NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage position program type
22054 2j52 cing 1-original 1 unknown chemical shift difference


!Changes in measured proton chemical shifts going from 30 bar to 2 kbar			
!HN protons			
2	t	hn	0.065
3	y	hn	0.139
4	k	hn	0.045
5	l	hn	-0.058
6	i	hn	-0.033
7	l	hn	0.009
8	n	hn	0.024
9	g	hn	0.124
10	k	hn	-0.098
11	t	hn	0.000
12	l	hn	-0.103
13	k	hn	0.197
14	g	hn	0.093
15	e	hn	0.122
16	t	hn	-0.073
17	t	hn	0.025
18	t	hn	-0.003
19	e	hn	0.152
20	a	hn	0.064
21	v	hn	0.039
22	d	hn	-0.043
23	a	hn	0.085
24	a	hn	0.136
25	t	hn	-0.003
26	a	hn	-0.055
27	e	hn	0.138
28	k	hn	-0.042
29	v	hn	-0.172
30	f	hn	-0.042
31	k	hn	0.086
32	q	hn	-0.115
33	y	hn	0.106
34	a	hn	0.108
35	n	hn	-0.212
36	d	hn	-0.031
37	n	hn	0.041
38	g	hn	-0.045
39	v	hn	-0.016
40	d	hn	0.205
41	g	hn	-0.167
42	e	hn	-0.046
43	w	hn	0.110
44	t	hn	-0.019
45	y	hn	0.050
46	d	hn	0.046
47	d	hn	0.068
48	a	hn	0.060		
49	t	hn	-0.029		
50	k	hn	-0.010		
51	t	hn	0.002		
52	f	hn	0.129		
53	t	hn	-0.029		
54	v	hn	0.036		
55	t	hn	0.088		
56	e	hn	0.157		
					
!Side chain amide					
43	w	he1	-0.022		
					
!Ha					
2	t	ha	0.000		
3	y	ha	-0.014		
4	k	ha	-0.061		
5	l	ha	0.000		
6	i	ha	-0.065		
7	l	ha	0.041		
8	n	ha	-0.082		
10	k	ha	-0.026		
11	t	ha	-0.027		
12	l	ha	-0.055		
13	k	ha	-0.064		
15	e	ha	-0.095		
16	t	ha	0.000		
17	t	ha	-0.067		
18	t	ha	0.000		
19	e	ha	-0.089		
20	a	ha	0.000		
21	v	ha	-0.012		
22	d	ha	-0.064		
23	a	ha	-0.047		
24	a	ha	-0.043		
25	t	ha	-0.049		
26	a	ha	-0.040		
27	e	ha	-0.135		
28	k	ha	-0.040		
29	v	ha	0.011		
30	f	ha	0.000		
31	k	ha	-0.026		
32	q	ha	-0.012		
33	y	ha	-0.054		
34	a	ha	-0.028		
35	n	ha	-0.029		
36	d	ha	-0.052		
37	n	ha	0.000		
39	v	ha	-0.023		
40	d	ha	0.000		
42	e	ha	0.000		
43	w	ha	-0.023		
44	t	ha	0.000		
45	y	ha	0.000		
47	d	ha	-0.091		
48	a	ha	-0.045		
49	t	ha	-0.003		
50	k	ha	-0.017		
51	t	ha	-0.033		
52	f	ha	-0.068		
53	t	ha	-0.050		
54	v	ha	-0.086		
55	t	ha	0.000		
56	e	ha	-0.070		
					
!Non degenerate methyl					
2	t	hg2+	-0.028		
6	i	hg2+	-0.044		
6	i	hd1+	-0.057		
11	t	hg2+	-0.038		
16	t	hg2+	-0.196		
17	t	hg2+	-0.031		
18	t	hg2+	-0.090		
20	a	hb+	-0.052		
23	a	hb+	-0.050		
24	a	hb+	-0.049		
25	t	hg2+	-0.025		
26	a	hb+	-0.066		
34	a	hb+	-0.014		
44	t	hg2+	-0.047		
48	a	hb+	-0.041		
49	t	hg2+	-0.044		
51	t	hg2+	-0.064		
53	t	hg2+	-0.067		
55	t	hg2+	-0.036		
					
!Degenerate protons and methyls: only the summed shift change is used					
!Degenerate methyl					
5	l	hd1+	-0.006	hd2+	-0.060
7	l	hd1+	0.000	hd2+	0.000
12	l	hd1+	-0.018	hd2+	-0.043
21	v	hg1+	-0.045	hg2+	-0.060
29	v	hg1+	-0.041	hg2+	-0.031
39	v	hg1+	-0.031	hg2+	-0.046
54	v	hg1+	0.074	hg2+	0.017
					
!Other degenerate					
3	y	hb1	-0.018	hb2	-0.018
4	k	hb1	-0.044	hb2	-0.038
4	k	hd1	-0.055	hd2	-0.055
4	k	he1	-0.044	he2	-0.044
4	k	hg1	-0.022	hg2	-0.066
5	l	hb1	-0.113	hb2	-0.114
6	i	hg11	-0.079	hg12	-0.014
7	l	hb1	-0.051	hb2	-0.045
8	n	hb1	-0.085	hb2	0.033
9	g	ha1	-0.087	ha2	-0.026
10	k	hb1	-0.014	hb2	-0.016
10	k	hd1	-0.060	hd2	-0.059
10	k	he1	-0.025	he2	0.000
10	k	hg1	0.000	hg2	0.000
12	l	hb1	-0.078	hb2	0.022
13	k	hb1	-0.052	hb2	-0.026
13	k	hd1	-0.050	hd2	-0.029
13	k	he1	-0.062	he2	-0.062
13	k	hg1	0.000	hg2	0.000
14	g	ha1	-0.107	ha2	0.097
15	e	hb1	-0.042	hb2	-0.043
15	e	hg1	-0.022	hg2	-0.022
19	e	hb1	-0.042	hb2	-0.055
19	e	hg1	-0.038	hg2	-0.052
27	e	hb1	-0.076	hb2	-0.052
27	e	hg1	-0.058	hg2	-0.083
28	k	hb1	-0.097	hb2	-0.050
28	k	hd1	-0.052	hd2	-0.053
28	k	he1	-0.044	he2	-0.055
28	k	hg1	-0.052	hg2	0.000
30	f	hb1	-0.018	hb2	-0.029
31	k	hb1	-0.048	hb2	-0.046
31	k	hd1	-0.078	hd2	-0.095
31	k	he1	-0.053	he2	-0.183
31	k	hg1	-0.049	hg2	-0.086
32	q	hb1	-0.049	hb2	-0.054
32	q	hg1	-0.084	hg2	-0.034
33	y	hb1	-0.046	hb2	-0.045
36	d	hb1	-0.022	hb2	0.000
37	n	hb1	-0.009	hb2	-0.013
38	g	ha1	-0.035	ha2	-0.035
40	d	hb1	0.000	hb2	0.000
41	g	ha1	0.060	ha2	-0.149
42	e	hb1	-0.025	hb2	-0.028
42	e	hg1	0.000	hg2	0.000
43	w	hb1	0.053	hb2	-0.071
45	y	hb1	-0.037	hb2	-0.047
46	d	hb1	-0.071	hb2	-0.037
50	k	hb1	-0.156	hb2	-0.030
50	k	hd1	-0.074	hd2	-0.257
50	k	he1	-0.069	he2	-0.058
50	k	hg1	-0.036	hg2	-0.067
52	f	hb1	-0.009	hb2	-0.031
56	e	hb1	-0.053	hb2	-0.009
56	e	hg1	-0.078	hg2	-0.078
					
!Other non-degenerate					
2	t	hb	-0.041		
5	l	hg	-0.088		
6	i	hb	-0.047		
7	l	hg	-0.081		
11	t	hb	0.004		
12	l	hg	0.004		
16	t	hb	-0.154
17	t	hb	-0.012
18	t	hb	-0.078
21	v	hb	-0.020
25	t	hb	-0.037
29	v	hb	-0.031
39	v	hb	-0.049
44	t	hb	-0.008
49	t	hb	-0.050
51	t	hb	-0.068
53	t	hb	-0.050
54	v	hb	-0.213
55	t	hb	-0.052


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