BMRB: 34688

Two-state liquid NMR Structure of a PDZ2 Domain from hPTP1E, apo form

Authors

Ashkinadze, D., Kadavath, H., Chi, C., Friedmann, M., Strotz, D., Kumari, P., Minges, M., Cadalbert, R., Koenigl, S., Guentert, P., Voegeli, B., Riek, R.

Assembly

Tyrosine-protein phosphatase non-receptor type 13 (E.C.3.1.3.48)

Entity

1. Tyrosine-protein phosphatase non-receptor type 13 (E.C.3.1.3.48) (polymer, Thiol state: not present), 96 monomers, 10006.14 Da Detail

PKPGDIFEVE LAKNDNSLGI SVTGGVNTSV RHGGIYVKAV IPQGAAESDG RIHKGDRVLA VNGVSLEGAT HKQAVETLRN TGQVVHLLLE KGQSPT

Formula weight

10006.14 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 603, ¹³C: 265, ¹⁵N: 93 assignments Detail

Download

• NMR-STAR v3.1 (partial)
• BMRB/XML (partial)
• CSV
• TSV

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	PRO	HA	H	4.447	0.002
2	1	1	PRO	HB2	H	1.440	0.004
3	1	1	PRO	HB3	H	2.052	0.002
4	1	1	PRO	HG2	H	1.335	0.008
5	1	1	PRO	HG3	H	1.307	0.009
6	1	1	PRO	HD2	H	3.335	0.010
7	1	1	PRO	HD3	H	3.303	0.007
8	1	1	PRO	CA	C	63.093	0.007
9	1	1	PRO	CB	C	32.116	0.014
10	1	1	PRO	CG	C	26.444	0.026
11	1	1	PRO	CD	C	49.622	0.016
12	1	2	LYS	H	H	8.921	0.001
13	1	2	LYS	HA	H	4.572	0.001
14	1	2	LYS	HB2	H	1.683	0.011
15	1	2	LYS	HB3	H	1.736	0.003
16	1	2	LYS	HG2	H	1.473	0.002
17	1	2	LYS	HD2	H	1.670	0.001
18	1	2	LYS	HE2	H	3.016	0.003
19	1	2	LYS	CA	C	53.591	0.010
20	1	2	LYS	CB	C	31.377	0.020
21	1	2	LYS	CG	C	24.208	0.031
22	1	2	LYS	CD	C	28.579	0.029
23	1	2	LYS	CE	C	42.038	0.001
24	1	2	LYS	N	N	124.734	0.021
25	1	3	PRO	HA	H	3.923	0.003
26	1	3	PRO	HB2	H	2.073	0.004
27	1	3	PRO	HB3	H	1.796	0.002
28	1	3	PRO	HG2	H	1.972	0.001
29	1	3	PRO	HG3	H	2.129	0.002
30	1	3	PRO	HD2	H	3.515	0.002
31	1	3	PRO	HD3	H	3.766	0.002
32	1	3	PRO	CA	C	64.698	0.039
33	1	3	PRO	CB	C	31.576	0.018
34	1	3	PRO	CG	C	27.849	0.020
35	1	3	PRO	CD	C	50.109	0.054
36	1	4	GLY	H	H	9.004	0.001
37	1	4	GLY	HA2	H	3.728	0.004
38	1	4	GLY	HA3	H	4.374	0.001
39	1	4	GLY	CA	C	45.066	0.023
40	1	4	GLY	N	N	113.746	0.005
41	1	5	ASP	H	H	8.466	0.002
42	1	5	ASP	HA	H	4.642	0.010
43	1	5	ASP	HB2	H	2.946	0.003
44	1	5	ASP	HB3	H	2.658	0.021
45	1	5	ASP	CB	C	41.430	0.058
46	1	5	ASP	N	N	121.837	0.013
47	1	6	ILE	H	H	8.367	0.002
48	1	6	ILE	HA	H	5.316	0.003
49	1	6	ILE	HB	H	1.746	0.003
50	1	6	ILE	HG12	H	1.613	0.003
51	1	6	ILE	HG13	H	1.154	0.003
52	1	6	ILE	HG21	H	0.805	0.015
53	1	6	ILE	HG22	H	0.805	0.015
54	1	6	ILE	HG23	H	0.805	0.015
55	1	6	ILE	HD11	H	0.790	0.006
56	1	6	ILE	HD12	H	0.790	0.006
57	1	6	ILE	HD13	H	0.790	0.006
58	1	6	ILE	CA	C	59.608	0.027
59	1	6	ILE	CB	C	38.233	0.033
60	1	6	ILE	CG1	C	27.648	0.019
61	1	6	ILE	CG2	C	17.624	0.009
62	1	6	ILE	CD1	C	12.214	0.064
63	1	6	ILE	N	N	121.756	0.007
64	1	7	PHE	H	H	9.492	0.002
65	1	7	PHE	HA	H	5.051	0.002
66	1	7	PHE	HB2	H	3.013	0.004
67	1	7	PHE	HD2	H	6.992	0.003
68	1	7	PHE	HE2	H	6.766	0.002
69	1	7	PHE	HZ	H	7.338	0.000
70	1	7	PHE	CA	C	55.458	0.103
71	1	7	PHE	CB	C	41.361	0.005
72	1	7	PHE	CD1	C	132.832	0.021
73	1	7	PHE	CE1	C	131.681	0.126
74	1	7	PHE	N	N	126.000	0.009
75	1	8	GLU	H	H	8.480	0.001
76	1	8	GLU	HA	H	5.186	0.001
77	1	8	GLU	HB2	H	1.820	0.005
78	1	8	GLU	HB3	H	1.854	0.013
79	1	8	GLU	HG2	H	2.130	0.003
80	1	8	GLU	CA	C	53.979	0.033
81	1	8	GLU	CB	C	33.446	0.017
82	1	8	GLU	CG	C	37.065	0.058
83	1	8	GLU	N	N	118.929	0.015
84	1	9	VAL	H	H	8.559	0.005
85	1	9	VAL	HA	H	4.107	0.001
86	1	9	VAL	HB	H	1.652	0.003
87	1	9	VAL	HG11	H	0.814	0.002
88	1	9	VAL	HG12	H	0.814	0.002
89	1	9	VAL	HG13	H	0.814	0.002
90	1	9	VAL	HG21	H	0.769	0.009
91	1	9	VAL	HG22	H	0.769	0.009
92	1	9	VAL	HG23	H	0.769	0.009
93	1	9	VAL	CA	C	61.103	0.018
94	1	9	VAL	CB	C	36.823	0.084
95	1	9	VAL	CG1	C	21.386	0.036
96	1	9	VAL	CG2	C	22.534	0.012
97	1	9	VAL	N	N	120.029	0.038
98	1	10	GLU	H	H	7.774	0.003
99	1	10	GLU	HA	H	4.948	0.002
100	1	10	GLU	HB2	H	1.809	0.006
101	1	10	GLU	CA	C	54.843	0.049
102	1	10	GLU	CB	C	30.726	0.007
103	1	10	GLU	N	N	126.283	0.012
104	1	11	LEU	H	H	8.850	0.002
105	1	11	LEU	HA	H	4.615	0.004
106	1	11	LEU	HB2	H	1.321	0.003
107	1	11	LEU	HB3	H	1.250	0.004
108	1	11	LEU	HD11	H	0.714	0.005
109	1	11	LEU	HD12	H	0.714	0.005
110	1	11	LEU	HD13	H	0.714	0.005
111	1	11	LEU	CA	C	53.130	0.078
112	1	11	LEU	CB	C	46.011	0.019
113	1	11	LEU	CD1	C	24.904	0.026
114	1	11	LEU	N	N	126.417	0.004
115	1	12	ALA	H	H	8.466	0.001
116	1	12	ALA	HA	H	5.067	0.002
117	1	12	ALA	HB1	H	1.299	0.002
118	1	12	ALA	HB2	H	1.299	0.002
119	1	12	ALA	HB3	H	1.299	0.002
120	1	12	ALA	CA	C	49.912	0.034
121	1	12	ALA	CB	C	19.159	0.020
122	1	12	ALA	N	N	126.513	0.010
123	1	13	LYS	H	H	8.486	0.003
124	1	13	LYS	HA	H	3.738	0.003
125	1	13	LYS	HB2	H	1.399	0.005
126	1	13	LYS	HB3	H	1.732	0.004
127	1	13	LYS	HD2	H	1.224	0.004
128	1	13	LYS	HD3	H	1.448	0.014
129	1	13	LYS	HE2	H	2.732	0.009
130	1	13	LYS	HE3	H	2.828	0.002
131	1	13	LYS	CA	C	57.801	0.063
132	1	13	LYS	CB	C	34.432	0.029
133	1	13	LYS	CD	C	29.943	0.023
134	1	13	LYS	CE	C	42.415	0.017
135	1	13	LYS	N	N	120.151	0.015
136	1	14	ASN	H	H	8.048	0.001
137	1	14	ASN	HA	H	4.870	0.002
138	1	14	ASN	HB2	H	2.816	0.014
139	1	14	ASN	HB3	H	2.760	0.006
140	1	14	ASN	HD22	H	7.467	0.000
141	1	14	ASN	CB	C	40.583	0.021
142	1	14	ASN	N	N	117.456	0.012
143	1	15	ASP	HA	H	4.229	0.001
144	1	15	ASP	HB2	H	2.511	0.002
145	1	15	ASP	HB3	H	2.886	0.004
146	1	15	ASP	CA	C	55.544	0.010
147	1	15	ASP	CB	C	39.320	0.004
148	1	16	ASN	H	H	8.881	0.001
149	1	16	ASN	HA	H	4.227	0.003
150	1	16	ASN	HB2	H	2.769	0.002
151	1	16	ASN	HB3	H	3.083	0.001
152	1	16	ASN	HD21	H	6.919	0.012
153	1	16	ASN	HD22	H	7.571	0.005
154	1	16	ASN	CA	C	54.219	0.024
155	1	16	ASN	CB	C	38.519	0.012
156	1	16	ASN	N	N	110.546	0.002
157	1	16	ASN	ND2	N	112.820	0.063
158	1	17	SER	H	H	7.895	0.001
159	1	17	SER	HA	H	4.901	0.002
160	1	17	SER	HB2	H	3.753	0.006
161	1	17	SER	HB3	H	3.871	0.003
162	1	17	SER	CA	C	56.497	0.070
163	1	17	SER	CB	C	65.163	0.032
164	1	17	SER	N	N	112.210	0.007
165	1	18	LEU	HA	H	4.168	0.002
166	1	18	LEU	HB2	H	1.438	0.010
167	1	18	LEU	HB3	H	1.760	0.011
168	1	18	LEU	HG	H	1.596	0.003
169	1	18	LEU	HD11	H	0.810	0.015
170	1	18	LEU	HD12	H	0.810	0.015
171	1	18	LEU	HD13	H	0.810	0.015
172	1	18	LEU	HD21	H	0.669	0.006
173	1	18	LEU	HD22	H	0.669	0.006
174	1	18	LEU	HD23	H	0.669	0.006
175	1	18	LEU	CA	C	56.123	0.008
176	1	18	LEU	CB	C	43.265	0.015
177	1	18	LEU	CG	C	26.431	0.113
178	1	18	LEU	CD1	C	25.639	0.051
179	1	18	LEU	CD2	C	23.569	0.018
180	1	19	GLY	H	H	8.761	0.002
181	1	19	GLY	HA2	H	3.834	0.008
182	1	19	GLY	HA3	H	4.158	0.004
183	1	19	GLY	CA	C	46.758	0.029
184	1	19	GLY	N	N	104.989	0.005
185	1	20	ILE	H	H	7.564	0.001
186	1	20	ILE	HA	H	5.052	0.005
187	1	20	ILE	HB	H	1.598	0.006
188	1	20	ILE	HG12	H	1.366	0.008
189	1	20	ILE	HG21	H	0.702	0.006
190	1	20	ILE	HG22	H	0.702	0.006
191	1	20	ILE	HG23	H	0.702	0.006
192	1	20	ILE	HD11	H	0.519	0.003
193	1	20	ILE	HD12	H	0.519	0.003
194	1	20	ILE	HD13	H	0.519	0.003
195	1	20	ILE	CA	C	59.602	0.037
196	1	20	ILE	CB	C	42.750	0.015
197	1	20	ILE	CG1	C	25.564	0.027
198	1	20	ILE	CG2	C	18.478	0.040
199	1	20	ILE	CD1	C	12.802	0.017
200	1	20	ILE	N	N	114.555	0.013
201	1	21	SER	H	H	8.548	0.003
202	1	21	SER	HA	H	5.035	0.003
203	1	21	SER	HB2	H	3.819	0.004
204	1	21	SER	HG	H	1.608	0.000
205	1	21	SER	CA	C	55.998	0.038
206	1	21	SER	CB	C	65.406	0.016
207	1	21	SER	N	N	119.076	0.013
208	1	22	VAL	H	H	9.164	0.002
209	1	22	VAL	HA	H	5.493	0.004
210	1	22	VAL	HB	H	2.103	0.002
211	1	22	VAL	HG11	H	0.538	0.007
212	1	22	VAL	HG12	H	0.538	0.007
213	1	22	VAL	HG13	H	0.538	0.007
214	1	22	VAL	HG21	H	0.598	0.008
215	1	22	VAL	HG22	H	0.598	0.008
216	1	22	VAL	HG23	H	0.598	0.008
217	1	22	VAL	CA	C	59.283	0.020
218	1	22	VAL	CB	C	35.530	0.045
219	1	22	VAL	CG1	C	21.220	0.008
220	1	22	VAL	CG2	C	17.089	0.083
221	1	22	VAL	N	N	116.823	0.011
222	1	23	THR	H	H	9.260	0.001
223	1	23	THR	HA	H	4.724	0.003
224	1	23	THR	HB	H	3.884	0.006
225	1	23	THR	HG21	H	1.086	0.001
226	1	23	THR	HG22	H	1.086	0.001
227	1	23	THR	HG23	H	1.086	0.001
228	1	23	THR	CB	C	70.739	0.018
229	1	23	THR	CG2	C	18.755	0.031
230	1	23	THR	N	N	116.022	0.008
231	1	24	GLY	H	H	8.383	0.002
232	1	24	GLY	HA2	H	5.323	0.005
233	1	24	GLY	HA3	H	4.064	0.004
234	1	24	GLY	CA	C	44.658	0.048
235	1	24	GLY	N	N	112.144	0.010
236	1	25	GLY	H	H	7.443	0.003
237	1	25	GLY	HA2	H	3.707	0.018
238	1	25	GLY	HA3	H	4.597	0.004
239	1	25	GLY	CA	C	43.773	0.048
240	1	25	GLY	N	N	107.115	0.005
241	1	26	VAL	H	H	8.099	0.001
242	1	26	VAL	HA	H	4.111	0.001
243	1	26	VAL	HB	H	2.063	0.001
244	1	26	VAL	HG11	H	0.886	0.011
245	1	26	VAL	HG12	H	0.886	0.011
246	1	26	VAL	HG13	H	0.886	0.011
247	1	26	VAL	HG21	H	0.848	0.001
248	1	26	VAL	HG22	H	0.848	0.001
249	1	26	VAL	HG23	H	0.848	0.001
250	1	26	VAL	CA	C	64.202	0.040
251	1	26	VAL	CB	C	31.759	0.043
252	1	26	VAL	CG1	C	21.033	0.056
253	1	26	VAL	CG2	C	19.671	0.054
254	1	26	VAL	N	N	116.980	0.010
255	1	27	ASN	H	H	8.801	0.002
256	1	27	ASN	HA	H	4.788	0.000
257	1	27	ASN	HB2	H	2.856	0.003
258	1	27	ASN	HB3	H	3.071	0.003
259	1	27	ASN	HD21	H	7.154	0.001
260	1	27	ASN	HD22	H	7.719	0.001
261	1	27	ASN	CB	C	37.688	0.034
262	1	27	ASN	N	N	117.796	0.022
263	1	27	ASN	ND2	N	115.180	0.018
264	1	28	THR	H	H	7.822	0.000
265	1	28	THR	HA	H	4.717	0.024
266	1	28	THR	HB	H	4.416	0.003
267	1	28	THR	HG21	H	1.065	0.003
268	1	28	THR	HG22	H	1.065	0.003
269	1	28	THR	HG23	H	1.065	0.003
270	1	28	THR	CB	C	71.133	0.051
271	1	28	THR	N	N	111.455	0.010
272	1	29	SER	HA	H	4.522	0.001
273	1	29	SER	HB2	H	3.866	0.002
274	1	29	SER	HB3	H	3.993	0.000
275	1	29	SER	CA	C	58.299	0.022
276	1	29	SER	CB	C	63.730	0.022
277	1	30	VAL	H	H	7.553	0.003
278	1	30	VAL	HA	H	4.067	0.001
279	1	30	VAL	HB	H	2.119	0.002
280	1	30	VAL	HG11	H	0.952	0.030
281	1	30	VAL	HG12	H	0.952	0.030
282	1	30	VAL	HG13	H	0.952	0.030
283	1	30	VAL	HG21	H	1.051	0.021
284	1	30	VAL	HG22	H	1.051	0.021
285	1	30	VAL	HG23	H	1.051	0.021
286	1	30	VAL	CA	C	62.065	0.013
287	1	30	VAL	CB	C	32.319	0.017
288	1	30	VAL	CG1	C	21.124	0.025
289	1	30	VAL	CG2	C	20.335	0.020
290	1	30	VAL	N	N	118.283	0.020
291	1	31	ARG	H	H	8.506	0.003
292	1	31	ARG	HA	H	3.971	0.001
293	1	31	ARG	HB2	H	1.624	0.002
294	1	31	ARG	HB3	H	1.527	0.001
295	1	31	ARG	HG2	H	1.065	0.004
296	1	31	ARG	HG3	H	1.319	0.002
297	1	31	ARG	HD2	H	3.002	0.002
298	1	31	ARG	CA	C	58.072	0.038
299	1	31	ARG	CG	C	26.517	0.010
300	1	31	ARG	CD	C	43.168	0.011
301	1	31	ARG	N	N	124.947	0.019
302	1	32	HIS	HA	H	4.551	0.002
303	1	32	HIS	HB2	H	3.229	0.001
304	1	32	HIS	HB3	H	3.337	0.002
305	1	32	HIS	HD2	H	6.976	0.003
306	1	32	HIS	CA	C	56.987	0.006
307	1	32	HIS	CB	C	29.073	0.026
308	1	33	GLY	H	H	8.466	0.008
309	1	33	GLY	HA2	H	3.731	0.004
310	1	33	GLY	HA3	H	3.899	0.007
311	1	33	GLY	CA	C	46.664	0.041
312	1	33	GLY	N	N	109.530	0.024
313	1	34	GLY	H	H	7.772	0.002
314	1	34	GLY	HA2	H	3.917	0.010
315	1	34	GLY	HA3	H	3.344	0.002
316	1	34	GLY	CA	C	44.564	0.029
317	1	34	GLY	N	N	104.988	0.011
318	1	35	ILE	H	H	8.352	0.002
319	1	35	ILE	HA	H	4.709	0.000
320	1	35	ILE	HB	H	2.090	0.003
321	1	35	ILE	HG12	H	1.084	0.012
322	1	35	ILE	HG13	H	1.745	0.012
323	1	35	ILE	HG21	H	0.553	0.013
324	1	35	ILE	HG22	H	0.553	0.013
325	1	35	ILE	HG23	H	0.553	0.013
326	1	35	ILE	HD11	H	0.483	0.004
327	1	35	ILE	HD12	H	0.483	0.004
328	1	35	ILE	HD13	H	0.483	0.004
329	1	35	ILE	CB	C	35.684	0.035
330	1	35	ILE	CG1	C	25.644	0.113
331	1	35	ILE	CG2	C	16.424	0.029
332	1	35	ILE	CD1	C	8.723	0.021
333	1	35	ILE	N	N	119.550	0.026
334	1	36	TYR	H	H	8.930	0.001
335	1	36	TYR	HA	H	5.286	0.004
336	1	36	TYR	HB2	H	2.426	0.004
337	1	36	TYR	HB3	H	2.605	0.001
338	1	36	TYR	HD2	H	6.925	0.004
339	1	36	TYR	HE2	H	6.798	0.005
340	1	36	TYR	CA	C	55.817	0.024
341	1	36	TYR	CB	C	42.399	0.012
342	1	36	TYR	N	N	123.225	0.010
343	1	37	VAL	H	H	9.257	0.002
344	1	37	VAL	HA	H	3.814	0.002
345	1	37	VAL	HB	H	2.243	0.003
346	1	37	VAL	HG11	H	0.623	0.002
347	1	37	VAL	HG12	H	0.623	0.002
348	1	37	VAL	HG13	H	0.623	0.002
349	1	37	VAL	HG21	H	0.673	0.021
350	1	37	VAL	HG22	H	0.673	0.021
351	1	37	VAL	HG23	H	0.673	0.021
352	1	37	VAL	CA	C	64.451	0.018
353	1	37	VAL	CB	C	31.319	0.043
354	1	37	VAL	CG1	C	21.562	0.080
355	1	37	VAL	CG2	C	20.874	0.066
356	1	37	VAL	N	N	120.406	0.016
357	1	38	LYS	H	H	9.552	0.001
358	1	38	LYS	HA	H	4.219	0.003
359	1	38	LYS	HB2	H	1.422	0.003
360	1	38	LYS	HB3	H	1.612	0.010
361	1	38	LYS	HG2	H	1.209	0.002
362	1	38	LYS	HG3	H	1.349	0.000
363	1	38	LYS	HE2	H	2.913	0.005
364	1	38	LYS	CA	C	57.068	0.047
365	1	38	LYS	CB	C	33.820	0.034
366	1	38	LYS	CG	C	24.572	0.029
367	1	38	LYS	CE	C	42.111	0.007
368	1	38	LYS	N	N	135.339	0.008
369	1	39	ALA	H	H	7.435	0.001
370	1	39	ALA	HA	H	4.451	0.003
371	1	39	ALA	HB1	H	1.230	0.010
372	1	39	ALA	HB2	H	1.230	0.010
373	1	39	ALA	HB3	H	1.230	0.010
374	1	39	ALA	CA	C	51.632	0.055
375	1	39	ALA	CB	C	21.920	0.047
376	1	39	ALA	N	N	117.377	0.010
377	1	40	VAL	H	H	8.634	0.003
378	1	40	VAL	HA	H	4.218	0.011
379	1	40	VAL	HB	H	1.944	0.006
380	1	40	VAL	HG11	H	0.697	0.021
381	1	40	VAL	HG12	H	0.697	0.021
382	1	40	VAL	HG13	H	0.697	0.021
383	1	40	VAL	HG21	H	0.734	0.007
384	1	40	VAL	HG22	H	0.734	0.007
385	1	40	VAL	HG23	H	0.734	0.007
386	1	40	VAL	CA	C	61.715	0.033
387	1	40	VAL	CB	C	31.650	0.015
388	1	40	VAL	CG1	C	20.696	0.021
389	1	40	VAL	CG2	C	21.460	0.018
390	1	40	VAL	N	N	121.519	0.022
391	1	41	ILE	H	H	7.812	0.004
392	1	41	ILE	HA	H	4.064	0.004
393	1	41	ILE	HB	H	1.572	0.007
394	1	41	ILE	HG12	H	1.091	0.046
395	1	41	ILE	HG13	H	1.297	0.019
396	1	41	ILE	HG21	H	0.920	0.001
397	1	41	ILE	HG22	H	0.920	0.001
398	1	41	ILE	HG23	H	0.920	0.001
399	1	41	ILE	HD11	H	0.653	0.002
400	1	41	ILE	HD12	H	0.653	0.002
401	1	41	ILE	HD13	H	0.653	0.002
402	1	41	ILE	CA	C	59.008	0.037
403	1	41	ILE	CB	C	38.144	0.014
404	1	41	ILE	CG1	C	27.482	0.024
405	1	41	ILE	CG2	C	16.096	0.019
406	1	41	ILE	CD1	C	10.891	0.011
407	1	41	ILE	N	N	129.151	0.010
408	1	42	PRO	HA	H	4.453	0.003
409	1	42	PRO	HB2	H	2.373	0.004
410	1	42	PRO	HB3	H	1.836	0.005
411	1	42	PRO	HG2	H	2.104	0.005
412	1	42	PRO	HG3	H	1.962	0.006
413	1	42	PRO	HD2	H	3.564	0.004
414	1	42	PRO	HD3	H	4.061	0.001
415	1	42	PRO	CA	C	64.449	0.047
416	1	42	PRO	CB	C	31.665	0.009
417	1	42	PRO	CG	C	27.666	0.044
418	1	42	PRO	CD	C	51.841	0.031
419	1	43	GLN	H	H	9.338	0.001
420	1	43	GLN	HA	H	3.826	0.001
421	1	43	GLN	HB2	H	2.293	0.005
422	1	43	GLN	HB3	H	2.359	0.003
423	1	43	GLN	HG2	H	2.217	0.001
424	1	43	GLN	HG3	H	2.305	0.002
425	1	43	GLN	CA	C	58.193	0.019
426	1	43	GLN	CB	C	26.256	0.011
427	1	43	GLN	CG	C	35.113	0.016
428	1	43	GLN	N	N	116.855	0.006
429	1	44	GLY	H	H	7.792	0.011
430	1	44	GLY	HA2	H	4.287	0.003
431	1	44	GLY	HA3	H	3.825	0.003
432	1	44	GLY	CA	C	44.774	0.100
433	1	44	GLY	N	N	106.012	0.009
434	1	45	ALA	H	H	8.800	0.341
435	1	45	ALA	HA	H	4.033	0.005
436	1	45	ALA	HB1	H	1.461	0.004
437	1	45	ALA	HB2	H	1.461	0.004
438	1	45	ALA	HB3	H	1.461	0.004
439	1	45	ALA	CA	C	55.034	0.040
440	1	45	ALA	CB	C	18.365	0.011
441	1	45	ALA	N	N	120.796	0.010
442	1	46	ALA	H	H	7.744	0.003
443	1	46	ALA	HA	H	4.036	0.002
444	1	46	ALA	HB1	H	1.253	0.003
445	1	46	ALA	HB2	H	1.253	0.003
446	1	46	ALA	HB3	H	1.253	0.003
447	1	46	ALA	CA	C	54.904	0.018
448	1	46	ALA	CB	C	18.440	0.014
449	1	46	ALA	N	N	119.176	0.035
450	1	47	GLU	H	H	9.339	0.002
451	1	47	GLU	HA	H	3.770	0.005
452	1	47	GLU	HB2	H	1.914	0.001
453	1	47	GLU	HB3	H	2.079	0.010
454	1	47	GLU	CA	C	59.847	0.029
455	1	47	GLU	CB	C	29.526	0.013
456	1	47	GLU	N	N	124.639	0.002
457	1	48	SER	H	H	7.971	0.002
458	1	48	SER	HA	H	4.080	0.004
459	1	48	SER	HB2	H	3.882	0.005
460	1	48	SER	CA	C	61.216	0.026
461	1	48	SER	CB	C	63.081	0.006
462	1	48	SER	N	N	113.435	0.017
463	1	49	ASP	H	H	7.605	0.002
464	1	49	ASP	HA	H	4.355	0.004
465	1	49	ASP	HB2	H	2.565	0.005
466	1	49	ASP	HB3	H	2.641	0.002
467	1	49	ASP	CA	C	57.223	0.024
468	1	49	ASP	CB	C	44.216	0.007
469	1	49	ASP	N	N	120.055	0.009
470	1	50	GLY	H	H	7.358	0.004
471	1	50	GLY	HA2	H	3.863	0.005
472	1	50	GLY	HA3	H	4.059	0.004
473	1	50	GLY	CA	C	46.393	0.051
474	1	50	GLY	N	N	102.961	0.007
475	1	51	ARG	H	H	7.929	0.010
476	1	51	ARG	HA	H	4.284	0.010
477	1	51	ARG	HB2	H	1.766	0.003
478	1	51	ARG	HB3	H	2.013	0.004
479	1	51	ARG	HG2	H	1.668	0.001
480	1	51	ARG	HG3	H	1.750	0.000
481	1	51	ARG	HD2	H	3.113	0.002
482	1	51	ARG	HD3	H	3.379	0.001
483	1	51	ARG	HE	H	8.889	0.002
484	1	51	ARG	CA	C	57.910	0.027
485	1	51	ARG	CB	C	33.151	0.063
486	1	51	ARG	CD	C	44.006	0.010
487	1	51	ARG	N	N	117.597	0.017
488	1	52	ILE	H	H	8.248	0.003
489	1	52	ILE	HA	H	4.193	0.002
490	1	52	ILE	HB	H	1.363	0.005
491	1	52	ILE	HG12	H	0.861	0.004
492	1	52	ILE	HG13	H	1.711	0.002
493	1	52	ILE	HG21	H	0.735	0.001
494	1	52	ILE	HG22	H	0.735	0.001
495	1	52	ILE	HG23	H	0.735	0.001
496	1	52	ILE	HD11	H	0.722	0.010
497	1	52	ILE	HD12	H	0.722	0.010
498	1	52	ILE	HD13	H	0.722	0.010
499	1	52	ILE	CA	C	61.410	0.021
500	1	52	ILE	CB	C	39.683	0.018
501	1	52	ILE	CG1	C	28.150	0.048
502	1	52	ILE	CG2	C	17.889	0.010
503	1	52	ILE	CD1	C	14.658	0.003
504	1	52	ILE	N	N	120.137	0.017
505	1	53	HIS	H	H	9.025	0.001
506	1	53	HIS	HA	H	4.764	0.007
507	1	53	HIS	HB2	H	2.865	0.001
508	1	53	HIS	HB3	H	3.236	0.001
509	1	53	HIS	HD2	H	7.137	0.003
510	1	53	HIS	CB	C	33.718	0.021
511	1	53	HIS	N	N	123.674	0.003
512	1	54	LYS	H	H	8.651	0.002
513	1	54	LYS	HA	H	3.599	0.001
514	1	54	LYS	HB2	H	1.640	0.002
515	1	54	LYS	HB3	H	1.722	0.008
516	1	54	LYS	HG2	H	1.444	0.008
517	1	54	LYS	HG3	H	1.251	0.002
518	1	54	LYS	HE2	H	3.021	0.003
519	1	54	LYS	CA	C	58.254	0.021
520	1	54	LYS	CB	C	32.219	0.052
521	1	54	LYS	CG	C	24.208	0.017
522	1	54	LYS	CE	C	42.020	0.010
523	1	54	LYS	N	N	120.830	0.011
524	1	55	GLY	H	H	9.128	0.002
525	1	55	GLY	HA2	H	3.604	0.003
526	1	55	GLY	HA3	H	4.603	0.005
527	1	55	GLY	CA	C	44.890	0.050
528	1	55	GLY	N	N	114.657	0.016
529	1	56	ASP	H	H	8.028	0.002
530	1	56	ASP	HA	H	4.869	0.004
531	1	56	ASP	HB2	H	2.578	0.012
532	1	56	ASP	HB3	H	2.681	0.013
533	1	56	ASP	CA	C	55.836	0.000
534	1	56	ASP	CB	C	41.045	0.062
535	1	56	ASP	N	N	121.950	0.006
536	1	57	ARG	H	H	9.066	0.002
537	1	57	ARG	HA	H	4.589	0.002
538	1	57	ARG	HB2	H	1.647	0.003
539	1	57	ARG	HB3	H	1.852	0.005
540	1	57	ARG	HG2	H	0.768	0.007
541	1	57	ARG	HG3	H	0.909	0.005
542	1	57	ARG	HD2	H	2.822	0.003
543	1	57	ARG	HD3	H	3.000	0.003
544	1	57	ARG	HE	H	7.394	0.003
545	1	57	ARG	CB	C	33.575	0.025
546	1	57	ARG	CG	C	27.418	0.033
547	1	57	ARG	CD	C	44.241	0.017
548	1	57	ARG	N	N	123.605	0.008
549	1	58	VAL	H	H	8.926	0.002
550	1	58	VAL	HA	H	3.862	0.002
551	1	58	VAL	HB	H	1.700	0.009
552	1	58	VAL	HG11	H	0.539	0.004
553	1	58	VAL	HG12	H	0.539	0.004
554	1	58	VAL	HG13	H	0.539	0.004
555	1	58	VAL	HG21	H	0.501	0.008
556	1	58	VAL	HG22	H	0.501	0.008
557	1	58	VAL	HG23	H	0.501	0.008
558	1	58	VAL	CA	C	62.188	0.048
559	1	58	VAL	CB	C	30.894	0.162
560	1	58	VAL	CG1	C	22.389	0.028
561	1	58	VAL	CG2	C	19.908	0.009
562	1	58	VAL	N	N	126.470	0.010
563	1	59	LEU	H	H	9.184	0.011
564	1	59	LEU	HA	H	4.297	0.002
565	1	59	LEU	HB2	H	1.384	0.010
566	1	59	LEU	HB3	H	1.326	0.004
567	1	59	LEU	HG	H	1.413	0.083
568	1	59	LEU	HD11	H	0.696	0.003
569	1	59	LEU	HD12	H	0.696	0.003
570	1	59	LEU	HD13	H	0.696	0.003
571	1	59	LEU	HD21	H	0.624	0.006
572	1	59	LEU	HD22	H	0.624	0.006
573	1	59	LEU	HD23	H	0.624	0.006
574	1	59	LEU	CA	C	56.112	0.020
575	1	59	LEU	CB	C	42.664	0.030
576	1	59	LEU	CG	C	27.230	0.039
577	1	59	LEU	CD1	C	25.709	0.070
578	1	59	LEU	CD2	C	21.792	0.136
579	1	59	LEU	N	N	127.235	0.008
580	1	60	ALA	H	H	7.735	0.003
581	1	60	ALA	HA	H	4.944	0.005
582	1	60	ALA	HB1	H	1.059	0.009
583	1	60	ALA	HB2	H	1.059	0.009
584	1	60	ALA	HB3	H	1.059	0.009
585	1	60	ALA	CA	C	52.256	0.016
586	1	60	ALA	CB	C	21.916	0.021
587	1	60	ALA	N	N	118.989	0.074
588	1	61	VAL	H	H	8.236	0.004
589	1	61	VAL	HA	H	4.458	0.001
590	1	61	VAL	HB	H	1.711	0.002
591	1	61	VAL	HG21	H	0.635	0.067
592	1	61	VAL	HG22	H	0.635	0.067
593	1	61	VAL	HG23	H	0.635	0.067
594	1	61	VAL	CA	C	60.468	0.042
595	1	61	VAL	CB	C	34.096	0.023
596	1	61	VAL	CG2	C	20.767	0.595
597	1	61	VAL	N	N	120.091	0.013
598	1	62	ASN	H	H	10.415	0.001
599	1	62	ASN	HA	H	4.539	0.004
600	1	62	ASN	HB2	H	2.982	0.004
601	1	62	ASN	HB3	H	3.164	0.005
602	1	62	ASN	HD21	H	7.375	0.001
603	1	62	ASN	HD22	H	7.850	0.003
604	1	62	ASN	CA	C	54.211	0.079
605	1	62	ASN	CB	C	36.932	0.041
606	1	62	ASN	N	N	128.965	0.005
607	1	62	ASN	ND2	N	113.061	0.008
608	1	63	GLY	H	H	9.076	0.002
609	1	63	GLY	HA2	H	3.489	0.003
610	1	63	GLY	HA3	H	4.020	0.001
611	1	63	GLY	CA	C	45.179	0.013
612	1	63	GLY	N	N	103.411	0.014
613	1	64	VAL	H	H	7.993	0.004
614	1	64	VAL	HA	H	3.939	0.003
615	1	64	VAL	HB	H	2.181	0.002
616	1	64	VAL	HG11	H	0.891	0.001
617	1	64	VAL	HG12	H	0.891	0.001
618	1	64	VAL	HG13	H	0.891	0.001
619	1	64	VAL	HG21	H	0.877	0.009
620	1	64	VAL	HG22	H	0.877	0.009
621	1	64	VAL	HG23	H	0.877	0.009
622	1	64	VAL	CA	C	62.149	0.018
623	1	64	VAL	CB	C	31.536	0.031
624	1	64	VAL	CG1	C	20.913	0.059
625	1	64	VAL	N	N	123.737	0.031
626	1	65	SER	H	H	8.642	0.001
627	1	65	SER	HA	H	4.333	0.004
628	1	65	SER	HB2	H	3.793	0.003
629	1	65	SER	HB3	H	4.028	0.003
630	1	65	SER	CA	C	58.322	0.037
631	1	65	SER	CB	C	63.863	0.049
632	1	65	SER	N	N	121.034	0.047
633	1	66	LEU	H	H	8.195	0.005
634	1	66	LEU	HA	H	4.425	0.004
635	1	66	LEU	HB2	H	1.409	0.009
636	1	66	LEU	HB3	H	1.668	0.006
637	1	66	LEU	HD11	H	0.633	0.016
638	1	66	LEU	HD12	H	0.633	0.016
639	1	66	LEU	HD13	H	0.633	0.016
640	1	66	LEU	HD21	H	0.661	0.012
641	1	66	LEU	HD22	H	0.661	0.012
642	1	66	LEU	HD23	H	0.661	0.012
643	1	66	LEU	CA	C	53.852	0.046
644	1	66	LEU	CB	C	40.933	0.027
645	1	66	LEU	CD1	C	25.498	0.027
646	1	66	LEU	CD2	C	22.421	0.035
647	1	66	LEU	N	N	125.292	0.006
648	1	67	GLU	H	H	8.269	0.002
649	1	67	GLU	HA	H	4.019	0.003
650	1	67	GLU	HB2	H	1.895	0.011
651	1	67	GLU	HB3	H	1.858	0.010
652	1	67	GLU	HG2	H	2.157	0.002
653	1	67	GLU	CA	C	58.557	0.045
654	1	67	GLU	CB	C	28.896	0.016
655	1	67	GLU	CG	C	35.830	0.007
656	1	67	GLU	N	N	123.418	0.008
657	1	68	GLY	H	H	8.977	0.002
658	1	68	GLY	HA2	H	3.653	0.003
659	1	68	GLY	HA3	H	4.104	0.003
660	1	68	GLY	CA	C	45.412	0.059
661	1	68	GLY	N	N	115.682	0.007
662	1	69	ALA	H	H	7.844	0.002
663	1	69	ALA	HA	H	4.474	0.003
664	1	69	ALA	HB1	H	1.371	0.004
665	1	69	ALA	HB2	H	1.371	0.004
666	1	69	ALA	HB3	H	1.371	0.004
667	1	69	ALA	CA	C	52.557	0.013
668	1	69	ALA	CB	C	19.365	0.034
669	1	69	ALA	N	N	122.184	0.011
670	1	70	THR	H	H	8.223	0.002
671	1	70	THR	HA	H	4.507	0.009
672	1	70	THR	HB	H	4.744	0.003
673	1	70	THR	HG21	H	1.278	0.002
674	1	70	THR	HG22	H	1.278	0.002
675	1	70	THR	HG23	H	1.278	0.002
676	1	70	THR	CA	C	60.723	0.020
677	1	70	THR	CG2	C	21.808	0.017
678	1	70	THR	N	N	111.444	0.005
679	1	71	HIS	H	H	9.156	0.001
680	1	71	HIS	HA	H	3.945	0.003
681	1	71	HIS	HB2	H	3.612	0.013
682	1	71	HIS	HB3	H	3.134	0.010
683	1	71	HIS	HD2	H	6.723	0.004
684	1	71	HIS	CA	C	61.971	0.038
685	1	71	HIS	CB	C	29.870	0.025
686	1	71	HIS	N	N	121.899	0.005
687	1	72	LYS	H	H	8.516	0.002
688	1	72	LYS	HA	H	3.818	0.003
689	1	72	LYS	HB2	H	1.904	0.004
690	1	72	LYS	HB3	H	1.684	0.010
691	1	72	LYS	HG2	H	1.345	0.003
692	1	72	LYS	HG3	H	1.474	0.001
693	1	72	LYS	HE2	H	2.973	0.005
694	1	72	LYS	CA	C	59.600	0.011
695	1	72	LYS	CB	C	32.732	0.008
696	1	72	LYS	CG	C	24.803	0.058
697	1	72	LYS	CE	C	42.112	0.011
698	1	72	LYS	N	N	116.785	0.008
699	1	73	GLN	H	H	7.652	0.004
700	1	73	GLN	HA	H	4.001	0.006
701	1	73	GLN	HB2	H	2.237	0.003
702	1	73	GLN	HB3	H	1.959	0.004
703	1	73	GLN	HG2	H	2.351	0.002
704	1	73	GLN	HE21	H	6.776	0.001
705	1	73	GLN	HE22	H	7.459	0.000
706	1	73	GLN	CA	C	58.391	0.028
707	1	73	GLN	CB	C	28.386	0.036
708	1	73	GLN	CG	C	34.025	0.177
709	1	73	GLN	N	N	117.591	0.008
710	1	73	GLN	NE2	N	111.102	0.007
711	1	74	ALA	H	H	8.452	0.003
712	1	74	ALA	HA	H	3.811	0.002
713	1	74	ALA	HB1	H	1.326	0.007
714	1	74	ALA	HB2	H	1.326	0.007
715	1	74	ALA	HB3	H	1.326	0.007
716	1	74	ALA	CA	C	55.595	0.006
717	1	74	ALA	CB	C	18.884	0.039
718	1	74	ALA	N	N	123.996	0.005
719	1	75	VAL	H	H	8.233	0.006
720	1	75	VAL	HA	H	3.343	0.002
721	1	75	VAL	HB	H	1.960	0.004
722	1	75	VAL	HG11	H	0.827	0.004
723	1	75	VAL	HG12	H	0.827	0.004
724	1	75	VAL	HG13	H	0.827	0.004
725	1	75	VAL	HG21	H	0.658	0.006
726	1	75	VAL	HG22	H	0.658	0.006
727	1	75	VAL	HG23	H	0.658	0.006
728	1	75	VAL	CA	C	67.241	0.019
729	1	75	VAL	CB	C	31.499	0.035
730	1	75	VAL	CG1	C	20.935	0.033
731	1	75	VAL	CG2	C	22.315	0.032
732	1	75	VAL	N	N	117.396	0.045
733	1	76	GLU	H	H	8.103	0.002
734	1	76	GLU	HA	H	3.957	0.005
735	1	76	GLU	HB2	H	1.980	0.005
736	1	76	GLU	HB3	H	2.051	0.006
737	1	76	GLU	HG2	H	2.251	0.002
738	1	76	GLU	HG3	H	2.327	0.007
739	1	76	GLU	CA	C	59.372	0.032
740	1	76	GLU	CB	C	28.847	0.036
741	1	76	GLU	CG	C	36.248	0.023
742	1	76	GLU	N	N	120.318	0.017
743	1	77	THR	H	H	8.199	0.002
744	1	77	THR	HA	H	3.866	0.005
745	1	77	THR	HB	H	4.203	0.005
746	1	77	THR	HG21	H	1.034	0.008
747	1	77	THR	HG22	H	1.034	0.008
748	1	77	THR	HG23	H	1.034	0.008
749	1	77	THR	CA	C	67.227	0.106
750	1	77	THR	CB	C	68.368	0.019
751	1	77	THR	CG2	C	20.903	0.014
752	1	77	THR	N	N	117.323	0.039
753	1	78	LEU	H	H	7.867	0.011
754	1	78	LEU	HA	H	3.802	0.004
755	1	78	LEU	HB2	H	1.378	0.001
756	1	78	LEU	HB3	H	1.840	0.002
757	1	78	LEU	HG	H	1.546	0.004
758	1	78	LEU	HD11	H	0.641	0.005
759	1	78	LEU	HD12	H	0.641	0.005
760	1	78	LEU	HD13	H	0.641	0.005
761	1	78	LEU	HD21	H	0.825	0.004
762	1	78	LEU	HD22	H	0.825	0.004
763	1	78	LEU	HD23	H	0.825	0.004
764	1	78	LEU	CA	C	58.088	0.034
765	1	78	LEU	CB	C	41.831	0.017
766	1	78	LEU	CG	C	27.489	0.026
767	1	78	LEU	CD1	C	23.872	0.031
768	1	78	LEU	N	N	119.765	0.013
769	1	79	ARG	H	H	8.169	0.003
770	1	79	ARG	HA	H	4.062	0.001
771	1	79	ARG	HB2	H	1.891	0.002
772	1	79	ARG	HG2	H	1.628	0.001
773	1	79	ARG	HG3	H	1.736	0.003
774	1	79	ARG	HD2	H	3.140	0.012
775	1	79	ARG	HD3	H	3.173	0.011
776	1	79	ARG	CA	C	58.712	0.038
777	1	79	ARG	CB	C	30.508	0.015
778	1	79	ARG	CG	C	27.114	0.040
779	1	79	ARG	CD	C	43.554	0.024
780	1	79	ARG	N	N	121.115	0.029
781	1	80	ASN	H	H	7.733	0.004
782	1	80	ASN	HA	H	4.908	0.001
783	1	80	ASN	HB2	H	2.694	0.004
784	1	80	ASN	HB3	H	2.959	0.002
785	1	80	ASN	HD21	H	6.886	0.001
786	1	80	ASN	CA	C	52.665	0.027
787	1	80	ASN	CB	C	37.315	0.024
788	1	80	ASN	N	N	119.461	0.044
789	1	81	THR	H	H	7.581	0.003
790	1	81	THR	HA	H	4.380	0.001
791	1	81	THR	HB	H	4.242	0.001
792	1	81	THR	HG21	H	1.228	0.002
793	1	81	THR	HG22	H	1.228	0.002
794	1	81	THR	HG23	H	1.228	0.002
795	1	81	THR	CA	C	59.900	0.035
796	1	81	THR	CB	C	72.810	0.014
797	1	81	THR	CG2	C	22.331	0.027
798	1	81	THR	N	N	109.745	0.016
799	1	82	GLY	H	H	8.438	0.002
800	1	82	GLY	HA2	H	3.715	0.002
801	1	82	GLY	HA3	H	4.378	0.001
802	1	82	GLY	CA	C	43.994	0.050
803	1	82	GLY	N	N	109.733	0.020
804	1	83	GLN	H	H	8.201	0.002
805	1	83	GLN	HA	H	3.941	0.003
806	1	83	GLN	HB2	H	2.037	0.011
807	1	83	GLN	HB3	H	2.087	0.006
808	1	83	GLN	HG2	H	2.438	0.001
809	1	83	GLN	HE21	H	6.929	0.002
810	1	83	GLN	HE22	H	7.460	0.001
811	1	83	GLN	CA	C	58.409	0.037
812	1	83	GLN	CB	C	28.788	0.024
813	1	83	GLN	CG	C	33.810	0.016
814	1	83	GLN	N	N	117.482	0.053
815	1	83	GLN	NE2	N	112.679	0.037
816	1	84	VAL	H	H	7.704	0.002
817	1	84	VAL	HA	H	4.649	0.003
818	1	84	VAL	HB	H	1.798	0.002
819	1	84	VAL	HG11	H	0.664	0.005
820	1	84	VAL	HG12	H	0.664	0.005
821	1	84	VAL	HG13	H	0.664	0.005
822	1	84	VAL	HG21	H	0.832	0.002
823	1	84	VAL	HG22	H	0.832	0.002
824	1	84	VAL	HG23	H	0.832	0.002
825	1	84	VAL	CB	C	33.279	0.016
826	1	84	VAL	CG1	C	21.055	0.033
827	1	84	VAL	CG2	C	20.999	0.016
828	1	84	VAL	N	N	116.266	0.014
829	1	85	VAL	H	H	9.015	0.003
830	1	85	VAL	HA	H	4.442	0.003
831	1	85	VAL	HB	H	1.809	0.004
832	1	85	VAL	HG11	H	0.815	0.005
833	1	85	VAL	HG12	H	0.815	0.005
834	1	85	VAL	HG13	H	0.815	0.005
835	1	85	VAL	HG21	H	0.876	0.014
836	1	85	VAL	HG22	H	0.876	0.014
837	1	85	VAL	HG23	H	0.876	0.014
838	1	85	VAL	CA	C	60.975	0.059
839	1	85	VAL	CB	C	35.075	0.015
840	1	85	VAL	CG1	C	22.096	0.035
841	1	85	VAL	CG2	C	22.579	0.023
842	1	85	VAL	N	N	128.609	0.009
843	1	86	HIS	H	H	8.753	0.001
844	1	86	HIS	HA	H	4.966	0.003
845	1	86	HIS	HB2	H	3.086	0.003
846	1	86	HIS	HD2	H	6.984	0.001
847	1	86	HIS	CA	C	56.037	0.077
848	1	86	HIS	CB	C	31.406	0.009
849	1	86	HIS	N	N	126.487	0.022
850	1	87	LEU	H	H	8.993	0.002
851	1	87	LEU	HA	H	4.943	0.003
852	1	87	LEU	HB2	H	1.000	0.009
853	1	87	LEU	HB3	H	1.582	0.004
854	1	87	LEU	HG	H	0.610	0.003
855	1	87	LEU	HD11	H	0.779	0.242
856	1	87	LEU	HD12	H	0.779	0.242
857	1	87	LEU	HD13	H	0.779	0.242
858	1	87	LEU	HD21	H	1.435	0.008
859	1	87	LEU	HD22	H	1.435	0.008
860	1	87	LEU	HD23	H	1.435	0.008
861	1	87	LEU	CA	C	53.541	0.047
862	1	87	LEU	CB	C	45.154	0.013
863	1	87	LEU	CG	C	25.928	0.121
864	1	87	LEU	CD1	C	26.926	0.000
865	1	87	LEU	CD2	C	26.695	0.114
866	1	87	LEU	N	N	126.790	0.007
867	1	88	LEU	H	H	7.957	0.002
868	1	88	LEU	HA	H	4.698	0.002
869	1	88	LEU	HB2	H	1.748	0.007
870	1	88	LEU	HB3	H	1.207	0.013
871	1	88	LEU	HG	H	1.258	0.006
872	1	88	LEU	HD11	H	0.774	0.025
873	1	88	LEU	HD12	H	0.774	0.025
874	1	88	LEU	HD13	H	0.774	0.025
875	1	88	LEU	HD21	H	0.790	0.009
876	1	88	LEU	HD22	H	0.790	0.009
877	1	88	LEU	HD23	H	0.790	0.009
878	1	88	LEU	CB	C	45.351	0.016
879	1	88	LEU	CG	C	27.062	0.022
880	1	88	LEU	CD2	C	23.740	0.037
881	1	88	LEU	N	N	124.503	0.040
882	1	89	LEU	H	H	8.884	0.001
883	1	89	LEU	HA	H	5.291	0.004
884	1	89	LEU	HB2	H	0.189	0.002
885	1	89	LEU	HB3	H	0.952	0.010
886	1	89	LEU	HG	H	1.138	0.007
887	1	89	LEU	HD11	H	0.381	0.001
888	1	89	LEU	HD12	H	0.381	0.001
889	1	89	LEU	HD13	H	0.381	0.001
890	1	89	LEU	HD21	H	0.611	0.003
891	1	89	LEU	HD22	H	0.611	0.003
892	1	89	LEU	HD23	H	0.611	0.003
893	1	89	LEU	CA	C	54.070	0.017
894	1	89	LEU	CB	C	46.023	0.012
895	1	89	LEU	CG	C	27.572	0.096
896	1	89	LEU	CD1	C	27.297	0.050
897	1	89	LEU	CD2	C	26.840	0.047
898	1	89	LEU	N	N	127.524	0.010
899	1	90	GLU	H	H	8.811	0.002
900	1	90	GLU	HA	H	5.060	0.003
901	1	90	GLU	HB2	H	1.779	0.005
902	1	90	GLU	HB3	H	1.992	0.004
903	1	90	GLU	HG2	H	1.900	0.006
904	1	90	GLU	HG3	H	2.018	0.004
905	1	90	GLU	CA	C	53.767	0.049
906	1	90	GLU	CB	C	33.902	0.017
907	1	90	GLU	CG	C	36.583	0.023
908	1	90	GLU	N	N	119.038	0.010
909	1	91	LYS	H	H	9.338	0.003
910	1	91	LYS	HA	H	4.351	0.001
911	1	91	LYS	HB2	H	1.601	0.004
912	1	91	LYS	HB3	H	2.315	0.002
913	1	91	LYS	HG2	H	1.173	0.002
914	1	91	LYS	HG3	H	1.616	0.004
915	1	91	LYS	HD2	H	1.837	0.002
916	1	91	LYS	HD3	H	1.330	0.003
917	1	91	LYS	HE2	H	2.721	0.003
918	1	91	LYS	CA	C	56.303	0.026
919	1	91	LYS	CB	C	31.823	0.018
920	1	91	LYS	CG	C	23.176	0.018
921	1	91	LYS	CD	C	28.783	0.016
922	1	91	LYS	CE	C	41.693	0.016
923	1	91	LYS	N	N	129.068	0.019
924	1	92	GLY	H	H	9.679	0.001
925	1	92	GLY	HA2	H	4.351	0.006
926	1	92	GLY	HA3	H	3.821	0.004
927	1	92	GLY	CA	C	45.147	0.029
928	1	92	GLY	N	N	117.868	0.009
929	1	93	GLN	H	H	8.232	0.002
930	1	93	GLN	HA	H	4.235	0.002
931	1	93	GLN	HB2	H	1.875	0.002
932	1	93	GLN	HB3	H	2.101	0.002
933	1	93	GLN	CA	C	55.537	0.037
934	1	93	GLN	CB	C	29.536	0.033
935	1	93	GLN	N	N	117.131	0.000
936	1	94	SER	H	H	8.387	0.002
937	1	94	SER	HA	H	4.629	0.002
938	1	94	SER	HB2	H	3.750	0.006
939	1	94	SER	HB3	H	3.787	0.006
940	1	94	SER	CA	C	56.604	0.012
941	1	94	SER	CB	C	63.333	0.071
942	1	94	SER	N	N	118.158	0.017
943	1	95	PRO	HA	H	4.453	0.003
944	1	95	PRO	HB2	H	1.937	0.002
945	1	95	PRO	HB3	H	2.187	0.002
946	1	95	PRO	HG2	H	1.942	0.001
947	1	95	PRO	HD2	H	3.725	0.014
948	1	95	PRO	HD3	H	3.670	0.002
949	1	95	PRO	CA	C	63.700	0.019
950	1	95	PRO	CB	C	31.747	0.017
951	1	95	PRO	CG	C	27.044	0.047
952	1	95	PRO	CD	C	50.757	0.028
953	1	96	THR	H	H	7.696	0.002
954	1	96	THR	HA	H	4.048	0.001
955	1	96	THR	HB	H	4.137	0.001
956	1	96	THR	HG21	H	1.075	0.000
957	1	96	THR	HG22	H	1.075	0.000
958	1	96	THR	HG23	H	1.075	0.000
959	1	96	THR	CA	C	63.313	0.042
960	1	96	THR	CB	C	70.970	0.016
961	1	96	THR	N	N	118.948	0.035

Release date

2022-02-23

Citation

Atomic resolution protein allostery from the multi-state structure of a PDZ domain
Ashkinadze, D., Kadavath, H., Pokharna, A., Chi, C.N., Friedmann, M., Strotz, D., Kumari, P., Minges, M., Cadalbert, R., Konigl, S., Guentert, P., Vogeli, B., Riek, R.
Nat. Commun. (2022), 13, 6232-6232, PubMed , DOI: