BMRBj - BMREntryMaster

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	3	MET	HA	H	4.469	0.002	1
2	1	3	MET	HB2	H	2.073	0.013	2
3	1	3	MET	HB3	H	2.053	0.016	2
4	1	3	MET	HG2	H	2.609	0.003	1
5	1	3	MET	HG3	H	2.609	0.003	1
6	1	3	MET	C	C	176.008	0.000	1
7	1	3	MET	CA	C	55.493	0.040	1
8	1	3	MET	CB	C	33.054	0.027	1
9	1	3	MET	CG	C	32.048	0.050	1
10	1	4	ALA	H	H	8.338	0.015	1
11	1	4	ALA	HA	H	4.375	0.006	1
12	1	4	ALA	HB1	H	1.408	0.013	1
13	1	4	ALA	HB2	H	1.408	0.013	1
14	1	4	ALA	HB3	H	1.408	0.013	1
15	1	4	ALA	C	C	177.746	0.000	1
16	1	4	ALA	CA	C	52.682	0.032	1
17	1	4	ALA	CB	C	19.313	0.059	1
18	1	4	ALA	N	N	125.578	0.022	1
19	1	5	THR	H	H	8.017	0.015	1
20	1	5	THR	HA	H	4.295	0.020	1
21	1	5	THR	HB	H	4.214	0.012	1
22	1	5	THR	HG21	H	1.210	0.001	1
23	1	5	THR	HG22	H	1.210	0.001	1
24	1	5	THR	HG23	H	1.210	0.001	1
25	1	5	THR	C	C	174.168	0.000	1
26	1	5	THR	CA	C	61.726	0.038	1
27	1	5	THR	CB	C	69.837	0.024	1
28	1	5	THR	CG2	C	21.700	0.025	1
29	1	5	THR	N	N	113.075	0.031	1
30	1	6	ALA	H	H	8.203	0.016	1
31	1	6	ALA	HA	H	4.377	0.004	1
32	1	6	ALA	HB1	H	1.389	0.004	1
33	1	6	ALA	HB2	H	1.389	0.004	1
34	1	6	ALA	HB3	H	1.389	0.004	1
35	1	6	ALA	C	C	177.422	0.000	1
36	1	6	ALA	CA	C	52.483	0.048	1
37	1	6	ALA	CB	C	19.430	0.027	1
38	1	6	ALA	N	N	126.357	0.026	1
39	1	7	VAL	H	H	8.024	0.014	1
40	1	7	VAL	HA	H	4.106	0.005	1
41	1	7	VAL	HB	H	2.068	0.007	1
42	1	7	VAL	HG11	H	0.933	0.002	2
43	1	7	VAL	HG12	H	0.933	0.002	2
44	1	7	VAL	HG13	H	0.933	0.002	2
45	1	7	VAL	HG21	H	0.931	0.002	2
46	1	7	VAL	HG22	H	0.931	0.002	2
47	1	7	VAL	HG23	H	0.931	0.002	2
48	1	7	VAL	C	C	176.008	0.000	1
49	1	7	VAL	CA	C	62.106	0.026	1
50	1	7	VAL	CB	C	32.817	0.053	1
51	1	7	VAL	CG1	C	20.563	0.016	2
52	1	7	VAL	CG2	C	21.295	0.064	2
53	1	7	VAL	N	N	119.251	0.022	1
54	1	8	GLN	H	H	8.365	0.013	1
55	1	8	GLN	HA	H	4.315	0.005	1
56	1	8	GLN	HB2	H	1.982	0.015	2
57	1	8	GLN	HB3	H	2.025	0.016	2
58	1	8	GLN	HG2	H	2.332	0.004	1
59	1	8	GLN	HG3	H	2.332	0.004	1
60	1	8	GLN	HE21	H	7.572	0.000	1
61	1	8	GLN	HE22	H	6.800	0.000	1
62	1	8	GLN	C	C	175.388	0.000	1
63	1	8	GLN	CA	C	55.830	0.019	1
64	1	8	GLN	CB	C	29.900	0.067	1
65	1	8	GLN	CG	C	33.991	0.038	1
66	1	8	GLN	N	N	124.202	0.021	1
67	1	8	GLN	NE2	N	112.051	0.048	1
68	1	9	ASN	H	H	8.643	0.015	1
69	1	9	ASN	HA	H	4.990	0.005	1
70	1	9	ASN	HB2	H	2.858	0.006	2
71	1	9	ASN	HB3	H	2.749	0.000	2
72	1	9	ASN	HD21	H	6.981	0.000	1
73	1	9	ASN	HD22	H	7.654	0.000	1
74	1	9	ASN	CA	C	51.293	0.047	1
75	1	9	ASN	CB	C	38.965	0.028	1
76	1	9	ASN	N	N	122.340	0.011	1
77	1	9	ASN	ND2	N	112.797	0.002	1
78	1	10	PRO	HA	H	4.469	0.019	1
79	1	10	PRO	HB2	H	1.953	0.007	2
80	1	10	PRO	HB3	H	2.311	0.003	2
81	1	10	PRO	HG2	H	2.019	0.003	1
82	1	10	PRO	HG3	H	2.020	0.003	1
83	1	10	PRO	HD2	H	3.585	0.004	2
84	1	10	PRO	HD3	H	3.581	0.009	2
85	1	10	PRO	C	C	176.877	0.000	1
86	1	10	PRO	CA	C	63.131	0.028	1
87	1	10	PRO	CB	C	32.267	0.039	1
88	1	10	PRO	CG	C	27.057	0.042	1
89	1	10	PRO	CD	C	49.682	0.016	1
90	1	11	LEU	H	H	8.479	0.013	1
91	1	11	LEU	HA	H	4.200	0.005	1
92	1	11	LEU	HB2	H	1.804	0.004	2
93	1	11	LEU	HB3	H	1.443	0.006	2
94	1	11	LEU	HG	H	1.682	0.010	1
95	1	11	LEU	HD11	H	0.763	0.014	2
96	1	11	LEU	HD12	H	0.763	0.014	2
97	1	11	LEU	HD13	H	0.763	0.014	2
98	1	11	LEU	HD21	H	0.697	0.010	2
99	1	11	LEU	HD22	H	0.697	0.010	2
100	1	11	LEU	HD23	H	0.697	0.010	2
101	1	11	LEU	CA	C	58.985	0.039	1
102	1	11	LEU	CB	C	41.648	0.051	1
103	1	11	LEU	CG	C	28.802	0.092	1
104	1	11	LEU	CD1	C	25.334	0.029	2
105	1	11	LEU	CD2	C	24.736	0.126	2
106	1	11	LEU	N	N	120.585	0.021	1
107	1	12	GLU	H	H	8.103	0.008	1
108	1	12	GLU	HA	H	3.614	0.008	1
109	1	12	GLU	HB2	H	1.944	0.001	2
110	1	12	GLU	HB3	H	2.244	0.013	2
111	1	12	GLU	HG2	H	2.046	0.018	2
112	1	12	GLU	HG3	H	2.298	0.000	2
113	1	12	GLU	C	C	178.390	0.000	1
114	1	12	GLU	CA	C	60.151	0.057	1
115	1	12	GLU	CB	C	29.904	0.014	1
116	1	12	GLU	CG	C	37.749	0.027	1
117	1	12	GLU	N	N	118.762	0.049	1
118	1	13	THR	H	H	7.835	0.011	1
119	1	13	THR	HA	H	3.895	0.004	1
120	1	13	THR	HB	H	4.280	0.006	1
121	1	13	THR	HG21	H	1.287	0.003	1
122	1	13	THR	HG22	H	1.287	0.003	1
123	1	13	THR	HG23	H	1.287	0.003	1
124	1	13	THR	C	C	176.158	0.000	1
125	1	13	THR	CA	C	66.857	0.060	1
126	1	13	THR	CB	C	68.616	0.040	1
127	1	13	THR	CG2	C	22.072	0.036	1
128	1	13	THR	N	N	113.603	0.033	1
129	1	14	VAL	H	H	7.446	0.008	1
130	1	14	VAL	HA	H	3.804	0.004	1
131	1	14	VAL	HB	H	2.390	0.008	1
132	1	14	VAL	HG11	H	0.960	0.010	2
133	1	14	VAL	HG12	H	0.960	0.010	2
134	1	14	VAL	HG13	H	0.960	0.010	2
135	1	14	VAL	HG21	H	1.188	0.003	2
136	1	14	VAL	HG22	H	1.188	0.003	2
137	1	14	VAL	HG23	H	1.188	0.003	2
138	1	14	VAL	C	C	178.698	0.000	1
139	1	14	VAL	CA	C	66.397	0.011	1
140	1	14	VAL	CB	C	32.250	0.035	1
141	1	14	VAL	CG1	C	22.064	0.017	2
142	1	14	VAL	CG2	C	22.913	0.027	2
143	1	14	VAL	N	N	121.094	0.021	1
144	1	15	VAL	H	H	8.122	0.011	1
145	1	15	VAL	HA	H	3.648	0.007	1
146	1	15	VAL	HB	H	2.364	0.006	1
147	1	15	VAL	HG11	H	1.267	0.017	2
148	1	15	VAL	HG12	H	1.267	0.017	2
149	1	15	VAL	HG13	H	1.267	0.017	2
150	1	15	VAL	HG21	H	1.237	0.014	2
151	1	15	VAL	HG22	H	1.237	0.014	2
152	1	15	VAL	HG23	H	1.237	0.014	2
153	1	15	VAL	C	C	176.776	0.000	1
154	1	15	VAL	CA	C	67.336	0.030	1
155	1	15	VAL	CB	C	31.328	0.036	1
156	1	15	VAL	CG1	C	23.396	0.085	2
157	1	15	VAL	CG2	C	22.676	0.022	2
158	1	15	VAL	N	N	120.018	0.044	1
159	1	16	LEU	H	H	8.796	0.011	1
160	1	16	LEU	HA	H	4.218	0.007	1
161	1	16	LEU	HB2	H	2.191	0.011	2
162	1	16	LEU	HB3	H	1.692	0.006	2
163	1	16	LEU	HG	H	1.691	0.004	1
164	1	16	LEU	HD11	H	1.096	0.014	2
165	1	16	LEU	HD12	H	1.096	0.014	2
166	1	16	LEU	HD13	H	1.096	0.014	2
167	1	16	LEU	HD21	H	1.126	0.012	2
168	1	16	LEU	HD22	H	1.126	0.012	2
169	1	16	LEU	HD23	H	1.126	0.012	2
170	1	16	LEU	C	C	178.233	0.000	1
171	1	16	LEU	CA	C	58.747	0.058	1
172	1	16	LEU	CB	C	42.523	0.043	1
173	1	16	LEU	CG	C	27.282	0.055	1
174	1	16	LEU	CD1	C	25.916	0.039	2
175	1	16	LEU	CD2	C	24.449	0.049	2
176	1	16	LEU	N	N	119.617	0.021	1
177	1	17	GLN	H	H	8.390	0.012	1
178	1	17	GLN	HA	H	3.888	0.007	1
179	1	17	GLN	HB2	H	2.285	0.009	2
180	1	17	GLN	HB3	H	2.161	0.005	2
181	1	17	GLN	HG2	H	2.464	0.021	2
182	1	17	GLN	HG3	H	2.491	0.018	2
183	1	17	GLN	HE21	H	6.898	0.000	1
184	1	17	GLN	HE22	H	7.666	0.000	1
185	1	17	GLN	C	C	178.110	0.000	1
186	1	17	GLN	CA	C	58.832	0.042	1
187	1	17	GLN	CB	C	28.142	0.052	1
188	1	17	GLN	CG	C	33.995	0.003	1
189	1	17	GLN	N	N	117.554	0.024	1
190	1	17	GLN	NE2	N	114.108	0.004	1
191	1	18	ALA	H	H	8.106	0.010	1
192	1	18	ALA	HA	H	4.214	0.004	1
193	1	18	ALA	HB1	H	1.429	0.002	1
194	1	18	ALA	HB2	H	1.429	0.002	1
195	1	18	ALA	HB3	H	1.429	0.002	1
196	1	18	ALA	C	C	179.152	0.000	1
197	1	18	ALA	CA	C	55.081	0.030	1
198	1	18	ALA	CB	C	17.362	0.017	1
199	1	18	ALA	N	N	120.854	0.031	1
200	1	19	TRP	H	H	8.401	0.011	1
201	1	19	TRP	HA	H	4.499	0.007	1
202	1	19	TRP	HB2	H	3.207	0.020	2
203	1	19	TRP	HB3	H	3.248	0.025	2
204	1	19	TRP	HD1	H	5.753	0.000	1
205	1	19	TRP	HE3	H	7.150	0.000	1
206	1	19	TRP	HZ2	H	7.314	0.000	1
207	1	19	TRP	HZ3	H	6.505	0.000	1
208	1	19	TRP	HH2	H	7.007	0.000	1
209	1	19	TRP	C	C	179.656	0.000	1
210	1	19	TRP	CA	C	59.315	0.037	1
211	1	19	TRP	CB	C	29.618	0.016	1
212	1	19	TRP	CD1	C	126.149	0.000	1
213	1	19	TRP	CE3	C	121.555	0.000	1
214	1	19	TRP	CZ2	C	114.419	0.000	1
215	1	19	TRP	CZ3	C	120.336	0.000	1
216	1	19	TRP	CH2	C	124.807	0.000	1
217	1	19	TRP	N	N	116.372	0.026	1
218	1	20	LYS	H	H	8.860	0.009	1
219	1	20	LYS	HA	H	3.410	0.009	1
220	1	20	LYS	HB2	H	1.851	0.012	2
221	1	20	LYS	HB3	H	1.840	0.013	2
222	1	20	LYS	HG2	H	1.452	0.005	2
223	1	20	LYS	HG3	H	1.803	0.008	2
224	1	20	LYS	HD2	H	1.754	0.001	1
225	1	20	LYS	HD3	H	1.754	0.001	1
226	1	20	LYS	HE2	H	2.981	0.004	2
227	1	20	LYS	HE3	H	3.109	0.002	2
228	1	20	LYS	C	C	178.992	0.000	1
229	1	20	LYS	CA	C	61.436	0.043	1
230	1	20	LYS	CB	C	32.356	0.058	1
231	1	20	LYS	CG	C	25.931	0.060	1
232	1	20	LYS	CD	C	30.109	0.058	1
233	1	20	LYS	CE	C	43.172	0.000	1
234	1	20	LYS	N	N	122.454	0.012	1
235	1	21	ASP	H	H	8.221	0.012	1
236	1	21	ASP	HA	H	4.200	0.009	1
237	1	21	ASP	HB2	H	2.651	0.003	2
238	1	21	ASP	HB3	H	2.832	0.002	2
239	1	21	ASP	C	C	177.932	0.000	1
240	1	21	ASP	CA	C	57.201	0.021	1
241	1	21	ASP	CB	C	41.207	0.020	1
242	1	21	ASP	N	N	119.446	0.036	1
243	1	22	ILE	H	H	7.625	0.010	1
244	1	22	ILE	HA	H	3.466	0.009	1
245	1	22	ILE	HB	H	1.371	0.010	1
246	1	22	ILE	HG12	H	1.715	0.016	2
247	1	22	ILE	HG13	H	0.942	0.010	2
248	1	22	ILE	HG21	H	0.613	0.003	1
249	1	22	ILE	HG22	H	0.613	0.003	1
250	1	22	ILE	HG23	H	0.613	0.003	1
251	1	22	ILE	HD11	H	0.738	0.003	1
252	1	22	ILE	HD12	H	0.738	0.003	1
253	1	22	ILE	HD13	H	0.738	0.003	1
254	1	22	ILE	C	C	176.681	0.000	1
255	1	22	ILE	CA	C	63.784	0.019	1
256	1	22	ILE	CB	C	39.741	0.031	1
257	1	22	ILE	CG1	C	29.425	0.061	1
258	1	22	ILE	CG2	C	17.161	0.028	1
259	1	22	ILE	CD1	C	13.879	0.037	1
260	1	22	ILE	N	N	118.187	0.019	1
261	1	23	SER	H	H	7.882	0.012	1
262	1	23	SER	HA	H	3.026	0.008	1
263	1	23	SER	HB2	H	1.443	0.011	2
264	1	23	SER	HB3	H	3.028	0.002	2
265	1	23	SER	C	C	175.934	0.000	1
266	1	23	SER	CA	C	59.225	0.027	1
267	1	23	SER	CB	C	65.189	0.019	1
268	1	23	SER	N	N	111.745	0.024	1
269	1	24	GLY	H	H	7.667	0.012	1
270	1	24	GLY	HA2	H	3.724	0.005	2
271	1	24	GLY	HA3	H	3.999	0.008	2
272	1	24	GLY	C	C	173.804	0.000	1
273	1	24	GLY	CA	C	45.756	0.030	1
274	1	24	GLY	N	N	112.237	0.038	1
275	1	25	ALA	H	H	7.368	0.011	1
276	1	25	ALA	HA	H	4.377	0.003	1
277	1	25	ALA	HB1	H	1.185	0.004	1
278	1	25	ALA	HB2	H	1.185	0.004	1
279	1	25	ALA	HB3	H	1.185	0.004	1
280	1	25	ALA	C	C	176.229	0.000	1
281	1	25	ALA	CA	C	51.829	0.033	1
282	1	25	ALA	CB	C	18.403	0.040	1
283	1	25	ALA	N	N	123.298	0.027	1
284	1	26	ASP	H	H	8.151	0.011	1
285	1	26	ASP	HA	H	4.516	0.007	1
286	1	26	ASP	HB2	H	2.664	0.019	2
287	1	26	ASP	HB3	H	2.659	0.023	2
288	1	26	ASP	C	C	176.178	0.000	1
289	1	26	ASP	CA	C	55.910	0.055	1
290	1	26	ASP	CB	C	42.053	0.021	1
291	1	26	ASP	N	N	121.503	0.030	1
292	1	27	ASP	H	H	8.503	0.015	1
293	1	27	ASP	HA	H	4.707	0.015	1
294	1	27	ASP	HB2	H	2.724	0.010	2
295	1	27	ASP	HB3	H	2.733	0.007	2
296	1	27	ASP	C	C	175.042	0.000	1
297	1	27	ASP	CA	C	53.319	0.040	1
298	1	27	ASP	N	N	117.550	0.015	1
299	1	28	PHE	H	H	7.661	0.011	1
300	1	28	PHE	HA	H	4.467	0.005	1
301	1	28	PHE	HB2	H	3.175	0.004	2
302	1	28	PHE	HB3	H	2.878	0.002	2
303	1	28	PHE	HD1	H	7.217	0.000	1
304	1	28	PHE	HD2	H	7.217	0.000	1
305	1	28	PHE	HE1	H	6.656	0.000	1
306	1	28	PHE	HE2	H	6.656	0.000	1
307	1	28	PHE	C	C	174.677	0.000	1
308	1	28	PHE	CA	C	59.352	0.064	1
309	1	28	PHE	CB	C	41.861	0.018	1
310	1	28	PHE	CD1	C	132.272	0.000	1
311	1	28	PHE	CD2	C	132.272	0.000	1
312	1	28	PHE	CE1	C	130.757	0.000	1
313	1	28	PHE	CE2	C	130.757	0.000	1
314	1	28	PHE	N	N	124.327	0.015	1
315	1	29	THR	H	H	8.543	0.012	1
316	1	29	THR	HA	H	4.948	0.003	1
317	1	29	THR	HB	H	4.538	0.008	1
318	1	29	THR	HG21	H	1.202	0.004	1
319	1	29	THR	HG22	H	1.202	0.004	1
320	1	29	THR	HG23	H	1.202	0.004	1
321	1	29	THR	C	C	176.339	0.000	1
322	1	29	THR	CA	C	60.385	0.055	1
323	1	29	THR	CB	C	71.742	0.034	1
324	1	29	THR	CG2	C	21.004	0.018	1
325	1	29	THR	N	N	117.754	0.019	1
326	1	30	THR	H	H	8.394	0.011	1
327	1	30	THR	HA	H	3.939	0.011	1
328	1	30	THR	HB	H	4.374	0.008	1
329	1	30	THR	HG21	H	1.376	0.009	1
330	1	30	THR	HG22	H	1.376	0.009	1
331	1	30	THR	HG23	H	1.376	0.009	1
332	1	30	THR	C	C	173.572	0.000	1
333	1	30	THR	CA	C	64.538	0.040	1
334	1	30	THR	CB	C	68.500	0.023	1
335	1	30	THR	CG2	C	23.708	0.019	1
336	1	30	THR	N	N	107.499	0.048	1
337	1	31	THR	H	H	7.329	0.010	1
338	1	31	THR	HA	H	4.463	0.002	1
339	1	31	THR	HB	H	4.397	0.010	1
340	1	31	THR	HG21	H	1.034	0.005	1
341	1	31	THR	HG22	H	1.034	0.005	1
342	1	31	THR	HG23	H	1.034	0.005	1
343	1	31	THR	C	C	174.449	0.000	1
344	1	31	THR	CA	C	60.532	0.053	1
345	1	31	THR	CB	C	69.252	0.053	1
346	1	31	THR	CG2	C	21.369	0.037	1
347	1	31	THR	N	N	105.280	0.024	1
348	1	32	ASP	H	H	6.517	0.011	1
349	1	32	ASP	HA	H	4.367	0.013	1
350	1	32	ASP	HB2	H	1.282	0.004	2
351	1	32	ASP	HB3	H	1.795	0.007	2
352	1	32	ASP	C	C	175.480	0.000	1
353	1	32	ASP	CA	C	54.444	0.012	1
354	1	32	ASP	CB	C	41.941	0.016	1
355	1	32	ASP	N	N	123.110	0.023	1
356	1	33	SER	H	H	8.447	0.013	1
357	1	33	SER	HA	H	4.662	0.007	1
358	1	33	SER	HB2	H	3.846	0.004	2
359	1	33	SER	HB3	H	4.003	0.014	2
360	1	33	SER	C	C	177.519	0.000	1
361	1	33	SER	CA	C	56.778	0.071	1
362	1	33	SER	CB	C	63.974	0.056	1
363	1	33	SER	N	N	114.439	0.027	1
364	1	34	PHE	H	H	8.018	0.011	1
365	1	34	PHE	HA	H	4.288	0.003	1
366	1	34	PHE	HB2	H	2.408	0.010	2
367	1	34	PHE	HB3	H	2.655	0.004	2
368	1	34	PHE	C	C	178.513	0.000	1
369	1	34	PHE	CA	C	60.253	0.063	1
370	1	34	PHE	CB	C	39.022	0.023	1
371	1	34	PHE	N	N	126.033	0.039	1
372	1	35	LEU	H	H	8.530	0.010	1
373	1	35	LEU	HA	H	4.356	0.005	1
374	1	35	LEU	HB2	H	1.701	0.004	1
375	1	35	LEU	HB3	H	1.701	0.004	1
376	1	35	LEU	HG	H	1.698	0.005	1
377	1	35	LEU	HD11	H	0.800	0.015	2
378	1	35	LEU	HD12	H	0.800	0.015	2
379	1	35	LEU	HD13	H	0.800	0.015	2
380	1	35	LEU	HD21	H	0.939	0.006	2
381	1	35	LEU	HD22	H	0.939	0.006	2
382	1	35	LEU	HD23	H	0.939	0.006	2
383	1	35	LEU	C	C	178.751	0.000	1
384	1	35	LEU	CA	C	56.636	0.048	1
385	1	35	LEU	CB	C	41.915	0.044	1
386	1	35	LEU	CG	C	27.524	0.046	1
387	1	35	LEU	CD1	C	24.087	0.022	2
388	1	35	LEU	CD2	C	24.948	0.033	2
389	1	35	LEU	N	N	116.825	0.025	1
390	1	36	GLY	H	H	8.061	0.013	1
391	1	36	GLY	HA2	H	3.987	0.010	2
392	1	36	GLY	HA3	H	4.093	0.011	2
393	1	36	GLY	CA	C	45.964	0.077	1
394	1	36	GLY	N	N	106.863	0.036	1
395	1	37	HIS	HA	H	4.821	0.012	1
396	1	37	HIS	HB2	H	3.673	0.005	2
397	1	37	HIS	HB3	H	3.385	0.004	2
398	1	37	HIS	HD2	H	7.337	0.000	1
399	1	37	HIS	C	C	175.754	0.000	1
400	1	37	HIS	CA	C	56.681	0.076	1
401	1	37	HIS	CB	C	30.580	0.000	1
402	1	37	HIS	CD2	C	120.390	0.000	1
403	1	38	GLY	H	H	8.357	0.017	1
404	1	38	GLY	HA2	H	4.203	0.006	2
405	1	38	GLY	HA3	H	3.967	0.008	2
406	1	38	GLY	C	C	174.940	0.000	1
407	1	38	GLY	CA	C	45.741	0.038	1
408	1	38	GLY	N	N	108.857	0.030	1
409	1	39	GLY	H	H	8.171	0.012	1
410	1	39	GLY	HA2	H	3.943	0.013	2
411	1	39	GLY	HA3	H	4.235	0.013	2
412	1	39	GLY	C	C	173.163	0.000	1
413	1	39	GLY	CA	C	45.776	0.050	1
414	1	39	GLY	N	N	108.337	0.021	1
415	1	40	ASN	H	H	8.398	0.014	1
416	1	40	ASN	HA	H	4.657	0.015	1
417	1	40	ASN	HB2	H	2.747	0.002	2
418	1	40	ASN	HB3	H	2.464	0.005	2
419	1	40	ASN	HD21	H	7.450	0.001	1
420	1	40	ASN	HD22	H	6.618	0.002	1
421	1	40	ASN	C	C	175.845	0.000	1
422	1	40	ASN	CA	C	52.449	0.035	1
423	1	40	ASN	CB	C	39.265	0.058	1
424	1	40	ASN	N	N	119.857	0.032	1
425	1	40	ASN	ND2	N	111.680	0.031	1
426	1	41	4HH	H	H	9.016	0.012	1
427	1	41	4HH	C	C	175.646	0.000	1
428	1	41	4HH	N	N	117.887	0.043	1
429	1	41	4HH	CA	C	60.137	0.066	1
430	1	41	4HH	CB	C	65.829	0.017	1
431	1	41	4HH	CJ	C	74.161	0.022	1
432	1	41	4HH	CL1	C	23.929	0.005	1
433	1	41	4HH	CL2	C	21.526	0.018	1
434	1	41	4HH	CL3	C	177.309	0.000	1
435	1	41	4HH	CM	C	76.882	0.037	1
436	1	41	4HH	CO	C	38.168	0.035	1
437	1	41	4HH	CP	C	38.032	0.028	1
438	1	41	4HH	CQ	C	176.553	0.000	1
439	1	41	4HH	CS	C	45.069	0.036	1
440	1	41	4HH	CT	C	26.008	0.017	1
441	1	41	4HH	HA	H	3.866	0.023	1
442	1	41	4HH	HB2	H	4.186	0.012	2
443	1	41	4HH	HB3	H	4.189	0.012	2
444	1	41	4HH	HJ2	H	3.817	0.003	2
445	1	41	4HH	HJ3	H	3.398	0.006	2
446	1	41	4HH	HL11	H	1.008	0.001	1
447	1	41	4HH	HL12	H	1.008	0.001	1
448	1	41	4HH	HL13	H	1.008	0.001	1
449	1	41	4HH	HL21	H	0.860	0.002	1
450	1	41	4HH	HL22	H	0.860	0.002	1
451	1	41	4HH	HL23	H	0.860	0.002	1
452	1	41	4HH	HL3	H	4.034	0.002	1
453	1	41	4HH	HN	H	7.917	0.021	1
454	1	41	4HH	HO2	H	3.424	0.010	1
455	1	41	4HH	HO3	H	3.424	0.010	1
456	1	41	4HH	HP2	H	2.410	0.002	1
457	1	41	4HH	HP3	H	2.410	0.002	1
458	1	41	4HH	HR	H	8.081	0.011	1
459	1	41	4HH	HS2	H	3.293	0.002	1
460	1	41	4HH	HS3	H	3.293	0.002	1
461	1	41	4HH	HT2	H	2.588	0.002	1
462	1	41	4HH	HT3	H	2.588	0.002	1
463	1	41	4HH	NN	N	119.915	0.018	1
464	1	41	4HH	NR	N	124.014	0.015	1
465	1	42	LEU	H	H	8.146	0.011	1
466	1	42	LEU	HA	H	4.168	0.016	1
467	1	42	LEU	HB2	H	1.606	0.007	2
468	1	42	LEU	HB3	H	1.487	0.012	2
469	1	42	LEU	HG	H	1.610	0.008	1
470	1	42	LEU	HD11	H	0.873	0.013	2
471	1	42	LEU	HD12	H	0.873	0.013	2
472	1	42	LEU	HD13	H	0.873	0.013	2
473	1	42	LEU	HD21	H	0.900	0.013	2
474	1	42	LEU	HD22	H	0.900	0.013	2
475	1	42	LEU	HD23	H	0.900	0.013	2
476	1	42	LEU	C	C	179.525	0.000	1
477	1	42	LEU	CA	C	57.758	0.023	1
478	1	42	LEU	CB	C	41.142	0.036	1
479	1	42	LEU	CG	C	27.092	0.053	1
480	1	42	LEU	CD1	C	24.123	0.024	2
481	1	42	LEU	CD2	C	24.142	0.044	2
482	1	42	LEU	N	N	122.822	0.022	1
483	1	43	HIS	H	H	7.766	0.008	1
484	1	43	HIS	HA	H	4.445	0.013	1
485	1	43	HIS	HB2	H	3.180	0.002	2
486	1	43	HIS	HB3	H	2.965	0.010	2
487	1	43	HIS	HD2	H	6.722	0.000	1
488	1	43	HIS	C	C	178.299	0.000	1
489	1	43	HIS	CA	C	57.593	0.057	1
490	1	43	HIS	CB	C	31.303	0.018	1
491	1	43	HIS	CD2	C	117.258	0.000	1
492	1	43	HIS	N	N	117.531	0.038	1
493	1	44	PHE	H	H	7.823	0.010	1
494	1	44	PHE	HA	H	4.409	0.010	1
495	1	44	PHE	HB2	H	2.986	0.002	2
496	1	44	PHE	HB3	H	3.361	0.008	2
497	1	44	PHE	HD1	H	6.965	0.016	1
498	1	44	PHE	HD2	H	6.965	0.016	1
499	1	44	PHE	HE1	H	7.092	0.000	1
500	1	44	PHE	HE2	H	7.092	0.000	1
501	1	44	PHE	C	C	177.534	0.000	1
502	1	44	PHE	CA	C	59.672	0.038	1
503	1	44	PHE	CB	C	37.758	0.025	1
504	1	44	PHE	CD1	C	130.353	0.000	1
505	1	44	PHE	CD2	C	130.353	0.000	1
506	1	44	PHE	CE1	C	131.416	0.000	1
507	1	44	PHE	CE2	C	131.416	0.000	1
508	1	44	PHE	N	N	118.186	0.032	1
509	1	45	VAL	H	H	7.670	0.011	1
510	1	45	VAL	HA	H	3.855	0.008	1
511	1	45	VAL	HB	H	2.344	0.007	1
512	1	45	VAL	HG11	H	1.060	0.011	2
513	1	45	VAL	HG12	H	1.060	0.011	2
514	1	45	VAL	HG13	H	1.060	0.011	2
515	1	45	VAL	HG21	H	1.228	0.007	2
516	1	45	VAL	HG22	H	1.228	0.007	2
517	1	45	VAL	HG23	H	1.228	0.007	2
518	1	45	VAL	C	C	179.287	0.000	1
519	1	45	VAL	CA	C	65.707	0.020	1
520	1	45	VAL	CB	C	32.131	0.038	1
521	1	45	VAL	CG1	C	20.914	0.040	2
522	1	45	VAL	CG2	C	22.694	0.021	2
523	1	45	VAL	N	N	119.594	0.033	1
524	1	46	GLN	H	H	7.984	0.007	1
525	1	46	GLN	HA	H	4.157	0.007	1
526	1	46	GLN	HB2	H	2.057	0.016	2
527	1	46	GLN	HB3	H	2.317	0.009	2
528	1	46	GLN	HG2	H	2.449	0.006	2
529	1	46	GLN	HG3	H	2.619	0.004	2
530	1	46	GLN	HE21	H	6.876	0.002	1
531	1	46	GLN	HE22	H	7.300	0.000	1
532	1	46	GLN	C	C	178.832	0.000	1
533	1	46	GLN	CA	C	58.803	0.040	1
534	1	46	GLN	CB	C	29.015	0.067	1
535	1	46	GLN	CG	C	34.519	0.051	1
536	1	46	GLN	N	N	118.950	0.027	1
537	1	46	GLN	NE2	N	110.229	0.000	1
538	1	47	LEU	H	H	8.552	0.009	1
539	1	47	LEU	HA	H	3.970	0.009	1
540	1	47	LEU	HB2	H	2.038	0.008	2
541	1	47	LEU	HB3	H	1.681	0.012	2
542	1	47	LEU	HG	H	1.382	0.007	1
543	1	47	LEU	HD11	H	0.332	0.010	2
544	1	47	LEU	HD12	H	0.332	0.010	2
545	1	47	LEU	HD13	H	0.332	0.010	2
546	1	47	LEU	HD21	H	0.992	0.014	2
547	1	47	LEU	HD22	H	0.992	0.014	2
548	1	47	LEU	HD23	H	0.992	0.014	2
549	1	47	LEU	C	C	177.398	0.000	1
550	1	47	LEU	CA	C	58.488	0.061	1
551	1	47	LEU	CB	C	41.792	0.044	1
552	1	47	LEU	CG	C	26.908	0.076	1
553	1	47	LEU	CD1	C	25.734	0.038	2
554	1	47	LEU	CD2	C	23.415	0.033	2
555	1	47	LEU	N	N	121.491	0.016	1
556	1	48	ALA	H	H	8.138	0.011	1
557	1	48	ALA	HA	H	3.695	0.005	1
558	1	48	ALA	HB1	H	1.374	0.006	1
559	1	48	ALA	HB2	H	1.374	0.006	1
560	1	48	ALA	HB3	H	1.374	0.006	1
561	1	48	ALA	C	C	178.515	0.000	1
562	1	48	ALA	CA	C	56.204	0.019	1
563	1	48	ALA	CB	C	17.309	0.018	1
564	1	48	ALA	N	N	120.588	0.026	1
565	1	49	SER	H	H	7.869	0.012	1
566	1	49	SER	HA	H	4.286	0.003	1
567	1	49	SER	HB2	H	4.017	0.017	2
568	1	49	SER	HB3	H	4.037	0.008	2
569	1	49	SER	C	C	177.616	0.000	1
570	1	49	SER	CA	C	61.405	0.036	1
571	1	49	SER	CB	C	63.127	0.043	1
572	1	49	SER	N	N	110.210	0.020	1
573	1	50	ARG	H	H	8.353	0.013	1
574	1	50	ARG	HA	H	4.145	0.006	1
575	1	50	ARG	HB2	H	2.123	0.001	2
576	1	50	ARG	HB3	H	1.916	0.000	2
577	1	50	ARG	HG2	H	1.749	0.006	1
578	1	50	ARG	HG3	H	1.749	0.006	1
579	1	50	ARG	HD2	H	3.168	0.000	2
580	1	50	ARG	HD3	H	3.288	0.011	2
581	1	50	ARG	C	C	177.874	0.000	1
582	1	50	ARG	CA	C	59.090	0.014	1
583	1	50	ARG	CB	C	29.890	0.015	1
584	1	50	ARG	CG	C	26.754	0.013	1
585	1	50	ARG	CD	C	42.845	0.088	1
586	1	50	ARG	N	N	121.635	0.018	1
587	1	51	LEU	H	H	8.530	0.013	1
588	1	51	LEU	HA	H	4.078	0.008	1
589	1	51	LEU	HB2	H	1.501	0.006	2
590	1	51	LEU	HB3	H	2.119	0.015	2
591	1	51	LEU	HG	H	2.315	0.017	1
592	1	51	LEU	HD11	H	0.953	0.012	2
593	1	51	LEU	HD12	H	0.953	0.012	2
594	1	51	LEU	HD13	H	0.953	0.012	2
595	1	51	LEU	HD21	H	0.955	0.012	2
596	1	51	LEU	HD22	H	0.955	0.012	2
597	1	51	LEU	HD23	H	0.955	0.012	2
598	1	51	LEU	C	C	178.832	0.000	1
599	1	51	LEU	CA	C	57.976	0.073	1
600	1	51	LEU	CB	C	41.135	0.017	1
601	1	51	LEU	CG	C	26.567	0.009	1
602	1	51	LEU	CD1	C	27.036	0.049	2
603	1	51	LEU	CD2	C	27.021	0.040	2
604	1	51	LEU	N	N	116.828	0.021	1
605	1	52	GLN	H	H	8.428	0.014	1
606	1	52	GLN	HA	H	4.666	0.004	1
607	1	52	GLN	HB2	H	2.284	0.003	2
608	1	52	GLN	HB3	H	2.497	0.006	2
609	1	52	GLN	HG2	H	2.748	0.001	2
610	1	52	GLN	HG3	H	2.414	0.000	2
611	1	52	GLN	HE21	H	6.742	0.002	1
612	1	52	GLN	HE22	H	7.402	0.002	1
613	1	52	GLN	C	C	179.828	0.000	1
614	1	52	GLN	CA	C	59.418	0.031	1
615	1	52	GLN	CB	C	28.659	0.029	1
616	1	52	GLN	CG	C	33.559	0.042	1
617	1	52	GLN	N	N	120.408	0.025	1
618	1	52	GLN	NE2	N	110.132	0.024	1
619	1	53	LYS	H	H	7.684	0.009	1
620	1	53	LYS	HA	H	4.105	0.012	1
621	1	53	LYS	HB2	H	2.016	0.004	1
622	1	53	LYS	HB3	H	2.016	0.004	1
623	1	53	LYS	HG2	H	1.517	0.020	2
624	1	53	LYS	HG3	H	1.536	0.011	2
625	1	53	LYS	HD2	H	1.715	0.004	1
626	1	53	LYS	HD3	H	1.715	0.004	1
627	1	53	LYS	HE2	H	2.985	0.002	1
628	1	53	LYS	HE3	H	2.986	0.001	1
629	1	53	LYS	C	C	178.625	0.000	1
630	1	53	LYS	CA	C	58.919	0.075	1
631	1	53	LYS	CB	C	32.366	0.065	1
632	1	53	LYS	CG	C	25.042	0.058	1
633	1	53	LYS	CD	C	28.992	0.025	1
634	1	53	LYS	CE	C	42.190	0.073	1
635	1	53	LYS	N	N	119.346	0.020	1
636	1	54	ILE	H	H	8.208	0.011	1
637	1	54	ILE	HA	H	3.603	0.004	1
638	1	54	ILE	HB	H	1.212	0.004	1
639	1	54	ILE	HG12	H	1.675	0.004	2
640	1	54	ILE	HG13	H	0.818	0.034	2
641	1	54	ILE	HG21	H	0.046	0.003	1
642	1	54	ILE	HG22	H	0.046	0.003	1
643	1	54	ILE	HG23	H	0.046	0.003	1
644	1	54	ILE	HD11	H	0.609	0.006	1
645	1	54	ILE	HD12	H	0.609	0.006	1
646	1	54	ILE	HD13	H	0.609	0.006	1
647	1	54	ILE	CA	C	65.119	0.101	1
648	1	54	ILE	CB	C	39.556	0.042	1
649	1	54	ILE	CG1	C	28.410	0.059	1
650	1	54	ILE	CG2	C	16.569	0.026	1
651	1	54	ILE	CD1	C	13.939	0.026	1
652	1	54	ILE	N	N	117.128	0.028	1
653	1	55	PHE	HA	H	4.757	0.011	1
654	1	55	PHE	HB2	H	2.899	0.003	2
655	1	55	PHE	HB3	H	3.153	0.003	2
656	1	55	PHE	HD1	H	7.450	0.000	1
657	1	55	PHE	HD2	H	7.450	0.000	1
658	1	55	PHE	HE1	H	7.223	0.000	1
659	1	55	PHE	HE2	H	7.223	0.000	1
660	1	55	PHE	C	C	177.199	0.000	1
661	1	55	PHE	CA	C	58.957	0.044	1
662	1	55	PHE	CB	C	40.599	0.011	1
663	1	55	PHE	CD1	C	132.181	0.000	1
664	1	55	PHE	CD2	C	132.181	0.000	1
665	1	55	PHE	CE1	C	131.438	0.000	1
666	1	55	PHE	CE2	C	131.438	0.000	1
667	1	56	GLY	H	H	8.262	0.011	1
668	1	56	GLY	HA2	H	4.000	0.004	1
669	1	56	GLY	HA3	H	4.000	0.004	1
670	1	56	GLY	C	C	173.842	0.000	1
671	1	56	GLY	CA	C	47.051	0.037	1
672	1	56	GLY	N	N	109.397	0.031	1
673	1	57	VAL	H	H	6.833	0.010	1
674	1	57	VAL	HA	H	4.488	0.002	1
675	1	57	VAL	HB	H	1.955	0.002	1
676	1	57	VAL	HG11	H	0.771	0.010	2
677	1	57	VAL	HG12	H	0.771	0.010	2
678	1	57	VAL	HG13	H	0.771	0.010	2
679	1	57	VAL	HG21	H	0.669	0.010	2
680	1	57	VAL	HG22	H	0.669	0.010	2
681	1	57	VAL	HG23	H	0.669	0.010	2
682	1	57	VAL	C	C	173.678	0.000	1
683	1	57	VAL	CA	C	58.263	0.052	1
684	1	57	VAL	CB	C	34.672	0.043	1
685	1	57	VAL	CG1	C	21.465	0.027	2
686	1	57	VAL	CG2	C	19.075	0.067	2
687	1	57	VAL	N	N	111.467	0.018	1
688	1	58	GLU	H	H	8.269	0.011	1
689	1	58	GLU	HA	H	4.113	0.005	1
690	1	58	GLU	HB2	H	1.960	0.006	2
691	1	58	GLU	HB3	H	1.948	0.012	2
692	1	58	GLU	HG2	H	2.235	0.027	2
693	1	58	GLU	HG3	H	2.261	0.025	2
694	1	58	GLU	C	C	176.391	0.000	1
695	1	58	GLU	CA	C	57.314	0.036	1
696	1	58	GLU	CB	C	29.474	0.030	1
697	1	58	GLU	CG	C	36.682	0.067	1
698	1	58	GLU	N	N	121.660	0.026	1
699	1	59	VAL	H	H	7.997	0.011	1
700	1	59	VAL	HA	H	4.560	0.003	1
701	1	59	VAL	HB	H	2.337	0.005	1
702	1	59	VAL	HG11	H	1.006	0.009	2
703	1	59	VAL	HG12	H	1.006	0.009	2
704	1	59	VAL	HG13	H	1.006	0.009	2
705	1	59	VAL	HG21	H	0.978	0.015	2
706	1	59	VAL	HG22	H	0.978	0.015	2
707	1	59	VAL	HG23	H	0.978	0.015	2
708	1	59	VAL	C	C	173.840	0.000	1
709	1	59	VAL	CA	C	61.888	0.040	1
710	1	59	VAL	CB	C	34.299	0.025	1
711	1	59	VAL	CG1	C	21.829	0.067	2
712	1	59	VAL	CG2	C	21.135	0.017	2
713	1	59	VAL	N	N	125.279	0.027	1
714	1	60	SER	H	H	9.935	0.009	1
715	1	60	SER	HA	H	5.041	0.004	1
716	1	60	SER	HB2	H	4.338	0.005	2
717	1	60	SER	HB3	H	3.981	0.008	2
718	1	60	SER	C	C	176.398	0.000	1
719	1	60	SER	CA	C	56.138	0.036	1
720	1	60	SER	CB	C	67.239	0.067	1
721	1	60	SER	N	N	123.676	0.024	1
722	1	61	THR	H	H	8.818	0.017	1
723	1	61	THR	HA	H	3.601	0.005	1
724	1	61	THR	HB	H	4.123	0.005	1
725	1	61	THR	HG21	H	1.277	0.006	1
726	1	61	THR	HG22	H	1.277	0.006	1
727	1	61	THR	HG23	H	1.277	0.006	1
728	1	61	THR	C	C	176.457	0.000	1
729	1	61	THR	CA	C	66.915	0.047	1
730	1	61	THR	CB	C	67.893	0.079	1
731	1	61	THR	CG2	C	23.499	0.032	1
732	1	61	THR	N	N	116.140	0.049	1
733	1	62	GLU	H	H	8.254	0.015	1
734	1	62	GLU	HA	H	4.008	0.015	1
735	1	62	GLU	HB2	H	1.999	0.006	2
736	1	62	GLU	HB3	H	1.913	0.015	2
737	1	62	GLU	HG2	H	2.284	0.006	1
738	1	62	GLU	C	C	178.668	0.000	1
739	1	62	GLU	CA	C	60.024	0.052	1
740	1	62	GLU	CB	C	29.079	0.049	1
741	1	62	GLU	CG	C	36.877	0.102	1
742	1	62	GLU	N	N	119.653	0.025	1
743	1	63	ASP	H	H	7.674	0.012	1
744	1	63	ASP	HA	H	4.145	0.010	1
745	1	63	ASP	HB2	H	2.966	0.006	2
746	1	63	ASP	HB3	H	1.818	0.011	2
747	1	63	ASP	C	C	177.984	0.000	1
748	1	63	ASP	CA	C	57.735	0.069	1
749	1	63	ASP	CB	C	41.236	0.016	1
750	1	63	ASP	N	N	119.178	0.032	1
751	1	64	VAL	H	H	7.295	0.008	1
752	1	64	VAL	HA	H	3.333	0.006	1
753	1	64	VAL	HB	H	1.905	0.010	1
754	1	64	VAL	HG11	H	0.014	0.014	2
755	1	64	VAL	HG12	H	0.014	0.014	2
756	1	64	VAL	HG13	H	0.014	0.014	2
757	1	64	VAL	HG21	H	0.771	0.005	2
758	1	64	VAL	HG22	H	0.771	0.005	2
759	1	64	VAL	HG23	H	0.771	0.005	2
760	1	64	VAL	C	C	176.254	0.000	1
761	1	64	VAL	CA	C	66.138	0.035	1
762	1	64	VAL	CB	C	30.938	0.025	1
763	1	64	VAL	CG1	C	21.719	0.030	2
764	1	64	VAL	CG2	C	21.719	0.034	2
765	1	64	VAL	N	N	119.430	0.051	1
766	1	65	PHE	H	H	7.370	0.008	1
767	1	65	PHE	HA	H	4.156	0.004	1
768	1	65	PHE	HB2	H	3.034	0.020	2
769	1	65	PHE	HB3	H	3.054	0.015	2
770	1	65	PHE	HD1	H	7.114	0.000	1
771	1	65	PHE	HD2	H	7.114	0.000	1
772	1	65	PHE	HE1	H	7.157	0.000	1
773	1	65	PHE	HE2	H	7.157	0.000	1
774	1	65	PHE	C	C	178.319	0.010	1
775	1	65	PHE	CA	C	60.441	0.064	1
776	1	65	PHE	CB	C	38.987	0.047	1
777	1	65	PHE	CD1	C	131.584	0.000	1
778	1	65	PHE	CD2	C	131.584	0.000	1
779	1	65	PHE	CE1	C	131.521	0.000	1
780	1	65	PHE	CE2	C	131.521	0.000	1
781	1	65	PHE	N	N	114.911	0.027	1
782	1	66	ARG	H	H	7.885	0.011	1
783	1	66	ARG	HA	H	3.888	0.004	1
784	1	66	ARG	HB2	H	1.310	0.008	2
785	1	66	ARG	HB3	H	1.602	0.003	2
786	1	66	ARG	HG2	H	1.182	0.013	2
787	1	66	ARG	HG3	H	1.424	0.011	2
788	1	66	ARG	HD2	H	3.054	0.024	2
789	1	66	ARG	HD3	H	3.031	0.017	2
790	1	66	ARG	C	C	176.143	0.000	1
791	1	66	ARG	CA	C	58.221	0.023	1
792	1	66	ARG	CB	C	30.951	0.053	1
793	1	66	ARG	CG	C	27.869	0.039	1
794	1	66	ARG	CD	C	43.187	0.015	1
795	1	66	ARG	N	N	116.928	0.021	1
796	1	67	HIS	H	H	7.587	0.010	1
797	1	67	HIS	HA	H	4.689	0.004	1
798	1	67	HIS	HB2	H	2.566	0.010	2
799	1	67	HIS	HB3	H	3.019	0.007	2
800	1	67	HIS	HD2	H	6.622	0.014	1
801	1	67	HIS	HE1	H	7.765	0.000	1
802	1	67	HIS	C	C	175.791	0.000	1
803	1	67	HIS	CA	C	55.018	0.038	1
804	1	67	HIS	CB	C	28.294	0.014	1
805	1	67	HIS	CD2	C	121.728	0.000	1
806	1	67	HIS	N	N	120.027	0.027	1
807	1	68	GLY	H	H	7.261	0.010	1
808	1	68	GLY	HA2	H	3.733	0.007	2
809	1	68	GLY	HA3	H	4.364	0.006	2
810	1	68	GLY	C	C	174.912	0.000	1
811	1	68	GLY	CA	C	49.428	0.021	1
812	1	68	GLY	N	N	103.923	0.048	1
813	1	69	THR	H	H	7.717	0.008	1
814	1	69	THR	HA	H	3.833	0.015	1
815	1	69	THR	HB	H	4.171	0.009	1
816	1	69	THR	HG21	H	0.837	0.005	1
817	1	69	THR	HG22	H	0.837	0.005	1
818	1	69	THR	HG23	H	0.837	0.005	1
819	1	69	THR	C	C	173.958	0.000	1
820	1	69	THR	CA	C	58.353	0.020	1
821	1	69	THR	CB	C	73.332	0.068	1
822	1	69	THR	CG2	C	21.537	0.032	1
823	1	69	THR	N	N	111.000	0.035	1
824	1	70	VAL	H	H	9.980	0.010	1
825	1	70	VAL	HA	H	3.579	0.004	1
826	1	70	VAL	HB	H	2.278	0.003	1
827	1	70	VAL	HG11	H	1.315	0.008	2
828	1	70	VAL	HG12	H	1.315	0.008	2
829	1	70	VAL	HG13	H	1.315	0.008	2
830	1	70	VAL	HG21	H	1.108	0.002	2
831	1	70	VAL	HG22	H	1.108	0.002	2
832	1	70	VAL	HG23	H	1.108	0.002	2
833	1	70	VAL	C	C	177.348	0.000	1
834	1	70	VAL	CA	C	67.566	0.033	1
835	1	70	VAL	CB	C	30.690	0.049	1
836	1	70	VAL	CG1	C	23.617	0.023	2
837	1	70	VAL	CG2	C	22.749	0.023	2
838	1	70	VAL	N	N	123.578	0.024	1
839	1	71	GLU	H	H	8.366	0.012	1
840	1	71	GLU	HA	H	3.932	0.007	1
841	1	71	GLU	HB2	H	1.991	0.007	2
842	1	71	GLU	HB3	H	1.933	0.012	2
843	1	71	GLU	HG2	H	2.343	0.005	2
844	1	71	GLU	HG3	H	2.080	0.004	2
845	1	71	GLU	C	C	179.443	0.000	1
846	1	71	GLU	CA	C	59.958	0.041	1
847	1	71	GLU	CB	C	30.269	0.019	1
848	1	71	GLU	CG	C	36.093	0.006	1
849	1	71	GLU	N	N	117.468	0.029	1
850	1	72	GLN	H	H	7.775	0.010	1
851	1	72	GLN	HA	H	4.091	0.009	1
852	1	72	GLN	HB2	H	1.941	0.011	2
853	1	72	GLN	HB3	H	2.338	0.004	2
854	1	72	GLN	HG2	H	2.478	0.005	2
855	1	72	GLN	HG3	H	2.479	0.006	2
856	1	72	GLN	HE21	H	7.528	0.000	1
857	1	72	GLN	HE22	H	6.909	0.002	1
858	1	72	GLN	C	C	178.852	0.000	1
859	1	72	GLN	CA	C	58.735	0.030	1
860	1	72	GLN	CB	C	29.630	0.045	1
861	1	72	GLN	CG	C	34.864	0.008	1
862	1	72	GLN	N	N	116.351	0.011	1
863	1	72	GLN	NE2	N	112.178	0.000	1
864	1	73	LEU	H	H	9.177	0.011	1
865	1	73	LEU	HA	H	4.219	0.006	1
866	1	73	LEU	HB2	H	1.977	0.007	2
867	1	73	LEU	HB3	H	2.344	0.017	2
868	1	73	LEU	HG	H	1.686	0.004	1
869	1	73	LEU	HD11	H	0.875	0.006	2
870	1	73	LEU	HD12	H	0.875	0.006	2
871	1	73	LEU	HD13	H	0.875	0.006	2
872	1	73	LEU	HD21	H	0.960	0.001	2
873	1	73	LEU	HD22	H	0.960	0.001	2
874	1	73	LEU	HD23	H	0.960	0.001	2
875	1	73	LEU	C	C	178.499	0.000	1
876	1	73	LEU	CA	C	57.757	0.035	1
877	1	73	LEU	CB	C	41.644	0.032	1
878	1	73	LEU	CG	C	27.253	0.020	1
879	1	73	LEU	CD1	C	28.257	0.032	2
880	1	73	LEU	CD2	C	22.886	0.055	2
881	1	73	LEU	N	N	124.616	0.013	1
882	1	74	ALA	H	H	9.112	0.015	1
883	1	74	ALA	HA	H	3.794	0.003	1
884	1	74	ALA	HB1	H	1.409	0.002	1
885	1	74	ALA	HB2	H	1.409	0.002	1
886	1	74	ALA	HB3	H	1.409	0.002	1
887	1	74	ALA	C	C	178.845	0.000	1
888	1	74	ALA	CA	C	55.569	0.016	1
889	1	74	ALA	CB	C	18.526	0.025	1
890	1	74	ALA	N	N	120.308	0.029	1
891	1	75	ARG	H	H	7.284	0.010	1
892	1	75	ARG	HA	H	4.089	0.019	1
893	1	75	ARG	HB2	H	1.952	0.001	2
894	1	75	ARG	HB3	H	1.953	0.002	2
895	1	75	ARG	HG2	H	1.757	0.017	2
896	1	75	ARG	HG3	H	1.713	0.021	2
897	1	75	ARG	HD2	H	3.251	0.002	2
898	1	75	ARG	HD3	H	3.250	0.006	2
899	1	75	ARG	C	C	177.927	0.000	1
900	1	75	ARG	CA	C	59.190	0.020	1
901	1	75	ARG	CB	C	29.830	0.056	1
902	1	75	ARG	CG	C	27.210	0.055	1
903	1	75	ARG	CD	C	43.470	0.024	1
904	1	75	ARG	N	N	117.125	0.019	1
905	1	76	PHE	H	H	7.754	0.010	1
906	1	76	PHE	HA	H	4.138	0.007	1
907	1	76	PHE	HB2	H	2.324	0.010	2
908	1	76	PHE	HB3	H	3.047	0.003	2
909	1	76	PHE	HD1	H	6.896	0.000	1
910	1	76	PHE	HD2	H	6.896	0.000	1
911	1	76	PHE	HE1	H	7.307	0.000	1
912	1	76	PHE	HE2	H	7.307	0.000	1
913	1	76	PHE	HZ	H	7.364	0.000	1
914	1	76	PHE	C	C	178.421	0.000	1
915	1	76	PHE	CA	C	60.869	0.023	1
916	1	76	PHE	CB	C	37.963	0.063	1
917	1	76	PHE	CD1	C	131.189	0.000	1
918	1	76	PHE	CD2	C	131.189	0.000	1
919	1	76	PHE	CE1	C	131.280	0.000	1
920	1	76	PHE	CE2	C	131.280	0.000	1
921	1	76	PHE	CZ	C	131.534	0.000	1
922	1	76	PHE	N	N	120.628	0.023	1
923	1	77	VAL	H	H	8.183	0.010	1
924	1	77	VAL	HA	H	2.912	0.006	1
925	1	77	VAL	HB	H	1.832	0.004	1
926	1	77	VAL	HG11	H	0.771	0.006	2
927	1	77	VAL	HG12	H	0.771	0.006	2
928	1	77	VAL	HG13	H	0.771	0.006	2
929	1	77	VAL	HG21	H	0.062	0.005	2
930	1	77	VAL	HG22	H	0.062	0.005	2
931	1	77	VAL	HG23	H	0.062	0.005	2
932	1	77	VAL	CA	C	67.139	0.019	1
933	1	77	VAL	CB	C	30.863	0.036	1
934	1	77	VAL	CG1	C	21.972	0.021	2
935	1	77	VAL	CG2	C	20.385	0.023	2
936	1	77	VAL	N	N	121.830	0.024	1
937	1	78	GLU	H	H	7.956	0.000	1
938	1	78	GLU	HA	H	3.639	0.004	1
939	1	78	GLU	HB2	H	2.073	0.004	2
940	1	78	GLU	HB3	H	2.059	0.018	2
941	1	78	GLU	HG2	H	2.178	0.000	1
942	1	78	GLU	HG3	H	2.178	0.000	1
943	1	78	GLU	CA	C	59.833	0.045	1
944	1	78	GLU	CB	C	29.969	0.000	1
945	1	78	GLU	CG	C	36.366	0.000	1
946	1	79	GLN	H	H	8.251	0.016	1
947	1	79	GLN	HA	H	4.062	0.004	1
948	1	79	GLN	HB2	H	2.053	0.003	2
949	1	79	GLN	HB3	H	2.051	0.004	2
950	1	79	GLN	HG2	H	2.498	0.010	2
951	1	79	GLN	HG3	H	2.390	0.003	2
952	1	79	GLN	HE21	H	6.816	0.003	1
953	1	79	GLN	HE22	H	7.427	0.001	1
954	1	79	GLN	C	C	178.358	0.000	1
955	1	79	GLN	CA	C	58.099	0.063	1
956	1	79	GLN	CB	C	28.410	0.038	1
957	1	79	GLN	CG	C	34.155	0.039	1
958	1	79	GLN	N	N	116.670	0.037	1
959	1	79	GLN	NE2	N	111.206	0.023	1
960	1	80	SER	H	H	7.754	0.015	1
961	1	80	SER	HA	H	4.099	0.006	1
962	1	80	SER	HB2	H	3.568	0.026	2
963	1	80	SER	HB3	H	3.604	0.016	2
964	1	80	SER	C	C	175.123	0.000	1
965	1	80	SER	CA	C	60.796	0.065	1
966	1	80	SER	CB	C	63.089	0.028	1
967	1	80	SER	N	N	115.180	0.021	1
968	1	81	ARG	H	H	7.722	0.012	1
969	1	81	ARG	HA	H	4.104	0.019	1
970	1	81	ARG	HB2	H	1.793	0.027	2
971	1	81	ARG	HB3	H	1.824	0.015	2
972	1	81	ARG	HG2	H	1.757	0.000	2
973	1	81	ARG	HG3	H	1.639	0.013	2
974	1	81	ARG	HD2	H	3.156	0.000	2
975	1	81	ARG	HD3	H	3.076	0.013	2
976	1	81	ARG	C	C	176.557	0.000	1
977	1	81	ARG	CA	C	57.561	0.061	1
978	1	81	ARG	CB	C	30.804	0.082	1
979	1	81	ARG	CG	C	26.787	0.063	1
980	1	81	ARG	CD	C	44.191	0.021	1
981	1	81	ARG	N	N	120.527	0.034	1
982	1	82	ASP	H	H	7.939	0.014	1
983	1	82	ASP	HA	H	4.652	0.009	1
984	1	82	ASP	HB2	H	2.691	0.006	2
985	1	82	ASP	HB3	H	2.791	0.009	2
986	1	82	ASP	C	C	177.184	0.000	1
987	1	82	ASP	CA	C	55.211	0.039	1
988	1	82	ASP	CB	C	41.104	0.013	1
989	1	82	ASP	N	N	119.932	0.037	1
990	1	83	THR	H	H	8.024	0.014	1
991	1	83	THR	HA	H	4.288	0.016	1
992	1	83	THR	HB	H	4.330	0.011	1
993	1	83	THR	HG21	H	1.265	0.004	1
994	1	83	THR	HG22	H	1.265	0.004	1
995	1	83	THR	HG23	H	1.265	0.004	1
996	1	83	THR	C	C	175.750	0.000	1
997	1	83	THR	CA	C	62.968	0.041	1
998	1	83	THR	CB	C	69.615	0.018	1
999	1	83	THR	CG2	C	21.669	0.026	1
1000	1	83	THR	N	N	113.688	0.031	1
1001	1	84	GLY	H	H	8.308	0.013	1
1002	1	84	GLY	HA2	H	4.005	0.022	2
1003	1	84	GLY	HA3	H	4.001	0.020	2
1004	1	84	GLY	C	C	174.207	0.000	1
1005	1	84	GLY	CA	C	45.709	0.029	1
1006	1	84	GLY	N	N	110.520	0.021	1
1007	1	85	ARG	H	H	7.914	0.015	1
1008	1	85	ARG	HA	H	4.343	0.008	1
1009	1	85	ARG	HB2	H	1.825	0.013	2
1010	1	85	ARG	HB3	H	1.829	0.014	2
1011	1	85	ARG	HG2	H	1.625	0.010	1
1012	1	85	ARG	HG3	H	1.626	0.009	1
1013	1	85	ARG	HD2	H	3.219	0.003	1
1014	1	85	ARG	HD3	H	3.219	0.003	1
1015	1	85	ARG	C	C	175.750	0.000	1
1016	1	85	ARG	CA	C	56.025	0.019	1
1017	1	85	ARG	CB	C	30.911	0.052	1
1018	1	85	ARG	CG	C	27.124	0.036	1
1019	1	85	ARG	CD	C	43.385	0.046	1
1020	1	85	ARG	N	N	119.759	0.121	1
1021	1	86	ASN	H	H	8.392	0.015	1
1022	1	86	ASN	HA	H	4.990	0.004	1
1023	1	86	ASN	HB2	H	2.858	0.006	2
1024	1	86	ASN	HB3	H	2.749	0.000	2
1025	1	86	ASN	HD21	H	7.655	0.000	1
1026	1	86	ASN	HD22	H	6.985	0.000	1
1027	1	86	ASN	CA	C	51.263	0.028	1
1028	1	86	ASN	CB	C	38.912	0.051	1
1029	1	86	ASN	N	N	120.466	0.028	1
1030	1	86	ASN	ND2	N	112.255	0.029	1
1031	1	87	PRO	HA	H	4.415	0.005	1
1032	1	87	PRO	HB2	H	1.971	0.006	2
1033	1	87	PRO	HB3	H	2.311	0.006	2
1034	1	87	PRO	HG2	H	2.017	0.006	2
1035	1	87	PRO	HG3	H	2.010	0.015	2
1036	1	87	PRO	HD2	H	3.806	0.014	2
1037	1	87	PRO	HD3	H	3.772	0.016	2
1038	1	87	PRO	C	C	176.830	0.000	1
1039	1	87	PRO	CA	C	63.660	0.044	1
1040	1	87	PRO	CB	C	32.087	0.029	1
1041	1	87	PRO	CG	C	27.251	0.019	1
1042	1	87	PRO	CD	C	50.778	0.015	1
1043	1	88	ALA	H	H	8.190	0.013	1
1044	1	88	ALA	HA	H	4.319	0.013	1
1045	1	88	ALA	HB1	H	1.402	0.005	1
1046	1	88	ALA	HB2	H	1.402	0.005	1
1047	1	88	ALA	HB3	H	1.402	0.005	1
1048	1	88	ALA	C	C	177.588	0.000	1
1049	1	88	ALA	CA	C	52.462	0.044	1
1050	1	88	ALA	CB	C	19.008	0.034	1
1051	1	88	ALA	N	N	122.835	0.013	1
1052	1	89	ALA	H	H	8.027	0.015	1
1053	1	89	ALA	HA	H	4.334	0.021	1
1054	1	89	ALA	HB1	H	1.418	0.006	1
1055	1	89	ALA	HB2	H	1.418	0.006	1
1056	1	89	ALA	HB3	H	1.418	0.006	1
1057	1	89	ALA	C	C	177.626	0.000	1
1058	1	89	ALA	CA	C	52.486	0.035	1
1059	1	89	ALA	CB	C	19.252	0.046	1
1060	1	89	ALA	N	N	122.592	0.024	1
1061	1	90	GLN	H	H	8.241	0.016	1
1062	1	90	GLN	HA	H	4.430	0.007	1
1063	1	90	GLN	HB2	H	2.024	0.003	2
1064	1	90	GLN	HB3	H	2.166	0.006	2
1065	1	90	GLN	HG2	H	2.400	0.001	1
1066	1	90	GLN	HG3	H	2.400	0.001	1
1067	1	90	GLN	HE21	H	6.850	0.002	1
1068	1	90	GLN	HE22	H	7.538	0.001	1
1069	1	90	GLN	C	C	176.123	0.000	1
1070	1	90	GLN	CA	C	55.801	0.054	1
1071	1	90	GLN	CB	C	29.578	0.035	1
1072	1	90	GLN	CG	C	33.876	0.050	1
1073	1	90	GLN	N	N	119.340	0.036	1
1074	1	90	GLN	NE2	N	112.254	0.017	1
1075	1	91	THR	H	H	8.146	0.014	1
1076	1	91	THR	HA	H	4.364	0.005	1
1077	1	91	THR	HB	H	4.258	0.009	1
1078	1	91	THR	HG21	H	1.213	0.004	1
1079	1	91	THR	HG22	H	1.213	0.004	1
1080	1	91	THR	HG23	H	1.213	0.004	1
1081	1	91	THR	C	C	173.692	0.000	1
1082	1	91	THR	CA	C	61.859	0.018	1
1083	1	91	THR	CB	C	69.925	0.015	1
1084	1	91	THR	CG2	C	21.515	0.015	1
1085	1	91	THR	N	N	115.421	0.014	1
1086	1	92	GLN	H	H	7.998	0.015	1
1087	1	92	GLN	HA	H	4.200	0.005	1
1088	1	92	GLN	HB2	H	2.130	0.003	2
1089	1	92	GLN	HB3	H	1.949	0.003	2
1090	1	92	GLN	HG2	H	2.314	0.003	1
1091	1	92	GLN	HG3	H	2.314	0.003	1
1092	1	92	GLN	HE21	H	6.797	0.001	1
1093	1	92	GLN	HE22	H	7.498	0.000	1
1094	1	92	GLN	CA	C	57.476	0.016	1
1095	1	92	GLN	CB	C	30.384	0.078	1
1096	1	92	GLN	CG	C	34.257	0.068	1
1097	1	92	GLN	N	N	127.314	0.024	1
1098	1	92	GLN	NE2	N	111.967	0.054	1

Chemical Shifts 2

¹H: 520, ¹³C: 298 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1099	1	3	MET	HA	H	4.469	0.004	1
1100	1	3	MET	HB2	H	2.092	0.023	2
1101	1	3	MET	HB3	H	2.105	0.006	2
1102	1	3	MET	HG2	H	2.583	0.012	1
1103	1	3	MET	HG3	H	2.583	0.012	1
1104	1	3	MET	CA	C	55.457	0.007	1
1105	1	3	MET	CB	C	32.942	0.000	1
1106	1	3	MET	CG	C	32.032	0.009	1
1107	1	4	ALA	HA	H	4.383	0.000	1
1108	1	4	ALA	HB1	H	1.411	0.000	1
1109	1	4	ALA	HB2	H	1.411	0.000	1
1110	1	4	ALA	HB3	H	1.411	0.000	1
1111	1	4	ALA	CA	C	52.612	0.000	1
1112	1	4	ALA	CB	C	18.987	0.000	1
1113	1	5	THR	HA	H	4.305	0.012	1
1114	1	5	THR	HB	H	4.219	0.007	1
1115	1	5	THR	HG21	H	1.221	0.002	1
1116	1	5	THR	HG22	H	1.221	0.002	1
1117	1	5	THR	HG23	H	1.221	0.002	1
1118	1	5	THR	CA	C	61.668	0.016	1
1119	1	5	THR	CB	C	69.794	0.028	1
1120	1	5	THR	CG2	C	21.645	0.000	1
1121	1	6	ALA	HB1	H	1.397	0.001	1
1122	1	6	ALA	HB2	H	1.397	0.001	1
1123	1	6	ALA	HB3	H	1.397	0.001	1
1124	1	6	ALA	CB	C	19.309	0.000	1
1125	1	7	VAL	HA	H	4.113	0.004	1
1126	1	7	VAL	HB	H	2.080	0.006	1
1127	1	7	VAL	HG11	H	0.944	0.003	1
1128	1	7	VAL	HG12	H	0.944	0.003	1
1129	1	7	VAL	HG13	H	0.944	0.003	1
1130	1	7	VAL	HG21	H	0.944	0.002	1
1131	1	7	VAL	HG22	H	0.944	0.002	1
1132	1	7	VAL	HG23	H	0.944	0.002	1
1133	1	7	VAL	CA	C	62.035	0.015	1
1134	1	7	VAL	CB	C	32.765	0.000	1
1135	1	7	VAL	CG1	C	20.576	0.000	2
1136	1	7	VAL	CG2	C	20.677	0.087	2
1137	1	8	GLN	HA	H	4.315	0.006	1
1138	1	8	GLN	HB2	H	1.978	0.013	2
1139	1	8	GLN	HB3	H	2.004	0.022	2
1140	1	8	GLN	HG2	H	2.339	0.005	2
1141	1	8	GLN	HG3	H	2.339	0.005	2
1142	1	8	GLN	CA	C	55.788	0.003	1
1143	1	8	GLN	CB	C	29.750	0.052	1
1144	1	8	GLN	CG	C	33.892	0.000	1
1145	1	9	ASN	HA	H	4.993	0.018	1
1146	1	9	ASN	HB2	H	2.873	0.006	2
1147	1	9	ASN	HB3	H	2.775	0.000	2
1148	1	9	ASN	CA	C	50.995	0.011	1
1149	1	9	ASN	CB	C	38.861	0.016	1
1150	1	10	PRO	HA	H	4.478	0.007	1
1151	1	10	PRO	HB2	H	1.986	0.007	2
1152	1	10	PRO	HB3	H	2.325	0.001	2
1153	1	10	PRO	HG2	H	2.037	0.003	1
1154	1	10	PRO	HG3	H	2.037	0.003	1
1155	1	10	PRO	HD2	H	3.587	0.010	2
1156	1	10	PRO	HD3	H	3.585	0.007	2
1157	1	10	PRO	CA	C	63.134	0.000	1
1158	1	10	PRO	CB	C	32.227	0.084	1
1159	1	10	PRO	CG	C	27.019	0.000	1
1160	1	10	PRO	CD	C	49.707	0.015	1
1161	1	11	LEU	HA	H	4.234	0.015	1
1162	1	11	LEU	HB2	H	1.829	0.006	2
1163	1	11	LEU	HB3	H	1.452	0.010	2
1164	1	11	LEU	HG	H	1.700	0.008	1
1165	1	11	LEU	HD11	H	0.802	0.012	2
1166	1	11	LEU	HD12	H	0.802	0.012	2
1167	1	11	LEU	HD13	H	0.802	0.012	2
1168	1	11	LEU	HD21	H	0.725	0.010	2
1169	1	11	LEU	HD22	H	0.725	0.010	2
1170	1	11	LEU	HD23	H	0.725	0.010	2
1171	1	11	LEU	CA	C	58.941	0.022	1
1172	1	11	LEU	CB	C	41.576	0.045	1
1173	1	11	LEU	CG	C	28.927	0.093	1
1174	1	11	LEU	CD1	C	25.265	0.075	2
1175	1	11	LEU	CD2	C	24.893	0.092	2
1176	1	12	GLU	HA	H	3.631	0.008	1
1177	1	12	GLU	HB2	H	1.952	0.012	2
1178	1	12	GLU	HB3	H	2.261	0.011	2
1179	1	12	GLU	HG2	H	2.052	0.009	2
1180	1	12	GLU	HG3	H	2.300	0.006	2
1181	1	12	GLU	CA	C	60.021	0.110	1
1182	1	12	GLU	CB	C	29.933	0.049	1
1183	1	12	GLU	CG	C	37.719	0.070	1
1184	1	13	THR	HA	H	3.891	0.010	1
1185	1	13	THR	HB	H	4.287	0.012	1
1186	1	13	THR	HG21	H	1.283	0.008	1
1187	1	13	THR	HG22	H	1.283	0.008	1
1188	1	13	THR	HG23	H	1.283	0.008	1
1189	1	13	THR	CA	C	66.813	0.043	1
1190	1	13	THR	CB	C	68.556	0.029	1
1191	1	14	VAL	H	H	7.451	0.000	1
1192	1	14	VAL	HA	H	3.813	0.005	1
1193	1	14	VAL	HB	H	2.400	0.010	1
1194	1	14	VAL	HG11	H	0.961	0.009	2
1195	1	14	VAL	HG12	H	0.961	0.009	2
1196	1	14	VAL	HG13	H	0.961	0.009	2
1197	1	14	VAL	HG21	H	1.206	0.009	2
1198	1	14	VAL	HG22	H	1.206	0.009	2
1199	1	14	VAL	HG23	H	1.206	0.009	2
1200	1	14	VAL	CA	C	66.375	0.045	1
1201	1	14	VAL	CB	C	32.186	0.031	1
1202	1	14	VAL	CG1	C	22.307	0.166	2
1203	1	14	VAL	CG2	C	23.045	0.129	2
1204	1	15	VAL	HA	H	3.650	0.016	1
1205	1	15	VAL	HB	H	2.391	0.007	1
1206	1	15	VAL	HG11	H	1.300	0.014	2
1207	1	15	VAL	HG12	H	1.300	0.014	2
1208	1	15	VAL	HG13	H	1.300	0.014	2
1209	1	15	VAL	HG21	H	1.260	0.013	2
1210	1	15	VAL	HG22	H	1.260	0.013	2
1211	1	15	VAL	HG23	H	1.260	0.013	2
1212	1	15	VAL	CA	C	67.378	0.036	1
1213	1	15	VAL	CB	C	31.331	0.008	1
1214	1	15	VAL	CG1	C	23.379	0.068	2
1215	1	15	VAL	CG2	C	22.705	0.109	2
1216	1	16	LEU	HA	H	4.226	0.006	1
1217	1	16	LEU	HB2	H	2.209	0.006	2
1218	1	16	LEU	HB3	H	1.709	0.002	2
1219	1	16	LEU	HG	H	1.706	0.006	1
1220	1	16	LEU	HD11	H	1.098	0.007	2
1221	1	16	LEU	HD12	H	1.098	0.007	2
1222	1	16	LEU	HD13	H	1.098	0.007	2
1223	1	16	LEU	HD21	H	1.138	0.007	2
1224	1	16	LEU	HD22	H	1.138	0.007	2
1225	1	16	LEU	HD23	H	1.138	0.007	2
1226	1	16	LEU	CA	C	58.766	0.078	1
1227	1	16	LEU	CB	C	42.507	0.053	1
1228	1	16	LEU	CG	C	27.271	0.026	1
1229	1	16	LEU	CD1	C	25.903	0.032	2
1230	1	16	LEU	CD2	C	24.519	0.041	2
1231	1	17	GLN	HA	H	3.902	0.004	1
1232	1	17	GLN	HB2	H	2.275	0.014	2
1233	1	17	GLN	HB3	H	2.163	0.009	2
1234	1	17	GLN	HG2	H	2.444	0.003	2
1235	1	17	GLN	HG3	H	2.543	0.000	2
1236	1	17	GLN	CA	C	58.853	0.044	1
1237	1	17	GLN	CB	C	27.995	0.104	1
1238	1	17	GLN	CG	C	33.863	0.030	1
1239	1	18	ALA	HA	H	4.229	0.002	1
1240	1	18	ALA	HB1	H	1.441	0.006	1
1241	1	18	ALA	HB2	H	1.441	0.006	1
1242	1	18	ALA	HB3	H	1.441	0.006	1
1243	1	18	ALA	CA	C	55.046	0.015	1
1244	1	18	ALA	CB	C	17.300	0.032	1
1245	1	19	TRP	HA	H	4.505	0.014	1
1246	1	19	TRP	HB2	H	3.220	0.016	2
1247	1	19	TRP	HB3	H	3.232	0.015	2
1248	1	19	TRP	HD1	H	5.773	0.006	1
1249	1	19	TRP	HE3	H	7.177	0.007	1
1250	1	19	TRP	HZ2	H	7.300	0.014	1
1251	1	19	TRP	HZ3	H	6.535	0.006	1
1252	1	19	TRP	HH2	H	6.916	0.007	1
1253	1	19	TRP	CA	C	59.345	0.120	1
1254	1	19	TRP	CB	C	29.534	0.032	1
1255	1	19	TRP	CD1	C	126.153	0.033	1
1256	1	19	TRP	CE3	C	121.541	0.068	1
1257	1	19	TRP	CZ2	C	114.806	0.068	1
1258	1	19	TRP	CZ3	C	120.392	0.029	1
1259	1	19	TRP	CH2	C	124.809	0.044	1
1260	1	20	LYS	HA	H	3.427	0.005	1
1261	1	20	LYS	HB2	H	1.860	0.010	2
1262	1	20	LYS	HB3	H	1.861	0.009	2
1263	1	20	LYS	HG2	H	1.472	0.018	2
1264	1	20	LYS	HG3	H	1.832	0.009	2
1265	1	20	LYS	HD2	H	1.767	0.006	1
1266	1	20	LYS	HD3	H	1.767	0.006	1
1267	1	20	LYS	HE2	H	3.009	0.035	2
1268	1	20	LYS	HE3	H	3.114	0.022	2
1269	1	20	LYS	CA	C	61.411	0.016	1
1270	1	20	LYS	CB	C	32.267	0.017	1
1271	1	20	LYS	CG	C	25.956	0.038	1
1272	1	20	LYS	CD	C	29.971	0.025	1
1273	1	20	LYS	CE	C	43.227	0.000	1
1274	1	21	ASP	HA	H	4.210	0.007	1
1275	1	21	ASP	HB2	H	2.659	0.004	2
1276	1	21	ASP	HB3	H	2.840	0.008	2
1277	1	21	ASP	CA	C	57.136	0.004	1
1278	1	21	ASP	CB	C	41.256	0.065	1
1279	1	22	ILE	HA	H	3.473	0.005	1
1280	1	22	ILE	HB	H	1.380	0.011	1
1281	1	22	ILE	HG12	H	1.732	0.008	2
1282	1	22	ILE	HG13	H	0.950	0.007	2
1283	1	22	ILE	HG21	H	0.628	0.004	1
1284	1	22	ILE	HG22	H	0.628	0.004	1
1285	1	22	ILE	HG23	H	0.628	0.004	1
1286	1	22	ILE	HD11	H	0.745	0.009	1
1287	1	22	ILE	HD12	H	0.745	0.009	1
1288	1	22	ILE	HD13	H	0.745	0.009	1
1289	1	22	ILE	CA	C	63.798	0.010	1
1290	1	22	ILE	CB	C	39.680	0.025	1
1291	1	22	ILE	CG1	C	29.354	0.093	1
1292	1	22	ILE	CG2	C	17.075	0.030	1
1293	1	22	ILE	CD1	C	13.780	0.029	1
1294	1	23	SER	HA	H	3.036	0.006	1
1295	1	23	SER	HB2	H	1.453	0.004	2
1296	1	23	SER	HB3	H	3.037	0.006	2
1297	1	23	SER	CA	C	59.196	0.031	1
1298	1	23	SER	CB	C	65.089	0.021	1
1299	1	24	GLY	HA2	H	3.742	0.012	2
1300	1	24	GLY	HA3	H	4.003	0.001	2
1301	1	24	GLY	CA	C	45.641	0.016	1
1302	1	25	ALA	H	H	7.399	0.000	1
1303	1	25	ALA	HA	H	4.375	0.005	1
1304	1	25	ALA	HB1	H	1.190	0.006	1
1305	1	25	ALA	HB2	H	1.190	0.006	1
1306	1	25	ALA	HB3	H	1.190	0.006	1
1307	1	25	ALA	CA	C	51.798	0.011	1
1308	1	25	ALA	CB	C	18.329	0.020	1
1309	1	26	ASP	HA	H	4.526	0.010	1
1310	1	26	ASP	HB2	H	2.655	0.002	1
1311	1	26	ASP	HB3	H	2.655	0.002	1
1312	1	26	ASP	CA	C	55.781	0.046	1
1313	1	26	ASP	CB	C	42.037	0.024	1
1314	1	27	ASP	HA	H	4.717	0.008	1
1315	1	27	ASP	HB2	H	2.719	0.009	2
1316	1	27	ASP	HB3	H	2.749	0.020	2
1317	1	27	ASP	CA	C	53.284	0.033	1
1318	1	27	ASP	CB	C	40.150	0.000	1
1319	1	28	PHE	HA	H	4.474	0.009	1
1320	1	28	PHE	HB2	H	3.171	0.020	2
1321	1	28	PHE	HB3	H	2.907	0.039	2
1322	1	28	PHE	HD1	H	7.264	0.009	1
1323	1	28	PHE	HD2	H	7.264	0.009	1
1324	1	28	PHE	HE1	H	6.692	0.009	1
1325	1	28	PHE	HE2	H	6.692	0.009	1
1326	1	28	PHE	CA	C	59.260	0.064	1
1327	1	28	PHE	CB	C	41.944	0.102	1
1328	1	28	PHE	CD1	C	132.605	0.065	1
1329	1	28	PHE	CD2	C	132.605	0.065	1
1330	1	28	PHE	CE1	C	131.045	0.051	1
1331	1	28	PHE	CE2	C	131.045	0.051	1
1332	1	29	THR	HA	H	4.952	0.007	1
1333	1	29	THR	HB	H	4.528	0.010	1
1334	1	29	THR	HG21	H	1.208	0.005	1
1335	1	29	THR	HG22	H	1.208	0.005	1
1336	1	29	THR	HG23	H	1.208	0.005	1
1337	1	29	THR	CA	C	60.296	0.016	1
1338	1	29	THR	CB	C	71.730	0.041	1
1339	1	29	THR	CG2	C	20.843	0.039	1
1340	1	30	THR	HA	H	3.939	0.009	1
1341	1	30	THR	HB	H	4.372	0.007	1
1342	1	30	THR	HG21	H	1.383	0.012	1
1343	1	30	THR	HG22	H	1.383	0.012	1
1344	1	30	THR	HG23	H	1.383	0.012	1
1345	1	30	THR	CA	C	64.476	0.043	1
1346	1	30	THR	CB	C	68.487	0.026	1
1347	1	30	THR	CG2	C	23.617	0.030	1
1348	1	31	THR	HA	H	4.466	0.008	1
1349	1	31	THR	HB	H	4.395	0.006	1
1350	1	31	THR	HG21	H	1.046	0.003	1
1351	1	31	THR	HG22	H	1.046	0.003	1
1352	1	31	THR	HG23	H	1.046	0.003	1
1353	1	31	THR	CA	C	60.483	0.041	1
1354	1	31	THR	CB	C	69.244	0.021	1
1355	1	31	THR	CG2	C	21.335	0.051	1
1356	1	32	ASP	HA	H	4.383	0.007	1
1357	1	32	ASP	HB2	H	1.306	0.005	2
1358	1	32	ASP	HB3	H	1.800	0.007	2
1359	1	32	ASP	CA	C	54.323	0.041	1
1360	1	32	ASP	CB	C	41.919	0.053	1
1361	1	33	SER	HA	H	4.681	0.004	1
1362	1	33	SER	HB2	H	3.858	0.004	2
1363	1	33	SER	HB3	H	4.001	0.005	2
1364	1	33	SER	CA	C	56.721	0.043	1
1365	1	33	SER	CB	C	63.842	0.016	1
1366	1	34	PHE	HA	H	4.279	0.029	1
1367	1	34	PHE	HB2	H	2.414	0.009	2
1368	1	34	PHE	HB3	H	2.673	0.015	2
1369	1	34	PHE	HD1	H	5.923	0.007	3
1370	1	34	PHE	HD2	H	7.024	0.018	3
1371	1	34	PHE	HE1	H	6.538	0.011	3
1372	1	34	PHE	HE2	H	6.648	0.016	3
1373	1	34	PHE	HZ	H	7.202	0.009	1
1374	1	34	PHE	CA	C	60.223	0.024	1
1375	1	34	PHE	CB	C	39.082	0.116	1
1376	1	34	PHE	CD1	C	131.234	0.070	3
1377	1	34	PHE	CD2	C	131.651	0.078	3
1378	1	34	PHE	CE1	C	128.458	0.048	3
1379	1	34	PHE	CE2	C	130.237	0.049	3
1380	1	34	PHE	CZ	C	129.724	0.042	1
1381	1	35	LEU	HA	H	4.348	0.018	1
1382	1	35	LEU	HB3	H	1.720	0.000	1
1383	1	35	LEU	HG	H	1.695	0.022	1
1384	1	35	LEU	HD11	H	0.792	0.013	2
1385	1	35	LEU	HD12	H	0.792	0.013	2
1386	1	35	LEU	HD13	H	0.792	0.013	2
1387	1	35	LEU	HD21	H	0.917	0.029	2
1388	1	35	LEU	HD22	H	0.917	0.029	2
1389	1	35	LEU	HD23	H	0.917	0.029	2
1390	1	35	LEU	CA	C	56.509	0.156	1
1391	1	35	LEU	CG	C	27.526	0.041	1
1392	1	35	LEU	CD1	C	24.147	0.102	2
1393	1	35	LEU	CD2	C	24.920	0.020	2
1394	1	36	GLY	HA2	H	3.967	0.018	2
1395	1	36	GLY	HA3	H	4.107	0.000	2
1396	1	36	GLY	CA	C	45.736	0.085	1
1397	1	37	HIS	HA	H	4.848	0.005	1
1398	1	37	HIS	HB2	H	3.681	0.004	2
1399	1	37	HIS	HB3	H	3.407	0.009	2
1400	1	37	HIS	HD2	H	7.343	0.006	1
1401	1	37	HIS	CA	C	56.417	0.043	1
1402	1	37	HIS	CB	C	30.390	0.051	1
1403	1	37	HIS	CD2	C	120.593	0.056	1
1404	1	38	GLY	HA2	H	4.230	0.014	2
1405	1	38	GLY	HA3	H	3.967	0.014	2
1406	1	38	GLY	CA	C	45.704	0.059	1
1407	1	39	GLY	HA2	H	3.966	0.014	2
1408	1	39	GLY	HA3	H	4.238	0.016	2
1409	1	39	GLY	CA	C	45.704	0.059	1
1410	1	40	ASN	HA	H	4.657	0.003	1
1411	1	40	ASN	HB2	H	2.728	0.025	2
1412	1	40	ASN	HB3	H	2.490	0.003	2
1413	1	40	ASN	CA	C	52.269	0.131	1
1414	1	40	ASN	CB	C	39.367	0.132	1
1415	1	41	4HH	CA	C	60.155	0.035	1
1416	1	41	4HH	CB	C	65.820	0.045	1
1417	1	41	4HH	CJ	C	74.226	0.023	1
1418	1	41	4HH	CL1	C	23.890	0.034	1
1419	1	41	4HH	CL2	C	21.636	0.034	1
1420	1	41	4HH	CM	C	76.817	0.010	1
1421	1	41	4HH	CO	C	38.123	0.024	1
1422	1	41	4HH	CP	C	37.959	0.031	1
1423	1	41	4HH	CS	C	44.979	0.000	1
1424	1	41	4HH	CT	C	25.860	0.035	1
1425	1	41	4HH	HA	H	3.875	0.005	1
1426	1	41	4HH	HB2	H	4.204	0.008	2
1427	1	41	4HH	HB2	H	4.206	0.007	2
1428	1	41	4HH	HJ2	H	3.827	0.014	2
1429	1	41	4HH	HJ3	H	3.418	0.012	2
1430	1	41	4HH	HL11	H	1.011	0.006	1
1431	1	41	4HH	HL12	H	1.011	0.006	1
1432	1	41	4HH	HL13	H	1.011	0.006	1
1433	1	41	4HH	HL21	H	0.867	0.010	1
1434	1	41	4HH	HL22	H	0.867	0.010	1
1435	1	41	4HH	HL23	H	0.867	0.010	1
1436	1	41	4HH	HL3	H	4.045	0.007	1
1437	1	41	4HH	HO2	H	3.431	0.013	1
1438	1	41	4HH	HO3	H	3.431	0.013	1
1439	1	41	4HH	HP2	H	2.425	0.003	1
1440	1	41	4HH	HP3	H	2.425	0.003	1
1441	1	41	4HH	HS2	H	3.298	0.000	1
1442	1	41	4HH	HS3	H	3.298	0.000	1
1443	1	41	4HH	HT2	H	2.589	0.004	1
1444	1	41	4HH	HT3	H	2.589	0.004	1
1445	1	42	LEU	HA	H	4.178	0.006	1
1446	1	42	LEU	HB2	H	1.602	0.011	2
1447	1	42	LEU	HB3	H	1.503	0.012	2
1448	1	42	LEU	HG	H	1.618	0.003	1
1449	1	42	LEU	HD11	H	0.889	0.014	2
1450	1	42	LEU	HD12	H	0.889	0.014	2
1451	1	42	LEU	HD13	H	0.889	0.014	2
1452	1	42	LEU	HD21	H	0.911	0.017	2
1453	1	42	LEU	HD22	H	0.911	0.017	2
1454	1	42	LEU	HD23	H	0.911	0.017	2
1455	1	42	LEU	CA	C	57.762	0.078	1
1456	1	42	LEU	CB	C	41.162	0.030	1
1457	1	42	LEU	CG	C	27.106	0.090	1
1458	1	42	LEU	CD1	C	24.143	0.028	2
1459	1	42	LEU	CD2	C	24.140	0.030	2
1460	1	43	HIS	H	H	7.795	0.003	1
1461	1	43	HIS	HA	H	4.468	0.006	1
1462	1	43	HIS	HB2	H	3.196	0.007	2
1463	1	43	HIS	HB3	H	2.976	0.004	2
1464	1	43	HIS	HD2	H	6.755	0.005	1
1465	1	43	HIS	CA	C	57.557	0.047	1
1466	1	43	HIS	CB	C	31.251	0.060	1
1467	1	43	HIS	CD2	C	117.398	0.028	1
1468	1	44	PHE	H	H	7.795	0.003	1
1469	1	44	PHE	HA	H	4.416	0.014	1
1470	1	44	PHE	HB2	H	3.002	0.008	2
1471	1	44	PHE	HB3	H	3.369	0.009	2
1472	1	44	PHE	HD1	H	6.978	0.006	1
1473	1	44	PHE	HD2	H	6.978	0.006	1
1474	1	44	PHE	HE1	H	7.038	0.014	1
1475	1	44	PHE	HE2	H	7.038	0.014	1
1476	1	44	PHE	CA	C	59.738	0.085	1
1477	1	44	PHE	CB	C	37.760	0.078	1
1478	1	44	PHE	CD1	C	130.693	0.167	1
1479	1	44	PHE	CD2	C	130.693	0.167	1
1480	1	44	PHE	CE1	C	131.426	0.089	1
1481	1	44	PHE	CE2	C	131.426	0.089	1
1482	1	45	VAL	HA	H	3.859	0.009	1
1483	1	45	VAL	HB	H	2.353	0.014	1
1484	1	45	VAL	HG11	H	1.071	0.009	2
1485	1	45	VAL	HG12	H	1.071	0.009	2
1486	1	45	VAL	HG13	H	1.071	0.009	2
1487	1	45	VAL	HG21	H	1.236	0.003	2
1488	1	45	VAL	HG22	H	1.236	0.003	2
1489	1	45	VAL	HG23	H	1.236	0.003	2
1490	1	45	VAL	CA	C	65.754	0.061	1
1491	1	45	VAL	CB	C	32.085	0.037	1
1492	1	45	VAL	CG1	C	20.889	0.071	2
1493	1	45	VAL	CG2	C	22.707	0.035	2
1494	1	46	GLN	HA	H	4.163	0.019	1
1495	1	46	GLN	HB2	H	2.057	0.005	2
1496	1	46	GLN	HB3	H	2.326	0.008	2
1497	1	46	GLN	HG2	H	2.447	0.014	2
1498	1	46	GLN	HG3	H	2.620	0.011	2
1499	1	46	GLN	CA	C	58.757	0.040	1
1500	1	46	GLN	CB	C	28.978	0.082	1
1501	1	46	GLN	CG	C	34.468	0.078	1
1502	1	47	LEU	HA	H	3.978	0.008	1
1503	1	47	LEU	HB2	H	2.051	0.014	2
1504	1	47	LEU	HB3	H	1.704	0.010	2
1505	1	47	LEU	HG	H	1.397	0.006	1
1506	1	47	LEU	HD11	H	0.344	0.006	2
1507	1	47	LEU	HD12	H	0.344	0.006	2
1508	1	47	LEU	HD13	H	0.344	0.006	2
1509	1	47	LEU	HD21	H	1.005	0.008	2
1510	1	47	LEU	HD22	H	1.005	0.008	2
1511	1	47	LEU	HD23	H	1.005	0.008	2
1512	1	47	LEU	CA	C	58.434	0.066	1
1513	1	47	LEU	CB	C	41.778	0.081	1
1514	1	47	LEU	CG	C	26.905	0.057	1
1515	1	47	LEU	CD1	C	25.696	0.028	2
1516	1	47	LEU	CD2	C	23.348	0.095	2
1517	1	48	ALA	HA	H	3.703	0.004	1
1518	1	48	ALA	HB1	H	1.393	0.008	1
1519	1	48	ALA	HB2	H	1.393	0.008	1
1520	1	48	ALA	HB3	H	1.393	0.008	1
1521	1	48	ALA	CA	C	56.161	0.011	1
1522	1	48	ALA	CB	C	17.230	0.026	1
1523	1	49	SER	HA	H	4.295	0.008	1
1524	1	49	SER	HB2	H	4.027	0.012	2
1525	1	49	SER	HB3	H	4.031	0.016	2
1526	1	49	SER	CA	C	61.317	0.096	1
1527	1	49	SER	CB	C	63.075	0.030	1
1528	1	50	ARG	HA	H	4.139	0.015	1
1529	1	50	ARG	HB2	H	2.147	0.004	2
1530	1	50	ARG	HB3	H	1.921	0.002	2
1531	1	50	ARG	HG2	H	1.759	0.005	2
1532	1	50	ARG	HG3	H	1.761	0.006	2
1533	1	50	ARG	HD2	H	3.162	0.014	2
1534	1	50	ARG	HD3	H	3.306	0.003	2
1535	1	50	ARG	CA	C	58.982	0.090	1
1536	1	50	ARG	CB	C	29.910	0.023	1
1537	1	50	ARG	CG	C	26.798	0.080	1
1538	1	50	ARG	CD	C	42.788	0.037	1
1539	1	51	LEU	HA	H	4.068	0.016	1
1540	1	51	LEU	HB2	H	1.514	0.013	2
1541	1	51	LEU	HB3	H	2.128	0.017	2
1542	1	51	LEU	HG	H	2.340	0.010	1
1543	1	51	LEU	HD11	H	0.962	0.013	1
1544	1	51	LEU	HD12	H	0.962	0.013	1
1545	1	51	LEU	HD13	H	0.962	0.013	1
1546	1	51	LEU	HD21	H	0.962	0.013	1
1547	1	51	LEU	HD22	H	0.962	0.013	1
1548	1	51	LEU	HD23	H	0.962	0.013	1
1549	1	51	LEU	CA	C	58.286	0.072	1
1550	1	51	LEU	CB	C	41.131	0.061	1
1551	1	51	LEU	CG	C	26.416	0.027	1
1552	1	51	LEU	CD1	C	27.190	0.037	2
1553	1	51	LEU	CD2	C	27.191	0.037	2
1554	1	52	GLN	HA	H	4.689	0.008	1
1555	1	52	GLN	HB2	H	2.304	0.007	2
1556	1	52	GLN	HB3	H	2.526	0.004	2
1557	1	52	GLN	HG2	H	2.765	0.004	2
1558	1	52	GLN	HG3	H	2.412	0.003	2
1559	1	52	GLN	CA	C	59.365	0.039	1
1560	1	52	GLN	CB	C	28.542	0.008	1
1561	1	52	GLN	CG	C	33.536	0.109	1
1562	1	53	LYS	HA	H	4.122	0.005	1
1563	1	53	LYS	HB2	H	2.032	0.009	2
1564	1	53	LYS	HB3	H	2.034	0.009	2
1565	1	53	LYS	HG2	H	1.562	0.001	2
1566	1	53	LYS	HG3	H	1.558	0.005	2
1567	1	53	LYS	HD2	H	1.731	0.008	1
1568	1	53	LYS	HD3	H	1.732	0.008	1
1569	1	53	LYS	HE2	H	2.991	0.014	2
1570	1	53	LYS	HE3	H	2.990	0.014	2
1571	1	53	LYS	CA	C	58.835	0.060	1
1572	1	53	LYS	CB	C	32.313	0.079	1
1573	1	53	LYS	CG	C	25.045	0.031	1
1574	1	53	LYS	CD	C	28.784	0.072	1
1575	1	53	LYS	CE	C	41.903	0.075	1
1576	1	54	ILE	HA	H	3.606	0.007	1
1577	1	54	ILE	HB	H	1.226	0.009	1
1578	1	54	ILE	HG12	H	1.704	0.005	2
1579	1	54	ILE	HG13	H	0.852	0.045	2
1580	1	54	ILE	HG21	H	0.084	0.007	1
1581	1	54	ILE	HG22	H	0.084	0.007	1
1582	1	54	ILE	HG23	H	0.084	0.007	1
1583	1	54	ILE	HD11	H	0.631	0.010	1
1584	1	54	ILE	HD12	H	0.631	0.010	1
1585	1	54	ILE	HD13	H	0.631	0.010	1
1586	1	54	ILE	CA	C	65.353	0.082	1
1587	1	54	ILE	CB	C	39.526	0.058	1
1588	1	54	ILE	CG1	C	28.247	0.131	1
1589	1	54	ILE	CG2	C	16.673	0.107	1
1590	1	54	ILE	CD1	C	13.880	0.034	1
1591	1	55	PHE	HA	H	4.775	0.013	1
1592	1	55	PHE	HB2	H	2.926	0.005	2
1593	1	55	PHE	HB3	H	3.167	0.011	2
1594	1	55	PHE	HD1	H	7.450	0.009	1
1595	1	55	PHE	HD2	H	7.450	0.009	1
1596	1	55	PHE	HE1	H	7.233	0.013	1
1597	1	55	PHE	HE2	H	7.233	0.013	1
1598	1	55	PHE	CA	C	58.924	0.049	1
1599	1	55	PHE	CB	C	40.536	0.115	1
1600	1	55	PHE	CD1	C	132.176	0.084	1
1601	1	55	PHE	CD2	C	132.176	0.084	1
1602	1	55	PHE	CE1	C	131.434	0.068	1
1603	1	55	PHE	CE2	C	131.434	0.068	1
1604	1	56	GLY	HA2	H	3.980	0.000	2
1605	1	56	GLY	HA3	H	4.033	0.000	2
1606	1	56	GLY	CA	C	46.794	0.044	1
1607	1	57	VAL	HA	H	4.495	0.005	1
1608	1	57	VAL	HB	H	1.974	0.006	1
1609	1	57	VAL	HG11	H	0.791	0.005	2
1610	1	57	VAL	HG12	H	0.791	0.005	2
1611	1	57	VAL	HG13	H	0.791	0.005	2
1612	1	57	VAL	HG21	H	0.692	0.012	2
1613	1	57	VAL	HG22	H	0.692	0.012	2
1614	1	57	VAL	HG23	H	0.692	0.012	2
1615	1	57	VAL	CA	C	58.248	0.008	1
1616	1	57	VAL	CB	C	34.720	0.023	1
1617	1	57	VAL	CG1	C	21.455	0.058	2
1618	1	57	VAL	CG2	C	19.099	0.021	2
1619	1	58	GLU	HA	H	4.114	0.004	1
1620	1	58	GLU	HB2	H	1.971	0.007	2
1621	1	58	GLU	HB3	H	1.961	0.004	2
1622	1	58	GLU	HG2	H	2.234	0.010	1
1623	1	58	GLU	HG3	H	2.234	0.010	1
1624	1	58	GLU	CA	C	57.316	0.083	1
1625	1	58	GLU	CB	C	29.516	0.087	1
1626	1	58	GLU	CG	C	36.627	0.052	1
1627	1	59	VAL	HA	H	4.560	0.005	1
1628	1	59	VAL	HB	H	2.361	0.013	1
1629	1	59	VAL	HG11	H	1.014	0.014	2
1630	1	59	VAL	HG12	H	1.014	0.014	2
1631	1	59	VAL	HG13	H	1.014	0.014	2
1632	1	59	VAL	HG21	H	0.989	0.006	2
1633	1	59	VAL	HG22	H	0.989	0.006	2
1634	1	59	VAL	HG23	H	0.989	0.006	2
1635	1	59	VAL	CA	C	61.868	0.022	1
1636	1	59	VAL	CB	C	34.256	0.027	1
1637	1	59	VAL	CG1	C	21.926	0.020	2
1638	1	59	VAL	CG2	C	21.210	0.049	2
1639	1	60	SER	HA	H	5.050	0.005	1
1640	1	60	SER	HB2	H	4.329	0.007	2
1641	1	60	SER	HB3	H	3.982	0.007	2
1642	1	60	SER	CA	C	56.071	0.009	1
1643	1	60	SER	CB	C	67.090	0.019	1
1644	1	61	THR	HA	H	3.598	0.011	1
1645	1	61	THR	HB	H	4.110	0.018	1
1646	1	61	THR	HG21	H	1.288	0.014	1
1647	1	61	THR	HG22	H	1.288	0.014	1
1648	1	61	THR	HG23	H	1.288	0.014	1
1649	1	61	THR	CA	C	66.852	0.034	1
1650	1	61	THR	CB	C	67.863	0.074	1
1651	1	61	THR	CG2	C	23.378	0.029	1
1652	1	62	GLU	HA	H	4.026	0.006	1
1653	1	62	GLU	HB2	H	2.009	0.000	2
1654	1	62	GLU	HB3	H	1.936	0.006	2
1655	1	62	GLU	HG2	H	2.293	0.014	1
1656	1	62	GLU	CA	C	59.991	0.091	1
1657	1	62	GLU	CG	C	36.797	0.158	1
1658	1	63	ASP	HA	H	4.151	0.009	1
1659	1	63	ASP	HB2	H	2.980	0.016	2
1660	1	63	ASP	HB3	H	1.822	0.001	2
1661	1	63	ASP	CA	C	57.796	0.030	1
1662	1	63	ASP	CB	C	41.241	0.055	1
1663	1	64	VAL	H	H	7.306	0.001	1
1664	1	64	VAL	HA	H	3.350	0.006	1
1665	1	64	VAL	HB	H	1.920	0.012	1
1666	1	64	VAL	HG11	H	0.044	0.024	2
1667	1	64	VAL	HG12	H	0.044	0.024	2
1668	1	64	VAL	HG13	H	0.044	0.024	2
1669	1	64	VAL	HG21	H	0.785	0.012	2
1670	1	64	VAL	HG22	H	0.785	0.012	2
1671	1	64	VAL	HG23	H	0.785	0.012	2
1672	1	64	VAL	CA	C	66.087	0.023	1
1673	1	64	VAL	CB	C	30.932	0.067	1
1674	1	64	VAL	CG1	C	21.685	0.061	2
1675	1	64	VAL	CG2	C	21.641	0.055	2
1676	1	65	PHE	H	H	7.377	0.003	1
1677	1	65	PHE	HA	H	4.166	0.007	1
1678	1	65	PHE	HB2	H	3.034	0.013	2
1679	1	65	PHE	HB3	H	3.063	0.024	2
1680	1	65	PHE	HD1	H	7.077	0.007	1
1681	1	65	PHE	HD2	H	7.077	0.007	1
1682	1	65	PHE	HE1	H	7.178	0.012	1
1683	1	65	PHE	HE2	H	7.178	0.012	1
1684	1	65	PHE	CA	C	60.405	0.062	1
1685	1	65	PHE	CB	C	38.905	0.050	1
1686	1	65	PHE	CD1	C	131.584	0.047	1
1687	1	65	PHE	CD2	C	131.584	0.047	1
1688	1	65	PHE	CE1	C	131.531	0.046	1
1689	1	65	PHE	CE2	C	131.531	0.046	1
1690	1	66	ARG	HA	H	3.902	0.007	1
1691	1	66	ARG	HB2	H	1.317	0.009	2
1692	1	66	ARG	HB3	H	1.608	0.006	2
1693	1	66	ARG	HG2	H	1.198	0.006	2
1694	1	66	ARG	HG3	H	1.448	0.004	2
1695	1	66	ARG	HD2	H	3.068	0.023	2
1696	1	66	ARG	HD3	H	3.042	0.016	2
1697	1	66	ARG	CA	C	58.126	0.073	1
1698	1	66	ARG	CB	C	30.899	0.032	1
1699	1	66	ARG	CG	C	27.861	0.018	1
1700	1	66	ARG	CD	C	43.083	0.067	1
1701	1	67	HIS	HA	H	4.714	0.006	1
1702	1	67	HIS	HB2	H	2.569	0.012	2
1703	1	67	HIS	HB3	H	3.042	0.009	2
1704	1	67	HIS	HD2	H	6.660	0.007	1
1705	1	67	HIS	HE1	H	7.815	0.015	1
1706	1	67	HIS	CA	C	54.806	0.030	1
1707	1	67	HIS	CB	C	28.240	0.054	1
1708	1	67	HIS	CD2	C	122.048	0.025	1
1709	1	68	GLY	HA2	H	3.731	0.004	2
1710	1	68	GLY	HA3	H	4.386	0.004	2
1711	1	68	GLY	CA	C	49.334	0.035	1
1712	1	69	THR	HA	H	3.851	0.010	1
1713	1	69	THR	HB	H	4.163	0.016	1
1714	1	69	THR	HG21	H	0.847	0.005	1
1715	1	69	THR	HG22	H	0.847	0.005	1
1716	1	69	THR	HG23	H	0.847	0.005	1
1717	1	69	THR	CA	C	58.264	0.047	1
1718	1	69	THR	CB	C	73.257	0.021	1
1719	1	69	THR	CG2	C	21.489	0.072	1
1720	1	70	VAL	HA	H	3.605	0.011	1
1721	1	70	VAL	HB	H	2.303	0.008	1
1722	1	70	VAL	HG11	H	1.332	0.014	2
1723	1	70	VAL	HG12	H	1.332	0.014	2
1724	1	70	VAL	HG13	H	1.332	0.014	2
1725	1	70	VAL	HG21	H	1.128	0.006	2
1726	1	70	VAL	HG22	H	1.128	0.006	2
1727	1	70	VAL	HG23	H	1.128	0.006	2
1728	1	70	VAL	CA	C	67.486	0.068	1
1729	1	70	VAL	CB	C	30.655	0.094	1
1730	1	70	VAL	CG1	C	23.576	0.025	2
1731	1	70	VAL	CG2	C	22.826	0.049	2
1732	1	71	GLU	HA	H	3.955	0.015	1
1733	1	71	GLU	HB2	H	2.000	0.017	2
1734	1	71	GLU	HB3	H	1.925	0.012	2
1735	1	71	GLU	HG2	H	2.355	0.012	2
1736	1	71	GLU	HG3	H	2.099	0.011	2
1737	1	71	GLU	CA	C	59.894	0.061	1
1738	1	71	GLU	CB	C	30.179	0.000	1
1739	1	71	GLU	CG	C	36.107	0.066	1
1740	1	72	GLN	HA	H	4.093	0.003	1
1741	1	72	GLN	HB2	H	1.955	0.012	2
1742	1	72	GLN	HB3	H	2.332	0.000	2
1743	1	72	GLN	HG2	H	2.482	0.004	1
1744	1	72	GLN	HG3	H	2.482	0.004	1
1745	1	72	GLN	CA	C	58.828	0.132	1
1746	1	72	GLN	CB	C	29.530	0.000	1
1747	1	72	GLN	CG	C	34.769	0.105	1
1748	1	73	LEU	HA	H	4.240	0.009	1
1749	1	73	LEU	HB2	H	1.989	0.014	2
1750	1	73	LEU	HB3	H	2.377	0.008	2
1751	1	73	LEU	HG	H	1.721	0.012	1
1752	1	73	LEU	HD11	H	0.898	0.003	2
1753	1	73	LEU	HD12	H	0.898	0.003	2
1754	1	73	LEU	HD13	H	0.898	0.003	2
1755	1	73	LEU	HD21	H	0.981	0.007	2
1756	1	73	LEU	HD22	H	0.981	0.007	2
1757	1	73	LEU	HD23	H	0.981	0.007	2
1758	1	73	LEU	CA	C	57.801	0.037	1
1759	1	73	LEU	CB	C	41.576	0.044	1
1760	1	73	LEU	CG	C	27.211	0.025	1
1761	1	73	LEU	CD1	C	28.176	0.026	2
1762	1	73	LEU	CD2	C	23.025	0.085	2
1763	1	74	ALA	HA	H	3.799	0.006	1
1764	1	74	ALA	HB1	H	1.419	0.009	1
1765	1	74	ALA	HB2	H	1.419	0.009	1
1766	1	74	ALA	HB3	H	1.419	0.009	1
1767	1	74	ALA	CA	C	55.581	0.042	1
1768	1	74	ALA	CB	C	18.360	0.077	1
1769	1	75	ARG	H	H	7.285	0.031	1
1770	1	75	ARG	HA	H	4.094	0.006	1
1771	1	75	ARG	HB2	H	1.956	0.010	2
1772	1	75	ARG	HB3	H	1.961	0.010	2
1773	1	75	ARG	HG2	H	1.765	0.018	2
1774	1	75	ARG	HG3	H	1.720	0.022	2
1775	1	75	ARG	HD2	H	3.259	0.006	1
1776	1	75	ARG	HD3	H	3.259	0.006	1
1777	1	75	ARG	CA	C	59.082	0.043	1
1778	1	75	ARG	CB	C	29.779	0.072	1
1779	1	75	ARG	CG	C	27.154	0.042	1
1780	1	75	ARG	CD	C	43.360	0.020	1
1781	1	76	PHE	HA	H	4.146	0.012	1
1782	1	76	PHE	HB2	H	2.327	0.006	2
1783	1	76	PHE	HB3	H	3.070	0.008	2
1784	1	76	PHE	HD1	H	6.916	0.008	1
1785	1	76	PHE	HD2	H	6.916	0.008	1
1786	1	76	PHE	HE1	H	7.307	0.002	1
1787	1	76	PHE	HE2	H	7.307	0.002	1
1788	1	76	PHE	HZ	H	7.366	0.017	1
1789	1	76	PHE	CA	C	60.758	0.031	1
1790	1	76	PHE	CB	C	37.935	0.046	1
1791	1	76	PHE	CD1	C	131.471	0.024	1
1792	1	76	PHE	CD2	C	131.471	0.024	1
1793	1	76	PHE	CE1	C	131.277	0.004	1
1794	1	76	PHE	CE2	C	131.277	0.004	1
1795	1	76	PHE	CZ	C	131.459	0.106	1
1796	1	77	VAL	HA	H	2.923	0.003	1
1797	1	77	VAL	HB	H	1.851	0.009	1
1798	1	77	VAL	HG11	H	0.785	0.007	2
1799	1	77	VAL	HG12	H	0.785	0.007	2
1800	1	77	VAL	HG13	H	0.785	0.007	2
1801	1	77	VAL	HG21	H	0.074	0.003	2
1802	1	77	VAL	HG22	H	0.074	0.003	2
1803	1	77	VAL	HG23	H	0.074	0.003	2
1804	1	77	VAL	CA	C	67.160	0.011	1
1805	1	77	VAL	CB	C	30.788	0.016	1
1806	1	77	VAL	CG1	C	21.760	0.040	2
1807	1	77	VAL	CG2	C	20.205	0.018	2
1808	1	78	GLU	HA	H	3.645	0.007	1
1809	1	78	GLU	HB2	H	2.071	0.009	2
1810	1	78	GLU	HB3	H	2.069	0.008	2
1811	1	78	GLU	HG2	H	2.214	0.009	2
1812	1	78	GLU	HG3	H	2.126	0.009	2
1813	1	78	GLU	CA	C	59.861	0.072	1
1814	1	78	GLU	CB	C	29.902	0.040	1
1815	1	78	GLU	CG	C	36.445	0.072	1
1816	1	79	GLN	HA	H	4.078	0.006	1
1817	1	79	GLN	HB2	H	2.081	0.023	2
1818	1	79	GLN	HB3	H	2.065	0.022	2
1819	1	79	GLN	HG2	H	2.521	0.003	2
1820	1	79	GLN	HG3	H	2.388	0.006	2
1821	1	79	GLN	CA	C	58.140	0.068	1
1822	1	79	GLN	CB	C	28.324	0.014	1
1823	1	79	GLN	CG	C	34.161	0.067	1
1824	1	80	SER	HA	H	4.105	0.007	1
1825	1	80	SER	HB2	H	3.565	0.018	2
1826	1	80	SER	HB3	H	3.613	0.030	2
1827	1	80	SER	CA	C	60.816	0.031	1
1828	1	80	SER	CB	C	62.996	0.018	1
1829	1	81	ARG	HA	H	4.124	0.019	1
1830	1	81	ARG	HB2	H	1.880	0.002	2
1831	1	81	ARG	HB3	H	1.866	0.020	2
1832	1	81	ARG	HG2	H	1.757	0.001	2
1833	1	81	ARG	HG3	H	1.678	0.003	2
1834	1	81	ARG	HD2	H	3.182	0.012	2
1835	1	81	ARG	HD3	H	3.080	0.002	2
1836	1	81	ARG	CA	C	57.551	0.042	1
1837	1	81	ARG	CB	C	30.645	0.031	1
1838	1	81	ARG	CG	C	26.720	0.041	1
1839	1	81	ARG	CD	C	44.141	0.028	1
1840	1	82	ASP	HA	H	4.666	0.014	1
1841	1	82	ASP	HB2	H	2.718	0.033	2
1842	1	82	ASP	HB3	H	2.814	0.011	2
1843	1	82	ASP	CA	C	55.140	0.086	1
1844	1	82	ASP	CB	C	41.049	0.059	1
1845	1	83	THR	HA	H	4.296	0.004	1
1846	1	83	THR	HB	H	4.350	0.005	1
1847	1	83	THR	HG21	H	1.281	0.005	1
1848	1	83	THR	HG22	H	1.281	0.005	1
1849	1	83	THR	HG23	H	1.281	0.005	1
1850	1	83	THR	CA	C	62.886	0.020	1
1851	1	83	THR	CB	C	69.563	0.017	1
1852	1	83	THR	CG2	C	21.600	0.079	1
1853	1	84	GLY	HA2	H	3.991	0.000	1
1854	1	84	GLY	HA3	H	3.991	0.000	1
1855	1	84	GLY	CA	C	45.555	0.004	1
1856	1	85	ARG	HA	H	4.352	0.005	1
1857	1	85	ARG	HB2	H	1.825	0.025	2
1858	1	85	ARG	HB3	H	1.865	0.017	2
1859	1	85	ARG	HG2	H	1.641	0.018	1
1860	1	85	ARG	HG3	H	1.641	0.018	1
1861	1	85	ARG	HD2	H	3.219	0.013	2
1862	1	85	ARG	HD3	H	3.222	0.013	2
1863	1	85	ARG	CA	C	55.966	0.037	1
1864	1	85	ARG	CB	C	30.815	0.023	1
1865	1	85	ARG	CG	C	27.173	0.176	1
1866	1	85	ARG	CD	C	43.266	0.098	1
1867	1	86	ASN	HA	H	5.000	0.009	1
1868	1	86	ASN	HB2	H	2.875	0.006	2
1869	1	86	ASN	HB3	H	2.760	0.001	2
1870	1	86	ASN	CA	C	51.175	0.048	1
1871	1	86	ASN	CB	C	38.868	0.030	1
1872	1	87	PRO	HA	H	4.432	0.007	1
1873	1	87	PRO	HB2	H	1.996	0.002	2
1874	1	87	PRO	HB3	H	2.322	0.014	2
1875	1	87	PRO	HG2	H	2.045	0.007	2
1876	1	87	PRO	HG3	H	2.039	0.016	2
1877	1	87	PRO	HD2	H	3.807	0.024	2
1878	1	87	PRO	HD3	H	3.788	0.012	2
1879	1	87	PRO	CA	C	63.706	0.030	1
1880	1	87	PRO	CB	C	32.076	0.054	1
1881	1	87	PRO	CG	C	27.258	0.054	1
1882	1	87	PRO	CD	C	50.810	0.019	1
1883	1	88	ALA	HA	H	4.323	0.000	1
1884	1	88	ALA	HB1	H	1.401	0.000	1
1885	1	88	ALA	HB2	H	1.401	0.000	1
1886	1	88	ALA	HB3	H	1.401	0.000	1
1887	1	88	ALA	CA	C	52.377	0.000	1
1888	1	88	ALA	CB	C	19.014	0.000	1
1889	1	89	ALA	HA	H	4.382	0.000	1
1890	1	89	ALA	HB1	H	1.429	0.004	1
1891	1	89	ALA	HB2	H	1.429	0.004	1
1892	1	89	ALA	HB3	H	1.429	0.004	1
1893	1	89	ALA	CA	C	52.349	0.000	1
1894	1	89	ALA	CB	C	19.217	0.000	1
1895	1	90	GLN	HA	H	4.447	0.010	1
1896	1	90	GLN	HB3	H	2.185	0.010	1
1897	1	90	GLN	HG2	H	2.410	0.002	2
1898	1	90	GLN	HG3	H	2.409	0.000	2
1899	1	90	GLN	CA	C	55.690	0.078	1
1900	1	90	GLN	CB	C	29.440	0.042	1
1901	1	91	THR	HA	H	4.378	0.006	1
1902	1	91	THR	HB	H	4.272	0.005	1
1903	1	91	THR	HG21	H	1.218	0.000	1
1904	1	91	THR	HG22	H	1.218	0.000	1
1905	1	91	THR	HG23	H	1.218	0.000	1
1906	1	91	THR	CA	C	61.767	0.015	1
1907	1	91	THR	CB	C	69.874	0.024	1
1908	1	91	THR	CG2	C	21.441	0.000	1
1909	1	92	GLN	HA	H	4.211	0.001	1
1910	1	92	GLN	HB2	H	2.149	0.003	2
1911	1	92	GLN	HB3	H	1.949	0.000	2
1912	1	92	GLN	HG2	H	2.322	0.001	2
1913	1	92	GLN	HG3	H	2.321	0.000	2
1914	1	92	GLN	CA	C	57.407	0.000	1
1915	1	92	GLN	CB	C	30.335	0.085	1
1916	1	92	GLN	CG	C	34.201	0.000	1

Release date

2023-12-14

Citation

The specificity of intermodular recognition in a prototypical nonribosomal peptide synthetase depends on an adaptor domain
Karanth, M.N., Kirkpatrick, J.P., Krausze, J., Schmelz, S., Scrima, A., Carlomagno, T.
Sci. Adv. (2024), 10, eadm9404-eadm9404, PubMed 38896613 , DOI 10.1126/sciadv.adm9404 , Abstract

Entries sharing articles BMRB: 2 entries Detail

  BMRB: 34869 released on 2024-04-01
    Title Solution NMR structure of the peptidyl carrier domain TomAPCP from the Tomaymycin non-ribosomal peptide synthetase in its substrate-loaded state
  BMRB: 34870 released on 2023-11-20
    Title Solution NMR structure of the novel adaptor domain TomBN91 from the Tomaymycin non-ribosomal peptide synthetase

Related entities 1. Carrier domain-containing protein, : 1 : 1 : 112 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.0, Details 500 uM [U-13C; U-15N] APCP, 50 mM sodium phosphate, 150 mM sodium chloride, 5 mM DTT, 10 v/v [U-2H] D2O, 0.02 % w/v sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	APCP	[U-13C; U-15N]	500 (±10.0) uM
2	sodium phosphate	natural abundance	50 (±5.0) mM
3	sodium chloride	natural abundance	150 (±15.0) mM
4	DTT	natural abundance	5 (±0.1) mM
5	D2O	[U-2H]	10 (±0.5) v/v
6	sodium azide	natural abundance	0.02 (±0.002) % w/v

2 3D HNCO

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	APCP	[U-13C; U-15N]	500 (±10.0) uM
2	sodium phosphate	natural abundance	50 (±5.0) mM
3	sodium chloride	natural abundance	150 (±15.0) mM
4	DTT	natural abundance	5 (±0.1) mM
5	D2O	[U-2H]	10 (±0.5) v/v
6	sodium azide	natural abundance	0.02 (±0.002) % w/v

3 3D HNCA

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	APCP	[U-13C; U-15N]	500 (±10.0) uM
2	sodium phosphate	natural abundance	50 (±5.0) mM
3	sodium chloride	natural abundance	150 (±15.0) mM
4	DTT	natural abundance	5 (±0.1) mM
5	D2O	[U-2H]	10 (±0.5) v/v
6	sodium azide	natural abundance	0.02 (±0.002) % w/v

4 3D CBCA(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	APCP	[U-13C; U-15N]	500 (±10.0) uM
2	sodium phosphate	natural abundance	50 (±5.0) mM
3	sodium chloride	natural abundance	150 (±15.0) mM
4	DTT	natural abundance	5 (±0.1) mM
5	D2O	[U-2H]	10 (±0.5) v/v
6	sodium azide	natural abundance	0.02 (±0.002) % w/v

5 3D HNCACB

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	APCP	[U-13C; U-15N]	500 (±10.0) uM
2	sodium phosphate	natural abundance	50 (±5.0) mM
3	sodium chloride	natural abundance	150 (±15.0) mM
4	DTT	natural abundance	5 (±0.1) mM
5	D2O	[U-2H]	10 (±0.5) v/v
6	sodium azide	natural abundance	0.02 (±0.002) % w/v

6 3D H(CCO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	APCP	[U-13C; U-15N]	500 (±10.0) uM
2	sodium phosphate	natural abundance	50 (±5.0) mM
3	sodium chloride	natural abundance	150 (±15.0) mM
4	DTT	natural abundance	5 (±0.1) mM
5	D2O	[U-2H]	10 (±0.5) v/v
6	sodium azide	natural abundance	0.02 (±0.002) % w/v

7 3D C(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	APCP	[U-13C; U-15N]	500 (±10.0) uM
2	sodium phosphate	natural abundance	50 (±5.0) mM
3	sodium chloride	natural abundance	150 (±15.0) mM
4	DTT	natural abundance	5 (±0.1) mM
5	D2O	[U-2H]	10 (±0.5) v/v
6	sodium azide	natural abundance	0.02 (±0.002) % w/v

8 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	APCP	[U-13C; U-15N]	500 (±10.0) uM
2	sodium phosphate	natural abundance	50 (±5.0) mM
3	sodium chloride	natural abundance	150 (±15.0) mM
4	DTT	natural abundance	5 (±0.1) mM
5	D2O	[U-2H]	10 (±0.5) v/v
6	sodium azide	natural abundance	0.02 (±0.002) % w/v

9 3D HBHA(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	APCP	[U-13C; U-15N]	500 (±10.0) uM
2	sodium phosphate	natural abundance	50 (±5.0) mM
3	sodium chloride	natural abundance	150 (±15.0) mM
4	DTT	natural abundance	5 (±0.1) mM
5	D2O	[U-2H]	10 (±0.5) v/v
6	sodium azide	natural abundance	0.02 (±0.002) % w/v

10 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	APCP	[U-13C; U-15N]	500 (±10.0) uM
2	sodium phosphate	natural abundance	50 (±5.0) mM
3	sodium chloride	natural abundance	150 (±15.0) mM
4	DTT	natural abundance	5 (±0.1) mM
5	D2O	[U-2H]	10 (±0.5) v/v
6	sodium azide	natural abundance	0.02 (±0.002) % w/v

11 2D 1H-13C HSQC

Instrument

Bruker AVANCE III HD - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	APCP	[U-13C; U-15N]	500 (±10.0) uM
2	sodium phosphate	natural abundance	50 (±5.0) mM
3	sodium chloride	natural abundance	150 (±15.0) mM
4	DTT	natural abundance	5 (±0.1) mM
5	D2O	[U-2H]	10 (±0.5) v/v
6	sodium azide	natural abundance	0.02 (±0.002) % w/v

12 2D hbcbcgcdhdgp

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	APCP	[U-13C; U-15N]	500 (±10.0) uM
2	sodium phosphate	natural abundance	50 (±5.0) mM
3	sodium chloride	natural abundance	150 (±15.0) mM
4	DTT	natural abundance	5 (±0.1) mM
5	D2O	[U-2H]	10 (±0.5) v/v
6	sodium azide	natural abundance	0.02 (±0.002) % w/v

13 2D hbcbcgcdcehegp

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	APCP	[U-13C; U-15N]	500 (±10.0) uM
2	sodium phosphate	natural abundance	50 (±5.0) mM
3	sodium chloride	natural abundance	150 (±15.0) mM
4	DTT	natural abundance	5 (±0.1) mM
5	D2O	[U-2H]	10 (±0.5) v/v
6	sodium azide	natural abundance	0.02 (±0.002) % w/v

14 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 308 K, pH 7.0, Details 500 uM [U-13C; U-15N] APCP, 50 mM sodium phosphate, 150 mM sodium chloride, 5 mM DTT, 0.02 w/v sodium azide, 100 % v/v [U-2H] D2O, 100% D2O

#	Name	Isotope labeling	Concentration
7	APCP	[U-13C; U-15N]	500 (±10.0) uM
8	sodium phosphate	natural abundance	50 (±5.0) mM
9	sodium chloride	natural abundance	150 (±15.0) mM
10	DTT	natural abundance	5 (±0.1) mM
11	D2O	[U-2H]	100 (±5.0) % v/v
12	sodium azide	natural abundance	0.02 (±0.5) w/v

15 3D 1H-13C NOESY

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
7	APCP	[U-13C; U-15N]	500 (±10.0) uM
8	sodium phosphate	natural abundance	50 (±5.0) mM
9	sodium chloride	natural abundance	150 (±15.0) mM
10	DTT	natural abundance	5 (±0.1) mM
11	D2O	[U-2H]	100 (±5.0) % v/v
12	sodium azide	natural abundance	0.02 (±0.5) w/v

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34868_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	41	4HH	O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine	Assigned chemical shifts

Content subtype: bmr34868_3.str

#	Content subtype	Saveframe	Status	# of rows	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1096	97.8 (chain: 1, length: 92)
2	Assigned chemical shifts	assigned_chemical_shifts_2	Warning	817	97.8 (chain: 1, length: 92)
1	Chemical shift references	chem_shift_reference_1	OK	3	No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 92, Sequence coverage: 97.8%
- Total number of assignments
  - ¹H chemical shifts: 619
  - ¹³C chemical shifts: 380
  - ¹⁵N chemical shifts: 97
- Completeness of assignments
  - Entity_assemble_ID: 1
- Peptide bond of PRO
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1
Saveframe: assigned_chemical_shifts_2
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 92, Sequence coverage: 97.8%
- Total number of assignments
  - ¹H chemical shifts: 519
  - ¹³C chemical shifts: 298
- Completeness of assignments
  - Entity_assemble_ID: 1
- Peptide bond of PRO
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Comp_index_ID	Comp_ID
41	4HH

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	523	491	93.9
¹³C chemical shifts	397	368	92.7
¹⁵N chemical shifts	100	94	94.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	187	180	96.3
¹³C chemical shifts	182	170	93.4
¹⁵N chemical shifts	88	83	94.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	336	311	92.6
¹³C chemical shifts	215	198	92.1
¹⁵N chemical shifts	12	11	91.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	54	53	98.1
¹³C chemical shifts	54	53	98.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	42	30	71.4
¹³C chemical shifts	41	29	70.7
¹⁵N chemical shifts	1	0	0.0

Comp_index_ID	Comp_ID
41	4HH

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	523	394	75.3
¹³C chemical shifts	397	288	72.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	187	102	54.5
¹³C chemical shifts	182	88	48.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	336	292	86.9
¹³C chemical shifts	215	200	93.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	54	53	98.1
¹³C chemical shifts	54	52	96.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	42	35	83.3
¹³C chemical shifts	41	34	82.9

Keywords BIOSYNTHETIC PROTEIN, Donor, Non-ribosomal peptide synthetase, PCP, Tomaymycin, phosphopantetheine

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Found 1 Document (0.576 seconds)

BMRB: 34868

Entries sharing articles BMRB: 2 entries Detail

Related entities 1. Carrier domain-containing protein, : 1 : 1 : 112 entities Detail

Experiments performed 15 experiments Detail

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Chemical shift validation 4 contents Detail