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BMRB: 36328

7BPM

Solution NMR structure of NF2; de novo designed protein with a novel fold

Authors

Kobayashi, N., Sugiki, T., Fujiwara, T., Minami, S., Koga, R., Chikenji, G., Koga, N.

Assembly

NF2

Entity

1. NF2 (polymer, Thiol state: not present), 76 monomers, 8866.741 Da Detail

GTEIELESKN GQREHYTATS EDEARKIIEK AVRRGIKRIE LRGASEQLIR DMQEIAKQIG LQYRTDGSLE HHHHHH

Formula weight

8866.741 Da

Source organism

synthetic construct

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 480, ¹³C: 301, ¹⁵N: 73 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	GLY	HA2	H	3.829	0.030	1
2	1	1	GLY	HA3	H	3.829	0.030	1
3	1	1	GLY	C	C	169.671	0.300	1
4	1	1	GLY	CA	C	43.634	0.300	1
5	1	2	THR	H	H	8.605	0.030	1
6	1	2	THR	HA	H	4.711	0.030	1
7	1	2	THR	HB	H	3.762	0.030	1
8	1	2	THR	HG21	H	1.056	0.030	1
9	1	2	THR	HG22	H	1.056	0.030	1
10	1	2	THR	HG23	H	1.056	0.030	1
11	1	2	THR	C	C	173.459	0.300	1
12	1	2	THR	CA	C	62.849	0.300	1
13	1	2	THR	CB	C	70.787	0.300	1
14	1	2	THR	CG2	C	22.114	0.300	1
15	1	2	THR	N	N	117.933	0.300	1
16	1	3	GLU	H	H	8.992	0.030	1
17	1	3	GLU	HA	H	5.099	0.030	1
18	1	3	GLU	HB2	H	2.019	0.030	2
19	1	3	GLU	HB3	H	2.108	0.030	2
20	1	3	GLU	HG2	H	2.375	0.030	1
21	1	3	GLU	HG3	H	2.375	0.030	1
22	1	3	GLU	C	C	175.272	0.300	1
23	1	3	GLU	CA	C	55.269	0.300	1
24	1	3	GLU	CB	C	31.740	0.300	1
25	1	3	GLU	CG	C	35.725	0.300	1
26	1	3	GLU	N	N	126.846	0.300	1
27	1	4	ILE	H	H	9.011	0.030	1
28	1	4	ILE	HA	H	4.822	0.030	1
29	1	4	ILE	HB	H	1.787	0.030	1
30	1	4	ILE	HG12	H	0.894	0.030	2
31	1	4	ILE	HG13	H	1.581	0.030	2
32	1	4	ILE	HG21	H	0.806	0.030	1
33	1	4	ILE	HG22	H	0.806	0.030	1
34	1	4	ILE	HG23	H	0.806	0.030	1
35	1	4	ILE	HD11	H	0.802	0.030	1
36	1	4	ILE	HD12	H	0.802	0.030	1
37	1	4	ILE	HD13	H	0.802	0.030	1
38	1	4	ILE	C	C	174.277	0.300	1
39	1	4	ILE	CA	C	60.637	0.300	1
40	1	4	ILE	CB	C	41.797	0.300	1
41	1	4	ILE	CG1	C	27.648	0.300	1
42	1	4	ILE	CG2	C	18.129	0.300	1
43	1	4	ILE	CD1	C	15.394	0.300	1
44	1	4	ILE	N	N	123.364	0.300	1
45	1	5	GLU	H	H	9.113	0.030	1
46	1	5	GLU	HA	H	5.410	0.030	1
47	1	5	GLU	HB2	H	2.104	0.030	1
48	1	5	GLU	HB3	H	2.104	0.030	1
49	1	5	GLU	HG2	H	2.200	0.030	1
50	1	5	GLU	HG3	H	2.200	0.030	1
51	1	5	GLU	C	C	175.116	0.300	1
52	1	5	GLU	CA	C	54.753	0.300	1
53	1	5	GLU	CB	C	32.225	0.300	1
54	1	5	GLU	N	N	127.408	0.300	1
55	1	6	LEU	H	H	9.073	0.030	1
56	1	6	LEU	HA	H	5.228	0.030	1
57	1	6	LEU	HB2	H	1.562	0.030	2
58	1	6	LEU	HB3	H	1.915	0.030	2
59	1	6	LEU	HG	H	1.738	0.030	1
60	1	6	LEU	HD11	H	0.847	0.030	2
61	1	6	LEU	HD12	H	0.847	0.030	2
62	1	6	LEU	HD13	H	0.847	0.030	2
63	1	6	LEU	HD21	H	0.939	0.030	2
64	1	6	LEU	HD22	H	0.939	0.030	2
65	1	6	LEU	HD23	H	0.939	0.030	2
66	1	6	LEU	C	C	175.789	0.300	1
67	1	6	LEU	CA	C	53.171	0.300	1
68	1	6	LEU	CB	C	45.100	0.300	1
69	1	6	LEU	CG	C	26.832	0.300	1
70	1	6	LEU	CD1	C	25.690	0.300	2
71	1	6	LEU	CD2	C	26.467	0.300	2
72	1	6	LEU	N	N	123.605	0.300	1
73	1	7	GLU	H	H	8.467	0.030	1
74	1	7	GLU	HA	H	5.211	0.030	1
75	1	7	GLU	HB2	H	1.858	0.030	2
76	1	7	GLU	HB3	H	2.053	0.030	2
77	1	7	GLU	HG2	H	2.065	0.030	2
78	1	7	GLU	HG3	H	2.424	0.030	2
79	1	7	GLU	C	C	175.891	0.300	1
80	1	7	GLU	CA	C	55.011	0.300	1
81	1	7	GLU	CB	C	33.121	0.300	1
82	1	7	GLU	CG	C	36.442	0.300	1
83	1	7	GLU	N	N	122.275	0.300	1
84	1	8	SER	H	H	9.109	0.030	1
85	1	8	SER	HA	H	4.761	0.030	1
86	1	8	SER	HB2	H	4.105	0.030	2
87	1	8	SER	HB3	H	4.326	0.030	2
88	1	8	SER	C	C	175.360	0.300	1
89	1	8	SER	CA	C	58.272	0.300	1
90	1	8	SER	CB	C	64.857	0.300	1
91	1	8	SER	N	N	122.941	0.300	1
92	1	9	LYS	H	H	8.900	0.030	1
93	1	9	LYS	HA	H	4.065	0.030	1
94	1	9	LYS	HB2	H	1.944	0.030	1
95	1	9	LYS	HB3	H	1.944	0.030	1
96	1	9	LYS	HG2	H	1.485	0.030	1
97	1	9	LYS	HG3	H	1.485	0.030	1
98	1	9	LYS	HD2	H	1.480	0.030	2
99	1	9	LYS	HD3	H	1.773	0.030	2
100	1	9	LYS	HE2	H	3.061	0.030	1
101	1	9	LYS	HE3	H	3.061	0.030	1
102	1	9	LYS	C	C	176.614	0.300	1
103	1	9	LYS	CA	C	59.620	0.300	1
104	1	9	LYS	CB	C	32.298	0.300	1
105	1	9	LYS	CG	C	25.362	0.300	1
106	1	9	LYS	CD	C	29.646	0.300	1
107	1	9	LYS	CE	C	42.134	0.300	1
108	1	9	LYS	N	N	122.043	0.300	1
109	1	10	ASN	H	H	8.034	0.030	1
110	1	10	ASN	HA	H	4.797	0.030	1
111	1	10	ASN	HB2	H	2.940	0.030	2
112	1	10	ASN	HB3	H	3.093	0.030	2
113	1	10	ASN	HD21	H	6.908	0.030	2
114	1	10	ASN	HD22	H	7.586	0.030	2
115	1	10	ASN	C	C	176.027	0.300	1
116	1	10	ASN	CA	C	52.769	0.300	1
117	1	10	ASN	CB	C	38.016	0.300	1
118	1	10	ASN	N	N	114.840	0.300	1
119	1	10	ASN	ND2	N	110.921	0.300	1
120	1	11	GLY	H	H	8.075	0.030	1
121	1	11	GLY	HA2	H	3.901	0.030	2
122	1	11	GLY	HA3	H	4.292	0.030	2
123	1	11	GLY	C	C	174.520	0.300	1
124	1	11	GLY	CA	C	45.520	0.300	1
125	1	11	GLY	N	N	108.010	0.300	1
126	1	12	GLN	H	H	7.788	0.030	1
127	1	12	GLN	HA	H	4.358	0.030	1
128	1	12	GLN	HB2	H	2.127	0.030	1
129	1	12	GLN	HB3	H	2.127	0.030	1
130	1	12	GLN	HG2	H	2.366	0.030	1
131	1	12	GLN	HG3	H	2.366	0.030	1
132	1	12	GLN	HE21	H	7.578	0.030	1
133	1	12	GLN	HE22	H	7.578	0.030	1
134	1	12	GLN	C	C	175.633	0.300	1
135	1	12	GLN	CA	C	56.282	0.300	1
136	1	12	GLN	CB	C	29.227	0.300	1
137	1	12	GLN	CG	C	34.211	0.300	1
138	1	12	GLN	N	N	119.944	0.300	1
139	1	13	ARG	H	H	8.746	0.030	1
140	1	13	ARG	HA	H	5.422	0.030	1
141	1	13	ARG	HB2	H	1.790	0.030	1
142	1	13	ARG	HB3	H	1.790	0.030	1
143	1	13	ARG	HG2	H	1.556	0.030	1
144	1	13	ARG	HG3	H	1.556	0.030	1
145	1	13	ARG	HD2	H	3.199	0.030	1
146	1	13	ARG	HD3	H	3.199	0.030	1
147	1	13	ARG	C	C	176.339	0.300	1
148	1	13	ARG	CA	C	55.074	0.300	1
149	1	13	ARG	CB	C	32.584	0.300	1
150	1	13	ARG	CG	C	27.991	0.300	1
151	1	13	ARG	CD	C	43.423	0.300	1
152	1	13	ARG	N	N	124.094	0.300	1
153	1	14	GLU	H	H	8.789	0.030	1
154	1	14	GLU	HA	H	4.603	0.030	1
155	1	14	GLU	HB2	H	1.831	0.030	2
156	1	14	GLU	HB3	H	2.006	0.030	2
157	1	14	GLU	HG2	H	2.184	0.030	2
158	1	14	GLU	HG3	H	2.307	0.030	2
159	1	14	GLU	C	C	174.239	0.300	1
160	1	14	GLU	CA	C	54.777	0.300	1
161	1	14	GLU	CB	C	34.719	0.300	1
162	1	14	GLU	CG	C	36.084	0.300	1
163	1	14	GLU	N	N	121.659	0.300	1
164	1	15	HIS	H	H	8.418	0.030	1
165	1	15	HIS	HA	H	5.516	0.030	1
166	1	15	HIS	HB2	H	3.082	0.030	1
167	1	15	HIS	HB3	H	3.082	0.030	1
168	1	15	HIS	HD1	H	8.414	0.030	1
169	1	15	HIS	HD2	H	7.143	0.030	1
170	1	15	HIS	HE1	H	8.421	0.030	1
171	1	15	HIS	C	C	172.991	0.300	1
172	1	15	HIS	CA	C	54.656	0.300	1
173	1	15	HIS	CB	C	31.628	0.300	1
174	1	15	HIS	CD2	C	120.278	0.300	1
175	1	15	HIS	CE1	C	136.348	0.300	1
176	1	15	HIS	N	N	120.472	0.300	1
177	1	16	TYR	H	H	9.039	0.030	1
178	1	16	TYR	HA	H	4.772	0.030	1
179	1	16	TYR	HB2	H	2.544	0.030	2
180	1	16	TYR	HB3	H	3.079	0.030	2
181	1	16	TYR	HD1	H	6.999	0.030	1
182	1	16	TYR	HD2	H	6.999	0.030	1
183	1	16	TYR	HE1	H	6.780	0.030	1
184	1	16	TYR	HE2	H	6.780	0.030	1
185	1	16	TYR	C	C	174.466	0.300	1
186	1	16	TYR	CA	C	56.934	0.300	1
187	1	16	TYR	CB	C	43.297	0.300	1
188	1	16	TYR	CD1	C	133.252	0.300	1
189	1	16	TYR	CD2	C	133.252	0.300	1
190	1	16	TYR	CE1	C	118.207	0.300	3
191	1	16	TYR	CE2	C	118.322	0.300	3
192	1	16	TYR	N	N	123.110	0.300	1
193	1	17	THR	H	H	8.794	0.030	1
194	1	17	THR	HA	H	4.849	0.030	1
195	1	17	THR	HB	H	4.007	0.030	1
196	1	17	THR	HG21	H	1.136	0.030	1
197	1	17	THR	HG22	H	1.136	0.030	1
198	1	17	THR	HG23	H	1.136	0.030	1
199	1	17	THR	C	C	173.575	0.300	1
200	1	17	THR	CA	C	61.766	0.300	1
201	1	17	THR	CB	C	70.167	0.300	1
202	1	17	THR	CG2	C	21.802	0.300	1
203	1	17	THR	N	N	118.509	0.300	1
204	1	18	ALA	H	H	8.982	0.030	1
205	1	18	ALA	HA	H	4.838	0.030	1
206	1	18	ALA	HB1	H	1.409	0.030	1
207	1	18	ALA	HB2	H	1.409	0.030	1
208	1	18	ALA	HB3	H	1.409	0.030	1
209	1	18	ALA	C	C	177.826	0.300	1
210	1	18	ALA	CA	C	50.384	0.300	1
211	1	18	ALA	CB	C	21.115	0.300	1
212	1	18	ALA	N	N	127.944	0.300	1
213	1	19	THR	H	H	9.314	0.030	1
214	1	19	THR	HA	H	4.377	0.030	1
215	1	19	THR	HB	H	4.478	0.030	1
216	1	19	THR	HG21	H	1.351	0.030	1
217	1	19	THR	HG22	H	1.351	0.030	1
218	1	19	THR	HG23	H	1.351	0.030	1
219	1	19	THR	C	C	174.114	0.300	1
220	1	19	THR	CA	C	63.153	0.300	1
221	1	19	THR	CB	C	69.479	0.300	1
222	1	19	THR	CG2	C	21.933	0.300	1
223	1	19	THR	N	N	114.898	0.300	1
224	1	20	SER	H	H	7.639	0.030	1
225	1	20	SER	HA	H	4.876	0.030	1
226	1	20	SER	HB2	H	4.060	0.030	2
227	1	20	SER	HB3	H	4.320	0.030	2
228	1	20	SER	C	C	174.880	0.300	1
229	1	20	SER	CA	C	56.590	0.300	1
230	1	20	SER	CB	C	66.579	0.300	1
231	1	20	SER	N	N	113.534	0.300	1
232	1	21	GLU	H	H	9.235	0.030	1
233	1	21	GLU	HA	H	4.102	0.030	1
234	1	21	GLU	HB2	H	2.127	0.030	1
235	1	21	GLU	HB3	H	2.127	0.030	1
236	1	21	GLU	HG2	H	2.272	0.030	2
237	1	21	GLU	HG3	H	2.549	0.030	2
238	1	21	GLU	C	C	178.315	0.300	1
239	1	21	GLU	CA	C	60.137	0.300	1
240	1	21	GLU	CB	C	29.154	0.300	1
241	1	21	GLU	CG	C	37.874	0.300	1
242	1	21	GLU	N	N	123.060	0.300	1
243	1	22	ASP	H	H	8.464	0.030	1
244	1	22	ASP	HA	H	4.396	0.030	1
245	1	22	ASP	HB2	H	2.641	0.030	1
246	1	22	ASP	HB3	H	2.641	0.030	1
247	1	22	ASP	C	C	178.550	0.300	1
248	1	22	ASP	CA	C	57.606	0.300	1
249	1	22	ASP	CB	C	40.862	0.300	1
250	1	22	ASP	N	N	119.082	0.300	1
251	1	23	GLU	H	H	7.766	0.030	1
252	1	23	GLU	HA	H	4.037	0.030	1
253	1	23	GLU	HB2	H	2.140	0.030	2
254	1	23	GLU	HB3	H	2.235	0.030	2
255	1	23	GLU	HG2	H	2.250	0.030	2
256	1	23	GLU	HG3	H	2.422	0.030	2
257	1	23	GLU	C	C	178.666	0.300	1
258	1	23	GLU	CA	C	59.161	0.300	1
259	1	23	GLU	CB	C	30.019	0.300	1
260	1	23	GLU	CG	C	36.296	0.300	1
261	1	23	GLU	N	N	120.098	0.300	1
262	1	24	ALA	H	H	7.977	0.030	1
263	1	24	ALA	HA	H	3.795	0.030	1
264	1	24	ALA	HB1	H	1.456	0.030	1
265	1	24	ALA	HB2	H	1.456	0.030	1
266	1	24	ALA	HB3	H	1.456	0.030	1
267	1	24	ALA	C	C	178.577	0.300	1
268	1	24	ALA	CA	C	55.391	0.300	1
269	1	24	ALA	CB	C	18.372	0.300	1
270	1	24	ALA	N	N	120.536	0.300	1
271	1	25	ARG	H	H	8.349	0.030	1
272	1	25	ARG	HA	H	3.736	0.030	1
273	1	25	ARG	HB2	H	1.468	0.030	1
274	1	25	ARG	HB3	H	1.468	0.030	1
275	1	25	ARG	HG2	H	1.917	0.030	1
276	1	25	ARG	HG3	H	1.917	0.030	1
277	1	25	ARG	HD2	H	3.307	0.030	1
278	1	25	ARG	HD3	H	3.307	0.030	1
279	1	25	ARG	C	C	178.343	0.300	1
280	1	25	ARG	CA	C	60.578	0.300	1
281	1	25	ARG	CB	C	29.891	0.300	1
282	1	25	ARG	CG	C	29.948	0.300	1
283	1	25	ARG	CD	C	43.194	0.300	1
284	1	25	ARG	N	N	116.257	0.300	1
285	1	26	LYS	H	H	7.605	0.030	1
286	1	26	LYS	HA	H	4.076	0.030	1
287	1	26	LYS	HB2	H	1.969	0.030	1
288	1	26	LYS	HB3	H	1.969	0.030	1
289	1	26	LYS	HG2	H	1.639	0.030	1
290	1	26	LYS	HG3	H	1.639	0.030	1
291	1	26	LYS	HD2	H	1.645	0.030	2
292	1	26	LYS	HD3	H	1.688	0.030	2
293	1	26	LYS	HE2	H	2.957	0.030	1
294	1	26	LYS	HE3	H	2.957	0.030	1
295	1	26	LYS	C	C	179.478	0.300	1
296	1	26	LYS	CA	C	59.629	0.300	1
297	1	26	LYS	CB	C	32.371	0.300	1
298	1	26	LYS	CG	C	25.492	0.300	1
299	1	26	LYS	CD	C	29.245	0.300	1
300	1	26	LYS	CE	C	42.173	0.300	1
301	1	26	LYS	N	N	119.073	0.300	1
302	1	27	ILE	H	H	7.951	0.030	1
303	1	27	ILE	HA	H	3.439	0.030	1
304	1	27	ILE	HB	H	1.762	0.030	1
305	1	27	ILE	HG12	H	0.742	0.030	2
306	1	27	ILE	HG13	H	1.697	0.030	2
307	1	27	ILE	HG21	H	0.652	0.030	1
308	1	27	ILE	HG22	H	0.652	0.030	1
309	1	27	ILE	HG23	H	0.652	0.030	1
310	1	27	ILE	HD11	H	0.329	0.030	1
311	1	27	ILE	HD12	H	0.329	0.030	1
312	1	27	ILE	HD13	H	0.329	0.030	1
313	1	27	ILE	C	C	178.819	0.300	1
314	1	27	ILE	CA	C	65.388	0.300	1
315	1	27	ILE	CB	C	38.171	0.300	1
316	1	27	ILE	CG1	C	29.025	0.300	1
317	1	27	ILE	CG2	C	14.076	0.300	1
318	1	27	ILE	CD1	C	16.667	0.300	1
319	1	27	ILE	N	N	120.809	0.300	1
320	1	28	ILE	H	H	8.198	0.030	1
321	1	28	ILE	HA	H	3.396	0.030	1
322	1	28	ILE	HB	H	1.883	0.030	1
323	1	28	ILE	HG12	H	0.883	0.030	2
324	1	28	ILE	HG13	H	1.827	0.030	2
325	1	28	ILE	HG21	H	0.837	0.030	1
326	1	28	ILE	HG22	H	0.837	0.030	1
327	1	28	ILE	HG23	H	0.837	0.030	1
328	1	28	ILE	HD11	H	0.818	0.030	1
329	1	28	ILE	HD12	H	0.818	0.030	1
330	1	28	ILE	HD13	H	0.818	0.030	1
331	1	28	ILE	C	C	176.846	0.300	1
332	1	28	ILE	CA	C	65.926	0.300	1
333	1	28	ILE	CB	C	38.201	0.300	1
334	1	28	ILE	CG1	C	29.800	0.300	1
335	1	28	ILE	CG2	C	17.584	0.300	1
336	1	28	ILE	CD1	C	14.170	0.300	1
337	1	28	ILE	N	N	120.428	0.300	1
338	1	29	GLU	H	H	8.547	0.030	1
339	1	29	GLU	HA	H	3.828	0.030	1
340	1	29	GLU	HB2	H	2.065	0.030	2
341	1	29	GLU	HB3	H	2.143	0.030	2
342	1	29	GLU	HG2	H	2.192	0.030	2
343	1	29	GLU	HG3	H	2.415	0.030	2
344	1	29	GLU	C	C	179.024	0.300	1
345	1	29	GLU	CA	C	60.191	0.300	1
346	1	29	GLU	CB	C	29.523	0.300	1
347	1	29	GLU	CG	C	36.515	0.300	1
348	1	29	GLU	N	N	119.579	0.300	1
349	1	30	LYS	H	H	7.675	0.030	1
350	1	30	LYS	HA	H	3.951	0.030	1
351	1	30	LYS	HB2	H	1.881	0.030	1
352	1	30	LYS	HB3	H	1.881	0.030	1
353	1	30	LYS	HG2	H	1.424	0.030	2
354	1	30	LYS	HG3	H	1.635	0.030	2
355	1	30	LYS	HE2	H	2.953	0.030	1
356	1	30	LYS	HE3	H	2.953	0.030	1
357	1	30	LYS	C	C	178.899	0.300	1
358	1	30	LYS	CA	C	59.422	0.300	1
359	1	30	LYS	CB	C	32.467	0.300	1
360	1	30	LYS	CG	C	25.568	0.300	1
361	1	30	LYS	CE	C	42.164	0.300	1
362	1	30	LYS	N	N	117.456	0.300	1
363	1	31	ALA	H	H	8.049	0.030	1
364	1	31	ALA	HA	H	4.011	0.030	1
365	1	31	ALA	HB1	H	1.456	0.030	1
366	1	31	ALA	HB2	H	1.456	0.030	1
367	1	31	ALA	HB3	H	1.456	0.030	1
368	1	31	ALA	C	C	179.871	0.300	1
369	1	31	ALA	CA	C	55.072	0.300	1
370	1	31	ALA	CB	C	19.196	0.300	1
371	1	31	ALA	N	N	122.282	0.300	1
372	1	32	VAL	H	H	8.593	0.030	1
373	1	32	VAL	HA	H	3.729	0.030	1
374	1	32	VAL	HB	H	2.207	0.030	1
375	1	32	VAL	HG11	H	0.958	0.030	2
376	1	32	VAL	HG12	H	0.958	0.030	2
377	1	32	VAL	HG13	H	0.958	0.030	2
378	1	32	VAL	HG21	H	1.001	0.030	2
379	1	32	VAL	HG22	H	1.001	0.030	2
380	1	32	VAL	HG23	H	1.001	0.030	2
381	1	32	VAL	C	C	179.602	0.300	1
382	1	32	VAL	CA	C	66.195	0.300	1
383	1	32	VAL	CB	C	31.522	0.300	1
384	1	32	VAL	CG1	C	21.606	0.300	2
385	1	32	VAL	CG2	C	22.478	0.300	2
386	1	32	VAL	N	N	117.022	0.300	1
387	1	33	ARG	H	H	7.640	0.030	1
388	1	33	ARG	HA	H	4.156	0.030	1
389	1	33	ARG	HB2	H	1.988	0.030	1
390	1	33	ARG	HB3	H	1.988	0.030	1
391	1	33	ARG	HG2	H	1.731	0.030	1
392	1	33	ARG	HG3	H	1.731	0.030	1
393	1	33	ARG	HD2	H	3.228	0.030	1
394	1	33	ARG	HD3	H	3.228	0.030	1
395	1	33	ARG	C	C	177.697	0.300	1
396	1	33	ARG	CA	C	58.767	0.300	1
397	1	33	ARG	CB	C	30.075	0.300	1
398	1	33	ARG	CG	C	28.058	0.300	1
399	1	33	ARG	CD	C	43.470	0.300	1
400	1	33	ARG	N	N	119.272	0.300	1
401	1	34	ARG	H	H	7.659	0.030	1
402	1	34	ARG	HA	H	4.443	0.030	1
403	1	34	ARG	HB2	H	2.019	0.030	1
404	1	34	ARG	HB3	H	2.019	0.030	1
405	1	34	ARG	HG2	H	1.814	0.030	2
406	1	34	ARG	HG3	H	1.856	0.030	2
407	1	34	ARG	HD2	H	3.164	0.030	2
408	1	34	ARG	HD3	H	3.258	0.030	2
409	1	34	ARG	C	C	176.923	0.300	1
410	1	34	ARG	CA	C	56.976	0.300	1
411	1	34	ARG	CB	C	30.950	0.300	1
412	1	34	ARG	CG	C	27.422	0.300	1
413	1	34	ARG	CD	C	44.108	0.300	1
414	1	34	ARG	N	N	117.218	0.300	1
415	1	35	GLY	H	H	7.899	0.030	1
416	1	35	GLY	HA2	H	3.876	0.030	2
417	1	35	GLY	HA3	H	4.263	0.030	2
418	1	35	GLY	C	C	174.494	0.300	1
419	1	35	GLY	CA	C	46.090	0.300	1
420	1	35	GLY	N	N	108.541	0.300	1
421	1	36	ILE	H	H	8.121	0.030	1
422	1	36	ILE	HA	H	4.287	0.030	1
423	1	36	ILE	HB	H	1.877	0.030	1
424	1	36	ILE	HG12	H	1.309	0.030	2
425	1	36	ILE	HG13	H	1.418	0.030	2
426	1	36	ILE	HG21	H	0.928	0.030	1
427	1	36	ILE	HG22	H	0.928	0.030	1
428	1	36	ILE	HG23	H	0.928	0.030	1
429	1	36	ILE	C	C	174.402	0.300	1
430	1	36	ILE	CA	C	60.369	0.300	1
431	1	36	ILE	CB	C	39.185	0.300	1
432	1	36	ILE	CG1	C	27.349	0.300	1
433	1	36	ILE	CG2	C	19.553	0.300	1
434	1	36	ILE	N	N	121.706	0.300	1
435	1	37	LYS	H	H	8.598	0.030	1
436	1	37	LYS	HA	H	4.569	0.030	1
437	1	37	LYS	HB2	H	1.665	0.030	2
438	1	37	LYS	HB3	H	1.820	0.030	2
439	1	37	LYS	HG2	H	1.386	0.030	2
440	1	37	LYS	HG3	H	1.476	0.030	2
441	1	37	LYS	HD2	H	1.692	0.030	1
442	1	37	LYS	HD3	H	1.692	0.030	1
443	1	37	LYS	HE2	H	3.020	0.030	1
444	1	37	LYS	HE3	H	3.020	0.030	1
445	1	37	LYS	C	C	176.047	0.300	1
446	1	37	LYS	CA	C	56.701	0.300	1
447	1	37	LYS	CB	C	34.924	0.300	1
448	1	37	LYS	CG	C	24.751	0.300	1
449	1	37	LYS	CD	C	29.364	0.300	1
450	1	37	LYS	CE	C	42.118	0.300	1
451	1	37	LYS	N	N	121.814	0.300	1
452	1	38	ARG	H	H	7.641	0.030	1
453	1	38	ARG	HA	H	5.119	0.030	1
454	1	38	ARG	HB2	H	1.809	0.030	1
455	1	38	ARG	HB3	H	1.809	0.030	1
456	1	38	ARG	HG2	H	1.510	0.030	1
457	1	38	ARG	HG3	H	1.510	0.030	1
458	1	38	ARG	HD2	H	3.178	0.030	1
459	1	38	ARG	HD3	H	3.178	0.030	1
460	1	38	ARG	C	C	173.547	0.300	1
461	1	38	ARG	CA	C	55.428	0.300	1
462	1	38	ARG	CB	C	33.967	0.300	1
463	1	38	ARG	CG	C	27.793	0.300	1
464	1	38	ARG	CD	C	43.392	0.300	1
465	1	38	ARG	N	N	118.734	0.300	1
466	1	39	ILE	H	H	8.479	0.030	1
467	1	39	ILE	HA	H	4.961	0.030	1
468	1	39	ILE	HB	H	1.675	0.030	1
469	1	39	ILE	HG12	H	0.929	0.030	2
470	1	39	ILE	HG13	H	1.562	0.030	2
471	1	39	ILE	HG21	H	0.825	0.030	1
472	1	39	ILE	HG22	H	0.825	0.030	1
473	1	39	ILE	HG23	H	0.825	0.030	1
474	1	39	ILE	HD11	H	0.744	0.030	1
475	1	39	ILE	HD12	H	0.744	0.030	1
476	1	39	ILE	HD13	H	0.744	0.030	1
477	1	39	ILE	C	C	173.565	0.300	1
478	1	39	ILE	CA	C	60.195	0.300	1
479	1	39	ILE	CB	C	41.964	0.300	1
480	1	39	ILE	CG1	C	28.051	0.300	1
481	1	39	ILE	CG2	C	16.807	0.300	1
482	1	39	ILE	CD1	C	14.928	0.300	1
483	1	39	ILE	N	N	122.991	0.300	1
484	1	40	GLU	H	H	9.163	0.030	1
485	1	40	GLU	HA	H	5.035	0.030	1
486	1	40	GLU	HB2	H	1.955	0.030	2
487	1	40	GLU	HB3	H	2.041	0.030	2
488	1	40	GLU	HG2	H	2.132	0.030	2
489	1	40	GLU	HG3	H	2.237	0.030	2
490	1	40	GLU	C	C	174.804	0.300	1
491	1	40	GLU	CA	C	54.866	0.300	1
492	1	40	GLU	CB	C	32.791	0.300	1
493	1	40	GLU	CG	C	36.334	0.300	1
494	1	40	GLU	N	N	126.357	0.300	1
495	1	41	LEU	H	H	8.616	0.030	1
496	1	41	LEU	HA	H	5.435	0.030	1
497	1	41	LEU	HB2	H	1.327	0.030	2
498	1	41	LEU	HB3	H	1.763	0.030	2
499	1	41	LEU	C	C	176.553	0.300	1
500	1	41	LEU	CA	C	53.401	0.300	1
501	1	41	LEU	CB	C	45.704	0.300	1
502	1	41	LEU	N	N	123.400	0.300	1
503	1	42	ARG	H	H	8.981	0.030	1
504	1	42	ARG	HA	H	4.891	0.030	1
505	1	42	ARG	HB2	H	1.789	0.030	2
506	1	42	ARG	HB3	H	1.917	0.030	2
507	1	42	ARG	HG2	H	1.655	0.030	1
508	1	42	ARG	HG3	H	1.655	0.030	1
509	1	42	ARG	HD2	H	3.273	0.030	1
510	1	42	ARG	HD3	H	3.273	0.030	1
511	1	42	ARG	C	C	176.099	0.300	1
512	1	42	ARG	CA	C	55.479	0.300	1
513	1	42	ARG	CB	C	33.279	0.300	1
514	1	42	ARG	CG	C	27.814	0.300	1
515	1	42	ARG	CD	C	43.491	0.300	1
516	1	42	ARG	N	N	122.235	0.300	1
517	1	43	GLY	H	H	8.983	0.030	1
518	1	43	GLY	HA2	H	3.868	0.030	2
519	1	43	GLY	HA3	H	4.332	0.030	2
520	1	43	GLY	C	C	174.691	0.300	1
521	1	43	GLY	CA	C	46.167	0.300	1
522	1	43	GLY	N	N	112.968	0.300	1
523	1	44	ALA	H	H	8.057	0.030	1
524	1	44	ALA	HA	H	4.507	0.030	1
525	1	44	ALA	HB1	H	1.396	0.030	1
526	1	44	ALA	HB2	H	1.396	0.030	1
527	1	44	ALA	HB3	H	1.396	0.030	1
528	1	44	ALA	C	C	176.825	0.300	1
529	1	44	ALA	CA	C	51.168	0.300	1
530	1	44	ALA	CB	C	22.073	0.300	1
531	1	44	ALA	N	N	122.161	0.300	1
532	1	45	SER	H	H	8.917	0.030	1
533	1	45	SER	HA	H	4.408	0.030	1
534	1	45	SER	HB2	H	4.181	0.030	2
535	1	45	SER	HB3	H	4.373	0.030	2
536	1	45	SER	C	C	174.238	0.300	1
537	1	45	SER	CA	C	57.573	0.300	1
538	1	45	SER	CB	C	64.599	0.300	1
539	1	45	SER	N	N	118.228	0.300	1
540	1	46	GLU	H	H	8.866	0.030	1
541	1	46	GLU	HA	H	3.981	0.030	1
542	1	46	GLU	HB2	H	2.071	0.030	1
543	1	46	GLU	HB3	H	2.071	0.030	1
544	1	46	GLU	HG2	H	2.339	0.030	2
545	1	46	GLU	HG3	H	2.420	0.030	2
546	1	46	GLU	C	C	179.059	0.300	1
547	1	46	GLU	CA	C	59.754	0.300	1
548	1	46	GLU	CB	C	29.443	0.300	1
549	1	46	GLU	CG	C	36.576	0.300	1
550	1	46	GLU	N	N	119.933	0.300	1
551	1	47	GLN	H	H	8.355	0.030	1
552	1	47	GLN	HA	H	3.893	0.030	1
553	1	47	GLN	HB2	H	1.987	0.030	2
554	1	47	GLN	HB3	H	2.204	0.030	2
555	1	47	GLN	HG2	H	2.323	0.030	2
556	1	47	GLN	HG3	H	2.461	0.030	2
557	1	47	GLN	HE21	H	6.956	0.030	2
558	1	47	GLN	HE22	H	7.927	0.030	2
559	1	47	GLN	C	C	177.134	0.300	1
560	1	47	GLN	CA	C	58.945	0.300	1
561	1	47	GLN	CB	C	28.389	0.300	1
562	1	47	GLN	CG	C	33.874	0.300	1
563	1	47	GLN	N	N	117.990	0.300	1
564	1	47	GLN	NE2	N	115.666	0.300	1
565	1	48	LEU	H	H	7.840	0.030	1
566	1	48	LEU	HA	H	4.193	0.030	1
567	1	48	LEU	HB2	H	1.518	0.030	2
568	1	48	LEU	HB3	H	1.877	0.030	2
569	1	48	LEU	HD11	H	0.930	0.030	2
570	1	48	LEU	HD12	H	0.930	0.030	2
571	1	48	LEU	HD13	H	0.930	0.030	2
572	1	48	LEU	HD21	H	0.939	0.030	2
573	1	48	LEU	HD22	H	0.939	0.030	2
574	1	48	LEU	HD23	H	0.939	0.030	2
575	1	48	LEU	C	C	178.493	0.300	1
576	1	48	LEU	CA	C	57.950	0.300	1
577	1	48	LEU	CB	C	41.023	0.300	1
578	1	48	LEU	CD1	C	23.788	0.300	2
579	1	48	LEU	CD2	C	26.804	0.300	2
580	1	48	LEU	N	N	121.202	0.300	1
581	1	49	ILE	H	H	8.016	0.030	1
582	1	49	ILE	HA	H	3.447	0.030	1
583	1	49	ILE	HB	H	1.899	0.030	1
584	1	49	ILE	HG12	H	1.007	0.030	2
585	1	49	ILE	HG13	H	1.649	0.030	2
586	1	49	ILE	HG21	H	0.898	0.030	1
587	1	49	ILE	HG22	H	0.898	0.030	1
588	1	49	ILE	HG23	H	0.898	0.030	1
589	1	49	ILE	HD11	H	0.796	0.030	1
590	1	49	ILE	HD12	H	0.796	0.030	1
591	1	49	ILE	HD13	H	0.796	0.030	1
592	1	49	ILE	C	C	178.555	0.300	1
593	1	49	ILE	CA	C	65.464	0.300	1
594	1	49	ILE	CB	C	37.654	0.300	1
595	1	49	ILE	CG1	C	29.274	0.300	1
596	1	49	ILE	CG2	C	17.272	0.300	1
597	1	49	ILE	CD1	C	12.982	0.300	1
598	1	49	ILE	N	N	118.775	0.300	1
599	1	50	ARG	H	H	7.955	0.030	1
600	1	50	ARG	HA	H	4.086	0.030	1
601	1	50	ARG	HB2	H	1.989	0.030	1
602	1	50	ARG	HB3	H	1.989	0.030	1
603	1	50	ARG	HG2	H	1.657	0.030	2
604	1	50	ARG	HG3	H	1.870	0.030	2
605	1	50	ARG	HD2	H	3.236	0.030	2
606	1	50	ARG	HD3	H	3.258	0.030	2
607	1	50	ARG	C	C	179.630	0.300	1
608	1	50	ARG	CA	C	59.707	0.300	1
609	1	50	ARG	CB	C	29.962	0.300	1
610	1	50	ARG	CG	C	27.792	0.300	1
611	1	50	ARG	CD	C	43.536	0.300	1
612	1	50	ARG	N	N	119.883	0.300	1
613	1	51	ASP	H	H	8.541	0.030	1
614	1	51	ASP	HA	H	4.466	0.030	1
615	1	51	ASP	HB2	H	2.645	0.030	2
616	1	51	ASP	HB3	H	2.887	0.030	2
617	1	51	ASP	C	C	179.265	0.300	1
618	1	51	ASP	CA	C	57.448	0.300	1
619	1	51	ASP	CB	C	39.991	0.300	1
620	1	51	ASP	N	N	121.202	0.300	1
621	1	52	MET	H	H	8.633	0.030	1
622	1	52	MET	HA	H	4.258	0.030	1
623	1	52	MET	HB2	H	1.951	0.030	2
624	1	52	MET	HB3	H	2.414	0.030	2
625	1	52	MET	C	C	177.764	0.300	1
626	1	52	MET	CA	C	57.324	0.300	1
627	1	52	MET	CB	C	32.152	0.300	1
628	1	52	MET	CG	C	32.087	0.300	1
629	1	52	MET	CE	C	14.199	0.300	1
630	1	52	MET	N	N	120.183	0.300	1
631	1	53	GLN	H	H	8.138	0.030	1
632	1	53	GLN	HA	H	3.926	0.030	1
633	1	53	GLN	HB2	H	2.159	0.030	2
634	1	53	GLN	HB3	H	2.397	0.030	2
635	1	53	GLN	HG2	H	2.626	0.030	1
636	1	53	GLN	HG3	H	2.626	0.030	1
637	1	53	GLN	HE21	H	6.910	0.030	2
638	1	53	GLN	HE22	H	7.289	0.030	2
639	1	53	GLN	C	C	178.824	0.300	1
640	1	53	GLN	CA	C	59.297	0.300	1
641	1	53	GLN	CB	C	28.480	0.300	1
642	1	53	GLN	CG	C	34.320	0.300	1
643	1	53	GLN	N	N	118.791	0.300	1
644	1	53	GLN	NE2	N	110.898	0.300	1
645	1	54	GLU	H	H	7.808	0.030	1
646	1	54	GLU	HA	H	4.207	0.030	1
647	1	54	GLU	HB2	H	2.205	0.030	1
648	1	54	GLU	HB3	H	2.205	0.030	1
649	1	54	GLU	HG2	H	2.415	0.030	1
650	1	54	GLU	HG3	H	2.415	0.030	1
651	1	54	GLU	C	C	179.066	0.300	1
652	1	54	GLU	CA	C	59.057	0.300	1
653	1	54	GLU	CB	C	29.435	0.300	1
654	1	54	GLU	CG	C	35.801	0.300	1
655	1	54	GLU	N	N	119.156	0.300	1
656	1	55	ILE	H	H	8.063	0.030	1
657	1	55	ILE	HA	H	3.836	0.030	1
658	1	55	ILE	HB	H	1.899	0.030	1
659	1	55	ILE	HG12	H	1.165	0.030	1
660	1	55	ILE	HG13	H	1.165	0.030	1
661	1	55	ILE	HG21	H	0.866	0.030	1
662	1	55	ILE	HG22	H	0.866	0.030	1
663	1	55	ILE	HG23	H	0.866	0.030	1
664	1	55	ILE	HD11	H	0.822	0.030	1
665	1	55	ILE	HD12	H	0.822	0.030	1
666	1	55	ILE	HD13	H	0.822	0.030	1
667	1	55	ILE	C	C	178.099	0.300	1
668	1	55	ILE	CA	C	64.771	0.300	1
669	1	55	ILE	CB	C	38.456	0.300	1
670	1	55	ILE	CG1	C	29.221	0.300	1
671	1	55	ILE	CG2	C	17.526	0.300	1
672	1	55	ILE	CD1	C	13.278	0.300	1
673	1	55	ILE	N	N	120.705	0.300	1
674	1	56	ALA	H	H	8.409	0.030	1
675	1	56	ALA	HA	H	3.997	0.030	1
676	1	56	ALA	HB1	H	1.499	0.030	1
677	1	56	ALA	HB2	H	1.499	0.030	1
678	1	56	ALA	HB3	H	1.499	0.030	1
679	1	56	ALA	C	C	179.678	0.300	1
680	1	56	ALA	CA	C	55.148	0.300	1
681	1	56	ALA	CB	C	18.544	0.300	1
682	1	56	ALA	N	N	120.680	0.300	1
683	1	57	LYS	H	H	7.806	0.030	1
684	1	57	LYS	HA	H	4.201	0.030	1
685	1	57	LYS	HB2	H	2.028	0.030	1
686	1	57	LYS	HB3	H	2.028	0.030	1
687	1	57	LYS	HG2	H	1.509	0.030	2
688	1	57	LYS	HG3	H	1.659	0.030	2
689	1	57	LYS	HE2	H	3.023	0.030	1
690	1	57	LYS	HE3	H	3.023	0.030	1
691	1	57	LYS	C	C	178.950	0.300	1
692	1	57	LYS	CA	C	59.030	0.300	1
693	1	57	LYS	CB	C	32.641	0.300	1
694	1	57	LYS	CG	C	25.081	0.300	1
695	1	57	LYS	CE	C	42.136	0.300	1
696	1	57	LYS	N	N	117.535	0.300	1
697	1	58	GLN	H	H	8.005	0.030	1
698	1	58	GLN	HA	H	4.199	0.030	1
699	1	58	GLN	HB2	H	2.257	0.030	1
700	1	58	GLN	HB3	H	2.257	0.030	1
701	1	58	GLN	HG2	H	2.485	0.030	2
702	1	58	GLN	HG3	H	2.603	0.030	2
703	1	58	GLN	HE21	H	6.827	0.030	2
704	1	58	GLN	HE22	H	7.565	0.030	2
705	1	58	GLN	C	C	177.860	0.300	1
706	1	58	GLN	CA	C	58.188	0.300	1
707	1	58	GLN	CB	C	29.054	0.300	1
708	1	58	GLN	CG	C	33.912	0.300	1
709	1	58	GLN	N	N	117.986	0.300	1
710	1	58	GLN	NE2	N	111.423	0.300	1
711	1	59	ILE	H	H	7.850	0.030	1
712	1	59	ILE	HA	H	4.460	0.030	1
713	1	59	ILE	HB	H	2.092	0.030	1
714	1	59	ILE	HG12	H	1.430	0.030	1
715	1	59	ILE	HG13	H	1.430	0.030	1
716	1	59	ILE	HG21	H	0.968	0.030	1
717	1	59	ILE	HG22	H	0.968	0.030	1
718	1	59	ILE	HG23	H	0.968	0.030	1
719	1	59	ILE	HD11	H	0.850	0.030	1
720	1	59	ILE	HD12	H	0.850	0.030	1
721	1	59	ILE	HD13	H	0.850	0.030	1
722	1	59	ILE	C	C	176.537	0.300	1
723	1	59	ILE	CA	C	61.048	0.300	1
724	1	59	ILE	CB	C	38.878	0.300	1
725	1	59	ILE	CG1	C	27.289	0.300	1
726	1	59	ILE	CG2	C	17.797	0.300	1
727	1	59	ILE	CD1	C	13.825	0.300	1
728	1	59	ILE	N	N	113.293	0.300	1
729	1	60	GLY	H	H	7.973	0.030	1
730	1	60	GLY	HA2	H	3.966	0.030	2
731	1	60	GLY	HA3	H	4.124	0.030	2
732	1	60	GLY	C	C	174.520	0.300	1
733	1	60	GLY	CA	C	46.435	0.300	1
734	1	60	GLY	N	N	110.237	0.300	1
735	1	61	LEU	H	H	7.858	0.030	1
736	1	61	LEU	HA	H	4.591	0.030	1
737	1	61	LEU	HB2	H	1.537	0.030	1
738	1	61	LEU	HB3	H	1.537	0.030	1
739	1	61	LEU	HD11	H	0.771	0.030	1
740	1	61	LEU	HD12	H	0.771	0.030	1
741	1	61	LEU	HD13	H	0.771	0.030	1
742	1	61	LEU	C	C	176.174	0.300	1
743	1	61	LEU	CA	C	54.502	0.300	1
744	1	61	LEU	CB	C	44.014	0.300	1
745	1	61	LEU	CD1	C	24.494	0.300	1
746	1	61	LEU	CD2	C	24.494	0.300	1
747	1	61	LEU	N	N	120.828	0.300	1
748	1	62	GLN	H	H	8.362	0.030	1
749	1	62	GLN	HA	H	4.530	0.030	1
750	1	62	GLN	HB2	H	2.009	0.030	2
751	1	62	GLN	HB3	H	2.067	0.030	2
752	1	62	GLN	HG2	H	2.326	0.030	2
753	1	62	GLN	HG3	H	2.376	0.030	2
754	1	62	GLN	C	C	174.694	0.300	1
755	1	62	GLN	CA	C	55.379	0.300	1
756	1	62	GLN	CB	C	30.058	0.300	1
757	1	62	GLN	CG	C	33.915	0.300	1
758	1	62	GLN	N	N	121.457	0.300	1
759	1	63	TYR	H	H	8.390	0.030	1
760	1	63	TYR	HA	H	5.284	0.030	1
761	1	63	TYR	HB2	H	2.830	0.030	2
762	1	63	TYR	HB3	H	2.857	0.030	2
763	1	63	TYR	HD1	H	6.955	0.030	1
764	1	63	TYR	HD2	H	6.955	0.030	1
765	1	63	TYR	HE1	H	6.766	0.030	1
766	1	63	TYR	HE2	H	6.766	0.030	1
767	1	63	TYR	C	C	174.756	0.300	1
768	1	63	TYR	CA	C	56.825	0.300	1
769	1	63	TYR	CB	C	40.590	0.300	1
770	1	63	TYR	CD1	C	132.844	0.300	1
771	1	63	TYR	CD2	C	132.844	0.300	1
772	1	63	TYR	CE1	C	118.311	0.300	1
773	1	63	TYR	CE2	C	118.311	0.300	1
774	1	63	TYR	N	N	122.647	0.300	1
775	1	64	ARG	H	H	8.277	0.030	1
776	1	64	ARG	HA	H	4.542	0.030	1
777	1	64	ARG	HB2	H	1.798	0.030	2
778	1	64	ARG	HB3	H	1.882	0.030	2
779	1	64	ARG	HG2	H	1.597	0.030	1
780	1	64	ARG	HG3	H	1.597	0.030	1
781	1	64	ARG	HD2	H	3.183	0.030	1
782	1	64	ARG	HD3	H	3.183	0.030	1
783	1	64	ARG	C	C	175.886	0.300	1
784	1	64	ARG	CA	C	55.300	0.300	1
785	1	64	ARG	CB	C	32.619	0.300	1
786	1	64	ARG	CG	C	27.234	0.300	1
787	1	64	ARG	CD	C	43.416	0.300	1
788	1	64	ARG	N	N	123.906	0.300	1
789	1	65	THR	H	H	8.462	0.030	1
790	1	65	THR	HA	H	4.608	0.030	1
791	1	65	THR	HB	H	4.350	0.030	1
792	1	65	THR	HG21	H	1.255	0.030	1
793	1	65	THR	HG22	H	1.255	0.030	1
794	1	65	THR	HG23	H	1.255	0.030	1
795	1	65	THR	C	C	174.394	0.300	1
796	1	65	THR	CA	C	61.972	0.300	1
797	1	65	THR	CB	C	69.812	0.300	1
798	1	65	THR	CG2	C	21.893	0.300	1
799	1	65	THR	N	N	114.294	0.300	1
800	1	66	ASP	H	H	8.218	0.030	1
801	1	66	ASP	HA	H	4.688	0.030	1
802	1	66	ASP	HB2	H	2.739	0.030	2
803	1	66	ASP	HB3	H	2.875	0.030	2
804	1	66	ASP	C	C	176.675	0.300	1
805	1	66	ASP	CA	C	54.072	0.300	1
806	1	66	ASP	CB	C	41.213	0.300	1
807	1	66	ASP	N	N	121.132	0.300	1
808	1	67	GLY	H	H	8.482	0.030	1
809	1	67	GLY	HA2	H	4.003	0.030	2
810	1	67	GLY	HA3	H	4.086	0.030	2
811	1	67	GLY	C	C	174.299	0.300	1
812	1	67	GLY	CA	C	45.596	0.300	1
813	1	67	GLY	N	N	109.591	0.300	1
814	1	68	SER	H	H	8.231	0.030	1
815	1	68	SER	HA	H	4.513	0.030	1
816	1	68	SER	HB2	H	3.916	0.030	1
817	1	68	SER	HB3	H	3.916	0.030	1
818	1	68	SER	C	C	174.434	0.300	1
819	1	68	SER	CA	C	58.945	0.300	1
820	1	68	SER	CB	C	64.090	0.300	1
821	1	68	SER	N	N	115.658	0.300	1
822	1	69	LEU	H	H	8.295	0.030	1
823	1	69	LEU	HA	H	4.521	0.030	1
824	1	69	LEU	HB2	H	1.546	0.030	2
825	1	69	LEU	HB3	H	1.638	0.030	2
826	1	69	LEU	HD11	H	0.860	0.030	2
827	1	69	LEU	HD12	H	0.860	0.030	2
828	1	69	LEU	HD13	H	0.860	0.030	2
829	1	69	LEU	HD21	H	0.897	0.030	2
830	1	69	LEU	HD22	H	0.897	0.030	2
831	1	69	LEU	HD23	H	0.897	0.030	2
832	1	69	LEU	C	C	177.245	0.300	1
833	1	69	LEU	CA	C	55.210	0.300	1
834	1	69	LEU	CB	C	42.683	0.300	1
835	1	69	LEU	CD1	C	23.946	0.300	2
836	1	69	LEU	CD2	C	25.242	0.300	2
837	1	69	LEU	N	N	123.033	0.300	1
838	1	70	GLU	H	H	8.348	0.030	1
839	1	70	GLU	HA	H	4.329	0.030	1
840	1	70	GLU	HB2	H	1.890	0.030	2
841	1	70	GLU	HB3	H	1.943	0.030	2
842	1	70	GLU	HG2	H	2.200	0.030	1
843	1	70	GLU	HG3	H	2.200	0.030	1
844	1	70	GLU	CA	C	56.298	0.300	1
845	1	70	GLU	CB	C	30.989	0.300	1
846	1	70	GLU	CG	C	36.108	0.300	1
847	1	70	GLU	N	N	120.916	0.300	1
848	1	71	HIS	H	H	8.355	0.030	1
849	1	71	HIS	HA	H	3.902	0.030	1
850	1	71	HIS	CA	C	59.006	0.300	1
851	1	71	HIS	CB	C	28.411	0.300	1
852	1	72	HIS	HA	H	3.919	0.030	1
853	1	72	HIS	CA	C	59.151	0.300	1
854	1	72	HIS	CB	C	28.439	0.300	1

Release date

2020-05-06

Citation

Exploration of novel αβ-protein folds through de novo design
Minami, S., Kobayashi, N., Sugiki, T., Nagashima, T., Fujiwara, T., Koga, R., Chikenji, G., Koga, N.
Nat. Struct. Mol. Biol. (2023), 30, 1132-1140, PubMed 37400653 , DOI 10.1038/s41594-023-01029-0 , Abstract

Related entities 1. NF2, : 1 : 4 entities Detail

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6.0, Details 0.9 mM [U-100% 13C; U-100% 15N] NF2, 7.4 mM potassium phosphate, 1.1 mM sodium phosphate, 50 mM sodium chloride, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	NF2	[U-100% 13C; U-100% 15N]	protein	0.9 mM
2	potassium phosphate	natural abundance		7.4 mM
3	sodium chloride	natural abundance	salt	50 mM
4	sodium phosphate	natural abundance	buffer	1.1 mM
5	H2O	natural abundance	solvent	95 %
6	D2O	[U-2H]	solvent	5 %

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	NF2	[U-100% 13C; U-100% 15N]	protein	0.9 mM
2	potassium phosphate	natural abundance		7.4 mM
3	sodium chloride	natural abundance	salt	50 mM
4	sodium phosphate	natural abundance	buffer	1.1 mM
5	H2O	natural abundance	solvent	95 %
6	D2O	[U-2H]	solvent	5 %

3 2D 1H-13C HSQC aromatic

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	NF2	[U-100% 13C; U-100% 15N]	protein	0.9 mM
2	potassium phosphate	natural abundance		7.4 mM
3	sodium chloride	natural abundance	salt	50 mM
4	sodium phosphate	natural abundance	buffer	1.1 mM
5	H2O	natural abundance	solvent	95 %
6	D2O	[U-2H]	solvent	5 %

4 3D HNCO

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	NF2	[U-100% 13C; U-100% 15N]	protein	0.9 mM
2	potassium phosphate	natural abundance		7.4 mM
3	sodium chloride	natural abundance	salt	50 mM
4	sodium phosphate	natural abundance	buffer	1.1 mM
5	H2O	natural abundance	solvent	95 %
6	D2O	[U-2H]	solvent	5 %

5 3D HNCACB

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	NF2	[U-100% 13C; U-100% 15N]	protein	0.9 mM
2	potassium phosphate	natural abundance		7.4 mM
3	sodium chloride	natural abundance	salt	50 mM
4	sodium phosphate	natural abundance	buffer	1.1 mM
5	H2O	natural abundance	solvent	95 %
6	D2O	[U-2H]	solvent	5 %

6 3D CBCA(CO)NH

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	NF2	[U-100% 13C; U-100% 15N]	protein	0.9 mM
2	potassium phosphate	natural abundance		7.4 mM
3	sodium chloride	natural abundance	salt	50 mM
4	sodium phosphate	natural abundance	buffer	1.1 mM
5	H2O	natural abundance	solvent	95 %
6	D2O	[U-2H]	solvent	5 %

7 3D HCCH-TOCSY aliphatic

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	NF2	[U-100% 13C; U-100% 15N]	protein	0.9 mM
2	potassium phosphate	natural abundance		7.4 mM
3	sodium chloride	natural abundance	salt	50 mM
4	sodium phosphate	natural abundance	buffer	1.1 mM
5	H2O	natural abundance	solvent	95 %
6	D2O	[U-2H]	solvent	5 %

8 3D HCCH-TOCSY aromatic

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	NF2	[U-100% 13C; U-100% 15N]	protein	0.9 mM
2	potassium phosphate	natural abundance		7.4 mM
3	sodium chloride	natural abundance	salt	50 mM
4	sodium phosphate	natural abundance	buffer	1.1 mM
5	H2O	natural abundance	solvent	95 %
6	D2O	[U-2H]	solvent	5 %

9 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	NF2	[U-100% 13C; U-100% 15N]	protein	0.9 mM
2	potassium phosphate	natural abundance		7.4 mM
3	sodium chloride	natural abundance	salt	50 mM
4	sodium phosphate	natural abundance	buffer	1.1 mM
5	H2O	natural abundance	solvent	95 %
6	D2O	[U-2H]	solvent	5 %

10 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	NF2	[U-100% 13C; U-100% 15N]	protein	0.9 mM
2	potassium phosphate	natural abundance		7.4 mM
3	sodium chloride	natural abundance	salt	50 mM
4	sodium phosphate	natural abundance	buffer	1.1 mM
5	H2O	natural abundance	solvent	95 %
6	D2O	[U-2H]	solvent	5 %

11 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	NF2	[U-100% 13C; U-100% 15N]	protein	0.9 mM
2	potassium phosphate	natural abundance		7.4 mM
3	sodium chloride	natural abundance	salt	50 mM
4	sodium phosphate	natural abundance	buffer	1.1 mM
5	H2O	natural abundance	solvent	95 %
6	D2O	[U-2H]	solvent	5 %

12 2D 1H-15N HSQC IPAP

Instrument

Bruker AVANCE III - 950 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
1	NF2	[U-100% 13C; U-100% 15N]	protein	0.9 mM
2	potassium phosphate	natural abundance		7.4 mM
3	sodium chloride	natural abundance	salt	50 mM
4	sodium phosphate	natural abundance	buffer	1.1 mM
5	H2O	natural abundance	solvent	95 %
6	D2O	[U-2H]	solvent	5 %

13 2D 1H-15N HSQC IPAP

Instrument

Bruker AVANCE III - 950 MHz

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6.0, Details 0.2 mM [U-100% 13C; U-100% 15N] NF2, 7.4 mM potassium phosphate, 1.1 mM sodium phosphate, 50 mM sodium chloride, 8 mg/mL Pf1 phage, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
7	NF2	[U-100% 13C; U-100% 15N]	protein	0.2 mM
8	Pf1 phage	natural abundance		8 mg/mL
9	potassium phosphate	natural abundance	salt	7.4 mM
10	sodium chloride	natural abundance	buffer	50 mM
11	sodium phosphate	natural abundance	protein	1.1 mM
12	H2O	natural abundance	solvent	95 %
13	D2O	[U-2H]	solvent	5 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr36328_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	OK

Disulfide bonds

None

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

None

Non-standard residues

None

Content subtype: bmr36328_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	854		94.7 (chain: 1, length: 76)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 76, Sequence coverage: 94.7%
- Total number of assignments
  - ¹H chemical shifts: 480
  - ¹³C chemical shifts: 301
  - ¹⁵N chemical shifts: 73
- Completeness of assignments
  - Entity_assemble_ID: 1
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
15	HIS	HD1	8.414

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	472	413	87.5
¹³C chemical shifts	338	301	89.1
¹⁵N chemical shifts	90	73	81.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	158	148	93.7
¹³C chemical shifts	152	141	92.8
¹⁵N chemical shifts	76	69	90.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	314	265	84.4
¹³C chemical shifts	186	160	86.0
¹⁵N chemical shifts	14	4	28.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	38	33	86.8
¹³C chemical shifts	38	35	92.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	22	10	45.5
¹³C chemical shifts	22	10	45.5

Keywords DE NOVO PROTEIN, de novo designed protein

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Found 1 Document (0.534 seconds)

BMRB: 36328

Related entities 1. NF2, : 1 : 4 entities Detail

Experiments performed 13 experiments Detail

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Chemical shift validation 3 contents Detail