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BMRB: 34619

7OD2

NMR structure of the Anemonia erythraea AeTX-K toxin

Authors

Qasim, A., Qassem, N., Chill, J.H.

Assembly

Kappa-actitoxin-Aer3a

Entity

1. Kappa-actitoxin-Aer3a (polymer, Thiol state: all disulfide bound), 34 monomers, 3990.673 Da Detail

ACKDYLPKSE CTQFRCRTSM KYKYTNCKKT CGTC

Formula weight

3990.673 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS34:SG
2	disulfide	sing	1:CYS11:SG	1:CYS27:SG
3	disulfide	sing	1:CYS16:SG	1:CYS31:SG

Source organism

Anemonia erythraea

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 196, ¹³C: 42, ¹⁵N: 29 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	ALA	CB	C	19.3	0.1	1
2	1	2	CYS	HA	H	4.858	0.01	1
3	1	2	CYS	HB2	H	3.278	0.01	2
4	1	2	CYS	HB3	H	2.958	0.01	2
5	1	2	CYS	CA	C	54.8	0.1	1
6	1	2	CYS	CB	C	36	0.1	1
7	1	3	LYS	H	H	8.238	0.01	1
8	1	3	LYS	HA	H	4.578	0.01	1
9	1	3	LYS	HB2	H	1.698	0.01	2
10	1	3	LYS	HB3	H	1.828	0.01	2
11	1	3	LYS	HG3	H	1.398	0.01	2
12	1	3	LYS	HD3	H	1.098	0.01	2
13	1	3	LYS	HE3	H	2.998	0.01	2
14	1	3	LYS	CA	C	54.8	0.1	1
15	1	3	LYS	CB	C	35.5	0.1	1
16	1	3	LYS	N	N	125.2	0.1	1
17	1	4	ASP	H	H	8.648	0.01	1
18	1	4	ASP	HA	H	4.928	0.01	1
19	1	4	ASP	HB2	H	3.228	0.01	2
20	1	4	ASP	HB3	H	2.738	0.01	2
21	1	4	ASP	CA	C	54.4	0.1	1
22	1	4	ASP	N	N	121.1	0.1	1
23	1	5	TYR	H	H	8.708	0.01	1
24	1	5	TYR	HA	H	4.798	0.01	1
25	1	5	TYR	HB2	H	3.398	0.01	2
26	1	5	TYR	HB3	H	3.118	0.01	2
27	1	5	TYR	HD2	H	7.238	0.01	3
28	1	5	TYR	HE2	H	6.918	0.01	3
29	1	5	TYR	CA	C	57.7	0.1	1
30	1	5	TYR	N	N	121.5	0.1	1
31	1	6	LEU	H	H	7.138	0.01	1
32	1	6	LEU	HA	H	4.758	0.01	1
33	1	6	LEU	HB2	H	1.588	0.01	2
34	1	6	LEU	HB3	H	1.758	0.01	2
35	1	6	LEU	HG	H	1.508	0.01	1
36	1	6	LEU	HD11	H	0.968	0.01	2
37	1	6	LEU	HD12	H	0.968	0.01	2
38	1	6	LEU	HD13	H	0.968	0.01	2
39	1	6	LEU	HD21	H	0.928	0.01	2
40	1	6	LEU	HD22	H	0.928	0.01	2
41	1	6	LEU	HD23	H	0.928	0.01	2
42	1	6	LEU	CA	C	51.8	0.1	1
43	1	6	LEU	N	N	118.7	0.1	1
44	1	7	PRO	HA	H	4.508	0.01	1
45	1	7	PRO	HB2	H	2.028	0.01	2
46	1	7	PRO	HB3	H	2.518	0.01	2
47	1	7	PRO	HG2	H	2.078	0.01	2
48	1	7	PRO	HG3	H	2.078	0.01	2
49	1	7	PRO	HD2	H	3.458	0.01	2
50	1	7	PRO	HD3	H	3.758	0.01	2
51	1	7	PRO	CA	C	60.7	0.1	1
52	1	8	LYS	H	H	8.478	0.01	1
53	1	8	LYS	HA	H	4.128	0.01	1
54	1	8	LYS	HB2	H	1.868	0.01	2
55	1	8	LYS	HB3	H	1.948	0.01	2
56	1	8	LYS	HG3	H	1.748	0.01	2
57	1	8	LYS	HD3	H	1.558	0.01	2
58	1	8	LYS	HE3	H	3.358	0.01	2
59	1	8	LYS	CA	C	58.5	0.1	1
60	1	8	LYS	N	N	122.6	0.1	1
61	1	9	SER	H	H	8.138	0.01	1
62	1	9	SER	HA	H	4.068	0.01	1
63	1	9	SER	HB2	H	3.898	0.01	2
64	1	9	SER	HB3	H	3.968	0.01	2
65	1	9	SER	CA	C	60.2	0.1	1
66	1	9	SER	CB	C	62.1	0.1	1
67	1	9	SER	N	N	110.9	0.1	1
68	1	10	GLU	H	H	7.798	0.01	1
69	1	10	GLU	HA	H	4.438	0.01	1
70	1	10	GLU	HB2	H	2.278	0.01	2
71	1	10	GLU	HB3	H	2.128	0.01	2
72	1	10	GLU	HG2	H	2.478	0.01	2
73	1	10	GLU	HG3	H	2.388	0.01	2
74	1	10	GLU	CA	C	55.8	0.1	1
75	1	10	GLU	N	N	117.8	0.1	1
76	1	11	CYS	H	H	7.628	0.01	1
77	1	11	CYS	HA	H	5.138	0.01	1
78	1	11	CYS	HB2	H	2.828	0.01	2
79	1	11	CYS	HB3	H	2.888	0.01	2
80	1	11	CYS	CA	C	52.3	0.1	1
81	1	11	CYS	N	N	119.9	0.1	1
82	1	12	THR	H	H	6.948	0.01	1
83	1	12	THR	HA	H	4.568	0.01	1
84	1	12	THR	HB	H	4.648	0.01	1
85	1	12	THR	HG21	H	1.218	0.01	1
86	1	12	THR	HG22	H	1.218	0.01	1
87	1	12	THR	HG23	H	1.218	0.01	1
88	1	12	THR	CA	C	59.6	0.1	1
89	1	12	THR	CB	C	70.9	0.1	1
90	1	12	THR	N	N	110.1	0.1	1
91	1	13	GLN	H	H	8.968	0.01	1
92	1	13	GLN	HA	H	3.858	0.01	1
93	1	13	GLN	HB2	H	2.168	0.01	2
94	1	13	GLN	HB3	H	2.038	0.01	2
95	1	13	GLN	HG3	H	2.488	0.01	2
96	1	13	GLN	HE21	H	7.668	0.01	2
97	1	13	GLN	HE22	H	6.748	0.01	2
98	1	13	GLN	CA	C	59	0.1	1
99	1	13	GLN	N	N	120.6	0.1	1
100	1	14	PHE	H	H	8.408	0.01	1
101	1	14	PHE	HA	H	4.178	0.01	1
102	1	14	PHE	HB2	H	3.298	0.01	2
103	1	14	PHE	HB3	H	2.818	0.01	2
104	1	14	PHE	HD2	H	7.128	0.01	3
105	1	14	PHE	HE2	H	7.338	0.01	3
106	1	14	PHE	HZ	H	7.338	0.01	1
107	1	14	PHE	CA	C	61.3	0.1	1
108	1	14	PHE	N	N	118.2	0.1	1
109	1	15	ARG	H	H	7.588	0.01	1
110	1	15	ARG	HA	H	3.658	0.01	1
111	1	15	ARG	HB2	H	1.638	0.01	2
112	1	15	ARG	HB3	H	1.858	0.01	2
113	1	15	ARG	HG2	H	1.278	0.01	2
114	1	15	ARG	HG3	H	1.358	0.01	2
115	1	15	ARG	HD2	H	2.048	0.01	2
116	1	15	ARG	HD3	H	2.568	0.01	2
117	1	15	ARG	CA	C	59.2	0.1	1
118	1	15	ARG	N	N	120.5	0.1	1
119	1	16	CYS	H	H	8.108	0.01	1
120	1	16	CYS	HA	H	4.188	0.01	1
121	1	16	CYS	HB2	H	3.018	0.01	2
122	1	16	CYS	HB3	H	3.198	0.01	2
123	1	16	CYS	CA	C	56.3	0.1	1
124	1	16	CYS	N	N	115.3	0.1	1
125	1	17	ARG	H	H	7.488	0.01	1
126	1	17	ARG	HA	H	4.218	0.01	1
127	1	17	ARG	HB2	H	1.728	0.01	2
128	1	17	ARG	HB3	H	1.848	0.01	2
129	1	17	ARG	HG3	H	1.628	0.01	2
130	1	17	ARG	HD3	H	3.188	0.01	2
131	1	17	ARG	HE	H	7.308	0.01	1
132	1	17	ARG	CA	C	57.5	0.1	1
133	1	17	ARG	N	N	113	0.1	1
134	1	18	THR	H	H	7.318	0.01	1
135	1	18	THR	HA	H	4.368	0.01	1
136	1	18	THR	HB	H	4.068	0.01	1
137	1	18	THR	HG21	H	0.828	0.01	1
138	1	18	THR	HG22	H	0.828	0.01	1
139	1	18	THR	HG23	H	0.828	0.01	1
140	1	18	THR	CA	C	62.4	0.1	1
141	1	18	THR	CB	C	71.3	0.1	1
142	1	18	THR	N	N	106	0.1	1
143	1	19	SER	H	H	7.988	0.01	1
144	1	19	SER	HA	H	5.098	0.01	1
145	1	19	SER	HB2	H	4.058	0.01	2
146	1	19	SER	HB3	H	3.988	0.01	2
147	1	19	SER	CA	C	56.1	0.1	1
148	1	19	SER	N	N	116.8	0.1	1
149	1	20	MET	HA	H	4.498	0.01	1
150	1	20	MET	HB2	H	2.258	0.01	2
151	1	20	MET	HB3	H	2.308	0.01	2
152	1	20	MET	HG2	H	2.978	0.01	2
153	1	20	MET	HG3	H	2.778	0.01	2
154	1	20	MET	HE1	H	2.058	0.01	1
155	1	20	MET	HE2	H	2.058	0.01	1
156	1	20	MET	HE3	H	2.058	0.01	1
157	1	20	MET	CA	C	58.2	0.1	1
158	1	21	LYS	H	H	8.428	0.01	1
159	1	21	LYS	HA	H	4.298	0.01	1
160	1	21	LYS	HB2	H	1.708	0.01	2
161	1	21	LYS	HB3	H	1.108	0.01	2
162	1	21	LYS	HG3	H	1.628	0.01	2
163	1	21	LYS	HD3	H	1.368	0.01	2
164	1	21	LYS	HE3	H	2.978	0.01	2
165	1	21	LYS	CA	C	56.9	0.1	1
166	1	22	TYR	H	H	7.978	0.01	1
167	1	22	TYR	HA	H	3.968	0.01	1
168	1	22	TYR	HB2	H	2.718	0.01	2
169	1	22	TYR	HB3	H	3.058	0.01	2
170	1	22	TYR	HD2	H	7.518	0.01	3
171	1	22	TYR	HE2	H	6.918	0.01	3
172	1	22	TYR	CA	C	63.4	0.1	1
173	1	22	TYR	N	N	119.8	0.1	1
174	1	23	LYS	H	H	8.118	0.01	1
175	1	23	LYS	HA	H	3.968	0.01	1
176	1	23	LYS	HB2	H	1.618	0.01	2
177	1	23	LYS	HB3	H	2.278	0.01	2
178	1	23	LYS	HG2	H	0.278	0.01	2
179	1	23	LYS	HG3	H	0.838	0.01	2
180	1	23	LYS	HD2	H	1.698	0.01	2
181	1	23	LYS	HD3	H	1.438	0.01	2
182	1	23	LYS	HE3	H	2.708	0.01	2
183	1	23	LYS	CA	C	63	0.1	1
184	1	23	LYS	N	N	117.6	0.1	1
185	1	24	TYR	H	H	8.078	0.01	1
186	1	24	TYR	HA	H	4.568	0.01	1
187	1	24	TYR	HB2	H	2.928	0.01	2
188	1	24	TYR	HB3	H	3.298	0.01	2
189	1	24	TYR	HD2	H	7.398	0.01	3
190	1	24	TYR	HE2	H	6.998	0.01	3
191	1	24	TYR	CA	C	58.7	0.1	1
192	1	24	TYR	N	N	107.7	0.1	1
193	1	25	THR	H	H	7.318	0.01	1
194	1	25	THR	HA	H	4.638	0.01	1
195	1	25	THR	HB	H	4.368	0.01	1
196	1	25	THR	HG21	H	1.198	0.01	1
197	1	25	THR	HG22	H	1.198	0.01	1
198	1	25	THR	HG23	H	1.198	0.01	1
199	1	25	THR	CA	C	65	0.1	1
200	1	25	THR	CB	C	69.7	0.1	1
201	1	25	THR	N	N	113	0.1	1
202	1	26	ASN	H	H	8.068	0.01	1
203	1	26	ASN	HA	H	4.838	0.01	1
204	1	26	ASN	HB2	H	2.798	0.01	2
205	1	26	ASN	HB3	H	2.408	0.01	2
206	1	26	ASN	HD21	H	7.02	0.01	2
207	1	26	ASN	CA	C	56.4	0.1	1
208	1	26	ASN	N	N	116.8	0.1	1
209	1	27	CYS	H	H	8.278	0.01	1
210	1	27	CYS	HA	H	5.358	0.01	1
211	1	27	CYS	HB2	H	2.958	0.01	2
212	1	27	CYS	HB3	H	3.138	0.01	2
213	1	27	CYS	CA	C	53.2	0.1	1
214	1	27	CYS	N	N	119.6	0.1	1
215	1	28	LYS	H	H	8.878	0.01	1
216	1	28	LYS	HA	H	3.808	0.01	1
217	1	28	LYS	HB2	H	1.778	0.01	2
218	1	28	LYS	HB3	H	1.868	0.01	2
219	1	28	LYS	HG3	H	1.608	0.01	2
220	1	28	LYS	HD3	H	1.438	0.01	2
221	1	28	LYS	HE2	H	3.13	0.01	2
222	1	28	LYS	HE3	H	3.058	0.01	2
223	1	28	LYS	CA	C	60.1	0.1	1
224	1	28	LYS	N	N	118.9	0.1	1
225	1	29	LYS	H	H	7.368	0.01	1
226	1	29	LYS	HA	H	4.128	0.01	1
227	1	29	LYS	HB3	H	1.828	0.01	2
228	1	29	LYS	HG3	H	1.658	0.01	2
229	1	29	LYS	HD3	H	1.358	0.01	2
230	1	29	LYS	HE3	H	2.998	0.01	2
231	1	29	LYS	CA	C	59.2	0.1	1
232	1	29	LYS	N	N	116.5	0.1	1
233	1	30	THR	H	H	10.498	0.01	1
234	1	30	THR	HA	H	3.798	0.01	1
235	1	30	THR	HB	H	3.988	0.01	1
236	1	30	THR	HG21	H	1.118	0.01	1
237	1	30	THR	HG22	H	1.118	0.01	1
238	1	30	THR	HG23	H	1.118	0.01	1
239	1	30	THR	CA	C	68.2	0.1	1
240	1	30	THR	CB	C	67.8	0.1	1
241	1	30	THR	N	N	123	0.1	1
242	1	31	CYS	H	H	8.768	0.01	1
243	1	31	CYS	HA	H	4.868	0.01	1
244	1	31	CYS	HB2	H	3.248	0.01	2
245	1	31	CYS	HB3	H	2.958	0.01	2
246	1	31	CYS	CA	C	55.1	0.1	1
247	1	31	CYS	N	N	113.3	0.1	1
248	1	32	GLY	H	H	7.728	0.01	1
249	1	32	GLY	HA2	H	4.078	0.01	2
250	1	32	GLY	HA3	H	4.248	0.01	2
251	1	32	GLY	CA	C	47.1	0.1	1
252	1	32	GLY	N	N	110.2	0.1	1
253	1	33	THR	H	H	9.008	0.01	1
254	1	33	THR	HA	H	4.518	0.01	1
255	1	33	THR	HB	H	4.638	0.01	1
256	1	33	THR	HG21	H	0.748	0.01	1
257	1	33	THR	HG22	H	0.748	0.01	1
258	1	33	THR	HG23	H	0.748	0.01	1
259	1	33	THR	CA	C	62.4	0.1	1
260	1	33	THR	CB	C	67.9	0.1	1
261	1	33	THR	N	N	111.5	0.1	1
262	1	34	CYS	H	H	7.708	0.01	1
263	1	34	CYS	HA	H	4.288	0.01	1
264	1	34	CYS	HB2	H	3.208	0.01	2
265	1	34	CYS	HB3	H	3.208	0.01	2
266	1	34	CYS	CA	C	58.9	0.1	1
267	1	34	CYS	N	N	123.5	0.1	1

Release date

2021-05-19

Citation

Selective block of human Kv1.1 channels and an epilepsy-associated gain-of-function mutation by AETX-K peptide
Zhao, R., Qasim, A., Sophanpanichkul, P., Dai, H., Nayak, M., Sher, I., Chill, J., Goldstein, S.
FASEB J. (2024), 38, e23381-e23381, PubMed 38102952 , DOI 10.1096/fj.202302061R , Abstract

Related entities 1. Kappa-actitoxin-Aer3a, : 1 : 1 : 31 entities Detail

Experiments performed 7 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker DRX700 - 700 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 7 % [U-99% 2H] D2O, 93 % H2O, 0.01 % sodium azide, 20 mM sodium phosphate, 10 mM sodium chloride, 0.4 mM [U-98% 15N] AeTX-K toxin, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
1	D2O	[U-99% 2H]	7 %
2	H2O	natural abundance	93 %
3	sodium azide	natural abundance	0.01 %
4	sodium phosphate	natural abundance	20 mM
5	sodium chloride	natural abundance	10 mM
6	AeTX-K toxin	[U-98% 15N]	0.4 mM

2 2D 1H-1H TOCSY

Instrument

Bruker DRX700 - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
7	D2O	[U-99% 2H]	7 %
8	H2O	natural abundance	93 %
9	sodium azide	natural abundance	0.01 %
10	sodium phosphate	natural abundance	20 mM
11	sodium chloride	natural abundance	10 mM
12	AeTX-K toxin	natural abundance	0.4 mM

3 2D 1H-1H TOCSY

Instrument

Bruker DRX700 - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 100 % [U-99% 2H] D2O, 0.01 % sodium azide, 20 mM sodium phosphate, 10 mM sodium chloride, 0.4 mM AeTX-K toxin, 100% D2O

#	Name	Isotope labeling	Concentration
13	D2O	[U-99% 2H]	100 %
14	sodium azide	natural abundance	0.01 %
15	sodium phosphate	natural abundance	20 mM
16	sodium chloride	natural abundance	10 mM
17	AeTX-K toxin	natural abundance	0.4 mM

4 2D 1H-1H NOESY

Instrument

Bruker DRX700 - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
7	D2O	[U-99% 2H]	7 %
8	H2O	natural abundance	93 %
9	sodium azide	natural abundance	0.01 %
10	sodium phosphate	natural abundance	20 mM
11	sodium chloride	natural abundance	10 mM
12	AeTX-K toxin	natural abundance	0.4 mM

5 2D 1H-1H NOESY

Instrument

Bruker DRX700 - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
13	D2O	[U-99% 2H]	100 %
14	sodium azide	natural abundance	0.01 %
15	sodium phosphate	natural abundance	20 mM
16	sodium chloride	natural abundance	10 mM
17	AeTX-K toxin	natural abundance	0.4 mM

6 2D 1H-1H COSY

Instrument

Bruker DRX700 - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
13	D2O	[U-99% 2H]	100 %
14	sodium azide	natural abundance	0.01 %
15	sodium phosphate	natural abundance	20 mM
16	sodium chloride	natural abundance	10 mM
17	AeTX-K toxin	natural abundance	0.4 mM

7 2D 1H-13C HMQC

Instrument

Bruker DRX700 - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
13	D2O	[U-99% 2H]	100 %
14	sodium azide	natural abundance	0.01 %
15	sodium phosphate	natural abundance	20 mM
16	sodium chloride	natural abundance	10 mM
17	AeTX-K toxin	natural abundance	0.4 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34619_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)
1:2:CYS:SG	1:34:CYS:SG	oxidized, CA 54.8, CB 36.0 ppm	unknown, CA 58.9 ppm	n/a
1:11:CYS:SG	1:27:CYS:SG	unknown, CA 52.3 ppm	unknown, CA 53.2 ppm	n/a
1:16:CYS:SG	1:31:CYS:SG	unknown, CA 56.3 ppm	unknown, CA 55.1 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr34619_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	267		100.0 (chain: 1, length: 34)
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: 34, Sequence coverage: 100.0%
- Total number of assignments
  - ¹³C chemical shifts: 42
  - ¹H chemical shifts: 196
  - ¹⁵N chemical shifts: 29
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	154	42	27.3
¹H chemical shifts	214	180	84.1
¹⁵N chemical shifts	37	29	78.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	68	33	48.5
¹H chemical shifts	68	64	94.1
¹⁵N chemical shifts	33	29	87.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	86	9	10.5
¹H chemical shifts	146	116	79.5
¹⁵N chemical shifts	4	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	9	1	11.1
¹H chemical shifts	9	8	88.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	17	0	0.0
¹H chemical shifts	17	9	52.9

Keywords Sea anemone Kv channel blockers, TOXIN

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Found 1 Document (0.365 seconds)

BMRB: 34619

Related entities 1. Kappa-actitoxin-Aer3a, : 1 : 1 : 31 entities Detail

Experiments performed 7 experiments Detail

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Chemical shift validation 3 contents Detail