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BMRB: 34379

2MLM

Solution structure of sortase A from S. aureus in complex with 2-(aminomethyl)-3-hydroxy-4H-pyran-4-one based prodrug

Authors

Jaudzems, K., Leonchiks, A.

Assembly

Sortase A (E.C.3.4.22.70)

Entity

1. Sortase A (E.C.3.4.22.70), entity 1 (polymer, Thiol state: all other bound), 148 monomers, 16799.85 Da Detail

MQAKPQIPKD KSKVAGYIEI PDADIKEPVY PGPATPEQLN RGVSFAEENE SLDDQNISIA GHTFIDRPNY QFTNLKAAKK GSMVYFKVGN ETRKYKMTSI RDVKPTDVEV LDEQKGKDKQ LTLITCDDYN EKTGVWEKRK IFVATEVK

2. Sortase A (E.C.3.4.22.70), entity JPT (non-polymer), 238.260 Da

Total weight

17038.11 Da

Max. entity weight

16799.85 Da

Source organism

Staphylococcus aureus subsp. aureus NCTC 8325

Exptl. method

solution NMR

Refine. method

simulated annealingtorsion angle dynamics

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 1055, ¹³C: 663, ¹⁵N: 149 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	MET	HE1	H	2.093	0.020	1
2	1	1	MET	HE2	H	2.093	0.020	1
3	1	1	MET	HE3	H	2.093	0.020	1
4	1	1	MET	CE	C	17.020	0.300	1
5	1	2	GLN	HA	H	4.360	0.020	1
6	1	2	GLN	HB2	H	2.025	0.020	2
7	1	2	GLN	HB3	H	2.085	0.020	2
8	1	2	GLN	HG2	H	2.056	0.020	2
9	1	2	GLN	HG3	H	2.367	0.020	2
10	1	2	GLN	C	C	175.240	0.300	1
11	1	2	GLN	CA	C	55.820	0.300	1
12	1	2	GLN	CB	C	29.858	0.300	1
13	1	2	GLN	CG	C	33.967	0.300	1
14	1	3	ALA	H	H	8.502	0.020	1
15	1	3	ALA	HA	H	4.298	0.020	1
16	1	3	ALA	HB1	H	1.352	0.020	1
17	1	3	ALA	HB2	H	1.352	0.020	1
18	1	3	ALA	HB3	H	1.352	0.020	1
19	1	3	ALA	C	C	177.330	0.300	1
20	1	3	ALA	CA	C	52.420	0.300	1
21	1	3	ALA	CB	C	19.542	0.300	1
22	1	3	ALA	N	N	126.792	0.300	1
23	1	4	LYS	H	H	8.314	0.020	1
24	1	4	LYS	HA	H	4.545	0.020	1
25	1	4	LYS	HB2	H	1.672	0.020	2
26	1	4	LYS	HB3	H	1.830	0.020	2
27	1	4	LYS	HG2	H	1.445	0.020	2
28	1	4	LYS	HG3	H	1.483	0.020	2
29	1	4	LYS	CA	C	54.329	0.300	1
30	1	4	LYS	CB	C	32.557	0.300	1
31	1	4	LYS	CG	C	24.787	0.300	1
32	1	4	LYS	CD	C	29.410	0.300	1
33	1	4	LYS	CE	C	41.960	0.300	1
34	1	4	LYS	N	N	122.354	0.300	1
35	1	5	PRO	HA	H	4.428	0.020	1
36	1	5	PRO	HB2	H	1.709	0.020	2
37	1	5	PRO	HB3	H	2.113	0.020	2
38	1	5	PRO	HG2	H	1.878	0.020	2
39	1	5	PRO	HG3	H	1.953	0.020	2
40	1	5	PRO	HD2	H	3.613	0.020	2
41	1	5	PRO	HD3	H	3.813	0.020	2
42	1	5	PRO	C	C	175.750	0.300	1
43	1	5	PRO	CA	C	63.158	0.300	1
44	1	5	PRO	CB	C	32.234	0.300	1
45	1	5	PRO	CG	C	27.611	0.300	1
46	1	5	PRO	CD	C	50.749	0.300	1
47	1	6	GLN	H	H	8.279	0.020	1
48	1	6	GLN	HA	H	4.558	0.020	1
49	1	6	GLN	HB2	H	2.021	0.020	2
50	1	6	GLN	HB3	H	1.788	0.020	2
51	1	6	GLN	HG2	H	2.285	0.020	2
52	1	6	GLN	HG3	H	2.338	0.020	2
53	1	6	GLN	HE21	H	6.895	0.020	1
54	1	6	GLN	HE22	H	7.442	0.020	1
55	1	6	GLN	C	C	175.530	0.300	1
56	1	6	GLN	CA	C	54.210	0.300	1
57	1	6	GLN	CB	C	32.355	0.300	1
58	1	6	GLN	CG	C	33.522	0.300	1
59	1	6	GLN	N	N	118.403	0.300	1
60	1	6	GLN	NE2	N	112.662	0.300	1
61	1	7	ILE	H	H	8.584	0.020	1
62	1	7	ILE	HA	H	4.235	0.020	1
63	1	7	ILE	HB	H	1.703	0.020	1
64	1	7	ILE	HG12	H	0.645	0.020	2
65	1	7	ILE	HG13	H	1.599	0.020	2
66	1	7	ILE	HG21	H	1.059	0.020	1
67	1	7	ILE	HG22	H	1.059	0.020	1
68	1	7	ILE	HG23	H	1.059	0.020	1
69	1	7	ILE	HD11	H	0.101	0.020	1
70	1	7	ILE	HD12	H	0.101	0.020	1
71	1	7	ILE	HD13	H	0.101	0.020	1
72	1	7	ILE	CA	C	60.266	0.300	1
73	1	7	ILE	CB	C	39.160	0.300	1
74	1	7	ILE	CG1	C	29.073	0.300	1
75	1	7	ILE	CG2	C	16.931	0.300	1
76	1	7	ILE	CD1	C	12.297	0.300	1
77	1	7	ILE	N	N	125.054	0.300	1
78	1	8	PRO	HA	H	4.370	0.020	1
79	1	8	PRO	HB2	H	2.119	0.020	2
80	1	8	PRO	HB3	H	2.449	0.020	2
81	1	8	PRO	HG2	H	2.115	0.020	2
82	1	8	PRO	HG3	H	1.975	0.020	2
83	1	8	PRO	HD2	H	4.173	0.020	2
84	1	8	PRO	HD3	H	3.574	0.020	2
85	1	8	PRO	C	C	176.970	0.300	1
86	1	8	PRO	CA	C	63.499	0.300	1
87	1	8	PRO	CB	C	32.820	0.300	1
88	1	8	PRO	CG	C	27.340	0.300	1
89	1	8	PRO	CD	C	51.676	0.300	1
90	1	9	LYS	H	H	8.206	0.020	1
91	1	9	LYS	HA	H	4.256	0.020	1
92	1	9	LYS	HB2	H	1.756	0.020	2
93	1	9	LYS	HB3	H	1.883	0.020	2
94	1	9	LYS	HG2	H	1.502	0.020	2
95	1	9	LYS	HG3	H	1.565	0.020	2
96	1	9	LYS	HD2	H	1.697	0.020	1
97	1	9	LYS	HD3	H	1.697	0.020	1
98	1	9	LYS	HE2	H	3.022	0.020	1
99	1	9	LYS	HE3	H	3.022	0.020	1
100	1	9	LYS	C	C	177.250	0.300	1
101	1	9	LYS	CA	C	56.551	0.300	1
102	1	9	LYS	CB	C	32.727	0.300	1
103	1	9	LYS	CG	C	25.195	0.300	1
104	1	9	LYS	CD	C	28.796	0.300	1
105	1	9	LYS	CE	C	42.435	0.300	1
106	1	9	LYS	N	N	119.528	0.300	1
107	1	10	ASP	H	H	7.384	0.020	1
108	1	10	ASP	HA	H	4.581	0.020	1
109	1	10	ASP	HB2	H	2.796	0.020	2
110	1	10	ASP	HB3	H	2.615	0.020	2
111	1	10	ASP	C	C	176.650	0.300	1
112	1	10	ASP	CA	C	53.346	0.300	1
113	1	10	ASP	CB	C	41.479	0.300	1
114	1	10	ASP	N	N	118.802	0.300	1
115	1	11	LYS	H	H	8.475	0.020	1
116	1	11	LYS	HA	H	3.879	0.020	1
117	1	11	LYS	HB2	H	1.760	0.020	2
118	1	11	LYS	HB3	H	2.080	0.020	2
119	1	11	LYS	HG2	H	1.493	0.020	2
120	1	11	LYS	HG3	H	1.640	0.020	2
121	1	11	LYS	HD2	H	1.587	0.020	2
122	1	11	LYS	HD3	H	1.635	0.020	2
123	1	11	LYS	HE2	H	3.129	0.020	1
124	1	11	LYS	HE3	H	3.129	0.020	1
125	1	11	LYS	C	C	175.770	0.300	1
126	1	11	LYS	CA	C	58.283	0.300	1
127	1	11	LYS	CB	C	31.860	0.300	1
128	1	11	LYS	CG	C	25.886	0.300	1
129	1	11	LYS	CD	C	29.226	0.300	1
130	1	11	LYS	CE	C	42.642	0.300	1
131	1	11	LYS	N	N	124.236	0.300	1
132	1	12	SER	H	H	8.666	0.020	1
133	1	12	SER	HA	H	4.286	0.020	1
134	1	12	SER	HB2	H	3.768	0.020	2
135	1	12	SER	HB3	H	4.066	0.020	2
136	1	12	SER	C	C	174.080	0.300	1
137	1	12	SER	CA	C	58.645	0.300	1
138	1	12	SER	CB	C	64.989	0.300	1
139	1	12	SER	N	N	111.319	0.300	1
140	1	13	LYS	H	H	7.615	0.020	1
141	1	13	LYS	HA	H	4.496	0.020	1
142	1	13	LYS	HB2	H	1.815	0.020	2
143	1	13	LYS	HB3	H	1.711	0.020	2
144	1	13	LYS	HG2	H	1.319	0.020	2
145	1	13	LYS	HG3	H	1.459	0.020	2
146	1	13	LYS	HD2	H	1.696	0.020	1
147	1	13	LYS	HD3	H	1.696	0.020	1
148	1	13	LYS	HE2	H	2.984	0.020	1
149	1	13	LYS	HE3	H	2.984	0.020	1
150	1	13	LYS	C	C	174.050	0.300	1
151	1	13	LYS	CA	C	54.799	0.300	1
152	1	13	LYS	CB	C	33.967	0.300	1
153	1	13	LYS	CG	C	25.318	0.300	1
154	1	13	LYS	CD	C	29.090	0.300	1
155	1	13	LYS	CE	C	42.355	0.300	1
156	1	13	LYS	N	N	124.435	0.300	1
157	1	14	VAL	H	H	7.801	0.020	1
158	1	14	VAL	HA	H	2.869	0.020	1
159	1	14	VAL	HB	H	1.699	0.020	1
160	1	14	VAL	HG11	H	0.662	0.020	2
161	1	14	VAL	HG12	H	0.662	0.020	2
162	1	14	VAL	HG13	H	0.662	0.020	2
163	1	14	VAL	HG21	H	0.493	0.020	2
164	1	14	VAL	HG22	H	0.493	0.020	2
165	1	14	VAL	HG23	H	0.493	0.020	2
166	1	14	VAL	C	C	176.720	0.300	1
167	1	14	VAL	CA	C	64.105	0.300	1
168	1	14	VAL	CB	C	32.844	0.300	1
169	1	14	VAL	CG1	C	23.273	0.300	1
170	1	14	VAL	CG2	C	22.388	0.300	1
171	1	14	VAL	N	N	119.731	0.300	1
172	1	15	ALA	H	H	9.298	0.020	1
173	1	15	ALA	HA	H	4.389	0.020	1
174	1	15	ALA	HB1	H	1.444	0.020	1
175	1	15	ALA	HB2	H	1.444	0.020	1
176	1	15	ALA	HB3	H	1.444	0.020	1
177	1	15	ALA	C	C	176.960	0.300	1
178	1	15	ALA	CA	C	52.473	0.300	1
179	1	15	ALA	CB	C	22.118	0.300	1
180	1	15	ALA	N	N	128.296	0.300	1
181	1	16	GLY	H	H	7.406	0.020	1
182	1	16	GLY	HA2	H	4.009	0.020	2
183	1	16	GLY	HA3	H	4.146	0.020	2
184	1	16	GLY	C	C	170.170	0.300	1
185	1	16	GLY	CA	C	45.668	0.300	1
186	1	16	GLY	N	N	104.439	0.300	1
187	1	17	TYR	H	H	8.911	0.020	1
188	1	17	TYR	HA	H	5.262	0.020	1
189	1	17	TYR	HB2	H	2.693	0.020	2
190	1	17	TYR	HB3	H	2.813	0.020	2
191	1	17	TYR	HD1	H	6.847	0.020	1
192	1	17	TYR	HD2	H	6.847	0.020	1
193	1	17	TYR	HE1	H	6.701	0.020	1
194	1	17	TYR	HE2	H	6.701	0.020	1
195	1	17	TYR	C	C	174.370	0.300	1
196	1	17	TYR	CA	C	57.535	0.300	1
197	1	17	TYR	CB	C	43.085	0.300	1
198	1	17	TYR	CD1	C	133.297	0.300	1
199	1	17	TYR	CD2	C	133.296	0.300	1
200	1	17	TYR	CE1	C	118.120	0.300	1
201	1	17	TYR	CE2	C	118.120	0.300	1
202	1	17	TYR	N	N	117.664	0.300	1
203	1	18	ILE	H	H	9.481	0.020	1
204	1	18	ILE	HA	H	5.593	0.020	1
205	1	18	ILE	HB	H	1.391	0.020	1
206	1	18	ILE	HG12	H	0.896	0.020	2
207	1	18	ILE	HG13	H	1.428	0.020	2
208	1	18	ILE	HG21	H	0.860	0.020	1
209	1	18	ILE	HG22	H	0.860	0.020	1
210	1	18	ILE	HG23	H	0.860	0.020	1
211	1	18	ILE	HD11	H	0.540	0.020	1
212	1	18	ILE	HD12	H	0.540	0.020	1
213	1	18	ILE	HD13	H	0.540	0.020	1
214	1	18	ILE	C	C	172.860	0.300	1
215	1	18	ILE	CA	C	57.660	0.300	1
216	1	18	ILE	CB	C	42.941	0.300	1
217	1	18	ILE	CG1	C	29.619	0.300	1
218	1	18	ILE	CG2	C	16.928	0.300	1
219	1	18	ILE	CD1	C	15.349	0.300	1
220	1	18	ILE	N	N	123.261	0.300	1
221	1	19	GLU	H	H	9.313	0.020	1
222	1	19	GLU	HA	H	5.463	0.020	1
223	1	19	GLU	HB2	H	2.136	0.020	2
224	1	19	GLU	HB3	H	2.112	0.020	2
225	1	19	GLU	HG2	H	2.115	0.020	2
226	1	19	GLU	HG3	H	2.320	0.020	2
227	1	19	GLU	C	C	175.910	0.300	1
228	1	19	GLU	CA	C	54.468	0.300	1
229	1	19	GLU	CB	C	34.088	0.300	1
230	1	19	GLU	CG	C	36.568	0.300	1
231	1	19	GLU	N	N	126.314	0.300	1
232	1	20	ILE	H	H	8.809	0.020	1
233	1	20	ILE	HA	H	4.969	0.020	1
234	1	20	ILE	HB	H	1.868	0.020	1
235	1	20	ILE	HG12	H	0.962	0.020	2
236	1	20	ILE	HG13	H	1.426	0.020	2
237	1	20	ILE	HG21	H	0.719	0.020	1
238	1	20	ILE	HG22	H	0.719	0.020	1
239	1	20	ILE	HG23	H	0.719	0.020	1
240	1	20	ILE	HD11	H	0.415	0.020	1
241	1	20	ILE	HD12	H	0.415	0.020	1
242	1	20	ILE	HD13	H	0.415	0.020	1
243	1	20	ILE	CA	C	58.565	0.300	1
244	1	20	ILE	CB	C	39.818	0.300	1
245	1	20	ILE	CG1	C	28.137	0.300	1
246	1	20	ILE	CG2	C	18.385	0.300	1
247	1	20	ILE	CD1	C	15.317	0.300	1
248	1	20	ILE	N	N	121.557	0.300	1
249	1	21	PRO	HA	H	4.578	0.020	1
250	1	21	PRO	HB2	H	2.185	0.020	2
251	1	21	PRO	HB3	H	2.501	0.020	2
252	1	21	PRO	HG2	H	2.201	0.020	2
253	1	21	PRO	HG3	H	2.320	0.020	2
254	1	21	PRO	HD2	H	3.589	0.020	2
255	1	21	PRO	HD3	H	4.210	0.020	2
256	1	21	PRO	C	C	180.260	0.300	1
257	1	21	PRO	CA	C	66.193	0.300	1
258	1	21	PRO	CB	C	32.248	0.300	1
259	1	21	PRO	CG	C	27.618	0.300	1
260	1	21	PRO	CD	C	50.776	0.300	1
261	1	22	ASP	H	H	9.836	0.020	1
262	1	22	ASP	HA	H	4.418	0.020	1
263	1	22	ASP	HB2	H	2.420	0.020	2
264	1	22	ASP	HB3	H	2.731	0.020	2
265	1	22	ASP	C	C	175.920	0.300	1
266	1	22	ASP	CA	C	56.965	0.300	1
267	1	22	ASP	CB	C	40.269	0.300	1
268	1	22	ASP	N	N	118.245	0.300	1
269	1	23	ALA	H	H	7.486	0.020	1
270	1	23	ALA	HA	H	4.503	0.020	1
271	1	23	ALA	HB1	H	1.129	0.020	1
272	1	23	ALA	HB2	H	1.129	0.020	1
273	1	23	ALA	HB3	H	1.129	0.020	1
274	1	23	ALA	C	C	175.850	0.300	1
275	1	23	ALA	CA	C	50.179	0.300	1
276	1	23	ALA	CB	C	22.036	0.300	1
277	1	23	ALA	N	N	117.376	0.300	1
278	1	24	ASP	H	H	8.112	0.020	1
279	1	24	ASP	HA	H	4.310	0.020	1
280	1	24	ASP	HB2	H	3.062	0.020	2
281	1	24	ASP	HB3	H	2.531	0.020	2
282	1	24	ASP	C	C	174.610	0.300	1
283	1	24	ASP	CA	C	55.714	0.300	1
284	1	24	ASP	CB	C	40.048	0.300	1
285	1	24	ASP	N	N	119.455	0.300	1
286	1	25	ILE	H	H	7.067	0.020	1
287	1	25	ILE	HA	H	4.412	0.020	1
288	1	25	ILE	HB	H	1.420	0.020	1
289	1	25	ILE	HG12	H	1.280	0.020	2
290	1	25	ILE	HG13	H	1.704	0.020	2
291	1	25	ILE	HG21	H	0.904	0.020	1
292	1	25	ILE	HG22	H	0.904	0.020	1
293	1	25	ILE	HG23	H	0.904	0.020	1
294	1	25	ILE	HD11	H	0.652	0.020	1
295	1	25	ILE	HD12	H	0.652	0.020	1
296	1	25	ILE	HD13	H	0.652	0.020	1
297	1	25	ILE	C	C	176.540	0.300	1
298	1	25	ILE	CA	C	61.020	0.300	1
299	1	25	ILE	CB	C	40.910	0.300	1
300	1	25	ILE	CG1	C	28.198	0.300	1
301	1	25	ILE	CG2	C	16.515	0.300	1
302	1	25	ILE	CD1	C	15.429	0.300	1
303	1	25	ILE	N	N	116.349	0.300	1
304	1	26	LYS	H	H	9.454	0.020	1
305	1	26	LYS	HA	H	5.057	0.020	1
306	1	26	LYS	HB2	H	1.877	0.020	2
307	1	26	LYS	HB3	H	1.756	0.020	2
308	1	26	LYS	HG2	H	1.285	0.020	1
309	1	26	LYS	HG3	H	1.285	0.020	1
310	1	26	LYS	HD2	H	1.599	0.020	1
311	1	26	LYS	HD3	H	1.599	0.020	1
312	1	26	LYS	HE2	H	2.829	0.020	1
313	1	26	LYS	HE3	H	2.829	0.020	1
314	1	26	LYS	C	C	175.010	0.300	1
315	1	26	LYS	CA	C	57.115	0.300	1
316	1	26	LYS	CB	C	33.877	0.300	1
317	1	26	LYS	CG	C	25.445	0.300	1
318	1	26	LYS	CD	C	29.953	0.300	1
319	1	26	LYS	CE	C	42.179	0.300	1
320	1	26	LYS	N	N	133.919	0.300	1
321	1	27	GLU	H	H	8.921	0.020	1
322	1	27	GLU	HA	H	5.228	0.020	1
323	1	27	GLU	HB2	H	1.384	0.020	2
324	1	27	GLU	HB3	H	2.079	0.020	2
325	1	27	GLU	HG2	H	1.913	0.020	2
326	1	27	GLU	HG3	H	2.280	0.020	2
327	1	27	GLU	CA	C	52.513	0.300	1
328	1	27	GLU	CB	C	34.471	0.300	1
329	1	27	GLU	CG	C	35.852	0.300	1
330	1	27	GLU	N	N	123.596	0.300	1
331	1	28	PRO	HA	H	4.280	0.020	1
332	1	28	PRO	HB2	H	1.506	0.020	2
333	1	28	PRO	HB3	H	1.942	0.020	2
334	1	28	PRO	HG2	H	2.220	0.020	2
335	1	28	PRO	HG3	H	2.364	0.020	2
336	1	28	PRO	HD2	H	3.888	0.020	2
337	1	28	PRO	HD3	H	4.142	0.020	2
338	1	28	PRO	C	C	174.590	0.300	1
339	1	28	PRO	CA	C	61.799	0.300	1
340	1	28	PRO	CB	C	32.854	0.300	1
341	1	28	PRO	CG	C	27.198	0.300	1
342	1	28	PRO	CD	C	50.991	0.300	1
343	1	29	VAL	H	H	8.248	0.020	1
344	1	29	VAL	HA	H	4.226	0.020	1
345	1	29	VAL	HB	H	1.149	0.020	1
346	1	29	VAL	HG11	H	0.519	0.020	2
347	1	29	VAL	HG12	H	0.519	0.020	2
348	1	29	VAL	HG13	H	0.519	0.020	2
349	1	29	VAL	HG21	H	-0.083	0.020	2
350	1	29	VAL	HG22	H	-0.083	0.020	2
351	1	29	VAL	HG23	H	-0.083	0.020	2
352	1	29	VAL	C	C	174.930	0.300	1
353	1	29	VAL	CA	C	60.217	0.300	1
354	1	29	VAL	CB	C	33.695	0.300	1
355	1	29	VAL	CG1	C	21.390	0.300	1
356	1	29	VAL	CG2	C	21.381	0.300	1
357	1	29	VAL	N	N	120.342	0.300	1
358	1	30	TYR	H	H	9.308	0.020	1
359	1	30	TYR	HA	H	4.627	0.020	1
360	1	30	TYR	HB2	H	2.786	0.020	2
361	1	30	TYR	HB3	H	2.898	0.020	2
362	1	30	TYR	HD1	H	6.898	0.020	1
363	1	30	TYR	HD2	H	6.898	0.020	1
364	1	30	TYR	HE1	H	6.564	0.020	1
365	1	30	TYR	HE2	H	6.564	0.020	1
366	1	30	TYR	CA	C	57.775	0.300	1
367	1	30	TYR	CB	C	38.721	0.300	1
368	1	30	TYR	CD1	C	133.351	0.300	1
369	1	30	TYR	CD2	C	133.350	0.300	1
370	1	30	TYR	CE1	C	117.888	0.300	1
371	1	30	TYR	CE2	C	117.888	0.300	1
372	1	30	TYR	N	N	127.534	0.300	1
373	1	31	PRO	HA	H	4.495	0.020	1
374	1	31	PRO	HB2	H	1.782	0.020	2
375	1	31	PRO	HB3	H	2.629	0.020	2
376	1	31	PRO	HG2	H	2.531	0.020	2
377	1	31	PRO	HG3	H	1.806	0.020	2
378	1	31	PRO	HD2	H	3.713	0.020	2
379	1	31	PRO	HD3	H	4.545	0.020	2
380	1	31	PRO	C	C	174.470	0.300	1
381	1	31	PRO	CA	C	64.098	0.300	1
382	1	31	PRO	CB	C	33.788	0.300	1
383	1	31	PRO	CG	C	30.214	0.300	1
384	1	31	PRO	CD	C	51.892	0.300	1
385	1	32	GLY	H	H	8.741	0.020	1
386	1	32	GLY	HA2	H	3.389	0.020	2
387	1	32	GLY	HA3	H	4.247	0.020	2
388	1	32	GLY	C	C	172.720	0.300	1
389	1	32	GLY	CA	C	44.801	0.300	1
390	1	32	GLY	N	N	107.034	0.300	1
391	1	33	PRO	HA	H	4.016	0.020	1
392	1	33	PRO	HB2	H	2.145	0.020	2
393	1	33	PRO	HB3	H	2.439	0.020	2
394	1	33	PRO	HG2	H	1.912	0.020	2
395	1	33	PRO	HG3	H	2.022	0.020	2
396	1	33	PRO	HD2	H	3.450	0.020	2
397	1	33	PRO	HD3	H	3.606	0.020	2
398	1	33	PRO	C	C	176.030	0.300	1
399	1	33	PRO	CA	C	61.738	0.300	1
400	1	33	PRO	CB	C	35.152	0.300	1
401	1	33	PRO	CG	C	24.168	0.300	1
402	1	33	PRO	CD	C	50.180	0.300	1
403	1	34	ALA	H	H	7.303	0.020	1
404	1	34	ALA	HA	H	4.267	0.020	1
405	1	34	ALA	HB1	H	1.089	0.020	1
406	1	34	ALA	HB2	H	1.089	0.020	1
407	1	34	ALA	HB3	H	1.089	0.020	1
408	1	34	ALA	C	C	176.520	0.300	1
409	1	34	ALA	CA	C	51.557	0.300	1
410	1	34	ALA	CB	C	17.798	0.300	1
411	1	34	ALA	N	N	123.284	0.300	1
412	1	35	THR	H	H	7.884	0.020	1
413	1	35	THR	HA	H	4.473	0.020	1
414	1	35	THR	HB	H	4.564	0.020	1
415	1	35	THR	HG21	H	1.219	0.020	1
416	1	35	THR	HG22	H	1.219	0.020	1
417	1	35	THR	HG23	H	1.219	0.020	1
418	1	35	THR	CA	C	59.524	0.300	1
419	1	35	THR	CB	C	68.817	0.300	1
420	1	35	THR	CG2	C	22.792	0.300	1
421	1	35	THR	N	N	113.991	0.300	1
422	1	36	PRO	HA	H	4.009	0.020	1
423	1	36	PRO	HB2	H	1.911	0.020	2
424	1	36	PRO	HB3	H	2.413	0.020	2
425	1	36	PRO	HG2	H	2.238	0.020	2
426	1	36	PRO	HG3	H	1.893	0.020	2
427	1	36	PRO	HD2	H	3.885	0.020	2
428	1	36	PRO	HD3	H	3.970	0.020	2
429	1	36	PRO	C	C	178.690	0.300	1
430	1	36	PRO	CA	C	66.159	0.300	1
431	1	36	PRO	CB	C	31.863	0.300	1
432	1	36	PRO	CG	C	28.558	0.300	1
433	1	36	PRO	CD	C	50.865	0.300	1
434	1	37	GLU	H	H	8.293	0.020	1
435	1	37	GLU	HA	H	3.961	0.020	1
436	1	37	GLU	HB2	H	1.867	0.020	2
437	1	37	GLU	HB3	H	1.998	0.020	2
438	1	37	GLU	HG2	H	2.203	0.020	2
439	1	37	GLU	HG3	H	2.294	0.020	2
440	1	37	GLU	C	C	178.900	0.300	1
441	1	37	GLU	CA	C	59.903	0.300	1
442	1	37	GLU	CB	C	29.454	0.300	1
443	1	37	GLU	CG	C	37.037	0.300	1
444	1	37	GLU	N	N	114.736	0.300	1
445	1	38	GLN	H	H	7.603	0.020	1
446	1	38	GLN	HA	H	4.297	0.020	1
447	1	38	GLN	HB2	H	2.117	0.020	2
448	1	38	GLN	HB3	H	2.201	0.020	2
449	1	38	GLN	HG2	H	2.361	0.020	2
450	1	38	GLN	HG3	H	2.876	0.020	2
451	1	38	GLN	HE21	H	7.657	0.020	1
452	1	38	GLN	HE22	H	8.247	0.020	1
453	1	38	GLN	C	C	178.920	0.300	1
454	1	38	GLN	CA	C	57.939	0.300	1
455	1	38	GLN	CB	C	29.338	0.300	1
456	1	38	GLN	CG	C	33.087	0.300	1
457	1	38	GLN	N	N	121.870	0.300	1
458	1	38	GLN	NE2	N	113.127	0.300	1
459	1	39	LEU	H	H	8.304	0.020	1
460	1	39	LEU	HA	H	4.550	0.020	1
461	1	39	LEU	HB2	H	0.667	0.020	2
462	1	39	LEU	HB3	H	1.288	0.020	2
463	1	39	LEU	HG	H	1.087	0.020	1
464	1	39	LEU	HD11	H	0.004	0.020	2
465	1	39	LEU	HD12	H	0.004	0.020	2
466	1	39	LEU	HD13	H	0.004	0.020	2
467	1	39	LEU	HD21	H	0.443	0.020	2
468	1	39	LEU	HD22	H	0.443	0.020	2
469	1	39	LEU	HD23	H	0.443	0.020	2
470	1	39	LEU	C	C	178.720	0.300	1
471	1	39	LEU	CA	C	56.001	0.300	1
472	1	39	LEU	CB	C	41.204	0.300	1
473	1	39	LEU	CG	C	27.240	0.300	1
474	1	39	LEU	CD1	C	26.185	0.300	1
475	1	39	LEU	CD2	C	23.159	0.300	1
476	1	39	LEU	N	N	118.230	0.300	1
477	1	40	ASN	H	H	7.478	0.020	1
478	1	40	ASN	HA	H	4.559	0.020	1
479	1	40	ASN	HB2	H	2.868	0.020	2
480	1	40	ASN	HB3	H	2.752	0.020	2
481	1	40	ASN	HD21	H	7.620	0.020	1
482	1	40	ASN	HD22	H	6.885	0.020	1
483	1	40	ASN	C	C	177.680	0.300	1
484	1	40	ASN	CA	C	55.080	0.300	1
485	1	40	ASN	CB	C	38.605	0.300	1
486	1	40	ASN	N	N	115.721	0.300	1
487	1	40	ASN	ND2	N	112.548	0.300	1
488	1	41	ARG	H	H	7.672	0.020	1
489	1	41	ARG	HA	H	3.916	0.020	1
490	1	41	ARG	HB2	H	0.927	0.020	2
491	1	41	ARG	HB3	H	1.411	0.020	2
492	1	41	ARG	HG2	H	0.854	0.020	2
493	1	41	ARG	HG3	H	1.329	0.020	2
494	1	41	ARG	HD2	H	2.560	0.020	2
495	1	41	ARG	HD3	H	2.745	0.020	2
496	1	41	ARG	C	C	176.820	0.300	1
497	1	41	ARG	CA	C	58.226	0.300	1
498	1	41	ARG	CB	C	29.320	0.300	1
499	1	41	ARG	CG	C	27.311	0.300	1
500	1	41	ARG	CD	C	44.104	0.300	1
501	1	41	ARG	N	N	121.071	0.300	1
502	1	42	GLY	H	H	7.786	0.020	1
503	1	42	GLY	HA2	H	4.073	0.020	2
504	1	42	GLY	HA3	H	3.833	0.020	2
505	1	42	GLY	C	C	171.230	0.300	1
506	1	42	GLY	CA	C	46.200	0.300	1
507	1	42	GLY	N	N	106.134	0.300	1
508	1	43	VAL	H	H	8.375	0.020	1
509	1	43	VAL	HA	H	3.653	0.020	1
510	1	43	VAL	HB	H	1.856	0.020	1
511	1	43	VAL	HG11	H	0.139	0.020	2
512	1	43	VAL	HG12	H	0.139	0.020	2
513	1	43	VAL	HG13	H	0.139	0.020	2
514	1	43	VAL	HG21	H	0.316	0.020	2
515	1	43	VAL	HG22	H	0.316	0.020	2
516	1	43	VAL	HG23	H	0.316	0.020	2
517	1	43	VAL	C	C	175.310	0.300	1
518	1	43	VAL	CA	C	63.627	0.300	1
519	1	43	VAL	CB	C	30.274	0.300	1
520	1	43	VAL	CG1	C	22.468	0.300	1
521	1	43	VAL	CG2	C	21.283	0.300	1
522	1	43	VAL	N	N	117.532	0.300	1
523	1	44	SER	H	H	8.001	0.020	1
524	1	44	SER	HA	H	5.469	0.020	1
525	1	44	SER	HB2	H	3.115	0.020	2
526	1	44	SER	HB3	H	3.555	0.020	2
527	1	44	SER	C	C	173.830	0.300	1
528	1	44	SER	CA	C	57.723	0.300	1
529	1	44	SER	CB	C	68.628	0.300	1
530	1	44	SER	N	N	117.656	0.300	1
531	1	45	PHE	H	H	7.762	0.020	1
532	1	45	PHE	HA	H	4.869	0.020	1
533	1	45	PHE	HB2	H	2.850	0.020	2
534	1	45	PHE	HB3	H	3.324	0.020	2
535	1	45	PHE	HD1	H	7.372	0.020	1
536	1	45	PHE	HD2	H	7.372	0.020	1
537	1	45	PHE	HE1	H	6.860	0.020	1
538	1	45	PHE	HE2	H	6.860	0.020	1
539	1	45	PHE	HZ	H	6.918	0.020	1
540	1	45	PHE	C	C	175.380	0.300	1
541	1	45	PHE	CA	C	59.397	0.300	1
542	1	45	PHE	CB	C	38.315	0.300	1
543	1	45	PHE	CD1	C	133.018	0.300	1
544	1	45	PHE	CD2	C	133.018	0.300	1
545	1	45	PHE	CE1	C	130.502	0.300	1
546	1	45	PHE	CE2	C	130.502	0.300	1
547	1	45	PHE	CZ	C	127.768	0.300	1
548	1	45	PHE	N	N	120.334	0.300	1
549	1	46	ALA	H	H	7.879	0.020	1
550	1	46	ALA	HA	H	3.963	0.020	1
551	1	46	ALA	HB1	H	1.366	0.020	1
552	1	46	ALA	HB2	H	1.366	0.020	1
553	1	46	ALA	HB3	H	1.366	0.020	1
554	1	46	ALA	C	C	179.960	0.300	1
555	1	46	ALA	CA	C	55.685	0.300	1
556	1	46	ALA	CB	C	18.953	0.300	1
557	1	46	ALA	N	N	120.946	0.300	1
558	1	47	GLU	H	H	9.079	0.020	1
559	1	47	GLU	HA	H	4.659	0.020	1
560	1	47	GLU	HB2	H	1.863	0.020	2
561	1	47	GLU	HB3	H	2.306	0.020	2
562	1	47	GLU	HG2	H	2.129	0.020	2
563	1	47	GLU	HG3	H	2.066	0.020	2
564	1	47	GLU	C	C	176.610	0.300	1
565	1	47	GLU	CA	C	54.672	0.300	1
566	1	47	GLU	CB	C	33.968	0.300	1
567	1	47	GLU	CG	C	37.720	0.300	1
568	1	47	GLU	N	N	115.288	0.300	1
569	1	48	GLU	H	H	9.218	0.020	1
570	1	48	GLU	HA	H	3.582	0.020	1
571	1	48	GLU	HB2	H	1.950	0.020	2
572	1	48	GLU	HB3	H	1.902	0.020	2
573	1	48	GLU	HG2	H	2.148	0.020	2
574	1	48	GLU	HG3	H	2.278	0.020	2
575	1	48	GLU	C	C	176.260	0.300	1
576	1	48	GLU	CA	C	58.829	0.300	1
577	1	48	GLU	CB	C	30.518	0.300	1
578	1	48	GLU	CG	C	36.050	0.300	1
579	1	48	GLU	N	N	122.995	0.300	1
580	1	49	ASN	H	H	8.280	0.020	1
581	1	49	ASN	HA	H	4.780	0.020	1
582	1	49	ASN	HB2	H	2.795	0.020	1
583	1	49	ASN	HB3	H	2.795	0.020	1
584	1	49	ASN	HD21	H	6.865	0.020	1
585	1	49	ASN	HD22	H	7.528	0.020	1
586	1	49	ASN	C	C	174.530	0.300	1
587	1	49	ASN	CA	C	52.428	0.300	1
588	1	49	ASN	CB	C	37.280	0.300	1
589	1	49	ASN	N	N	114.159	0.300	1
590	1	49	ASN	ND2	N	112.420	0.300	1
591	1	50	GLU	H	H	6.562	0.020	1
592	1	50	GLU	HA	H	4.234	0.020	1
593	1	50	GLU	HB2	H	2.278	0.020	2
594	1	50	GLU	HB3	H	1.408	0.020	2
595	1	50	GLU	HG2	H	2.110	0.020	2
596	1	50	GLU	HG3	H	1.613	0.020	2
597	1	50	GLU	C	C	173.650	0.300	1
598	1	50	GLU	CA	C	55.681	0.300	1
599	1	50	GLU	CB	C	29.572	0.300	1
600	1	50	GLU	CG	C	36.452	0.300	1
601	1	50	GLU	N	N	120.316	0.300	1
602	1	51	SER	H	H	9.655	0.020	1
603	1	51	SER	HA	H	4.720	0.020	1
604	1	51	SER	HB2	H	3.610	0.020	2
605	1	51	SER	HB3	H	3.763	0.020	2
606	1	51	SER	C	C	174.920	0.300	1
607	1	51	SER	CA	C	55.905	0.300	1
608	1	51	SER	CB	C	65.790	0.300	1
609	1	51	SER	N	N	120.340	0.300	1
610	1	52	LEU	H	H	8.763	0.020	1
611	1	52	LEU	HA	H	4.294	0.020	1
612	1	52	LEU	HB2	H	1.509	0.020	2
613	1	52	LEU	HB3	H	1.830	0.020	2
614	1	52	LEU	HG	H	1.663	0.020	1
615	1	52	LEU	HD11	H	0.819	0.020	2
616	1	52	LEU	HD12	H	0.819	0.020	2
617	1	52	LEU	HD13	H	0.819	0.020	2
618	1	52	LEU	HD21	H	0.697	0.020	2
619	1	52	LEU	HD22	H	0.697	0.020	2
620	1	52	LEU	HD23	H	0.697	0.020	2
621	1	52	LEU	C	C	177.180	0.300	1
622	1	52	LEU	CA	C	56.032	0.300	1
623	1	52	LEU	CB	C	40.204	0.300	1
624	1	52	LEU	CG	C	27.085	0.300	1
625	1	52	LEU	CD1	C	22.890	0.300	1
626	1	52	LEU	CD2	C	25.898	0.300	1
627	1	52	LEU	N	N	123.428	0.300	1
628	1	53	ASP	H	H	8.256	0.020	1
629	1	53	ASP	HA	H	4.856	0.020	1
630	1	53	ASP	HB2	H	2.849	0.020	2
631	1	53	ASP	HB3	H	2.436	0.020	2
632	1	53	ASP	C	C	176.010	0.300	1
633	1	53	ASP	CA	C	54.399	0.300	1
634	1	53	ASP	CB	C	42.197	0.300	1
635	1	53	ASP	N	N	118.999	0.300	1
636	1	54	ASP	H	H	7.318	0.020	1
637	1	54	ASP	HA	H	4.365	0.020	1
638	1	54	ASP	HB2	H	2.846	0.020	2
639	1	54	ASP	HB3	H	3.013	0.020	2
640	1	54	ASP	C	C	176.670	0.300	1
641	1	54	ASP	CA	C	55.473	0.300	1
642	1	54	ASP	CB	C	40.602	0.300	1
643	1	54	ASP	N	N	122.815	0.300	1
644	1	55	GLN	HA	H	3.968	0.020	1
645	1	55	GLN	HB2	H	2.246	0.020	2
646	1	55	GLN	HB3	H	1.930	0.020	2
647	1	55	GLN	HG2	H	2.582	0.020	2
648	1	55	GLN	HG3	H	2.140	0.020	2
649	1	55	GLN	HE21	H	6.082	0.020	1
650	1	55	GLN	HE22	H	7.412	0.020	1
651	1	55	GLN	C	C	175.280	0.300	1
652	1	55	GLN	CA	C	59.771	0.300	1
653	1	55	GLN	CB	C	26.515	0.300	1
654	1	55	GLN	CG	C	34.279	0.300	1
655	1	55	GLN	N	N	115.127	0.300	1
656	1	55	GLN	NE2	N	110.091	0.300	1
657	1	56	ASN	H	H	9.256	0.020	1
658	1	56	ASN	HA	H	5.051	0.020	1
659	1	56	ASN	HB2	H	2.831	0.020	2
660	1	56	ASN	HB3	H	2.882	0.020	2
661	1	56	ASN	HD21	H	6.318	0.020	1
662	1	56	ASN	HD22	H	6.900	0.020	1
663	1	56	ASN	C	C	175.060	0.300	1
664	1	56	ASN	CA	C	51.042	0.300	1
665	1	56	ASN	CB	C	38.390	0.300	1
666	1	56	ASN	N	N	115.073	0.300	1
667	1	56	ASN	ND2	N	107.614	0.300	1
668	1	57	ILE	H	H	8.155	0.020	1
669	1	57	ILE	HA	H	4.266	0.020	1
670	1	57	ILE	HB	H	1.698	0.020	1
671	1	57	ILE	HG12	H	1.099	0.020	2
672	1	57	ILE	HG13	H	1.602	0.020	2
673	1	57	ILE	HG21	H	0.682	0.020	1
674	1	57	ILE	HG22	H	0.682	0.020	1
675	1	57	ILE	HG23	H	0.682	0.020	1
676	1	57	ILE	HD11	H	0.946	0.020	1
677	1	57	ILE	HD12	H	0.946	0.020	1
678	1	57	ILE	HD13	H	0.946	0.020	1
679	1	57	ILE	C	C	174.360	0.300	1
680	1	57	ILE	CA	C	61.173	0.300	1
681	1	57	ILE	CB	C	38.984	0.300	1
682	1	57	ILE	CG1	C	27.643	0.300	1
683	1	57	ILE	CG2	C	17.817	0.300	1
684	1	57	ILE	CD1	C	14.998	0.300	1
685	1	57	ILE	N	N	133.049	0.300	1
686	1	58	SER	H	H	8.413	0.020	1
687	1	58	SER	HA	H	5.830	0.020	1
688	1	58	SER	HB2	H	4.049	0.020	2
689	1	58	SER	HB3	H	3.426	0.020	2
690	1	58	SER	C	C	174.820	0.300	1
691	1	58	SER	CA	C	57.750	0.300	1
692	1	58	SER	CB	C	64.332	0.300	1
693	1	58	SER	N	N	123.741	0.300	1
694	1	59	ILE	H	H	9.390	0.020	1
695	1	59	ILE	HA	H	4.287	0.020	1
696	1	59	ILE	HB	H	1.433	0.020	1
697	1	59	ILE	HG12	H	0.480	0.020	2
698	1	59	ILE	HG13	H	1.356	0.020	2
699	1	59	ILE	HG21	H	0.469	0.020	1
700	1	59	ILE	HG22	H	0.469	0.020	1
701	1	59	ILE	HG23	H	0.469	0.020	1
702	1	59	ILE	HD11	H	0.187	0.020	1
703	1	59	ILE	HD12	H	0.187	0.020	1
704	1	59	ILE	HD13	H	0.187	0.020	1
705	1	59	ILE	C	C	172.420	0.300	1
706	1	59	ILE	CA	C	61.458	0.300	1
707	1	59	ILE	CB	C	42.366	0.300	1
708	1	59	ILE	CG1	C	27.927	0.300	1
709	1	59	ILE	CG2	C	18.850	0.300	1
710	1	59	ILE	CD1	C	14.335	0.300	1
711	1	59	ILE	N	N	127.271	0.300	1
712	1	60	ALA	H	H	9.305	0.020	1
713	1	60	ALA	HA	H	5.696	0.020	1
714	1	60	ALA	HB1	H	1.154	0.020	1
715	1	60	ALA	HB2	H	1.154	0.020	1
716	1	60	ALA	HB3	H	1.154	0.020	1
717	1	60	ALA	C	C	174.470	0.300	1
718	1	60	ALA	CA	C	49.887	0.300	1
719	1	60	ALA	CB	C	23.863	0.300	1
720	1	60	ALA	N	N	130.013	0.300	1
721	1	61	GLY	H	H	7.898	0.020	1
722	1	61	GLY	HA2	H	2.569	0.020	2
723	1	61	GLY	HA3	H	4.006	0.020	2
724	1	61	GLY	C	C	171.770	0.300	1
725	1	61	GLY	CA	C	44.591	0.300	1
726	1	61	GLY	N	N	102.329	0.300	1
727	1	62	HIS	H	H	9.134	0.020	1
728	1	62	HIS	HA	H	4.417	0.020	1
729	1	62	HIS	HB2	H	2.235	0.020	2
730	1	62	HIS	HB3	H	2.444	0.020	2
731	1	62	HIS	HD2	H	7.114	0.020	1
732	1	62	HIS	C	C	175.030	0.300	1
733	1	62	HIS	CA	C	56.466	0.300	1
734	1	62	HIS	CD2	C	122.155	0.300	1
735	1	62	HIS	N	N	120.919	0.300	1
736	1	63	THR	H	H	8.163	0.020	1
737	1	63	THR	HA	H	4.708	0.020	1
738	1	63	THR	HG21	H	1.288	0.020	1
739	1	63	THR	HG22	H	1.288	0.020	1
740	1	63	THR	HG23	H	1.288	0.020	1
741	1	63	THR	C	C	172.790	0.300	1
742	1	63	THR	CA	C	61.551	0.300	1
743	1	63	THR	CB	C	68.423	0.300	1
744	1	63	THR	CG2	C	21.982	0.300	1
745	1	64	PHE	H	H	8.889	0.020	1
746	1	64	PHE	HA	H	5.226	0.020	1
747	1	64	PHE	HB2	H	2.957	0.020	2
748	1	64	PHE	HB3	H	3.222	0.020	2
749	1	64	PHE	HD1	H	7.129	0.020	1
750	1	64	PHE	HD2	H	7.129	0.020	1
751	1	64	PHE	HE1	H	6.980	0.020	1
752	1	64	PHE	HE2	H	6.980	0.020	1
753	1	64	PHE	HZ	H	6.745	0.020	1
754	1	64	PHE	C	C	175.960	0.300	1
755	1	64	PHE	CA	C	54.791	0.300	1
756	1	64	PHE	CB	C	41.862	0.300	1
757	1	64	PHE	CD1	C	131.303	0.300	1
758	1	64	PHE	CD2	C	131.303	0.300	1
759	1	64	PHE	CE1	C	131.670	0.300	1
760	1	64	PHE	CE2	C	131.670	0.300	1
761	1	64	PHE	CZ	C	128.912	0.300	1
762	1	64	PHE	N	N	126.658	0.300	1
763	1	65	ILE	H	H	8.739	0.020	1
764	1	65	ILE	HA	H	3.976	0.020	1
765	1	65	ILE	HB	H	1.881	0.020	1
766	1	65	ILE	HG12	H	1.457	0.020	2
767	1	65	ILE	HG13	H	1.276	0.020	2
768	1	65	ILE	HG21	H	0.946	0.020	1
769	1	65	ILE	HG22	H	0.946	0.020	1
770	1	65	ILE	HG23	H	0.946	0.020	1
771	1	65	ILE	HD11	H	0.828	0.020	1
772	1	65	ILE	HD12	H	0.828	0.020	1
773	1	65	ILE	HD13	H	0.828	0.020	1
774	1	65	ILE	C	C	176.130	0.300	1
775	1	65	ILE	CA	C	63.468	0.300	1
776	1	65	ILE	CB	C	38.616	0.300	1
777	1	65	ILE	CG1	C	27.923	0.300	1
778	1	65	ILE	CG2	C	17.821	0.300	1
779	1	65	ILE	CD1	C	13.543	0.300	1
780	1	65	ILE	N	N	121.248	0.300	1
781	1	66	ASP	H	H	8.493	0.020	1
782	1	66	ASP	HA	H	4.596	0.020	1
783	1	66	ASP	HB2	H	2.649	0.020	2
784	1	66	ASP	HB3	H	2.741	0.020	2
785	1	66	ASP	C	C	175.730	0.300	1
786	1	66	ASP	CA	C	54.174	0.300	1
787	1	66	ASP	CB	C	40.589	0.300	1
788	1	66	ASP	N	N	117.119	0.300	1
789	1	67	ARG	H	H	7.739	0.020	1
790	1	67	ARG	HA	H	4.846	0.020	1
791	1	67	ARG	HB2	H	1.767	0.020	2
792	1	67	ARG	HB3	H	1.840	0.020	2
793	1	67	ARG	HG2	H	1.470	0.020	1
794	1	67	ARG	HG3	H	1.470	0.020	1
795	1	67	ARG	HD2	H	2.638	0.020	1
796	1	67	ARG	HD3	H	2.638	0.020	1
797	1	67	ARG	C	C	172.710	0.300	1
798	1	67	ARG	CA	C	53.630	0.300	1
799	1	67	ARG	CB	C	32.417	0.300	1
800	1	67	ARG	CG	C	25.900	0.300	1
801	1	67	ARG	CD	C	44.109	0.300	1
802	1	67	ARG	N	N	119.713	0.300	1
803	1	68	PRO	HA	H	4.322	0.020	1
804	1	68	PRO	HB2	H	1.870	0.020	2
805	1	68	PRO	HB3	H	2.326	0.020	2
806	1	68	PRO	HG2	H	1.980	0.020	1
807	1	68	PRO	HG3	H	1.980	0.020	1
808	1	68	PRO	HD2	H	3.500	0.020	2
809	1	68	PRO	HD3	H	3.681	0.020	2
810	1	68	PRO	C	C	176.880	0.300	1
811	1	68	PRO	CA	C	64.619	0.300	1
812	1	68	PRO	CB	C	32.588	0.300	1
813	1	68	PRO	CG	C	27.325	0.300	1
814	1	68	PRO	CD	C	50.450	0.300	1
815	1	69	ASN	H	H	8.441	0.020	1
816	1	69	ASN	HA	H	4.866	0.020	1
817	1	69	ASN	HB2	H	2.769	0.020	2
818	1	69	ASN	HB3	H	3.121	0.020	2
819	1	69	ASN	HD21	H	7.006	0.020	1
820	1	69	ASN	HD22	H	7.742	0.020	1
821	1	69	ASN	C	C	174.510	0.300	1
822	1	69	ASN	CA	C	53.255	0.300	1
823	1	69	ASN	CB	C	38.884	0.300	1
824	1	69	ASN	N	N	113.431	0.300	1
825	1	69	ASN	ND2	N	112.357	0.300	1
826	1	70	TYR	H	H	7.860	0.020	1
827	1	70	TYR	HA	H	4.647	0.020	1
828	1	70	TYR	HB2	H	2.966	0.020	1
829	1	70	TYR	HB3	H	2.966	0.020	1
830	1	70	TYR	HD1	H	6.840	0.020	1
831	1	70	TYR	HD2	H	6.840	0.020	1
832	1	70	TYR	HE1	H	6.562	0.020	1
833	1	70	TYR	HE2	H	6.562	0.020	1
834	1	70	TYR	C	C	175.380	0.300	1
835	1	70	TYR	CA	C	57.534	0.300	1
836	1	70	TYR	CB	C	40.760	0.300	1
837	1	70	TYR	CD1	C	133.353	0.300	1
838	1	70	TYR	CD2	C	133.352	0.300	1
839	1	70	TYR	CE1	C	118.720	0.300	1
840	1	70	TYR	CE2	C	118.720	0.300	1
841	1	70	TYR	N	N	120.698	0.300	1
842	1	71	GLN	H	H	9.255	0.020	1
843	1	71	GLN	HA	H	2.994	0.020	1
844	1	71	GLN	HB3	H	1.711	0.020	1
845	1	71	GLN	HG2	H	1.565	0.020	2
846	1	71	GLN	HG3	H	1.117	0.020	2
847	1	71	GLN	HE21	H	6.552	0.020	1
848	1	71	GLN	HE22	H	7.248	0.020	1
849	1	71	GLN	C	C	175.450	0.300	1
850	1	71	GLN	CA	C	59.582	0.300	1
851	1	71	GLN	CB	C	26.560	0.300	1
852	1	71	GLN	CG	C	33.840	0.300	1
853	1	71	GLN	N	N	128.068	0.300	1
854	1	71	GLN	NE2	N	107.352	0.300	1
855	1	72	PHE	H	H	8.345	0.020	1
856	1	72	PHE	HA	H	5.039	0.020	1
857	1	72	PHE	HB2	H	2.570	0.020	2
858	1	72	PHE	HB3	H	3.453	0.020	2
859	1	72	PHE	HD1	H	6.884	0.020	1
860	1	72	PHE	HD2	H	6.884	0.020	1
861	1	72	PHE	HE1	H	6.916	0.020	1
862	1	72	PHE	HE2	H	6.916	0.020	1
863	1	72	PHE	HZ	H	6.633	0.020	1
864	1	72	PHE	C	C	176.550	0.300	1
865	1	72	PHE	CA	C	52.671	0.300	1
866	1	72	PHE	CB	C	37.486	0.300	1
867	1	72	PHE	CD1	C	129.446	0.300	1
868	1	72	PHE	CD2	C	129.446	0.300	1
869	1	72	PHE	CE1	C	130.533	0.300	1
870	1	72	PHE	CE2	C	130.533	0.300	1
871	1	72	PHE	CZ	C	129.207	0.300	1
872	1	72	PHE	N	N	121.535	0.300	1
873	1	73	THR	H	H	8.814	0.020	1
874	1	73	THR	HA	H	4.183	0.020	1
875	1	73	THR	HB	H	4.169	0.020	1
876	1	73	THR	HG21	H	1.480	0.020	1
877	1	73	THR	HG22	H	1.480	0.020	1
878	1	73	THR	HG23	H	1.480	0.020	1
879	1	73	THR	C	C	175.710	0.300	1
880	1	73	THR	CA	C	68.362	0.300	1
881	1	73	THR	CB	C	69.639	0.300	1
882	1	73	THR	CG2	C	22.810	0.300	1
883	1	73	THR	N	N	121.530	0.300	1
884	1	74	ASN	H	H	9.806	0.020	1
885	1	74	ASN	HA	H	5.095	0.020	1
886	1	74	ASN	HB2	H	2.730	0.020	2
887	1	74	ASN	HB3	H	2.919	0.020	2
888	1	74	ASN	HD21	H	6.921	0.020	1
889	1	74	ASN	HD22	H	7.418	0.020	1
890	1	74	ASN	C	C	176.690	0.300	1
891	1	74	ASN	CA	C	52.447	0.300	1
892	1	74	ASN	CB	C	39.896	0.300	1
893	1	74	ASN	N	N	117.380	0.300	1
894	1	74	ASN	ND2	N	112.034	0.300	1
895	1	75	LEU	H	H	7.767	0.020	1
896	1	75	LEU	HA	H	3.435	0.020	1
897	1	75	LEU	HB2	H	0.713	0.020	2
898	1	75	LEU	HB3	H	1.086	0.020	2
899	1	75	LEU	HG	H	-0.081	0.020	1
900	1	75	LEU	HD11	H	-0.218	0.020	2
901	1	75	LEU	HD12	H	-0.218	0.020	2
902	1	75	LEU	HD13	H	-0.218	0.020	2
903	1	75	LEU	HD21	H	-0.527	0.020	2
904	1	75	LEU	HD22	H	-0.527	0.020	2
905	1	75	LEU	HD23	H	-0.527	0.020	2
906	1	75	LEU	C	C	176.090	0.300	1
907	1	75	LEU	CA	C	57.687	0.300	1
908	1	75	LEU	CB	C	41.269	0.300	1
909	1	75	LEU	CG	C	25.609	0.300	1
910	1	75	LEU	CD1	C	23.583	0.300	1
911	1	75	LEU	CD2	C	25.672	0.300	1
912	1	75	LEU	N	N	122.383	0.300	1
913	1	76	LYS	H	H	7.579	0.020	1
914	1	76	LYS	HA	H	4.295	0.020	1
915	1	76	LYS	HB2	H	1.901	0.020	2
916	1	76	LYS	HB3	H	2.029	0.020	2
917	1	76	LYS	HG2	H	1.372	0.020	2
918	1	76	LYS	HG3	H	1.526	0.020	2
919	1	76	LYS	HD2	H	1.773	0.020	1
920	1	76	LYS	HD3	H	1.773	0.020	1
921	1	76	LYS	HE2	H	3.100	0.020	1
922	1	76	LYS	HE3	H	3.100	0.020	1
923	1	76	LYS	C	C	175.780	0.300	1
924	1	76	LYS	CA	C	57.751	0.300	1
925	1	76	LYS	CB	C	31.697	0.300	1
926	1	76	LYS	CG	C	23.846	0.300	1
927	1	76	LYS	CD	C	29.711	0.300	1
928	1	76	LYS	CE	C	42.352	0.300	1
929	1	76	LYS	N	N	112.269	0.300	1
930	1	77	ALA	H	H	7.872	0.020	1
931	1	77	ALA	HA	H	4.237	0.020	1
932	1	77	ALA	HB1	H	1.436	0.020	1
933	1	77	ALA	HB2	H	1.436	0.020	1
934	1	77	ALA	HB3	H	1.436	0.020	1
935	1	77	ALA	C	C	178.480	0.300	1
936	1	77	ALA	CA	C	53.293	0.300	1
937	1	77	ALA	CB	C	19.542	0.300	1
938	1	77	ALA	N	N	123.580	0.300	1
939	1	78	ALA	H	H	8.095	0.020	1
940	1	78	ALA	HA	H	4.065	0.020	1
941	1	78	ALA	HB1	H	1.238	0.020	1
942	1	78	ALA	HB2	H	1.238	0.020	1
943	1	78	ALA	HB3	H	1.238	0.020	1
944	1	78	ALA	C	C	174.780	0.300	1
945	1	78	ALA	CA	C	52.081	0.300	1
946	1	78	ALA	CB	C	19.274	0.300	1
947	1	78	ALA	N	N	120.427	0.300	1
948	1	79	LYS	H	H	8.376	0.020	1
949	1	79	LYS	HA	H	4.587	0.020	1
950	1	79	LYS	HB2	H	1.864	0.020	2
951	1	79	LYS	HB3	H	1.669	0.020	2
952	1	79	LYS	HG2	H	1.334	0.020	1
953	1	79	LYS	HG3	H	1.334	0.020	1
954	1	79	LYS	HD2	H	1.631	0.020	1
955	1	79	LYS	HE2	H	2.929	0.020	2
956	1	79	LYS	HE3	H	2.956	0.020	2
957	1	79	LYS	C	C	176.560	0.300	1
958	1	79	LYS	CA	C	54.008	0.300	1
959	1	79	LYS	CB	C	36.121	0.300	1
960	1	79	LYS	CG	C	24.124	0.300	1
961	1	79	LYS	CD	C	29.410	0.300	1
962	1	79	LYS	CE	C	42.107	0.300	1
963	1	79	LYS	N	N	116.675	0.300	1
964	1	80	LYS	H	H	8.560	0.020	1
965	1	80	LYS	HA	H	3.584	0.020	1
966	1	80	LYS	HB2	H	1.700	0.020	1
967	1	80	LYS	HB3	H	1.700	0.020	1
968	1	80	LYS	HG2	H	1.187	0.020	2
969	1	80	LYS	HG3	H	1.446	0.020	2
970	1	80	LYS	HD2	H	1.714	0.020	1
971	1	80	LYS	HD3	H	1.714	0.020	1
972	1	80	LYS	HE2	H	3.020	0.020	1
973	1	80	LYS	C	C	177.710	0.300	1
974	1	80	LYS	CA	C	59.905	0.300	1
975	1	80	LYS	CB	C	31.677	0.300	1
976	1	80	LYS	CG	C	26.009	0.300	1
977	1	80	LYS	CD	C	29.760	0.300	1
978	1	80	LYS	CE	C	42.050	0.300	1
979	1	80	LYS	N	N	120.497	0.300	1
980	1	81	GLY	H	H	9.236	0.020	1
981	1	81	GLY	HA2	H	3.420	0.020	2
982	1	81	GLY	HA3	H	4.557	0.020	2
983	1	81	GLY	C	C	174.530	0.300	1
984	1	81	GLY	CA	C	45.260	0.300	1
985	1	81	GLY	N	N	114.656	0.300	1
986	1	82	SER	H	H	8.614	0.020	1
987	1	82	SER	HA	H	4.270	0.020	1
988	1	82	SER	HB2	H	3.882	0.020	2
989	1	82	SER	HB3	H	4.083	0.020	2
990	1	82	SER	C	C	173.990	0.300	1
991	1	82	SER	CA	C	61.982	0.300	1
992	1	82	SER	CB	C	63.582	0.300	1
993	1	82	SER	N	N	119.077	0.300	1
994	1	83	MET	H	H	8.473	0.020	1
995	1	83	MET	HA	H	5.118	0.020	1
996	1	83	MET	HB2	H	1.951	0.020	2
997	1	83	MET	HB3	H	1.626	0.020	2
998	1	83	MET	HG2	H	2.613	0.020	2
999	1	83	MET	HG3	H	2.784	0.020	2
1000	1	83	MET	HE1	H	1.871	0.020	1
1001	1	83	MET	HE2	H	1.871	0.020	1
1002	1	83	MET	HE3	H	1.871	0.020	1
1003	1	83	MET	C	C	176.200	0.300	1
1004	1	83	MET	CA	C	53.862	0.300	1
1005	1	83	MET	CB	C	32.265	0.300	1
1006	1	83	MET	CG	C	32.256	0.300	1
1007	1	83	MET	CE	C	15.542	0.300	1
1008	1	83	MET	N	N	121.957	0.300	1
1009	1	84	VAL	H	H	8.758	0.020	1
1010	1	84	VAL	HA	H	4.432	0.020	1
1011	1	84	VAL	HB	H	1.633	0.020	1
1012	1	84	VAL	HG11	H	0.642	0.020	2
1013	1	84	VAL	HG12	H	0.642	0.020	2
1014	1	84	VAL	HG13	H	0.642	0.020	2
1015	1	84	VAL	HG21	H	0.621	0.020	2
1016	1	84	VAL	HG22	H	0.621	0.020	2
1017	1	84	VAL	HG23	H	0.621	0.020	2
1018	1	84	VAL	C	C	173.730	0.300	1
1019	1	84	VAL	CA	C	60.892	0.300	1
1020	1	84	VAL	CB	C	35.714	0.300	1
1021	1	84	VAL	CG1	C	20.991	0.300	1
1022	1	84	VAL	CG2	C	21.851	0.300	1
1023	1	84	VAL	N	N	121.160	0.300	1
1024	1	85	TYR	H	H	9.266	0.020	1
1025	1	85	TYR	HA	H	5.661	0.020	1
1026	1	85	TYR	HB2	H	2.983	0.020	2
1027	1	85	TYR	HB3	H	2.860	0.020	2
1028	1	85	TYR	HD1	H	6.990	0.020	1
1029	1	85	TYR	HD2	H	6.990	0.020	1
1030	1	85	TYR	HE1	H	6.662	0.020	1
1031	1	85	TYR	HE2	H	6.662	0.020	1
1032	1	85	TYR	C	C	174.790	0.300	1
1033	1	85	TYR	CA	C	55.941	0.300	1
1034	1	85	TYR	CB	C	40.937	0.300	1
1035	1	85	TYR	CD1	C	133.450	0.300	1
1036	1	85	TYR	CD2	C	133.450	0.300	1
1037	1	85	TYR	CE1	C	117.706	0.300	1
1038	1	85	TYR	CE2	C	117.706	0.300	1
1039	1	85	TYR	N	N	123.639	0.300	1
1040	1	86	PHE	H	H	9.675	0.020	1
1041	1	86	PHE	HA	H	5.999	0.020	1
1042	1	86	PHE	HB2	H	2.885	0.020	2
1043	1	86	PHE	HB3	H	3.553	0.020	2
1044	1	86	PHE	HD1	H	7.320	0.020	1
1045	1	86	PHE	HD2	H	7.320	0.020	1
1046	1	86	PHE	HE1	H	6.916	0.020	1
1047	1	86	PHE	HE2	H	6.916	0.020	1
1048	1	86	PHE	HZ	H	7.021	0.020	1
1049	1	86	PHE	C	C	173.530	0.300	1
1050	1	86	PHE	CA	C	53.863	0.300	1
1051	1	86	PHE	CB	C	43.064	0.300	1
1052	1	86	PHE	CD1	C	130.880	0.300	1
1053	1	86	PHE	CD2	C	130.880	0.300	1
1054	1	86	PHE	CE1	C	130.658	0.300	1
1055	1	86	PHE	CE2	C	130.658	0.300	1
1056	1	86	PHE	CZ	C	128.426	0.300	1
1057	1	86	PHE	N	N	125.391	0.300	1
1058	1	87	LYS	H	H	9.430	0.020	1
1059	1	87	LYS	HA	H	5.153	0.020	1
1060	1	87	LYS	HB2	H	1.906	0.020	2
1061	1	87	LYS	HB3	H	1.726	0.020	2
1062	1	87	LYS	HG2	H	1.297	0.020	2
1063	1	87	LYS	HG3	H	1.437	0.020	2
1064	1	87	LYS	HD2	H	1.520	0.020	1
1065	1	87	LYS	HD3	H	1.520	0.020	1
1066	1	87	LYS	HE2	H	2.673	0.020	2
1067	1	87	LYS	HE3	H	2.821	0.020	2
1068	1	87	LYS	C	C	175.040	0.300	1
1069	1	87	LYS	CA	C	55.490	0.300	1
1070	1	87	LYS	CB	C	34.517	0.300	1
1071	1	87	LYS	CG	C	25.568	0.300	1
1072	1	87	LYS	CD	C	29.744	0.300	1
1073	1	87	LYS	CE	C	42.373	0.300	1
1074	1	87	LYS	N	N	130.281	0.300	1
1075	1	88	VAL	H	H	8.081	0.020	1
1076	1	88	VAL	HA	H	4.361	0.020	1
1077	1	88	VAL	HB	H	1.630	0.020	1
1078	1	88	VAL	HG11	H	0.578	0.020	2
1079	1	88	VAL	HG12	H	0.578	0.020	2
1080	1	88	VAL	HG13	H	0.578	0.020	2
1081	1	88	VAL	HG21	H	0.437	0.020	2
1082	1	88	VAL	HG22	H	0.437	0.020	2
1083	1	88	VAL	HG23	H	0.437	0.020	2
1084	1	88	VAL	C	C	175.770	0.300	1
1085	1	88	VAL	CA	C	59.421	0.300	1
1086	1	88	VAL	CB	C	34.116	0.300	1
1087	1	88	VAL	CG1	C	19.261	0.300	1
1088	1	88	VAL	CG2	C	21.567	0.300	1
1089	1	88	VAL	N	N	121.169	0.300	1
1090	1	89	GLY	H	H	9.055	0.020	1
1091	1	89	GLY	HA2	H	3.678	0.020	2
1092	1	89	GLY	HA3	H	3.855	0.020	2
1093	1	89	GLY	C	C	175.140	0.300	1
1094	1	89	GLY	CA	C	47.418	0.300	1
1095	1	89	GLY	N	N	115.609	0.300	1
1096	1	90	ASN	H	H	9.000	0.020	1
1097	1	90	ASN	HA	H	4.790	0.020	1
1098	1	90	ASN	HB2	H	2.790	0.020	2
1099	1	90	ASN	HB3	H	2.913	0.020	2
1100	1	90	ASN	HD21	H	6.908	0.020	1
1101	1	90	ASN	HD22	H	7.570	0.020	1
1102	1	90	ASN	C	C	174.960	0.300	1
1103	1	90	ASN	CA	C	53.131	0.300	1
1104	1	90	ASN	CB	C	38.917	0.300	1
1105	1	90	ASN	N	N	124.852	0.300	1
1106	1	90	ASN	ND2	N	112.552	0.300	1
1107	1	91	GLU	H	H	8.449	0.020	1
1108	1	91	GLU	HA	H	4.600	0.020	1
1109	1	91	GLU	HB2	H	2.100	0.020	1
1110	1	91	GLU	HB3	H	2.100	0.020	1
1111	1	91	GLU	HG2	H	2.270	0.020	2
1112	1	91	GLU	HG3	H	2.210	0.020	2
1113	1	91	GLU	C	C	175.740	0.300	1
1114	1	91	GLU	CA	C	55.873	0.300	1
1115	1	91	GLU	CB	C	32.637	0.300	1
1116	1	91	GLU	CG	C	36.560	0.300	1
1117	1	91	GLU	N	N	121.202	0.300	1
1118	1	92	THR	H	H	8.743	0.020	1
1119	1	92	THR	HA	H	4.643	0.020	1
1120	1	92	THR	HB	H	4.036	0.020	1
1121	1	92	THR	HG21	H	1.135	0.020	1
1122	1	92	THR	HG22	H	1.135	0.020	1
1123	1	92	THR	HG23	H	1.135	0.020	1
1124	1	92	THR	C	C	174.150	0.300	1
1125	1	92	THR	CA	C	62.861	0.300	1
1126	1	92	THR	CB	C	69.687	0.300	1
1127	1	92	THR	CG2	C	22.012	0.300	1
1128	1	92	THR	N	N	120.469	0.300	1
1129	1	93	ARG	H	H	9.340	0.020	1
1130	1	93	ARG	HA	H	4.492	0.020	1
1131	1	93	ARG	HB2	H	2.321	0.020	2
1132	1	93	ARG	HB3	H	1.929	0.020	2
1133	1	93	ARG	HG2	H	1.688	0.020	2
1134	1	93	ARG	HG3	H	1.717	0.020	2
1135	1	93	ARG	HD2	H	3.131	0.020	2
1136	1	93	ARG	HD3	H	3.369	0.020	2
1137	1	93	ARG	C	C	174.530	0.300	1
1138	1	93	ARG	CA	C	56.204	0.300	1
1139	1	93	ARG	CB	C	32.807	0.300	1
1140	1	93	ARG	CG	C	28.010	0.300	1
1141	1	93	ARG	CD	C	44.668	0.300	1
1142	1	93	ARG	N	N	129.052	0.300	1
1143	1	94	LYS	H	H	8.397	0.020	1
1144	1	94	LYS	HA	H	5.108	0.020	1
1145	1	94	LYS	HB2	H	1.710	0.020	2
1146	1	94	LYS	HB3	H	1.517	0.020	2
1147	1	94	LYS	HG2	H	1.330	0.020	2
1148	1	94	LYS	HG3	H	1.414	0.020	2
1149	1	94	LYS	HD2	H	1.657	0.020	1
1150	1	94	LYS	HE3	H	2.956	0.020	1
1151	1	94	LYS	C	C	174.680	0.300	1
1152	1	94	LYS	CA	C	55.221	0.300	1
1153	1	94	LYS	CB	C	35.730	0.300	1
1154	1	94	LYS	CG	C	24.807	0.300	1
1155	1	94	LYS	CD	C	29.900	0.300	1
1156	1	94	LYS	CE	C	42.505	0.300	1
1157	1	94	LYS	N	N	122.365	0.300	1
1158	1	95	TYR	H	H	9.039	0.020	1
1159	1	95	TYR	HA	H	5.055	0.020	1
1160	1	95	TYR	HB2	H	2.282	0.020	2
1161	1	95	TYR	HB3	H	2.385	0.020	2
1162	1	95	TYR	HD1	H	6.798	0.020	1
1163	1	95	TYR	HD2	H	6.798	0.020	1
1164	1	95	TYR	HE1	H	6.522	0.020	1
1165	1	95	TYR	HE2	H	6.522	0.020	1
1166	1	95	TYR	C	C	173.340	0.300	1
1167	1	95	TYR	CA	C	55.369	0.300	1
1168	1	95	TYR	CB	C	43.669	0.300	1
1169	1	95	TYR	CD1	C	133.760	0.300	1
1170	1	95	TYR	CD2	C	133.760	0.300	1
1171	1	95	TYR	CE1	C	117.840	0.300	1
1172	1	95	TYR	CE2	C	117.840	0.300	1
1173	1	95	TYR	N	N	119.719	0.300	1
1174	1	96	LYS	H	H	8.954	0.020	1
1175	1	96	LYS	HA	H	5.090	0.020	1
1176	1	96	LYS	HB2	H	1.669	0.020	2
1177	1	96	LYS	HB3	H	1.463	0.020	2
1178	1	96	LYS	HG2	H	1.280	0.020	1
1179	1	96	LYS	HG3	H	1.280	0.020	1
1180	1	96	LYS	HD3	H	1.650	0.020	1
1181	1	96	LYS	HE2	H	2.953	0.020	1
1182	1	96	LYS	HE3	H	2.953	0.020	1
1183	1	96	LYS	C	C	176.800	0.300	1
1184	1	96	LYS	CA	C	54.409	0.300	1
1185	1	96	LYS	CB	C	36.618	0.300	1
1186	1	96	LYS	CG	C	24.884	0.300	1
1187	1	96	LYS	CD	C	29.970	0.300	1
1188	1	96	LYS	CE	C	42.310	0.300	1
1189	1	96	LYS	N	N	119.796	0.300	1
1190	1	97	MET	H	H	9.238	0.020	1
1191	1	97	MET	HA	H	4.578	0.020	1
1192	1	97	MET	HB2	H	2.276	0.020	2
1193	1	97	MET	HB3	H	2.380	0.020	2
1194	1	97	MET	HG2	H	2.381	0.020	1
1195	1	97	MET	HE1	H	1.593	0.020	1
1196	1	97	MET	HE2	H	1.593	0.020	1
1197	1	97	MET	HE3	H	1.593	0.020	1
1198	1	97	MET	C	C	176.090	0.300	1
1199	1	97	MET	CA	C	57.260	0.300	1
1200	1	97	MET	CB	C	32.686	0.300	1
1201	1	97	MET	CG	C	33.337	0.300	1
1202	1	97	MET	CE	C	17.242	0.300	1
1203	1	97	MET	N	N	125.337	0.300	1
1204	1	98	THR	H	H	10.154	0.020	1
1205	1	98	THR	HA	H	4.549	0.020	1
1206	1	98	THR	HB	H	4.205	0.020	1
1207	1	98	THR	HG21	H	1.316	0.020	1
1208	1	98	THR	HG22	H	1.316	0.020	1
1209	1	98	THR	HG23	H	1.316	0.020	1
1210	1	98	THR	C	C	173.850	0.300	1
1211	1	98	THR	CA	C	62.857	0.300	1
1212	1	98	THR	CB	C	71.000	0.300	1
1213	1	98	THR	CG2	C	22.717	0.300	1
1214	1	98	THR	N	N	121.047	0.300	1
1215	1	99	SER	H	H	7.822	0.020	1
1216	1	99	SER	HA	H	4.617	0.020	1
1217	1	99	SER	HB2	H	3.586	0.020	2
1218	1	99	SER	HB3	H	3.715	0.020	2
1219	1	99	SER	CA	C	58.261	0.300	1
1220	1	99	SER	CB	C	64.900	0.300	1
1221	1	99	SER	N	N	115.147	0.300	1
1222	1	100	ILE	H	H	8.110	0.020	1
1223	1	100	ILE	HA	H	4.695	0.020	1
1224	1	100	ILE	HB	H	1.367	0.020	1
1225	1	100	ILE	HG12	H	0.883	0.020	2
1226	1	100	ILE	HG13	H	1.245	0.020	2
1227	1	100	ILE	HG21	H	0.030	0.020	1
1228	1	100	ILE	HG22	H	0.030	0.020	1
1229	1	100	ILE	HG23	H	0.030	0.020	1
1230	1	100	ILE	HD11	H	0.744	0.020	1
1231	1	100	ILE	HD12	H	0.744	0.020	1
1232	1	100	ILE	HD13	H	0.744	0.020	1
1233	1	100	ILE	C	C	175.820	0.300	1
1234	1	100	ILE	CA	C	61.293	0.300	1
1235	1	100	ILE	CB	C	41.616	0.300	1
1236	1	100	ILE	CG1	C	27.638	0.300	1
1237	1	100	ILE	CG2	C	16.824	0.300	1
1238	1	100	ILE	CD1	C	14.579	0.300	1
1239	1	100	ILE	N	N	125.477	0.300	1
1240	1	101	ARG	H	H	8.767	0.020	1
1241	1	101	ARG	HA	H	4.671	0.020	1
1242	1	101	ARG	HB2	H	1.693	0.020	2
1243	1	101	ARG	HB3	H	1.564	0.020	2
1244	1	101	ARG	HG2	H	1.262	0.020	2
1245	1	101	ARG	HG3	H	1.459	0.020	2
1246	1	101	ARG	HD2	H	2.941	0.020	2
1247	1	101	ARG	HD3	H	3.045	0.020	2
1248	1	101	ARG	C	C	173.570	0.300	1
1249	1	101	ARG	CA	C	54.854	0.300	1
1250	1	101	ARG	CB	C	34.272	0.300	1
1251	1	101	ARG	CG	C	26.655	0.300	1
1252	1	101	ARG	CD	C	43.893	0.300	1
1253	1	101	ARG	N	N	124.902	0.300	1
1254	1	102	ASP	H	H	8.344	0.020	1
1255	1	102	ASP	HA	H	5.446	0.020	1
1256	1	102	ASP	HB2	H	2.495	0.020	1
1257	1	102	ASP	HB3	H	2.495	0.020	1
1258	1	102	ASP	C	C	175.910	0.300	1
1259	1	102	ASP	CA	C	53.596	0.300	1
1260	1	102	ASP	CB	C	42.361	0.300	1
1261	1	102	ASP	N	N	121.173	0.300	1
1262	1	103	VAL	H	H	8.947	0.020	1
1263	1	103	VAL	HA	H	4.813	0.020	1
1264	1	103	VAL	HB	H	2.715	0.020	1
1265	1	103	VAL	HG11	H	0.743	0.020	2
1266	1	103	VAL	HG12	H	0.743	0.020	2
1267	1	103	VAL	HG13	H	0.743	0.020	2
1268	1	103	VAL	HG21	H	0.795	0.020	2
1269	1	103	VAL	HG22	H	0.795	0.020	2
1270	1	103	VAL	HG23	H	0.795	0.020	2
1271	1	103	VAL	CA	C	59.208	0.300	1
1272	1	103	VAL	CB	C	35.163	0.300	1
1273	1	103	VAL	CG1	C	19.866	0.300	1
1274	1	103	VAL	CG2	C	21.851	0.300	1
1275	1	103	VAL	N	N	115.604	0.300	1
1276	1	104	LYS	H	H	8.982	0.020	1
1277	1	104	LYS	HA	H	4.771	0.020	1
1278	1	104	LYS	HB2	H	1.685	0.020	2
1279	1	104	LYS	HB3	H	1.925	0.020	2
1280	1	104	LYS	HG2	H	1.643	0.020	2
1281	1	104	LYS	HG3	H	1.561	0.020	2
1282	1	104	LYS	HD2	H	1.711	0.020	2
1283	1	104	LYS	HD3	H	1.755	0.020	2
1284	1	104	LYS	HE2	H	3.021	0.020	1
1285	1	104	LYS	HE3	H	3.021	0.020	1
1286	1	104	LYS	CA	C	54.856	0.300	1
1287	1	104	LYS	CB	C	32.389	0.300	1
1288	1	104	LYS	CG	C	25.364	0.300	1
1289	1	104	LYS	CD	C	29.366	0.300	1
1290	1	104	LYS	CE	C	42.041	0.300	1
1291	1	104	LYS	N	N	120.752	0.300	1
1292	1	105	PRO	HA	H	4.019	0.020	1
1293	1	105	PRO	HB2	H	2.350	0.020	2
1294	1	105	PRO	HB3	H	1.995	0.020	2
1295	1	105	PRO	HG2	H	1.907	0.020	2
1296	1	105	PRO	HG3	H	2.226	0.020	2
1297	1	105	PRO	HD2	H	3.824	0.020	1
1298	1	105	PRO	CA	C	65.290	0.300	1
1299	1	105	PRO	CB	C	32.538	0.300	1
1300	1	105	PRO	CG	C	28.555	0.300	1
1301	1	105	PRO	CD	C	50.168	0.300	1
1302	1	106	THR	H	H	6.730	0.020	1
1303	1	106	THR	HA	H	4.191	0.020	1
1304	1	106	THR	HB	H	4.570	0.020	1
1305	1	106	THR	HG21	H	1.210	0.020	1
1306	1	106	THR	HG22	H	1.210	0.020	1
1307	1	106	THR	HG23	H	1.210	0.020	1
1308	1	106	THR	C	C	175.040	0.300	1
1309	1	106	THR	CA	C	61.113	0.300	1
1310	1	106	THR	CB	C	68.840	0.300	1
1311	1	106	THR	CG2	C	22.396	0.300	1
1312	1	106	THR	N	N	100.213	0.300	1
1313	1	107	ASP	H	H	7.668	0.020	1
1314	1	107	ASP	HA	H	4.920	0.020	1
1315	1	107	ASP	HB2	H	2.755	0.020	2
1316	1	107	ASP	HB3	H	2.895	0.020	2
1317	1	107	ASP	C	C	176.660	0.300	1
1318	1	107	ASP	CA	C	54.636	0.300	1
1319	1	107	ASP	CB	C	39.695	0.300	1
1320	1	107	ASP	N	N	125.503	0.300	1
1321	1	108	VAL	H	H	8.020	0.020	1
1322	1	108	VAL	HA	H	3.948	0.020	1
1323	1	108	VAL	HB	H	2.317	0.020	1
1324	1	108	VAL	HG11	H	0.898	0.020	2
1325	1	108	VAL	HG12	H	0.898	0.020	2
1326	1	108	VAL	HG13	H	0.898	0.020	2
1327	1	108	VAL	HG21	H	0.939	0.020	2
1328	1	108	VAL	HG22	H	0.939	0.020	2
1329	1	108	VAL	HG23	H	0.939	0.020	2
1330	1	108	VAL	C	C	177.490	0.300	1
1331	1	108	VAL	CA	C	63.166	0.300	1
1332	1	108	VAL	CB	C	31.625	0.300	1
1333	1	108	VAL	CG1	C	18.953	0.300	1
1334	1	108	VAL	CG2	C	21.874	0.300	1
1335	1	108	VAL	N	N	117.011	0.300	1
1336	1	109	GLU	H	H	9.213	0.020	1
1337	1	109	GLU	HA	H	4.202	0.020	1
1338	1	109	GLU	HB2	H	2.056	0.020	1
1339	1	109	GLU	HB3	H	2.056	0.020	1
1340	1	109	GLU	HG2	H	2.256	0.020	1
1341	1	109	GLU	HG3	H	2.256	0.020	1
1342	1	109	GLU	C	C	176.140	0.300	1
1343	1	109	GLU	CA	C	58.676	0.300	1
1344	1	109	GLU	CB	C	28.545	0.300	1
1345	1	109	GLU	CG	C	36.433	0.300	1
1346	1	109	GLU	N	N	124.502	0.300	1
1347	1	110	VAL	H	H	7.157	0.020	1
1348	1	110	VAL	HA	H	3.902	0.020	1
1349	1	110	VAL	HB	H	2.156	0.020	1
1350	1	110	VAL	HG11	H	0.825	0.020	2
1351	1	110	VAL	HG12	H	0.825	0.020	2
1352	1	110	VAL	HG13	H	0.825	0.020	2
1353	1	110	VAL	HG21	H	0.969	0.020	2
1354	1	110	VAL	HG22	H	0.969	0.020	2
1355	1	110	VAL	HG23	H	0.969	0.020	2
1356	1	110	VAL	C	C	176.870	0.300	1
1357	1	110	VAL	CA	C	63.704	0.300	1
1358	1	110	VAL	CB	C	31.396	0.300	1
1359	1	110	VAL	CG1	C	18.797	0.300	1
1360	1	110	VAL	CG2	C	21.800	0.300	1
1361	1	110	VAL	N	N	113.228	0.300	1
1362	1	111	LEU	H	H	7.465	0.020	1
1363	1	111	LEU	HA	H	4.220	0.020	1
1364	1	111	LEU	HB2	H	1.583	0.020	2
1365	1	111	LEU	HB3	H	1.747	0.020	2
1366	1	111	LEU	HG	H	1.465	0.020	1
1367	1	111	LEU	HD11	H	0.820	0.020	2
1368	1	111	LEU	HD12	H	0.820	0.020	2
1369	1	111	LEU	HD13	H	0.820	0.020	2
1370	1	111	LEU	HD21	H	0.726	0.020	2
1371	1	111	LEU	HD22	H	0.726	0.020	2
1372	1	111	LEU	HD23	H	0.726	0.020	2
1373	1	111	LEU	C	C	178.110	0.300	1
1374	1	111	LEU	CA	C	54.904	0.300	1
1375	1	111	LEU	CB	C	41.757	0.300	1
1376	1	111	LEU	CG	C	27.368	0.300	1
1377	1	111	LEU	CD1	C	25.423	0.300	1
1378	1	111	LEU	CD2	C	22.897	0.300	1
1379	1	111	LEU	N	N	116.705	0.300	1
1380	1	112	ASP	H	H	7.525	0.020	1
1381	1	112	ASP	HA	H	4.568	0.020	1
1382	1	112	ASP	HB2	H	2.709	0.020	1
1383	1	112	ASP	HB3	H	2.709	0.020	1
1384	1	112	ASP	C	C	177.040	0.300	1
1385	1	112	ASP	CA	C	55.114	0.300	1
1386	1	112	ASP	CB	C	41.330	0.300	1
1387	1	112	ASP	N	N	120.897	0.300	1
1388	1	113	GLU	H	H	8.768	0.020	1
1389	1	113	GLU	HA	H	4.662	0.020	1
1390	1	113	GLU	HB2	H	2.022	0.020	2
1391	1	113	GLU	HB3	H	1.881	0.020	2
1392	1	113	GLU	HG2	H	2.404	0.020	2
1393	1	113	GLU	HG3	H	2.270	0.020	2
1394	1	113	GLU	C	C	177.250	0.300	1
1395	1	113	GLU	CA	C	56.096	0.300	1
1396	1	113	GLU	CB	C	31.839	0.300	1
1397	1	113	GLU	CG	C	36.560	0.300	1
1398	1	113	GLU	N	N	120.930	0.300	1
1399	1	114	GLN	H	H	8.540	0.020	1
1400	1	114	GLN	HA	H	4.341	0.020	1
1401	1	114	GLN	HB2	H	1.728	0.020	2
1402	1	114	GLN	HB3	H	1.849	0.020	2
1403	1	114	GLN	HG2	H	2.216	0.020	2
1404	1	114	GLN	HG3	H	2.256	0.020	2
1405	1	114	GLN	HE21	H	6.784	0.020	1
1406	1	114	GLN	HE22	H	7.312	0.020	1
1407	1	114	GLN	C	C	175.220	0.300	1
1408	1	114	GLN	CA	C	53.612	0.300	1
1409	1	114	GLN	CB	C	28.425	0.300	1
1410	1	114	GLN	CG	C	33.257	0.300	1
1411	1	114	GLN	N	N	124.216	0.300	1
1412	1	114	GLN	NE2	N	113.684	0.300	1
1413	1	115	LYS	H	H	8.213	0.020	1
1414	1	115	LYS	HA	H	3.986	0.020	1
1415	1	115	LYS	HB2	H	1.733	0.020	1
1416	1	115	LYS	HB3	H	1.733	0.020	1
1417	1	115	LYS	HG2	H	1.443	0.020	2
1418	1	115	LYS	HG3	H	1.376	0.020	2
1419	1	115	LYS	HD2	H	1.645	0.020	1
1420	1	115	LYS	HD3	H	1.645	0.020	1
1421	1	115	LYS	HE2	H	2.961	0.020	1
1422	1	115	LYS	HE3	H	2.961	0.020	1
1423	1	115	LYS	CA	C	57.954	0.300	1
1424	1	115	LYS	CB	C	32.434	0.300	1
1425	1	115	LYS	CG	C	24.990	0.300	1
1426	1	115	LYS	CD	C	29.185	0.300	1
1427	1	115	LYS	CE	C	42.450	0.300	1
1428	1	115	LYS	N	N	121.940	0.300	1
1429	1	116	GLY	H	H	8.739	0.020	1
1430	1	116	GLY	HA2	H	4.093	0.020	2
1431	1	116	GLY	HA3	H	3.759	0.020	2
1432	1	116	GLY	C	C	174.220	0.300	1
1433	1	116	GLY	CA	C	45.554	0.300	1
1434	1	116	GLY	N	N	111.697	0.300	1
1435	1	117	LYS	H	H	7.517	0.020	1
1436	1	117	LYS	HA	H	4.478	0.020	1
1437	1	117	LYS	HB2	H	1.917	0.020	2
1438	1	117	LYS	HB3	H	1.800	0.020	2
1439	1	117	LYS	HG2	H	1.375	0.020	2
1440	1	117	LYS	HG3	H	1.250	0.020	2
1441	1	117	LYS	HD2	H	1.584	0.020	1
1442	1	117	LYS	HD3	H	1.584	0.020	1
1443	1	117	LYS	HE2	H	2.959	0.020	1
1444	1	117	LYS	HE3	H	2.959	0.020	1
1445	1	117	LYS	C	C	176.280	0.300	1
1446	1	117	LYS	CA	C	55.153	0.300	1
1447	1	117	LYS	CB	C	33.998	0.300	1
1448	1	117	LYS	CG	C	25.331	0.300	1
1449	1	117	LYS	CD	C	28.789	0.300	1
1450	1	117	LYS	CE	C	42.420	0.300	1
1451	1	117	LYS	N	N	119.065	0.300	1
1452	1	118	ASP	H	H	8.159	0.020	1
1453	1	118	ASP	HA	H	4.568	0.020	1
1454	1	118	ASP	HB2	H	2.470	0.020	2
1455	1	118	ASP	HB3	H	2.925	0.020	2
1456	1	118	ASP	C	C	176.570	0.300	1
1457	1	118	ASP	CA	C	54.926	0.300	1
1458	1	118	ASP	CB	C	41.762	0.300	1
1459	1	118	ASP	N	N	119.532	0.300	1
1460	1	119	LYS	H	H	8.894	0.020	1
1461	1	119	LYS	HA	H	4.636	0.020	1
1462	1	119	LYS	HB2	H	1.863	0.020	2
1463	1	119	LYS	HB3	H	2.423	0.020	2
1464	1	119	LYS	HG2	H	1.542	0.020	2
1465	1	119	LYS	HG3	H	1.795	0.020	2
1466	1	119	LYS	HD2	H	1.797	0.020	1
1467	1	119	LYS	HD3	H	1.797	0.020	1
1468	1	119	LYS	HE2	H	2.914	0.020	2
1469	1	119	LYS	HE3	H	3.011	0.020	2
1470	1	119	LYS	C	C	175.840	0.300	1
1471	1	119	LYS	CA	C	58.122	0.300	1
1472	1	119	LYS	CB	C	33.142	0.300	1
1473	1	119	LYS	CG	C	26.871	0.300	1
1474	1	119	LYS	CD	C	29.690	0.300	1
1475	1	119	LYS	CE	C	42.715	0.300	1
1476	1	119	LYS	N	N	121.897	0.300	1
1477	1	120	GLN	H	H	9.558	0.020	1
1478	1	120	GLN	HA	H	5.757	0.020	1
1479	1	120	GLN	HB2	H	1.936	0.020	1
1480	1	120	GLN	HB3	H	1.936	0.020	1
1481	1	120	GLN	HG2	H	2.036	0.020	2
1482	1	120	GLN	HG3	H	2.453	0.020	2
1483	1	120	GLN	HE21	H	6.487	0.020	1
1484	1	120	GLN	HE22	H	6.241	0.020	1
1485	1	120	GLN	C	C	174.440	0.300	1
1486	1	120	GLN	CA	C	53.945	0.300	1
1487	1	120	GLN	CB	C	34.573	0.300	1
1488	1	120	GLN	CG	C	33.195	0.300	1
1489	1	120	GLN	N	N	116.035	0.300	1
1490	1	120	GLN	NE2	N	112.928	0.300	1
1491	1	121	LEU	H	H	8.913	0.020	1
1492	1	121	LEU	HA	H	5.294	0.020	1
1493	1	121	LEU	HB2	H	0.833	0.020	1
1494	1	121	LEU	HB3	H	0.833	0.020	1
1495	1	121	LEU	HG	H	0.127	0.020	1
1496	1	121	LEU	HD11	H	0.282	0.020	2
1497	1	121	LEU	HD12	H	0.282	0.020	2
1498	1	121	LEU	HD13	H	0.282	0.020	2
1499	1	121	LEU	HD21	H	0.002	0.020	2
1500	1	121	LEU	HD22	H	0.002	0.020	2
1501	1	121	LEU	HD23	H	0.002	0.020	2
1502	1	121	LEU	C	C	176.490	0.300	1
1503	1	121	LEU	CA	C	52.780	0.300	1
1504	1	121	LEU	CB	C	45.535	0.300	1
1505	1	121	LEU	CG	C	25.899	0.300	1
1506	1	121	LEU	CD1	C	23.909	0.300	1
1507	1	121	LEU	CD2	C	26.753	0.300	1
1508	1	121	LEU	N	N	121.027	0.300	1
1509	1	122	THR	H	H	8.928	0.020	1
1510	1	122	THR	HA	H	4.610	0.020	1
1511	1	122	THR	HB	H	4.168	0.020	1
1512	1	122	THR	HG21	H	0.954	0.020	1
1513	1	122	THR	HG22	H	0.954	0.020	1
1514	1	122	THR	HG23	H	0.954	0.020	1
1515	1	122	THR	C	C	173.350	0.300	1
1516	1	122	THR	CA	C	62.578	0.300	1
1517	1	122	THR	CB	C	69.536	0.300	1
1518	1	122	THR	CG2	C	21.998	0.300	1
1519	1	122	THR	N	N	119.848	0.300	1
1520	1	123	LEU	H	H	9.592	0.020	1
1521	1	123	LEU	HA	H	5.412	0.020	1
1522	1	123	LEU	HB2	H	1.820	0.020	2
1523	1	123	LEU	HB3	H	0.778	0.020	2
1524	1	123	LEU	HG	H	1.463	0.020	1
1525	1	123	LEU	HD11	H	0.458	0.020	2
1526	1	123	LEU	HD12	H	0.458	0.020	2
1527	1	123	LEU	HD13	H	0.458	0.020	2
1528	1	123	LEU	HD21	H	0.313	0.020	2
1529	1	123	LEU	HD22	H	0.313	0.020	2
1530	1	123	LEU	HD23	H	0.313	0.020	2
1531	1	123	LEU	C	C	175.880	0.300	1
1532	1	123	LEU	CA	C	52.945	0.300	1
1533	1	123	LEU	CB	C	41.323	0.300	1
1534	1	123	LEU	CG	C	27.320	0.300	1
1535	1	123	LEU	CD1	C	24.900	0.300	1
1536	1	123	LEU	CD2	C	25.911	0.300	1
1537	1	123	LEU	N	N	127.678	0.300	1
1538	1	124	ILE	H	H	9.245	0.020	1
1539	1	124	ILE	HA	H	4.972	0.020	1
1540	1	124	ILE	HB	H	1.555	0.020	1
1541	1	124	ILE	HG12	H	0.737	0.020	2
1542	1	124	ILE	HG13	H	0.811	0.020	2
1543	1	124	ILE	HG21	H	0.834	0.020	1
1544	1	124	ILE	HG22	H	0.834	0.020	1
1545	1	124	ILE	HG23	H	0.834	0.020	1
1546	1	124	ILE	HD11	H	0.737	0.020	1
1547	1	124	ILE	HD12	H	0.737	0.020	1
1548	1	124	ILE	HD13	H	0.737	0.020	1
1549	1	124	ILE	C	C	177.140	0.300	1
1550	1	124	ILE	CA	C	61.125	0.300	1
1551	1	124	ILE	CB	C	42.363	0.300	1
1552	1	124	ILE	CG1	C	28.147	0.300	1
1553	1	124	ILE	CG2	C	18.075	0.300	1
1554	1	124	ILE	CD1	C	15.479	0.300	1
1555	1	124	ILE	N	N	122.754	0.300	1
1556	1	125	THR	H	H	8.592	0.020	1
1557	1	125	THR	HA	H	5.049	0.020	1
1558	1	125	THR	HB	H	4.759	0.020	1
1559	1	125	THR	HG21	H	1.249	0.020	1
1560	1	125	THR	HG22	H	1.249	0.020	1
1561	1	125	THR	HG23	H	1.249	0.020	1
1562	1	125	THR	C	C	174.550	0.300	1
1563	1	125	THR	CA	C	60.057	0.300	1
1564	1	125	THR	CB	C	69.060	0.300	1
1565	1	125	THR	CG2	C	19.251	0.300	1
1566	1	125	THR	N	N	117.348	0.300	1
1567	1	126	CYS	H	H	8.275	0.020	1
1568	1	126	CYS	HA	H	5.283	0.020	1
1569	1	126	CYS	HB2	H	3.018	0.020	2
1570	1	126	CYS	HB3	H	2.018	0.020	2
1571	1	126	CYS	C	C	172.560	0.300	1
1572	1	126	CYS	CA	C	56.887	0.300	1
1573	1	126	CYS	CB	C	39.481	0.300	1
1574	1	127	ASP	H	H	8.444	0.020	1
1575	1	127	ASP	HA	H	5.221	0.020	1
1576	1	127	ASP	HB2	H	2.455	0.020	2
1577	1	127	ASP	HB3	H	2.555	0.020	2
1578	1	127	ASP	C	C	174.530	0.300	1
1579	1	127	ASP	CA	C	52.766	0.300	1
1580	1	127	ASP	CB	C	45.609	0.300	1
1581	1	127	ASP	N	N	118.386	0.300	1
1582	1	128	ASP	H	H	9.376	0.020	1
1583	1	128	ASP	HA	H	4.278	0.020	1
1584	1	128	ASP	HB2	H	3.029	0.020	2
1585	1	128	ASP	HB3	H	2.548	0.020	2
1586	1	128	ASP	C	C	174.820	0.300	1
1587	1	128	ASP	CA	C	54.946	0.300	1
1588	1	128	ASP	CB	C	39.406	0.300	1
1589	1	128	ASP	N	N	120.336	0.300	1
1590	1	129	TYR	H	H	8.408	0.020	1
1591	1	129	TYR	HA	H	3.695	0.020	1
1592	1	129	TYR	HB2	H	1.987	0.020	2
1593	1	129	TYR	HB3	H	2.018	0.020	2
1594	1	129	TYR	HD1	H	5.495	0.020	1
1595	1	129	TYR	HD2	H	5.495	0.020	1
1596	1	129	TYR	HE1	H	6.270	0.020	1
1597	1	129	TYR	HE2	H	6.270	0.020	1
1598	1	129	TYR	C	C	175.320	0.300	1
1599	1	129	TYR	CA	C	59.413	0.300	1
1600	1	129	TYR	CB	C	36.968	0.300	1
1601	1	129	TYR	CD1	C	132.680	0.300	1
1602	1	129	TYR	CD2	C	132.680	0.300	1
1603	1	129	TYR	CE1	C	117.408	0.300	1
1604	1	129	TYR	CE2	C	117.408	0.300	1
1605	1	129	TYR	N	N	123.590	0.300	1
1606	1	130	ASN	H	H	8.050	0.020	1
1607	1	130	ASN	HA	H	4.449	0.020	1
1608	1	130	ASN	HB2	H	2.400	0.020	2
1609	1	130	ASN	HB3	H	3.138	0.020	2
1610	1	130	ASN	HD21	H	6.816	0.020	1
1611	1	130	ASN	HD22	H	7.769	0.020	1
1612	1	130	ASN	C	C	174.820	0.300	1
1613	1	130	ASN	CA	C	51.440	0.300	1
1614	1	130	ASN	CB	C	38.910	0.300	1
1615	1	130	ASN	N	N	129.593	0.300	1
1616	1	130	ASN	ND2	N	113.287	0.300	1
1617	1	131	GLU	H	H	8.680	0.020	1
1618	1	131	GLU	HA	H	3.654	0.020	1
1619	1	131	GLU	HB2	H	2.004	0.020	1
1620	1	131	GLU	HB3	H	2.004	0.020	1
1621	1	131	GLU	HG2	H	2.277	0.020	1
1622	1	131	GLU	HG3	H	2.277	0.020	1
1623	1	131	GLU	C	C	177.710	0.300	1
1624	1	131	GLU	CA	C	58.271	0.300	1
1625	1	131	GLU	CB	C	29.510	0.300	1
1626	1	131	GLU	CG	C	36.125	0.300	1
1627	1	131	GLU	N	N	123.677	0.300	1
1628	1	132	LYS	H	H	8.082	0.020	1
1629	1	132	LYS	HA	H	4.110	0.020	1
1630	1	132	LYS	HB2	H	1.830	0.020	2
1631	1	132	LYS	HB3	H	1.917	0.020	2
1632	1	132	LYS	HG2	H	1.366	0.020	2
1633	1	132	LYS	HG3	H	1.468	0.020	2
1634	1	132	LYS	HD2	H	1.644	0.020	1
1635	1	132	LYS	HD3	H	1.644	0.020	1
1636	1	132	LYS	HE2	H	2.976	0.020	1
1637	1	132	LYS	HE3	H	2.976	0.020	1
1638	1	132	LYS	C	C	178.440	0.300	1
1639	1	132	LYS	CA	C	58.400	0.300	1
1640	1	132	LYS	CB	C	32.531	0.300	1
1641	1	132	LYS	CG	C	25.339	0.300	1
1642	1	132	LYS	CD	C	29.096	0.300	1
1643	1	132	LYS	CE	C	42.450	0.300	1
1644	1	132	LYS	N	N	117.855	0.300	1
1645	1	133	THR	H	H	7.082	0.020	1
1646	1	133	THR	HA	H	4.268	0.020	1
1647	1	133	THR	HB	H	4.228	0.020	1
1648	1	133	THR	HG21	H	1.027	0.020	1
1649	1	133	THR	HG22	H	1.027	0.020	1
1650	1	133	THR	HG23	H	1.027	0.020	1
1651	1	133	THR	C	C	176.430	0.300	1
1652	1	133	THR	CA	C	61.144	0.300	1
1653	1	133	THR	CB	C	69.900	0.300	1
1654	1	133	THR	CG2	C	21.863	0.300	1
1655	1	133	THR	N	N	106.153	0.300	1
1656	1	134	GLY	H	H	8.381	0.020	1
1657	1	134	GLY	HA2	H	3.604	0.020	2
1658	1	134	GLY	HA3	H	3.940	0.020	2
1659	1	134	GLY	C	C	173.740	0.300	1
1660	1	134	GLY	CA	C	46.063	0.300	1
1661	1	134	GLY	N	N	111.943	0.300	1
1662	1	135	VAL	H	H	6.879	0.020	1
1663	1	135	VAL	HA	H	4.353	0.020	1
1664	1	135	VAL	HB	H	1.940	0.020	1
1665	1	135	VAL	HG11	H	0.790	0.020	2
1666	1	135	VAL	HG12	H	0.790	0.020	2
1667	1	135	VAL	HG13	H	0.790	0.020	2
1668	1	135	VAL	HG21	H	0.822	0.020	2
1669	1	135	VAL	HG22	H	0.822	0.020	2
1670	1	135	VAL	HG23	H	0.822	0.020	2
1671	1	135	VAL	C	C	174.850	0.300	1
1672	1	135	VAL	CA	C	60.697	0.300	1
1673	1	135	VAL	CB	C	35.429	0.300	1
1674	1	135	VAL	CG1	C	20.963	0.300	1
1675	1	135	VAL	CG2	C	21.523	0.300	1
1676	1	135	VAL	N	N	117.357	0.300	1
1677	1	136	TRP	H	H	8.675	0.020	1
1678	1	136	TRP	HA	H	4.484	0.020	1
1679	1	136	TRP	HB2	H	3.351	0.020	2
1680	1	136	TRP	HB3	H	3.197	0.020	2
1681	1	136	TRP	HD1	H	7.295	0.020	1
1682	1	136	TRP	HE1	H	10.038	0.020	1
1683	1	136	TRP	HE3	H	7.249	0.020	1
1684	1	136	TRP	HZ2	H	7.131	0.020	1
1685	1	136	TRP	HZ3	H	7.177	0.020	1
1686	1	136	TRP	HH2	H	7.068	0.020	1
1687	1	136	TRP	C	C	175.910	0.300	1
1688	1	136	TRP	CA	C	57.106	0.300	1
1689	1	136	TRP	CB	C	28.510	0.300	1
1690	1	136	TRP	CD1	C	127.904	0.300	1
1691	1	136	TRP	CE3	C	120.241	0.300	1
1692	1	136	TRP	CZ2	C	115.292	0.300	1
1693	1	136	TRP	CZ3	C	122.235	0.300	1
1694	1	136	TRP	CH2	C	124.950	0.300	1
1695	1	136	TRP	N	N	125.715	0.300	1
1696	1	136	TRP	NE1	N	131.537	0.300	1
1697	1	137	GLU	H	H	8.490	0.020	1
1698	1	137	GLU	HA	H	4.204	0.020	1
1699	1	137	GLU	HB2	H	2.235	0.020	1
1700	1	137	GLU	HB3	H	2.235	0.020	1
1701	1	137	GLU	HG2	H	2.558	0.020	2
1702	1	137	GLU	HG3	H	2.203	0.020	2
1703	1	137	GLU	C	C	175.840	0.300	1
1704	1	137	GLU	CA	C	59.094	0.300	1
1705	1	137	GLU	CB	C	30.745	0.300	1
1706	1	137	GLU	CG	C	37.339	0.300	1
1707	1	137	GLU	N	N	124.761	0.300	1
1708	1	138	LYS	H	H	8.362	0.020	1
1709	1	138	LYS	HA	H	4.963	0.020	1
1710	1	138	LYS	HB2	H	1.720	0.020	2
1711	1	138	LYS	HB3	H	1.616	0.020	2
1712	1	138	LYS	HG2	H	1.348	0.020	2
1713	1	138	LYS	HG3	H	1.472	0.020	2
1714	1	138	LYS	HE2	H	2.962	0.020	1
1715	1	138	LYS	HE3	H	2.962	0.020	1
1716	1	138	LYS	C	C	177.520	0.300	1
1717	1	138	LYS	CA	C	54.888	0.300	1
1718	1	138	LYS	CB	C	37.223	0.300	1
1719	1	138	LYS	CG	C	25.649	0.300	1
1720	1	138	LYS	CE	C	42.368	0.300	1
1721	1	138	LYS	N	N	115.306	0.300	1
1722	1	139	ARG	H	H	8.633	0.020	1
1723	1	139	ARG	HA	H	5.113	0.020	1
1724	1	139	ARG	HB2	H	1.450	0.020	2
1725	1	139	ARG	HB3	H	1.695	0.020	2
1726	1	139	ARG	HD2	H	3.198	0.020	2
1727	1	139	ARG	HD3	H	2.637	0.020	2
1728	1	139	ARG	C	C	175.220	0.300	1
1729	1	139	ARG	CA	C	53.848	0.300	1
1730	1	139	ARG	CB	C	31.634	0.300	1
1731	1	139	ARG	CG	C	25.248	0.300	1
1732	1	139	ARG	CD	C	43.589	0.300	1
1733	1	139	ARG	N	N	122.002	0.300	1
1734	1	140	LYS	H	H	8.486	0.020	1
1735	1	140	LYS	HA	H	4.924	0.020	1
1736	1	140	LYS	HB2	H	1.598	0.020	2
1737	1	140	LYS	HB3	H	1.457	0.020	2
1738	1	140	LYS	HG2	H	1.082	0.020	2
1739	1	140	LYS	HG3	H	1.137	0.020	2
1740	1	140	LYS	HD2	H	1.509	0.020	1
1741	1	140	LYS	HD3	H	1.509	0.020	1
1742	1	140	LYS	HE2	H	2.705	0.020	2
1743	1	140	LYS	HE3	H	2.802	0.020	2
1744	1	140	LYS	C	C	174.760	0.300	1
1745	1	140	LYS	CA	C	55.637	0.300	1
1746	1	140	LYS	CB	C	34.637	0.300	1
1747	1	140	LYS	CG	C	24.185	0.300	1
1748	1	140	LYS	CD	C	28.985	0.300	1
1749	1	140	LYS	CE	C	41.508	0.300	1
1750	1	140	LYS	N	N	125.363	0.300	1
1751	1	141	ILE	H	H	8.920	0.020	1
1752	1	141	ILE	HA	H	5.229	0.020	1
1753	1	141	ILE	HB	H	1.803	0.020	1
1754	1	141	ILE	HG12	H	1.256	0.020	2
1755	1	141	ILE	HG13	H	1.304	0.020	2
1756	1	141	ILE	HG21	H	0.716	0.020	1
1757	1	141	ILE	HG22	H	0.716	0.020	1
1758	1	141	ILE	HG23	H	0.716	0.020	1
1759	1	141	ILE	HD11	H	0.621	0.020	1
1760	1	141	ILE	HD12	H	0.621	0.020	1
1761	1	141	ILE	HD13	H	0.621	0.020	1
1762	1	141	ILE	C	C	173.910	0.300	1
1763	1	141	ILE	CA	C	58.011	0.300	1
1764	1	141	ILE	CB	C	39.216	0.300	1
1765	1	141	ILE	CG1	C	27.004	0.300	1
1766	1	141	ILE	CG2	C	18.489	0.300	1
1767	1	141	ILE	CD1	C	12.567	0.300	1
1768	1	141	ILE	N	N	120.909	0.300	1
1769	1	142	PHE	H	H	9.409	0.020	1
1770	1	142	PHE	HA	H	4.922	0.020	1
1771	1	142	PHE	HB2	H	2.920	0.020	2
1772	1	142	PHE	HB3	H	2.984	0.020	2
1773	1	142	PHE	HD1	H	6.998	0.020	1
1774	1	142	PHE	HD2	H	6.998	0.020	1
1775	1	142	PHE	HE1	H	7.135	0.020	1
1776	1	142	PHE	HE2	H	7.135	0.020	1
1777	1	142	PHE	C	C	174.680	0.300	1
1778	1	142	PHE	CA	C	55.945	0.300	1
1779	1	142	PHE	CB	C	39.502	0.300	1
1780	1	142	PHE	CD1	C	132.875	0.300	1
1781	1	142	PHE	CD2	C	132.875	0.300	1
1782	1	142	PHE	CE1	C	133.619	0.300	1
1783	1	142	PHE	CE2	C	133.619	0.300	1
1784	1	142	PHE	N	N	126.822	0.300	1
1785	1	143	VAL	H	H	9.144	0.020	1
1786	1	143	VAL	HA	H	4.933	0.020	1
1787	1	143	VAL	HB	H	1.914	0.020	1
1788	1	143	VAL	HG11	H	0.838	0.020	2
1789	1	143	VAL	HG12	H	0.838	0.020	2
1790	1	143	VAL	HG13	H	0.838	0.020	2
1791	1	143	VAL	HG21	H	0.708	0.020	2
1792	1	143	VAL	HG22	H	0.708	0.020	2
1793	1	143	VAL	HG23	H	0.708	0.020	2
1794	1	143	VAL	C	C	174.780	0.300	1
1795	1	143	VAL	CA	C	61.405	0.300	1
1796	1	143	VAL	CB	C	33.646	0.300	1
1797	1	143	VAL	CG1	C	21.850	0.300	1
1798	1	143	VAL	CG2	C	21.621	0.300	1
1799	1	143	VAL	N	N	123.851	0.300	1
1800	1	144	ALA	H	H	9.118	0.020	1
1801	1	144	ALA	HA	H	5.294	0.020	1
1802	1	144	ALA	HB1	H	1.064	0.020	1
1803	1	144	ALA	HB2	H	1.064	0.020	1
1804	1	144	ALA	HB3	H	1.064	0.020	1
1805	1	144	ALA	C	C	175.610	0.300	1
1806	1	144	ALA	CA	C	49.900	0.300	1
1807	1	144	ALA	CB	C	22.300	0.300	1
1808	1	144	ALA	N	N	131.119	0.300	1
1809	1	145	THR	H	H	8.679	0.020	1
1810	1	145	THR	HA	H	4.938	0.020	1
1811	1	145	THR	HB	H	4.059	0.020	1
1812	1	145	THR	HG21	H	1.417	0.020	1
1813	1	145	THR	HG22	H	1.417	0.020	1
1814	1	145	THR	HG23	H	1.417	0.020	1
1815	1	145	THR	C	C	174.760	0.300	1
1816	1	145	THR	CA	C	62.558	0.300	1
1817	1	145	THR	CB	C	70.446	0.300	1
1818	1	145	THR	CG2	C	22.304	0.300	1
1819	1	145	THR	N	N	118.944	0.300	1
1820	1	146	GLU	H	H	9.219	0.020	1
1821	1	146	GLU	HA	H	4.138	0.020	1
1822	1	146	GLU	HB2	H	1.871	0.020	1
1823	1	146	GLU	HG2	H	2.020	0.020	2
1824	1	146	GLU	HG3	H	2.160	0.020	2
1825	1	146	GLU	C	C	175.630	0.300	1
1826	1	146	GLU	CA	C	57.674	0.300	1
1827	1	146	GLU	CB	C	30.532	0.300	1
1828	1	146	GLU	CG	C	36.026	0.300	1
1829	1	146	GLU	N	N	128.177	0.300	1
1830	1	147	VAL	H	H	8.188	0.020	1
1831	1	147	VAL	HA	H	4.238	0.020	1
1832	1	147	VAL	HB	H	1.853	0.020	1
1833	1	147	VAL	HG11	H	0.903	0.020	2
1834	1	147	VAL	HG12	H	0.903	0.020	2
1835	1	147	VAL	HG13	H	0.903	0.020	2
1836	1	147	VAL	HG21	H	0.774	0.020	2
1837	1	147	VAL	HG22	H	0.774	0.020	2
1838	1	147	VAL	HG23	H	0.774	0.020	2
1839	1	147	VAL	C	C	174.650	0.300	1
1840	1	147	VAL	CA	C	61.153	0.300	1
1841	1	147	VAL	CB	C	33.945	0.300	1
1842	1	147	VAL	CG1	C	21.766	0.300	1
1843	1	147	VAL	CG2	C	21.158	0.300	1
1844	1	147	VAL	N	N	124.611	0.300	1
1845	1	148	LYS	H	H	8.059	0.020	1
1846	1	148	LYS	HA	H	4.156	0.020	1
1847	1	148	LYS	HB2	H	1.662	0.020	2
1848	1	148	LYS	HB3	H	1.797	0.020	2
1849	1	148	LYS	HG2	H	1.365	0.020	1
1850	1	148	LYS	HG3	H	1.365	0.020	1
1851	1	148	LYS	HD2	H	1.635	0.020	1
1852	1	148	LYS	HD3	H	1.635	0.020	1
1853	1	148	LYS	HE2	H	2.948	0.020	1
1854	1	148	LYS	HE3	H	2.948	0.020	1
1855	1	148	LYS	C	C	177.180	0.300	1
1856	1	148	LYS	CA	C	57.708	0.300	1
1857	1	148	LYS	CB	C	33.941	0.300	1
1858	1	148	LYS	CG	C	25.242	0.300	1
1859	1	148	LYS	CD	C	29.200	0.300	1
1860	1	148	LYS	CE	C	42.520	0.300	1
1861	1	148	LYS	N	N	130.248	0.300	1
1862	2	1	JPT	H7	H	5.130	0.020	1
1863	2	1	JPT	H12	H	7.130	0.020	1
1864	2	1	JPT	H13	H	6.830	0.020	1
1865	2	1	JPT	H61	H	4.440	0.020	1
1866	2	1	JPT	H62	H	4.440	0.020	1
1867	2	1	JPT	H2	H	6.510	0.020	1

Protein Blocks Logo

Calculated from 20 models in PDB: 6R1V, Strand ID: A Detail

Release date

2019-10-21

Citation

Targeting Bacterial Sortase A with Covalent Inhibitors: 27 New Starting Points for Structure-Based Hit-to-Lead Optimization
Jaudzems, K., Kurbatska, V., Je Kabsons, A., Bobrovs, R., Rudevica, Z., Leonchiks, A.
ACS Infect. Dis. (2020), 6, 186-194, PubMed 31724850 , DOI 10.1021/acsinfecdis.9b00265 , Abstract

Related entities 1. Sortase A (E.C.3.4.22.70), entity 1, : 1 : 1 : 7 : 27 entities Detail

Experiments performed 9 experiments Detail

1 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 6.0 (±0.1), Details 1.6 mM [U-13C; U-15N] Sortase A protein, 3.2 mM 3-hydroxy-6-(hydroxymethyl)-2-(thiophen-3-ylmethyl)-4H-pyran-4-one, 20 mM sodium acetate, 50 mM sodium chloride, 10 mM calcium chloride, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	Sortase A protein	[U-13C; U-15N]	1.6 (±0.2) mM
2	3-hydroxy-6-(hydroxymethyl)-2-(thiophen-3-ylmethyl)-4H-pyran-4-one	natural abundance	3.2 (±0.2) mM
3	sodium acetate	natural abundance	20 (±2.0) mM
4	sodium chloride	natural abundance	50 (±5.0) mM
5	calcium chloride	natural abundance	10 (±1.0) mM

2 3D 1H-13C NOESY aliphatic

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Sortase A protein	[U-13C; U-15N]	1.6 (±0.2) mM
2	3-hydroxy-6-(hydroxymethyl)-2-(thiophen-3-ylmethyl)-4H-pyran-4-one	natural abundance	3.2 (±0.2) mM
3	sodium acetate	natural abundance	20 (±2.0) mM
4	sodium chloride	natural abundance	50 (±5.0) mM
5	calcium chloride	natural abundance	10 (±1.0) mM

3 3D 1H-13C NOESY aromatic

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Sortase A protein	[U-13C; U-15N]	1.6 (±0.2) mM
2	3-hydroxy-6-(hydroxymethyl)-2-(thiophen-3-ylmethyl)-4H-pyran-4-one	natural abundance	3.2 (±0.2) mM
3	sodium acetate	natural abundance	20 (±2.0) mM
4	sodium chloride	natural abundance	50 (±5.0) mM
5	calcium chloride	natural abundance	10 (±1.0) mM

4 3D (F1)-15N,13C-filtered 1H-13C NOESY aliphatic

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Sortase A protein	[U-13C; U-15N]	1.6 (±0.2) mM
2	3-hydroxy-6-(hydroxymethyl)-2-(thiophen-3-ylmethyl)-4H-pyran-4-one	natural abundance	3.2 (±0.2) mM
3	sodium acetate	natural abundance	20 (±2.0) mM
4	sodium chloride	natural abundance	50 (±5.0) mM
5	calcium chloride	natural abundance	10 (±1.0) mM

5 2D (F1,F2)-13C,15N-filtered NOESY

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Sortase A protein	[U-13C; U-15N]	1.6 (±0.2) mM
2	3-hydroxy-6-(hydroxymethyl)-2-(thiophen-3-ylmethyl)-4H-pyran-4-one	natural abundance	3.2 (±0.2) mM
3	sodium acetate	natural abundance	20 (±2.0) mM
4	sodium chloride	natural abundance	50 (±5.0) mM
5	calcium chloride	natural abundance	10 (±1.0) mM

6 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Sortase A protein	[U-13C; U-15N]	1.6 (±0.2) mM
2	3-hydroxy-6-(hydroxymethyl)-2-(thiophen-3-ylmethyl)-4H-pyran-4-one	natural abundance	3.2 (±0.2) mM
3	sodium acetate	natural abundance	20 (±2.0) mM
4	sodium chloride	natural abundance	50 (±5.0) mM
5	calcium chloride	natural abundance	10 (±1.0) mM

7 2D (F1,F2)-13C,15N-filtered TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Sortase A protein	[U-13C; U-15N]	1.6 (±0.2) mM
2	3-hydroxy-6-(hydroxymethyl)-2-(thiophen-3-ylmethyl)-4H-pyran-4-one	natural abundance	3.2 (±0.2) mM
3	sodium acetate	natural abundance	20 (±2.0) mM
4	sodium chloride	natural abundance	50 (±5.0) mM
5	calcium chloride	natural abundance	10 (±1.0) mM

8 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Sortase A protein	[U-13C; U-15N]	1.6 (±0.2) mM
2	3-hydroxy-6-(hydroxymethyl)-2-(thiophen-3-ylmethyl)-4H-pyran-4-one	natural abundance	3.2 (±0.2) mM
3	sodium acetate	natural abundance	20 (±2.0) mM
4	sodium chloride	natural abundance	50 (±5.0) mM
5	calcium chloride	natural abundance	10 (±1.0) mM

9 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Sortase A protein	[U-13C; U-15N]	1.6 (±0.2) mM
2	3-hydroxy-6-(hydroxymethyl)-2-(thiophen-3-ylmethyl)-4H-pyran-4-one	natural abundance	3.2 (±0.2) mM
3	sodium acetate	natural abundance	20 (±2.0) mM
4	sodium chloride	natural abundance	50 (±5.0) mM
5	calcium chloride	natural abundance	10 (±1.0) mM

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34379_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

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

None

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
2	1	JPT	6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one	Assigned chemical shifts

Content subtype: bmr34379_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1867		100.0 (chain: 1, length: 148), 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: 148, Sequence coverage: 100.0%
  - Entity_assembly_ID: 2, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 1055
  - ¹³C chemical shifts: 663
  - ¹⁵N chemical shifts: 149
- Completeness of assignments
  - Entity_assemble_ID: 1
  - Entity_assemble_ID: 2
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	932	897	96.2
¹³C chemical shifts	682	663	97.2
¹⁵N chemical shifts	159	149	93.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	295	291	98.6
¹³C chemical shifts	296	283	95.6
¹⁵N chemical shifts	139	135	97.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	637	606	95.1
¹³C chemical shifts	386	380	98.4
¹⁵N chemical shifts	20	14	70.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	76	76	100.0
¹³C chemical shifts	76	76	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	57	55	96.5
¹³C chemical shifts	56	54	96.4
¹⁵N chemical shifts	1	1	100.0

Comp_index_ID	Comp_ID
1	JPT

Keywords Covalent complex, HYDROLASE, Inhibitor, Prodrug

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BMRB: 34379

Related entities 1. Sortase A (E.C.3.4.22.70), entity 1, : 1 : 1 : 7 : 27 entities Detail

Experiments performed 9 experiments Detail

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Chemical shift validation 4 contents Detail