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DC: Server-Based Tools for Dipolar Coupling Calculations
Example Dipolar Couplings from Measured Values


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Bax Group DC Calculation Servers

NMRPipe Table Format

Chemical Shifts, Dipolar Couplings, and Molecular Fragment Replacement

Contacts:
Frank Delaglio     delaglio@nih.gov
Ad Bax     bax@nih.gov


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Dipolar Coupling Values Computed from Measured Isotropic and Aligned Couplings

RESID RESNAME HA-CA
Isotropic
HA-CA
Aligned
HA-CA
DC
HN-N
Isotropic
HN-N
Aligned
HN-N
DC
C-CA
Isotropic
C-CA
Aligned
C-CA
DC
C-N
Isotropic
C-N
Aligned
C-N
DC
1 MET . . . . . . . . . . . .
2 GLN 143.16 130.66 -12.50 . . . . . . . . .
3 TYR 145.31 132.64 -12.67 93.98 84.72 -9.27 53.07 53.24 0.17 4.71 10.18 5.47
4 LYS 140.12 124.60 -15.52 93.58 87.57 -6.01 51.85 53.22 1.37 4.82 -3.76 -8.58
5 LEU 142.47 130.10 -12.37 92.69 86.67 -6.01 53.32 56.34 3.02 4.74 4.76 0.02
6 VAL 140.17 129.42 -10.75 93.37 87.90 -5.47 52.18 50.71 -1.47 4.54 -1.02 -5.56
7 ILE 139.92 126.07 -13.84 93.17 89.30 -3.87 53.16 56.77 3.61 4.74 1.78 -2.96
8 ASN 140.14 125.14 -15.00 94.60 86.04 -8.56 53.55 52.20 -1.34 5.18 1.47 -3.71
9 GLY . . . 94.58 94.18 -0.40 53.86 57.46 3.60 5.37 -0.30 -5.67
10 LYS 147.12 123.31 -23.81 93.28 82.07 -11.21 50.88 51.36 0.49 4.63 8.41 3.78
11 THR 142.37 121.65 -20.73 92.08 82.02 -10.06 52.98 51.63 -1.35 4.78 -5.44 -10.22
12 LEU 141.44 128.86 -12.58 93.25 87.56 -5.69 53.55 56.14 2.59 4.70 -5.28 -9.98
13 LYS 142.08 130.25 -11.83 92.89 88.35 -4.54 53.30 54.40 1.10 4.61 1.23 -3.38
14 GLY . . . 94.60 88.42 -6.18 52.76 54.39 1.63 4.64 1.20 -3.43
15 GLU 144.12 134.92 -9.20 92.68 86.71 -5.97 51.47 53.43 1.97 4.49 1.62 -2.87
16 THR 140.58 134.03 -6.55 93.94 88.39 -5.55 52.56 50.65 -1.91 4.32 5.45 1.13
17 THR 140.00 126.93 -13.07 93.27 87.09 -6.19 51.34 53.54 2.20 4.02 3.13 -0.90
18 THR 142.62 129.33 -13.29 93.34 89.48 -3.86 52.54 49.48 -3.05 4.59 2.36 -2.23
19 ALA 143.97 127.13 -16.84 94.27 89.50 -4.77 51.36 54.87 3.51 4.70 -3.04 -7.75
20 ALA 142.49 115.34 -27.15 94.67 91.32 -3.35 52.03 50.19 -1.84 4.85 8.04 3.19
21 VAL 145.13 164.42 19.29 92.42 86.68 -5.74 52.09 54.39 2.30 4.65 -6.53 -11.18
22 ASP 140.11 141.43 1.33 93.34 102.88 9.54 53.08 51.50 -1.58 4.72 5.08 0.37
23 ALA 146.82 133.12 -13.70 93.71 100.92 7.21 53.14 55.93 2.79 4.65 -7.24 -11.89
24 GLU 148.78 164.36 15.58 93.47 107.50 14.03 53.36 55.17 1.81 4.48 19.81 15.34
25 THR 147.96 154.18 6.22 93.76 113.14 19.38 52.38 51.14 -1.24 4.59 -2.48 -7.07
26 ALA 148.02 134.23 -13.79 94.74 105.14 10.40 50.84 49.92 -0.92 4.87 2.68 -2.18
27 GLU 147.57 126.04 -21.53 93.55 103.32 9.77 53.04 56.80 3.76 4.60 5.23 0.63
28 LYS 147.74 177.46 29.72 94.25 110.97 16.72 53.04 53.21 0.16 4.71 1.14 -3.57
29 ALA 150.13 137.57 -12.56 95.02 111.59 16.57 52.60 51.71 -0.89 4.83 5.35 0.52
30 PHE 143.86 132.22 -11.64 95.22 105.53 10.32 52.27 51.90 -0.37 4.59 17.72 13.13
31 LYS 146.98 134.01 -12.97 95.01 104.86 9.85 53.57 57.81 4.24 4.80 2.03 -2.78
32 GLN 148.57 176.02 27.45 94.10 113.30 19.20 52.89 52.40 -0.49 4.64 0.78 -3.86
33 TYR 152.09 138.21 -13.89 93.64 109.42 15.78 52.65 51.27 -1.38 4.72 11.48 6.76
34 ALA 146.14 126.09 -20.05 94.71 103.84 9.13 52.97 54.56 1.59 4.92 14.81 9.89
35 ASN 151.06 163.29 12.23 94.58 106.74 12.16 53.32 55.55 2.24 4.78 2.47 -2.31
36 ASP 148.97 155.05 6.09 95.32 114.26 18.94 52.78 52.11 -0.67 4.70 17.15 12.45
37 ASN 139.64 135.59 -4.05 93.42 99.12 5.70 52.79 51.37 -1.42 4.46 1.99 -2.47
38 GLY . . . 94.92 86.10 -8.82 53.70 55.12 1.42 4.84 -2.99 -7.83
39 VAL 141.70 151.17 9.46 93.28 97.16 3.87 52.91 50.72 -2.20 4.44 17.71 13.27
40 ASP 141.77 158.34 16.57 92.90 91.84 -1.05 53.67 52.49 -1.18 4.34 3.86 -0.49
41 GLY . . . 93.78 92.98 -0.80 53.11 50.86 -2.24 4.17 11.10 6.94
42 VAL 142.29 119.96 -22.33 92.80 82.54 -10.25 51.72 52.90 1.18 4.10 -6.42 -10.52
43 TRP 145.98 132.08 -13.89 93.56 87.46 -6.10 52.28 55.96 3.68 4.70 -0.68 -5.38
44 THR 139.40 124.98 -14.42 94.28 88.31 -5.96 52.89 53.63 0.75 4.63 3.54 -1.09
45 TYR 142.18 130.98 -11.21 93.04 86.11 -6.92 52.58 55.07 2.49 4.69 5.21 0.52
46 ASP 142.99 129.45 -13.53 93.83 86.88 -6.95 54.25 54.52 0.27 4.67 1.51 -3.16
47 LYS 147.83 123.12 -24.71 94.35 91.24 -3.11 53.59 56.34 2.76 4.68 0.26 -4.42
48 ALA 148.67 175.40 26.74 94.65 100.17 5.52 52.75 53.56 0.81 4.97 -3.39 -8.36
49 THR 138.09 169.33 31.24 92.64 103.43 10.79 53.02 51.71 -1.31 4.42 -19.61 -24.02
50 LYS 134.35 120.71 -13.64 94.35 89.31 -5.03 52.96 50.67 -2.29 4.50 -1.02 -5.52
51 THR 142.39 123.23 -19.17 93.04 85.10 -7.94 52.64 55.47 2.84 4.54 -1.92 -6.46
52 PHE 146.11 133.49 -12.63 93.03 86.78 -6.26 52.54 54.55 2.01 3.73 -1.01 -4.74
53 THR 144.16 132.74 -11.43 93.63 87.32 -6.31 51.39 52.13 0.74 4.63 3.18 -1.45
54 VAL 140.73 128.71 -12.02 93.81 87.71 -6.10 51.75 54.07 2.32 4.55 2.94 -1.61
55 THR 141.96 129.32 -12.64 93.25 86.07 -7.18 52.59 52.56 -0.03 4.50 2.15 -2.35
56 GLU . . . 92.95 87.64 -5.31 52.26 55.82 3.56 3.96 0.52 -3.44

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last update: Nov 28 2011