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BMRB: 34720

Solution structure of thanatin-like derivative 4 in complex with E.coli LptA mutant Q62L

Authors

Assembly

Lipopolysaccharide export system protein LptA, Thanatin-like derivative

Entity

1. Lipopolysaccharide export system protein LptA, Thanatin-like derivative, entity 1 (polymer, Thiol state: not present), 118 monomers, 12841.22 Da Detail

VTGDTDQPIH IESDQQSLDM QGNVVTFTGN VIVTLGTIKI NADKVVVTRP GGEQGKEVID GYGKPATFYQ MQDNGKPVEG HASQMHYELA KDFVVLTGNA YLQQVDSNIK GDKITYLV

2. Lipopolysaccharide export system protein LptA, Thanatin-like derivative, entity 2 (polymer), 16 monomers, 1844.168 Da Detail

XXITYXNRXT XKCXRY

Total weight

14685.388 Da

Max. entity weight

12841.22 Da

Source organism

Escherichia coli K-12 , Podisus maculiventris

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 866, ¹³C: 467, ¹⁵N: 117 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err
1	1	1	VAL	HA	H	4.244	0.020
2	1	1	VAL	HB	H	2.126	0.020
3	1	1	VAL	HG11	H	0.929	0.020
4	1	1	VAL	HG12	H	0.929	0.020
5	1	1	VAL	HG13	H	0.929	0.020
6	1	1	VAL	HG21	H	0.929	0.020
7	1	1	VAL	HG22	H	0.929	0.020
8	1	1	VAL	HG23	H	0.929	0.020
9	1	1	VAL	CA	C	62.448	0.300
10	1	1	VAL	CB	C	32.795	0.300
11	1	1	VAL	CG1	C	20.131	0.300
12	1	1	VAL	CG2	C	21.144	0.300
13	1	2	THR	H	H	8.298	0.020
14	1	2	THR	HA	H	4.346	0.020
15	1	2	THR	HB	H	4.184	0.020
16	1	2	THR	HG21	H	1.163	0.020
17	1	2	THR	HG22	H	1.163	0.020
18	1	2	THR	HG23	H	1.163	0.020
19	1	2	THR	C	C	174.950	0.300
20	1	2	THR	CA	C	62.038	0.300
21	1	2	THR	CB	C	69.771	0.300
22	1	2	THR	CG2	C	21.513	0.300
23	1	2	THR	N	N	117.068	0.300
24	1	3	GLY	H	H	8.415	0.020
25	1	3	GLY	HA2	H	3.928	0.020
26	1	3	GLY	HA3	H	3.928	0.020
27	1	3	GLY	C	C	173.916	0.300
28	1	3	GLY	CA	C	45.082	0.300
29	1	3	GLY	N	N	111.472	0.300
30	1	4	ASP	H	H	8.286	0.020
31	1	4	ASP	HA	H	4.632	0.020
32	1	4	ASP	HB2	H	2.581	0.020
33	1	4	ASP	HB3	H	2.674	0.020
34	1	4	ASP	C	C	176.673	0.300
35	1	4	ASP	CA	C	54.530	0.300
36	1	4	ASP	CB	C	41.239	0.300
37	1	4	ASP	N	N	120.679	0.300
38	1	5	THR	H	H	8.129	0.020
39	1	5	THR	HA	H	4.317	0.020
40	1	5	THR	HB	H	4.272	0.020
41	1	5	THR	HG21	H	1.166	0.020
42	1	5	THR	HG22	H	1.166	0.020
43	1	5	THR	HG23	H	1.166	0.020
44	1	5	THR	C	C	174.325	0.300
45	1	5	THR	CA	C	61.814	0.300
46	1	5	THR	CB	C	69.663	0.300
47	1	5	THR	CG2	C	21.533	0.300
48	1	5	THR	N	N	113.267	0.300
49	1	6	ASP	H	H	8.280	0.020
50	1	6	ASP	HA	H	4.596	0.020
51	1	6	ASP	HB2	H	2.565	0.020
52	1	6	ASP	HB3	H	2.565	0.020
53	1	6	ASP	C	C	175.607	0.300
54	1	6	ASP	CA	C	54.188	0.300
55	1	6	ASP	CB	C	41.311	0.300
56	1	6	ASP	N	N	122.811	0.300
57	1	7	GLN	H	H	8.174	0.020
58	1	7	GLN	HA	H	4.544	0.020
59	1	7	GLN	HB2	H	1.919	0.020
60	1	7	GLN	HB3	H	2.055	0.020
61	1	7	GLN	HG2	H	2.334	0.020
62	1	7	GLN	HG3	H	2.334	0.020
63	1	7	GLN	HE21	H	7.638	0.020
64	1	7	GLN	HE22	H	6.953	0.020
65	1	7	GLN	CA	C	53.447	0.300
66	1	7	GLN	CB	C	29.303	0.300
67	1	7	GLN	CG	C	33.566	0.300
68	1	7	GLN	N	N	121.536	0.300
69	1	7	GLN	NE2	N	113.600	0.300
70	1	8	PRO	HA	H	4.477	0.020
71	1	8	PRO	HB2	H	1.835	0.020
72	1	8	PRO	HB3	H	2.071	0.020
73	1	8	PRO	HD2	H	3.769	0.020
74	1	8	PRO	HD3	H	3.769	0.020
75	1	8	PRO	CA	C	62.583	0.300
76	1	8	PRO	CB	C	32.603	0.300
77	1	8	PRO	CG	C	27.071	0.300
78	1	8	PRO	CD	C	50.835	0.300
79	1	9	ILE	H	H	8.345	0.020
80	1	9	ILE	HA	H	4.316	0.020
81	1	9	ILE	HB	H	1.747	0.020
82	1	9	ILE	HG12	H	0.887	0.020
83	1	9	ILE	HG21	H	0.727	0.020
84	1	9	ILE	HG22	H	0.727	0.020
85	1	9	ILE	HG23	H	0.727	0.020
86	1	9	ILE	HD11	H	0.690	0.020
87	1	9	ILE	HD12	H	0.690	0.020
88	1	9	ILE	HD13	H	0.690	0.020
89	1	9	ILE	C	C	174.239	0.300
90	1	9	ILE	CA	C	61.587	0.300
91	1	9	ILE	CB	C	39.479	0.300
92	1	9	ILE	CG1	C	27.638	0.300
93	1	9	ILE	CG2	C	17.556	0.300
94	1	9	ILE	CD1	C	13.746	0.300
95	1	9	ILE	N	N	120.647	0.300
96	1	10	HIS	H	H	8.669	0.020
97	1	10	HIS	HA	H	5.458	0.020
98	1	10	HIS	HB2	H	2.880	0.020
99	1	10	HIS	HB3	H	3.096	0.020
100	1	10	HIS	HD2	H	6.926	0.020
101	1	10	HIS	HE1	H	7.552	0.020
102	1	10	HIS	C	C	174.336	0.300
103	1	10	HIS	CA	C	55.568	0.300
104	1	10	HIS	CB	C	33.525	0.300
105	1	10	HIS	CD2	C	118.757	0.300
106	1	10	HIS	CE1	C	137.913	0.300
107	1	10	HIS	N	N	129.438	0.300
108	1	11	ILE	H	H	8.725	0.020
109	1	11	ILE	HA	H	4.889	0.020
110	1	11	ILE	HB	H	1.056	0.020
111	1	11	ILE	HG12	H	0.743	0.020
112	1	11	ILE	HG13	H	1.347	0.020
113	1	11	ILE	HG21	H	-0.088	0.020
114	1	11	ILE	HG22	H	-0.088	0.020
115	1	11	ILE	HG23	H	-0.088	0.020
116	1	11	ILE	HD11	H	0.269	0.020
117	1	11	ILE	HD12	H	0.269	0.020
118	1	11	ILE	HD13	H	0.269	0.020
119	1	11	ILE	C	C	174.014	0.300
120	1	11	ILE	CA	C	60.276	0.300
121	1	11	ILE	CB	C	41.497	0.300
122	1	11	ILE	CG1	C	28.712	0.300
123	1	11	ILE	CG2	C	16.852	0.300
124	1	11	ILE	CD1	C	14.363	0.300
125	1	11	ILE	N	N	125.966	0.300
126	1	12	GLU	H	H	8.521	0.020
127	1	12	GLU	HA	H	5.332	0.020
128	1	12	GLU	HB2	H	1.684	0.020
129	1	12	GLU	HB3	H	1.948	0.020
130	1	12	GLU	HG2	H	2.138	0.020
131	1	12	GLU	HG3	H	2.138	0.020
132	1	12	GLU	C	C	174.961	0.300
133	1	12	GLU	CA	C	53.782	0.300
134	1	12	GLU	CB	C	33.979	0.300
135	1	12	GLU	CG	C	36.177	0.300
136	1	12	GLU	N	N	127.785	0.300
137	1	13	SER	H	H	7.936	0.020
138	1	13	SER	HA	H	4.861	0.020
139	1	13	SER	HB2	H	3.979	0.020
140	1	13	SER	HB3	H	4.355	0.020
141	1	13	SER	HG	H	5.040	0.020
142	1	13	SER	C	C	172.963	0.300
143	1	13	SER	CA	C	58.038	0.300
144	1	13	SER	CB	C	67.684	0.300
145	1	13	SER	N	N	115.950	0.300
146	1	14	ASP	H	H	8.902	0.020
147	1	14	ASP	HA	H	4.724	0.020
148	1	14	ASP	HB2	H	2.874	0.020
149	1	14	ASP	HB3	H	3.034	0.020
150	1	14	ASP	C	C	176.339	0.300
151	1	14	ASP	CA	C	57.879	0.300
152	1	14	ASP	CB	C	41.352	0.300
153	1	14	ASP	N	N	121.729	0.300
154	1	15	GLN	H	H	8.555	0.020
155	1	15	GLN	HA	H	4.829	0.020
156	1	15	GLN	HB2	H	2.018	0.020
157	1	15	GLN	HB3	H	2.018	0.020
158	1	15	GLN	HG2	H	2.262	0.020
159	1	15	GLN	HG3	H	2.321	0.020
160	1	15	GLN	C	C	175.553	0.300
161	1	15	GLN	CA	C	55.047	0.300
162	1	15	GLN	CB	C	32.421	0.300
163	1	15	GLN	N	N	114.973	0.300
164	1	16	GLN	H	H	8.668	0.020
165	1	16	GLN	HA	H	5.010	0.020
166	1	16	GLN	HB2	H	1.492	0.020
167	1	16	GLN	HB3	H	1.784	0.020
168	1	16	GLN	HG2	H	1.814	0.020
169	1	16	GLN	HG3	H	2.066	0.020
170	1	16	GLN	C	C	173.776	0.300
171	1	16	GLN	CA	C	54.793	0.300
172	1	16	GLN	CB	C	31.345	0.300
173	1	16	GLN	CG	C	33.039	0.300
174	1	16	GLN	N	N	124.178	0.300
175	1	17	SER	H	H	8.434	0.020
176	1	17	SER	HA	H	4.439	0.020
177	1	17	SER	HB2	H	3.606	0.020
178	1	17	SER	HB3	H	3.606	0.020
179	1	17	SER	C	C	172.656	0.300
180	1	17	SER	CA	C	57.531	0.300
181	1	17	SER	CB	C	64.582	0.300
182	1	17	SER	N	N	117.177	0.300
183	1	18	LEU	H	H	8.584	0.020
184	1	18	LEU	HA	H	4.519	0.020
185	1	18	LEU	HB2	H	1.459	0.020
186	1	18	LEU	HB3	H	1.596	0.020
187	1	18	LEU	HG	H	1.474	0.020
188	1	18	LEU	HD11	H	0.788	0.020
189	1	18	LEU	HD12	H	0.788	0.020
190	1	18	LEU	HD13	H	0.788	0.020
191	1	18	LEU	HD21	H	0.788	0.020
192	1	18	LEU	HD22	H	0.788	0.020
193	1	18	LEU	HD23	H	0.788	0.020
194	1	18	LEU	C	C	175.898	0.300
195	1	18	LEU	CA	C	55.065	0.300
196	1	18	LEU	CB	C	44.002	0.300
197	1	18	LEU	CG	C	27.752	0.300
198	1	18	LEU	CD1	C	24.606	0.300
199	1	18	LEU	CD2	C	24.989	0.300
200	1	18	LEU	N	N	126.409	0.300
201	1	19	ASP	H	H	8.264	0.020
202	1	19	ASP	HA	H	4.728	0.020
203	1	19	ASP	HB2	H	2.600	0.020
204	1	19	ASP	HB3	H	2.753	0.020
205	1	19	ASP	CA	C	52.949	0.300
206	1	19	ASP	CB	C	41.389	0.300
207	1	19	ASP	N	N	122.732	0.300
208	1	20	MET	H	H	8.697	0.020
209	1	20	MET	HA	H	4.215	0.020
210	1	20	MET	C	C	177.524	0.300
211	1	20	MET	CA	C	56.649	0.300
212	1	20	MET	CB	C	31.344	0.300
213	1	20	MET	N	N	121.361	0.300
214	1	21	GLN	H	H	8.418	0.020
215	1	21	GLN	HA	H	4.143	0.020
216	1	21	GLN	HB2	H	2.109	0.020
217	1	21	GLN	HB3	H	2.109	0.020
218	1	21	GLN	HG2	H	2.346	0.020
219	1	21	GLN	HG3	H	2.346	0.020
220	1	21	GLN	C	C	176.716	0.300
221	1	21	GLN	CA	C	56.954	0.300
222	1	21	GLN	CB	C	28.494	0.300
223	1	21	GLN	CG	C	34.279	0.300
224	1	21	GLN	N	N	117.563	0.300
225	1	22	GLY	H	H	8.030	0.020
226	1	22	GLY	HA2	H	3.857	0.020
227	1	22	GLY	HA3	H	3.857	0.020
228	1	22	GLY	C	C	173.894	0.300
229	1	22	GLY	CA	C	45.352	0.300
230	1	22	GLY	N	N	107.074	0.300
231	1	23	ASN	H	H	8.196	0.020
232	1	23	ASN	HA	H	4.625	0.020
233	1	23	ASN	HB2	H	2.856	0.020
234	1	23	ASN	HB3	H	3.092	0.020
235	1	23	ASN	HD21	H	7.479	0.020
236	1	23	ASN	HD22	H	6.852	0.020
237	1	23	ASN	C	C	173.765	0.300
238	1	23	ASN	CA	C	54.080	0.300
239	1	23	ASN	CB	C	38.587	0.300
240	1	23	ASN	N	N	117.215	0.300
241	1	23	ASN	ND2	N	112.603	0.300
242	1	24	VAL	H	H	7.653	0.020
243	1	24	VAL	HA	H	4.820	0.020
244	1	24	VAL	HB	H	1.746	0.020
245	1	24	VAL	HG11	H	0.749	0.020
246	1	24	VAL	HG12	H	0.749	0.020
247	1	24	VAL	HG13	H	0.749	0.020
248	1	24	VAL	HG21	H	0.822	0.020
249	1	24	VAL	HG22	H	0.822	0.020
250	1	24	VAL	HG23	H	0.822	0.020
251	1	24	VAL	C	C	174.885	0.300
252	1	24	VAL	CA	C	61.437	0.300
253	1	24	VAL	CB	C	34.880	0.300
254	1	24	VAL	CG1	C	21.279	0.300
255	1	24	VAL	CG2	C	21.395	0.300
256	1	24	VAL	N	N	118.488	0.300
257	1	25	VAL	H	H	8.643	0.020
258	1	25	VAL	HA	H	4.424	0.020
259	1	25	VAL	HB	H	1.586	0.020
260	1	25	VAL	HG11	H	0.212	0.020
261	1	25	VAL	HG12	H	0.212	0.020
262	1	25	VAL	HG13	H	0.212	0.020
263	1	25	VAL	HG21	H	0.360	0.020
264	1	25	VAL	HG22	H	0.360	0.020
265	1	25	VAL	HG23	H	0.360	0.020
266	1	25	VAL	C	C	174.347	0.300
267	1	25	VAL	CA	C	60.285	0.300
268	1	25	VAL	CB	C	33.745	0.300
269	1	25	VAL	CG1	C	22.132	0.300
270	1	25	VAL	CG2	C	20.474	0.300
271	1	25	VAL	N	N	126.451	0.300
272	1	26	THR	H	H	8.132	0.020
273	1	26	THR	HA	H	4.941	0.020
274	1	26	THR	HB	H	3.701	0.020
275	1	26	THR	HG21	H	0.977	0.020
276	1	26	THR	HG22	H	0.977	0.020
277	1	26	THR	HG23	H	0.977	0.020
278	1	26	THR	C	C	172.647	0.300
279	1	26	THR	CA	C	61.733	0.300
280	1	26	THR	CB	C	70.199	0.300
281	1	26	THR	CG2	C	21.363	0.300
282	1	26	THR	N	N	121.274	0.300
283	1	27	PHE	H	H	9.773	0.020
284	1	27	PHE	HA	H	5.075	0.020
285	1	27	PHE	HB2	H	2.739	0.020
286	1	27	PHE	HB3	H	3.102	0.020
287	1	27	PHE	HD1	H	6.972	0.020
288	1	27	PHE	HD2	H	6.972	0.020
289	1	27	PHE	HE1	H	6.490	0.020
290	1	27	PHE	HE2	H	6.490	0.020
291	1	27	PHE	C	C	174.950	0.300
292	1	27	PHE	CA	C	56.649	0.300
293	1	27	PHE	CB	C	41.742	0.300
294	1	27	PHE	CD1	C	132.373	0.300
295	1	27	PHE	CE1	C	128.688	0.300
296	1	27	PHE	CZ	C	129.225	0.300
297	1	27	PHE	N	N	126.656	0.300
298	1	28	THR	H	H	8.369	0.020
299	1	28	THR	HA	H	5.215	0.020
300	1	28	THR	HB	H	4.209	0.020
301	1	28	THR	HG21	H	1.144	0.020
302	1	28	THR	HG22	H	1.144	0.020
303	1	28	THR	HG23	H	1.144	0.020
304	1	28	THR	C	C	174.024	0.300
305	1	28	THR	CA	C	60.405	0.300
306	1	28	THR	CB	C	72.677	0.300
307	1	28	THR	CG2	C	22.394	0.300
308	1	28	THR	N	N	113.040	0.300
309	1	29	GLY	H	H	8.379	0.020
310	1	29	GLY	HA2	H	3.700	0.020
311	1	29	GLY	HA3	H	4.344	0.020
312	1	29	GLY	C	C	173.126	0.300
313	1	29	GLY	CA	C	46.808	0.300
314	1	29	GLY	N	N	110.748	0.300
315	1	30	ASN	H	H	9.664	0.020
316	1	30	ASN	HA	H	4.320	0.020
317	1	30	ASN	HB2	H	2.591	0.020
318	1	30	ASN	HB3	H	2.895	0.020
319	1	30	ASN	HD21	H	7.733	0.020
320	1	30	ASN	HD22	H	6.746	0.020
321	1	30	ASN	C	C	173.830	0.300
322	1	30	ASN	CA	C	53.945	0.300
323	1	30	ASN	CB	C	37.607	0.300
324	1	30	ASN	N	N	125.138	0.300
325	1	30	ASN	ND2	N	112.078	0.300
326	1	31	VAL	H	H	8.628	0.020
327	1	31	VAL	HA	H	4.428	0.020
328	1	31	VAL	HB	H	1.979	0.020
329	1	31	VAL	HG11	H	0.764	0.020
330	1	31	VAL	HG12	H	0.764	0.020
331	1	31	VAL	HG13	H	0.764	0.020
332	1	31	VAL	HG21	H	0.811	0.020
333	1	31	VAL	HG22	H	0.811	0.020
334	1	31	VAL	HG23	H	0.811	0.020
335	1	31	VAL	C	C	177.244	0.300
336	1	31	VAL	CA	C	62.800	0.300
337	1	31	VAL	CB	C	31.852	0.300
338	1	31	VAL	CG1	C	23.233	0.300
339	1	31	VAL	CG2	C	20.890	0.300
340	1	31	VAL	N	N	120.602	0.300
341	1	32	ILE	H	H	9.071	0.020
342	1	32	ILE	HA	H	4.922	0.020
343	1	32	ILE	HB	H	1.690	0.020
344	1	32	ILE	HG12	H	0.948	0.020
345	1	32	ILE	HG13	H	1.442	0.020
346	1	32	ILE	HG21	H	0.772	0.020
347	1	32	ILE	HG22	H	0.772	0.020
348	1	32	ILE	HG23	H	0.772	0.020
349	1	32	ILE	HD11	H	0.770	0.020
350	1	32	ILE	HD12	H	0.770	0.020
351	1	32	ILE	HD13	H	0.770	0.020
352	1	32	ILE	C	C	176.167	0.300
353	1	32	ILE	CA	C	60.835	0.300
354	1	32	ILE	CB	C	40.641	0.300
355	1	32	ILE	CG1	C	26.870	0.300
356	1	32	ILE	CG2	C	17.334	0.300
357	1	32	ILE	CD1	C	13.657	0.300
358	1	32	ILE	N	N	128.032	0.300
359	1	33	VAL	H	H	9.643	0.020
360	1	33	VAL	HA	H	4.827	0.020
361	1	33	VAL	HB	H	2.113	0.020
362	1	33	VAL	HG11	H	0.760	0.020
363	1	33	VAL	HG12	H	0.760	0.020
364	1	33	VAL	HG13	H	0.760	0.020
365	1	33	VAL	HG21	H	0.760	0.020
366	1	33	VAL	HG22	H	0.760	0.020
367	1	33	VAL	HG23	H	0.760	0.020
368	1	33	VAL	C	C	174.713	0.300
369	1	33	VAL	CA	C	60.438	0.300
370	1	33	VAL	CB	C	33.126	0.300
371	1	33	VAL	CG1	C	20.774	0.300
372	1	33	VAL	CG2	C	20.941	0.300
373	1	33	VAL	N	N	130.714	0.300
374	1	34	THR	H	H	9.846	0.020
375	1	34	THR	HA	H	5.064	0.020
376	1	34	THR	HB	H	4.156	0.020
377	1	34	THR	HG21	H	1.160	0.020
378	1	34	THR	HG22	H	1.160	0.020
379	1	34	THR	HG23	H	1.160	0.020
380	1	34	THR	C	C	173.663	0.300
381	1	34	THR	CA	C	61.712	0.300
382	1	34	THR	CB	C	70.236	0.300
383	1	34	THR	CG2	C	22.009	0.300
384	1	34	THR	N	N	122.753	0.300
385	1	35	LEU	H	H	8.825	0.020
386	1	35	LEU	HA	H	4.777	0.020
387	1	35	LEU	HB2	H	1.453	0.020
388	1	35	LEU	HB3	H	1.624	0.020
389	1	35	LEU	HG	H	1.620	0.020
390	1	35	LEU	HD11	H	0.654	0.020
391	1	35	LEU	HD12	H	0.654	0.020
392	1	35	LEU	HD13	H	0.654	0.020
393	1	35	LEU	HD21	H	0.709	0.020
394	1	35	LEU	HD22	H	0.709	0.020
395	1	35	LEU	HD23	H	0.709	0.020
396	1	35	LEU	C	C	176.221	0.300
397	1	35	LEU	CA	C	53.843	0.300
398	1	35	LEU	CB	C	42.694	0.300
399	1	35	LEU	CG	C	26.380	0.300
400	1	35	LEU	N	N	128.346	0.300
401	1	36	GLY	H	H	9.081	0.020
402	1	36	GLY	HA2	H	3.646	0.020
403	1	36	GLY	HA3	H	4.120	0.020
404	1	36	GLY	C	C	175.524	0.300
405	1	36	GLY	CA	C	47.632	0.300
406	1	36	GLY	N	N	114.651	0.300
407	1	37	THR	H	H	8.562	0.020
408	1	37	THR	HA	H	4.288	0.020
409	1	37	THR	HB	H	4.716	0.020
410	1	37	THR	HG21	H	1.258	0.020
411	1	37	THR	HG22	H	1.258	0.020
412	1	37	THR	HG23	H	1.258	0.020
413	1	37	THR	C	C	174.357	0.300
414	1	37	THR	CA	C	61.937	0.300
415	1	37	THR	CB	C	69.096	0.300
416	1	37	THR	CG2	C	22.206	0.300
417	1	37	THR	N	N	118.455	0.300
418	1	38	ILE	H	H	8.156	0.020
419	1	38	ILE	HA	H	4.775	0.020
420	1	38	ILE	HB	H	2.011	0.020
421	1	38	ILE	HG12	H	0.808	0.020
422	1	38	ILE	HG13	H	1.784	0.020
423	1	38	ILE	HG21	H	0.595	0.020
424	1	38	ILE	HG22	H	0.595	0.020
425	1	38	ILE	HG23	H	0.595	0.020
426	1	38	ILE	HD11	H	0.894	0.020
427	1	38	ILE	HD12	H	0.894	0.020
428	1	38	ILE	HD13	H	0.894	0.020
429	1	38	ILE	C	C	174.916	0.300
430	1	38	ILE	CA	C	60.707	0.300
431	1	38	ILE	CB	C	39.725	0.300
432	1	38	ILE	CG1	C	28.607	0.300
433	1	38	ILE	CG2	C	17.575	0.300
434	1	38	ILE	CD1	C	14.265	0.300
435	1	38	ILE	N	N	123.953	0.300
436	1	39	LYS	H	H	9.056	0.020
437	1	39	LYS	HA	H	5.449	0.020
438	1	39	LYS	HB2	H	1.578	0.020
439	1	39	LYS	HB3	H	1.578	0.020
440	1	39	LYS	HG2	H	1.314	0.020
441	1	39	LYS	HG3	H	1.264	0.020
442	1	39	LYS	HD2	H	1.446	0.020
443	1	39	LYS	HD3	H	1.446	0.020
444	1	39	LYS	HE2	H	2.738	0.020
445	1	39	LYS	HE3	H	2.738	0.020
446	1	39	LYS	C	C	176.169	0.300
447	1	39	LYS	CA	C	54.577	0.300
448	1	39	LYS	CB	C	36.259	0.300
449	1	39	LYS	CG	C	24.509	0.300
450	1	39	LYS	CD	C	29.212	0.300
451	1	39	LYS	CE	C	41.217	0.300
452	1	39	LYS	N	N	126.822	0.300
453	1	40	ILE	H	H	9.337	0.020
454	1	40	ILE	HA	H	5.109	0.020
455	1	40	ILE	HB	H	1.461	0.020
456	1	40	ILE	HG12	H	1.204	0.020
457	1	40	ILE	HG13	H	1.573	0.020
458	1	40	ILE	HG21	H	0.830	0.020
459	1	40	ILE	HG22	H	0.830	0.020
460	1	40	ILE	HG23	H	0.830	0.020
461	1	40	ILE	HD11	H	0.780	0.020
462	1	40	ILE	HD12	H	0.780	0.020
463	1	40	ILE	HD13	H	0.780	0.020
464	1	40	ILE	C	C	174.045	0.300
465	1	40	ILE	CA	C	59.402	0.300
466	1	40	ILE	CB	C	43.052	0.300
467	1	40	ILE	CG1	C	28.156	0.300
468	1	40	ILE	CG2	C	15.711	0.300
469	1	40	ILE	CD1	C	13.432	0.300
470	1	40	ILE	N	N	126.463	0.300
471	1	41	ASN	H	H	8.548	0.020
472	1	41	ASN	HA	H	5.842	0.020
473	1	41	ASN	HB2	H	2.699	0.020
474	1	41	ASN	HB3	H	2.893	0.020
475	1	41	ASN	HD21	H	7.182	0.020
476	1	41	ASN	HD22	H	6.673	0.020
477	1	41	ASN	C	C	173.415	0.300
478	1	41	ASN	CA	C	51.554	0.300
479	1	41	ASN	CB	C	40.664	0.300
480	1	41	ASN	N	N	125.679	0.300
481	1	41	ASN	ND2	N	110.965	0.300
482	1	42	ALA	H	H	8.697	0.020
483	1	42	ALA	HA	H	4.842	0.020
484	1	42	ALA	HB1	H	1.312	0.020
485	1	42	ALA	HB2	H	1.312	0.020
486	1	42	ALA	HB3	H	1.312	0.020
487	1	42	ALA	C	C	174.640	0.300
488	1	42	ALA	CA	C	51.300	0.300
489	1	42	ALA	CB	C	22.082	0.300
490	1	42	ALA	N	N	123.228	0.300
491	1	43	ASP	H	H	8.430	0.020
492	1	43	ASP	HA	H	4.925	0.020
493	1	43	ASP	HB2	H	2.801	0.020
494	1	43	ASP	HB3	H	2.863	0.020
495	1	43	ASP	C	C	176.199	0.300
496	1	43	ASP	CA	C	56.989	0.300
497	1	43	ASP	CB	C	42.164	0.300
498	1	43	ASP	N	N	118.922	0.300
499	1	44	LYS	H	H	8.018	0.020
500	1	44	LYS	HA	H	5.343	0.020
501	1	44	LYS	HB2	H	1.782	0.020
502	1	44	LYS	HB3	H	1.782	0.020
503	1	44	LYS	HG2	H	1.406	0.020
504	1	44	LYS	HG3	H	1.406	0.020
505	1	44	LYS	C	C	174.476	0.300
506	1	44	LYS	CA	C	55.029	0.300
507	1	44	LYS	CB	C	35.708	0.300
508	1	44	LYS	CG	C	24.707	0.300
509	1	44	LYS	CD	C	29.231	0.300
510	1	44	LYS	CE	C	41.899	0.300
511	1	44	LYS	N	N	119.117	0.300
512	1	45	VAL	H	H	9.761	0.020
513	1	45	VAL	HA	H	5.504	0.020
514	1	45	VAL	HB	H	1.939	0.020
515	1	45	VAL	HG11	H	0.855	0.020
516	1	45	VAL	HG12	H	0.855	0.020
517	1	45	VAL	HG13	H	0.855	0.020
518	1	45	VAL	HG21	H	0.887	0.020
519	1	45	VAL	HG22	H	0.887	0.020
520	1	45	VAL	HG23	H	0.887	0.020
521	1	45	VAL	C	C	173.259	0.300
522	1	45	VAL	CA	C	60.288	0.300
523	1	45	VAL	CB	C	36.547	0.300
524	1	45	VAL	CG1	C	23.172	0.300
525	1	45	VAL	CG2	C	21.592	0.300
526	1	45	VAL	N	N	127.104	0.300
527	1	46	VAL	H	H	9.759	0.020
528	1	46	VAL	HA	H	4.909	0.020
529	1	46	VAL	HB	H	2.238	0.020
530	1	46	VAL	HG11	H	0.888	0.020
531	1	46	VAL	HG12	H	0.888	0.020
532	1	46	VAL	HG13	H	0.888	0.020
533	1	46	VAL	HG21	H	1.082	0.020
534	1	46	VAL	HG22	H	1.082	0.020
535	1	46	VAL	HG23	H	1.082	0.020
536	1	46	VAL	C	C	176.347	0.300
537	1	46	VAL	CA	C	61.290	0.300
538	1	46	VAL	CB	C	34.469	0.300
539	1	46	VAL	CG1	C	21.271	0.300
540	1	46	VAL	CG2	C	21.314	0.300
541	1	46	VAL	N	N	128.886	0.300
542	1	47	VAL	H	H	9.531	0.020
543	1	47	VAL	HA	H	5.096	0.020
544	1	47	VAL	HB	H	2.126	0.020
545	1	47	VAL	HG11	H	0.841	0.020
546	1	47	VAL	HG12	H	0.841	0.020
547	1	47	VAL	HG13	H	0.841	0.020
548	1	47	VAL	HG21	H	0.915	0.020
549	1	47	VAL	HG22	H	0.915	0.020
550	1	47	VAL	HG23	H	0.915	0.020
551	1	47	VAL	C	C	174.784	0.300
552	1	47	VAL	CA	C	61.237	0.300
553	1	47	VAL	CB	C	32.871	0.300
554	1	47	VAL	CG1	C	20.907	0.300
555	1	47	VAL	CG2	C	21.604	0.300
556	1	47	VAL	N	N	130.023	0.300
557	1	48	THR	H	H	8.934	0.020
558	1	48	THR	HA	H	4.887	0.020
559	1	48	THR	HB	H	4.008	0.020
560	1	48	THR	HG21	H	1.184	0.020
561	1	48	THR	HG22	H	1.184	0.020
562	1	48	THR	HG23	H	1.184	0.020
563	1	48	THR	C	C	174.005	0.300
564	1	48	THR	CA	C	61.399	0.300
565	1	48	THR	CB	C	70.736	0.300
566	1	48	THR	CG2	C	21.720	0.300
567	1	48	THR	N	N	122.202	0.300
568	1	49	ARG	H	H	8.828	0.020
569	1	49	ARG	HA	H	4.726	0.020
570	1	49	ARG	HB2	H	1.744	0.020
571	1	49	ARG	HB3	H	1.883	0.020
572	1	49	ARG	HG2	H	1.557	0.020
573	1	49	ARG	HG3	H	1.557	0.020
574	1	49	ARG	CA	C	53.380	0.300
575	1	49	ARG	CB	C	30.643	0.300
576	1	49	ARG	CD	C	43.570	0.300
577	1	49	ARG	N	N	124.792	0.300
578	1	50	PRO	HA	H	4.334	0.020
579	1	50	PRO	HB2	H	1.912	0.020
580	1	50	PRO	HB3	H	2.172	0.020
581	1	50	PRO	HG2	H	1.832	0.020
582	1	50	PRO	HG3	H	2.043	0.020
583	1	50	PRO	HD2	H	3.538	0.020
584	1	50	PRO	HD3	H	3.710	0.020
585	1	50	PRO	CA	C	63.685	0.300
586	1	50	PRO	CB	C	31.726	0.300
587	1	50	PRO	CG	C	27.501	0.300
588	1	50	PRO	CD	C	50.685	0.300
589	1	51	GLY	HA2	H	3.895	0.020
590	1	51	GLY	HA3	H	3.895	0.020
591	1	51	GLY	C	C	174.778	0.300
592	1	51	GLY	CA	C	45.460	0.300
593	1	52	GLY	H	H	8.266	0.020
594	1	52	GLY	HA2	H	3.732	0.020
595	1	52	GLY	HA3	H	4.011	0.020
596	1	52	GLY	C	C	173.898	0.300
597	1	52	GLY	CA	C	45.460	0.300
598	1	52	GLY	N	N	108.770	0.300
599	1	53	GLU	H	H	7.480	0.020
600	1	53	GLU	HA	H	4.234	0.020
601	1	53	GLU	HB2	H	1.851	0.020
602	1	53	GLU	HB3	H	1.851	0.020
603	1	53	GLU	HG2	H	2.050	0.020
604	1	53	GLU	HG3	H	2.177	0.020
605	1	53	GLU	CA	C	56.116	0.300
606	1	53	GLU	CB	C	30.320	0.300
607	1	53	GLU	N	N	120.212	0.300
608	1	54	GLN	HA	H	4.267	0.020
609	1	54	GLN	HB2	H	1.736	0.020
610	1	54	GLN	HB3	H	1.852	0.020
611	1	54	GLN	C	C	177.223	0.300
612	1	54	GLN	CA	C	56.624	0.300
613	1	54	GLN	CB	C	32.582	0.300
614	1	54	GLN	CG	C	36.176	0.300
615	1	55	GLY	H	H	8.440	0.020
616	1	55	GLY	HA2	H	3.895	0.020
617	1	55	GLY	HA3	H	4.048	0.020
618	1	55	GLY	C	C	173.679	0.300
619	1	55	GLY	CA	C	45.082	0.300
620	1	55	GLY	N	N	109.547	0.300
621	1	56	LYS	H	H	7.622	0.020
622	1	56	LYS	HA	H	4.520	0.020
623	1	56	LYS	HB2	H	1.676	0.020
624	1	56	LYS	HB3	H	1.915	0.020
625	1	56	LYS	HG2	H	1.225	0.020
626	1	56	LYS	HG3	H	1.365	0.020
627	1	56	LYS	C	C	175.305	0.300
628	1	56	LYS	CA	C	54.559	0.300
629	1	56	LYS	CB	C	33.701	0.300
630	1	56	LYS	CG	C	25.090	0.300
631	1	56	LYS	N	N	117.478	0.300
632	1	57	GLU	H	H	8.891	0.020
633	1	57	GLU	HA	H	4.523	0.020
634	1	57	GLU	HB2	H	2.117	0.020
635	1	57	GLU	HB3	H	2.117	0.020
636	1	57	GLU	HG2	H	2.203	0.020
637	1	57	GLU	HG3	H	2.345	0.020
638	1	57	GLU	C	C	175.865	0.300
639	1	57	GLU	CA	C	59.474	0.300
640	1	57	GLU	CB	C	29.889	0.300
641	1	57	GLU	CG	C	38.636	0.300
642	1	57	GLU	N	N	120.042	0.300
643	1	58	VAL	H	H	8.545	0.020
644	1	58	VAL	HA	H	4.564	0.020
645	1	58	VAL	HB	H	1.927	0.020
646	1	58	VAL	HG11	H	0.718	0.020
647	1	58	VAL	HG12	H	0.718	0.020
648	1	58	VAL	HG13	H	0.718	0.020
649	1	58	VAL	HG21	H	0.954	0.020
650	1	58	VAL	HG22	H	0.954	0.020
651	1	58	VAL	HG23	H	0.954	0.020
652	1	58	VAL	C	C	174.361	0.300
653	1	58	VAL	CA	C	61.073	0.300
654	1	58	VAL	CB	C	34.902	0.300
655	1	58	VAL	CG1	C	21.559	0.300
656	1	58	VAL	CG2	C	20.865	0.300
657	1	58	VAL	N	N	120.197	0.300
658	1	59	ILE	H	H	8.661	0.020
659	1	59	ILE	HA	H	4.734	0.020
660	1	59	ILE	HB	H	1.803	0.020
661	1	59	ILE	HG12	H	0.991	0.020
662	1	59	ILE	HG13	H	1.472	0.020
663	1	59	ILE	HG21	H	0.748	0.020
664	1	59	ILE	HG22	H	0.748	0.020
665	1	59	ILE	HG23	H	0.748	0.020
666	1	59	ILE	HD11	H	0.738	0.020
667	1	59	ILE	HD12	H	0.738	0.020
668	1	59	ILE	HD13	H	0.738	0.020
669	1	59	ILE	C	C	174.032	0.300
670	1	59	ILE	CA	C	60.033	0.300
671	1	59	ILE	CB	C	41.031	0.300
672	1	59	ILE	CG1	C	27.831	0.300
673	1	59	ILE	CG2	C	17.244	0.300
674	1	59	ILE	CD1	C	14.030	0.300
675	1	59	ILE	N	N	124.453	0.300
676	1	60	ASP	H	H	9.077	0.020
677	1	60	ASP	HA	H	5.984	0.020
678	1	60	ASP	HB2	H	2.412	0.020
679	1	60	ASP	HB3	H	2.651	0.020
680	1	60	ASP	C	C	174.627	0.300
681	1	60	ASP	CA	C	53.632	0.300
682	1	60	ASP	CB	C	45.207	0.300
683	1	60	ASP	N	N	126.858	0.300
684	1	61	GLY	H	H	9.528	0.020
685	1	61	GLY	HA2	H	2.940	0.020
686	1	61	GLY	HA3	H	5.496	0.020
687	1	61	GLY	C	C	170.756	0.300
688	1	61	GLY	CA	C	43.880	0.300
689	1	61	GLY	N	N	108.026	0.300
690	1	62	TYR	H	H	9.134	0.020
691	1	62	TYR	HA	H	5.556	0.020
692	1	62	TYR	HB2	H	2.903	0.020
693	1	62	TYR	HB3	H	3.346	0.020
694	1	62	TYR	HD1	H	7.148	0.020
695	1	62	TYR	HD2	H	7.148	0.020
696	1	62	TYR	C	C	175.683	0.300
697	1	62	TYR	CA	C	56.461	0.300
698	1	62	TYR	CB	C	41.317	0.300
699	1	62	TYR	CD1	C	133.658	0.300
700	1	62	TYR	N	N	120.658	0.300
701	1	63	GLY	H	H	8.926	0.020
702	1	63	GLY	HA2	H	3.857	0.020
703	1	63	GLY	HA3	H	4.598	0.020
704	1	63	GLY	C	C	170.520	0.300
705	1	63	GLY	CA	C	45.670	0.300
706	1	63	GLY	N	N	111.471	0.300
707	1	64	LYS	H	H	8.699	0.020
708	1	64	LYS	HA	H	4.972	0.020
709	1	64	LYS	HB2	H	1.688	0.020
710	1	64	LYS	HB3	H	1.870	0.020
711	1	64	LYS	HG2	H	1.390	0.020
712	1	64	LYS	HG3	H	1.429	0.020
713	1	64	LYS	HE2	H	3.017	0.020
714	1	64	LYS	HE3	H	3.017	0.020
715	1	64	LYS	CA	C	53.288	0.300
716	1	64	LYS	CB	C	33.029	0.300
717	1	64	LYS	CG	C	24.164	0.300
718	1	64	LYS	CD	C	29.331	0.300
719	1	64	LYS	CE	C	42.313	0.300
720	1	64	LYS	N	N	119.109	0.300
721	1	65	PRO	HA	H	4.450	0.020
722	1	65	PRO	HB2	H	2.117	0.020
723	1	65	PRO	HB3	H	2.370	0.020
724	1	65	PRO	HG2	H	1.484	0.020
725	1	65	PRO	HG3	H	1.484	0.020
726	1	65	PRO	HD2	H	3.382	0.020
727	1	65	PRO	HD3	H	3.418	0.020
728	1	65	PRO	C	C	178.300	0.300
729	1	65	PRO	CA	C	62.876	0.300
730	1	65	PRO	CB	C	33.300	0.300
731	1	65	PRO	CG	C	23.051	0.300
732	1	65	PRO	CD	C	50.216	0.300
733	1	66	ALA	H	H	8.530	0.020
734	1	66	ALA	HA	H	4.841	0.020
735	1	66	ALA	HB1	H	1.287	0.020
736	1	66	ALA	HB2	H	1.287	0.020
737	1	66	ALA	HB3	H	1.287	0.020
738	1	66	ALA	C	C	177.350	0.300
739	1	66	ALA	CA	C	52.188	0.300
740	1	66	ALA	CB	C	18.713	0.300
741	1	66	ALA	N	N	120.197	0.300
742	1	67	THR	H	H	9.120	0.020
743	1	67	THR	HA	H	5.337	0.020
744	1	67	THR	HB	H	4.463	0.020
745	1	67	THR	HG21	H	1.136	0.020
746	1	67	THR	HG22	H	1.136	0.020
747	1	67	THR	HG23	H	1.136	0.020
748	1	67	THR	C	C	172.454	0.300
749	1	67	THR	CA	C	60.585	0.300
750	1	67	THR	CB	C	72.063	0.300
751	1	67	THR	CG2	C	21.582	0.300
752	1	67	THR	N	N	109.749	0.300
753	1	68	PHE	H	H	8.807	0.020
754	1	68	PHE	HA	H	5.092	0.020
755	1	68	PHE	HB2	H	2.450	0.020
756	1	68	PHE	HB3	H	3.013	0.020
757	1	68	PHE	HD1	H	6.765	0.020
758	1	68	PHE	HD2	H	6.765	0.020
759	1	68	PHE	C	C	172.796	0.300
760	1	68	PHE	CA	C	56.327	0.300
761	1	68	PHE	CB	C	43.624	0.300
762	1	68	PHE	CD1	C	130.672	0.300
763	1	68	PHE	N	N	122.089	0.300
764	1	69	TYR	H	H	8.288	0.020
765	1	69	TYR	HA	H	5.050	0.020
766	1	69	TYR	HB2	H	2.801	0.020
767	1	69	TYR	HB3	H	2.928	0.020
768	1	69	TYR	HD1	H	6.991	0.020
769	1	69	TYR	HD2	H	6.991	0.020
770	1	69	TYR	HE1	H	6.770	0.020
771	1	69	TYR	HE2	H	6.770	0.020
772	1	69	TYR	C	C	172.688	0.300
773	1	69	TYR	CA	C	56.768	0.300
774	1	69	TYR	CB	C	42.442	0.300
775	1	69	TYR	CD1	C	133.125	0.300
776	1	69	TYR	CE1	C	117.603	0.300
777	1	69	TYR	N	N	129.357	0.300
778	1	70	GLN	H	H	8.498	0.020
779	1	70	GLN	HA	H	4.805	0.020
780	1	70	GLN	HB2	H	1.582	0.020
781	1	70	GLN	HB3	H	1.915	0.020
782	1	70	GLN	HG2	H	2.059	0.020
783	1	70	GLN	HG3	H	2.059	0.020
784	1	70	GLN	HE21	H	8.176	0.020
785	1	70	GLN	C	C	175.575	0.300
786	1	70	GLN	CA	C	53.944	0.300
787	1	70	GLN	CB	C	32.159	0.300
788	1	70	GLN	CG	C	37.412	0.300
789	1	70	GLN	N	N	126.244	0.300
790	1	71	MET	H	H	7.909	0.020
791	1	71	MET	HA	H	4.624	0.020
792	1	71	MET	HB2	H	2.060	0.020
793	1	71	MET	HB3	H	2.060	0.020
794	1	71	MET	C	C	174.174	0.300
795	1	71	MET	CA	C	54.295	0.300
796	1	71	MET	CB	C	31.831	0.300
797	1	71	MET	CG	C	33.756	0.300
798	1	71	MET	N	N	125.679	0.300
799	1	72	GLN	H	H	7.849	0.020
800	1	72	GLN	HA	H	4.457	0.020
801	1	72	GLN	HB2	H	2.151	0.020
802	1	72	GLN	HB3	H	2.325	0.020
803	1	72	GLN	HG2	H	2.451	0.020
804	1	72	GLN	HG3	H	2.451	0.020
805	1	72	GLN	CA	C	55.642	0.300
806	1	72	GLN	CB	C	31.074	0.300
807	1	72	GLN	CG	C	35.067	0.300
808	1	72	GLN	N	N	124.693	0.300
809	1	73	ASP	HA	H	4.320	0.020
810	1	73	ASP	HB2	H	2.637	0.020
811	1	73	ASP	HB3	H	2.637	0.020
812	1	73	ASP	C	C	176.329	0.300
813	1	73	ASP	CA	C	56.305	0.300
814	1	73	ASP	CB	C	40.126	0.300
815	1	74	ASN	H	H	7.874	0.020
816	1	74	ASN	HA	H	4.534	0.020
817	1	74	ASN	HB2	H	2.801	0.020
818	1	74	ASN	HB3	H	3.091	0.020
819	1	74	ASN	HD21	H	7.453	0.020
820	1	74	ASN	HD22	H	6.593	0.020
821	1	74	ASN	C	C	176.221	0.300
822	1	74	ASN	CA	C	52.773	0.300
823	1	74	ASN	CB	C	37.522	0.300
824	1	74	ASN	N	N	115.373	0.300
825	1	74	ASN	ND2	N	109.264	0.300
826	1	75	GLY	H	H	8.097	0.020
827	1	75	GLY	HA2	H	3.868	0.020
828	1	75	GLY	HA3	H	4.054	0.020
829	1	75	GLY	C	C	173.765	0.300
830	1	75	GLY	CA	C	45.621	0.300
831	1	75	GLY	N	N	107.223	0.300
832	1	76	LYS	H	H	7.686	0.020
833	1	76	LYS	HA	H	4.801	0.020
834	1	76	LYS	HB2	H	1.776	0.020
835	1	76	LYS	HB3	H	1.776	0.020
836	1	76	LYS	HG2	H	1.552	0.020
837	1	76	LYS	HG3	H	1.552	0.020
838	1	76	LYS	HD2	H	1.634	0.020
839	1	76	LYS	HD3	H	1.634	0.020
840	1	76	LYS	CA	C	52.840	0.300
841	1	76	LYS	CB	C	32.583	0.300
842	1	76	LYS	CG	C	24.627	0.300
843	1	76	LYS	CD	C	29.079	0.300
844	1	76	LYS	CE	C	42.200	0.300
845	1	76	LYS	N	N	120.794	0.300
846	1	77	PRO	HA	H	4.965	0.020
847	1	77	PRO	HB2	H	1.954	0.020
848	1	77	PRO	HB3	H	1.954	0.020
849	1	77	PRO	HG2	H	1.970	0.020
850	1	77	PRO	HG3	H	1.970	0.020
851	1	77	PRO	HD2	H	3.633	0.020
852	1	77	PRO	HD3	H	3.770	0.020
853	1	77	PRO	CA	C	62.472	0.300
854	1	77	PRO	CB	C	32.679	0.300
855	1	77	PRO	CG	C	27.223	0.300
856	1	77	PRO	CD	C	50.512	0.300
857	1	78	VAL	H	H	8.583	0.020
858	1	78	VAL	HA	H	4.573	0.020
859	1	78	VAL	HB	H	1.927	0.020
860	1	78	VAL	HG11	H	0.604	0.020
861	1	78	VAL	HG12	H	0.604	0.020
862	1	78	VAL	HG13	H	0.604	0.020
863	1	78	VAL	HG21	H	0.860	0.020
864	1	78	VAL	HG22	H	0.860	0.020
865	1	78	VAL	HG23	H	0.860	0.020
866	1	78	VAL	C	C	175.661	0.300
867	1	78	VAL	CA	C	61.462	0.300
868	1	78	VAL	CB	C	34.103	0.300
869	1	78	VAL	CG1	C	20.881	0.300
870	1	78	VAL	CG2	C	21.407	0.300
871	1	78	VAL	N	N	122.608	0.300
872	1	79	GLU	H	H	8.291	0.020
873	1	79	GLU	HA	H	5.406	0.020
874	1	79	GLU	HB2	H	2.046	0.020
875	1	79	GLU	HB3	H	2.209	0.020
876	1	79	GLU	HG2	H	2.186	0.020
877	1	79	GLU	HG3	H	2.273	0.020
878	1	79	GLU	C	C	174.907	0.300
879	1	79	GLU	CA	C	54.238	0.300
880	1	79	GLU	CB	C	34.496	0.300
881	1	79	GLU	CG	C	37.054	0.300
882	1	79	GLU	N	N	123.074	0.300
883	1	80	GLY	H	H	9.159	0.020
884	1	80	GLY	HA2	H	4.099	0.020
885	1	80	GLY	HA3	H	4.802	0.020
886	1	80	GLY	C	C	172.042	0.300
887	1	80	GLY	CA	C	46.035	0.300
888	1	80	GLY	N	N	109.195	0.300
889	1	81	HIS	H	H	9.050	0.020
890	1	81	HIS	HA	H	5.521	0.020
891	1	81	HIS	HB2	H	3.115	0.020
892	1	81	HIS	HB3	H	3.321	0.020
893	1	81	HIS	HD2	H	7.070	0.020
894	1	81	HIS	HE1	H	7.649	0.020
895	1	81	HIS	C	C	172.200	0.300
896	1	81	HIS	CA	C	55.084	0.300
897	1	81	HIS	CB	C	32.696	0.300
898	1	81	HIS	CD2	C	120.600	0.300
899	1	81	HIS	CE1	C	137.718	0.300
900	1	81	HIS	N	N	116.397	0.300
901	1	82	ALA	H	H	8.730	0.020
902	1	82	ALA	HA	H	4.687	0.020
903	1	82	ALA	HB1	H	1.500	0.020
904	1	82	ALA	HB2	H	1.500	0.020
905	1	82	ALA	HB3	H	1.500	0.020
906	1	82	ALA	C	C	175.927	0.300
907	1	82	ALA	CA	C	52.248	0.300
908	1	82	ALA	CB	C	23.149	0.300
909	1	82	ALA	N	N	118.339	0.300
910	1	83	SER	H	H	9.198	0.020
911	1	83	SER	HA	H	4.957	0.020
912	1	83	SER	HB2	H	4.299	0.020
913	1	83	SER	HB3	H	4.345	0.020
914	1	83	SER	C	C	174.133	0.300
915	1	83	SER	CA	C	61.921	0.300
916	1	83	SER	CB	C	63.521	0.300
917	1	83	SER	N	N	117.326	0.300
918	1	84	GLN	H	H	8.659	0.020
919	1	84	GLN	HA	H	5.322	0.020
920	1	84	GLN	HB2	H	1.871	0.020
921	1	84	GLN	HB3	H	2.046	0.020
922	1	84	GLN	HG2	H	2.026	0.020
923	1	84	GLN	HG3	H	2.026	0.020
924	1	84	GLN	C	C	174.196	0.300
925	1	84	GLN	CA	C	54.172	0.300
926	1	84	GLN	CB	C	31.502	0.300
927	1	84	GLN	CG	C	33.882	0.300
928	1	84	GLN	N	N	118.590	0.300
929	1	85	MET	H	H	9.027	0.020
930	1	85	MET	HA	H	5.238	0.020
931	1	85	MET	HB2	H	1.630	0.020
932	1	85	MET	HB3	H	1.630	0.020
933	1	85	MET	HG2	H	2.250	0.020
934	1	85	MET	HG3	H	2.265	0.020
935	1	85	MET	C	C	173.979	0.300
936	1	85	MET	CA	C	53.262	0.300
937	1	85	MET	CB	C	35.477	0.300
938	1	85	MET	CG	C	32.552	0.300
939	1	85	MET	N	N	121.297	0.300
940	1	86	HIS	H	H	8.918	0.020
941	1	86	HIS	HA	H	5.688	0.020
942	1	86	HIS	HB2	H	3.094	0.020
943	1	86	HIS	HB3	H	3.207	0.020
944	1	86	HIS	HD2	H	8.494	0.020
945	1	86	HIS	C	C	172.376	0.300
946	1	86	HIS	CA	C	54.641	0.300
947	1	86	HIS	CB	C	31.344	0.300
948	1	86	HIS	CD2	C	136.744	0.300
949	1	86	HIS	N	N	124.381	0.300
950	1	87	TYR	H	H	9.634	0.020
951	1	87	TYR	HA	H	5.360	0.020
952	1	87	TYR	HB2	H	2.447	0.020
953	1	87	TYR	HB3	H	3.069	0.020
954	1	87	TYR	HD1	H	6.725	0.020
955	1	87	TYR	HD2	H	6.725	0.020
956	1	87	TYR	HE1	H	6.594	0.020
957	1	87	TYR	HE2	H	6.594	0.020
958	1	87	TYR	C	C	174.002	0.300
959	1	87	TYR	CA	C	54.200	0.300
960	1	87	TYR	CB	C	40.503	0.300
961	1	87	TYR	CD1	C	131.112	0.300
962	1	87	TYR	CE1	C	117.678	0.300
963	1	87	TYR	N	N	129.835	0.300
964	1	88	GLU	H	H	8.503	0.020
965	1	88	GLU	HA	H	4.426	0.020
966	1	88	GLU	HB2	H	2.101	0.020
967	1	88	GLU	HB3	H	2.101	0.020
968	1	88	GLU	C	C	175.553	0.300
969	1	88	GLU	CA	C	55.109	0.300
970	1	88	GLU	CB	C	28.893	0.300
971	1	88	GLU	CG	C	33.922	0.300
972	1	88	GLU	N	N	127.307	0.300
973	1	89	LEU	H	H	7.467	0.020
974	1	89	LEU	HA	H	3.728	0.020
975	1	89	LEU	HB2	H	1.572	0.020
976	1	89	LEU	HB3	H	1.678	0.020
977	1	89	LEU	HG	H	1.448	0.020
978	1	89	LEU	HD11	H	0.553	0.020
979	1	89	LEU	HD12	H	0.553	0.020
980	1	89	LEU	HD13	H	0.553	0.020
981	1	89	LEU	HD21	H	0.657	0.020
982	1	89	LEU	HD22	H	0.657	0.020
983	1	89	LEU	HD23	H	0.657	0.020
984	1	89	LEU	C	C	179.291	0.300
985	1	89	LEU	CA	C	58.818	0.300
986	1	89	LEU	CB	C	41.577	0.300
987	1	89	LEU	CG	C	28.853	0.300
988	1	89	LEU	CD1	C	24.469	0.300
989	1	89	LEU	CD2	C	24.625	0.300
990	1	89	LEU	N	N	127.192	0.300
991	1	90	ALA	H	H	9.521	0.020
992	1	90	ALA	HA	H	4.092	0.020
993	1	90	ALA	HB1	H	1.436	0.020
994	1	90	ALA	HB2	H	1.436	0.020
995	1	90	ALA	HB3	H	1.436	0.020
996	1	90	ALA	C	C	178.573	0.300
997	1	90	ALA	CA	C	54.512	0.300
998	1	90	ALA	CB	C	18.659	0.300
999	1	90	ALA	N	N	119.303	0.300
1000	1	91	LYS	H	H	7.061	0.020
1001	1	91	LYS	HA	H	4.424	0.020
1002	1	91	LYS	HB2	H	1.535	0.020
1003	1	91	LYS	HB3	H	1.875	0.020
1004	1	91	LYS	HG2	H	1.249	0.020
1005	1	91	LYS	HG3	H	1.365	0.020
1006	1	91	LYS	HD2	H	1.510	0.020
1007	1	91	LYS	HD3	H	1.510	0.020
1008	1	91	LYS	C	C	175.316	0.300
1009	1	91	LYS	CA	C	54.981	0.300
1010	1	91	LYS	CB	C	34.546	0.300
1011	1	91	LYS	CG	C	25.242	0.300
1012	1	91	LYS	CD	C	28.809	0.300
1013	1	91	LYS	N	N	113.312	0.300
1014	1	92	ASP	H	H	7.818	0.020
1015	1	92	ASP	HA	H	4.434	0.020
1016	1	92	ASP	HB2	H	2.643	0.020
1017	1	92	ASP	HB3	H	3.040	0.020
1018	1	92	ASP	C	C	174.034	0.300
1019	1	92	ASP	CA	C	55.486	0.300
1020	1	92	ASP	CB	C	40.287	0.300
1021	1	92	ASP	N	N	117.685	0.300
1022	1	93	PHE	H	H	7.121	0.020
1023	1	93	PHE	HA	H	5.483	0.020
1024	1	93	PHE	HB2	H	2.842	0.020
1025	1	93	PHE	HB3	H	2.842	0.020
1026	1	93	PHE	HD1	H	6.607	0.020
1027	1	93	PHE	HD2	H	6.607	0.020
1028	1	93	PHE	C	C	171.947	0.300
1029	1	93	PHE	CA	C	55.640	0.300
1030	1	93	PHE	CB	C	43.564	0.300
1031	1	93	PHE	N	N	115.589	0.300
1032	1	94	VAL	H	H	8.946	0.020
1033	1	94	VAL	HA	H	4.955	0.020
1034	1	94	VAL	HB	H	1.571	0.020
1035	1	94	VAL	HG11	H	0.379	0.020
1036	1	94	VAL	HG12	H	0.379	0.020
1037	1	94	VAL	HG13	H	0.379	0.020
1038	1	94	VAL	HG21	H	0.422	0.020
1039	1	94	VAL	HG22	H	0.422	0.020
1040	1	94	VAL	HG23	H	0.422	0.020
1041	1	94	VAL	C	C	173.306	0.300
1042	1	94	VAL	CA	C	59.089	0.300
1043	1	94	VAL	CB	C	34.889	0.300
1044	1	94	VAL	CG1	C	21.290	0.300
1045	1	94	VAL	CG2	C	20.579	0.300
1046	1	94	VAL	N	N	123.964	0.300
1047	1	95	VAL	H	H	9.154	0.020
1048	1	95	VAL	HA	H	4.680	0.020
1049	1	95	VAL	HB	H	1.908	0.020
1050	1	95	VAL	HG11	H	0.748	0.020
1051	1	95	VAL	HG12	H	0.748	0.020
1052	1	95	VAL	HG13	H	0.748	0.020
1053	1	95	VAL	HG21	H	0.864	0.020
1054	1	95	VAL	HG22	H	0.864	0.020
1055	1	95	VAL	HG23	H	0.864	0.020
1056	1	95	VAL	C	C	175.833	0.300
1057	1	95	VAL	CA	C	60.975	0.300
1058	1	95	VAL	CB	C	34.155	0.300
1059	1	95	VAL	CG1	C	21.144	0.300
1060	1	95	VAL	CG2	C	21.412	0.300
1061	1	95	VAL	N	N	125.135	0.300
1062	1	96	LEU	H	H	9.703	0.020
1063	1	96	LEU	HA	H	4.977	0.020
1064	1	96	LEU	HB2	H	1.476	0.020
1065	1	96	LEU	HB3	H	1.573	0.020
1066	1	96	LEU	HG	H	1.462	0.020
1067	1	96	LEU	HD11	H	0.509	0.020
1068	1	96	LEU	HD12	H	0.509	0.020
1069	1	96	LEU	HD13	H	0.509	0.020
1070	1	96	LEU	HD21	H	0.575	0.020
1071	1	96	LEU	HD22	H	0.575	0.020
1072	1	96	LEU	HD23	H	0.575	0.020
1073	1	96	LEU	C	C	175.090	0.300
1074	1	96	LEU	CA	C	54.793	0.300
1075	1	96	LEU	CB	C	43.391	0.300
1076	1	96	LEU	CG	C	29.015	0.300
1077	1	96	LEU	CD1	C	25.369	0.300
1078	1	96	LEU	CD2	C	26.611	0.300
1079	1	96	LEU	N	N	133.710	0.300
1080	1	97	THR	H	H	8.969	0.020
1081	1	97	THR	HA	H	5.072	0.020
1082	1	97	THR	HB	H	3.950	0.020
1083	1	97	THR	HG21	H	1.099	0.020
1084	1	97	THR	HG22	H	1.099	0.020
1085	1	97	THR	HG23	H	1.099	0.020
1086	1	97	THR	C	C	173.840	0.300
1087	1	97	THR	CA	C	61.312	0.300
1088	1	97	THR	CB	C	71.337	0.300
1089	1	97	THR	CG2	C	21.622	0.300
1090	1	97	THR	N	N	116.251	0.300
1091	1	98	GLY	H	H	8.906	0.020
1092	1	98	GLY	HA2	H	3.680	0.020
1093	1	98	GLY	HA3	H	4.388	0.020
1094	1	98	GLY	C	C	172.909	0.300
1095	1	98	GLY	CA	C	45.902	0.300
1096	1	98	GLY	N	N	114.291	0.300
1097	1	99	ASN	H	H	9.557	0.020
1098	1	99	ASN	HA	H	4.278	0.020
1099	1	99	ASN	HB2	H	2.771	0.020
1100	1	99	ASN	HB3	H	3.005	0.020
1101	1	99	ASN	HD21	H	7.558	0.020
1102	1	99	ASN	HD22	H	6.914	0.020
1103	1	99	ASN	C	C	174.454	0.300
1104	1	99	ASN	CA	C	53.998	0.300
1105	1	99	ASN	CB	C	37.353	0.300
1106	1	99	ASN	N	N	124.219	0.300
1107	1	99	ASN	ND2	N	113.094	0.300
1108	1	100	ALA	H	H	7.539	0.020
1109	1	100	ALA	HA	H	4.909	0.020
1110	1	100	ALA	HB1	H	1.094	0.020
1111	1	100	ALA	HB2	H	1.094	0.020
1112	1	100	ALA	HB3	H	1.094	0.020
1113	1	100	ALA	C	C	177.179	0.300
1114	1	100	ALA	CA	C	52.271	0.300
1115	1	100	ALA	CB	C	21.249	0.300
1116	1	100	ALA	N	N	119.587	0.300
1117	1	101	TYR	H	H	8.602	0.020
1118	1	101	TYR	HA	H	4.999	0.020
1119	1	101	TYR	HB2	H	1.666	0.020
1120	1	101	TYR	HB3	H	2.614	0.020
1121	1	101	TYR	HD1	H	6.844	0.020
1122	1	101	TYR	HD2	H	6.844	0.020
1123	1	101	TYR	HE1	H	6.650	0.020
1124	1	101	TYR	HE2	H	6.650	0.020
1125	1	101	TYR	C	C	172.871	0.300
1126	1	101	TYR	CA	C	56.657	0.300
1127	1	101	TYR	CB	C	42.281	0.300
1128	1	101	TYR	CD1	C	133.211	0.300
1129	1	101	TYR	CE1	C	117.603	0.300
1130	1	101	TYR	N	N	122.997	0.300
1131	1	102	LEU	H	H	8.130	0.020
1132	1	102	LEU	HA	H	4.564	0.020
1133	1	102	LEU	HB2	H	0.922	0.020
1134	1	102	LEU	HB3	H	1.410	0.020
1135	1	102	LEU	HG	H	1.048	0.020
1136	1	102	LEU	HD11	H	0.260	0.020
1137	1	102	LEU	HD12	H	0.260	0.020
1138	1	102	LEU	HD13	H	0.260	0.020
1139	1	102	LEU	HD21	H	0.327	0.020
1140	1	102	LEU	HD22	H	0.327	0.020
1141	1	102	LEU	HD23	H	0.327	0.020
1142	1	102	LEU	C	C	173.161	0.300
1143	1	102	LEU	CA	C	54.188	0.300
1144	1	102	LEU	CB	C	46.921	0.300
1145	1	102	LEU	CG	C	26.531	0.300
1146	1	102	LEU	CD1	C	25.949	0.300
1147	1	102	LEU	CD2	C	23.738	0.300
1148	1	102	LEU	N	N	125.991	0.300
1149	1	103	GLN	H	H	9.111	0.020
1150	1	103	GLN	HA	H	4.814	0.020
1151	1	103	GLN	HB2	H	2.020	0.020
1152	1	103	GLN	HB3	H	2.020	0.020
1153	1	103	GLN	HG2	H	2.362	0.020
1154	1	103	GLN	HG3	H	2.362	0.020
1155	1	103	GLN	C	C	173.985	0.300
1156	1	103	GLN	CA	C	54.344	0.300
1157	1	103	GLN	CB	C	32.260	0.300
1158	1	103	GLN	CG	C	33.763	0.300
1159	1	103	GLN	N	N	124.250	0.300
1160	1	104	GLN	H	H	8.527	0.020
1161	1	104	GLN	HA	H	4.762	0.020
1162	1	104	GLN	HB2	H	1.919	0.020
1163	1	104	GLN	HB3	H	2.269	0.020
1164	1	104	GLN	C	C	175.779	0.300
1165	1	104	GLN	CA	C	54.442	0.300
1166	1	104	GLN	CB	C	31.505	0.300
1167	1	104	GLN	CG	C	34.597	0.300
1168	1	104	GLN	N	N	122.912	0.300
1169	1	105	VAL	H	H	9.173	0.020
1170	1	105	VAL	HA	H	3.666	0.020
1171	1	105	VAL	HB	H	2.238	0.020
1172	1	105	VAL	HG11	H	1.015	0.020
1173	1	105	VAL	HG12	H	1.015	0.020
1174	1	105	VAL	HG13	H	1.015	0.020
1175	1	105	VAL	HG21	H	1.015	0.020
1176	1	105	VAL	HG22	H	1.015	0.020
1177	1	105	VAL	HG23	H	1.015	0.020
1178	1	105	VAL	C	C	176.005	0.300
1179	1	105	VAL	CA	C	65.982	0.300
1180	1	105	VAL	CB	C	30.536	0.300
1181	1	105	VAL	CG1	C	21.485	0.300
1182	1	105	VAL	CG2	C	21.715	0.300
1183	1	105	VAL	N	N	120.837	0.300
1184	1	106	ASP	H	H	8.347	0.020
1185	1	106	ASP	HA	H	4.696	0.020
1186	1	106	ASP	HB2	H	2.672	0.020
1187	1	106	ASP	HB3	H	2.776	0.020
1188	1	106	ASP	C	C	175.672	0.300
1189	1	106	ASP	CA	C	53.972	0.300
1190	1	106	ASP	CB	C	41.203	0.300
1191	1	106	ASP	N	N	117.842	0.300
1192	1	107	SER	H	H	7.450	0.020
1193	1	107	SER	HA	H	4.641	0.020
1194	1	107	SER	HB2	H	3.748	0.020
1195	1	107	SER	HB3	H	3.748	0.020
1196	1	107	SER	C	C	171.999	0.300
1197	1	107	SER	CA	C	57.973	0.300
1198	1	107	SER	CB	C	64.563	0.300
1199	1	107	SER	N	N	113.302	0.300
1200	1	108	ASN	H	H	8.472	0.020
1201	1	108	ASN	HA	H	5.238	0.020
1202	1	108	ASN	HB2	H	2.498	0.020
1203	1	108	ASN	HB3	H	2.735	0.020
1204	1	108	ASN	HD21	H	7.449	0.020
1205	1	108	ASN	HD22	H	6.746	0.020
1206	1	108	ASN	C	C	173.000	0.300
1207	1	108	ASN	CA	C	52.654	0.300
1208	1	108	ASN	CB	C	41.850	0.300
1209	1	108	ASN	N	N	118.799	0.300
1210	1	108	ASN	ND2	N	114.317	0.300
1211	1	109	ILE	H	H	8.571	0.020
1212	1	109	ILE	HA	H	4.491	0.020
1213	1	109	ILE	HB	H	1.644	0.020
1214	1	109	ILE	HG12	H	1.037	0.020
1215	1	109	ILE	HG13	H	1.361	0.020
1216	1	109	ILE	HG21	H	0.773	0.020
1217	1	109	ILE	HG22	H	0.773	0.020
1218	1	109	ILE	HG23	H	0.773	0.020
1219	1	109	ILE	HD11	H	0.676	0.020
1220	1	109	ILE	HD12	H	0.676	0.020
1221	1	109	ILE	HD13	H	0.676	0.020
1222	1	109	ILE	C	C	172.246	0.300
1223	1	109	ILE	CA	C	60.127	0.300
1224	1	109	ILE	CB	C	41.904	0.300
1225	1	109	ILE	CG1	C	26.793	0.300
1226	1	109	ILE	CG2	C	18.000	0.300
1227	1	109	ILE	CD1	C	14.137	0.300
1228	1	109	ILE	N	N	118.525	0.300
1229	1	110	LYS	H	H	7.936	0.020
1230	1	110	LYS	HA	H	5.217	0.020
1231	1	110	LYS	HB2	H	1.780	0.020
1232	1	110	LYS	HB3	H	1.865	0.020
1233	1	110	LYS	HG2	H	1.424	0.020
1234	1	110	LYS	HG3	H	1.459	0.020
1235	1	110	LYS	HD2	H	1.653	0.020
1236	1	110	LYS	HD3	H	1.653	0.020
1237	1	110	LYS	HE2	H	2.920	0.020
1238	1	110	LYS	HE3	H	2.920	0.020
1239	1	110	LYS	C	C	175.510	0.300
1240	1	110	LYS	CA	C	54.319	0.300
1241	1	110	LYS	CB	C	36.193	0.300
1242	1	110	LYS	CG	C	24.469	0.300
1243	1	110	LYS	CD	C	29.556	0.300
1244	1	110	LYS	CE	C	41.316	0.300
1245	1	110	LYS	N	N	120.260	0.300
1246	1	111	GLY	H	H	8.162	0.020
1247	1	111	GLY	HA2	H	3.909	0.020
1248	1	111	GLY	HA3	H	4.134	0.020
1249	1	111	GLY	CA	C	45.460	0.300
1250	1	111	GLY	N	N	106.679	0.300
1251	1	112	ASP	H	H	8.399	0.020
1252	1	112	ASP	HA	H	4.767	0.020
1253	1	112	ASP	HB2	H	2.677	0.020
1254	1	112	ASP	HB3	H	2.838	0.020
1255	1	112	ASP	C	C	176.304	0.300
1256	1	112	ASP	CA	C	57.340	0.300
1257	1	112	ASP	CB	C	42.011	0.300
1258	1	112	ASP	N	N	119.045	0.300
1259	1	113	LYS	H	H	7.877	0.020
1260	1	113	LYS	HA	H	5.301	0.020
1261	1	113	LYS	HB2	H	1.580	0.020
1262	1	113	LYS	HB3	H	1.685	0.020
1263	1	113	LYS	HG2	H	1.058	0.020
1264	1	113	LYS	HG3	H	1.302	0.020
1265	1	113	LYS	C	C	174.836	0.300
1266	1	113	LYS	CA	C	55.095	0.300
1267	1	113	LYS	CB	C	35.708	0.300
1268	1	113	LYS	CG	C	24.798	0.300
1269	1	113	LYS	CD	C	29.150	0.300
1270	1	113	LYS	CE	C	41.832	0.300
1271	1	113	LYS	N	N	118.396	0.300
1272	1	114	ILE	H	H	9.340	0.020
1273	1	114	ILE	HA	H	4.864	0.020
1274	1	114	ILE	HB	H	1.350	0.020
1275	1	114	ILE	HG12	H	0.768	0.020
1276	1	114	ILE	HG13	H	1.084	0.020
1277	1	114	ILE	HG21	H	0.645	0.020
1278	1	114	ILE	HG22	H	0.645	0.020
1279	1	114	ILE	HG23	H	0.645	0.020
1280	1	114	ILE	HD11	H	0.494	0.020
1281	1	114	ILE	HD12	H	0.494	0.020
1282	1	114	ILE	HD13	H	0.494	0.020
1283	1	114	ILE	C	C	174.530	0.300
1284	1	114	ILE	CA	C	59.575	0.300
1285	1	114	ILE	CB	C	43.302	0.300
1286	1	114	ILE	CG1	C	27.139	0.300
1287	1	114	ILE	CG2	C	17.372	0.300
1288	1	114	ILE	CD1	C	15.027	0.300
1289	1	114	ILE	N	N	125.874	0.300
1290	1	115	THR	H	H	9.065	0.020
1291	1	115	THR	HA	H	5.046	0.020
1292	1	115	THR	HB	H	4.130	0.020
1293	1	115	THR	HG21	H	1.060	0.020
1294	1	115	THR	HG22	H	1.060	0.020
1295	1	115	THR	HG23	H	1.060	0.020
1296	1	115	THR	C	C	173.213	0.300
1297	1	115	THR	CA	C	60.192	0.300
1298	1	115	THR	CB	C	70.185	0.300
1299	1	115	THR	CG2	C	21.909	0.300
1300	1	115	THR	N	N	118.917	0.300
1301	1	116	TYR	H	H	9.138	0.020
1302	1	116	TYR	HA	H	5.177	0.020
1303	1	116	TYR	HB2	H	2.358	0.020
1304	1	116	TYR	HB3	H	2.358	0.020
1305	1	116	TYR	HD1	H	6.503	0.020
1306	1	116	TYR	HD2	H	6.503	0.020
1307	1	116	TYR	HE1	H	6.556	0.020
1308	1	116	TYR	HE2	H	6.556	0.020
1309	1	116	TYR	C	C	173.379	0.300
1310	1	116	TYR	CA	C	55.454	0.300
1311	1	116	TYR	CB	C	40.201	0.300
1312	1	116	TYR	CD1	C	132.132	0.300
1313	1	116	TYR	N	N	124.770	0.300
1314	1	117	LEU	H	H	8.309	0.020
1315	1	117	LEU	HA	H	4.617	0.020
1316	1	117	LEU	HB2	H	1.586	0.020
1317	1	117	LEU	HB3	H	1.812	0.020
1318	1	117	LEU	HD11	H	0.841	0.020
1319	1	117	LEU	HD12	H	0.841	0.020
1320	1	117	LEU	HD13	H	0.841	0.020
1321	1	117	LEU	HD21	H	0.841	0.020
1322	1	117	LEU	HD22	H	0.841	0.020
1323	1	117	LEU	HD23	H	0.841	0.020
1324	1	117	LEU	C	C	176.167	0.300
1325	1	117	LEU	CA	C	53.864	0.300
1326	1	117	LEU	CB	C	41.477	0.300
1327	1	117	LEU	CD1	C	24.221	0.300
1328	1	117	LEU	CD2	C	25.396	0.300
1329	1	117	LEU	N	N	129.982	0.300
1330	1	118	VAL	H	H	7.581	0.020
1331	1	118	VAL	HA	H	4.610	0.020
1332	1	118	VAL	HB	H	1.922	0.020
1333	1	118	VAL	HG11	H	0.709	0.020
1334	1	118	VAL	HG12	H	0.709	0.020
1335	1	118	VAL	HG13	H	0.709	0.020
1336	1	118	VAL	HG21	H	0.828	0.020
1337	1	118	VAL	HG22	H	0.828	0.020
1338	1	118	VAL	HG23	H	0.828	0.020
1339	1	118	VAL	CA	C	65.616	0.300
1340	1	118	VAL	CB	C	32.149	0.300
1341	1	118	VAL	CG1	C	20.959	0.300
1342	1	118	VAL	CG2	C	21.387	0.300
1343	1	118	VAL	N	N	123.070	0.300
1344	2	1	EU0	HA	H	4.402	0.000
1345	2	1	EU0	HB	H	2.151	0.000
1346	2	1	EU0	HT21	H	7.996	0.000
1347	2	1	EU0	QG1	H	1.003	0.002
1348	2	1	EU0	QG2	H	0.868	0.000
1349	2	2	HYP	HA	H	4.633	0.000
1350	2	2	HYP	HB2	H	1.903	0.000
1351	2	2	HYP	HB3	H	2.249	0.000
1352	2	2	HYP	HD2	H	3.554	0.001
1353	2	2	HYP	HD3	H	3.849	0.001
1354	2	2	HYP	HG2	H	4.523	0.000
1355	2	3	ILE	H	H	8.648	0.000
1356	2	3	ILE	HA	H	4.704	0.000
1357	2	3	ILE	HB	H	1.896	0.002
1358	2	3	ILE	HG12	H	0.918	0.000
1359	2	3	ILE	HG21	H	0.850	0.000
1360	2	3	ILE	HG22	H	0.850	0.000
1361	2	3	ILE	HG23	H	0.850	0.000
1362	2	3	ILE	HD11	H	0.807	0.000
1363	2	3	ILE	HD12	H	0.807	0.000
1364	2	3	ILE	HD13	H	0.807	0.000
1365	2	4	THR	H	H	8.891	0.000
1366	2	4	THR	HA	H	4.768	0.000
1367	2	4	THR	HB	H	4.074	0.000
1368	2	4	THR	HG21	H	1.126	0.000
1369	2	4	THR	HG22	H	1.126	0.000
1370	2	4	THR	HG23	H	1.126	0.000
1371	2	5	TYR	H	H	8.965	0.002
1372	2	5	TYR	HA	H	5.750	0.001
1373	2	5	TYR	HB2	H	2.706	0.004
1374	2	5	TYR	HB3	H	2.886	0.005
1375	2	5	TYR	HD1	H	6.835	0.000
1376	2	5	TYR	HD2	H	6.835	0.000
1377	2	5	TYR	HE1	H	6.656	0.000
1378	2	5	TYR	HE2	H	6.656	0.000
1379	2	6	LE1	HA	H	4.568	0.000
1380	2	6	LE1	HN	H	8.742	0.000
1381	2	6	LE1	QG1	H	1.002	0.000
1382	2	6	LE1	QG2	H	1.210	0.000
1383	2	7	ASN	H	H	7.976	0.005
1384	2	7	ASN	HA	H	4.919	0.000
1385	2	7	ASN	HB2	H	2.697	0.007
1386	2	7	ASN	HB3	H	3.271	0.000
1387	2	7	ASN	HD21	H	7.890	0.004
1388	2	7	ASN	HD22	H	6.982	0.003
1389	2	8	ARG	H	H	8.647	0.000
1390	2	8	ARG	HA	H	4.059	0.000
1391	2	8	ARG	HB2	H	1.772	0.000
1392	2	8	ARG	HB3	H	1.840	0.000
1393	2	8	ARG	HG2	H	1.496	0.000
1394	2	8	ARG	HG3	H	1.629	0.000
1395	2	8	ARG	HD2	H	3.244	0.000
1396	2	8	ARG	HD3	H	3.244	0.000
1397	2	9	DAB	H	H	8.288	0.000
1398	2	9	DAB	HA	H	4.371	0.000
1399	2	9	DAB	HB2	H	2.355	0.000
1400	2	9	DAB	HB3	H	2.675	0.001
1401	2	9	DAB	HG2	H	3.183	0.002
1402	2	9	DAB	HG3	H	3.274	0.004
1403	2	10	THR	H	H	8.294	0.000
1404	2	10	THR	HA	H	4.435	0.000
1405	2	10	THR	HB	H	4.375	0.000
1406	2	10	THR	HG21	H	1.260	0.002
1407	2	10	THR	HG22	H	1.260	0.002
1408	2	10	THR	HG23	H	1.260	0.002
1409	2	11	4FO	H	H	8.462	0.000
1410	2	11	4FO	HA	H	4.438	0.000
1411	2	11	4FO	HB2	H	2.103	0.003
1412	2	11	4FO	HB3	H	2.216	0.004
1413	2	11	4FO	HG2	H	3.005	0.004
1414	2	11	4FO	HG3	H	3.148	0.004
1415	2	12	LYS	H	H	7.905	0.000
1416	2	12	LYS	HA	H	4.539	0.000
1417	2	12	LYS	HB2	H	1.770	0.000
1418	2	12	LYS	HB3	H	1.864	0.000
1419	2	12	LYS	HG2	H	1.368	0.000
1420	2	12	LYS	HG3	H	1.435	0.000
1421	2	12	LYS	HD2	H	1.692	0.000
1422	2	12	LYS	HD3	H	1.692	0.000
1423	2	12	LYS	HE2	H	3.010	0.000
1424	2	12	LYS	HE3	H	3.010	0.000
1425	2	13	CYS	H	H	9.004	0.000
1426	2	13	CYS	HA	H	5.851	0.006
1427	2	13	CYS	HB2	H	2.741	0.001
1428	2	13	CYS	HB3	H	2.931	0.002
1429	2	14	DAB	H	H	9.324	0.000
1430	2	14	DAB	HA	H	4.581	0.000
1431	2	14	DAB	HB2	H	1.664	0.000
1432	2	14	DAB	HB3	H	2.034	0.000
1433	2	14	DAB	HG2	H	2.972	0.005
1434	2	14	DAB	HG3	H	2.993	0.000
1435	2	15	ARG	H	H	8.372	0.000
1436	2	15	ARG	HA	H	5.410	0.002
1437	2	15	ARG	HB2	H	1.691	0.000
1438	2	15	ARG	HB3	H	1.769	0.000
1439	2	15	ARG	HG2	H	1.611	0.000
1440	2	15	ARG	HG3	H	1.611	0.000
1441	2	15	ARG	HD2	H	3.147	0.000
1442	2	15	ARG	HD3	H	3.147	0.000
1443	2	16	TYR	H	H	9.127	0.002
1444	2	16	TYR	HA	H	4.657	0.000
1445	2	16	TYR	HB2	H	2.809	0.001
1446	2	16	TYR	HB3	H	3.064	0.005
1447	2	16	TYR	HD1	H	7.053	0.000
1448	2	16	TYR	HD2	H	7.053	0.000
1449	2	16	TYR	HE1	H	6.633	0.000
1450	2	16	TYR	HE2	H	6.633	0.000

Release date

2022-04-26

Citation

Peptidomimetic antibiotics disrupt the lipopolysaccharide transport bridge of drug-resistant Enterobacteriaceae
Schuster, M., Brabet, E., Oi, K.K., Desjonqueres, N., Moehle, K., Le Poupon, K., Hell, S., Gable, S., Rithie, V., Dillinger, S., Zbinden, P., Luther, A., Li, C., Stiegeler, S., D'Arco, C., Locher, H., Remus, T., DiMaio, S., Motta, P., Wach, A., Jung, F., Upert, G., Obrecht, D., Benghezal, M., Zerbe, O.
Sci. Adv. (2023), 9, eadg3683-eadg3683, PubMed 37224246 , DOI 10.1126/sciadv.adg3683 , Abstract

Entries sharing articles BMRB: 3 entries Detail

  BMRB: 34716 released on 2023-05-29
    Title Solution structure of thanatin-like derivative 7 in complex with K. pneumoniae LptA
  BMRB: 34773 released on 2023-01-04
    Title Solution Structure of thanatin-like derivative 5 in complex with E. coli LptA mutant Q62L
  BMRB: 34699 released on 2022-03-02
    Title Solution structure of thanatin-like derivative 4 in complex with E.coli LptA

Related entities 1. Lipopolysaccharide export system protein LptA, Thanatin-like derivative, entity 1, : 2 : 2 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE NEO - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.1), Details 300 uM [U-13C; U-15N] Lipopolysaccharide export system protein LptA, 20 mM sodium phosphate, 150 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Lipopolysaccharide export system protein LptA	[U-13C; U-15N]	300 (±10.0) uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	150 mM

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE NEO - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Lipopolysaccharide export system protein LptA	[U-13C; U-15N]	300 (±10.0) uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	150 mM

3 2D 1H-13C HSQC aromatic

Instrument

Bruker AVANCE NEO - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Lipopolysaccharide export system protein LptA	[U-13C; U-15N]	300 (±10.0) uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	150 mM

4 3D HNCO

Instrument

Bruker AVANCE NEO - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Lipopolysaccharide export system protein LptA	[U-13C; U-15N]	300 (±10.0) uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	150 mM

5 3D HN(COCA)CB

Instrument

Bruker AVANCE NEO - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Lipopolysaccharide export system protein LptA	[U-13C; U-15N]	300 (±10.0) uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	150 mM

6 3D HNCACB

Instrument

Bruker AVANCE NEO - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Lipopolysaccharide export system protein LptA	[U-13C; U-15N]	300 (±10.0) uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	150 mM

7 3D 1H-15N NOESY

Instrument

Bruker AVANCE NEO - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Lipopolysaccharide export system protein LptA	[U-13C; U-15N]	300 (±10.0) uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	150 mM

8 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE NEO - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Lipopolysaccharide export system protein LptA	[U-13C; U-15N]	300 (±10.0) uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	150 mM

9 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE NEO - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Lipopolysaccharide export system protein LptA	[U-13C; U-15N]	300 (±10.0) uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	150 mM

10 3D HCCH-TOCSY

Instrument

Bruker AVANCE NEO - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Lipopolysaccharide export system protein LptA	[U-13C; U-15N]	300 (±10.0) uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	150 mM

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34720_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	EU0	1-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]guanidine	Assigned chemical shifts
2	2	HYP	4-HYDROXYPROLINE	Assigned chemical shifts
2	6	LE1	3-sulfanyl-L-valine	Assigned chemical shifts
2	9	DAB	2,4-DIAMINOBUTYRIC ACID	Assigned chemical shifts
2	11	4FO	(2R)-2,4-diaminobutanoic acid	Assigned chemical shifts
2	14	DAB	2,4-DIAMINOBUTYRIC ACID	Assigned chemical shifts

Content subtype: bmr34720_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1450		100.0 (chain: 2, length: 16), 100.0 (chain: 1, length: 118)
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: 2, Chain length: 16, Sequence coverage: 100.0%
  - Entity_assembly_ID: 1, Chain length: 118, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 866
  - ¹³C chemical shifts: 467
  - ¹⁵N chemical shifts: 117
- Completeness of assignments
  - Entity_assemble_ID: 2
  - Entity_assemble_ID: 1
- 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: 2
  - Chain_ID: 1

Comp_index_ID	Comp_ID
1	EU0
6	LE1
11	4FO

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	89	83	93.3
¹³C chemical shifts	61	0	0.0
¹⁵N chemical shifts	15	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	25	25	100.0
¹³C chemical shifts	24	0	0.0
¹⁵N chemical shifts	12	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	64	58	90.6
¹³C chemical shifts	37	0	0.0
¹⁵N chemical shifts	3	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	4	4	100.0
¹³C chemical shifts	4	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	8	100.0
¹³C chemical shifts	8	0	0.0

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
13	SER	HG	5.04

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	687	616	89.7
¹³C chemical shifts	517	467	90.3
¹⁵N chemical shifts	131	117	89.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	245	241	98.4
¹³C chemical shifts	236	223	94.5
¹⁵N chemical shifts	114	110	96.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	442	375	84.8
¹³C chemical shifts	281	244	86.8
¹⁵N chemical shifts	17	7	41.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	74	71	95.9
¹³C chemical shifts	74	69	93.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	41	31	75.6
¹³C chemical shifts	41	17	41.5

Keywords ANTIBIOTIC, STRUCTURE FROM CYANA 3.98.11

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Found 1 Document (0.448 seconds)

BMRB: 34720

Entries sharing articles BMRB: 3 entries Detail

Related entities 1. Lipopolysaccharide export system protein LptA, Thanatin-like derivative, entity 1, : 2 : 2 entities Detail

Experiments performed 10 experiments Detail

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Chemical shift validation 4 contents Detail