BMRBj - BMREntryMaster

Found 1 Document (0.589 seconds)

BMRB: 34886

8RAJ

NMR structure of PKS docking domains

Authors

Scat, S., Weissman, K.J., Chagot, B.

Assembly

Beta-ketoacyl synthase, Trimethylamine monooxygenase

Entity

1. Beta-ketoacyl synthase, Trimethylamine monooxygenase, entity 1 (polymer, Thiol state: not present), 62 monomers, 6640.421 Da Detail

GPGSPNSYLP AENEDPDKAV VDLHRSPPKT KDPDLTPSGI IAKVKAGDMT QETARELLLA MR

2. Beta-ketoacyl synthase, Trimethylamine monooxygenase, entity 2 (polymer, Thiol state: not present), 49 monomers, 5023.268 Da Detail

GPGSYMTHFE DHRVGSDRLA ADGEISADEA LSMLDAIGTG QSTPTGADD

Total weight

11663.689 Da

Max. entity weight

6640.421 Da

Source organism

Methylorubrum extorquens AM1

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 726, ¹³C: 450, ¹⁵N: 114 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	GLY	HA2	H	3.937	0.000	2
2	1	1	GLY	HA3	H	3.937	0.000	2
3	1	1	GLY	CA	C	43.302	0.000	1
4	1	2	PRO	HA	H	4.428	0.002	1
5	1	2	PRO	HB2	H	2.257	0.005	2
6	1	2	PRO	HB3	H	1.946	0.003	2
7	1	2	PRO	HG2	H	1.986	0.004	2
8	1	2	PRO	HG3	H	1.986	0.004	2
9	1	2	PRO	HD2	H	3.541	0.003	2
10	1	2	PRO	HD3	H	3.541	0.003	2
11	1	2	PRO	C	C	177.425	0.000	1
12	1	2	PRO	CA	C	63.438	0.048	1
13	1	2	PRO	CB	C	32.123	0.050	1
14	1	2	PRO	CG	C	27.050	0.061	1
15	1	2	PRO	CD	C	49.613	0.076	1
16	1	3	GLY	H	H	8.617	0.000	1
17	1	3	GLY	HA2	H	3.930	0.002	2
18	1	3	GLY	HA3	H	3.930	0.002	2
19	1	3	GLY	C	C	173.892	0.000	1
20	1	3	GLY	CA	C	45.055	0.027	1
21	1	3	GLY	N	N	110.084	0.000	1
22	1	4	SER	H	H	8.159	0.000	1
23	1	4	SER	HA	H	4.736	0.004	1
24	1	4	SER	HB2	H	3.825	0.003	2
25	1	4	SER	HB3	H	3.825	0.003	2
26	1	4	SER	C	C	172.971	0.000	1
27	1	4	SER	CA	C	56.446	0.084	1
28	1	4	SER	CB	C	63.226	0.070	1
29	1	4	SER	N	N	116.825	0.000	1
30	1	5	PRO	HA	H	4.385	0.002	1
31	1	5	PRO	HB2	H	2.248	0.001	2
32	1	5	PRO	HB3	H	1.873	0.003	2
33	1	5	PRO	HG2	H	1.968	0.003	2
34	1	5	PRO	HG3	H	1.968	0.003	2
35	1	5	PRO	HD2	H	3.775	0.002	2
36	1	5	PRO	HD3	H	3.679	0.003	2
37	1	5	PRO	C	C	176.780	0.000	1
38	1	5	PRO	CA	C	63.601	0.063	1
39	1	5	PRO	CB	C	32.053	0.057	1
40	1	5	PRO	CG	C	27.248	0.029	1
41	1	5	PRO	CD	C	50.706	0.042	1
42	1	6	ASN	H	H	8.431	0.000	1
43	1	6	ASN	HA	H	4.609	0.008	1
44	1	6	ASN	HB2	H	2.746	0.003	2
45	1	6	ASN	HB3	H	2.682	0.004	2
46	1	6	ASN	HD21	H	6.903	0.000	2
47	1	6	ASN	HD22	H	7.569	0.000	2
48	1	6	ASN	C	C	175.168	0.000	1
49	1	6	ASN	CA	C	53.352	0.070	1
50	1	6	ASN	CB	C	38.853	0.071	1
51	1	6	ASN	N	N	118.204	0.000	1
52	1	6	ASN	ND2	N	113.042	0.022	1
53	1	7	SER	H	H	8.100	0.000	1
54	1	7	SER	HA	H	4.340	0.002	1
55	1	7	SER	HB2	H	3.745	0.002	2
56	1	7	SER	HB3	H	3.745	0.002	2
57	1	7	SER	C	C	173.808	0.000	1
58	1	7	SER	CA	C	58.401	0.052	1
59	1	7	SER	CB	C	63.822	0.025	1
60	1	7	SER	N	N	115.870	0.000	1
61	1	8	TYR	H	H	8.103	0.000	1
62	1	8	TYR	HA	H	4.530	0.002	1
63	1	8	TYR	HB2	H	2.924	0.008	2
64	1	8	TYR	HB3	H	2.957	0.002	2
65	1	8	TYR	HD1	H	7.046	0.002	1
66	1	8	TYR	HD2	H	7.046	0.002	1
67	1	8	TYR	HE1	H	6.757	0.000	1
68	1	8	TYR	HE2	H	6.757	0.000	1
69	1	8	TYR	C	C	175.011	0.000	1
70	1	8	TYR	CA	C	57.712	0.022	1
71	1	8	TYR	CB	C	38.662	0.036	1
72	1	8	TYR	CD1	C	133.206	0.000	1
73	1	8	TYR	CE1	C	118.093	0.000	1
74	1	8	TYR	N	N	121.946	0.011	1
75	1	9	LEU	H	H	8.006	0.000	1
76	1	9	LEU	HA	H	4.540	0.002	1
77	1	9	LEU	HB2	H	1.459	0.002	2
78	1	9	LEU	HB3	H	1.459	0.002	2
79	1	9	LEU	HG	H	1.472	0.003	1
80	1	9	LEU	HD11	H	0.861	0.003	1
81	1	9	LEU	HD12	H	0.861	0.003	1
82	1	9	LEU	HD13	H	0.861	0.003	1
83	1	9	LEU	HD21	H	0.834	0.002	1
84	1	9	LEU	HD22	H	0.834	0.002	1
85	1	9	LEU	HD23	H	0.834	0.002	1
86	1	9	LEU	C	C	174.439	0.000	1
87	1	9	LEU	CA	C	52.494	0.036	1
88	1	9	LEU	CB	C	42.134	0.044	1
89	1	9	LEU	CG	C	26.771	0.050	1
90	1	9	LEU	CD1	C	25.176	0.093	1
91	1	9	LEU	CD2	C	23.480	0.074	1
92	1	9	LEU	N	N	126.005	0.009	1
93	1	10	PRO	HA	H	4.276	0.003	1
94	1	10	PRO	HB2	H	2.245	0.002	2
95	1	10	PRO	HB3	H	1.866	0.003	2
96	1	10	PRO	HG2	H	1.963	0.006	2
97	1	10	PRO	HG3	H	1.963	0.006	2
98	1	10	PRO	HD2	H	3.540	0.002	2
99	1	10	PRO	HD3	H	3.627	0.002	2
100	1	10	PRO	C	C	176.655	0.000	1
101	1	10	PRO	CA	C	62.970	0.087	1
102	1	10	PRO	CB	C	32.025	0.044	1
103	1	10	PRO	CG	C	27.275	0.043	1
104	1	10	PRO	CD	C	50.515	0.093	1
105	1	11	ALA	H	H	8.349	0.000	1
106	1	11	ALA	HA	H	4.232	0.004	1
107	1	11	ALA	HB1	H	1.341	0.003	1
108	1	11	ALA	HB2	H	1.341	0.003	1
109	1	11	ALA	HB3	H	1.341	0.003	1
110	1	11	ALA	C	C	177.896	0.000	1
111	1	11	ALA	CA	C	52.412	0.042	1
112	1	11	ALA	CB	C	19.262	0.085	1
113	1	11	ALA	N	N	124.117	0.000	1
114	1	12	GLU	H	H	8.389	0.000	1
115	1	12	GLU	HA	H	4.190	0.002	1
116	1	12	GLU	HB2	H	1.883	0.005	2
117	1	12	GLU	HB3	H	1.982	0.004	2
118	1	12	GLU	HG2	H	2.207	0.003	2
119	1	12	GLU	HG3	H	2.207	0.003	2
120	1	12	GLU	C	C	176.246	0.000	1
121	1	12	GLU	CA	C	56.760	0.052	1
122	1	12	GLU	CB	C	30.262	0.078	1
123	1	12	GLU	CG	C	36.212	0.031	1
124	1	12	GLU	N	N	119.888	0.000	1
125	1	13	ASN	H	H	8.370	0.000	1
126	1	13	ASN	HA	H	4.620	0.008	1
127	1	13	ASN	HB2	H	2.748	0.005	2
128	1	13	ASN	HB3	H	2.694	0.003	2
129	1	13	ASN	HD21	H	6.890	0.000	2
130	1	13	ASN	HD22	H	7.570	0.000	2
131	1	13	ASN	C	C	174.866	0.000	1
132	1	13	ASN	CA	C	53.360	0.037	1
133	1	13	ASN	CB	C	39.123	0.069	1
134	1	13	ASN	N	N	118.760	0.000	1
135	1	13	ASN	ND2	N	113.085	0.014	1
136	1	14	GLU	H	H	8.249	0.000	1
137	1	14	GLU	HA	H	4.224	0.002	1
138	1	14	GLU	HB2	H	1.852	0.004	2
139	1	14	GLU	HB3	H	1.976	0.004	2
140	1	14	GLU	HG2	H	2.143	0.003	2
141	1	14	GLU	HG3	H	2.202	0.002	2
142	1	14	GLU	C	C	175.726	0.000	1
143	1	14	GLU	CA	C	56.286	0.016	1
144	1	14	GLU	CB	C	30.546	0.089	1
145	1	14	GLU	CG	C	36.246	0.040	1
146	1	14	GLU	N	N	121.228	0.011	1
147	1	15	ASP	H	H	8.394	0.000	1
148	1	15	ASP	HA	H	4.800	0.003	1
149	1	15	ASP	HB2	H	2.727	0.001	2
150	1	15	ASP	HB3	H	2.518	0.004	2
151	1	15	ASP	C	C	175.163	0.000	1
152	1	15	ASP	CA	C	52.031	0.055	1
153	1	15	ASP	CB	C	41.258	0.078	1
154	1	15	ASP	N	N	123.142	0.016	1
155	1	16	PRO	HA	H	4.337	0.002	1
156	1	16	PRO	HB2	H	1.925	0.008	2
157	1	16	PRO	HB3	H	2.249	0.003	2
158	1	16	PRO	HG2	H	1.959	0.005	2
159	1	16	PRO	HG3	H	1.959	0.005	2
160	1	16	PRO	HD2	H	3.808	0.006	2
161	1	16	PRO	HD3	H	3.808	0.006	2
162	1	16	PRO	C	C	177.305	0.000	1
163	1	16	PRO	CA	C	63.868	0.072	1
164	1	16	PRO	CB	C	32.105	0.049	1
165	1	16	PRO	CG	C	27.053	0.022	1
166	1	16	PRO	CD	C	50.875	0.067	1
167	1	17	ASP	H	H	8.348	0.000	1
168	1	17	ASP	HA	H	4.544	0.002	1
169	1	17	ASP	HB2	H	2.674	0.003	2
170	1	17	ASP	HB3	H	2.584	0.004	2
171	1	17	ASP	C	C	176.570	0.000	1
172	1	17	ASP	CA	C	54.807	0.048	1
173	1	17	ASP	CB	C	40.917	0.036	1
174	1	17	ASP	N	N	118.781	0.000	1
175	1	18	LYS	H	H	7.770	0.000	1
176	1	18	LYS	HA	H	4.176	0.003	1
177	1	18	LYS	HB2	H	1.726	0.002	2
178	1	18	LYS	HB3	H	1.827	0.001	2
179	1	18	LYS	HG2	H	1.363	0.006	2
180	1	18	LYS	HG3	H	1.363	0.006	2
181	1	18	LYS	HD2	H	1.635	0.003	2
182	1	18	LYS	HD3	H	1.635	0.003	2
183	1	18	LYS	HE2	H	2.954	0.002	2
184	1	18	LYS	HE3	H	2.954	0.002	2
185	1	18	LYS	C	C	176.283	0.000	1
186	1	18	LYS	CA	C	56.469	0.090	1
187	1	18	LYS	CB	C	32.832	0.080	1
188	1	18	LYS	CG	C	24.727	0.076	1
189	1	18	LYS	CD	C	29.053	0.016	1
190	1	18	LYS	CE	C	42.135	0.043	1
191	1	18	LYS	N	N	120.876	0.000	1
192	1	19	ALA	H	H	8.067	0.000	1
193	1	19	ALA	HA	H	4.238	0.003	1
194	1	19	ALA	HB1	H	1.330	0.005	1
195	1	19	ALA	HB2	H	1.330	0.005	1
196	1	19	ALA	HB3	H	1.330	0.005	1
197	1	19	ALA	C	C	177.796	0.000	1
198	1	19	ALA	CA	C	52.743	0.040	1
199	1	19	ALA	CB	C	19.162	0.048	1
200	1	19	ALA	N	N	124.204	0.000	1
201	1	20	VAL	H	H	8.003	0.000	1
202	1	20	VAL	HA	H	4.009	0.002	1
203	1	20	VAL	HB	H	2.023	0.002	1
204	1	20	VAL	HG11	H	0.873	0.002	1
205	1	20	VAL	HG12	H	0.873	0.002	1
206	1	20	VAL	HG13	H	0.873	0.002	1
207	1	20	VAL	HG21	H	0.909	0.001	1
208	1	20	VAL	HG22	H	0.909	0.001	1
209	1	20	VAL	HG23	H	0.909	0.001	1
210	1	20	VAL	C	C	176.373	0.000	1
211	1	20	VAL	CA	C	62.595	0.060	1
212	1	20	VAL	CB	C	32.620	0.069	1
213	1	20	VAL	CG1	C	21.236	0.060	1
214	1	20	VAL	CG2	C	20.756	0.010	1
215	1	20	VAL	N	N	119.634	0.000	1
216	1	21	VAL	H	H	8.079	0.000	1
217	1	21	VAL	HA	H	4.002	0.003	1
218	1	21	VAL	HB	H	1.984	0.001	1
219	1	21	VAL	HG11	H	0.846	0.001	2
220	1	21	VAL	HG12	H	0.846	0.001	2
221	1	21	VAL	HG13	H	0.846	0.001	2
222	1	21	VAL	HG21	H	0.874	0.001	2
223	1	21	VAL	HG22	H	0.874	0.001	2
224	1	21	VAL	HG23	H	0.874	0.001	2
225	1	21	VAL	C	C	175.668	0.000	1
226	1	21	VAL	CA	C	62.525	0.048	1
227	1	21	VAL	CB	C	32.808	0.043	1
228	1	21	VAL	CG1	C	20.911	0.047	1
229	1	21	VAL	CG2	C	20.644	0.000	1
230	1	21	VAL	N	N	123.874	0.012	1
231	1	22	ASP	H	H	8.338	0.000	1
232	1	22	ASP	HA	H	4.545	0.005	1
233	1	22	ASP	HB2	H	2.667	0.002	2
234	1	22	ASP	HB3	H	2.516	0.001	2
235	1	22	ASP	C	C	176.661	0.000	1
236	1	22	ASP	CA	C	53.993	0.075	1
237	1	22	ASP	CB	C	41.203	0.045	1
238	1	22	ASP	N	N	124.112	0.000	1
239	1	23	LEU	H	H	8.209	0.000	1
240	1	23	LEU	HA	H	4.163	0.002	1
241	1	23	LEU	HB2	H	1.438	0.006	2
242	1	23	LEU	HB3	H	1.482	0.003	2
243	1	23	LEU	HG	H	1.501	0.001	1
244	1	23	LEU	HD11	H	0.831	0.002	1
245	1	23	LEU	HD12	H	0.831	0.002	1
246	1	23	LEU	HD13	H	0.831	0.002	1
247	1	23	LEU	HD21	H	0.766	0.002	1
248	1	23	LEU	HD22	H	0.766	0.002	1
249	1	23	LEU	HD23	H	0.766	0.002	1
250	1	23	LEU	C	C	177.505	0.000	1
251	1	23	LEU	CA	C	55.563	0.040	1
252	1	23	LEU	CB	C	42.083	0.092	1
253	1	23	LEU	CG	C	26.783	0.077	1
254	1	23	LEU	CD1	C	24.826	0.040	1
255	1	23	LEU	CD2	C	23.167	0.100	1
256	1	23	LEU	N	N	123.564	0.000	1
257	1	24	HIS	H	H	8.435	0.000	1
258	1	24	HIS	HA	H	4.564	0.001	1
259	1	24	HIS	HB2	H	3.217	0.004	2
260	1	24	HIS	HB3	H	3.123	0.003	2
261	1	24	HIS	HD2	H	7.137	0.002	1
262	1	24	HIS	HE1	H	8.275	0.001	1
263	1	24	HIS	C	C	174.766	0.000	1
264	1	24	HIS	CA	C	55.893	0.025	1
265	1	24	HIS	CB	C	28.928	0.046	1
266	1	24	HIS	CD2	C	119.967	0.000	1
267	1	24	HIS	CE1	C	136.922	0.000	1
268	1	24	HIS	N	N	118.206	0.000	1
269	1	24	HIS	ND1	N	191.440	0.030	1
270	1	24	HIS	NE2	N	176.374	0.006	1
271	1	25	ARG	H	H	8.085	0.000	1
272	1	25	ARG	HA	H	4.307	0.004	1
273	1	25	ARG	HB2	H	1.800	0.002	2
274	1	25	ARG	HB3	H	1.695	0.003	2
275	1	25	ARG	HG2	H	1.549	0.003	2
276	1	25	ARG	HG3	H	1.549	0.003	2
277	1	25	ARG	HD2	H	3.138	0.001	2
278	1	25	ARG	HD3	H	3.138	0.001	2
279	1	25	ARG	HE	H	7.242	0.002	1
280	1	25	ARG	C	C	176.035	0.000	1
281	1	25	ARG	CA	C	55.990	0.044	1
282	1	25	ARG	CB	C	30.963	0.051	1
283	1	25	ARG	CG	C	26.980	0.052	1
284	1	25	ARG	CD	C	43.342	0.037	1
285	1	25	ARG	CZ	C	159.556	0.000	1
286	1	25	ARG	N	N	121.438	0.000	1
287	1	25	ARG	NE	N	84.703	0.001	1
288	1	26	SER	H	H	8.381	0.003	1
289	1	26	SER	HA	H	4.691	0.001	1
290	1	26	SER	HB2	H	3.840	0.003	2
291	1	26	SER	HB3	H	3.720	0.002	2
292	1	26	SER	C	C	180.896	0.000	1
293	1	26	SER	CA	C	56.612	0.031	1
294	1	26	SER	CB	C	63.086	0.050	1
295	1	26	SER	N	N	118.892	0.000	1
296	1	27	PRO	HA	H	4.649	0.002	1
297	1	27	PRO	HB2	H	2.314	0.002	2
298	1	27	PRO	HB3	H	1.846	0.003	2
299	1	27	PRO	HG2	H	1.993	0.003	2
300	1	27	PRO	HG3	H	1.993	0.003	2
301	1	27	PRO	HD2	H	3.789	0.001	2
302	1	27	PRO	HD3	H	3.635	0.000	2
303	1	27	PRO	CA	C	61.630	0.032	1
304	1	27	PRO	CB	C	30.801	0.076	1
305	1	27	PRO	CG	C	27.313	0.036	1
306	1	27	PRO	CD	C	50.695	0.036	1
307	1	28	PRO	HA	H	4.368	0.002	1
308	1	28	PRO	HB2	H	1.841	0.001	2
309	1	28	PRO	HB3	H	2.244	0.003	2
310	1	28	PRO	HG2	H	1.966	0.001	2
311	1	28	PRO	HG3	H	1.966	0.001	2
312	1	28	PRO	HD2	H	3.581	0.001	2
313	1	28	PRO	HD3	H	3.751	0.000	2
314	1	28	PRO	C	C	176.819	0.000	1
315	1	28	PRO	CA	C	62.859	0.010	1
316	1	28	PRO	CB	C	32.083	0.019	1
317	1	28	PRO	CG	C	27.343	0.078	1
318	1	28	PRO	CD	C	50.401	0.042	1
319	1	29	LYS	H	H	8.461	0.000	1
320	1	29	LYS	HA	H	4.283	0.009	1
321	1	29	LYS	HB2	H	1.778	0.000	2
322	1	29	LYS	HB3	H	1.696	0.002	2
323	1	29	LYS	HG2	H	1.403	0.008	2
324	1	29	LYS	HG3	H	1.403	0.008	2
325	1	29	LYS	HD2	H	1.638	0.007	2
326	1	29	LYS	HD3	H	1.638	0.007	2
327	1	29	LYS	HE2	H	2.952	0.003	2
328	1	29	LYS	HE3	H	2.952	0.003	2
329	1	29	LYS	C	C	176.867	0.000	1
330	1	29	LYS	CA	C	56.272	0.056	1
331	1	29	LYS	CB	C	33.117	0.048	1
332	1	29	LYS	CG	C	24.804	0.035	1
333	1	29	LYS	CD	C	29.064	0.020	1
334	1	29	LYS	CE	C	42.131	0.000	1
335	1	29	LYS	N	N	121.945	0.012	1
336	1	30	THR	H	H	8.147	0.000	1
337	1	30	THR	HA	H	4.245	0.002	1
338	1	30	THR	HB	H	4.107	0.002	1
339	1	30	THR	HG21	H	1.143	0.001	1
340	1	30	THR	HG22	H	1.143	0.001	1
341	1	30	THR	HG23	H	1.143	0.001	1
342	1	30	THR	C	C	174.070	0.000	1
343	1	30	THR	CA	C	61.684	0.036	1
344	1	30	THR	CB	C	69.937	0.048	1
345	1	30	THR	CG2	C	21.630	0.059	1
346	1	30	THR	N	N	116.191	0.000	1
347	1	31	LYS	H	H	8.356	0.000	1
348	1	31	LYS	HA	H	4.257	0.003	1
349	1	31	LYS	HB2	H	1.731	0.000	2
350	1	31	LYS	HB3	H	1.677	0.000	2
351	1	31	LYS	HG2	H	1.351	0.004	2
352	1	31	LYS	HG3	H	1.351	0.004	2
353	1	31	LYS	HD2	H	1.625	0.005	2
354	1	31	LYS	HD3	H	1.625	0.005	2
355	1	31	LYS	HE2	H	2.940	0.000	2
356	1	31	LYS	HE3	H	2.940	0.000	2
357	1	31	LYS	C	C	175.788	0.000	1
358	1	31	LYS	CA	C	56.044	0.028	1
359	1	31	LYS	CB	C	33.221	0.045	1
360	1	31	LYS	CG	C	24.540	0.032	1
361	1	31	LYS	CD	C	29.098	0.039	1
362	1	31	LYS	CE	C	42.144	0.000	1
363	1	31	LYS	N	N	124.016	0.000	1
364	1	32	ASP	H	H	8.395	0.000	1
365	1	32	ASP	HA	H	4.766	0.004	1
366	1	32	ASP	HB2	H	2.692	0.004	2
367	1	32	ASP	HB3	H	2.439	0.004	2
368	1	32	ASP	C	C	174.619	0.000	1
369	1	32	ASP	CA	C	52.700	0.042	1
370	1	32	ASP	CB	C	40.732	0.021	1
371	1	32	ASP	N	N	124.054	0.000	1
372	1	33	PRO	HA	H	4.327	0.004	1
373	1	33	PRO	HB2	H	1.870	0.000	2
374	1	33	PRO	HB3	H	2.223	0.001	2
375	1	33	PRO	HG2	H	1.945	0.000	2
376	1	33	PRO	HG3	H	1.945	0.000	2
377	1	33	PRO	HD2	H	3.790	0.004	2
378	1	33	PRO	HD3	H	3.702	0.000	2
379	1	33	PRO	C	C	176.598	0.000	1
380	1	33	PRO	CA	C	63.397	0.019	1
381	1	33	PRO	CB	C	32.091	0.013	1
382	1	33	PRO	CG	C	27.134	0.000	1
383	1	33	PRO	CD	C	50.618	0.079	1
384	1	34	ASP	H	H	8.334	0.000	1
385	1	34	ASP	HA	H	4.509	0.001	1
386	1	34	ASP	HB2	H	2.660	0.000	2
387	1	34	ASP	HB3	H	2.513	0.000	2
388	1	34	ASP	C	C	176.068	0.000	1
389	1	34	ASP	CA	C	54.611	0.022	1
390	1	34	ASP	CB	C	41.012	0.018	1
391	1	34	ASP	N	N	119.588	0.000	1
392	1	35	LEU	H	H	7.887	0.000	1
393	1	35	LEU	HA	H	4.416	0.002	1
394	1	35	LEU	HB2	H	1.444	0.007	2
395	1	35	LEU	HB3	H	1.538	0.004	2
396	1	35	LEU	HG	H	1.532	0.002	1
397	1	35	LEU	HD11	H	0.799	0.002	1
398	1	35	LEU	HD12	H	0.799	0.002	1
399	1	35	LEU	HD13	H	0.799	0.002	1
400	1	35	LEU	HD21	H	0.750	0.001	1
401	1	35	LEU	HD22	H	0.750	0.001	1
402	1	35	LEU	HD23	H	0.750	0.001	1
403	1	35	LEU	C	C	176.494	0.000	1
404	1	35	LEU	CA	C	54.526	0.053	1
405	1	35	LEU	CB	C	42.930	0.048	1
406	1	35	LEU	CG	C	26.757	0.062	1
407	1	35	LEU	CD1	C	25.470	0.043	1
408	1	35	LEU	CD2	C	23.827	0.068	1
409	1	35	LEU	N	N	121.981	0.000	1
410	1	36	THR	H	H	7.832	0.000	1
411	1	36	THR	HA	H	4.719	0.004	1
412	1	36	THR	HB	H	4.618	0.002	1
413	1	36	THR	HG21	H	1.237	0.001	1
414	1	36	THR	HG22	H	1.237	0.001	1
415	1	36	THR	HG23	H	1.237	0.001	1
416	1	36	THR	C	C	173.490	0.000	1
417	1	36	THR	CA	C	58.879	0.068	1
418	1	36	THR	CB	C	69.019	0.030	1
419	1	36	THR	CG2	C	21.979	0.031	1
420	1	36	THR	N	N	112.702	0.000	1
421	1	37	PRO	HA	H	4.009	0.002	1
422	1	37	PRO	HB2	H	1.931	0.001	2
423	1	37	PRO	HB3	H	1.866	0.002	2
424	1	37	PRO	HG2	H	1.782	0.003	2
425	1	37	PRO	HG3	H	2.236	0.006	2
426	1	37	PRO	HD2	H	3.848	0.000	2
427	1	37	PRO	HD3	H	4.019	0.000	2
428	1	37	PRO	C	C	177.730	0.000	1
429	1	37	PRO	CA	C	66.881	0.088	1
430	1	37	PRO	CB	C	32.014	0.098	1
431	1	37	PRO	CG	C	28.304	0.045	1
432	1	37	PRO	CD	C	50.332	0.043	1
433	1	38	SER	H	H	8.918	0.002	1
434	1	38	SER	HA	H	3.913	0.010	1
435	1	38	SER	HB2	H	3.871	0.002	2
436	1	38	SER	HB3	H	3.871	0.002	2
437	1	38	SER	C	C	177.714	0.000	1
438	1	38	SER	CA	C	62.039	0.026	1
439	1	38	SER	CB	C	62.445	0.000	1
440	1	38	SER	N	N	111.466	0.022	1
441	1	39	GLY	H	H	8.029	0.000	1
442	1	39	GLY	HA2	H	3.984	0.001	2
443	1	39	GLY	HA3	H	3.824	0.008	2
444	1	39	GLY	C	C	176.764	0.000	1
445	1	39	GLY	CA	C	46.730	0.035	1
446	1	39	GLY	N	N	113.702	0.000	1
447	1	40	ILE	H	H	8.405	0.000	1
448	1	40	ILE	HA	H	3.522	0.006	1
449	1	40	ILE	HB	H	1.958	0.003	1
450	1	40	ILE	HG12	H	1.662	0.001	2
451	1	40	ILE	HG13	H	0.769	0.001	2
452	1	40	ILE	HG21	H	0.889	0.001	1
453	1	40	ILE	HG22	H	0.889	0.001	1
454	1	40	ILE	HG23	H	0.889	0.001	1
455	1	40	ILE	HD11	H	0.662	0.001	1
456	1	40	ILE	HD12	H	0.662	0.001	1
457	1	40	ILE	HD13	H	0.662	0.001	1
458	1	40	ILE	C	C	177.297	0.000	1
459	1	40	ILE	CA	C	65.629	0.110	1
460	1	40	ILE	CB	C	38.014	0.041	1
461	1	40	ILE	CG1	C	30.855	0.063	1
462	1	40	ILE	CG2	C	17.770	0.075	1
463	1	40	ILE	CD1	C	14.435	0.028	1
464	1	40	ILE	N	N	123.831	0.000	1
465	1	41	ILE	H	H	7.903	0.000	1
466	1	41	ILE	HA	H	3.650	0.002	1
467	1	41	ILE	HB	H	2.134	0.003	1
468	1	41	ILE	HG12	H	1.780	0.002	2
469	1	41	ILE	HG13	H	1.374	0.002	2
470	1	41	ILE	HG21	H	0.861	0.002	1
471	1	41	ILE	HG22	H	0.861	0.002	1
472	1	41	ILE	HG23	H	0.861	0.002	1
473	1	41	ILE	HD11	H	0.692	0.001	1
474	1	41	ILE	HD12	H	0.692	0.001	1
475	1	41	ILE	HD13	H	0.692	0.001	1
476	1	41	ILE	C	C	177.997	0.000	1
477	1	41	ILE	CA	C	61.916	0.047	1
478	1	41	ILE	CB	C	35.214	0.034	1
479	1	41	ILE	CG1	C	26.877	0.053	1
480	1	41	ILE	CG2	C	17.483	0.036	1
481	1	41	ILE	CD1	C	8.758	0.031	1
482	1	41	ILE	N	N	118.397	0.000	1
483	1	42	ALA	H	H	7.946	0.000	1
484	1	42	ALA	HA	H	4.026	0.001	1
485	1	42	ALA	HB1	H	1.483	0.002	1
486	1	42	ALA	HB2	H	1.483	0.002	1
487	1	42	ALA	HB3	H	1.483	0.002	1
488	1	42	ALA	C	C	181.177	0.000	1
489	1	42	ALA	CA	C	55.567	0.035	1
490	1	42	ALA	CB	C	17.802	0.030	1
491	1	42	ALA	N	N	121.190	0.000	1
492	1	43	LYS	H	H	7.816	0.000	1
493	1	43	LYS	HA	H	4.134	0.003	1
494	1	43	LYS	HB2	H	2.188	0.002	2
495	1	43	LYS	HB3	H	1.593	0.007	2
496	1	43	LYS	HG2	H	1.668	0.002	2
497	1	43	LYS	HG3	H	1.541	0.001	2
498	1	43	LYS	HD2	H	1.502	0.002	2
499	1	43	LYS	HD3	H	1.615	0.001	2
500	1	43	LYS	HE2	H	2.839	0.004	2
501	1	43	LYS	HE3	H	2.926	0.009	2
502	1	43	LYS	C	C	179.365	0.000	1
503	1	43	LYS	CA	C	59.797	0.037	1
504	1	43	LYS	CB	C	33.517	0.052	1
505	1	43	LYS	CG	C	25.988	0.079	1
506	1	43	LYS	CD	C	29.622	0.070	1
507	1	43	LYS	CE	C	42.088	0.051	1
508	1	43	LYS	N	N	119.063	0.000	1
509	1	44	VAL	H	H	8.354	0.000	1
510	1	44	VAL	HA	H	4.141	0.003	1
511	1	44	VAL	HB	H	2.103	0.002	1
512	1	44	VAL	HG11	H	0.822	0.002	1
513	1	44	VAL	HG12	H	0.822	0.002	1
514	1	44	VAL	HG13	H	0.822	0.002	1
515	1	44	VAL	HG21	H	0.772	0.001	1
516	1	44	VAL	HG22	H	0.772	0.001	1
517	1	44	VAL	HG23	H	0.772	0.001	1
518	1	44	VAL	C	C	181.053	0.000	1
519	1	44	VAL	CA	C	65.325	0.038	1
520	1	44	VAL	CB	C	31.754	0.109	1
521	1	44	VAL	CG1	C	21.425	0.037	1
522	1	44	VAL	CG2	C	23.546	0.056	1
523	1	44	VAL	N	N	121.884	0.000	1
524	1	45	LYS	H	H	8.666	0.000	1
525	1	45	LYS	HA	H	3.904	0.002	1
526	1	45	LYS	HB2	H	1.839	0.002	2
527	1	45	LYS	HB3	H	1.839	0.002	2
528	1	45	LYS	HG2	H	1.370	0.002	2
529	1	45	LYS	HG3	H	1.618	0.002	2
530	1	45	LYS	HD2	H	1.606	0.003	2
531	1	45	LYS	HD3	H	1.606	0.003	2
532	1	45	LYS	HE2	H	2.856	0.002	2
533	1	45	LYS	HE3	H	2.789	0.002	2
534	1	45	LYS	C	C	178.066	0.000	1
535	1	45	LYS	CA	C	59.943	0.072	1
536	1	45	LYS	CB	C	32.312	0.060	1
537	1	45	LYS	CG	C	26.020	0.076	1
538	1	45	LYS	CD	C	29.701	0.106	1
539	1	45	LYS	CE	C	41.784	0.044	1
540	1	45	LYS	N	N	121.350	0.000	1
541	1	46	ALA	H	H	7.623	0.000	1
542	1	46	ALA	HA	H	4.277	0.003	1
543	1	46	ALA	HB1	H	1.469	0.004	1
544	1	46	ALA	HB2	H	1.469	0.004	1
545	1	46	ALA	HB3	H	1.469	0.004	1
546	1	46	ALA	C	C	177.729	0.000	1
547	1	46	ALA	CA	C	52.724	0.006	1
548	1	46	ALA	CB	C	19.651	0.001	1
549	1	46	ALA	N	N	117.753	0.000	1
550	1	47	GLY	H	H	7.771	0.000	1
551	1	47	GLY	HA2	H	4.231	0.002	2
552	1	47	GLY	HA3	H	3.855	0.005	2
553	1	47	GLY	C	C	174.414	0.000	1
554	1	47	GLY	CA	C	45.007	0.037	1
555	1	47	GLY	N	N	105.308	0.000	1
556	1	48	ASP	H	H	8.075	0.000	1
557	1	48	ASP	HA	H	4.667	0.003	1
558	1	48	ASP	HB2	H	2.775	0.002	2
559	1	48	ASP	HB3	H	2.369	0.003	2
560	1	48	ASP	C	C	174.449	0.000	1
561	1	48	ASP	CA	C	55.109	0.062	1
562	1	48	ASP	CB	C	42.540	0.026	1
563	1	48	ASP	N	N	119.053	0.000	1
564	1	49	MET	H	H	7.079	0.000	1
565	1	49	MET	HA	H	4.540	0.004	1
566	1	49	MET	HB2	H	1.418	0.004	2
567	1	49	MET	HB3	H	1.941	0.004	2
568	1	49	MET	HG2	H	2.360	0.002	2
569	1	49	MET	HG3	H	2.717	0.002	2
570	1	49	MET	HE1	H	1.882	0.000	1
571	1	49	MET	HE2	H	1.882	0.000	1
572	1	49	MET	HE3	H	1.882	0.000	1
573	1	49	MET	C	C	174.582	0.000	1
574	1	49	MET	CA	C	54.484	0.036	1
575	1	49	MET	CB	C	38.118	0.065	1
576	1	49	MET	CG	C	30.984	0.073	1
577	1	49	MET	CE	C	16.551	0.000	1
578	1	49	MET	N	N	119.115	0.000	1
579	1	50	THR	H	H	8.687	0.000	1
580	1	50	THR	HA	H	4.377	0.002	1
581	1	50	THR	HB	H	4.792	0.010	1
582	1	50	THR	HG21	H	1.322	0.002	1
583	1	50	THR	HG22	H	1.322	0.002	1
584	1	50	THR	HG23	H	1.322	0.002	1
585	1	50	THR	C	C	175.660	0.000	1
586	1	50	THR	CA	C	61.053	0.061	1
587	1	50	THR	CB	C	70.860	0.040	1
588	1	50	THR	CG2	C	21.944	0.069	1
589	1	50	THR	N	N	116.287	0.007	1
590	1	51	GLN	H	H	9.199	0.000	1
591	1	51	GLN	HA	H	3.766	0.002	1
592	1	51	GLN	HB2	H	2.104	0.005	2
593	1	51	GLN	HB3	H	2.031	0.003	2
594	1	51	GLN	HG2	H	2.476	0.001	2
595	1	51	GLN	HG3	H	2.220	0.003	2
596	1	51	GLN	HE21	H	6.887	0.000	2
597	1	51	GLN	HE22	H	7.459	0.000	2
598	1	51	GLN	C	C	177.597	0.000	1
599	1	51	GLN	CA	C	60.037	0.015	1
600	1	51	GLN	CB	C	28.043	0.070	1
601	1	51	GLN	CG	C	34.340	0.048	1
602	1	51	GLN	N	N	120.301	0.000	1
603	1	51	GLN	NE2	N	110.809	0.000	1
604	1	52	GLU	H	H	8.747	0.000	1
605	1	52	GLU	HA	H	3.937	0.002	1
606	1	52	GLU	HB2	H	2.061	0.003	2
607	1	52	GLU	HB3	H	1.918	0.003	2
608	1	52	GLU	HG2	H	2.389	0.002	2
609	1	52	GLU	HG3	H	2.247	0.003	2
610	1	52	GLU	C	C	179.262	0.000	1
611	1	52	GLU	CA	C	60.499	0.043	1
612	1	52	GLU	CB	C	28.882	0.072	1
613	1	52	GLU	CG	C	36.877	0.110	1
614	1	52	GLU	N	N	118.139	0.000	1
615	1	53	THR	H	H	7.830	0.000	1
616	1	53	THR	HA	H	3.863	0.003	1
617	1	53	THR	HB	H	4.014	0.002	1
618	1	53	THR	HG21	H	1.256	0.001	1
619	1	53	THR	HG22	H	1.256	0.001	1
620	1	53	THR	HG23	H	1.256	0.001	1
621	1	53	THR	C	C	175.649	0.000	1
622	1	53	THR	CA	C	66.444	0.064	1
623	1	53	THR	CB	C	68.595	0.057	1
624	1	53	THR	CG2	C	21.527	0.090	1
625	1	53	THR	N	N	119.231	0.000	1
626	1	54	ALA	H	H	7.969	0.000	1
627	1	54	ALA	HA	H	3.854	0.002	1
628	1	54	ALA	HB1	H	1.152	0.002	1
629	1	54	ALA	HB2	H	1.152	0.002	1
630	1	54	ALA	HB3	H	1.152	0.002	1
631	1	54	ALA	C	C	178.686	0.000	1
632	1	54	ALA	CA	C	55.430	0.029	1
633	1	54	ALA	CB	C	20.209	0.018	1
634	1	54	ALA	N	N	122.535	0.000	1
635	1	55	ARG	H	H	8.365	0.000	1
636	1	55	ARG	HA	H	3.576	0.003	1
637	1	55	ARG	HB2	H	1.805	0.001	2
638	1	55	ARG	HB3	H	1.805	0.001	2
639	1	55	ARG	HG2	H	1.500	0.003	2
640	1	55	ARG	HG3	H	1.500	0.003	2
641	1	55	ARG	HD2	H	3.250	0.001	2
642	1	55	ARG	HD3	H	3.094	0.003	2
643	1	55	ARG	HE	H	7.480	0.000	1
644	1	55	ARG	HH11	H	6.666	0.000	2
645	1	55	ARG	HH12	H	6.666	0.000	2
646	1	55	ARG	HH21	H	7.009	0.000	2
647	1	55	ARG	HH22	H	7.009	0.000	2
648	1	55	ARG	C	C	177.365	0.000	1
649	1	55	ARG	CA	C	60.367	0.055	1
650	1	55	ARG	CB	C	29.950	0.097	1
651	1	55	ARG	CG	C	28.222	0.132	1
652	1	55	ARG	CD	C	42.845	0.051	1
653	1	55	ARG	CZ	C	159.765	0.000	1
654	1	55	ARG	N	N	116.995	0.000	1
655	1	55	ARG	NE	N	83.844	0.000	1
656	1	56	GLU	H	H	7.338	0.000	1
657	1	56	GLU	HA	H	3.894	0.001	1
658	1	56	GLU	HB2	H	2.114	0.003	2
659	1	56	GLU	HB3	H	2.114	0.003	2
660	1	56	GLU	HG2	H	2.382	0.003	2
661	1	56	GLU	HG3	H	2.211	0.004	2
662	1	56	GLU	C	C	180.111	0.000	1
663	1	56	GLU	CA	C	59.609	0.056	1
664	1	56	GLU	CB	C	29.556	0.073	1
665	1	56	GLU	CG	C	36.131	0.079	1
666	1	56	GLU	N	N	116.620	0.000	1
667	1	57	LEU	H	H	7.944	0.000	1
668	1	57	LEU	HA	H	4.006	0.003	1
669	1	57	LEU	HB2	H	1.904	0.005	2
670	1	57	LEU	HB3	H	1.266	0.004	2
671	1	57	LEU	HG	H	1.844	0.004	1
672	1	57	LEU	HD11	H	0.792	0.002	1
673	1	57	LEU	HD12	H	0.792	0.002	1
674	1	57	LEU	HD13	H	0.792	0.002	1
675	1	57	LEU	HD21	H	0.789	0.003	1
676	1	57	LEU	HD22	H	0.789	0.003	1
677	1	57	LEU	HD23	H	0.789	0.003	1
678	1	57	LEU	C	C	180.119	0.000	1
679	1	57	LEU	CA	C	57.779	0.036	1
680	1	57	LEU	CB	C	42.699	0.065	1
681	1	57	LEU	CG	C	26.642	0.093	1
682	1	57	LEU	CD1	C	26.100	0.076	1
683	1	57	LEU	CD2	C	22.373	0.106	1
684	1	57	LEU	N	N	118.998	0.000	1
685	1	58	LEU	H	H	8.457	0.000	1
686	1	58	LEU	HA	H	4.026	0.006	1
687	1	58	LEU	HB2	H	1.996	0.008	2
688	1	58	LEU	HB3	H	1.220	0.003	2
689	1	58	LEU	HG	H	1.933	0.003	1
690	1	58	LEU	HD11	H	0.692	0.002	1
691	1	58	LEU	HD12	H	0.692	0.002	1
692	1	58	LEU	HD13	H	0.692	0.002	1
693	1	58	LEU	HD21	H	0.965	0.002	1
694	1	58	LEU	HD22	H	0.965	0.002	1
695	1	58	LEU	HD23	H	0.965	0.002	1
696	1	58	LEU	C	C	180.134	0.000	1
697	1	58	LEU	CA	C	57.744	0.039	1
698	1	58	LEU	CB	C	42.214	0.046	1
699	1	58	LEU	CG	C	27.654	0.149	1
700	1	58	LEU	CD1	C	26.239	0.076	1
701	1	58	LEU	CD2	C	23.856	0.053	1
702	1	58	LEU	N	N	119.162	0.000	1
703	1	59	LEU	H	H	8.552	0.000	1
704	1	59	LEU	HA	H	3.886	0.003	1
705	1	59	LEU	HB2	H	1.849	0.005	2
706	1	59	LEU	HB3	H	1.380	0.001	2
707	1	59	LEU	HG	H	1.826	0.004	1
708	1	59	LEU	HD11	H	0.805	0.002	1
709	1	59	LEU	HD12	H	0.805	0.002	1
710	1	59	LEU	HD13	H	0.805	0.002	1
711	1	59	LEU	HD21	H	0.819	0.002	1
712	1	59	LEU	HD22	H	0.819	0.002	1
713	1	59	LEU	HD23	H	0.819	0.002	1
714	1	59	LEU	C	C	179.514	0.000	1
715	1	59	LEU	CA	C	57.833	0.034	1
716	1	59	LEU	CB	C	41.831	0.038	1
717	1	59	LEU	CG	C	26.896	0.102	1
718	1	59	LEU	CD1	C	25.819	0.073	1
719	1	59	LEU	CD2	C	22.971	0.053	1
720	1	59	LEU	N	N	118.736	0.021	1
721	1	60	ALA	H	H	7.148	0.000	1
722	1	60	ALA	HA	H	4.317	0.003	1
723	1	60	ALA	HB1	H	1.492	0.002	1
724	1	60	ALA	HB2	H	1.492	0.002	1
725	1	60	ALA	HB3	H	1.492	0.002	1
726	1	60	ALA	C	C	177.988	0.000	1
727	1	60	ALA	CA	C	53.108	0.038	1
728	1	60	ALA	CB	C	18.580	0.038	1
729	1	60	ALA	N	N	118.615	0.000	1
730	1	61	MET	H	H	7.466	0.000	1
731	1	61	MET	HA	H	4.402	0.002	1
732	1	61	MET	HB2	H	2.081	0.003	2
733	1	61	MET	HB3	H	2.216	0.005	2
734	1	61	MET	HG2	H	2.618	0.003	2
735	1	61	MET	HG3	H	2.792	0.003	2
736	1	61	MET	HE1	H	1.908	0.000	1
737	1	61	MET	HE2	H	1.908	0.000	1
738	1	61	MET	HE3	H	1.908	0.000	1
739	1	61	MET	C	C	175.298	0.000	1
740	1	61	MET	CA	C	56.246	0.026	1
741	1	61	MET	CB	C	33.895	0.078	1
742	1	61	MET	CG	C	32.306	0.084	1
743	1	61	MET	CE	C	17.391	0.000	1
744	1	61	MET	N	N	117.163	0.000	1
745	1	62	ARG	H	H	7.146	0.000	1
746	1	62	ARG	HA	H	3.987	0.003	1
747	1	62	ARG	HB2	H	1.799	0.003	2
748	1	62	ARG	HB3	H	1.799	0.003	2
749	1	62	ARG	HG2	H	1.575	0.001	2
750	1	62	ARG	HG3	H	1.747	0.006	2
751	1	62	ARG	HD2	H	3.116	0.006	2
752	1	62	ARG	HD3	H	3.116	0.006	2
753	1	62	ARG	HE	H	7.757	0.000	1
754	1	62	ARG	HH11	H	6.567	0.000	2
755	1	62	ARG	HH12	H	6.567	0.000	2
756	1	62	ARG	C	C	180.892	0.000	1
757	1	62	ARG	CA	C	58.725	0.049	1
758	1	62	ARG	CB	C	31.206	0.076	1
759	1	62	ARG	CG	C	27.296	0.078	1
760	1	62	ARG	CD	C	43.984	0.040	1
761	1	62	ARG	CZ	C	159.723	0.000	1
762	1	62	ARG	N	N	125.340	0.000	1
763	1	62	ARG	NE	N	84.983	0.000	1
764	2	1	GLY	HA2	H	3.941	0.000	2
765	2	1	GLY	HA3	H	3.941	0.000	2
766	2	1	GLY	CA	C	43.321	0.000	1
767	2	2	PRO	HA	H	4.419	0.001	1
768	2	2	PRO	HB2	H	1.933	0.004	2
769	2	2	PRO	HB3	H	2.270	0.004	2
770	2	2	PRO	HG2	H	1.986	0.001	2
771	2	2	PRO	HG3	H	1.986	0.001	2
772	2	2	PRO	HD2	H	3.553	0.004	2
773	2	2	PRO	HD3	H	3.536	0.001	2
774	2	2	PRO	C	C	177.456	0.000	1
775	2	2	PRO	CA	C	63.442	0.038	1
776	2	2	PRO	CB	C	32.158	0.011	1
777	2	2	PRO	CG	C	27.061	0.039	1
778	2	2	PRO	CD	C	49.636	0.025	1
779	2	3	GLY	H	H	8.596	0.000	1
780	2	3	GLY	HA2	H	3.912	0.001	2
781	2	3	GLY	HA3	H	3.912	0.001	2
782	2	3	GLY	C	C	174.201	0.000	1
783	2	3	GLY	CA	C	45.291	0.025	1
784	2	3	GLY	N	N	109.692	0.007	1
785	2	4	SER	H	H	8.094	0.001	1
786	2	4	SER	HA	H	4.365	0.002	1
787	2	4	SER	HB2	H	3.750	0.000	2
788	2	4	SER	HB3	H	3.750	0.000	2
789	2	4	SER	C	C	174.254	0.000	1
790	2	4	SER	CA	C	58.372	0.021	1
791	2	4	SER	CB	C	63.716	0.050	1
792	2	4	SER	N	N	115.609	0.005	1
793	2	5	TYR	H	H	8.195	0.002	1
794	2	5	TYR	HA	H	4.518	0.003	1
795	2	5	TYR	HB2	H	2.932	0.001	2
796	2	5	TYR	HB3	H	2.997	0.002	2
797	2	5	TYR	HD1	H	7.047	0.008	1
798	2	5	TYR	HD2	H	7.047	0.008	1
799	2	5	TYR	HE1	H	6.761	0.004	1
800	2	5	TYR	HE2	H	6.761	0.004	1
801	2	5	TYR	C	C	175.643	0.000	1
802	2	5	TYR	CA	C	58.025	0.035	1
803	2	5	TYR	CB	C	38.534	0.031	1
804	2	5	TYR	CD1	C	133.237	0.000	1
805	2	5	TYR	CE1	C	118.199	0.030	1
806	2	5	TYR	N	N	121.986	0.003	1
807	2	6	MET	H	H	8.144	0.000	1
808	2	6	MET	HA	H	4.397	0.002	1
809	2	6	MET	HB2	H	1.859	0.003	2
810	2	6	MET	HB3	H	1.945	0.003	2
811	2	6	MET	HG2	H	2.338	0.006	2
812	2	6	MET	HG3	H	2.393	0.002	2
813	2	6	MET	HE1	H	2.000	0.000	1
814	2	6	MET	HE2	H	2.000	0.000	1
815	2	6	MET	HE3	H	2.000	0.000	1
816	2	6	MET	C	C	175.974	0.000	1
817	2	6	MET	CA	C	55.391	0.023	1
818	2	6	MET	CB	C	32.873	0.031	1
819	2	6	MET	CG	C	31.939	0.027	1
820	2	6	MET	CE	C	16.874	0.000	1
821	2	6	MET	N	N	121.627	0.006	1
822	2	7	THR	H	H	8.016	0.000	1
823	2	7	THR	HA	H	4.169	0.002	1
824	2	7	THR	HB	H	4.038	0.001	1
825	2	7	THR	HG21	H	1.048	0.000	1
826	2	7	THR	HG22	H	1.048	0.000	1
827	2	7	THR	HG23	H	1.048	0.000	1
828	2	7	THR	C	C	174.132	0.000	1
829	2	7	THR	CA	C	61.984	0.017	1
830	2	7	THR	CB	C	69.746	0.036	1
831	2	7	THR	CG2	C	21.583	0.016	1
832	2	7	THR	N	N	114.798	0.002	1
833	2	8	HIS	H	H	8.297	0.000	1
834	2	8	HIS	HA	H	4.596	0.002	1
835	2	8	HIS	HB2	H	3.015	0.003	2
836	2	8	HIS	HB3	H	3.095	0.006	2
837	2	8	HIS	HD2	H	7.030	0.000	1
838	2	8	HIS	HE1	H	8.202	0.009	1
839	2	8	HIS	C	C	174.352	0.000	1
840	2	8	HIS	CA	C	55.655	0.048	1
841	2	8	HIS	CB	C	29.590	0.072	1
842	2	8	HIS	CD2	C	119.856	0.031	1
843	2	8	HIS	CE1	C	137.045	0.035	1
844	2	8	HIS	N	N	120.707	0.003	1
845	2	8	HIS	ND1	N	194.365	0.004	1
846	2	8	HIS	NE2	N	176.086	0.004	1
847	2	9	PHE	H	H	8.227	0.000	1
848	2	9	PHE	HA	H	4.496	0.004	1
849	2	9	PHE	HB2	H	2.925	0.000	2
850	2	9	PHE	HB3	H	3.031	0.003	2
851	2	9	PHE	HD1	H	7.162	0.000	1
852	2	9	PHE	HD2	H	7.162	0.000	1
853	2	9	PHE	HE1	H	7.274	0.002	1
854	2	9	PHE	HE2	H	7.274	0.002	1
855	2	9	PHE	HZ	H	7.233	0.000	1
856	2	9	PHE	C	C	175.563	0.000	1
857	2	9	PHE	CA	C	58.005	0.031	1
858	2	9	PHE	CB	C	39.614	0.028	1
859	2	9	PHE	CD1	C	131.512	0.059	1
860	2	9	PHE	CE1	C	131.732	0.065	1
861	2	9	PHE	CZ	C	129.835	0.000	1
862	2	9	PHE	N	N	121.988	0.010	1
863	2	10	GLU	H	H	8.390	0.000	1
864	2	10	GLU	HA	H	4.136	0.001	1
865	2	10	GLU	HB2	H	1.798	0.001	2
866	2	10	GLU	HB3	H	1.891	0.001	2
867	2	10	GLU	HG2	H	2.125	0.001	2
868	2	10	GLU	HG3	H	2.125	0.001	2
869	2	10	GLU	C	C	175.564	0.000	1
870	2	10	GLU	CA	C	56.402	0.025	1
871	2	10	GLU	CB	C	30.315	0.037	1
872	2	10	GLU	CG	C	36.130	0.015	1
873	2	10	GLU	N	N	122.268	0.005	1
874	2	11	ASP	H	H	8.174	0.000	1
875	2	11	ASP	HA	H	4.441	0.002	1
876	2	11	ASP	HB2	H	2.557	0.005	2
877	2	11	ASP	HB3	H	2.609	0.004	2
878	2	11	ASP	C	C	176.121	0.000	1
879	2	11	ASP	CA	C	54.153	0.043	1
880	2	11	ASP	CB	C	41.183	0.028	1
881	2	11	ASP	N	N	121.254	0.002	1
882	2	12	HIS	H	H	8.361	0.000	1
883	2	12	HIS	HA	H	4.598	0.002	1
884	2	12	HIS	HB2	H	3.076	0.003	2
885	2	12	HIS	HB3	H	3.211	0.004	2
886	2	12	HIS	HD2	H	7.098	0.000	1
887	2	12	HIS	HE1	H	8.242	0.009	1
888	2	12	HIS	C	C	174.719	0.000	1
889	2	12	HIS	CA	C	55.644	0.040	1
890	2	12	HIS	CB	C	29.130	0.063	1
891	2	12	HIS	CD2	C	119.864	0.002	1
892	2	12	HIS	CE1	C	137.031	0.037	1
893	2	12	HIS	N	N	119.601	0.011	1
894	2	12	HIS	ND1	N	193.005	0.001	1
895	2	12	HIS	NE2	N	176.208	0.003	1
896	2	13	ARG	H	H	8.246	0.000	1
897	2	13	ARG	HA	H	4.260	0.002	1
898	2	13	ARG	HB2	H	1.723	0.005	2
899	2	13	ARG	HB3	H	1.723	0.005	2
900	2	13	ARG	HG2	H	1.528	0.004	2
901	2	13	ARG	HG3	H	1.528	0.004	2
902	2	13	ARG	HD2	H	3.107	0.007	2
903	2	13	ARG	HD3	H	3.107	0.007	2
904	2	13	ARG	HE	H	7.431	0.000	1
905	2	13	ARG	C	C	176.407	0.000	1
906	2	13	ARG	CA	C	56.332	0.032	1
907	2	13	ARG	CB	C	30.697	0.028	1
908	2	13	ARG	CG	C	26.943	0.050	1
909	2	13	ARG	CD	C	43.283	0.023	1
910	2	13	ARG	N	N	122.040	0.013	1
911	2	13	ARG	NE	N	84.729	0.000	1
912	2	14	VAL	H	H	8.227	0.000	1
913	2	14	VAL	HA	H	4.063	0.001	1
914	2	14	VAL	HB	H	2.028	0.001	1
915	2	14	VAL	HG11	H	0.889	0.002	2
916	2	14	VAL	HG12	H	0.889	0.002	2
917	2	14	VAL	HG13	H	0.889	0.002	2
918	2	14	VAL	HG21	H	0.901	0.002	2
919	2	14	VAL	HG22	H	0.901	0.002	2
920	2	14	VAL	HG23	H	0.901	0.002	2
921	2	14	VAL	C	C	176.733	0.000	1
922	2	14	VAL	CA	C	62.492	0.017	1
923	2	14	VAL	CB	C	32.724	0.036	1
924	2	14	VAL	CG1	C	21.105	0.043	1
925	2	14	VAL	CG2	C	20.652	0.028	1
926	2	14	VAL	N	N	121.262	0.013	1
927	2	15	GLY	H	H	8.540	0.001	1
928	2	15	GLY	HA2	H	3.945	0.008	2
929	2	15	GLY	HA3	H	3.945	0.008	2
930	2	15	GLY	C	C	174.477	0.000	1
931	2	15	GLY	CA	C	45.377	0.052	1
932	2	15	GLY	N	N	112.780	0.003	1
933	2	16	SER	H	H	8.254	0.000	1
934	2	16	SER	HA	H	4.362	0.002	1
935	2	16	SER	HB2	H	3.793	0.003	2
936	2	16	SER	HB3	H	3.865	0.000	2
937	2	16	SER	C	C	174.527	0.000	1
938	2	16	SER	CA	C	58.757	0.056	1
939	2	16	SER	CB	C	63.757	0.028	1
940	2	16	SER	N	N	115.796	0.008	1
941	2	17	ASP	H	H	8.423	0.000	1
942	2	17	ASP	HA	H	4.530	0.005	1
943	2	17	ASP	HB2	H	2.630	0.001	2
944	2	17	ASP	HB3	H	2.630	0.001	2
945	2	17	ASP	C	C	176.294	0.000	1
946	2	17	ASP	CA	C	54.495	0.053	1
947	2	17	ASP	CB	C	40.898	0.083	1
948	2	17	ASP	N	N	121.986	0.006	1
949	2	18	ARG	H	H	8.097	0.000	1
950	2	18	ARG	HA	H	4.215	0.006	1
951	2	18	ARG	HB2	H	1.703	0.002	2
952	2	18	ARG	HB3	H	1.800	0.002	2
953	2	18	ARG	HG2	H	1.550	0.001	2
954	2	18	ARG	HG3	H	1.550	0.001	2
955	2	18	ARG	HD2	H	3.127	0.002	2
956	2	18	ARG	HD3	H	3.127	0.002	2
957	2	18	ARG	HE	H	7.261	0.000	1
958	2	18	ARG	C	C	176.251	0.000	1
959	2	18	ARG	CA	C	56.281	0.024	1
960	2	18	ARG	CB	C	30.542	0.028	1
961	2	18	ARG	CG	C	26.977	0.014	1
962	2	18	ARG	CD	C	43.234	0.006	1
963	2	18	ARG	N	N	120.767	0.010	1
964	2	18	ARG	NE	N	84.585	0.000	1
965	2	19	LEU	H	H	8.174	0.000	1
966	2	19	LEU	HA	H	4.261	0.001	1
967	2	19	LEU	HB2	H	1.521	0.003	2
968	2	19	LEU	HB3	H	1.599	0.002	2
969	2	19	LEU	HG	H	1.567	0.002	1
970	2	19	LEU	HD11	H	0.864	0.000	1
971	2	19	LEU	HD12	H	0.864	0.000	1
972	2	19	LEU	HD13	H	0.864	0.000	1
973	2	19	LEU	HD21	H	0.803	0.001	1
974	2	19	LEU	HD22	H	0.803	0.001	1
975	2	19	LEU	HD23	H	0.803	0.001	1
976	2	19	LEU	C	C	177.177	0.000	1
977	2	19	LEU	CA	C	55.129	0.023	1
978	2	19	LEU	CB	C	42.130	0.033	1
979	2	19	LEU	CG	C	26.998	0.047	1
980	2	19	LEU	CD1	C	24.907	0.036	1
981	2	19	LEU	CD2	C	23.422	0.023	1
982	2	19	LEU	N	N	122.634	0.005	1
983	2	20	ALA	H	H	8.144	0.000	1
984	2	20	ALA	HA	H	4.220	0.003	1
985	2	20	ALA	HB1	H	1.325	0.001	1
986	2	20	ALA	HB2	H	1.325	0.001	1
987	2	20	ALA	HB3	H	1.325	0.001	1
988	2	20	ALA	C	C	177.584	0.000	1
989	2	20	ALA	CA	C	52.492	0.022	1
990	2	20	ALA	CB	C	19.168	0.021	1
991	2	20	ALA	N	N	124.590	0.007	1
992	2	21	ALA	H	H	8.220	0.000	1
993	2	21	ALA	HA	H	4.240	0.003	1
994	2	21	ALA	HB1	H	1.327	0.004	1
995	2	21	ALA	HB2	H	1.327	0.004	1
996	2	21	ALA	HB3	H	1.327	0.004	1
997	2	21	ALA	C	C	177.524	0.000	1
998	2	21	ALA	CA	C	52.501	0.039	1
999	2	21	ALA	CB	C	19.143	0.031	1
1000	2	21	ALA	N	N	123.223	0.014	1
1001	2	22	ASP	H	H	8.194	0.000	1
1002	2	22	ASP	HA	H	4.521	0.004	1
1003	2	22	ASP	HB2	H	2.624	0.002	2
1004	2	22	ASP	HB3	H	2.624	0.002	2
1005	2	22	ASP	C	C	176.752	0.000	1
1006	2	22	ASP	CA	C	54.512	0.046	1
1007	2	22	ASP	CB	C	41.070	0.048	1
1008	2	22	ASP	N	N	119.150	0.006	1
1009	2	23	GLY	H	H	8.184	0.000	1
1010	2	23	GLY	HA2	H	3.897	0.003	2
1011	2	23	GLY	HA3	H	3.897	0.003	2
1012	2	23	GLY	C	C	174.006	0.000	1
1013	2	23	GLY	CA	C	45.260	0.006	1
1014	2	23	GLY	N	N	108.872	0.002	1
1015	2	24	GLU	H	H	8.113	0.000	1
1016	2	24	GLU	HA	H	4.343	0.003	1
1017	2	24	GLU	HB2	H	1.994	0.002	2
1018	2	24	GLU	HB3	H	1.889	0.003	2
1019	2	24	GLU	HG2	H	2.200	0.003	2
1020	2	24	GLU	HG3	H	2.307	0.002	2
1021	2	24	GLU	C	C	176.376	0.000	1
1022	2	24	GLU	CA	C	55.920	0.037	1
1023	2	24	GLU	CB	C	30.396	0.042	1
1024	2	24	GLU	CG	C	36.013	0.037	1
1025	2	24	GLU	N	N	120.781	0.019	1
1026	2	25	ILE	H	H	7.789	0.000	1
1027	2	25	ILE	HA	H	4.483	0.002	1
1028	2	25	ILE	HB	H	1.896	0.001	1
1029	2	25	ILE	HG12	H	1.089	0.003	2
1030	2	25	ILE	HG13	H	1.368	0.002	2
1031	2	25	ILE	HG21	H	0.834	0.001	1
1032	2	25	ILE	HG22	H	0.834	0.001	1
1033	2	25	ILE	HG23	H	0.834	0.001	1
1034	2	25	ILE	HD11	H	0.678	0.001	1
1035	2	25	ILE	HD12	H	0.678	0.001	1
1036	2	25	ILE	HD13	H	0.678	0.001	1
1037	2	25	ILE	C	C	175.906	0.000	1
1038	2	25	ILE	CA	C	60.696	0.036	1
1039	2	25	ILE	CB	C	40.087	0.026	1
1040	2	25	ILE	CG1	C	25.731	0.037	1
1041	2	25	ILE	CG2	C	17.389	0.025	1
1042	2	25	ILE	CD1	C	14.014	0.030	1
1043	2	25	ILE	N	N	118.860	0.008	1
1044	2	26	SER	H	H	8.944	0.000	1
1045	2	26	SER	HA	H	4.596	0.003	1
1046	2	26	SER	HB2	H	4.030	0.002	2
1047	2	26	SER	HB3	H	4.456	0.002	2
1048	2	26	SER	C	C	175.253	0.000	1
1049	2	26	SER	CA	C	56.846	0.070	1
1050	2	26	SER	CB	C	65.958	0.020	1
1051	2	26	SER	N	N	119.822	0.016	1
1052	2	27	ALA	H	H	9.240	0.001	1
1053	2	27	ALA	HA	H	3.943	0.005	1
1054	2	27	ALA	HB1	H	1.414	0.001	1
1055	2	27	ALA	HB2	H	1.414	0.001	1
1056	2	27	ALA	HB3	H	1.414	0.001	1
1057	2	27	ALA	C	C	179.030	0.000	1
1058	2	27	ALA	CA	C	56.055	0.091	1
1059	2	27	ALA	CB	C	18.038	0.042	1
1060	2	27	ALA	N	N	123.325	0.039	1
1061	2	28	ASP	H	H	8.351	0.000	1
1062	2	28	ASP	HA	H	4.397	0.007	1
1063	2	28	ASP	HB2	H	2.506	0.002	2
1064	2	28	ASP	HB3	H	2.550	0.002	2
1065	2	28	ASP	C	C	179.340	0.000	1
1066	2	28	ASP	CA	C	57.755	0.038	1
1067	2	28	ASP	CB	C	40.927	0.036	1
1068	2	28	ASP	N	N	115.594	0.018	1
1069	2	29	GLU	H	H	7.947	0.000	1
1070	2	29	GLU	HA	H	3.968	0.002	1
1071	2	29	GLU	HB2	H	1.898	0.001	2
1072	2	29	GLU	HB3	H	2.238	0.003	2
1073	2	29	GLU	HG2	H	2.222	0.003	2
1074	2	29	GLU	HG3	H	2.274	0.005	2
1075	2	29	GLU	C	C	179.531	0.000	1
1076	2	29	GLU	CA	C	59.119	0.014	1
1077	2	29	GLU	CB	C	29.724	0.044	1
1078	2	29	GLU	CG	C	37.034	0.027	1
1079	2	29	GLU	N	N	121.971	0.005	1
1080	2	30	ALA	H	H	8.477	0.000	1
1081	2	30	ALA	HA	H	3.990	0.003	1
1082	2	30	ALA	HB1	H	1.428	0.001	1
1083	2	30	ALA	HB2	H	1.428	0.001	1
1084	2	30	ALA	HB3	H	1.428	0.001	1
1085	2	30	ALA	C	C	179.118	0.000	1
1086	2	30	ALA	CA	C	55.070	0.020	1
1087	2	30	ALA	CB	C	19.702	0.042	1
1088	2	30	ALA	N	N	122.982	0.024	1
1089	2	31	LEU	H	H	8.457	0.000	1
1090	2	31	LEU	HA	H	3.804	0.002	1
1091	2	31	LEU	HB2	H	1.501	0.003	2
1092	2	31	LEU	HB3	H	1.962	0.002	2
1093	2	31	LEU	HG	H	1.678	0.002	1
1094	2	31	LEU	HD11	H	0.793	0.001	1
1095	2	31	LEU	HD12	H	0.793	0.001	1
1096	2	31	LEU	HD13	H	0.793	0.001	1
1097	2	31	LEU	HD21	H	0.918	0.001	1
1098	2	31	LEU	HD22	H	0.918	0.001	1
1099	2	31	LEU	HD23	H	0.918	0.001	1
1100	2	31	LEU	C	C	179.284	0.000	1
1101	2	31	LEU	CA	C	58.627	0.020	1
1102	2	31	LEU	CB	C	41.594	0.040	1
1103	2	31	LEU	CG	C	27.785	0.034	1
1104	2	31	LEU	CD1	C	25.277	0.075	1
1105	2	31	LEU	CD2	C	24.889	0.023	1
1106	2	31	LEU	N	N	119.504	0.025	1
1107	2	32	SER	H	H	7.626	0.000	1
1108	2	32	SER	HA	H	4.274	0.002	1
1109	2	32	SER	HB2	H	3.960	0.001	2
1110	2	32	SER	HB3	H	3.960	0.001	2
1111	2	32	SER	C	C	177.149	0.000	1
1112	2	32	SER	CA	C	61.399	0.083	1
1113	2	32	SER	CB	C	62.818	0.019	1
1114	2	32	SER	N	N	114.438	0.013	1
1115	2	33	MET	H	H	7.949	0.000	1
1116	2	33	MET	HA	H	4.114	0.002	1
1117	2	33	MET	HB2	H	2.006	0.003	2
1118	2	33	MET	HB3	H	2.235	0.003	2
1119	2	33	MET	HG2	H	2.725	0.001	2
1120	2	33	MET	HG3	H	2.484	0.002	2
1121	2	33	MET	HE1	H	2.006	0.000	1
1122	2	33	MET	HE2	H	2.006	0.000	1
1123	2	33	MET	HE3	H	2.006	0.000	1
1124	2	33	MET	C	C	178.570	0.000	1
1125	2	33	MET	CA	C	58.679	0.030	1
1126	2	33	MET	CB	C	33.014	0.068	1
1127	2	33	MET	CG	C	32.374	0.039	1
1128	2	33	MET	CE	C	17.405	0.000	1
1129	2	33	MET	N	N	121.637	0.004	1
1130	2	34	LEU	H	H	8.007	0.000	1
1131	2	34	LEU	HA	H	3.929	0.002	1
1132	2	34	LEU	HB2	H	1.678	0.002	2
1133	2	34	LEU	HB3	H	1.753	0.001	2
1134	2	34	LEU	HG	H	1.803	0.002	1
1135	2	34	LEU	HD11	H	0.821	0.001	1
1136	2	34	LEU	HD12	H	0.821	0.001	1
1137	2	34	LEU	HD13	H	0.821	0.001	1
1138	2	34	LEU	HD21	H	0.770	0.001	1
1139	2	34	LEU	HD22	H	0.770	0.001	1
1140	2	34	LEU	HD23	H	0.770	0.001	1
1141	2	34	LEU	C	C	178.888	0.000	1
1142	2	34	LEU	CA	C	57.431	0.023	1
1143	2	34	LEU	CB	C	41.661	0.031	1
1144	2	34	LEU	CG	C	26.244	0.089	1
1145	2	34	LEU	CD1	C	26.153	0.019	1
1146	2	34	LEU	CD2	C	24.420	0.053	1
1147	2	34	LEU	N	N	119.614	0.002	1
1148	2	35	ASP	H	H	7.912	0.000	1
1149	2	35	ASP	HA	H	4.351	0.001	1
1150	2	35	ASP	HB2	H	2.664	0.001	2
1151	2	35	ASP	HB3	H	2.709	0.002	2
1152	2	35	ASP	C	C	177.324	0.000	1
1153	2	35	ASP	CA	C	56.617	0.055	1
1154	2	35	ASP	CB	C	40.294	0.031	1
1155	2	35	ASP	N	N	118.503	0.012	1
1156	2	36	ALA	H	H	7.548	0.000	1
1157	2	36	ALA	HA	H	4.274	0.002	1
1158	2	36	ALA	HB1	H	1.423	0.001	1
1159	2	36	ALA	HB2	H	1.423	0.001	1
1160	2	36	ALA	HB3	H	1.423	0.001	1
1161	2	36	ALA	C	C	178.980	0.000	1
1162	2	36	ALA	CA	C	53.130	0.034	1
1163	2	36	ALA	CB	C	18.850	0.042	1
1164	2	36	ALA	N	N	121.208	0.009	1
1165	2	37	ILE	H	H	7.672	0.001	1
1166	2	37	ILE	HA	H	3.928	0.001	1
1167	2	37	ILE	HB	H	1.873	0.004	1
1168	2	37	ILE	HG12	H	1.122	0.002	2
1169	2	37	ILE	HG13	H	1.702	0.003	2
1170	2	37	ILE	HG21	H	0.856	0.002	1
1171	2	37	ILE	HG22	H	0.856	0.002	1
1172	2	37	ILE	HG23	H	0.856	0.002	1
1173	2	37	ILE	HD11	H	0.778	0.001	1
1174	2	37	ILE	HD12	H	0.778	0.001	1
1175	2	37	ILE	HD13	H	0.778	0.001	1
1176	2	37	ILE	C	C	177.433	0.000	1
1177	2	37	ILE	CA	C	63.237	0.023	1
1178	2	37	ILE	CB	C	38.556	0.028	1
1179	2	37	ILE	CG1	C	27.995	0.027	1
1180	2	37	ILE	CG2	C	17.154	0.043	1
1181	2	37	ILE	CD1	C	13.957	0.033	1
1182	2	37	ILE	N	N	119.073	0.013	1
1183	2	38	GLY	H	H	8.177	0.000	1
1184	2	38	GLY	HA2	H	3.990	0.003	2
1185	2	38	GLY	HA3	H	3.990	0.003	2
1186	2	38	GLY	C	C	174.694	0.000	1
1187	2	38	GLY	CA	C	45.567	0.050	1
1188	2	38	GLY	N	N	110.045	0.006	1
1189	2	39	THR	H	H	8.033	0.000	1
1190	2	39	THR	HA	H	4.344	0.002	1
1191	2	39	THR	HB	H	4.290	0.002	1
1192	2	39	THR	HG21	H	1.198	0.002	1
1193	2	39	THR	HG22	H	1.198	0.002	1
1194	2	39	THR	HG23	H	1.198	0.002	1
1195	2	39	THR	C	C	175.649	0.000	1
1196	2	39	THR	CA	C	62.160	0.044	1
1197	2	39	THR	CB	C	69.890	0.031	1
1198	2	39	THR	CG2	C	21.484	0.039	1
1199	2	39	THR	N	N	112.592	0.007	1
1200	2	40	GLY	H	H	8.381	0.000	1
1201	2	40	GLY	HA2	H	3.950	0.001	2
1202	2	40	GLY	HA3	H	3.950	0.001	2
1203	2	40	GLY	C	C	174.209	0.000	1
1204	2	40	GLY	CA	C	45.524	0.020	1
1205	2	40	GLY	N	N	110.995	0.003	1
1206	2	41	GLN	H	H	8.202	0.000	1
1207	2	41	GLN	HA	H	4.374	0.002	1
1208	2	41	GLN	HB2	H	1.934	0.003	2
1209	2	41	GLN	HB3	H	2.094	0.002	2
1210	2	41	GLN	HG2	H	2.320	0.001	2
1211	2	41	GLN	HG3	H	2.320	0.001	2
1212	2	41	GLN	HE21	H	7.517	0.000	2
1213	2	41	GLN	HE22	H	6.834	0.000	2
1214	2	41	GLN	C	C	176.039	0.000	1
1215	2	41	GLN	CA	C	55.680	0.030	1
1216	2	41	GLN	CB	C	29.673	0.036	1
1217	2	41	GLN	CG	C	33.781	0.028	1
1218	2	41	GLN	N	N	119.737	0.006	1
1219	2	41	GLN	NE2	N	112.584	0.001	1
1220	2	42	SER	H	H	8.417	0.000	1
1221	2	42	SER	HA	H	4.479	0.002	1
1222	2	42	SER	HB2	H	3.822	0.001	2
1223	2	42	SER	HB3	H	3.822	0.001	2
1224	2	42	SER	C	C	174.262	0.000	1
1225	2	42	SER	CA	C	58.263	0.014	1
1226	2	42	SER	CB	C	63.812	0.032	1
1227	2	42	SER	N	N	117.508	0.011	1
1228	2	43	THR	H	H	8.233	0.000	1
1229	2	43	THR	HA	H	4.580	0.001	1
1230	2	43	THR	HB	H	4.104	0.002	1
1231	2	43	THR	HG21	H	1.203	0.002	1
1232	2	43	THR	HG22	H	1.203	0.002	1
1233	2	43	THR	HG23	H	1.203	0.002	1
1234	2	43	THR	CA	C	59.853	0.031	1
1235	2	43	THR	CB	C	69.753	0.027	1
1236	2	43	THR	CG2	C	21.426	0.020	1
1237	2	43	THR	N	N	118.533	0.003	1
1238	2	44	PRO	HA	H	4.466	0.001	1
1239	2	44	PRO	HB2	H	1.902	0.002	2
1240	2	44	PRO	HB3	H	2.286	0.004	2
1241	2	44	PRO	HG2	H	1.960	0.001	2
1242	2	44	PRO	HG3	H	2.011	0.003	2
1243	2	44	PRO	HD2	H	3.831	0.001	2
1244	2	44	PRO	HD3	H	3.680	0.001	2
1245	2	44	PRO	C	C	177.249	0.000	1
1246	2	44	PRO	CA	C	63.325	0.017	1
1247	2	44	PRO	CB	C	32.163	0.018	1
1248	2	44	PRO	CG	C	27.404	0.030	1
1249	2	44	PRO	CD	C	51.141	0.040	1
1250	2	45	THR	H	H	8.365	0.000	1
1251	2	45	THR	HA	H	4.297	0.002	1
1252	2	45	THR	HB	H	4.208	0.001	1
1253	2	45	THR	HG21	H	1.199	0.001	1
1254	2	45	THR	HG22	H	1.199	0.001	1
1255	2	45	THR	HG23	H	1.199	0.001	1
1256	2	45	THR	C	C	175.316	0.000	1
1257	2	45	THR	CA	C	62.013	0.022	1
1258	2	45	THR	CB	C	70.010	0.018	1
1259	2	45	THR	CG2	C	21.530	0.022	1
1260	2	45	THR	N	N	114.542	0.005	1
1261	2	46	GLY	H	H	8.446	0.000	1
1262	2	46	GLY	HA2	H	3.944	0.000	2
1263	2	46	GLY	HA3	H	3.944	0.000	2
1264	2	46	GLY	C	C	173.843	0.000	1
1265	2	46	GLY	CA	C	45.270	0.011	1
1266	2	46	GLY	N	N	111.748	0.007	1
1267	2	47	ALA	H	H	8.168	0.000	1
1268	2	47	ALA	HA	H	4.307	0.002	1
1269	2	47	ALA	HB1	H	1.330	0.001	1
1270	2	47	ALA	HB2	H	1.330	0.001	1
1271	2	47	ALA	HB3	H	1.330	0.001	1
1272	2	47	ALA	C	C	177.415	0.000	1
1273	2	47	ALA	CA	C	52.468	0.022	1
1274	2	47	ALA	CB	C	19.481	0.028	1
1275	2	47	ALA	N	N	123.831	0.005	1
1276	2	48	ASP	H	H	8.324	0.000	1
1277	2	48	ASP	HA	H	4.617	0.001	1
1278	2	48	ASP	HB2	H	2.505	0.002	2
1279	2	48	ASP	HB3	H	2.716	0.001	2
1280	2	48	ASP	C	C	175.074	0.000	1
1281	2	48	ASP	CA	C	54.199	0.021	1
1282	2	48	ASP	CB	C	41.211	0.029	1
1283	2	48	ASP	N	N	119.602	0.005	1
1284	2	49	ASP	H	H	7.772	0.000	1
1285	2	49	ASP	HA	H	4.305	0.001	1
1286	2	49	ASP	HB2	H	2.522	0.004	2
1287	2	49	ASP	HB3	H	2.593	0.003	2
1288	2	49	ASP	CA	C	55.850	0.009	1
1289	2	49	ASP	CB	C	42.100	0.069	1
1290	2	49	ASP	N	N	125.712	0.012	1

Release date

2024-01-03

Citation

NMR structure of PKS docking domains
Scat, S., Chagot, B.

Related entities 1. Beta-ketoacyl synthase, Trimethylamine monooxygenase, entity 1, : 1 : 4 entities Detail

Related entities 2. Beta-ketoacyl synthase, Trimethylamine monooxygenase, entity 2, : 1 : 51 entities Detail

Experiments performed 30 experiments Detail

1 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1 mM [U-100% 13C; U-100% 15N] TobC, 2 mM TobE, 100 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TobC	[U-100% 13C; U-100% 15N]	1 mM
2	TobE	natural abundance	2 mM
3	sodium phosphate	natural abundance	100 mM

2 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TobC	[U-100% 13C; U-100% 15N]	1 mM
2	TobE	natural abundance	2 mM
3	sodium phosphate	natural abundance	100 mM

3 3D HNCA

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TobC	[U-100% 13C; U-100% 15N]	1 mM
2	TobE	natural abundance	2 mM
3	sodium phosphate	natural abundance	100 mM

4 3D HNCO

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TobC	[U-100% 13C; U-100% 15N]	1 mM
2	TobE	natural abundance	2 mM
3	sodium phosphate	natural abundance	100 mM

5 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1 mM [U-100% 13C; U-100% 15N] TobE, 2 mM TobC, 100 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	TobC	natural abundance	2 mM
5	TobE	[U-100% 13C; U-100% 15N]	1 mM
6	sodium phosphate	natural abundance	100 mM

6 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	TobC	natural abundance	2 mM
5	TobE	[U-100% 13C; U-100% 15N]	1 mM
6	sodium phosphate	natural abundance	100 mM

7 3D HNCA

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	TobC	natural abundance	2 mM
5	TobE	[U-100% 13C; U-100% 15N]	1 mM
6	sodium phosphate	natural abundance	100 mM

8 3D HNCO

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	TobC	natural abundance	2 mM
5	TobE	[U-100% 13C; U-100% 15N]	1 mM
6	sodium phosphate	natural abundance	100 mM

9 3D HNCACB

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TobC	[U-100% 13C; U-100% 15N]	1 mM
2	TobE	natural abundance	2 mM
3	sodium phosphate	natural abundance	100 mM

10 3D HNCACB

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	TobC	natural abundance	2 mM
5	TobE	[U-100% 13C; U-100% 15N]	1 mM
6	sodium phosphate	natural abundance	100 mM

11 3D HN(CA)CO

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TobC	[U-100% 13C; U-100% 15N]	1 mM
2	TobE	natural abundance	2 mM
3	sodium phosphate	natural abundance	100 mM

12 3D HN(CA)CO

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	TobC	natural abundance	2 mM
5	TobE	[U-100% 13C; U-100% 15N]	1 mM
6	sodium phosphate	natural abundance	100 mM

13 3D CBCA(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TobC	[U-100% 13C; U-100% 15N]	1 mM
2	TobE	natural abundance	2 mM
3	sodium phosphate	natural abundance	100 mM

14 3D CBCA(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	TobC	natural abundance	2 mM
5	TobE	[U-100% 13C; U-100% 15N]	1 mM
6	sodium phosphate	natural abundance	100 mM

15 3D CCH-TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TobC	[U-100% 13C; U-100% 15N]	1 mM
2	TobE	natural abundance	2 mM
3	sodium phosphate	natural abundance	100 mM

16 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TobC	[U-100% 13C; U-100% 15N]	1 mM
2	TobE	natural abundance	2 mM
3	sodium phosphate	natural abundance	100 mM

17 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	TobC	natural abundance	2 mM
5	TobE	[U-100% 13C; U-100% 15N]	1 mM
6	sodium phosphate	natural abundance	100 mM

18 3D CCH-TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	TobC	natural abundance	2 mM
5	TobE	[U-100% 13C; U-100% 15N]	1 mM
6	sodium phosphate	natural abundance	100 mM

19 3D C(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TobC	[U-100% 13C; U-100% 15N]	1 mM
2	TobE	natural abundance	2 mM
3	sodium phosphate	natural abundance	100 mM

20 3D H(CCO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TobC	[U-100% 13C; U-100% 15N]	1 mM
2	TobE	natural abundance	2 mM
3	sodium phosphate	natural abundance	100 mM

21 3D H(CCO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	TobC	natural abundance	2 mM
5	TobE	[U-100% 13C; U-100% 15N]	1 mM
6	sodium phosphate	natural abundance	100 mM

22 3D C(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	TobC	natural abundance	2 mM
5	TobE	[U-100% 13C; U-100% 15N]	1 mM
6	sodium phosphate	natural abundance	100 mM

23 3D 1H-13C NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TobC	[U-100% 13C; U-100% 15N]	1 mM
2	TobE	natural abundance	2 mM
3	sodium phosphate	natural abundance	100 mM

24 3D 1H-13C NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	TobC	natural abundance	2 mM
5	TobE	[U-100% 13C; U-100% 15N]	1 mM
6	sodium phosphate	natural abundance	100 mM

25 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	TobC	natural abundance	2 mM
5	TobE	[U-100% 13C; U-100% 15N]	1 mM
6	sodium phosphate	natural abundance	100 mM

26 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TobC	[U-100% 13C; U-100% 15N]	1 mM
2	TobE	natural abundance	2 mM
3	sodium phosphate	natural abundance	100 mM

27 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TobC	[U-100% 13C; U-100% 15N]	1 mM
2	TobE	natural abundance	2 mM
3	sodium phosphate	natural abundance	100 mM

28 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	TobC	natural abundance	2 mM
5	TobE	[U-100% 13C; U-100% 15N]	1 mM
6	sodium phosphate	natural abundance	100 mM

29 3D HNHA

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	TobC	natural abundance	2 mM
5	TobE	[U-100% 13C; U-100% 15N]	1 mM
6	sodium phosphate	natural abundance	100 mM

30 3D HNHA

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TobC	[U-100% 13C; U-100% 15N]	1 mM
2	TobE	natural abundance	2 mM
3	sodium phosphate	natural abundance	100 mM

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34886_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

None

Content subtype: bmr34886_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1290		100.0 (chain: 1, length: 62), 100.0 (chain: 2, length: 49)
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: 62, Sequence coverage: 100.0%

--------10--------20--------30--------40--------50--------60--
GPGSPNSYLPAENEDPDKAVVDLHRSPPKTKDPDLTPSGIIAKVKAGDMTQETARELLLAMR
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GPGSPNSYLPAENEDPDKAVVDLHRSPPKTKDPDLTPSGIIAKVKAGDMTQETARELLLAMR

Entity_assembly_ID: 2, Chain length: 49, Sequence coverage: 100.0%

--------10--------20--------30--------40---------
GPGSYMTHFEDHRVGSDRLAADGEISADEALSMLDAIGTGQSTPTGADD
|||||||||||||||||||||||||||||||||||||||||||||||||
GPGSYMTHFEDHRVGSDRLAADGEISADEALSMLDAIGTGQSTPTGADD

Total number of assignments
- ¹H chemical shifts: 726
- ¹³C chemical shifts: 450
- ¹⁵N chemical shifts: 114

Completeness of assignments

Entity_assemble_ID: 1

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
24	HIS	ND1	191.44
24	HIS	NE2	176.374
25	ARG	CZ	159.556
25	ARG	NE	84.703
55	ARG	HH11	6.666
55	ARG	HH12	6.666
55	ARG	HH21	7.009
55	ARG	HH22	7.009
55	ARG	CZ	159.765
55	ARG	NE	83.844
62	ARG	HH11	6.567
62	ARG	HH12	6.567
62	ARG	CZ	159.723
62	ARG	NE	84.983

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	362	361	99.7
¹³C chemical shifts	268	264	98.5
¹⁵N chemical shifts	57	56	98.2

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	120	119	99.2
¹³C chemical shifts	124	122	98.4
¹⁵N chemical shifts	54	53	98.1

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	242	242	100.0
¹³C chemical shifts	144	142	98.6
¹⁵N chemical shifts	3	3	100.0

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	34	34	100.0
¹³C chemical shifts	34	34	100.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	6	6	100.0
¹³C chemical shifts	6	4	66.7

Entity_assemble_ID: 2

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
- Chain_ID: 2

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
8	HIS	ND1	194.365
8	HIS	NE2	176.086
12	HIS	ND1	193.005
12	HIS	NE2	176.208
13	ARG	NE	84.729
18	ARG	NE	84.585

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	244	243	99.6
¹³C chemical shifts	190	183	96.3
¹⁵N chemical shifts	48	47	97.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	103	102	99.0
¹³C chemical shifts	98	95	96.9
¹⁵N chemical shifts	47	46	97.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	141	141	100.0
¹³C chemical shifts	92	88	95.7
¹⁵N chemical shifts	1	1	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	24	100.0
¹³C chemical shifts	24	24	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	13	13	100.0
¹³C chemical shifts	13	9	69.2

Keywords DOCKING DOMAIN, POLYKETIDE SYNTHASE, PROTEIN BINDING

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Found 1 Document (0.589 seconds)

BMRB: 34886

Related entities 1. Beta-ketoacyl synthase, Trimethylamine monooxygenase, entity 1, : 1 : 4 entities Detail

Related entities 2. Beta-ketoacyl synthase, Trimethylamine monooxygenase, entity 2, : 1 : 51 entities Detail

Experiments performed 30 experiments Detail

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