BMRB: 34229

Solution NMR structure of CBM64 from S.thermophila using 20% 13C, 100% 15N

Authors

Heikkinen, H.A., Iwai, H.

Assembly

Glycosyl hydrolase family 5 cellulase CBM64

Entity

1. Glycosyl hydrolase family 5 cellulase CBM64 (polymer, Thiol state: not present), 86 monomers, 10018.69 Da Detail

SGEYTEIALP FSYDGAGEYY WKTDQFSTDP NDWSRYVNSW NLDLLEINGT DYTNVWVAQH QIPAASDGYW YIHYKSGVSW GHVEIK

Formula weight

10018.69 Da

Source organism

Spirochaeta thermophila

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 569, ¹³C: 368, ¹⁵N: 93 assignments Detail

Download

• NMR-STAR v3.1 (partial)
• BMRB/XML (partial)
• CSV
• TSV

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	2	GLY	HA2	H	3.329	0.000	2
2	1	2	GLY	HA3	H	3.329	0.000	2
3	1	2	GLY	C	C	172.908	0.000	1
4	1	2	GLY	CA	C	44.787	0.003	1
5	1	3	GLU	H	H	8.052	0.003	1
6	1	3	GLU	HA	H	4.147	0.001	1
7	1	3	GLU	HB2	H	1.719	0.016	2
8	1	3	GLU	HB3	H	1.703	0.009	2
9	1	3	GLU	HG2	H	2.020	0.011	2
10	1	3	GLU	HG3	H	1.998	0.005	2
11	1	3	GLU	C	C	175.920	0.002	1
12	1	3	GLU	CA	C	56.316	0.032	1
13	1	3	GLU	CB	C	29.809	0.064	1
14	1	3	GLU	CG	C	35.936	0.018	1
15	1	3	GLU	N	N	120.024	0.032	1
16	1	4	TYR	H	H	8.291	0.001	1
17	1	4	TYR	HA	H	4.321	0.005	1
18	1	4	TYR	HB2	H	2.940	0.003	2
19	1	4	TYR	HB3	H	2.387	0.006	2
20	1	4	TYR	HD1	H	7.210	0.000	1
21	1	4	TYR	HD2	H	7.210	0.000	1
22	1	4	TYR	HE1	H	6.743	0.000	1
23	1	4	TYR	HE2	H	6.743	0.000	1
24	1	4	TYR	C	C	176.390	0.003	1
25	1	4	TYR	CA	C	58.207	0.085	1
26	1	4	TYR	CB	C	40.411	0.068	1
27	1	4	TYR	CD2	C	134.572	0.000	1
28	1	4	TYR	CE1	C	118.969	0.000	1
29	1	4	TYR	N	N	120.819	0.050	1
30	1	5	THR	H	H	8.818	0.001	1
31	1	5	THR	HA	H	4.480	0.007	1
32	1	5	THR	HB	H	4.310	0.001	1
33	1	5	THR	HG21	H	1.373	0.002	1
34	1	5	THR	HG22	H	1.373	0.002	1
35	1	5	THR	HG23	H	1.373	0.002	1
36	1	5	THR	C	C	173.961	0.006	1
37	1	5	THR	CA	C	62.060	0.069	1
38	1	5	THR	CB	C	71.009	0.034	1
39	1	5	THR	CG2	C	21.462	0.018	1
40	1	5	THR	N	N	120.278	0.052	1
41	1	6	GLU	H	H	9.031	0.001	1
42	1	6	GLU	HA	H	4.798	0.004	1
43	1	6	GLU	HB2	H	2.047	0.011	2
44	1	6	GLU	HB3	H	1.874	0.012	2
45	1	6	GLU	HG2	H	2.299	0.005	2
46	1	6	GLU	HG3	H	2.299	0.005	2
47	1	6	GLU	C	C	176.368	0.008	1
48	1	6	GLU	CA	C	56.993	0.028	1
49	1	6	GLU	CB	C	30.152	0.063	1
50	1	6	GLU	CG	C	36.673	0.064	1
51	1	6	GLU	N	N	128.976	0.060	1
52	1	7	ILE	H	H	8.223	0.002	1
53	1	7	ILE	HA	H	4.528	0.001	1
54	1	7	ILE	HB	H	1.142	0.003	1
55	1	7	ILE	HG12	H	0.879	0.002	2
56	1	7	ILE	HG13	H	0.478	0.005	2
57	1	7	ILE	HG21	H	0.018	0.002	1
58	1	7	ILE	HG22	H	0.018	0.002	1
59	1	7	ILE	HG23	H	0.018	0.002	1
60	1	7	ILE	HD11	H	-0.530	0.001	1
61	1	7	ILE	HD12	H	-0.530	0.001	1
62	1	7	ILE	HD13	H	-0.530	0.001	1
63	1	7	ILE	C	C	173.792	0.015	1
64	1	7	ILE	CA	C	59.574	0.053	1
65	1	7	ILE	CB	C	40.927	0.037	1
66	1	7	ILE	CG1	C	24.647	0.098	1
67	1	7	ILE	CG2	C	18.329	0.054	1
68	1	7	ILE	CD1	C	12.393	0.029	1
69	1	7	ILE	N	N	119.197	0.044	1
70	1	8	ALA	H	H	8.077	0.002	1
71	1	8	ALA	HA	H	4.464	0.003	1
72	1	8	ALA	HB1	H	1.314	0.001	1
73	1	8	ALA	HB2	H	1.314	0.001	1
74	1	8	ALA	HB3	H	1.314	0.001	1
75	1	8	ALA	C	C	175.443	0.002	1
76	1	8	ALA	CA	C	50.133	0.062	1
77	1	8	ALA	CB	C	20.647	0.039	1
78	1	8	ALA	N	N	124.814	0.049	1
79	1	9	LEU	H	H	8.083	0.002	1
80	1	9	LEU	HA	H	4.325	0.006	1
81	1	9	LEU	HB2	H	1.082	0.009	2
82	1	9	LEU	HB3	H	1.431	0.006	2
83	1	9	LEU	HG	H	1.543	0.001	1
84	1	9	LEU	HD11	H	0.497	0.001	2
85	1	9	LEU	HD12	H	0.497	0.001	2
86	1	9	LEU	HD13	H	0.497	0.001	2
87	1	9	LEU	HD21	H	0.504	0.002	2
88	1	9	LEU	HD22	H	0.504	0.002	2
89	1	9	LEU	HD23	H	0.504	0.002	2
90	1	9	LEU	C	C	175.827	0.000	1
91	1	9	LEU	CA	C	51.936	0.020	1
92	1	9	LEU	CB	C	40.410	0.071	1
93	1	9	LEU	CG	C	26.883	0.023	1
94	1	9	LEU	CD1	C	23.908	0.006	1
95	1	9	LEU	CD2	C	25.154	0.031	1
96	1	9	LEU	N	N	118.015	0.057	1
97	1	10	PRO	HA	H	4.499	0.002	1
98	1	10	PRO	HB2	H	2.060	0.002	2
99	1	10	PRO	HB3	H	2.425	0.002	2
100	1	10	PRO	HG2	H	1.834	0.015	2
101	1	10	PRO	HG3	H	1.849	0.016	2
102	1	10	PRO	HD2	H	3.539	0.008	2
103	1	10	PRO	HD3	H	3.438	0.016	2
104	1	10	PRO	C	C	174.998	0.000	1
105	1	10	PRO	CA	C	62.551	0.031	1
106	1	10	PRO	CB	C	35.169	0.055	1
107	1	10	PRO	CG	C	25.017	0.038	1
108	1	10	PRO	CD	C	50.709	0.025	1
109	1	11	PHE	H	H	9.154	0.001	1
110	1	11	PHE	HA	H	4.836	0.007	1
111	1	11	PHE	HB2	H	3.414	0.004	2
112	1	11	PHE	HB3	H	2.171	0.005	2
113	1	11	PHE	HD1	H	6.553	0.000	1
114	1	11	PHE	HD2	H	6.553	0.000	1
115	1	11	PHE	HE1	H	6.006	0.000	1
116	1	11	PHE	HE2	H	6.006	0.000	1
117	1	11	PHE	C	C	173.700	0.006	1
118	1	11	PHE	CA	C	56.997	0.044	1
119	1	11	PHE	CB	C	44.943	0.038	1
120	1	11	PHE	CD2	C	130.113	0.000	1
121	1	11	PHE	CE2	C	132.453	0.000	1
122	1	11	PHE	N	N	123.368	0.041	1
123	1	12	SER	H	H	7.165	0.004	1
124	1	12	SER	HA	H	4.478	0.007	1
125	1	12	SER	HB2	H	3.535	0.016	2
126	1	12	SER	HB3	H	3.507	0.012	2
127	1	12	SER	C	C	170.447	0.003	1
128	1	12	SER	CA	C	56.771	0.069	1
129	1	12	SER	CB	C	65.912	0.008	1
130	1	12	SER	N	N	121.346	0.041	1
131	1	13	TYR	H	H	8.065	0.003	1
132	1	13	TYR	HA	H	3.921	0.003	1
133	1	13	TYR	HB2	H	2.196	0.003	2
134	1	13	TYR	HB3	H	2.066	0.002	2
135	1	13	TYR	HD1	H	6.586	0.000	1
136	1	13	TYR	HD2	H	6.586	0.000	1
137	1	13	TYR	HE1	H	6.846	0.000	1
138	1	13	TYR	HE2	H	6.846	0.000	1
139	1	13	TYR	C	C	171.701	0.003	1
140	1	13	TYR	CA	C	59.015	0.042	1
141	1	13	TYR	CB	C	42.983	0.053	1
142	1	13	TYR	CD1	C	129.608	0.000	1
143	1	13	TYR	CE2	C	118.065	0.000	1
144	1	13	TYR	N	N	121.159	0.050	1
145	1	14	ASP	H	H	6.540	0.005	1
146	1	14	ASP	HA	H	5.663	0.001	1
147	1	14	ASP	HB2	H	2.586	0.011	2
148	1	14	ASP	HB3	H	2.144	0.018	2
149	1	14	ASP	C	C	174.396	0.012	1
150	1	14	ASP	CA	C	52.604	0.031	1
151	1	14	ASP	CB	C	44.883	0.039	1
152	1	14	ASP	N	N	124.099	0.038	1
153	1	15	GLY	H	H	8.370	0.002	1
154	1	15	GLY	HA2	H	4.643	0.005	2
155	1	15	GLY	HA3	H	4.076	0.005	2
156	1	15	GLY	C	C	173.871	0.024	1
157	1	15	GLY	CA	C	44.310	0.032	1
158	1	15	GLY	N	N	107.993	0.077	1
159	1	16	ALA	H	H	8.601	0.002	1
160	1	16	ALA	HA	H	4.248	0.005	1
161	1	16	ALA	HB1	H	1.079	0.002	1
162	1	16	ALA	HB2	H	1.079	0.002	1
163	1	16	ALA	HB3	H	1.079	0.002	1
164	1	16	ALA	C	C	177.701	0.000	1
165	1	16	ALA	CA	C	51.422	0.053	1
166	1	16	ALA	CB	C	20.153	0.029	1
167	1	16	ALA	N	N	122.329	0.042	1
168	1	17	GLY	H	H	8.948	0.002	1
169	1	17	GLY	HA2	H	4.536	0.003	2
170	1	17	GLY	HA3	H	3.687	0.004	2
171	1	17	GLY	C	C	170.838	0.002	1
172	1	17	GLY	CA	C	44.376	0.019	1
173	1	17	GLY	N	N	108.862	0.056	1
174	1	18	GLU	H	H	7.403	0.003	1
175	1	18	GLU	HA	H	5.331	0.002	1
176	1	18	GLU	HB2	H	1.761	0.003	2
177	1	18	GLU	HB3	H	1.554	0.014	2
178	1	18	GLU	HG2	H	1.897	0.004	2
179	1	18	GLU	HG3	H	2.094	0.007	2
180	1	18	GLU	C	C	173.813	0.000	1
181	1	18	GLU	CA	C	54.046	0.063	1
182	1	18	GLU	CB	C	31.554	0.065	1
183	1	18	GLU	CG	C	35.799	0.035	1
184	1	18	GLU	N	N	120.184	0.045	1
185	1	19	TYR	H	H	8.451	0.003	1
186	1	19	TYR	HA	H	4.359	0.001	1
187	1	19	TYR	HB2	H	1.644	0.005	2
188	1	19	TYR	HB3	H	0.651	0.002	2
189	1	19	TYR	HD1	H	6.518	0.000	1
190	1	19	TYR	HD2	H	6.518	0.000	1
191	1	19	TYR	HE1	H	6.085	0.000	1
192	1	19	TYR	HE2	H	6.085	0.000	1
193	1	19	TYR	C	C	172.448	0.026	1
194	1	19	TYR	CA	C	56.417	0.029	1
195	1	19	TYR	CB	C	42.943	0.042	1
196	1	19	TYR	CD1	C	134.046	0.000	1
197	1	19	TYR	CE2	C	118.209	0.000	1
198	1	19	TYR	N	N	123.009	0.049	1
199	1	20	TYR	H	H	7.854	0.002	1
200	1	20	TYR	HA	H	4.886	0.001	1
201	1	20	TYR	HB2	H	2.227	0.005	2
202	1	20	TYR	HB3	H	1.505	0.008	2
203	1	20	TYR	HD1	H	6.921	0.000	1
204	1	20	TYR	HD2	H	6.921	0.000	1
205	1	20	TYR	HE1	H	6.038	0.000	1
206	1	20	TYR	HE2	H	6.038	0.000	1
207	1	20	TYR	C	C	175.013	0.025	1
208	1	20	TYR	CA	C	56.665	0.034	1
209	1	20	TYR	CB	C	38.384	0.070	1
210	1	20	TYR	CD1	C	133.784	0.000	1
211	1	20	TYR	CE2	C	116.916	0.000	1
212	1	20	TYR	N	N	120.185	0.046	1
213	1	21	TRP	H	H	9.635	0.002	1
214	1	21	TRP	HA	H	6.259	0.002	1
215	1	21	TRP	HB2	H	2.883	0.019	2
216	1	21	TRP	HB3	H	2.782	0.000	2
217	1	21	TRP	HD1	H	6.878	0.000	1
218	1	21	TRP	HE1	H	9.707	0.002	1
219	1	21	TRP	HE3	H	6.988	0.000	1
220	1	21	TRP	HZ2	H	5.647	0.000	1
221	1	21	TRP	HZ3	H	6.555	0.000	1
222	1	21	TRP	HH2	H	5.481	0.000	1
223	1	21	TRP	C	C	174.760	0.008	1
224	1	21	TRP	CA	C	55.067	0.042	1
225	1	21	TRP	CB	C	33.274	0.070	1
226	1	21	TRP	CD1	C	126.335	0.000	1
227	1	21	TRP	CE3	C	121.467	0.000	1
228	1	21	TRP	CZ2	C	114.573	0.000	1
229	1	21	TRP	CZ3	C	120.753	0.000	1
230	1	21	TRP	CH2	C	122.996	0.000	1
231	1	21	TRP	N	N	125.429	0.061	1
232	1	21	TRP	NE1	N	128.543	0.001	1
233	1	22	LYS	H	H	8.940	0.002	1
234	1	22	LYS	HA	H	5.924	0.003	1
235	1	22	LYS	HB2	H	1.304	0.013	2
236	1	22	LYS	HB3	H	1.151	0.007	2
237	1	22	LYS	HG2	H	0.931	0.002	2
238	1	22	LYS	HG3	H	0.866	0.012	2
239	1	22	LYS	HD2	H	1.257	0.000	2
240	1	22	LYS	HD3	H	0.816	0.000	2
241	1	22	LYS	HE2	H	2.436	0.000	2
242	1	22	LYS	HE3	H	2.356	0.000	2
243	1	22	LYS	C	C	173.598	0.009	1
244	1	22	LYS	CA	C	53.883	0.067	1
245	1	22	LYS	CB	C	37.149	0.075	1
246	1	22	LYS	CG	C	24.136	0.016	1
247	1	22	LYS	CD	C	30.160	0.016	1
248	1	22	LYS	CE	C	41.900	0.010	1
249	1	22	LYS	N	N	118.753	0.026	1
250	1	23	THR	H	H	8.397	0.003	1
251	1	23	THR	HA	H	5.014	0.001	1
252	1	23	THR	HB	H	4.358	0.004	1
253	1	23	THR	HG21	H	1.016	0.003	1
254	1	23	THR	HG22	H	1.016	0.003	1
255	1	23	THR	HG23	H	1.016	0.003	1
256	1	23	THR	C	C	171.429	0.017	1
257	1	23	THR	CA	C	60.115	0.039	1
258	1	23	THR	CB	C	69.013	0.046	1
259	1	23	THR	CG2	C	19.319	0.012	1
260	1	23	THR	N	N	114.250	0.049	1
261	1	24	ASP	H	H	8.436	0.003	1
262	1	24	ASP	HA	H	5.183	0.002	1
263	1	24	ASP	HB2	H	2.774	0.004	2
264	1	24	ASP	HB3	H	0.942	0.009	2
265	1	24	ASP	C	C	178.653	0.003	1
266	1	24	ASP	CA	C	53.196	0.037	1
267	1	24	ASP	CB	C	39.284	0.042	1
268	1	24	ASP	N	N	127.332	0.078	1
269	1	25	GLN	H	H	8.129	0.002	1
270	1	25	GLN	HA	H	4.378	0.001	1
271	1	25	GLN	HB2	H	2.598	0.006	2
272	1	25	GLN	HB3	H	1.597	0.003	2
273	1	25	GLN	HG2	H	2.496	0.002	2
274	1	25	GLN	HG3	H	2.422	0.001	2
275	1	25	GLN	HE21	H	6.628	0.004	2
276	1	25	GLN	HE22	H	7.644	0.003	2
277	1	25	GLN	C	C	175.754	0.000	1
278	1	25	GLN	CA	C	55.958	0.043	1
279	1	25	GLN	CB	C	29.545	0.053	1
280	1	25	GLN	CG	C	33.489	0.025	1
281	1	25	GLN	CD	C	180.495	0.001	1
282	1	25	GLN	N	N	117.179	0.050	1
283	1	25	GLN	NE2	N	113.942	0.028	1
284	1	26	PHE	H	H	5.917	0.000	1
285	1	26	PHE	HA	H	3.621	0.001	1
286	1	26	PHE	HB2	H	-0.463	0.002	2
287	1	26	PHE	HB3	H	1.501	0.001	2
288	1	26	PHE	HD1	H	6.122	0.000	1
289	1	26	PHE	HD2	H	6.122	0.000	1
290	1	26	PHE	HE1	H	6.581	0.000	1
291	1	26	PHE	HE2	H	6.581	0.000	1
292	1	26	PHE	C	C	175.288	0.000	1
293	1	26	PHE	CA	C	56.631	0.048	1
294	1	26	PHE	CB	C	36.818	0.066	1
295	1	26	PHE	CD2	C	128.409	0.000	1
296	1	26	PHE	CE1	C	128.837	0.000	1
297	1	26	PHE	N	N	121.310	0.014	1
298	1	27	SER	H	H	8.439	0.002	1
299	1	27	SER	HA	H	4.174	0.003	1
300	1	27	SER	HB2	H	3.592	0.014	2
301	1	27	SER	HB3	H	3.550	0.016	2
302	1	27	SER	C	C	175.515	0.039	1
303	1	27	SER	CA	C	57.792	0.039	1
304	1	27	SER	CB	C	64.089	0.026	1
305	1	27	SER	N	N	112.855	0.058	1
306	1	28	THR	H	H	8.290	0.002	1
307	1	28	THR	HA	H	4.383	0.003	1
308	1	28	THR	HB	H	4.150	0.001	1
309	1	28	THR	HG21	H	0.804	0.002	1
310	1	28	THR	HG22	H	0.804	0.002	1
311	1	28	THR	HG23	H	0.804	0.002	1
312	1	28	THR	C	C	174.352	0.000	1
313	1	28	THR	CA	C	60.051	0.025	1
314	1	28	THR	CB	C	69.454	0.000	1
315	1	28	THR	CG2	C	21.803	0.055	1
316	1	28	THR	N	N	114.450	0.033	1
317	1	29	ASP	H	H	7.548	0.003	1
318	1	29	ASP	HA	H	4.749	0.001	1
319	1	29	ASP	HB2	H	2.779	0.000	2
320	1	29	ASP	HB3	H	2.610	0.001	2
321	1	29	ASP	C	C	174.783	0.000	1
322	1	29	ASP	CA	C	51.116	0.044	1
323	1	29	ASP	CB	C	42.138	0.030	1
324	1	29	ASP	N	N	124.896	0.049	1
325	1	30	PRO	HA	H	4.597	0.001	1
326	1	30	PRO	HB2	H	2.328	0.006	2
327	1	30	PRO	HB3	H	1.868	0.001	2
328	1	30	PRO	HG2	H	2.114	0.020	2
329	1	30	PRO	HG3	H	2.034	0.001	2
330	1	30	PRO	HD2	H	4.134	0.003	2
331	1	30	PRO	HD3	H	3.910	0.001	2
332	1	30	PRO	C	C	175.567	0.000	1
333	1	30	PRO	CA	C	63.081	0.051	1
334	1	30	PRO	CB	C	32.334	0.019	1
335	1	30	PRO	CG	C	27.346	0.073	1
336	1	30	PRO	CD	C	51.143	0.018	1
337	1	31	ASN	H	H	7.951	0.002	1
338	1	31	ASN	HA	H	4.681	0.000	1
339	1	31	ASN	HB2	H	2.880	0.001	2
340	1	31	ASN	HB3	H	2.557	0.006	2
341	1	31	ASN	HD21	H	6.921	0.003	2
342	1	31	ASN	HD22	H	7.858	0.002	2
343	1	31	ASN	C	C	174.308	0.003	1
344	1	31	ASN	CA	C	52.423	0.044	1
345	1	31	ASN	CB	C	39.406	0.055	1
346	1	31	ASN	CG	C	177.892	0.000	1
347	1	31	ASN	N	N	112.921	0.057	1
348	1	31	ASN	ND2	N	115.468	0.064	1
349	1	32	ASP	H	H	7.342	0.004	1
350	1	32	ASP	HA	H	4.720	0.005	1
351	1	32	ASP	HB2	H	3.084	0.003	2
352	1	32	ASP	HB3	H	2.385	0.015	2
353	1	32	ASP	C	C	176.137	0.000	1
354	1	32	ASP	CA	C	53.409	0.029	1
355	1	32	ASP	CB	C	41.777	0.050	1
356	1	32	ASP	N	N	119.376	0.029	1
357	1	33	TRP	H	H	8.864	0.004	1
358	1	33	TRP	HA	H	4.596	0.001	1
359	1	33	TRP	HB2	H	2.748	0.002	2
360	1	33	TRP	HB3	H	3.660	0.005	2
361	1	33	TRP	HD1	H	6.533	0.000	1
362	1	33	TRP	HE1	H	10.120	0.000	1
363	1	33	TRP	HE3	H	7.236	0.000	1
364	1	33	TRP	HZ2	H	7.190	0.000	1
365	1	33	TRP	HZ3	H	7.702	0.000	1
366	1	33	TRP	HH2	H	7.421	0.000	1
367	1	33	TRP	C	C	175.085	0.000	1
368	1	33	TRP	CA	C	56.654	0.000	1
369	1	33	TRP	CB	C	28.780	0.070	1
370	1	33	TRP	CD1	C	126.092	0.000	1
371	1	33	TRP	CE3	C	120.199	0.000	1
372	1	33	TRP	CZ2	C	115.432	0.000	1
373	1	33	TRP	CZ3	C	120.272	0.000	1
374	1	33	TRP	CH2	C	123.690	0.000	1
375	1	33	TRP	N	N	127.837	0.025	1
376	1	33	TRP	NE1	N	129.327	0.000	1
377	1	34	SER	H	H	8.762	0.002	1
378	1	34	SER	HA	H	4.747	0.005	1
379	1	34	SER	HB2	H	4.017	0.023	2
380	1	34	SER	HB3	H	4.004	0.024	2
381	1	34	SER	C	C	174.646	0.000	1
382	1	34	SER	CA	C	60.164	0.078	1
383	1	34	SER	CB	C	64.407	0.034	1
384	1	34	SER	N	N	116.299	0.039	1
385	1	35	ARG	H	H	7.413	0.000	1
386	1	35	ARG	HA	H	4.198	0.002	1
387	1	35	ARG	HB2	H	1.564	0.001	2
388	1	35	ARG	HB3	H	1.293	0.002	2
389	1	35	ARG	CA	C	56.258	0.020	1
390	1	35	ARG	CB	C	27.630	0.024	1
391	1	35	ARG	N	N	113.775	0.000	1
392	1	36	TYR	H	H	5.977	0.001	1
393	1	36	TYR	HA	H	4.313	0.000	1
394	1	36	TYR	HB2	H	1.661	0.002	2
395	1	36	TYR	HB3	H	2.961	0.002	2
396	1	36	TYR	HD1	H	6.532	0.000	1
397	1	36	TYR	HD2	H	6.532	0.000	1
398	1	36	TYR	HE1	H	6.955	0.000	1
399	1	36	TYR	HE2	H	6.955	0.000	1
400	1	36	TYR	C	C	173.097	0.000	1
401	1	36	TYR	CA	C	54.721	0.063	1
402	1	36	TYR	CB	C	41.557	0.016	1
403	1	36	TYR	CD2	C	134.130	0.000	1
404	1	36	TYR	CE1	C	118.091	0.000	1
405	1	36	TYR	N	N	120.958	0.025	1
406	1	37	VAL	H	H	8.876	0.003	1
407	1	37	VAL	HA	H	4.602	0.001	1
408	1	37	VAL	HB	H	1.635	0.006	1
409	1	37	VAL	HG11	H	0.830	0.006	2
410	1	37	VAL	HG12	H	0.830	0.006	2
411	1	37	VAL	HG13	H	0.830	0.006	2
412	1	37	VAL	HG21	H	0.432	0.012	2
413	1	37	VAL	HG22	H	0.432	0.012	2
414	1	37	VAL	HG23	H	0.432	0.012	2
415	1	37	VAL	C	C	173.534	0.011	1
416	1	37	VAL	CA	C	61.126	0.056	1
417	1	37	VAL	CB	C	33.825	0.062	1
418	1	37	VAL	CG1	C	20.381	0.133	1
419	1	37	VAL	CG2	C	22.018	0.111	1
420	1	37	VAL	N	N	122.988	0.049	1
421	1	38	ASN	H	H	8.751	0.001	1
422	1	38	ASN	HA	H	5.777	0.003	1
423	1	38	ASN	HB2	H	2.821	0.002	2
424	1	38	ASN	HB3	H	2.699	0.010	2
425	1	38	ASN	HD21	H	5.785	0.000	2
426	1	38	ASN	HD22	H	7.533	0.001	2
427	1	38	ASN	C	C	173.082	0.000	1
428	1	38	ASN	CA	C	51.455	0.047	1
429	1	38	ASN	CB	C	42.347	0.055	1
430	1	38	ASN	CG	C	176.846	0.000	1
431	1	38	ASN	N	N	120.543	0.048	1
432	1	38	ASN	ND2	N	111.912	0.037	1
433	1	39	SER	H	H	7.964	0.002	1
434	1	39	SER	HA	H	4.818	0.006	1
435	1	39	SER	HB2	H	4.200	0.024	2
436	1	39	SER	HB3	H	4.127	0.021	2
437	1	39	SER	C	C	173.117	0.007	1
438	1	39	SER	CA	C	57.096	0.087	1
439	1	39	SER	CB	C	67.585	0.055	1
440	1	39	SER	N	N	114.680	0.041	1
441	1	40	TRP	H	H	8.333	0.002	1
442	1	40	TRP	HA	H	4.877	0.012	1
443	1	40	TRP	HB2	H	3.615	0.008	2
444	1	40	TRP	HB3	H	2.779	0.005	2
445	1	40	TRP	HD1	H	7.238	0.000	1
446	1	40	TRP	HE1	H	10.148	0.000	1
447	1	40	TRP	HZ2	H	7.410	0.000	1
448	1	40	TRP	C	C	174.736	0.003	1
449	1	40	TRP	CA	C	57.036	0.071	1
450	1	40	TRP	CB	C	29.956	0.073	1
451	1	40	TRP	CD1	C	125.144	0.000	1
452	1	40	TRP	CZ2	C	115.020	0.000	1
453	1	40	TRP	N	N	113.153	0.039	1
454	1	40	TRP	NE1	N	131.223	0.000	1
455	1	41	ASN	H	H	8.990	0.002	1
456	1	41	ASN	HA	H	4.342	0.007	1
457	1	41	ASN	HB2	H	2.938	0.000	2
458	1	41	ASN	HB3	H	3.165	0.000	2
459	1	41	ASN	HD21	H	7.039	0.002	2
460	1	41	ASN	HD22	H	7.328	0.002	2
461	1	41	ASN	C	C	173.484	0.013	1
462	1	41	ASN	CA	C	55.014	0.034	1
463	1	41	ASN	CB	C	37.757	0.042	1
464	1	41	ASN	CG	C	177.212	0.007	1
465	1	41	ASN	N	N	110.513	0.049	1
466	1	41	ASN	ND2	N	111.463	0.063	1
467	1	42	LEU	H	H	9.482	0.001	1
468	1	42	LEU	HA	H	4.367	0.002	1
469	1	42	LEU	HB2	H	1.700	0.008	2
470	1	42	LEU	HB3	H	1.115	0.005	2
471	1	42	LEU	HG	H	1.765	0.003	1
472	1	42	LEU	HD11	H	0.871	0.001	2
473	1	42	LEU	HD12	H	0.871	0.001	2
474	1	42	LEU	HD13	H	0.871	0.001	2
475	1	42	LEU	HD21	H	0.492	0.007	2
476	1	42	LEU	HD22	H	0.492	0.007	2
477	1	42	LEU	HD23	H	0.492	0.007	2
478	1	42	LEU	C	C	177.774	0.002	1
479	1	42	LEU	CA	C	54.605	0.063	1
480	1	42	LEU	CB	C	42.152	0.064	1
481	1	42	LEU	CG	C	26.318	0.044	1
482	1	42	LEU	CD1	C	28.670	0.053	1
483	1	42	LEU	CD2	C	23.250	0.006	1
484	1	42	LEU	N	N	116.580	0.036	1
485	1	43	ASP	H	H	8.072	0.004	1
486	1	43	ASP	HA	H	4.560	0.008	1
487	1	43	ASP	HB2	H	2.508	0.002	2
488	1	43	ASP	HB3	H	2.019	0.002	2
489	1	43	ASP	C	C	176.331	0.011	1
490	1	43	ASP	CA	C	55.967	0.036	1
491	1	43	ASP	CB	C	41.401	0.074	1
492	1	43	ASP	N	N	119.371	0.074	1
493	1	44	LEU	H	H	7.695	0.003	1
494	1	44	LEU	HA	H	4.635	0.007	1
495	1	44	LEU	HB2	H	1.246	0.002	2
496	1	44	LEU	HB3	H	1.114	0.018	2
497	1	44	LEU	HG	H	1.087	0.000	1
498	1	44	LEU	HD11	H	0.329	0.003	2
499	1	44	LEU	HD12	H	0.329	0.003	2
500	1	44	LEU	HD13	H	0.329	0.003	2
501	1	44	LEU	HD21	H	0.681	0.001	2
502	1	44	LEU	HD22	H	0.681	0.001	2
503	1	44	LEU	HD23	H	0.681	0.001	2
504	1	44	LEU	C	C	173.917	0.003	1
505	1	44	LEU	CA	C	54.881	0.041	1
506	1	44	LEU	CB	C	46.531	0.054	1
507	1	44	LEU	CG	C	27.100	0.000	1
508	1	44	LEU	CD1	C	25.769	0.033	1
509	1	44	LEU	CD2	C	22.696	0.033	1
510	1	44	LEU	N	N	119.034	0.037	1
511	1	45	LEU	H	H	8.691	0.001	1
512	1	45	LEU	HA	H	5.063	0.005	1
513	1	45	LEU	HB2	H	1.929	0.004	2
514	1	45	LEU	HB3	H	1.442	0.003	2
515	1	45	LEU	HG	H	1.381	0.003	1
516	1	45	LEU	HD11	H	0.959	0.006	2
517	1	45	LEU	HD12	H	0.959	0.006	2
518	1	45	LEU	HD13	H	0.959	0.006	2
519	1	45	LEU	HD21	H	1.049	0.004	2
520	1	45	LEU	HD22	H	1.049	0.004	2
521	1	45	LEU	HD23	H	1.049	0.004	2
522	1	45	LEU	C	C	174.755	0.007	1
523	1	45	LEU	CA	C	54.735	0.048	1
524	1	45	LEU	CB	C	43.570	0.045	1
525	1	45	LEU	CG	C	28.451	0.073	1
526	1	45	LEU	CD1	C	26.720	0.041	1
527	1	45	LEU	CD2	C	24.926	0.031	1
528	1	45	LEU	N	N	128.500	0.084	1
529	1	46	GLU	H	H	9.063	0.001	1
530	1	46	GLU	HA	H	5.539	0.003	1
531	1	46	GLU	HB2	H	1.991	0.016	2
532	1	46	GLU	HB3	H	1.837	0.008	2
533	1	46	GLU	HG2	H	2.147	0.000	2
534	1	46	GLU	HG3	H	2.147	0.000	2
535	1	46	GLU	C	C	176.451	0.004	1
536	1	46	GLU	CA	C	53.415	0.035	1
537	1	46	GLU	CB	C	33.832	0.042	1
538	1	46	GLU	CG	C	35.831	0.000	1
539	1	46	GLU	N	N	125.115	0.052	1
540	1	47	ILE	H	H	9.190	0.002	1
541	1	47	ILE	HA	H	5.382	0.000	1
542	1	47	ILE	HB	H	2.137	0.006	1
543	1	47	ILE	HG12	H	1.792	0.005	2
544	1	47	ILE	HG13	H	1.167	0.004	2
545	1	47	ILE	HG21	H	0.965	0.004	1
546	1	47	ILE	HG22	H	0.965	0.004	1
547	1	47	ILE	HG23	H	0.965	0.004	1
548	1	47	ILE	HD11	H	0.844	0.001	1
549	1	47	ILE	HD12	H	0.844	0.001	1
550	1	47	ILE	HD13	H	0.844	0.001	1
551	1	47	ILE	C	C	175.960	0.001	1
552	1	47	ILE	CA	C	60.651	0.036	1
553	1	47	ILE	CB	C	39.484	0.065	1
554	1	47	ILE	CG1	C	27.751	0.042	1
555	1	47	ILE	CG2	C	18.012	0.058	1
556	1	47	ILE	CD1	C	13.412	0.033	1
557	1	47	ILE	N	N	121.110	0.038	1
558	1	48	ASN	H	H	9.776	0.002	1
559	1	48	ASN	HA	H	4.654	0.000	1
560	1	48	ASN	HB2	H	3.169	0.000	2
561	1	48	ASN	HB3	H	3.169	0.000	2
562	1	48	ASN	C	C	175.657	0.006	1
563	1	48	ASN	CA	C	54.179	0.055	1
564	1	48	ASN	CB	C	36.426	0.051	1
565	1	48	ASN	N	N	127.017	0.054	1
566	1	49	GLY	H	H	8.872	0.002	1
567	1	49	GLY	HA2	H	4.215	0.001	2
568	1	49	GLY	HA3	H	3.625	0.000	2
569	1	49	GLY	C	C	173.905	0.005	1
570	1	49	GLY	CA	C	45.572	0.038	1
571	1	49	GLY	N	N	103.138	0.095	1
572	1	50	THR	H	H	7.938	0.003	1
573	1	50	THR	HA	H	4.381	0.000	1
574	1	50	THR	HB	H	4.153	0.002	1
575	1	50	THR	HG21	H	0.803	0.001	1
576	1	50	THR	HG22	H	0.803	0.001	1
577	1	50	THR	HG23	H	0.803	0.001	1
578	1	50	THR	C	C	171.890	0.013	1
579	1	50	THR	CA	C	61.985	0.034	1
580	1	50	THR	CB	C	69.974	0.055	1
581	1	50	THR	CG2	C	20.575	0.000	1
582	1	50	THR	N	N	119.239	0.032	1
583	1	51	ASP	H	H	8.369	0.001	1
584	1	51	ASP	HA	H	4.335	0.010	1
585	1	51	ASP	HB2	H	2.802	0.014	2
586	1	51	ASP	HB3	H	2.573	0.006	2
587	1	51	ASP	C	C	175.150	0.006	1
588	1	51	ASP	CA	C	55.746	0.064	1
589	1	51	ASP	CB	C	41.600	0.077	1
590	1	51	ASP	N	N	126.179	0.064	1
591	1	52	TYR	H	H	9.116	0.001	1
592	1	52	TYR	HA	H	4.715	0.000	1
593	1	52	TYR	HB2	H	3.279	0.005	2
594	1	52	TYR	HB3	H	2.183	0.015	2
595	1	52	TYR	HD1	H	6.915	0.000	1
596	1	52	TYR	HD2	H	6.915	0.000	1
597	1	52	TYR	HE1	H	6.659	0.000	1
598	1	52	TYR	HE2	H	6.659	0.000	1
599	1	52	TYR	C	C	175.452	0.003	1
600	1	52	TYR	CA	C	57.243	0.042	1
601	1	52	TYR	CB	C	39.015	0.019	1
602	1	52	TYR	CD2	C	133.798	0.000	1
603	1	52	TYR	CE2	C	117.951	0.000	1
604	1	52	TYR	N	N	128.164	0.075	1
605	1	53	THR	H	H	8.564	0.002	1
606	1	53	THR	HA	H	3.509	0.006	1
607	1	53	THR	HB	H	4.047	0.001	1
608	1	53	THR	HG21	H	0.915	0.001	1
609	1	53	THR	HG22	H	0.915	0.001	1
610	1	53	THR	HG23	H	0.915	0.001	1
611	1	53	THR	C	C	174.755	0.031	1
612	1	53	THR	CA	C	66.927	0.054	1
613	1	53	THR	CB	C	68.230	0.060	1
614	1	53	THR	CG2	C	21.786	0.064	1
615	1	53	THR	N	N	119.665	0.031	1
616	1	54	ASN	H	H	7.960	0.002	1
617	1	54	ASN	HA	H	4.961	0.001	1
618	1	54	ASN	HB2	H	3.162	0.003	2
619	1	54	ASN	HB3	H	3.162	0.003	2
620	1	54	ASN	C	C	174.829	0.000	1
621	1	54	ASN	CA	C	54.449	0.046	1
622	1	54	ASN	CB	C	36.567	0.032	1
623	1	54	ASN	N	N	124.285	0.050	1
624	1	55	VAL	H	H	7.032	0.004	1
625	1	55	VAL	HA	H	5.013	0.001	1
626	1	55	VAL	HB	H	2.198	0.004	1
627	1	55	VAL	HG11	H	1.005	0.011	2
628	1	55	VAL	HG12	H	1.005	0.011	2
629	1	55	VAL	HG13	H	1.005	0.011	2
630	1	55	VAL	HG21	H	0.931	0.002	2
631	1	55	VAL	HG22	H	0.931	0.002	2
632	1	55	VAL	HG23	H	0.931	0.002	2
633	1	55	VAL	C	C	173.256	0.013	1
634	1	55	VAL	CA	C	59.784	0.028	1
635	1	55	VAL	CB	C	36.068	0.069	1
636	1	55	VAL	CG1	C	21.068	0.028	1
637	1	55	VAL	CG2	C	18.969	0.022	1
638	1	55	VAL	N	N	110.419	0.067	1
639	1	56	TRP	H	H	8.371	0.002	1
640	1	56	TRP	HA	H	5.113	0.010	1
641	1	56	TRP	HB2	H	2.852	0.003	2
642	1	56	TRP	HB3	H	3.339	0.003	2
643	1	56	TRP	HD1	H	7.016	0.009	1
644	1	56	TRP	HE1	H	10.148	0.015	1
645	1	56	TRP	HE3	H	7.458	0.000	1
646	1	56	TRP	HZ2	H	6.860	0.000	1
647	1	56	TRP	HZ3	H	7.208	0.000	1
648	1	56	TRP	HH2	H	6.982	0.000	1
649	1	56	TRP	C	C	176.942	0.020	1
650	1	56	TRP	CA	C	58.118	0.058	1
651	1	56	TRP	CB	C	31.732	0.046	1
652	1	56	TRP	CD1	C	126.630	0.000	1
653	1	56	TRP	CE3	C	121.543	0.000	1
654	1	56	TRP	CZ2	C	114.984	0.000	1
655	1	56	TRP	CZ3	C	121.472	0.000	1
656	1	56	TRP	CH2	C	124.363	0.000	1
657	1	56	TRP	N	N	126.216	0.059	1
658	1	56	TRP	NE1	N	131.215	0.032	1
659	1	57	VAL	H	H	8.909	0.003	1
660	1	57	VAL	HA	H	4.550	0.003	1
661	1	57	VAL	HB	H	1.853	0.011	1
662	1	57	VAL	HG11	H	0.802	0.000	2
663	1	57	VAL	HG12	H	0.802	0.000	2
664	1	57	VAL	HG13	H	0.802	0.000	2
665	1	57	VAL	HG21	H	0.550	0.002	2
666	1	57	VAL	HG22	H	0.550	0.002	2
667	1	57	VAL	HG23	H	0.550	0.002	2
668	1	57	VAL	C	C	172.514	0.003	1
669	1	57	VAL	CA	C	60.190	0.049	1
670	1	57	VAL	CB	C	34.999	0.053	1
671	1	57	VAL	CG1	C	20.712	0.000	1
672	1	57	VAL	CG2	C	19.069	0.005	1
673	1	57	VAL	N	N	128.202	0.072	1
674	1	58	ALA	H	H	8.367	0.001	1
675	1	58	ALA	HA	H	3.517	0.004	1
676	1	58	ALA	HB1	H	0.778	0.002	1
677	1	58	ALA	HB2	H	0.778	0.002	1
678	1	58	ALA	HB3	H	0.778	0.002	1
679	1	58	ALA	C	C	177.856	0.004	1
680	1	58	ALA	CA	C	52.009	0.038	1
681	1	58	ALA	CB	C	17.761	0.014	1
682	1	58	ALA	N	N	130.048	0.080	1
683	1	59	GLN	H	H	7.958	0.002	1
684	1	59	GLN	HA	H	3.129	0.015	1
685	1	59	GLN	HB2	H	1.553	0.003	2
686	1	59	GLN	HB3	H	1.269	0.016	2
687	1	59	GLN	HG2	H	1.007	0.011	2
688	1	59	GLN	HG3	H	0.588	0.007	2
689	1	59	GLN	HE21	H	7.780	0.000	2
690	1	59	GLN	HE22	H	5.022	0.000	2
691	1	59	GLN	C	C	178.100	0.018	1
692	1	59	GLN	CA	C	59.446	0.040	1
693	1	59	GLN	CB	C	27.789	0.056	1
694	1	59	GLN	CG	C	34.419	0.109	1
695	1	59	GLN	N	N	121.839	0.064	1
696	1	59	GLN	NE2	N	111.085	0.007	1
697	1	60	HIS	H	H	7.930	0.003	1
698	1	60	HIS	HA	H	4.383	0.007	1
699	1	60	HIS	HB2	H	2.760	0.003	2
700	1	60	HIS	HB3	H	2.460	0.004	2
701	1	60	HIS	HD2	H	6.656	0.000	1
702	1	60	HIS	HE1	H	8.412	0.000	1
703	1	60	HIS	C	C	175.661	0.005	1
704	1	60	HIS	CA	C	57.869	0.031	1
705	1	60	HIS	CB	C	27.468	0.046	1
706	1	60	HIS	CD2	C	120.954	0.000	1
707	1	60	HIS	CE1	C	136.238	0.000	1
708	1	60	HIS	N	N	110.955	0.050	1
709	1	61	GLN	H	H	7.154	0.003	1
710	1	61	GLN	HA	H	4.281	0.003	1
711	1	61	GLN	HB2	H	2.196	0.005	2
712	1	61	GLN	HB3	H	2.048	0.011	2
713	1	61	GLN	HG2	H	1.757	0.003	2
714	1	61	GLN	HG3	H	1.757	0.003	2
715	1	61	GLN	HE21	H	7.742	0.003	2
716	1	61	GLN	HE22	H	7.165	0.004	2
717	1	61	GLN	C	C	175.195	0.009	1
718	1	61	GLN	CA	C	56.209	0.089	1
719	1	61	GLN	CB	C	29.619	0.085	1
720	1	61	GLN	CG	C	35.557	0.055	1
721	1	61	GLN	CD	C	180.199	0.001	1
722	1	61	GLN	N	N	119.054	0.043	1
723	1	61	GLN	NE2	N	112.043	0.040	1
724	1	62	ILE	H	H	7.871	0.003	1
725	1	62	ILE	HA	H	4.624	0.010	1
726	1	62	ILE	HB	H	2.167	0.014	1
727	1	62	ILE	HG12	H	1.352	0.003	2
728	1	62	ILE	HG13	H	0.681	0.002	2
729	1	62	ILE	HG21	H	1.049	0.002	1
730	1	62	ILE	HG22	H	1.049	0.002	1
731	1	62	ILE	HG23	H	1.049	0.002	1
732	1	62	ILE	HD11	H	0.263	0.002	1
733	1	62	ILE	HD12	H	0.263	0.002	1
734	1	62	ILE	HD13	H	0.263	0.002	1
735	1	62	ILE	C	C	173.975	0.000	1
736	1	62	ILE	CA	C	58.710	0.074	1
737	1	62	ILE	CB	C	39.140	0.087	1
738	1	62	ILE	CG1	C	25.404	0.054	1
739	1	62	ILE	CG2	C	17.332	0.042	1
740	1	62	ILE	CD1	C	14.587	0.113	1
741	1	62	ILE	N	N	122.356	0.072	1
742	1	63	PRO	HA	H	2.915	0.002	1
743	1	63	PRO	HB2	H	1.989	0.003	2
744	1	63	PRO	HB3	H	1.622	0.001	2
745	1	63	PRO	HG2	H	1.880	0.008	2
746	1	63	PRO	HG3	H	1.740	0.004	2
747	1	63	PRO	HD2	H	4.087	0.002	2
748	1	63	PRO	HD3	H	3.817	0.000	2
749	1	63	PRO	C	C	176.922	0.000	1
750	1	63	PRO	CA	C	63.088	0.045	1
751	1	63	PRO	CB	C	32.073	0.098	1
752	1	63	PRO	CG	C	26.681	0.049	1
753	1	63	PRO	CD	C	51.073	0.003	1
754	1	64	ALA	H	H	8.288	0.002	1
755	1	64	ALA	HA	H	1.903	0.021	1
756	1	64	ALA	HB1	H	0.209	0.001	1
757	1	64	ALA	HB2	H	0.209	0.001	1
758	1	64	ALA	HB3	H	0.209	0.001	1
759	1	64	ALA	C	C	177.904	0.005	1
760	1	64	ALA	CA	C	51.855	0.039	1
761	1	64	ALA	CB	C	18.262	0.024	1
762	1	64	ALA	N	N	123.742	0.054	1
763	1	65	ALA	H	H	8.000	0.002	1
764	1	65	ALA	HA	H	4.339	0.002	1
765	1	65	ALA	HB1	H	1.597	0.001	1
766	1	65	ALA	HB2	H	1.597	0.001	1
767	1	65	ALA	HB3	H	1.597	0.001	1
768	1	65	ALA	C	C	179.601	0.036	1
769	1	65	ALA	CA	C	51.816	0.014	1
770	1	65	ALA	CB	C	18.489	0.034	1
771	1	65	ALA	N	N	121.248	0.041	1
772	1	66	SER	H	H	8.765	0.002	1
773	1	66	SER	HA	H	4.004	0.001	1
774	1	66	SER	HB2	H	3.885	0.003	2
775	1	66	SER	HB3	H	3.885	0.003	2
776	1	66	SER	C	C	174.166	0.009	1
777	1	66	SER	CA	C	61.453	0.052	1
778	1	66	SER	CB	C	62.790	0.050	1
779	1	66	SER	N	N	116.209	0.096	1
780	1	67	ASP	H	H	7.670	0.003	1
781	1	67	ASP	HA	H	4.506	0.001	1
782	1	67	ASP	HB2	H	3.087	0.004	2
783	1	67	ASP	HB3	H	2.511	0.004	2
784	1	67	ASP	C	C	176.890	0.004	1
785	1	67	ASP	CA	C	52.724	0.054	1
786	1	67	ASP	CB	C	40.263	0.045	1
787	1	67	ASP	N	N	117.806	0.025	1
788	1	68	GLY	H	H	8.017	0.003	1
789	1	68	GLY	HA2	H	4.027	0.002	2
790	1	68	GLY	HA3	H	3.153	0.001	2
791	1	68	GLY	C	C	172.180	0.004	1
792	1	68	GLY	CA	C	44.982	0.032	1
793	1	68	GLY	N	N	107.268	0.075	1
794	1	69	TYR	H	H	7.462	0.004	1
795	1	69	TYR	HA	H	4.318	0.004	1
796	1	69	TYR	HB2	H	2.950	0.000	2
797	1	69	TYR	HB3	H	1.654	0.001	2
798	1	69	TYR	HD1	H	5.993	0.000	1
799	1	69	TYR	HD2	H	5.993	0.000	1
800	1	69	TYR	HE1	H	5.583	0.000	1
801	1	69	TYR	HE2	H	5.583	0.000	1
802	1	69	TYR	C	C	174.360	0.089	1
803	1	69	TYR	CA	C	57.874	0.041	1
804	1	69	TYR	CB	C	41.805	0.022	1
805	1	69	TYR	CD1	C	130.963	0.000	1
806	1	69	TYR	CE2	C	129.127	0.000	1
807	1	69	TYR	N	N	115.861	0.027	1
808	1	70	TRP	H	H	8.817	0.002	1
809	1	70	TRP	HA	H	4.536	0.005	1
810	1	70	TRP	HB2	H	1.811	0.002	2
811	1	70	TRP	HB3	H	2.332	0.002	2
812	1	70	TRP	HD1	H	6.084	0.013	1
813	1	70	TRP	HE1	H	9.885	0.000	1
814	1	70	TRP	HE3	H	7.822	0.000	1
815	1	70	TRP	HZ2	H	7.607	0.000	1
816	1	70	TRP	HZ3	H	6.877	0.000	1
817	1	70	TRP	HH2	H	6.741	0.000	1
818	1	70	TRP	C	C	174.191	0.025	1
819	1	70	TRP	CA	C	59.600	0.079	1
820	1	70	TRP	CB	C	30.749	0.068	1
821	1	70	TRP	CD1	C	126.026	0.000	1
822	1	70	TRP	CE3	C	120.909	0.000	1
823	1	70	TRP	CZ2	C	116.884	0.000	1
824	1	70	TRP	CZ3	C	125.954	0.000	1
825	1	70	TRP	CH2	C	124.382	0.000	1
826	1	70	TRP	N	N	118.934	0.030	1
827	1	70	TRP	NE1	N	130.128	0.008	1
828	1	71	TYR	H	H	8.638	0.002	1
829	1	71	TYR	HA	H	4.464	0.003	1
830	1	71	TYR	HB2	H	2.898	0.012	2
831	1	71	TYR	HB3	H	2.556	0.013	2
832	1	71	TYR	HD1	H	6.553	0.000	1
833	1	71	TYR	HD2	H	6.553	0.000	1
834	1	71	TYR	HE1	H	6.558	0.000	1
835	1	71	TYR	HE2	H	6.558	0.000	1
836	1	71	TYR	C	C	175.751	0.012	1
837	1	71	TYR	CA	C	58.442	0.035	1
838	1	71	TYR	CB	C	38.158	0.045	1
839	1	71	TYR	CD2	C	130.260	0.000	1
840	1	71	TYR	CE2	C	117.978	0.000	1
841	1	71	TYR	N	N	122.166	0.061	1
842	1	72	ILE	H	H	10.254	0.003	1
843	1	72	ILE	HA	H	5.141	0.004	1
844	1	72	ILE	HB	H	2.211	0.003	1
845	1	72	ILE	HG12	H	1.656	0.004	2
846	1	72	ILE	HG13	H	1.057	0.002	2
847	1	72	ILE	HG21	H	1.150	0.001	1
848	1	72	ILE	HG22	H	1.150	0.001	1
849	1	72	ILE	HG23	H	1.150	0.001	1
850	1	72	ILE	HD11	H	0.864	0.002	1
851	1	72	ILE	HD12	H	0.864	0.002	1
852	1	72	ILE	HD13	H	0.864	0.002	1
853	1	72	ILE	C	C	173.326	0.023	1
854	1	72	ILE	CA	C	61.305	0.040	1
855	1	72	ILE	CB	C	41.441	0.070	1
856	1	72	ILE	CG1	C	28.898	0.043	1
857	1	72	ILE	CG2	C	19.732	0.028	1
858	1	72	ILE	CD1	C	15.580	0.010	1
859	1	72	ILE	N	N	127.251	0.079	1
860	1	73	HIS	H	H	9.544	0.002	1
861	1	73	HIS	HA	H	5.410	0.001	1
862	1	73	HIS	HB2	H	3.288	0.004	2
863	1	73	HIS	HB3	H	3.120	0.003	2
864	1	73	HIS	C	C	171.299	0.019	1
865	1	73	HIS	CA	C	51.567	0.052	1
866	1	73	HIS	CB	C	31.251	0.021	1
867	1	73	HIS	N	N	127.292	0.068	1
868	1	74	TYR	H	H	8.530	0.003	1
869	1	74	TYR	HA	H	4.780	0.017	1
870	1	74	TYR	HB2	H	2.479	0.002	2
871	1	74	TYR	HB3	H	2.156	0.002	2
872	1	74	TYR	HD1	H	6.551	0.000	1
873	1	74	TYR	HD2	H	6.551	0.000	1
874	1	74	TYR	HE1	H	6.406	0.000	1
875	1	74	TYR	HE2	H	6.406	0.000	1
876	1	74	TYR	C	C	174.332	0.030	1
877	1	74	TYR	CA	C	55.944	0.030	1
878	1	74	TYR	CB	C	44.439	0.027	1
879	1	74	TYR	CD2	C	132.468	0.000	1
880	1	74	TYR	CE2	C	117.974	0.000	1
881	1	74	TYR	N	N	130.788	0.093	1
882	1	75	LYS	H	H	8.679	0.001	1
883	1	75	LYS	HA	H	4.978	0.003	1
884	1	75	LYS	HB2	H	1.646	0.002	2
885	1	75	LYS	HB3	H	1.146	0.002	2
886	1	75	LYS	HG2	H	1.068	0.025	2
887	1	75	LYS	HG3	H	1.010	0.023	2
888	1	75	LYS	HD2	H	1.462	0.006	2
889	1	75	LYS	HD3	H	1.341	0.005	2
890	1	75	LYS	HE2	H	2.771	0.004	2
891	1	75	LYS	HE3	H	2.716	0.013	2
892	1	75	LYS	C	C	174.578	0.002	1
893	1	75	LYS	CA	C	56.430	0.059	1
894	1	75	LYS	CB	C	36.859	0.085	1
895	1	75	LYS	CG	C	25.613	0.056	1
896	1	75	LYS	CD	C	29.556	0.032	1
897	1	75	LYS	CE	C	41.844	0.049	1
898	1	75	LYS	N	N	126.369	0.063	1
899	1	76	SER	H	H	8.913	0.001	1
900	1	76	SER	HA	H	4.472	0.002	1
901	1	76	SER	HB2	H	3.512	0.016	2
902	1	76	SER	HB3	H	3.539	0.011	2
903	1	76	SER	C	C	175.441	0.006	1
904	1	76	SER	CA	C	56.422	0.000	1
905	1	76	SER	CB	C	65.935	0.029	1
906	1	76	SER	N	N	119.334	0.040	1
907	1	77	GLY	H	H	9.529	0.001	1
908	1	77	GLY	HA2	H	4.369	0.002	2
909	1	77	GLY	HA3	H	3.832	0.007	2
910	1	77	GLY	C	C	173.872	0.002	1
911	1	77	GLY	CA	C	44.967	0.035	1
912	1	77	GLY	N	N	118.691	0.029	1
913	1	78	VAL	H	H	7.638	0.004	1
914	1	78	VAL	HA	H	4.509	0.003	1
915	1	78	VAL	HB	H	0.430	0.003	1
916	1	78	VAL	HG11	H	0.595	0.003	2
917	1	78	VAL	HG12	H	0.595	0.003	2
918	1	78	VAL	HG13	H	0.595	0.003	2
919	1	78	VAL	HG21	H	0.314	0.002	2
920	1	78	VAL	HG22	H	0.314	0.002	2
921	1	78	VAL	HG23	H	0.314	0.002	2
922	1	78	VAL	C	C	177.104	0.000	1
923	1	78	VAL	CA	C	58.570	0.077	1
924	1	78	VAL	CB	C	35.747	0.012	1
925	1	78	VAL	CG1	C	22.160	0.064	1
926	1	78	VAL	CG2	C	17.168	0.020	1
927	1	78	VAL	N	N	110.634	0.048	1
928	1	79	SER	H	H	8.572	0.000	1
929	1	79	SER	HA	H	4.088	0.001	1
930	1	79	SER	HB2	H	3.883	0.018	2
931	1	79	SER	HB3	H	3.883	0.018	2
932	1	79	SER	C	C	173.591	0.000	1
933	1	79	SER	CA	C	60.813	0.036	1
934	1	79	SER	CB	C	62.735	0.051	1
935	1	79	SER	N	N	118.159	0.025	1
936	1	80	TRP	H	H	6.443	0.005	1
937	1	80	TRP	HA	H	4.962	0.001	1
938	1	80	TRP	HB2	H	3.461	0.017	2
939	1	80	TRP	HB3	H	3.344	0.005	2
940	1	80	TRP	HD1	H	7.044	0.002	1
941	1	80	TRP	HE1	H	10.129	0.004	1
942	1	80	TRP	HE3	H	7.630	0.000	1
943	1	80	TRP	HZ2	H	7.658	0.000	1
944	1	80	TRP	HZ3	H	7.193	0.000	1
945	1	80	TRP	HH2	H	7.391	0.000	1
946	1	80	TRP	C	C	176.228	0.003	1
947	1	80	TRP	CA	C	55.963	0.038	1
948	1	80	TRP	CB	C	26.812	0.042	1
949	1	80	TRP	CD1	C	128.475	0.000	1
950	1	80	TRP	CE3	C	120.737	0.000	1
951	1	80	TRP	CZ2	C	115.169	0.000	1
952	1	80	TRP	CZ3	C	122.312	0.000	1
953	1	80	TRP	CH2	C	124.485	0.000	1
954	1	80	TRP	N	N	114.568	0.044	1
955	1	80	TRP	NE1	N	129.337	0.003	1
956	1	81	GLY	H	H	7.081	0.004	1
957	1	81	GLY	HA2	H	4.176	0.008	2
958	1	81	GLY	HA3	H	3.656	0.007	2
959	1	81	GLY	C	C	172.901	0.023	1
960	1	81	GLY	CA	C	46.764	0.030	1
961	1	81	GLY	N	N	110.175	0.052	1
962	1	82	HIS	H	H	8.272	0.002	1
963	1	82	HIS	HA	H	5.691	0.006	1
964	1	82	HIS	HB2	H	2.746	0.008	2
965	1	82	HIS	HB3	H	1.119	0.010	2
966	1	82	HIS	C	C	173.129	0.017	1
967	1	82	HIS	CA	C	55.203	0.041	1
968	1	82	HIS	CB	C	32.250	0.051	1
969	1	82	HIS	N	N	122.767	0.038	1
970	1	83	VAL	H	H	8.312	0.002	1
971	1	83	VAL	HA	H	4.734	0.005	1
972	1	83	VAL	HB	H	2.254	0.004	1
973	1	83	VAL	HG11	H	1.077	0.003	2
974	1	83	VAL	HG12	H	1.077	0.003	2
975	1	83	VAL	HG13	H	1.077	0.003	2
976	1	83	VAL	HG21	H	1.043	0.006	2
977	1	83	VAL	HG22	H	1.043	0.006	2
978	1	83	VAL	HG23	H	1.043	0.006	2
979	1	83	VAL	C	C	170.559	0.004	1
980	1	83	VAL	CA	C	59.023	0.035	1
981	1	83	VAL	CB	C	35.661	0.052	1
982	1	83	VAL	CG1	C	22.671	0.037	1
983	1	83	VAL	CG2	C	21.081	0.007	1
984	1	83	VAL	N	N	122.436	0.068	1
985	1	84	GLU	H	H	8.646	0.002	1
986	1	84	GLU	HA	H	4.861	0.002	1
987	1	84	GLU	HB2	H	1.850	0.018	2
988	1	84	GLU	HB3	H	1.996	0.000	2
989	1	84	GLU	HG2	H	2.218	0.006	2
990	1	84	GLU	HG3	H	2.218	0.006	2
991	1	84	GLU	C	C	172.832	0.002	1
992	1	84	GLU	CA	C	54.534	0.036	1
993	1	84	GLU	CB	C	33.797	0.069	1
994	1	84	GLU	CG	C	36.497	0.069	1
995	1	84	GLU	N	N	121.026	0.035	1
996	1	85	ILE	H	H	8.868	0.001	1
997	1	85	ILE	HA	H	4.251	0.001	1
998	1	85	ILE	HB	H	1.685	0.002	1
999	1	85	ILE	HG12	H	0.944	0.003	2
1000	1	85	ILE	HG13	H	1.456	0.003	2
1001	1	85	ILE	HG21	H	0.437	0.001	1
1002	1	85	ILE	HG22	H	0.437	0.001	1
1003	1	85	ILE	HG23	H	0.437	0.001	1
1004	1	85	ILE	HD11	H	0.695	0.002	1
1005	1	85	ILE	HD12	H	0.695	0.002	1
1006	1	85	ILE	HD13	H	0.695	0.002	1
1007	1	85	ILE	C	C	174.732	0.008	1
1008	1	85	ILE	CA	C	60.982	0.038	1
1009	1	85	ILE	CB	C	40.141	0.061	1
1010	1	85	ILE	CG1	C	27.138	0.027	1
1011	1	85	ILE	CG2	C	20.029	0.039	1
1012	1	85	ILE	CD1	C	13.698	0.045	1
1013	1	85	ILE	N	N	121.955	0.036	1
1014	1	86	LYS	H	H	7.126	0.003	1
1015	1	86	LYS	HA	H	3.943	0.002	1
1016	1	86	LYS	HB2	H	1.866	0.006	2
1017	1	86	LYS	HB3	H	1.076	0.001	2
1018	1	86	LYS	HG2	H	0.602	0.001	2
1019	1	86	LYS	HG3	H	0.921	0.002	2
1020	1	86	LYS	HD2	H	1.445	0.008	2
1021	1	86	LYS	HD3	H	1.430	0.015	2
1022	1	86	LYS	HE2	H	2.944	0.002	2
1023	1	86	LYS	HE3	H	2.835	0.000	2
1024	1	86	LYS	C	C	179.989	0.000	1
1025	1	86	LYS	CA	C	56.085	0.058	1
1026	1	86	LYS	CB	C	33.614	0.049	1
1027	1	86	LYS	CG	C	23.796	0.085	1
1028	1	86	LYS	CD	C	27.339	0.025	1
1029	1	86	LYS	CE	C	42.114	0.028	1
1030	1	86	LYS	N	N	128.344	0.070	1

LACS Plot; CA

Referencing offset: 0.26 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	internal	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

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LACS Plot; CB

Referencing offset: 0.26 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	internal	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

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LACS Plot; HA

Referencing offset: -0.02 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	internal	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

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LACS Plot; CO

Referencing offset: 0.73 ppm, Outliers: 4 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	internal	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

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Calculated from 20 models in PDB: 6FFU, Strand ID: A Detail

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Release date

2019-01-22

Citation

NMR Structure Determinations of Small Proteins Using only One Fractionally 20% ¹³C- and Uniformly 100% ¹⁵N-Labeled Sample
Heikkinen, H.A., Backlund, S.M., Iwai, H.
Molecules (2021), 26, 747-747, PubMed 33535444 , DOI 10.3390/molecules26030747 , Abstract