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BMRB: 34771

8BO0

Solution structure of Lqq4 toxin from Leiurus quinquestriatus quinquestriatus

Authors

Mineev, K.S., Motov, V.V., Vassilevski, A.A., Chernykh, M.A., Kuzmenkov, A.I.

Assembly

Alpha-toxin Lqq4

Entity

1. Alpha-toxin Lqq4 (polymer, Thiol state: all disulfide bound), 65 monomers, 7202.154 Da Detail

GVRDAYIADD KNCVYTCGSN SYCNTECTKN GAESGYCQWL GKYGNACWCI KLPDKVPIRI PGKCR

Formula weight

7202.154 Da

Entity Connection

disulfide 6 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS13:SG	1:CYS64:SG
2	disulfide	sing	1:CYS17:SG	1:CYS23:SG
3	disulfide	sing	1:CYS17:SG	1:CYS37:SG
4	disulfide	sing	1:CYS17:SG	1:CYS47:SG
5	disulfide	sing	1:CYS23:SG	1:CYS47:SG
6	disulfide	sing	1:CYS27:SG	1:CYS49:SG

Source organism

Leiurus quinquestriatus quinquestriatus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 431, ¹³C: 263, ¹⁵N: 69 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	GLY	HA2	H	3.910	0.020	2
2	1	1	GLY	HA3	H	3.910	0.020	2
3	1	1	GLY	C	C	169.766	0.400	1
4	1	1	GLY	CA	C	43.342	0.400	1
5	1	2	VAL	H	H	8.424	0.020	1
6	1	2	VAL	HA	H	4.955	0.020	1
7	1	2	VAL	HB	H	1.333	0.020	1
8	1	2	VAL	HG11	H	0.719	0.020	2
9	1	2	VAL	HG12	H	0.719	0.020	2
10	1	2	VAL	HG13	H	0.719	0.020	2
11	1	2	VAL	HG21	H	0.692	0.020	2
12	1	2	VAL	HG22	H	0.692	0.020	2
13	1	2	VAL	HG23	H	0.692	0.020	2
14	1	2	VAL	C	C	174.908	0.400	1
15	1	2	VAL	CA	C	58.932	0.400	1
16	1	2	VAL	CB	C	35.665	0.400	1
17	1	2	VAL	CG1	C	21.520	0.400	2
18	1	2	VAL	CG2	C	17.662	0.400	2
19	1	2	VAL	N	N	113.100	0.400	1
20	1	3	ARG	H	H	8.603	0.020	1
21	1	3	ARG	HA	H	4.649	0.020	1
22	1	3	ARG	HB2	H	1.694	0.020	2
23	1	3	ARG	HB3	H	1.933	0.020	2
24	1	3	ARG	HG2	H	1.429	0.020	2
25	1	3	ARG	HG3	H	1.291	0.020	2
26	1	3	ARG	HD2	H	3.090	0.020	2
27	1	3	ARG	HD3	H	2.990	0.020	2
28	1	3	ARG	HE	H	7.655	0.020	1
29	1	3	ARG	HH11	H	6.500	0.020	2
30	1	3	ARG	HH12	H	6.500	0.020	2
31	1	3	ARG	HH21	H	6.500	0.020	2
32	1	3	ARG	HH22	H	6.500	0.020	2
33	1	3	ARG	C	C	172.866	0.400	1
34	1	3	ARG	CA	C	54.750	0.400	1
35	1	3	ARG	CB	C	32.371	0.400	1
36	1	3	ARG	CG	C	25.504	0.400	1
37	1	3	ARG	CD	C	44.038	0.400	1
38	1	3	ARG	CZ	C	172.837	0.400	1
39	1	3	ARG	N	N	117.516	0.400	1
40	1	3	ARG	NE	N	86.391	0.400	1
41	1	3	ARG	NH1	N	72.571	0.400	1
42	1	3	ARG	NH2	N	72.571	0.400	1
43	1	4	ASP	H	H	8.270	0.020	1
44	1	4	ASP	HA	H	5.154	0.020	1
45	1	4	ASP	HB2	H	2.593	0.020	2
46	1	4	ASP	HB3	H	2.643	0.020	2
47	1	4	ASP	C	C	174.966	0.400	1
48	1	4	ASP	CA	C	52.235	0.400	1
49	1	4	ASP	CB	C	39.698	0.400	1
50	1	4	ASP	N	N	123.998	0.400	1
51	1	5	ALA	H	H	7.647	0.020	1
52	1	5	ALA	HA	H	3.437	0.020	1
53	1	5	ALA	HB1	H	1.018	0.020	1
54	1	5	ALA	HB2	H	1.018	0.020	1
55	1	5	ALA	HB3	H	1.018	0.020	1
56	1	5	ALA	C	C	175.646	0.400	1
57	1	5	ALA	CA	C	51.591	0.400	1
58	1	5	ALA	CB	C	23.299	0.400	1
59	1	5	ALA	N	N	124.310	0.400	1
60	1	6	TYR	H	H	8.026	0.020	1
61	1	6	TYR	HA	H	5.220	0.020	1
62	1	6	TYR	HB2	H	3.094	0.020	2
63	1	6	TYR	HB3	H	2.914	0.020	2
64	1	6	TYR	HD1	H	7.544	0.020	1
65	1	6	TYR	HD2	H	7.544	0.020	1
66	1	6	TYR	HE1	H	7.002	0.020	1
67	1	6	TYR	HE2	H	7.002	0.020	1
68	1	6	TYR	C	C	175.168	0.400	1
69	1	6	TYR	CA	C	57.852	0.400	1
70	1	6	TYR	CB	C	38.088	0.400	1
71	1	6	TYR	CD1	C	134.081	0.400	3
72	1	6	TYR	CE1	C	118.927	0.400	3
73	1	6	TYR	N	N	118.034	0.400	1
74	1	7	ILE	H	H	6.388	0.020	1
75	1	7	ILE	HA	H	4.059	0.020	1
76	1	7	ILE	HB	H	1.667	0.020	1
77	1	7	ILE	HG12	H	1.525	0.020	2
78	1	7	ILE	HG13	H	0.899	0.020	2
79	1	7	ILE	HG21	H	0.375	0.020	1
80	1	7	ILE	HG22	H	0.375	0.020	1
81	1	7	ILE	HG23	H	0.375	0.020	1
82	1	7	ILE	HD11	H	0.482	0.020	1
83	1	7	ILE	HD12	H	0.482	0.020	1
84	1	7	ILE	HD13	H	0.482	0.020	1
85	1	7	ILE	C	C	171.914	0.400	1
86	1	7	ILE	CA	C	61.064	0.400	1
87	1	7	ILE	CB	C	38.958	0.400	1
88	1	7	ILE	CG1	C	28.158	0.400	1
89	1	7	ILE	CG2	C	14.614	0.400	1
90	1	7	ILE	CD1	C	13.933	0.400	1
91	1	7	ILE	N	N	122.231	0.400	1
92	1	8	ALA	H	H	7.966	0.020	1
93	1	8	ALA	HA	H	5.178	0.020	1
94	1	8	ALA	HB1	H	0.906	0.020	1
95	1	8	ALA	HB2	H	0.906	0.020	1
96	1	8	ALA	HB3	H	0.906	0.020	1
97	1	8	ALA	C	C	175.994	0.400	1
98	1	8	ALA	CA	C	49.520	0.400	1
99	1	8	ALA	CB	C	21.994	0.400	1
100	1	8	ALA	N	N	126.243	0.400	1
101	1	9	ASP	H	H	8.200	0.020	1
102	1	9	ASP	HA	H	4.772	0.020	1
103	1	9	ASP	HB2	H	2.492	0.020	2
104	1	9	ASP	HB3	H	3.196	0.020	2
105	1	9	ASP	C	C	176.878	0.400	1
106	1	9	ASP	CA	C	51.990	0.400	1
107	1	9	ASP	CB	C	41.239	0.400	1
108	1	9	ASP	N	N	117.971	0.400	1
109	1	10	ASP	H	H	8.326	0.020	1
110	1	10	ASP	HA	H	4.357	0.020	1
111	1	10	ASP	HB2	H	2.806	0.020	2
112	1	10	ASP	HB3	H	2.720	0.020	2
113	1	10	ASP	C	C	176.414	0.400	1
114	1	10	ASP	CA	C	55.492	0.400	1
115	1	10	ASP	CB	C	39.642	0.400	1
116	1	10	ASP	N	N	114.802	0.400	1
117	1	11	LYS	H	H	8.298	0.020	1
118	1	11	LYS	HA	H	4.388	0.020	1
119	1	11	LYS	HB2	H	1.859	0.020	2
120	1	11	LYS	HB3	H	2.054	0.020	2
121	1	11	LYS	HG2	H	1.394	0.020	2
122	1	11	LYS	HG3	H	1.303	0.020	2
123	1	11	LYS	HD2	H	1.650	0.020	2
124	1	11	LYS	HD3	H	1.650	0.020	2
125	1	11	LYS	HE2	H	2.969	0.020	2
126	1	11	LYS	HE3	H	2.969	0.020	2
127	1	11	LYS	C	C	175.400	0.400	1
128	1	11	LYS	CA	C	55.411	0.400	1
129	1	11	LYS	CB	C	32.247	0.400	1
130	1	11	LYS	CG	C	24.803	0.400	1
131	1	11	LYS	CD	C	28.842	0.400	1
132	1	11	LYS	CE	C	42.137	0.400	1
133	1	11	LYS	N	N	120.732	0.400	1
134	1	12	ASN	H	H	8.200	0.020	1
135	1	12	ASN	HA	H	4.134	0.020	1
136	1	12	ASN	HB2	H	3.553	0.020	2
137	1	12	ASN	HB3	H	2.559	0.020	2
138	1	12	ASN	HD21	H	6.947	0.020	2
139	1	12	ASN	HD22	H	6.947	0.020	2
140	1	12	ASN	C	C	173.373	0.400	1
141	1	12	ASN	CA	C	54.894	0.400	1
142	1	12	ASN	CB	C	37.566	0.400	1
143	1	12	ASN	N	N	112.988	0.400	1
144	1	12	ASN	ND2	N	110.303	0.400	1
145	1	13	CYS	H	H	8.271	0.020	1
146	1	13	CYS	HA	H	4.953	0.020	1
147	1	13	CYS	HB2	H	3.414	0.020	2
148	1	13	CYS	HB3	H	3.129	0.020	2
149	1	13	CYS	C	C	176.949	0.400	1
150	1	13	CYS	CA	C	54.473	0.400	1
151	1	13	CYS	CB	C	43.025	0.400	1
152	1	13	CYS	N	N	116.252	0.400	1
153	1	14	VAL	H	H	7.998	0.020	1
154	1	14	VAL	HA	H	4.599	0.020	1
155	1	14	VAL	HB	H	2.673	0.020	1
156	1	14	VAL	HG11	H	0.620	0.020	2
157	1	14	VAL	HG12	H	0.620	0.020	2
158	1	14	VAL	HG13	H	0.620	0.020	2
159	1	14	VAL	HG21	H	0.759	0.020	2
160	1	14	VAL	HG22	H	0.759	0.020	2
161	1	14	VAL	HG23	H	0.759	0.020	2
162	1	14	VAL	C	C	175.526	0.400	1
163	1	14	VAL	CA	C	61.294	0.400	1
164	1	14	VAL	CB	C	31.670	0.400	1
165	1	14	VAL	CG1	C	21.961	0.400	2
166	1	14	VAL	CG2	C	17.261	0.400	2
167	1	14	VAL	N	N	113.615	0.400	1
168	1	15	TYR	H	H	8.915	0.020	1
169	1	15	TYR	HA	H	4.706	0.020	1
170	1	15	TYR	HB2	H	3.066	0.020	2
171	1	15	TYR	HB3	H	2.912	0.020	2
172	1	15	TYR	HD1	H	7.070	0.020	1
173	1	15	TYR	HD2	H	7.070	0.020	1
174	1	15	TYR	HE1	H	6.583	0.020	1
175	1	15	TYR	HE2	H	6.583	0.020	1
176	1	15	TYR	C	C	175.415	0.400	1
177	1	15	TYR	CA	C	56.658	0.400	1
178	1	15	TYR	CB	C	37.156	0.400	1
179	1	15	TYR	CD1	C	133.076	0.400	3
180	1	15	TYR	CE1	C	117.652	0.400	3
181	1	15	TYR	N	N	123.528	0.400	1
182	1	16	THR	H	H	7.909	0.020	1
183	1	16	THR	HA	H	4.788	0.020	1
184	1	16	THR	HB	H	4.178	0.020	1
185	1	16	THR	HG21	H	1.315	0.020	1
186	1	16	THR	HG22	H	1.315	0.020	1
187	1	16	THR	HG23	H	1.315	0.020	1
188	1	16	THR	C	C	174.430	0.400	1
189	1	16	THR	CA	C	62.772	0.400	1
190	1	16	THR	CB	C	69.065	0.400	1
191	1	16	THR	CG2	C	21.730	0.400	1
192	1	16	THR	N	N	118.871	0.400	1
193	1	17	CYS	H	H	7.740	0.020	1
194	1	17	CYS	HA	H	4.915	0.020	1
195	1	17	CYS	HB2	H	3.243	0.020	2
196	1	17	CYS	HB3	H	3.341	0.020	2
197	1	17	CYS	C	C	172.706	0.400	1
198	1	17	CYS	CA	C	53.320	0.400	1
199	1	17	CYS	CB	C	47.862	0.400	1
200	1	17	CYS	N	N	116.423	0.400	1
201	1	18	GLY	H	H	8.872	0.020	1
202	1	18	GLY	HA2	H	4.533	0.020	2
203	1	18	GLY	HA3	H	3.711	0.020	2
204	1	18	GLY	C	C	173.387	0.400	1
205	1	18	GLY	CA	C	44.441	0.400	1
206	1	18	GLY	N	N	105.631	0.400	1
207	1	19	SER	H	H	7.399	0.020	1
208	1	19	SER	HA	H	5.009	0.020	1
209	1	19	SER	HB2	H	4.073	0.020	2
210	1	19	SER	HB3	H	4.228	0.020	2
211	1	19	SER	C	C	174.397	0.400	1
212	1	19	SER	CA	C	56.529	0.400	1
213	1	19	SER	CB	C	65.229	0.400	1
214	1	19	SER	N	N	112.425	0.400	1
215	1	20	ASN	H	H	9.463	0.020	1
216	1	20	ASN	HA	H	4.650	0.020	1
217	1	20	ASN	HB2	H	3.282	0.020	2
218	1	20	ASN	HB3	H	3.052	0.020	2
219	1	20	ASN	HD21	H	7.956	0.020	2
220	1	20	ASN	HD22	H	7.292	0.020	2
221	1	20	ASN	C	C	177.689	0.400	1
222	1	20	ASN	CA	C	56.679	0.400	1
223	1	20	ASN	CB	C	37.967	0.400	1
224	1	20	ASN	N	N	123.040	0.400	1
225	1	20	ASN	ND2	N	113.266	0.400	1
226	1	21	SER	H	H	8.851	0.020	1
227	1	21	SER	HA	H	4.272	0.020	1
228	1	21	SER	HB2	H	4.052	0.020	2
229	1	21	SER	HB3	H	4.015	0.020	2
230	1	21	SER	C	C	176.878	0.400	1
231	1	21	SER	CA	C	61.397	0.400	1
232	1	21	SER	CB	C	61.967	0.400	1
233	1	21	SER	N	N	117.007	0.400	1
234	1	22	TYR	H	H	7.723	0.020	1
235	1	22	TYR	HA	H	4.389	0.020	1
236	1	22	TYR	HB2	H	3.356	0.020	2
237	1	22	TYR	HB3	H	3.048	0.020	2
238	1	22	TYR	HD1	H	7.167	0.020	1
239	1	22	TYR	HD2	H	7.167	0.020	1
240	1	22	TYR	HE1	H	6.890	0.020	1
241	1	22	TYR	HE2	H	6.890	0.020	1
242	1	22	TYR	C	C	176.892	0.400	1
243	1	22	TYR	CA	C	60.977	0.400	1
244	1	22	TYR	CB	C	38.834	0.400	1
245	1	22	TYR	CD1	C	133.185	0.400	3
246	1	22	TYR	CE1	C	118.890	0.400	3
247	1	22	TYR	N	N	122.678	0.400	1
248	1	23	CYS	H	H	6.964	0.020	1
249	1	23	CYS	HA	H	4.268	0.020	1
250	1	23	CYS	HB2	H	2.654	0.020	2
251	1	23	CYS	HB3	H	2.495	0.020	2
252	1	23	CYS	C	C	176.646	0.400	1
253	1	23	CYS	CA	C	54.369	0.400	1
254	1	23	CYS	CB	C	33.241	0.400	1
255	1	23	CYS	N	N	115.255	0.400	1
256	1	24	ASN	H	H	9.144	0.020	1
257	1	24	ASN	HA	H	4.069	0.020	1
258	1	24	ASN	HB2	H	2.952	0.020	2
259	1	24	ASN	HB3	H	2.952	0.020	2
260	1	24	ASN	HD21	H	7.750	0.020	2
261	1	24	ASN	HD22	H	6.960	0.020	2
262	1	24	ASN	C	C	178.500	0.400	1
263	1	24	ASN	CA	C	58.786	0.400	1
264	1	24	ASN	CB	C	38.919	0.400	1
265	1	24	ASN	N	N	123.041	0.400	1
266	1	24	ASN	ND2	N	113.773	0.400	1
267	1	25	THR	H	H	8.531	0.020	1
268	1	25	THR	HA	H	3.735	0.020	1
269	1	25	THR	HB	H	4.341	0.020	1
270	1	25	THR	HG21	H	1.177	0.020	1
271	1	25	THR	HG22	H	1.177	0.020	1
272	1	25	THR	HG23	H	1.177	0.020	1
273	1	25	THR	C	C	175.197	0.400	1
274	1	25	THR	CA	C	67.230	0.400	1
275	1	25	THR	CB	C	68.355	0.400	1
276	1	25	THR	CG2	C	21.751	0.400	1
277	1	25	THR	N	N	118.831	0.400	1
278	1	26	GLU	H	H	8.197	0.020	1
279	1	26	GLU	HA	H	3.830	0.020	1
280	1	26	GLU	HB2	H	1.458	0.020	2
281	1	26	GLU	HB3	H	1.770	0.020	2
282	1	26	GLU	HG2	H	1.742	0.020	2
283	1	26	GLU	HG3	H	1.742	0.020	2
284	1	26	GLU	C	C	179.108	0.400	1
285	1	26	GLU	CA	C	59.002	0.400	1
286	1	26	GLU	CB	C	28.713	0.400	1
287	1	26	GLU	CG	C	34.613	0.400	1
288	1	26	GLU	N	N	119.795	0.400	1
289	1	27	CYS	H	H	8.873	0.020	1
290	1	27	CYS	HA	H	4.080	0.020	1
291	1	27	CYS	HB2	H	2.569	0.020	2
292	1	27	CYS	HB3	H	2.569	0.020	2
293	1	27	CYS	C	C	177.548	0.400	1
294	1	27	CYS	CA	C	58.757	0.400	1
295	1	27	CYS	CB	C	35.710	0.400	1
296	1	27	CYS	N	N	116.032	0.400	1
297	1	28	THR	H	H	8.225	0.020	1
298	1	28	THR	HA	H	4.300	0.020	1
299	1	28	THR	HB	H	4.203	0.020	1
300	1	28	THR	HG21	H	1.161	0.020	1
301	1	28	THR	HG22	H	1.161	0.020	1
302	1	28	THR	HG23	H	1.161	0.020	1
303	1	28	THR	C	C	179.702	0.400	1
304	1	28	THR	CA	C	65.407	0.400	1
305	1	28	THR	CB	C	69.159	0.400	1
306	1	28	THR	CG2	C	21.320	0.400	1
307	1	28	THR	N	N	113.606	0.400	1
308	1	29	LYS	H	H	8.437	0.020	1
309	1	29	LYS	HA	H	4.135	0.020	1
310	1	29	LYS	HB2	H	2.000	0.020	2
311	1	29	LYS	HB3	H	1.824	0.020	2
312	1	29	LYS	HG2	H	1.471	0.020	2
313	1	29	LYS	HG3	H	1.471	0.020	2
314	1	29	LYS	HD2	H	1.612	0.020	2
315	1	29	LYS	HD3	H	1.612	0.020	2
316	1	29	LYS	HE2	H	2.876	0.020	2
317	1	29	LYS	HE3	H	2.876	0.020	2
318	1	29	LYS	C	C	177.298	0.400	1
319	1	29	LYS	CA	C	59.333	0.400	1
320	1	29	LYS	CB	C	31.811	0.400	1
321	1	29	LYS	CG	C	24.623	0.400	1
322	1	29	LYS	CD	C	29.518	0.400	1
323	1	29	LYS	CE	C	41.615	0.400	1
324	1	29	LYS	N	N	126.090	0.400	1
325	1	30	ASN	H	H	6.977	0.020	1
326	1	30	ASN	HA	H	4.680	0.020	1
327	1	30	ASN	HB2	H	2.414	0.020	2
328	1	30	ASN	HB3	H	3.052	0.020	2
329	1	30	ASN	HD21	H	7.682	0.020	2
330	1	30	ASN	HD22	H	7.442	0.020	2
331	1	30	ASN	C	C	173.590	0.400	1
332	1	30	ASN	CA	C	53.921	0.400	1
333	1	30	ASN	CB	C	40.947	0.400	1
334	1	30	ASN	N	N	114.633	0.400	1
335	1	30	ASN	ND2	N	117.176	0.400	1
336	1	31	GLY	H	H	7.774	0.020	1
337	1	31	GLY	HA2	H	3.770	0.020	2
338	1	31	GLY	HA3	H	4.176	0.020	2
339	1	31	GLY	C	C	174.242	0.400	1
340	1	31	GLY	CA	C	45.396	0.400	1
341	1	31	GLY	N	N	105.011	0.400	1
342	1	32	ALA	H	H	7.819	0.020	1
343	1	32	ALA	HA	H	4.713	0.020	1
344	1	32	ALA	HB1	H	1.220	0.020	1
345	1	32	ALA	HB2	H	1.220	0.020	1
346	1	32	ALA	HB3	H	1.220	0.020	1
347	1	32	ALA	C	C	175.632	0.400	1
348	1	32	ALA	CA	C	50.492	0.400	1
349	1	32	ALA	CB	C	19.739	0.400	1
350	1	32	ALA	N	N	120.589	0.400	1
351	1	33	GLU	H	H	8.172	0.020	1
352	1	33	GLU	HA	H	4.078	0.020	1
353	1	33	GLU	HB2	H	2.016	0.020	2
354	1	33	GLU	HB3	H	1.867	0.020	2
355	1	33	GLU	HG2	H	2.148	0.020	2
356	1	33	GLU	HG3	H	2.295	0.020	2
357	1	33	GLU	C	C	176.617	0.400	1
358	1	33	GLU	CA	C	58.841	0.400	1
359	1	33	GLU	CB	C	31.812	0.400	1
360	1	33	GLU	CG	C	36.807	0.400	1
361	1	33	GLU	N	N	119.089	0.400	1
362	1	34	SER	H	H	7.580	0.020	1
363	1	34	SER	HA	H	4.514	0.020	1
364	1	34	SER	HB2	H	4.076	0.020	2
365	1	34	SER	HB3	H	3.993	0.020	2
366	1	34	SER	C	C	173.083	0.400	1
367	1	34	SER	CA	C	57.316	0.400	1
368	1	34	SER	CB	C	63.914	0.400	1
369	1	34	SER	N	N	106.551	0.400	1
370	1	35	GLY	H	H	8.438	0.020	1
371	1	35	GLY	HA2	H	4.748	0.020	2
372	1	35	GLY	HA3	H	4.403	0.020	2
373	1	35	GLY	C	C	170.186	0.400	1
374	1	35	GLY	CA	C	46.881	0.400	1
375	1	35	GLY	N	N	105.509	0.400	1
376	1	36	TYR	H	H	8.838	0.020	1
377	1	36	TYR	HA	H	4.924	0.020	1
378	1	36	TYR	HB2	H	3.129	0.020	2
379	1	36	TYR	HB3	H	3.129	0.020	2
380	1	36	TYR	HD1	H	6.983	0.020	1
381	1	36	TYR	HD2	H	6.983	0.020	1
382	1	36	TYR	HE1	H	6.768	0.020	1
383	1	36	TYR	HE2	H	6.768	0.020	1
384	1	36	TYR	C	C	172.084	0.400	1
385	1	36	TYR	CA	C	56.565	0.400	1
386	1	36	TYR	CB	C	39.202	0.400	1
387	1	36	TYR	CD1	C	133.706	0.400	3
388	1	36	TYR	CE1	C	117.990	0.400	3
389	1	36	TYR	N	N	113.138	0.400	1
390	1	37	CYS	H	H	9.566	0.020	1
391	1	37	CYS	HA	H	5.127	0.020	1
392	1	37	CYS	HB2	H	3.072	0.020	2
393	1	37	CYS	HB3	H	2.637	0.020	2
394	1	37	CYS	C	C	172.257	0.400	1
395	1	37	CYS	CA	C	54.875	0.400	1
396	1	37	CYS	CB	C	37.479	0.400	1
397	1	37	CYS	N	N	121.730	0.400	1
398	1	38	GLN	H	H	9.060	0.020	1
399	1	38	GLN	HA	H	4.827	0.020	1
400	1	38	GLN	HB2	H	2.600	0.020	2
401	1	38	GLN	HB3	H	2.010	0.020	2
402	1	38	GLN	HG2	H	2.332	0.020	2
403	1	38	GLN	HG3	H	2.441	0.020	2
404	1	38	GLN	HE21	H	7.164	0.020	2
405	1	38	GLN	HE22	H	6.228	0.020	2
406	1	38	GLN	C	C	174.060	0.400	1
407	1	38	GLN	CA	C	54.687	0.400	1
408	1	38	GLN	CB	C	31.377	0.400	1
409	1	38	GLN	CG	C	34.197	0.400	1
410	1	38	GLN	N	N	131.173	0.400	1
411	1	38	GLN	NE2	N	111.706	0.400	1
412	1	39	TRP	H	H	8.350	0.020	1
413	1	39	TRP	HA	H	4.644	0.020	1
414	1	39	TRP	HB2	H	3.258	0.020	2
415	1	39	TRP	HB3	H	3.175	0.020	2
416	1	39	TRP	HD1	H	7.335	0.020	1
417	1	39	TRP	HE1	H	10.080	0.020	1
418	1	39	TRP	HE3	H	7.634	0.020	1
419	1	39	TRP	HZ2	H	7.382	0.020	1
420	1	39	TRP	HZ3	H	7.130	0.020	1
421	1	39	TRP	HH2	H	7.120	0.020	1
422	1	39	TRP	C	C	176.530	0.400	1
423	1	39	TRP	CA	C	58.356	0.400	1
424	1	39	TRP	CB	C	29.532	0.400	1
425	1	39	TRP	CD1	C	127.790	0.400	1
426	1	39	TRP	CE3	C	121.102	0.400	1
427	1	39	TRP	CZ2	C	114.016	0.400	1
428	1	39	TRP	CZ3	C	122.058	0.400	1
429	1	39	TRP	CH2	C	124.176	0.400	1
430	1	39	TRP	N	N	126.958	0.400	1
431	1	39	TRP	NE1	N	129.388	0.400	1
432	1	40	LEU	H	H	8.800	0.020	1
433	1	40	LEU	HA	H	4.197	0.020	1
434	1	40	LEU	HB2	H	1.660	0.020	2
435	1	40	LEU	HB3	H	1.569	0.020	2
436	1	40	LEU	HG	H	1.565	0.020	1
437	1	40	LEU	HD11	H	0.757	0.020	2
438	1	40	LEU	HD12	H	0.757	0.020	2
439	1	40	LEU	HD13	H	0.757	0.020	2
440	1	40	LEU	HD21	H	0.685	0.020	2
441	1	40	LEU	HD22	H	0.685	0.020	2
442	1	40	LEU	HD23	H	0.685	0.020	2
443	1	40	LEU	CA	C	54.608	0.400	1
444	1	40	LEU	CB	C	41.297	0.400	1
445	1	40	LEU	CG	C	26.999	0.400	1
446	1	40	LEU	CD1	C	24.655	0.400	2
447	1	40	LEU	CD2	C	23.689	0.400	2
448	1	41	GLY	H	H	7.138	0.020	1
449	1	41	GLY	HA2	H	3.839	0.020	2
450	1	41	GLY	CA	C	45.354	0.400	1
451	1	42	LYS	H	H	8.319	0.020	1
452	1	42	LYS	HA	H	3.900	0.020	1
453	1	42	LYS	HB2	H	1.598	0.020	2
454	1	42	LYS	HB3	H	1.371	0.020	2
455	1	42	LYS	HG2	H	0.842	0.020	2
456	1	42	LYS	HG3	H	0.842	0.020	2
457	1	42	LYS	HD2	H	1.506	0.020	2
458	1	42	LYS	HD3	H	1.506	0.020	2
459	1	42	LYS	HE2	H	2.866	0.020	2
460	1	42	LYS	HE3	H	2.866	0.020	2
461	1	42	LYS	C	C	176.588	0.400	1
462	1	42	LYS	CA	C	58.313	0.400	1
463	1	42	LYS	CB	C	32.093	0.400	1
464	1	42	LYS	CG	C	23.866	0.400	1
465	1	42	LYS	CD	C	29.058	0.400	1
466	1	42	LYS	CE	C	41.822	0.400	1
467	1	42	LYS	N	N	121.448	0.400	1
468	1	43	TYR	H	H	8.055	0.020	1
469	1	43	TYR	HA	H	4.572	0.020	1
470	1	43	TYR	HB2	H	3.097	0.020	2
471	1	43	TYR	HB3	H	2.368	0.020	2
472	1	43	TYR	HD1	H	6.711	0.020	1
473	1	43	TYR	HD2	H	6.711	0.020	1
474	1	43	TYR	HE1	H	6.726	0.020	1
475	1	43	TYR	HE2	H	6.726	0.020	1
476	1	43	TYR	C	C	175.299	0.400	1
477	1	43	TYR	CA	C	56.978	0.400	1
478	1	43	TYR	CB	C	38.395	0.400	1
479	1	43	TYR	CD1	C	132.663	0.400	3
480	1	43	TYR	CE1	C	117.990	0.400	3
481	1	43	TYR	N	N	116.698	0.400	1
482	1	44	GLY	H	H	7.613	0.020	1
483	1	44	GLY	HA2	H	4.124	0.020	2
484	1	44	GLY	HA3	H	3.451	0.020	2
485	1	44	GLY	C	C	172.666	0.400	1
486	1	44	GLY	CA	C	44.530	0.400	1
487	1	44	GLY	N	N	108.020	0.400	1
488	1	45	ASN	H	H	8.539	0.020	1
489	1	45	ASN	HA	H	5.472	0.020	1
490	1	45	ASN	HB2	H	3.017	0.020	2
491	1	45	ASN	HB3	H	2.712	0.020	2
492	1	45	ASN	HD21	H	7.398	0.020	2
493	1	45	ASN	HD22	H	6.800	0.020	2
494	1	45	ASN	CA	C	52.424	0.400	1
495	1	45	ASN	CB	C	38.913	0.400	1
496	1	45	ASN	N	N	122.407	0.400	1
497	1	45	ASN	ND2	N	112.446	0.400	1
498	1	46	ALA	H	H	8.770	0.020	1
499	1	46	ALA	HA	H	5.397	0.020	1
500	1	46	ALA	HB1	H	1.342	0.020	1
501	1	46	ALA	HB2	H	1.342	0.020	1
502	1	46	ALA	HB3	H	1.342	0.020	1
503	1	46	ALA	C	C	178.094	0.400	1
504	1	46	ALA	CA	C	51.221	0.400	1
505	1	46	ALA	CB	C	22.957	0.400	1
506	1	46	ALA	N	N	126.705	0.400	1
507	1	47	CYS	H	H	8.343	0.020	1
508	1	47	CYS	HA	H	5.390	0.020	1
509	1	47	CYS	HB2	H	2.750	0.020	2
510	1	47	CYS	HB3	H	2.750	0.020	2
511	1	47	CYS	C	C	173.228	0.400	1
512	1	47	CYS	CA	C	53.602	0.400	1
513	1	47	CYS	CB	C	34.225	0.400	1
514	1	47	CYS	N	N	116.429	0.400	1
515	1	48	TRP	H	H	9.390	0.020	1
516	1	48	TRP	HA	H	4.529	0.020	1
517	1	48	TRP	HB2	H	2.426	0.020	2
518	1	48	TRP	HB3	H	2.524	0.020	2
519	1	48	TRP	HD1	H	6.386	0.020	1
520	1	48	TRP	HE1	H	10.028	0.020	1
521	1	48	TRP	HE3	H	5.482	0.020	1
522	1	48	TRP	HZ2	H	7.256	0.020	1
523	1	48	TRP	HZ3	H	6.660	0.020	1
524	1	48	TRP	HH2	H	6.992	0.020	1
525	1	48	TRP	C	C	173.503	0.400	1
526	1	48	TRP	CA	C	55.854	0.400	1
527	1	48	TRP	CB	C	31.511	0.400	1
528	1	48	TRP	CD1	C	128.051	0.400	1
529	1	48	TRP	CZ2	C	113.809	0.400	1
530	1	48	TRP	CZ3	C	121.833	0.400	1
531	1	48	TRP	CH2	C	123.614	0.400	1
532	1	48	TRP	N	N	129.043	0.400	1
533	1	48	TRP	NE1	N	128.124	0.400	1
534	1	49	CYS	H	H	8.224	0.020	1
535	1	49	CYS	HA	H	5.217	0.020	1
536	1	49	CYS	HB2	H	2.389	0.020	2
537	1	49	CYS	HB3	H	2.779	0.020	2
538	1	49	CYS	C	C	171.953	0.400	1
539	1	49	CYS	CA	C	50.274	0.400	1
540	1	49	CYS	CB	C	38.624	0.400	1
541	1	49	CYS	N	N	120.727	0.400	1
542	1	50	ILE	H	H	8.201	0.020	1
543	1	50	ILE	HA	H	4.037	0.020	1
544	1	50	ILE	HB	H	1.922	0.020	1
545	1	50	ILE	HG12	H	1.364	0.020	2
546	1	50	ILE	HG13	H	1.364	0.020	2
547	1	50	ILE	HG21	H	0.901	0.020	1
548	1	50	ILE	HG22	H	0.901	0.020	1
549	1	50	ILE	HG23	H	0.901	0.020	1
550	1	50	ILE	HD11	H	0.922	0.020	1
551	1	50	ILE	HD12	H	0.922	0.020	1
552	1	50	ILE	HD13	H	0.922	0.020	1
553	1	50	ILE	C	C	175.690	0.400	1
554	1	50	ILE	CA	C	57.874	0.400	1
555	1	50	ILE	CB	C	36.772	0.400	1
556	1	50	ILE	CG1	C	27.774	0.400	1
557	1	50	ILE	CG2	C	17.580	0.400	1
558	1	50	ILE	CD1	C	11.408	0.400	1
559	1	50	ILE	N	N	120.940	0.400	1
560	1	51	LYS	H	H	9.492	0.020	1
561	1	51	LYS	HA	H	3.131	0.020	1
562	1	51	LYS	HB2	H	1.652	0.020	2
563	1	51	LYS	HB3	H	1.918	0.020	2
564	1	51	LYS	HG2	H	1.491	0.020	2
565	1	51	LYS	HG3	H	1.202	0.020	2
566	1	51	LYS	HD2	H	1.543	0.020	2
567	1	51	LYS	HD3	H	1.543	0.020	2
568	1	51	LYS	HE2	H	2.977	0.020	2
569	1	51	LYS	HE3	H	2.912	0.020	2
570	1	51	LYS	C	C	174.531	0.400	1
571	1	51	LYS	CA	C	57.890	0.400	1
572	1	51	LYS	CB	C	29.522	0.400	1
573	1	51	LYS	CG	C	25.649	0.400	1
574	1	51	LYS	CD	C	29.452	0.400	1
575	1	51	LYS	CE	C	42.229	0.400	1
576	1	51	LYS	N	N	124.090	0.400	1
577	1	52	LEU	H	H	8.583	0.020	1
578	1	52	LEU	HA	H	4.186	0.020	1
579	1	52	LEU	HB2	H	0.964	0.020	2
580	1	52	LEU	HB3	H	1.932	0.020	2
581	1	52	LEU	HG	H	1.567	0.020	1
582	1	52	LEU	HD11	H	0.851	0.020	2
583	1	52	LEU	HD12	H	0.851	0.020	2
584	1	52	LEU	HD13	H	0.851	0.020	2
585	1	52	LEU	HD21	H	0.575	0.020	2
586	1	52	LEU	HD22	H	0.575	0.020	2
587	1	52	LEU	HD23	H	0.575	0.020	2
588	1	52	LEU	C	C	175.183	0.400	1
589	1	52	LEU	CA	C	52.433	0.400	1
590	1	52	LEU	CB	C	43.999	0.400	1
591	1	52	LEU	CG	C	26.022	0.400	1
592	1	52	LEU	CD1	C	25.295	0.400	2
593	1	52	LEU	CD2	C	25.993	0.400	2
594	1	52	LEU	N	N	123.125	0.400	1
595	1	53	PRO	HA	H	4.618	0.020	1
596	1	53	PRO	HB2	H	2.566	0.020	2
597	1	53	PRO	HB3	H	1.960	0.020	2
598	1	53	PRO	HG2	H	1.968	0.020	2
599	1	53	PRO	HG3	H	2.221	0.020	2
600	1	53	PRO	HD2	H	3.607	0.020	2
601	1	53	PRO	HD3	H	3.897	0.020	2
602	1	53	PRO	C	C	177.705	0.400	1
603	1	53	PRO	CA	C	63.698	0.400	1
604	1	53	PRO	CB	C	32.736	0.400	1
605	1	53	PRO	CG	C	28.323	0.400	1
606	1	53	PRO	CD	C	50.975	0.400	1
607	1	54	ASP	H	H	8.317	0.020	1
608	1	54	ASP	HA	H	4.151	0.020	1
609	1	54	ASP	HB2	H	2.723	0.020	2
610	1	54	ASP	HB3	H	2.349	0.020	2
611	1	54	ASP	C	C	175.878	0.400	1
612	1	54	ASP	CA	C	56.011	0.400	1
613	1	54	ASP	CB	C	39.951	0.400	1
614	1	54	ASP	N	N	122.444	0.400	1
615	1	55	LYS	H	H	7.477	0.020	1
616	1	55	LYS	HA	H	4.230	0.020	1
617	1	55	LYS	HB2	H	1.879	0.020	2
618	1	55	LYS	HB3	H	1.879	0.020	2
619	1	55	LYS	HG2	H	1.385	0.020	2
620	1	55	LYS	HG3	H	1.385	0.020	2
621	1	55	LYS	HD2	H	1.674	0.020	2
622	1	55	LYS	HD3	H	1.674	0.020	2
623	1	55	LYS	HE2	H	2.985	0.020	2
624	1	55	LYS	HE3	H	2.985	0.020	2
625	1	55	LYS	C	C	176.414	0.400	1
626	1	55	LYS	CA	C	56.729	0.400	1
627	1	55	LYS	CB	C	32.019	0.400	1
628	1	55	LYS	CG	C	24.465	0.400	1
629	1	55	LYS	CD	C	29.020	0.400	1
630	1	55	LYS	CE	C	42.031	0.400	1
631	1	55	LYS	N	N	115.548	0.400	1
632	1	56	VAL	H	H	7.807	0.020	1
633	1	56	VAL	HA	H	4.306	0.020	1
634	1	56	VAL	HB	H	1.976	0.020	1
635	1	56	VAL	HG11	H	1.190	0.020	2
636	1	56	VAL	HG12	H	1.190	0.020	2
637	1	56	VAL	HG13	H	1.190	0.020	2
638	1	56	VAL	HG21	H	1.142	0.020	2
639	1	56	VAL	HG22	H	1.142	0.020	2
640	1	56	VAL	HG23	H	1.142	0.020	2
641	1	56	VAL	C	C	173.778	0.400	1
642	1	56	VAL	CA	C	60.183	0.400	1
643	1	56	VAL	CB	C	32.676	0.400	1
644	1	56	VAL	CG1	C	21.036	0.400	2
645	1	56	VAL	CG2	C	22.356	0.400	2
646	1	56	VAL	N	N	124.265	0.400	1
647	1	57	PRO	HA	H	4.282	0.020	1
648	1	57	PRO	HB2	H	2.195	0.020	2
649	1	57	PRO	HB3	H	1.857	0.020	2
650	1	57	PRO	HG2	H	1.866	0.020	2
651	1	57	PRO	HG3	H	2.036	0.020	2
652	1	57	PRO	HD2	H	3.956	0.020	2
653	1	57	PRO	HD3	H	3.721	0.020	2
654	1	57	PRO	CA	C	63.412	0.400	1
655	1	57	PRO	CB	C	32.116	0.400	1
656	1	57	PRO	CG	C	27.326	0.400	1
657	1	57	PRO	CD	C	51.405	0.400	1
658	1	58	ILE	H	H	7.610	0.020	1
659	1	58	ILE	HA	H	4.785	0.020	1
660	1	58	ILE	HB	H	1.771	0.020	1
661	1	58	ILE	HG12	H	1.188	0.020	2
662	1	58	ILE	HG13	H	0.879	0.020	2
663	1	58	ILE	HG21	H	0.592	0.020	1
664	1	58	ILE	HG22	H	0.592	0.020	1
665	1	58	ILE	HG23	H	0.592	0.020	1
666	1	58	ILE	HD11	H	0.721	0.020	1
667	1	58	ILE	HD12	H	0.721	0.020	1
668	1	58	ILE	HD13	H	0.721	0.020	1
669	1	58	ILE	C	C	176.081	0.400	1
670	1	58	ILE	CA	C	58.885	0.400	1
671	1	58	ILE	CB	C	41.728	0.400	1
672	1	58	ILE	CG1	C	24.961	0.400	1
673	1	58	ILE	CG2	C	19.140	0.400	1
674	1	58	ILE	CD1	C	13.799	0.400	1
675	1	59	ARG	H	H	7.963	0.020	1
676	1	59	ARG	HA	H	4.072	0.020	1
677	1	59	ARG	HB2	H	1.781	0.020	2
678	1	59	ARG	HB3	H	1.781	0.020	2
679	1	59	ARG	HG2	H	1.311	0.020	2
680	1	59	ARG	HG3	H	1.216	0.020	2
681	1	59	ARG	HD2	H	2.912	0.020	2
682	1	59	ARG	HD3	H	2.912	0.020	2
683	1	59	ARG	HE	H	7.090	0.020	1
684	1	59	ARG	C	C	175.252	0.400	1
685	1	59	ARG	CA	C	55.335	0.400	1
686	1	59	ARG	CB	C	31.923	0.400	1
687	1	59	ARG	CG	C	26.759	0.400	1
688	1	59	ARG	CD	C	43.331	0.400	1
689	1	59	ARG	N	N	121.355	0.400	1
690	1	59	ARG	NE	N	85.282	0.400	1
691	1	60	ILE	H	H	8.789	0.020	1
692	1	60	ILE	HA	H	4.709	0.020	1
693	1	60	ILE	HB	H	1.895	0.020	1
694	1	60	ILE	HG12	H	1.473	0.020	2
695	1	60	ILE	HG13	H	1.147	0.020	2
696	1	60	ILE	HG21	H	0.945	0.020	1
697	1	60	ILE	HG22	H	0.945	0.020	1
698	1	60	ILE	HG23	H	0.945	0.020	1
699	1	60	ILE	HD11	H	0.860	0.020	1
700	1	60	ILE	HD12	H	0.860	0.020	1
701	1	60	ILE	HD13	H	0.860	0.020	1
702	1	60	ILE	C	C	174.131	0.400	1
703	1	60	ILE	CA	C	58.280	0.400	1
704	1	60	ILE	CB	C	38.907	0.400	1
705	1	60	ILE	CG1	C	25.830	0.400	1
706	1	60	ILE	CG2	C	17.044	0.400	1
707	1	60	ILE	CD1	C	13.089	0.400	1
708	1	60	ILE	N	N	126.705	0.400	1
709	1	61	PRO	HA	H	4.276	0.020	1
710	1	61	PRO	HB2	H	2.178	0.020	2
711	1	61	PRO	HB3	H	1.806	0.020	2
712	1	61	PRO	HG2	H	2.027	0.020	2
713	1	61	PRO	HG3	H	1.753	0.020	2
714	1	61	PRO	HD2	H	3.890	0.020	2
715	1	61	PRO	HD3	H	3.680	0.020	2
716	1	61	PRO	C	C	176.297	0.400	1
717	1	61	PRO	CA	C	63.970	0.400	1
718	1	61	PRO	CB	C	31.848	0.400	1
719	1	61	PRO	CG	C	27.457	0.400	1
720	1	61	PRO	CD	C	50.904	0.400	1
721	1	62	GLY	H	H	8.354	0.020	1
722	1	62	GLY	HA2	H	4.228	0.020	2
723	1	62	GLY	HA3	H	3.804	0.020	2
724	1	62	GLY	C	C	173.250	0.400	1
725	1	62	GLY	CA	C	44.036	0.400	1
726	1	62	GLY	N	N	109.943	0.400	1
727	1	63	LYS	H	H	8.270	0.020	1
728	1	63	LYS	HA	H	4.383	0.020	1
729	1	63	LYS	HB2	H	1.822	0.020	2
730	1	63	LYS	HB3	H	1.743	0.020	2
731	1	63	LYS	HG2	H	1.394	0.020	2
732	1	63	LYS	HG3	H	1.394	0.020	2
733	1	63	LYS	HD2	H	1.663	0.020	2
734	1	63	LYS	HD3	H	1.663	0.020	2
735	1	63	LYS	HE2	H	2.982	0.020	2
736	1	63	LYS	HE3	H	2.982	0.020	2
737	1	63	LYS	C	C	176.456	0.400	1
738	1	63	LYS	CA	C	56.343	0.400	1
739	1	63	LYS	CB	C	33.468	0.400	1
740	1	63	LYS	CG	C	24.922	0.400	1
741	1	63	LYS	CD	C	29.006	0.400	1
742	1	63	LYS	CE	C	42.112	0.400	1
743	1	63	LYS	N	N	119.870	0.400	1
744	1	64	CYS	H	H	8.476	0.020	1
745	1	64	CYS	HA	H	4.751	0.020	1
746	1	64	CYS	HB2	H	3.291	0.020	2
747	1	64	CYS	HB3	H	3.082	0.020	2
748	1	64	CYS	C	C	173.503	0.400	1
749	1	64	CYS	CA	C	56.058	0.400	1
750	1	64	CYS	CB	C	40.847	0.400	1
751	1	64	CYS	N	N	123.125	0.400	1
752	1	65	ARG	H	H	8.319	0.020	1
753	1	65	ARG	HA	H	4.122	0.020	1
754	1	65	ARG	HB2	H	1.869	0.020	2
755	1	65	ARG	HB3	H	1.733	0.020	2
756	1	65	ARG	HG2	H	1.612	0.020	2
757	1	65	ARG	HG3	H	1.500	0.020	2
758	1	65	ARG	HD2	H	3.149	0.020	2
759	1	65	ARG	HD3	H	3.212	0.020	2
760	1	65	ARG	CA	C	57.789	0.400	1
761	1	65	ARG	CB	C	31.347	0.400	1
762	1	65	ARG	CG	C	27.883	0.400	1
763	1	65	ARG	CD	C	43.339	0.400	1

Release date

2022-12-05

Citation

A scorpion toxin affecting sodium channels shows double cis-trans isomerism
Mineev, K.S.
FEBS Lett. (2023), 597, 2358-2368, PubMed 37501371 , DOI 10.1002/1873-3468.14705 , Abstract

Related entities 1. Alpha-toxin Lqq4, : 1 : 1 : 159 entities Detail

Experiments performed 8 experiments Detail

1 NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.2, Details 0.5 mM [U-100% 13C; U-100% 15N] Lqq4, 0.01 % w/w sodium azide, 10 mM sodium chloride, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	Lqq4	[U-100% 13C; U-100% 15N]	0.5 mM
2	sodium azide	natural abundance	0.01 % w/w
3	sodium chloride	natural abundance	10 mM

2 3D HNCACB

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Lqq4	[U-100% 13C; U-100% 15N]	0.5 mM
2	sodium azide	natural abundance	0.01 % w/w
3	sodium chloride	natural abundance	10 mM

3 3D HNHB

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Lqq4	[U-100% 13C; U-100% 15N]	0.5 mM
2	sodium azide	natural abundance	0.01 % w/w
3	sodium chloride	natural abundance	10 mM

4 3D HNHA

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Lqq4	[U-100% 13C; U-100% 15N]	0.5 mM
2	sodium azide	natural abundance	0.01 % w/w
3	sodium chloride	natural abundance	10 mM

5 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Lqq4	[U-100% 13C; U-100% 15N]	0.5 mM
2	sodium azide	natural abundance	0.01 % w/w
3	sodium chloride	natural abundance	10 mM

6 3D 1H-15N TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Lqq4	[U-100% 13C; U-100% 15N]	0.5 mM
2	sodium azide	natural abundance	0.01 % w/w
3	sodium chloride	natural abundance	10 mM

7 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Lqq4	[U-100% 13C; U-100% 15N]	0.5 mM
2	sodium azide	natural abundance	0.01 % w/w
3	sodium chloride	natural abundance	10 mM

8 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Lqq4	[U-100% 13C; U-100% 15N]	0.5 mM
2	sodium azide	natural abundance	0.01 % w/w
3	sodium chloride	natural abundance	10 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34771_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)
1:13:CYS:SG	1:64:CYS:SG	oxidized, CA 54.473, CB 43.025 ppm	oxidized, CA 56.058, CB 40.847 ppm	n/a
1:17:CYS:SG	1:23:CYS:SG	oxidized, CA 53.32, CB 47.862 ppm	oxidized, CA 54.369, CB 33.241 ppm	n/a
1:17:CYS:SG	1:37:CYS:SG	oxidized, CA 53.32, CB 47.862 ppm	oxidized, CA 54.875, CB 37.479 ppm	n/a
1:17:CYS:SG	1:47:CYS:SG	oxidized, CA 53.32, CB 47.862 ppm	oxidized, CA 53.602, CB 34.225 ppm	n/a
1:23:CYS:SG	1:47:CYS:SG	oxidized 79.9%, reduced 20.1%, CA 54.369, CB 33.241 ppm	oxidized 96.0%, reduced 4.0%, CA 53.602, CB 34.225 ppm	n/a
1:27:CYS:SG	1:49:CYS:SG	oxidized, CA 58.757, CB 35.71 ppm	oxidized, CA 50.274, CB 38.624 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr34771_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	763		100.0 (chain: 1, length: 65)
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: 65, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 431
  - ¹³C chemical shifts: 263
  - ¹⁵N chemical shifts: 69
- 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)
3	ARG	HH11	6.5
3	ARG	HH12	6.5
3	ARG	HH21	6.5
3	ARG	HH22	6.5
3	ARG	CZ	172.837
3	ARG	NH1	72.571
3	ARG	NH2	72.571

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	380	377	99.2
¹³C chemical shifts	278	262	94.2
¹⁵N chemical shifts	73	67	91.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	134	132	98.5
¹³C chemical shifts	130	125	96.2
¹⁵N chemical shifts	62	57	91.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	246	245	99.6
¹³C chemical shifts	148	137	92.6
¹⁵N chemical shifts	11	10	90.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	25	25	100.0
¹³C chemical shifts	25	25	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	32	32	100.0
¹³C chemical shifts	30	19	63.3
¹⁵N chemical shifts	2	2	100.0

Keywords Toxin, protein

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BMRB: 34771

Related entities 1. Alpha-toxin Lqq4, : 1 : 1 : 159 entities Detail

Experiments performed 8 experiments Detail

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Chemical shift validation 3 contents Detail