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BMRB: 34802

8ONU

Solution structure of thanatin analogue 7 in complex with LptAm(Ab)1.0

Authors

Oi, K.K., Moehle, K., Zerbe, O.

Assembly

Lipopolysaccharide export system protein LptA, Thanatin analogue 7

Entity

1. Lipopolysaccharide export system protein LptA, Thanatin analogue 7, entity 1 (polymer, Thiol state: not present), 133 monomers, 14250.64 Da Detail

GLPSDRNQQI SLVADRATYN EKTGLTTYTG NVVIEQGTMK LQADSIVATL NSKREIQTIT AKGRPSKFQQ QISADKGIAR GEGQTIVYNA DTGIITLSGG AYLYQDGSSI RGNTLKYSMN KGDVEAQGSS SNR

2. Lipopolysaccharide export system protein LptA, Thanatin analogue 7, entity 2 (polymer), 16 monomers, 1844.168 Da Detail

XXITYXNRXT XKCXRY

Total weight

16094.808 Da

Max. entity weight

14250.64 Da

Source organism

Escherichia coli K-12 , Podisus maculiventris

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 942, ¹³C: 527, ¹⁵N: 129 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err
1	1	2	LEU	HA	H	4.558	0.020
2	1	2	LEU	HB2	H	1.552	0.020
3	1	2	LEU	HB3	H	1.580	0.020
4	1	2	LEU	HG	H	1.637	0.020
5	1	2	LEU	HD11	H	0.868	0.020
6	1	2	LEU	HD12	H	0.868	0.020
7	1	2	LEU	HD13	H	0.868	0.020
8	1	2	LEU	HD21	H	0.878	0.020
9	1	2	LEU	HD22	H	0.878	0.020
10	1	2	LEU	HD23	H	0.878	0.020
11	1	2	LEU	CA	C	53.356	0.300
12	1	2	LEU	CB	C	41.716	0.300
13	1	2	LEU	CG	C	26.901	0.300
14	1	2	LEU	CD1	C	23.507	0.300
15	1	2	LEU	CD2	C	25.088	0.300
16	1	3	PRO	HA	H	4.397	0.020
17	1	3	PRO	HB2	H	1.913	0.020
18	1	3	PRO	HB3	H	2.303	0.020
19	1	3	PRO	HG2	H	2.031	0.020
20	1	3	PRO	HG3	H	2.031	0.020
21	1	3	PRO	HD2	H	3.646	0.020
22	1	3	PRO	HD3	H	3.915	0.020
23	1	3	PRO	CA	C	63.669	0.300
24	1	3	PRO	CB	C	31.878	0.300
25	1	3	PRO	CG	C	27.385	0.300
26	1	3	PRO	CD	C	50.587	0.300
27	1	4	SER	H	H	8.274	0.020
28	1	4	SER	HA	H	4.189	0.020
29	1	4	SER	HB2	H	3.946	0.020
30	1	4	SER	HB3	H	4.007	0.020
31	1	4	SER	CA	C	61.068	0.300
32	1	4	SER	CB	C	62.873	0.300
33	1	4	SER	N	N	113.837	0.300
34	1	5	ASP	HA	H	4.462	0.020
35	1	5	ASP	HB2	H	2.566	0.020
36	1	5	ASP	HB3	H	2.613	0.020
37	1	5	ASP	C	C	177.468	0.300
38	1	5	ASP	CA	C	56.750	0.300
39	1	5	ASP	CB	C	40.641	0.300
40	1	6	ARG	H	H	7.927	0.020
41	1	6	ARG	HA	H	4.120	0.020
42	1	6	ARG	HB2	H	1.661	0.020
43	1	6	ARG	HB3	H	1.805	0.020
44	1	6	ARG	HG2	H	1.536	0.020
45	1	6	ARG	HG3	H	1.536	0.020
46	1	6	ARG	HD2	H	3.136	0.020
47	1	6	ARG	HD3	H	3.136	0.020
48	1	6	ARG	C	C	176.334	0.300
49	1	6	ARG	CA	C	57.376	0.300
50	1	6	ARG	CB	C	31.352	0.300
51	1	6	ARG	CG	C	26.941	0.300
52	1	6	ARG	CD	C	43.443	0.300
53	1	6	ARG	N	N	116.345	0.300
54	1	7	ASN	H	H	7.824	0.020
55	1	7	ASN	HA	H	4.741	0.020
56	1	7	ASN	HB2	H	2.709	0.020
57	1	7	ASN	HB3	H	2.803	0.020
58	1	7	ASN	HD21	H	7.914	0.020
59	1	7	ASN	HD22	H	7.066	0.020
60	1	7	ASN	C	C	175.275	0.300
61	1	7	ASN	CA	C	52.984	0.300
62	1	7	ASN	CB	C	39.116	0.300
63	1	7	ASN	N	N	115.221	0.300
64	1	7	ASN	ND2	N	113.153	0.300
65	1	8	GLN	H	H	7.758	0.020
66	1	8	GLN	HA	H	4.394	0.020
67	1	8	GLN	HB2	H	1.981	0.020
68	1	8	GLN	HB3	H	2.271	0.020
69	1	8	GLN	HG2	H	2.317	0.020
70	1	8	GLN	HG3	H	2.363	0.020
71	1	8	GLN	HE21	H	7.524	0.020
72	1	8	GLN	HE22	H	6.886	0.020
73	1	8	GLN	C	C	175.005	0.300
74	1	8	GLN	CA	C	54.818	0.300
75	1	8	GLN	CB	C	29.485	0.300
76	1	8	GLN	CG	C	33.748	0.300
77	1	8	GLN	N	N	119.012	0.300
78	1	8	GLN	NE2	N	112.230	0.300
79	1	9	GLN	H	H	8.214	0.020
80	1	9	GLN	HA	H	4.241	0.020
81	1	9	GLN	HB2	H	2.125	0.020
82	1	9	GLN	HB3	H	1.955	0.020
83	1	9	GLN	HG2	H	2.361	0.020
84	1	9	GLN	HG3	H	2.414	0.020
85	1	9	GLN	HE21	H	8.611	0.020
86	1	9	GLN	HE22	H	6.961	0.020
87	1	9	GLN	C	C	175.046	0.300
88	1	9	GLN	CA	C	55.304	0.300
89	1	9	GLN	CB	C	29.281	0.300
90	1	9	GLN	CG	C	32.940	0.300
91	1	9	GLN	N	N	117.382	0.300
92	1	9	GLN	NE2	N	112.023	0.300
93	1	10	ILE	H	H	8.550	0.020
94	1	10	ILE	HA	H	4.522	0.020
95	1	10	ILE	HB	H	1.607	0.020
96	1	10	ILE	HG12	H	0.859	0.020
97	1	10	ILE	HG13	H	0.859	0.020
98	1	10	ILE	HG21	H	0.767	0.020
99	1	10	ILE	HG22	H	0.767	0.020
100	1	10	ILE	HG23	H	0.767	0.020
101	1	10	ILE	HD11	H	0.674	0.020
102	1	10	ILE	HD12	H	0.674	0.020
103	1	10	ILE	HD13	H	0.674	0.020
104	1	10	ILE	C	C	175.757	0.300
105	1	10	ILE	CA	C	61.246	0.300
106	1	10	ILE	CB	C	40.066	0.300
107	1	10	ILE	CG1	C	28.909	0.300
108	1	10	ILE	CG2	C	17.822	0.300
109	1	10	ILE	CD1	C	13.901	0.300
110	1	10	ILE	N	N	121.069	0.300
111	1	11	SER	H	H	8.989	0.020
112	1	11	SER	HA	H	5.142	0.020
113	1	11	SER	HB2	H	3.805	0.020
114	1	11	SER	HB3	H	3.831	0.020
115	1	11	SER	C	C	172.715	0.300
116	1	11	SER	CA	C	56.549	0.300
117	1	11	SER	CB	C	64.165	0.300
118	1	11	SER	N	N	123.809	0.300
119	1	12	LEU	H	H	8.990	0.020
120	1	12	LEU	HA	H	5.310	0.020
121	1	12	LEU	HB2	H	1.160	0.020
122	1	12	LEU	HB3	H	1.426	0.020
123	1	12	LEU	HG	H	1.225	0.020
124	1	12	LEU	HD11	H	0.081	0.020
125	1	12	LEU	HD12	H	0.081	0.020
126	1	12	LEU	HD13	H	0.081	0.020
127	1	12	LEU	HD21	H	0.115	0.020
128	1	12	LEU	HD22	H	0.115	0.020
129	1	12	LEU	HD23	H	0.115	0.020
130	1	12	LEU	C	C	173.730	0.300
131	1	12	LEU	CA	C	54.494	0.300
132	1	12	LEU	CB	C	46.590	0.300
133	1	12	LEU	CG	C	27.923	0.300
134	1	12	LEU	CD1	C	26.629	0.300
135	1	12	LEU	CD2	C	25.980	0.300
136	1	12	LEU	N	N	130.260	0.300
137	1	13	VAL	H	H	9.039	0.020
138	1	13	VAL	HA	H	5.409	0.020
139	1	13	VAL	HB	H	1.958	0.020
140	1	13	VAL	HG11	H	0.895	0.020
141	1	13	VAL	HG12	H	0.895	0.020
142	1	13	VAL	HG13	H	0.895	0.020
143	1	13	VAL	HG21	H	1.022	0.020
144	1	13	VAL	HG22	H	1.022	0.020
145	1	13	VAL	HG23	H	1.022	0.020
146	1	13	VAL	C	C	173.403	0.300
147	1	13	VAL	CA	C	59.058	0.300
148	1	13	VAL	CB	C	33.914	0.300
149	1	13	VAL	CG1	C	20.647	0.300
150	1	13	VAL	CG2	C	20.682	0.300
151	1	13	VAL	N	N	126.935	0.300
152	1	14	ALA	H	H	7.838	0.020
153	1	14	ALA	HA	H	4.722	0.020
154	1	14	ALA	HB1	H	1.646	0.020
155	1	14	ALA	HB2	H	1.646	0.020
156	1	14	ALA	HB3	H	1.646	0.020
157	1	14	ALA	C	C	176.096	0.300
158	1	14	ALA	CA	C	50.783	0.300
159	1	14	ALA	CB	C	24.893	0.300
160	1	14	ALA	N	N	123.087	0.300
161	1	15	ASP	H	H	8.381	0.020
162	1	15	ASP	HA	H	4.737	0.020
163	1	15	ASP	HB2	H	2.772	0.020
164	1	15	ASP	HB3	H	3.113	0.020
165	1	15	ASP	C	C	176.755	0.300
166	1	15	ASP	CA	C	57.465	0.300
167	1	15	ASP	CB	C	41.254	0.300
168	1	15	ASP	N	N	120.190	0.300
169	1	16	ARG	H	H	8.464	0.020
170	1	16	ARG	HA	H	4.596	0.020
171	1	16	ARG	HB2	H	1.770	0.020
172	1	16	ARG	HB3	H	1.844	0.020
173	1	16	ARG	HG2	H	1.527	0.020
174	1	16	ARG	HD2	H	3.070	0.020
175	1	16	ARG	HD3	H	3.070	0.020
176	1	16	ARG	C	C	172.888	0.300
177	1	16	ARG	CA	C	55.790	0.300
178	1	16	ARG	CB	C	33.698	0.300
179	1	16	ARG	CG	C	26.874	0.300
180	1	16	ARG	CD	C	43.355	0.300
181	1	16	ARG	N	N	117.393	0.300
182	1	17	ALA	H	H	8.091	0.020
183	1	17	ALA	HA	H	4.977	0.020
184	1	17	ALA	HB1	H	0.876	0.020
185	1	17	ALA	HB2	H	0.876	0.020
186	1	17	ALA	HB3	H	0.876	0.020
187	1	17	ALA	C	C	177.015	0.300
188	1	17	ALA	CA	C	50.954	0.300
189	1	17	ALA	CB	C	23.636	0.300
190	1	17	ALA	N	N	122.430	0.300
191	1	18	THR	H	H	8.598	0.020
192	1	18	THR	HA	H	4.514	0.020
193	1	18	THR	HB	H	3.919	0.020
194	1	18	THR	HG21	H	1.103	0.020
195	1	18	THR	HG22	H	1.103	0.020
196	1	18	THR	HG23	H	1.103	0.020
197	1	18	THR	C	C	172.369	0.300
198	1	18	THR	CA	C	60.723	0.300
199	1	18	THR	CB	C	71.346	0.300
200	1	18	THR	CG2	C	21.490	0.300
201	1	18	THR	N	N	115.386	0.300
202	1	19	TYR	HA	H	4.761	0.020
203	1	19	TYR	HB2	H	2.709	0.020
204	1	19	TYR	HB3	H	2.894	0.020
205	1	19	TYR	HD1	H	6.987	0.020
206	1	19	TYR	HD2	H	6.987	0.020
207	1	19	TYR	C	C	173.828	0.300
208	1	19	TYR	CA	C	56.854	0.300
209	1	19	TYR	CB	C	40.143	0.300
210	1	19	TYR	CD1	C	133.189	0.300
211	1	19	TYR	CD2	C	133.189	0.300
212	1	19	TYR	CE1	C	120.000	0.300
213	1	19	TYR	CE2	C	120.000	0.300
214	1	20	ASN	H	H	7.499	0.020
215	1	20	ASN	HA	H	4.630	0.020
216	1	20	ASN	HB2	H	2.397	0.020
217	1	20	ASN	HB3	H	3.058	0.020
218	1	20	ASN	C	C	174.227	0.300
219	1	20	ASN	CA	C	51.409	0.300
220	1	20	ASN	CB	C	39.697	0.300
221	1	20	ASN	N	N	126.345	0.300
222	1	21	GLU	H	H	8.899	0.020
223	1	21	GLU	HA	H	3.761	0.020
224	1	21	GLU	HB2	H	2.035	0.020
225	1	21	GLU	HB3	H	2.058	0.020
226	1	21	GLU	HG2	H	2.286	0.020
227	1	21	GLU	HG3	H	2.318	0.020
228	1	21	GLU	C	C	177.451	0.300
229	1	21	GLU	CA	C	58.187	0.300
230	1	21	GLU	CB	C	29.379	0.300
231	1	21	GLU	CG	C	35.780	0.300
232	1	21	GLU	N	N	124.620	0.300
233	1	22	LYS	H	H	8.087	0.020
234	1	22	LYS	HA	H	4.113	0.020
235	1	22	LYS	HB2	H	1.831	0.020
236	1	22	LYS	HB3	H	1.905	0.020
237	1	22	LYS	HG2	H	1.348	0.020
238	1	22	LYS	HG3	H	1.457	0.020
239	1	22	LYS	HD2	H	1.633	0.020
240	1	22	LYS	HD3	H	1.633	0.020
241	1	22	LYS	HE2	H	2.942	0.020
242	1	22	LYS	HE3	H	2.942	0.020
243	1	22	LYS	C	C	178.376	0.300
244	1	22	LYS	CA	C	58.163	0.300
245	1	22	LYS	CB	C	31.965	0.300
246	1	22	LYS	CG	C	24.940	0.300
247	1	22	LYS	CD	C	28.897	0.300
248	1	22	LYS	CE	C	42.006	0.300
249	1	22	LYS	N	N	117.778	0.300
250	1	23	THR	H	H	7.339	0.020
251	1	23	THR	HA	H	4.248	0.020
252	1	23	THR	HB	H	4.203	0.020
253	1	23	THR	HG21	H	1.077	0.020
254	1	23	THR	HG22	H	1.077	0.020
255	1	23	THR	HG23	H	1.077	0.020
256	1	23	THR	C	C	176.356	0.300
257	1	23	THR	CA	C	61.144	0.300
258	1	23	THR	CB	C	70.031	0.300
259	1	23	THR	CG2	C	21.230	0.300
260	1	23	THR	N	N	106.008	0.300
261	1	24	GLY	H	H	8.298	0.020
262	1	24	GLY	HA2	H	3.737	0.020
263	1	24	GLY	HA3	H	4.052	0.020
264	1	24	GLY	C	C	173.882	0.300
265	1	24	GLY	CA	C	45.654	0.300
266	1	24	GLY	N	N	110.921	0.300
267	1	25	LEU	H	H	7.408	0.020
268	1	25	LEU	HA	H	4.735	0.020
269	1	25	LEU	HB2	H	1.209	0.020
270	1	25	LEU	HB3	H	1.543	0.020
271	1	25	LEU	HG	H	1.452	0.020
272	1	25	LEU	HD11	H	0.819	0.020
273	1	25	LEU	HD12	H	0.819	0.020
274	1	25	LEU	HD13	H	0.819	0.020
275	1	25	LEU	HD21	H	0.744	0.020
276	1	25	LEU	HD22	H	0.744	0.020
277	1	25	LEU	HD23	H	0.744	0.020
278	1	25	LEU	C	C	177.414	0.300
279	1	25	LEU	CA	C	54.170	0.300
280	1	25	LEU	CB	C	43.240	0.300
281	1	25	LEU	CG	C	26.378	0.300
282	1	25	LEU	CD1	C	23.097	0.300
283	1	25	LEU	CD2	C	24.769	0.300
284	1	25	LEU	N	N	119.584	0.300
285	1	26	THR	H	H	8.362	0.020
286	1	26	THR	HA	H	4.854	0.020
287	1	26	THR	HB	H	3.740	0.020
288	1	26	THR	HG21	H	0.327	0.020
289	1	26	THR	HG22	H	0.327	0.020
290	1	26	THR	HG23	H	0.327	0.020
291	1	26	THR	C	C	172.693	0.300
292	1	26	THR	CA	C	61.935	0.300
293	1	26	THR	CB	C	69.783	0.300
294	1	26	THR	CG2	C	20.922	0.300
295	1	26	THR	N	N	120.843	0.300
296	1	27	THR	H	H	8.529	0.020
297	1	27	THR	HA	H	5.024	0.020
298	1	27	THR	HB	H	3.782	0.020
299	1	27	THR	HG21	H	1.005	0.020
300	1	27	THR	HG22	H	1.005	0.020
301	1	27	THR	HG23	H	1.005	0.020
302	1	27	THR	C	C	173.564	0.300
303	1	27	THR	CA	C	61.249	0.300
304	1	27	THR	CB	C	69.912	0.300
305	1	27	THR	CG2	C	20.526	0.300
306	1	27	THR	N	N	121.525	0.300
307	1	28	TYR	H	H	9.622	0.020
308	1	28	TYR	HA	H	5.208	0.020
309	1	28	TYR	HB2	H	2.644	0.020
310	1	28	TYR	HB3	H	2.772	0.020
311	1	28	TYR	HD1	H	6.469	0.020
312	1	28	TYR	HD2	H	6.469	0.020
313	1	28	TYR	C	C	175.375	0.300
314	1	28	TYR	CA	C	56.330	0.300
315	1	28	TYR	CB	C	40.166	0.300
316	1	28	TYR	CD1	C	133.739	0.300
317	1	28	TYR	CD2	C	133.739	0.300
318	1	28	TYR	CE1	C	120.000	0.300
319	1	28	TYR	CE2	C	120.000	0.300
320	1	28	TYR	N	N	129.170	0.300
321	1	29	THR	H	H	8.964	0.020
322	1	29	THR	HA	H	5.049	0.020
323	1	29	THR	HB	H	4.073	0.020
324	1	29	THR	HG21	H	1.125	0.020
325	1	29	THR	HG22	H	1.125	0.020
326	1	29	THR	HG23	H	1.125	0.020
327	1	29	THR	C	C	173.406	0.300
328	1	29	THR	CA	C	60.727	0.300
329	1	29	THR	CB	C	72.678	0.300
330	1	29	THR	CG2	C	22.319	0.300
331	1	29	THR	N	N	113.921	0.300
332	1	30	GLY	H	H	8.164	0.020
333	1	30	GLY	HA2	H	3.615	0.020
334	1	30	GLY	HA3	H	4.366	0.020
335	1	30	GLY	C	C	172.585	0.300
336	1	30	GLY	CA	C	46.669	0.300
337	1	30	GLY	N	N	110.042	0.300
338	1	31	ASN	H	H	9.415	0.020
339	1	31	ASN	HA	H	4.303	0.020
340	1	31	ASN	HB2	H	2.583	0.020
341	1	31	ASN	HB3	H	2.864	0.020
342	1	31	ASN	HD21	H	7.782	0.020
343	1	31	ASN	HD22	H	6.722	0.020
344	1	31	ASN	C	C	173.856	0.300
345	1	31	ASN	CA	C	53.913	0.300
346	1	31	ASN	CB	C	37.782	0.300
347	1	31	ASN	N	N	123.796	0.300
348	1	31	ASN	ND2	N	112.310	0.300
349	1	32	VAL	H	H	8.315	0.020
350	1	32	VAL	HA	H	4.600	0.020
351	1	32	VAL	HB	H	1.804	0.020
352	1	32	VAL	HG11	H	0.768	0.020
353	1	32	VAL	HG12	H	0.768	0.020
354	1	32	VAL	HG13	H	0.768	0.020
355	1	32	VAL	HG21	H	0.840	0.020
356	1	32	VAL	HG22	H	0.840	0.020
357	1	32	VAL	HG23	H	0.840	0.020
358	1	32	VAL	C	C	177.166	0.300
359	1	32	VAL	CA	C	62.974	0.300
360	1	32	VAL	CB	C	31.483	0.300
361	1	32	VAL	CG1	C	24.638	0.300
362	1	32	VAL	CG2	C	23.231	0.300
363	1	32	VAL	N	N	120.626	0.300
364	1	33	VAL	H	H	8.835	0.020
365	1	33	VAL	HA	H	4.960	0.020
366	1	33	VAL	HB	H	1.888	0.020
367	1	33	VAL	HG11	H	0.832	0.020
368	1	33	VAL	HG12	H	0.832	0.020
369	1	33	VAL	HG13	H	0.832	0.020
370	1	33	VAL	HG21	H	0.986	0.020
371	1	33	VAL	HG22	H	0.986	0.020
372	1	33	VAL	HG23	H	0.986	0.020
373	1	33	VAL	C	C	175.864	0.300
374	1	33	VAL	CA	C	61.289	0.300
375	1	33	VAL	CB	C	34.724	0.300
376	1	33	VAL	CG1	C	21.495	0.300
377	1	33	VAL	CG2	C	21.298	0.300
378	1	33	VAL	N	N	127.327	0.300
379	1	34	ILE	H	H	9.436	0.020
380	1	34	ILE	HA	H	5.178	0.020
381	1	34	ILE	HB	H	1.737	0.020
382	1	34	ILE	HG12	H	0.957	0.020
383	1	34	ILE	HG13	H	1.523	0.020
384	1	34	ILE	HG21	H	0.800	0.020
385	1	34	ILE	HG22	H	0.800	0.020
386	1	34	ILE	HG23	H	0.800	0.020
387	1	34	ILE	HD11	H	0.771	0.020
388	1	34	ILE	HD12	H	0.771	0.020
389	1	34	ILE	HD13	H	0.771	0.020
390	1	34	ILE	C	C	174.445	0.300
391	1	34	ILE	CA	C	58.815	0.300
392	1	34	ILE	CB	C	40.720	0.300
393	1	34	ILE	CG1	C	28.645	0.300
394	1	34	ILE	CG2	C	16.958	0.300
395	1	34	ILE	CD1	C	14.834	0.300
396	1	34	ILE	N	N	127.111	0.300
397	1	35	GLU	H	H	8.869	0.020
398	1	35	GLU	HA	H	5.267	0.020
399	1	35	GLU	HB2	H	1.859	0.020
400	1	35	GLU	HB3	H	2.037	0.020
401	1	35	GLU	HG2	H	2.226	0.020
402	1	35	GLU	HG3	H	2.102	0.020
403	1	35	GLU	C	C	175.214	0.300
404	1	35	GLU	CA	C	54.767	0.300
405	1	35	GLU	CB	C	33.917	0.300
406	1	35	GLU	CG	C	37.343	0.300
407	1	35	GLU	N	N	124.100	0.300
408	1	36	GLN	H	H	8.987	0.020
409	1	36	GLN	HA	H	4.612	0.020
410	1	36	GLN	HB2	H	1.948	0.020
411	1	36	GLN	HB3	H	2.095	0.020
412	1	36	GLN	HG2	H	2.182	0.020
413	1	36	GLN	HG3	H	2.334	0.020
414	1	36	GLN	HE21	H	7.634	0.020
415	1	36	GLN	HE22	H	6.449	0.020
416	1	36	GLN	C	C	175.286	0.300
417	1	36	GLN	CA	C	54.64	0.300
418	1	36	GLN	CB	C	29.324	0.300
419	1	36	GLN	CG	C	33.678	0.300
420	1	36	GLN	N	N	125.876	0.300
421	1	36	GLN	NE2	N	108.346	0.300
422	1	37	GLY	H	H	9.128	0.020
423	1	37	GLY	CA	C	46.770	0.300
424	1	37	GLY	N	N	116.443	0.300
425	1	38	THR	HA	H	4.306	0.020
426	1	38	THR	HB	H	4.526	0.020
427	1	38	THR	HG21	H	1.333	0.020
428	1	38	THR	HG22	H	1.333	0.020
429	1	38	THR	HG23	H	1.333	0.020
430	1	38	THR	C	C	173.925	0.300
431	1	38	THR	CA	C	62.459	0.300
432	1	38	THR	CB	C	69.372	0.300
433	1	38	THR	CG2	C	21.974	0.300
434	1	39	MET	H	H	8.252	0.020
435	1	39	MET	HA	H	5.251	0.020
436	1	39	MET	HE1	H	1.869	0.020
437	1	39	MET	HE2	H	1.869	0.020
438	1	39	MET	HE3	H	1.869	0.020
439	1	39	MET	C	C	174.882	0.300
440	1	39	MET	CA	C	55.164	0.300
441	1	39	MET	CB	C	33.431	0.300
442	1	39	MET	CE	C	16.828	0.300
443	1	39	MET	N	N	125.222	0.300
444	1	40	LYS	H	H	8.792	0.020
445	1	40	LYS	HA	H	5.428	0.020
446	1	40	LYS	HB2	H	1.629	0.020
447	1	40	LYS	HB3	H	1.888	0.020
448	1	40	LYS	HG2	H	1.373	0.020
449	1	40	LYS	HG3	H	1.373	0.020
450	1	40	LYS	HD2	H	1.535	0.020
451	1	40	LYS	HD3	H	1.535	0.020
452	1	40	LYS	HE2	H	2.780	0.020
453	1	40	LYS	HE3	H	2.780	0.020
454	1	40	LYS	C	C	174.832	0.300
455	1	40	LYS	CA	C	54.818	0.300
456	1	40	LYS	CB	C	36.010	0.300
457	1	40	LYS	CG	C	25.110	0.300
458	1	40	LYS	CD	C	29.541	0.300
459	1	40	LYS	CE	C	42.078	0.300
460	1	40	LYS	N	N	127.455	0.300
461	1	41	LEU	H	H	9.206	0.020
462	1	41	LEU	HA	H	5.427	0.020
463	1	41	LEU	HB2	H	1.396	0.020
464	1	41	LEU	HB3	H	1.520	0.020
465	1	41	LEU	HG	H	1.531	0.020
466	1	41	LEU	HD11	H	0.643	0.020
467	1	41	LEU	HD12	H	0.643	0.020
468	1	41	LEU	HD13	H	0.643	0.020
469	1	41	LEU	HD21	H	0.616	0.020
470	1	41	LEU	HD22	H	0.616	0.020
471	1	41	LEU	HD23	H	0.616	0.020
472	1	41	LEU	C	C	174.519	0.300
473	1	41	LEU	CA	C	54.281	0.300
474	1	41	LEU	CB	C	46.229	0.300
475	1	41	LEU	CG	C	27.523	0.300
476	1	41	LEU	CD1	C	25.723	0.300
477	1	41	LEU	CD2	C	25.038	0.300
478	1	41	LEU	N	N	128.764	0.300
479	1	42	GLN	H	H	9.296	0.020
480	1	42	GLN	HA	H	5.485	0.020
481	1	42	GLN	HB2	H	1.919	0.020
482	1	42	GLN	HB3	H	2.241	0.020
483	1	42	GLN	HG2	H	2.373	0.020
484	1	42	GLN	HG3	H	2.373	0.020
485	1	42	GLN	C	C	174.573	0.300
486	1	42	GLN	CA	C	54.761	0.300
487	1	42	GLN	CB	C	32.836	0.300
488	1	42	GLN	CG	C	35.086	0.300
489	1	42	GLN	N	N	123.637	0.300
490	1	43	ALA	H	H	8.919	0.020
491	1	43	ALA	HA	H	4.708	0.020
492	1	43	ALA	HB1	H	1.383	0.020
493	1	43	ALA	HB2	H	1.383	0.020
494	1	43	ALA	HB3	H	1.383	0.020
495	1	43	ALA	C	C	174.839	0.300
496	1	43	ALA	CA	C	51.418	0.300
497	1	43	ALA	CB	C	24.037	0.300
498	1	43	ALA	N	N	125.000	0.300
499	1	44	ASP	H	H	8.740	0.020
500	1	44	ASP	HA	H	4.959	0.020
501	1	44	ASP	HB2	H	2.758	0.020
502	1	44	ASP	HB3	H	2.864	0.020
503	1	44	ASP	C	C	176.572	0.300
504	1	44	ASP	CA	C	56.708	0.300
505	1	44	ASP	CB	C	42.124	0.300
506	1	44	ASP	N	N	118.099	0.300
507	1	45	SER	H	H	8.028	0.020
508	1	45	SER	HA	H	5.459	0.020
509	1	45	SER	HB2	H	3.741	0.020
510	1	45	SER	HB3	H	3.710	0.020
511	1	45	SER	C	C	173.190	0.300
512	1	45	SER	CA	C	56.616	0.300
513	1	45	SER	CB	C	65.588	0.300
514	1	45	SER	N	N	110.314	0.300
515	1	46	ILE	H	H	9.458	0.020
516	1	46	ILE	HA	H	5.323	0.020
517	1	46	ILE	HB	H	1.795	0.020
518	1	46	ILE	HG12	H	1.024	0.020
519	1	46	ILE	HG13	H	1.141	0.020
520	1	46	ILE	HG21	H	0.817	0.020
521	1	46	ILE	HG22	H	0.817	0.020
522	1	46	ILE	HG23	H	0.817	0.020
523	1	46	ILE	HD11	H	0.688	0.020
524	1	46	ILE	HD12	H	0.688	0.020
525	1	46	ILE	HD13	H	0.688	0.020
526	1	46	ILE	C	C	174.001	0.300
527	1	46	ILE	CA	C	59.250	0.300
528	1	46	ILE	CB	C	42.537	0.300
529	1	46	ILE	CG1	C	28.318	0.300
530	1	46	ILE	CG2	C	18.456	0.300
531	1	46	ILE	CD1	C	14.155	0.300
532	1	46	ILE	N	N	119.710	0.300
533	1	47	VAL	H	H	8.833	0.020
534	1	47	VAL	HA	H	4.869	0.020
535	1	47	VAL	HB	H	1.866	0.020
536	1	47	VAL	HG11	H	0.830	0.020
537	1	47	VAL	HG12	H	0.830	0.020
538	1	47	VAL	HG13	H	0.830	0.020
539	1	47	VAL	HG21	H	0.987	0.020
540	1	47	VAL	HG22	H	0.987	0.020
541	1	47	VAL	HG23	H	0.987	0.020
542	1	47	VAL	C	C	175.675	0.300
543	1	47	VAL	CA	C	61.108	0.300
544	1	47	VAL	CB	C	34.133	0.300
545	1	47	VAL	CG1	C	20.858	0.300
546	1	47	VAL	CG2	C	21.424	0.300
547	1	47	VAL	N	N	125.083	0.300
548	1	48	ALA	H	H	9.038	0.020
549	1	48	ALA	HA	H	5.394	0.020
550	1	48	ALA	HB1	H	1.359	0.020
551	1	48	ALA	HB2	H	1.359	0.020
552	1	48	ALA	HB3	H	1.359	0.020
553	1	48	ALA	C	C	175.912	0.300
554	1	48	ALA	CA	C	50.391	0.300
555	1	48	ALA	CB	C	22.318	0.300
556	1	48	ALA	N	N	132.130	0.300
557	1	49	THR	H	H	8.800	0.020
558	1	49	THR	HA	H	4.651	0.020
559	1	49	THR	HB	H	4.206	0.020
560	1	49	THR	HG21	H	1.156	0.020
561	1	49	THR	HG22	H	1.156	0.020
562	1	49	THR	HG23	H	1.156	0.020
563	1	49	THR	C	C	173.882	0.300
564	1	49	THR	CA	C	60.863	0.300
565	1	49	THR	CB	C	70.301	0.300
566	1	49	THR	CG2	C	21.454	0.300
567	1	49	THR	N	N	115.293	0.300
568	1	50	LEU	H	H	8.803	0.020
569	1	50	LEU	HA	H	5.234	0.020
570	1	50	LEU	HB2	H	1.362	0.020
571	1	50	LEU	HB3	H	1.707	0.020
572	1	50	LEU	HG	H	1.571	0.020
573	1	50	LEU	HD11	H	0.534	0.020
574	1	50	LEU	HD12	H	0.534	0.020
575	1	50	LEU	HD13	H	0.534	0.020
576	1	50	LEU	HD21	H	0.722	0.020
577	1	50	LEU	HD22	H	0.722	0.020
578	1	50	LEU	HD23	H	0.722	0.020
579	1	50	LEU	C	C	177.624	0.300
580	1	50	LEU	CA	C	53.439	0.300
581	1	50	LEU	CB	C	44.666	0.300
582	1	50	LEU	CG	C	27.148	0.300
583	1	50	LEU	CD1	C	23.266	0.300
584	1	50	LEU	CD2	C	25.211	0.300
585	1	50	LEU	N	N	125.140	0.300
586	1	51	ASN	H	H	8.504	0.020
587	1	51	ASN	HA	H	4.869	0.020
588	1	51	ASN	HB2	H	3.588	0.020
589	1	51	ASN	HB3	H	2.739	0.020
590	1	51	ASN	HD21	H	8.091	0.020
591	1	51	ASN	HD22	H	7.971	0.020
592	1	51	ASN	C	C	178.603	0.300
593	1	51	ASN	CA	C	50.791	0.300
594	1	51	ASN	CB	C	38.990	0.300
595	1	51	ASN	N	N	117.937	0.300
596	1	51	ASN	ND2	N	113.782	0.300
597	1	52	SER	HA	H	4.535	0.020
598	1	52	SER	HB2	H	3.924	0.020
599	1	52	SER	HB3	H	4.005	0.020
600	1	52	SER	C	C	175.297	0.300
601	1	52	SER	CA	C	60.396	0.300
602	1	52	SER	CB	C	62.582	0.300
603	1	53	LYS	H	H	7.575	0.020
604	1	53	LYS	HA	H	4.301	0.020
605	1	53	LYS	HB2	H	1.564	0.020
606	1	53	LYS	HB3	H	1.915	0.020
607	1	53	LYS	HG2	H	1.314	0.020
608	1	53	LYS	HG3	H	1.314	0.020
609	1	53	LYS	HD2	H	2.100	0.020
610	1	53	LYS	HD3	H	2.100	0.020
611	1	53	LYS	HE2	H	2.880	0.020
612	1	53	LYS	HE3	H	2.880	0.020
613	1	53	LYS	C	C	175.308	0.300
614	1	53	LYS	CA	C	55.815	0.300
615	1	53	LYS	CB	C	31.780	0.300
616	1	53	LYS	CG	C	25.005	0.300
617	1	53	LYS	CD	C	29.001	0.300
618	1	53	LYS	CE	C	41.985	0.300
619	1	53	LYS	N	N	121.247	0.300
620	1	54	ARG	H	H	8.247	0.020
621	1	54	ARG	HA	H	3.589	0.020
622	1	54	ARG	HB2	H	2.021	0.020
623	1	54	ARG	HB3	H	2.186	0.020
624	1	54	ARG	HG2	H	1.505	0.020
625	1	54	ARG	HG3	H	1.505	0.020
626	1	54	ARG	HD2	H	3.134	0.020
627	1	54	ARG	HD3	H	3.134	0.020
628	1	54	ARG	C	C	174.238	0.300
629	1	54	ARG	CA	C	57.983	0.300
630	1	54	ARG	CB	C	25.845	0.300
631	1	54	ARG	CG	C	27.438	0.300
632	1	54	ARG	CD	C	43.267	0.300
633	1	54	ARG	N	N	112.033	0.300
634	1	55	GLU	H	H	7.628	0.020
635	1	55	GLU	HA	H	4.240	0.020
636	1	55	GLU	HB2	H	1.458	0.020
637	1	55	GLU	HB3	H	1.869	0.020
638	1	55	GLU	HG2	H	1.877	0.020
639	1	55	GLU	HG3	H	2.056	0.020
640	1	55	GLU	C	C	176.950	0.300
641	1	55	GLU	CA	C	54.051	0.300
642	1	55	GLU	CB	C	29.834	0.300
643	1	55	GLU	CG	C	35.932	0.300
644	1	55	GLU	N	N	116.025	0.300
645	1	56	ILE	H	H	8.492	0.020
646	1	56	ILE	HA	H	4.040	0.020
647	1	56	ILE	HB	H	1.875	0.020
648	1	56	ILE	HG12	H	1.282	0.020
649	1	56	ILE	HG13	H	1.326	0.020
650	1	56	ILE	HG21	H	0.642	0.020
651	1	56	ILE	HG22	H	0.642	0.020
652	1	56	ILE	HG23	H	0.642	0.020
653	1	56	ILE	HD11	H	0.676	0.020
654	1	56	ILE	HD12	H	0.676	0.020
655	1	56	ILE	HD13	H	0.676	0.020
656	1	56	ILE	C	C	175.254	0.300
657	1	56	ILE	CA	C	60.349	0.300
658	1	56	ILE	CB	C	37.094	0.300
659	1	56	ILE	CG1	C	27.963	0.300
660	1	56	ILE	CG2	C	17.290	0.300
661	1	56	ILE	CD1	C	11.555	0.300
662	1	56	ILE	N	N	119.901	0.300
663	1	57	GLN	H	H	9.113	0.020
664	1	57	GLN	HA	H	4.320	0.020
665	1	57	GLN	HB2	H	1.768	0.020
666	1	57	GLN	HB3	H	1.926	0.020
667	1	57	GLN	HG2	H	2.224	0.020
668	1	57	GLN	HG3	H	2.335	0.020
669	1	57	GLN	HE21	H	7.475	0.020
670	1	57	GLN	HE22	H	6.996	0.020
671	1	57	GLN	C	C	174.278	0.300
672	1	57	GLN	CA	C	57.337	0.300
673	1	57	GLN	CB	C	30.835	0.300
674	1	57	GLN	CG	C	34.055	0.300
675	1	57	GLN	N	N	128.152	0.300
676	1	57	GLN	NE2	N	111.405	0.300
677	1	58	THR	H	H	7.466	0.020
678	1	58	THR	HA	H	5.197	0.020
679	1	58	THR	HB	H	3.882	0.020
680	1	58	THR	HG21	H	1.025	0.020
681	1	58	THR	HG22	H	1.025	0.020
682	1	58	THR	HG23	H	1.025	0.020
683	1	58	THR	C	C	172.758	0.300
684	1	58	THR	CA	C	59.989	0.300
685	1	58	THR	CB	C	71.672	0.300
686	1	58	THR	CG2	C	21.729	0.300
687	1	58	THR	N	N	108.871	0.300
688	1	59	ILE	H	H	8.830	0.020
689	1	59	ILE	HA	H	4.740	0.020
690	1	59	ILE	HB	H	1.896	0.020
691	1	59	ILE	HG12	H	1.020	0.020
692	1	59	ILE	HG13	H	1.479	0.020
693	1	59	ILE	HG21	H	0.867	0.020
694	1	59	ILE	HG22	H	0.867	0.020
695	1	59	ILE	HG23	H	0.867	0.020
696	1	59	ILE	HD11	H	0.798	0.020
697	1	59	ILE	HD12	H	0.798	0.020
698	1	59	ILE	HD13	H	0.798	0.020
699	1	59	ILE	C	C	174.094	0.300
700	1	59	ILE	CA	C	59.321	0.300
701	1	59	ILE	CB	C	41.773	0.300
702	1	59	ILE	CG1	C	27.916	0.300
703	1	59	ILE	CG2	C	18.057	0.300
704	1	59	ILE	CD1	C	13.856	0.300
705	1	59	ILE	N	N	122.663	0.300
706	1	60	THR	H	H	8.779	0.020
707	1	60	THR	HA	H	4.957	0.020
708	1	60	THR	HB	H	4.018	0.020
709	1	60	THR	HG21	H	1.102	0.020
710	1	60	THR	HG22	H	1.102	0.020
711	1	60	THR	HG23	H	1.102	0.020
712	1	60	THR	C	C	173.084	0.300
713	1	60	THR	CA	C	62.653	0.300
714	1	60	THR	CB	C	69.405	0.300
715	1	60	THR	CG2	C	20.917	0.300
716	1	60	THR	N	N	122.488	0.300
717	1	61	ALA	H	H	10.314	0.020
718	1	61	ALA	HA	H	5.395	0.020
719	1	61	ALA	HB1	H	1.323	0.020
720	1	61	ALA	HB2	H	1.323	0.020
721	1	61	ALA	HB3	H	1.323	0.020
722	1	61	ALA	C	C	175.260	0.300
723	1	61	ALA	CA	C	50.075	0.300
724	1	61	ALA	CB	C	22.577	0.300
725	1	61	ALA	N	N	134.233	0.300
726	1	62	LYS	H	H	8.698	0.020
727	1	62	LYS	HA	H	5.552	0.020
728	1	62	LYS	HB2	H	1.729	0.020
729	1	62	LYS	HB3	H	1.895	0.020
730	1	62	LYS	HG2	H	1.456	0.020
731	1	62	LYS	HG3	H	1.456	0.020
732	1	62	LYS	HD2	H	1.682	0.020
733	1	62	LYS	HD3	H	1.682	0.020
734	1	62	LYS	HE2	H	2.962	0.020
735	1	62	LYS	HE3	H	2.962	0.020
736	1	62	LYS	C	C	176.359	0.300
737	1	62	LYS	CA	C	54.440	0.300
738	1	62	LYS	CB	C	35.920	0.300
739	1	62	LYS	CG	C	25.074	0.300
740	1	62	LYS	CD	C	29.122	0.300
741	1	62	LYS	CE	C	42.258	0.300
742	1	62	LYS	N	N	120.259	0.300
743	1	63	GLY	H	H	8.607	0.020
744	1	63	GLY	HA2	H	3.741	0.020
745	1	63	GLY	HA3	H	4.458	0.020
746	1	63	GLY	C	C	171.213	0.300
747	1	63	GLY	CA	C	45.129	0.300
748	1	63	GLY	N	N	110.145	0.300
749	1	64	ARG	H	H	8.687	0.020
750	1	64	ARG	HA	H	4.937	0.020
751	1	64	ARG	HB2	H	1.971	0.020
752	1	64	ARG	HB3	H	1.971	0.020
753	1	64	ARG	HG2	H	1.519	0.020
754	1	64	ARG	HG3	H	1.519	0.020
755	1	64	ARG	HD2	H	3.210	0.020
756	1	64	ARG	HD3	H	3.210	0.020
757	1	64	ARG	C	C	173.519	0.300
758	1	64	ARG	CA	C	52.957	0.300
759	1	64	ARG	CB	C	30.423	0.300
760	1	64	ARG	CG	C	26.799	0.300
761	1	64	ARG	CD	C	43.491	0.300
762	1	64	ARG	N	N	118.877	0.300
763	1	65	PRO	HA	H	4.419	0.020
764	1	65	PRO	HB2	H	2.081	0.020
765	1	65	PRO	HB3	H	2.272	0.020
766	1	65	PRO	HG2	H	1.408	0.020
767	1	65	PRO	HG3	H	1.895	0.020
768	1	65	PRO	HD2	H	3.457	0.020
769	1	65	PRO	HD3	H	3.457	0.020
770	1	65	PRO	C	C	178.819	0.300
771	1	65	PRO	CA	C	62.784	0.300
772	1	65	PRO	CB	C	32.728	0.300
773	1	65	PRO	CG	C	23.122	0.300
774	1	65	PRO	CD	C	50.149	0.300
775	1	66	SER	H	H	8.244	0.020
776	1	66	SER	HA	H	4.707	0.020
777	1	66	SER	HB2	H	3.642	0.020
778	1	66	SER	HB3	H	3.718	0.020
779	1	66	SER	C	C	173.774	0.300
780	1	66	SER	CA	C	59.364	0.300
781	1	66	SER	CB	C	63.743	0.300
782	1	66	SER	N	N	113.066	0.300
783	1	67	LYS	H	H	8.241	0.020
784	1	67	LYS	HA	H	5.425	0.020
785	1	67	LYS	HB2	H	1.644	0.020
786	1	67	LYS	HB3	H	1.927	0.020
787	1	67	LYS	HG2	H	1.354	0.020
788	1	67	LYS	HG3	H	1.354	0.020
789	1	67	LYS	HD2	H	1.561	0.020
790	1	67	LYS	HD3	H	1.561	0.020
791	1	67	LYS	HE2	H	2.804	0.020
792	1	67	LYS	HE3	H	2.816	0.020
793	1	67	LYS	C	C	174.767	0.300
794	1	67	LYS	CA	C	55.196	0.300
795	1	67	LYS	CB	C	37.371	0.300
796	1	67	LYS	CG	C	25.299	0.300
797	1	67	LYS	CD	C	29.678	0.300
798	1	67	LYS	CE	C	42.226	0.300
799	1	67	LYS	N	N	120.746	0.300
800	1	68	PHE	H	H	8.958	0.020
801	1	68	PHE	HA	H	5.926	0.020
802	1	68	PHE	HB2	H	2.500	0.020
803	1	68	PHE	HB3	H	3.209	0.020
804	1	68	PHE	HD1	H	6.622	0.020
805	1	68	PHE	HD2	H	6.622	0.020
806	1	68	PHE	HE1	H	6.500	0.020
807	1	68	PHE	HE2	H	6.500	0.020
808	1	68	PHE	HZ	H	6.141	0.020
809	1	68	PHE	C	C	173.185	0.300
810	1	68	PHE	CA	C	55.145	0.300
811	1	68	PHE	CB	C	43.967	0.300
812	1	68	PHE	CZ	C	128.812	0.300
813	1	68	PHE	N	N	119.387	0.300
814	1	69	GLN	H	H	8.826	0.020
815	1	69	GLN	HA	H	4.980	0.020
816	1	69	GLN	HB2	H	1.903	0.020
817	1	69	GLN	HB3	H	1.999	0.020
818	1	69	GLN	HG2	H	2.140	0.020
819	1	69	GLN	HG3	H	2.242	0.020
820	1	69	GLN	HE21	H	7.387	0.020
821	1	69	GLN	HE22	H	6.843	0.020
822	1	69	GLN	C	C	173.784	0.300
823	1	69	GLN	CA	C	54.151	0.300
824	1	69	GLN	CB	C	33.399	0.300
825	1	69	GLN	CG	C	33.756	0.300
826	1	69	GLN	N	N	119.168	0.300
827	1	69	GLN	NE2	N	110.990	0.300
828	1	70	GLN	H	H	8.863	0.020
829	1	70	GLN	HA	H	4.691	0.020
830	1	70	GLN	HB2	H	1.948	0.020
831	1	70	GLN	HB3	H	1.948	0.020
832	1	70	GLN	HG2	H	2.166	0.020
833	1	70	GLN	HG3	H	2.166	0.020
834	1	70	GLN	HE21	H	7.468	0.020
835	1	70	GLN	HE22	H	6.911	0.020
836	1	70	GLN	C	C	173.838	0.300
837	1	70	GLN	CA	C	55.307	0.300
838	1	70	GLN	CB	C	31.436	0.300
839	1	70	GLN	CG	C	33.391	0.300
840	1	70	GLN	N	N	119.413	0.300
841	1	70	GLN	NE2	N	109.944	0.300
842	1	71	GLN	H	H	8.373	0.020
843	1	71	GLN	HA	H	4.505	0.020
844	1	71	GLN	HB2	H	1.958	0.020
845	1	71	GLN	HB3	H	2.170	0.020
846	1	71	GLN	HG2	H	2.291	0.020
847	1	71	GLN	HG3	H	2.340	0.020
848	1	71	GLN	HE21	H	7.413	0.020
849	1	71	GLN	HE22	H	6.758	0.020
850	1	71	GLN	C	C	175.098	0.300
851	1	71	GLN	CA	C	56.201	0.300
852	1	71	GLN	CB	C	28.836	0.300
853	1	71	GLN	CG	C	33.770	0.300
854	1	71	GLN	N	N	126.588	0.300
855	1	71	GLN	NE2	N	110.700	0.300
856	1	72	ILE	H	H	8.976	0.020
857	1	72	ILE	HA	H	3.958	0.020
858	1	72	ILE	HB	H	1.772	0.020
859	1	72	ILE	HG12	H	1.471	0.020
860	1	72	ILE	HG13	H	1.597	0.020
861	1	72	ILE	HG21	H	0.906	0.020
862	1	72	ILE	HG22	H	0.906	0.020
863	1	72	ILE	HG23	H	0.906	0.020
864	1	72	ILE	HD11	H	0.831	0.020
865	1	72	ILE	HD12	H	0.831	0.020
866	1	72	ILE	HD13	H	0.831	0.020
867	1	72	ILE	C	C	175.918	0.300
868	1	72	ILE	CA	C	63.460	0.300
869	1	72	ILE	CB	C	38.613	0.300
870	1	72	ILE	CG1	C	28.004	0.300
871	1	72	ILE	CG2	C	17.891	0.300
872	1	72	ILE	CD1	C	13.473	0.300
873	1	72	ILE	N	N	126.708	0.300
874	1	73	SER	H	H	7.647	0.020
875	1	73	SER	HA	H	4.539	0.020
876	1	73	SER	HB2	H	4.072	0.020
877	1	73	SER	HB3	H	4.011	0.020
878	1	73	SER	C	C	174.627	0.300
879	1	73	SER	CA	C	56.839	0.300
880	1	73	SER	CB	C	64.585	0.300
881	1	73	SER	N	N	110.111	0.300
882	1	74	ALA	HA	H	4.085	0.020
883	1	74	ALA	HB1	H	1.409	0.020
884	1	74	ALA	HB2	H	1.409	0.020
885	1	74	ALA	HB3	H	1.409	0.020
886	1	74	ALA	C	C	178.387	0.300
887	1	74	ALA	CA	C	54.807	0.300
888	1	74	ALA	CB	C	18.178	0.300
889	1	75	ASP	H	H	8.270	0.020
890	1	75	ASP	HA	H	4.549	0.020
891	1	75	ASP	HB2	H	2.616	0.020
892	1	75	ASP	HB3	H	2.648	0.020
893	1	75	ASP	C	C	176.420	0.300
894	1	75	ASP	CA	C	54.494	0.300
895	1	75	ASP	CB	C	40.787	0.300
896	1	75	ASP	N	N	113.485	0.300
897	1	76	LYS	H	H	7.552	0.020
898	1	76	LYS	HA	H	4.363	0.020
899	1	76	LYS	HB2	H	1.723	0.020
900	1	76	LYS	HB3	H	1.864	0.020
901	1	76	LYS	HG2	H	1.365	0.020
902	1	76	LYS	HG3	H	1.365	0.020
903	1	76	LYS	HD2	H	1.446	0.020
904	1	76	LYS	HD3	H	1.446	0.020
905	1	76	LYS	HE2	H	3.003	0.020
906	1	76	LYS	HE3	H	3.003	0.020
907	1	76	LYS	C	C	176.485	0.300
908	1	76	LYS	CA	C	56.006	0.300
909	1	76	LYS	CB	C	33.835	0.300
910	1	76	LYS	CG	C	25.272	0.300
911	1	76	LYS	CD	C	28.207	0.300
912	1	76	LYS	CE	C	43.429	0.300
913	1	76	LYS	N	N	117.602	0.300
914	1	77	GLY	H	H	8.205	0.020
915	1	77	GLY	HA2	H	3.832	0.020
916	1	77	GLY	HA3	H	4.020	0.020
917	1	77	GLY	C	C	173.082	0.300
918	1	77	GLY	CA	C	45.370	0.300
919	1	77	GLY	N	N	108.157	0.300
920	1	78	ILE	H	H	8.406	0.020
921	1	78	ILE	HA	H	4.533	0.020
922	1	78	ILE	HB	H	1.740	0.020
923	1	78	ILE	HG12	H	1.013	0.020
924	1	78	ILE	HG13	H	1.028	0.020
925	1	78	ILE	HG21	H	0.761	0.020
926	1	78	ILE	HG22	H	0.761	0.020
927	1	78	ILE	HG23	H	0.761	0.020
928	1	78	ILE	HD11	H	0.753	0.020
929	1	78	ILE	HD12	H	0.753	0.020
930	1	78	ILE	HD13	H	0.753	0.020
931	1	78	ILE	C	C	176.237	0.300
932	1	78	ILE	CA	C	60.710	0.300
933	1	78	ILE	CB	C	40.453	0.300
934	1	78	ILE	CG1	C	28.175	0.300
935	1	78	ILE	CG2	C	17.910	0.300
936	1	78	ILE	CD1	C	13.135	0.300
937	1	78	ILE	N	N	120.708	0.300
938	1	79	ALA	H	H	9.043	0.020
939	1	79	ALA	HA	H	5.145	0.020
940	1	79	ALA	HB1	H	1.363	0.020
941	1	79	ALA	HB2	H	1.363	0.020
942	1	79	ALA	HB3	H	1.363	0.020
943	1	79	ALA	C	C	176.248	0.300
944	1	79	ALA	CA	C	50.605	0.300
945	1	79	ALA	CB	C	20.734	0.300
946	1	79	ALA	N	N	130.049	0.300
947	1	80	ARG	H	H	8.724	0.020
948	1	80	ARG	HA	H	4.552	0.020
949	1	80	ARG	HB2	H	1.551	0.020
950	1	80	ARG	HB3	H	1.707	0.020
951	1	80	ARG	HG2	H	0.783	0.020
952	1	80	ARG	HG3	H	0.892	0.020
953	1	80	ARG	HD2	H	2.977	0.020
954	1	80	ARG	HD3	H	2.977	0.020
955	1	80	ARG	C	C	173.784	0.300
956	1	80	ARG	CA	C	54.170	0.300
957	1	80	ARG	CB	C	33.914	0.300
958	1	80	ARG	CG	C	28.157	0.300
959	1	80	ARG	CD	C	43.239	0.300
960	1	80	ARG	N	N	117.282	0.300
961	1	81	GLY	H	H	7.946	0.020
962	1	81	GLY	HA2	H	3.519	0.020
963	1	81	GLY	HA3	H	5.144	0.020
964	1	81	GLY	C	C	171.980	0.300
965	1	81	GLY	CA	C	45.132	0.300
966	1	81	GLY	N	N	106.902	0.300
967	1	82	GLU	H	H	9.101	0.020
968	1	82	GLU	HA	H	5.521	0.020
969	1	82	GLU	HB2	H	2.104	0.020
970	1	82	GLU	HB3	H	2.358	0.020
971	1	82	GLU	HG2	H	2.296	0.020
972	1	82	GLU	C	C	174.357	0.300
973	1	82	GLU	CA	C	54.170	0.300
974	1	82	GLU	CB	C	34.784	0.300
975	1	82	GLU	CG	C	35.856	0.300
976	1	82	GLU	N	N	117.704	0.300
977	1	83	GLY	H	H	8.387	0.020
978	1	83	GLY	HA2	H	3.579	0.020
979	1	83	GLY	HA3	H	4.240	0.020
980	1	83	GLY	C	C	171.980	0.300
981	1	83	GLY	CA	C	45.132	0.300
982	1	83	GLY	N	N	104.482	0.300
983	1	84	GLN	H	H	8.998	0.020
984	1	84	GLN	HA	H	4.508	0.020
985	1	84	GLN	HB2	H	2.331	0.020
986	1	84	GLN	HB3	H	2.454	0.020
987	1	84	GLN	HG2	H	2.595	0.020
988	1	84	GLN	HG3	H	2.634	0.020
989	1	84	GLN	HE21	H	7.728	0.020
990	1	84	GLN	HE22	H	6.824	0.020
991	1	84	GLN	C	C	176.956	0.300
992	1	84	GLN	CA	C	59.621	0.300
993	1	84	GLN	CB	C	28.893	0.300
994	1	84	GLN	CG	C	34.662	0.300
995	1	84	GLN	N	N	124.237	0.300
996	1	84	GLN	NE2	N	111.807	0.300
997	1	85	THR	H	H	8.508	0.020
998	1	85	THR	HA	H	5.363	0.020
999	1	85	THR	HB	H	3.895	0.020
1000	1	85	THR	HG21	H	1.123	0.020
1001	1	85	THR	HG22	H	1.123	0.020
1002	1	85	THR	HG23	H	1.123	0.020
1003	1	85	THR	C	C	173.957	0.300
1004	1	85	THR	CA	C	61.017	0.300
1005	1	85	THR	CB	C	71.129	0.300
1006	1	85	THR	CG2	C	21.444	0.300
1007	1	85	THR	N	N	111.634	0.300
1008	1	86	ILE	H	H	9.319	0.020
1009	1	86	ILE	HA	H	4.957	0.020
1010	1	86	ILE	HB	H	1.558	0.020
1011	1	86	ILE	HG12	H	0.618	0.020
1012	1	86	ILE	HG13	H	0.866	0.020
1013	1	86	ILE	HG21	H	0.575	0.020
1014	1	86	ILE	HG22	H	0.575	0.020
1015	1	86	ILE	HG23	H	0.575	0.020
1016	1	86	ILE	HD11	H	0.692	0.020
1017	1	86	ILE	HD12	H	0.692	0.020
1018	1	86	ILE	HD13	H	0.692	0.020
1019	1	86	ILE	C	C	174.450	0.300
1020	1	86	ILE	CA	C	60.760	0.300
1021	1	86	ILE	CB	C	41.669	0.300
1022	1	86	ILE	CG1	C	27.958	0.300
1023	1	86	ILE	CG2	C	17.537	0.300
1024	1	86	ILE	CD1	C	12.984	0.300
1025	1	86	ILE	N	N	125.699	0.300
1026	1	87	VAL	H	H	9.178	0.020
1027	1	87	VAL	HA	H	5.122	0.020
1028	1	87	VAL	HB	H	1.895	0.020
1029	1	87	VAL	HG11	H	0.822	0.020
1030	1	87	VAL	HG12	H	0.822	0.020
1031	1	87	VAL	HG13	H	0.822	0.020
1032	1	87	VAL	HG21	H	0.979	0.020
1033	1	87	VAL	HG22	H	0.979	0.020
1034	1	87	VAL	HG23	H	0.979	0.020
1035	1	87	VAL	C	C	175.163	0.300
1036	1	87	VAL	CA	C	60.623	0.300
1037	1	87	VAL	CB	C	33.536	0.300
1038	1	87	VAL	CG1	C	20.900	0.300
1039	1	87	VAL	CG2	C	21.323	0.300
1040	1	87	VAL	N	N	127.644	0.300
1041	1	88	TYR	H	H	9.454	0.020
1042	1	88	TYR	HA	H	5.427	0.020
1043	1	88	TYR	HB2	H	2.625	0.020
1044	1	88	TYR	HB3	H	2.712	0.020
1045	1	88	TYR	HD1	H	6.608	0.020
1046	1	88	TYR	HD2	H	6.608	0.020
1047	1	88	TYR	HE1	H	6.480	0.020
1048	1	88	TYR	HE2	H	6.480	0.020
1049	1	88	TYR	C	C	173.019	0.300
1050	1	88	TYR	CA	C	53.380	0.300
1051	1	88	TYR	CB	C	39.953	0.300
1052	1	88	TYR	CD1	C	130.847	0.300
1053	1	88	TYR	CD2	C	130.847	0.300
1054	1	88	TYR	CE1	C	118.224	0.300
1055	1	88	TYR	CE2	C	118.224	0.300
1056	1	88	TYR	N	N	128.598	0.300
1057	1	89	ASN	H	H	8.268	0.020
1058	1	89	ASN	HA	H	4.771	0.020
1059	1	89	ASN	HB2	H	2.430	0.020
1060	1	89	ASN	HB3	H	3.211	0.020
1061	1	89	ASN	HD21	H	7.339	0.020
1062	1	89	ASN	HD22	H	7.074	0.020
1063	1	89	ASN	C	C	173.673	0.300
1064	1	89	ASN	CA	C	51.934	0.300
1065	1	89	ASN	CB	C	38.928	0.300
1066	1	89	ASN	N	N	127.384	0.300
1067	1	89	ASN	ND2	N	112.537	0.300
1068	1	90	ALA	H	H	7.948	0.020
1069	1	90	ALA	HA	H	3.645	0.020
1070	1	90	ALA	HB1	H	0.923	0.020
1071	1	90	ALA	HB2	H	0.923	0.020
1072	1	90	ALA	HB3	H	0.923	0.020
1073	1	90	ALA	C	C	178.336	0.300
1074	1	90	ALA	CA	C	53.092	0.300
1075	1	90	ALA	CB	C	17.712	0.300
1076	1	90	ALA	N	N	126.570	0.300
1077	1	91	ASP	H	H	8.372	0.020
1078	1	91	ASP	HA	H	4.552	0.020
1079	1	91	ASP	HB2	H	2.673	0.020
1080	1	91	ASP	HB3	H	2.832	0.020
1081	1	91	ASP	C	C	178.171	0.300
1082	1	91	ASP	CA	C	56.640	0.300
1083	1	91	ASP	CB	C	40.978	0.300
1084	1	91	ASP	N	N	116.391	0.300
1085	1	92	THR	H	H	7.567	0.020
1086	1	92	THR	HA	H	4.336	0.020
1087	1	92	THR	HB	H	4.270	0.020
1088	1	92	THR	HG21	H	1.075	0.020
1089	1	92	THR	HG22	H	1.075	0.020
1090	1	92	THR	HG23	H	1.075	0.020
1091	1	92	THR	C	C	176.863	0.300
1092	1	92	THR	CA	C	61.310	0.300
1093	1	92	THR	CB	C	70.103	0.300
1094	1	92	THR	CG2	C	21.447	0.300
1095	1	92	THR	N	N	107.070	0.300
1096	1	93	GLY	H	H	8.464	0.020
1097	1	93	GLY	HA2	H	3.895	0.020
1098	1	93	GLY	HA3	H	4.050	0.020
1099	1	93	GLY	C	C	172.185	0.300
1100	1	93	GLY	CA	C	46.665	0.300
1101	1	93	GLY	N	N	110.984	0.300
1102	1	94	ILE	H	H	7.349	0.020
1103	1	94	ILE	HA	H	4.645	0.020
1104	1	94	ILE	HB	H	1.802	0.020
1105	1	94	ILE	HG12	H	1.226	0.020
1106	1	94	ILE	HG13	H	1.336	0.020
1107	1	94	ILE	HG21	H	0.756	0.020
1108	1	94	ILE	HG22	H	0.756	0.020
1109	1	94	ILE	HG23	H	0.756	0.020
1110	1	94	ILE	HD11	H	0.687	0.020
1111	1	94	ILE	HD12	H	0.687	0.020
1112	1	94	ILE	HD13	H	0.687	0.020
1113	1	94	ILE	C	C	175.923	0.300
1114	1	94	ILE	CA	C	59.301	0.300
1115	1	94	ILE	CB	C	37.803	0.300
1116	1	94	ILE	CG1	C	26.762	0.300
1117	1	94	ILE	CG2	C	17.360	0.300
1118	1	94	ILE	CD1	C	10.193	0.300
1119	1	94	ILE	N	N	118.708	0.300
1120	1	95	ILE	H	H	9.426	0.020
1121	1	95	ILE	HA	H	4.924	0.020
1122	1	95	ILE	HB	H	1.549	0.020
1123	1	95	ILE	HG12	H	1.342	0.020
1124	1	95	ILE	HG13	H	0.513	0.020
1125	1	95	ILE	HG21	H	0.239	0.020
1126	1	95	ILE	HG22	H	0.239	0.020
1127	1	95	ILE	HG23	H	0.239	0.020
1128	1	95	ILE	HD11	H	-0.125	0.020
1129	1	95	ILE	HD12	H	-0.125	0.020
1130	1	95	ILE	HD13	H	-0.125	0.020
1131	1	95	ILE	C	C	174.582	0.300
1132	1	95	ILE	CA	C	59.841	0.300
1133	1	95	ILE	CB	C	39.889	0.300
1134	1	95	ILE	CG1	C	28.708	0.300
1135	1	95	ILE	CG2	C	17.587	0.300
1136	1	95	ILE	CD1	C	11.960	0.300
1137	1	95	ILE	N	N	130.618	0.300
1138	1	96	THR	H	H	9.456	0.020
1139	1	96	THR	HA	H	5.031	0.020
1140	1	96	THR	HB	H	3.942	0.020
1141	1	96	THR	HG21	H	1.060	0.020
1142	1	96	THR	HG22	H	1.060	0.020
1143	1	96	THR	HG23	H	1.060	0.020
1144	1	96	THR	C	C	173.946	0.300
1145	1	96	THR	CA	C	61.572	0.300
1146	1	96	THR	CB	C	69.835	0.300
1147	1	96	THR	CG2	C	21.168	0.300
1148	1	96	THR	N	N	122.746	0.300
1149	1	97	LEU	H	H	9.514	0.020
1150	1	97	LEU	HA	H	5.020	0.020
1151	1	97	LEU	HB2	H	1.548	0.020
1152	1	97	LEU	HB3	H	1.615	0.020
1153	1	97	LEU	HG	H	0.811	0.020
1154	1	97	LEU	HD11	H	0.864	0.020
1155	1	97	LEU	HD12	H	0.864	0.020
1156	1	97	LEU	HD13	H	0.864	0.020
1157	1	97	LEU	HD21	H	0.810	0.020
1158	1	97	LEU	HD22	H	0.810	0.020
1159	1	97	LEU	HD23	H	0.810	0.020
1160	1	97	LEU	C	C	175.097	0.300
1161	1	97	LEU	CA	C	54.656	0.300
1162	1	97	LEU	CB	C	44.018	0.300
1163	1	97	LEU	CG	C	27.295	0.300
1164	1	97	LEU	CD1	C	26.970	0.300
1165	1	97	LEU	CD2	C	27.197	0.300
1166	1	97	LEU	N	N	128.198	0.300
1167	1	98	SER	H	H	9.316	0.020
1168	1	98	SER	HA	H	5.489	0.020
1169	1	98	SER	HB2	H	3.738	0.020
1170	1	98	SER	HB3	H	3.773	0.020
1171	1	98	SER	C	C	173.795	0.300
1172	1	98	SER	CA	C	57.359	0.300
1173	1	98	SER	CB	C	65.658	0.300
1174	1	98	SER	N	N	116.051	0.300
1175	1	99	GLY	H	H	8.834	0.020
1176	1	99	GLY	HA2	H	3.706	0.020
1177	1	99	GLY	HA3	H	4.300	0.020
1178	1	99	GLY	C	C	174.335	0.300
1179	1	99	GLY	CA	C	45.684	0.300
1180	1	99	GLY	N	N	112.353	0.300
1181	1	100	GLY	H	H	9.139	0.020
1182	1	100	GLY	HA2	H	3.769	0.020
1183	1	100	GLY	HA3	H	3.800	0.020
1184	1	100	GLY	C	C	179.482	0.300
1185	1	100	GLY	CA	C	47.342	0.300
1186	1	100	GLY	N	N	115.216	0.300
1187	1	101	ALA	H	H	7.317	0.020
1188	1	101	ALA	HA	H	4.967	0.020
1189	1	101	ALA	HB1	H	1.145	0.020
1190	1	101	ALA	HB2	H	1.145	0.020
1191	1	101	ALA	HB3	H	1.145	0.020
1192	1	101	ALA	C	C	177.231	0.300
1193	1	101	ALA	CA	C	52.412	0.300
1194	1	101	ALA	CB	C	21.058	0.300
1195	1	101	ALA	N	N	120.379	0.300
1196	1	102	TYR	H	H	8.660	0.020
1197	1	102	TYR	HA	H	5.271	0.020
1198	1	102	TYR	HB2	H	2.605	0.020
1199	1	102	TYR	HB3	H	3.079	0.020
1200	1	102	TYR	HD1	H	6.886	0.020
1201	1	102	TYR	HD2	H	6.886	0.020
1202	1	102	TYR	HE1	H	6.609	0.020
1203	1	102	TYR	HE2	H	6.609	0.020
1204	1	102	TYR	C	C	172.968	0.300
1205	1	102	TYR	CA	C	56.063	0.300
1206	1	102	TYR	CB	C	42.696	0.300
1207	1	102	TYR	CD1	C	132.778	0.300
1208	1	102	TYR	CD2	C	132.778	0.300
1209	1	102	TYR	CE1	C	117.928	0.300
1210	1	102	TYR	CE2	C	117.928	0.300
1211	1	102	TYR	N	N	122.853	0.300
1212	1	103	LEU	H	H	8.479	0.020
1213	1	103	LEU	HA	H	4.888	0.020
1214	1	103	LEU	HB2	H	1.230	0.020
1215	1	103	LEU	HB3	H	1.492	0.020
1216	1	103	LEU	HG	H	1.382	0.020
1217	1	103	LEU	HD11	H	0.769	0.020
1218	1	103	LEU	HD12	H	0.769	0.020
1219	1	103	LEU	HD13	H	0.769	0.020
1220	1	103	LEU	HD21	H	0.868	0.020
1221	1	103	LEU	HD22	H	0.868	0.020
1222	1	103	LEU	HD23	H	0.868	0.020
1223	1	103	LEU	C	C	173.633	0.300
1224	1	103	LEU	CA	C	53.766	0.300
1225	1	103	LEU	CB	C	47.224	0.300
1226	1	103	LEU	CG	C	27.288	0.300
1227	1	103	LEU	CD1	C	24.391	0.300
1228	1	103	LEU	CD2	C	26.095	0.300
1229	1	103	LEU	N	N	126.168	0.300
1230	1	104	TYR	H	H	9.367	0.020
1231	1	104	TYR	HA	H	5.114	0.020
1232	1	104	TYR	HB2	H	2.797	0.020
1233	1	104	TYR	HB3	H	2.828	0.020
1234	1	104	TYR	HD1	H	6.941	0.020
1235	1	104	TYR	HD2	H	6.941	0.020
1236	1	104	TYR	HE1	H	6.708	0.020
1237	1	104	TYR	HE2	H	6.708	0.020
1238	1	104	TYR	C	C	174.493	0.300
1239	1	104	TYR	CA	C	56.060	0.300
1240	1	104	TYR	CB	C	40.953	0.300
1241	1	104	TYR	CD1	C	133.667	0.300
1242	1	104	TYR	CD2	C	133.667	0.300
1243	1	104	TYR	CE1	C	117.678	0.300
1244	1	104	TYR	CE2	C	117.678	0.300
1245	1	104	TYR	N	N	126.186	0.300
1246	1	105	GLN	H	H	8.138	0.020
1247	1	105	GLN	HA	H	4.395	0.020
1248	1	105	GLN	HB2	H	1.988	0.020
1249	1	105	GLN	HB3	H	2.051	0.020
1250	1	105	GLN	HG2	H	2.202	0.020
1251	1	105	GLN	C	C	174.703	0.300
1252	1	105	GLN	CA	C	55.196	0.300
1253	1	105	GLN	CB	C	31.321	0.300
1254	1	105	GLN	CG	C	33.399	0.300
1255	1	105	GLN	N	N	121.410	0.300
1256	1	106	ASP	H	H	9.314	0.020
1257	1	106	ASP	HA	H	4.272	0.020
1258	1	106	ASP	HB2	H	2.395	0.020
1259	1	106	ASP	HB3	H	2.894	0.020
1260	1	106	ASP	C	C	175.926	0.300
1261	1	106	ASP	CA	C	55.173	0.300
1262	1	106	ASP	CB	C	39.893	0.300
1263	1	106	ASP	N	N	124.529	0.300
1264	1	107	GLY	H	H	7.325	0.020
1265	1	107	GLY	HA2	H	3.760	0.020
1266	1	107	GLY	HA3	H	4.204	0.020
1267	1	107	GLY	C	C	174.054	0.300
1268	1	107	GLY	CA	C	45.412	0.300
1269	1	107	GLY	N	N	103.090	0.300
1270	1	108	SER	H	H	7.619	0.020
1271	1	108	SER	HA	H	4.764	0.020
1272	1	108	SER	HB2	H	3.738	0.020
1273	1	108	SER	HB3	H	3.766	0.020
1274	1	108	SER	C	C	172.196	0.300
1275	1	108	SER	CA	C	57.313	0.300
1276	1	108	SER	CB	C	64.998	0.300
1277	1	108	SER	N	N	115.708	0.300
1278	1	109	SER	H	H	8.587	0.020
1279	1	109	SER	HA	H	5.427	0.020
1280	1	109	SER	HB2	H	3.802	0.020
1281	1	109	SER	HB3	H	3.893	0.020
1282	1	109	SER	C	C	173.406	0.300
1283	1	109	SER	CA	C	57.032	0.300
1284	1	109	SER	CB	C	66.215	0.300
1285	1	109	SER	N	N	117.537	0.300
1286	1	110	ILE	H	H	8.817	0.020
1287	1	110	ILE	HA	H	4.520	0.020
1288	1	110	ILE	HB	H	1.768	0.020
1289	1	110	ILE	HG12	H	1.473	0.020
1290	1	110	ILE	HG13	H	1.109	0.020
1291	1	110	ILE	HG21	H	0.927	0.020
1292	1	110	ILE	HG22	H	0.927	0.020
1293	1	110	ILE	HG23	H	0.927	0.020
1294	1	110	ILE	HD11	H	0.876	0.020
1295	1	110	ILE	HD12	H	0.876	0.020
1296	1	110	ILE	HD13	H	0.876	0.020
1297	1	110	ILE	C	C	172.971	0.300
1298	1	110	ILE	CA	C	60.168	0.300
1299	1	110	ILE	CB	C	41.803	0.300
1300	1	110	ILE	CG1	C	27.094	0.300
1301	1	110	ILE	CG2	C	17.915	0.300
1302	1	110	ILE	CD1	C	13.880	0.300
1303	1	110	ILE	N	N	121.805	0.300
1304	1	111	ARG	H	H	8.208	0.020
1305	1	111	ARG	HA	H	5.331	0.020
1306	1	111	ARG	HB2	H	1.615	0.020
1307	1	111	ARG	HB3	H	1.895	0.020
1308	1	111	ARG	HG2	H	0.869	0.020
1309	1	111	ARG	HG3	H	0.869	0.020
1310	1	111	ARG	HD2	H	3.161	0.020
1311	1	111	ARG	HD3	H	3.161	0.020
1312	1	111	ARG	C	C	176.204	0.300
1313	1	111	ARG	CA	C	54.386	0.300
1314	1	111	ARG	CB	C	34.325	0.300
1315	1	111	ARG	CG	C	28.839	0.300
1316	1	111	ARG	CD	C	43.429	0.300
1317	1	111	ARG	N	N	121.305	0.300
1318	1	112	GLY	H	H	8.061	0.020
1319	1	112	GLY	C	C	171.332	0.300
1320	1	112	GLY	CA	C	45.347	0.300
1321	1	112	GLY	N	N	106.807	0.300
1322	1	114	THR	HA	H	5.365	0.020
1323	1	114	THR	HB	H	3.895	0.020
1324	1	114	THR	HG21	H	1.075	0.020
1325	1	114	THR	HG22	H	1.075	0.020
1326	1	114	THR	HG23	H	1.075	0.020
1327	1	114	THR	C	C	173.190	0.300
1328	1	114	THR	CA	C	60.922	0.300
1329	1	114	THR	CB	C	71.563	0.300
1330	1	114	THR	CG2	C	21.436	0.300
1331	1	115	LEU	H	H	9.173	0.020
1332	1	115	LEU	HA	H	4.801	0.020
1333	1	115	LEU	HB2	H	1.333	0.020
1334	1	115	LEU	HB3	H	1.457	0.020
1335	1	115	LEU	HG	H	0.638	0.020
1336	1	115	LEU	C	C	174.601	0.300
1337	1	115	LEU	CA	C	53.089	0.300
1338	1	115	LEU	CB	C	47.526	0.300
1339	1	115	LEU	CG	C	27.001	0.300
1340	1	115	LEU	CD1	C	22.864	0.300
1341	1	115	LEU	CD2	C	23.111	0.300
1342	1	115	LEU	N	N	125.524	0.300
1343	1	116	LYS	H	H	8.470	0.020
1344	1	116	LYS	HA	H	5.239	0.020
1345	1	116	LYS	HB2	H	1.553	0.020
1346	1	116	LYS	HB3	H	1.615	0.020
1347	1	116	LYS	HG2	H	1.227	0.020
1348	1	116	LYS	HD2	H	1.524	0.020
1349	1	116	LYS	HD3	H	1.524	0.020
1350	1	116	LYS	HE2	H	2.758	0.020
1351	1	116	LYS	HE3	H	2.807	0.020
1352	1	116	LYS	C	C	174.400	0.300
1353	1	116	LYS	CA	C	54.980	0.300
1354	1	116	LYS	CB	C	35.887	0.300
1355	1	116	LYS	CG	C	25.062	0.300
1356	1	116	LYS	CD	C	29.437	0.300
1357	1	116	LYS	CE	C	42.052	0.300
1358	1	116	LYS	N	N	119.756	0.300
1359	1	117	TYR	H	H	9.368	0.020
1360	1	117	TYR	HA	H	4.613	0.020
1361	1	117	TYR	HB2	H	2.454	0.020
1362	1	117	TYR	HB3	H	2.770	0.020
1363	1	117	TYR	HD1	H	6.687	0.020
1364	1	117	TYR	HD2	H	6.687	0.020
1365	1	117	TYR	HE1	H	6.598	0.020
1366	1	117	TYR	HE2	H	6.598	0.020
1367	1	117	TYR	C	C	172.799	0.300
1368	1	117	TYR	CA	C	56.384	0.300
1369	1	117	TYR	CB	C	42.023	0.300
1370	1	117	TYR	CD1	C	132.985	0.300
1371	1	117	TYR	CD2	C	132.985	0.300
1372	1	117	TYR	CE1	C	117.922	0.300
1373	1	117	TYR	CE2	C	117.922	0.300
1374	1	117	TYR	N	N	124.531	0.300
1375	1	118	SER	H	H	7.806	0.020
1376	1	118	SER	HA	H	4.805	0.020
1377	1	118	SER	HB2	H	3.489	0.020
1378	1	118	SER	HB3	H	3.519	0.020
1379	1	118	SER	C	C	174.065	0.300
1380	1	118	SER	CA	C	55.380	0.300
1381	1	118	SER	CB	C	63.730	0.300
1382	1	118	SER	N	N	120.523	0.300
1383	1	119	MET	H	H	8.665	0.020
1384	1	119	MET	HA	H	4.250	0.020
1385	1	119	MET	HB2	H	2.120	0.020
1386	1	119	MET	HB3	H	2.189	0.020
1387	1	119	MET	HG2	H	1.634	0.020
1388	1	119	MET	HG3	H	1.710	0.020
1389	1	119	MET	HE1	H	1.372	0.020
1390	1	119	MET	HE2	H	1.372	0.020
1391	1	119	MET	HE3	H	1.372	0.020
1392	1	119	MET	C	C	176.469	0.300
1393	1	119	MET	CA	C	56.453	0.300
1394	1	119	MET	CB	C	33.630	0.300
1395	1	119	MET	CG	C	30.442	0.300
1396	1	119	MET	CE	C	17.029	0.300
1397	1	119	MET	N	N	124.285	0.300
1398	1	120	ASN	H	H	8.165	0.020
1399	1	120	ASN	HA	H	4.695	0.020
1400	1	120	ASN	HB2	H	2.708	0.020
1401	1	120	ASN	HB3	H	2.822	0.020
1402	1	120	ASN	HD21	H	7.435	0.020
1403	1	120	ASN	HD22	H	6.956	0.020
1404	1	120	ASN	C	C	175.124	0.300
1405	1	120	ASN	CA	C	53.291	0.300
1406	1	120	ASN	CB	C	38.739	0.300
1407	1	120	ASN	N	N	117.116	0.300
1408	1	120	ASN	ND2	N	112.977	0.300
1409	1	121	LYS	HA	H	4.207	0.020
1410	1	121	LYS	HB2	H	1.676	0.020
1411	1	121	LYS	HB3	H	1.803	0.020
1412	1	121	LYS	HG2	H	1.365	0.020
1413	1	121	LYS	HG3	H	1.410	0.020
1414	1	121	LYS	HD2	H	1.563	0.020
1415	1	121	LYS	HD3	H	1.563	0.020
1416	1	121	LYS	HE2	H	2.941	0.020
1417	1	121	LYS	HE3	H	2.941	0.020
1418	1	121	LYS	C	C	176.907	0.300
1419	1	121	LYS	CA	C	56.490	0.300
1420	1	121	LYS	CB	C	33.017	0.300
1421	1	121	LYS	CG	C	24.811	0.300
1422	1	121	LYS	CD	C	29.114	0.300
1423	1	121	LYS	CE	C	41.963	0.300
1424	1	122	GLY	H	H	8.314	0.020
1425	1	122	GLY	HA2	H	3.862	0.020
1426	1	122	GLY	HA3	H	3.894	0.020
1427	1	122	GLY	C	C	173.612	0.300
1428	1	122	GLY	CA	C	45.426	0.300
1429	1	122	GLY	N	N	108.829	0.300
1430	1	123	ASP	H	H	7.890	0.020
1431	1	123	ASP	HA	H	4.661	0.020
1432	1	123	ASP	HB2	H	2.490	0.020
1433	1	123	ASP	HB3	H	2.613	0.020
1434	1	123	ASP	C	C	176.172	0.300
1435	1	123	ASP	CA	C	53.785	0.300
1436	1	123	ASP	CB	C	41.638	0.300
1437	1	123	ASP	N	N	119.142	0.300
1438	1	124	VAL	H	H	8.193	0.020
1439	1	124	VAL	HA	H	4.133	0.020
1440	1	124	VAL	HB	H	2.028	0.020
1441	1	124	VAL	HG11	H	0.871	0.020
1442	1	124	VAL	HG12	H	0.871	0.020
1443	1	124	VAL	HG13	H	0.871	0.020
1444	1	124	VAL	HG21	H	0.864	0.020
1445	1	124	VAL	HG22	H	0.864	0.020
1446	1	124	VAL	HG23	H	0.864	0.020
1447	1	124	VAL	C	C	176.150	0.300
1448	1	124	VAL	CA	C	62.376	0.300
1449	1	124	VAL	CB	C	32.723	0.300
1450	1	124	VAL	CG1	C	20.915	0.300
1451	1	124	VAL	CG2	C	21.223	0.300
1452	1	124	VAL	N	N	119.587	0.300
1453	1	125	GLU	H	H	8.467	0.020
1454	1	125	GLU	HA	H	4.254	0.020
1455	1	125	GLU	HB2	H	1.862	0.020
1456	1	125	GLU	HB3	H	1.958	0.020
1457	1	125	GLU	HG2	H	2.159	0.020
1458	1	125	GLU	HG3	H	2.203	0.020
1459	1	125	GLU	C	C	176.161	0.300
1460	1	125	GLU	CA	C	56.183	0.300
1461	1	125	GLU	CB	C	30.352	0.300
1462	1	125	GLU	CG	C	36.221	0.300
1463	1	125	GLU	N	N	124.103	0.300
1464	1	126	ALA	H	H	8.313	0.020
1465	1	126	ALA	HA	H	4.287	0.020
1466	1	126	ALA	HB1	H	1.338	0.020
1467	1	126	ALA	HB2	H	1.338	0.020
1468	1	126	ALA	HB3	H	1.338	0.020
1469	1	126	ALA	C	C	177.753	0.300
1470	1	126	ALA	CA	C	52.392	0.300
1471	1	126	ALA	CB	C	19.093	0.300
1472	1	126	ALA	N	N	125.061	0.300
1473	1	127	GLN	H	H	8.356	0.020
1474	1	127	GLN	HA	H	4.291	0.020
1475	1	127	GLN	HB2	H	1.963	0.020
1476	1	127	GLN	HB3	H	2.342	0.020
1477	1	127	GLN	C	C	176.626	0.300
1478	1	127	GLN	CA	C	55.593	0.300
1479	1	127	GLN	CB	C	29.485	0.300
1480	1	127	GLN	CG	C	33.810	0.300
1481	1	127	GLN	N	N	119.279	0.300
1482	1	133	ARG	H	H	7.863	0.020
1483	1	133	ARG	HA	H	4.745	0.020
1484	1	133	ARG	C	C	180.906	0.300
1485	1	133	ARG	CA	C	57.414	0.300
1486	1	133	ARG	CB	C	31.378	0.300
1487	1	133	ARG	N	N	125.730	0.300
1488	2	1	EU0	H2	H	6.647	0.000
1489	2	1	EU0	HA	H	4.571	0.000
1490	2	1	EU0	HB	H	2.082	0.001
1491	2	1	EU0	QG1	H	0.896	0.000
1492	2	1	EU0	QG2	H	1.000	0.001
1493	2	2	HYP	HA	H	5.005	0.000
1494	2	2	HYP	HB2	H	1.951	0.004
1495	2	2	HYP	HB3	H	2.489	0.001
1496	2	2	HYP	HD2	H	3.678	0.001
1497	2	2	HYP	HD3	H	3.936	0.000
1498	2	2	HYP	HG2	H	4.568	0.000
1499	2	3	ILE	H	H	8.653	0.000
1500	2	3	ILE	HA	H	5.437	0.000
1501	2	3	ILE	HB	H	1.612	0.002
1502	2	3	ILE	HG12	H	0.823	0.003
1503	2	3	ILE	HG13	H	1.467	0.004
1504	2	3	ILE	HG21	H	0.959	0.002
1505	2	3	ILE	HG22	H	0.959	0.002
1506	2	3	ILE	HG23	H	0.959	0.002
1507	2	3	ILE	HD11	H	0.662	0.002
1508	2	3	ILE	HD12	H	0.662	0.002
1509	2	3	ILE	HD13	H	0.662	0.002
1510	2	4	THR	H	H	8.398	0.002
1511	2	4	THR	HA	H	4.731	0.000
1512	2	4	THR	HB	H	3.978	0.000
1513	2	4	THR	HG21	H	1.110	0.003
1514	2	4	THR	HG22	H	1.110	0.003
1515	2	4	THR	HG23	H	1.110	0.003
1516	2	5	TYR	H	H	8.706	0.001
1517	2	5	TYR	HA	H	5.993	0.001
1518	2	5	TYR	HB2	H	2.842	0.006
1519	2	5	TYR	HB3	H	3.101	0.006
1520	2	5	TYR	HD1	H	7.054	0.001
1521	2	5	TYR	HD2	H	7.054	0.001
1522	2	5	TYR	HE1	H	6.770	0.002
1523	2	5	TYR	HE2	H	6.770	0.002
1524	2	6	LE1	HA	H	4.476	0.000
1525	2	6	LE1	HN	H	9.277	0.002
1526	2	6	LE1	H8	H	0.935	0.002
1527	2	6	LE1	H8A	H	0.935	0.002
1528	2	6	LE1	H8B	H	0.935	0.002
1529	2	6	LE1	H9	H	1.279	0.000
1530	2	6	LE1	H9A	H	1.279	0.000
1531	2	6	LE1	H9B	H	1.279	0.000
1532	2	7	ASN	H	H	7.829	0.000
1533	2	7	ASN	HA	H	4.905	0.000
1534	2	7	ASN	HB2	H	2.460	0.000
1535	2	7	ASN	HB3	H	3.102	0.000
1536	2	7	ASN	HD21	H	7.809	0.000
1537	2	7	ASN	HD22	H	6.962	0.002
1538	2	8	ARG	H	H	8.558	0.000
1539	2	8	ARG	HA	H	3.921	0.000
1540	2	8	ARG	HB2	H	1.737	0.000
1541	2	8	ARG	HB3	H	1.854	0.000
1542	2	8	ARG	HG2	H	1.444	0.001
1543	2	8	ARG	HG3	H	1.596	0.000
1544	2	8	ARG	HD2	H	3.116	0.002
1545	2	8	ARG	HD3	H	3.116	0.002
1546	2	9	DAB	HA	H	4.356	0.000
1547	2	9	DAB	HB2	H	2.355	0.000
1548	2	9	DAB	HB3	H	2.623	0.000
1549	2	9	DAB	HG2	H	3.144	0.000
1550	2	9	DAB	HG3	H	3.215	0.000
1551	2	10	THR	H	H	8.476	0.000
1552	2	10	THR	HA	H	4.402	0.000
1553	2	10	THR	HB	H	4.356	0.003
1554	2	10	THR	HG21	H	1.251	0.000
1555	2	10	THR	HG22	H	1.251	0.000
1556	2	10	THR	HG23	H	1.251	0.000
1557	2	11	4FO	H	H	8.356	0.121
1558	2	11	4FO	HA	H	4.438	0.001
1559	2	11	4FO	HB2	H	2.085	0.005
1560	2	11	4FO	HB3	H	2.201	0.007
1561	2	11	4FO	HG2	H	2.987	0.004
1562	2	11	4FO	HG3	H	3.095	0.003
1563	2	12	LYS	H	H	7.845	0.001
1564	2	12	LYS	HA	H	4.445	0.003
1565	2	12	LYS	HB2	H	1.711	0.000
1566	2	12	LYS	HB3	H	1.796	0.000
1567	2	12	LYS	HG2	H	1.327	0.001
1568	2	12	LYS	HG3	H	1.399	0.001
1569	2	12	LYS	HD2	H	1.653	0.003
1570	2	12	LYS	HD3	H	1.653	0.003
1571	2	12	LYS	HE2	H	2.986	0.004
1572	2	12	LYS	HE3	H	2.986	0.004
1573	2	13	CYS	H	H	7.836	0.003
1574	2	13	CYS	HA	H	5.684	0.002
1575	2	13	CYS	HB2	H	2.594	0.000
1576	2	13	CYS	HB3	H	2.896	0.000
1577	2	14	DAB	H	H	9.326	0.000
1578	2	14	DAB	HA	H	4.663	0.000
1579	2	14	DAB	HB2	H	2.024	0.001
1580	2	14	DAB	HB3	H	2.129	0.000
1581	2	14	DAB	HG2	H	2.966	0.003
1582	2	14	DAB	HG3	H	2.966	0.003
1583	2	15	ARG	H	H	7.834	0.000
1584	2	15	ARG	HA	H	4.905	0.000
1585	2	15	ARG	HB2	H	1.700	0.004
1586	2	15	ARG	HB3	H	1.700	0.004
1587	2	15	ARG	HG2	H	1.618	0.004
1588	2	15	ARG	HG3	H	1.618	0.004
1589	2	15	ARG	HD2	H	3.181	0.003
1590	2	15	ARG	HD3	H	3.181	0.003
1591	2	16	TYR	H	H	8.212	0.002
1592	2	16	TYR	HA	H	4.365	0.001
1593	2	16	TYR	HB2	H	2.964	0.002
1594	2	16	TYR	HB3	H	3.174	0.003
1595	2	16	TYR	HD1	H	7.104	0.001
1596	2	16	TYR	HD2	H	7.104	0.001
1597	2	16	TYR	HE1	H	6.753	0.000
1598	2	16	TYR	HE2	H	6.753	0.000

Release date

2023-04-20

Citation

Early Molecular Insights into Thanatin Analogues Binding to A. baumannii LptA
Oi, K.K., Moehle, K., Schuster, M., Zerbe, O.
Molecules (2023), 28, 4335-4335, PubMed 37298811 , DOI 10.3390/molecules28114335 , Abstract

Related entities 1. Lipopolysaccharide export system protein LptA, Thanatin analogue 7, entity 1, : 4 entities Detail

Experiments performed 11 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 (±0.1), Details 300 uM [U-13C; U-15N] A. baumannii lipopolysaccharide transport protein A (LptA) (33-164), 500 uM Thanatin analogue 7, 50 mM sodium phosphate, 150 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	A. baumannii lipopolysaccharide transport protein A (LptA) (33-164)	[U-13C; U-15N]	300 uM
2	Thanatin analogue 7	none	500 uM
3	sodium phosphate	none	50 mM
4	sodium chloride	none	150 mM

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE NEO - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A. baumannii lipopolysaccharide transport protein A (LptA) (33-164)	[U-13C; U-15N]	300 uM
2	Thanatin analogue 7	none	500 uM
3	sodium phosphate	none	50 mM
4	sodium chloride	none	150 mM

3 2D 1H-13C HSQC aromatic

Instrument

Bruker AVANCE NEO - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A. baumannii lipopolysaccharide transport protein A (LptA) (33-164)	[U-13C; U-15N]	300 uM
2	Thanatin analogue 7	none	500 uM
3	sodium phosphate	none	50 mM
4	sodium chloride	none	150 mM

4 3D HNCO

Instrument

Bruker AVANCE NEO - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A. baumannii lipopolysaccharide transport protein A (LptA) (33-164)	[U-13C; U-15N]	300 uM
2	Thanatin analogue 7	none	500 uM
3	sodium phosphate	none	50 mM
4	sodium chloride	none	150 mM

5 3D HN(COCA)CB

Instrument

Bruker AVANCE NEO - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A. baumannii lipopolysaccharide transport protein A (LptA) (33-164)	[U-13C; U-15N]	300 uM
2	Thanatin analogue 7	none	500 uM
3	sodium phosphate	none	50 mM
4	sodium chloride	none	150 mM

6 3D HNCACB

Instrument

Bruker AVANCE NEO - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A. baumannii lipopolysaccharide transport protein A (LptA) (33-164)	[U-13C; U-15N]	300 uM
2	Thanatin analogue 7	none	500 uM
3	sodium phosphate	none	50 mM
4	sodium chloride	none	150 mM

7 3D 1H-15N NOESY

Instrument

Bruker AVANCE NEO - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A. baumannii lipopolysaccharide transport protein A (LptA) (33-164)	[U-13C; U-15N]	300 uM
2	Thanatin analogue 7	none	500 uM
3	sodium phosphate	none	50 mM
4	sodium chloride	none	150 mM

8 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE NEO - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A. baumannii lipopolysaccharide transport protein A (LptA) (33-164)	[U-13C; U-15N]	300 uM
2	Thanatin analogue 7	none	500 uM
3	sodium phosphate	none	50 mM
4	sodium chloride	none	150 mM

9 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE NEO - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A. baumannii lipopolysaccharide transport protein A (LptA) (33-164)	[U-13C; U-15N]	300 uM
2	Thanatin analogue 7	none	500 uM
3	sodium phosphate	none	50 mM
4	sodium chloride	none	150 mM

10 3D HBHA(CO)NH

Instrument

Bruker AVANCE NEO - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A. baumannii lipopolysaccharide transport protein A (LptA) (33-164)	[U-13C; U-15N]	300 uM
2	Thanatin analogue 7	none	500 uM
3	sodium phosphate	none	50 mM
4	sodium chloride	none	150 mM

11 3D HCCH-TOCSY

Instrument

Bruker AVANCE NEO - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A. baumannii lipopolysaccharide transport protein A (LptA) (33-164)	[U-13C; U-15N]	300 uM
2	Thanatin analogue 7	none	500 uM
3	sodium phosphate	none	50 mM
4	sodium chloride	none	150 mM

nullKeywords ANTIBIOTIC, STRUCTURE FROM CYANA 3.98.13

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Related entities 1. Lipopolysaccharide export system protein LptA, Thanatin analogue 7, entity 1, : 4 entities Detail

Experiments performed 11 experiments Detail

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