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BMRB: 34612

2NB0

PAF-D19S in 50 v/v % DMSO-water solution

Authors

Czajlik, A., Batta, G.

Assembly

Pc24g00380 protein

Entity

1. Pc24g00380 protein (polymer, Thiol state: all disulfide bound), 55 monomers, 6221.981 Da Detail

AKYTGKCTKS KNECKYKNSA GKDTFIKCPK FDNKKCTKDN NKCTVDTYNN AVDCD

Formula weight

6221.981 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS7:SG	1:CYS36:SG
2	disulfide	sing	1:CYS14:SG	1:CYS43:SG
3	disulfide	sing	1:CYS28:SG	1:CYS54:SG

Source organism

Penicillium rubens Wisconsin 54-1255

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 310, ¹⁵N: 60 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	ALA	HA	H	3.861	0.020	1
2	1	1	ALA	HB1	H	1.255	0.020	1
3	1	1	ALA	HB2	H	1.255	0.020	1
4	1	1	ALA	HB3	H	1.255	0.020	1
5	1	2	LYS	H	H	8.406	0.020	1
6	1	2	LYS	HA	H	5.275	0.020	1
7	1	2	LYS	HB2	H	1.493	0.020	1
8	1	2	LYS	HG2	H	1.165	0.020	2
9	1	2	LYS	HG3	H	1.288	0.020	2
10	1	2	LYS	N	N	120.143	0.100	1
11	1	3	TYR	H	H	8.840	0.020	1
12	1	3	TYR	HA	H	4.821	0.020	1
13	1	3	TYR	HB2	H	2.893	0.020	2
14	1	3	TYR	HB3	H	2.046	0.020	2
15	1	3	TYR	HD1	H	6.991	0.020	1
16	1	3	TYR	HD2	H	6.991	0.020	1
17	1	3	TYR	HE1	H	6.712	0.020	1
18	1	3	TYR	HE2	H	6.712	0.020	1
19	1	3	TYR	N	N	121.502	0.100	1
20	1	4	THR	H	H	8.798	0.020	1
21	1	4	THR	HA	H	5.083	0.020	1
22	1	4	THR	HB	H	4.029	0.020	1
23	1	4	THR	HG21	H	1.291	0.020	1
24	1	4	THR	HG22	H	1.291	0.020	1
25	1	4	THR	HG23	H	1.291	0.020	1
26	1	4	THR	N	N	116.697	0.100	1
27	1	5	GLY	H	H	9.022	0.020	1
28	1	5	GLY	HA2	H	4.586	0.020	2
29	1	5	GLY	HA3	H	4.034	0.020	2
30	1	5	GLY	N	N	114.398	0.100	1
31	1	6	LYS	H	H	8.581	0.020	1
32	1	6	LYS	HA	H	5.364	0.020	1
33	1	6	LYS	HB2	H	1.611	0.020	1
34	1	6	LYS	HG2	H	1.340	0.020	2
35	1	6	LYS	HG3	H	1.377	0.020	2
36	1	6	LYS	N	N	119.862	0.100	1
37	1	7	CYS	H	H	9.629	0.020	1
38	1	7	CYS	HA	H	6.279	0.020	1
39	1	7	CYS	HB2	H	2.916	0.020	2
40	1	7	CYS	HB3	H	3.422	0.020	2
41	1	7	CYS	N	N	121.209	0.100	1
42	1	8	THR	H	H	8.864	0.020	1
43	1	8	THR	HA	H	4.792	0.020	1
44	1	8	THR	HB	H	4.046	0.020	1
45	1	8	THR	HG21	H	1.274	0.020	1
46	1	8	THR	HG22	H	1.274	0.020	1
47	1	8	THR	HG23	H	1.274	0.020	1
48	1	8	THR	N	N	114.897	0.100	1
49	1	9	LYS	H	H	9.110	0.020	1
50	1	9	LYS	HA	H	3.559	0.020	1
51	1	9	LYS	HB2	H	1.714	0.020	2
52	1	9	LYS	HB3	H	1.304	0.020	2
53	1	9	LYS	HG2	H	1.111	0.020	2
54	1	9	LYS	HG3	H	1.261	0.020	2
55	1	9	LYS	HD2	H	1.498	0.020	1
56	1	9	LYS	N	N	129.453	0.100	1
57	1	10	SER	H	H	9.339	0.020	1
58	1	10	SER	HA	H	3.970	0.020	1
59	1	10	SER	HB2	H	3.864	0.020	2
60	1	10	SER	HB3	H	3.776	0.020	2
61	1	10	SER	N	N	115.673	0.100	1
62	1	11	LYS	H	H	6.654	0.020	1
63	1	11	LYS	HA	H	4.192	0.020	1
64	1	11	LYS	HB2	H	1.742	0.020	2
65	1	11	LYS	HB3	H	1.393	0.020	2
66	1	11	LYS	HG2	H	1.273	0.020	2
67	1	11	LYS	HG3	H	1.185	0.020	2
68	1	11	LYS	N	N	115.000	0.100	1
69	1	12	ASN	H	H	7.734	0.020	1
70	1	12	ASN	HA	H	4.537	0.020	1
71	1	12	ASN	HB2	H	3.227	0.020	2
72	1	12	ASN	HB3	H	2.230	0.020	2
73	1	12	ASN	HD21	H	7.122	0.020	1
74	1	12	ASN	HD22	H	6.210	0.020	1
75	1	12	ASN	N	N	120.855	0.100	1
76	1	12	ASN	ND2	N	110.447	0.100	1
77	1	13	GLU	H	H	7.319	0.020	1
78	1	13	GLU	HA	H	4.918	0.020	1
79	1	13	GLU	HB2	H	1.685	0.020	2
80	1	13	GLU	HB3	H	1.796	0.020	2
81	1	13	GLU	HG2	H	2.057	0.020	2
82	1	13	GLU	HG3	H	1.931	0.020	2
83	1	13	GLU	N	N	114.775	0.100	1
84	1	14	CYS	H	H	9.683	0.020	1
85	1	14	CYS	HA	H	4.661	0.020	1
86	1	14	CYS	HB2	H	2.862	0.020	2
87	1	14	CYS	HB3	H	2.619	0.020	2
88	1	14	CYS	N	N	123.033	0.100	1
89	1	15	LYS	H	H	8.756	0.020	1
90	1	15	LYS	HA	H	4.981	0.020	1
91	1	15	LYS	HB2	H	1.764	0.020	2
92	1	15	LYS	HB3	H	1.510	0.020	2
93	1	15	LYS	HG2	H	0.462	0.020	2
94	1	15	LYS	HG3	H	0.706	0.020	2
95	1	15	LYS	HD2	H	1.473	0.020	2
96	1	15	LYS	HD3	H	1.400	0.020	2
97	1	15	LYS	HE2	H	2.600	0.020	1
98	1	15	LYS	N	N	130.592	0.100	1
99	1	16	TYR	H	H	8.807	0.020	1
100	1	16	TYR	HA	H	4.937	0.020	1
101	1	16	TYR	HB2	H	2.650	0.020	2
102	1	16	TYR	HB3	H	2.413	0.020	2
103	1	16	TYR	HD1	H	6.400	0.020	1
104	1	16	TYR	HD2	H	6.400	0.020	1
105	1	16	TYR	HE1	H	5.922	0.020	1
106	1	16	TYR	HE2	H	5.922	0.020	1
107	1	16	TYR	N	N	124.177	0.100	1
108	1	17	LYS	H	H	8.427	0.020	1
109	1	17	LYS	HA	H	4.516	0.020	1
110	1	17	LYS	HB2	H	1.686	0.020	2
111	1	17	LYS	HB3	H	1.403	0.020	2
112	1	17	LYS	HG2	H	1.208	0.020	1
113	1	17	LYS	N	N	120.553	0.100	1
114	1	18	ASN	H	H	7.834	0.020	1
115	1	18	ASN	HA	H	4.143	0.020	1
116	1	18	ASN	HB2	H	3.422	0.020	2
117	1	18	ASN	HB3	H	2.566	0.020	2
118	1	18	ASN	HD21	H	6.972	0.020	1
119	1	18	ASN	HD22	H	7.511	0.020	1
120	1	18	ASN	N	N	120.748	0.100	1
121	1	18	ASN	ND2	N	111.951	0.100	1
122	1	19	SER	H	H	8.223	0.020	1
123	1	19	SER	HA	H	4.175	0.020	1
124	1	19	SER	N	N	112.577	0.100	1
125	1	20	ALA	H	H	7.430	0.020	1
126	1	20	ALA	HA	H	4.442	0.020	1
127	1	20	ALA	HB1	H	1.375	0.020	1
128	1	20	ALA	HB2	H	1.375	0.020	1
129	1	20	ALA	HB3	H	1.375	0.020	1
130	1	20	ALA	N	N	121.641	0.100	1
131	1	21	GLY	H	H	8.265	0.020	1
132	1	21	GLY	HA2	H	4.066	0.020	2
133	1	21	GLY	HA3	H	3.457	0.020	2
134	1	21	GLY	N	N	106.271	0.100	1
135	1	22	LYS	H	H	7.496	0.020	1
136	1	22	LYS	HA	H	4.339	0.020	1
137	1	22	LYS	HB2	H	1.599	0.020	2
138	1	22	LYS	HB3	H	1.462	0.020	2
139	1	22	LYS	HG2	H	1.291	0.020	2
140	1	22	LYS	HG3	H	1.197	0.020	2
141	1	22	LYS	N	N	119.267	0.100	1
142	1	23	ASP	H	H	8.627	0.020	1
143	1	23	ASP	HA	H	4.340	0.020	1
144	1	23	ASP	HB2	H	2.382	0.020	2
145	1	23	ASP	HB3	H	1.960	0.020	2
146	1	23	ASP	N	N	126.540	0.100	1
147	1	24	THR	H	H	8.687	0.020	1
148	1	24	THR	HA	H	4.110	0.020	1
149	1	24	THR	HB	H	2.603	0.020	1
150	1	24	THR	HG21	H	0.745	0.020	1
151	1	24	THR	HG22	H	0.745	0.020	1
152	1	24	THR	HG23	H	0.745	0.020	1
153	1	24	THR	N	N	120.697	0.100	1
154	1	25	PHE	H	H	8.226	0.020	1
155	1	25	PHE	HA	H	5.486	0.020	1
156	1	25	PHE	HB2	H	2.764	0.020	2
157	1	25	PHE	HB3	H	2.685	0.020	2
158	1	25	PHE	HD1	H	7.026	0.020	1
159	1	25	PHE	HD2	H	7.026	0.020	1
160	1	25	PHE	HE1	H	7.182	0.020	1
161	1	25	PHE	HE2	H	7.182	0.020	1
162	1	25	PHE	N	N	121.342	0.100	1
163	1	26	ILE	H	H	8.966	0.020	1
164	1	26	ILE	HA	H	4.608	0.020	1
165	1	26	ILE	HB	H	1.843	0.020	1
166	1	26	ILE	HG12	H	1.397	0.020	1
167	1	26	ILE	HG21	H	0.846	0.020	1
168	1	26	ILE	HG22	H	0.846	0.020	1
169	1	26	ILE	HG23	H	0.846	0.020	1
170	1	26	ILE	HD11	H	0.830	0.020	1
171	1	26	ILE	HD12	H	0.830	0.020	1
172	1	26	ILE	HD13	H	0.830	0.020	1
173	1	26	ILE	N	N	120.344	0.100	1
174	1	27	LYS	H	H	8.528	0.020	1
175	1	27	LYS	HA	H	4.243	0.020	1
176	1	27	LYS	HB2	H	2.007	0.020	2
177	1	27	LYS	HB3	H	1.767	0.020	2
178	1	27	LYS	HG2	H	1.637	0.020	1
179	1	27	LYS	HD2	H	1.723	0.020	1
180	1	27	LYS	HE2	H	3.050	0.020	1
181	1	27	LYS	N	N	126.697	0.100	1
182	1	28	CYS	H	H	8.288	0.020	1
183	1	28	CYS	HA	H	4.554	0.020	1
184	1	28	CYS	HB2	H	3.153	0.020	2
185	1	28	CYS	HB3	H	2.777	0.020	2
186	1	28	CYS	N	N	117.855	0.100	1
187	1	29	PRO	HA	H	4.361	0.020	1
188	1	29	PRO	HB2	H	2.439	0.020	2
189	1	29	PRO	HB3	H	1.646	0.020	2
190	1	29	PRO	HG2	H	2.238	0.020	2
191	1	29	PRO	HG3	H	2.164	0.020	2
192	1	29	PRO	HD2	H	3.736	0.020	2
193	1	29	PRO	HD3	H	3.638	0.020	2
194	1	30	LYS	H	H	8.240	0.020	1
195	1	30	LYS	HA	H	4.028	0.020	1
196	1	30	LYS	HB2	H	1.608	0.020	2
197	1	30	LYS	HB3	H	1.419	0.020	2
198	1	30	LYS	HG2	H	1.080	0.020	1
199	1	30	LYS	HD2	H	1.504	0.020	1
200	1	30	LYS	HE2	H	2.812	0.020	1
201	1	30	LYS	N	N	117.257	0.100	1
202	1	31	PHE	H	H	6.693	0.020	1
203	1	31	PHE	HA	H	4.556	0.020	1
204	1	31	PHE	HB2	H	3.411	0.020	2
205	1	31	PHE	HB3	H	2.623	0.020	2
206	1	31	PHE	HD1	H	7.275	0.020	1
207	1	31	PHE	HD2	H	7.275	0.020	1
208	1	31	PHE	HE1	H	7.445	0.020	1
209	1	31	PHE	HE2	H	7.445	0.020	1
210	1	31	PHE	N	N	116.035	0.100	1
211	1	32	ASP	H	H	8.883	0.020	1
212	1	32	ASP	HA	H	4.191	0.020	1
213	1	32	ASP	HB2	H	2.538	0.020	1
214	1	32	ASP	N	N	121.949	0.100	1
215	1	33	ASN	H	H	8.486	0.020	1
216	1	33	ASN	HA	H	4.555	0.020	1
217	1	33	ASN	HB2	H	2.978	0.020	2
218	1	33	ASN	HB3	H	2.783	0.020	2
219	1	33	ASN	HD21	H	7.616	0.020	1
220	1	33	ASN	HD22	H	6.917	0.020	1
221	1	33	ASN	N	N	112.686	0.100	1
222	1	33	ASN	ND2	N	111.987	0.100	1
223	1	34	LYS	H	H	7.597	0.020	1
224	1	34	LYS	HA	H	4.817	0.020	1
225	1	34	LYS	HB2	H	2.225	0.020	2
226	1	34	LYS	HB3	H	1.538	0.020	2
227	1	34	LYS	HG2	H	1.455	0.020	1
228	1	34	LYS	N	N	117.370	0.100	1
229	1	35	LYS	H	H	7.003	0.020	1
230	1	35	LYS	HA	H	4.551	0.020	1
231	1	35	LYS	HB2	H	1.712	0.020	1
232	1	35	LYS	HG2	H	0.863	0.020	2
233	1	35	LYS	HG3	H	1.254	0.020	2
234	1	35	LYS	HD2	H	1.459	0.020	1
235	1	35	LYS	HE2	H	2.802	0.020	1
236	1	35	LYS	N	N	116.819	0.100	1
237	1	36	CYS	H	H	8.569	0.020	1
238	1	36	CYS	HA	H	4.811	0.020	1
239	1	36	CYS	HB2	H	3.225	0.020	2
240	1	36	CYS	HB3	H	3.008	0.020	2
241	1	36	CYS	N	N	117.262	0.100	1
242	1	37	THR	H	H	9.999	0.020	1
243	1	37	THR	HA	H	4.196	0.020	1
244	1	37	THR	HG21	H	1.186	0.020	1
245	1	37	THR	HG22	H	1.186	0.020	1
246	1	37	THR	HG23	H	1.186	0.020	1
247	1	37	THR	N	N	121.583	0.100	1
248	1	38	LYS	H	H	7.279	0.020	1
249	1	38	LYS	HA	H	4.185	0.020	1
250	1	38	LYS	HB2	H	1.702	0.020	2
251	1	38	LYS	HB3	H	1.580	0.020	2
252	1	38	LYS	HG2	H	1.393	0.020	1
253	1	38	LYS	N	N	121.276	0.100	1
254	1	39	ASP	H	H	8.815	0.020	1
255	1	39	ASP	HA	H	4.585	0.020	1
256	1	39	ASP	HB2	H	2.522	0.020	2
257	1	39	ASP	HB3	H	2.455	0.020	2
258	1	39	ASP	N	N	124.871	0.100	1
259	1	40	ASN	H	H	9.399	0.020	1
260	1	40	ASN	HA	H	4.218	0.020	1
261	1	40	ASN	HB2	H	3.207	0.020	2
262	1	40	ASN	HB3	H	3.018	0.020	2
263	1	40	ASN	HD21	H	7.527	0.020	1
264	1	40	ASN	HD22	H	7.001	0.020	1
265	1	40	ASN	N	N	112.529	0.100	1
266	1	40	ASN	ND2	N	113.129	0.100	1
267	1	41	ASN	H	H	7.714	0.020	1
268	1	41	ASN	HA	H	4.696	0.020	1
269	1	41	ASN	HB2	H	3.340	0.020	2
270	1	41	ASN	HB3	H	2.949	0.020	2
271	1	41	ASN	HD21	H	6.210	0.020	1
272	1	41	ASN	HD22	H	7.794	0.020	1
273	1	41	ASN	N	N	119.227	0.100	1
274	1	41	ASN	ND2	N	110.427	0.100	1
275	1	42	LYS	H	H	8.644	0.020	1
276	1	42	LYS	HA	H	4.496	0.020	1
277	1	42	LYS	HB2	H	1.751	0.020	1
278	1	42	LYS	HG2	H	1.280	0.020	1
279	1	42	LYS	HD2	H	1.599	0.020	1
280	1	42	LYS	N	N	119.810	0.100	1
281	1	43	CYS	H	H	7.601	0.020	1
282	1	43	CYS	HA	H	5.290	0.020	1
283	1	43	CYS	HB2	H	3.712	0.020	2
284	1	43	CYS	HB3	H	2.976	0.020	2
285	1	43	CYS	N	N	113.858	0.100	1
286	1	44	THR	H	H	8.941	0.020	1
287	1	44	THR	HA	H	5.270	0.020	1
288	1	44	THR	HB	H	3.849	0.020	1
289	1	44	THR	HG21	H	1.070	0.020	1
290	1	44	THR	HG22	H	1.070	0.020	1
291	1	44	THR	HG23	H	1.070	0.020	1
292	1	44	THR	N	N	113.779	0.100	1
293	1	45	VAL	H	H	8.659	0.020	1
294	1	45	VAL	HA	H	4.514	0.020	1
295	1	45	VAL	HB	H	1.250	0.020	1
296	1	45	VAL	HG11	H	0.442	0.020	2
297	1	45	VAL	HG12	H	0.442	0.020	2
298	1	45	VAL	HG13	H	0.442	0.020	2
299	1	45	VAL	HG21	H	0.342	0.020	2
300	1	45	VAL	HG22	H	0.342	0.020	2
301	1	45	VAL	HG23	H	0.342	0.020	2
302	1	45	VAL	N	N	122.629	0.100	1
303	1	46	ASP	H	H	8.806	0.020	1
304	1	46	ASP	HA	H	5.313	0.020	1
305	1	46	ASP	HB2	H	3.276	0.020	2
306	1	46	ASP	HB3	H	2.316	0.020	2
307	1	46	ASP	N	N	126.356	0.100	1
308	1	47	THR	H	H	9.016	0.020	1
309	1	47	THR	HA	H	4.139	0.020	1
310	1	47	THR	HB	H	4.529	0.020	1
311	1	47	THR	HG21	H	1.211	0.020	1
312	1	47	THR	HG22	H	1.211	0.020	1
313	1	47	THR	HG23	H	1.211	0.020	1
314	1	47	THR	N	N	114.443	0.100	1
315	1	48	TYR	H	H	8.868	0.020	1
316	1	48	TYR	HA	H	4.385	0.020	1
317	1	48	TYR	HB2	H	2.999	0.020	2
318	1	48	TYR	HB3	H	2.926	0.020	2
319	1	48	TYR	HD1	H	7.015	0.020	1
320	1	48	TYR	HD2	H	7.015	0.020	1
321	1	48	TYR	HE1	H	6.742	0.020	1
322	1	48	TYR	HE2	H	6.742	0.020	1
323	1	48	TYR	N	N	122.726	0.100	1
324	1	49	ASN	H	H	7.623	0.020	1
325	1	49	ASN	HA	H	4.424	0.020	1
326	1	49	ASN	HB2	H	2.646	0.020	2
327	1	49	ASN	HB3	H	2.465	0.020	2
328	1	49	ASN	HD21	H	7.963	0.020	1
329	1	49	ASN	HD22	H	6.872	0.020	1
330	1	49	ASN	N	N	112.195	0.100	1
331	1	49	ASN	ND2	N	111.483	0.100	1
332	1	50	ASN	H	H	7.810	0.020	1
333	1	50	ASN	HA	H	4.219	0.020	1
334	1	50	ASN	HB2	H	3.021	0.020	2
335	1	50	ASN	HB3	H	2.635	0.020	2
336	1	50	ASN	HD21	H	7.421	0.020	1
337	1	50	ASN	HD22	H	6.617	0.020	1
338	1	50	ASN	N	N	115.325	0.100	1
339	1	50	ASN	ND2	N	110.081	0.001	1
340	1	51	ALA	H	H	7.747	0.020	1
341	1	51	ALA	HA	H	4.493	0.020	1
342	1	51	ALA	HB1	H	1.279	0.020	1
343	1	51	ALA	HB2	H	1.279	0.020	1
344	1	51	ALA	HB3	H	1.279	0.020	1
345	1	51	ALA	N	N	118.928	0.100	1
346	1	52	VAL	H	H	8.198	0.020	1
347	1	52	VAL	HA	H	4.870	0.020	1
348	1	52	VAL	HB	H	1.872	0.020	1
349	1	52	VAL	HG11	H	0.978	0.020	2
350	1	52	VAL	HG12	H	0.978	0.020	2
351	1	52	VAL	HG13	H	0.978	0.020	2
352	1	52	VAL	HG21	H	0.904	0.020	2
353	1	52	VAL	HG22	H	0.904	0.020	2
354	1	52	VAL	HG23	H	0.904	0.020	2
355	1	52	VAL	N	N	123.184	0.100	1
356	1	53	ASP	H	H	8.647	0.020	1
357	1	53	ASP	HA	H	4.877	0.020	1
358	1	53	ASP	HB2	H	2.577	0.020	2
359	1	53	ASP	HB3	H	2.357	0.020	2
360	1	53	ASP	N	N	125.186	0.100	1
361	1	54	CYS	H	H	8.028	0.020	1
362	1	54	CYS	HA	H	4.702	0.020	1
363	1	54	CYS	HB2	H	3.479	0.020	2
364	1	54	CYS	HB3	H	3.352	0.020	2
365	1	54	CYS	N	N	122.063	0.100	1
366	1	55	ASP	H	H	7.566	0.020	1
367	1	55	ASP	HA	H	4.606	0.020	1
368	1	55	ASP	HB2	H	2.733	0.020	2
369	1	55	ASP	HB3	H	2.581	0.020	2
370	1	55	ASP	N	N	124.932	0.100	1

Release date

2021-04-13

Citation

DMSO-Induced Unfolding of the Antifungal Disulfide Protein PAF and Its Inactive Variant: A Combined NMR and DSC Study
Czajlik, A., Batta, A., Kerner, K., Fizil, A., Hajdu, D., Raics, M., Kover, K.E., Batta, G.
Int. J. Mol. Sci. (2023), 24, 1208-1208, PubMed 36674720 , DOI 10.3390/ijms24021208 , Abstract

Related entities 1. Pc24g00380 protein, : 1 : 1 : 7 : 15 entities Detail

Experiments performed 7 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 50% H2O/50% DMSO, Pressure 1 (±0.01) atm, Temperature 298 (±1) K, pH 4.5 (±0.05), Details 20 mM [U-100% 2H] acetic acid, 50 % v/v H2O, 50 % v/v [U-100% 2H] DMSO, 1.7 mM [U-100% 15N] PAF D19S, 50% H2O/50% DMSO

#	Name	Isotope labeling	Concentration
1	acetic acid	[U-100% 2H]	20 mM
2	H2O	natural abundance	50 % v/v
3	DMSO	[U-100% 2H]	50 % v/v
4	PAF D19S	[U-100% 15N]	1.7 mM

2 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	acetic acid	[U-100% 2H]	20 mM
2	H2O	natural abundance	50 % v/v
3	DMSO	[U-100% 2H]	50 % v/v
4	PAF D19S	[U-100% 15N]	1.7 mM

3 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	acetic acid	[U-100% 2H]	20 mM
2	H2O	natural abundance	50 % v/v
3	DMSO	[U-100% 2H]	50 % v/v
4	PAF D19S	[U-100% 15N]	1.7 mM

4 3D HNHA

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	acetic acid	[U-100% 2H]	20 mM
2	H2O	natural abundance	50 % v/v
3	DMSO	[U-100% 2H]	50 % v/v
4	PAF D19S	[U-100% 15N]	1.7 mM

5 3D HNHB

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	acetic acid	[U-100% 2H]	20 mM
2	H2O	natural abundance	50 % v/v
3	DMSO	[U-100% 2H]	50 % v/v
4	PAF D19S	[U-100% 15N]	1.7 mM

6 3D 1H-15N TOCSY

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	acetic acid	[U-100% 2H]	20 mM
2	H2O	natural abundance	50 % v/v
3	DMSO	[U-100% 2H]	50 % v/v
4	PAF D19S	[U-100% 15N]	1.7 mM

7 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	acetic acid	[U-100% 2H]	20 mM
2	H2O	natural abundance	50 % v/v
3	DMSO	[U-100% 2H]	50 % v/v
4	PAF D19S	[U-100% 15N]	1.7 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34612_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)
1:7:CYS:SG	1:36:CYS:SG	unknown	unknown	n/a
1:14:CYS:SG	1:43:CYS:SG	unknown	unknown	n/a
1:28:CYS:SG	1:54:CYS:SG	unknown	unknown	n/a

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

None

Non-standard residues

None

Content subtype: bmr34612_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	370		100.0 (chain: 1, length: 55)
1	Chemical shift references	chem_shift_reference_1	OK	2		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 55, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 310
  - ¹⁵N chemical shifts: 60
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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	339	280	82.6
¹⁵N chemical shifts	61	60	98.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	111	110	99.1
¹⁵N chemical shifts	54	53	98.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	228	170	74.6
¹⁵N chemical shifts	7	7	100.0

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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	22	20	90.9

Keywords ANTIMICROBIAL PROTEIN, DISULPHIDE PROTEIN, PAF D19S MUTANT, SOLUTION STRUCTURE, STRUCTURE FROM CYANA 2.1

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Found 1 Document (0.316 seconds)

BMRB: 34612

Related entities 1. Pc24g00380 protein, : 1 : 1 : 7 : 15 entities Detail

Experiments performed 7 experiments Detail

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Chemical shift validation 3 contents Detail