BMRB: 31011

Solution NMR structure of hexahistidine tagged QseM (6H-QseM)

Authors

Hall, D.A., Solomon, P.D., Bond, C.S., Ramsay, J.P., Mackay, J.P.

Assembly

Quorum sensing master protein

Entity

1. Quorum sensing master protein (polymer, Thiol state: not present), 94 monomers, 10960.11 Da Detail

MRGSHHHHHH GSKRKVQDEV PWSDSLTAYD NEHFTIYMRL LDASADDASE DEMAQLVLGI DPMREPERAR MAVRSHLDRA NWMVTTGYKE LFAR

Formula weight

10960.11 Da

Source organism

Mesorhizobium japonicum R7A

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 443, ¹³C: 272, ¹⁵N: 67 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	16	VAL	H	H	8.579	0.011	1
2	1	16	VAL	HA	H	4.22	0.011	1
3	1	16	VAL	HB	H	2.201	0.006	1
4	1	16	VAL	HG11	H	0.719	0.004
5	1	16	VAL	HG12	H	0.719	0.004
6	1	16	VAL	HG13	H	0.719	0.004
7	1	16	VAL	HG21	H	0.676	0.002
8	1	16	VAL	HG22	H	0.676	0.002
9	1	16	VAL	HG23	H	0.676	0.002
10	1	16	VAL	C	C	176.913	0	1
11	1	16	VAL	CA	C	60.275	0.03	1
12	1	16	VAL	CB	C	32.365	0.04	1
13	1	16	VAL	CG1	C	18.611	0.013
14	1	16	VAL	CG2	C	21.129	0.02
15	1	16	VAL	N	N	123.702	0.083	1
16	1	17	GLN	H	H	8.579	0.011	1
17	1	17	GLN	HA	H	4.471	0.005	1
18	1	17	GLN	HB2	H	2.275	0.004
19	1	17	GLN	HB3	H	1.768	0.005
20	1	17	GLN	HG2	H	2.552	0.005
21	1	17	GLN	HG3	H	2.505	0.009
22	1	17	GLN	HE21	H	7.54	0.004
23	1	17	GLN	HE22	H	6.884	0.006
24	1	17	GLN	C	C	174.642	0	1
25	1	17	GLN	CA	C	54.146	0.034	1
26	1	17	GLN	CB	C	29.378	0.047	1
27	1	17	GLN	CG	C	34.045	0	1
28	1	17	GLN	N	N	123.702	0.083	1
29	1	17	GLN	NE2	N	111.874	0.027	1
30	1	18	ASP	H	H	8.247	0.005	1
31	1	18	ASP	HA	H	4.221	0.007	1
32	1	18	ASP	HB2	H	2.743	0.013
33	1	18	ASP	HB3	H	2.588	0.008
34	1	18	ASP	C	C	174.919	0	1
35	1	18	ASP	CA	C	55.954	0.02	1
36	1	18	ASP	CB	C	39.563	0.07	1
37	1	18	ASP	N	N	118.412	0.027	1
38	1	19	GLU	H	H	7.224	0.005	1
39	1	19	GLU	HA	H	4.329	0.004	1
40	1	19	GLU	HB2	H	1.828	0.006
41	1	19	GLU	HB3	H	1.678	0.008
42	1	19	GLU	HG2	H	2.05	0.008
43	1	19	GLU	HG3	H	2.05	0.008
44	1	19	GLU	C	C	175.198	0	1
45	1	19	GLU	CA	C	53.027	0.093	1
46	1	19	GLU	CB	C	32.351	0.039	1
47	1	19	GLU	CG	C	36.067	0.008	1
48	1	19	GLU	N	N	110.917	0.067	1
49	1	20	VAL	H	H	8.128	0.004	1
50	1	20	VAL	HA	H	3.177	0.007	1
51	1	20	VAL	HB	H	1.592	0.008	1
52	1	20	VAL	HG11	H	0.439	0.004
53	1	20	VAL	HG12	H	0.439	0.004
54	1	20	VAL	HG13	H	0.439	0.004
55	1	20	VAL	HG21	H	0.266	0.005
56	1	20	VAL	HG22	H	0.266	0.005
57	1	20	VAL	HG23	H	0.266	0.005
58	1	20	VAL	CA	C	59.062	0.041	1
59	1	20	VAL	CB	C	31.273	0.032	1
60	1	20	VAL	CG1	C	18.711	0.009
61	1	20	VAL	CG2	C	19.548	0.012
62	1	20	VAL	N	N	123.414	0.05	1
63	1	21	PRO	HA	H	4.337	0.002	1
64	1	21	PRO	HB2	H	1.84	0.009
65	1	21	PRO	HB3	H	2.006	0.003
66	1	21	PRO	HG2	H	1.894	0.005
67	1	21	PRO	HG3	H	1.688	0.011
68	1	21	PRO	HD2	H	2.74	0.001
69	1	21	PRO	HD3	H	2.654	0.006
70	1	21	PRO	CA	C	60.88	0.062	1
71	1	21	PRO	CB	C	29.397	0.031	1
72	1	21	PRO	CG	C	26.394	0.01	1
73	1	21	PRO	CD	C	48.274	0	1
74	1	22	TRP	H	H	8.587	0.002	1
75	1	22	TRP	HA	H	3.587	0.004	1
76	1	22	TRP	HB2	H	3.1	0.003
77	1	22	TRP	HB3	H	2.951	0.005
78	1	22	TRP	HD1	H	6.919	0.004	1
79	1	22	TRP	HE1	H	10.025	0.004	1
80	1	22	TRP	HE3	H	7.37	0.002	1
81	1	22	TRP	HZ2	H	7.02	0.005	1
82	1	22	TRP	HZ3	H	6.79	0.004	1
83	1	22	TRP	HH2	H	6.774	0.006	1
84	1	22	TRP	CA	C	58.061	0.04	1
85	1	22	TRP	CB	C	28.26	0.044	1
86	1	22	TRP	CD1	C	127.82	0	1
87	1	22	TRP	CZ2	C	115.259	0	1
88	1	22	TRP	CH2	C	124.501	0	1
89	1	22	TRP	N	N	128.269	0.011	1
90	1	22	TRP	NE1	N	129.922	0	1
91	1	24	ASP	HA	H	4.842	0.007	1
92	1	24	ASP	HB2	H	3.002	0.003
93	1	24	ASP	HB3	H	2.808	0.006
94	1	24	ASP	C	C	175.392	0	1
95	1	24	ASP	CA	C	54.971	0.008	1
96	1	24	ASP	CB	C	39.543	0.025	1
97	1	25	SER	H	H	8.118	0.009	1
98	1	25	SER	CA	C	55.717	0	1
99	1	25	SER	CB	C	64.501	0	1
100	1	25	SER	N	N	114.827	0.045	1
101	1	26	LEU	HA	H	4.624	0.008	1
102	1	26	LEU	HB2	H	1.533	0.005
103	1	26	LEU	HB3	H	1.466	0.01
104	1	26	LEU	HG	H	1.487	0.003	1
105	1	26	LEU	HD11	H	0.897	0.003
106	1	26	LEU	HD12	H	0.897	0.003
107	1	26	LEU	HD13	H	0.897	0.003
108	1	26	LEU	HD21	H	0.788	0.004
109	1	26	LEU	HD22	H	0.788	0.004
110	1	26	LEU	HD23	H	0.788	0.004
111	1	26	LEU	CA	C	54.421	0.03	1
112	1	26	LEU	CB	C	41.868	0.032	1
113	1	26	LEU	CG	C	26.013	0.016	1
114	1	26	LEU	CD1	C	23.535	0
115	1	26	LEU	CD2	C	24.624	0.033
116	1	26	LEU	N	N	116.88	0.013	1
117	1	27	THR	H	H	9.443	0.002	1
118	1	27	THR	HA	H	4.667	0.003	1
119	1	27	THR	HB	H	4.691	0.007	1
120	1	27	THR	HG21	H	1.14	0.002	1
121	1	27	THR	HG22	H	1.14	0.002	1
122	1	27	THR	HG23	H	1.14	0.002	1
123	1	27	THR	CA	C	58.752	0.057	1
124	1	27	THR	CB	C	71.59	0.427	1
125	1	28	ALA	HA	H	4.238	0.006	1
126	1	28	ALA	HB1	H	1.505	0.007	1
127	1	28	ALA	HB2	H	1.505	0.007	1
128	1	28	ALA	HB3	H	1.505	0.007	1
129	1	28	ALA	C	C	180.122	0	1
130	1	28	ALA	CA	C	54.223	0.036	1
131	1	28	ALA	CB	C	16.925	0.061	1
132	1	29	TYR	H	H	8.089	0.005	1
133	1	29	TYR	HA	H	4.125	0.002	1
134	1	29	TYR	HB2	H	3.216	0.006
135	1	29	TYR	HB3	H	3.025	0.011
136	1	29	TYR	HD1	H	7.104	0.005
137	1	29	TYR	HD2	H	7.104	0.005
138	1	29	TYR	HE1	H	6.668	0.011
139	1	29	TYR	CA	C	61.555	0.017	1
140	1	29	TYR	CB	C	37.063	0.041	1
141	1	29	TYR	CD1	C	134.677	0
142	1	29	TYR	N	N	120.03	0.057	1
143	1	31	ASN	HA	H	4.283	0.006	1
144	1	31	ASN	HB2	H	2.831	0.017
145	1	31	ASN	HB3	H	2.795	0.01
146	1	31	ASN	HD21	H	6.627	0.005
147	1	31	ASN	HD22	H	7.341	0.003
148	1	31	ASN	C	C	177.858	0	1
149	1	31	ASN	CA	C	55.441	0.001	1
150	1	31	ASN	CB	C	38.003	0.006	1
151	1	31	ASN	ND2	N	111.143	0.002	1
152	1	32	GLU	H	H	7.917	0.008	1
153	1	32	GLU	HA	H	3.974	0.008	1
154	1	32	GLU	HB2	H	1.789	0.012
155	1	32	GLU	HB3	H	1.51	0.011
156	1	32	GLU	HG2	H	2.048	0.003
157	1	32	GLU	HG3	H	1.779	0.002
158	1	32	GLU	C	C	177.527	0	1
159	1	32	GLU	CA	C	56.841	0.015	1
160	1	32	GLU	CB	C	28.82	0.038	1
161	1	32	GLU	CG	C	34.821	0.043	1
162	1	32	GLU	N	N	117.624	0.056	1
163	1	33	HIS	H	H	7.651	0.001	1
164	1	33	HIS	HA	H	4.621	0.013	1
165	1	33	HIS	HB2	H	2.937	0.008
166	1	33	HIS	HB3	H	2.228	0.006
167	1	33	HIS	C	C	173.939	0	1
168	1	33	HIS	CA	C	55.736	0.042	1
169	1	33	HIS	CB	C	27.023	0.053	1
170	1	33	HIS	N	N	113.794	0.042	1
171	1	34	PHE	H	H	7.215	0.005	1
172	1	34	PHE	HA	H	4.035	0.003	1
173	1	34	PHE	HB2	H	3.247	0.003
174	1	34	PHE	HB3	H	2.968	0.004
175	1	34	PHE	HD1	H	7.188	0.001
176	1	34	PHE	HD2	H	7.188	0.001
177	1	34	PHE	HE1	H	7.076	0.008
178	1	34	PHE	HE2	H	7.076	0.008
179	1	34	PHE	HZ	H	7.247	0.002	1
180	1	34	PHE	CA	C	61.525	0.101	1
181	1	34	PHE	CB	C	38.162	0.063	1
182	1	34	PHE	CE1	C	132.217	0
183	1	34	PHE	N	N	123.273	0.099	1
184	1	35	THR	HA	H	3.809	0.007	1
185	1	35	THR	HB	H	4.157	0.003	1
186	1	35	THR	HG21	H	1.264	0.008	1
187	1	35	THR	HG22	H	1.264	0.008	1
188	1	35	THR	HG23	H	1.264	0.008	1
189	1	35	THR	C	C	177.127	0	1
190	1	35	THR	CA	C	64.916	0.083	1
191	1	35	THR	CB	C	67.192	0.062	1
192	1	35	THR	CG2	C	21.031	0.052	1
193	1	36	ILE	H	H	7.158	0.006	1
194	1	36	ILE	HA	H	3.599	0.003	1
195	1	36	ILE	HB	H	2.142	0.006	1
196	1	36	ILE	HG12	H	1.544	0.006
197	1	36	ILE	HG13	H	1.265	0.003
198	1	36	ILE	HG21	H	0.747	0.008	1
199	1	36	ILE	HG22	H	0.747	0.008	1
200	1	36	ILE	HG23	H	0.747	0.008	1
201	1	36	ILE	HD11	H	0.79	0.005	1
202	1	36	ILE	HD12	H	0.79	0.005	1
203	1	36	ILE	HD13	H	0.79	0.005	1
204	1	36	ILE	C	C	177.666	0	1
205	1	36	ILE	CA	C	63.307	0.024	1
206	1	36	ILE	CB	C	35.647	0.04	1
207	1	36	ILE	CG1	C	28	0.027	1
208	1	36	ILE	CG2	C	16.407	0.092	1
209	1	36	ILE	CD1	C	11.308	0	1
210	1	36	ILE	N	N	122.775	0.079	1
211	1	37	TYR	H	H	7.818	0.013	1
212	1	37	TYR	HA	H	4.432	0.005	1
213	1	37	TYR	HB2	H	3.444	0.004
214	1	37	TYR	HB3	H	3.023	0.009
215	1	37	TYR	HD1	H	7.07	0.001
216	1	37	TYR	HD2	H	7.07	0.001
217	1	37	TYR	HE1	H	6.949	0
218	1	37	TYR	HE2	H	6.949	0
219	1	37	TYR	C	C	178.06	0	1
220	1	37	TYR	CA	C	57.443	0.068	1
221	1	37	TYR	CB	C	35.367	0.018	1
222	1	37	TYR	N	N	118.352	0.04	1
223	1	38	MET	H	H	7.982	0.012	1
224	1	38	MET	C	C	178.827	0	1
225	1	38	MET	CA	C	56.721	0.051	1
226	1	38	MET	CB	C	31.995	0	1
227	1	38	MET	N	N	115.469	0.041	1
228	1	39	ARG	H	H	8.266	0.004	1
229	1	39	ARG	C	C	180.483	0	1
230	1	39	ARG	CA	C	58.145	0.05	1
231	1	39	ARG	CB	C	30.223	0.007	1
232	1	39	ARG	N	N	119.039	0.055	1
233	1	40	LEU	H	H	8.554	0.009	1
234	1	40	LEU	HA	H	4.15	0.004	1
235	1	40	LEU	HB2	H	2.184	0.009
236	1	40	LEU	HB3	H	1.574	0.008
237	1	40	LEU	HG	H	2.079	0.002	1
238	1	40	LEU	HD11	H	0.974	0.003
239	1	40	LEU	HD12	H	0.974	0.003
240	1	40	LEU	HD13	H	0.974	0.003
241	1	40	LEU	HD21	H	0.89	0.001
242	1	40	LEU	HD22	H	0.89	0.001
243	1	40	LEU	HD23	H	0.89	0.001
244	1	40	LEU	C	C	178.757	0	1
245	1	40	LEU	CA	C	56.915	0.021	1
246	1	40	LEU	CB	C	40.521	0.044	1
247	1	40	LEU	CG	C	25.481	0.029	1
248	1	40	LEU	CD1	C	27.362	0.022
249	1	40	LEU	CD2	C	22.761	0
250	1	40	LEU	N	N	120.94	0.022	1
251	1	41	LEU	H	H	8.036	0.005	1
252	1	41	LEU	HA	H	4.006	0.005	1
253	1	41	LEU	HB2	H	2.054	0.005
254	1	41	LEU	HB3	H	1.506	0.003
255	1	41	LEU	HG	H	1.855	0.001	1
256	1	41	LEU	HD11	H	0.822	0.003
257	1	41	LEU	HD12	H	0.822	0.003
258	1	41	LEU	HD13	H	0.822	0.003
259	1	41	LEU	HD21	H	0.801	0.008
260	1	41	LEU	HD22	H	0.801	0.008
261	1	41	LEU	HD23	H	0.801	0.008
262	1	41	LEU	C	C	180.496	0	1
263	1	41	LEU	CA	C	57.357	0.061	1
264	1	41	LEU	CB	C	39.964	0.044	1
265	1	41	LEU	CG	C	25.213	0.044	1
266	1	41	LEU	CD1	C	24.859	0.028
267	1	41	LEU	CD2	C	21.11	0.059
268	1	41	LEU	N	N	120.505	0.02	1
269	1	42	ASP	H	H	8.055	0.005	1
270	1	42	ASP	HA	H	4.239	0.006	1
271	1	42	ASP	HB2	H	2.73	0.006
272	1	42	ASP	HB3	H	2.586	0.005
273	1	42	ASP	C	C	178.125	0	1
274	1	42	ASP	CA	C	56.078	0.109	1
275	1	42	ASP	CB	C	39.595	0	1
276	1	42	ASP	N	N	120.772	0.052	1
277	1	43	ALA	H	H	8.133	0.002	1
278	1	43	ALA	HA	H	4.237	0.006	1
279	1	43	ALA	HB1	H	1.428	0.005	1
280	1	43	ALA	HB2	H	1.428	0.005	1
281	1	43	ALA	HB3	H	1.428	0.005	1
282	1	43	ALA	C	C	180.08	0	1
283	1	43	ALA	CA	C	53.944	0.054	1
284	1	43	ALA	CB	C	16.376	0.014	1
285	1	43	ALA	N	N	122.232	0.154	1
286	1	44	SER	H	H	8.644	0.002	1
287	1	44	SER	HA	H	4.221	0.003	1
288	1	44	SER	HB2	H	4.063	0.006
289	1	44	SER	HB3	H	4.063	0.006
290	1	44	SER	C	C	178.818	0	1
291	1	44	SER	CA	C	60.309	0.065	1
292	1	44	SER	CB	C	62.235	0.049	1
293	1	44	SER	N	N	114.392	0.01	1
294	1	45	ALA	H	H	7.898	0.004	1
295	1	45	ALA	HA	H	4.283	0.005	1
296	1	45	ALA	HB1	H	1.587	0.007	1
297	1	45	ALA	HB2	H	1.587	0.007	1
298	1	45	ALA	HB3	H	1.587	0.007	1
299	1	45	ALA	C	C	178.194	0	1
300	1	45	ALA	CA	C	53.516	0.038	1
301	1	45	ALA	CB	C	16.898	0.039	1
302	1	45	ALA	N	N	124.744	0.045	1
303	1	46	ASP	H	H	7.396	0.006	1
304	1	46	ASP	HA	H	4.844	0.004	1
305	1	46	ASP	HB2	H	2.937	0.005
306	1	46	ASP	HB3	H	2.608	0.007
307	1	46	ASP	C	C	175.442	0	1
308	1	46	ASP	CA	C	52.902	0.095	1
309	1	46	ASP	CB	C	39.995	0.041	1
310	1	46	ASP	N	N	118.118	0.015	1
311	1	47	ASP	H	H	8.051	0.004	1
312	1	47	ASP	HA	H	4.404	0.005	1
313	1	47	ASP	HB2	H	3.049	0.011
314	1	47	ASP	HB3	H	2.673	0.005
315	1	47	ASP	C	C	175.455	0	1
316	1	47	ASP	CA	C	54.548	0.065	1
317	1	47	ASP	CB	C	38.226	0.035	1
318	1	47	ASP	N	N	115.856	0.119	1
319	1	48	ALA	H	H	7.814	0.007	1
320	1	48	ALA	HA	H	4.316	0.007	1
321	1	48	ALA	HB1	H	1.301	0.008	1
322	1	48	ALA	HB2	H	1.301	0.008	1
323	1	48	ALA	HB3	H	1.301	0.008	1
324	1	48	ALA	C	C	177.553	0	1
325	1	48	ALA	CA	C	51.688	0.046	1
326	1	48	ALA	CB	C	18.861	0.078	1
327	1	48	ALA	N	N	120.383	0.049	1
328	1	49	SER	H	H	8.791	0.018	1
329	1	49	SER	HA	H	4.522	0.007	1
330	1	49	SER	HB2	H	4.443	0.007
331	1	49	SER	HB3	H	4.068	0.002
332	1	49	SER	C	C	175.63	0	1
333	1	49	SER	CA	C	56.055	0.044	1
334	1	49	SER	CB	C	64.448	0.101	1
335	1	49	SER	N	N	117.228	0.045	1
336	1	50	GLU	H	H	9.08	0.004	1
337	1	50	GLU	HA	H	4.015	0.006	1
338	1	50	GLU	HB2	H	2.126	0.003
339	1	50	GLU	HB3	H	2.018	0.008
340	1	50	GLU	HG2	H	2.478	0.004
341	1	50	GLU	HG3	H	2.227	0.007
342	1	50	GLU	C	C	178.655	0	1
343	1	50	GLU	CA	C	59.718	0.122	1
344	1	50	GLU	CB	C	28.713	0.022	1
345	1	50	GLU	CG	C	36.119	0.033	1
346	1	50	GLU	N	N	121.687	0.02	1
347	1	51	ASP	H	H	8.349	0.003	1
348	1	51	ASP	HA	H	4.258	0.003	1
349	1	51	ASP	HB2	H	2.563	0.006
350	1	51	ASP	HB3	H	2.563	0.006
351	1	51	ASP	C	C	178.603	0	1
352	1	51	ASP	CA	C	56.541	0.059	1
353	1	51	ASP	CB	C	38.918	0.11	1
354	1	51	ASP	N	N	119.178	0.022	1
355	1	52	GLU	H	H	7.849	0.003	1
356	1	52	GLU	HA	H	4.074	0.006	1
357	1	52	GLU	HB2	H	2.326	0.004
358	1	52	GLU	HB3	H	1.997	0.005
359	1	52	GLU	HG2	H	2.281	0.013
360	1	52	GLU	HG3	H	2.281	0.013
361	1	52	GLU	C	C	179.362	0	1
362	1	52	GLU	CA	C	58.487	0.156	1
363	1	52	GLU	CB	C	28.694	0.043	1
364	1	52	GLU	CG	C	36.481	0.134	1
365	1	52	GLU	N	N	121.181	0.029	1
366	1	53	MET	H	H	8.445	0.004	1
367	1	53	MET	HA	H	3.785	0.008	1
368	1	53	MET	HB2	H	2.354	0.009
369	1	53	MET	HB3	H	1.684	0.006
370	1	53	MET	HG2	H	2.776	0.003
371	1	53	MET	HG3	H	2.128	0.005
372	1	53	MET	HE1	H	1.993	0	1
373	1	53	MET	HE2	H	1.993	0	1
374	1	53	MET	HE3	H	1.993	0	1
375	1	53	MET	C	C	178.642	0	1
376	1	53	MET	CA	C	59.724	0.054	1
377	1	53	MET	CB	C	32.982	0.041	1
378	1	53	MET	CG	C	33.05	0.102	1
379	1	53	MET	CE	C	16.44	0	1
380	1	53	MET	N	N	118.226	0.033	1
381	1	54	ALA	H	H	8.512	0.002	1
382	1	54	ALA	HA	H	3.69	0.005	1
383	1	54	ALA	HB1	H	1.537	0.003	1
384	1	54	ALA	HB2	H	1.537	0.003	1
385	1	54	ALA	HB3	H	1.537	0.003	1
386	1	54	ALA	C	C	178.412	0	1
387	1	54	ALA	CA	C	54.841	0.075	1
388	1	54	ALA	CB	C	17.347	0.084	1
389	1	54	ALA	N	N	121.946	0.014	1
390	1	55	GLN	H	H	7.854	0.004	1
391	1	55	GLN	HA	H	4.192	0.007	1
392	1	55	GLN	HB2	H	2.082	0.006
393	1	55	GLN	HB3	H	2.082	0.006
394	1	55	GLN	HG2	H	2.31	0.005
395	1	55	GLN	HG3	H	2.31	0.005
396	1	55	GLN	HE21	H	7.334	0.003
397	1	55	GLN	HE22	H	6.725	0.007
398	1	55	GLN	C	C	178.499	0	1
399	1	55	GLN	CA	C	57.951	0.097	1
400	1	55	GLN	CB	C	29.196	0.093	1
401	1	55	GLN	N	N	116.583	0.014	1
402	1	55	GLN	NE2	N	110.89	0.007	1
403	1	56	LEU	H	H	8.776	0.002	1
404	1	56	LEU	HA	H	4.174	0.006	1
405	1	56	LEU	HB2	H	1.843	0.008
406	1	56	LEU	HB3	H	1.506	0.009
407	1	56	LEU	HG	H	1.753	0.01	1
408	1	56	LEU	HD11	H	0.907	0.004
409	1	56	LEU	HD12	H	0.907	0.004
410	1	56	LEU	HD13	H	0.907	0.004
411	1	56	LEU	HD21	H	0.846	0.01
412	1	56	LEU	HD22	H	0.846	0.01
413	1	56	LEU	HD23	H	0.846	0.01
414	1	56	LEU	C	C	178.277	0	1
415	1	56	LEU	CA	C	56.057	0.092	1
416	1	56	LEU	CB	C	41.434	0.048	1
417	1	56	LEU	CG	C	25.986	0.044	1
418	1	56	LEU	CD1	C	23.509	0.03
419	1	56	LEU	CD2	C	21.821	0.083
420	1	56	LEU	N	N	116.387	0.096	1
421	1	57	VAL	H	H	7.725	0.014	1
422	1	57	VAL	HA	H	4.132	0.012	1
423	1	57	VAL	HB	H	2.332	0.008	1
424	1	57	VAL	HG11	H	0.907	0.004
425	1	57	VAL	HG12	H	0.907	0.004
426	1	57	VAL	HG13	H	0.907	0.004
427	1	57	VAL	HG21	H	0.845	0.004
428	1	57	VAL	HG22	H	0.845	0.004
429	1	57	VAL	HG23	H	0.845	0.004
430	1	57	VAL	C	C	176.561	0	1
431	1	57	VAL	CA	C	62.976	0.034	1
432	1	57	VAL	CB	C	30.95	0.137	1
433	1	57	VAL	CG1	C	22.625	0.106
434	1	57	VAL	CG2	C	20.427	0.013
435	1	57	VAL	N	N	114.998	0.058	1
436	1	58	LEU	H	H	7.102	0.005	1
437	1	58	LEU	HA	H	4.253	0.003	1
438	1	58	LEU	HB2	H	2.2	0.007
439	1	58	LEU	HB3	H	1.433	0.008
440	1	58	LEU	HG	H	1.491	0.009	1
441	1	58	LEU	HD11	H	0.672	0.005
442	1	58	LEU	HD12	H	0.672	0.005
443	1	58	LEU	HD13	H	0.672	0.005
444	1	58	LEU	HD21	H	0.474	0.004
445	1	58	LEU	HD22	H	0.474	0.004
446	1	58	LEU	HD23	H	0.474	0.004
447	1	58	LEU	C	C	176.733	0	1
448	1	58	LEU	CA	C	54.292	0.077	1
449	1	58	LEU	CB	C	40.487	0.082	1
450	1	58	LEU	CG	C	25.858	0.032	1
451	1	58	LEU	CD1	C	26.146	0.055
452	1	58	LEU	CD2	C	22.129	0.09
453	1	58	LEU	N	N	113.823	0.043	1
454	1	59	GLY	H	H	7.299	0.003	1
455	1	59	GLY	HA2	H	3.88	0.019
456	1	59	GLY	HA3	H	3.88	0.019
457	1	59	GLY	C	C	174.36	0	1
458	1	59	GLY	CA	C	45.674	0.046	1
459	1	59	GLY	N	N	107.186	0.033	1
460	1	60	ILE	H	H	7.963	0.002	1
461	1	60	ILE	HA	H	4.013	0.002	1
462	1	60	ILE	HB	H	1.171	0.004	1
463	1	60	ILE	HG12	H	1.365	0.035
464	1	60	ILE	HG13	H	0.69	0.004
465	1	60	ILE	HG21	H	0.62	0.002	1
466	1	60	ILE	HG22	H	0.62	0.002	1
467	1	60	ILE	HG23	H	0.62	0.002	1
468	1	60	ILE	HD11	H	0.665	0.028	1
469	1	60	ILE	HD12	H	0.665	0.028	1
470	1	60	ILE	HD13	H	0.665	0.028	1
471	1	60	ILE	C	C	173.275	0	1
472	1	60	ILE	CA	C	59.242	0.059	1
473	1	60	ILE	CB	C	40.31	0.034	1
474	1	60	ILE	CG1	C	25.842	0	1
475	1	60	ILE	CG2	C	16.212	0.059	1
476	1	60	ILE	CD1	C	13.539	0.011	1
477	1	60	ILE	N	N	122.722	0.019	1
478	1	61	ASP	H	H	8.543	0.005	1
479	1	61	ASP	HA	H	4.719	0.004	1
480	1	61	ASP	HB2	H	2.979	0.003
481	1	61	ASP	HB3	H	2.596	0.005
482	1	61	ASP	CA	C	49.979	0.112	1
483	1	61	ASP	CB	C	40.75	0.075	1
484	1	61	ASP	N	N	125.339	0.036	1
485	1	62	PRO	HA	H	4.029	0.004	1
486	1	62	PRO	HB2	H	2.022	0.002
487	1	62	PRO	HB3	H	1.903	0.004
488	1	62	PRO	HG2	H	2.155	0.005
489	1	62	PRO	HG3	H	1.96	0.006
490	1	62	PRO	HD2	H	4.461	0.006
491	1	62	PRO	HD3	H	3.926	0.003
492	1	62	PRO	C	C	176.858	0	1
493	1	62	PRO	CA	C	62.766	0.014	1
494	1	62	PRO	CB	C	30.779	0.042	1
495	1	62	PRO	CG	C	25.577	0.036	1
496	1	62	PRO	CD	C	49.617	0.063	1
497	1	63	MET	H	H	8.227	0.001	1
498	1	63	MET	HA	H	4.354	0.005	1
499	1	63	MET	HB2	H	2.212	0.005
500	1	63	MET	HB3	H	2.051	0.01
501	1	63	MET	HG2	H	2.66	0.005
502	1	63	MET	HG3	H	2.48	0.01
503	1	63	MET	C	C	178.058	0	1
504	1	63	MET	CA	C	55.809	0.084	1
505	1	63	MET	CB	C	30.838	0.1	1
506	1	63	MET	CG	C	31.68	0.105	1
507	1	63	MET	N	N	117.116	0.01	1
508	1	64	ARG	H	H	7.217	0.002	1
509	1	64	ARG	HA	H	4.307	0	1
510	1	64	ARG	HB2	H	1.941	0
511	1	64	ARG	HB3	H	1.722	0
512	1	64	ARG	C	C	176.957	0	1
513	1	64	ARG	CA	C	56.03	0.014	1
514	1	64	ARG	CB	C	31.209	0.112	1
515	1	64	ARG	N	N	117.69	0.016	1
516	1	65	GLU	H	H	8.068	0.003	1
517	1	65	GLU	CA	C	52.907	0	1
518	1	65	GLU	CB	C	30.157	0	1
519	1	65	GLU	N	N	116.431	0.041	1
520	1	66	PRO	HA	H	4.317	0.004	1
521	1	66	PRO	HB2	H	2.495	0.004
522	1	66	PRO	HB3	H	1.918	0.005
523	1	66	PRO	HG2	H	2.103	0.004
524	1	66	PRO	HG3	H	2.103	0.004
525	1	66	PRO	HD2	H	3.602	0.003
526	1	66	PRO	HD3	H	3.174	0.003
527	1	66	PRO	C	C	179.873	0	1
528	1	66	PRO	CA	C	65.045	0.045	1
529	1	66	PRO	CB	C	30.306	0.012	1
530	1	66	PRO	CG	C	26.633	0.064	1
531	1	66	PRO	CD	C	48.751	0.06	1
532	1	67	GLU	H	H	8.006	0.003	1
533	1	67	GLU	HA	H	4.062	0.004	1
534	1	67	GLU	HB2	H	1.98	0.009
535	1	67	GLU	HB3	H	2.07	0.006
536	1	67	GLU	HG2	H	2.269	0.004
537	1	67	GLU	HG3	H	2.37	0.004
538	1	67	GLU	C	C	178.999	0	1
539	1	67	GLU	CA	C	58.893	0.048	1
540	1	67	GLU	CB	C	27.582	0.028	1
541	1	67	GLU	CG	C	35.782	0.078	1
542	1	67	GLU	N	N	116.56	0.053	1
543	1	68	ARG	H	H	8.125	0.003	1
544	1	68	ARG	HA	H	3.949	0.004	1
545	1	68	ARG	HB2	H	1.863	0.002
546	1	68	ARG	HB3	H	1.669	0.011
547	1	68	ARG	HG2	H	1.722	0.011
548	1	68	ARG	HG3	H	1.329	0.005
549	1	68	ARG	HD2	H	3.319	0.005
550	1	68	ARG	HD3	H	3.053	0.004
551	1	68	ARG	C	C	178.192	0	1
552	1	68	ARG	CA	C	58.226	0.018	1
553	1	68	ARG	CB	C	29.934	0.097	1
554	1	68	ARG	CG	C	26.838	0.067	1
555	1	68	ARG	CD	C	42.593	0.042	1
556	1	68	ARG	N	N	121.326	0.031	1
557	1	69	ALA	H	H	8.384	0.002	1
558	1	69	ALA	HA	H	3.73	0.005	1
559	1	69	ALA	HB1	H	1.298	0.003	1
560	1	69	ALA	HB2	H	1.298	0.003	1
561	1	69	ALA	HB3	H	1.298	0.003	1
562	1	69	ALA	C	C	178.255	0	1
563	1	69	ALA	CA	C	54.852	0.08	1
564	1	69	ALA	CB	C	17.509	0.076	1
565	1	69	ALA	N	N	118.998	0.035	1
566	1	70	ARG	H	H	7.673	0.002	1
567	1	70	ARG	HA	H	3.892	0.007	1
568	1	70	ARG	HB2	H	1.913	0.006
569	1	70	ARG	HB3	H	1.844	0.007
570	1	70	ARG	HG2	H	1.64	0.007
571	1	70	ARG	HG3	H	1.64	0.007
572	1	70	ARG	HD2	H	3.205	0.005
573	1	70	ARG	HD3	H	3.15	0.005
574	1	70	ARG	C	C	178.779	0	1
575	1	70	ARG	CA	C	58.741	0.076	1
576	1	70	ARG	CB	C	29.033	0.018	1
577	1	70	ARG	CG	C	26.102	0.042	1
578	1	70	ARG	CD	C	42.318	0.09	1
579	1	70	ARG	N	N	115.684	0.013	1
580	1	71	MET	H	H	8.047	0.002	1
581	1	71	MET	HA	H	4.168	0.007	1
582	1	71	MET	HB2	H	2.209	0.004
583	1	71	MET	HB3	H	2.209	0.004
584	1	71	MET	HG2	H	2.655	0.004
585	1	71	MET	HG3	H	2.655	0.004
586	1	71	MET	C	C	178.794	0	1
587	1	71	MET	CA	C	57.571	0.063	1
588	1	71	MET	CB	C	31.752	0.129	1
589	1	71	MET	CG	C	30.591	0.103	1
590	1	71	MET	N	N	117.894	0.014	1
591	1	72	ALA	H	H	8.666	0.007	1
592	1	72	ALA	HA	H	4.735	0.008	1
593	1	72	ALA	HB1	H	1.423	0.003	1
594	1	72	ALA	HB2	H	1.423	0.003	1
595	1	72	ALA	HB3	H	1.423	0.003	1
596	1	72	ALA	C	C	182.719	0	1
597	1	72	ALA	CA	C	54.419	0.078	1
598	1	72	ALA	CB	C	18.114	0.088	1
599	1	72	ALA	N	N	122.253	0.011	1
600	1	73	VAL	H	H	8.492	0.002	1
601	1	73	VAL	HA	H	3.564	0.003	1
602	1	73	VAL	HB	H	2.247	0.006	1
603	1	73	VAL	HG11	H	1.184	0.003
604	1	73	VAL	HG12	H	1.184	0.003
605	1	73	VAL	HG13	H	1.184	0.003
606	1	73	VAL	HG21	H	1.122	0.02
607	1	73	VAL	HG22	H	1.122	0.02
608	1	73	VAL	HG23	H	1.122	0.02
609	1	73	VAL	C	C	176.753	0	1
610	1	73	VAL	CA	C	66.904	0.094	1
611	1	73	VAL	CB	C	30.988	0.102	1
612	1	73	VAL	CG1	C	23.675	0.134
613	1	73	VAL	CG2	C	21.079	0.136
614	1	73	VAL	N	N	121.148	0.013	1
615	1	74	ARG	H	H	8.073	0.002	1
616	1	74	ARG	HA	H	4.058	0.013	1
617	1	74	ARG	HB2	H	2.035	0.019
618	1	74	ARG	HB3	H	1.973	0.016
619	1	74	ARG	C	C	178.465	0	1
620	1	74	ARG	CA	C	58.911	0.151	1
621	1	74	ARG	CB	C	28.85	0.112	1
622	1	74	ARG	N	N	119.079	0.017	1
623	1	75	SER	H	H	8.346	0.001	1
624	1	75	SER	HA	H	4.328	0.002	1
625	1	75	SER	HB2	H	4.028	0.006
626	1	75	SER	HB3	H	4.028	0.006
627	1	75	SER	C	C	178.565	0	1
628	1	75	SER	CA	C	60.533	0.075	1
629	1	75	SER	CB	C	63.362	0.044	1
630	1	75	SER	N	N	110.908	0.018	1
631	1	76	HIS	H	H	8.206	0.007	1
632	1	76	HIS	HA	H	4.262	0.011	1
633	1	76	HIS	HB2	H	3.101	0.008
634	1	76	HIS	HB3	H	3.101	0.008
635	1	76	HIS	HE1	H	8.363	0.004	1
636	1	76	HIS	C	C	177.152	0	1
637	1	76	HIS	CA	C	61.226	0.073	1
638	1	76	HIS	CB	C	28.278	0.09	1
639	1	76	HIS	CE1	C	140.53	0	1
640	1	76	HIS	N	N	115.61	0.024	1
641	1	77	LEU	H	H	9.242	0.004	1
642	1	77	LEU	HA	H	4.214	0.009	1
643	1	77	LEU	HB2	H	1.833	0.011
644	1	77	LEU	HB3	H	1.833	0.011
645	1	77	LEU	HG	H	1.748	0.006	1
646	1	77	LEU	HD11	H	0.944	0.012
647	1	77	LEU	HD12	H	0.944	0.012
648	1	77	LEU	HD13	H	0.944	0.012
649	1	77	LEU	HD21	H	0.929	0.013
650	1	77	LEU	HD22	H	0.929	0.013
651	1	77	LEU	HD23	H	0.929	0.013
652	1	77	LEU	C	C	179.115	0	1
653	1	77	LEU	CA	C	57.171	0.083	1
654	1	77	LEU	CB	C	41.191	0.126	1
655	1	77	LEU	CG	C	26.623	0.404	1
656	1	77	LEU	CD1	C	23.72	0.158
657	1	77	LEU	CD2	C	23.966	0.051
658	1	77	LEU	N	N	123.477	0.004	1
659	1	78	ASP	H	H	8.546	0.01	1
660	1	78	ASP	HA	H	4.657	0.006	1
661	1	78	ASP	HB2	H	3.053	0.004
662	1	78	ASP	HB3	H	2.726	0.007
663	1	78	ASP	C	C	180.463	0	1
664	1	78	ASP	CA	C	56.59	0.096	1
665	1	78	ASP	CB	C	38.882	0.098	1
666	1	78	ASP	N	N	120.052	0.027	1
667	1	79	ARG	H	H	7.894	0.005	1
668	1	79	ARG	HA	H	4.109	0.004	1
669	1	79	ARG	HB2	H	1.881	0.015
670	1	79	ARG	HB3	H	1.738	0.008
671	1	79	ARG	HG2	H	1.949	0.012
672	1	79	ARG	HG3	H	1.288	0.002
673	1	79	ARG	HD2	H	2.373	0.003
674	1	79	ARG	HD3	H	1.79	0
675	1	79	ARG	C	C	177.31	0	1
676	1	79	ARG	CA	C	56.01	0.029	1
677	1	79	ARG	CB	C	29.405	0.073	1
678	1	79	ARG	CG	C	22.357	0	1
679	1	79	ARG	CD	C	42.044	0	1
680	1	79	ARG	N	N	121.782	0.019	1
681	1	80	ALA	H	H	8.533	0.005	1
682	1	80	ALA	HA	H	3.63	0.006	1
683	1	80	ALA	HB1	H	1.634	0.002	1
684	1	80	ALA	HB2	H	1.634	0.002	1
685	1	80	ALA	HB3	H	1.634	0.002	1
686	1	80	ALA	C	C	178.99	0	1
687	1	80	ALA	CA	C	54.695	0.097	1
688	1	80	ALA	CB	C	17.722	0.095	1
689	1	80	ALA	N	N	123.597	0.024	1
690	1	81	ASN	H	H	8.599	0.017	1
691	1	81	ASN	HA	H	4.522	0.007	1
692	1	81	ASN	HB2	H	2.973	0.004
693	1	81	ASN	HB3	H	2.815	0.011
694	1	81	ASN	HD21	H	7.564	0
695	1	81	ASN	HD22	H	6.91	0
696	1	81	ASN	C	C	178.23	0	1
697	1	81	ASN	CA	C	55.758	0.055	1
698	1	81	ASN	CB	C	37.674	0.084	1
699	1	81	ASN	N	N	115.304	0.04	1
700	1	81	ASN	ND2	N	112.88	0.001	1
701	1	82	TRP	H	H	8.279	0.007	1
702	1	82	TRP	HA	H	4.414	0.005	1
703	1	82	TRP	HB2	H	3.856	0.002
704	1	82	TRP	HB3	H	3.638	0.005
705	1	82	TRP	HD1	H	7.554	0.003	1
706	1	82	TRP	HE1	H	10.44	0.008	1
707	1	82	TRP	HE3	H	7.263	0.003	1
708	1	82	TRP	HZ2	H	7.387	0.001	1
709	1	82	TRP	HZ3	H	6.673	0.004	1
710	1	82	TRP	HH2	H	6.567	0.002	1
711	1	82	TRP	C	C	178.944	0	1
712	1	82	TRP	CA	C	60.548	0.097	1
713	1	82	TRP	CB	C	27.778	0.049	1
714	1	82	TRP	CD1	C	127.665	0	1
715	1	82	TRP	CE3	C	119.311	0.051	1
716	1	82	TRP	CZ2	C	115.085	0	1
717	1	82	TRP	CZ3	C	122.218	0	1
718	1	82	TRP	CH2	C	124.613	0	1
719	1	82	TRP	N	N	123.433	0.068	1
720	1	82	TRP	NE1	N	130.421	0	1
721	1	83	MET	H	H	8.755	0.023	1
722	1	83	MET	N	N	121.612	0.193	1
723	1	84	VAL	HA	H	3.741	0.003	1
724	1	84	VAL	HB	H	2.425	0.003	1
725	1	84	VAL	HG11	H	1.103	0.002
726	1	84	VAL	HG12	H	1.103	0.002
727	1	84	VAL	HG13	H	1.103	0.002
728	1	84	VAL	HG21	H	0.955	0.002
729	1	84	VAL	HG22	H	0.955	0.002
730	1	84	VAL	HG23	H	0.955	0.002
731	1	84	VAL	CA	C	64.699	0.03	1
732	1	84	VAL	CB	C	30.774	0.076	1
733	1	84	VAL	CG1	C	21.344	0.023
734	1	84	VAL	CG2	C	20.304	0.01
735	1	88	TYR	HA	H	4.54	0.006	1
736	1	88	TYR	HB2	H	3.247	0.005
737	1	88	TYR	HB3	H	2.796	0.003
738	1	88	TYR	HD1	H	6.891	0.01
739	1	88	TYR	HD2	H	6.891	0.01
740	1	88	TYR	HE1	H	6.732	0.006
741	1	88	TYR	HE2	H	6.732	0.006
742	1	88	TYR	CA	C	57.883	0.002	1
743	1	88	TYR	CB	C	36.823	0.001	1
744	1	88	TYR	CD1	C	133.131	0.001
745	1	88	TYR	CE1	C	118.5	0
746	1	90	GLU	C	C	177.698	0	1
747	1	91	LEU	H	H	7.647	0.003	1
748	1	91	LEU	HA	H	4.037	0.003	1
749	1	91	LEU	HB2	H	1.511	0.001
750	1	91	LEU	HB3	H	1.217	0.001
751	1	91	LEU	HG	H	1.512	0.001	1
752	1	91	LEU	HD11	H	0.817	0.002
753	1	91	LEU	HD12	H	0.817	0.002
754	1	91	LEU	HD13	H	0.817	0.002
755	1	91	LEU	HD21	H	0.716	0.004
756	1	91	LEU	HD22	H	0.716	0.004
757	1	91	LEU	HD23	H	0.716	0.004
758	1	91	LEU	CA	C	55.264	0.018	1
759	1	91	LEU	CB	C	40.655	0.02	1
760	1	91	LEU	CG	C	25.938	0.012	1
761	1	91	LEU	CD1	C	24.035	0.062
762	1	91	LEU	CD2	C	22.178	0.002
763	1	91	LEU	N	N	118.886	0.2	1
764	1	92	PHE	HA	H	4.446	0.03	1
765	1	92	PHE	HB2	H	2.921	0.004
766	1	92	PHE	HB3	H	2.637	0.005
767	1	92	PHE	C	C	175.215	0	1
768	1	92	PHE	CA	C	56.339	0.056	1
769	1	92	PHE	CB	C	38.448	0.059	1
770	1	93	ALA	H	H	7.704	0.012	1
771	1	93	ALA	HA	H	4.363	0.008	1
772	1	93	ALA	HB1	H	1.419	0.004	1
773	1	93	ALA	HB2	H	1.419	0.004	1
774	1	93	ALA	HB3	H	1.419	0.004	1
775	1	93	ALA	C	C	176.432	0	1
776	1	93	ALA	CA	C	51.576	0.061	1
777	1	93	ALA	CB	C	18.094	0.08	1
778	1	93	ALA	N	N	124.133	0.096	1
779	1	94	ARG	H	H	7.802	0.007	1
780	1	94	ARG	CA	C	56.449	0	1
781	1	94	ARG	CB	C	30.596	0	1
782	1	94	ARG	N	N	125.659	0.033	1

Release date

2022-04-28