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BMRB: 30372

6BL9

NMR Solution structure of U-SLPTX15-Sm2a

Authors

Harvey, P.J., Craik, D.J., Durek, T., Dash, T.J.

Assembly

Sm2a toxin

Entity

1. Sm2a toxin (polymer), 53 monomers, 5996.609 Da Detail

EETEEPIRHA KKNPSEGECK KACADAFANG DQSKIAKAEN FKDYYCNCHI IIH

Formula weight

5996.609 Da

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 346, ¹³C: 115, ¹⁵N: 43 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	GLU	HA	H	4.065	0.003	1
2	1	1	GLU	HB2	H	2.047	0.001	2
3	1	1	GLU	HB3	H	2.050	0.003	2
4	1	1	GLU	HG2	H	2.408	0.007	2
5	1	1	GLU	HG3	H	2.282	0.006	2
6	1	1	GLU	CA	C	55.694	0.000	1
7	1	1	GLU	CB	C	30.462	0.000	1
8	1	1	GLU	CG	C	35.813	0.004	1
9	1	2	GLU	H	H	8.868	0.001	1
10	1	2	GLU	HA	H	5.520	0.002	1
11	1	2	GLU	HB2	H	1.944	0.003	2
12	1	2	GLU	HB3	H	1.787	0.003	2
13	1	2	GLU	HG2	H	2.102	0.007	2
14	1	2	GLU	HG3	H	2.029	0.003	2
15	1	2	GLU	CB	C	33.473	0.000	1
16	1	2	GLU	CG	C	35.763	0.000	1
17	1	2	GLU	N	N	122.721	0.000	1
18	1	3	THR	H	H	8.800	0.001	1
19	1	3	THR	HA	H	4.596	0.003	1
20	1	3	THR	HB	H	3.941	0.004	1
21	1	3	THR	HG21	H	1.026	0.001	1
22	1	3	THR	HG22	H	1.026	0.001	1
23	1	3	THR	HG23	H	1.026	0.001	1
24	1	3	THR	CA	C	60.089	0.000	1
25	1	3	THR	CB	C	70.670	0.014	1
26	1	3	THR	CG2	C	20.842	0.000	1
27	1	3	THR	N	N	116.169	0.000	1
28	1	4	GLU	H	H	8.039	0.002	1
29	1	4	GLU	HA	H	5.325	0.002	1
30	1	4	GLU	HB2	H	1.726	0.001	2
31	1	4	GLU	HB3	H	1.506	0.002	2
32	1	4	GLU	HG2	H	1.226	0.000	2
33	1	4	GLU	HG3	H	1.226	0.000	2
34	1	4	GLU	CA	C	54.299	0.000	1
35	1	4	GLU	N	N	122.878	0.000	1
36	1	5	GLU	H	H	8.286	0.003	1
37	1	5	GLU	HA	H	4.830	0.006	1
38	1	5	GLU	HB2	H	1.586	0.000	2
39	1	5	GLU	HB3	H	1.032	0.004	2
40	1	5	GLU	HG2	H	1.828	0.006	2
41	1	5	GLU	HG3	H	1.720	0.000	2
42	1	5	GLU	N	N	122.628	0.000	1
43	1	6	PRO	HA	H	5.908	0.003	1
44	1	6	PRO	HB2	H	2.336	0.002	2
45	1	6	PRO	HB3	H	2.147	0.007	2
46	1	6	PRO	HG2	H	2.26	0.000	2
47	1	6	PRO	HG3	H	2.26	0.000	2
48	1	6	PRO	HD2	H	3.919	0.003	2
49	1	6	PRO	HD3	H	3.732	0.004	2
50	1	6	PRO	CA	C	61.566	0.000	1
51	1	6	PRO	CB	C	33.558	0.046	1
52	1	6	PRO	CG	C	29.600	0.000	1
53	1	6	PRO	CD	C	50.402	0.014	1
54	1	7	ILE	H	H	9.384	0.002	1
55	1	7	ILE	HA	H	4.883	0.003	1
56	1	7	ILE	HB	H	1.998	0.001	1
57	1	7	ILE	HG12	H	1.549	0.003	1
58	1	7	ILE	HG13	H	1.212	0.002	1
59	1	7	ILE	HG21	H	0.956	0.004	1
60	1	7	ILE	HG22	H	0.956	0.004	1
61	1	7	ILE	HG23	H	0.956	0.004	1
62	1	7	ILE	HD11	H	0.823	0.001	1
63	1	7	ILE	HD12	H	0.823	0.001	1
64	1	7	ILE	HD13	H	0.823	0.001	1
65	1	7	ILE	CA	C	58.851	0.000	1
66	1	7	ILE	CB	C	42.804	0.023	1
67	1	7	ILE	CG1	C	27.594	0.007	1
68	1	7	ILE	CG2	C	14.384	0.000	1
69	1	7	ILE	CD1	C	19.395	0.000	1
70	1	8	ARG	H	H	8.227	0.001	1
71	1	8	ARG	HA	H	4.081	0.003	1
72	1	8	ARG	HB2	H	1.541	0.001	2
73	1	8	ARG	HB3	H	1.390	0.001	2
74	1	8	ARG	HG2	H	1.300	0.000	2
75	1	8	ARG	HG3	H	1.300	0.000	2
76	1	8	ARG	HD2	H	2.916	0.000	2
77	1	8	ARG	HD3	H	2.916	0.000	2
78	1	8	ARG	HE	H	7.036	0.001	1
79	1	8	ARG	CA	C	55.469	0.000	1
80	1	8	ARG	CB	C	30.794	0.006	1
81	1	8	ARG	CD	C	42.880	0.000	1
82	1	8	ARG	N	N	126.762	0.000	1
83	1	9	HIS	H	H	9.162	0.003	1
84	1	9	HIS	HA	H	4.304	0.002	1
85	1	9	HIS	HB2	H	2.988	0.007	2
86	1	9	HIS	HB3	H	2.503	0.002	2
87	1	9	HIS	HD2	H	6.657	0.003	1
88	1	9	HIS	HE1	H	7.586	0.002	1
89	1	9	HIS	CB	C	35.186	0.032	1
90	1	9	HIS	CD2	C	116.659	0.000	1
91	1	9	HIS	CE1	C	136.934	0.000	1
92	1	9	HIS	N	N	129.165	0.000	1
93	1	10	ALA	H	H	7.561	0.002	1
94	1	10	ALA	HA	H	4.024	0.002	1
95	1	10	ALA	HB1	H	1.273	0.001	1
96	1	10	ALA	HB2	H	1.273	0.001	1
97	1	10	ALA	HB3	H	1.273	0.001	1
98	1	10	ALA	CA	C	53.974	0.000	1
99	1	10	ALA	CB	C	19.350	0.001	1
100	1	10	ALA	N	N	126.502	0.000	1
101	1	11	LYS	H	H	11.246	0.003	1
102	1	11	LYS	HA	H	4.339	0.004	1
103	1	11	LYS	HB2	H	1.668	0.000	2
104	1	11	LYS	HB3	H	1.585	0.000	2
105	1	11	LYS	HG2	H	1.375	0.000	2
106	1	11	LYS	HG3	H	1.375	0.000	2
107	1	11	LYS	HD2	H	2.917	0.000	2
108	1	11	LYS	HD3	H	2.917	0.000	2
109	1	11	LYS	N	N	121.421	0.000	1
110	1	12	LYS	H	H	7.938	0.001	1
111	1	12	LYS	HA	H	2.135	0.003	1
112	1	12	LYS	HB2	H	1.268	0.000	2
113	1	12	LYS	HB3	H	1.268	0.000	2
114	1	12	LYS	HG2	H	0.947	0.002	2
115	1	12	LYS	HG3	H	0.515	0.002	2
116	1	12	LYS	HD2	H	1.567	0.000	2
117	1	12	LYS	HD3	H	1.501	0.000	2
118	1	12	LYS	HE2	H	2.888	0.000	2
119	1	12	LYS	HE3	H	2.888	0.000	2
120	1	12	LYS	CA	C	58.963	0.000	1
121	1	12	LYS	CG	C	24.618	0.005	1
122	1	12	LYS	N	N	120.147	0.000	1
123	1	13	ASN	H	H	8.120	0.001	1
124	1	13	ASN	HA	H	5.292	0.002	1
125	1	13	ASN	HB2	H	2.563	0.003	2
126	1	13	ASN	HB3	H	2.314	0.004	2
127	1	13	ASN	HD21	H	7.654	0.004	2
128	1	13	ASN	HD22	H	6.849	0.004	2
129	1	13	ASN	CA	C	50.431	0.000	1
130	1	13	ASN	CB	C	39.856	0.032	1
131	1	13	ASN	N	N	112.389	0.000	1
132	1	13	ASN	ND2	N	111.941	0.030	1
133	1	14	PRO	HA	H	4.112	0.002	1
134	1	14	PRO	HB2	H	1.542	0.002	2
135	1	14	PRO	HB3	H	0.567	0.000	2
136	1	14	PRO	HG2	H	1.368	0.008	2
137	1	14	PRO	HG3	H	1.151	0.001	2
138	1	14	PRO	HD2	H	3.232	0.003	2
139	1	14	PRO	HD3	H	3.012	0.002	2
140	1	14	PRO	CA	C	61.628	0.000	1
141	1	14	PRO	CD	C	49.991	0.000	1
142	1	15	SER	H	H	9.116	0.006	1
143	1	15	SER	HA	H	4.349	0.001	1
144	1	15	SER	HB2	H	4.345	0.000	2
145	1	15	SER	HB3	H	3.981	0.004	2
146	1	15	SER	CB	C	65.661	0.004	1
147	1	16	GLU	H	H	9.102	0.002	1
148	1	16	GLU	HA	H	3.865	0.002	1
149	1	16	GLU	HB2	H	2.136	0.002	2
150	1	16	GLU	HB3	H	2.138	0.002	2
151	1	16	GLU	HG2	H	2.603	0.001	2
152	1	16	GLU	HG3	H	2.363	0.002	2
153	1	16	GLU	CA	C	60.714	0.000	1
154	1	16	GLU	CB	C	29.081	0.044	1
155	1	16	GLU	CG	C	36.413	0.010	1
156	1	17	GLY	H	H	8.734	0.001	1
157	1	17	GLY	HA2	H	3.888	0.003	2
158	1	17	GLY	HA3	H	3.770	0.002	2
159	1	17	GLY	CA	C	46.784	0.014	1
160	1	17	GLY	N	N	107.087	0.000	1
161	1	18	GLU	H	H	7.994	0.002	1
162	1	18	GLU	HA	H	4.034	0.002	1
163	1	18	GLU	HB2	H	1.670	0.000	2
164	1	18	GLU	HB3	H	1.670	0.000	2
165	1	18	GLU	CA	C	59.218	0.000	1
166	1	18	GLU	N	N	123.875	0.000	1
167	1	19	CYS	H	H	9.053	0.002	1
168	1	19	CYS	HA	H	4.744	0.001	1
169	1	19	CYS	HB2	H	2.749	0.003	2
170	1	19	CYS	HB3	H	2.916	0.006	2
171	1	19	CYS	CB	C	35.226	0.009	1
172	1	19	CYS	N	N	118.981	0.000	1
173	1	20	LYS	H	H	9.191	0.002	1
174	1	20	LYS	HA	H	3.528	0.002	1
175	1	20	LYS	HB2	H	1.988	0.002	2
176	1	20	LYS	HB3	H	1.872	0.002	2
177	1	20	LYS	HG2	H	1.431	0.001	2
178	1	20	LYS	HG3	H	1.382	0.001	2
179	1	20	LYS	HD2	H	1.774	0.000	2
180	1	20	LYS	HD3	H	1.713	0.000	2
181	1	20	LYS	HE2	H	3.025	0.002	2
182	1	20	LYS	HE3	H	2.907	0.004	2
183	1	20	LYS	CA	C	61.640	0.000	1
184	1	20	LYS	CB	C	31.735	0.000	1
185	1	20	LYS	CG	C	26.107	0.000	1
186	1	20	LYS	N	N	124.547	0.000	1
187	1	21	LYS	H	H	7.507	0.003	1
188	1	21	LYS	HA	H	3.882	0.002	1
189	1	21	LYS	HB2	H	1.888	0.000	2
190	1	21	LYS	HB3	H	1.888	0.000	2
191	1	21	LYS	HG2	H	1.418	0.000	2
192	1	21	LYS	HG3	H	1.418	0.000	2
193	1	21	LYS	HD2	H	1.734	0.000	2
194	1	21	LYS	HD3	H	1.618	0.000	2
195	1	21	LYS	HE2	H	3.045	0.000	2
196	1	21	LYS	HE3	H	2.990	0.000	2
197	1	21	LYS	CA	C	59.522	0.000	1
198	1	21	LYS	CB	C	32.597	0.000	1
199	1	21	LYS	CG	C	24.928	0.000	1
200	1	21	LYS	CD	C	28.440	0.004	1
201	1	21	LYS	N	N	118.642	0.000	1
202	1	22	ALA	H	H	8.045	0.004	1
203	1	22	ALA	HA	H	4.200	0.002	1
204	1	22	ALA	HB1	H	1.685	0.001	1
205	1	22	ALA	HB2	H	1.685	0.001	1
206	1	22	ALA	HB3	H	1.685	0.001	1
207	1	22	ALA	CA	C	55.085	0.025	1
208	1	22	ALA	CB	C	18.509	0.017	1
209	1	22	ALA	N	N	120.988	0.000	1
210	1	23	CYS	H	H	9.140	0.002	1
211	1	23	CYS	HA	H	4.391	0.002	1
212	1	23	CYS	HB2	H	3.330	0.002	2
213	1	23	CYS	HB3	H	2.773	0.003	2
214	1	23	CYS	CA	C	58.041	0.000	1
215	1	23	CYS	CB	C	39.320	0.000	1
216	1	23	CYS	N	N	116.383	0.000	1
217	1	24	ALA	H	H	8.517	0.002	1
218	1	24	ALA	HA	H	3.833	0.003	1
219	1	24	ALA	HB1	H	1.271	0.003	1
220	1	24	ALA	HB2	H	1.271	0.003	1
221	1	24	ALA	HB3	H	1.271	0.003	1
222	1	24	ALA	CA	C	54.872	0.024	1
223	1	24	ALA	CB	C	18.533	0.001	1
224	1	25	ASP	H	H	8.834	0.002	1
225	1	25	ASP	HA	H	4.156	0.002	1
226	1	25	ASP	HB2	H	2.633	0.009	2
227	1	25	ASP	HB3	H	2.617	0.020	2
228	1	25	ASP	CA	C	57.210	0.000	1
229	1	25	ASP	N	N	122.069	0.000	1
230	1	26	ALA	H	H	7.435	0.002	1
231	1	26	ALA	HA	H	4.016	0.001	1
232	1	26	ALA	HB1	H	0.725	0.002	1
233	1	26	ALA	HB2	H	0.725	0.002	1
234	1	26	ALA	HB3	H	0.725	0.002	1
235	1	26	ALA	CA	C	54.270	0.016	1
236	1	26	ALA	CB	C	18.783	0.000	1
237	1	26	ALA	N	N	119.864	0.000	1
238	1	27	PHE	H	H	7.819	0.003	1
239	1	27	PHE	HA	H	5.061	0.002	1
240	1	27	PHE	HB2	H	3.408	0.004	2
241	1	27	PHE	HB3	H	2.518	0.001	2
242	1	27	PHE	HD1	H	7.315	0.001	1
243	1	27	PHE	HD2	H	7.315	0.001	1
244	1	27	PHE	HE1	H	7.271	0.003	1
245	1	27	PHE	HE2	H	7.271	0.003	1
246	1	27	PHE	CA	C	57.885	0.000	1
247	1	27	PHE	CB	C	41.859	0.010	1
248	1	27	PHE	N	N	111.289	0.000	1
249	1	28	ALA	H	H	8.197	0.002	1
250	1	28	ALA	HA	H	4.950	0.005	1
251	1	28	ALA	HB1	H	1.407	0.001	1
252	1	28	ALA	HB2	H	1.407	0.001	1
253	1	28	ALA	HB3	H	1.407	0.001	1
254	1	28	ALA	CA	C	51.022	0.020	1
255	1	28	ALA	CB	C	20.808	0.027	1
256	1	28	ALA	N	N	122.503	0.000	1
257	1	29	ASN	H	H	9.400	0.002	1
258	1	29	ASN	HA	H	4.479	0.002	1
259	1	29	ASN	HB2	H	3.115	0.002	2
260	1	29	ASN	HB3	H	2.682	0.006	2
261	1	29	ASN	HD21	H	7.575	0.003	2
262	1	29	ASN	HD22	H	6.866	0.000	2
263	1	29	ASN	CA	C	54.509	0.000	1
264	1	29	ASN	CB	C	37.549	0.000	1
265	1	30	GLY	H	H	8.277	0.002	1
266	1	30	GLY	HA2	H	4.296	0.003	2
267	1	30	GLY	HA3	H	3.653	0.001	2
268	1	30	GLY	CA	C	44.886	0.020	1
269	1	30	GLY	N	N	103.584	0.000	1
270	1	31	ASP	H	H	7.678	0.002	1
271	1	31	ASP	HA	H	4.675	0.000	1
272	1	31	ASP	HB2	H	3.235	0.001	2
273	1	31	ASP	HB3	H	2.632	0.002	2
274	1	31	ASP	CB	C	39.868	0.000	1
275	1	31	ASP	N	N	120.076	0.000	1
276	1	32	GLN	H	H	8.811	0.002	1
277	1	32	GLN	HA	H	3.741	0.001	1
278	1	32	GLN	HB2	H	2.182	0.001	2
279	1	32	GLN	HB3	H	1.921	0.005	2
280	1	32	GLN	HG2	H	2.504	0.001	2
281	1	32	GLN	HG3	H	1.999	0.003	2
282	1	32	GLN	HE21	H	7.740	0.001	2
283	1	32	GLN	HE22	H	6.961	0.000	2
284	1	32	GLN	CA	C	58.925	0.000	1
285	1	32	GLN	CB	C	28.157	0.006	1
286	1	32	GLN	CG	C	35.220	0.015	1
287	1	32	GLN	N	N	124.851	0.000	1
288	1	33	SER	H	H	8.576	0.001	1
289	1	33	SER	HA	H	4.248	0.001	1
290	1	33	SER	HB2	H	3.964	0.011	2
291	1	33	SER	HB3	H	3.938	0.011	2
292	1	33	SER	CA	C	60.998	0.000	1
293	1	33	SER	CB	C	62.492	0.006	1
294	1	33	SER	N	N	115.827	0.000	1
295	1	34	LYS	H	H	7.145	0.003	1
296	1	34	LYS	HA	H	4.326	0.000	1
297	1	34	LYS	HB2	H	2.212	0.000	2
298	1	34	LYS	HB3	H	1.747	0.000	2
299	1	34	LYS	HG2	H	1.494	0.001	2
300	1	34	LYS	HG3	H	1.321	0.000	2
301	1	34	LYS	HD2	H	1.589	0.000	2
302	1	34	LYS	HD3	H	1.589	0.000	2
303	1	34	LYS	HE2	H	2.941	0.000	2
304	1	34	LYS	HE3	H	2.941	0.000	2
305	1	34	LYS	CB	C	31.965	0.001	1
306	1	34	LYS	CG	C	25.205	0.008	1
307	1	34	LYS	N	N	119.276	0.000	1
308	1	35	ILE	H	H	7.398	0.002	1
309	1	35	ILE	HA	H	4.677	0.003	1
310	1	35	ILE	HB	H	2.362	0.002	1
311	1	35	ILE	HG12	H	1.657	0.002	1
312	1	35	ILE	HG13	H	1.321	0.000	1
313	1	35	ILE	HG21	H	0.857	0.002	1
314	1	35	ILE	HG22	H	0.857	0.002	1
315	1	35	ILE	HG23	H	0.857	0.002	1
316	1	35	ILE	HD11	H	0.607	0.000	1
317	1	35	ILE	HD12	H	0.607	0.000	1
318	1	35	ILE	HD13	H	0.607	0.000	1
319	1	35	ILE	CB	C	34.937	0.007	1
320	1	35	ILE	CG1	C	26.110	0.004	1
321	1	35	ILE	CD1	C	9.930	0.000	1
322	1	35	ILE	N	N	118.990	0.000	1
323	1	36	ALA	H	H	8.494	0.002	1
324	1	36	ALA	HA	H	4.107	0.002	1
325	1	36	ALA	HB1	H	1.276	0.001	1
326	1	36	ALA	HB2	H	1.276	0.001	1
327	1	36	ALA	HB3	H	1.276	0.001	1
328	1	36	ALA	CA	C	53.958	0.000	1
329	1	36	ALA	CB	C	18.998	0.002	1
330	1	36	ALA	N	N	129.811	0.000	1
331	1	37	LYS	H	H	7.464	0.002	1
332	1	37	LYS	HA	H	4.315	0.001	1
333	1	37	LYS	HB2	H	1.582	0.004	2
334	1	37	LYS	HB3	H	1.287	0.009	2
335	1	37	LYS	HG2	H	1.163	0.001	2
336	1	37	LYS	HG3	H	1.058	0.003	2
337	1	37	LYS	HE2	H	2.650	0.000	2
338	1	37	LYS	HE3	H	2.650	0.000	2
339	1	37	LYS	CG	C	24.331	0.001	1
340	1	37	LYS	N	N	113.544	0.000	1
341	1	38	ALA	H	H	8.759	0.001	1
342	1	38	ALA	HA	H	5.406	0.003	1
343	1	38	ALA	HB1	H	1.262	0.002	1
344	1	38	ALA	HB2	H	1.262	0.002	1
345	1	38	ALA	HB3	H	1.262	0.002	1
346	1	38	ALA	CA	C	51.457	0.034	1
347	1	38	ALA	CB	C	23.467	0.002	1
348	1	38	ALA	N	N	126.695	0.000	1
349	1	39	GLU	H	H	8.013	0.002	1
350	1	39	GLU	HA	H	4.857	0.006	1
351	1	39	GLU	HB2	H	2.295	0.000	2
352	1	39	GLU	HB3	H	1.959	0.003	2
353	1	39	GLU	HG2	H	2.344	0.000	2
354	1	39	GLU	HG3	H	2.270	0.000	2
355	1	39	GLU	CB	C	32.257	0.000	1
356	1	39	GLU	CG	C	37.798	0.010	1
357	1	39	GLU	N	N	113.523	0.000	1
358	1	40	ASN	H	H	9.748	0.002	1
359	1	40	ASN	HA	H	5.663	0.004	1
360	1	40	ASN	HB2	H	2.993	0.005	2
361	1	40	ASN	HB3	H	2.814	0.003	2
362	1	40	ASN	HD21	H	6.185	0.002	2
363	1	40	ASN	HD22	H	8.151	0.002	2
364	1	40	ASN	CA	C	52.002	0.000	1
365	1	40	ASN	CB	C	38.736	0.034	1
366	1	40	ASN	N	N	124.944	0.000	1
367	1	41	PHE	H	H	7.639	0.002	1
368	1	41	PHE	HA	H	4.785	0.000	1
369	1	41	PHE	HB2	H	3.432	0.003	2
370	1	41	PHE	HB3	H	2.942	0.002	2
371	1	41	PHE	HD1	H	7.191	0.008	1
372	1	41	PHE	HD2	H	7.191	0.008	1
373	1	41	PHE	HE1	H	7.081	0.001	1
374	1	41	PHE	HE2	H	7.081	0.001	1
375	1	41	PHE	CB	C	39.857	0.001	1
376	1	41	PHE	CD1	C	131.861	0.031	1
377	1	41	PHE	CE2	C	130.064	0.012	1
378	1	41	PHE	N	N	123.644	0.000	1
379	1	42	LYS	H	H	7.411	0.002	1
380	1	42	LYS	HA	H	4.354	0.001	1
381	1	42	LYS	HB2	H	1.475	0.000	2
382	1	42	LYS	HB3	H	1.475	0.000	2
383	1	42	LYS	HG2	H	0.820	0.001	2
384	1	42	LYS	HG3	H	0.428	0.004	2
385	1	42	LYS	HD2	H	1.176	0.000	2
386	1	42	LYS	HD3	H	1.176	0.000	2
387	1	42	LYS	CB	C	34.903	0.000	1
388	1	42	LYS	CG	C	23.219	0.007	1
389	1	42	LYS	CD	C	29.345	0.003	1
390	1	42	LYS	N	N	118.417	0.000	1
391	1	43	ASP	H	H	8.518	0.002	1
392	1	43	ASP	HA	H	4.457	0.005	1
393	1	43	ASP	HB2	H	2.617	0.007	2
394	1	43	ASP	HB3	H	2.458	0.001	2
395	1	43	ASP	CA	C	56.007	0.000	1
396	1	43	ASP	CB	C	40.182	0.000	1
397	1	44	TYR	H	H	9.584	0.002	1
398	1	44	TYR	HA	H	4.540	0.002	1
399	1	44	TYR	HB2	H	3.457	0.003	2
400	1	44	TYR	HB3	H	3.291	0.006	2
401	1	44	TYR	HD1	H	6.958	0.000	1
402	1	44	TYR	HD2	H	6.958	0.000	1
403	1	44	TYR	HE1	H	6.805	0.000	1
404	1	44	TYR	HE2	H	6.805	0.000	1
405	1	44	TYR	CA	C	59.531	0.000	1
406	1	44	TYR	CB	C	34.988	0.000	1
407	1	44	TYR	CD1	C	133.862	0.039	1
408	1	44	TYR	CE2	C	117.525	0.000	1
409	1	44	TYR	N	N	113.350	0.000	1
410	1	45	TYR	H	H	8.251	0.003	1
411	1	45	TYR	HA	H	5.522	0.002	1
412	1	45	TYR	HB2	H	2.781	0.002	2
413	1	45	TYR	HB3	H	2.329	0.004	2
414	1	45	TYR	HD1	H	7.208	0.009	1
415	1	45	TYR	HD2	H	7.208	0.009	1
416	1	45	TYR	HE1	H	6.807	0.000	1
417	1	45	TYR	HE2	H	6.807	0.000	1
418	1	45	TYR	CB	C	44.564	0.011	1
419	1	45	TYR	CD1	C	133.617	0.000	1
420	1	45	TYR	CE2	C	117.482	0.000	1
421	1	45	TYR	N	N	114.569	0.000	1
422	1	46	CYS	H	H	9.394	0.003	1
423	1	46	CYS	HA	H	5.623	0.004	1
424	1	46	CYS	HB2	H	2.897	0.001	2
425	1	46	CYS	HB3	H	2.653	0.002	2
426	1	46	CYS	CA	C	53.417	0.000	1
427	1	47	ASN	H	H	9.777	0.002	1
428	1	47	ASN	HA	H	5.105	0.002	1
429	1	47	ASN	HB2	H	2.767	0.003	2
430	1	47	ASN	HB3	H	1.908	0.005	2
431	1	47	ASN	HD21	H	6.963	0.000	2
432	1	47	ASN	HD22	H	6.707	0.000	2
433	1	47	ASN	CB	C	39.011	0.002	1
434	1	47	ASN	N	N	121.440	0.000	1
435	1	48	CYS	H	H	8.390	0.002	1
436	1	48	CYS	HA	H	4.851	0.005	1
437	1	48	CYS	HB2	H	3.398	0.002	2
438	1	48	CYS	HB3	H	2.688	0.001	2
439	1	48	CYS	CB	C	38.739	0.006	1
440	1	48	CYS	N	N	124.002	0.000	1
441	1	49	HIS	H	H	8.598	0.002	1
442	1	49	HIS	HA	H	5.113	0.003	1
443	1	49	HIS	HB2	H	3.346	0.004	2
444	1	49	HIS	HB3	H	3.066	0.003	2
445	1	49	HIS	HD2	H	6.865	0.002	1
446	1	49	HIS	HE1	H	8.260	0.002	1
447	1	49	HIS	CB	C	27.760	0.014	1
448	1	49	HIS	CD2	C	119.822	0.000	1
449	1	49	HIS	CE1	C	135.338	0.000	1
450	1	49	HIS	N	N	122.409	0.000	1
451	1	50	ILE	H	H	9.108	0.002	1
452	1	50	ILE	HA	H	4.343	0.002	1
453	1	50	ILE	HB	H	1.587	0.002	1
454	1	50	ILE	HG12	H	1.186	0.001	1
455	1	50	ILE	HG13	H	0.580	0.004	1
456	1	50	ILE	HG21	H	0.783	0.002	1
457	1	50	ILE	HG22	H	0.783	0.002	1
458	1	50	ILE	HG23	H	0.783	0.002	1
459	1	50	ILE	HD11	H	0.252	0.003	1
460	1	50	ILE	HD12	H	0.252	0.003	1
461	1	50	ILE	HD13	H	0.252	0.003	1
462	1	50	ILE	CB	C	40.489	0.022	1
463	1	50	ILE	CG1	C	28.407	0.001	1
464	1	50	ILE	CD1	C	14.969	0.000	1
465	1	51	ILE	H	H	8.908	0.002	1
466	1	51	ILE	HA	H	4.175	0.003	1
467	1	51	ILE	HB	H	1.719	0.001	1
468	1	51	ILE	HG12	H	1.054	0.000	1
469	1	51	ILE	HG13	H	1.054	0.000	1
470	1	51	ILE	HG21	H	0.855	0.001	1
471	1	51	ILE	HG22	H	0.855	0.001	1
472	1	51	ILE	HG23	H	0.855	0.001	1
473	1	51	ILE	HD11	H	0.835	0.000	1
474	1	51	ILE	HD12	H	0.835	0.000	1
475	1	51	ILE	HD13	H	0.835	0.000	1
476	1	51	ILE	CA	C	62.140	0.000	1
477	1	51	ILE	CB	C	38.460	0.011	1
478	1	51	ILE	CD1	C	12.928	0.000	1
479	1	51	ILE	N	N	127.007	0.000	1
480	1	52	ILE	H	H	8.317	0.001	1
481	1	52	ILE	HA	H	4.212	0.004	1
482	1	52	ILE	HB	H	1.686	0.001	1
483	1	52	ILE	HG12	H	1.273	0.001	1
484	1	52	ILE	HG13	H	0.979	0.003	1
485	1	52	ILE	HG21	H	0.787	0.002	1
486	1	52	ILE	HG22	H	0.787	0.002	1
487	1	52	ILE	HG23	H	0.787	0.002	1
488	1	52	ILE	HD11	H	0.699	0.002	1
489	1	52	ILE	HD12	H	0.699	0.002	1
490	1	52	ILE	HD13	H	0.699	0.002	1
491	1	52	ILE	CA	C	60.958	0.000	1
492	1	52	ILE	CB	C	38.995	0.014	1
493	1	52	ILE	CD1	C	12.578	0.000	1
494	1	52	ILE	N	N	126.462	0.000	1
495	1	53	HIS	H	H	7.985	0.001	1
496	1	53	HIS	HA	H	4.420	0.003	1
497	1	53	HIS	HB2	H	3.177	0.004	2
498	1	53	HIS	HB3	H	3.122	0.001	2
499	1	53	HIS	HD2	H	7.249	0.003	1
500	1	53	HIS	HE1	H	8.459	0.013	1
501	1	53	HIS	CA	C	57.137	0.000	1
502	1	53	HIS	CB	C	30.428	0.029	1
503	1	53	HIS	CE1	C	135.949	0.000	1
504	1	53	HIS	N	N	124.852	0.000	1

Release date

2017-11-20

Citation

A Centipede Toxin Family Defines an Ancient Class of CSαβ Defensins
Dash, T.S., Shafee, T., Harvey, P.J., Zhang, C., Peigneur, S., Deuis, J.R., Vetter, I., Tytgat, J., Anderson, M.A., Craik, D.J., Durek, T., Undheim, E.
Structure (2019), 27, 315-326, PubMed 30554841 , DOI 10.1016/j.str.2018.10.022 , Abstract

Related entities 1. Sm2a toxin, : 1 : 4 entities Detail

Experiments performed 7 experiments Detail

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.0 mM

#	Name	Isotope labeling	Type	Concentration
2	peptide	natural abundance		1.0 mM

#	Name	Isotope labeling	Type	Concentration
2	peptide	natural abundance		1.0 mM

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.0 mM

#	Name	Isotope labeling	Type	Concentration
2	peptide	natural abundance		1.0 mM

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.0 mM

#	Name	Isotope labeling	Type	Concentration
2	peptide	natural abundance		1.0 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30372_6bl9.nef
Input source #2: Coordindates	6bl9.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:19:CYS:SG	A:46:CYS:SG	oxidized, CB 35.226 ppm	unknown, CA 53.417 ppm	2.04
A:23:CYS:SG	A:48:CYS:SG	oxidized, CA 58.041, CB 39.32 ppm	oxidized, CB 38.739 ppm	2.015

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

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50---
EETEEPIRHAKKNPSEGECKKACADAFANGDQSKIAKAENFKDYYCNCHIIIH
|||||||||||||||||||||||||||||||||||||||||||||||||||||
EETEEPIRHAKKNPSEGECKKACADAFANGDQSKIAKAENFKDYYCNCHIIIH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	53	0	0	100.0

Content subtype: combined_30372_6bl9.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	2		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	468		100.0 (chain: A, length: 53)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	674 (1)	noe	100.0 (chain: A, length: 53)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	42 (1)	hbond	52.8 (chain: A, length: 53)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	103 (103)	.	96.2 (chain: A, length: 53)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 53, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 310
  - ¹³C chemical shifts: 115
  - ¹⁵N chemical shifts: 43
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- 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: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	321	310	96.6
¹³C chemical shifts	232	115	49.6
¹⁵N chemical shifts	57	43	75.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	106	105	99.1
¹³C chemical shifts	106	35	33.0
¹⁵N chemical shifts	51	42	82.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	215	205	95.3
¹³C chemical shifts	126	80	63.5
¹⁵N chemical shifts	6	1	16.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	18	18	100.0
¹³C chemical shifts	18	14	77.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	22	91.7
¹³C chemical shifts	24	11	45.8

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 53, Sequence coverage: 100.0%
- Total number of restraints: 674
- Weight of restraints: 1.0 (674)
- Potential type of restraints: square-well-parabolic (674)
- Range of distance target values: 2.33, 3.65 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 53, Sequence coverage: 52.8%
  - Total number of restraints: 42
  - Weight of restraints: 1.0 (42)
  - Potential type of restraints: square-well-parabolic (42)
  - Range of distance target values: 1.0, 1.5 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 53, Sequence coverage: 96.2%
- Total number of restraints: 103
- Total number of restraints per polymer type: 103
- Weight of restraints: 1.0 (103)
- Potential type of restraints: square-well-parabolic (103)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords TOXIN, scorpion toxin CSab fold

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Found 1 Document (0.561 seconds)

BMRB: 30372

Related entities 1. Sm2a toxin, : 1 : 4 entities Detail

Experiments performed 7 experiments Detail

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NMR combined restraints 5 contents Detail