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BMRB: 51857

6KYT

Backbone and side-chain chemical shift assignments of the MazE9 antitoxin in Mycobacterium tuberculosis

Authors

Basu Roy, T., Sarma, S.P.

Assembly

MazE9

Entity

1. MazE9 (polymer, Thiol state: not present), 76 monomers, 8262.970 × 2 Da Detail

MKLSVSLSDD DVAILDAYVK RAGLPSRSAG LQHAIRVLRY PTLEDDYANA WQEWSAAGDT DAWEQTVGDG VGDAPR

Total weight

16525.94 Da

Max. entity weight

8262.97 Da

Source organism

Mycobacterium tuberculosis

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemical Shifts 1

¹H: 491, ¹³C: 275, ¹⁵N: 82 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	MET	H	H	8.523	0.010	1
2	1	1	MET	HA	H	4.508	0.009	1
3	1	1	MET	HB2	H	1.784	0.017	2
4	1	1	MET	HB3	H	1.781	0.013	2
5	1	1	MET	HG2	H	2.164	0.008	2
6	1	1	MET	HG3	H	2.160	0.007	2
7	1	1	MET	HE1	H	1.883	0.007	1
8	1	1	MET	HE2	H	1.883	0.007	1
9	1	1	MET	HE3	H	1.883	0.007	1
10	1	1	MET	C	C	173.689	0.006	1
11	1	1	MET	CA	C	54.844	0.036	1
12	1	1	MET	CB	C	35.529	0.092	1
13	1	1	MET	CG	C	31.020	0.051	1
14	1	1	MET	CE	C	16.884	0.078	1
15	1	1	MET	N	N	118.622	0.084	1
16	1	2	LYS	H	H	8.293	0.007	1
17	1	2	LYS	HA	H	4.863	0.017	1
18	1	2	LYS	HB2	H	1.416	0.000	1
19	1	2	LYS	HB3	H	1.416	0.000	1
20	1	2	LYS	HG2	H	1.083	0.028	2
21	1	2	LYS	HG3	H	1.147	0.023	2
22	1	2	LYS	HD2	H	1.453	0.016	2
23	1	2	LYS	HD3	H	1.450	0.018	2
24	1	2	LYS	HE2	H	2.843	0.504	2
25	1	2	LYS	HE3	H	2.880	0.550	2
26	1	2	LYS	C	C	175.480	0.008	1
27	1	2	LYS	CA	C	55.024	0.070	1
28	1	2	LYS	CB	C	33.148	0.047	1
29	1	2	LYS	CG	C	24.761	0.021	1
30	1	2	LYS	CD	C	29.149	0.000	1
31	1	2	LYS	CE	C	41.761	0.035	1
32	1	2	LYS	N	N	123.352	0.064	1
33	1	3	LEU	H	H	8.712	0.011	1
34	1	3	LEU	HA	H	4.524	0.011	1
35	1	3	LEU	HB2	H	1.467	0.437	2
36	1	3	LEU	HB3	H	1.338	0.000	2
37	1	3	LEU	HG	H	1.176	0.005	1
38	1	3	LEU	HD11	H	0.622	0.006	2
39	1	3	LEU	HD12	H	0.622	0.006	2
40	1	3	LEU	HD13	H	0.622	0.006	2
41	1	3	LEU	HD21	H	0.625	0.004	2
42	1	3	LEU	HD22	H	0.625	0.004	2
43	1	3	LEU	HD23	H	0.625	0.004	2
44	1	3	LEU	C	C	175.078	0.003	1
45	1	3	LEU	CA	C	53.634	0.054	1
46	1	3	LEU	CB	C	45.311	0.105	1
47	1	3	LEU	CG	C	27.137	0.014	1
48	1	3	LEU	CD1	C	25.413	0.062	2
49	1	3	LEU	CD2	C	25.607	0.132	2
50	1	3	LEU	N	N	125.664	0.067	1
51	1	4	SER	H	H	8.254	0.007	1
52	1	4	SER	HA	H	5.152	0.006	1
53	1	4	SER	HB2	H	3.476	0.007	2
54	1	4	SER	HB3	H	3.474	0.006	2
55	1	4	SER	C	C	173.739	0.004	1
56	1	4	SER	CA	C	56.829	0.080	1
57	1	4	SER	CB	C	64.037	0.074	1
58	1	4	SER	N	N	117.363	0.077	1
59	1	5	VAL	H	H	8.816	0.007	1
60	1	5	VAL	HA	H	4.341	0.005	1
61	1	5	VAL	HB	H	1.871	0.391	1
62	1	5	VAL	HG11	H	0.640	0.009	2
63	1	5	VAL	HG12	H	0.640	0.009	2
64	1	5	VAL	HG13	H	0.640	0.009	2
65	1	5	VAL	HG21	H	0.641	0.003	2
66	1	5	VAL	HG22	H	0.641	0.003	2
67	1	5	VAL	HG23	H	0.641	0.003	2
68	1	5	VAL	C	C	173.271	0.016	1
69	1	5	VAL	CA	C	59.544	0.077	1
70	1	5	VAL	CB	C	34.959	0.073	1
71	1	5	VAL	CG1	C	20.609	0.116	1
72	1	5	VAL	CG2	C	20.720	0.000	1
73	1	5	VAL	N	N	122.688	0.086	1
74	1	6	SER	H	H	8.351	0.007	1
75	1	6	SER	HA	H	4.836	0.013	1
76	1	6	SER	HB2	H	3.509	0.029	2
77	1	6	SER	HB3	H	3.555	0.022	2
78	1	6	SER	C	C	173.219	0.006	1
79	1	6	SER	CA	C	57.400	0.132	1
80	1	6	SER	CB	C	63.397	0.050	1
81	1	6	SER	N	N	121.526	0.080	1
82	1	7	LEU	H	H	8.509	0.009	1
83	1	7	LEU	HA	H	4.794	0.023	1
84	1	7	LEU	HB2	H	1.436	0.008	2
85	1	7	LEU	HB3	H	1.443	0.002	2
86	1	7	LEU	HD11	H	0.669	0.013	2
87	1	7	LEU	HD12	H	0.669	0.013	2
88	1	7	LEU	HD13	H	0.669	0.013	2
89	1	7	LEU	HD21	H	0.769	0.000	2
90	1	7	LEU	HD22	H	0.769	0.000	2
91	1	7	LEU	HD23	H	0.769	0.000	2
92	1	7	LEU	C	C	176.311	0.010	1
93	1	7	LEU	CA	C	52.749	0.037	1
94	1	7	LEU	CB	C	45.877	0.039	1
95	1	7	LEU	CG	C	26.563	0.065	1
96	1	7	LEU	CD1	C	23.527	0.047	1
97	1	7	LEU	CD2	C	23.564	0.022	1
98	1	7	LEU	N	N	125.048	0.067	1
99	1	8	SER	H	H	9.421	0.008	1
100	1	8	SER	HA	H	4.441	0.016	1
101	1	8	SER	HB2	H	4.183	0.012	2
102	1	8	SER	HB3	H	3.816	0.026	2
103	1	8	SER	C	C	174.674	0.000	1
104	1	8	SER	CA	C	57.201	0.078	1
105	1	8	SER	CB	C	65.299	0.013	1
106	1	8	SER	N	N	119.272	0.077	1
107	1	9	ASP	H	H	8.689	0.011	1
108	1	9	ASP	HA	H	4.120	0.011	1
109	1	9	ASP	HB2	H	2.691	0.611	2
110	1	9	ASP	HB3	H	2.832	0.703	2
111	1	9	ASP	C	C	179.002	0.005	1
112	1	9	ASP	CA	C	57.834	0.077	1
113	1	9	ASP	CB	C	40.106	0.028	1
114	1	9	ASP	N	N	120.542	0.072	1
115	1	10	ASP	H	H	8.125	0.007	1
116	1	10	ASP	HA	H	4.223	0.013	1
117	1	10	ASP	HB2	H	2.597	0.574	2
118	1	10	ASP	HB3	H	2.719	0.698	2
119	1	10	ASP	C	C	177.812	0.003	1
120	1	10	ASP	CA	C	57.055	0.014	1
121	1	10	ASP	CB	C	40.733	0.036	1
122	1	10	ASP	N	N	119.550	0.068	1
123	1	11	ASP	H	H	7.615	0.008	1
124	1	11	ASP	HA	H	4.380	0.554	1
125	1	11	ASP	HB2	H	3.004	0.404	2
126	1	11	ASP	HB3	H	2.541	0.579	2
127	1	11	ASP	C	C	178.331	0.002	1
128	1	11	ASP	CA	C	57.391	0.043	1
129	1	11	ASP	CB	C	41.608	0.084	1
130	1	11	ASP	N	N	120.710	0.085	1
131	1	12	VAL	H	H	8.075	0.008	1
132	1	12	VAL	HA	H	3.226	0.006	1
133	1	12	VAL	HB	H	1.917	0.013	1
134	1	12	VAL	HG11	H	0.789	0.024	1
135	1	12	VAL	HG12	H	0.789	0.024	1
136	1	12	VAL	HG13	H	0.789	0.024	1
137	1	12	VAL	C	C	176.649	0.000	1
138	1	12	VAL	CA	C	66.746	0.109	1
139	1	12	VAL	CB	C	31.446	0.097	1
140	1	12	VAL	CG1	C	24.480	0.086	2
141	1	12	VAL	CG2	C	21.526	0.000	2
142	1	12	VAL	N	N	119.191	0.078	1
143	1	13	ALA	H	H	7.610	0.006	1
144	1	13	ALA	HA	H	4.059	0.012	1
145	1	13	ALA	HB1	H	1.386	0.004	1
146	1	13	ALA	HB2	H	1.386	0.004	1
147	1	13	ALA	HB3	H	1.386	0.004	1
148	1	13	ALA	C	C	175.556	0.000	1
149	1	13	ALA	CA	C	55.325	0.030	1
150	1	13	ALA	CB	C	17.620	0.068	1
151	1	13	ALA	N	N	121.320	0.070	1
152	1	14	ILE	H	H	7.553	0.010	1
153	1	14	ILE	HA	H	3.542	0.005	1
154	1	14	ILE	HB	H	1.730	0.017	1
155	1	14	ILE	HG12	H	1.643	0.019	2
156	1	14	ILE	HG13	H	1.365	0.017	2
157	1	14	ILE	HG21	H	0.870	0.000	1
158	1	14	ILE	HG22	H	0.870	0.000	1
159	1	14	ILE	HG23	H	0.870	0.000	1
160	1	14	ILE	HD11	H	0.676	0.009	1
161	1	14	ILE	HD12	H	0.676	0.009	1
162	1	14	ILE	HD13	H	0.676	0.009	1
163	1	14	ILE	C	C	177.334	0.001	1
164	1	14	ILE	CA	C	64.694	0.097	1
165	1	14	ILE	CB	C	38.017	0.018	1
166	1	14	ILE	CG1	C	28.662	0.018	1
167	1	14	ILE	CG2	C	18.415	0.000	1
168	1	14	ILE	CD1	C	13.521	0.016	1
169	1	14	ILE	N	N	120.315	0.066	1
170	1	15	LEU	H	H	8.005	0.006	1
171	1	15	LEU	HA	H	3.844	0.012	1
172	1	15	LEU	HG	H	1.237	0.017	1
173	1	15	LEU	HD11	H	0.764	0.012	2
174	1	15	LEU	HD12	H	0.764	0.012	2
175	1	15	LEU	HD13	H	0.764	0.012	2
176	1	15	LEU	HD21	H	0.637	0.005	2
177	1	15	LEU	HD22	H	0.637	0.005	2
178	1	15	LEU	HD23	H	0.637	0.005	2
179	1	15	LEU	C	C	177.663	0.010	1
180	1	15	LEU	CA	C	58.015	0.025	1
181	1	15	LEU	CB	C	42.164	0.016	1
182	1	15	LEU	CG	C	27.124	0.002	1
183	1	15	LEU	CD1	C	22.207	0.035	2
184	1	15	LEU	CD2	C	25.941	0.000	2
185	1	15	LEU	N	N	122.722	0.072	1
186	1	16	ASP	H	H	9.215	0.009	1
187	1	16	ASP	HA	H	4.194	0.019	1
188	1	16	ASP	HB2	H	2.681	0.473	2
189	1	16	ASP	HB3	H	2.419	0.343	2
190	1	16	ASP	C	C	179.555	0.002	1
191	1	16	ASP	CA	C	57.179	0.048	1
192	1	16	ASP	CB	C	39.301	0.071	1
193	1	16	ASP	N	N	119.342	0.061	1
194	1	17	ALA	H	H	7.782	0.007	1
195	1	17	ALA	HA	H	3.719	0.026	1
196	1	17	ALA	HB1	H	1.393	0.009	1
197	1	17	ALA	HB2	H	1.393	0.009	1
198	1	17	ALA	HB3	H	1.393	0.009	1
199	1	17	ALA	C	C	180.022	0.004	1
200	1	17	ALA	CA	C	54.966	0.089	1
201	1	17	ALA	CB	C	17.692	0.078	1
202	1	17	ALA	N	N	123.292	0.078	1
203	1	18	TYR	H	H	7.967	0.012	1
204	1	18	TYR	HA	H	3.904	0.000	1
205	1	18	TYR	HB2	H	3.030	0.019	1
206	1	18	TYR	HB3	H	3.030	0.019	1
207	1	18	TYR	HD1	H	6.929	0.018	1
208	1	18	TYR	HD2	H	6.929	0.018	1
209	1	18	TYR	HE1	H	6.661	0.019	1
210	1	18	TYR	HE2	H	6.661	0.019	1
211	1	18	TYR	C	C	176.310	0.010	1
212	1	18	TYR	CA	C	61.892	0.040	1
213	1	18	TYR	CB	C	38.521	0.018	1
214	1	18	TYR	N	N	121.605	0.106	1
215	1	19	VAL	H	H	8.691	0.006	1
216	1	19	VAL	HA	H	2.998	0.010	1
217	1	19	VAL	HB	H	2.029	0.009	1
218	1	19	VAL	HG11	H	0.911	0.019	2
219	1	19	VAL	HG12	H	0.911	0.019	2
220	1	19	VAL	HG13	H	0.911	0.019	2
221	1	19	VAL	HG21	H	0.550	0.008	2
222	1	19	VAL	HG22	H	0.550	0.008	2
223	1	19	VAL	HG23	H	0.550	0.008	2
224	1	19	VAL	C	C	177.732	0.000	1
225	1	19	VAL	CA	C	66.909	0.102	1
226	1	19	VAL	CB	C	31.943	0.139	1
227	1	19	VAL	CG1	C	24.346	0.063	2
228	1	19	VAL	CG2	C	21.020	0.067	2
229	1	19	VAL	N	N	119.023	0.069	1
230	1	20	LYS	H	H	7.505	0.010	1
231	1	20	LYS	HA	H	3.924	0.004	1
232	1	20	LYS	HB2	H	1.692	0.019	1
233	1	20	LYS	HB3	H	1.692	0.019	1
234	1	20	LYS	HG2	H	1.242	0.026	2
235	1	20	LYS	HG3	H	1.254	0.025	2
236	1	20	LYS	HD2	H	1.488	0.003	2
237	1	20	LYS	HD3	H	1.488	0.003	2
238	1	20	LYS	HE2	H	2.773	0.004	2
239	1	20	LYS	HE3	H	2.774	0.004	2
240	1	20	LYS	C	C	179.300	0.002	1
241	1	20	LYS	CA	C	58.790	0.039	1
242	1	20	LYS	CB	C	32.469	0.049	1
243	1	20	LYS	CG	C	24.582	0.070	1
244	1	20	LYS	CD	C	29.120	0.073	1
245	1	20	LYS	CE	C	41.917	0.080	1
246	1	20	LYS	N	N	117.098	0.072	1
247	1	21	ARG	H	H	7.792	0.007	1
248	1	21	ARG	HA	H	3.814	0.021	1
249	1	21	ARG	HB2	H	1.655	0.002	2
250	1	21	ARG	HB3	H	1.552	0.004	2
251	1	21	ARG	HG2	H	1.418	0.025	1
252	1	21	ARG	HD2	H	2.904	0.010	1
253	1	21	ARG	HD3	H	2.904	0.010	1
254	1	21	ARG	C	C	177.535	0.056	1
255	1	21	ARG	CA	C	58.736	0.018	1
256	1	21	ARG	CB	C	29.880	0.046	1
257	1	21	ARG	CG	C	27.036	0.118	1
258	1	21	ARG	CD	C	43.235	0.052	1
259	1	21	ARG	N	N	120.444	0.079	1
260	1	22	ALA	H	H	8.242	0.015	1
261	1	22	ALA	HA	H	4.064	0.452	1
262	1	22	ALA	HB1	H	0.659	0.008	1
263	1	22	ALA	HB2	H	0.659	0.008	1
264	1	22	ALA	HB3	H	0.659	0.008	1
265	1	22	ALA	C	C	177.298	0.006	1
266	1	22	ALA	CA	C	51.744	0.091	1
267	1	22	ALA	CB	C	18.469	0.047	1
268	1	22	ALA	N	N	118.567	0.081	1
269	1	23	GLY	H	H	7.333	0.007	1
270	1	23	GLY	HA2	H	3.891	0.578	1
271	1	23	GLY	HA3	H	3.891	0.578	1
272	1	23	GLY	C	C	175.308	0.008	1
273	1	23	GLY	CA	C	46.490	0.038	1
274	1	23	GLY	N	N	108.047	0.082	1
275	1	24	LEU	H	H	7.788	0.017	1
276	1	24	LEU	HA	H	4.013	0.002	1
277	1	24	LEU	HB2	H	1.930	0.033	1
278	1	24	LEU	HB3	H	1.930	0.033	1
279	1	24	LEU	HG	H	1.930	0.033	1
280	1	24	LEU	HD11	H	0.749	0.000	1
281	1	24	LEU	HD12	H	0.749	0.000	1
282	1	24	LEU	HD13	H	0.749	0.000	1
283	1	24	LEU	HD21	H	0.749	0.000	1
284	1	24	LEU	HD22	H	0.749	0.000	1
285	1	24	LEU	HD23	H	0.749	0.000	1
286	1	24	LEU	C	C	176.663	0.000	1
287	1	24	LEU	CA	C	52.339	0.000	1
288	1	24	LEU	CB	C	42.345	0.000	1
289	1	24	LEU	N	N	118.749	0.147	1
290	1	25	PRO	HA	H	4.355	0.358	1
291	1	25	PRO	HB2	H	2.300	0.553	2
292	1	25	PRO	HB3	H	2.372	0.609	2
293	1	25	PRO	HG2	H	2.161	0.585	2
294	1	25	PRO	HG3	H	1.914	0.499	2
295	1	25	PRO	HD2	H	3.646	0.005	2
296	1	25	PRO	HD3	H	3.499	0.005	2
297	1	25	PRO	C	C	176.029	0.000	1
298	1	25	PRO	CA	C	64.121	0.057	1
299	1	25	PRO	CB	C	32.330	0.180	1
300	1	25	PRO	CG	C	27.014	0.115	1
301	1	25	PRO	CD	C	50.438	0.096	1
302	1	26	SER	H	H	6.676	0.023	1
303	1	26	SER	HA	H	4.844	0.574	1
304	1	26	SER	HB2	H	4.097	0.015	2
305	1	26	SER	HB3	H	3.827	0.009	2
306	1	26	SER	C	C	173.736	0.006	1
307	1	26	SER	CA	C	56.466	0.058	1
308	1	26	SER	CB	C	66.047	0.023	1
309	1	26	SER	N	N	108.664	0.075	1
310	1	27	ARG	H	H	8.984	0.010	1
311	1	27	ARG	HA	H	3.772	0.007	1
312	1	27	ARG	HB2	H	1.737	0.000	1
313	1	27	ARG	HB3	H	1.737	0.000	1
314	1	27	ARG	HG2	H	1.422	0.024	2
315	1	27	ARG	HG3	H	1.428	0.020	2
316	1	27	ARG	HD2	H	3.156	0.011	1
317	1	27	ARG	HD3	H	3.156	0.011	1
318	1	27	ARG	HE	H	9.772	0.000	1
319	1	27	ARG	C	C	178.697	0.015	1
320	1	27	ARG	CA	C	60.451	0.050	1
321	1	27	ARG	CB	C	30.912	0.048	1
322	1	27	ARG	CG	C	29.078	0.083	1
323	1	27	ARG	CD	C	43.633	0.061	1
324	1	27	ARG	N	N	119.887	0.088	1
325	1	27	ARG	NE	N	85.436	0.000	1
326	1	28	SER	H	H	8.364	0.016	1
327	1	28	SER	HB2	H	3.843	0.004	1
328	1	28	SER	HB3	H	3.843	0.004	1
329	1	28	SER	C	C	175.644	0.000	1
330	1	28	SER	CA	C	63.208	0.000	1
331	1	28	SER	CB	C	64.828	0.000	1
332	1	28	SER	N	N	114.809	0.077	1
333	1	29	ALA	HA	H	4.178	0.017	1
334	1	29	ALA	HB1	H	1.395	0.007	1
335	1	29	ALA	HB2	H	1.395	0.007	1
336	1	29	ALA	HB3	H	1.395	0.007	1
337	1	29	ALA	C	C	172.426	0.000	1
338	1	29	ALA	CA	C	54.561	0.051	1
339	1	29	ALA	CB	C	18.507	0.027	1
340	1	30	GLY	H	H	7.674	0.014	1
341	1	30	GLY	HA2	H	3.387	0.009	2
342	1	30	GLY	HA3	H	3.590	0.016	2
343	1	30	GLY	C	C	173.996	0.008	1
344	1	30	GLY	CA	C	47.510	0.085	1
345	1	30	GLY	N	N	104.695	0.083	1
346	1	31	LEU	H	H	7.897	0.009	1
347	1	31	LEU	HA	H	4.125	0.625	1
348	1	31	LEU	HB2	H	1.752	0.015	1
349	1	31	LEU	HB3	H	1.752	0.015	1
350	1	31	LEU	HG	H	1.411	0.552	1
351	1	31	LEU	HD11	H	0.624	0.010	2
352	1	31	LEU	HD12	H	0.624	0.010	2
353	1	31	LEU	HD13	H	0.624	0.010	2
354	1	31	LEU	HD21	H	0.622	0.009	2
355	1	31	LEU	HD22	H	0.622	0.009	2
356	1	31	LEU	HD23	H	0.622	0.009	2
357	1	31	LEU	C	C	177.642	0.011	1
358	1	31	LEU	CA	C	57.396	0.142	1
359	1	31	LEU	CB	C	41.574	0.080	1
360	1	31	LEU	CG	C	26.826	0.057	1
361	1	31	LEU	CD1	C	25.810	0.112	2
362	1	31	LEU	CD2	C	24.406	0.069	2
363	1	31	LEU	N	N	121.623	0.055	1
364	1	32	GLN	H	H	7.912	0.006	1
365	1	32	GLN	HA	H	3.587	0.006	1
366	1	32	GLN	HB2	H	2.127	0.028	2
367	1	32	GLN	HB3	H	2.021	0.006	2
368	1	32	GLN	HG2	H	2.384	0.004	1
369	1	32	GLN	HG3	H	2.384	0.004	1
370	1	32	GLN	HE21	H	7.887	0.011	1
371	1	32	GLN	HE22	H	6.670	0.011	1
372	1	32	GLN	C	C	178.303	0.008	1
373	1	32	GLN	CA	C	59.562	0.063	1
374	1	32	GLN	CB	C	28.263	0.062	1
375	1	32	GLN	CG	C	34.247	0.064	1
376	1	32	GLN	N	N	117.208	0.063	1
377	1	32	GLN	NE2	N	111.974	0.291	1
378	1	33	HIS	H	H	7.861	0.014	1
379	1	33	HIS	HA	H	3.968	0.010	1
380	1	33	HIS	HB2	H	3.172	0.031	2
381	1	33	HIS	HB3	H	3.052	0.015	2
382	1	33	HIS	C	C	176.922	0.018	1
383	1	33	HIS	CA	C	60.033	0.095	1
384	1	33	HIS	CB	C	30.459	0.104	1
385	1	33	HIS	N	N	117.711	0.064	1
386	1	34	ALA	H	H	7.904	0.009	1
387	1	34	ALA	HA	H	3.902	0.000	1
388	1	34	ALA	HB1	H	1.074	0.010	1
389	1	34	ALA	HB2	H	1.074	0.010	1
390	1	34	ALA	HB3	H	1.074	0.010	1
391	1	34	ALA	C	C	178.283	0.019	1
392	1	34	ALA	CA	C	54.568	0.053	1
393	1	34	ALA	CB	C	17.508	0.075	1
394	1	34	ALA	N	N	120.489	0.084	1
395	1	35	ILE	H	H	7.423	0.007	1
396	1	35	ILE	HA	H	3.252	0.012	1
397	1	35	ILE	HB	H	1.701	0.006	1
398	1	35	ILE	HG12	H	1.498	0.003	1
399	1	35	ILE	HG13	H	1.498	0.003	1
400	1	35	ILE	HG21	H	0.687	0.026	1
401	1	35	ILE	HG22	H	0.687	0.026	1
402	1	35	ILE	HG23	H	0.687	0.026	1
403	1	35	ILE	HD11	H	0.579	0.006	1
404	1	35	ILE	HD12	H	0.579	0.006	1
405	1	35	ILE	HD13	H	0.579	0.006	1
406	1	35	ILE	C	C	176.922	0.010	1
407	1	35	ILE	CA	C	63.630	0.081	1
408	1	35	ILE	CB	C	37.798	0.044	1
409	1	35	ILE	CG1	C	29.000	0.000	1
410	1	35	ILE	CG2	C	18.242	0.048	1
411	1	35	ILE	CD1	C	14.345	0.073	1
412	1	35	ILE	N	N	113.877	0.070	1
413	1	36	ARG	H	H	7.245	0.015	1
414	1	36	ARG	HA	H	3.713	0.010	1
415	1	36	ARG	HB2	H	1.632	0.017	1
416	1	36	ARG	HB3	H	1.632	0.017	1
417	1	36	ARG	HG2	H	1.446	0.013	2
418	1	36	ARG	HG3	H	1.439	0.014	2
419	1	36	ARG	HD2	H	2.831	0.000	2
420	1	36	ARG	HD3	H	2.888	0.000	2
421	1	36	ARG	HE	H	7.655	0.000	1
422	1	36	ARG	C	C	178.723	0.014	1
423	1	36	ARG	CA	C	59.066	0.042	1
424	1	36	ARG	CB	C	29.609	0.087	1
425	1	36	ARG	CG	C	27.785	0.124	1
426	1	36	ARG	CD	C	43.486	0.004	1
427	1	36	ARG	N	N	116.762	0.106	1
428	1	36	ARG	NE	N	85.149	0.000	1
429	1	37	VAL	H	H	7.353	0.019	1
430	1	37	VAL	HA	H	3.775	0.013	1
431	1	37	VAL	HB	H	2.179	0.487	1
432	1	37	VAL	HG11	H	0.663	0.008	2
433	1	37	VAL	HG12	H	0.663	0.008	2
434	1	37	VAL	HG13	H	0.663	0.008	2
435	1	37	VAL	HG21	H	0.652	0.006	2
436	1	37	VAL	HG22	H	0.652	0.006	2
437	1	37	VAL	HG23	H	0.652	0.006	2
438	1	37	VAL	C	C	176.683	0.005	1
439	1	37	VAL	CA	C	63.426	0.018	1
440	1	37	VAL	CB	C	31.113	0.046	1
441	1	37	VAL	CG1	C	21.156	0.000	2
442	1	37	VAL	CG2	C	20.861	0.106	2
443	1	37	VAL	N	N	115.097	0.165	1
444	1	38	LEU	H	H	7.252	0.014	1
445	1	38	LEU	HA	H	3.815	0.022	1
446	1	38	LEU	HB2	H	1.831	0.615	1
447	1	38	LEU	HB3	H	1.831	0.615	1
448	1	38	LEU	HG	H	1.053	0.031	1
449	1	38	LEU	HD11	H	0.284	0.028	2
450	1	38	LEU	HD12	H	0.284	0.028	2
451	1	38	LEU	HD13	H	0.284	0.028	2
452	1	38	LEU	HD21	H	-0.026	0.021	2
453	1	38	LEU	HD22	H	-0.026	0.021	2
454	1	38	LEU	HD23	H	-0.026	0.021	2
455	1	38	LEU	C	C	177.228	0.011	1
456	1	38	LEU	CA	C	55.282	0.096	1
457	1	38	LEU	CB	C	40.832	0.070	1
458	1	38	LEU	CD1	C	24.607	0.039	2
459	1	38	LEU	CD2	C	20.895	0.086	2
460	1	38	LEU	N	N	119.372	0.123	1
461	1	39	ARG	H	H	7.253	0.007	1
462	1	39	ARG	HA	H	3.960	0.019	1
463	1	39	ARG	HB2	H	1.945	0.036	1
464	1	39	ARG	HB3	H	1.945	0.036	1
465	1	39	ARG	HG2	H	1.462	0.003	1
466	1	39	ARG	HG3	H	1.462	0.003	1
467	1	39	ARG	HD2	H	3.151	0.000	1
468	1	39	ARG	HD3	H	3.151	0.000	1
469	1	39	ARG	HE	H	7.080	0.000	1
470	1	39	ARG	C	C	175.394	0.000	1
471	1	39	ARG	CA	C	56.759	0.157	1
472	1	39	ARG	CB	C	29.794	0.082	1
473	1	39	ARG	N	N	118.604	0.119	1
474	1	39	ARG	NE	N	84.358	0.000	1
475	1	40	TYR	H	H	7.857	0.007	1
476	1	40	TYR	HA	H	3.990	0.004	1
477	1	40	TYR	HB2	H	3.090	0.004	2
478	1	40	TYR	HB3	H	3.051	0.001	2
479	1	40	TYR	HD1	H	6.747	0.002	1
480	1	40	TYR	HD2	H	6.747	0.002	1
481	1	40	TYR	HE1	H	6.583	0.002	1
482	1	40	TYR	HE2	H	6.583	0.002	1
483	1	40	TYR	CA	C	55.884	0.000	1
484	1	40	TYR	CB	C	37.999	0.000	1
485	1	40	TYR	N	N	121.296	0.115	1
486	1	41	PRO	HA	H	4.815	0.706	1
487	1	41	PRO	HB2	H	2.490	0.006	2
488	1	41	PRO	HB3	H	2.505	0.009	2
489	1	41	PRO	HG2	H	1.764	0.010	1
490	1	41	PRO	HG3	H	1.764	0.010	1
491	1	41	PRO	C	C	176.553	0.027	1
492	1	41	PRO	CA	C	63.638	0.006	1
493	1	41	PRO	CB	C	31.856	0.060	1
494	1	41	PRO	CG	C	27.326	0.000	1
495	1	42	THR	H	H	7.923	0.006	1
496	1	42	THR	HA	H	4.235	0.008	1
497	1	42	THR	HB	H	4.091	0.009	1
498	1	42	THR	HG21	H	1.062	0.000	1
499	1	42	THR	HG22	H	1.062	0.000	1
500	1	42	THR	HG23	H	1.062	0.000	1
501	1	42	THR	C	C	174.469	0.009	1
502	1	42	THR	CA	C	61.435	0.061	1
503	1	42	THR	CB	C	69.944	0.080	1
504	1	42	THR	N	N	112.798	0.085	1
505	1	43	LEU	H	H	8.156	0.020	1
506	1	43	LEU	HA	H	4.168	0.010	1
507	1	43	LEU	HB2	H	1.459	0.016	1
508	1	43	LEU	HB3	H	1.459	0.016	1
509	1	43	LEU	HG	H	1.459	0.016	1
510	1	43	LEU	HD11	H	0.697	0.003	2
511	1	43	LEU	HD12	H	0.697	0.003	2
512	1	43	LEU	HD13	H	0.697	0.003	2
513	1	43	LEU	HD21	H	0.697	0.003	2
514	1	43	LEU	HD22	H	0.697	0.003	2
515	1	43	LEU	HD23	H	0.697	0.003	2
516	1	43	LEU	C	C	177.241	0.004	1
517	1	43	LEU	CA	C	55.256	0.079	1
518	1	43	LEU	CB	C	42.228	0.065	1
519	1	43	LEU	CG	C	26.972	0.000	1
520	1	43	LEU	CD1	C	24.858	0.000	2
521	1	43	LEU	CD2	C	23.482	0.000	2
522	1	43	LEU	N	N	123.897	0.122	1
523	1	44	GLU	H	H	8.221	0.003	1
524	1	44	GLU	HA	H	4.042	0.003	1
525	1	44	GLU	HB2	H	1.900	0.016	1
526	1	44	GLU	HB3	H	1.900	0.016	1
527	1	44	GLU	HG2	H	2.078	0.012	1
528	1	44	GLU	HG3	H	2.078	0.012	1
529	1	44	GLU	C	C	176.241	0.087	1
530	1	44	GLU	CA	C	56.857	0.107	1
531	1	44	GLU	CB	C	30.015	0.097	1
532	1	44	GLU	N	N	120.527	0.173	1
533	1	45	ASP	H	H	7.983	0.016	1
534	1	45	ASP	HA	H	4.346	0.009	1
535	1	45	ASP	HB2	H	2.612	0.526	1
536	1	45	ASP	HB3	H	2.612	0.526	1
537	1	45	ASP	C	C	175.916	0.020	1
538	1	45	ASP	CA	C	54.579	0.032	1
539	1	45	ASP	CB	C	41.108	0.068	1
540	1	45	ASP	N	N	120.186	0.041	1
541	1	46	ASP	H	H	8.016	0.008	1
542	1	46	ASP	HA	H	4.700	0.702	1
543	1	46	ASP	HB2	H	2.393	0.000	1
544	1	46	ASP	HB3	H	2.393	0.000	1
545	1	46	ASP	C	C	176.513	0.021	1
546	1	46	ASP	CA	C	54.495	0.047	1
547	1	46	ASP	CB	C	40.873	0.024	1
548	1	46	ASP	N	N	120.056	0.034	1
549	1	47	TYR	H	H	7.898	0.006	1
550	1	47	TYR	HB2	H	2.919	0.007	2
551	1	47	TYR	HB3	H	2.923	0.005	2
552	1	47	TYR	HE1	H	6.644	0.004	1
553	1	47	TYR	HE2	H	6.644	0.004	1
554	1	47	TYR	C	C	176.112	0.010	1
555	1	47	TYR	CA	C	58.481	0.009	1
556	1	47	TYR	CB	C	38.160	0.115	1
557	1	47	TYR	N	N	120.127	0.046	1
558	1	48	ALA	H	H	7.873	0.007	1
559	1	48	ALA	HA	H	4.240	0.000	1
560	1	48	ALA	HB1	H	1.371	0.546	1
561	1	48	ALA	HB2	H	1.371	0.546	1
562	1	48	ALA	HB3	H	1.371	0.546	1
563	1	48	ALA	C	C	177.938	0.020	1
564	1	48	ALA	CA	C	53.416	0.037	1
565	1	48	ALA	CB	C	18.782	0.087	1
566	1	48	ALA	N	N	123.263	0.124	1
567	1	49	ASN	H	H	7.919	0.010	1
568	1	49	ASN	HA	H	4.449	0.017	1
569	1	49	ASN	HB2	H	2.512	0.014	2
570	1	49	ASN	HB3	H	2.502	0.026	2
571	1	49	ASN	HD21	H	7.498	0.008	1
572	1	49	ASN	HD22	H	6.713	0.034	1
573	1	49	ASN	C	C	175.345	0.014	1
574	1	49	ASN	CA	C	53.406	0.108	1
575	1	49	ASN	CB	C	38.711	0.059	1
576	1	49	ASN	N	N	116.045	0.090	1
577	1	49	ASN	ND2	N	112.831	0.301	1
578	1	50	ALA	H	H	7.830	0.012	1
579	1	50	ALA	HA	H	4.000	0.033	1
580	1	50	ALA	HB1	H	1.362	0.615	1
581	1	50	ALA	HB2	H	1.362	0.615	1
582	1	50	ALA	HB3	H	1.362	0.615	1
583	1	50	ALA	C	C	177.651	0.008	1
584	1	50	ALA	CA	C	53.166	0.119	1
585	1	50	ALA	CB	C	18.754	0.033	1
586	1	50	ALA	N	N	123.424	0.060	1
587	1	51	TRP	H	H	7.821	0.006	1
588	1	51	TRP	HA	H	4.505	0.000	1
589	1	51	TRP	HB2	H	3.037	0.003	1
590	1	51	TRP	HB3	H	3.037	0.003	1
591	1	51	TRP	HD1	H	7.001	0.000	1
592	1	51	TRP	HE1	H	9.849	0.000	1
593	1	51	TRP	HE3	H	7.001	0.000	1
594	1	51	TRP	HZ2	H	7.001	0.000	1
595	1	51	TRP	HZ3	H	7.001	0.000	1
596	1	51	TRP	HH2	H	7.001	0.000	1
597	1	51	TRP	C	C	176.516	0.007	1
598	1	51	TRP	CA	C	57.726	0.025	1
599	1	51	TRP	CB	C	29.060	0.084	1
600	1	51	TRP	N	N	118.963	0.057	1
601	1	51	TRP	NE1	N	128.443	0.000	1
602	1	52	GLN	H	H	7.664	0.012	1
603	1	52	GLN	HA	H	3.939	0.000	1
604	1	52	GLN	HB2	H	1.882	0.000	1
605	1	52	GLN	HB3	H	1.882	0.000	1
606	1	52	GLN	HE21	H	7.157	0.009	1
607	1	52	GLN	HE22	H	6.616	0.009	1
608	1	52	GLN	C	C	175.890	0.009	1
609	1	52	GLN	CA	C	56.187	0.081	1
610	1	52	GLN	CB	C	29.163	0.067	1
611	1	52	GLN	CG	C	33.354	0.043	1
612	1	52	GLN	N	N	121.045	0.056	1
613	1	52	GLN	NE2	N	111.206	0.024	1
614	1	53	GLU	H	H	7.922	0.008	1
615	1	53	GLU	HA	H	3.926	0.021	1
616	1	53	GLU	HB2	H	1.730	0.015	1
617	1	53	GLU	HB3	H	1.730	0.015	1
618	1	53	GLU	HG2	H	1.994	0.004	1
619	1	53	GLU	HG3	H	1.994	0.004	1
620	1	53	GLU	C	C	176.478	0.018	1
621	1	53	GLU	CA	C	56.770	0.017	1
622	1	53	GLU	CB	C	29.882	0.004	1
623	1	53	GLU	N	N	120.642	0.082	1
624	1	54	TRP	H	H	7.886	0.005	1
625	1	54	TRP	HA	H	4.445	0.020	1
626	1	54	TRP	HB2	H	3.147	0.351	2
627	1	54	TRP	HB3	H	3.144	0.344	2
628	1	54	TRP	HD1	H	7.038	0.003	1
629	1	54	TRP	HE1	H	9.930	0.004	1
630	1	54	TRP	HE3	H	7.344	0.003	1
631	1	54	TRP	HZ2	H	7.244	0.004	1
632	1	54	TRP	HZ3	H	6.876	0.003	1
633	1	54	TRP	HH2	H	6.976	0.003	1
634	1	54	TRP	C	C	176.340	0.014	1
635	1	54	TRP	CA	C	57.535	0.005	1
636	1	54	TRP	CB	C	29.417	0.107	1
637	1	54	TRP	N	N	121.598	0.059	1
638	1	54	TRP	NE1	N	129.220	0.000	1
639	1	55	SER	H	H	7.786	0.007	1
640	1	55	SER	HA	H	4.049	0.009	1
641	1	55	SER	HB2	H	3.519	0.013	1
642	1	55	SER	HB3	H	3.519	0.013	1
643	1	55	SER	C	C	173.866	0.012	1
644	1	55	SER	CA	C	58.193	0.015	1
645	1	55	SER	CB	C	63.792	0.039	1
646	1	55	SER	N	N	117.041	0.074	1
647	1	56	ALA	H	H	7.890	0.008	1
648	1	56	ALA	HA	H	4.381	0.697	1
649	1	56	ALA	HB1	H	1.418	0.583	1
650	1	56	ALA	HB2	H	1.418	0.583	1
651	1	56	ALA	HB3	H	1.418	0.583	1
652	1	56	ALA	C	C	177.410	0.003	1
653	1	56	ALA	CA	C	52.430	0.035	1
654	1	56	ALA	CB	C	19.014	0.060	1
655	1	56	ALA	N	N	125.602	0.049	1
656	1	57	ALA	H	H	7.929	0.006	1
657	1	57	ALA	HA	H	4.330	0.616	1
658	1	57	ALA	HB1	H	1.453	0.615	1
659	1	57	ALA	HB2	H	1.453	0.615	1
660	1	57	ALA	HB3	H	1.453	0.615	1
661	1	57	ALA	C	C	178.066	0.007	1
662	1	57	ALA	CA	C	52.609	0.037	1
663	1	57	ALA	CB	C	19.130	0.038	1
664	1	57	ALA	N	N	122.560	0.064	1
665	1	58	GLY	H	H	8.019	0.007	1
666	1	58	GLY	HA2	H	4.052	0.656	1
667	1	58	GLY	HA3	H	4.052	0.656	1
668	1	58	GLY	C	C	173.789	0.001	1
669	1	58	GLY	CA	C	45.124	0.014	1
670	1	58	GLY	N	N	107.484	0.050	1
671	1	59	ASP	H	H	8.044	0.007	1
672	1	59	ASP	HA	H	4.499	0.009	1
673	1	59	ASP	HB2	H	2.525	0.001	1
674	1	59	ASP	HB3	H	2.525	0.001	1
675	1	59	ASP	C	C	176.550	0.004	1
676	1	59	ASP	CA	C	54.239	0.025	1
677	1	59	ASP	CB	C	41.100	0.030	1
678	1	59	ASP	N	N	120.323	0.059	1
679	1	60	THR	H	H	7.948	0.007	1
680	1	60	THR	HA	H	4.076	0.011	1
681	1	60	THR	HB	H	4.066	0.012	1
682	1	60	THR	HG21	H	0.979	0.011	1
683	1	60	THR	HG22	H	0.979	0.011	1
684	1	60	THR	HG23	H	0.979	0.011	1
685	1	60	THR	C	C	174.350	0.010	1
686	1	60	THR	CA	C	61.935	0.057	1
687	1	60	THR	CB	C	69.610	0.010	1
688	1	60	THR	N	N	113.605	0.087	1
689	1	61	ASP	H	H	8.164	0.010	1
690	1	61	ASP	HA	H	4.391	0.020	1
691	1	61	ASP	HB2	H	2.407	0.019	1
692	1	61	ASP	HB3	H	2.407	0.019	1
693	1	61	ASP	C	C	176.002	0.004	1
694	1	61	ASP	CA	C	54.554	0.061	1
695	1	61	ASP	CB	C	40.970	0.045	1
696	1	61	ASP	N	N	122.470	0.046	1
697	1	62	ALA	H	H	7.916	0.009	1
698	1	62	ALA	HA	H	4.299	0.552	1
699	1	62	ALA	HB1	H	1.256	0.467	1
700	1	62	ALA	HB2	H	1.256	0.467	1
701	1	62	ALA	HB3	H	1.256	0.467	1
702	1	62	ALA	C	C	177.437	0.002	1
703	1	62	ALA	CA	C	52.566	0.034	1
704	1	62	ALA	CB	C	18.926	0.068	1
705	1	62	ALA	N	N	123.611	0.054	1
706	1	63	TRP	H	H	7.859	0.006	1
707	1	63	TRP	HA	H	4.476	0.007	1
708	1	63	TRP	HB2	H	3.214	0.388	2
709	1	63	TRP	HB3	H	3.216	0.387	2
710	1	63	TRP	HD1	H	7.098	0.004	1
711	1	63	TRP	HE1	H	9.946	0.018	1
712	1	63	TRP	HE3	H	7.428	0.004	1
713	1	63	TRP	HZ2	H	7.298	0.005	1
714	1	63	TRP	HZ3	H	6.954	0.005	1
715	1	63	TRP	HH2	H	7.025	0.004	1
716	1	63	TRP	C	C	176.172	0.004	1
717	1	63	TRP	CA	C	57.321	0.009	1
718	1	63	TRP	CB	C	29.305	0.085	1
719	1	63	TRP	N	N	119.960	0.064	1
720	1	63	TRP	NE1	N	129.224	0.108	1
721	1	64	GLU	H	H	7.955	0.021	1
722	1	64	GLU	HA	H	3.963	0.018	1
723	1	64	GLU	HB2	H	1.677	0.002	1
724	1	64	GLU	HB3	H	1.677	0.002	1
725	1	64	GLU	HG2	H	1.896	0.014	1
726	1	64	GLU	HG3	H	1.896	0.014	1
727	1	64	GLU	C	C	175.912	0.016	1
728	1	64	GLU	CA	C	56.417	0.065	1
729	1	64	GLU	CB	C	30.311	0.047	1
730	1	64	GLU	N	N	122.072	0.106	1
731	1	65	GLN	H	H	8.057	0.007	1
732	1	65	GLN	HA	H	4.117	0.024	1
733	1	65	GLN	HB2	H	1.877	0.008	1
734	1	65	GLN	HB3	H	1.877	0.008	1
735	1	65	GLN	HG2	H	2.145	0.001	1
736	1	65	GLN	HG3	H	2.145	0.001	1
737	1	65	GLN	HE21	H	7.368	0.008	1
738	1	65	GLN	HE22	H	6.682	0.007	1
739	1	65	GLN	C	C	175.943	0.009	1
740	1	65	GLN	CA	C	55.742	0.032	1
741	1	65	GLN	CB	C	29.416	0.043	1
742	1	65	GLN	CG	C	33.659	0.045	1
743	1	65	GLN	N	N	120.915	0.014	1
744	1	65	GLN	NE2	N	111.803	0.032	1
745	1	66	THR	H	H	8.070	0.007	1
746	1	66	THR	HA	H	4.188	0.014	1
747	1	66	THR	HB	H	3.998	0.008	1
748	1	66	THR	HG21	H	1.008	0.005	1
749	1	66	THR	HG22	H	1.008	0.005	1
750	1	66	THR	HG23	H	1.008	0.005	1
751	1	66	THR	C	C	174.408	0.002	1
752	1	66	THR	CA	C	61.810	0.031	1
753	1	66	THR	CB	C	69.733	0.012	1
754	1	66	THR	CG2	C	21.501	0.000	1
755	1	66	THR	N	N	116.198	0.066	1
756	1	67	VAL	H	H	8.041	0.005	1
757	1	67	VAL	HA	H	3.980	0.011	1
758	1	67	VAL	HB	H	1.890	0.003	1
759	1	67	VAL	HG11	H	0.752	0.001	1
760	1	67	VAL	HG12	H	0.752	0.001	1
761	1	67	VAL	HG13	H	0.752	0.001	1
762	1	67	VAL	HG21	H	0.752	0.001	1
763	1	67	VAL	HG22	H	0.752	0.001	1
764	1	67	VAL	HG23	H	0.752	0.001	1
765	1	67	VAL	C	C	176.421	0.004	1
766	1	67	VAL	CA	C	62.247	0.041	1
767	1	67	VAL	CB	C	32.748	0.044	1
768	1	67	VAL	N	N	122.399	0.064	1
769	1	68	GLY	H	H	8.253	0.005	1
770	1	68	GLY	HA2	H	4.063	0.615	1
771	1	68	GLY	HA3	H	4.063	0.615	1
772	1	68	GLY	C	C	173.725	0.002	1
773	1	68	GLY	CA	C	45.078	0.024	1
774	1	68	GLY	N	N	112.333	0.051	1
775	1	69	ASP	H	H	8.133	0.007	1
776	1	69	ASP	HA	H	4.422	0.004	1
777	1	69	ASP	HB2	H	2.517	0.003	1
778	1	69	ASP	HB3	H	2.517	0.003	1
779	1	69	ASP	C	C	176.841	0.017	1
780	1	69	ASP	CA	C	54.289	0.043	1
781	1	69	ASP	CB	C	41.158	0.035	1
782	1	69	ASP	N	N	120.337	0.041	1
783	1	70	GLY	H	H	8.313	0.006	1
784	1	70	GLY	HA2	H	3.983	0.551	1
785	1	70	GLY	HA3	H	3.983	0.551	1
786	1	70	GLY	C	C	174.289	0.004	1
787	1	70	GLY	CA	C	45.342	0.091	1
788	1	70	GLY	N	N	109.296	0.054	1
789	1	71	VAL	H	H	7.865	0.007	1
790	1	71	VAL	HA	H	3.945	0.005	1
791	1	71	VAL	HB	H	1.946	0.006	1
792	1	71	VAL	HG11	H	0.745	0.008	1
793	1	71	VAL	HG12	H	0.745	0.008	1
794	1	71	VAL	HG13	H	0.745	0.008	1
795	1	71	VAL	HG21	H	0.745	0.008	1
796	1	71	VAL	HG22	H	0.745	0.008	1
797	1	71	VAL	HG23	H	0.745	0.008	1
798	1	71	VAL	C	C	176.775	0.008	1
799	1	71	VAL	CA	C	62.552	0.020	1
800	1	71	VAL	CB	C	32.403	0.041	1
801	1	71	VAL	N	N	119.142	0.057	1
802	1	72	GLY	H	H	8.355	0.005	1
803	1	72	GLY	HA2	H	4.043	0.614	1
804	1	72	GLY	HA3	H	4.043	0.614	1
805	1	72	GLY	C	C	173.688	0.013	1
806	1	72	GLY	CA	C	45.113	0.017	1
807	1	72	GLY	N	N	112.101	0.053	1
808	1	73	ASP	H	H	8.019	0.007	1
809	1	73	ASP	HA	H	4.440	0.014	1
810	1	73	ASP	HB2	H	2.441	0.007	1
811	1	73	ASP	HB3	H	2.441	0.007	1
812	1	73	ASP	C	C	175.539	0.001	1
813	1	73	ASP	CA	C	53.954	0.025	1
814	1	73	ASP	CB	C	41.194	0.045	1
815	1	73	ASP	N	N	120.391	0.059	1
816	1	74	ALA	H	H	7.987	0.005	1
817	1	74	ALA	HA	H	4.578	0.525	1
818	1	74	ALA	HB1	H	1.404	0.579	1
819	1	74	ALA	HB2	H	1.404	0.579	1
820	1	74	ALA	HB3	H	1.404	0.579	1
821	1	74	ALA	C	C	175.267	0.000	1
822	1	74	ALA	CA	C	50.433	0.097	1
823	1	74	ALA	CB	C	18.093	0.143	1
824	1	74	ALA	N	N	125.156	0.059	1
825	1	75	PRO	HA	H	4.423	0.551	1
826	1	75	PRO	HB2	H	2.320	0.583	1
827	1	75	PRO	HB3	H	2.320	0.583	1
828	1	75	PRO	HG2	H	1.830	0.024	1
829	1	75	PRO	HG3	H	1.830	0.024	1
830	1	75	PRO	HD2	H	3.894	0.761	2
831	1	75	PRO	HD3	H	3.961	0.702	2
832	1	75	PRO	C	C	176.004	0.002	1
833	1	75	PRO	CA	C	63.126	0.034	1
834	1	75	PRO	CB	C	31.792	0.060	1
835	1	75	PRO	CG	C	27.316	0.000	1
836	1	75	PRO	CD	C	50.233	0.028	1
837	1	76	ARG	H	H	7.858	0.006	1
838	1	76	ARG	HA	H	4.294	0.653	1
839	1	76	ARG	HB2	H	1.980	0.647	1
840	1	76	ARG	HB3	H	1.980	0.647	1
841	1	76	ARG	HG2	H	1.497	0.005	1
842	1	76	ARG	HG3	H	1.497	0.005	1
843	1	76	ARG	HD2	H	3.037	0.000	1
844	1	76	ARG	HD3	H	3.037	0.000	1
845	1	76	ARG	CA	C	57.169	0.013	1
846	1	76	ARG	CB	C	31.541	0.023	1
847	1	76	ARG	CG	C	24.680	0.009	1
848	1	76	ARG	N	N	126.557	0.054	1

Chemical Shifts 2

¹H: 33, ¹³C: 63, ¹⁵N: 19 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
849	1	34	ALA	CA	C	54.528	0.000	1
850	1	34	ALA	CB	C	17.727	0.000	1
851	1	35	ILE	H	H	7.478	0.011	1
852	1	35	ILE	CA	C	63.745	0.095	1
853	1	35	ILE	CB	C	37.956	0.062	1
854	1	35	ILE	CG1	C	29.043	0.000	1
855	1	35	ILE	CG2	C	18.144	0.000	1
856	1	35	ILE	CD1	C	14.540	0.000	1
857	1	35	ILE	N	N	113.871	0.040	1
858	1	36	ARG	H	H	7.224	0.008	1
859	1	36	ARG	CA	C	58.927	0.051	1
860	1	36	ARG	CB	C	29.642	0.111	1
861	1	36	ARG	CG	C	27.814	0.029	1
862	1	36	ARG	CD	C	43.424	0.056	1
863	1	36	ARG	N	N	116.374	0.036	1
864	1	37	VAL	H	H	7.289	0.016	1
865	1	37	VAL	CA	C	62.683	0.038	1
866	1	37	VAL	CB	C	31.138	0.037	1
867	1	37	VAL	CG1	C	20.523	0.000	2
868	1	37	VAL	CG2	C	20.894	0.000	2
869	1	37	VAL	N	N	113.910	0.066	1
870	1	38	LEU	H	H	7.265	0.007	1
871	1	38	LEU	CA	C	55.130	0.022	1
872	1	38	LEU	CB	C	41.051	0.144	1
873	1	38	LEU	CG	C	25.663	0.000	1
874	1	38	LEU	CD1	C	24.606	0.069	2
875	1	38	LEU	CD2	C	20.995	0.065	2
876	1	38	LEU	N	N	120.143	0.113	1
877	1	39	ARG	H	H	7.317	0.002	1
878	1	39	ARG	N	N	119.403	0.006	1
879	1	41	PRO	CA	C	62.649	0.018	1
880	1	41	PRO	CB	C	34.022	0.034	1
881	1	41	PRO	CG	C	24.492	0.000	1
882	1	41	PRO	CD	C	49.705	0.052	1
883	1	42	THR	H	H	8.246	0.008	1
884	1	42	THR	CA	C	62.229	0.000	1
885	1	42	THR	CB	C	69.832	0.044	1
886	1	42	THR	N	N	114.888	0.105	1
887	1	43	LEU	H	H	8.063	0.012	1
888	1	43	LEU	HB2	H	1.461	0.000	1
889	1	43	LEU	HB3	H	1.461	0.000	1
890	1	43	LEU	HG	H	1.461	0.000	1
891	1	43	LEU	HD11	H	0.692	0.000	1
892	1	43	LEU	HD12	H	0.692	0.000	1
893	1	43	LEU	HD13	H	0.692	0.000	1
894	1	43	LEU	HD21	H	0.692	0.000	1
895	1	43	LEU	HD22	H	0.692	0.000	1
896	1	43	LEU	HD23	H	0.692	0.000	1
897	1	43	LEU	CA	C	55.590	0.036	1
898	1	43	LEU	CB	C	42.155	0.049	1
899	1	43	LEU	N	N	123.379	0.049	1
900	1	44	GLU	H	H	8.218	0.005	1
901	1	44	GLU	CA	C	56.579	0.000	1
902	1	44	GLU	CB	C	29.866	0.000	1
903	1	44	GLU	CG	C	36.129	0.000	1
904	1	44	GLU	N	N	120.110	0.042	1
905	1	45	ASP	H	H	8.234	0.010	1
906	1	45	ASP	CA	C	54.309	0.000	1
907	1	45	ASP	CB	C	41.020	0.000	1
908	1	45	ASP	N	N	120.574	0.048	1
909	1	48	ALA	CA	C	52.751	0.135	1
910	1	48	ALA	CB	C	18.987	0.047	1
911	1	49	ASN	H	H	7.865	0.007	1
912	1	49	ASN	CA	C	52.944	0.006	1
913	1	49	ASN	CB	C	38.915	0.058	1
914	1	49	ASN	N	N	116.573	0.035	1
915	1	50	ALA	H	H	7.696	0.007	1
916	1	50	ALA	CA	C	52.265	0.030	1
917	1	50	ALA	CB	C	19.206	0.043	1
918	1	50	ALA	N	N	123.834	0.032	1
919	1	51	TRP	H	H	7.751	0.000	1
920	1	51	TRP	HA	H	4.519	0.000	1
921	1	51	TRP	N	N	119.115	0.000	1
922	1	54	TRP	CA	C	57.481	0.000	1
923	1	54	TRP	CB	C	29.573	0.000	1
924	1	55	SER	H	H	7.794	0.012	1
925	1	55	SER	CA	C	57.557	0.008	1
926	1	55	SER	CB	C	64.002	0.004	1
927	1	55	SER	N	N	117.993	0.018	1
928	1	56	ALA	H	H	8.036	0.007	1
929	1	56	ALA	CA	C	52.314	0.102	1
930	1	56	ALA	CB	C	19.109	0.061	1
931	1	56	ALA	N	N	126.133	0.030	1
932	1	57	ALA	H	H	7.643	0.007	1
933	1	57	ALA	CA	C	53.710	0.000	1
934	1	57	ALA	CB	C	20.095	0.000	1
935	1	57	ALA	N	N	128.649	0.038	1
936	1	59	ASP	CA	C	54.378	0.036	1
937	1	59	ASP	CB	C	41.049	0.000	1
938	1	60	THR	H	H	7.950	0.006	1
939	1	60	THR	CA	C	61.443	0.000	1
940	1	60	THR	CB	C	69.866	0.000	1
941	1	60	THR	N	N	112.892	0.076	1
942	1	64	GLU	CA	C	56.444	0.000	1
943	1	64	GLU	CB	C	30.189	0.009	1
944	1	65	GLN	H	H	8.027	0.023	1
945	1	65	GLN	CA	C	55.728	0.025	1
946	1	65	GLN	CB	C	29.396	0.054	1
947	1	65	GLN	N	N	120.868	0.053	1
948	1	73	ASP	CA	C	54.066	0.079	1
949	1	73	ASP	CB	C	41.162	0.048	1
950	1	74	ALA	H	H	7.810	0.007	1
951	1	74	ALA	HA	H	4.195	0.004	1
952	1	74	ALA	HB1	H	1.164	0.000	1
953	1	74	ALA	HB2	H	1.164	0.000	1
954	1	74	ALA	HB3	H	1.164	0.000	1
955	1	74	ALA	CA	C	50.355	0.074	1
956	1	74	ALA	CB	C	19.134	0.000	1
957	1	74	ALA	N	N	122.501	0.031	1
958	1	75	PRO	CA	C	62.549	0.004	1
959	1	75	PRO	CB	C	34.103	0.055	1
960	1	76	ARG	H	H	8.102	0.007	1
961	1	76	ARG	CA	C	57.443	0.000	1
962	1	76	ARG	CB	C	31.337	0.000	1
963	1	76	ARG	N	N	127.149	0.025	1

Release date

2023-02-26

Citation

Insights into the solution structure and transcriptional regulation of the MazE9 antitoxin in Mycobacterium tuberculosis
Basu Roy, T., Sarma, S.P.
Proteins (2023), PubMed 37737533 , DOI 10.1002/prot.26589 , Abstract

Entries sharing articles BMRB: 3 entries Detail

  BMRB: 51858 released on 2023-02-26
    Title Backbone and side-chain chemical shift assignments of the P44A mutant of the MazE9 antitoxin in Mycobacterium tuberculosis
  BMRB: 51855 released on 2023-02-22
    Title Backbone and side-chain chemical shift assignments of the N terminal domain of the MazE9 (nMazE9) antitoxin in Mycobacterium tuberculosis
  BMRB: 51850 released on 2023-02-20
    Title Backbone and side-chain chemical shift assignments of the conformers of the C terminal domain (CTD) of MazE9 antitoxin in Mycobacterium tuberculosis

Related entities 1. MazE9, : 1 : 2 : 4 entities Detail

Experiments performed 13 experiments Detail

1 2D 1H-1H TOCSY

Instrument

Varian DDS2 - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details After purification, buffer exchange in phosphate buffer prepared in D2O (pH 7.0) performed.

#	Name	Isotope labeling	Concentration
1	MazE9	natural abundance	1 mM
2	potassium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	20 mM
4	EDTA	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %
6	D2O	natural abundance	100 %

2 2D 1H-1H NOESY

Instrument

Varian DDS2 - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MazE9	natural abundance	1 mM
2	potassium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	20 mM
4	EDTA	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %
6	D2O	natural abundance	100 %

3 2D 1H-15N HSQC