BMRB: 30933

Solution NMR Structure of [Ala19]Crp4

Authors

Conibear, A.C., Rosengren, K.J.

Assembly

Alpha-defensin 4

Entity

1. Alpha-defensin 4 (polymer, Thiol state: all disulfide bound), 32 monomers, 3775.554 Da Detail

GLLCYCRKGH CKRGERVRAT CGIRFLYCCP RR

Formula weight

3775.554 Da

Entity Connection

disulfide 3 Detail

---

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS4:SG	1:CYS29:SG
2	disulfide	sing	1:CYS6:SG	1:CYS21:SG
3	disulfide	sing	1:CYS11:SG	1:CYS28:SG

Source organism

Mus musculus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 226, ¹³C: 98, ¹⁵N: 30 assignments Detail

Download

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ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	GLY	HA2	H	3.840	0.000
2	1	1	GLY	HA3	H	3.840	0.000
3	1	1	GLY	CA	C	42.918	0.000
4	1	2	LEU	H	H	8.516	0.000
5	1	2	LEU	HA	H	4.356	0.000
6	1	2	LEU	HB2	H	1.584	0.000
7	1	2	LEU	HB3	H	1.537	0.000
8	1	2	LEU	HG	H	1.528	0.000
9	1	2	LEU	HD11	H	0.902	0.002
10	1	2	LEU	HD12	H	0.902	0.002
11	1	2	LEU	HD13	H	0.902	0.002
12	1	2	LEU	HD21	H	0.867	0.002
13	1	2	LEU	HD22	H	0.867	0.002
14	1	2	LEU	HD23	H	0.867	0.002
15	1	2	LEU	CA	C	54.893	0.000
16	1	2	LEU	CB	C	42.822	0.000
17	1	2	LEU	CG	C	26.536	0.000
18	1	2	LEU	CD1	C	24.759	0.000
19	1	2	LEU	CD2	C	23.729	0.000
20	1	2	LEU	N	N	121.711	0.000
21	1	3	LEU	H	H	8.270	0.000
22	1	3	LEU	HA	H	4.264	0.000
23	1	3	LEU	HB2	H	1.521	0.000
24	1	3	LEU	HB3	H	1.455	0.002
25	1	3	LEU	HG	H	1.450	0.002
26	1	3	LEU	HD11	H	0.870	0.002
27	1	3	LEU	HD12	H	0.870	0.002
28	1	3	LEU	HD13	H	0.870	0.002
29	1	3	LEU	HD21	H	0.820	0.002
30	1	3	LEU	HD22	H	0.820	0.002
31	1	3	LEU	HD23	H	0.820	0.002
32	1	3	LEU	CA	C	54.745	0.000
33	1	3	LEU	CB	C	42.134	0.000
34	1	3	LEU	CG	C	26.742	0.000
35	1	3	LEU	CD1	C	24.495	0.000
36	1	3	LEU	CD2	C	23.747	0.000
37	1	3	LEU	N	N	124.606	0.000
38	1	4	CYS	H	H	7.580	0.000
39	1	4	CYS	HA	H	5.061	0.000
40	1	4	CYS	HB2	H	2.693	0.004
41	1	4	CYS	HB3	H	1.611	0.000
42	1	4	CYS	CA	C	55.432	0.000
43	1	4	CYS	CB	C	48.433	0.022
44	1	4	CYS	N	N	118.324	0.000
45	1	5	TYR	H	H	8.690	0.000
46	1	5	TYR	HA	H	4.553	0.002
47	1	5	TYR	HB2	H	2.921	0.003
48	1	5	TYR	HB3	H	2.374	0.003
49	1	5	TYR	HD1	H	7.019	0.000
50	1	5	TYR	HD2	H	7.019	0.000
51	1	5	TYR	HE1	H	6.713	0.000
52	1	5	TYR	HE2	H	6.713	0.000
53	1	5	TYR	CA	C	56.978	0.000
54	1	5	TYR	CB	C	42.494	0.000
55	1	5	TYR	N	N	117.560	0.000
56	1	6	CYS	H	H	9.248	0.000
57	1	6	CYS	HA	H	5.597	0.000
58	1	6	CYS	HB2	H	3.139	0.002
59	1	6	CYS	HB3	H	3.085	0.002
60	1	6	CYS	CA	C	55.444	0.000
61	1	6	CYS	CB	C	41.012	0.000
62	1	6	CYS	N	N	123.786	0.000
63	1	7	ARG	H	H	10.018	0.000
64	1	7	ARG	HA	H	4.768	0.000
65	1	7	ARG	HB2	H	1.752	0.000
66	1	7	ARG	HB3	H	1.630	0.000
67	1	7	ARG	HG2	H	1.693	0.002
68	1	7	ARG	HG3	H	1.464	0.002
69	1	7	ARG	HD2	H	3.235	0.002
70	1	7	ARG	HD3	H	3.235	0.002
71	1	7	ARG	HE	H	9.633	0.001
72	1	7	ARG	CA	C	55.211	0.000
73	1	7	ARG	CB	C	32.970	0.000
74	1	7	ARG	CG	C	26.888	0.003
75	1	7	ARG	CD	C	46.212	0.000
76	1	7	ARG	N	N	128.775	0.000
77	1	7	ARG	NE	N	124.697	0.000
78	1	8	LYS	H	H	8.623	0.001
79	1	8	LYS	HA	H	3.583	0.000
80	1	8	LYS	HB2	H	1.515	0.002
81	1	8	LYS	HB3	H	1.189	0.002
82	1	8	LYS	HG2	H	0.929	0.001
83	1	8	LYS	HG3	H	0.887	0.001
84	1	8	LYS	HD2	H	1.469	0.002
85	1	8	LYS	HD3	H	1.469	0.002
86	1	8	LYS	HE2	H	2.840	0.000
87	1	8	LYS	HE3	H	2.840	0.000
88	1	8	LYS	CA	C	56.197	0.000
89	1	8	LYS	CB	C	32.477	0.000
90	1	8	LYS	CG	C	24.616	0.000
91	1	8	LYS	CD	C	28.974	0.000
92	1	8	LYS	CE	C	41.730	0.000
93	1	8	LYS	N	N	122.803	0.000
94	1	9	GLY	H	H	8.784	0.000
95	1	9	GLY	HA2	H	3.375	0.001
96	1	9	GLY	HA3	H	4.218	0.002
97	1	9	GLY	CA	C	47.596	0.013
98	1	9	GLY	N	N	115.958	0.000
99	1	10	HIS	H	H	8.059	0.000
100	1	10	HIS	HA	H	4.632	0.000
101	1	10	HIS	HB2	H	3.350	0.000
102	1	10	HIS	HB3	H	3.094	0.000
103	1	10	HIS	HD2	H	7.262	0.002
104	1	10	HIS	HE1	H	8.550	0.000
105	1	10	HIS	CA	C	54.969	0.000
106	1	10	HIS	CB	C	31.266	0.000
107	1	10	HIS	N	N	117.123	0.000
108	1	11	CYS	H	H	8.854	0.000
109	1	11	CYS	HA	H	5.023	0.008
110	1	11	CYS	HB2	H	3.728	0.001
111	1	11	CYS	HB3	H	2.638	0.000
112	1	11	CYS	CA	C	52.088	0.000
113	1	11	CYS	CB	C	36.781	0.000
114	1	11	CYS	N	N	117.451	0.000
115	1	12	LYS	H	H	8.548	0.000
116	1	12	LYS	HA	H	4.396	0.000
117	1	12	LYS	HB2	H	1.902	0.002
118	1	12	LYS	HB3	H	1.351	0.002
119	1	12	LYS	HG2	H	1.330	0.002
120	1	12	LYS	HG3	H	1.330	0.002
121	1	12	LYS	HD2	H	1.543	0.002
122	1	12	LYS	HD3	H	1.543	0.002
123	1	12	LYS	HE2	H	2.842	0.001
124	1	12	LYS	HE3	H	2.842	0.001
125	1	12	LYS	CA	C	56.112	0.000
126	1	12	LYS	CB	C	33.383	0.000
127	1	12	LYS	CG	C	25.794	0.000
128	1	12	LYS	CD	C	28.988	0.000
129	1	12	LYS	CE	C	41.714	0.000
130	1	12	LYS	N	N	120.546	0.000
131	1	13	ARG	H	H	8.507	0.000
132	1	13	ARG	HA	H	4.089	0.000
133	1	13	ARG	HB2	H	1.828	0.002
134	1	13	ARG	HB3	H	1.739	0.002
135	1	13	ARG	HG2	H	1.623	0.002
136	1	13	ARG	HG3	H	1.623	0.002
137	1	13	ARG	HD2	H	3.210	0.001
138	1	13	ARG	HD3	H	3.210	0.001
139	1	13	ARG	HE	H	7.194	0.000
140	1	13	ARG	CA	C	58.355	0.000
141	1	13	ARG	CB	C	29.564	0.000
142	1	13	ARG	CG	C	26.907	0.000
143	1	13	ARG	CD	C	43.122	0.000
144	1	13	ARG	N	N	121.529	0.000
145	1	14	GLY	H	H	8.922	0.000
146	1	14	GLY	HA2	H	3.814	0.001
147	1	14	GLY	HA3	H	4.203	0.001
148	1	14	GLY	CA	C	45.041	0.000
149	1	14	GLY	N	N	112.244	0.000
150	1	15	GLU	H	H	7.811	0.000
151	1	15	GLU	HA	H	4.843	0.000
152	1	15	GLU	HB2	H	2.462	0.000
153	1	15	GLU	HB3	H	1.609	0.000
154	1	15	GLU	HG2	H	2.042	0.000
155	1	15	GLU	HG3	H	1.860	0.000
156	1	15	GLU	CA	C	54.200	0.000
157	1	15	GLU	CB	C	30.042	0.000
158	1	15	GLU	CG	C	35.933	0.000
159	1	15	GLU	N	N	118.070	0.000
160	1	16	ARG	H	H	9.087	0.000
161	1	16	ARG	HA	H	4.741	0.000
162	1	16	ARG	HB2	H	1.713	0.000
163	1	16	ARG	HB3	H	1.713	0.000
164	1	16	ARG	HG2	H	1.530	0.000
165	1	16	ARG	HG3	H	1.530	0.000
166	1	16	ARG	HD2	H	3.170	0.003
167	1	16	ARG	HD3	H	3.170	0.003
168	1	16	ARG	HE	H	7.208	0.000
169	1	16	ARG	CA	C	53.554	0.000
170	1	16	ARG	CB	C	33.398	0.000
171	1	16	ARG	CG	C	26.752	0.000
172	1	16	ARG	CD	C	43.543	0.000
173	1	16	ARG	N	N	118.943	0.000
174	1	17	VAL	H	H	8.758	0.000
175	1	17	VAL	HA	H	4.188	0.000
176	1	17	VAL	HB	H	2.118	0.007
177	1	17	VAL	HG11	H	1.157	0.002
178	1	17	VAL	HG12	H	1.157	0.002
179	1	17	VAL	HG13	H	1.157	0.002
180	1	17	VAL	HG21	H	0.988	0.002
181	1	17	VAL	HG22	H	0.988	0.002
182	1	17	VAL	HG23	H	0.988	0.002
183	1	17	VAL	CA	C	63.140	0.000
184	1	17	VAL	CB	C	32.114	0.000
185	1	17	VAL	CG1	C	23.388	0.000
186	1	17	VAL	CG2	C	21.484	0.000
187	1	17	VAL	N	N	124.478	0.000
188	1	18	ARG	H	H	9.383	0.000
189	1	18	ARG	HA	H	4.621	0.007
190	1	18	ARG	HB2	H	2.050	0.002
191	1	18	ARG	HB3	H	1.754	0.000
192	1	18	ARG	HG2	H	1.734	0.002
193	1	18	ARG	HG3	H	1.734	0.002
194	1	18	ARG	HD2	H	3.280	0.001
195	1	18	ARG	HD3	H	3.232	0.002
196	1	18	ARG	HE	H	7.296	0.001
197	1	18	ARG	CA	C	55.527	0.000
198	1	18	ARG	CB	C	32.689	0.000
199	1	18	ARG	CG	C	26.927	0.000
200	1	18	ARG	CD	C	42.654	0.000
201	1	18	ARG	N	N	128.265	0.000
202	1	19	ALA	H	H	8.175	0.001
203	1	19	ALA	HA	H	4.673	0.002
204	1	19	ALA	HB1	H	1.587	0.010
205	1	19	ALA	HB2	H	1.587	0.010
206	1	19	ALA	HB3	H	1.587	0.010
207	1	19	ALA	CA	C	51.467	0.000
208	1	19	ALA	CB	C	20.689	0.000
209	1	19	ALA	N	N	119.089	0.000
210	1	20	THR	H	H	8.248	0.000
211	1	20	THR	HA	H	4.959	0.000
212	1	20	THR	HB	H	4.484	0.000
213	1	20	THR	HG21	H	1.287	0.002
214	1	20	THR	HG22	H	1.287	0.002
215	1	20	THR	HG23	H	1.287	0.002
216	1	20	THR	CA	C	61.333	0.000
217	1	20	THR	CB	C	70.373	0.000
218	1	20	THR	CG2	C	21.654	0.000
219	1	20	THR	N	N	111.115	0.000
220	1	21	CYS	H	H	8.166	0.000
221	1	21	CYS	HA	H	4.906	0.000
222	1	21	CYS	HB2	H	3.287	0.004
223	1	21	CYS	HB3	H	3.244	0.008
224	1	21	CYS	CA	C	54.798	0.000
225	1	21	CYS	CB	C	42.576	0.000
226	1	21	CYS	N	N	117.560	0.000
227	1	22	GLY	H	H	8.289	0.000
228	1	22	GLY	HA2	H	3.778	0.000
229	1	22	GLY	HA3	H	3.945	0.000
230	1	22	GLY	CA	C	45.156	0.000
231	1	22	GLY	N	N	109.367	0.000
232	1	23	ILE	H	H	8.333	0.000
233	1	23	ILE	HA	H	4.021	0.000
234	1	23	ILE	HB	H	1.873	0.001
235	1	23	ILE	HG12	H	1.498	0.002
236	1	23	ILE	HG13	H	1.169	0.002
237	1	23	ILE	HG21	H	0.904	0.002
238	1	23	ILE	HG22	H	0.904	0.002
239	1	23	ILE	HG23	H	0.904	0.002
240	1	23	ILE	HD11	H	0.849	0.001
241	1	23	ILE	HD12	H	0.849	0.001
242	1	23	ILE	HD13	H	0.849	0.001
243	1	23	ILE	CA	C	62.226	0.000
244	1	23	ILE	CB	C	36.683	0.000
245	1	23	ILE	CG1	C	27.225	0.000
246	1	23	ILE	CG2	C	17.397	0.000
247	1	23	ILE	CD1	C	12.191	0.000
248	1	23	ILE	N	N	121.966	0.000
249	1	24	ARG	H	H	8.540	0.000
250	1	24	ARG	HA	H	3.991	0.000
251	1	24	ARG	HB2	H	1.908	0.000
252	1	24	ARG	HB3	H	1.908	0.000
253	1	24	ARG	HG2	H	1.541	0.000
254	1	24	ARG	HG3	H	1.541	0.000
255	1	24	ARG	HD2	H	3.214	0.000
256	1	24	ARG	HD3	H	3.161	0.005
257	1	24	ARG	HE	H	7.230	0.000
258	1	24	ARG	CA	C	57.351	0.000
259	1	24	ARG	CB	C	28.378	0.000
260	1	24	ARG	CG	C	27.780	0.000
261	1	24	ARG	CD	C	43.194	0.000
262	1	24	ARG	N	N	118.834	0.000
263	1	25	PHE	H	H	7.837	0.000
264	1	25	PHE	HA	H	5.121	0.004
265	1	25	PHE	HB2	H	3.082	0.000
266	1	25	PHE	HB3	H	2.725	0.003
267	1	25	PHE	HD1	H	7.150	0.000
268	1	25	PHE	HD2	H	7.150	0.000
269	1	25	PHE	HE1	H	7.365	0.000
270	1	25	PHE	HE2	H	7.365	0.000
271	1	25	PHE	HZ	H	7.332	0.000
272	1	25	PHE	CA	C	55.995	0.000
273	1	25	PHE	CB	C	41.212	0.000
274	1	25	PHE	N	N	118.252	0.000
275	1	26	LEU	H	H	9.353	0.000
276	1	26	LEU	HA	H	4.710	0.000
277	1	26	LEU	HB2	H	1.639	0.004
278	1	26	LEU	HB3	H	1.596	0.007
279	1	26	LEU	HG	H	1.389	0.004
280	1	26	LEU	HD11	H	0.838	0.002
281	1	26	LEU	HD12	H	0.838	0.002
282	1	26	LEU	HD13	H	0.838	0.002
283	1	26	LEU	HD21	H	0.799	0.001
284	1	26	LEU	HD22	H	0.799	0.001
285	1	26	LEU	HD23	H	0.799	0.001
286	1	26	LEU	CA	C	53.927	0.000
287	1	26	LEU	CB	C	44.722	0.000
288	1	26	LEU	CG	C	26.884	0.000
289	1	26	LEU	CD1	C	23.313	0.000
290	1	26	LEU	CD2	C	25.201	0.000
291	1	26	LEU	N	N	123.531	0.000
292	1	27	TYR	H	H	8.952	0.000
293	1	27	TYR	HA	H	5.033	0.000
294	1	27	TYR	HB2	H	2.968	0.003
295	1	27	TYR	HB3	H	2.284	0.006
296	1	27	TYR	HD1	H	6.890	0.000
297	1	27	TYR	HD2	H	6.890	0.000
298	1	27	TYR	HE1	H	6.674	0.000
299	1	27	TYR	HE2	H	6.674	0.000
300	1	27	TYR	CA	C	57.403	0.000
301	1	27	TYR	CB	C	39.049	0.000
302	1	27	TYR	N	N	125.243	0.000
303	1	28	CYS	H	H	9.050	0.000
304	1	28	CYS	HA	H	5.049	0.000
305	1	28	CYS	HB2	H	3.165	0.004
306	1	28	CYS	HB3	H	2.983	0.000
307	1	28	CYS	CA	C	54.655	0.000
308	1	28	CYS	CB	C	43.439	0.000
309	1	28	CYS	N	N	128.083	0.000
310	1	29	CYS	H	H	9.012	0.000
311	1	29	CYS	HA	H	5.340	0.000
312	1	29	CYS	HB2	H	3.093	0.004
313	1	29	CYS	HB3	H	2.519	0.000
314	1	29	CYS	CA	C	51.783	0.000
315	1	29	CYS	CB	C	44.552	0.023
316	1	29	CYS	N	N	120.691	0.000
317	1	30	PRO	HA	H	4.645	0.000
318	1	30	PRO	HB2	H	2.475	0.002
319	1	30	PRO	HB3	H	2.031	0.006
320	1	30	PRO	HG2	H	2.252	0.004
321	1	30	PRO	HG3	H	2.161	0.003
322	1	30	PRO	HD2	H	3.995	0.004
323	1	30	PRO	HD3	H	3.689	0.004
324	1	30	PRO	CA	C	63.348	0.000
325	1	30	PRO	CB	C	32.387	0.000
326	1	30	PRO	CG	C	27.880	0.000
327	1	30	PRO	CD	C	51.236	0.000
328	1	31	ARG	H	H	8.434	0.000
329	1	31	ARG	HA	H	4.112	0.000
330	1	31	ARG	HB2	H	1.792	0.002
331	1	31	ARG	HB3	H	1.687	0.000
332	1	31	ARG	HG2	H	1.564	0.002
333	1	31	ARG	HG3	H	1.564	0.002
334	1	31	ARG	HD2	H	3.152	0.001
335	1	31	ARG	HD3	H	3.152	0.001
336	1	31	ARG	HE	H	7.217	0.001
337	1	31	ARG	CA	C	57.016	0.000
338	1	31	ARG	CB	C	30.747	0.000
339	1	31	ARG	CG	C	27.666	0.000
340	1	31	ARG	CD	C	43.252	0.000
341	1	31	ARG	N	N	121.856	0.000
342	1	32	ARG	H	H	7.881	0.000
343	1	32	ARG	HA	H	4.151	0.000
344	1	32	ARG	HB2	H	1.833	0.002
345	1	32	ARG	HB3	H	1.710	0.002
346	1	32	ARG	HG2	H	1.565	0.002
347	1	32	ARG	HG3	H	1.565	0.002
348	1	32	ARG	HD2	H	3.197	0.001
349	1	32	ARG	HD3	H	3.197	0.001
350	1	32	ARG	HE	H	7.217	0.000
351	1	32	ARG	CA	C	57.164	0.000
352	1	32	ARG	CB	C	31.658	0.000
353	1	32	ARG	CG	C	27.568	0.000
354	1	32	ARG	CD	C	43.263	0.000

Release date

2021-08-03

Citation

A conserved beta-bulge glycine residue facilitates folding and increases stability of the mouse alpha-defensin cryptdin-4
Clark, R.J., Phan, T.H., Song, A., Ouellette, A.J., Conibear, A.C., Rosengren, K.J.
Pept. Sci. (2022), 114, e24250-e24250, PubMed , DOI 10.1002/pep2.24250

Related entities 1. Alpha-defensin 4, : 1 : 7 : 23 entities Detail

Experiments performed 6 experiments Detail

Chemical shift validation 3 contents Detail