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BMRB: 34757

8B4R

Antimicrobial peptide capitellacin from polychaeta Capitella teleta in DPC (dodecylphosphocholine) micelles, dimeric form

Authors

Mironov, P.A., Reznikova, O.V., Paramonov, A.S., Shenkarev, Z.O.

Assembly

BRICHOS domain-containing protein

Entity

1. BRICHOS domain-containing protein (polymer, Thiol state: all disulfide bound), 20 monomers, 2383.847 × 2 Da Detail

SPRVCIRVCR NGVCYRRCWG

Total weight

4767.694 Da

Max. entity weight

2383.847 Da

Entity Connection

disulfide 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS5:SG	1:CYS18:SG
2	disulfide	sing	1:CYS9:SG	1:CYS14:SG
3	disulfide	sing	1:CYS5:SG	1:CYS18:SG
4	disulfide	sing	1:CYS9:SG	1:CYS14:SG

Source organism

Capitella teleta

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 268, ¹³C: 96, ¹⁵N: 21 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	SER	HA	H	4.283	0.020	1
2	1	1	SER	HB2	H	4.028	0.020	2
3	1	1	SER	HB3	H	3.876	0.020	2
4	1	1	SER	CB	C	63.022	0.400	1
5	1	2	PRO	HA	H	4.751	0.020	1
6	1	2	PRO	HB2	H	2.203	0.020	2
7	1	2	PRO	HB3	H	1.810	0.020	2
8	1	2	PRO	HG2	H	1.962	0.020	2
9	1	2	PRO	HG3	H	1.962	0.020	2
10	1	2	PRO	HD2	H	3.832	0.020	2
11	1	2	PRO	HD3	H	3.740	0.020	2
12	1	2	PRO	CB	C	32.727	0.400	1
13	1	2	PRO	CG	C	27.541	0.400	1
14	1	2	PRO	CD	C	50.639	0.400	1
15	1	3	ARG	H	H	8.257	0.020	1
16	1	3	ARG	HA	H	4.770	0.020	1
17	1	3	ARG	HB2	H	1.822	0.020	2
18	1	3	ARG	HB3	H	1.883	0.020	2
19	1	3	ARG	HG3	H	1.689	0.020	2
20	1	3	ARG	HD2	H	3.244	0.020	2
21	1	3	ARG	HD3	H	3.244	0.020	2
22	1	3	ARG	HE	H	7.061	0.020	1
23	1	3	ARG	CB	C	33.350	0.400	1
24	1	3	ARG	CG	C	27.461	0.400	1
25	1	3	ARG	CD	C	43.691	0.400	1
26	1	3	ARG	NE	N	88.236	0.400	1
27	1	4	VAL	H	H	8.387	0.020	1
28	1	4	VAL	HA	H	5.351	0.020	1
29	1	4	VAL	HB	H	2.206	0.020	1
30	1	4	VAL	HG11	H	0.981	0.020	2
31	1	4	VAL	HG12	H	0.981	0.020	2
32	1	4	VAL	HG13	H	0.981	0.020	2
33	1	4	VAL	HG21	H	1.088	0.020	2
34	1	4	VAL	HG22	H	1.088	0.020	2
35	1	4	VAL	HG23	H	1.088	0.020	2
36	1	4	VAL	CA	C	60.610	0.400	1
37	1	4	VAL	CB	C	35.931	0.400	1
38	1	4	VAL	CG1	C	21.333	0.400	2
39	1	4	VAL	CG2	C	21.301	0.400	2
40	1	5	CYS	H	H	9.191	0.020	1
41	1	5	CYS	HA	H	5.876	0.020	1
42	1	5	CYS	HB2	H	2.905	0.020	2
43	1	5	CYS	HB3	H	2.835	0.020	2
44	1	5	CYS	CA	C	55.897	0.400	1
45	1	5	CYS	CB	C	49.472	0.400	1
46	1	5	CYS	N	N	123.060	0.400	1
47	1	6	ILE	H	H	9.197	0.020	1
48	1	6	ILE	HA	H	5.245	0.020	1
49	1	6	ILE	HB	H	1.820	0.020	1
50	1	6	ILE	HG12	H	1.212	0.020	2
51	1	6	ILE	HG13	H	1.867	0.020	2
52	1	6	ILE	HG21	H	1.085	0.020	1
53	1	6	ILE	HG22	H	1.085	0.020	1
54	1	6	ILE	HG23	H	1.085	0.020	1
55	1	6	ILE	HD11	H	0.930	0.020	1
56	1	6	ILE	HD12	H	0.930	0.020	1
57	1	6	ILE	HD13	H	0.930	0.020	1
58	1	6	ILE	CA	C	59.565	0.400	1
59	1	6	ILE	CB	C	42.822	0.400	1
60	1	6	ILE	CG1	C	28.455	0.400	1
61	1	6	ILE	CG2	C	17.172	0.400	1
62	1	6	ILE	CD1	C	14.298	0.400	1
63	1	6	ILE	N	N	119.726	0.400	1
64	1	7	ARG	H	H	8.912	0.020	1
65	1	7	ARG	HA	H	5.587	0.020	1
66	1	7	ARG	HB2	H	1.600	0.020	2
67	1	7	ARG	HB3	H	1.516	0.020	2
68	1	7	ARG	HG2	H	1.438	0.020	2
69	1	7	ARG	HG3	H	1.482	0.020	2
70	1	7	ARG	HD2	H	3.044	0.020	2
71	1	7	ARG	HD3	H	3.044	0.020	2
72	1	7	ARG	HE	H	6.941	0.020	1
73	1	7	ARG	CB	C	34.738	0.400	1
74	1	7	ARG	CG	C	27.723	0.400	1
75	1	7	ARG	CD	C	44.148	0.400	1
76	1	7	ARG	N	N	125.541	0.400	1
77	1	7	ARG	NE	N	88.417	0.400	1
78	1	8	VAL	H	H	9.195	0.020	1
79	1	8	VAL	HA	H	5.330	0.020	1
80	1	8	VAL	HB	H	2.060	0.020	1
81	1	8	VAL	HG11	H	0.975	0.020	2
82	1	8	VAL	HG12	H	0.975	0.020	2
83	1	8	VAL	HG13	H	0.975	0.020	2
84	1	8	VAL	HG21	H	1.069	0.020	2
85	1	8	VAL	HG22	H	1.069	0.020	2
86	1	8	VAL	HG23	H	1.069	0.020	2
87	1	8	VAL	CB	C	35.232	0.400	1
88	1	8	VAL	CG1	C	21.370	0.400	2
89	1	8	VAL	CG2	C	21.951	0.400	2
90	1	8	VAL	N	N	126.889	0.400	1
91	1	9	CYS	H	H	9.100	0.020	1
92	1	9	CYS	HA	H	5.802	0.020	1
93	1	9	CYS	HB2	H	3.116	0.020	1
94	1	9	CYS	HB3	H	2.760	0.020	1
95	1	9	CYS	CA	C	55.578	0.400	1
96	1	9	CYS	CB	C	49.127	0.400	1
97	1	9	CYS	N	N	124.103	0.400	1
98	1	10	ARG	H	H	9.024	0.020	1
99	1	10	ARG	HA	H	4.518	0.020	1
100	1	10	ARG	HB2	H	1.846	0.020	2
101	1	10	ARG	HB3	H	1.696	0.020	2
102	1	10	ARG	HG2	H	1.653	0.020	2
103	1	10	ARG	HG3	H	1.542	0.020	2
104	1	10	ARG	HD2	H	3.133	0.020	2
105	1	10	ARG	HD3	H	3.133	0.020	2
106	1	10	ARG	HE	H	7.719	0.020	1
107	1	10	ARG	CB	C	33.287	0.400	1
108	1	10	ARG	CG	C	27.491	0.400	1
109	1	10	ARG	CD	C	43.124	0.400	1
110	1	10	ARG	N	N	121.972	0.400	1
111	1	11	ASN	H	H	9.543	0.020	1
112	1	11	ASN	HA	H	4.380	0.020	1
113	1	11	ASN	HB2	H	3.124	0.020	2
114	1	11	ASN	HB3	H	2.799	0.020	2
115	1	11	ASN	HD21	H	7.609	0.020	2
116	1	11	ASN	HD22	H	6.858	0.020	2
117	1	11	ASN	CB	C	37.534	0.400	1
118	1	11	ASN	ND2	N	112.351	0.400	1
119	1	12	GLY	H	H	8.593	0.020	1
120	1	12	GLY	HA2	H	4.153	0.020	2
121	1	12	GLY	HA3	H	3.594	0.020	2
122	1	12	GLY	CA	C	45.566	0.400	1
123	1	12	GLY	N	N	104.109	0.400	1
124	1	13	VAL	H	H	7.726	0.020	1
125	1	13	VAL	HA	H	4.202	0.020	1
126	1	13	VAL	HB	H	2.056	0.020	1
127	1	13	VAL	HG11	H	0.908	0.020	2
128	1	13	VAL	HG12	H	0.908	0.020	2
129	1	13	VAL	HG13	H	0.908	0.020	2
130	1	13	VAL	HG21	H	0.781	0.020	2
131	1	13	VAL	HG22	H	0.781	0.020	2
132	1	13	VAL	HG23	H	0.781	0.020	2
133	1	13	VAL	CA	C	61.655	0.400	1
134	1	13	VAL	CB	C	33.882	0.400	1
135	1	13	VAL	CG1	C	20.878	0.400	2
136	1	13	VAL	CG2	C	21.357	0.400	2
137	1	13	VAL	N	N	122.169	0.400	1
138	1	14	CYS	H	H	8.291	0.020	1
139	1	14	CYS	HA	H	5.703	0.020	1
140	1	14	CYS	HB2	H	2.504	0.020	1
141	1	14	CYS	HB3	H	2.892	0.020	1
142	1	14	CYS	CA	C	55.208	0.400	1
143	1	14	CYS	CB	C	48.315	0.400	1
144	1	14	CYS	N	N	121.762	0.400	1
145	1	15	TYR	H	H	9.223	0.020	1
146	1	15	TYR	HA	H	4.744	0.020	1
147	1	15	TYR	HB2	H	2.953	0.020	2
148	1	15	TYR	HB3	H	2.799	0.020	2
149	1	15	TYR	HD1	H	7.063	0.020	1
150	1	15	TYR	HD2	H	7.063	0.020	1
151	1	15	TYR	HE1	H	6.710	0.020	1
152	1	15	TYR	HE2	H	6.710	0.020	1
153	1	15	TYR	CB	C	41.794	0.400	1
154	1	15	TYR	CD1	C	133.203	0.400	3
155	1	15	TYR	CE2	C	118.076	0.400	3
156	1	15	TYR	N	N	123.161	0.400	1
157	1	16	ARG	H	H	8.531	0.020	1
158	1	16	ARG	HA	H	5.609	0.020	1
159	1	16	ARG	HB2	H	1.707	0.020	2
160	1	16	ARG	HB3	H	1.497	0.020	2
161	1	16	ARG	HG2	H	1.417	0.020	2
162	1	16	ARG	HG3	H	1.535	0.020	2
163	1	16	ARG	HD2	H	3.012	0.020	2
164	1	16	ARG	HD3	H	3.012	0.020	2
165	1	16	ARG	HE	H	6.864	0.020	1
166	1	16	ARG	CA	C	54.380	0.400	1
167	1	16	ARG	CB	C	34.643	0.400	1
168	1	16	ARG	CG	C	27.725	0.400	1
169	1	16	ARG	CD	C	44.050	0.400	1
170	1	16	ARG	N	N	123.785	0.400	1
171	1	16	ARG	NE	N	88.372	0.400	1
172	1	17	ARG	H	H	8.634	0.020	1
173	1	17	ARG	HA	H	4.343	0.020	1
174	1	17	ARG	HB2	H	1.464	0.020	2
175	1	17	ARG	HB3	H	1.266	0.020	2
176	1	17	ARG	HG2	H	1.012	0.020	2
177	1	17	ARG	HG3	H	1.186	0.020	2
178	1	17	ARG	HD2	H	2.982	0.020	2
179	1	17	ARG	HD3	H	2.982	0.020	2
180	1	17	ARG	HE	H	7.322	0.020	1
181	1	17	ARG	CB	C	34.821	0.400	1
182	1	17	ARG	CG	C	27.278	0.400	1
183	1	17	ARG	CD	C	43.121	0.400	1
184	1	17	ARG	N	N	124.612	0.400	1
185	1	17	ARG	NE	N	84.979	0.400	1
186	1	18	CYS	H	H	8.002	0.020	1
187	1	18	CYS	HA	H	5.807	0.020	1
188	1	18	CYS	HB2	H	2.907	0.020	2
189	1	18	CYS	HB3	H	2.907	0.020	2
190	1	18	CYS	CB	C	49.207	0.400	1
191	1	18	CYS	N	N	119.650	0.400	1
192	1	19	TRP	H	H	9.716	0.020	1
193	1	19	TRP	HA	H	4.808	0.020	1
194	1	19	TRP	HB2	H	3.048	0.020	1
195	1	19	TRP	HB3	H	3.243	0.020	1
196	1	19	TRP	HD1	H	7.362	0.020	1
197	1	19	TRP	HE1	H	10.344	0.020	1
198	1	19	TRP	HE3	H	7.557	0.020	1
199	1	19	TRP	HZ2	H	7.260	0.020	1
200	1	19	TRP	HZ3	H	6.818	0.020	1
201	1	19	TRP	HH2	H	6.878	0.020	1
202	1	19	TRP	CB	C	33.848	0.400	1
203	1	19	TRP	CD1	C	127.288	0.400	1
204	1	19	TRP	CE3	C	121.110	0.400	1
205	1	19	TRP	CZ2	C	113.733	0.400	1
206	1	19	TRP	CZ3	C	121.367	0.400	1
207	1	19	TRP	CH2	C	123.006	0.400	1
208	1	19	TRP	N	N	122.742	0.400	1
209	1	19	TRP	NE1	N	129.935	0.400	1
210	1	20	GLY	H	H	8.598	0.020	1
211	1	20	GLY	HA2	H	4.152	0.020	2
212	1	20	GLY	HA3	H	3.561	0.020	2
213	1	20	GLY	CA	C	45.613	0.400	1
214	1	20	GLY	N	N	116.018	0.400	1
215	1	1	SER	HA	H	4.378	0.020	1
216	1	1	SER	HB2	H	3.991	0.020	2
217	1	1	SER	HB3	H	3.906	0.020	2
218	1	1	SER	CA	C	56.964	0.400	1
219	1	1	SER	CB	C	62.045	0.400	1
220	1	2	PRO	HA	H	4.279	0.020	1
221	1	2	PRO	HB2	H	2.318	0.020	2
222	1	2	PRO	HB3	H	2.318	0.020	2
223	1	2	PRO	HG2	H	2.037	0.020	2
224	1	2	PRO	HG3	H	1.919	0.020	2
225	1	2	PRO	HD2	H	3.577	0.020	2
226	1	2	PRO	HD3	H	3.504	0.020	2
227	1	2	PRO	CB	C	30.893	0.400	1
228	1	2	PRO	CG	C	24.433	0.400	1
229	1	2	PRO	CD	C	48.050	0.400	1
230	1	3	ARG	H	H	8.218	0.020	1
231	1	3	ARG	HA	H	4.748	0.020	1
232	1	3	ARG	HB2	H	1.748	0.020	2
233	1	3	ARG	HB3	H	1.884	0.020	2
234	1	3	ARG	HG2	H	1.664	0.020	2
235	1	3	ARG	HG3	H	1.664	0.020	2
236	1	3	ARG	HD2	H	3.192	0.020	2
237	1	3	ARG	HD3	H	3.192	0.020	2
238	1	3	ARG	CB	C	33.384	0.400	1
239	1	3	ARG	CG	C	27.461	0.400	1
240	1	3	ARG	CD	C	43.672	0.400	1
241	1	4	VAL	H	H	8.387	0.020	1
242	1	4	VAL	HA	H	4.445	0.020	1
243	1	4	VAL	HB	H	2.089	0.020	1
244	1	4	VAL	HG11	H	0.999	0.020	2
245	1	4	VAL	HG12	H	0.999	0.020	2
246	1	4	VAL	HG13	H	0.999	0.020	2
247	1	4	VAL	HG21	H	1.078	0.020	2
248	1	4	VAL	HG22	H	1.078	0.020	2
249	1	4	VAL	HG23	H	1.078	0.020	2
250	1	4	VAL	CB	C	33.837	0.400	1
251	1	4	VAL	CG1	C	21.928	0.400	2
252	1	4	VAL	CG2	C	21.639	0.400	2
253	1	5	CYS	H	H	8.435	0.020	1
254	1	5	CYS	HA	H	5.875	0.020	1
255	1	5	CYS	HB2	H	2.837	0.020	2
256	1	5	CYS	HB3	H	2.997	0.020	2
257	1	5	CYS	CB	C	49.242	0.400	1
258	1	6	ILE	H	H	8.970	0.020	1
259	1	6	ILE	HA	H	5.242	0.020	1
260	1	6	ILE	HB	H	1.859	0.020	1
261	1	6	ILE	HG12	H	1.826	0.020	2
262	1	6	ILE	HG13	H	1.826	0.020	2
263	1	6	ILE	HG21	H	0.992	0.020	1
264	1	6	ILE	HG22	H	0.992	0.020	1
265	1	6	ILE	HG23	H	0.992	0.020	1
266	1	6	ILE	HD11	H	0.930	0.020	1
267	1	6	ILE	HD12	H	0.930	0.020	1
268	1	6	ILE	HD13	H	0.930	0.020	1
269	1	6	ILE	CB	C	41.923	0.400	1
270	1	6	ILE	CG1	C	31.791	0.400	1
271	1	6	ILE	CG2	C	18.127	0.400	1
272	1	6	ILE	CD1	C	13.934	0.400	1
273	1	7	ARG	H	H	8.180	0.020	1
274	1	7	ARG	HA	H	5.387	0.020	1
275	1	7	ARG	HB3	H	1.515	0.020	2
276	1	7	ARG	HG2	H	1.473	0.020	2
277	1	7	ARG	HG3	H	1.430	0.020	2
278	1	7	ARG	HD2	H	3.052	0.020	2
279	1	7	ARG	HD3	H	3.052	0.020	2
280	1	7	ARG	CB	C	34.811	0.400	1
281	1	7	ARG	CG	C	27.437	0.400	1
282	1	7	ARG	CD	C	44.097	0.400	1
283	1	8	VAL	H	H	8.777	0.020	1
284	1	8	VAL	HA	H	5.333	0.020	1
285	1	8	VAL	HB	H	1.996	0.020	1
286	1	8	VAL	HG11	H	0.968	0.020	2
287	1	8	VAL	HG12	H	0.968	0.020	2
288	1	8	VAL	HG13	H	0.968	0.020	2
289	1	8	VAL	HG21	H	1.049	0.020	2
290	1	8	VAL	HG22	H	1.049	0.020	2
291	1	8	VAL	HG23	H	1.049	0.020	2
292	1	8	VAL	CB	C	35.256	0.400	1
293	1	8	VAL	CG1	C	20.960	0.400	2
294	1	8	VAL	CG2	C	21.386	0.400	2
295	1	9	CYS	H	H	8.752	0.020	1
296	1	9	CYS	HA	H	5.806	0.020	1
297	1	9	CYS	HB2	H	3.127	0.020	1
298	1	9	CYS	HB3	H	2.729	0.020	1
299	1	9	CYS	CB	C	49.211	0.400	1
300	1	10	ARG	H	H	9.048	0.020	1
301	1	10	ARG	HA	H	4.513	0.020	1
302	1	10	ARG	HB2	H	1.836	0.020	2
303	1	10	ARG	HB3	H	1.710	0.020	2
304	1	10	ARG	HG2	H	1.653	0.020	2
305	1	10	ARG	HG3	H	1.539	0.020	2
306	1	10	ARG	CB	C	33.490	0.400	1
307	1	10	ARG	CG	C	27.578	0.400	1
308	1	11	ASN	H	H	9.492	0.020	1
309	1	11	ASN	HA	H	4.430	0.020	1
310	1	11	ASN	HB2	H	3.120	0.020	2
311	1	11	ASN	HB3	H	2.766	0.020	2
312	1	11	ASN	CB	C	37.706	0.400	1
313	1	12	GLY	H	H	8.626	0.020	1
314	1	12	GLY	HA2	H	4.121	0.020	2
315	1	12	GLY	HA3	H	3.544	0.020	2
316	1	12	GLY	CA	C	46.323	0.400	1
317	1	13	VAL	H	H	7.789	0.020	1
318	1	13	VAL	HA	H	4.194	0.020	1
319	1	13	VAL	HB	H	2.051	0.020	1
320	1	13	VAL	HG11	H	0.777	0.020	2
321	1	13	VAL	HG12	H	0.777	0.020	2
322	1	13	VAL	HG13	H	0.777	0.020	2
323	1	13	VAL	HG21	H	0.907	0.020	2
324	1	13	VAL	HG22	H	0.907	0.020	2
325	1	13	VAL	HG23	H	0.907	0.020	2
326	1	13	VAL	CB	C	33.911	0.400	1
327	1	13	VAL	CG1	C	21.435	0.400	2
328	1	13	VAL	CG2	C	21.359	0.400	2
329	1	14	CYS	H	H	8.295	0.020	1
330	1	14	CYS	HA	H	5.480	0.020	1
331	1	14	CYS	HB2	H	2.503	0.020	1
332	1	14	CYS	HB3	H	2.912	0.020	1
333	1	14	CYS	CB	C	48.304	0.400	1
334	1	15	TYR	H	H	9.171	0.020	1
335	1	15	TYR	HA	H	4.738	0.020	1
336	1	15	TYR	HB2	H	2.937	0.020	2
337	1	15	TYR	HB3	H	2.789	0.020	2
338	1	15	TYR	HD1	H	7.048	0.020	1
339	1	15	TYR	HD2	H	7.048	0.020	1
340	1	15	TYR	HE1	H	6.695	0.020	1
341	1	15	TYR	HE2	H	6.695	0.020	1
342	1	15	TYR	CB	C	41.770	0.400	1
343	1	16	ARG	H	H	8.400	0.020	1
344	1	16	ARG	HA	H	5.427	0.020	1
345	1	16	ARG	HB2	H	1.546	0.020	2
346	1	16	ARG	HB3	H	1.696	0.020	2
347	1	16	ARG	HG2	H	1.415	0.020	2
348	1	16	ARG	HG3	H	1.519	0.020	2
349	1	16	ARG	HD2	H	3.059	0.020	2
350	1	16	ARG	HD3	H	3.059	0.020	2
351	1	16	ARG	CB	C	34.603	0.400	1
352	1	16	ARG	CG	C	27.837	0.400	1
353	1	16	ARG	CD	C	43.112	0.400	1
354	1	17	ARG	H	H	8.467	0.020	1
355	1	17	ARG	HA	H	4.343	0.020	1
356	1	17	ARG	HB2	H	1.449	0.020	2
357	1	17	ARG	HB3	H	1.257	0.020	2
358	1	17	ARG	HG2	H	1.009	0.020	2
359	1	17	ARG	HG3	H	1.201	0.020	2
360	1	17	ARG	HD2	H	2.996	0.020	2
361	1	17	ARG	HD3	H	2.996	0.020	2
362	1	17	ARG	HE	H	7.394	0.020	1
363	1	17	ARG	CB	C	34.834	0.400	1
364	1	17	ARG	CG	C	27.376	0.400	1
365	1	17	ARG	CD	C	43.094	0.400	1
366	1	18	CYS	H	H	8.250	0.020	1
367	1	18	CYS	HA	H	5.715	0.020	1
368	1	18	CYS	HB2	H	2.934	0.020	2
369	1	18	CYS	HB3	H	2.934	0.020	2
370	1	18	CYS	CB	C	49.247	0.400	1
371	1	19	TRP	H	H	9.290	0.020	1
372	1	19	TRP	HA	H	4.812	0.020	1
373	1	19	TRP	HB2	H	3.042	0.020	1
374	1	19	TRP	HB3	H	3.248	0.020	1
375	1	19	TRP	HD1	H	7.357	0.020	1
376	1	19	TRP	HE1	H	10.227	0.020	1
377	1	19	TRP	HE3	H	7.501	0.020	1
378	1	19	TRP	HZ2	H	7.260	0.020	1
379	1	19	TRP	HZ3	H	6.878	0.020	1
380	1	19	TRP	HH2	H	6.800	0.020	1
381	1	19	TRP	CB	C	33.006	0.400	1
382	1	20	GLY	H	H	8.319	0.020	1
383	1	20	GLY	HA2	H	4.070	0.020	2
384	1	20	GLY	HA3	H	3.481	0.020	2
385	1	20	GLY	CA	C	46.364	0.400	1

Release date

2022-10-25

Citation

Antimicrobial peptide capitellacin from polychaeta Capitella teleta in DPC (dodecylphosphocholine) micelles, dimeric form
Mironov, P.A., Paramonov, A.S., Reznikova, O.V., Shenkarev, Z.O.

Related entities 1. BRICHOS domain-containing protein, : 1 : 2 : 12 entities Detail

Experiments performed 5 experiments Detail

#	Name	Isotope labeling	Concentration
1	capitellacin	natural abundance	2 mg/mL
2	DPC	natural abundance	168 mM
3	D2O	[U-99% 2H]	5 % v/v

#	Name	Isotope labeling	Concentration
1	capitellacin	natural abundance	2 mg/mL
2	DPC	natural abundance	168 mM
3	D2O	[U-99% 2H]	5 % v/v

#	Name	Isotope labeling	Concentration
1	capitellacin	natural abundance	2 mg/mL
2	DPC	natural abundance	168 mM
3	D2O	[U-99% 2H]	5 % v/v

#	Name	Isotope labeling	Concentration
1	capitellacin	natural abundance	2 mg/mL
2	DPC	natural abundance	168 mM
3	D2O	[U-99% 2H]	5 % v/v

#	Name	Isotope labeling	Concentration
1	capitellacin	natural abundance	2 mg/mL
2	DPC	natural abundance	168 mM
3	D2O	[U-99% 2H]	5 % v/v

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34757_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	OK

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:5:CYS:SG	1:18:CYS:SG	oxidized, CA 55.897, CB 49.472 ppm	oxidized, CB 49.207 ppm	n/a
1:9:CYS:SG	1:14:CYS:SG	oxidized, CA 55.578, CB 49.127 ppm	oxidized, CA 55.208, CB 48.315 ppm	n/a
2:5:CYS:SG	2:18:CYS:SG	oxidized, CB 49.242 ppm	oxidized, CB 49.247 ppm	n/a
2:9:CYS:SG	2:14:CYS:SG	oxidized, CB 49.211 ppm	oxidized, CB 48.304 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr34757_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	385		100.0 (chain: 1, length: 20)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 20, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 268
  - ¹³C chemical shifts: 96
  - ¹⁵N chemical shifts: 21
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	124	122	98.4
¹³C chemical shifts	88	55	62.5
¹⁵N chemical shifts	26	21	80.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	41	40	97.6
¹³C chemical shifts	40	9	22.5
¹⁵N chemical shifts	19	15	78.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	83	82	98.8
¹³C chemical shifts	48	46	95.8
¹⁵N chemical shifts	7	6	85.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	8	100.0
¹³C chemical shifts	8	8	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	10	10	100.0
¹³C chemical shifts	9	7	77.8
¹⁵N chemical shifts	1	1	100.0

Keywords ANTIMICROBIAL PEPTIDE, ANTIMICROBIAL PROTEIN, BETA-HAIRPIN, DIMER, PROTEIN

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BMRB: 34757

Related entities 1. BRICHOS domain-containing protein, : 1 : 2 : 12 entities Detail

Experiments performed 5 experiments Detail

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Chemical shift validation 3 contents Detail