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BMRB: 52114

8QTQ

thermostable WW domain basic scaffold to design functional b-sheet miniproteins

Authors

Kovermann, M.

Assembly

b-sheet miniproteins

Entity

1. b-sheet miniproteins (polymer, Thiol state: not present), 34 monomers, 4038.523 Da Detail

PLPPGWEIRI ESGSGRIYYY NSITKTTTWE RPRL

Formula weight

4038.523 Da

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 248, ¹³C: 123, ¹⁵N: 32 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err
1	1	1	PRO	HB2	H	1.8975	0.007
2	1	1	PRO	HB3	H	2.5098	0.007
3	1	1	PRO	HG2	H	1.5476	0.007
4	1	1	PRO	HG3	H	1.6617	0.007
5	1	1	PRO	HD2	H	2.9211	0.007
6	1	1	PRO	HD3	H	3.5337	0.007
7	1	1	PRO	CB	C	29.6925	0.1
8	1	1	PRO	CG	C	27.4449	0.1
9	1	1	PRO	CD	C	50.3037	0.1
10	1	2	LEU	H	H	6.4160	0.007
11	1	2	LEU	HA	H	4.4751	0.007
12	1	2	LEU	HB2	H	1.6618	0.007
13	1	2	LEU	HB3	H	1.3327	0.007
14	1	2	LEU	HG	H	1.6871	0.007
15	1	2	LEU	HD11	H	0.6554	0.007
16	1	2	LEU	HD12	H	0.6554	0.007
17	1	2	LEU	HD13	H	0.6554	0.007
18	1	2	LEU	HD21	H	0.8795	0.007
19	1	2	LEU	HD22	H	0.8795	0.007
20	1	2	LEU	HD23	H	0.8795	0.007
21	1	2	LEU	CA	C	53.2697	0.1
22	1	2	LEU	CB	C	41.9481	0.1
23	1	2	LEU	CG	C	27.3084	0.1
24	1	2	LEU	CD1	C	23.5896	0.1
25	1	2	LEU	CD2	C	25.991	0.1
26	1	2	LEU	N	N	109.0839	0.05
27	1	3	PRO	HA	H	4.3208	0.007
28	1	3	PRO	HB2	H	2.3820	0.007
29	1	3	PRO	HB3	H	2.3830	0.007
30	1	3	PRO	HG2	H	1.8816	0.007
31	1	3	PRO	HG3	H	1.9567	0.007
32	1	3	PRO	HD2	H	3.2864	0.007
33	1	3	PRO	HD3	H	3.2865	0.007
34	1	3	PRO	CA	C	62.2281	0.1
35	1	3	PRO	CB	C	32.583	0.1
36	1	3	PRO	CG	C	26.3535	0.1
37	1	3	PRO	CD	C	49.3584	0.1
38	1	4	PRO	HA	H	4.2522	0.007
39	1	4	PRO	HB2	H	2.2211	0.007
40	1	4	PRO	HB3	H	1.7527	0.007
41	1	4	PRO	HG2	H	2.0307	0.007
42	1	4	PRO	HG3	H	1.9292	0.007
43	1	4	PRO	HD2	H	3.5381	0.007
44	1	4	PRO	HD3	H	3.7775	0.007
45	1	4	PRO	CA	C	64.1653	0.1
46	1	4	PRO	CB	C	31.9059	0.1
47	1	4	PRO	CG	C	27.6501	0.1
48	1	4	PRO	CD	C	50.4524	0.1
49	1	5	GLY	H	H	8.6150	0.007
50	1	5	GLY	HA2	H	3.9826	0.007
51	1	5	GLY	HA3	H	3.3931	0.007
52	1	5	GLY	CA	C	44.9976	0.1
53	1	5	GLY	N	N	110.9005	0.05
54	1	6	TRP	H	H	7.3312	0.007
55	1	6	TRP	HA	H	5.0858	0.007
56	1	6	TRP	HB2	H	3.1114	0.007
57	1	6	TRP	HB3	H	2.8579	0.007
58	1	6	TRP	HD1	H	6.8900	0.007
59	1	6	TRP	HE1	H	10.5900	0.007
60	1	6	TRP	HE3	H	7.2600	0.007
61	1	6	TRP	HZ2	H	7.4200	0.007
62	1	6	TRP	HZ3	H	6.8100	0.007
63	1	6	TRP	HH2	H	6.9100	0.007
64	1	6	TRP	CA	C	57.2849	0.1
65	1	6	TRP	CB	C	32.157	0.1
66	1	6	TRP	CD1	C	127.6758	0.1
67	1	6	TRP	CE3	C	120.1031	0.1
68	1	6	TRP	CZ2	C	115.2441	0.1
69	1	6	TRP	CZ3	C	123.7187	0.1
70	1	6	TRP	CH2	C	125.0388	0.1
71	1	6	TRP	N	N	118.2842	0.05
72	1	6	TRP	NE1	N	129.2426	0.05
73	1	7	GLU	H	H	9.5174	0.007
74	1	7	GLU	HA	H	4.7686	0.007
75	1	7	GLU	HB2	H	2.0115	0.007
76	1	7	GLU	HB3	H	2.0747	0.007
77	1	7	GLU	HG2	H	2.4450	0.007
78	1	7	GLU	HG3	H	2.0703	0.007
79	1	7	GLU	CA	C	54.3491	0.1
80	1	7	GLU	CB	C	34.1964	0.1
81	1	7	GLU	CG	C	36.1509	0.1
82	1	7	GLU	N	N	119.8078	0.05
83	1	8	ILE	H	H	8.4116	0.007
84	1	8	ILE	HA	H	4.1793	0.007
85	1	8	ILE	HB	H	1.4870	0.007
86	1	8	ILE	HG12	H	1.4900	0.007
87	1	8	ILE	HG13	H	1.4901	0.007
88	1	8	ILE	HG21	H	0.6289	0.007
89	1	8	ILE	HG22	H	0.6289	0.007
90	1	8	ILE	HG23	H	0.6289	0.007
91	1	8	ILE	HD11	H	0.8235	0.007
92	1	8	ILE	HD12	H	0.8235	0.007
93	1	8	ILE	HD13	H	0.8235	0.007
94	1	8	ILE	CA	C	61.37	0.1
95	1	8	ILE	CB	C	39.3198	0.1
96	1	8	ILE	CG1	C	29.187	0.1
97	1	8	ILE	CG2	C	17.3789	0.1
98	1	8	ILE	CD1	C	13.6736	0.1
99	1	8	ILE	N	N	120.9799	0.05
100	1	9	ARG	H	H	8.4497	0.007
101	1	9	ARG	HA	H	4.2064	0.007
102	1	9	ARG	HB2	H	-0.2425	0.007
103	1	9	ARG	HB3	H	1.0052	0.007
104	1	9	ARG	HG2	H	1.0644	0.007
105	1	9	ARG	HG3	H	1.1963	0.007
106	1	9	ARG	HD2	H	2.5140	0.007
107	1	9	ARG	HD3	H	2.8490	0.007
108	1	9	ARG	HE	H	6.9244	0.007
109	1	9	ARG	CA	C	53.8672	0.1
110	1	9	ARG	CB	C	33.6332	0.1
111	1	9	ARG	CG	C	27.943	0.1
112	1	9	ARG	CD	C	43.4571	0.1
113	1	9	ARG	N	N	127.4259	0.05
114	1	10	ILE	H	H	7.8142	0.007
115	1	10	ILE	HA	H	4.4537	0.007
116	1	10	ILE	HB	H	1.4473	0.007
117	1	10	ILE	HG12	H	1.1910	0.007
118	1	10	ILE	HG13	H	1.1911	0.007
119	1	10	ILE	HG21	H	0.5748	0.007
120	1	10	ILE	HG22	H	0.5748	0.007
121	1	10	ILE	HG23	H	0.5748	0.007
122	1	10	ILE	HD11	H	0.6161	0.007
123	1	10	ILE	HD12	H	0.6161	0.007
124	1	10	ILE	HD13	H	0.6161	0.007
125	1	10	ILE	CA	C	59.0356	0.1
126	1	10	ILE	CB	C	39.9889	0.1
127	1	10	ILE	CG1	C	27.6501	0.1
128	1	10	ILE	CG2	C	17.2951	0.1
129	1	10	ILE	CD1	C	12.6204	0.1
130	1	10	ILE	N	N	116.5848	0.05
131	1	11	GLU	H	H	8.0430	0.007
132	1	11	GLU	HA	H	4.4051	0.007
133	1	11	GLU	HB2	H	1.7495	0.007
134	1	11	GLU	HB3	H	1.6861	0.007
135	1	11	GLU	HG2	H	2.0703	0.007
136	1	11	GLU	HG3	H	2.0704	0.007
137	1	11	GLU	CA	C	54.6899	0.1
138	1	11	GLU	CB	C	31.229	0.1
139	1	11	GLU	CG	C	35.9646	0.1
140	1	11	GLU	N	N	120.6869	0.05
141	1	12	SER	H	H	8.8056	0.007
142	1	12	SER	HA	H	4.0512	0.007
143	1	12	SER	HB2	H	3.8100	0.007
144	1	12	SER	HB3	H	3.8101	0.007
145	1	12	SER	CA	C	60.5288	0.1
146	1	12	SER	CB	C	62.9112	0.1
147	1	12	SER	N	N	124.2029	0.05
148	1	13	GLY	H	H	8.8565	0.007
149	1	13	GLY	HA2	H	3.5620	0.007
150	1	13	GLY	HA3	H	4.1733	0.007
151	1	13	GLY	CA	C	46.6041	0.1
152	1	13	GLY	N	N	113.0102	0.05
153	1	14	SER	H	H	7.8904	0.007
154	1	14	SER	HA	H	4.3436	0.007
155	1	14	SER	HB2	H	3.8100	0.007
156	1	14	SER	HB3	H	3.8101	0.007
157	1	14	SER	CA	C	58.7566	0.1
158	1	14	SER	CB	C	64.4866	0.1
159	1	14	SER	N	N	115.2956	0.05
160	1	15	GLY	H	H	8.1447	0.007
161	1	15	GLY	HA2	H	3.5942	0.007
162	1	15	GLY	HA3	H	4.0228	0.007
163	1	15	GLY	CA	C	45.9226	0.1
164	1	15	GLY	N	N	111.428	0.05
165	1	16	ARG	H	H	8.0303	0.007
166	1	16	ARG	HA	H	4.1578	0.007
167	1	16	ARG	HB2	H	1.9746	0.007
168	1	16	ARG	HB3	H	1.9747	0.007
169	1	16	ARG	HG2	H	1.7400	0.007
170	1	16	ARG	HG3	H	1.7401	0.007
171	1	16	ARG	HD2	H	2.8593	0.007
172	1	16	ARG	HD3	H	2.9328	0.007
173	1	16	ARG	HE	H	6.8481	0.007
174	1	16	ARG	CA	C	57.2849	0.1
175	1	16	ARG	CB	C	32.1558	0.1
176	1	16	ARG	CG	C	27.3084	0.1
177	1	16	ARG	CD	C	43.7182	0.1
178	1	16	ARG	N	N	120.1008	0.05
179	1	17	ILE	H	H	8.1828	0.007
180	1	17	ILE	HA	H	4.5223	0.007
181	1	17	ILE	HB	H	1.5781	0.007
182	1	17	ILE	HG12	H	1.4800	0.007
183	1	17	ILE	HG13	H	1.0000	0.007
184	1	17	ILE	HG21	H	0.5228	0.007
185	1	17	ILE	HG22	H	0.5228	0.007
186	1	17	ILE	HG23	H	0.5228	0.007
187	1	17	ILE	HD11	H	0.7203	0.007
188	1	17	ILE	HD12	H	0.7203	0.007
189	1	17	ILE	HD13	H	0.7203	0.007
190	1	17	ILE	CA	C	60.8048	0.1
191	1	17	ILE	CB	C	39.2676	0.1
192	1	17	ILE	CG1	C	28.177	0.1
193	1	17	ILE	CG2	C	17.7383	0.1
194	1	17	ILE	CD1	C	13.3077	0.1
195	1	17	ILE	N	N	123.0895	0.05
196	1	18	TYR	H	H	8.5895	0.007
197	1	18	TYR	HA	H	4.3522	0.007
198	1	18	TYR	HB2	H	2.0938	0.007
199	1	18	TYR	HB3	H	2.0939	0.007
200	1	18	TYR	HD1	H	6.5939	0.007
201	1	18	TYR	HD2	H	6.5939	0.007
202	1	18	TYR	HE1	H	6.1745	0.007
203	1	18	TYR	HE2	H	6.1745	0.007
204	1	18	TYR	CA	C	55.216	0.1
205	1	18	TYR	CB	C	38.4751	0.1
206	1	18	TYR	CD1	C	134.1259	0.1
207	1	18	TYR	CE1	C	116.9221	0.1
208	1	18	TYR	N	N	122.0347	0.05
209	1	19	TYR	H	H	8.5260	0.007
210	1	19	TYR	HA	H	5.1702	0.007
211	1	19	TYR	HB2	H	2.7256	0.007
212	1	19	TYR	HB3	H	2.7257	0.007
213	1	19	TYR	HD1	H	6.6321	0.007
214	1	19	TYR	HD2	H	6.6321	0.007
215	1	19	TYR	HE1	H	6.4795	0.007
216	1	19	TYR	HE2	H	6.4795	0.007
217	1	19	TYR	CA	C	56.4967	0.1
218	1	19	TYR	CB	C	40.6484	0.1
219	1	19	TYR	CD1	C	133.4593	0.1
220	1	19	TYR	CE1	C	117.0713	0.1
221	1	19	TYR	N	N	115.4714	0.05
222	1	20	TYR	H	H	9.1615	0.007
223	1	20	TYR	HA	H	5.5065	0.007
224	1	20	TYR	HB2	H	2.3950	0.007
225	1	20	TYR	HB3	H	2.6286	0.007
226	1	20	TYR	HD1	H	6.7719	0.007
227	1	20	TYR	HD2	H	6.7719	0.007
228	1	20	TYR	HE1	H	6.3524	0.007
229	1	20	TYR	HE2	H	6.3524	0.007
230	1	20	TYR	CA	C	55.7707	0.1
231	1	20	TYR	CB	C	43.2878	0.1
232	1	20	TYR	CD1	C	133.2033	0.1
233	1	20	TYR	CE1	C	117.178	0.1
234	1	20	TYR	N	N	122.9137	0.05
235	1	21	ASN	H	H	7.9794	0.007
236	1	21	ASN	HA	H	4.3063	0.007
237	1	21	ASN	HB2	H	-0.6766	0.007
238	1	21	ASN	HB3	H	1.8043	0.007
239	1	21	ASN	CA	C	50.8377	0.1
240	1	21	ASN	CB	C	37.9845	0.1
241	1	21	ASN	N	N	128.4807	0.05
242	1	22	SER	H	H	8.2336	0.007
243	1	22	SER	HA	H	3.7078	0.007
244	1	22	SER	HB2	H	3.8892	0.007
245	1	22	SER	HB3	H	3.7387	0.007
246	1	22	SER	CA	C	59.8247	0.1
247	1	22	SER	CB	C	63.1468	0.1
248	1	22	SER	N	N	118.8116	0.05
249	1	23	ILE	H	H	8.1065	0.007
250	1	23	ILE	HA	H	3.7443	0.007
251	1	23	ILE	HB	H	1.9043	0.007
252	1	23	ILE	HG12	H	1.3658	0.007
253	1	23	ILE	HG13	H	0.9367	0.007
254	1	23	ILE	HG21	H	0.6780	0.007
255	1	23	ILE	HG22	H	0.6780	0.007
256	1	23	ILE	HG23	H	0.6780	0.007
257	1	23	ILE	HD11	H	0.6584	0.007
258	1	23	ILE	HD12	H	0.6584	0.007
259	1	23	ILE	HD13	H	0.6584	0.007
260	1	23	ILE	CA	C	63.5964	0.1
261	1	23	ILE	CB	C	37.2682	0.1
262	1	23	ILE	CG1	C	27.943	0.1
263	1	23	ILE	CG2	C	17.0205	0.1
264	1	23	ILE	CD1	C	12.261	0.1
265	1	23	ILE	N	N	122.9723	0.05
266	1	24	THR	H	H	7.4583	0.007
267	1	24	THR	HA	H	3.9550	0.007
268	1	24	THR	HB	H	4.1440	0.007
269	1	24	THR	HG21	H	0.8706	0.007
270	1	24	THR	HG22	H	0.8706	0.007
271	1	24	THR	HG23	H	0.8706	0.007
272	1	24	THR	CA	C	61.536	0.1
273	1	24	THR	CB	C	69.1585	0.1
274	1	24	THR	CG2	C	21.1438	0.1
275	1	24	THR	N	N	107.6775	0.05
276	1	25	LYS	H	H	7.6998	0.007
277	1	25	LYS	HA	H	3.5982	0.007
278	1	25	LYS	HB2	H	1.8140	0.007
279	1	25	LYS	HB3	H	2.0539	0.007
280	1	25	LYS	HG2	H	1.1143	0.007
281	1	25	LYS	HG3	H	1.1144	0.007
282	1	25	LYS	HD2	H	1.5000	0.007
283	1	25	LYS	HD3	H	1.5010	0.007
284	1	25	LYS	HE2	H	2.8637	0.007
285	1	25	LYS	HE3	H	2.8637	0.007
286	1	25	LYS	CA	C	56.9541	0.1
287	1	25	LYS	CB	C	28.304	0.1
288	1	25	LYS	CG	C	24.957	0.1
289	1	25	LYS	CD	C	29.1907	0.1
290	1	25	LYS	CE	C	42.5105	0.1
291	1	25	LYS	N	N	117.9912	0.05
292	1	26	THR	H	H	6.8227	0.007
293	1	26	THR	HA	H	4.4123	0.007
294	1	26	THR	HB	H	3.6384	0.007
295	1	26	THR	HG21	H	1.1399	0.007
296	1	26	THR	HG22	H	1.1399	0.007
297	1	26	THR	HG23	H	1.1399	0.007
298	1	26	THR	CA	C	61.5872	0.1
299	1	26	THR	CB	C	70.8427	0.1
300	1	26	THR	CG2	C	21.7564	0.1
301	1	26	THR	N	N	112.5414	0.05
302	1	27	THR	H	H	8.3607	0.007
303	1	27	THR	HA	H	5.5528	0.007
304	1	27	THR	HB	H	3.9170	0.007
305	1	27	THR	HG21	H	1.0613	0.007
306	1	27	THR	HG22	H	1.0613	0.007
307	1	27	THR	HG23	H	1.0613	0.007
308	1	27	THR	CA	C	60.7495	0.1
309	1	27	THR	CB	C	71.3806	0.1
310	1	27	THR	CG2	C	22.4223	0.1
311	1	27	THR	N	N	116.2918	0.05
312	1	28	THR	H	H	9.1361	0.007
313	1	28	THR	HB	H	4.2220	0.007
314	1	28	THR	HG21	H	1.1153	0.007
315	1	28	THR	HG22	H	1.1153	0.007
316	1	28	THR	HG23	H	1.1153	0.007
317	1	28	THR	CB	C	70.0067	0.1
318	1	28	THR	CG2	C	20.5585	0.1
319	1	28	THR	N	N	117.8154	0.05
320	1	29	TRP	H	H	8.5641	0.007
321	1	29	TRP	HA	H	4.8149	0.007
322	1	29	TRP	HB2	H	3.5807	0.007
323	1	29	TRP	HB3	H	3.0452	0.007
324	1	29	TRP	HD1	H	7.2300	0.007
325	1	29	TRP	HE1	H	9.9000	0.007
326	1	29	TRP	HE3	H	7.8300	0.007
327	1	29	TRP	HZ2	H	7.0800	0.007
328	1	29	TRP	HZ3	H	6.7400	0.007
329	1	29	TRP	HH2	H	6.8100	0.007
330	1	29	TRP	CA	C	58.1917	0.1
331	1	29	TRP	CB	C	30.0954	0.1
332	1	29	TRP	CD1	C	127.196	0.1
333	1	29	TRP	CE3	C	121.2606	0.1
334	1	29	TRP	CZ2	C	114.1942	0.1
335	1	29	TRP	CZ3	C	122.184	0.1
336	1	29	TRP	CH2	C	124.278	0.1
337	1	29	TRP	N	N	124.2615	0.05
338	1	29	TRP	NE1	N	127.9533	0.05
339	1	30	GLU	H	H	9.5047	0.007
340	1	30	GLU	HA	H	4.3308	0.007
341	1	30	GLU	HB2	H	1.9546	0.007
342	1	30	GLU	HB3	H	2.4040	0.007
343	1	30	GLU	HG2	H	2.3069	0.007
344	1	30	GLU	HG3	H	2.4317	0.007
345	1	30	GLU	CA	C	56.9541	0.1
346	1	30	GLU	CB	C	30.6994	0.1
347	1	30	GLU	CG	C	37.341	0.1
348	1	30	GLU	N	N	131.0006	0.05
349	1	31	ARG	H	H	8.2845	0.007
350	1	31	ARG	HA	H	2.4625	0.007
351	1	31	ARG	HB2	H	1.3002	0.007
352	1	31	ARG	HB3	H	1.3003	0.007
353	1	31	ARG	HG2	H	0.8166	0.007
354	1	31	ARG	HG3	H	1.0770	0.007
355	1	31	ARG	HD2	H	2.8916	0.007
356	1	31	ARG	HD3	H	2.8917	0.007
357	1	31	ARG	CA	C	54.2676	0.1
358	1	31	ARG	CB	C	30.0954	0.1
359	1	31	ARG	CG	C	26.7244	0.1
360	1	31	ARG	CD	C	43.3498	0.1
361	1	31	ARG	N	N	125.8437	0.05
362	1	32	PRO	HA	H	3.8218	0.007
363	1	32	PRO	HB2	H	0.8633	0.007
364	1	32	PRO	HB3	H	0.6973	0.007
365	1	32	PRO	HG2	H	-0.2010	0.007
366	1	32	PRO	HG3	H	0.2683	0.007
367	1	32	PRO	HD2	H	2.3136	0.007
368	1	32	PRO	HD3	H	2.0190	0.007
369	1	32	PRO	CA	C	62.1079	0.1
370	1	32	PRO	CB	C	31.5487	0.1
371	1	32	PRO	CG	C	25.5451	0.1
372	1	32	PRO	CD	C	50.2377	0.1
373	1	33	ARG	H	H	8.1065	0.007
374	1	33	ARG	HA	H	4.1150	0.007
375	1	33	ARG	HB2	H	1.5085	0.007
376	1	33	ARG	HB3	H	1.6723	0.007
377	1	33	ARG	HG2	H	1.3858	0.007
378	1	33	ARG	HG3	H	1.3859	0.007
379	1	33	ARG	HD2	H	2.9989	0.007
380	1	33	ARG	HD3	H	2.9990	0.007
381	1	33	ARG	HE	H	7.0134	0.007
382	1	33	ARG	CA	C	55.3851	0.1
383	1	33	ARG	CB	C	31.7843	0.1
384	1	33	ARG	CG	C	26.9737	0.1
385	1	33	ARG	CD	C	43.2165	0.1
386	1	33	ARG	N	N	119.6906	0.05
387	1	34	LEU	H	H	7.6489	0.007
388	1	34	LEU	HA	H	4.0025	0.007
389	1	34	LEU	HB2	H	1.4047	0.007
390	1	34	LEU	HB3	H	1.4752	0.007
391	1	34	LEU	HG	H	1.4239	0.007
392	1	34	LEU	HD11	H	0.7507	0.007
393	1	34	LEU	HD12	H	0.7507	0.007
394	1	34	LEU	HD13	H	0.7507	0.007
395	1	34	LEU	HD21	H	0.7743	0.007
396	1	34	LEU	HD22	H	0.7743	0.007
397	1	34	LEU	HD23	H	0.7743	0.007
398	1	34	LEU	CA	C	56.8029	0.1
399	1	34	LEU	CB	C	43.7182	0.1
400	1	34	LEU	CG	C	27.1055	0.1
401	1	34	LEU	CD1	C	24.1653	0.1
402	1	34	LEU	CD2	C	25.0694	0.1
403	1	34	LEU	N	N	126.9571	0.05

Release date

2023-09-06

Citation

Thermostable WW-Domain Scaffold to Design Functional β-Sheet Miniproteins
Lindner, C., Friemel, A., Schwegler, N., Timmermann, L., Pham, T.L., Reusche, V., Kovermann, M., Thomas, F.
J. Am. Chem. Soc. (2024), PubMed 38853610 , DOI 10.1021/jacs.4c03498 , Abstract

Related entities 1. b-sheet miniproteins, : 1 : 499 entities Detail

Experiments performed 5 experiments Detail

#	Name	Isotope labeling	Concentration
1	cl033	natural abundance	1 mM
2	NaCl	natural abundance	137 mM
3	KCl	natural abundance	2.7 mM
4	Na2HPO4	natural abundance	10 mM
5	KH2PO4	natural abundance	1.8 mM

#	Name	Isotope labeling	Concentration
1	cl033	natural abundance	1 mM
2	NaCl	natural abundance	137 mM
3	KCl	natural abundance	2.7 mM
4	Na2HPO4	natural abundance	10 mM
5	KH2PO4	natural abundance	1.8 mM

#	Name	Isotope labeling	Concentration
1	cl033	natural abundance	1 mM
2	NaCl	natural abundance	137 mM
3	KCl	natural abundance	2.7 mM
4	Na2HPO4	natural abundance	10 mM
5	KH2PO4	natural abundance	1.8 mM

#	Name	Isotope labeling	Concentration
1	cl033	natural abundance	1 mM
2	NaCl	natural abundance	137 mM
3	KCl	natural abundance	2.7 mM
4	Na2HPO4	natural abundance	10 mM
5	KH2PO4	natural abundance	1.8 mM

#	Name	Isotope labeling	Concentration
1	cl033	natural abundance	1 mM
2	NaCl	natural abundance	137 mM
3	KCl	natural abundance	2.7 mM
4	Na2HPO4	natural abundance	10 mM
5	KH2PO4	natural abundance	1.8 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr52114_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

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

None

Non-standard residues

None

Content subtype: bmr52114_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	403		100.0 (chain: 1, length: 34)
1	Chemical shift references	chem_shift_reference_1	Warning	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 34, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 248
  - ¹³C chemical shifts: 123
  - ¹⁵N chemical shifts: 32
- Completeness of assignments
  - Entity_assemble_ID: 1
- Peptide bond of PRO
- 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

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Found 1 Document (0.506 seconds)

BMRB: 52114

Related entities 1. b-sheet miniproteins, : 1 : 499 entities Detail

Experiments performed 5 experiments Detail

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Chemical shift validation 3 contents Detail

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	221	216	97.7
¹³C chemical shifts	165	123	74.5
¹⁵N chemical shifts	33	32	97.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	154	151	98.1
¹³C chemical shifts	97	91	93.8
¹⁵N chemical shifts	3	2	66.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	24	100.0
¹³C chemical shifts	22	16	72.7
¹⁵N chemical shifts	2	2	100.0