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BMRB: 30352

6BA3

NMR structure of U21-hexatoxin-Hi1a toxin from Australian Funnel-web spider Hadronyche infensa

Authors

Chin, Y.Y., Pineda, S.S., King, G.F.

Assembly

U21-hexatoxin-Hi1a

Entity

1. U21-hexatoxin-Hi1a (polymer, Thiol state: all disulfide bound), 74 monomers, 8187.159 Da Detail

SNRWNLGYGI PHKQVKLPNG QLCKEPGDSC SKRDECCKAD DQKTYSSGCA QTWSAMEGGF VRECYICAVE SSMC

Formula weight

8187.159 Da

Entity Connection

disulfide 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS23:SG	1:CYS37:SG
2	disulfide	sing	1:CYS30:SG	1:CYS49:SG
3	disulfide	sing	1:CYS36:SG	1:CYS64:SG
4	disulfide	sing	1:CYS67:SG	1:CYS74:SG

Source organism

Hadronyche infensa

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 438, ¹³C: 282, ¹⁵N: 78 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	SER	HA	H	4.160	0.000	1
2	1	1	SER	HB2	H	3.895	0.000	2
3	1	1	SER	HB3	H	3.895	0.000	2
4	1	1	SER	C	C	170.660	0.000	1
5	1	1	SER	CA	C	57.236	0.000	1
6	1	1	SER	CB	C	63.331	0.000	1
7	1	2	ASN	H	H	8.868	0.003	1
8	1	2	ASN	HA	H	4.764	0.000	1
9	1	2	ASN	HB2	H	2.879	0.001	2
10	1	2	ASN	HB3	H	2.828	0.003	2
11	1	2	ASN	HD21	H	7.020	0.000	2
12	1	2	ASN	HD22	H	7.585	0.000	2
13	1	2	ASN	C	C	176.137	0.000	1
14	1	2	ASN	CA	C	52.922	0.000	1
15	1	2	ASN	CB	C	39.273	0.004	1
16	1	2	ASN	N	N	120.324	0.074	1
17	1	2	ASN	ND2	N	112.916	0.004	1
18	1	3	ARG	H	H	8.444	0.003	1
19	1	3	ARG	HA	H	3.792	0.000	1
20	1	3	ARG	HB2	H	1.389	0.000	2
21	1	3	ARG	HB3	H	1.460	0.000	2
22	1	3	ARG	C	C	176.997	0.000	1
23	1	3	ARG	CA	C	58.600	0.000	1
24	1	3	ARG	CB	C	29.270	0.004	1
25	1	3	ARG	N	N	118.870	0.009	1
26	1	4	TRP	H	H	8.015	0.001	1
27	1	4	TRP	HA	H	4.350	0.000	1
28	1	4	TRP	HB2	H	3.384	0.000	2
29	1	4	TRP	HB3	H	3.252	0.000	2
30	1	4	TRP	HD1	H	7.245	0.001	1
31	1	4	TRP	HE1	H	10.162	0.000	1
32	1	4	TRP	HE3	H	7.640	0.001	1
33	1	4	TRP	HZ2	H	7.450	0.001	1
34	1	4	TRP	HZ3	H	7.083	0.001	1
35	1	4	TRP	HH2	H	7.215	0.001	1
36	1	4	TRP	C	C	179.170	0.000	1
37	1	4	TRP	CA	C	60.088	0.000	1
38	1	4	TRP	CB	C	28.247	0.001	1
39	1	4	TRP	CD1	C	127.540	0.019	1
40	1	4	TRP	CE3	C	120.748	0.010	1
41	1	4	TRP	CZ2	C	114.833	0.007	1
42	1	4	TRP	CZ3	C	122.318	0.082	1
43	1	4	TRP	CH2	C	125.022	0.001	1
44	1	4	TRP	N	N	122.139	0.029	1
45	1	4	TRP	NE1	N	129.405	0.000	1
46	1	5	ASN	H	H	8.142	0.002	1
47	1	5	ASN	HA	H	4.649	0.000	1
48	1	5	ASN	HB2	H	2.935	0.000	2
49	1	5	ASN	HB3	H	2.787	0.000	2
50	1	5	ASN	HD21	H	6.972	0.000	2
51	1	5	ASN	HD22	H	7.683	0.000	2
52	1	5	ASN	C	C	175.412	0.000	1
53	1	5	ASN	CA	C	54.982	0.000	1
54	1	5	ASN	CB	C	38.428	0.001	1
55	1	5	ASN	N	N	119.554	0.010	1
56	1	5	ASN	ND2	N	111.574	0.007	1
57	1	6	LEU	H	H	7.315	0.004	1
58	1	6	LEU	HA	H	4.388	0.000	1
59	1	6	LEU	HB2	H	2.071	0.000	2
60	1	6	LEU	HB3	H	1.468	0.004	2
61	1	6	LEU	HG	H	0.794	0.000	1
62	1	6	LEU	HD11	H	0.706	0.000	2
63	1	6	LEU	HD12	H	0.706	0.000	2
64	1	6	LEU	HD13	H	0.706	0.000	2
65	1	6	LEU	C	C	176.011	0.000	1
66	1	6	LEU	CA	C	54.795	0.000	1
67	1	6	LEU	CB	C	42.019	0.005	1
68	1	6	LEU	CG	C	26.662	0.001	1
69	1	6	LEU	CD1	C	22.950	0.001	1
70	1	6	LEU	N	N	118.238	0.002	1
71	1	7	GLY	H	H	7.593	0.002	1
72	1	7	GLY	HA2	H	4.699	0.000	2
73	1	7	GLY	HA3	H	3.670	0.000	2
74	1	7	GLY	C	C	175.513	0.000	1
75	1	7	GLY	CA	C	46.281	0.000	1
76	1	7	GLY	N	N	105.064	0.000	1
77	1	8	TYR	H	H	7.680	0.001	1
78	1	8	TYR	HA	H	3.337	0.003	1
79	1	8	TYR	HB2	H	2.512	0.000	2
80	1	8	TYR	HB3	H	2.512	0.000	2
81	1	8	TYR	HD1	H	6.323	0.000	1
82	1	8	TYR	HD2	H	6.323	0.000	1
83	1	8	TYR	HE1	H	6.585	0.002	1
84	1	8	TYR	HE2	H	6.585	0.002	1
85	1	8	TYR	C	C	175.220	0.000	1
86	1	8	TYR	CA	C	61.930	0.001	1
87	1	8	TYR	CB	C	39.607	0.000	1
88	1	8	TYR	CD2	C	132.466	0.000	1
89	1	8	TYR	CE2	C	118.290	0.000	1
90	1	8	TYR	N	N	118.102	0.005	1
91	1	9	GLY	H	H	8.774	0.002	1
92	1	9	GLY	HA2	H	3.825	0.000	2
93	1	9	GLY	HA3	H	3.588	0.000	2
94	1	9	GLY	C	C	174.536	0.000	1
95	1	9	GLY	CA	C	44.922	0.000	1
96	1	9	GLY	N	N	102.441	0.001	1
97	1	10	ILE	H	H	7.555	0.002	1
98	1	10	ILE	HA	H	3.953	0.019	1
99	1	10	ILE	HB	H	1.602	0.001	1
100	1	10	ILE	HG12	H	1.153	0.000	2
101	1	10	ILE	HG13	H	0.718	0.000	2
102	1	10	ILE	HG21	H	-0.128	0.000	1
103	1	10	ILE	HG22	H	-0.128	0.000	1
104	1	10	ILE	HG23	H	-0.128	0.000	1
105	1	10	ILE	HD11	H	0.509	0.001	1
106	1	10	ILE	HD12	H	0.509	0.001	1
107	1	10	ILE	HD13	H	0.509	0.001	1
108	1	10	ILE	CA	C	58.758	0.000	1
109	1	10	ILE	CB	C	37.278	0.046	1
110	1	10	ILE	CG1	C	27.837	0.100	1
111	1	10	ILE	CG2	C	15.470	0.000	1
112	1	10	ILE	CD1	C	12.680	0.012	1
113	1	10	ILE	N	N	126.328	0.002	1
114	1	11	PRO	HA	H	4.089	0.004	1
115	1	11	PRO	HB2	H	1.764	0.000	2
116	1	11	PRO	HB3	H	2.132	0.000	2
117	1	11	PRO	HG2	H	2.043	0.000	2
118	1	11	PRO	HG3	H	1.852	0.000	2
119	1	11	PRO	HD2	H	3.333	0.001	2
120	1	11	PRO	HD3	H	3.995	0.007	2
121	1	11	PRO	C	C	176.109	0.000	1
122	1	11	PRO	CA	C	64.428	0.000	1
123	1	11	PRO	CB	C	31.925	0.024	1
124	1	11	PRO	CG	C	27.620	0.000	1
125	1	11	PRO	CD	C	51.442	0.056	1
126	1	12	HIS	H	H	8.210	0.003	1
127	1	12	HIS	HA	H	4.716	0.000	1
128	1	12	HIS	HB2	H	2.646	0.000	2
129	1	12	HIS	HB3	H	2.724	0.000	2
130	1	12	HIS	HD2	H	6.318	0.000	1
131	1	12	HIS	HE1	H	8.194	0.000	1
132	1	12	HIS	CA	C	54.779	0.000	1
133	1	12	HIS	CB	C	30.542	0.000	1
134	1	12	HIS	CD2	C	119.012	0.000	1
135	1	12	HIS	CE1	C	136.673	0.000	1
136	1	12	HIS	N	N	120.049	0.005	1
137	1	13	LYS	H	H	8.347	0.003	1
138	1	13	LYS	HA	H	4.294	0.001	1
139	1	13	LYS	HB2	H	1.576	0.000	2
140	1	13	LYS	HB3	H	1.576	0.000	2
141	1	13	LYS	C	C	175.764	0.000	1
142	1	13	LYS	CA	C	55.019	0.000	1
143	1	13	LYS	CB	C	34.380	0.000	1
144	1	13	LYS	N	N	120.944	0.003	1
145	1	14	GLN	H	H	8.708	0.003	1
146	1	14	GLN	HA	H	4.469	0.000	1
147	1	14	GLN	HB2	H	2.006	0.000	2
148	1	14	GLN	HB3	H	1.794	0.000	2
149	1	14	GLN	HG2	H	2.121	0.000	2
150	1	14	GLN	HG3	H	2.338	0.000	2
151	1	14	GLN	HE21	H	6.853	0.007	2
152	1	14	GLN	HE22	H	7.857	0.000	2
153	1	14	GLN	C	C	174.396	0.000	1
154	1	14	GLN	CA	C	56.197	0.000	1
155	1	14	GLN	CB	C	28.996	0.006	1
156	1	14	GLN	CG	C	34.764	0.013	1
157	1	14	GLN	N	N	124.765	0.001	1
158	1	14	GLN	NE2	N	113.212	0.004	1
159	1	15	VAL	H	H	7.266	0.005	1
160	1	15	VAL	HA	H	4.458	0.003	1
161	1	15	VAL	HB	H	2.076	0.000	1
162	1	15	VAL	HG11	H	0.764	0.000	2
163	1	15	VAL	HG12	H	0.764	0.000	2
164	1	15	VAL	HG13	H	0.764	0.000	2
165	1	15	VAL	HG21	H	0.684	0.000	2
166	1	15	VAL	HG22	H	0.684	0.000	2
167	1	15	VAL	HG23	H	0.684	0.000	2
168	1	15	VAL	C	C	174.500	0.000	1
169	1	15	VAL	CA	C	59.072	0.000	1
170	1	15	VAL	CB	C	35.372	0.007	1
171	1	15	VAL	CG1	C	21.583	0.000	1
172	1	15	VAL	CG2	C	18.658	0.000	1
173	1	15	VAL	N	N	120.884	0.008	1
174	1	16	LYS	H	H	8.352	0.005	1
175	1	16	LYS	HA	H	4.307	0.006	1
176	1	16	LYS	HB2	H	1.563	0.000	2
177	1	16	LYS	HB3	H	1.563	0.000	2
178	1	16	LYS	HG2	H	1.299	0.000	2
179	1	16	LYS	HG3	H	1.185	0.000	2
180	1	16	LYS	HD2	H	1.466	0.000	2
181	1	16	LYS	HE2	H	2.854	0.000	2
182	1	16	LYS	HE3	H	2.854	0.000	2
183	1	16	LYS	C	C	177.067	0.000	1
184	1	16	LYS	CA	C	56.911	0.000	1
185	1	16	LYS	CB	C	33.418	0.031	1
186	1	16	LYS	CG	C	25.628	0.007	1
187	1	16	LYS	CD	C	29.099	0.000	1
188	1	16	LYS	CE	C	41.995	0.000	1
189	1	16	LYS	N	N	121.200	0.055	1
190	1	17	LEU	H	H	9.040	0.001	1
191	1	17	LEU	HA	H	4.424	0.000	1
192	1	17	LEU	HB2	H	1.968	0.009	2
193	1	17	LEU	HB3	H	1.427	0.000	2
194	1	17	LEU	HG	H	1.533	0.000	1
195	1	17	LEU	HD11	H	0.824	0.000	2
196	1	17	LEU	HD12	H	0.824	0.000	2
197	1	17	LEU	HD13	H	0.824	0.000	2
198	1	17	LEU	HD21	H	0.822	0.000	2
199	1	17	LEU	HD22	H	0.822	0.000	2
200	1	17	LEU	HD23	H	0.822	0.000	2
201	1	17	LEU	CA	C	53.577	0.000	1
202	1	17	LEU	CB	C	40.092	0.001	1
203	1	17	LEU	CG	C	27.397	0.001	1
204	1	17	LEU	CD1	C	25.816	0.000	1
205	1	17	LEU	CD2	C	22.332	0.000	1
206	1	17	LEU	N	N	125.304	0.001	1
207	1	18	PRO	HA	H	4.218	0.005	1
208	1	18	PRO	HB2	H	2.305	0.000	2
209	1	18	PRO	HB3	H	1.781	0.000	2
210	1	18	PRO	HG2	H	2.019	0.000	2
211	1	18	PRO	HG3	H	1.899	0.000	2
212	1	18	PRO	HD2	H	3.727	0.000	2
213	1	18	PRO	HD3	H	3.673	0.000	2
214	1	18	PRO	C	C	176.658	0.000	1
215	1	18	PRO	CA	C	65.499	0.000	1
216	1	18	PRO	CB	C	31.586	0.007	1
217	1	18	PRO	CG	C	27.785	0.000	1
218	1	18	PRO	CD	C	50.595	0.000	1
219	1	19	ASN	H	H	7.286	0.005	1
220	1	19	ASN	HA	H	4.446	0.000	1
221	1	19	ASN	HB2	H	3.127	0.000	2
222	1	19	ASN	HB3	H	2.674	0.000	2
223	1	19	ASN	HD21	H	6.550	0.000	2
224	1	19	ASN	HD22	H	7.188	0.000	2
225	1	19	ASN	C	C	176.706	0.000	1
226	1	19	ASN	CA	C	52.653	0.000	1
227	1	19	ASN	CB	C	37.144	0.000	1
228	1	19	ASN	N	N	111.696	0.023	1
229	1	19	ASN	ND2	N	107.526	0.002	1
230	1	20	GLY	H	H	8.356	0.002	1
231	1	20	GLY	HA2	H	4.251	0.000	2
232	1	20	GLY	HA3	H	3.466	0.003	2
233	1	20	GLY	C	C	174.046	0.000	1
234	1	20	GLY	CA	C	45.284	0.001	1
235	1	20	GLY	N	N	108.448	0.014	1
236	1	21	GLN	H	H	7.760	0.001	1
237	1	21	GLN	HA	H	4.294	0.004	1
238	1	21	GLN	HB2	H	2.032	0.000	2
239	1	21	GLN	HB3	H	1.940	0.001	2
240	1	21	GLN	HG2	H	2.149	0.000	2
241	1	21	GLN	HG3	H	2.149	0.000	2
242	1	21	GLN	HE21	H	6.781	0.000	2
243	1	21	GLN	HE22	H	7.441	0.000	2
244	1	21	GLN	C	C	175.341	0.000	1
245	1	21	GLN	CA	C	54.393	0.009	1
246	1	21	GLN	CB	C	29.673	0.015	1
247	1	21	GLN	CG	C	33.778	0.000	1
248	1	21	GLN	N	N	119.352	0.020	1
249	1	21	GLN	NE2	N	112.919	0.001	1
250	1	22	LEU	H	H	8.455	0.003	1
251	1	22	LEU	HA	H	4.378	0.016	1
252	1	22	LEU	HB2	H	1.363	0.002	2
253	1	22	LEU	HB3	H	1.600	0.000	2
254	1	22	LEU	HG	H	1.649	0.002	1
255	1	22	LEU	HD11	H	0.761	0.000	2
256	1	22	LEU	HD12	H	0.761	0.000	2
257	1	22	LEU	HD13	H	0.761	0.000	2
258	1	22	LEU	HD21	H	0.617	0.000	2
259	1	22	LEU	HD22	H	0.617	0.000	2
260	1	22	LEU	HD23	H	0.617	0.000	2
261	1	22	LEU	C	C	178.201	0.000	1
262	1	22	LEU	CA	C	55.100	0.000	1
263	1	22	LEU	CB	C	42.538	0.023	1
264	1	22	LEU	CG	C	26.952	0.037	1
265	1	22	LEU	CD1	C	24.999	0.000	1
266	1	22	LEU	CD2	C	23.055	0.000	1
267	1	22	LEU	N	N	120.745	0.007	1
268	1	23	CYS	H	H	8.352	0.002	1
269	1	23	CYS	HA	H	4.480	0.000	1
270	1	23	CYS	HB2	H	3.193	0.000	2
271	1	23	CYS	HB3	H	2.981	0.000	2
272	1	23	CYS	C	C	172.428	0.000	1
273	1	23	CYS	CA	C	55.105	0.000	1
274	1	23	CYS	CB	C	40.920	0.020	1
275	1	23	CYS	N	N	117.356	0.001	1
276	1	24	LYS	H	H	9.030	0.001	1
277	1	24	LYS	HA	H	4.366	0.005	1
278	1	24	LYS	HB2	H	1.812	0.000	2
279	1	24	LYS	HB3	H	1.860	0.000	2
280	1	24	LYS	HG2	H	1.596	0.000	2
281	1	24	LYS	HG3	H	1.417	0.000	2
282	1	24	LYS	HD2	H	1.809	0.000	2
283	1	24	LYS	HD3	H	1.451	0.000	2
284	1	24	LYS	HE2	H	2.954	0.002	2
285	1	24	LYS	HE3	H	2.954	0.002	2
286	1	24	LYS	C	C	175.589	0.000	1
287	1	24	LYS	CA	C	55.984	0.000	1
288	1	24	LYS	CB	C	35.181	0.000	1
289	1	24	LYS	CG	C	25.738	0.000	1
290	1	24	LYS	CD	C	29.296	0.021	1
291	1	24	LYS	CE	C	42.898	0.000	1
292	1	24	LYS	N	N	119.900	0.004	1
293	1	25	GLU	H	H	8.686	0.002	1
294	1	25	GLU	HA	H	4.009	0.000	1
295	1	25	GLU	HB2	H	1.747	0.000	2
296	1	25	GLU	HB3	H	1.910	0.000	2
297	1	25	GLU	HG2	H	2.553	0.004	2
298	1	25	GLU	HG3	H	2.099	0.000	2
299	1	25	GLU	CA	C	54.511	0.000	1
300	1	25	GLU	CB	C	29.530	0.000	1
301	1	25	GLU	CG	C	36.094	0.005	1
302	1	25	GLU	N	N	123.239	0.012	1
303	1	26	PRO	HA	H	3.696	0.000	1
304	1	26	PRO	HB2	H	1.248	0.002	2
305	1	26	PRO	HB3	H	2.202	0.004	2
306	1	26	PRO	C	C	176.362	0.000	1
307	1	26	PRO	CA	C	63.854	0.000	1
308	1	26	PRO	CB	C	31.428	0.010	1
309	1	27	GLY	H	H	9.002	0.001	1
310	1	27	GLY	HA2	H	3.532	0.005	2
311	1	27	GLY	HA3	H	4.114	0.004	2
312	1	27	GLY	C	C	173.553	0.000	1
313	1	27	GLY	CA	C	44.698	0.022	1
314	1	27	GLY	N	N	111.521	0.007	1
315	1	28	ASP	H	H	8.303	0.001	1
316	1	28	ASP	HA	H	4.615	0.001	1
317	1	28	ASP	HB2	H	2.911	0.000	2
318	1	28	ASP	HB3	H	2.560	0.000	2
319	1	28	ASP	C	C	176.116	0.000	1
320	1	28	ASP	CA	C	53.576	0.000	1
321	1	28	ASP	CB	C	41.271	0.001	1
322	1	28	ASP	N	N	121.251	0.009	1
323	1	29	SER	H	H	8.420	0.001	1
324	1	29	SER	HA	H	4.763	0.005	1
325	1	29	SER	HB2	H	3.805	0.000	2
326	1	29	SER	HB3	H	3.805	0.000	2
327	1	29	SER	C	C	173.056	0.000	1
328	1	29	SER	CA	C	58.686	0.001	1
329	1	29	SER	CB	C	63.657	0.019	1
330	1	29	SER	N	N	116.163	0.008	1
331	1	30	CYS	H	H	7.787	0.002	1
332	1	30	CYS	HA	H	4.810	0.004	1
333	1	30	CYS	HB2	H	2.949	0.001	2
334	1	30	CYS	HB3	H	3.107	0.001	2
335	1	30	CYS	C	C	172.749	0.000	1
336	1	30	CYS	CA	C	53.492	0.000	1
337	1	30	CYS	CB	C	47.645	0.028	1
338	1	30	CYS	N	N	117.124	0.014	1
339	1	31	SER	H	H	9.482	0.003	1
340	1	31	SER	HA	H	4.462	0.001	1
341	1	31	SER	HB2	H	3.790	0.000	2
342	1	31	SER	HB3	H	3.723	0.000	2
343	1	31	SER	C	C	173.875	0.000	1
344	1	31	SER	CA	C	59.072	0.000	1
345	1	31	SER	CB	C	65.057	0.014	1
346	1	31	SER	N	N	113.471	0.010	1
347	1	32	LYS	H	H	7.802	0.007	1
348	1	32	LYS	HA	H	4.554	0.017	1
349	1	32	LYS	HB2	H	1.649	0.000	2
350	1	32	LYS	HB3	H	1.950	0.000	2
351	1	32	LYS	HG2	H	1.251	0.000	2
352	1	32	LYS	HG3	H	1.251	0.000	2
353	1	32	LYS	C	C	176.356	0.000	1
354	1	32	LYS	CA	C	54.726	0.000	1
355	1	32	LYS	CB	C	35.850	0.000	1
356	1	32	LYS	CG	C	24.551	0.001	1
357	1	32	LYS	N	N	120.062	0.006	1
358	1	33	ARG	H	H	8.889	0.002	1
359	1	33	ARG	HA	H	3.631	0.000	1
360	1	33	ARG	HB2	H	1.923	0.000	2
361	1	33	ARG	HB3	H	1.783	0.000	2
362	1	33	ARG	HG2	H	1.491	0.000	2
363	1	33	ARG	HG3	H	1.491	0.000	2
364	1	33	ARG	HD2	H	3.189	0.000	2
365	1	33	ARG	HD3	H	3.189	0.000	2
366	1	33	ARG	HE	H	7.121	0.000	1
367	1	33	ARG	C	C	178.014	0.000	1
368	1	33	ARG	CA	C	60.063	0.000	1
369	1	33	ARG	CB	C	29.897	0.012	1
370	1	33	ARG	CG	C	26.640	0.000	1
371	1	33	ARG	CD	C	43.641	0.000	1
372	1	33	ARG	N	N	121.120	0.022	1
373	1	33	ARG	NE	N	84.289	0.000	1
374	1	34	ASP	H	H	8.429	0.002	1
375	1	34	ASP	HA	H	4.284	0.003	1
376	1	34	ASP	HB2	H	2.673	0.000	2
377	1	34	ASP	HB3	H	2.553	0.000	2
378	1	34	ASP	C	C	176.537	0.000	1
379	1	34	ASP	CA	C	55.508	0.000	1
380	1	34	ASP	CB	C	39.422	0.029	1
381	1	34	ASP	N	N	115.759	0.001	1
382	1	35	GLU	H	H	7.311	0.003	1
383	1	35	GLU	HA	H	4.166	0.000	1
384	1	35	GLU	HB2	H	2.205	0.000	2
385	1	35	GLU	HB3	H	1.907	0.000	2
386	1	35	GLU	HG2	H	2.376	0.000	2
387	1	35	GLU	HG3	H	2.134	0.000	2
388	1	35	GLU	C	C	176.895	0.000	1
389	1	35	GLU	CA	C	57.040	0.000	1
390	1	35	GLU	CB	C	31.501	0.000	1
391	1	35	GLU	CG	C	36.299	0.056	1
392	1	35	GLU	N	N	116.107	0.003	1
393	1	36	CYS	H	H	7.378	0.004	1
394	1	36	CYS	HA	H	4.767	0.000	1
395	1	36	CYS	HB2	H	3.390	0.001	2
396	1	36	CYS	HB3	H	2.410	0.002	2
397	1	36	CYS	C	C	175.875	0.000	1
398	1	36	CYS	CA	C	54.848	0.000	1
399	1	36	CYS	CB	C	37.697	0.029	1
400	1	36	CYS	N	N	118.020	0.001	1
401	1	37	CYS	H	H	10.026	0.000	1
402	1	37	CYS	HA	H	4.446	0.000	1
403	1	37	CYS	HB2	H	2.048	0.000	2
404	1	37	CYS	HB3	H	3.236	0.000	2
405	1	37	CYS	C	C	173.265	0.000	1
406	1	37	CYS	CA	C	54.933	0.000	1
407	1	37	CYS	CB	C	39.216	0.008	1
408	1	37	CYS	N	N	124.805	0.040	1
409	1	38	LYS	H	H	8.673	0.002	1
410	1	38	LYS	HA	H	4.276	0.000	1
411	1	38	LYS	HB2	H	1.590	0.000	2
412	1	38	LYS	HB3	H	1.766	0.000	2
413	1	38	LYS	HG2	H	1.408	0.000	2
414	1	38	LYS	HG3	H	1.321	0.000	2
415	1	38	LYS	C	C	176.758	0.000	1
416	1	38	LYS	CA	C	54.826	0.000	1
417	1	38	LYS	CB	C	34.549	0.000	1
418	1	38	LYS	CG	C	25.716	0.000	1
419	1	38	LYS	N	N	120.797	0.002	1
420	1	39	ALA	H	H	8.515	0.002	1
421	1	39	ALA	HA	H	4.033	0.000	1
422	1	39	ALA	HB1	H	1.202	0.000	1
423	1	39	ALA	HB2	H	1.202	0.000	1
424	1	39	ALA	HB3	H	1.202	0.000	1
425	1	39	ALA	C	C	176.607	0.000	1
426	1	39	ALA	CA	C	51.836	0.000	1
427	1	39	ALA	CB	C	20.385	0.001	1
428	1	39	ALA	N	N	121.879	0.007	1
429	1	40	ASP	H	H	8.024	0.004	1
430	1	40	ASP	HA	H	4.244	0.000	1
431	1	40	ASP	HB2	H	2.550	0.000	2
432	1	40	ASP	HB3	H	2.622	0.000	2
433	1	40	ASP	C	C	176.595	0.000	1
434	1	40	ASP	CA	C	56.599	0.000	1
435	1	40	ASP	CB	C	38.513	0.000	1
436	1	40	ASP	N	N	120.135	0.002	1
437	1	41	ASP	H	H	8.511	0.003	1
438	1	41	ASP	HA	H	4.826	0.000	1
439	1	41	ASP	HB2	H	3.090	0.000	2
440	1	41	ASP	HB3	H	2.616	0.000	2
441	1	41	ASP	C	C	175.836	0.000	1
442	1	41	ASP	CA	C	51.757	0.000	1
443	1	41	ASP	CB	C	39.390	0.018	1
444	1	41	ASP	N	N	117.567	0.015	1
445	1	42	GLN	H	H	8.270	0.004	1
446	1	42	GLN	HA	H	4.594	0.000	1
447	1	42	GLN	HB2	H	2.348	0.001	2
448	1	42	GLN	HB3	H	1.802	0.000	2
449	1	42	GLN	HG2	H	2.508	0.000	2
450	1	42	GLN	HG3	H	2.384	0.000	2
451	1	42	GLN	C	C	176.498	0.000	1
452	1	42	GLN	CA	C	56.797	0.000	1
453	1	42	GLN	CB	C	29.006	0.032	1
454	1	42	GLN	CG	C	35.096	0.030	1
455	1	42	GLN	N	N	121.347	0.005	1
456	1	43	LYS	H	H	8.041	0.002	1
457	1	43	LYS	HA	H	4.203	0.000	1
458	1	43	LYS	HB2	H	1.822	0.000	2
459	1	43	LYS	HB3	H	1.822	0.000	2
460	1	43	LYS	HG2	H	1.387	0.000	2
461	1	43	LYS	HG3	H	1.283	0.000	2
462	1	43	LYS	HD2	H	1.574	0.000	2
463	1	43	LYS	HD3	H	1.551	0.000	2
464	1	43	LYS	HE2	H	2.886	0.000	2
465	1	43	LYS	HE3	H	2.886	0.000	2
466	1	43	LYS	C	C	178.181	0.000	1
467	1	43	LYS	CA	C	57.685	0.000	1
468	1	43	LYS	CB	C	32.371	0.000	1
469	1	43	LYS	CG	C	25.011	0.000	1
470	1	43	LYS	CD	C	29.058	0.019	1
471	1	43	LYS	CE	C	42.051	0.000	1
472	1	43	LYS	N	N	118.711	0.002	1
473	1	44	THR	H	H	7.249	0.003	1
474	1	44	THR	HA	H	3.686	0.005	1
475	1	44	THR	HB	H	3.203	0.002	1
476	1	44	THR	HG21	H	0.361	0.000	1
477	1	44	THR	HG22	H	0.361	0.000	1
478	1	44	THR	HG23	H	0.361	0.000	1
479	1	44	THR	C	C	174.258	0.000	1
480	1	44	THR	CA	C	64.212	0.000	1
481	1	44	THR	CB	C	69.033	0.000	1
482	1	44	THR	CG2	C	21.960	0.000	1
483	1	44	THR	N	N	114.815	0.003	1
484	1	45	TYR	H	H	7.558	0.003	1
485	1	45	TYR	HA	H	5.198	0.000	1
486	1	45	TYR	HB2	H	2.700	0.000	2
487	1	45	TYR	HB3	H	2.546	0.000	2
488	1	45	TYR	HD1	H	7.063	0.000	1
489	1	45	TYR	HD2	H	7.063	0.000	1
490	1	45	TYR	HE1	H	6.761	0.000	1
491	1	45	TYR	HE2	H	6.761	0.000	1
492	1	45	TYR	C	C	174.519	0.000	1
493	1	45	TYR	CA	C	57.274	0.000	1
494	1	45	TYR	CB	C	41.442	0.000	1
495	1	45	TYR	CD2	C	133.970	0.003	1
496	1	45	TYR	CE1	C	118.424	0.049	1
497	1	45	TYR	N	N	118.832	0.008	1
498	1	46	SER	H	H	9.066	0.001	1
499	1	46	SER	HA	H	4.739	0.001	1
500	1	46	SER	HB2	H	3.729	0.000	2
501	1	46	SER	HB3	H	3.729	0.000	2
502	1	46	SER	C	C	172.770	0.000	1
503	1	46	SER	CA	C	56.271	0.000	1
504	1	46	SER	CB	C	65.566	0.001	1
505	1	46	SER	N	N	116.036	0.006	1
506	1	47	SER	H	H	8.064	0.000	1
507	1	47	SER	HA	H	5.226	0.001	1
508	1	47	SER	HB2	H	3.597	0.000	2
509	1	47	SER	HB3	H	3.597	0.000	2
510	1	47	SER	C	C	173.773	0.000	1
511	1	47	SER	CA	C	56.102	0.000	1
512	1	47	SER	CB	C	66.266	0.000	1
513	1	47	SER	N	N	115.742	0.000	1
514	1	48	GLY	H	H	7.309	0.003	1
515	1	48	GLY	HA2	H	3.728	0.000	2
516	1	48	GLY	HA3	H	3.553	0.000	2
517	1	48	GLY	C	C	168.296	0.000	1
518	1	48	GLY	CA	C	45.441	0.000	1
519	1	48	GLY	N	N	107.064	0.003	1
520	1	49	CYS	H	H	8.307	0.003	1
521	1	49	CYS	HA	H	4.970	0.000	1
522	1	49	CYS	HB2	H	2.495	0.000	2
523	1	49	CYS	HB3	H	2.563	0.000	2
524	1	49	CYS	C	C	173.424	0.000	1
525	1	49	CYS	CA	C	54.764	0.000	1
526	1	49	CYS	CB	C	42.451	0.012	1
527	1	49	CYS	N	N	118.652	0.021	1
528	1	50	ALA	H	H	8.696	0.002	1
529	1	50	ALA	HA	H	4.754	0.006	1
530	1	50	ALA	HB1	H	1.392	0.002	1
531	1	50	ALA	HB2	H	1.392	0.002	1
532	1	50	ALA	HB3	H	1.392	0.002	1
533	1	50	ALA	C	C	176.727	0.000	1
534	1	50	ALA	CA	C	51.474	0.000	1
535	1	50	ALA	CB	C	23.099	0.000	1
536	1	50	ALA	N	N	128.688	0.003	1
537	1	51	GLN	H	H	8.726	0.003	1
538	1	51	GLN	HA	H	4.602	0.001	1
539	1	51	GLN	HB2	H	1.759	0.003	2
540	1	51	GLN	HB3	H	1.756	0.000	2
541	1	51	GLN	HG2	H	2.123	0.000	2
542	1	51	GLN	HG3	H	2.042	0.000	2
543	1	51	GLN	C	C	175.406	0.000	1
544	1	51	GLN	CA	C	56.550	0.000	1
545	1	51	GLN	CB	C	29.898	0.000	1
546	1	51	GLN	CG	C	34.403	0.028	1
547	1	51	GLN	N	N	120.857	0.018	1
548	1	52	THR	H	H	9.095	0.001	1
549	1	52	THR	HA	H	4.700	0.001	1
550	1	52	THR	HB	H	3.955	0.000	1
551	1	52	THR	HG21	H	1.012	0.000	1
552	1	52	THR	HG22	H	1.012	0.000	1
553	1	52	THR	HG23	H	1.012	0.000	1
554	1	52	THR	C	C	172.183	0.000	1
555	1	52	THR	CA	C	60.903	0.001	1
556	1	52	THR	CB	C	70.905	0.000	1
557	1	52	THR	CG2	C	19.761	0.000	1
558	1	52	THR	N	N	120.172	0.000	1
559	1	53	TRP	H	H	8.750	0.002	1
560	1	53	TRP	HA	H	3.957	0.001	1
561	1	53	TRP	HB2	H	2.937	0.000	2
562	1	53	TRP	HB3	H	2.776	0.000	2
563	1	53	TRP	HD1	H	6.664	0.000	1
564	1	53	TRP	HE1	H	9.954	0.000	1
565	1	53	TRP	HE3	H	5.712	0.001	1
566	1	53	TRP	HZ2	H	7.183	0.000	1
567	1	53	TRP	HZ3	H	6.539	0.000	1
568	1	53	TRP	HH2	H	6.866	0.001	1
569	1	53	TRP	C	C	175.553	0.000	1
570	1	53	TRP	CA	C	58.327	0.058	1
571	1	53	TRP	CB	C	29.601	0.000	1
572	1	53	TRP	CD1	C	126.764	0.006	1
573	1	53	TRP	CE3	C	120.072	0.024	1
574	1	53	TRP	CZ2	C	113.791	0.011	1
575	1	53	TRP	CZ3	C	121.586	0.060	1
576	1	53	TRP	CH2	C	124.634	0.019	1
577	1	53	TRP	N	N	126.769	0.001	1
578	1	53	TRP	NE1	N	128.365	0.000	1
579	1	54	SER	H	H	7.680	0.003	1
580	1	54	SER	HA	H	4.470	0.000	1
581	1	54	SER	HB2	H	3.484	0.000	2
582	1	54	SER	HB3	H	3.484	0.000	2
583	1	54	SER	C	C	174.318	0.000	1
584	1	54	SER	CA	C	55.075	0.000	1
585	1	54	SER	CB	C	63.719	0.001	1
586	1	54	SER	N	N	122.459	0.007	1
587	1	55	ALA	H	H	8.679	0.003	1
588	1	55	ALA	HA	H	3.831	0.000	1
589	1	55	ALA	HB1	H	1.407	0.000	1
590	1	55	ALA	HB2	H	1.407	0.000	1
591	1	55	ALA	HB3	H	1.407	0.000	1
592	1	55	ALA	C	C	179.897	0.000	1
593	1	55	ALA	CA	C	54.625	0.000	1
594	1	55	ALA	CB	C	18.480	0.001	1
595	1	55	ALA	N	N	131.817	0.007	1
596	1	56	MET	H	H	8.053	0.004	1
597	1	56	MET	HA	H	4.066	0.000	1
598	1	56	MET	HB2	H	1.875	0.000	2
599	1	56	MET	HB3	H	1.818	0.000	2
600	1	56	MET	HG2	H	2.475	0.000	2
601	1	56	MET	HG3	H	2.394	0.000	2
602	1	56	MET	C	C	177.440	0.000	1
603	1	56	MET	CA	C	57.766	0.000	1
604	1	56	MET	CB	C	32.081	0.000	1
605	1	56	MET	CG	C	32.105	0.003	1
606	1	56	MET	N	N	115.996	0.007	1
607	1	57	GLU	H	H	7.345	0.005	1
608	1	57	GLU	HA	H	4.130	0.004	1
609	1	57	GLU	HB2	H	1.424	0.000	2
610	1	57	GLU	HB3	H	1.890	0.000	2
611	1	57	GLU	HG2	H	2.123	0.000	2
612	1	57	GLU	HG3	H	2.123	0.000	2
613	1	57	GLU	C	C	176.637	0.000	1
614	1	57	GLU	CA	C	55.764	0.000	1
615	1	57	GLU	CB	C	28.879	0.003	1
616	1	57	GLU	CG	C	33.881	0.000	1
617	1	57	GLU	N	N	115.242	0.006	1
618	1	58	GLY	H	H	7.723	0.003	1
619	1	58	GLY	HA2	H	3.383	0.000	2
620	1	58	GLY	HA3	H	3.735	0.000	2
621	1	58	GLY	C	C	173.844	0.000	1
622	1	58	GLY	CA	C	46.145	0.029	1
623	1	58	GLY	N	N	109.063	0.005	1
624	1	59	GLY	H	H	6.495	0.002	1
625	1	59	GLY	HA2	H	3.479	0.000	2
626	1	59	GLY	HA3	H	3.030	0.000	2
627	1	59	GLY	C	C	171.140	0.000	1
628	1	59	GLY	CA	C	44.528	0.001	1
629	1	59	GLY	N	N	105.253	0.005	1
630	1	60	PHE	H	H	8.373	0.003	1
631	1	60	PHE	HA	H	4.787	0.001	1
632	1	60	PHE	HB2	H	2.776	0.000	2
633	1	60	PHE	HB3	H	2.726	0.000	2
634	1	60	PHE	HD1	H	7.136	0.001	1
635	1	60	PHE	HD2	H	7.136	0.001	1
636	1	60	PHE	HE1	H	7.389	0.001	1
637	1	60	PHE	HE2	H	7.389	0.001	1
638	1	60	PHE	HZ	H	7.217	0.000	1
639	1	60	PHE	C	C	176.489	0.000	1
640	1	60	PHE	CA	C	59.087	0.000	1
641	1	60	PHE	CB	C	40.496	0.005	1
642	1	60	PHE	CD1	C	131.861	0.000	1
643	1	60	PHE	CE1	C	131.699	0.007	1
644	1	60	PHE	CZ	C	130.299	0.006	1
645	1	60	PHE	N	N	118.280	0.011	1
646	1	61	VAL	H	H	8.965	0.002	1
647	1	61	VAL	HA	H	4.422	0.002	1
648	1	61	VAL	HB	H	1.988	0.006	1
649	1	61	VAL	HG11	H	0.647	0.000	2
650	1	61	VAL	HG12	H	0.647	0.000	2
651	1	61	VAL	HG13	H	0.647	0.000	2
652	1	61	VAL	HG21	H	0.721	0.000	2
653	1	61	VAL	HG22	H	0.721	0.000	2
654	1	61	VAL	HG23	H	0.721	0.000	2
655	1	61	VAL	C	C	174.857	0.000	1
656	1	61	VAL	CA	C	59.958	0.000	1
657	1	61	VAL	CB	C	35.315	0.000	1
658	1	61	VAL	CG1	C	19.482	0.000	1
659	1	61	VAL	CG2	C	21.450	0.000	1
660	1	61	VAL	N	N	119.328	0.005	1
661	1	62	ARG	H	H	8.419	0.003	1
662	1	62	ARG	HA	H	4.687	0.004	1
663	1	62	ARG	HB2	H	1.800	0.000	2
664	1	62	ARG	HB3	H	1.800	0.000	2
665	1	62	ARG	HG2	H	1.484	0.000	2
666	1	62	ARG	HG3	H	1.257	0.000	2
667	1	62	ARG	HD2	H	3.067	0.000	2
668	1	62	ARG	HD3	H	3.031	0.000	2
669	1	62	ARG	C	C	176.543	0.000	1
670	1	62	ARG	CA	C	56.409	0.000	1
671	1	62	ARG	CB	C	31.274	0.000	1
672	1	62	ARG	CG	C	28.620	0.020	1
673	1	62	ARG	CD	C	43.712	0.000	1
674	1	62	ARG	N	N	124.189	0.007	1
675	1	63	GLU	H	H	8.416	0.005	1
676	1	63	GLU	HA	H	5.215	0.000	1
677	1	63	GLU	HB2	H	1.719	0.000	2
678	1	63	GLU	HB3	H	1.578	0.000	2
679	1	63	GLU	HG2	H	2.050	0.000	2
680	1	63	GLU	HG3	H	1.958	0.000	2
681	1	63	GLU	C	C	176.955	0.000	1
682	1	63	GLU	CA	C	54.113	0.000	1
683	1	63	GLU	CB	C	34.671	0.003	1
684	1	63	GLU	CG	C	33.672	0.006	1
685	1	63	GLU	N	N	121.715	0.001	1
686	1	64	CYS	H	H	8.360	0.002	1
687	1	64	CYS	HA	H	5.378	0.004	1
688	1	64	CYS	HB2	H	3.100	0.001	2
689	1	64	CYS	HB3	H	2.797	0.000	2
690	1	64	CYS	C	C	175.003	0.000	1
691	1	64	CYS	CA	C	54.835	0.000	1
692	1	64	CYS	CB	C	38.425	0.000	1
693	1	64	CYS	N	N	120.930	0.016	1
694	1	65	TYR	H	H	8.600	0.002	1
695	1	65	TYR	HA	H	5.333	0.000	1
696	1	65	TYR	HB2	H	2.805	0.000	2
697	1	65	TYR	HB3	H	2.896	0.000	2
698	1	65	TYR	HD1	H	6.746	0.000	1
699	1	65	TYR	HD2	H	6.746	0.000	1
700	1	65	TYR	HE1	H	6.497	0.000	1
701	1	65	TYR	HE2	H	6.497	0.000	1
702	1	65	TYR	C	C	173.856	0.000	1
703	1	65	TYR	CA	C	56.010	0.000	1
704	1	65	TYR	CB	C	42.509	0.012	1
705	1	65	TYR	CD2	C	133.954	0.011	1
706	1	65	TYR	CE2	C	117.479	0.000	1
707	1	65	TYR	N	N	117.985	0.003	1
708	1	66	ILE	H	H	8.532	0.002	1
709	1	66	ILE	HA	H	4.694	0.000	1
710	1	66	ILE	HB	H	1.413	0.000	1
711	1	66	ILE	HG12	H	1.339	0.000	2
712	1	66	ILE	HG13	H	0.740	0.000	2
713	1	66	ILE	HG21	H	0.628	0.000	1
714	1	66	ILE	HG22	H	0.628	0.000	1
715	1	66	ILE	HG23	H	0.628	0.000	1
716	1	66	ILE	HD11	H	0.056	0.000	1
717	1	66	ILE	HD12	H	0.056	0.000	1
718	1	66	ILE	HD13	H	0.056	0.000	1
719	1	66	ILE	C	C	174.776	0.000	1
720	1	66	ILE	CA	C	61.651	0.000	1
721	1	66	ILE	CB	C	41.103	0.000	1
722	1	66	ILE	CG1	C	28.006	0.000	1
723	1	66	ILE	CG2	C	19.719	0.000	1
724	1	66	ILE	CD1	C	12.811	0.001	1
725	1	66	ILE	N	N	120.653	0.001	1
726	1	67	CYS	H	H	9.205	0.002	1
727	1	67	CYS	HA	H	4.966	0.000	1
728	1	67	CYS	HB2	H	3.036	0.000	2
729	1	67	CYS	HB3	H	3.036	0.000	2
730	1	67	CYS	C	C	172.828	0.000	1
731	1	67	CYS	CA	C	53.886	0.000	1
732	1	67	CYS	CB	C	45.189	0.035	1
733	1	67	CYS	N	N	122.570	0.001	1
734	1	68	ALA	H	H	9.099	0.002	1
735	1	68	ALA	HA	H	4.576	0.000	1
736	1	68	ALA	HB1	H	1.373	0.000	1
737	1	68	ALA	HB2	H	1.373	0.000	1
738	1	68	ALA	HB3	H	1.373	0.000	1
739	1	68	ALA	C	C	177.664	0.000	1
740	1	68	ALA	CA	C	52.344	0.001	1
741	1	68	ALA	CB	C	18.305	0.000	1
742	1	68	ALA	N	N	126.893	0.000	1
743	1	69	VAL	H	H	8.122	0.003	1
744	1	69	VAL	HA	H	3.738	0.000	1
745	1	69	VAL	HB	H	1.885	0.000	1
746	1	69	VAL	HG21	H	0.796	0.000	2
747	1	69	VAL	HG22	H	0.796	0.000	2
748	1	69	VAL	HG23	H	0.796	0.000	2
749	1	69	VAL	C	C	177.182	0.000	1
750	1	69	VAL	CA	C	64.804	0.000	1
751	1	69	VAL	CB	C	31.909	0.000	1
752	1	69	VAL	CG2	C	21.244	0.000	1
753	1	69	VAL	N	N	123.230	0.010	1
754	1	70	GLU	H	H	8.389	0.002	1
755	1	70	GLU	HA	H	4.178	0.001	1
756	1	70	GLU	HB2	H	2.071	0.008	2
757	1	70	GLU	HB3	H	1.889	0.008	2
758	1	70	GLU	HG2	H	2.314	0.000	2
759	1	70	GLU	HG3	H	2.314	0.000	2
760	1	70	GLU	C	C	176.032	0.000	1
761	1	70	GLU	CA	C	56.534	0.000	1
762	1	70	GLU	CB	C	27.992	0.000	1
763	1	70	GLU	CG	C	33.875	0.000	1
764	1	70	GLU	N	N	117.730	0.005	1
765	1	71	SER	H	H	7.819	0.003	1
766	1	71	SER	HA	H	4.382	0.000	1
767	1	71	SER	HB2	H	3.934	0.002	2
768	1	71	SER	HB3	H	3.936	0.000	2
769	1	71	SER	C	C	175.068	0.000	1
770	1	71	SER	CA	C	58.279	0.000	1
771	1	71	SER	CB	C	64.481	0.001	1
772	1	71	SER	N	N	114.469	0.004	1
773	1	72	SER	H	H	8.407	0.003	1
774	1	72	SER	HA	H	4.317	0.001	1
775	1	72	SER	HB2	H	3.917	0.001	2
776	1	72	SER	HB3	H	3.863	0.001	2
777	1	72	SER	C	C	174.598	0.000	1
778	1	72	SER	CA	C	59.500	0.000	1
779	1	72	SER	CB	C	63.349	0.000	1
780	1	72	SER	N	N	117.731	0.008	1
781	1	73	MET	H	H	8.027	0.002	1
782	1	73	MET	HA	H	4.442	0.001	1
783	1	73	MET	HB2	H	2.068	0.000	2
784	1	73	MET	HB3	H	1.823	0.000	2
785	1	73	MET	HG2	H	2.478	0.000	2
786	1	73	MET	HG3	H	2.391	0.000	2
787	1	73	MET	C	C	174.889	0.000	1
788	1	73	MET	CA	C	55.280	0.000	1
789	1	73	MET	CB	C	32.807	0.003	1
790	1	73	MET	CG	C	32.279	0.001	1
791	1	73	MET	N	N	119.375	0.017	1
792	1	74	CYS	H	H	7.725	0.003	1
793	1	74	CYS	HA	H	4.394	0.000	1
794	1	74	CYS	HB2	H	2.910	0.000	2
795	1	74	CYS	HB3	H	2.770	0.000	2
796	1	74	CYS	CA	C	56.283	0.000	1
797	1	74	CYS	CB	C	41.324	0.028	1
798	1	74	CYS	N	N	123.155	0.010	1

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.683 ppm	internal	indirect	0.2514425
¹H	water	protons	4.683 ppm	internal	direct	1.0
¹⁵N	water	protons	4.683 ppm	internal	indirect	0.1013291

Referencing offset: -0.14 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.683 ppm	internal	indirect	0.2514425
¹H	water	protons	4.683 ppm	internal	direct	1.0
¹⁵N	water	protons	4.683 ppm	internal	indirect	0.1013291

Referencing offset: -0.14 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.683 ppm	internal	indirect	0.2514425
¹H	water	protons	4.683 ppm	internal	direct	1.0
¹⁵N	water	protons	4.683 ppm	internal	indirect	0.1013291

Referencing offset: 0.05 ppm, Outliers: 3 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.683 ppm	internal	indirect	0.2514425
¹H	water	protons	4.683 ppm	internal	direct	1.0
¹⁵N	water	protons	4.683 ppm	internal	indirect	0.1013291

Referencing offset: 0.18 ppm, Outliers: 1 Detail

Release date

2017-10-19

Citation

Structural venomics reveals evolution of a complex venom by duplication and diversification of an ancient peptide-encoding gene
Pineda, S.S., Chin, Y.K., Undheim, E., Senff, S., Mobli, M., Dauly, C., Escoubas, P., Nicholson, G.M., Kaas, Q., Guo, S., Herzig, V., Mattick, J.S., King, G.F.
Proc. Natl. Acad. Sci. U. S. A. (2020), 117, 11399-11408, PubMed 32398368 , DOI 10.1073/pnas.1914536117 , Abstract

Related entities 1. U21-hexatoxin-Hi1a, : 1 : 19 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC