BMRB: 31017

NMR solution structure of the De novo designed small beta-barrel protein 29_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 29 bp sh3

Entity

1. De novo designed small beta-barrel protein 29 bp sh3 (polymer, Thiol state: not present), 61 monomers, 6873.610 Da Detail

SEVETVLRKA AERNKTVDIH TKSGTTVRVN VKRVDSKSVK VERNGQDLEI SLDQITHVDG W

Formula weight

6873.61 Da

Source organism

synthetic construct

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 432, ¹³C: 263, ¹⁵N: 65 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	2	GLU	HA	H	4.336	0.000
2	1	2	GLU	HB2	H	2.183	0.000
3	1	2	GLU	HB3	H	2.132	0.000
4	1	2	GLU	HG2	H	2.377	0.001
5	1	2	GLU	HG3	H	2.377	0.001
6	1	2	GLU	C	C	177.800	0.000
7	1	2	GLU	CA	C	58.964	0.000
8	1	2	GLU	CB	C	29.619	0.000
9	1	2	GLU	CG	C	36.438	0.000
10	1	3	VAL	H	H	8.155	0.000
11	1	3	VAL	HA	H	3.690	0.000
12	1	3	VAL	HB	H	1.996	0.000
13	1	3	VAL	HG11	H	1.006	0.000
14	1	3	VAL	HG12	H	1.006	0.000
15	1	3	VAL	HG13	H	1.006	0.000
16	1	3	VAL	HG21	H	0.876	0.000
17	1	3	VAL	HG22	H	0.876	0.000
18	1	3	VAL	HG23	H	0.876	0.000
19	1	3	VAL	C	C	177.071	0.000
20	1	3	VAL	CA	C	66.461	0.000
21	1	3	VAL	CB	C	32.295	0.000
22	1	3	VAL	CG1	C	23.035	0.000
23	1	3	VAL	CG2	C	21.651	0.000
24	1	3	VAL	N	N	118.697	0.000
25	1	4	GLU	H	H	8.062	0.000
26	1	4	GLU	HA	H	3.682	0.000
27	1	4	GLU	HB2	H	2.075	0.000
28	1	4	GLU	HB3	H	2.075	0.000
29	1	4	GLU	HG2	H	2.226	0.000
30	1	4	GLU	HG3	H	2.132	0.000
31	1	4	GLU	C	C	178.052	0.000
32	1	4	GLU	CA	C	60.808	0.000
33	1	4	GLU	CB	C	29.809	0.000
34	1	4	GLU	CG	C	36.852	0.000
35	1	4	GLU	N	N	119.149	0.000
36	1	5	THR	H	H	7.847	0.000
37	1	5	THR	HA	H	3.857	0.000
38	1	5	THR	HB	H	4.321	0.000
39	1	5	THR	HG21	H	1.248	0.000
40	1	5	THR	HG22	H	1.248	0.000
41	1	5	THR	HG23	H	1.248	0.000
42	1	5	THR	C	C	176.911	0.000
43	1	5	THR	CA	C	66.919	0.000
44	1	5	THR	CB	C	68.922	0.000
45	1	5	THR	CG2	C	21.853	0.000
46	1	5	THR	N	N	114.624	0.000
47	1	6	VAL	H	H	8.106	0.000
48	1	6	VAL	HA	H	3.616	0.000
49	1	6	VAL	HB	H	1.958	0.000
50	1	6	VAL	HG11	H	1.008	0.000
51	1	6	VAL	HG12	H	1.008	0.000
52	1	6	VAL	HG13	H	1.008	0.000
53	1	6	VAL	HG21	H	0.785	0.000
54	1	6	VAL	HG22	H	0.785	0.000
55	1	6	VAL	HG23	H	0.785	0.000
56	1	6	VAL	C	C	178.693	0.000
57	1	6	VAL	CA	C	66.520	0.000
58	1	6	VAL	CB	C	31.715	0.000
59	1	6	VAL	CG1	C	22.168	0.000
60	1	6	VAL	CG2	C	21.411	0.000
61	1	6	VAL	N	N	120.978	0.000
62	1	7	LEU	H	H	8.146	0.000
63	1	7	LEU	HA	H	4.038	0.000
64	1	7	LEU	HB2	H	2.039	0.000
65	1	7	LEU	HB3	H	1.211	0.000
66	1	7	LEU	HG	H	1.996	0.000
67	1	7	LEU	HD11	H	0.790	0.000
68	1	7	LEU	HD12	H	0.790	0.000
69	1	7	LEU	HD13	H	0.790	0.000
70	1	7	LEU	HD21	H	0.715	0.000
71	1	7	LEU	HD22	H	0.715	0.000
72	1	7	LEU	HD23	H	0.715	0.000
73	1	7	LEU	C	C	178.543	0.000
74	1	7	LEU	CA	C	58.122	0.000
75	1	7	LEU	CB	C	42.197	0.000
76	1	7	LEU	CG	C	27.100	0.000
77	1	7	LEU	CD1	C	23.925	0.000
78	1	7	LEU	CD2	C	27.300	0.000
79	1	7	LEU	N	N	119.589	0.000
80	1	8	ARG	H	H	8.499	0.000
81	1	8	ARG	HA	H	3.894	0.000
82	1	8	ARG	HB2	H	1.910	0.000
83	1	8	ARG	HB3	H	1.594	0.000
84	1	8	ARG	HG2	H	1.913	0.000
85	1	8	ARG	HG3	H	1.913	0.000
86	1	8	ARG	HD2	H	3.260	0.000
87	1	8	ARG	HD3	H	3.171	0.000
88	1	8	ARG	C	C	179.662	0.000
89	1	8	ARG	CA	C	60.728	0.000
90	1	8	ARG	CB	C	29.850	0.000
91	1	8	ARG	CG	C	30.214	0.000
92	1	8	ARG	CD	C	43.565	0.000
93	1	8	ARG	N	N	119.308	0.000
94	1	9	LYS	H	H	7.924	0.000
95	1	9	LYS	HA	H	4.168	0.000
96	1	9	LYS	HB2	H	1.993	0.000
97	1	9	LYS	HB3	H	1.927	0.000
98	1	9	LYS	HG2	H	1.631	0.000
99	1	9	LYS	HG3	H	1.510	0.000
100	1	9	LYS	HD2	H	1.641	0.000
101	1	9	LYS	HD3	H	1.641	0.000
102	1	9	LYS	HE2	H	2.877	0.002
103	1	9	LYS	HE3	H	2.877	0.002
104	1	9	LYS	C	C	179.165	0.000
105	1	9	LYS	CA	C	59.188	0.000
106	1	9	LYS	CB	C	32.088	0.000
107	1	9	LYS	CG	C	25.417	0.000
108	1	9	LYS	CD	C	29.229	0.000
109	1	9	LYS	CE	C	42.191	0.000
110	1	9	LYS	N	N	119.947	0.000
111	1	10	ALA	H	H	8.368	0.000
112	1	10	ALA	HA	H	3.975	0.000
113	1	10	ALA	HB1	H	1.496	0.000
114	1	10	ALA	HB2	H	1.496	0.000
115	1	10	ALA	HB3	H	1.496	0.000
116	1	10	ALA	C	C	180.325	0.000
117	1	10	ALA	CA	C	55.454	0.000
118	1	10	ALA	CB	C	18.249	0.000
119	1	10	ALA	N	N	121.997	0.000
120	1	11	ALA	H	H	8.190	0.000
121	1	11	ALA	HA	H	4.229	0.000
122	1	11	ALA	HB1	H	1.381	0.000
123	1	11	ALA	HB2	H	1.381	0.000
124	1	11	ALA	HB3	H	1.381	0.000
125	1	11	ALA	C	C	180.531	0.000
126	1	11	ALA	CA	C	54.676	0.000
127	1	11	ALA	CB	C	17.917	0.000
128	1	11	ALA	N	N	120.434	0.000
129	1	12	GLU	H	H	7.850	0.000
130	1	12	GLU	HA	H	4.095	0.000
131	1	12	GLU	HB2	H	2.258	0.000
132	1	12	GLU	HB3	H	2.187	0.000
133	1	12	GLU	HG2	H	2.555	0.000
134	1	12	GLU	HG3	H	2.333	0.000
135	1	12	GLU	C	C	178.278	0.000
136	1	12	GLU	CA	C	59.068	0.000
137	1	12	GLU	CB	C	30.223	0.000
138	1	12	GLU	CG	C	36.604	0.000
139	1	12	GLU	N	N	117.353	0.000
140	1	13	ARG	H	H	7.617	0.000
141	1	13	ARG	HA	H	4.496	0.000
142	1	13	ARG	HB2	H	1.627	0.000
143	1	13	ARG	HB3	H	2.126	0.000
144	1	13	ARG	HG2	H	1.835	0.000
145	1	13	ARG	HG3	H	1.742	0.000
146	1	13	ARG	HD2	H	3.212	0.000
147	1	13	ARG	HD3	H	3.212	0.000
148	1	13	ARG	C	C	175.282	0.000
149	1	13	ARG	CA	C	55.111	0.000
150	1	13	ARG	CB	C	31.010	0.000
151	1	13	ARG	CG	C	27.488	0.000
152	1	13	ARG	CD	C	43.647	0.000
153	1	13	ARG	N	N	114.384	0.000
154	1	14	ASN	H	H	7.952	0.000
155	1	14	ASN	HA	H	4.624	0.000
156	1	14	ASN	HB2	H	3.108	0.000
157	1	14	ASN	HB3	H	2.717	0.000
158	1	14	ASN	HD21	H	7.491	0.000
159	1	14	ASN	HD22	H	6.832	0.000
160	1	14	ASN	C	C	174.592	0.000
161	1	14	ASN	CA	C	54.324	0.000
162	1	14	ASN	CB	C	37.556	0.000
163	1	14	ASN	N	N	118.470	0.000
164	1	14	ASN	ND2	N	111.230	0.000
165	1	15	LYS	H	H	8.024	0.000
166	1	15	LYS	HA	H	4.464	0.000
167	1	15	LYS	HB2	H	1.427	0.000
168	1	15	LYS	HB3	H	1.705	0.000
169	1	15	LYS	HG2	H	1.217	0.000
170	1	15	LYS	HG3	H	1.141	0.000
171	1	15	LYS	HD2	H	1.531	0.000
172	1	15	LYS	HD3	H	1.531	0.000
173	1	15	LYS	HE2	H	2.764	0.000
174	1	15	LYS	HE3	H	2.764	0.000
175	1	15	LYS	C	C	176.298	0.000
176	1	15	LYS	CA	C	54.986	0.000
177	1	15	LYS	CB	C	34.532	0.000
178	1	15	LYS	CG	C	24.422	0.000
179	1	15	LYS	CD	C	28.566	0.000
180	1	15	LYS	CE	C	42.322	0.000
181	1	15	LYS	N	N	117.289	0.000
182	1	16	THR	H	H	8.272	0.000
183	1	16	THR	HA	H	4.788	0.000
184	1	16	THR	HB	H	3.851	0.000
185	1	16	THR	HG21	H	1.080	0.000
186	1	16	THR	HG22	H	1.080	0.000
187	1	16	THR	HG23	H	1.080	0.000
188	1	16	THR	C	C	174.354	0.000
189	1	16	THR	CA	C	62.652	0.000
190	1	16	THR	CB	C	70.040	0.000
191	1	16	THR	CG2	C	22.848	0.000
192	1	16	THR	N	N	120.467	0.000
193	1	17	VAL	H	H	8.820	0.000
194	1	17	VAL	HA	H	4.783	0.000
195	1	17	VAL	HB	H	2.076	0.000
196	1	17	VAL	HG11	H	0.630	0.000
197	1	17	VAL	HG12	H	0.630	0.000
198	1	17	VAL	HG13	H	0.630	0.000
199	1	17	VAL	HG21	H	0.553	0.000
200	1	17	VAL	HG22	H	0.553	0.000
201	1	17	VAL	HG23	H	0.553	0.000
202	1	17	VAL	C	C	173.465	0.000
203	1	17	VAL	CA	C	59.163	0.000
204	1	17	VAL	CB	C	35.817	0.000
205	1	17	VAL	CG1	C	22.931	0.000
206	1	17	VAL	CG2	C	18.704	0.000
207	1	17	VAL	N	N	116.887	0.000
208	1	18	ASP	H	H	8.566	0.000
209	1	18	ASP	HA	H	5.358	0.000
210	1	18	ASP	HB2	H	2.723	0.000
211	1	18	ASP	HB3	H	1.875	0.000
212	1	18	ASP	C	C	175.426	0.000
213	1	18	ASP	CA	C	53.313	0.000
214	1	18	ASP	CB	C	41.742	0.000
215	1	18	ASP	N	N	119.376	0.000
216	1	19	ILE	H	H	8.990	0.000
217	1	19	ILE	HA	H	4.180	0.000
218	1	19	ILE	HB	H	1.759	0.000
219	1	19	ILE	HG12	H	0.902	0.000
220	1	19	ILE	HG13	H	1.669	0.000
221	1	19	ILE	HG21	H	0.763	0.000
222	1	19	ILE	HG22	H	0.763	0.000
223	1	19	ILE	HG23	H	0.763	0.000
224	1	19	ILE	HD11	H	0.648	0.000
225	1	19	ILE	HD12	H	0.648	0.000
226	1	19	ILE	HD13	H	0.648	0.000
227	1	19	ILE	C	C	174.308	0.000
228	1	19	ILE	CA	C	61.660	0.000
229	1	19	ILE	CB	C	39.546	0.000
230	1	19	ILE	CG1	C	28.919	0.000
231	1	19	ILE	CG2	C	18.539	0.000
232	1	19	ILE	CD1	C	15.000	0.000
233	1	19	ILE	N	N	122.317	0.000
234	1	20	HIS	H	H	8.292	0.000
235	1	20	HIS	HA	H	5.228	0.000
236	1	20	HIS	HB2	H	2.829	0.000
237	1	20	HIS	HB3	H	3.032	0.000
238	1	20	HIS	HD2	H	6.500	0.000
239	1	20	HIS	HE1	H	8.315	0.000
240	1	20	HIS	C	C	175.812	0.000
241	1	20	HIS	CA	C	54.407	0.000
242	1	20	HIS	CB	C	30.264	0.000
243	1	20	HIS	CD2	C	119.361	0.000
244	1	20	HIS	CE1	C	136.711	0.000
245	1	20	HIS	N	N	126.390	0.000
246	1	21	THR	H	H	8.734	0.000
247	1	21	THR	HA	H	5.733	0.000
248	1	21	THR	HB	H	4.824	0.000
249	1	21	THR	HG21	H	1.060	0.000
250	1	21	THR	HG22	H	1.060	0.000
251	1	21	THR	HG23	H	1.060	0.000
252	1	21	THR	C	C	178.061	0.000
253	1	21	THR	CA	C	60.083	0.000
254	1	21	THR	CB	C	72.899	0.000
255	1	21	THR	CG2	C	20.503	0.000
256	1	21	THR	N	N	112.287	0.000
257	1	22	LYS	H	H	9.076	0.000
258	1	22	LYS	HA	H	4.054	0.000
259	1	22	LYS	HB2	H	1.977	0.000
260	1	22	LYS	HB3	H	1.879	0.000
261	1	22	LYS	HG2	H	1.424	0.000
262	1	22	LYS	HG3	H	1.424	0.000
263	1	22	LYS	HD2	H	1.745	0.000
264	1	22	LYS	HD3	H	1.745	0.000
265	1	22	LYS	HE2	H	2.993	0.000
266	1	22	LYS	HE3	H	2.935	0.000
267	1	22	LYS	C	C	177.840	0.000
268	1	22	LYS	CA	C	59.524	0.000
269	1	22	LYS	CB	C	32.800	0.000
270	1	22	LYS	CG	C	26.825	0.000
271	1	22	LYS	CD	C	29.890	0.000
272	1	22	LYS	CE	C	42.514	0.000
273	1	22	LYS	N	N	122.680	0.000
274	1	23	SER	H	H	8.136	0.000
275	1	23	SER	HA	H	4.045	0.000
276	1	23	SER	HB2	H	4.219	0.000
277	1	23	SER	HB3	H	4.044	0.000
278	1	23	SER	C	C	174.791	0.000
279	1	23	SER	CA	C	59.358	0.000
280	1	23	SER	CB	C	64.526	0.000
281	1	23	SER	N	N	112.109	0.000
282	1	24	GLY	H	H	8.129	0.000
283	1	24	GLY	HA2	H	4.385	0.000
284	1	24	GLY	HA3	H	3.889	0.000
285	1	24	GLY	CA	C	45.428	0.000
286	1	24	GLY	N	N	109.543	0.000
287	1	25	THR	H	H	7.263	0.000
288	1	25	THR	HA	H	4.541	0.000
289	1	25	THR	HB	H	4.049	0.000
290	1	25	THR	HG21	H	1.073	0.000
291	1	25	THR	HG22	H	1.073	0.000
292	1	25	THR	HG23	H	1.073	0.000
293	1	25	THR	C	C	173.863	0.000
294	1	25	THR	CA	C	61.289	0.000
295	1	25	THR	CB	C	70.677	0.000
296	1	25	THR	CG2	C	21.998	0.000
297	1	25	THR	N	N	113.946	0.000
298	1	26	THR	H	H	8.582	0.000
299	1	26	THR	HA	H	5.071	0.000
300	1	26	THR	HB	H	3.763	0.000
301	1	26	THR	HG21	H	0.595	0.000
302	1	26	THR	HG22	H	0.595	0.000
303	1	26	THR	HG23	H	0.595	0.000
304	1	26	THR	C	C	174.073	0.000
305	1	26	THR	CA	C	61.963	0.000
306	1	26	THR	CB	C	70.331	0.000
307	1	26	THR	CG2	C	21.108	0.000
308	1	26	THR	N	N	121.589	0.000
309	1	27	VAL	H	H	8.823	0.000
310	1	27	VAL	HA	H	4.454	0.000
311	1	27	VAL	HB	H	1.767	0.000
312	1	27	VAL	HG11	H	0.775	0.000
313	1	27	VAL	HG12	H	0.775	0.000
314	1	27	VAL	HG13	H	0.775	0.000
315	1	27	VAL	HG21	H	0.768	0.000
316	1	27	VAL	HG22	H	0.768	0.000
317	1	27	VAL	HG23	H	0.768	0.000
318	1	27	VAL	C	C	174.073	0.000
319	1	27	VAL	CA	C	59.671	0.000
320	1	27	VAL	CB	C	34.422	0.000
321	1	27	VAL	CG1	C	21.475	0.000
322	1	27	VAL	CG2	C	19.532	0.000
323	1	27	VAL	N	N	122.747	0.000
324	1	28	ARG	H	H	8.395	0.000
325	1	28	ARG	HA	H	5.405	0.000
326	1	28	ARG	HB2	H	1.759	0.000
327	1	28	ARG	HB3	H	1.639	0.000
328	1	28	ARG	HG2	H	1.423	0.000
329	1	28	ARG	HG3	H	1.358	0.000
330	1	28	ARG	HD2	H	3.124	0.000
331	1	28	ARG	HD3	H	3.124	0.000
332	1	28	ARG	CA	C	56.110	0.000
333	1	28	ARG	CB	C	30.214	0.000
334	1	28	ARG	CG	C	27.301	0.000
335	1	28	ARG	CD	C	43.486	0.000
336	1	28	ARG	N	N	129.557	0.000
337	1	29	VAL	H	H	9.102	0.000
338	1	29	VAL	HA	H	5.089	0.000
339	1	29	VAL	HB	H	2.113	0.000
340	1	29	VAL	HG11	H	0.719	0.000
341	1	29	VAL	HG12	H	0.719	0.000
342	1	29	VAL	HG13	H	0.719	0.000
343	1	29	VAL	HG21	H	0.639	0.000
344	1	29	VAL	HG22	H	0.639	0.000
345	1	29	VAL	HG23	H	0.639	0.000
346	1	29	VAL	C	C	173.757	0.000
347	1	29	VAL	CA	C	58.840	0.000
348	1	29	VAL	CB	C	37.598	0.000
349	1	29	VAL	CG1	C	23.262	0.000
350	1	29	VAL	CG2	C	18.622	0.000
351	1	29	VAL	N	N	118.244	0.000
352	1	30	ASN	H	H	8.454	0.000
353	1	30	ASN	HA	H	5.176	0.001
354	1	30	ASN	HB2	H	2.647	0.000
355	1	30	ASN	HB3	H	2.647	0.000
356	1	30	ASN	HD21	H	7.619	0.000
357	1	30	ASN	HD22	H	6.825	0.000
358	1	30	ASN	C	C	175.291	0.000
359	1	30	ASN	CA	C	52.628	0.000
360	1	30	ASN	CB	C	40.250	0.000
361	1	30	ASN	N	N	117.339	0.000
362	1	30	ASN	ND2	N	113.669	0.000
363	1	31	VAL	H	H	9.265	0.000
364	1	31	VAL	HA	H	3.788	0.000
365	1	31	VAL	HB	H	1.860	0.000
366	1	31	VAL	HG11	H	0.788	0.000
367	1	31	VAL	HG12	H	0.788	0.000
368	1	31	VAL	HG13	H	0.788	0.000
369	1	31	VAL	HG21	H	0.874	0.000
370	1	31	VAL	HG22	H	0.874	0.000
371	1	31	VAL	HG23	H	0.874	0.000
372	1	31	VAL	C	C	174.805	0.000
373	1	31	VAL	CA	C	64.126	0.000
374	1	31	VAL	CB	C	32.460	0.000
375	1	31	VAL	CG1	C	22.366	0.000
376	1	31	VAL	CG2	C	22.769	0.000
377	1	31	VAL	N	N	124.474	0.000
378	1	32	LYS	H	H	8.871	0.000
379	1	32	LYS	HA	H	4.553	0.000
380	1	32	LYS	HB2	H	1.777	0.000
381	1	32	LYS	HB3	H	1.486	0.000
382	1	32	LYS	HG2	H	1.427	0.000
383	1	32	LYS	HG3	H	1.289	0.000
384	1	32	LYS	HD2	H	1.539	0.000
385	1	32	LYS	HD3	H	1.539	0.000
386	1	32	LYS	HE2	H	2.867	0.000
387	1	32	LYS	HE3	H	2.827	0.000
388	1	32	LYS	C	C	176.806	0.000
389	1	32	LYS	CA	C	56.810	0.000
390	1	32	LYS	CB	C	33.127	0.000
391	1	32	LYS	CG	C	24.505	0.000
392	1	32	LYS	CD	C	28.400	0.000
393	1	32	LYS	CE	C	41.867	0.000
394	1	32	LYS	N	N	124.907	0.000
395	1	33	ARG	H	H	7.879	0.000
396	1	33	ARG	HA	H	4.485	0.000
397	1	33	ARG	HB2	H	1.801	0.000
398	1	33	ARG	HB3	H	1.801	0.000
399	1	33	ARG	HG2	H	1.490	0.000
400	1	33	ARG	HG3	H	1.630	0.000
401	1	33	ARG	HD2	H	3.176	0.000
402	1	33	ARG	HD3	H	3.176	0.000
403	1	33	ARG	C	C	173.191	0.000
404	1	33	ARG	CA	C	56.419	0.000
405	1	33	ARG	CB	C	33.703	0.000
406	1	33	ARG	CG	C	27.323	0.000
407	1	33	ARG	CD	C	43.486	0.000
408	1	33	ARG	N	N	116.580	0.000
409	1	34	VAL	H	H	8.994	0.000
410	1	34	VAL	HA	H	4.508	0.000
411	1	34	VAL	HB	H	1.959	0.000
412	1	34	VAL	HG11	H	1.008	0.000
413	1	34	VAL	HG12	H	1.008	0.000
414	1	34	VAL	HG13	H	1.008	0.000
415	1	34	VAL	HG21	H	0.859	0.000
416	1	34	VAL	HG22	H	0.859	0.000
417	1	34	VAL	HG23	H	0.859	0.000
418	1	34	VAL	C	C	174.075	0.000
419	1	34	VAL	CA	C	62.188	0.000
420	1	34	VAL	CB	C	33.952	0.000
421	1	34	VAL	CG1	C	21.522	0.000
422	1	34	VAL	CG2	C	22.366	0.000
423	1	34	VAL	N	N	125.483	0.000
424	1	35	ASP	H	H	8.503	0.000
425	1	35	ASP	HA	H	4.933	0.000
426	1	35	ASP	HB2	H	2.957	0.000
427	1	35	ASP	HB3	H	2.883	0.000
428	1	35	ASP	C	C	174.460	0.000
429	1	35	ASP	CA	C	53.474	0.000
430	1	35	ASP	CB	C	42.653	0.000
431	1	35	ASP	N	N	128.579	0.000
432	1	36	SER	H	H	8.048	0.000
433	1	36	SER	HA	H	4.192	0.000
434	1	36	SER	HB2	H	3.963	0.000
435	1	36	SER	HB3	H	3.963	0.000
436	1	36	SER	C	C	175.534	0.000
437	1	36	SER	CA	C	61.201	0.000
438	1	36	SER	CB	C	63.535	0.000
439	1	36	SER	N	N	110.099	0.000
440	1	37	LYS	H	H	8.714	0.000
441	1	37	LYS	HA	H	4.643	0.000
442	1	37	LYS	HB2	H	1.995	0.000
443	1	37	LYS	HB3	H	1.849	0.001
444	1	37	LYS	HG2	H	1.459	0.000
445	1	37	LYS	HG3	H	1.399	0.000
446	1	37	LYS	HD2	H	1.696	0.000
447	1	37	LYS	HD3	H	1.696	0.000
448	1	37	LYS	HE2	H	2.998	0.000
449	1	37	LYS	HE3	H	2.998	0.000
450	1	37	LYS	C	C	177.389	0.000
451	1	37	LYS	CA	C	56.416	0.000
452	1	37	LYS	CB	C	34.863	0.000
453	1	37	LYS	CG	C	24.837	0.000
454	1	37	LYS	CD	C	29.146	0.000
455	1	37	LYS	CE	C	42.514	0.000
456	1	37	LYS	N	N	117.254	0.000
457	1	38	SER	H	H	8.349	0.000
458	1	38	SER	HA	H	5.088	0.000
459	1	38	SER	HB2	H	3.662	0.000
460	1	38	SER	HB3	H	3.806	0.000
461	1	38	SER	C	C	170.575	0.000
462	1	38	SER	CA	C	57.804	0.000
463	1	38	SER	CB	C	66.519	0.000
464	1	38	SER	N	N	116.371	0.000
465	1	39	VAL	H	H	8.990	0.000
466	1	39	VAL	HA	H	5.043	0.000
467	1	39	VAL	HB	H	1.930	0.000
468	1	39	VAL	HG11	H	1.008	0.000
469	1	39	VAL	HG12	H	1.008	0.000
470	1	39	VAL	HG13	H	1.008	0.000
471	1	39	VAL	HG21	H	0.961	0.000
472	1	39	VAL	HG22	H	0.961	0.000
473	1	39	VAL	HG23	H	0.961	0.000
474	1	39	VAL	C	C	172.445	0.000
475	1	39	VAL	CA	C	58.563	0.000
476	1	39	VAL	CB	C	35.361	0.000
477	1	39	VAL	CG1	C	23.759	0.000
478	1	39	VAL	CG2	C	20.610	0.000
479	1	39	VAL	N	N	118.195	0.000
480	1	40	LYS	H	H	9.048	0.000
481	1	40	LYS	HA	H	5.055	0.000
482	1	40	LYS	HB2	H	1.781	0.000
483	1	40	LYS	HB3	H	1.892	0.000
484	1	40	LYS	HG2	H	1.443	0.000
485	1	40	LYS	HG3	H	1.317	0.000
486	1	40	LYS	HD2	H	1.589	0.000
487	1	40	LYS	HD3	H	1.589	0.000
488	1	40	LYS	HE2	H	2.873	0.000
489	1	40	LYS	HE3	H	2.873	0.000
490	1	40	LYS	C	C	176.170	0.000
491	1	40	LYS	CA	C	55.215	0.000
492	1	40	LYS	CB	C	33.496	0.000
493	1	40	LYS	CG	C	25.334	0.000
494	1	40	LYS	CD	C	29.250	0.000
495	1	40	LYS	CE	C	42.191	0.000
496	1	40	LYS	N	N	128.426	0.000
497	1	41	VAL	H	H	9.251	0.000
498	1	41	VAL	HA	H	5.238	0.000
499	1	41	VAL	HB	H	2.145	0.000
500	1	41	VAL	HG11	H	0.824	0.000
501	1	41	VAL	HG12	H	0.824	0.000
502	1	41	VAL	HG13	H	0.824	0.000
503	1	41	VAL	HG21	H	0.704	0.000
504	1	41	VAL	HG22	H	0.704	0.000
505	1	41	VAL	HG23	H	0.704	0.000
506	1	41	VAL	C	C	173.191	0.000
507	1	41	VAL	CA	C	58.312	0.000
508	1	41	VAL	CB	C	35.403	0.000
509	1	41	VAL	CG1	C	23.842	0.000
510	1	41	VAL	CG2	C	19.616	0.000
511	1	41	VAL	N	N	118.923	0.000
512	1	42	GLU	H	H	9.020	0.000
513	1	42	GLU	HA	H	5.316	0.000
514	1	42	GLU	HB2	H	1.929	0.000
515	1	42	GLU	HB3	H	1.862	0.000
516	1	42	GLU	HG2	H	2.161	0.000
517	1	42	GLU	HG3	H	1.917	0.000
518	1	42	GLU	C	C	175.002	0.000
519	1	42	GLU	CA	C	54.945	0.000
520	1	42	GLU	CB	C	33.537	0.000
521	1	42	GLU	CG	C	36.355	0.000
522	1	42	GLU	N	N	120.456	0.000
523	1	43	ARG	H	H	8.873	0.000
524	1	43	ARG	HA	H	4.724	0.000
525	1	43	ARG	HB2	H	1.942	0.000
526	1	43	ARG	HB3	H	1.545	0.000
527	1	43	ARG	HG2	H	1.747	0.000
528	1	43	ARG	HG3	H	1.443	0.000
529	1	43	ARG	HD2	H	3.114	0.000
530	1	43	ARG	HD3	H	3.044	0.000
531	1	43	ARG	C	C	175.870	0.000
532	1	43	ARG	CA	C	55.096	0.000
533	1	43	ARG	CB	C	32.792	0.000
534	1	43	ARG	CG	C	26.991	0.000
535	1	43	ARG	CD	C	43.896	0.000
536	1	43	ARG	N	N	124.555	0.000
537	1	44	ASN	H	H	9.720	0.000
538	1	44	ASN	HA	H	4.442	0.000
539	1	44	ASN	HB2	H	3.122	0.000
540	1	44	ASN	HB3	H	2.807	0.000
541	1	44	ASN	HD21	H	7.652	0.000
542	1	44	ASN	HD22	H	6.880	0.000
543	1	44	ASN	C	C	175.414	0.000
544	1	44	ASN	CA	C	54.593	0.000
545	1	44	ASN	CB	C	37.806	0.000
546	1	44	ASN	N	N	127.539	0.000
547	1	44	ASN	ND2	N	112.228	0.000
548	1	45	GLY	H	H	9.214	0.000
549	1	45	GLY	HA2	H	4.175	0.000
550	1	45	GLY	HA3	H	3.643	0.000
551	1	45	GLY	C	C	173.821	0.000
552	1	45	GLY	CA	C	45.659	0.000
553	1	45	GLY	N	N	104.854	0.000
554	1	46	GLN	H	H	7.875	0.000
555	1	46	GLN	HA	H	4.622	0.000
556	1	46	GLN	HB2	H	2.039	0.000
557	1	46	GLN	HB3	H	2.186	0.000
558	1	46	GLN	HG2	H	2.365	0.000
559	1	46	GLN	HG3	H	2.365	0.000
560	1	46	GLN	HE21	H	7.611	0.000
561	1	46	GLN	HE22	H	6.904	0.000
562	1	46	GLN	C	C	174.604	0.000
563	1	46	GLN	CA	C	54.359	0.000
564	1	46	GLN	CB	C	31.134	0.000
565	1	46	GLN	CG	C	33.786	0.000
566	1	46	GLN	N	N	120.178	0.000
567	1	46	GLN	NE2	N	112.475	0.000
568	1	47	ASP	H	H	8.549	0.000
569	1	47	ASP	HA	H	5.249	0.000
570	1	47	ASP	HB2	H	2.564	0.000
571	1	47	ASP	HB3	H	2.564	0.000
572	1	47	ASP	C	C	176.126	0.000
573	1	47	ASP	CA	C	54.632	0.000
574	1	47	ASP	CB	C	42.280	0.000
575	1	47	ASP	N	N	124.281	0.000
576	1	48	LEU	H	H	8.878	0.000
577	1	48	LEU	HA	H	4.670	0.000
578	1	48	LEU	HB2	H	1.494	0.000
579	1	48	LEU	HB3	H	1.494	0.000
580	1	48	LEU	HG	H	1.429	0.000
581	1	48	LEU	HD11	H	0.817	0.000
582	1	48	LEU	HD12	H	0.817	0.000
583	1	48	LEU	HD13	H	0.817	0.000
584	1	48	LEU	HD21	H	0.804	0.000
585	1	48	LEU	HD22	H	0.804	0.000
586	1	48	LEU	HD23	H	0.804	0.000
587	1	48	LEU	C	C	174.369	0.000
588	1	48	LEU	CA	C	54.844	0.000
589	1	48	LEU	CB	C	45.471	0.000
590	1	48	LEU	CG	C	27.157	0.000
591	1	48	LEU	CD1	C	25.382	0.000
592	1	48	LEU	CD2	C	25.085	0.000
593	1	48	LEU	N	N	123.222	0.000
594	1	49	GLU	H	H	8.427	0.000
595	1	49	GLU	HA	H	5.379	0.000
596	1	49	GLU	HB2	H	1.910	0.000
597	1	49	GLU	HB3	H	1.836	0.000
598	1	49	GLU	HG2	H	2.086	0.000
599	1	49	GLU	HG3	H	2.086	0.000
600	1	49	GLU	C	C	175.735	0.000
601	1	49	GLU	CA	C	55.100	0.000
602	1	49	GLU	CB	C	32.803	0.000
603	1	49	GLU	CG	C	37.000	0.000
604	1	49	GLU	N	N	122.770	0.000
605	1	50	ILE	H	H	8.868	0.000
606	1	50	ILE	HA	H	4.308	0.000
607	1	50	ILE	HB	H	1.486	0.000
608	1	50	ILE	HG12	H	1.372	0.000
609	1	50	ILE	HG13	H	0.955	0.000
610	1	50	ILE	HG21	H	0.838	0.000
611	1	50	ILE	HG22	H	0.838	0.000
612	1	50	ILE	HG23	H	0.838	0.000
613	1	50	ILE	HD11	H	0.660	0.000
614	1	50	ILE	HD12	H	0.660	0.000
615	1	50	ILE	HD13	H	0.660	0.000
616	1	50	ILE	C	C	175.480	0.000
617	1	50	ILE	CA	C	60.175	0.000
618	1	50	ILE	CB	C	41.864	0.000
619	1	50	ILE	CG1	C	27.243	0.000
620	1	50	ILE	CG2	C	16.885	0.000
621	1	50	ILE	CD1	C	14.295	0.000
622	1	50	ILE	N	N	124.824	0.000
623	1	51	SER	H	H	8.919	0.000
624	1	51	SER	HA	H	4.434	0.000
625	1	51	SER	HB2	H	3.985	0.000
626	1	51	SER	HB3	H	3.924	0.000
627	1	51	SER	C	C	176.503	0.000
628	1	51	SER	CA	C	59.000	0.000
629	1	51	SER	CB	C	63.660	0.000
630	1	51	SER	N	N	123.600	0.000
631	1	52	LEU	H	H	8.571	0.000
632	1	52	LEU	HA	H	3.838	0.000
633	1	52	LEU	HB2	H	1.504	0.000
634	1	52	LEU	HB3	H	1.555	0.000
635	1	52	LEU	HG	H	1.325	0.000
636	1	52	LEU	HD11	H	0.817	0.000
637	1	52	LEU	HD12	H	0.817	0.000
638	1	52	LEU	HD13	H	0.817	0.000
639	1	52	LEU	HD21	H	0.709	0.000
640	1	52	LEU	HD22	H	0.709	0.000
641	1	52	LEU	HD23	H	0.709	0.000
642	1	52	LEU	C	C	179.259	0.000
643	1	52	LEU	CA	C	58.881	0.000
644	1	52	LEU	CB	C	41.368	0.000
645	1	52	LEU	CG	C	28.234	0.000
646	1	52	LEU	CD1	C	25.251	0.000
647	1	52	LEU	CD2	C	23.925	0.000
648	1	52	LEU	N	N	127.187	0.000
649	1	53	ASP	H	H	8.318	0.000
650	1	53	ASP	HA	H	4.424	0.000
651	1	53	ASP	HB2	H	2.674	0.000
652	1	53	ASP	HB3	H	2.912	0.000
653	1	53	ASP	C	C	177.018	0.000
654	1	53	ASP	CA	C	55.443	0.000
655	1	53	ASP	CB	C	40.001	0.000
656	1	53	ASP	N	N	115.927	0.000
657	1	54	GLN	H	H	7.653	0.000
658	1	54	GLN	HA	H	4.306	0.000
659	1	54	GLN	HB2	H	2.109	0.000
660	1	54	GLN	HB3	H	2.590	0.000
661	1	54	GLN	HG2	H	2.491	0.000
662	1	54	GLN	HG3	H	2.491	0.000
663	1	54	GLN	HE21	H	7.554	0.000
664	1	54	GLN	HE22	H	6.908	0.000
665	1	54	GLN	C	C	175.652	0.000
666	1	54	GLN	CA	C	55.176	0.000
667	1	54	GLN	CB	C	29.436	0.000
668	1	54	GLN	CG	C	34.118	0.000
669	1	54	GLN	N	N	115.962	0.000
670	1	54	GLN	NE2	N	114.600	0.000
671	1	55	ILE	H	H	7.568	0.000
672	1	55	ILE	HA	H	4.354	0.000
673	1	55	ILE	HB	H	1.967	0.000
674	1	55	ILE	HG12	H	0.561	0.000
675	1	55	ILE	HG13	H	1.935	0.000
676	1	55	ILE	HG21	H	0.857	0.000
677	1	55	ILE	HG22	H	0.857	0.000
678	1	55	ILE	HG23	H	0.857	0.000
679	1	55	ILE	HD11	H	0.701	0.000
680	1	55	ILE	HD12	H	0.701	0.000
681	1	55	ILE	HD13	H	0.701	0.000
682	1	55	ILE	C	C	176.342	0.000
683	1	55	ILE	CA	C	62.092	0.000
684	1	55	ILE	CB	C	39.338	0.000
685	1	55	ILE	CG1	C	27.405	0.000
686	1	55	ILE	CG2	C	18.207	0.000
687	1	55	ILE	CD1	C	14.810	0.000
688	1	55	ILE	N	N	120.733	0.000
689	1	56	THR	H	H	8.979	0.000
690	1	56	THR	HA	H	4.393	0.000
691	1	56	THR	HB	H	4.303	0.000
692	1	56	THR	HG21	H	1.112	0.000
693	1	56	THR	HG22	H	1.112	0.000
694	1	56	THR	HG23	H	1.112	0.000
695	1	56	THR	C	C	175.295	0.000
696	1	56	THR	CA	C	62.942	0.000
697	1	56	THR	CB	C	68.508	0.000
698	1	56	THR	CG2	C	22.268	0.000
699	1	56	THR	N	N	118.362	0.000
700	1	57	HIS	H	H	7.525	0.000
701	1	57	HIS	HA	H	4.666	0.000
702	1	57	HIS	HB2	H	3.179	0.000
703	1	57	HIS	HB3	H	3.083	0.000
704	1	57	HIS	HD2	H	6.648	0.000
705	1	57	HIS	HE1	H	7.645	0.000
706	1	57	HIS	C	C	172.013	0.000
707	1	57	HIS	CA	C	56.358	0.000
708	1	57	HIS	CB	C	31.590	0.000
709	1	57	HIS	CD2	C	119.361	0.000
710	1	57	HIS	CE1	C	138.523	0.000
711	1	57	HIS	N	N	117.579	0.000
712	1	58	VAL	H	H	8.563	0.000
713	1	58	VAL	HA	H	4.932	0.000
714	1	58	VAL	HB	H	1.943	0.000
715	1	58	VAL	HG11	H	0.844	0.000
716	1	58	VAL	HG12	H	0.844	0.000
717	1	58	VAL	HG13	H	0.844	0.000
718	1	58	VAL	HG21	H	0.916	0.000
719	1	58	VAL	HG22	H	0.916	0.000
720	1	58	VAL	HG23	H	0.916	0.000
721	1	58	VAL	C	C	174.335	0.000
722	1	58	VAL	CA	C	60.872	0.000
723	1	58	VAL	CB	C	34.987	0.000
724	1	58	VAL	CG1	C	21.936	0.000
725	1	58	VAL	CG2	C	22.102	0.000
726	1	58	VAL	N	N	122.265	0.000
727	1	59	ASP	H	H	9.164	0.000
728	1	59	ASP	HA	H	4.872	0.000
729	1	59	ASP	HB2	H	2.913	0.000
730	1	59	ASP	HB3	H	2.913	0.000
731	1	59	ASP	C	C	175.441	0.000
732	1	59	ASP	CA	C	53.826	0.000
733	1	59	ASP	CB	C	42.032	0.000
734	1	59	ASP	N	N	127.295	0.000
735	1	60	GLY	H	H	8.481	0.000
736	1	60	GLY	HA2	H	3.981	0.000
737	1	60	GLY	HA3	H	3.888	0.000
738	1	60	GLY	C	C	173.406	0.000
739	1	60	GLY	CA	C	46.132	0.000
740	1	60	GLY	N	N	107.507	0.000
741	1	61	TRP	H	H	7.376	0.000
742	1	61	TRP	HA	H	4.449	0.000
743	1	61	TRP	HB2	H	3.195	0.000
744	1	61	TRP	HB3	H	3.276	0.000
745	1	61	TRP	HD1	H	7.139	0.000
746	1	61	TRP	HE1	H	10.070	0.000
747	1	61	TRP	HE3	H	7.557	0.000
748	1	61	TRP	HZ2	H	7.467	0.000
749	1	61	TRP	HZ3	H	7.013	0.000
750	1	61	TRP	HH2	H	7.109	0.000
751	1	61	TRP	C	C	180.863	0.000
752	1	61	TRP	CA	C	58.376	0.000
753	1	61	TRP	CB	C	30.214	0.000
754	1	61	TRP	CD1	C	126.871	0.000
755	1	61	TRP	CE3	C	121.174	0.000
756	1	61	TRP	CZ2	C	114.182	0.000
757	1	61	TRP	CZ3	C	121.433	0.000
758	1	61	TRP	CH2	C	124.022	0.000
759	1	61	TRP	N	N	124.353	0.000
760	1	61	TRP	NE1	N	129.184	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