BMRB: 31018

NMR solution structure of the De novo designed small beta-barrel protein 33_bp_sh3

Authors

Peterson, F.C., Kim, D.E., Jensen, D.R., Saleem, A., Chow, C.M., Volkman, B.F., Baker, D.

Assembly

De novo designed small beta-barrel protein 33 bp sh3

Entity

1. De novo designed small beta-barrel protein 33 bp sh3 (polymer, Thiol state: not present), 62 monomers, 7159.795 Da Detail

MDGFDRGADV TYTDSDGSKK TYKVLSYSGD KVTVQDSDGR TLTFDARLLR VKKWLEHHHH HH

Formula weight

7159.795 Da

Source organism

synthetic construct

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 389, ¹³C: 245, ¹⁵N: 60 assignments Detail

Download

• NMR-STAR v3.1 (partial)
• BMRB/XML (partial)
• CSV
• TSV

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	MET	HA	H	3.980	0.000
2	1	1	MET	HB2	H	2.056	0.000
3	1	1	MET	HB3	H	2.056	0.000
4	1	1	MET	HG2	H	2.558	0.000
5	1	1	MET	HG3	H	2.558	0.000
6	1	1	MET	HE1	H	2.042	0.000
7	1	1	MET	HE2	H	2.042	0.000
8	1	1	MET	HE3	H	2.042	0.000
9	1	1	MET	CA	C	55.786	0.000
10	1	1	MET	CB	C	34.098	0.000
11	1	1	MET	CG	C	31.509	0.000
12	1	1	MET	CE	C	17.290	0.000
13	1	2	ASP	HA	H	4.614	0.000
14	1	2	ASP	HB2	H	2.686	0.000
15	1	2	ASP	HB3	H	2.613	0.000
16	1	2	ASP	C	C	175.851	0.000
17	1	2	ASP	CA	C	55.152	0.000
18	1	2	ASP	CB	C	41.990	0.000
19	1	3	GLY	H	H	8.243	0.000
20	1	3	GLY	HA2	H	3.789	0.000
21	1	3	GLY	HA3	H	3.639	0.000
22	1	3	GLY	C	C	173.809	0.000
23	1	3	GLY	CA	C	45.498	0.000
24	1	3	GLY	N	N	108.112	0.000
25	1	4	PHE	H	H	7.592	0.000
26	1	4	PHE	HA	H	4.501	0.000
27	1	4	PHE	HB2	H	2.897	0.000
28	1	4	PHE	HB3	H	2.586	0.000
29	1	4	PHE	HD1	H	6.842	0.000
30	1	4	PHE	HD2	H	6.842	0.000
31	1	4	PHE	HE1	H	7.129	0.000
32	1	4	PHE	HE2	H	7.129	0.000
33	1	4	PHE	HZ	H	7.235	0.000
34	1	4	PHE	C	C	174.595	0.000
35	1	4	PHE	CA	C	57.183	0.000
36	1	4	PHE	CB	C	39.546	0.000
37	1	4	PHE	CD1	C	131.532	0.000
38	1	4	PHE	CE1	C	131.532	0.000
39	1	4	PHE	CZ	C	129.978	0.000
40	1	4	PHE	N	N	119.503	0.000
41	1	5	ASP	H	H	7.828	0.001
42	1	5	ASP	HA	H	4.673	0.000
43	1	5	ASP	HB2	H	2.696	0.000
44	1	5	ASP	HB3	H	2.503	0.000
45	1	5	ASP	C	C	175.904	0.000
46	1	5	ASP	CA	C	53.951	0.000
47	1	5	ASP	CB	C	42.611	0.000
48	1	5	ASP	N	N	120.850	0.000
49	1	6	ARG	H	H	8.447	0.001
50	1	6	ARG	HA	H	3.880	0.000
51	1	6	ARG	HB2	H	1.848	0.000
52	1	6	ARG	HB3	H	1.848	0.000
53	1	6	ARG	HG2	H	1.831	0.000
54	1	6	ARG	HG3	H	1.634	0.000
55	1	6	ARG	HD2	H	3.297	0.000
56	1	6	ARG	HD3	H	3.297	0.000
57	1	6	ARG	C	C	177.618	0.000
58	1	6	ARG	CA	C	58.343	0.000
59	1	6	ARG	CB	C	30.264	0.000
60	1	6	ARG	CG	C	27.737	0.000
61	1	6	ARG	CD	C	44.062	0.000
62	1	6	ARG	N	N	121.302	0.000
63	1	7	GLY	H	H	9.032	0.001
64	1	7	GLY	HA2	H	4.325	0.000
65	1	7	GLY	HA3	H	3.743	0.000
66	1	7	GLY	C	C	173.929	0.000
67	1	7	GLY	CA	C	45.511	0.000
68	1	7	GLY	N	N	113.548	0.000
69	1	8	ALA	H	H	8.067	0.000
70	1	8	ALA	HA	H	4.386	0.000
71	1	8	ALA	HB1	H	1.499	0.000
72	1	8	ALA	HB2	H	1.499	0.000
73	1	8	ALA	HB3	H	1.499	0.000
74	1	8	ALA	C	C	176.878	0.000
75	1	8	ALA	CA	C	52.832	0.000
76	1	8	ALA	CB	C	20.072	0.000
77	1	8	ALA	N	N	123.367	0.000
78	1	9	ASP	H	H	8.247	0.000
79	1	9	ASP	HA	H	5.423	0.000
80	1	9	ASP	HB2	H	2.632	0.000
81	1	9	ASP	HB3	H	2.493	0.000
82	1	9	ASP	C	C	176.768	0.000
83	1	9	ASP	CA	C	54.489	0.000
84	1	9	ASP	CB	C	42.694	0.000
85	1	9	ASP	N	N	119.751	0.000
86	1	10	VAL	H	H	9.012	0.001
87	1	10	VAL	HA	H	4.953	0.000
88	1	10	VAL	HB	H	2.042	0.000
89	1	10	VAL	HG11	H	0.811	0.000
90	1	10	VAL	HG12	H	0.811	0.000
91	1	10	VAL	HG13	H	0.811	0.000
92	1	10	VAL	HG21	H	0.839	0.000
93	1	10	VAL	HG22	H	0.839	0.000
94	1	10	VAL	HG23	H	0.839	0.000
95	1	10	VAL	C	C	174.828	0.000
96	1	10	VAL	CA	C	59.793	0.000
97	1	10	VAL	CB	C	35.609	0.000
98	1	10	VAL	CG1	C	22.682	0.000
99	1	10	VAL	CG2	C	20.610	0.000
100	1	10	VAL	N	N	116.997	0.000
101	1	11	THR	H	H	8.839	0.001
102	1	11	THR	HA	H	5.313	0.000
103	1	11	THR	HB	H	3.952	0.000
104	1	11	THR	HG21	H	1.105	0.000
105	1	11	THR	HG22	H	1.105	0.000
106	1	11	THR	HG23	H	1.105	0.000
107	1	11	THR	C	C	173.638	0.000
108	1	11	THR	CA	C	61.201	0.000
109	1	11	THR	CB	C	71.698	0.000
110	1	11	THR	CG2	C	22.019	0.000
111	1	11	THR	N	N	116.152	0.000
112	1	12	TYR	H	H	8.874	0.000
113	1	12	TYR	HA	H	4.868	0.000
114	1	12	TYR	HB2	H	2.736	0.000
115	1	12	TYR	HB3	H	2.642	0.000
116	1	12	TYR	HD1	H	6.829	0.000
117	1	12	TYR	HD2	H	6.829	0.000
118	1	12	TYR	HE1	H	6.670	0.000
119	1	12	TYR	HE2	H	6.670	0.000
120	1	12	TYR	C	C	174.273	0.000
121	1	12	TYR	CA	C	56.768	0.000
122	1	12	TYR	CB	C	42.900	0.000
123	1	12	TYR	CD1	C	133.344	0.000
124	1	12	TYR	CE1	C	118.584	0.000
125	1	12	TYR	N	N	125.409	0.000
126	1	13	THR	H	H	7.900	0.000
127	1	13	THR	HA	H	4.699	0.000
128	1	13	THR	HB	H	3.876	0.000
129	1	13	THR	HG21	H	1.118	0.000
130	1	13	THR	HG22	H	1.118	0.000
131	1	13	THR	HG23	H	1.118	0.000
132	1	13	THR	C	C	173.359	0.000
133	1	13	THR	CA	C	61.933	0.000
134	1	13	THR	CB	C	69.833	0.000
135	1	13	THR	CG2	C	21.356	0.000
136	1	13	THR	N	N	123.085	0.000
137	1	14	ASP	H	H	8.560	0.000
138	1	14	ASP	HA	H	4.651	0.000
139	1	14	ASP	HB2	H	3.032	0.000
140	1	14	ASP	HB3	H	2.779	0.000
141	1	14	ASP	C	C	178.495	0.000
142	1	14	ASP	CA	C	53.081	0.000
143	1	14	ASP	CB	C	42.819	0.000
144	1	14	ASP	N	N	126.266	0.000
145	1	15	SER	H	H	9.120	0.006
146	1	15	SER	HA	H	4.207	0.000
147	1	15	SER	HB2	H	4.014	0.000
148	1	15	SER	HB3	H	3.981	0.000
149	1	15	SER	C	C	175.018	0.000
150	1	15	SER	CA	C	61.284	0.000
151	1	15	SER	CB	C	63.576	0.000
152	1	15	SER	N	N	116.785	0.000
153	1	16	ASP	H	H	8.121	0.000
154	1	16	ASP	HA	H	4.663	0.000
155	1	16	ASP	HB2	H	2.978	0.000
156	1	16	ASP	HB3	H	2.733	0.000
157	1	16	ASP	C	C	177.233	0.000
158	1	16	ASP	CA	C	54.034	0.000
159	1	16	ASP	CB	C	40.871	0.000
160	1	16	ASP	N	N	119.554	0.000
161	1	17	GLY	H	H	8.209	0.001
162	1	17	GLY	HA2	H	4.262	0.000
163	1	17	GLY	HA3	H	3.560	0.000
164	1	17	GLY	C	C	174.663	0.000
165	1	17	GLY	CA	C	45.540	0.000
166	1	17	GLY	N	N	108.827	0.000
167	1	18	SER	H	H	8.261	0.003
168	1	18	SER	HA	H	4.370	0.000
169	1	18	SER	HB2	H	3.970	0.000
170	1	18	SER	HB3	H	3.912	0.000
171	1	18	SER	C	C	173.399	0.000
172	1	18	SER	CA	C	59.192	0.000
173	1	18	SER	CB	C	64.115	0.000
174	1	18	SER	N	N	118.114	0.000
175	1	19	LYS	H	H	8.388	0.000
176	1	19	LYS	HA	H	4.944	0.000
177	1	19	LYS	HB2	H	1.699	0.000
178	1	19	LYS	HB3	H	1.645	0.000
179	1	19	LYS	HG2	H	1.407	0.000
180	1	19	LYS	HG3	H	1.350	0.000
181	1	19	LYS	HD2	H	1.602	0.000
182	1	19	LYS	HD3	H	1.602	0.000
183	1	19	LYS	HE2	H	2.943	0.000
184	1	19	LYS	HE3	H	2.943	0.000
185	1	19	LYS	C	C	176.581	0.000
186	1	19	LYS	CA	C	56.050	0.000
187	1	19	LYS	CB	C	34.160	0.000
188	1	19	LYS	CG	C	25.251	0.000
189	1	19	LYS	CD	C	29.643	0.000
190	1	19	LYS	CE	C	42.514	0.000
191	1	19	LYS	N	N	122.532	0.000
192	1	20	LYS	H	H	8.743	0.000
193	1	20	LYS	HA	H	4.547	0.000
194	1	20	LYS	HB2	H	1.602	0.000
195	1	20	LYS	HB3	H	1.562	0.000
196	1	20	LYS	HG2	H	1.462	0.000
197	1	20	LYS	HG3	H	1.363	0.000
198	1	20	LYS	HD2	H	1.757	0.000
199	1	20	LYS	HD3	H	1.699	0.000
200	1	20	LYS	HE2	H	3.032	0.000
201	1	20	LYS	HE3	H	3.032	0.000
202	1	20	LYS	C	C	175.107	0.000
203	1	20	LYS	CA	C	55.194	0.000
204	1	20	LYS	CB	C	36.065	0.000
205	1	20	LYS	CG	C	25.582	0.000
206	1	20	LYS	CD	C	29.229	0.000
207	1	20	LYS	CE	C	42.902	0.000
208	1	20	LYS	N	N	124.933	0.000
209	1	21	THR	H	H	8.016	0.000
210	1	21	THR	HA	H	5.086	0.000
211	1	21	THR	HB	H	3.919	0.000
212	1	21	THR	HG21	H	1.159	0.000
213	1	21	THR	HG22	H	1.159	0.000
214	1	21	THR	HG23	H	1.159	0.000
215	1	21	THR	C	C	173.638	0.000
216	1	21	THR	CA	C	61.674	0.000
217	1	21	THR	CB	C	70.870	0.000
218	1	21	THR	CG2	C	21.936	0.000
219	1	21	THR	N	N	116.434	0.000
220	1	22	TYR	H	H	9.039	0.000
221	1	22	TYR	HA	H	5.091	0.000
222	1	22	TYR	HB2	H	2.372	0.000
223	1	22	TYR	HB3	H	3.008	0.000
224	1	22	TYR	HD1	H	6.760	0.000
225	1	22	TYR	HD2	H	6.760	0.000
226	1	22	TYR	HE1	H	6.624	0.000
227	1	22	TYR	HE2	H	6.624	0.000
228	1	22	TYR	C	C	174.270	0.000
229	1	22	TYR	CA	C	56.147	0.000
230	1	22	TYR	CB	C	43.523	0.000
231	1	22	TYR	CD1	C	132.826	0.000
232	1	22	TYR	CE1	C	118.325	0.000
233	1	22	TYR	N	N	123.613	0.000
234	1	23	LYS	H	H	8.405	0.000
235	1	23	LYS	HA	H	5.299	0.000
236	1	23	LYS	HB2	H	1.830	0.000
237	1	23	LYS	HB3	H	1.711	0.000
238	1	23	LYS	HG2	H	1.452	0.000
239	1	23	LYS	HG3	H	1.452	0.000
240	1	23	LYS	HD2	H	1.717	0.000
241	1	23	LYS	HD3	H	1.738	0.000
242	1	23	LYS	HE2	H	3.027	0.000
243	1	23	LYS	HE3	H	3.027	0.000
244	1	23	LYS	C	C	177.482	0.000
245	1	23	LYS	CA	C	54.845	0.000
246	1	23	LYS	CB	C	35.568	0.000
247	1	23	LYS	CG	C	24.837	0.000
248	1	23	LYS	CD	C	29.311	0.000
249	1	23	LYS	CE	C	42.239	0.000
250	1	23	LYS	N	N	119.854	0.000
251	1	24	VAL	H	H	9.083	0.000
252	1	24	VAL	HA	H	3.768	0.000
253	1	24	VAL	HB	H	2.345	0.000
254	1	24	VAL	HG11	H	0.727	0.000
255	1	24	VAL	HG12	H	0.727	0.000
256	1	24	VAL	HG13	H	0.727	0.000
257	1	24	VAL	HG21	H	0.961	0.000
258	1	24	VAL	HG22	H	0.961	0.000
259	1	24	VAL	HG23	H	0.961	0.000
260	1	24	VAL	C	C	176.462	0.000
261	1	24	VAL	CA	C	65.502	0.000
262	1	24	VAL	CB	C	32.668	0.000
263	1	24	VAL	CG1	C	21.688	0.000
264	1	24	VAL	CG2	C	23.759	0.000
265	1	24	VAL	N	N	124.164	0.000
266	1	25	LEU	H	H	9.449	0.000
267	1	25	LEU	HA	H	4.640	0.000
268	1	25	LEU	HB2	H	1.511	0.000
269	1	25	LEU	HB3	H	1.511	0.000
270	1	25	LEU	HG	H	1.574	0.000
271	1	25	LEU	HD11	H	0.867	0.000
272	1	25	LEU	HD12	H	0.867	0.000
273	1	25	LEU	HD13	H	0.867	0.000
274	1	25	LEU	HD21	H	0.826	0.000
275	1	25	LEU	HD22	H	0.826	0.000
276	1	25	LEU	HD23	H	0.826	0.000
277	1	25	LEU	C	C	176.927	0.000
278	1	25	LEU	CA	C	56.478	0.000
279	1	25	LEU	CB	C	44.020	0.000
280	1	25	LEU	CG	C	27.074	0.000
281	1	25	LEU	CD1	C	25.748	0.000
282	1	25	LEU	CD2	C	23.179	0.000
283	1	25	LEU	N	N	129.104	0.000
284	1	26	SER	H	H	7.962	0.000
285	1	26	SER	HA	H	4.601	0.000
286	1	26	SER	HB2	H	3.851	0.000
287	1	26	SER	HB3	H	3.851	0.000
288	1	26	SER	C	C	171.745	0.000
289	1	26	SER	CA	C	58.136	0.000
290	1	26	SER	CB	C	65.110	0.000
291	1	26	SER	N	N	110.664	0.000
292	1	27	TYR	H	H	8.466	0.001
293	1	27	TYR	HA	H	5.280	0.000
294	1	27	TYR	HB2	H	3.051	0.000
295	1	27	TYR	HB3	H	3.051	0.000
296	1	27	TYR	HD1	H	7.063	0.000
297	1	27	TYR	HD2	H	7.063	0.000
298	1	27	TYR	HE1	H	6.768	0.000
299	1	27	TYR	HE2	H	6.768	0.000
300	1	27	TYR	C	C	174.746	0.000
301	1	27	TYR	CA	C	56.975	0.000
302	1	27	TYR	CB	C	41.659	0.000
303	1	27	TYR	CD1	C	133.603	0.000
304	1	27	TYR	CE1	C	118.584	0.000
305	1	27	TYR	N	N	120.580	0.000
306	1	28	SER	H	H	8.367	0.000
307	1	28	SER	HA	H	4.612	0.000
308	1	28	SER	HB2	H	3.846	0.000
309	1	28	SER	HB3	H	3.846	0.000
310	1	28	SER	C	C	175.092	0.000
311	1	28	SER	CA	C	57.431	0.000
312	1	28	SER	CB	C	64.696	0.000
313	1	28	SER	N	N	119.125	0.000
314	1	29	GLY	H	H	8.433	0.001
315	1	29	GLY	HA2	H	4.068	0.000
316	1	29	GLY	HA3	H	3.662	0.000
317	1	29	GLY	C	C	174.234	0.000
318	1	29	GLY	CA	C	47.736	0.000
319	1	29	GLY	N	N	116.100	0.000
320	1	30	ASP	H	H	8.487	0.000
321	1	30	ASP	HA	H	4.748	0.000
322	1	30	ASP	HB2	H	2.881	0.000
323	1	30	ASP	HB3	H	2.881	0.000
324	1	30	ASP	C	C	175.729	0.000
325	1	30	ASP	CA	C	54.655	0.000
326	1	30	ASP	CB	C	41.451	0.000
327	1	30	ASP	N	N	122.553	0.000
328	1	31	LYS	H	H	7.973	0.000
329	1	31	LYS	HA	H	5.040	0.000
330	1	31	LYS	HB2	H	1.924	0.000
331	1	31	LYS	HB3	H	1.559	0.000
332	1	31	LYS	HG2	H	1.459	0.000
333	1	31	LYS	HG3	H	1.459	0.000
334	1	31	LYS	HD2	H	1.631	0.000
335	1	31	LYS	HD3	H	1.479	0.000
336	1	31	LYS	HE2	H	2.978	0.000
337	1	31	LYS	HE3	H	2.978	0.000
338	1	31	LYS	C	C	175.613	0.000
339	1	31	LYS	CA	C	55.199	0.000
340	1	31	LYS	CB	C	35.402	0.000
341	1	31	LYS	CG	C	24.919	0.000
342	1	31	LYS	CD	C	29.063	0.000
343	1	31	LYS	CE	C	42.736	0.000
344	1	31	LYS	N	N	119.078	0.000
345	1	32	VAL	H	H	9.128	0.000
346	1	32	VAL	HA	H	4.673	0.000
347	1	32	VAL	HB	H	1.760	0.000
348	1	32	VAL	HG11	H	0.735	0.000
349	1	32	VAL	HG12	H	0.735	0.000
350	1	32	VAL	HG13	H	0.735	0.000
351	1	32	VAL	HG21	H	0.486	0.000
352	1	32	VAL	HG22	H	0.486	0.000
353	1	32	VAL	HG23	H	0.486	0.000
354	1	32	VAL	C	C	174.592	0.000
355	1	32	VAL	CA	C	60.917	0.000
356	1	32	VAL	CB	C	34.781	0.000
357	1	32	VAL	CG1	C	22.268	0.000
358	1	32	VAL	CG2	C	21.688	0.000
359	1	32	VAL	N	N	123.531	0.000
360	1	33	THR	H	H	9.024	0.000
361	1	33	THR	HA	H	5.191	0.000
362	1	33	THR	HB	H	4.032	0.000
363	1	33	THR	HG21	H	1.164	0.000
364	1	33	THR	HG22	H	1.164	0.000
365	1	33	THR	HG23	H	1.164	0.000
366	1	33	THR	C	C	174.534	0.000
367	1	33	THR	CA	C	62.610	0.000
368	1	33	THR	CB	C	69.710	0.000
369	1	33	THR	CG2	C	22.102	0.000
370	1	33	THR	N	N	124.619	0.000
371	1	34	VAL	H	H	9.484	0.000
372	1	34	VAL	HA	H	5.378	0.001
373	1	34	VAL	HB	H	2.106	0.000
374	1	34	VAL	HG11	H	0.716	0.000
375	1	34	VAL	HG12	H	0.716	0.000
376	1	34	VAL	HG13	H	0.716	0.000
377	1	34	VAL	HG21	H	0.430	0.000
378	1	34	VAL	HG22	H	0.430	0.000
379	1	34	VAL	HG23	H	0.430	0.000
380	1	34	VAL	C	C	173.635	0.000
381	1	34	VAL	CA	C	58.550	0.000
382	1	34	VAL	CB	C	35.941	0.000
383	1	34	VAL	CG1	C	22.185	0.000
384	1	34	VAL	CG2	C	20.196	0.000
385	1	34	VAL	N	N	120.931	0.000
386	1	35	GLN	H	H	9.261	0.000
387	1	35	GLN	HA	H	5.674	0.000
388	1	35	GLN	HB2	H	2.083	0.000
389	1	35	GLN	HB3	H	1.912	0.000
390	1	35	GLN	HG2	H	2.611	0.000
391	1	35	GLN	HG3	H	2.199	0.000
392	1	35	GLN	HE21	H	7.329	0.000
393	1	35	GLN	HE22	H	6.792	0.000
394	1	35	GLN	C	C	176.766	0.000
395	1	35	GLN	CA	C	54.200	0.000
396	1	35	GLN	CB	C	34.076	0.000
397	1	35	GLN	CG	C	35.008	0.188
398	1	35	GLN	N	N	118.854	0.000
399	1	35	GLN	NE2	N	111.485	0.000
400	1	36	ASP	H	H	8.869	0.001
401	1	36	ASP	HA	H	5.218	0.000
402	1	36	ASP	HB2	H	3.344	0.000
403	1	36	ASP	HB3	H	2.924	0.000
404	1	36	ASP	C	C	178.601	0.000
405	1	36	ASP	CA	C	52.791	0.000
406	1	36	ASP	CB	C	43.026	0.000
407	1	36	ASP	N	N	125.774	0.000
408	1	37	SER	H	H	8.790	0.000
409	1	37	SER	HA	H	4.255	0.000
410	1	37	SER	HB2	H	4.080	0.000
411	1	37	SER	HB3	H	3.997	0.000
412	1	37	SER	C	C	175.230	0.000
413	1	37	SER	CA	C	61.450	0.000
414	1	37	SER	CB	C	63.535	0.000
415	1	37	SER	N	N	114.988	0.000
416	1	38	ASP	H	H	8.164	0.000
417	1	38	ASP	HA	H	4.847	0.000
418	1	38	ASP	HB2	H	2.823	0.000
419	1	38	ASP	HB3	H	2.823	0.000
420	1	38	ASP	C	C	176.781	0.000
421	1	38	ASP	CA	C	54.655	0.000
422	1	38	ASP	CB	C	41.866	0.000
423	1	38	ASP	N	N	120.675	0.000
424	1	39	GLY	H	H	8.164	0.000
425	1	39	GLY	HA2	H	3.596	0.000
426	1	39	GLY	HA3	H	4.353	0.000
427	1	39	GLY	C	C	174.910	0.000
428	1	39	GLY	CA	C	45.581	0.000
429	1	39	GLY	N	N	108.253	0.000
430	1	40	ARG	H	H	8.500	0.001
431	1	40	ARG	HA	H	4.363	0.000
432	1	40	ARG	HB2	H	2.009	0.000
433	1	40	ARG	HB3	H	1.851	0.000
434	1	40	ARG	HG2	H	1.734	0.000
435	1	40	ARG	HG3	H	1.624	0.000
436	1	40	ARG	HD2	H	3.282	0.000
437	1	40	ARG	HD3	H	3.282	0.000
438	1	40	ARG	C	C	176.210	0.000
439	1	40	ARG	CA	C	57.141	0.000
440	1	40	ARG	CB	C	30.844	0.000
441	1	40	ARG	CG	C	28.400	0.000
442	1	40	ARG	CD	C	43.896	0.000
443	1	40	ARG	N	N	123.519	0.000
444	1	41	THR	H	H	8.242	0.000
445	1	41	THR	HA	H	5.311	0.000
446	1	41	THR	HB	H	4.002	0.000
447	1	41	THR	HG21	H	1.110	0.000
448	1	41	THR	HG22	H	1.110	0.000
449	1	41	THR	HG23	H	1.110	0.000
450	1	41	THR	C	C	174.539	0.000
451	1	41	THR	CA	C	61.508	0.000
452	1	41	THR	CB	C	70.786	0.000
453	1	41	THR	CG2	C	22.268	0.000
454	1	41	THR	N	N	115.951	0.000
455	1	42	LEU	H	H	8.838	0.000
456	1	42	LEU	HA	H	4.617	0.000
457	1	42	LEU	HB2	H	1.133	0.000
458	1	42	LEU	HB3	H	1.133	0.000
459	1	42	LEU	HG	H	1.375	0.000
460	1	42	LEU	HD11	H	0.737	0.000
461	1	42	LEU	HD12	H	0.737	0.000
462	1	42	LEU	HD13	H	0.737	0.000
463	1	42	LEU	HD21	H	0.790	0.000
464	1	42	LEU	HD22	H	0.790	0.000
465	1	42	LEU	HD23	H	0.790	0.000
466	1	42	LEU	C	C	175.041	0.000
467	1	42	LEU	CA	C	54.655	0.000
468	1	42	LEU	CB	C	46.258	0.000
469	1	42	LEU	CG	C	27.737	0.000
470	1	42	LEU	CD1	C	26.315	0.000
471	1	42	LEU	CD2	C	25.000	0.000
472	1	42	LEU	N	N	125.879	0.000
473	1	43	THR	H	H	8.031	0.000
474	1	43	THR	HA	H	5.244	0.000
475	1	43	THR	HB	H	3.718	0.000
476	1	43	THR	HG21	H	1.067	0.000
477	1	43	THR	HG22	H	1.067	0.000
478	1	43	THR	HG23	H	1.067	0.000
479	1	43	THR	C	C	173.678	0.000
480	1	43	THR	CA	C	61.697	0.000
481	1	43	THR	CB	C	71.325	0.000
482	1	43	THR	CG2	C	22.102	0.000
483	1	43	THR	N	N	115.575	0.000
484	1	44	PHE	H	H	8.927	0.000
485	1	44	PHE	HA	H	4.883	0.000
486	1	44	PHE	HB2	H	2.483	0.000
487	1	44	PHE	HB3	H	3.078	0.000
488	1	44	PHE	HD1	H	6.810	0.000
489	1	44	PHE	HD2	H	6.810	0.000
490	1	44	PHE	HE1	H	6.405	0.000
491	1	44	PHE	HE2	H	6.405	0.000
492	1	44	PHE	HZ	H	6.640	0.000
493	1	44	PHE	C	C	175.200	0.000
494	1	44	PHE	CA	C	56.354	0.000
495	1	44	PHE	CB	C	44.227	0.000
496	1	44	PHE	CD1	C	131.273	0.000
497	1	44	PHE	CE1	C	131.014	0.000
498	1	44	PHE	CZ	C	129.460	0.000
499	1	44	PHE	N	N	123.358	0.000
500	1	45	ASP	H	H	8.427	0.000
501	1	45	ASP	HA	H	4.805	0.000
502	1	45	ASP	HB2	H	2.650	0.000
503	1	45	ASP	HB3	H	2.878	0.000
504	1	45	ASP	C	C	177.297	0.000
505	1	45	ASP	CA	C	55.341	0.000
506	1	45	ASP	CB	C	42.114	0.000
507	1	45	ASP	N	N	121.209	0.000
508	1	46	ALA	H	H	8.749	0.000
509	1	46	ALA	HA	H	3.795	0.000
510	1	46	ALA	HB1	H	1.360	0.000
511	1	46	ALA	HB2	H	1.360	0.000
512	1	46	ALA	HB3	H	1.360	0.000
513	1	46	ALA	C	C	179.305	0.000
514	1	46	ALA	CA	C	55.567	0.000
515	1	46	ALA	CB	C	19.284	0.000
516	1	46	ALA	N	N	128.447	0.000
517	1	47	ARG	H	H	8.668	0.000
518	1	47	ARG	HA	H	4.228	0.000
519	1	47	ARG	HB2	H	1.969	0.000
520	1	47	ARG	HB3	H	1.916	0.000
521	1	47	ARG	HG2	H	1.723	0.000
522	1	47	ARG	HG3	H	1.723	0.000
523	1	47	ARG	HD2	H	3.286	0.000
524	1	47	ARG	HD3	H	3.286	0.000
525	1	47	ARG	C	C	178.020	0.000
526	1	47	ARG	CA	C	58.426	0.000
527	1	47	ARG	CB	C	29.974	0.000
528	1	47	ARG	CG	C	27.654	0.000
529	1	47	ARG	CD	C	43.813	0.000
530	1	47	ARG	N	N	114.359	0.000
531	1	48	LEU	H	H	7.835	0.000
532	1	48	LEU	HA	H	4.386	0.000
533	1	48	LEU	HB2	H	1.944	0.000
534	1	48	LEU	HB3	H	1.799	0.000
535	1	48	LEU	HG	H	1.729	0.000
536	1	48	LEU	HD11	H	1.189	0.000
537	1	48	LEU	HD12	H	1.189	0.000
538	1	48	LEU	HD13	H	1.189	0.000
539	1	48	LEU	HD21	H	0.963	0.000
540	1	48	LEU	HD22	H	0.963	0.000
541	1	48	LEU	HD23	H	0.963	0.000
542	1	48	LEU	C	C	177.181	0.000
543	1	48	LEU	CA	C	55.774	0.000
544	1	48	LEU	CB	C	42.778	0.000
545	1	48	LEU	CG	C	27.737	0.000
546	1	48	LEU	CD1	C	26.080	0.000
547	1	48	LEU	CD2	C	22.800	0.000
548	1	48	LEU	N	N	118.436	0.000
549	1	49	LEU	H	H	7.520	0.000
550	1	49	LEU	HA	H	4.806	0.000
551	1	49	LEU	HB2	H	1.337	0.000
552	1	49	LEU	HB3	H	1.834	0.000
553	1	49	LEU	HG	H	1.517	0.000
554	1	49	LEU	HD11	H	0.468	0.000
555	1	49	LEU	HD12	H	0.468	0.000
556	1	49	LEU	HD13	H	0.468	0.000
557	1	49	LEU	HD21	H	0.644	0.000
558	1	49	LEU	HD22	H	0.644	0.000
559	1	49	LEU	HD23	H	0.644	0.000
560	1	49	LEU	C	C	176.969	0.000
561	1	49	LEU	CA	C	54.738	0.000
562	1	49	LEU	CB	C	44.725	0.000
563	1	49	LEU	CG	C	26.743	0.000
564	1	49	LEU	CD1	C	23.100	0.000
565	1	49	LEU	CD2	C	26.000	0.000
566	1	49	LEU	N	N	118.229	0.000
567	1	50	ARG	H	H	8.105	0.000
568	1	50	ARG	HA	H	4.636	0.000
569	1	50	ARG	HB2	H	1.834	0.000
570	1	50	ARG	HB3	H	1.795	0.000
571	1	50	ARG	HG2	H	1.664	0.000
572	1	50	ARG	HG3	H	1.616	0.000
573	1	50	ARG	HD2	H	3.241	0.000
574	1	50	ARG	HD3	H	3.166	0.000
575	1	50	ARG	C	C	176.591	0.000
576	1	50	ARG	CA	C	55.484	0.000
577	1	50	ARG	CB	C	32.046	0.000
578	1	50	ARG	CG	C	27.488	0.000
579	1	50	ARG	CD	C	43.896	0.000
580	1	50	ARG	N	N	117.988	0.000
581	1	51	VAL	H	H	8.161	0.001
582	1	51	VAL	HA	H	4.124	0.000
583	1	51	VAL	HB	H	2.003	0.000
584	1	51	VAL	HG11	H	0.828	0.000
585	1	51	VAL	HG12	H	0.828	0.000
586	1	51	VAL	HG13	H	0.828	0.000
587	1	51	VAL	HG21	H	0.790	0.000
588	1	51	VAL	HG22	H	0.790	0.000
589	1	51	VAL	HG23	H	0.790	0.000
590	1	51	VAL	C	C	176.408	0.000
591	1	51	VAL	CA	C	63.375	0.000
592	1	51	VAL	CB	C	32.709	0.000
593	1	51	VAL	CG1	C	21.770	0.000
594	1	51	VAL	CG2	C	21.439	0.000
595	1	51	VAL	N	N	121.334	0.000
596	1	52	LYS	H	H	8.276	0.001
597	1	52	LYS	HA	H	4.165	0.000
598	1	52	LYS	HB2	H	1.708	0.000
599	1	52	LYS	HB3	H	1.620	0.000
600	1	52	LYS	HG2	H	1.282	0.000
601	1	52	LYS	HG3	H	1.282	0.000
602	1	52	LYS	HD2	H	1.578	0.000
603	1	52	LYS	HD3	H	1.578	0.000
604	1	52	LYS	HE2	H	2.832	0.000
605	1	52	LYS	HE3	H	2.832	0.000
606	1	52	LYS	C	C	176.674	0.000
607	1	52	LYS	CA	C	57.721	0.000
608	1	52	LYS	CB	C	33.127	0.000
609	1	52	LYS	CG	C	25.500	0.000
610	1	52	LYS	CD	C	29.525	0.000
611	1	52	LYS	CE	C	42.191	0.000
612	1	52	LYS	N	N	125.967	0.000
613	1	53	LYS	H	H	8.170	0.001
614	1	53	LYS	HA	H	4.304	0.000
615	1	53	LYS	HB2	H	1.758	0.000
616	1	53	LYS	HB3	H	1.758	0.000
617	1	53	LYS	HG2	H	1.389	0.000
618	1	53	LYS	HG3	H	1.336	0.000
619	1	53	LYS	HD2	H	1.658	0.000
620	1	53	LYS	HD3	H	1.658	0.000
621	1	53	LYS	HE2	H	2.952	0.000
622	1	53	LYS	HE3	H	2.952	0.000
623	1	53	LYS	C	C	176.523	0.000
624	1	53	LYS	CA	C	57.042	0.000
625	1	53	LYS	CB	C	33.248	0.000
626	1	53	LYS	CG	C	25.002	0.000
627	1	53	LYS	CD	C	29.560	0.000
628	1	53	LYS	CE	C	42.514	0.000
629	1	53	LYS	N	N	121.912	0.000
630	1	54	TRP	H	H	8.034	0.004
631	1	54	TRP	HA	H	4.651	0.000
632	1	54	TRP	HB2	H	3.315	0.000
633	1	54	TRP	HB3	H	3.230	0.000
634	1	54	TRP	HD1	H	7.200	0.000
635	1	54	TRP	HE1	H	10.105	0.000
636	1	54	TRP	HE3	H	7.520	0.002
637	1	54	TRP	HZ2	H	7.360	0.000
638	1	54	TRP	HZ3	H	6.982	0.000
639	1	54	TRP	HH2	H	7.076	0.000
640	1	54	TRP	C	C	176.581	0.000
641	1	54	TRP	CA	C	58.105	0.000
642	1	54	TRP	CB	C	29.809	0.000
643	1	54	TRP	CD1	C	127.388	0.000
644	1	54	TRP	CE3	C	120.900	0.000
645	1	54	TRP	CZ2	C	114.700	0.000
646	1	54	TRP	CZ3	C	122.468	0.000
647	1	54	TRP	CH2	C	124.799	0.000
648	1	54	TRP	N	N	122.287	0.000
649	1	54	TRP	NE1	N	129.337	0.000
650	1	55	LEU	H	H	8.057	0.001
651	1	55	LEU	HA	H	4.230	0.000
652	1	55	LEU	HB2	H	1.550	0.000
653	1	55	LEU	HB3	H	1.471	0.000
654	1	55	LEU	HG	H	1.502	0.000
655	1	55	LEU	HD11	H	0.838	0.000
656	1	55	LEU	HD12	H	0.838	0.000
657	1	55	LEU	HD13	H	0.838	0.000
658	1	55	LEU	HD21	H	0.794	0.000
659	1	55	LEU	HD22	H	0.794	0.000
660	1	55	LEU	HD23	H	0.794	0.000
661	1	55	LEU	C	C	177.355	0.000
662	1	55	LEU	CA	C	55.774	0.000
663	1	55	LEU	CB	C	42.694	0.000
664	1	55	LEU	CG	C	27.157	0.000
665	1	55	LEU	CD1	C	25.085	0.000
666	1	55	LEU	CD2	C	23.800	0.000
667	1	55	LEU	N	N	122.691	0.000
668	1	56	GLU	H	H	8.094	0.000
669	1	56	GLU	HA	H	4.138	0.000
670	1	56	GLU	HB2	H	1.924	0.000
671	1	56	GLU	HB3	H	1.924	0.000
672	1	56	GLU	HG2	H	2.244	0.000
673	1	56	GLU	HG3	H	2.168	0.000
674	1	56	GLU	C	C	177.644	0.000
675	1	56	GLU	CA	C	57.405	0.000
676	1	56	GLU	CB	C	30.537	0.000
677	1	56	GLU	CG	C	36.688	0.000
678	1	56	GLU	N	N	120.561	0.000
679	1	57	HIS	H	H	7.908	0.000
680	1	57	HIS	C	C	177.113	0.000
681	1	57	HIS	N	N	115.796	0.000
682	1	58	HIS	H	H	7.933	0.000
683	1	58	HIS	N	N	121.680	0.000
684	1	59	HIS	C	C	178.282	0.000
685	1	60	HIS	H	H	8.340	0.000
686	1	60	HIS	N	N	114.439	0.000
687	1	61	HIS	HA	H	4.587	0.000
688	1	61	HIS	HB2	H	3.045	0.000
689	1	61	HIS	HB3	H	3.045	0.000
690	1	61	HIS	C	C	174.195	0.000
691	1	61	HIS	CA	C	56.404	0.000
692	1	61	HIS	CB	C	30.803	0.000
693	1	62	HIS	H	H	7.994	0.001
694	1	62	HIS	N	N	125.389	0.000

Release date

2022-05-30

Citation

De novo design of small beta barrel proteins
Kim, D.E., Jensen, D.R., Feldman, D., Tischer, D., Saleem, A., Chow, C.M., Li, X., Carter, L., Milles, L., Nguyen, H., Kang, A., Bera, A.K., Peterson, F.C., Volkman, B.F., Ovchinnikov, S., Baker, D.
Proc. Natl. Acad. Sci. U. S. A. (2023), 120, e2207974120-e2207974120, PubMed 36897987 , DOI 10.1073/pnas.2207974120 , Abstract

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. De novo designed small beta-barrel protein 33 bp sh3, : 1 : 12 entities Detail

Experiments performed 3 experiments Detail

Chemical shift validation 3 contents Detail