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BMRB: 36771

9VR0

NMR solution structure of termini-truncated oxidized cytochrome c552 from Thioalkalivibrio paradoxus

Authors

Britikov, V.V., Britikova, E.V., Rakitina, T.V., Dergousova, N.I., Tikhonova, T.V., Popov, V.O., Bocharov, E.V.

Assembly

Cytochrome c552

Entity

1. Cytochrome c552 (polymer, Thiol state: all other bound), 125 monomers, 13748.90 Da Detail

MGSGWEVPEA EIHRENPIPP DARSLDQGGV LYAEHCVRCH GETLRGDGPD AHDLDPPVAD LVEHAPHHSD GDLAYRVRIG RGPMPGFGDA LDERDIWDLV NFMRDRAQGA ALAGTNGLEH HHHHH

2. HEME C (non-polymer, Thiol state: not present), 618.503 Da

Total weight

14367.403 Da

Max. entity weight

13748.9 Da

Entity Connection

metal coordination 2, covalent 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	covalent	sing	1:CYS36:SG	2:HEC1:CAB
2	covalent	sing	1:CYS39:SG	2:HEC1:CAC
3	metal coordination	sing	1:HIS40:NE2	2:HEC1:FE
4	metal coordination	sing	1:MET84:SD	2:HEC1:FE

Source organism

Thioalkalivibrio paradoxus ARh 1

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 668, ¹³C: 407, ¹⁵N: 109 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	4	GLY	H	H	8.336	0.001	1
2	1	4	GLY	HA2	H	4.011	0.016	2
3	1	4	GLY	HA3	H	3.891	0.002	2
4	1	4	GLY	C	C	176.354	0.002	1
5	1	4	GLY	CA	C	45.537	0.002	1
6	1	4	GLY	N	N	114.216	0.002	1
7	1	5	TRP	H	H	8.470	0.005	1
8	1	5	TRP	HA	H	4.562	0.009	1
9	1	5	TRP	HB2	H	3.317	0.012	2
10	1	5	TRP	HB3	H	3.036	0.009	2
11	1	5	TRP	HE1	H	10.343	0.002	1
12	1	5	TRP	C	C	173.664	0.002	1
13	1	5	TRP	CA	C	57.617	0.001	1
14	1	5	TRP	CB	C	29.736	0.021	1
15	1	5	TRP	N	N	122.739	0.004	1
16	1	5	TRP	NE1	N	129.441	0.002	1
17	1	6	GLU	H	H	9.037	0.005	1
18	1	6	GLU	HA	H	4.498	0.011	1
19	1	6	GLU	HB2	H	2.074	0.008	2
20	1	6	GLU	HB3	H	2.102	0.007	2
21	1	6	GLU	HG2	H	2.300	0.003	2
22	1	6	GLU	HG3	H	2.190	0.001	2
23	1	6	GLU	C	C	176.075	0.002	1
24	1	6	GLU	CA	C	55.893	0.017	1
25	1	6	GLU	CB	C	29.883	0.001	1
26	1	6	GLU	CG	C	36.321	0.001	1
27	1	6	GLU	N	N	125.945	0.012	1
28	1	7	VAL	H	H	8.287	0.003	1
29	1	7	VAL	HA	H	4.231	0.003	1
30	1	7	VAL	HB	H	1.784	0.008	1
31	1	7	VAL	HG11	H	0.622	0.006	2
32	1	7	VAL	HG12	H	0.622	0.006	2
33	1	7	VAL	HG13	H	0.622	0.006	2
34	1	7	VAL	HG21	H	0.929	0.016	2
35	1	7	VAL	HG22	H	0.929	0.016	2
36	1	7	VAL	HG23	H	0.929	0.016	2
37	1	7	VAL	C	C	175.075	0.002	1
38	1	7	VAL	CA	C	59.727	0.050	1
39	1	7	VAL	CB	C	34.092	0.011	1
40	1	7	VAL	CG1	C	20.364	0.025	2
41	1	7	VAL	CG2	C	20.429	0.001	2
42	1	7	VAL	N	N	125.727	0.012	1
43	1	8	PRO	HA	H	4.396	0.005	1
44	1	8	PRO	HB2	H	2.546	0.009	2
45	1	8	PRO	HB3	H	1.714	0.006	2
46	1	8	PRO	HD2	H	2.577	0.010	2
47	1	8	PRO	HD3	H	3.796	0.004	2
48	1	8	PRO	CA	C	62.887	0.010	1
49	1	8	PRO	CB	C	32.678	0.038	1
50	1	8	PRO	CD	C	51.253	0.017	1
51	1	9	GLU	H	H	8.888	0.013	1
52	1	9	GLU	HA	H	3.838	0.007	1
53	1	9	GLU	HB2	H	2.084	0.007	2
54	1	9	GLU	HB3	H	2.044	0.001	2
55	1	9	GLU	HG2	H	2.321	0.006	2
56	1	9	GLU	HG3	H	2.363	0.001	2
57	1	9	GLU	C	C	178.052	0.002	1
58	1	9	GLU	CA	C	60.254	0.036	1
59	1	9	GLU	CB	C	29.626	0.001	1
60	1	9	GLU	CG	C	36.500	0.002	1
61	1	9	GLU	N	N	126.268	0.008	1
62	1	10	ALA	H	H	8.714	0.001	1
63	1	10	ALA	HA	H	4.082	0.009	1
64	1	10	ALA	HB1	H	1.402	0.012	1
65	1	10	ALA	HB2	H	1.402	0.012	1
66	1	10	ALA	HB3	H	1.402	0.012	1
67	1	10	ALA	C	C	177.856	0.002	1
68	1	10	ALA	CA	C	54.756	0.022	1
69	1	10	ALA	CB	C	18.682	0.006	1
70	1	10	ALA	N	N	117.466	0.025	1
71	1	11	GLU	H	H	7.283	0.005	1
72	1	11	GLU	HA	H	4.285	0.010	1
73	1	11	GLU	HB2	H	1.815	0.015	2
74	1	11	GLU	HB3	H	1.571	0.008	2
75	1	11	GLU	HG2	H	2.123	0.019	2
76	1	11	GLU	HG3	H	2.123	0.019	2
77	1	11	GLU	C	C	180.368	0.002	1
78	1	11	GLU	CA	C	56.912	0.041	1
79	1	11	GLU	CB	C	28.398	0.018	1
80	1	11	GLU	CG	C	35.007	0.036	1
81	1	11	GLU	N	N	112.620	0.006	1
82	1	12	ILE	H	H	7.315	0.008	1
83	1	12	ILE	HA	H	3.226	0.007	1
84	1	12	ILE	HB	H	1.703	0.007	1
85	1	12	ILE	HG12	H	0.871	0.012	2
86	1	12	ILE	HG13	H	1.413	0.013	2
87	1	12	ILE	HG21	H	0.654	0.009	1
88	1	12	ILE	HG22	H	0.654	0.009	1
89	1	12	ILE	HG23	H	0.654	0.009	1
90	1	12	ILE	HD11	H	0.800	0.004	1
91	1	12	ILE	HD12	H	0.800	0.004	1
92	1	12	ILE	HD13	H	0.800	0.004	1
93	1	12	ILE	C	C	178.068	0.002	1
94	1	12	ILE	CA	C	64.948	0.012	1
95	1	12	ILE	CB	C	37.745	0.026	1
96	1	12	ILE	CG1	C	28.942	0.009	1
97	1	12	ILE	CG2	C	16.617	0.023	1
98	1	12	ILE	CD1	C	13.424	0.021	1
99	1	12	ILE	N	N	117.800	0.019	1
100	1	13	HIS	H	H	7.261	0.005	1
101	1	13	HIS	HA	H	4.682	0.028	1
102	1	13	HIS	HB2	H	3.443	0.007	2
103	1	13	HIS	HB3	H	2.863	0.006	2
104	1	13	HIS	C	C	178.852	0.002	1
105	1	13	HIS	CA	C	55.744	0.001	1
106	1	13	HIS	CB	C	30.072	0.033	1
107	1	13	HIS	N	N	114.162	0.011	1
108	1	14	ARG	H	H	7.154	0.015	1
109	1	14	ARG	HA	H	4.103	0.006	1
110	1	14	ARG	HB2	H	2.088	0.012	2
111	1	14	ARG	HB3	H	2.069	0.006	2
112	1	14	ARG	HG2	H	1.799	0.010	2
113	1	14	ARG	HG3	H	1.890	0.004	2
114	1	14	ARG	HD2	H	3.435	0.009	2
115	1	14	ARG	HD3	H	3.661	0.002	2
116	1	14	ARG	C	C	174.136	0.002	1
117	1	14	ARG	CA	C	57.710	0.040	1
118	1	14	ARG	CB	C	30.947	0.005	1
119	1	14	ARG	CG	C	27.226	0.003	1
120	1	14	ARG	CD	C	43.728	0.020	1
121	1	14	ARG	N	N	123.732	0.013	1
122	1	15	GLU	H	H	8.569	0.004	1
123	1	15	GLU	HA	H	4.004	0.003	1
124	1	15	GLU	HB2	H	1.747	0.009	2
125	1	15	GLU	HB3	H	1.749	0.009	2
126	1	15	GLU	HG2	H	1.997	0.010	2
127	1	15	GLU	HG3	H	2.176	0.013	2
128	1	15	GLU	C	C	175.635	0.002	1
129	1	15	GLU	CA	C	56.086	0.026	1
130	1	15	GLU	CB	C	30.677	0.023	1
131	1	15	GLU	CG	C	36.374	0.017	1
132	1	15	GLU	N	N	127.534	0.007	1
133	1	16	ASN	H	H	8.299	0.004	1
134	1	16	ASN	HA	H	2.377	0.003	1
135	1	16	ASN	HB2	H	2.184	0.010	2
136	1	16	ASN	HB3	H	2.778	0.010	2
137	1	16	ASN	HD21	H	7.436	0.019	1
138	1	16	ASN	HD22	H	6.069	0.008	1
139	1	16	ASN	C	C	174.727	0.002	1
140	1	16	ASN	CA	C	48.544	0.038	1
141	1	16	ASN	CB	C	39.620	0.020	1
142	1	16	ASN	N	N	122.178	0.006	1
143	1	16	ASN	ND2	N	105.278	0.003	1
144	1	17	PRO	HA	H	4.298	0.002	1
145	1	17	PRO	HB2	H	1.874	0.004	2
146	1	17	PRO	HB3	H	1.874	0.004	2
147	1	17	PRO	HG2	H	1.803	0.012	2
148	1	17	PRO	HG3	H	1.340	0.026	2
149	1	17	PRO	HD2	H	1.468	0.003	2
150	1	17	PRO	HD3	H	3.243	0.006	2
151	1	17	PRO	CA	C	62.794	0.001	1
152	1	17	PRO	CB	C	32.301	0.041	1
153	1	17	PRO	CG	C	25.280	0.007	1
154	1	17	PRO	CD	C	48.334	0.008	1
155	1	18	ILE	H	H	7.858	0.001	1
156	1	18	ILE	HA	H	4.352	0.004	1
157	1	18	ILE	HB	H	2.188	0.011	1
158	1	18	ILE	HG12	H	1.376	0.009	2
159	1	18	ILE	HG13	H	1.376	0.011	2
160	1	18	ILE	HG21	H	0.801	0.003	1
161	1	18	ILE	HG22	H	0.801	0.003	1
162	1	18	ILE	HG23	H	0.801	0.003	1
163	1	18	ILE	HD11	H	0.640	0.007	1
164	1	18	ILE	HD12	H	0.640	0.007	1
165	1	18	ILE	HD13	H	0.640	0.007	1
166	1	18	ILE	C	C	175.676	0.002	1
167	1	18	ILE	CA	C	55.158	0.001	1
168	1	18	ILE	CB	C	36.310	0.001	1
169	1	18	ILE	CG1	C	27.628	0.001	1
170	1	18	ILE	CG2	C	16.263	0.027	1
171	1	18	ILE	CD1	C	8.763	0.016	1
172	1	18	ILE	N	N	124.469	0.011	1
173	1	20	PRO	HA	H	4.568	0.012	1
174	1	20	PRO	HB2	H	2.313	0.009	2
175	1	20	PRO	HB3	H	2.313	0.009	2
176	1	20	PRO	HD2	H	3.620	0.002	2
177	1	20	PRO	HD3	H	3.506	0.004	2
178	1	20	PRO	CA	C	61.704	0.015	1
179	1	20	PRO	CB	C	28.028	0.001	1
180	1	20	PRO	CD	C	49.508	0.032	1
181	1	21	ASP	H	H	8.245	0.004	1
182	1	21	ASP	HA	H	4.474	0.010	1
183	1	21	ASP	HB2	H	3.118	0.008	2
184	1	21	ASP	HB3	H	2.541	0.010	2
185	1	21	ASP	C	C	174.871	0.002	1
186	1	21	ASP	CA	C	51.801	0.008	1
187	1	21	ASP	CB	C	41.323	0.032	1
188	1	21	ASP	N	N	123.068	0.012	1
189	1	22	ALA	H	H	8.069	0.004	1
190	1	22	ALA	HA	H	3.924	0.006	1
191	1	22	ALA	HB1	H	1.373	0.003	1
192	1	22	ALA	HB2	H	1.373	0.003	1
193	1	22	ALA	HB3	H	1.373	0.003	1
194	1	22	ALA	C	C	174.811	0.002	1
195	1	22	ALA	CA	C	55.676	0.025	1
196	1	22	ALA	CB	C	18.144	0.013	1
197	1	22	ALA	N	N	119.358	0.005	1
198	1	23	ARG	H	H	7.614	0.008	1
199	1	23	ARG	HA	H	3.897	0.009	1
200	1	23	ARG	HB2	H	1.859	0.002	2
201	1	23	ARG	HB3	H	1.734	0.005	2
202	1	23	ARG	HG2	H	1.621	0.003	2
203	1	23	ARG	HG3	H	1.582	0.007	2
204	1	23	ARG	HD2	H	2.991	0.011	2
205	1	23	ARG	HD3	H	3.298	0.014	2
206	1	23	ARG	C	C	179.811	0.002	1
207	1	23	ARG	CA	C	59.446	0.029	1
208	1	23	ARG	CB	C	27.703	0.001	1
209	1	23	ARG	CG	C	24.169	0.001	1
210	1	23	ARG	CD	C	41.586	0.065	1
211	1	23	ARG	N	N	116.884	0.005	1
212	1	24	SER	H	H	7.938	0.010	1
213	1	24	SER	HA	H	3.836	0.005	1
214	1	24	SER	HB2	H	4.069	0.015	2
215	1	24	SER	HB3	H	3.941	0.006	2
216	1	24	SER	C	C	178.495	0.002	1
217	1	24	SER	CA	C	61.153	0.012	1
218	1	24	SER	CB	C	65.212	0.028	1
219	1	24	SER	N	N	113.699	0.005	1
220	1	25	LEU	H	H	8.263	0.009	1
221	1	25	LEU	HA	H	3.946	0.011	1
222	1	25	LEU	HB2	H	1.483	0.009	2
223	1	25	LEU	HB3	H	1.749	0.018	2
224	1	25	LEU	HG	H	1.729	0.006	1
225	1	25	LEU	HD11	H	0.671	0.012	2
226	1	25	LEU	HD12	H	0.671	0.012	2
227	1	25	LEU	HD13	H	0.671	0.012	2
228	1	25	LEU	HD21	H	0.744	0.006	2
229	1	25	LEU	HD22	H	0.744	0.006	2
230	1	25	LEU	HD23	H	0.744	0.006	2
231	1	25	LEU	C	C	177.431	0.002	1
232	1	25	LEU	CA	C	58.141	0.033	1
233	1	25	LEU	CB	C	40.901	0.025	1
234	1	25	LEU	CG	C	26.902	0.002	1
235	1	25	LEU	CD1	C	23.052	0.011	2
236	1	25	LEU	CD2	C	25.033	0.015	2
237	1	25	LEU	N	N	114.906	0.006	1
238	1	26	ASP	H	H	8.340	0.003	1
239	1	26	ASP	HA	H	4.358	0.008	1
240	1	26	ASP	HB2	H	2.656	0.012	2
241	1	26	ASP	HB3	H	2.807	0.010	2
242	1	26	ASP	C	C	180.955	0.002	1
243	1	26	ASP	CA	C	57.261	0.001	1
244	1	26	ASP	CB	C	41.005	0.001	1
245	1	26	ASP	N	N	121.016	0.014	1
246	1	27	GLN	H	H	8.552	0.008	1
247	1	27	GLN	HA	H	4.095	0.005	1
248	1	27	GLN	HB2	H	2.070	0.008	2
249	1	27	GLN	HB3	H	1.946	0.005	2
250	1	27	GLN	HG2	H	2.663	0.006	2
251	1	27	GLN	HG3	H	2.149	0.011	2
252	1	27	GLN	HE21	H	6.716	0.007	1
253	1	27	GLN	HE22	H	6.862	0.007	1
254	1	27	GLN	C	C	178.660	0.002	1
255	1	27	GLN	CA	C	58.037	0.042	1
256	1	27	GLN	CB	C	27.525	0.002	1
257	1	27	GLN	CG	C	33.095	0.011	1
258	1	27	GLN	N	N	120.699	0.013	1
259	1	27	GLN	NE2	N	109.931	0.011	1
260	1	28	GLY	H	H	9.275	0.010	1
261	1	28	GLY	HA2	H	3.114	0.007	2
262	1	28	GLY	HA3	H	3.494	0.006	2
263	1	28	GLY	C	C	179.135	0.002	1
264	1	28	GLY	CA	C	46.787	0.026	1
265	1	28	GLY	N	N	107.638	0.010	1
266	1	29	GLY	H	H	7.619	0.003	1
267	1	29	GLY	HA2	H	2.305	0.012	2
268	1	29	GLY	HA3	H	3.403	0.006	2
269	1	29	GLY	C	C	174.286	0.002	1
270	1	29	GLY	CA	C	46.991	0.010	1
271	1	29	GLY	N	N	108.220	0.007	1
272	1	30	VAL	H	H	7.712	0.003	1
273	1	30	VAL	HA	H	3.585	0.003	1
274	1	30	VAL	HB	H	2.051	0.004	1
275	1	30	VAL	HG11	H	0.959	0.006	2
276	1	30	VAL	HG12	H	0.959	0.006	2
277	1	30	VAL	HG13	H	0.959	0.006	2
278	1	30	VAL	HG21	H	0.831	0.001	2
279	1	30	VAL	HG22	H	0.831	0.001	2
280	1	30	VAL	HG23	H	0.831	0.001	2
281	1	30	VAL	C	C	176.938	0.002	1
282	1	30	VAL	CA	C	66.355	0.001	1
283	1	30	VAL	CB	C	31.813	0.039	1
284	1	30	VAL	CG1	C	22.568	0.030	2
285	1	30	VAL	CG2	C	20.989	0.006	2
286	1	30	VAL	N	N	125.455	0.006	1
287	1	31	LEU	H	H	8.241	0.012	1
288	1	31	LEU	HA	H	3.847	0.010	1
289	1	31	LEU	HB2	H	0.617	0.007	2
290	1	31	LEU	HB3	H	1.621	0.008	2
291	1	31	LEU	HG	H	0.701	0.008	1
292	1	31	LEU	HD11	H	0.708	0.012	2
293	1	31	LEU	HD12	H	0.708	0.012	2
294	1	31	LEU	HD13	H	0.708	0.012	2
295	1	31	LEU	HD21	H	0.707	0.010	2
296	1	31	LEU	HD22	H	0.707	0.010	2
297	1	31	LEU	HD23	H	0.707	0.010	2
298	1	31	LEU	C	C	179.252	0.002	1
299	1	31	LEU	CA	C	57.139	0.016	1
300	1	31	LEU	CB	C	43.139	0.013	1
301	1	31	LEU	CG	C	27.429	0.040	1
302	1	31	LEU	CD1	C	22.908	0.010	2
303	1	31	LEU	CD2	C	22.908	0.010	2
304	1	31	LEU	N	N	120.708	0.014	1
305	1	32	TYR	H	H	8.252	0.011	1
306	1	32	TYR	HA	H	3.135	0.007	1
307	1	32	TYR	HB2	H	2.360	0.011	2
308	1	32	TYR	HB3	H	2.097	0.009	2
309	1	32	TYR	C	C	178.681	0.002	1
310	1	32	TYR	CA	C	61.757	0.029	1
311	1	32	TYR	CB	C	39.075	0.036	1
312	1	32	TYR	N	N	120.892	0.135	1
313	1	33	ALA	H	H	7.731	0.008	1
314	1	33	ALA	HA	H	3.970	0.005	1
315	1	33	ALA	HB1	H	1.495	0.008	1
316	1	33	ALA	HB2	H	1.495	0.008	1
317	1	33	ALA	HB3	H	1.495	0.008	1
318	1	33	ALA	C	C	178.466	0.002	1
319	1	33	ALA	CA	C	54.461	0.019	1
320	1	33	ALA	CB	C	17.976	0.041	1
321	1	33	ALA	N	N	122.876	0.014	1
322	1	34	GLU	H	H	7.401	0.005	1
323	1	34	GLU	HA	H	3.887	0.004	1
324	1	34	GLU	HB2	H	1.278	0.004	2
325	1	34	GLU	HB3	H	1.710	0.005	2
326	1	34	GLU	HG2	H	1.417	0.006	2
327	1	34	GLU	HG3	H	1.673	0.002	2
328	1	34	GLU	C	C	178.261	0.002	1
329	1	34	GLU	CA	C	58.484	0.029	1
330	1	34	GLU	CB	C	30.415	0.027	1
331	1	34	GLU	CG	C	35.086	0.011	1
332	1	34	GLU	N	N	116.663	0.002	1
333	1	35	HIS	H	H	7.834	0.013	1
334	1	35	HIS	HA	H	4.649	0.007	1
335	1	35	HIS	HB2	H	2.385	0.009	2
336	1	35	HIS	HB3	H	2.178	0.002	2
337	1	35	HIS	C	C	178.443	0.002	1
338	1	35	HIS	CA	C	57.854	0.001	1
339	1	35	HIS	CB	C	34.368	0.033	1
340	1	35	HIS	N	N	111.495	0.005	1
341	1	36	CYS	H	H	7.511	0.007	1
342	1	36	CYS	HA	H	3.760	0.008	1
343	1	36	CYS	HB2	H	0.343	0.017	2
344	1	36	CYS	HB3	H	0.982	0.011	2
345	1	36	CYS	C	C	177.282	0.002	1
346	1	36	CYS	CA	C	54.433	0.004	1
347	1	36	CYS	CB	C	36.146	0.018	1
348	1	36	CYS	N	N	115.464	0.009	1
349	1	37	VAL	H	H	7.477	0.005	1
350	1	37	VAL	HA	H	3.949	0.010	1
351	1	37	VAL	HB	H	2.095	0.007	1
352	1	37	VAL	HG11	H	1.179	0.006	2
353	1	37	VAL	HG12	H	1.179	0.006	2
354	1	37	VAL	HG13	H	1.179	0.006	2
355	1	37	VAL	HG21	H	1.359	0.007	2
356	1	37	VAL	HG22	H	1.359	0.007	2
357	1	37	VAL	HG23	H	1.359	0.007	2
358	1	37	VAL	C	C	178.025	0.002	1
359	1	37	VAL	CA	C	65.675	0.030	1
360	1	37	VAL	CB	C	32.152	0.015	1
361	1	37	VAL	CG1	C	20.459	0.024	2
362	1	37	VAL	CG2	C	23.089	0.034	2
363	1	37	VAL	N	N	124.271	0.008	1
364	1	38	ARG	H	H	8.549	0.006	1
365	1	38	ARG	HA	H	4.450	0.010	1
366	1	38	ARG	HB2	H	1.819	0.015	2
367	1	38	ARG	HB3	H	1.454	0.003	2
368	1	38	ARG	HD2	H	3.415	0.004	2
369	1	38	ARG	HD3	H	3.211	0.003	2
370	1	38	ARG	C	C	176.681	0.002	1
371	1	38	ARG	CA	C	58.493	0.001	1
372	1	38	ARG	CB	C	27.873	0.024	1
373	1	38	ARG	CD	C	43.022	0.013	1
374	1	38	ARG	N	N	118.543	0.019	1
375	1	39	CYS	H	H	7.513	0.005	1
376	1	39	CYS	HA	H	5.796	0.009	1
377	1	39	CYS	HB2	H	2.798	0.008	2
378	1	39	CYS	HB3	H	2.798	0.008	2
379	1	39	CYS	C	C	175.601	0.002	1
380	1	39	CYS	CA	C	56.025	0.016	1
381	1	39	CYS	CB	C	43.594	0.001	1
382	1	39	CYS	N	N	113.860	0.007	1
383	1	40	HIS	H	H	10.367	0.007	1
384	1	40	HIS	HA	H	4.877	0.001	1
385	1	40	HIS	HB2	H	3.007	0.005	2
386	1	40	HIS	HB3	H	3.072	0.001	2
387	1	40	HIS	C	C	175.993	0.002	1
388	1	40	HIS	CA	C	54.145	0.002	1
389	1	40	HIS	CB	C	29.917	0.002	1
390	1	40	HIS	N	N	115.244	0.003	1
391	1	41	GLY	H	H	9.711	0.008	1
392	1	41	GLY	HA2	H	5.606	0.005	2
393	1	41	GLY	HA3	H	4.641	0.011	2
394	1	41	GLY	C	C	178.518	0.002	1
395	1	41	GLY	CA	C	45.780	0.007	1
396	1	41	GLY	N	N	109.074	0.008	1
397	1	42	GLU	H	H	10.075	0.006	1
398	1	42	GLU	HA	H	4.504	0.010	1
399	1	42	GLU	HB2	H	2.438	0.004	2
400	1	42	GLU	HB3	H	2.436	0.005	2
401	1	42	GLU	HG2	H	2.664	0.001	2
402	1	42	GLU	HG3	H	2.587	0.005	2
403	1	42	GLU	C	C	177.525	0.002	1
404	1	42	GLU	CA	C	60.573	0.001	1
405	1	42	GLU	CB	C	30.506	0.030	1
406	1	42	GLU	CG	C	36.893	0.011	1
407	1	42	GLU	N	N	125.727	0.001	1
408	1	43	THR	H	H	9.134	0.005	1
409	1	43	THR	HA	H	4.706	0.014	1
410	1	43	THR	HB	H	4.940	0.017	1
411	1	43	THR	HG21	H	1.492	0.004	1
412	1	43	THR	HG22	H	1.492	0.004	1
413	1	43	THR	HG23	H	1.492	0.004	1
414	1	43	THR	C	C	177.811	0.002	1
415	1	43	THR	CA	C	61.312	0.001	1
416	1	43	THR	CB	C	69.359	0.001	1
417	1	43	THR	CG2	C	22.332	0.013	1
418	1	43	THR	N	N	106.728	0.009	1
419	1	44	LEU	H	H	8.163	0.005	1
420	1	44	LEU	HA	H	5.457	0.007	1
421	1	44	LEU	HB2	H	2.724	0.012	2
422	1	44	LEU	HB3	H	3.254	0.011	2
423	1	44	LEU	HG	H	2.465	0.006	1
424	1	44	LEU	HD11	H	0.826	0.010	2
425	1	44	LEU	HD12	H	0.826	0.010	2
426	1	44	LEU	HD13	H	0.826	0.010	2
427	1	44	LEU	HD21	H	0.813	0.009	2
428	1	44	LEU	HD22	H	0.813	0.009	2
429	1	44	LEU	HD23	H	0.813	0.009	2
430	1	44	LEU	C	C	174.712	0.002	1
431	1	44	LEU	CA	C	61.669	0.027	1
432	1	44	LEU	CB	C	38.025	0.013	1
433	1	44	LEU	CG	C	31.346	0.008	1
434	1	44	LEU	CD1	C	24.480	0.024	2
435	1	44	LEU	CD2	C	27.338	0.029	2
436	1	44	LEU	N	N	114.692	0.014	1
437	1	45	ARG	H	H	9.277	0.005	1
438	1	45	ARG	HA	H	5.515	0.014	1
439	1	45	ARG	HB2	H	2.610	0.015	2
440	1	45	ARG	HB3	H	2.242	0.004	2
441	1	45	ARG	HG2	H	2.142	0.037	2
442	1	45	ARG	HG3	H	2.212	0.011	2
443	1	45	ARG	HD2	H	3.741	0.004	2
444	1	45	ARG	HD3	H	3.479	0.013	2
445	1	45	ARG	C	C	178.309	0.002	1
446	1	45	ARG	CA	C	57.182	0.028	1
447	1	45	ARG	CB	C	30.132	0.062	1
448	1	45	ARG	CG	C	26.763	0.037	1
449	1	45	ARG	CD	C	43.260	0.039	1
450	1	45	ARG	N	N	116.867	0.007	1
451	1	46	GLY	H	H	10.534	0.020	1
452	1	46	GLY	HA2	H	4.988	0.002	2
453	1	46	GLY	HA3	H	5.106	0.001	2
454	1	46	GLY	C	C	178.098	0.002	1
455	1	46	GLY	CA	C	47.592	0.010	1
456	1	46	GLY	N	N	108.487	0.005	1
457	1	47	ASP	H	H	8.676	0.003	1
458	1	47	ASP	HA	H	4.968	0.013	1
459	1	47	ASP	HB2	H	3.258	0.012	2
460	1	47	ASP	HB3	H	2.617	0.013	2
461	1	47	ASP	C	C	173.661	0.002	1
462	1	47	ASP	CA	C	52.548	0.001	1
463	1	47	ASP	CB	C	40.211	0.015	1
464	1	47	ASP	N	N	117.617	0.008	1
465	1	48	GLY	H	H	7.744	0.005	1
466	1	48	GLY	HA2	H	4.658	0.010	2
467	1	48	GLY	HA3	H	3.874	0.012	2
468	1	48	GLY	C	C	177.552	0.002	1
469	1	48	GLY	CA	C	44.984	0.018	1
470	1	48	GLY	N	N	104.704	0.016	1
471	1	49	PRO	HA	H	4.468	0.014	1
472	1	49	PRO	HB2	H	2.467	0.012	2
473	1	49	PRO	HB3	H	2.229	0.004	2
474	1	49	PRO	HG2	H	2.243	0.007	2
475	1	49	PRO	HG3	H	2.243	0.007	2
476	1	49	PRO	CA	C	65.095	0.004	1
477	1	49	PRO	CB	C	31.848	0.002	1
478	1	49	PRO	CG	C	27.719	0.025	1
479	1	49	PRO	CD	C	50.323	0.002	1
480	1	50	ASP	H	H	8.631	0.003	1
481	1	50	ASP	HA	H	4.741	0.008	1
482	1	50	ASP	HB2	H	2.261	0.002	2
483	1	50	ASP	HB3	H	2.690	0.005	2
484	1	50	ASP	C	C	177.868	0.002	1
485	1	50	ASP	CA	C	54.239	0.002	1
486	1	50	ASP	CB	C	41.126	0.060	1
487	1	50	ASP	N	N	116.095	0.016	1
488	1	51	ALA	H	H	7.710	0.008	1
489	1	51	ALA	HA	H	3.368	0.007	1
490	1	51	ALA	HB1	H	1.337	0.012	1
491	1	51	ALA	HB2	H	1.337	0.012	1
492	1	51	ALA	HB3	H	1.337	0.012	1
493	1	51	ALA	C	C	175.750	0.002	1
494	1	51	ALA	CA	C	53.138	0.039	1
495	1	51	ALA	CB	C	19.546	0.015	1
496	1	51	ALA	N	N	120.614	0.018	1
497	1	52	HIS	H	H	7.178	0.005	1
498	1	52	HIS	HA	H	4.097	0.001	1
499	1	52	HIS	HB2	H	3.063	0.006	2
500	1	52	HIS	HB3	H	3.011	0.003	2
501	1	52	HIS	C	C	178.223	0.002	1
502	1	52	HIS	CA	C	57.496	0.001	1
503	1	52	HIS	CB	C	29.519	0.001	1
504	1	52	HIS	N	N	114.885	0.001	1
505	1	53	ASP	H	H	8.320	0.006	1
506	1	53	ASP	HA	H	4.089	0.006	1
507	1	53	ASP	HB2	H	2.550	0.010	2
508	1	53	ASP	HB3	H	2.448	0.006	2
509	1	53	ASP	C	C	174.194	0.002	1
510	1	53	ASP	CA	C	55.070	0.010	1
511	1	53	ASP	CB	C	39.941	0.001	1
512	1	53	ASP	N	N	116.064	0.007	1
513	1	54	LEU	H	H	6.728	0.005	1
514	1	54	LEU	HA	H	3.694	0.006	1
515	1	54	LEU	HB2	H	-0.055	0.003	2
516	1	54	LEU	HB3	H	0.499	0.006	2
517	1	54	LEU	HG	H	0.880	0.006	1
518	1	54	LEU	HD11	H	-0.591	0.010	2
519	1	54	LEU	HD12	H	-0.591	0.010	2
520	1	54	LEU	HD13	H	-0.591	0.010	2
521	1	54	LEU	HD21	H	0.024	0.005	2
522	1	54	LEU	HD22	H	0.024	0.005	2
523	1	54	LEU	HD23	H	0.024	0.005	2
524	1	54	LEU	C	C	174.732	0.002	1
525	1	54	LEU	CA	C	54.622	0.020	1
526	1	54	LEU	CB	C	41.354	0.014	1
527	1	54	LEU	CG	C	25.890	0.001	1
528	1	54	LEU	CD1	C	24.587	0.001	2
529	1	54	LEU	CD2	C	22.065	0.020	2
530	1	54	LEU	N	N	118.885	0.014	1
531	1	55	ASP	H	H	7.276	0.007	1
532	1	55	ASP	HA	H	3.944	0.006	1
533	1	55	ASP	HB2	H	1.979	0.004	2
534	1	55	ASP	HB3	H	2.237	0.002	2
535	1	55	ASP	C	C	174.750	0.002	1
536	1	55	ASP	CA	C	50.790	0.017	1
537	1	55	ASP	CB	C	43.970	0.020	1
538	1	55	ASP	N	N	120.928	0.006	1
539	1	56	PRO	HA	H	4.406	0.002	1
540	1	56	PRO	HB2	H	0.962	0.004	2
541	1	56	PRO	HB3	H	1.825	0.001	2
542	1	56	PRO	CA	C	62.086	0.002	1
543	1	56	PRO	CB	C	32.602	0.001	1
544	1	57	PRO	HA	H	3.366	0.003	1
545	1	57	PRO	HB2	H	1.265	0.010	2
546	1	57	PRO	HB3	H	1.798	0.007	2
547	1	57	PRO	HG2	H	1.640	0.012	2
548	1	57	PRO	HG3	H	1.498	0.003	2
549	1	57	PRO	HD2	H	3.018	0.006	2
550	1	57	PRO	HD3	H	3.293	0.010	2
551	1	57	PRO	CA	C	60.598	0.006	1
552	1	57	PRO	CB	C	31.858	0.057	1
553	1	57	PRO	CG	C	27.091	0.013	1
554	1	57	PRO	CD	C	49.354	0.017	1
555	1	58	VAL	H	H	7.450	0.005	1
556	1	58	VAL	HA	H	3.945	0.007	1
557	1	58	VAL	HB	H	1.430	0.001	1
558	1	58	VAL	HG11	H	-1.546	0.007	2
559	1	58	VAL	HG12	H	-1.546	0.007	2
560	1	58	VAL	HG13	H	-1.546	0.007	2
561	1	58	VAL	HG21	H	0.486	0.012	2
562	1	58	VAL	HG22	H	0.486	0.012	2
563	1	58	VAL	HG23	H	0.486	0.012	2
564	1	58	VAL	C	C	175.915	0.002	1
565	1	58	VAL	CA	C	64.000	0.023	1
566	1	58	VAL	CB	C	29.409	0.001	1
567	1	58	VAL	CG1	C	22.824	0.031	2
568	1	58	VAL	CG2	C	21.381	0.001	2
569	1	58	VAL	N	N	118.024	0.019	1
570	1	59	ALA	HA	H	4.319	0.006	1
571	1	59	ALA	HB1	H	1.633	0.001	1
572	1	59	ALA	HB2	H	1.633	0.001	1
573	1	59	ALA	HB3	H	1.633	0.001	1
574	1	59	ALA	CA	C	53.038	0.002	1
575	1	59	ALA	CB	C	21.769	0.011	1
576	1	60	ASP	H	H	9.363	0.002	1
577	1	60	ASP	HA	H	5.676	0.002	1
578	1	60	ASP	HB2	H	3.509	0.008	2
579	1	60	ASP	HB3	H	3.264	0.009	2
580	1	60	ASP	C	C	177.508	0.002	1
581	1	60	ASP	CA	C	55.066	0.017	1
582	1	60	ASP	CB	C	41.427	0.027	1
583	1	60	ASP	N	N	123.261	0.009	1
584	1	61	LEU	H	H	10.258	0.007	1
585	1	61	LEU	HA	H	5.213	0.010	1
586	1	61	LEU	HB2	H	2.253	0.007	2
587	1	61	LEU	HB3	H	3.568	0.011	2
588	1	61	LEU	HG	H	6.003	0.012	1
589	1	61	LEU	HD11	H	2.420	0.003	2
590	1	61	LEU	HD12	H	2.420	0.003	2
591	1	61	LEU	HD13	H	2.420	0.003	2
592	1	61	LEU	HD21	H	3.401	0.001	2
593	1	61	LEU	HD22	H	3.401	0.001	2
594	1	61	LEU	HD23	H	3.401	0.001	2
595	1	61	LEU	C	C	178.176	0.002	1
596	1	61	LEU	CA	C	58.395	0.010	1
597	1	61	LEU	CB	C	44.061	0.021	1
598	1	61	LEU	CG	C	29.218	0.001	1
599	1	61	LEU	CD1	C	26.809	0.001	2
600	1	61	LEU	CD2	C	23.400	0.001	2
601	1	61	LEU	N	N	126.875	0.015	1
602	1	62	VAL	H	H	8.848	0.003	1
603	1	62	VAL	HA	H	3.838	0.008	1
604	1	62	VAL	HB	H	2.710	0.006	1
605	1	62	VAL	HG11	H	1.362	0.006	2
606	1	62	VAL	HG12	H	1.362	0.006	2
607	1	62	VAL	HG13	H	1.362	0.006	2
608	1	62	VAL	HG21	H	1.156	0.005	2
609	1	62	VAL	HG22	H	1.156	0.005	2
610	1	62	VAL	HG23	H	1.156	0.005	2
611	1	62	VAL	C	C	179.590	0.002	1
612	1	62	VAL	CA	C	66.974	0.018	1
613	1	62	VAL	CB	C	31.701	0.009	1
614	1	62	VAL	CG1	C	24.083	0.015	2
615	1	62	VAL	CG2	C	22.113	0.025	2
616	1	62	VAL	N	N	121.337	0.016	1
617	1	63	GLU	H	H	7.901	0.009	1
618	1	63	GLU	HA	H	4.208	0.008	1
619	1	63	GLU	HB2	H	2.073	0.009	2
620	1	63	GLU	HB3	H	2.116	0.010	2
621	1	63	GLU	HG2	H	2.139	0.009	2
622	1	63	GLU	HG3	H	2.139	0.009	2
623	1	63	GLU	C	C	177.793	0.002	1
624	1	63	GLU	CA	C	58.078	0.001	1
625	1	63	GLU	CB	C	30.252	0.002	1
626	1	63	GLU	CG	C	35.621	0.003	1
627	1	63	GLU	N	N	117.967	0.016	1
628	1	64	HIS	H	H	8.241	0.014	1
629	1	64	HIS	HA	H	4.787	0.013	1
630	1	64	HIS	HB2	H	3.436	0.004	2
631	1	64	HIS	HB3	H	3.632	0.006	2
632	1	64	HIS	C	C	178.859	0.002	1
633	1	64	HIS	CA	C	59.072	0.001	1
634	1	64	HIS	CB	C	32.032	0.009	1
635	1	64	HIS	N	N	112.572	0.018	1
636	1	65	ALA	H	H	8.816	0.007	1
637	1	65	ALA	HA	H	4.402	0.007	1
638	1	65	ALA	HB1	H	1.549	0.004	1
639	1	65	ALA	HB2	H	1.549	0.004	1
640	1	65	ALA	HB3	H	1.549	0.004	1
641	1	65	ALA	C	C	177.384	0.002	1
642	1	65	ALA	CA	C	57.749	0.001	1
643	1	65	ALA	CB	C	15.542	0.024	1
644	1	65	ALA	N	N	122.426	0.008	1
645	1	66	PRO	HA	H	4.312	0.012	1
646	1	66	PRO	HB2	H	1.243	0.002	2
647	1	66	PRO	HB3	H	2.347	0.006	2
648	1	66	PRO	HG2	H	1.870	0.006	2
649	1	66	PRO	HG3	H	1.870	0.006	2
650	1	66	PRO	HD2	H	3.722	0.008	2
651	1	66	PRO	HD3	H	3.317	0.003	2
652	1	66	PRO	CA	C	65.476	0.001	1
653	1	66	PRO	CB	C	31.670	0.035	1
654	1	66	PRO	CG	C	28.371	0.001	1
655	1	66	PRO	CD	C	51.799	0.032	1
656	1	67	HIS	H	H	7.467	0.005	1
657	1	67	HIS	HA	H	4.602	0.010	1
658	1	67	HIS	HB2	H	3.184	0.025	2
659	1	67	HIS	HB3	H	2.937	0.022	2
660	1	67	HIS	C	C	176.839	0.002	1
661	1	67	HIS	CA	C	55.474	0.001	1
662	1	67	HIS	CB	C	30.413	0.002	1
663	1	67	HIS	N	N	112.720	0.007	1
664	1	68	HIS	H	H	7.847	0.002	1
665	1	68	HIS	HA	H	5.281	0.008	1
666	1	68	HIS	HB2	H	2.760	0.007	2
667	1	68	HIS	HB3	H	3.078	0.012	2
668	1	68	HIS	C	C	174.278	0.002	1
669	1	68	HIS	CA	C	53.868	0.001	1
670	1	68	HIS	CB	C	33.317	0.028	1
671	1	68	HIS	N	N	116.837	0.015	1
672	1	69	SER	H	H	9.767	0.003	1
673	1	69	SER	HA	H	4.544	0.004	1
674	1	69	SER	HB2	H	4.127	0.020	2
675	1	69	SER	HB3	H	4.123	0.018	2
676	1	69	SER	C	C	174.727	0.002	1
677	1	69	SER	CA	C	57.490	0.001	1
678	1	69	SER	CB	C	65.338	0.010	1
679	1	69	SER	N	N	120.995	0.015	1
680	1	70	ASP	H	H	9.447	0.007	1
681	1	70	ASP	HA	H	4.182	0.014	1
682	1	70	ASP	HB2	H	2.946	0.005	2
683	1	70	ASP	HB3	H	2.763	0.008	2
684	1	70	ASP	C	C	174.495	0.002	1
685	1	70	ASP	CA	C	58.356	0.001	1
686	1	70	ASP	CB	C	40.311	0.017	1
687	1	70	ASP	N	N	121.457	0.002	1
688	1	71	GLY	H	H	9.091	0.012	1
689	1	71	GLY	HA2	H	4.465	0.014	2
690	1	71	GLY	HA3	H	3.906	0.011	2
691	1	71	GLY	C	C	178.104	0.002	1
692	1	71	GLY	CA	C	47.557	0.029	1
693	1	71	GLY	N	N	107.284	0.005	1
694	1	72	ASP	H	H	7.659	0.007	1
695	1	72	ASP	HA	H	4.090	0.011	1
696	1	72	ASP	HB2	H	2.841	0.007	2
697	1	72	ASP	HB3	H	3.216	0.018	2
698	1	72	ASP	C	C	176.571	0.002	1
699	1	72	ASP	CA	C	56.480	0.001	1
700	1	72	ASP	CB	C	42.782	0.020	1
701	1	72	ASP	N	N	122.602	0.010	1
702	1	73	LEU	H	H	7.971	0.009	1
703	1	73	LEU	HA	H	3.283	0.010	1
704	1	73	LEU	HB2	H	0.533	0.010	2
705	1	73	LEU	HB3	H	1.849	0.009	2
706	1	73	LEU	HG	H	0.793	0.008	1
707	1	73	LEU	HD11	H	0.560	0.008	2
708	1	73	LEU	HD12	H	0.560	0.008	2
709	1	73	LEU	HD13	H	0.560	0.008	2
710	1	73	LEU	HD21	H	0.559	0.008	2
711	1	73	LEU	HD22	H	0.559	0.008	2
712	1	73	LEU	HD23	H	0.559	0.008	2
713	1	73	LEU	C	C	177.103	0.002	1
714	1	73	LEU	CA	C	58.354	0.033	1
715	1	73	LEU	CB	C	42.595	0.026	1
716	1	73	LEU	CG	C	25.353	0.001	1
717	1	73	LEU	CD1	C	22.874	0.014	2
718	1	73	LEU	CD2	C	22.872	0.018	2
719	1	73	LEU	N	N	114.901	0.009	1
720	1	74	ALA	H	H	8.316	0.006	1
721	1	74	ALA	HA	H	2.694	0.006	1
722	1	74	ALA	HB1	H	0.477	0.010	1
723	1	74	ALA	HB2	H	0.477	0.010	1
724	1	74	ALA	HB3	H	0.477	0.010	1
725	1	74	ALA	C	C	178.075	0.002	1
726	1	74	ALA	CA	C	54.841	0.014	1
727	1	74	ALA	CB	C	18.091	0.029	1
728	1	74	ALA	N	N	118.350	0.009	1
729	1	75	TYR	H	H	7.684	0.007	1
730	1	75	TYR	HA	H	3.866	0.006	1
731	1	75	TYR	HB2	H	3.236	0.011	2
732	1	75	TYR	HB3	H	3.104	0.005	2
733	1	75	TYR	C	C	178.500	0.002	1
734	1	75	TYR	CA	C	62.264	0.024	1
735	1	75	TYR	CB	C	38.560	0.020	1
736	1	75	TYR	N	N	118.870	0.003	1
737	1	76	ARG	H	H	7.914	0.003	1
738	1	76	ARG	HA	H	4.373	0.010	1
739	1	76	ARG	HB2	H	1.473	0.001	2
740	1	76	ARG	HB3	H	1.410	0.002	2
741	1	76	ARG	HD2	H	2.112	0.017	2
742	1	76	ARG	HD3	H	2.029	0.011	2
743	1	76	ARG	C	C	177.146	0.002	1
744	1	76	ARG	CA	C	60.105	0.002	1
745	1	76	ARG	CB	C	29.185	0.001	1
746	1	76	ARG	CD	C	44.722	0.001	1
747	1	76	ARG	N	N	117.464	0.007	1
748	1	77	VAL	H	H	6.891	0.008	1
749	1	77	VAL	HA	H	2.334	0.013	1
750	1	77	VAL	HB	H	1.108	0.008	1
751	1	77	VAL	HG11	H	-1.231	0.010	2
752	1	77	VAL	HG12	H	-1.231	0.010	2
753	1	77	VAL	HG13	H	-1.231	0.010	2
754	1	77	VAL	HG21	H	-2.278	0.009	2
755	1	77	VAL	HG22	H	-2.278	0.009	2
756	1	77	VAL	HG23	H	-2.278	0.009	2
757	1	77	VAL	C	C	178.875	0.002	1
758	1	77	VAL	CA	C	65.512	0.024	1
759	1	77	VAL	CB	C	30.055	0.006	1
760	1	77	VAL	CG1	C	20.770	0.021	2
761	1	77	VAL	CG2	C	21.711	0.035	2
762	1	77	VAL	N	N	114.795	0.003	1
763	1	78	ARG	H	H	8.463	0.005	1
764	1	78	ARG	HA	H	3.507	0.010	1
765	1	78	ARG	HB2	H	1.825	0.012	2
766	1	78	ARG	HB3	H	1.768	0.019	2
767	1	78	ARG	HG2	H	1.478	0.008	2
768	1	78	ARG	HG3	H	1.398	0.010	2
769	1	78	ARG	HD2	H	3.176	0.011	2
770	1	78	ARG	HD3	H	3.148	0.015	2
771	1	78	ARG	C	C	176.085	0.002	1
772	1	78	ARG	CA	C	60.075	0.008	1
773	1	78	ARG	CB	C	31.972	0.001	1
774	1	78	ARG	CG	C	28.666	0.001	1
775	1	78	ARG	CD	C	43.552	0.042	1
776	1	78	ARG	N	N	119.900	0.010	1
777	1	79	ILE	H	H	8.930	0.010	1
778	1	79	ILE	HA	H	4.653	0.011	1
779	1	79	ILE	HB	H	2.061	0.004	1
780	1	79	ILE	HG12	H	1.276	0.008	2
781	1	79	ILE	HG13	H	1.276	0.008	2
782	1	79	ILE	HG21	H	1.444	0.007	1
783	1	79	ILE	HG22	H	1.444	0.007	1
784	1	79	ILE	HG23	H	1.444	0.007	1
785	1	79	ILE	HD11	H	0.905	0.007	1
786	1	79	ILE	HD12	H	0.905	0.007	1
787	1	79	ILE	HD13	H	0.905	0.007	1
788	1	79	ILE	C	C	178.061	0.002	1
789	1	79	ILE	CA	C	60.936	0.001	1
790	1	79	ILE	CB	C	38.575	0.001	1
791	1	79	ILE	CG1	C	27.501	0.001	1
792	1	79	ILE	CG2	C	17.883	0.005	1
793	1	79	ILE	CD1	C	10.236	0.017	1
794	1	79	ILE	N	N	117.306	0.013	1
795	1	80	GLY	H	H	8.840	0.011	1
796	1	80	GLY	HA2	H	6.838	0.008	2
797	1	80	GLY	HA3	H	7.408	0.020	2
798	1	80	GLY	C	C	178.820	0.002	1
799	1	80	GLY	CA	C	46.297	0.011	1
800	1	80	GLY	N	N	109.106	0.006	1
801	1	81	ARG	H	H	10.949	0.010	1
802	1	81	ARG	HA	H	4.507	0.001	1
803	1	81	ARG	HB2	H	0.775	0.008	2
804	1	81	ARG	HB3	H	1.315	0.008	2
805	1	81	ARG	HG2	H	1.322	0.003	2
806	1	81	ARG	HG3	H	1.322	0.003	2
807	1	81	ARG	HD2	H	2.257	0.006	2
808	1	81	ARG	HD3	H	1.776	0.009	2
809	1	81	ARG	C	C	173.091	0.002	1
810	1	81	ARG	CA	C	58.933	0.001	1
811	1	81	ARG	CB	C	31.343	0.036	1
812	1	81	ARG	CG	C	26.820	0.001	1
813	1	81	ARG	CD	C	43.085	0.033	1
814	1	81	ARG	N	N	116.688	0.005	1
815	1	83	PRO	HA	H	4.233	0.005	1
816	1	83	PRO	HB2	H	1.653	0.008	2
817	1	83	PRO	HB3	H	0.424	0.009	2
818	1	83	PRO	HG2	H	1.178	0.006	2
819	1	83	PRO	HG3	H	0.214	0.011	2
820	1	83	PRO	HD2	H	3.345	0.013	2
821	1	83	PRO	HD3	H	3.281	0.004	2
822	1	83	PRO	CA	C	63.071	0.011	1
823	1	83	PRO	CB	C	31.881	0.014	1
824	1	83	PRO	CG	C	25.909	0.017	1
825	1	83	PRO	CD	C	50.573	0.022	1
826	1	84	MET	H	H	7.913	0.003	1
827	1	84	MET	HE1	H	0.709	0.007	1
828	1	84	MET	HE2	H	0.709	0.007	1
829	1	84	MET	HE3	H	0.709	0.007	1
830	1	84	MET	C	C	176.223	0.002	1
831	1	84	MET	CE	C	15.881	0.016	1
832	1	84	MET	N	N	120.034	0.017	1
833	1	85	PRO	HA	H	6.012	0.005	1
834	1	85	PRO	HB2	H	3.483	0.003	2
835	1	85	PRO	HB3	H	3.158	0.010	2
836	1	85	PRO	HG2	H	4.004	0.001	2
837	1	85	PRO	HG3	H	3.854	0.005	2
838	1	85	PRO	CA	C	65.835	0.030	1
839	1	85	PRO	CB	C	33.506	0.017	1
840	1	85	PRO	CG	C	30.693	0.020	1
841	1	86	GLY	H	H	9.337	0.007	1
842	1	86	GLY	HA2	H	5.971	0.010	2
843	1	86	GLY	HA3	H	4.250	0.008	2
844	1	86	GLY	C	C	177.007	0.002	1
845	1	86	GLY	CA	C	45.469	0.033	1
846	1	86	GLY	N	N	103.373	0.009	1
847	1	87	PHE	H	H	9.354	0.005	1
848	1	87	PHE	HA	H	4.742	0.009	1
849	1	87	PHE	HB2	H	2.766	0.010	2
850	1	87	PHE	HB3	H	1.918	0.008	2
851	1	87	PHE	C	C	177.049	0.002	1
852	1	87	PHE	CA	C	59.517	0.001	1
853	1	87	PHE	CB	C	39.083	0.020	1
854	1	87	PHE	N	N	120.049	0.005	1
855	1	88	GLY	H	H	9.522	0.006	1
856	1	88	GLY	HA2	H	3.945	0.006	2
857	1	88	GLY	HA3	H	3.839	0.011	2
858	1	88	GLY	C	C	176.702	0.002	1
859	1	88	GLY	CA	C	47.347	0.030	1
860	1	88	GLY	N	N	110.330	0.011	1
861	1	89	ASP	H	H	8.374	0.005	1
862	1	89	ASP	HA	H	4.788	0.002	1
863	1	89	ASP	HB2	H	2.750	0.005	2
864	1	89	ASP	HB3	H	2.763	0.015	2
865	1	89	ASP	C	C	173.597	0.002	1
866	1	89	ASP	CA	C	54.937	0.001	1
867	1	89	ASP	CB	C	40.758	0.005	1
868	1	89	ASP	N	N	116.090	0.007	1
869	1	90	ALA	H	H	7.548	0.007	1
870	1	90	ALA	HA	H	4.449	0.005	1
871	1	90	ALA	HB1	H	1.405	0.005	1
872	1	90	ALA	HB2	H	1.405	0.005	1
873	1	90	ALA	HB3	H	1.405	0.005	1
874	1	90	ALA	C	C	176.220	0.002	1
875	1	90	ALA	CA	C	52.928	0.001	1
876	1	90	ALA	CB	C	21.128	0.015	1
877	1	90	ALA	N	N	121.949	0.013	1
878	1	91	LEU	H	H	7.729	0.005	1
879	1	91	LEU	HA	H	4.537	0.010	1
880	1	91	LEU	HB2	H	1.394	0.013	2
881	1	91	LEU	HB3	H	1.279	0.003	2
882	1	91	LEU	HG	H	1.384	0.005	1
883	1	91	LEU	HD11	H	-0.188	0.008	2
884	1	91	LEU	HD12	H	-0.188	0.008	2
885	1	91	LEU	HD13	H	-0.188	0.008	2
886	1	91	LEU	HD21	H	0.312	0.007	2
887	1	91	LEU	HD22	H	0.312	0.007	2
888	1	91	LEU	HD23	H	0.312	0.007	2
889	1	91	LEU	C	C	176.476	0.002	1
890	1	91	LEU	CA	C	52.954	0.001	1
891	1	91	LEU	CB	C	43.182	0.023	1
892	1	91	LEU	CG	C	26.899	0.034	1
893	1	91	LEU	CD1	C	25.153	0.014	2
894	1	91	LEU	CD2	C	22.462	0.020	2
895	1	91	LEU	N	N	117.859	0.007	1
896	1	92	ASP	H	H	8.667	0.002	1
897	1	92	ASP	HA	H	4.607	0.004	1
898	1	92	ASP	HB2	H	2.592	0.006	2
899	1	92	ASP	HB3	H	2.733	0.008	2
900	1	92	ASP	C	C	175.917	0.002	1
901	1	92	ASP	CA	C	52.944	0.002	1
902	1	92	ASP	CB	C	42.426	0.012	1
903	1	92	ASP	N	N	120.971	0.007	1
904	1	93	GLU	H	H	8.338	0.001	1
905	1	93	GLU	HA	H	3.652	0.006	1
906	1	93	GLU	HB2	H	2.047	0.008	2
907	1	93	GLU	HB3	H	1.925	0.011	2
908	1	93	GLU	HG2	H	2.354	0.011	2
909	1	93	GLU	HG3	H	2.256	0.010	2
910	1	93	GLU	C	C	176.545	0.002	1
911	1	93	GLU	CA	C	60.246	0.013	1
912	1	93	GLU	CB	C	29.639	0.018	1
913	1	93	GLU	CG	C	36.391	0.001	1
914	1	93	GLU	N	N	120.133	0.004	1
915	1	94	ARG	H	H	8.409	0.006	1
916	1	94	ARG	HA	H	3.875	0.006	1
917	1	94	ARG	HB2	H	1.803	0.001	2
918	1	94	ARG	HB3	H	1.892	0.016	2
919	1	94	ARG	HG2	H	1.887	0.017	2
920	1	94	ARG	HG3	H	1.883	0.015	2
921	1	94	ARG	HD2	H	3.254	0.002	2
922	1	94	ARG	HD3	H	3.071	0.002	2
923	1	94	ARG	C	C	178.305	0.002	1
924	1	94	ARG	CA	C	60.334	0.010	1
925	1	94	ARG	CB	C	30.200	0.001	1
926	1	94	ARG	CG	C	26.591	0.001	1
927	1	94	ARG	CD	C	43.779	0.016	1
928	1	94	ARG	N	N	118.039	0.014	1
929	1	95	ASP	H	H	7.194	0.003	1
930	1	95	ASP	HA	H	3.874	0.008	1
931	1	95	ASP	HB2	H	2.205	0.009	2
932	1	95	ASP	HB3	H	3.065	0.008	2
933	1	95	ASP	C	C	176.738	0.002	1
934	1	95	ASP	CA	C	56.940	0.011	1
935	1	95	ASP	CB	C	41.938	0.014	1
936	1	95	ASP	N	N	116.131	0.006	1
937	1	96	ILE	H	H	6.998	0.008	1
938	1	96	ILE	HA	H	2.816	0.009	1
939	1	96	ILE	HB	H	1.392	0.009	1
940	1	96	ILE	HG12	H	0.310	0.009	2
941	1	96	ILE	HG13	H	1.129	0.010	2
942	1	96	ILE	HG21	H	-0.121	0.013	1
943	1	96	ILE	HG22	H	-0.121	0.013	1
944	1	96	ILE	HG23	H	-0.121	0.013	1
945	1	96	ILE	HD11	H	0.125	0.008	1
946	1	96	ILE	HD12	H	0.125	0.008	1
947	1	96	ILE	HD13	H	0.125	0.008	1
948	1	96	ILE	C	C	177.550	0.002	1
949	1	96	ILE	CA	C	64.629	0.019	1
950	1	96	ILE	CB	C	35.602	0.019	1
951	1	96	ILE	CG1	C	28.677	0.022	1
952	1	96	ILE	CG2	C	17.180	0.016	1
953	1	96	ILE	CD1	C	11.059	0.034	1
954	1	96	ILE	N	N	116.919	0.007	1
955	1	97	TRP	H	H	7.423	0.004	1
956	1	97	TRP	HA	H	4.370	0.009	1
957	1	97	TRP	HB2	H	3.429	0.006	2
958	1	97	TRP	HB3	H	2.938	0.007	2
959	1	97	TRP	HE1	H	10.465	0.002	1
960	1	97	TRP	C	C	177.354	0.002	1
961	1	97	TRP	CA	C	59.628	0.001	1
962	1	97	TRP	CB	C	29.570	0.029	1
963	1	97	TRP	N	N	119.754	0.006	1
964	1	97	TRP	NE1	N	128.298	0.012	1
965	1	98	ASP	H	H	8.735	0.002	1
966	1	98	ASP	HA	H	4.139	0.013	1
967	1	98	ASP	HB2	H	2.522	0.012	2
968	1	98	ASP	HB3	H	2.522	0.012	2
969	1	98	ASP	C	C	178.325	0.002	1
970	1	98	ASP	CA	C	58.098	0.002	1
971	1	98	ASP	CB	C	39.515	0.001	1
972	1	98	ASP	N	N	120.493	0.009	1
973	1	99	LEU	H	H	7.571	0.006	1
974	1	99	LEU	HA	H	3.408	0.007	1
975	1	99	LEU	HB2	H	-0.270	0.011	2
976	1	99	LEU	HB3	H	1.540	0.008	2
977	1	99	LEU	HG	H	-0.553	0.015	1
978	1	99	LEU	HD11	H	0.013	0.013	2
979	1	99	LEU	HD12	H	0.013	0.013	2
980	1	99	LEU	HD13	H	0.013	0.013	2
981	1	99	LEU	HD21	H	0.015	0.011	2
982	1	99	LEU	HD22	H	0.015	0.011	2
983	1	99	LEU	HD23	H	0.015	0.011	2
984	1	99	LEU	C	C	179.269	0.002	1
985	1	99	LEU	CA	C	58.386	0.018	1
986	1	99	LEU	CB	C	42.211	0.035	1
987	1	99	LEU	CG	C	26.556	0.010	1
988	1	99	LEU	CD2	C	24.020	0.028	1
989	1	99	LEU	N	N	120.659	0.014	1
990	1	100	VAL	H	H	7.851	0.008	1
991	1	100	VAL	HA	H	2.913	0.008	1
992	1	100	VAL	HB	H	2.299	0.010	1
993	1	100	VAL	HG11	H	0.860	0.008	2
994	1	100	VAL	HG12	H	0.860	0.008	2
995	1	100	VAL	HG13	H	0.860	0.008	2
996	1	100	VAL	HG21	H	0.400	0.013	2
997	1	100	VAL	HG22	H	0.400	0.013	2
998	1	100	VAL	HG23	H	0.400	0.013	2
999	1	100	VAL	C	C	178.649	0.002	1
1000	1	100	VAL	CA	C	67.710	0.018	1
1001	1	100	VAL	CB	C	30.937	0.029	1
1002	1	100	VAL	CG1	C	21.033	0.001	2
1003	1	100	VAL	CG2	C	22.595	0.001	2
1004	1	100	VAL	N	N	121.116	0.006	1
1005	1	101	ASN	H	H	8.641	0.006	1
1006	1	101	ASN	HA	H	4.220	0.014	1
1007	1	101	ASN	HB2	H	3.011	0.007	2
1008	1	101	ASN	HB3	H	2.257	0.013	2
1009	1	101	ASN	HD21	H	8.264	0.005	1
1010	1	101	ASN	HD22	H	6.643	0.015	1
1011	1	101	ASN	C	C	176.637	0.002	1
1012	1	101	ASN	CA	C	55.805	0.035	1
1013	1	101	ASN	CB	C	36.451	0.034	1
1014	1	101	ASN	N	N	119.485	0.022	1
1015	1	101	ASN	ND2	N	110.250	0.007	1
1016	1	102	PHE	H	H	8.564	0.004	1
1017	1	102	PHE	HA	H	3.987	0.010	1
1018	1	102	PHE	HB2	H	2.933	0.009	2
1019	1	102	PHE	HB3	H	2.933	0.009	2
1020	1	102	PHE	C	C	178.503	0.002	1
1021	1	102	PHE	CA	C	62.023	0.039	1
1022	1	102	PHE	CB	C	39.756	0.022	1
1023	1	102	PHE	N	N	122.167	0.005	1
1024	1	103	MET	H	H	8.420	0.003	1
1025	1	103	MET	HA	H	3.281	0.003	1
1026	1	103	MET	HB2	H	1.490	0.009	2
1027	1	103	MET	HB3	H	2.134	0.005	2
1028	1	103	MET	HG2	H	2.410	0.005	2
1029	1	103	MET	HG3	H	2.410	0.005	2
1030	1	103	MET	C	C	175.900	0.002	1
1031	1	103	MET	CA	C	60.349	0.028	1
1032	1	103	MET	CB	C	34.292	0.019	1
1033	1	103	MET	CG	C	31.647	0.001	1
1034	1	103	MET	N	N	118.850	0.018	1
1035	1	104	ARG	H	H	8.489	0.003	1
1036	1	104	ARG	HA	H	3.715	0.007	1
1037	1	104	ARG	HB2	H	1.945	0.012	2
1038	1	104	ARG	HB3	H	1.785	0.014	2
1039	1	104	ARG	HG2	H	1.734	0.008	2
1040	1	104	ARG	HG3	H	1.734	0.008	2
1041	1	104	ARG	HD2	H	3.165	0.020	2
1042	1	104	ARG	HD3	H	3.112	0.019	2
1043	1	104	ARG	C	C	177.999	0.002	1
1044	1	104	ARG	CA	C	58.711	0.019	1
1045	1	104	ARG	CB	C	28.902	0.001	1
1046	1	104	ARG	CG	C	26.445	0.034	1
1047	1	104	ARG	CD	C	42.182	0.085	1
1048	1	104	ARG	N	N	117.306	0.008	1
1049	1	105	ASP	H	H	7.767	0.003	1
1050	1	105	ASP	HA	H	4.246	0.005	1
1051	1	105	ASP	HB2	H	2.558	0.011	2
1052	1	105	ASP	HB3	H	2.530	0.015	2
1053	1	105	ASP	C	C	178.569	0.002	1
1054	1	105	ASP	CA	C	57.901	0.002	1
1055	1	105	ASP	CB	C	44.091	0.010	1
1056	1	105	ASP	N	N	119.282	0.014	1
1057	1	106	ARG	H	H	7.890	0.004	1
1058	1	106	ARG	HA	H	3.988	0.010	1
1059	1	106	ARG	HB2	H	1.614	0.007	2
1060	1	106	ARG	HB3	H	1.472	0.014	2
1061	1	106	ARG	HG2	H	0.853	0.003	2
1062	1	106	ARG	HG3	H	0.945	0.003	2
1063	1	106	ARG	HD2	H	2.983	0.001	2
1064	1	106	ARG	HD3	H	2.919	0.002	2
1065	1	106	ARG	C	C	178.735	0.002	1
1066	1	106	ARG	CA	C	56.515	0.001	1
1067	1	106	ARG	CB	C	30.242	0.039	1
1068	1	106	ARG	CG	C	25.864	0.001	1
1069	1	106	ARG	CD	C	41.850	0.009	1
1070	1	106	ARG	N	N	115.990	0.019	1
1071	1	107	ALA	H	H	8.245	0.005	1
1072	1	107	ALA	HA	H	4.412	0.006	1
1073	1	107	ALA	HB1	H	1.625	0.004	1
1074	1	107	ALA	HB2	H	1.625	0.004	1
1075	1	107	ALA	HB3	H	1.625	0.004	1
1076	1	107	ALA	C	C	178.816	0.002	1
1077	1	107	ALA	CA	C	54.304	0.018	1
1078	1	107	ALA	CB	C	18.899	0.004	1
1079	1	107	ALA	N	N	121.045	0.043	1
1080	1	108	GLN	H	H	7.916	0.009	1
1081	1	108	GLN	HA	H	4.290	0.002	1
1082	1	108	GLN	HB2	H	2.186	0.010	2
1083	1	108	GLN	HB3	H	2.186	0.010	2
1084	1	108	GLN	HG2	H	2.459	0.005	1
1085	1	108	GLN	HG3	H	2.459	0.005	1
1086	1	108	GLN	HE21	H	6.860	0.001	1
1087	1	108	GLN	HE22	H	7.439	0.001	1
1088	1	108	GLN	C	C	178.749	0.002	1
1089	1	108	GLN	CA	C	57.420	0.001	1
1090	1	108	GLN	CB	C	29.262	0.012	1
1091	1	108	GLN	CG	C	34.375	0.021	1
1092	1	108	GLN	N	N	117.071	0.012	1
1093	1	108	GLN	NE2	N	111.124	0.027	1
1094	1	109	GLY	H	H	8.150	0.001	1
1095	1	109	GLY	HA2	H	3.991	0.015	2
1096	1	109	GLY	HA3	H	3.991	0.015	2
1097	1	109	GLY	C	C	177.707	0.002	1
1098	1	109	GLY	CA	C	46.204	0.001	1
1099	1	109	GLY	N	N	108.021	0.011	1
1100	1	110	ALA	H	H	7.911	0.007	1
1101	1	110	ALA	HA	H	4.343	0.013	1
1102	1	110	ALA	HB1	H	1.519	0.005	1
1103	1	110	ALA	HB2	H	1.519	0.005	1
1104	1	110	ALA	HB3	H	1.519	0.005	1
1105	1	110	ALA	C	C	175.086	0.002	1
1106	1	110	ALA	CA	C	53.407	0.001	1
1107	1	110	ALA	CB	C	19.351	0.020	1
1108	1	110	ALA	N	N	123.414	0.009	1
1109	1	111	ALA	H	H	7.995	0.001	1
1110	1	111	ALA	HA	H	4.306	0.001	1
1111	1	111	ALA	HB1	H	1.484	0.007	1
1112	1	111	ALA	HB2	H	1.484	0.007	1
1113	1	111	ALA	HB3	H	1.484	0.007	1
1114	1	111	ALA	C	C	178.452	0.002	1
1115	1	111	ALA	CA	C	53.241	0.001	1
1116	1	111	ALA	CB	C	18.869	0.009	1
1117	1	111	ALA	N	N	121.670	0.002	1
1118	1	112	LEU	H	H	8.005	0.002	1
1119	1	112	LEU	HA	H	4.337	0.006	1
1120	1	112	LEU	HB2	H	1.635	0.002	2
1121	1	112	LEU	HB3	H	1.716	0.001	2
1122	1	112	LEU	HG	H	1.715	0.001	1
1123	1	112	LEU	HD11	H	0.934	0.007	2
1124	1	112	LEU	HD12	H	0.934	0.007	2
1125	1	112	LEU	HD13	H	0.934	0.007	2
1126	1	112	LEU	HD21	H	0.936	0.004	2
1127	1	112	LEU	HD22	H	0.936	0.004	2
1128	1	112	LEU	HD23	H	0.936	0.004	2
1129	1	112	LEU	C	C	176.247	0.002	1
1130	1	112	LEU	CA	C	55.431	0.001	1
1131	1	112	LEU	CB	C	42.373	0.001	1
1132	1	112	LEU	CG	C	26.858	0.001	1
1133	1	112	LEU	CD1	C	23.530	0.002	2
1134	1	112	LEU	CD2	C	25.026	0.001	2
1135	1	112	LEU	N	N	120.074	0.030	1
1136	1	113	ALA	H	H	8.078	0.001	1
1137	1	113	ALA	HA	H	4.351	0.006	1
1138	1	113	ALA	HB1	H	1.468	0.007	1
1139	1	113	ALA	HB2	H	1.468	0.007	1
1140	1	113	ALA	HB3	H	1.468	0.007	1
1141	1	113	ALA	C	C	177.670	0.002	1
1142	1	113	ALA	CA	C	53.058	0.002	1
1143	1	113	ALA	CB	C	19.264	0.001	1
1144	1	113	ALA	N	N	123.650	0.001	1
1145	1	114	GLY	H	H	8.298	0.001	1
1146	1	114	GLY	HA2	H	4.059	0.001	1
1147	1	114	GLY	C	C	178.462	0.002	1
1148	1	114	GLY	CA	C	45.509	0.001	1
1149	1	114	GLY	N	N	107.491	0.020	1
1150	1	115	THR	H	H	8.090	0.001	1
1151	1	115	THR	HA	H	4.403	0.001	1
1152	1	115	THR	HB	H	4.322	0.001	1
1153	1	115	THR	HG21	H	1.228	0.001	1
1154	1	115	THR	HG22	H	1.228	0.001	1
1155	1	115	THR	HG23	H	1.228	0.001	1
1156	1	115	THR	C	C	174.790	0.002	1
1157	1	115	THR	CA	C	61.697	0.014	1
1158	1	115	THR	CB	C	69.947	0.001	1
1159	1	115	THR	CG2	C	21.639	0.001	1
1160	1	115	THR	N	N	112.869	0.001	1
1161	1	116	ASN	H	H	8.146	0.002	1
1162	1	116	ASN	HA	H	4.621	0.002	1
1163	1	116	ASN	HB2	H	2.712	0.001	1
1164	1	116	ASN	HD21	H	7.638	0.002	1
1165	1	116	ASN	HD22	H	6.946	0.003	1
1166	1	116	ASN	C	C	173.759	0.002	1
1167	1	116	ASN	CA	C	55.053	0.001	1
1168	1	116	ASN	CB	C	41.306	0.001	1
1169	1	116	ASN	N	N	126.031	0.039	1
1170	1	116	ASN	ND2	N	112.751	0.007	1
1171	1	117	GLY	H	H	8.444	0.001	1
1172	1	117	GLY	C	C	175.787	0.002	1
1173	1	117	GLY	N	N	109.133	0.018	1
1174	2	1	HEC	HAB	H	-0.689	0.010	1
1175	2	1	HEC	HBB1	H	-1.911	0.003	1
1176	2	1	HEC	HBB2	H	-1.911	0.003	1
1177	2	1	HEC	HBB3	H	-1.911	0.003	1
1178	2	1	HEC	HBD1	H	1.198	0.002	1
1179	2	1	HEC	HMB1	H	13.229	0.002	1
1180	2	1	HEC	HMB2	H	13.229	0.002	1
1181	2	1	HEC	HMB3	H	13.229	0.002	1
1182	2	1	HEC	HMD1	H	10.618	0.001	1
1183	2	1	HEC	HMD2	H	10.618	0.001	1
1184	2	1	HEC	HMD3	H	10.618	0.001	1

Release date

2025-07-21

Citation

NMR solution structure of termini-truncated oxidized cytochrome c552 from Thioalkalivibrio paradoxus
Britikov, V.V., Britikova, E.V., Rakitina, T.V., Dergousova, N.I., Tikhonova, T.V., Popov, V.O., Bocharov, E.V.

Related entities 1. Cytochrome c552, : 1 : 1 : 3 entities Detail

Experiments performed 17 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 0.6 mM [U-100% 13C; U-100% 15N] Cytochrome c552, 50 mM sodium phosphate buffer, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Cytochrome c552	[U-100% 13C; U-100% 15N]	protein	0.6 mM
2	sodium phosphate buffer	natural abundance	buffer	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	Cytochrome c552	[U-100% 13C; U-100% 15N]	protein	0.6 mM
2	sodium phosphate buffer	natural abundance	buffer	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

3 2D 1H-13C HSQC aromatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	Cytochrome c552	[U-100% 13C; U-100% 15N]	protein	0.6 mM
2	sodium phosphate buffer	natural abundance	buffer	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

4 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	Cytochrome c552	[U-100% 13C; U-100% 15N]	protein	0.6 mM
2	sodium phosphate buffer	natural abundance	buffer	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

5 3D 1H-15N TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	Cytochrome c552	[U-100% 13C; U-100% 15N]	protein	0.6 mM
2	sodium phosphate buffer	natural abundance	buffer	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

6 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	Cytochrome c552	[U-100% 13C; U-100% 15N]	protein	0.6 mM
2	sodium phosphate buffer	natural abundance	buffer	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

7 3D HNCA

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	Cytochrome c552	[U-100% 13C; U-100% 15N]	protein	0.6 mM
2	sodium phosphate buffer	natural abundance	buffer	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

8 3D HN(CO)CA

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	Cytochrome c552	[U-100% 13C; U-100% 15N]	protein	0.6 mM
2	sodium phosphate buffer	natural abundance	buffer	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

9 3D HNCO

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	Cytochrome c552	[U-100% 13C; U-100% 15N]	protein	0.6 mM
2	sodium phosphate buffer	natural abundance	buffer	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

10 3D HCACO

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	Cytochrome c552	[U-100% 13C; U-100% 15N]	protein	0.6 mM
2	sodium phosphate buffer	natural abundance	buffer	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

11 3D HNHA

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	Cytochrome c552	[U-100% 13C; U-100% 15N]	protein	0.6 mM
2	sodium phosphate buffer	natural abundance	buffer	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

12 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	Cytochrome c552	[U-100% 13C; U-100% 15N]	protein	0.6 mM
2	sodium phosphate buffer	natural abundance	buffer	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

13 3D HNCACB

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	Cytochrome c552	[U-100% 13C; U-100% 15N]	protein	0.6 mM
2	sodium phosphate buffer	natural abundance	buffer	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

14 3D HBHA(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	Cytochrome c552	[U-100% 13C; U-100% 15N]	protein	0.6 mM
2	sodium phosphate buffer	natural abundance	buffer	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

15 3D H(CCO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	Cytochrome c552	[U-100% 13C; U-100% 15N]	protein	0.6 mM
2	sodium phosphate buffer	natural abundance	buffer	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

16 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 0.6 mM Cytochrome c552, 50 mM sodium phosphate buffer, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
5	Cytochrome c552	natural abundance	protein	0.6 mM
6	sodium phosphate buffer	natural abundance	buffer	50 mM
7	H2O	natural abundance	solvent	95 %
8	D2O	[U-2H]	solvent	5 %

17 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 0.6 mM Cytochrome c552, 50 mM sodium phosphate buffer, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
5	Cytochrome c552	natural abundance	protein	0.6 mM
6	sodium phosphate buffer	natural abundance	buffer	50 mM
7	H2O	natural abundance	solvent	95 %
8	D2O	[U-2H]	solvent	5 %

Chemical shift validation 5 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr36771_3.str
Diamagnetism of the molecular assembly	False (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	True (see coodinates for details)
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Error

Disulfide bonds

None

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

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:36:CYS:SG	2:1:HEC:CAB	oxidized, CA 54.433, CB 36.146 ppm	unknown	n/a
1:39:CYS:SG	2:1:HEC:CAC	oxidized, CA 56.025, CB 43.594 ppm	unknown	n/a
1:40:HIS:NE2	2:1:HEC:FE	unknown	unknown	n/a
1:84:MET:SD	2:1:HEC:FE	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
2	1	HEC	HEME C	Assigned chemical shifts

Content subtype: bmr36771_3.str

#	Content subtype	Saveframe	Status	# of rows	Sequence coverage (%)
1	Covalent bonds	assembly	Error	4	No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1184	89.6 (chain: 1, length: 125), 100.0 (chain: 2, length: 1)
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: 125, Sequence coverage: 89.6%
  - Entity_assembly_ID: 2, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 668
  - ¹³C chemical shifts: 407
  - ¹⁵N chemical shifts: 109
- Completeness of assignments
  - Entity_assemble_ID: 1
  - Entity_assemble_ID: 2
- Redox state of CYS
- Peptide bond of PRO
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	699	547	78.3
¹³C chemical shifts	529	407	76.9
¹⁵N chemical shifts	122	109	89.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	255	223	87.5
¹³C chemical shifts	250	212	84.8
¹⁵N chemical shifts	115	102	88.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	444	324	73.0
¹³C chemical shifts	279	195	69.9
¹⁵N chemical shifts	7	7	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	59	55	93.2
¹³C chemical shifts	59	54	91.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	56	2	3.6
¹³C chemical shifts	54	0	0.0
¹⁵N chemical shifts	2	2	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	22	5	22.7
¹³C chemical shifts	34	0	0.0
¹⁵N chemical shifts	4	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	22	5	22.7
¹³C chemical shifts	34	0	0.0
¹⁵N chemical shifts	4	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	6	3	50.0
¹³C chemical shifts	6	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	16	0	0.0
¹⁵N chemical shifts	4	0	0.0

Covalent bonds

Saveframe: assembly
- Status: Error

Keywords ELECTRON TRANSPORT, class I cytochrome c, cytochrome c552, hemeprotein, periplasmic, thiocyanate dehydrogenase electron acceptor

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Found 1 Document (1.628 seconds)

BMRB: 36771

Related entities 1. Cytochrome c552, : 1 : 1 : 3 entities Detail

Experiments performed 17 experiments Detail

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Chemical shift validation 5 contents Detail