BMRB: 30934

Solution NMR Structure of [D-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 CKRGERVRXT 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: 91, ¹⁵N: 30 assignments Detail

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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	3.831	0.000
2	1	1	GLY	HA3	H	3.831	0.000
3	1	1	GLY	CA	C	42.962	0.000
4	1	2	LEU	H	H	8.520	0.000
5	1	2	LEU	HA	H	4.346	0.000
6	1	2	LEU	HB2	H	1.555	0.000
7	1	2	LEU	HB3	H	1.573	0.004
8	1	2	LEU	HG	H	1.549	0.000
9	1	2	LEU	HD11	H	0.897	0.000
10	1	2	LEU	HD12	H	0.897	0.000
11	1	2	LEU	HD13	H	0.897	0.000
12	1	2	LEU	HD21	H	0.871	0.000
13	1	2	LEU	HD22	H	0.871	0.000
14	1	2	LEU	HD23	H	0.871	0.000
15	1	2	LEU	CA	C	55.008	0.000
16	1	2	LEU	CB	C	42.925	0.000
17	1	2	LEU	CG	C	26.659	0.000
18	1	2	LEU	CD1	C	24.805	0.000
19	1	2	LEU	CD2	C	23.840	0.000
20	1	2	LEU	N	N	121.713	0.000
21	1	3	LEU	H	H	8.272	0.000
22	1	3	LEU	HA	H	4.255	0.000
23	1	3	LEU	HB2	H	1.460	0.000
24	1	3	LEU	HB3	H	1.487	0.004
25	1	3	LEU	HG	H	1.443	0.000
26	1	3	LEU	HD11	H	0.871	0.000
27	1	3	LEU	HD12	H	0.871	0.000
28	1	3	LEU	HD13	H	0.871	0.000
29	1	3	LEU	HD21	H	0.820	0.000
30	1	3	LEU	HD22	H	0.820	0.000
31	1	3	LEU	HD23	H	0.820	0.000
32	1	3	LEU	CA	C	54.882	0.000
33	1	3	LEU	CB	C	42.250	0.000
34	1	3	LEU	CG	C	26.825	0.000
35	1	3	LEU	CD1	C	23.926	0.000
36	1	3	LEU	CD2	C	23.411	0.000
37	1	3	LEU	N	N	124.856	0.000
38	1	4	CYS	H	H	7.639	0.000
39	1	4	CYS	HA	H	4.989	0.000
40	1	4	CYS	HB2	H	1.704	0.005
41	1	4	CYS	HB3	H	2.757	0.005
42	1	4	CYS	CA	C	55.611	0.000
43	1	4	CYS	CB	C	48.735	0.000
44	1	4	CYS	N	N	118.519	0.000
45	1	5	TYR	H	H	8.846	0.000
46	1	5	TYR	HA	H	4.593	0.000
47	1	5	TYR	HB2	H	2.389	0.005
48	1	5	TYR	HB3	H	2.924	0.004
49	1	5	TYR	HD1	H	7.028	0.001
50	1	5	TYR	HD2	H	7.028	0.001
51	1	5	TYR	HE1	H	6.720	0.002
52	1	5	TYR	HE2	H	6.720	0.002
53	1	5	TYR	CA	C	57.201	0.000
54	1	5	TYR	CB	C	42.630	0.000
55	1	5	TYR	N	N	117.771	0.000
56	1	6	CYS	H	H	9.128	0.001
57	1	6	CYS	HA	H	5.663	0.005
58	1	6	CYS	HB2	H	2.885	0.005
59	1	6	CYS	HB3	H	3.005	0.004
60	1	6	CYS	CA	C	55.308	0.000
61	1	6	CYS	CB	C	41.055	0.000
62	1	6	CYS	N	N	123.358	0.000
63	1	7	ARG	H	H	9.888	0.000
64	1	7	ARG	HA	H	4.841	0.000
65	1	7	ARG	HB2	H	1.646	0.000
66	1	7	ARG	HB3	H	1.728	0.000
67	1	7	ARG	HG2	H	1.401	0.000
68	1	7	ARG	HG3	H	1.742	0.000
69	1	7	ARG	HD2	H	3.221	0.003
70	1	7	ARG	HD3	H	3.221	0.003
71	1	7	ARG	HE	H	9.634	0.002
72	1	7	ARG	CB	C	33.235	0.000
73	1	7	ARG	CG	C	28.470	0.000
74	1	7	ARG	CD	C	43.134	0.000
75	1	7	ARG	N	N	126.702	0.000
76	1	7	ARG	NE	N	124.657	0.000
77	1	8	LYS	H	H	8.749	0.000
78	1	8	LYS	HA	H	3.838	0.000
79	1	8	LYS	HB2	H	1.297	0.000
80	1	8	LYS	HB3	H	1.603	0.000
81	1	8	LYS	HG2	H	1.022	0.000
82	1	8	LYS	HG3	H	1.022	0.000
83	1	8	LYS	HD2	H	1.487	0.000
84	1	8	LYS	HD3	H	1.487	0.000
85	1	8	LYS	HE2	H	2.827	0.000
86	1	8	LYS	HE3	H	2.827	0.000
87	1	8	LYS	CA	C	56.284	0.000
88	1	8	LYS	CB	C	32.762	0.000
89	1	8	LYS	CG	C	24.934	0.000
90	1	8	LYS	CD	C	28.995	0.000
91	1	8	LYS	CE	C	41.808	0.000
92	1	8	LYS	N	N	123.093	0.000
93	1	9	GLY	H	H	8.867	0.000
94	1	9	GLY	HA2	H	4.238	0.000
95	1	9	GLY	HA3	H	3.383	0.005
96	1	9	GLY	CA	C	47.659	0.000
97	1	9	GLY	N	N	115.685	0.000
98	1	10	HIS	H	H	8.081	0.000
99	1	10	HIS	HA	H	4.625	0.000
100	1	10	HIS	HB2	H	3.102	0.000
101	1	10	HIS	HB3	H	3.358	0.000
102	1	10	HIS	HD2	H	7.296	0.000
103	1	10	HIS	HE1	H	8.595	0.000
104	1	10	HIS	CA	C	54.991	0.000
105	1	10	HIS	CB	C	31.131	0.000
106	1	10	HIS	N	N	117.072	0.000
107	1	11	CYS	H	H	8.911	0.000
108	1	11	CYS	HA	H	5.009	0.000
109	1	11	CYS	HB2	H	2.645	0.006
110	1	11	CYS	HB3	H	3.732	0.000
111	1	11	CYS	CA	C	52.299	0.000
112	1	11	CYS	CB	C	36.590	0.007
113	1	11	CYS	N	N	117.771	0.000
114	1	12	LYS	H	H	8.602	0.000
115	1	12	LYS	HA	H	4.371	0.000
116	1	12	LYS	HB2	H	1.370	0.000
117	1	12	LYS	HB3	H	1.893	0.000
118	1	12	LYS	HG2	H	1.341	0.000
119	1	12	LYS	HG3	H	1.341	0.000
120	1	12	LYS	HD2	H	1.532	0.000
121	1	12	LYS	HD3	H	1.532	0.000
122	1	12	LYS	HE2	H	2.865	0.004
123	1	12	LYS	HE3	H	2.865	0.004
124	1	12	LYS	CA	C	56.343	0.000
125	1	12	LYS	CB	C	33.513	0.000
126	1	12	LYS	CG	C	25.899	0.000
127	1	12	LYS	CD	C	29.116	0.000
128	1	12	LYS	CE	C	41.549	0.000
129	1	12	LYS	N	N	120.565	0.000
130	1	13	ARG	H	H	8.533	0.000
131	1	13	ARG	HA	H	4.076	0.000
132	1	13	ARG	HB2	H	1.730	0.000
133	1	13	ARG	HB3	H	1.791	0.000
134	1	13	ARG	HG2	H	1.624	0.005
135	1	13	ARG	HG3	H	1.624	0.005
136	1	13	ARG	HD2	H	3.219	0.004
137	1	13	ARG	HD3	H	3.219	0.004
138	1	13	ARG	HE	H	7.216	0.000
139	1	13	ARG	CA	C	58.424	0.000
140	1	13	ARG	CB	C	29.609	0.000
141	1	13	ARG	CG	C	27.712	0.000
142	1	13	ARG	CD	C	43.692	0.000
143	1	13	ARG	N	N	121.563	0.000
144	1	14	GLY	H	H	8.925	0.000
145	1	14	GLY	HA2	H	4.203	0.007
146	1	14	GLY	HA3	H	3.792	0.006
147	1	14	GLY	CA	C	45.207	0.000
148	1	14	GLY	N	N	112.403	0.000
149	1	15	GLU	H	H	7.826	0.000
150	1	15	GLU	HA	H	4.745	0.000
151	1	15	GLU	HB2	H	1.592	0.000
152	1	15	GLU	HB3	H	2.442	0.000
153	1	15	GLU	HG2	H	1.858	0.000
154	1	15	GLU	HG3	H	2.057	0.000
155	1	15	GLU	CB	C	32.505	0.000
156	1	15	GLU	CG	C	36.323	0.000
157	1	15	GLU	N	N	118.070	0.000
158	1	16	ARG	H	H	9.119	0.000
159	1	16	ARG	HA	H	4.702	0.000
160	1	16	ARG	HB2	H	1.526	0.000
161	1	16	ARG	HB3	H	1.720	0.000
162	1	16	ARG	HG2	H	1.513	0.000
163	1	16	ARG	HG3	H	1.513	0.000
164	1	16	ARG	HD2	H	3.183	0.000
165	1	16	ARG	HD3	H	3.183	0.000
166	1	16	ARG	HE	H	7.220	0.000
167	1	16	ARG	CB	C	33.460	0.000
168	1	16	ARG	CG	C	26.930	0.000
169	1	16	ARG	CD	C	43.904	0.000
170	1	16	ARG	N	N	119.318	0.000
171	1	17	VAL	H	H	8.778	0.000
172	1	17	VAL	HA	H	4.265	0.000
173	1	17	VAL	HB	H	2.168	0.004
174	1	17	VAL	HG11	H	1.215	0.000
175	1	17	VAL	HG12	H	1.215	0.000
176	1	17	VAL	HG13	H	1.215	0.000
177	1	17	VAL	HG21	H	1.194	0.000
178	1	17	VAL	HG22	H	1.194	0.000
179	1	17	VAL	HG23	H	1.194	0.000
180	1	17	VAL	CA	C	63.493	0.000
181	1	17	VAL	CB	C	32.247	0.000
182	1	17	VAL	CG1	C	23.261	0.000
183	1	17	VAL	CG2	C	22.253	0.000
184	1	17	VAL	N	N	124.499	0.000
185	1	18	ARG	H	H	9.530	0.000
186	1	18	ARG	HA	H	4.711	0.000
187	1	18	ARG	HB2	H	1.587	0.000
188	1	18	ARG	HB3	H	2.195	0.000
189	1	18	ARG	HG2	H	1.701	0.000
190	1	18	ARG	HG3	H	1.701	0.000
191	1	18	ARG	HD2	H	3.191	0.005
192	1	18	ARG	HD3	H	3.254	0.003
193	1	18	ARG	HE	H	7.305	0.000
194	1	18	ARG	CB	C	31.392	0.000
195	1	18	ARG	CG	C	26.988	0.000
196	1	18	ARG	CD	C	42.466	0.000
197	1	18	ARG	N	N	128.898	0.000
198	1	19	DAL	H	H	7.830	0.001
199	1	19	DAL	N	N	121.613	0.000
200	1	19	DAL	CB	C	22.390	0.000
201	1	19	DAL	HA	H	4.821	0.000
202	1	19	DAL	HB1	H	1.502	0.000
203	1	19	DAL	HB2	H	1.502	0.000
204	1	19	DAL	HB3	H	1.502	0.000
205	1	20	THR	H	H	8.733	0.000
206	1	20	THR	HA	H	5.094	0.000
207	1	20	THR	HB	H	4.531	0.008
208	1	20	THR	HG21	H	1.219	0.006
209	1	20	THR	HG22	H	1.219	0.006
210	1	20	THR	HG23	H	1.219	0.006
211	1	20	THR	CA	C	59.943	0.000
212	1	20	THR	CB	C	71.589	0.000
213	1	20	THR	CG2	C	21.502	0.000
214	1	20	THR	N	N	112.325	0.000
215	1	21	CYS	H	H	8.070	0.000
216	1	21	CYS	HA	H	4.890	0.002
217	1	21	CYS	HB2	H	3.218	0.006
218	1	21	CYS	HB3	H	3.366	0.005
219	1	21	CYS	CB	C	45.147	0.000
220	1	21	CYS	N	N	117.621	0.000
221	1	22	GLY	H	H	8.306	0.000
222	1	22	GLY	HA2	H	4.011	0.003
223	1	22	GLY	HA3	H	3.780	0.005
224	1	22	GLY	CA	C	45.297	0.000
225	1	22	GLY	N	N	109.488	0.000
226	1	23	ILE	H	H	8.266	0.000
227	1	23	ILE	HA	H	4.058	0.000
228	1	23	ILE	HB	H	1.878	0.004
229	1	23	ILE	HG12	H	1.186	0.005
230	1	23	ILE	HG13	H	1.454	0.005
231	1	23	ILE	HG21	H	0.918	0.000
232	1	23	ILE	HG22	H	0.918	0.000
233	1	23	ILE	HG23	H	0.918	0.000
234	1	23	ILE	HD11	H	0.866	0.000
235	1	23	ILE	HD12	H	0.866	0.000
236	1	23	ILE	HD13	H	0.866	0.000
237	1	23	ILE	CA	C	62.389	0.000
238	1	23	ILE	CB	C	37.331	0.000
239	1	23	ILE	CG1	C	27.381	0.000
240	1	23	ILE	CG2	C	17.556	0.000
241	1	23	ILE	CD1	C	12.654	0.000
242	1	23	ILE	N	N	120.415	0.000
243	1	24	ARG	H	H	8.469	0.000
244	1	24	ARG	HA	H	4.018	0.000
245	1	24	ARG	HB2	H	1.785	0.005
246	1	24	ARG	HB3	H	1.849	0.005
247	1	24	ARG	HG2	H	1.557	0.005
248	1	24	ARG	HG3	H	1.557	0.005
249	1	24	ARG	HD2	H	3.135	0.005
250	1	24	ARG	HD3	H	3.202	0.003
251	1	24	ARG	HE	H	7.210	0.000
252	1	24	ARG	CA	C	57.425	0.000
253	1	24	ARG	CB	C	29.116	0.000
254	1	24	ARG	CG	C	28.001	0.000
255	1	24	ARG	CD	C	43.336	0.000
256	1	24	ARG	N	N	117.871	0.000
257	1	25	PHE	H	H	7.774	0.001
258	1	25	PHE	HA	H	5.067	0.000
259	1	25	PHE	HB2	H	2.877	0.015
260	1	25	PHE	HB3	H	3.029	0.000
261	1	25	PHE	HD1	H	7.119	0.011
262	1	25	PHE	HD2	H	7.119	0.011
263	1	25	PHE	HE1	H	7.371	0.001
264	1	25	PHE	HE2	H	7.371	0.001
265	1	25	PHE	HZ	H	7.343	0.000
266	1	25	PHE	CA	C	56.247	0.000
267	1	25	PHE	CB	C	41.587	0.000
268	1	25	PHE	N	N	117.471	0.000
269	1	26	LEU	H	H	9.366	0.000
270	1	26	LEU	HA	H	4.729	0.000
271	1	26	LEU	HB2	H	1.400	0.000
272	1	26	LEU	HB3	H	1.643	0.004
273	1	26	LEU	HG	H	1.657	0.000
274	1	26	LEU	HD11	H	0.871	0.000
275	1	26	LEU	HD12	H	0.871	0.000
276	1	26	LEU	HD13	H	0.871	0.000
277	1	26	LEU	HD21	H	0.815	0.000
278	1	26	LEU	HD22	H	0.815	0.000
279	1	26	LEU	HD23	H	0.815	0.000
280	1	26	LEU	CB	C	44.656	0.000
281	1	26	LEU	CG	C	27.486	0.000
282	1	26	LEU	CD1	C	24.505	0.000
283	1	26	LEU	CD2	C	25.427	0.000
284	1	26	LEU	N	N	123.577	0.000
285	1	27	TYR	H	H	8.385	0.000
286	1	27	TYR	HA	H	5.026	0.005
287	1	27	TYR	HB2	H	2.268	0.004
288	1	27	TYR	HB3	H	2.684	0.000
289	1	27	TYR	HD1	H	6.859	0.002
290	1	27	TYR	HD2	H	6.859	0.002
291	1	27	TYR	HE1	H	6.654	0.010
292	1	27	TYR	HE2	H	6.654	0.010
293	1	27	TYR	CA	C	56.676	0.000
294	1	27	TYR	CB	C	38.947	0.000
295	1	27	TYR	N	N	124.357	0.000
296	1	28	CYS	H	H	9.038	0.000
297	1	28	CYS	HA	H	5.102	0.000
298	1	28	CYS	HB2	H	2.929	0.000
299	1	28	CYS	HB3	H	3.200	0.000
300	1	28	CYS	CA	C	54.310	0.000
301	1	28	CYS	CB	C	43.413	0.000
302	1	28	CYS	N	N	127.343	0.000
303	1	29	CYS	H	H	9.086	0.000
304	1	29	CYS	HA	H	5.326	0.005
305	1	29	CYS	HB2	H	2.470	0.007
306	1	29	CYS	HB3	H	3.089	0.006
307	1	29	CYS	CA	C	52.003	0.000
308	1	29	CYS	CB	C	44.789	0.000
309	1	29	CYS	N	N	120.717	0.000
310	1	30	PRO	HA	H	4.635	0.000
311	1	30	PRO	HB2	H	2.043	0.000
312	1	30	PRO	HB3	H	2.479	0.000
313	1	30	PRO	HG2	H	2.158	0.000
314	1	30	PRO	HG3	H	2.256	0.000
315	1	30	PRO	HD2	H	3.743	0.005
316	1	30	PRO	HD3	H	3.970	0.000
317	1	30	PRO	CA	C	63.473	0.000
318	1	30	PRO	CB	C	32.419	0.000
319	1	30	PRO	CG	C	27.894	0.000
320	1	30	PRO	CD	C	51.341	0.000
321	1	31	ARG	H	H	8.458	0.001
322	1	31	ARG	HA	H	4.114	0.000
323	1	31	ARG	HB2	H	1.700	0.005
324	1	31	ARG	HB3	H	1.796	0.005
325	1	31	ARG	HG2	H	1.580	0.005
326	1	31	ARG	HG3	H	1.580	0.005
327	1	31	ARG	HD2	H	3.168	0.004
328	1	31	ARG	HD3	H	3.168	0.004
329	1	31	ARG	HE	H	7.213	0.000
330	1	31	ARG	CA	C	57.152	0.000
331	1	31	ARG	CB	C	30.789	0.000
332	1	31	ARG	CG	C	28.215	0.000
333	1	31	ARG	CD	C	43.318	0.000
334	1	31	ARG	N	N	121.563	0.000
335	1	32	ARG	H	H	7.880	0.000
336	1	32	ARG	HA	H	4.173	0.000
337	1	32	ARG	HB2	H	1.704	0.004
338	1	32	ARG	HB3	H	1.832	0.006
339	1	32	ARG	HG2	H	1.554	0.000
340	1	32	ARG	HG3	H	1.554	0.000
341	1	32	ARG	HD2	H	3.178	0.000
342	1	32	ARG	HD3	H	3.178	0.000
343	1	32	ARG	HE	H	7.226	0.000
344	1	32	ARG	CA	C	57.141	0.000
345	1	32	ARG	CB	C	31.668	0.000
346	1	32	ARG	CG	C	27.937	0.000
347	1	32	ARG	CD	C	43.536	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 : 1 : 6 : 21 entities Detail

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Chemical shift validation 3 contents Detail