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BMRB: 34211

6F55

Complex structure of PACSIN SH3 domain and TRPV4 proline rich region

Authors

Glogowski, N.A., Goretzki, B., Diehl, E., Duchardt-Ferner, E., Hacker, C., Hellmich, U.A.

Assembly

PACSIN 3, hsP1

Entity

1. PACSIN 3, hsP1, entity 1 (polymer), 67 monomers, 7389.312 Da Detail

MKVPGVRVRA LYDYTGQEAD ELSFKAGEEL MKISEEDEQG WCKGRLLTGH VGLYPANYVE KVGLAAA

2. PACSIN 3, hsP1, entity 2 (polymer, Thiol state: not present), 15 monomers, 1614.924 Da Detail

TKGPAPNPPP ILKVW

Total weight

9004.236 Da

Max. entity weight

7389.312 Da

Source organism

Gallus gallus , Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 463, ¹³C: 227, ¹⁵N: 68 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Ambig. code
1	1	1	MET	HE1	H	2.111	1
2	1	1	MET	HE2	H	2.111	1
3	1	1	MET	HE3	H	2.111	1
4	1	1	MET	CE	C	16.878	1
5	1	2	LYS	HA	H	4.411	1
6	1	2	LYS	HB2	H	1.776	1
7	1	2	LYS	HB3	H	1.776	1
8	1	2	LYS	HG2	H	1.376	2
9	1	2	LYS	HG3	H	1.422	2
10	1	2	LYS	HD2	H	1.680	1
11	1	2	LYS	HD3	H	1.680	1
12	1	2	LYS	HE2	H	2.992	1
13	1	2	LYS	HE3	H	2.992	1
14	1	2	LYS	CA	C	56.461	1
15	1	2	LYS	CB	C	33.007	1
16	1	2	LYS	CG	C	24.705	1
17	1	2	LYS	CD	C	29.039	1
18	1	2	LYS	CE	C	42.053	1
19	1	3	VAL	H	H	8.283	1
20	1	3	VAL	HA	H	4.445	1
21	1	3	VAL	HB	H	2.107	1
22	1	3	VAL	HG11	H	0.965	2
23	1	3	VAL	HG12	H	0.965	2
24	1	3	VAL	HG13	H	0.965	2
25	1	3	VAL	HG21	H	0.974	2
26	1	3	VAL	HG22	H	0.974	2
27	1	3	VAL	HG23	H	0.974	2
28	1	3	VAL	CA	C	59.780	1
29	1	3	VAL	CB	C	32.697	1
30	1	3	VAL	CG1	C	20.394	1
31	1	3	VAL	CG2	C	20.945	1
32	1	3	VAL	N	N	123.238	1
33	1	4	PRO	HA	H	4.426	1
34	1	4	PRO	HB2	H	1.959	2
35	1	4	PRO	HB3	H	2.320	2
36	1	4	PRO	HG2	H	2.069	2
37	1	4	PRO	HG3	H	2.011	2
38	1	4	PRO	HD2	H	3.756	2
39	1	4	PRO	HD3	H	3.872	2
40	1	4	PRO	CA	C	63.679	1
41	1	4	PRO	CB	C	32.294	1
42	1	4	PRO	CG	C	27.400	1
43	1	4	PRO	CD	C	51.002	1
44	1	5	GLY	H	H	8.042	1
45	1	5	GLY	HA2	H	3.960	2
46	1	5	GLY	HA3	H	4.153	2
47	1	5	GLY	CA	C	45.052	1
48	1	5	GLY	N	N	106.257	1
49	1	6	VAL	H	H	8.287	1
50	1	6	VAL	HA	H	4.393	1
51	1	6	VAL	HB	H	1.988	1
52	1	6	VAL	HG11	H	1.000	1
53	1	6	VAL	HG12	H	1.000	1
54	1	6	VAL	HG13	H	1.000	1
55	1	6	VAL	HG21	H	1.000	1
56	1	6	VAL	HG22	H	1.000	1
57	1	6	VAL	HG23	H	1.000	1
58	1	6	VAL	CA	C	60.766	1
59	1	6	VAL	CB	C	35.226	1
60	1	6	VAL	CG1	C	21.205	1
61	1	6	VAL	CG2	C	21.205	1
62	1	6	VAL	N	N	119.987	1
63	1	7	ARG	H	H	8.793	1
64	1	7	ARG	HA	H	4.756	1
65	1	7	ARG	HB2	H	1.698	2
66	1	7	ARG	HB3	H	1.840	2
67	1	7	ARG	HG2	H	1.549	2
68	1	7	ARG	HG3	H	1.645	2
69	1	7	ARG	HD2	H	3.194	1
70	1	7	ARG	HD3	H	3.194	1
71	1	7	ARG	CA	C	57.758	1
72	1	7	ARG	CB	C	31.033	1
73	1	7	ARG	CG	C	27.849	1
74	1	7	ARG	CD	C	43.632	1
75	1	7	ARG	N	N	128.936	1
76	1	8	VAL	H	H	9.166	1
77	1	8	VAL	HA	H	5.060	1
78	1	8	VAL	HB	H	1.802	1
79	1	8	VAL	HG11	H	0.846	2
80	1	8	VAL	HG12	H	0.846	2
81	1	8	VAL	HG13	H	0.846	2
82	1	8	VAL	HG21	H	0.498	2
83	1	8	VAL	HG22	H	0.498	2
84	1	8	VAL	HG23	H	0.498	2
85	1	8	VAL	CA	C	59.205	1
86	1	8	VAL	CB	C	36.215	1
87	1	8	VAL	CG1	C	21.929	1
88	1	8	VAL	CG2	C	18.430	1
89	1	8	VAL	N	N	120.660	1
90	1	9	ARG	H	H	9.053	1
91	1	9	ARG	HA	H	4.982	1
92	1	9	ARG	HB2	H	1.394	2
93	1	9	ARG	HB3	H	1.584	2
94	1	9	ARG	HG2	H	1.304	1
95	1	9	ARG	HG3	H	1.304	1
96	1	9	ARG	HD2	H	3.150	1
97	1	9	ARG	HD3	H	3.150	1
98	1	9	ARG	HE	H	7.337	1
99	1	9	ARG	CA	C	53.419	1
100	1	9	ARG	CB	C	33.958	1
101	1	9	ARG	CG	C	26.940	1
102	1	9	ARG	CD	C	43.494	1
103	1	9	ARG	N	N	119.143	1
104	1	9	ARG	NE	N	114.020	1
105	1	10	ALA	H	H	8.923	1
106	1	10	ALA	HA	H	4.235	1
107	1	10	ALA	HB1	H	1.250	1
108	1	10	ALA	HB2	H	1.250	1
109	1	10	ALA	HB3	H	1.250	1
110	1	10	ALA	CA	C	52.712	1
111	1	10	ALA	CB	C	19.974	1
112	1	10	ALA	N	N	127.433	1
113	1	11	LEU	H	H	9.511	1
114	1	11	LEU	HA	H	3.988	1
115	1	11	LEU	HB2	H	0.959	2
116	1	11	LEU	HB3	H	0.482	2
117	1	11	LEU	HG	H	1.269	1
118	1	11	LEU	HD11	H	0.665	2
119	1	11	LEU	HD12	H	0.665	2
120	1	11	LEU	HD13	H	0.665	2
121	1	11	LEU	HD21	H	0.616	2
122	1	11	LEU	HD22	H	0.616	2
123	1	11	LEU	HD23	H	0.616	2
124	1	11	LEU	CA	C	55.381	1
125	1	11	LEU	CB	C	43.745	1
126	1	11	LEU	CG	C	27.175	1
127	1	11	LEU	CD1	C	25.608	1
128	1	11	LEU	CD2	C	22.261	1
129	1	11	LEU	N	N	125.905	1
130	1	12	TYR	H	H	7.168	1
131	1	12	TYR	HA	H	4.834	1
132	1	12	TYR	HB2	H	3.312	2
133	1	12	TYR	HB3	H	2.554	2
134	1	12	TYR	HD1	H	6.739	1
135	1	12	TYR	HD2	H	6.739	1
136	1	12	TYR	HE1	H	6.639	1
137	1	12	TYR	HE2	H	6.639	1
138	1	12	TYR	CA	C	53.978	1
139	1	12	TYR	CB	C	42.608	1
140	1	12	TYR	CD1	C	134.099	1
141	1	12	TYR	CD2	C	134.099	1
142	1	12	TYR	CE1	C	117.972	1
143	1	12	TYR	CE2	C	117.972	1
144	1	12	TYR	N	N	113.501	1
145	1	13	ASP	H	H	8.569	1
146	1	13	ASP	HA	H	4.769	1
147	1	13	ASP	HB2	H	2.677	2
148	1	13	ASP	HB3	H	2.881	2
149	1	13	ASP	CA	C	54.660	1
150	1	13	ASP	CB	C	41.621	1
151	1	13	ASP	N	N	118.902	1
152	1	14	TYR	H	H	8.655	1
153	1	14	TYR	HA	H	4.610	1
154	1	14	TYR	HB2	H	2.674	2
155	1	14	TYR	HB3	H	1.441	2
156	1	14	TYR	HD1	H	6.856	1
157	1	14	TYR	HD2	H	6.856	1
158	1	14	TYR	HE1	H	6.832	1
159	1	14	TYR	HE2	H	6.832	1
160	1	14	TYR	CA	C	59.542	1
161	1	14	TYR	CB	C	42.385	1
162	1	14	TYR	CD1	C	133.068	1
163	1	14	TYR	CD2	C	133.068	1
164	1	14	TYR	CE1	C	118.641	1
165	1	14	TYR	CE2	C	118.641	1
166	1	14	TYR	N	N	119.716	1
167	1	15	THR	H	H	7.309	1
168	1	15	THR	HA	H	4.147	1
169	1	15	THR	HB	H	3.619	1
170	1	15	THR	HG21	H	1.039	1
171	1	15	THR	HG22	H	1.039	1
172	1	15	THR	HG23	H	1.039	1
173	1	15	THR	CA	C	60.694	1
174	1	15	THR	CB	C	69.626	1
175	1	15	THR	CG2	C	21.378	1
176	1	15	THR	N	N	124.952	1
177	1	16	GLY	H	H	8.611	1
178	1	16	GLY	HA2	H	4.068	1
179	1	16	GLY	HA3	H	3.364	1
180	1	16	GLY	CA	C	46.980	1
181	1	16	GLY	N	N	115.924	1
182	1	17	GLN	H	H	8.955	1
183	1	17	GLN	HA	H	4.195	1
184	1	17	GLN	HB2	H	2.302	1
185	1	17	GLN	HB3	H	2.195	1
186	1	17	GLN	HG2	H	2.576	1
187	1	17	GLN	HG3	H	2.399	1
188	1	17	GLN	HE21	H	6.926	1
189	1	17	GLN	HE22	H	7.527	1
190	1	17	GLN	CA	C	55.921	1
191	1	17	GLN	CB	C	30.895	1
192	1	17	GLN	CG	C	34.463	1
193	1	17	GLN	N	N	123.702	1
194	1	17	GLN	NE2	N	113.550	1
195	1	18	GLU	H	H	7.059	1
196	1	18	GLU	HA	H	4.532	1
197	1	18	GLU	HB2	H	2.106	1
198	1	18	GLU	HB3	H	1.683	1
199	1	18	GLU	HG2	H	2.222	1
200	1	18	GLU	HG3	H	2.222	1
201	1	18	GLU	CA	C	54.344	1
202	1	18	GLU	CB	C	33.681	1
203	1	18	GLU	CG	C	36.647	1
204	1	18	GLU	N	N	115.033	1
205	1	19	ALA	H	H	8.892	1
206	1	19	ALA	HA	H	4.120	1
207	1	19	ALA	HB1	H	1.462	1
208	1	19	ALA	HB2	H	1.462	1
209	1	19	ALA	HB3	H	1.462	1
210	1	19	ALA	CA	C	54.802	1
211	1	19	ALA	CB	C	18.696	1
212	1	19	ALA	N	N	123.081	1
213	1	20	ASP	H	H	7.933	1
214	1	20	ASP	HA	H	4.620	1
215	1	20	ASP	HB2	H	2.997	1
216	1	20	ASP	HB3	H	2.506	1
217	1	20	ASP	CA	C	52.888	1
218	1	20	ASP	CB	C	39.571	1
219	1	20	ASP	N	N	114.200	1
220	1	21	GLU	H	H	7.604	1
221	1	21	GLU	HA	H	5.039	1
222	1	21	GLU	HB2	H	2.694	1
223	1	21	GLU	HB3	H	1.777	1
224	1	21	GLU	HG2	H	2.118	1
225	1	21	GLU	HG3	H	2.118	1
226	1	21	GLU	CA	C	55.067	1
227	1	21	GLU	CB	C	33.646	1
228	1	21	GLU	CG	C	36.268	1
229	1	21	GLU	N	N	118.938	1
230	1	22	LEU	H	H	9.030	1
231	1	22	LEU	HA	H	4.498	1
232	1	22	LEU	HB2	H	1.804	1
233	1	22	LEU	HB3	H	1.577	1
234	1	22	LEU	HG	H	1.474	1
235	1	22	LEU	HD11	H	0.859	1
236	1	22	LEU	HD12	H	0.859	1
237	1	22	LEU	HD13	H	0.859	1
238	1	22	LEU	HD21	H	0.806	1
239	1	22	LEU	HD22	H	0.806	1
240	1	22	LEU	HD23	H	0.806	1
241	1	22	LEU	CA	C	54.193	1
242	1	22	LEU	CB	C	45.246	1
243	1	22	LEU	CG	C	26.665	1
244	1	22	LEU	CD1	C	25.139	1
245	1	22	LEU	CD2	C	22.169	1
246	1	22	LEU	N	N	122.132	1
247	1	23	SER	H	H	7.152	1
248	1	23	SER	HA	H	4.949	1
249	1	23	SER	HB2	H	3.616	1
250	1	23	SER	HB3	H	4.012	1
251	1	23	SER	CA	C	57.221	1
252	1	23	SER	CB	C	66.244	1
253	1	23	SER	N	N	108.580	1
254	1	24	PHE	H	H	8.823	1
255	1	24	PHE	HA	H	5.001	1
256	1	24	PHE	HB2	H	3.075	1
257	1	24	PHE	HB3	H	3.330	1
258	1	24	PHE	HD1	H	6.835	1
259	1	24	PHE	HD2	H	6.835	1
260	1	24	PHE	HE1	H	7.262	1
261	1	24	PHE	HE2	H	7.262	1
262	1	24	PHE	HZ	H	6.808	1
263	1	24	PHE	CA	C	55.564	1
264	1	24	PHE	CB	C	39.898	1
265	1	24	PHE	CD1	C	132.572	1
266	1	24	PHE	CD2	C	132.572	1
267	1	24	PHE	CE1	C	131.102	1
268	1	24	PHE	CE2	C	131.102	1
269	1	24	PHE	CZ	C	127.741	1
270	1	24	PHE	N	N	116.453	1
271	1	25	LYS	H	H	8.883	1
272	1	25	LYS	HA	H	5.034	1
273	1	25	LYS	HB2	H	1.723	1
274	1	25	LYS	HB3	H	1.915	1
275	1	25	LYS	HG2	H	1.509	1
276	1	25	LYS	HG3	H	1.509	1
277	1	25	LYS	HD2	H	1.662	1
278	1	25	LYS	HD3	H	1.702	1
279	1	25	LYS	HE2	H	2.995	1
280	1	25	LYS	HE3	H	2.995	1
281	1	25	LYS	CA	C	53.330	1
282	1	25	LYS	CB	C	34.950	1
283	1	25	LYS	CG	C	24.667	1
284	1	25	LYS	CD	C	28.487	1
285	1	25	LYS	CE	C	42.113	1
286	1	25	LYS	N	N	120.782	1
287	1	26	ALA	H	H	9.312	1
288	1	26	ALA	HA	H	3.415	1
289	1	26	ALA	HB1	H	1.197	1
290	1	26	ALA	HB2	H	1.197	1
291	1	26	ALA	HB3	H	1.197	1
292	1	26	ALA	CA	C	54.003	1
293	1	26	ALA	CB	C	18.061	1
294	1	26	ALA	N	N	122.726	1
295	1	27	GLY	H	H	8.843	1
296	1	27	GLY	HA2	H	4.354	1
297	1	27	GLY	HA3	H	3.387	1
298	1	27	GLY	CA	C	45.012	1
299	1	27	GLY	N	N	111.878	1
300	1	28	GLU	H	H	8.277	1
301	1	28	GLU	HA	H	4.202	1
302	1	28	GLU	HB2	H	2.057	1
303	1	28	GLU	HB3	H	2.360	1
304	1	28	GLU	HG2	H	2.443	1
305	1	28	GLU	HG3	H	2.281	1
306	1	28	GLU	CA	C	57.442	1
307	1	28	GLU	CB	C	31.304	1
308	1	28	GLU	CG	C	37.091	1
309	1	28	GLU	N	N	122.855	1
310	1	29	GLU	H	H	8.412	1
311	1	29	GLU	HA	H	5.206	1
312	1	29	GLU	HB2	H	1.942	1
313	1	29	GLU	HB3	H	1.942	1
314	1	29	GLU	HG2	H	2.027	1
315	1	29	GLU	HG3	H	2.397	1
316	1	29	GLU	CA	C	54.935	1
317	1	29	GLU	CB	C	31.958	1
318	1	29	GLU	CG	C	37.547	1
319	1	29	GLU	N	N	122.063	1
320	1	30	LEU	H	H	8.828	1
321	1	30	LEU	HA	H	4.511	1
322	1	30	LEU	HB2	H	1.719	1
323	1	30	LEU	HB3	H	1.485	1
324	1	30	LEU	HG	H	0.910	1
325	1	30	LEU	HD11	H	-0.071	1
326	1	30	LEU	HD12	H	-0.071	1
327	1	30	LEU	HD13	H	-0.071	1
328	1	30	LEU	HD21	H	-0.043	1
329	1	30	LEU	HD22	H	-0.043	1
330	1	30	LEU	HD23	H	-0.043	1
331	1	30	LEU	CA	C	55.255	1
332	1	30	LEU	CB	C	43.395	1
333	1	30	LEU	CG	C	25.509	1
334	1	30	LEU	CD1	C	25.698	1
335	1	30	LEU	CD2	C	26.787	1
336	1	30	LEU	N	N	117.865	1
337	1	31	MET	H	H	8.517	1
338	1	31	MET	HA	H	5.280	1
339	1	31	MET	HB2	H	1.748	1
340	1	31	MET	HB3	H	2.065	1
341	1	31	MET	HG2	H	2.428	1
342	1	31	MET	HG3	H	2.539	1
343	1	31	MET	HE1	H	1.911	1
344	1	31	MET	HE2	H	1.911	1
345	1	31	MET	HE3	H	1.911	1
346	1	31	MET	CA	C	52.692	1
347	1	31	MET	CB	C	33.246	1
348	1	31	MET	CG	C	32.180	1
349	1	31	MET	CE	C	16.672	1
350	1	31	MET	N	N	115.659	1
351	1	32	LYS	H	H	9.588	1
352	1	32	LYS	HA	H	4.744	1
353	1	32	LYS	HB2	H	1.977	1
354	1	32	LYS	HB3	H	1.913	1
355	1	32	LYS	HG2	H	1.938	1
356	1	32	LYS	HG3	H	1.240	1
357	1	32	LYS	HD2	H	1.466	1
358	1	32	LYS	HD3	H	1.466	1
359	1	32	LYS	HE2	H	3.047	1
360	1	32	LYS	HE3	H	3.080	1
361	1	32	LYS	CA	C	57.016	1
362	1	32	LYS	CB	C	34.333	1
363	1	32	LYS	CG	C	25.332	1
364	1	32	LYS	CD	C	30.613	1
365	1	32	LYS	CE	C	42.432	1
366	1	32	LYS	N	N	127.441	1
367	1	33	ILE	H	H	9.183	1
368	1	33	ILE	HA	H	4.765	1
369	1	33	ILE	HB	H	2.170	1
370	1	33	ILE	HG12	H	1.145	1
371	1	33	ILE	HG13	H	1.145	1
372	1	33	ILE	HG21	H	0.828	1
373	1	33	ILE	HG22	H	0.828	1
374	1	33	ILE	HG23	H	0.828	1
375	1	33	ILE	HD11	H	0.851	1
376	1	33	ILE	HD12	H	0.851	1
377	1	33	ILE	HD13	H	0.851	1
378	1	33	ILE	CA	C	61.327	1
379	1	33	ILE	CB	C	39.028	1
380	1	33	ILE	CG1	C	26.739	1
381	1	33	ILE	CG2	C	17.622	1
382	1	33	ILE	CD1	C	14.224	1
383	1	33	ILE	N	N	122.158	1
384	1	34	SER	H	H	7.854	1
385	1	34	SER	HA	H	4.825	1
386	1	34	SER	HB2	H	4.285	1
387	1	34	SER	HB3	H	3.807	1
388	1	34	SER	CA	C	57.993	1
389	1	34	SER	CB	C	66.817	1
390	1	34	SER	N	N	116.600	1
391	1	35	GLU	H	H	8.379	1
392	1	35	GLU	HA	H	4.449	1
393	1	35	GLU	HB2	H	2.221	1
394	1	35	GLU	HB3	H	1.869	1
395	1	35	GLU	HG2	H	2.447	1
396	1	35	GLU	HG3	H	2.324	1
397	1	35	GLU	CA	C	55.071	1
398	1	35	GLU	CB	C	30.304	1
399	1	35	GLU	CG	C	35.966	1
400	1	35	GLU	N	N	116.379	1
401	1	36	GLU	H	H	8.725	1
402	1	36	GLU	HA	H	4.378	1
403	1	36	GLU	HB2	H	1.859	1
404	1	36	GLU	HB3	H	1.740	1
405	1	36	GLU	HG2	H	2.516	1
406	1	36	GLU	HG3	H	1.939	1
407	1	36	GLU	CA	C	56.765	1
408	1	36	GLU	CB	C	30.620	1
409	1	36	GLU	CG	C	35.446	1
410	1	36	GLU	N	N	123.664	1
411	1	37	ASP	H	H	8.840	1
412	1	37	ASP	HA	H	4.737	1
413	1	37	ASP	HB2	H	2.829	1
414	1	37	ASP	HB3	H	3.346	1
415	1	37	ASP	CA	C	52.338	1
416	1	37	ASP	CB	C	41.662	1
417	1	37	ASP	N	N	125.664	1
418	1	38	GLU	H	H	8.874	1
419	1	38	GLU	HA	H	4.079	1
420	1	38	GLU	HB2	H	2.118	1
421	1	38	GLU	HB3	H	2.070	1
422	1	38	GLU	HG2	H	2.416	1
423	1	38	GLU	HG3	H	2.416	1
424	1	38	GLU	CA	C	59.024	1
425	1	38	GLU	CB	C	29.303	1
426	1	38	GLU	CG	C	36.947	1
427	1	38	GLU	N	N	116.949	1
428	1	39	GLN	H	H	8.202	1
429	1	39	GLN	HA	H	4.635	1
430	1	39	GLN	HB2	H	2.332	1
431	1	39	GLN	HB3	H	2.602	1
432	1	39	GLN	HG2	H	2.491	1
433	1	39	GLN	HG3	H	2.346	1
434	1	39	GLN	HE21	H	6.819	1
435	1	39	GLN	HE22	H	7.553	1
436	1	39	GLN	CA	C	56.176	1
437	1	39	GLN	CB	C	30.540	1
438	1	39	GLN	CG	C	34.886	1
439	1	39	GLN	N	N	117.154	1
440	1	39	GLN	NE2	N	111.669	1
441	1	40	GLY	H	H	8.002	1
442	1	40	GLY	HA2	H	4.109	1
443	1	40	GLY	HA3	H	3.959	1
444	1	40	GLY	CA	C	45.547	1
445	1	40	GLY	N	N	107.635	1
446	1	41	TRP	H	H	8.748	1
447	1	41	TRP	HA	H	4.747	1
448	1	41	TRP	HB2	H	3.446	1
449	1	41	TRP	HB3	H	2.872	1
450	1	41	TRP	HD1	H	7.260	1
451	1	41	TRP	HE1	H	10.482	1
452	1	41	TRP	HE3	H	7.172	1
453	1	41	TRP	HZ2	H	7.223	1
454	1	41	TRP	HZ3	H	6.918	1
455	1	41	TRP	HH2	H	6.536	1
456	1	41	TRP	CA	C	56.273	1
457	1	41	TRP	CB	C	30.823	1
458	1	41	TRP	CD1	C	128.911	1
459	1	41	TRP	CE3	C	125.044	1
460	1	41	TRP	CZ2	C	114.518	1
461	1	41	TRP	CZ3	C	119.587	1
462	1	41	TRP	CH2	C	119.605	1
463	1	41	TRP	N	N	123.666	1
464	1	41	TRP	NE1	N	129.725	1
465	1	42	CYS	H	H	8.590	1
466	1	42	CYS	HA	H	4.359	1
467	1	42	CYS	HB2	H	1.543	1
468	1	42	CYS	HB3	H	2.737	1
469	1	42	CYS	CA	C	57.476	1
470	1	42	CYS	CB	C	31.274	1
471	1	42	CYS	N	N	118.452	1
472	1	43	LYS	H	H	8.138	1
473	1	43	LYS	HA	H	4.849	1
474	1	43	LYS	HB2	H	1.639	1
475	1	43	LYS	HB3	H	1.639	1
476	1	43	LYS	HG2	H	1.387	1
477	1	43	LYS	HG3	H	1.387	1
478	1	43	LYS	HD2	H	1.645	1
479	1	43	LYS	HD3	H	1.588	1
480	1	43	LYS	HE2	H	2.852	1
481	1	43	LYS	HE3	H	2.913	1
482	1	43	LYS	CA	C	56.027	1
483	1	43	LYS	CB	C	33.857	1
484	1	43	LYS	CG	C	25.638	1
485	1	43	LYS	CD	C	29.471	1
486	1	43	LYS	CE	C	41.901	1
487	1	43	LYS	N	N	121.113	1
488	1	44	GLY	H	H	9.716	1
489	1	44	GLY	HA2	H	5.630	1
490	1	44	GLY	HA3	H	3.623	1
491	1	44	GLY	CA	C	44.436	1
492	1	44	GLY	N	N	112.717	1
493	1	45	ARG	H	H	9.239	1
494	1	45	ARG	HA	H	5.408	1
495	1	45	ARG	HB2	H	1.719	1
496	1	45	ARG	HB3	H	1.529	1
497	1	45	ARG	HG2	H	1.818	1
498	1	45	ARG	HG3	H	1.406	1
499	1	45	ARG	HD2	H	3.191	1
500	1	45	ARG	HD3	H	3.191	1
501	1	45	ARG	CA	C	54.108	1
502	1	45	ARG	CB	C	34.643	1
503	1	45	ARG	CG	C	27.156	1
504	1	45	ARG	CD	C	43.798	1
505	1	45	ARG	N	N	119.702	1
506	1	46	LEU	H	H	9.079	1
507	1	46	LEU	HA	H	4.666	1
508	1	46	LEU	HB2	H	2.035	1
509	1	46	LEU	HB3	H	2.035	1
510	1	46	LEU	HG	H	1.163	1
511	1	46	LEU	HD11	H	1.158	1
512	1	46	LEU	HD12	H	1.158	1
513	1	46	LEU	HD13	H	1.158	1
514	1	46	LEU	HD21	H	1.304	1
515	1	46	LEU	HD22	H	1.304	1
516	1	46	LEU	HD23	H	1.304	1
517	1	46	LEU	CA	C	54.688	1
518	1	46	LEU	CB	C	43.490	1
519	1	46	LEU	CG	C	26.644	1
520	1	46	LEU	CD1	C	22.624	1
521	1	46	LEU	CD2	C	26.609	1
522	1	46	LEU	N	N	124.862	1
523	1	47	LEU	H	H	9.817	1
524	1	47	LEU	HA	H	4.161	1
525	1	47	LEU	HB2	H	1.676	1
526	1	47	LEU	HB3	H	1.947	1
527	1	47	LEU	HG	H	1.898	1
528	1	47	LEU	HD11	H	0.842	1
529	1	47	LEU	HD12	H	0.842	1
530	1	47	LEU	HD13	H	0.842	1
531	1	47	LEU	HD21	H	0.978	1
532	1	47	LEU	HD22	H	0.978	1
533	1	47	LEU	HD23	H	0.978	1
534	1	47	LEU	CA	C	57.946	1
535	1	47	LEU	CB	C	40.141	1
536	1	47	LEU	CG	C	27.108	1
537	1	47	LEU	CD1	C	22.282	1
538	1	47	LEU	CD2	C	25.445	1
539	1	47	LEU	N	N	122.738	1
540	1	48	THR	H	H	7.199	1
541	1	48	THR	HA	H	4.272	1
542	1	48	THR	HB	H	4.627	1
543	1	48	THR	HG21	H	1.358	1
544	1	48	THR	HG22	H	1.358	1
545	1	48	THR	HG23	H	1.358	1
546	1	48	THR	CA	C	61.901	1
547	1	48	THR	CB	C	69.647	1
548	1	48	THR	CG2	C	22.344	1
549	1	48	THR	N	N	104.172	1
550	1	49	GLY	H	H	8.121	1
551	1	49	GLY	HA2	H	4.526	1
552	1	49	GLY	HA3	H	3.479	1
553	1	49	GLY	CA	C	45.175	1
554	1	49	GLY	N	N	109.592	1
555	1	50	HIS	H	H	7.293	1
556	1	50	HIS	HA	H	4.480	1
557	1	50	HIS	HB2	H	2.939	1
558	1	50	HIS	HB3	H	3.093	1
559	1	50	HIS	HD2	H	7.088	1
560	1	50	HIS	CA	C	57.633	1
561	1	50	HIS	CB	C	31.319	1
562	1	50	HIS	CD2	C	118.923	1
563	1	50	HIS	N	N	120.021	1
564	1	51	VAL	H	H	8.119	1
565	1	51	VAL	HA	H	5.404	1
566	1	51	VAL	HB	H	1.943	1
567	1	51	VAL	HG11	H	1.003	1
568	1	51	VAL	HG12	H	1.003	1
569	1	51	VAL	HG13	H	1.003	1
570	1	51	VAL	HG21	H	1.053	1
571	1	51	VAL	HG22	H	1.053	1
572	1	51	VAL	HG23	H	1.053	1
573	1	51	VAL	CA	C	60.135	1
574	1	51	VAL	CB	C	34.682	1
575	1	51	VAL	CG1	C	21.437	1
576	1	51	VAL	CG2	C	21.391	1
577	1	51	VAL	N	N	123.922	1
578	1	52	GLY	H	H	8.609	1
579	1	52	GLY	HA2	H	4.284	1
580	1	52	GLY	HA3	H	3.799	1
581	1	52	GLY	CA	C	45.292	1
582	1	52	GLY	N	N	111.938	1
583	1	53	LEU	H	H	9.163	1
584	1	53	LEU	HA	H	5.479	1
585	1	53	LEU	HB2	H	1.428	1
586	1	53	LEU	HB3	H	1.355	1
587	1	53	LEU	HG	H	1.622	1
588	1	53	LEU	HD11	H	0.630	1
589	1	53	LEU	HD12	H	0.630	1
590	1	53	LEU	HD13	H	0.630	1
591	1	53	LEU	HD21	H	0.430	1
592	1	53	LEU	HD22	H	0.430	1
593	1	53	LEU	HD23	H	0.430	1
594	1	53	LEU	CA	C	54.395	1
595	1	53	LEU	CB	C	44.807	1
596	1	53	LEU	CG	C	27.494	1
597	1	53	LEU	CD1	C	23.180	1
598	1	53	LEU	CD2	C	25.433	1
599	1	53	LEU	N	N	120.432	1
600	1	54	TYR	H	H	9.563	1
601	1	54	TYR	HA	H	5.305	1
602	1	54	TYR	HB2	H	2.828	1
603	1	54	TYR	HB3	H	3.026	1
604	1	54	TYR	HD1	H	6.807	1
605	1	54	TYR	HD2	H	6.807	1
606	1	54	TYR	HE1	H	6.492	1
607	1	54	TYR	HE2	H	6.492	1
608	1	54	TYR	CA	C	55.457	1
609	1	54	TYR	CB	C	40.350	1
610	1	54	TYR	CD1	C	133.966	1
611	1	54	TYR	CD2	C	133.966	1
612	1	54	TYR	CE1	C	117.939	1
613	1	54	TYR	CE2	C	117.939	1
614	1	54	TYR	N	N	117.117	1
615	1	55	PRO	HA	H	3.621	1
616	1	55	PRO	HB2	H	1.716	1
617	1	55	PRO	HB3	H	1.340	1
618	1	55	PRO	HG2	H	0.344	1
619	1	55	PRO	HG3	H	0.398	1
620	1	55	PRO	HD2	H	2.701	1
621	1	55	PRO	HD3	H	2.971	1
622	1	55	PRO	CA	C	61.858	1
623	1	55	PRO	CB	C	31.313	1
624	1	55	PRO	CG	C	27.279	1
625	1	55	PRO	CD	C	50.728	1
626	1	56	ALA	H	H	8.108	1
627	1	56	ALA	HA	H	3.944	1
628	1	56	ALA	HB1	H	1.260	1
629	1	56	ALA	HB2	H	1.260	1
630	1	56	ALA	HB3	H	1.260	1
631	1	56	ALA	CA	C	55.607	1
632	1	56	ALA	CB	C	20.187	1
633	1	56	ALA	N	N	128.124	1
634	1	57	ASN	H	H	8.344	1
635	1	57	ASN	HA	H	5.002	1
636	1	57	ASN	HB2	H	3.017	1
637	1	57	ASN	HB3	H	3.062	1
638	1	57	ASN	HD21	H	7.003	1
639	1	57	ASN	HD22	H	7.521	1
640	1	57	ASN	CA	C	53.566	1
641	1	57	ASN	CB	C	37.273	1
642	1	57	ASN	N	N	110.207	1
643	1	57	ASN	ND2	N	112.216	1
644	1	58	TYR	H	H	8.514	1
645	1	58	TYR	HA	H	4.791	1
646	1	58	TYR	HB2	H	3.673	1
647	1	58	TYR	HB3	H	3.673	1
648	1	58	TYR	HD1	H	7.224	1
649	1	58	TYR	HD2	H	7.224	1
650	1	58	TYR	HE1	H	6.833	1
651	1	58	TYR	HE2	H	6.833	1
652	1	58	TYR	CA	C	59.494	1
653	1	58	TYR	CB	C	38.411	1
654	1	58	TYR	CD1	C	132.035	1
655	1	58	TYR	CD2	C	132.035	1
656	1	58	TYR	CE1	C	118.619	1
657	1	58	TYR	CE2	C	118.619	1
658	1	58	TYR	N	N	119.205	1
659	1	59	VAL	H	H	7.319	1
660	1	59	VAL	HA	H	5.283	1
661	1	59	VAL	HB	H	1.733	1
662	1	59	VAL	HG11	H	0.289	1
663	1	59	VAL	HG12	H	0.289	1
664	1	59	VAL	HG13	H	0.289	1
665	1	59	VAL	HG21	H	0.903	1
666	1	59	VAL	HG22	H	0.903	1
667	1	59	VAL	HG23	H	0.903	1
668	1	59	VAL	CA	C	58.094	1
669	1	59	VAL	CB	C	35.533	1
670	1	59	VAL	CG1	C	20.555	1
671	1	59	VAL	CG2	C	19.662	1
672	1	59	VAL	N	N	108.178	1
673	1	60	GLU	H	H	8.727	1
674	1	60	GLU	HA	H	4.836	1
675	1	60	GLU	HB2	H	2.049	1
676	1	60	GLU	HB3	H	1.877	1
677	1	60	GLU	HG2	H	2.162	1
678	1	60	GLU	HG3	H	2.235	1
679	1	60	GLU	CA	C	53.551	1
680	1	60	GLU	CB	C	33.532	1
681	1	60	GLU	CG	C	35.100	1
682	1	60	GLU	N	N	117.898	1
683	1	61	LYS	H	H	8.819	1
684	1	61	LYS	HA	H	4.332	1
685	1	61	LYS	HB2	H	1.764	1
686	1	61	LYS	HB3	H	1.764	1
687	1	61	LYS	HG2	H	1.525	1
688	1	61	LYS	HG3	H	1.374	1
689	1	61	LYS	HD2	H	1.717	1
690	1	61	LYS	HD3	H	1.717	1
691	1	61	LYS	HE2	H	2.975	1
692	1	61	LYS	HE3	H	2.975	1
693	1	61	LYS	CA	C	57.881	1
694	1	61	LYS	CB	C	32.785	1
695	1	61	LYS	CG	C	25.301	1
696	1	61	LYS	CD	C	29.476	1
697	1	61	LYS	CE	C	42.002	1
698	1	61	LYS	N	N	123.172	1
699	1	62	VAL	H	H	7.871	1
700	1	62	VAL	HA	H	3.972	1
701	1	62	VAL	HB	H	1.823	1
702	1	62	VAL	HG11	H	0.793	1
703	1	62	VAL	HG12	H	0.793	1
704	1	62	VAL	HG13	H	0.793	1
705	1	62	VAL	HG21	H	0.882	1
706	1	62	VAL	HG22	H	0.882	1
707	1	62	VAL	HG23	H	0.882	1
708	1	62	VAL	CA	C	63.169	1
709	1	62	VAL	CB	C	32.636	1
710	1	62	VAL	CG1	C	21.604	1
711	1	62	VAL	CG2	C	21.268	1
712	1	62	VAL	N	N	122.554	1
713	1	63	GLY	H	H	8.586	1
714	1	63	GLY	HA2	H	3.947	1
715	1	63	GLY	HA3	H	3.988	1
716	1	63	GLY	CA	C	45.275	1
717	1	63	GLY	N	N	113.377	1
718	1	64	LEU	H	H	8.119	1
719	1	64	LEU	HA	H	4.303	1
720	1	64	LEU	HB2	H	1.623	1
721	1	64	LEU	HB3	H	1.623	1
722	1	64	LEU	HG	H	1.633	1
723	1	64	LEU	HD11	H	0.870	1
724	1	64	LEU	HD12	H	0.870	1
725	1	64	LEU	HD13	H	0.870	1
726	1	64	LEU	HD21	H	0.923	1
727	1	64	LEU	HD22	H	0.923	1
728	1	64	LEU	HD23	H	0.923	1
729	1	64	LEU	CA	C	55.315	1
730	1	64	LEU	CB	C	42.531	1
731	1	64	LEU	CG	C	27.068	1
732	1	64	LEU	CD1	C	23.544	1
733	1	64	LEU	CD2	C	24.954	1
734	1	64	LEU	N	N	122.287	1
735	1	65	ALA	H	H	8.307	1
736	1	65	ALA	HA	H	4.255	1
737	1	65	ALA	HB1	H	1.367	1
738	1	65	ALA	HB2	H	1.367	1
739	1	65	ALA	HB3	H	1.367	1
740	1	65	ALA	CA	C	52.600	1
741	1	65	ALA	CB	C	19.123	1
742	1	65	ALA	N	N	124.886	1
743	1	66	ALA	H	H	8.172	1
744	1	66	ALA	HA	H	4.201	1
745	1	66	ALA	HB1	H	1.324	1
746	1	66	ALA	HB2	H	1.324	1
747	1	66	ALA	HB3	H	1.324	1
748	1	66	ALA	CA	C	52.539	1
749	1	66	ALA	CB	C	19.202	1
750	1	66	ALA	N	N	123.122	1
751	1	67	ALA	H	H	8.145	1
752	1	67	ALA	HA	H	4.201	1
753	1	67	ALA	HB1	H	1.286	1
754	1	67	ALA	HB2	H	1.286	1
755	1	67	ALA	HB3	H	1.286	1
756	1	67	ALA	CA	C	52.542	1
757	1	67	ALA	CB	C	19.195	1
758	1	67	ALA	N	N	117.807	1

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.37 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.37 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.06 ppm, Outliers: 1 Detail

Release date

2018-04-29

Citation

Structural Basis of TRPV4 N Terminus Interaction with Syndapin/PACSIN1-3 and PIP₂
Goretzki, B., Glogowski, N.A., Diehl, E., Duchardt-Ferner, E., Hacker, C., Gaudet, R., Hellmich, U.A.
Structure (2018), 26, 1583-1159, PubMed 30244966 , DOI 10.1016/j.str.2018.08.002 , Abstract

Related entities 1. PACSIN 3, hsP1, entity 1, : 218 entities Detail

Related entities 2. PACSIN 3, hsP1, entity 2, : 1 : 1 : 5 entities Detail

Experiments performed 29 experiments Detail

1 3D 1H-15N NOESY-HSQC

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 576 uM [U-13C; U-15N] ggPacSH3, 2.88 mM unlabeled PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	Pacsin 3 SH3	[U-13C; U-15N]		576 uM
8	PRR	unlabeled		2.88 mM

2 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 950 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 576 uM [U-13C; U-15N] ggPacSH3, 2.88 mM unlabeled PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	Pacsin 3 SH3	[U-13C; U-15N]		576 uM
8	PRR	unlabeled		2.88 mM

3 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 576 uM [U-13C; U-15N] ggPacSH3, 2.88 mM unlabeled PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	Pacsin 3 SH3	[U-13C; U-15N]		576 uM
8	PRR	unlabeled		2.88 mM

4 3D H(CCO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 576 uM [U-13C; U-15N] ggPacSH3, 2.88 mM unlabeled PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	Pacsin 3 SH3	[U-13C; U-15N]		576 uM
8	PRR	unlabeled		2.88 mM

5 3D H(CCO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 576 uM [U-13C; U-15N] ggPacSH3, 2.88 mM unlabeled PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	Pacsin 3 SH3	[U-13C; U-15N]		576 uM
8	PRR	unlabeled		2.88 mM

6 3D HBHA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 250 uM [U-13C; U-15N] ggPacSH3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
9	Pacsin 3 SH3	[U-13C; U-15N]		250 uM

7 3D HN(CO)CA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 250 uM [U-13C; U-15N] ggPacSH3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
9	Pacsin 3 SH3	[U-13C; U-15N]		250 uM

8 3D HNCA

Instrument

Bruker Avance - 950 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 250 uM [U-13C; U-15N] ggPacSH3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
9	Pacsin 3 SH3	[U-13C; U-15N]		250 uM

9 3D HN(CA)CO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 250 uM [U-13C; U-15N] ggPacSH3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
9	Pacsin 3 SH3	[U-13C; U-15N]		250 uM

10 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 250 uM [U-13C; U-15N] ggPacSH3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
9	Pacsin 3 SH3	[U-13C; U-15N]		250 uM

11 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 250 uM [U-13C; U-15N] ggPacSH3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
9	Pacsin 3 SH3	[U-13C; U-15N]		250 uM

12 2D 13C filtered and 13C edited NOESY-HSQC

Instrument

Bruker Avance - 950 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 576 uM [U-13C; U-15N] ggPacSH3, 2.88 mM unlabeled PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	Pacsin 3 SH3	[U-13C; U-15N]		576 uM
8	PRR	unlabeled		2.88 mM

13 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 950 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 576 uM [U-13C; U-15N] ggPacSH3, 2.88 mM unlabeled PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	Pacsin 3 SH3	[U-13C; U-15N]		576 uM
8	PRR	unlabeled		2.88 mM

14 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 576 uM [U-13C; U-15N] ggPacSH3, 2.88 mM unlabeled PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	Pacsin 3 SH3	[U-13C; U-15N]		576 uM
8	PRR	unlabeled		2.88 mM

15 2D 1H-15N HSQC

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 576 uM [U-13C; U-15N] ggPacSH3, 2.88 mM unlabeled PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	Pacsin 3 SH3	[U-13C; U-15N]		576 uM
8	PRR	unlabeled		2.88 mM

16 3D 13C filtered and 13C edited NOESY-HSQC aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 576 uM [U-13C; U-15N] ggPacSH3, 2.88 mM unlabeled PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	Pacsin 3 SH3	[U-13C; U-15N]		576 uM
8	PRR	unlabeled		2.88 mM

17 3D 13C filtered and 13C edited NOESY-HSQC aliphatic

Instrument

Bruker Avance - 950 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 576 uM [U-13C; U-15N] ggPacSH3, 2.88 mM unlabeled PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	Pacsin 3 SH3	[U-13C; U-15N]		576 uM
8	PRR	unlabeled		2.88 mM

18 2D 13C filtered TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 576 uM [U-13C; U-15N] ggPacSH3, 2.88 mM unlabeled PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	Pacsin 3 SH3	[U-13C; U-15N]		576 uM
8	PRR	unlabeled		2.88 mM

19 3D 13C filtered NOESY

Instrument

Bruker Avance - 950 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 250 uM [U-13C; U-15N] ggPacSH3, 1.25 mM unlabeled PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Pacsin 3 SH3	[U-13C; U-15N]		250 uM
2	PRR	unlabeled		1.25 mM

20 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 950 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 256.8 uM unlabeled ggPacSH3, 1.284 mM selectively 13C P124 and 15N A125 PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
3	Pacsin 3 SH3	unlabeled		256.8 uM
4	PRR	selectively 13C P124 and 15N A125		1.284 mM

21 2D 1H-13C NOESY-HSQC

Instrument

Bruker Avance - 950 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
3	Pacsin 3 SH3	unlabeled		256.8 uM
4	PRR	selectively 13C P124 and 15N A125		1.284 mM

22 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 950 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 235 uM unlabeled ggPacSH3, 1.175 mM selectively 13C K122 P130 PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
12	Pacsin 3 SH3	unlabeled		235 uM
13	PRR	selectively 13C K122 P130		1.175 mM

23 2D 1H-13C NOESY-HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 256.8 uM [U-13C; U-15N] ggPacSH3, 1.284 mM selectively 13C P128 PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
5	Pacsin 3 SH3	[U-13C; U-15N]		256.8 uM
6	PRR	selectively 13C P128		1.284 mM

24 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
5	Pacsin 3 SH3	[U-13C; U-15N]		256.8 uM
6	PRR	selectively 13C P128		1.284 mM

25 2D 1H-13C NOESY-HSQC

Instrument

Bruker Avance - 950 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 235 uM unlabeled ggPacSH3, 1.175 mM selectively 13C P126 PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
10	Pacsin 3 SH3	unlabeled		235 uM
11	PRR	selectively 13C P126		1.175 mM

26 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 950 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 235 uM unlabeled ggPacSH3, 1.175 mM selectively 13C P126 PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
10	Pacsin 3 SH3	unlabeled		235 uM
11	PRR	selectively 13C P126		1.175 mM

27 2D 1H-13C NOESY-HSQC

Instrument

Bruker Avance - 950 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
12	Pacsin 3 SH3	unlabeled		235 uM
13	PRR	selectively 13C K122 P130		1.175 mM

28 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 950 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 229 uM unlabeled ggPacSH3, 1.145 mM selectively 13C P129 K133 PRR, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
14	Pacsin 3 SH3	unlabeled		229 uM
15	PRR	selectively 13C P129 K133		1.145 mM

29 2D 1H-13C NOESY-HSQC

Instrument

Bruker Avance - 950 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
14	Pacsin 3 SH3	unlabeled		229 uM
15	PRR	selectively 13C P129 K133		1.145 mM

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_34211_6f55.nef
Input source #2: Coordindates	6f55.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

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

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60-------
MKVPGVRVRALYDYTGQEADELSFKAGEELMKISEEDEQGWCKGRLLTGHVGLYPANYVEKVGLAAA
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MKVPGVRVRALYDYTGQEADELSFKAGEELMKISEEDEQGWCKGRLLTGHVGLYPANYVEKVGLAAA

Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

-------110-----
TKGPAPNPPPILKVW
|||||||||||||||
TKGPAPNPPPILKVW
--------10-----

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	67	0	0	100.0
B	B	15	0	0	100.0

Content subtype: combined_34211_6f55.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	680		100.0 (chain: A, length: 67)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	1581 (1)	noe	97.0 (chain: A, length: 67), 93.3 (chain: B, length: 15)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 385
  - ¹³C chemical shifts: 227
  - ¹⁵N chemical shifts: 68
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- 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: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	395	385	97.5
¹³C chemical shifts	298	227	76.2
¹⁵N chemical shifts	72	68	94.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	140	137	97.9
¹³C chemical shifts	134	66	49.3
¹⁵N chemical shifts	65	63	96.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	255	248	97.3
¹³C chemical shifts	164	161	98.2
¹⁵N chemical shifts	7	5	71.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	39	39	100.0
¹³C chemical shifts	39	39	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	29	28	96.6
¹³C chemical shifts	28	27	96.4
¹⁵N chemical shifts	1	1	100.0

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 97.0%
  - Entity_assembly_ID: B, Chain length: 15, Sequence coverage: 93.3%
- Total number of restraints: 1559
- Weight of restraints: 1.0 (1559)
- Potential type of restraints: upper-bound-parabolic (1559)
- Range of distance target values: 0.0, 6.0 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- Distance restraints on contact map

Keywords PEPTIDE BINDING PROTEIN, PROTEIN

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BMRB: 34211

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. PACSIN 3, hsP1, entity 1, : 218 entities Detail

Related entities 2. PACSIN 3, hsP1, entity 2, : 1 : 1 : 5 entities Detail

Experiments performed 29 experiments Detail

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