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BMRB: 31124

8UWF

NMR structure of the funnel-web spider toxin Hc3a

Authors

Budusan, E., Payne, C.D., Gonzalez, T.I., Clark, R.J., Rosengren, K.J., Rash, L.D., Cristofori-Armstrong, B.

Assembly

Pi-Hexatoxin-Hc1b 1

Entity

1. Pi-Hexatoxin-Hc1b 1 (polymer, Thiol state: all disulfide bound), 39 monomers, 4487.176 Da Detail

GNECIRKWLS CVDRKNDCCE GLECWKRRGN KSSVCVPIT

Formula weight

4487.176 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS4:SG	1:CYS19:SG
2	disulfide	sing	1:CYS11:SG	1:CYS24:SG
3	disulfide	sing	1:CYS18:SG	1:CYS35:SG

Source organism

Hadronyche cerberea

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 269, ¹³C: 116, ¹⁵N: 40 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err
1	1	1	GLY	HA2	H	3.849	0.004
2	1	1	GLY	HA3	H	3.849	0.004
3	1	1	GLY	CA	C	43.050	0.000
4	1	2	ASN	H	H	8.723	0.000
5	1	2	ASN	HA	H	4.739	0.003
6	1	2	ASN	HB2	H	2.806	0.006
7	1	2	ASN	HB3	H	2.701	0.000
8	1	2	ASN	CA	C	58.312	0.000
9	1	2	ASN	CB	C	38.880	0.023
10	1	2	ASN	N	N	118.783	0.000
11	1	3	GLU	H	H	8.559	0.000
12	1	3	GLU	HA	H	4.442	0.003
13	1	3	GLU	HB2	H	2.130	0.000
14	1	3	GLU	HB3	H	1.955	0.000
15	1	3	GLU	HG2	H	2.442	0.000
16	1	3	GLU	HG3	H	2.442	0.000
17	1	3	GLU	CA	C	55.308	0.000
18	1	3	GLU	CB	C	28.720	0.000
19	1	3	GLU	CG	C	33.083	0.000
20	1	3	GLU	N	N	121.681	0.000
21	1	4	CYS	H	H	8.234	0.000
22	1	4	CYS	HA	H	4.774	0.000
23	1	4	CYS	HB2	H	2.967	0.000
24	1	4	CYS	HB3	H	3.162	0.004
25	1	4	CYS	CA	C	54.668	0.000
26	1	4	CYS	CB	C	42.340	0.000
27	1	4	CYS	N	N	119.437	0.000
28	1	5	ILE	H	H	8.930	0.000
29	1	5	ILE	HA	H	3.941	0.001
30	1	5	ILE	HB	H	1.717	0.001
31	1	5	ILE	HG12	H	0.960	0.003
32	1	5	ILE	HG13	H	1.514	0.003
33	1	5	ILE	HG21	H	0.984	0.000
34	1	5	ILE	HG22	H	0.984	0.000
35	1	5	ILE	HG23	H	0.984	0.000
36	1	5	ILE	HD11	H	0.879	0.000
37	1	5	ILE	HD12	H	0.879	0.000
38	1	5	ILE	HD13	H	0.879	0.000
39	1	5	ILE	CA	C	62.033	0.000
40	1	5	ILE	CB	C	38.748	0.000
41	1	5	ILE	CG1	C	27.097	0.003
42	1	5	ILE	CG2	C	20.408	0.000
43	1	5	ILE	CD1	C	13.885	0.000
44	1	5	ILE	N	N	122.727	0.000
45	1	6	ARG	H	H	7.553	0.006
46	1	6	ARG	HA	H	3.876	0.002
47	1	6	ARG	HB2	H	1.683	0.004
48	1	6	ARG	HB3	H	1.957	0.004
49	1	6	ARG	HG2	H	1.793	0.000
50	1	6	ARG	HG3	H	1.793	0.000
51	1	6	ARG	HD2	H	3.200	0.000
52	1	6	ARG	HD3	H	3.200	0.000
53	1	6	ARG	HE	H	7.206	0.000
54	1	6	ARG	CA	C	55.958	0.000
55	1	6	ARG	CB	C	31.704	0.000
56	1	6	ARG	CG	C	29.924	0.000
57	1	6	ARG	CD	C	43.487	0.000
58	1	6	ARG	N	N	125.909	0.000
59	1	6	ARG	NE	N	117.340	0.000
60	1	7	LYS	H	H	7.546	0.002
61	1	7	LYS	HA	H	3.292	0.000
62	1	7	LYS	HB2	H	1.250	0.000
63	1	7	LYS	HB3	H	1.142	0.000
64	1	7	LYS	HG2	H	0.173	0.000
65	1	7	LYS	HG3	H	0.598	0.001
66	1	7	LYS	HD2	H	1.191	0.000
67	1	7	LYS	HD3	H	1.259	0.000
68	1	7	LYS	HE2	H	2.573	0.000
69	1	7	LYS	HE3	H	2.510	0.000
70	1	7	LYS	CA	C	58.493	0.000
71	1	7	LYS	CB	C	32.467	0.010
72	1	7	LYS	CG	C	23.044	0.000
73	1	7	LYS	CD	C	29.381	0.000
74	1	7	LYS	CE	C	40.902	0.000
75	1	7	LYS	N	N	116.425	0.000
76	1	8	TRP	H	H	9.337	0.000
77	1	8	TRP	HA	H	4.329	0.000
78	1	8	TRP	HB2	H	3.745	0.002
79	1	8	TRP	HB3	H	3.501	0.008
80	1	8	TRP	HD1	H	7.112	0.004
81	1	8	TRP	HE1	H	10.264	0.000
82	1	8	TRP	HE3	H	7.547	0.002
83	1	8	TRP	HZ2	H	7.512	0.002
84	1	8	TRP	HZ3	H	7.121	0.007
85	1	8	TRP	HH2	H	7.251	0.003
86	1	8	TRP	CA	C	57.809	0.000
87	1	8	TRP	CB	C	27.555	0.000
88	1	8	TRP	N	N	115.179	0.000
89	1	8	TRP	NE1	N	127.647	0.000
90	1	9	LEU	H	H	7.739	0.002
91	1	9	LEU	HA	H	4.677	0.000
92	1	9	LEU	HB2	H	1.991	0.000
93	1	9	LEU	HB3	H	1.475	0.000
94	1	9	LEU	HG	H	1.554	0.000
95	1	9	LEU	HD11	H	0.920	0.001
96	1	9	LEU	HD12	H	0.920	0.001
97	1	9	LEU	HD13	H	0.920	0.001
98	1	9	LEU	HD21	H	0.888	0.005
99	1	9	LEU	HD22	H	0.888	0.005
100	1	9	LEU	HD23	H	0.888	0.005
101	1	9	LEU	CA	C	53.972	0.000
102	1	9	LEU	CB	C	42.017	0.000
103	1	9	LEU	CG	C	27.185	0.000
104	1	9	LEU	CD1	C	22.408	0.000
105	1	9	LEU	N	N	120.679	0.000
106	1	10	SER	H	H	8.081	0.006
107	1	10	SER	HA	H	4.733	0.004
108	1	10	SER	HB2	H	4.004	0.000
109	1	10	SER	HB3	H	3.814	0.005
110	1	10	SER	CA	C	58.314	0.000
111	1	10	SER	CB	C	63.763	0.000
112	1	10	SER	N	N	110.764	0.000
113	1	11	CYS	H	H	8.258	0.000
114	1	11	CYS	HA	H	4.921	0.003
115	1	11	CYS	HB2	H	3.421	0.000
116	1	11	CYS	HB3	H	3.218	0.002
117	1	11	CYS	CA	C	54.910	0.000
118	1	11	CYS	CB	C	44.935	0.040
119	1	11	CYS	N	N	120.129	0.000
120	1	12	VAL	H	H	7.808	0.008
121	1	12	VAL	HA	H	3.738	0.003
122	1	12	VAL	HB	H	1.889	0.000
123	1	12	VAL	HG11	H	1.131	0.000
124	1	12	VAL	HG12	H	1.131	0.000
125	1	12	VAL	HG13	H	1.131	0.000
126	1	12	VAL	HG21	H	0.935	0.006
127	1	12	VAL	HG22	H	0.935	0.006
128	1	12	VAL	HG23	H	0.935	0.006
129	1	12	VAL	CA	C	64.608	0.000
130	1	12	VAL	CB	C	32.248	0.000
131	1	12	VAL	CG1	C	22.135	0.000
132	1	12	VAL	CG2	C	20.499	0.000
133	1	13	ASP	H	H	8.771	0.000
134	1	13	ASP	HA	H	4.462	0.009
135	1	13	ASP	HB2	H	2.964	0.004
136	1	13	ASP	HB3	H	2.880	0.000
137	1	13	ASP	CA	C	55.364	0.000
138	1	13	ASP	CB	C	39.354	0.000
139	1	14	ARG	H	H	7.936	0.000
140	1	14	ARG	HA	H	4.474	0.000
141	1	14	ARG	HB2	H	1.594	0.003
142	1	14	ARG	HB3	H	1.521	0.005
143	1	14	ARG	HG2	H	2.068	0.000
144	1	14	ARG	HG3	H	2.068	0.000
145	1	14	ARG	HD2	H	3.209	0.004
146	1	14	ARG	HD3	H	3.134	0.003
147	1	14	ARG	HE	H	7.353	0.000
148	1	14	ARG	CA	C	55.308	0.000
149	1	14	ARG	CB	C	31.811	0.000
150	1	14	ARG	CG	C	31.645	0.000
151	1	14	ARG	CD	C	43.553	0.000
152	1	14	ARG	NE	N	117.253	0.000
153	1	15	LYS	H	H	7.971	0.000
154	1	15	LYS	HA	H	4.354	0.000
155	1	15	LYS	HB2	H	1.826	0.008
156	1	15	LYS	HB3	H	1.764	0.002
157	1	15	LYS	HG2	H	1.444	0.003
158	1	15	LYS	HG3	H	1.356	0.000
159	1	15	LYS	HD2	H	1.650	0.002
160	1	15	LYS	HD3	H	1.650	0.002
161	1	15	LYS	HE2	H	2.988	0.007
162	1	15	LYS	HE3	H	2.988	0.007
163	1	15	LYS	CA	C	58.657	0.000
164	1	15	LYS	CB	C	32.577	0.000
165	1	15	LYS	CG	C	24.372	0.000
166	1	15	LYS	CD	C	29.169	0.000
167	1	15	LYS	CE	C	41.720	0.000
168	1	15	LYS	N	N	118.342	0.000
169	1	16	ASN	H	H	8.495	0.000
170	1	16	ASN	HA	H	4.976	0.010
171	1	16	ASN	HB2	H	3.000	0.000
172	1	16	ASN	HB3	H	2.684	0.000
173	1	16	ASN	HD21	H	7.578	0.002
174	1	16	ASN	HD22	H	6.901	0.000
175	1	16	ASN	CA	C	52.797	0.000
176	1	16	ASN	CB	C	38.561	0.000
177	1	16	ASN	N	N	115.945	0.000
178	1	16	ASN	ND2	N	112.775	0.033
179	1	17	ASP	H	H	7.852	0.000
180	1	17	ASP	HA	H	4.950	0.009
181	1	17	ASP	HB2	H	3.133	0.004
182	1	17	ASP	HB3	H	2.732	0.004
183	1	17	ASP	CA	C	53.161	0.000
184	1	17	ASP	CB	C	39.662	0.000
185	1	18	CYS	H	H	8.823	0.000
186	1	18	CYS	HA	H	4.988	0.005
187	1	18	CYS	HB2	H	2.738	0.007
188	1	18	CYS	HB3	H	2.960	0.005
189	1	18	CYS	CA	C	56.060	0.000
190	1	18	CYS	CB	C	41.728	0.014
191	1	18	CYS	N	N	119.240	0.000
192	1	19	CYS	H	H	9.098	0.002
193	1	19	CYS	HA	H	4.446	0.004
194	1	19	CYS	HB2	H	2.487	0.001
195	1	19	CYS	HB3	H	3.390	0.002
196	1	19	CYS	CA	C	54.529	0.000
197	1	19	CYS	CB	C	40.775	0.000
198	1	19	CYS	N	N	120.817	0.000
199	1	20	GLU	H	H	8.208	0.000
200	1	20	GLU	HA	H	4.091	0.000
201	1	20	GLU	HB2	H	2.073	0.000
202	1	20	GLU	HB3	H	1.967	0.000
203	1	20	GLU	HG2	H	2.488	0.000
204	1	20	GLU	HG3	H	2.488	0.000
205	1	20	GLU	CA	C	57.495	0.000
206	1	20	GLU	CB	C	27.811	0.000
207	1	20	GLU	CG	C	32.488	0.000
208	1	20	GLU	N	N	118.216	0.000
209	1	21	GLY	H	H	8.949	0.005
210	1	21	GLY	HA2	H	3.621	0.000
211	1	21	GLY	HA3	H	4.204	0.000
212	1	21	GLY	CA	C	44.533	0.000
213	1	21	GLY	N	N	112.638	0.000
214	1	22	LEU	H	H	7.818	0.003
215	1	22	LEU	HA	H	5.168	0.006
216	1	22	LEU	HB2	H	2.089	0.000
217	1	22	LEU	HB3	H	0.928	0.006
218	1	22	LEU	HG	H	1.238	0.005
219	1	22	LEU	HD11	H	0.659	0.000
220	1	22	LEU	HD12	H	0.659	0.000
221	1	22	LEU	HD13	H	0.659	0.000
222	1	22	LEU	HD21	H	0.392	0.000
223	1	22	LEU	HD22	H	0.392	0.000
224	1	22	LEU	HD23	H	0.392	0.000
225	1	22	LEU	CA	C	52.451	0.000
226	1	22	LEU	CB	C	44.607	0.000
227	1	22	LEU	CG	C	26.291	0.000
228	1	22	LEU	CD1	C	26.363	0.000
229	1	22	LEU	CD2	C	22.476	0.000
230	1	22	LEU	N	N	120.025	0.000
231	1	23	GLU	H	H	9.312	0.000
232	1	23	GLU	HA	H	4.733	0.000
233	1	23	GLU	HB2	H	1.914	0.000
234	1	23	GLU	HB3	H	1.838	0.007
235	1	23	GLU	HG2	H	2.241	0.001
236	1	23	GLU	HG3	H	2.172	0.000
237	1	23	GLU	CA	C	52.950	0.000
238	1	23	GLU	CB	C	31.402	0.000
239	1	23	GLU	CG	C	31.652	0.000
240	1	23	GLU	N	N	116.804	0.000
241	1	24	CYS	H	H	9.026	0.000
242	1	24	CYS	HA	H	4.829	0.003
243	1	24	CYS	HB2	H	3.081	0.002
244	1	24	CYS	HB3	H	3.246	0.000
245	1	24	CYS	CA	C	55.503	0.000
246	1	24	CYS	CB	C	39.846	0.020
247	1	24	CYS	N	N	123.207	0.000
248	1	25	TRP	H	H	9.392	0.002
249	1	25	TRP	HA	H	4.962	0.000
250	1	25	TRP	HB2	H	3.088	0.006
251	1	25	TRP	HB3	H	3.375	0.000
252	1	25	TRP	HD1	H	7.171	0.009
253	1	25	TRP	HE1	H	10.106	0.000
254	1	25	TRP	HE3	H	7.573	0.006
255	1	25	TRP	HZ2	H	7.507	0.001
256	1	25	TRP	HZ3	H	7.253	0.002
257	1	25	TRP	HH2	H	7.161	0.010
258	1	25	TRP	CA	C	56.453	0.000
259	1	25	TRP	CB	C	33.308	0.000
260	1	25	TRP	N	N	103.088	0.000
261	1	25	TRP	NE1	N	129.260	0.000
262	1	26	LYS	H	H	7.759	0.008
263	1	26	LYS	HA	H	4.447	0.004
264	1	26	LYS	HB2	H	1.435	0.001
265	1	26	LYS	HB3	H	1.595	0.005
266	1	26	LYS	HG2	H	1.084	0.000
267	1	26	LYS	HG3	H	1.084	0.000
268	1	26	LYS	HD2	H	1.476	0.005
269	1	26	LYS	HD3	H	1.476	0.005
270	1	26	LYS	HE2	H	2.817	0.000
271	1	26	LYS	HE3	H	2.817	0.000
272	1	26	LYS	HZ1	H	7.364	0.008
273	1	26	LYS	HZ2	H	7.364	0.008
274	1	26	LYS	HZ3	H	7.364	0.008
275	1	26	LYS	CB	C	33.049	0.008
276	1	26	LYS	CG	C	24.067	0.000
277	1	26	LYS	CD	C	35.306	6.393
278	1	26	LYS	N	N	126.606	0.000
279	1	27	ARG	H	H	8.173	0.002
280	1	27	ARG	HA	H	4.086	0.000
281	1	27	ARG	HB2	H	1.603	0.000
282	1	27	ARG	HB3	H	1.708	0.000
283	1	27	ARG	HG2	H	1.537	0.000
284	1	27	ARG	HG3	H	1.595	0.000
285	1	27	ARG	HD2	H	3.095	0.000
286	1	27	ARG	HD3	H	3.095	0.000
287	1	27	ARG	HE	H	7.101	0.000
288	1	27	ARG	CA	C	55.381	0.000
289	1	27	ARG	CB	C	31.818	0.020
290	1	27	ARG	CG	C	26.817	0.016
291	1	27	ARG	CD	C	43.628	0.000
292	1	27	ARG	N	N	125.037	0.000
293	1	27	ARG	NE	N	116.229	0.000
294	1	28	ARG	H	H	8.388	0.004
295	1	28	ARG	HA	H	4.087	0.000
296	1	28	ARG	HB2	H	1.790	0.002
297	1	28	ARG	HB3	H	1.681	0.001
298	1	28	ARG	HG2	H	1.597	0.004
299	1	28	ARG	HG3	H	1.597	0.004
300	1	28	ARG	HD2	H	3.201	0.003
301	1	28	ARG	HD3	H	3.201	0.003
302	1	28	ARG	HE	H	7.174	0.009
303	1	28	ARG	CA	C	57.464	0.000
304	1	28	ARG	CB	C	28.424	0.000
305	1	28	ARG	CG	C	27.075	0.000
306	1	28	ARG	CD	C	43.205	0.000
307	1	28	ARG	N	N	122.531	0.000
308	1	28	ARG	NE	N	116.512	0.000
309	1	29	GLY	H	H	8.715	0.000
310	1	29	GLY	HA2	H	3.721	0.008
311	1	29	GLY	HA3	H	4.137	0.000
312	1	29	GLY	CA	C	45.237	0.020
313	1	29	GLY	N	N	112.115	0.000
314	1	30	ASN	H	H	8.137	0.000
315	1	30	ASN	HA	H	4.743	0.003
316	1	30	ASN	HB2	H	2.873	0.000
317	1	30	ASN	HB3	H	2.797	0.003
318	1	30	ASN	HD21	H	6.957	0.002
319	1	30	ASN	HD22	H	7.505	0.000
320	1	30	ASN	CA	C	52.943	0.000
321	1	30	ASN	CB	C	39.516	0.000
322	1	30	ASN	N	N	118.696	0.000
323	1	30	ASN	ND2	N	112.284	0.022
324	1	31	LYS	H	H	8.378	0.000
325	1	31	LYS	HA	H	4.250	0.000
326	1	31	LYS	HB2	H	1.876	0.000
327	1	31	LYS	HB3	H	1.761	0.002
328	1	31	LYS	HG2	H	1.450	0.003
329	1	31	LYS	HG3	H	1.385	0.000
330	1	31	LYS	HD2	H	1.648	0.002
331	1	31	LYS	HD3	H	1.648	0.002
332	1	31	LYS	HE2	H	2.957	0.000
333	1	31	LYS	HE3	H	2.957	0.000
334	1	31	LYS	CA	C	56.924	0.000
335	1	31	LYS	CB	C	32.748	0.000
336	1	31	LYS	CG	C	24.965	0.000
337	1	31	LYS	CD	C	28.870	0.000
338	1	31	LYS	CE	C	41.789	0.000
339	1	31	LYS	N	N	120.134	0.000
340	1	32	SER	H	H	8.059	0.000
341	1	32	SER	HA	H	4.501	0.002
342	1	32	SER	HB2	H	3.833	0.002
343	1	32	SER	HB3	H	3.833	0.002
344	1	32	SER	CA	C	57.730	0.000
345	1	32	SER	CB	C	64.165	0.000
346	1	32	SER	N	N	114.425	0.000
347	1	33	SER	H	H	7.816	0.011
348	1	33	SER	HA	H	4.925	0.005
349	1	33	SER	HB2	H	3.504	0.009
350	1	33	SER	HB3	H	3.504	0.009
351	1	33	SER	CA	C	58.727	0.000
352	1	33	SER	CB	C	61.964	0.000
353	1	34	VAL	H	H	8.674	0.002
354	1	34	VAL	HA	H	5.082	0.000
355	1	34	VAL	HB	H	1.830	0.008
356	1	34	VAL	HG11	H	0.818	0.004
357	1	34	VAL	HG12	H	0.818	0.004
358	1	34	VAL	HG13	H	0.818	0.004
359	1	34	VAL	HG21	H	0.956	0.002
360	1	34	VAL	HG22	H	0.956	0.002
361	1	34	VAL	HG23	H	0.956	0.002
362	1	34	VAL	CA	C	59.087	0.000
363	1	34	VAL	CB	C	37.219	0.000
364	1	34	VAL	CG1	C	18.317	0.000
365	1	34	VAL	CG2	C	21.703	0.000
366	1	34	VAL	N	N	118.674	0.000
367	1	35	CYS	H	H	8.117	0.005
368	1	35	CYS	HA	H	5.145	0.000
369	1	35	CYS	HB2	H	2.906	0.004
370	1	35	CYS	HB3	H	2.592	0.000
371	1	35	CYS	CA	C	54.646	0.000
372	1	35	CYS	CB	C	39.811	0.000
373	1	35	CYS	N	N	119.851	0.000
374	1	36	VAL	H	H	9.568	0.000
375	1	36	VAL	HA	H	4.565	0.003
376	1	36	VAL	HB	H	2.205	0.004
377	1	36	VAL	HG11	H	1.063	0.001
378	1	36	VAL	HG12	H	1.063	0.001
379	1	36	VAL	HG13	H	1.063	0.001
380	1	36	VAL	HG21	H	0.869	0.003
381	1	36	VAL	HG22	H	0.869	0.003
382	1	36	VAL	HG23	H	0.869	0.003
383	1	36	VAL	CA	C	57.897	0.000
384	1	36	VAL	CB	C	33.042	0.000
385	1	36	VAL	CG1	C	22.113	0.000
386	1	36	VAL	CG2	C	19.772	0.000
387	1	36	VAL	N	N	121.174	0.000
388	1	37	PRO	HA	H	4.499	0.000
389	1	37	PRO	HB2	H	2.207	0.000
390	1	37	PRO	HB3	H	1.816	0.001
391	1	37	PRO	HG2	H	2.069	0.001
392	1	37	PRO	HG3	H	1.552	0.001
393	1	37	PRO	HD2	H	3.492	0.004
394	1	37	PRO	HD3	H	2.772	0.000
395	1	37	PRO	CA	C	63.324	0.000
396	1	37	PRO	CB	C	31.909	0.000
397	1	37	PRO	CG	C	27.676	0.002
398	1	37	PRO	CD	C	50.587	0.020
399	1	38	ILE	H	H	7.778	0.001
400	1	38	ILE	HA	H	3.868	0.004
401	1	38	ILE	HB	H	1.603	0.003
402	1	38	ILE	HG12	H	1.289	0.001
403	1	38	ILE	HG13	H	0.870	0.003
404	1	38	ILE	HG21	H	0.806	0.005
405	1	38	ILE	HG22	H	0.806	0.005
406	1	38	ILE	HG23	H	0.806	0.005
407	1	38	ILE	HD11	H	0.726	0.000
408	1	38	ILE	HD12	H	0.726	0.000
409	1	38	ILE	HD13	H	0.726	0.000
410	1	38	ILE	CA	C	62.516	0.000
411	1	38	ILE	CB	C	38.895	0.000
412	1	38	ILE	CG1	C	28.204	0.000
413	1	38	ILE	CG2	C	17.181	0.000
414	1	38	ILE	CD1	C	13.589	0.000
415	1	38	ILE	N	N	122.182	0.000
416	1	39	THR	H	H	7.747	0.003
417	1	39	THR	HA	H	4.292	0.006
418	1	39	THR	HB	H	4.245	0.000
419	1	39	THR	HG21	H	1.123	0.000
420	1	39	THR	HG22	H	1.123	0.000
421	1	39	THR	HG23	H	1.123	0.000
422	1	39	THR	CA	C	61.102	0.000
423	1	39	THR	CB	C	70.240	0.000
424	1	39	THR	CG2	C	21.453	0.000
425	1	39	THR	N	N	119.781	0.000

Release date

2024-03-04

Citation

The funnel-web spider venom derived single knot peptide Hc3a modulates acid-sensing ion channel 1a desensitisation
Budusan, E., Payne, C.D., Gonzalez, T.I., Obergrussberger, A., Becker, N., Clark, R.J., Rosengren, K.J., Rash, L.D., Cristofori-Armstrong, B.

Related entities 1. Pi-Hexatoxin-Hc1b 1, : 1 : 14 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-1H TOCSY

Instrument

Bruker AVANCE - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 4 mg/mL Hc3a, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hc3a	natural abundance		4 (±0.1) mg/mL

2 2D 1H-1H NOESY

Instrument

Bruker AVANCE - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 4 mg/mL Hc3a, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hc3a	natural abundance		4 (±0.1) mg/mL

3 2D 1H-13C HSQC

Instrument

Bruker AVANCE - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 4 mg/mL Hc3a, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hc3a	natural abundance		4 (±0.1) mg/mL

4 2D 1H-15N HSQC

Instrument

Bruker AVANCE - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 4 mg/mL Hc3a, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hc3a	natural abundance		4 (±0.1) mg/mL

5 2D 1H-1H TOCSY

Instrument

Bruker AVANCE - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 3.5, Details 4 mg/mL Hc3a, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hc3a	natural abundance		4 (±0.1) mg/mL

6 2D 1H-1H TOCSY

Instrument

Bruker AVANCE - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 3.5, Details 4 mg/mL Hc3a, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hc3a	natural abundance		4 (±0.1) mg/mL

7 2D 1H-1H TOCSY

Instrument

Bruker AVANCE - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 3.5, Details 4 mg/mL Hc3a, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hc3a	natural abundance		4 (±0.1) mg/mL

8 2D 1H-1H TOCSY

Instrument

Bruker AVANCE - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 3.5, Details 4 mg/mL Hc3a, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hc3a	natural abundance		4 (±0.1) mg/mL

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr31124_3.str
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)
1:4:CYS:SG	1:19:CYS:SG	oxidized, CA 54.668, CB 42.34 ppm	oxidized, CA 54.529, CB 40.775 ppm	n/a
1:11:CYS:SG	1:24:CYS:SG	oxidized, CA 54.91, CB 44.935 ppm	oxidized, CA 55.503, CB 39.846 ppm	n/a
1:18:CYS:SG	1:35:CYS:SG	oxidized, CA 56.06, CB 41.728 ppm	oxidized, CA 54.646, CB 39.811 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr31124_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	425		100.0 (chain: 1, length: 39)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 39, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 269
  - ¹³C chemical shifts: 116
  - ¹⁵N chemical shifts: 40
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
26	LYS	HZ1	7.364
26	LYS	HZ2	7.364
26	LYS	HZ3	7.364

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	239	236	98.7
¹³C chemical shifts	168	116	69.0
¹⁵N chemical shifts	47	40	85.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	80	79	98.8
¹³C chemical shifts	78	38	48.7
¹⁵N chemical shifts	38	32	84.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	159	157	98.7
¹³C chemical shifts	90	78	86.7
¹⁵N chemical shifts	9	8	88.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	15	15	100.0
¹³C chemical shifts	15	14	93.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	12	100.0
¹³C chemical shifts	10	0	0.0
¹⁵N chemical shifts	2	2	100.0

Keywords Acid-sensing ion channel, Inhibitor cystine knot, TOXIN

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Found 1 Document (0.855 seconds)

BMRB: 31124

Related entities 1. Pi-Hexatoxin-Hc1b 1, : 1 : 14 entities Detail

Experiments performed 8 experiments Detail

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Chemical shift validation 3 contents Detail