=============================================================================
SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002]
=============================================================================
shifts will be computed for atoms matching ::H*
found 38 rings
ring int. center anis. iso.
TYR 15 0.840 -3.865 54.711 -9.991 -99.200 -91.000
TRP 40 1.040 -8.778 69.731 1.541 -99.200 -91.000
TRP6 40 1.020 -10.925 69.617 2.521 -99.200 -91.000
PHE 47 1.000 -11.028 70.688 10.295 -99.200 -91.000
TYR 61 0.840 -20.959 63.281 13.909 -99.200 -91.000
TRP 63 1.040 -17.608 58.483 6.311 -99.200 -91.000
TRP6 63 1.020 -17.570 56.909 4.545 -99.200 -91.000
PHE 69 1.000 -19.084 69.378 -3.500 -99.200 -91.000
TRP 73 1.040 -12.975 68.791 -9.061 -99.200 -91.000
TRP6 73 1.020 -13.865 70.782 -9.973 -99.200 -91.000
TYR 76 0.840 -17.284 70.206 -13.955 -99.200 -91.000
HIS 78 0.900 -9.909 63.591 -13.802 -99.200 -91.000
PHE 83 1.000 -18.391 57.213 -19.513 -99.200 -91.000
TYR 85 0.840 -11.340 59.415 -13.389 -99.200 -91.000
PHE 86 1.000 -17.684 55.281 -7.900 -99.200 -91.000
PHE 92 1.000 -18.731 51.614 -10.488 -99.200 -91.000
HIS 98 0.900 -28.960 49.205 -14.237 -99.200 -91.000
TYR 103 0.840 -29.315 52.563 -12.473 -99.200 -91.000
HIS 110 0.900 -24.981 60.866 -14.501 -99.200 -91.000
PHE 116 1.000 -20.101 69.244 -8.650 -99.200 -91.000
PHE 123 1.000 -9.147 73.658 -7.157 -99.200 -91.000
TYR 126 0.840 -14.154 70.125 -5.540 -99.200 -91.000
PHE 149 1.000 -18.992 74.085 13.441 -99.200 -91.000
TYR 156 0.840 -13.408 78.221 5.240 -99.200 -91.000
TRP 166 1.040 -27.099 86.987 -2.924 -99.200 -91.000
TRP6 166 1.020 -26.254 89.061 -2.169 -99.200 -91.000
PHE 169 1.000 -24.855 82.280 -0.494 -99.200 -91.000
TYR 170 0.840 -31.855 79.008 -4.174 -99.200 -91.000
HIS 180 0.900 -26.409 67.884 5.129 -99.200 -91.000
PHE 189 1.000 -26.377 49.731 -0.979 -99.200 -91.000
PHE 191 1.000 -24.844 54.385 8.990 -99.200 -91.000
TYR 192 0.840 -28.640 45.507 3.734 -99.200 -91.000
PHE 194 1.000 -19.982 48.342 10.131 -99.200 -91.000
HIS 198 0.900 -20.756 35.605 7.703 -99.200 -91.000
PHE 204 1.000 -18.109 47.925 5.043 -99.200 -91.000
TYR 228 0.840 -30.905 70.045 5.419 -99.200 -91.000
PHE 229 1.000 -25.125 76.834 3.674 -99.200 -91.000
HIS 230 0.900 -30.856 78.282 0.410 -99.200 -91.000
=============================================================================
Atom RingCur El P_anis Const RC pred Obs
=============================================================================
2abiA1 SER 737 HA -0.01 -0.04 0.22 -0.75 4.49 3.91
2abiA1 SER 737 HB2 -0.02 0.01 0.06 -0.04 3.95 3.96
2abiA1 SER 737 HB3 -0.03 0.03 0.06 -0.04 3.93 3.94
2abiA1 PRO 738 HA 0.00 0.01 0.38 -0.51 4.44 4.33
2abiA1 PRO 738 HB2 -0.07 0.03 0.03 -0.04 2.28 2.23
2abiA1 PRO 738 HB3 -0.08 0.05 0.06 -0.04 2.02 2.01
2abiA1 PRO 738 HG2 -0.18 0.06 0.05 -0.04 2.03 1.91
2abiA1 PRO 738 HG3 -0.11 -0.00 0.07 -0.04 2.03 1.94
2abiA1 PRO 738 HD2 -0.06 0.15 0.15 -0.04 3.68 3.88
2abiA1 PRO 738 HD3 -0.06 0.10 0.17 -0.04 3.65 3.82
2abiA1 VAL 739 H -0.00 0.18 -0.33 -0.55 8.24 7.54
2abiA1 VAL 739 HA 0.04 0.05 0.32 -0.75 4.13 3.79
2abiA1 VAL 739 HB 0.02 -0.01 0.01 -0.04 2.12 2.10
2abiA1 VAL 739 HG13 0.03 0.00 -0.10 -0.04 0.97 0.87
2abiA1 VAL 739 HG23 -0.00 0.02 0.00 -0.04 0.95 0.93
2abiA1 MET 740 H 0.03 0.30 -0.16 -0.55 8.47 8.09
2abiA1 MET 740 HA 0.06 0.08 0.51 -0.75 4.52 4.41
2abiA1 MET 740 HB2 0.02 0.12 0.18 -0.04 2.15 2.42
2abiA1 MET 740 HB3 0.03 0.01 -0.02 -0.04 2.03 2.01
2abiA1 MET 740 HG2 0.03 0.01 0.01 -0.04 2.63 2.64
2abiA1 MET 740 HG3 0.03 -0.03 -0.00 -0.04 2.56 2.52
2abiA1 MET 740 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06
2abiA1 VAL 741 H 0.03 0.27 0.03 -0.55 8.24 8.02
2abiA1 VAL 741 HA 0.04 0.01 0.35 -0.75 4.13 3.79
2abiA1 VAL 741 HB 0.02 -0.03 0.09 -0.04 2.12 2.16
2abiA1 VAL 741 HG13 0.03 0.04 0.05 -0.04 0.97 1.04
2abiA1 VAL 741 HG23 0.02 0.02 -0.10 -0.04 0.95 0.84
2abiA1 LEU 742 H 0.07 0.53 -0.26 -0.55 8.37 8.15
2abiA1 LEU 742 HA 0.08 0.06 0.40 -0.75 4.35 4.14
2abiA1 LEU 742 HB2 0.08 0.20 0.10 -0.04 1.64 1.98
2abiA1 LEU 742 HB3 0.08 -0.05 -0.09 -0.04 1.64 1.54
2abiA1 LEU 742 HG 0.07 0.01 0.02 -0.04 1.64 1.69
2abiA1 LEU 742 HD13 0.16 0.01 0.04 -0.04 0.93 1.11
2abiA1 LEU 742 HD23 0.14 -0.03 -0.16 -0.04 0.89 0.79
2abiA1 GLU 743 H 0.13 0.36 -0.20 -0.55 8.60 8.33
2abiA1 GLU 743 HA 0.40 0.02 0.48 -0.75 4.29 4.44
2abiA1 GLU 743 HB2 0.14 0.14 0.24 -0.04 2.09 2.57
2abiA1 GLU 743 HB3 0.19 -0.09 0.07 -0.04 1.99 2.12
2abiA1 GLU 743 HG2 0.63 -0.08 0.01 -0.04 2.34 2.86
2abiA1 GLU 743 HG3 0.18 0.09 0.11 -0.04 2.34 2.68
2abiA1 ASN 744 H 0.11 0.36 -0.24 -0.55 8.53 8.21
2abiA1 ASN 744 HA 0.08 0.08 0.67 -0.75 4.76 4.83
2abiA1 ASN 744 HB2 0.06 -0.06 0.00 -0.04 2.88 2.84
2abiA1 ASN 744 HB3 0.06 0.07 0.07 -0.04 2.79 2.96
2abiA1 ASN 744 HD21 0.04 -0.07 -0.04 -0.04 7.03 6.93
2abiA1 ASN 744 HD22 0.06 0.09 -0.27 -0.04 7.74 7.57
2abiA1 ILE 745 H 0.14 0.42 -0.16 -0.55 8.25 8.09
2abiA1 ILE 745 HA 0.12 0.12 0.70 -0.75 4.18 4.36
2abiA1 ILE 745 HB 0.10 -0.05 0.15 -0.04 1.89 2.05
2abiA1 ILE 745 HG12 0.11 0.19 0.20 -0.04 1.49 1.95
2abiA1 ILE 745 HG13 0.26 -0.01 -0.12 -0.04 1.21 1.30
2abiA1 ILE 745 HG23 0.04 0.03 -0.00 -0.04 0.93 0.97
2abiA1 ILE 745 HD13 -0.18 0.02 -0.08 -0.04 0.88 0.61
2abiA1 GLU 746 H 0.21 0.16 -0.53 -0.55 8.60 7.89
2abiA1 GLU 746 HA 0.27 0.09 0.58 -0.75 4.29 4.47
2abiA1 GLU 746 HB2 0.38 0.02 0.07 -0.04 2.09 2.52
2abiA1 GLU 746 HB3 0.26 0.01 0.09 -0.04 1.99 2.31
2abiA1 GLU 746 HG2 0.47 -0.10 -0.01 -0.04 2.34 2.66
2abiA1 GLU 746 HG3 0.17 0.15 -0.15 -0.04 2.34 2.47
2abiA1 PRO 747 HA 0.12 0.01 0.31 -0.51 4.44 4.36
2abiA1 PRO 747 HB2 0.05 0.03 -0.06 -0.04 2.28 2.26
2abiA1 PRO 747 HB3 0.09 -0.11 0.06 -0.04 2.02 2.03
2abiA1 PRO 747 HG2 -0.01 0.00 0.01 -0.04 2.03 1.99
2abiA1 PRO 747 HG3 0.19 0.08 0.10 -0.04 2.03 2.36
2abiA1 PRO 747 HD2 -0.10 0.04 0.16 -0.04 3.68 3.75
2abiA1 PRO 747 HD3 0.20 0.31 0.34 -0.04 3.65 4.46
2abiA1 GLU 748 H 0.09 0.01 0.05 -0.55 8.60 8.20
2abiA1 GLU 748 HA 0.09 0.26 0.84 -0.75 4.29 4.72
2abiA1 GLU 748 HB2 0.08 -0.01 0.17 -0.04 2.09 2.29
2abiA1 GLU 748 HB3 0.08 -0.27 0.28 -0.04 1.99 2.04
2abiA1 GLU 748 HG2 0.07 0.13 -0.05 -0.04 2.34 2.45
2abiA1 GLU 748 HG3 0.07 -0.03 0.02 -0.04 2.34 2.36
2abiA1 ILE 749 H 0.09 0.18 0.17 -0.55 8.25 8.14
2abiA1 ILE 749 HA 0.07 0.24 0.92 -0.75 4.18 4.65
2abiA1 ILE 749 HB 0.08 -0.05 0.00 -0.04 1.89 1.88
2abiA1 ILE 749 HG12 0.05 0.10 -0.11 -0.04 1.49 1.49
2abiA1 ILE 749 HG13 0.07 -0.12 -0.70 -0.04 1.21 0.42
2abiA1 ILE 749 HG23 -0.09 0.01 -0.07 -0.04 0.93 0.73
2abiA1 ILE 749 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80
2abiA1 VAL 750 H 0.03 0.28 0.19 -0.55 8.24 8.19
2abiA1 VAL 750 HA 0.14 0.15 0.95 -0.75 4.13 4.62
2abiA1 VAL 750 HB 0.08 0.04 0.06 -0.04 2.12 2.26
2abiA1 VAL 750 HG13 0.09 0.02 -0.05 -0.04 0.97 1.00
2abiA1 VAL 750 HG23 0.09 -0.01 -0.20 -0.04 0.95 0.79
2abiA1 TYR 751 H 0.27 0.16 0.15 -0.55 8.29 8.31
2abiA1 TYR 751 HA 0.02 0.13 0.91 -0.75 4.56 4.86
2abiA1 TYR 751 HB2 0.02 0.05 0.04 -0.04 3.06 3.13
2abiA1 TYR 751 HB3 0.01 -0.14 0.04 -0.04 2.98 2.85
2abiA1 TYR 751 HD2 0.01 -0.04 -0.07 -0.04 7.15 7.01
2abiA1 TYR 751 HE2 0.01 0.04 -0.09 -0.04 6.85 6.77
2abiA1 ALA 752 H 0.13 0.00 0.11 -0.55 8.40 8.09
2abiA1 ALA 752 HA 0.06 0.21 0.82 -0.75 4.34 4.67
2abiA1 ALA 752 HB3 0.03 0.03 -0.07 -0.04 1.41 1.36
2abiA1 GLY 753 H 0.13 -0.07 -0.02 -0.55 8.43 7.92
2abiA1 GLY 753 HA2 0.04 0.04 0.16 -0.51 4.01 3.74
2abiA1 GLY 753 HA3 0.03 0.18 0.27 -0.51 4.01 3.99
2abiA1 THR 761 HA 0.00 0.04 0.24 -0.75 4.39 3.92
2abiA1 THR 761 HB 0.01 -0.02 0.09 -0.04 4.32 4.36
2abiA1 THR 761 HG23 -0.00 0.02 0.07 -0.04 1.22 1.27
2abiA1 ALA 762 H 0.03 0.16 0.15 -0.55 8.40 8.20
2abiA1 ALA 762 HA 0.06 0.05 0.42 -0.75 4.34 4.12
2abiA1 ALA 762 HB3 0.09 0.03 0.06 -0.04 1.41 1.55
2abiA1 GLU 763 H 0.02 0.08 -0.16 -0.55 8.60 7.99
2abiA1 GLU 763 HA 0.00 0.06 0.31 -0.75 4.29 3.91
2abiA1 ASN 764 H -0.00 0.14 -0.16 -0.55 8.53 7.96
2abiA1 ASN 764 HA -0.02 0.03 0.48 -0.75 4.76 4.49
2abiA1 LEU 765 H 0.00 0.65 -0.03 -0.55 8.37 8.44
2abiA1 LEU 765 HA 0.02 -0.01 0.26 -0.75 4.35 3.87
2abiA1 LEU 765 HB2 0.04 0.12 0.07 -0.04 1.64 1.84
2abiA1 LEU 765 HB3 0.12 -0.06 -0.10 -0.04 1.64 1.57
2abiA1 LEU 765 HG -0.05 -0.06 -0.13 -0.04 1.64 1.36
2abiA1 LEU 765 HD13 -0.04 0.04 -0.08 -0.04 0.93 0.81
2abiA1 LEU 765 HD23 -0.09 -0.01 -0.23 -0.04 0.89 0.52
2abiA1 LEU 766 H 0.03 0.86 0.06 -0.55 8.37 8.77
2abiA1 LEU 766 HA 0.00 -0.05 0.39 -0.75 4.35 3.94
2abiA1 LEU 766 HB2 0.01 0.10 0.13 -0.04 1.64 1.84
2abiA1 LEU 766 HB3 0.00 -0.06 0.00 -0.04 1.64 1.54
2abiA1 LEU 766 HG 0.10 0.14 0.16 -0.04 1.64 2.00
2abiA1 LEU 766 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.99
2abiA1 LEU 766 HD23 0.19 -0.01 0.00 -0.04 0.89 1.03
2abiA1 SER 767 H -0.05 0.68 -0.07 -0.55 8.46 8.47
2abiA1 SER 767 HA -0.17 0.08 0.47 -0.75 4.49 4.12
2abiA1 SER 767 HB2 -0.04 0.12 0.21 -0.04 3.95 4.20
2abiA1 SER 767 HB3 -0.06 -0.10 0.10 -0.04 3.93 3.82
2abiA1 THR 768 H -0.04 0.59 -0.22 -0.55 8.28 8.07
2abiA1 THR 768 HA -0.03 -0.01 0.48 -0.75 4.39 4.08
2abiA1 THR 768 HB -0.01 0.17 0.20 -0.04 4.32 4.64
2abiA1 THR 768 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01
2abiA1 LEU 769 H -0.07 0.72 -0.00 -0.55 8.37 8.46
2abiA1 LEU 769 HA -0.12 -0.02 0.45 -0.75 4.35 3.90
2abiA1 LEU 769 HB2 -0.11 0.17 0.18 -0.04 1.64 1.84
2abiA1 LEU 769 HB3 -0.15 -0.07 -0.01 -0.04 1.64 1.37
2abiA1 LEU 769 HG -0.24 0.07 -0.01 -0.04 1.64 1.42
2abiA1 LEU 769 HD13 -0.37 -0.02 -0.10 -0.04 0.93 0.40
2abiA1 LEU 769 HD23 -1.05 -0.02 -0.02 -0.04 0.89 -0.24
2abiA1 ASN 770 H -0.10 0.65 -0.14 -0.55 8.53 8.39
2abiA1 ASN 770 HA -0.01 -0.03 0.47 -0.75 4.76 4.43
2abiA1 ASN 770 HB2 -0.27 0.25 0.18 -0.04 2.88 3.00
2abiA1 ASN 770 HB3 -0.26 -0.20 0.17 -0.04 2.79 2.45
2abiA1 ASN 770 HD21 -0.52 -0.12 -0.13 -0.04 7.03 6.23
2abiA1 ASN 770 HD22 -0.61 0.22 -0.01 -0.04 7.74 7.30
2abiA1 ARG 771 H -0.05 0.41 -0.41 -0.55 8.46 7.87
2abiA1 ARG 771 HA -0.00 -0.06 0.59 -0.75 4.34 4.11
2abiA1 LEU 772 H 0.00 0.65 0.12 -0.55 8.37 8.59
2abiA1 LEU 772 HA 0.05 0.07 0.44 -0.75 4.35 4.15
2abiA1 LEU 772 HB2 0.02 -0.04 0.12 -0.04 1.64 1.70
2abiA1 LEU 772 HB3 0.01 0.12 0.20 -0.04 1.64 1.93
2abiA1 LEU 772 HG 0.09 -0.02 -0.27 -0.04 1.64 1.39
2abiA1 LEU 772 HD13 0.07 -0.03 -0.19 -0.04 0.93 0.73
2abiA1 LEU 772 HD23 0.07 0.06 -0.11 -0.04 0.89 0.87
2abiA1 ALA 773 H 0.05 0.54 -0.31 -0.55 8.40 8.14
2abiA1 ALA 773 HA 0.15 0.04 0.41 -0.75 4.34 4.19
2abiA1 ALA 773 HB3 0.19 0.03 0.08 -0.04 1.41 1.67
2abiA1 GLY 774 H 0.03 0.49 -0.16 -0.55 8.43 8.24
2abiA1 GLY 774 HA2 -0.02 -0.05 0.43 -0.51 4.01 3.86
2abiA1 GLY 774 HA3 0.01 -0.01 0.40 -0.51 4.01 3.89
2abiA1 LYS 775 H 0.05 0.47 -0.19 -0.55 8.42 8.19
2abiA1 LYS 775 HA 0.05 0.02 0.56 -0.75 4.32 4.20
2abiA1 GLN 776 H 0.08 0.66 -0.01 -0.55 8.47 8.65
2abiA1 GLN 776 HA 0.09 -0.02 0.37 -0.75 4.36 4.05
2abiA1 GLN 776 HB2 0.13 0.12 0.19 -0.04 2.15 2.54
2abiA1 GLN 776 HB3 0.11 -0.05 -0.01 -0.04 2.02 2.04
2abiA1 GLN 776 HG2 0.09 -0.09 0.04 -0.04 2.40 2.40
2abiA1 GLN 776 HG3 0.10 0.25 0.07 -0.04 2.39 2.76
2abiA1 GLN 776 HE21 0.13 0.02 0.02 -0.04 6.97 7.10
2abiA1 GLN 776 HE22 0.10 0.02 0.01 -0.04 7.69 7.78
2abiA1 MET 777 H 0.08 0.44 -0.42 -0.55 8.47 8.03
2abiA1 MET 777 HA 0.13 0.02 0.36 -0.75 4.52 4.27
2abiA1 MET 777 HB2 0.03 0.19 0.11 -0.04 2.15 2.44
2abiA1 MET 777 HB3 0.04 -0.06 -0.00 -0.04 2.03 1.97
2abiA1 MET 777 HG2 0.06 0.37 0.03 -0.04 2.63 3.05
2abiA1 MET 777 HG3 -0.09 -0.11 -0.04 -0.04 2.56 2.28
2abiA1 MET 777 HE3 0.19 -0.01 0.00 -0.04 2.10 2.24
2abiA1 ILE 778 H 0.07 0.45 -0.21 -0.55 8.25 8.01
2abiA1 ILE 778 HA 0.07 0.03 0.52 -0.75 4.18 4.05
2abiA1 ILE 778 HB 0.06 -0.03 0.09 -0.04 1.89 1.97
2abiA1 ILE 778 HG12 0.07 0.34 0.17 -0.04 1.49 2.02
2abiA1 ILE 778 HG13 0.08 0.04 -0.29 -0.04 1.21 1.00
2abiA1 ILE 778 HG23 0.05 0.03 0.12 -0.04 0.93 1.08
2abiA1 ILE 778 HD13 0.06 -0.02 0.00 -0.04 0.88 0.88
2abiA1 GLN 779 H 0.09 0.32 -0.14 -0.55 8.47 8.20
2abiA1 GLN 779 HA 0.11 -0.02 0.38 -0.75 4.36 4.08
2abiA1 GLN 779 HB2 0.09 -0.08 0.09 -0.04 2.15 2.21
2abiA1 GLN 779 HB3 0.09 0.41 0.27 -0.04 2.02 2.76
2abiA1 GLN 779 HG2 0.08 0.04 -0.37 -0.04 2.40 2.11
2abiA1 GLN 779 HG3 0.09 -0.11 -0.02 -0.04 2.39 2.31
2abiA1 GLN 779 HE21 0.08 0.02 -0.14 -0.04 6.97 6.89
2abiA1 GLN 779 HE22 0.08 -0.12 -0.23 -0.04 7.69 7.38
2abiA1 VAL 780 H 0.12 0.42 -0.22 -0.55 8.24 8.02
2abiA1 VAL 780 HA 0.19 0.04 0.37 -0.75 4.13 3.98
2abiA1 VAL 780 HB 0.16 0.16 0.16 -0.04 2.12 2.56
2abiA1 VAL 780 HG13 0.23 -0.02 -0.14 -0.04 0.97 1.00
2abiA1 VAL 780 HG23 0.12 0.04 -0.10 -0.04 0.95 0.97
2abiA1 VAL 781 H 0.14 0.52 -0.09 -0.55 8.24 8.26
2abiA1 VAL 781 HA 0.15 0.01 0.41 -0.75 4.13 3.96
2abiA1 VAL 781 HB 0.10 0.08 0.15 -0.04 2.12 2.40
2abiA1 VAL 781 HG13 0.09 -0.02 -0.03 -0.04 0.97 0.97
2abiA1 VAL 781 HG23 0.10 0.10 0.09 -0.04 0.95 1.20
2abiA1 LYS 782 H 0.14 0.61 -0.14 -0.55 8.42 8.47
2abiA1 LYS 782 HA 0.09 -0.02 0.43 -0.75 4.32 4.06
2abiA1 TRP 783 H 0.32 0.43 -0.18 -0.55 7.97 7.99
2abiA1 TRP 783 HA 0.03 0.14 0.42 -0.75 4.62 4.45
2abiA1 TRP 783 HB2 0.02 -0.01 0.16 -0.04 3.23 3.36
2abiA1 TRP 783 HB3 0.00 0.11 0.18 -0.04 3.23 3.48
2abiA1 TRP 783 HD1 -0.00 0.29 -0.04 -0.04 7.22 7.43
2abiA1 TRP 783 HE1 -0.11 0.01 -0.05 -0.04 10.20 10.01
2abiA1 TRP 783 HE3 -0.08 0.14 -0.03 -0.04 7.59 7.57
2abiA1 TRP 783 HZ2 -0.25 0.01 -0.06 -0.04 7.44 7.09
2abiA1 TRP 783 HZ3 -0.19 -0.02 -0.09 -0.04 7.13 6.79
2abiA1 TRP 783 HH2 -0.27 0.00 -0.34 -0.04 7.19 6.54
2abiA1 ALA 784 H 0.13 0.34 -0.26 -0.55 8.40 8.06
2abiA1 ALA 784 HA -0.85 0.06 0.49 -0.75 4.34 3.28
2abiA1 ALA 784 HB3 -0.11 -0.00 0.05 -0.04 1.41 1.31
2abiA1 LYS 785 H 0.06 0.59 -0.03 -0.55 8.42 8.49
2abiA1 LYS 785 HA 0.11 -0.02 0.33 -0.75 4.32 3.99
2abiA1 VAL 786 H -0.06 0.32 -0.56 -0.55 8.24 7.39
2abiA1 VAL 786 HA -0.01 0.13 0.83 -0.75 4.13 4.33
2abiA1 VAL 786 HB -0.01 -0.08 0.14 -0.04 2.12 2.13
2abiA1 VAL 786 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83
2abiA1 VAL 786 HG23 -0.03 0.06 -0.04 -0.04 0.95 0.90
2abiA1 LEU 787 H -0.06 0.59 -0.26 -0.55 8.37 8.09
2abiA1 LEU 787 HA -0.18 0.15 0.67 -0.75 4.35 4.23
2abiA1 LEU 787 HB2 -0.31 0.28 0.24 -0.04 1.64 1.81
2abiA1 LEU 787 HB3 -0.20 -0.10 0.00 -0.04 1.64 1.30
2abiA1 LEU 787 HG -1.18 0.27 0.04 -0.04 1.64 0.73
2abiA1 LEU 787 HD13 -1.68 -0.04 -0.02 -0.04 0.93 -0.86
2abiA1 LEU 787 HD23 -0.36 -0.02 0.04 -0.04 0.89 0.51
2abiA1 PRO 788 HA 0.02 -0.00 0.34 -0.51 4.44 4.29
2abiA1 PRO 788 HB2 0.07 0.01 0.05 -0.04 2.28 2.36
2abiA1 PRO 788 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.05
2abiA1 PRO 788 HG2 0.04 -0.01 0.09 -0.04 2.03 2.12
2abiA1 PRO 788 HG3 0.01 0.06 0.07 -0.04 2.03 2.14
2abiA1 PRO 788 HD2 0.06 0.08 0.18 -0.04 3.68 3.96
2abiA1 PRO 788 HD3 -0.03 0.34 0.28 -0.04 3.65 4.19
2abiA1 GLY 789 H 0.02 0.13 0.09 -0.55 8.43 8.13
2abiA1 GLY 789 HA2 0.02 -0.01 0.38 -0.51 4.01 3.89
2abiA1 GLY 789 HA3 0.08 0.13 0.44 -0.51 4.01 4.15
2abiA1 PHE 790 H 0.24 0.70 -0.23 -0.55 8.34 8.50
2abiA1 PHE 790 HA 0.02 -0.03 0.34 -0.75 4.62 4.19
2abiA1 PHE 790 HB2 -0.06 -0.00 0.04 -0.04 3.15 3.09
2abiA1 PHE 790 HB3 -0.11 0.14 0.03 -0.04 3.06 3.07
2abiA1 PHE 790 HD2 -0.06 0.12 -0.10 -0.04 7.28 7.20
2abiA1 PHE 790 HE2 -0.02 -0.02 -0.15 -0.04 7.38 7.16
2abiA1 PHE 790 HZ 0.01 0.04 -0.00 -0.04 7.32 7.33
2abiA1 LYS 791 H 0.09 0.59 -0.18 -0.55 8.42 8.37
2abiA1 LYS 791 HA -0.16 0.06 0.33 -0.75 4.32 3.80
2abiA1 LYS 791 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.88
2abiA1 LYS 791 HB3 0.03 0.18 0.01 -0.04 1.79 1.97
2abiA1 LYS 791 HG2 0.02 0.05 -0.18 -0.04 1.46 1.30
2abiA1 LYS 791 HG3 -0.01 -0.09 -0.24 -0.04 1.46 1.08
2abiA1 LYS 791 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.54
2abiA1 LYS 791 HD3 0.00 0.03 -0.19 -0.04 1.68 1.48
2abiA1 LYS 791 HE2 0.00 0.04 -0.15 -0.04 2.99 2.83
2abiA1 LYS 791 HE3 0.01 -0.09 -0.31 -0.04 2.99 2.56
2abiA1 ASN 792 H -0.06 0.28 -0.62 -0.55 8.53 7.59
2abiA1 ASN 792 HA -0.06 0.12 0.61 -0.75 4.76 4.68
2abiA1 ASN 792 HB2 -0.03 0.13 0.04 -0.04 2.88 2.98
2abiA1 ASN 792 HB3 -0.03 -0.08 0.08 -0.04 2.79 2.72
2abiA1 ASN 792 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.92
2abiA1 ASN 792 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74
2abiA1 LEU 793 H -0.19 0.48 -0.21 -0.55 8.37 7.92
2abiA1 LEU 793 HA -0.07 -0.01 0.49 -0.75 4.35 4.01
2abiA1 LEU 793 HB2 -0.29 0.12 -0.00 -0.04 1.64 1.42
2abiA1 LEU 793 HB3 -0.10 -0.16 0.06 -0.04 1.64 1.41
2abiA1 LEU 793 HG -0.09 0.15 0.05 -0.04 1.64 1.71
2abiA1 LEU 793 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.86
2abiA1 LEU 793 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.75
2abiA1 PRO 794 HA -0.06 0.11 0.42 -0.51 4.44 4.40
2abiA1 PRO 794 HB2 -0.05 -0.21 0.08 -0.04 2.28 2.06
2abiA1 PRO 794 HB3 -0.04 0.05 0.14 -0.04 2.02 2.13
2abiA1 PRO 794 HG2 -0.04 -0.02 0.08 -0.04 2.03 2.01
2abiA1 PRO 794 HG3 -0.04 0.14 0.11 -0.04 2.03 2.21
2abiA1 PRO 794 HD2 -0.06 -0.03 0.20 -0.04 3.68 3.76
2abiA1 PRO 794 HD3 -0.04 0.19 0.25 -0.04 3.65 4.01
2abiA1 LEU 795 H -0.05 0.16 0.19 -0.55 8.37 8.12
2abiA1 LEU 795 HA -0.07 0.19 0.38 -0.75 4.35 4.09
2abiA1 LEU 795 HB2 -0.03 0.05 0.19 -0.04 1.64 1.81
2abiA1 LEU 795 HB3 -0.02 -0.07 0.10 -0.04 1.64 1.60
2abiA1 LEU 795 HG -0.01 -0.03 -0.03 -0.04 1.64 1.53
2abiA1 LEU 795 HD13 -0.02 0.03 0.05 -0.04 0.93 0.95
2abiA1 LEU 795 HD23 -0.01 0.00 0.01 -0.04 0.89 0.86
2abiA1 GLU 796 H -0.04 0.06 -0.20 -0.55 8.60 7.87
2abiA1 GLU 796 HA -0.01 0.08 0.38 -0.75 4.29 3.98
2abiA1 GLU 796 HB2 -0.04 -0.07 0.07 -0.04 2.09 2.01
2abiA1 GLU 796 HB3 -0.03 0.04 0.01 -0.04 1.99 1.98
2abiA1 GLU 796 HG2 -0.02 0.05 0.03 -0.04 2.34 2.36
2abiA1 GLU 796 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37
2abiA1 ASP 797 H -0.07 0.15 -0.20 -0.55 8.40 7.74
2abiA1 ASP 797 HA -0.08 -0.01 0.41 -0.75 4.63 4.20
2abiA1 ASP 797 HB2 -0.10 0.21 0.02 -0.04 2.71 2.79
2abiA1 ASP 797 HB3 -0.09 0.05 0.03 -0.04 2.70 2.64
2abiA1 GLN 798 H -0.11 0.38 -0.38 -0.55 8.47 7.81
2abiA1 GLN 798 HA -0.04 0.07 0.40 -0.75 4.36 4.04
2abiA1 GLN 798 HB2 -0.09 0.12 0.12 -0.04 2.15 2.27
2abiA1 GLN 798 HB3 0.02 -0.04 -0.05 -0.04 2.02 1.91
2abiA1 GLN 798 HG2 -1.27 -0.01 -0.09 -0.04 2.40 0.99
2abiA1 GLN 798 HG3 -0.38 0.11 -0.17 -0.04 2.39 1.91
2abiA1 GLN 798 HE21 -0.16 0.03 0.06 -0.04 6.97 6.85
2abiA1 GLN 798 HE22 -0.26 0.27 -0.12 -0.04 7.69 7.54
2abiA1 ILE 799 H 0.02 0.41 -0.07 -0.55 8.25 8.06
2abiA1 ILE 799 HA 0.10 0.02 0.38 -0.75 4.18 3.92
2abiA1 ILE 799 HB 0.04 0.05 0.16 -0.04 1.89 2.10
2abiA1 ILE 799 HG12 0.04 -0.03 0.03 -0.04 1.49 1.49
2abiA1 ILE 799 HG13 0.02 0.28 0.13 -0.04 1.21 1.59
2abiA1 ILE 799 HG23 0.06 -0.02 -0.05 -0.04 0.93 0.87
2abiA1 ILE 799 HD13 0.01 -0.04 -0.02 -0.04 0.88 0.79
2abiA1 THR 800 H 0.03 0.44 -0.06 -0.55 8.28 8.14
2abiA1 THR 800 HA 0.17 -0.01 0.37 -0.75 4.39 4.16
2abiA1 THR 800 HB -0.10 0.05 0.18 -0.04 4.32 4.41
2abiA1 THR 800 HG23 -0.40 0.01 -0.08 -0.04 1.22 0.70
2abiA1 LEU 801 H 0.03 0.51 -0.04 -0.55 8.37 8.32
2abiA1 LEU 801 HA 0.05 0.09 0.37 -0.75 4.35 4.11
2abiA1 LEU 801 HB2 0.22 0.14 0.21 -0.04 1.64 2.18
2abiA1 LEU 801 HB3 0.29 0.04 0.02 -0.04 1.64 1.94
2abiA1 LEU 801 HG 0.17 0.28 0.19 -0.04 1.64 2.24
2abiA1 LEU 801 HD13 -0.20 -0.02 0.04 -0.04 0.93 0.72
2abiA1 LEU 801 HD23 0.43 -0.04 -0.02 -0.04 0.89 1.21
2abiA1 ILE 802 H 0.20 0.45 -0.38 -0.55 8.25 7.97
2abiA1 ILE 802 HA 0.18 0.04 0.42 -0.75 4.18 4.07
2abiA1 ILE 802 HB 0.17 0.08 0.23 -0.04 1.89 2.33
2abiA1 ILE 802 HG12 0.29 0.36 0.12 -0.04 1.49 2.22
2abiA1 ILE 802 HG13 0.20 -0.10 -0.02 -0.04 1.21 1.25
2abiA1 ILE 802 HG23 0.17 -0.04 -0.13 -0.04 0.93 0.89
2abiA1 ILE 802 HD13 0.12 -0.02 -0.05 -0.04 0.88 0.88
2abiA1 GLN 803 H 0.20 0.67 0.17 -0.55 8.47 8.96
2abiA1 GLN 803 HA 0.24 -0.09 0.46 -0.75 4.36 4.22
2abiA1 GLN 803 HB2 0.23 0.12 0.14 -0.04 2.15 2.60
2abiA1 GLN 803 HB3 0.11 -0.04 0.09 -0.04 2.02 2.14
2abiA1 GLN 803 HG2 0.03 -0.10 0.09 -0.04 2.40 2.38
2abiA1 GLN 803 HG3 0.11 0.13 0.14 -0.04 2.39 2.73
2abiA1 GLN 803 HE21 0.01 0.00 0.00 -0.04 6.97 6.95
2abiA1 GLN 803 HE22 0.00 -0.05 -0.01 -0.04 7.69 7.59
2abiA1 TYR 804 H 0.42 0.71 -0.32 -0.55 8.29 8.55
2abiA1 TYR 804 HA 0.15 -0.01 0.50 -0.75 4.56 4.44
2abiA1 TYR 804 HB2 0.07 0.22 -0.04 -0.04 3.06 3.27
2abiA1 TYR 804 HB3 0.07 -0.04 -0.09 -0.04 2.98 2.88
2abiA1 TYR 804 HD2 0.06 0.08 -0.16 -0.04 7.15 7.09
2abiA1 TYR 804 HE2 0.03 -0.05 -0.18 -0.04 6.85 6.61
2abiA1 SER 805 H 0.24 0.51 -0.30 -0.55 8.46 8.37
2abiA1 SER 805 HA 0.01 0.12 1.03 -0.75 4.49 4.89
2abiA1 SER 805 HB2 0.00 -0.12 0.12 -0.04 3.95 3.91
2abiA1 SER 805 HB3 0.08 0.09 -0.00 -0.04 3.93 4.06
2abiA1 TRP 806 H 0.39 0.39 0.07 -0.55 7.97 8.27
2abiA1 TRP 806 HA 0.05 0.05 0.31 -0.75 4.62 4.28
2abiA1 TRP 806 HB2 0.05 -0.05 0.05 -0.04 3.23 3.24
2abiA1 TRP 806 HB3 0.06 0.13 0.09 -0.04 3.23 3.47
2abiA1 TRP 806 HD1 0.03 0.52 0.13 -0.04 7.22 7.86
2abiA1 TRP 806 HE1 0.02 0.01 -0.04 -0.04 10.20 10.15
2abiA1 TRP 806 HE3 0.05 0.01 -0.17 -0.04 7.59 7.43
2abiA1 TRP 806 HZ2 0.03 0.00 -0.06 -0.04 7.44 7.37
2abiA1 TRP 806 HZ3 0.05 -0.00 -0.08 -0.04 7.13 7.06
2abiA1 TRP 806 HH2 0.08 0.01 -0.07 -0.04 7.19 7.17
2abiA1 MET 807 H -0.93 0.18 -0.38 -0.55 8.47 6.79
2abiA1 MET 807 HA -0.90 0.07 0.55 -0.75 4.52 3.48
2abiA1 MET 807 HB2 -0.87 0.07 0.02 -0.04 2.15 1.34
2abiA1 MET 807 HB3 -0.52 0.03 -0.08 -0.04 2.03 1.42
2abiA1 MET 807 HG2 -2.74 -0.02 -0.07 -0.04 2.63 -0.24
2abiA1 MET 807 HG3 -0.74 0.02 -0.05 -0.04 2.56 1.76
2abiA1 MET 807 HE3 -0.11 -0.01 -0.17 -0.04 2.10 1.77
2abiA1 CYS 808 H -0.26 0.25 -0.12 -0.55 8.50 7.83
2abiA1 CYS 808 HA -0.17 0.01 0.44 -0.75 4.58 4.11
2abiA1 CYS 808 HB2 -0.14 0.18 0.15 -0.04 2.97 3.13
2abiA1 CYS 808 HB3 -0.22 -0.02 0.02 -0.04 2.97 2.70
2abiA1 LEU 809 H -0.07 0.65 -0.11 -0.55 8.37 8.30
2abiA1 LEU 809 HA -0.02 0.04 0.36 -0.75 4.35 3.97
2abiA1 LEU 809 HB2 0.06 0.04 0.00 -0.04 1.64 1.71
2abiA1 LEU 809 HB3 -0.05 -0.02 -0.03 -0.04 1.64 1.50
2abiA1 LEU 809 HG 0.01 0.14 -0.09 -0.04 1.64 1.67
2abiA1 LEU 809 HD13 0.16 -0.00 -0.08 -0.04 0.93 0.97
2abiA1 LEU 809 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.64
2abiA1 SER 810 H -0.03 0.41 -0.27 -0.55 8.46 8.03
2abiA1 SER 810 HA 0.07 0.05 0.43 -0.75 4.49 4.29
2abiA1 SER 810 HB2 -0.06 -0.00 0.15 -0.04 3.95 4.00
2abiA1 SER 810 HB3 0.11 -0.06 0.01 -0.04 3.93 3.95
2abiA1 SER 811 H -0.07 0.64 -0.11 -0.55 8.46 8.38
2abiA1 SER 811 HA -0.03 -0.02 0.41 -0.75 4.49 4.10
2abiA1 SER 811 HB2 -0.10 -0.01 0.12 -0.04 3.95 3.92
2abiA1 SER 811 HB3 -0.05 0.13 0.19 -0.04 3.93 4.16
2abiA1 PHE 812 H 0.16 0.72 -0.07 -0.55 8.34 8.59
2abiA1 PHE 812 HA 0.06 -0.02 0.37 -0.75 4.62 4.28
2abiA1 PHE 812 HB2 -0.02 0.14 0.11 -0.04 3.15 3.33
2abiA1 PHE 812 HB3 -0.00 0.06 0.03 -0.04 3.06 3.11
2abiA1 PHE 812 HD2 0.02 0.00 -0.08 -0.04 7.28 7.18
2abiA1 PHE 812 HE2 -0.01 0.06 -0.07 -0.04 7.38 7.31
2abiA1 PHE 812 HZ -0.09 -0.02 -0.08 -0.04 7.32 7.09
2abiA1 ALA 813 H 0.16 0.51 -0.28 -0.55 8.40 8.24
2abiA1 ALA 813 HA 0.28 0.00 0.45 -0.75 4.34 4.32
2abiA1 ALA 813 HB3 0.09 0.04 0.09 -0.04 1.41 1.58
2abiA1 LEU 814 H 0.03 0.54 -0.20 -0.55 8.37 8.19
2abiA1 LEU 814 HA -0.01 0.08 0.36 -0.75 4.35 4.02
2abiA1 LEU 814 HB2 -0.09 0.03 0.07 -0.04 1.64 1.61
2abiA1 LEU 814 HB3 -0.11 0.20 0.18 -0.04 1.64 1.87
2abiA1 LEU 814 HG -0.33 -0.02 -0.35 -0.04 1.64 0.90
2abiA1 LEU 814 HD13 -0.61 -0.02 -0.32 -0.04 0.93 -0.07
2abiA1 LEU 814 HD23 -0.53 -0.02 -0.08 -0.04 0.89 0.23
2abiA1 SER 815 H -0.11 0.46 -0.25 -0.55 8.46 8.02
2abiA1 SER 815 HA -0.27 -0.02 0.34 -0.75 4.49 3.78
2abiA1 SER 815 HB2 -0.44 0.22 0.12 -0.04 3.95 3.80
2abiA1 SER 815 HB3 -1.18 -0.07 -0.11 -0.04 3.93 2.52
2abiA1 TRP 816 H 0.13 0.51 -0.14 -0.55 7.97 7.92
2abiA1 TRP 816 HA 0.03 -0.02 0.35 -0.75 4.62 4.23
2abiA1 TRP 816 HB2 -0.91 0.03 0.11 -0.04 3.23 2.42
2abiA1 TRP 816 HB3 -0.32 0.16 0.18 -0.04 3.23 3.21
2abiA1 TRP 816 HD1 -0.19 0.06 -0.10 -0.04 7.22 6.94
2abiA1 TRP 816 HE1 -0.04 0.03 -0.05 -0.04 10.20 10.10
2abiA1 TRP 816 HE3 -0.54 0.00 -0.06 -0.04 7.59 6.95
2abiA1 TRP 816 HZ2 0.08 0.00 -0.03 -0.04 7.44 7.46
2abiA1 TRP 816 HZ3 -0.05 0.02 -0.32 -0.04 7.13 6.74
2abiA1 TRP 816 HH2 0.05 -0.05 -0.21 -0.04 7.19 6.94
2abiA1 ARG 817 H 0.05 0.71 -0.10 -0.55 8.46 8.57
2abiA1 ARG 817 HA -0.34 -0.03 0.40 -0.75 4.34 3.62
2abiA1 ARG 817 HB2 0.07 0.17 0.19 -0.04 1.90 2.29
2abiA1 ARG 817 HB3 0.15 -0.05 0.01 -0.04 1.80 1.86
2abiA1 ARG 817 HG2 0.16 -0.07 0.03 -0.04 1.67 1.76
2abiA1 ARG 817 HG3 0.16 0.11 0.04 -0.04 1.67 1.94
2abiA1 ARG 817 HD2 0.26 -0.08 -0.05 -0.04 3.22 3.32
2abiA1 ARG 817 HD3 0.16 -0.04 -0.00 -0.04 3.22 3.30
2abiA1 SER 818 H -0.09 0.80 -0.05 -0.55 8.46 8.57
2abiA1 SER 818 HA 0.05 -0.10 0.44 -0.75 4.49 4.12
2abiA1 SER 818 HB2 -0.13 0.14 0.18 -0.04 3.95 4.10
2abiA1 SER 818 HB3 -0.02 0.20 0.21 -0.04 3.93 4.28
2abiA1 TYR 819 H -0.18 0.57 -0.38 -0.55 8.29 7.74
2abiA1 TYR 819 HA -0.24 -0.09 0.66 -0.75 4.56 4.14
2abiA1 TYR 819 HB2 -0.19 -0.01 0.08 -0.04 3.06 2.90
2abiA1 TYR 819 HB3 -0.43 0.23 0.24 -0.04 2.98 2.98
2abiA1 TYR 819 HD2 -0.58 -0.03 -0.03 -0.04 7.15 6.47
2abiA1 TYR 819 HE2 -0.10 0.04 -0.08 -0.04 6.85 6.67
2abiA1 LYS 820 H -0.80 0.63 0.17 -0.55 8.42 7.86
2abiA1 LYS 820 HA -0.90 0.09 0.57 -0.75 4.32 3.33
2abiA1 HIS 821 H -0.53 0.47 -0.08 -0.55 8.41 7.73
2abiA1 HIS 821 HA -0.26 0.23 0.93 -0.75 4.63 4.76
2abiA1 HIS 821 HB2 -0.76 0.05 0.01 -0.04 3.26 2.51
2abiA1 HIS 821 HB3 -0.47 -0.06 0.05 -0.04 3.20 2.68
2abiA1 HIS 821 HD2 -0.88 0.02 0.04 -0.04 6.97 6.11
2abiA1 HIS 821 HE1 -0.17 0.00 -0.05 -0.04 7.75 7.49
2abiA1 THR 822 H -0.11 0.15 -0.18 -0.55 8.28 7.58
2abiA1 THR 822 HA 0.07 0.26 0.82 -0.75 4.39 4.79
2abiA1 THR 822 HB 0.36 -0.03 0.10 -0.04 4.32 4.72
2abiA1 THR 822 HG23 0.29 0.01 -0.31 -0.04 1.22 1.16
2abiA1 ASN 823 H -0.13 0.26 -0.05 -0.55 8.53 8.06
2abiA1 ASN 823 HA -0.07 0.16 0.39 -0.75 4.76 4.49
2abiA1 ASN 823 HB2 -0.03 0.15 -0.20 -0.04 2.88 2.76
2abiA1 ASN 823 HB3 -0.03 -0.02 0.27 -0.04 2.79 2.97
2abiA1 ASN 823 HD21 -0.05 -0.01 -0.04 -0.04 7.03 6.89
2abiA1 ASN 823 HD22 -0.03 -0.01 -0.10 -0.04 7.74 7.56
2abiA1 SER 824 H -0.02 0.38 0.06 -0.55 8.46 8.33
2abiA1 SER 824 HA -0.02 0.08 0.13 -0.75 4.49 3.93
2abiA1 SER 824 HB2 -0.05 0.18 -0.05 -0.04 3.95 3.99
2abiA1 SER 824 HB3 -0.13 -0.09 -0.10 -0.04 3.93 3.57
2abiA1 GLN 825 H -0.05 0.31 -0.41 -0.55 8.47 7.78
2abiA1 GLN 825 HA -0.14 0.15 0.69 -0.75 4.36 4.30
2abiA1 GLN 825 HB2 -0.39 0.03 0.04 -0.04 2.15 1.79
2abiA1 GLN 825 HB3 -0.53 -0.11 0.12 -0.04 2.02 1.46
2abiA1 GLN 825 HG2 -0.10 0.02 -0.10 -0.04 2.40 2.18
2abiA1 GLN 825 HG3 -0.08 0.24 -0.01 -0.04 2.39 2.50
2abiA1 GLN 825 HE21 -0.04 -0.08 0.01 -0.04 6.97 6.82
2abiA1 GLN 825 HE22 -0.04 0.07 0.02 -0.04 7.69 7.70
2abiA1 PHE 826 H 0.06 0.17 -0.16 -0.55 8.34 7.86
2abiA1 PHE 826 HA -0.03 0.17 0.63 -0.75 4.62 4.64
2abiA1 PHE 826 HB2 0.06 -0.04 -0.17 -0.04 3.15 2.97
2abiA1 PHE 826 HB3 0.05 0.00 -0.07 -0.04 3.06 3.00
2abiA1 PHE 826 HD2 0.03 0.03 -0.01 -0.04 7.28 7.28
2abiA1 PHE 826 HE2 0.01 -0.07 -0.01 -0.04 7.38 7.27
2abiA1 PHE 826 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24
2abiA1 LEU 827 H 0.22 0.44 0.11 -0.55 8.37 8.60
2abiA1 LEU 827 HA -0.10 0.20 0.78 -0.75 4.35 4.48
2abiA1 LEU 827 HB2 0.06 -0.06 0.18 -0.04 1.64 1.77
2abiA1 LEU 827 HB3 -0.66 0.01 0.02 -0.04 1.64 0.97
2abiA1 LEU 827 HG -0.05 0.02 -0.26 -0.04 1.64 1.31
2abiA1 LEU 827 HD13 -0.03 0.04 -0.08 -0.04 0.93 0.81
2abiA1 LEU 827 HD23 -0.24 0.02 -0.16 -0.04 0.89 0.47
2abiA1 TYR 828 H 0.07 0.27 -0.07 -0.55 8.29 8.00
2abiA1 TYR 828 HA 0.01 0.05 0.50 -0.75 4.56 4.36
2abiA1 TYR 828 HB2 0.02 -0.00 -0.12 -0.04 3.06 2.92
2abiA1 TYR 828 HB3 -0.00 0.02 -0.19 -0.04 2.98 2.76
2abiA1 TYR 828 HD2 0.00 0.01 -0.21 -0.04 7.15 6.91
2abiA1 TYR 828 HE2 -0.18 0.02 -0.13 -0.04 6.85 6.52
2abiA1 PHE 829 H 0.05 0.38 0.23 -0.55 8.34 8.45
2abiA1 PHE 829 HA -0.03 0.03 0.39 -0.75 4.62 4.26
2abiA1 PHE 829 HB2 -0.13 0.29 0.20 -0.04 3.15 3.46
2abiA1 PHE 829 HB3 -0.10 -0.05 -0.01 -0.04 3.06 2.85
2abiA1 PHE 829 HD2 -0.31 0.05 0.03 -0.04 7.28 7.00
2abiA1 PHE 829 HE2 -0.74 -0.03 -0.05 -0.04 7.38 6.51
2abiA1 PHE 829 HZ -0.38 -0.03 -0.07 -0.04 7.32 6.80
2abiA1 ALA 830 H -0.18 0.35 -0.14 -0.55 8.40 7.89
2abiA1 ALA 830 HA -0.05 0.23 0.37 -0.75 4.34 4.13
2abiA1 ALA 830 HB3 -0.06 0.03 -0.01 -0.04 1.41 1.33
2abiA1 PRO 831 HA -0.39 0.11 0.34 -0.51 4.44 4.00
2abiA1 PRO 831 HB2 -0.53 -0.03 0.01 -0.04 2.28 1.68
2abiA1 PRO 831 HB3 -0.13 0.07 0.06 -0.04 2.02 1.97
2abiA1 PRO 831 HG2 -0.51 0.04 0.00 -0.04 2.03 1.53
2abiA1 PRO 831 HG3 -0.05 0.09 0.04 -0.04 2.03 2.07
2abiA1 PRO 831 HD2 -0.57 0.11 0.21 -0.04 3.68 3.38
2abiA1 PRO 831 HD3 -0.12 0.23 0.21 -0.04 3.65 3.93
2abiA1 ASP 832 H -0.18 0.01 -0.36 -0.55 8.40 7.33
2abiA1 ASP 832 HA -0.02 0.23 0.74 -0.75 4.63 4.82
2abiA1 ASP 832 HB2 0.07 0.10 0.13 -0.04 2.71 2.97
2abiA1 ASP 832 HB3 0.22 0.00 0.02 -0.04 2.70 2.91
2abiA1 LEU 833 H -0.16 0.56 -0.42 -0.55 8.37 7.80
2abiA1 LEU 833 HA 0.02 0.17 0.73 -0.75 4.35 4.51
2abiA1 LEU 833 HB2 0.03 0.03 -0.29 -0.04 1.64 1.37
2abiA1 LEU 833 HB3 0.04 -0.07 0.03 -0.04 1.64 1.61
2abiA1 LEU 833 HG 0.37 -0.05 -0.17 -0.04 1.64 1.75
2abiA1 LEU 833 HD13 0.11 0.02 -0.05 -0.04 0.93 0.96
2abiA1 LEU 833 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76
2abiA1 VAL 834 H -0.05 0.23 -0.01 -0.55 8.24 7.85
2abiA1 VAL 834 HA 0.04 0.15 0.98 -0.75 4.13 4.55
2abiA1 VAL 834 HB -0.18 -0.02 0.01 -0.04 2.12 1.90
2abiA1 VAL 834 HG13 -0.02 -0.00 -0.30 -0.04 0.97 0.61
2abiA1 VAL 834 HG23 -0.46 0.01 -0.17 -0.04 0.95 0.30
2abiA1 PHE 835 H 0.41 0.68 0.28 -0.55 8.34 9.16
2abiA1 PHE 835 HA 0.05 0.05 0.71 -0.75 4.62 4.68
2abiA1 PHE 835 HB2 0.25 0.05 0.17 -0.04 3.15 3.57
2abiA1 PHE 835 HB3 0.13 0.03 -0.11 -0.04 3.06 3.07
2abiA1 PHE 835 HD2 0.14 -0.07 -0.37 -0.04 7.28 6.95
2abiA1 PHE 835 HE2 -0.09 0.03 -0.15 -0.04 7.38 7.13
2abiA1 PHE 835 HZ -0.20 0.02 -0.12 -0.04 7.32 6.98
2abiA1 ASN 836 H -0.01 0.04 0.21 -0.55 8.53 8.23
2abiA1 ASN 836 HA 0.34 0.27 0.67 -0.75 4.76 5.29
2abiA1 ASN 836 HB2 -0.03 0.16 0.11 -0.04 2.88 3.08
2abiA1 ASN 836 HB3 0.02 -0.24 0.10 -0.04 2.79 2.63
2abiA1 ASN 836 HD21 0.09 0.07 0.05 -0.04 7.03 7.20
2abiA1 ASN 836 HD22 0.01 0.03 0.05 -0.04 7.74 7.78
2abiA1 GLU 837 H 0.15 0.26 0.16 -0.55 8.60 8.62
2abiA1 GLU 837 HA 0.09 0.12 0.36 -0.75 4.29 4.11
2abiA1 GLU 837 HB2 0.14 0.02 -0.03 -0.04 2.09 2.18
2abiA1 GLU 837 HB3 0.08 0.09 0.11 -0.04 1.99 2.23
2abiA1 GLU 837 HG2 0.11 -0.17 0.19 -0.04 2.34 2.43
2abiA1 GLU 837 HG3 0.07 0.06 0.06 -0.04 2.34 2.49
2abiA1 GLU 838 H 0.08 0.06 -0.27 -0.55 8.60 7.93
2abiA1 GLU 838 HA 0.16 0.12 0.45 -0.75 4.29 4.26
2abiA1 GLU 838 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11
2abiA1 GLU 838 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01
2abiA1 GLU 838 HG2 0.06 -0.01 0.00 -0.04 2.34 2.35
2abiA1 GLU 838 HG3 0.03 0.02 0.05 -0.04 2.34 2.40
2abiA1 LYS 839 H -0.06 0.08 -0.05 -0.55 8.42 7.82
2abiA1 LYS 839 HA -0.17 0.07 0.34 -0.75 4.32 3.80
2abiA1 LYS 839 HB2 -0.63 -0.03 0.07 -0.04 1.87 1.23
2abiA1 LYS 839 HB3 -1.04 0.09 0.03 -0.04 1.79 0.82
2abiA1 LYS 839 HG2 -0.23 0.04 0.04 -0.04 1.46 1.28
2abiA1 LYS 839 HG3 -0.18 -0.14 0.14 -0.04 1.46 1.24
2abiA1 LYS 839 HD2 -0.37 0.07 0.03 -0.04 1.69 1.38
2abiA1 LYS 839 HD3 -0.42 0.05 -0.01 -0.04 1.68 1.26
2abiA1 LYS 839 HE2 -0.13 -0.01 0.06 -0.04 2.99 2.87
2abiA1 LYS 839 HE3 -0.13 0.07 0.03 -0.04 2.99 2.92
2abiA1 MET 840 H 0.09 0.36 -0.62 -0.55 8.47 7.74
2abiA1 MET 840 HA 0.30 0.04 0.32 -0.75 4.52 4.43
2abiA1 MET 840 HB2 0.16 0.25 0.11 -0.04 2.15 2.63
2abiA1 MET 840 HB3 -0.02 -0.07 -0.01 -0.04 2.03 1.89
2abiA1 MET 840 HG2 0.18 -0.05 -0.11 -0.04 2.63 2.62
2abiA1 MET 840 HG3 0.17 0.25 -0.13 -0.04 2.56 2.81
2abiA1 MET 840 HE3 -0.04 0.01 -0.39 -0.04 2.10 1.64
2abiA1 HIS 841 H 0.16 0.38 -0.04 -0.55 8.41 8.37
2abiA1 HIS 841 HA 0.11 -0.07 0.46 -0.75 4.63 4.37
2abiA1 HIS 841 HB2 -0.01 0.16 0.25 -0.04 3.26 3.62
2abiA1 HIS 841 HB3 -0.05 -0.01 0.03 -0.04 3.20 3.13
2abiA1 HIS 841 HD2 -0.03 0.06 0.03 -0.04 6.97 6.98
2abiA1 HIS 841 HE1 -0.92 0.00 -0.01 -0.04 7.75 6.78
2abiA1 GLN 842 H 0.10 0.66 0.02 -0.55 8.47 8.70
2abiA1 GLN 842 HA 0.04 0.00 0.31 -0.75 4.36 3.96
2abiA1 GLN 842 HB2 -0.08 0.06 0.06 -0.04 2.15 2.15
2abiA1 GLN 842 HB3 -0.04 0.03 -0.00 -0.04 2.02 1.97
2abiA1 GLN 842 HG2 0.01 0.26 -0.17 -0.04 2.40 2.46
2abiA1 GLN 842 HG3 -0.07 -0.09 -0.19 -0.04 2.39 2.00
2abiA1 GLN 842 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.91
2abiA1 GLN 842 HE22 -0.03 -0.06 -0.06 -0.04 7.69 7.50
2abiA1 SER 843 H 0.09 0.42 -0.63 -0.55 8.46 7.79
2abiA1 SER 843 HA 0.09 0.05 0.49 -0.75 4.49 4.37
2abiA1 SER 843 HB2 0.19 -0.05 0.05 -0.04 3.95 4.10
2abiA1 SER 843 HB3 0.27 0.03 0.03 -0.04 3.93 4.23
2abiA1 ALA 844 H 0.12 0.74 -0.17 -0.55 8.40 8.54
2abiA1 ALA 844 HA 0.12 -0.01 0.38 -0.75 4.34 4.08
2abiA1 ALA 844 HB3 0.17 0.05 0.08 -0.04 1.41 1.66
2abiA1 MET 845 H 0.08 0.23 -0.23 -0.55 8.47 7.99
2abiA1 MET 845 HA -0.39 0.15 0.66 -0.75 4.52 4.18
2abiA1 MET 845 HB2 -0.10 0.20 -0.19 -0.04 2.15 2.02
2abiA1 MET 845 HB3 0.00 0.02 -0.10 -0.04 2.03 1.91
2abiA1 MET 845 HG2 -0.18 -0.19 0.11 -0.04 2.63 2.33
2abiA1 MET 845 HG3 -0.60 0.02 0.07 -0.04 2.56 2.00
2abiA1 MET 845 HE3 -0.01 -0.00 -0.08 -0.04 2.10 1.96
2abiA1 TYR 846 H 0.12 0.17 -0.00 -0.55 8.29 8.02
2abiA1 TYR 846 HA -0.09 0.07 0.24 -0.75 4.56 4.02
2abiA1 TYR 846 HB2 -0.12 0.08 -0.00 -0.04 3.06 2.97
2abiA1 TYR 846 HB3 -0.06 -0.02 0.07 -0.04 2.98 2.93
2abiA1 TYR 846 HD2 -0.32 -0.06 -0.19 -0.04 7.15 6.53
2abiA1 TYR 846 HE2 -0.21 0.06 -0.02 -0.04 6.85 6.64
2abiA1 GLU 847 H 0.05 0.18 -0.07 -0.55 8.60 8.22
2abiA1 GLU 847 HA -0.22 0.08 0.46 -0.75 4.29 3.86
2abiA1 GLU 847 HB2 -0.01 0.02 0.03 -0.04 2.09 2.09
2abiA1 GLU 847 HB3 -0.03 0.06 -0.02 -0.04 1.99 1.97
2abiA1 GLU 847 HG2 0.06 0.07 -0.00 -0.04 2.34 2.43
2abiA1 GLU 847 HG3 0.10 0.02 0.01 -0.04 2.34 2.42
2abiA1 LEU 848 H -0.15 0.21 -0.32 -0.55 8.37 7.56
2abiA1 LEU 848 HA -0.10 0.08 0.47 -0.75 4.35 4.05
2abiA1 LEU 848 HB2 -0.20 0.23 0.12 -0.04 1.64 1.74
2abiA1 LEU 848 HB3 -0.12 -0.01 -0.00 -0.04 1.64 1.47
2abiA1 LEU 848 HG -0.27 -0.05 -0.02 -0.04 1.64 1.26
2abiA1 LEU 848 HD13 -0.33 0.01 0.01 -0.04 0.93 0.58
2abiA1 LEU 848 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.67
2abiA1 CYS 849 H -0.16 0.43 -0.15 -0.55 8.50 8.07
2abiA1 CYS 849 HA -0.06 0.03 0.40 -0.75 4.58 4.20
2abiA1 CYS 849 HB2 -0.19 0.16 0.15 -0.04 2.97 3.06
2abiA1 CYS 849 HB3 -0.06 -0.04 -0.06 -0.04 2.97 2.76
2abiA1 GLN 850 H -0.33 0.50 -0.07 -0.55 8.47 8.03
2abiA1 GLN 850 HA -0.13 0.03 0.37 -0.75 4.36 3.87
2abiA1 GLN 850 HB2 -0.27 0.01 0.15 -0.04 2.15 2.00
2abiA1 GLN 850 HB3 -0.12 0.01 -0.02 -0.04 2.02 1.85
2abiA1 GLN 850 HG2 -1.01 0.03 -0.04 -0.04 2.40 1.33
2abiA1 GLN 850 HG3 -0.30 -0.02 -0.03 -0.04 2.39 2.00
2abiA1 GLN 850 HE21 -0.24 0.03 -0.07 -0.04 6.97 6.65
2abiA1 GLN 850 HE22 -0.42 -0.03 -0.08 -0.04 7.69 7.12
2abiA1 GLY 851 H -0.12 0.33 -0.55 -0.55 8.43 7.54
2abiA1 GLY 851 HA2 -0.07 0.02 0.39 -0.51 4.01 3.84
2abiA1 GLY 851 HA3 -0.08 0.07 0.32 -0.51 4.01 3.81
2abiA1 MET 852 H -0.09 0.51 -0.03 -0.55 8.47 8.30
2abiA1 MET 852 HA -0.13 0.03 0.40 -0.75 4.52 4.07
2abiA1 MET 852 HB2 -0.13 0.06 0.07 -0.04 2.15 2.10
2abiA1 MET 852 HB3 -0.16 -0.00 0.04 -0.04 2.03 1.87
2abiA1 MET 852 HG2 -0.09 -0.04 0.01 -0.04 2.63 2.47
2abiA1 MET 852 HG3 -0.08 0.28 0.12 -0.04 2.56 2.83
2abiA1 MET 852 HE3 0.02 -0.01 -0.15 -0.04 2.10 1.92
2abiA1 HIS 853 H -0.03 0.50 -0.33 -0.55 8.41 8.00
2abiA1 HIS 853 HA -0.18 0.03 0.37 -0.75 4.63 4.09
2abiA1 HIS 853 HB2 -0.13 -0.01 -0.02 -0.04 3.26 3.06
2abiA1 HIS 853 HB3 -0.14 0.08 0.11 -0.04 3.20 3.20
2abiA1 HIS 853 HD2 -0.12 0.01 -0.17 -0.04 6.97 6.65
2abiA1 HIS 853 HE1 -0.08 -0.03 -0.06 -0.04 7.75 7.53
2abiA1 GLN 854 H -0.12 0.58 -0.20 -0.55 8.47 8.20
2abiA1 GLN 854 HA -0.31 0.02 0.42 -0.75 4.36 3.73
2abiA1 GLN 854 HB2 -0.10 0.20 0.20 -0.04 2.15 2.41
2abiA1 GLN 854 HB3 -0.11 -0.05 -0.02 -0.04 2.02 1.80
2abiA1 GLN 854 HG2 -0.07 0.00 0.04 -0.04 2.40 2.33
2abiA1 GLN 854 HG3 -0.05 -0.04 0.01 -0.04 2.39 2.26
2abiA1 GLN 854 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87
2abiA1 GLN 854 HE22 -0.04 -0.00 -0.01 -0.04 7.69 7.60
2abiA1 ILE 855 H -0.22 0.34 -0.48 -0.55 8.25 7.35
2abiA1 ILE 855 HA -0.17 0.05 0.53 -0.75 4.18 3.83
2abiA1 ILE 855 HB -0.31 0.22 0.15 -0.04 1.89 1.92
2abiA1 ILE 855 HG12 -0.12 0.20 0.04 -0.04 1.49 1.57
2abiA1 ILE 855 HG13 -0.08 -0.04 -0.02 -0.04 1.21 1.03
2abiA1 ILE 855 HG23 -0.39 -0.02 -0.10 -0.04 0.93 0.37
2abiA1 ILE 855 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.76
2abiA1 SER 856 H -0.39 0.43 -0.09 -0.55 8.46 7.86
2abiA1 SER 856 HA -0.82 -0.02 0.37 -0.75 4.49 3.26
2abiA1 SER 856 HB2 -0.29 0.25 0.15 -0.04 3.95 4.03
2abiA1 SER 856 HB3 -0.24 -0.06 0.04 -0.04 3.93 3.63
2abiA1 LEU 857 H -0.38 0.32 -0.41 -0.55 8.37 7.36
2abiA1 LEU 857 HA -0.21 0.09 0.47 -0.75 4.35 3.94
2abiA1 LEU 857 HB2 -0.27 0.11 0.11 -0.04 1.64 1.54
2abiA1 LEU 857 HB3 -0.18 -0.06 0.01 -0.04 1.64 1.38
2abiA1 LEU 857 HG -0.85 0.15 -0.05 -0.04 1.64 0.85
2abiA1 LEU 857 HD13 -0.18 -0.03 -0.02 -0.04 0.93 0.66
2abiA1 LEU 857 HD23 -0.18 -0.00 -0.00 -0.04 0.89 0.67
2abiA1 GLN 858 H -0.19 0.37 -0.34 -0.55 8.47 7.76
2abiA1 GLN 858 HA -0.05 0.03 0.51 -0.75 4.36 4.10
2abiA1 GLN 858 HB2 -0.01 0.18 0.23 -0.04 2.15 2.52
2abiA1 GLN 858 HB3 0.05 -0.05 0.02 -0.04 2.02 1.99
2abiA1 GLN 858 HG2 -0.03 -0.05 0.04 -0.04 2.40 2.32
2abiA1 GLN 858 HG3 -0.07 0.21 0.11 -0.04 2.39 2.59
2abiA1 GLN 858 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89
2abiA1 GLN 858 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64
2abiA1 PHE 859 H -0.01 0.48 -0.11 -0.55 8.34 8.15
2abiA1 PHE 859 HA -0.29 -0.03 0.30 -0.75 4.62 3.85
2abiA1 PHE 859 HB2 -0.62 0.24 0.12 -0.04 3.15 2.86
2abiA1 PHE 859 HB3 -1.30 -0.02 -0.07 -0.04 3.06 1.63
2abiA1 PHE 859 HD2 -0.19 -0.03 -0.10 -0.04 7.28 6.92
2abiA1 PHE 859 HE2 -0.15 -0.01 -0.07 -0.04 7.38 7.11
2abiA1 PHE 859 HZ -1.12 0.01 -0.03 -0.04 7.32 6.13
2abiA1 VAL 860 H -0.26 0.41 -0.24 -0.55 8.24 7.59
2abiA1 VAL 860 HA -0.02 0.05 0.50 -0.75 4.13 3.90
2abiA1 VAL 860 HB 0.06 0.00 0.03 -0.04 2.12 2.17
2abiA1 VAL 860 HG13 -0.07 0.03 0.01 -0.04 0.97 0.90
2abiA1 VAL 860 HG23 0.09 0.00 -0.01 -0.04 0.95 0.99
2abiA1 ARG 861 H -0.08 0.44 -0.18 -0.55 8.46 8.09
2abiA1 ARG 861 HA -0.02 0.01 0.45 -0.75 4.34 4.02
2abiA1 ARG 861 HB2 -0.04 0.06 0.23 -0.04 1.90 2.12
2abiA1 ARG 861 HB3 -0.02 -0.09 0.02 -0.04 1.80 1.67
2abiA1 ARG 861 HG2 -0.03 -0.08 0.06 -0.04 1.67 1.57
2abiA1 ARG 861 HG3 -0.06 0.24 0.13 -0.04 1.67 1.94
2abiA1 ARG 861 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.08
2abiA1 ARG 861 HD3 -0.03 -0.07 -0.00 -0.04 3.22 3.08
2abiA1 LEU 862 H -0.04 0.74 -0.15 -0.55 8.37 8.37
2abiA1 LEU 862 HA -0.00 0.06 0.57 -0.75 4.35 4.22
2abiA1 LEU 862 HB2 -0.04 0.04 -0.02 -0.04 1.64 1.58
2abiA1 LEU 862 HB3 -0.02 -0.09 -0.01 -0.04 1.64 1.48
2abiA1 LEU 862 HG -0.00 0.03 -0.04 -0.04 1.64 1.59
2abiA1 LEU 862 HD13 0.01 -0.03 -0.16 -0.04 0.93 0.71
2abiA1 LEU 862 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80
2abiA1 GLN 863 H -0.02 0.17 -0.56 -0.55 8.47 7.51
2abiA1 GLN 863 HA 0.11 0.02 0.35 -0.75 4.36 4.08
2abiA1 GLN 863 HB2 0.03 0.03 -0.40 -0.04 2.15 1.77
2abiA1 GLN 863 HB3 0.05 -0.09 0.24 -0.04 2.02 2.18
2abiA1 GLN 863 HG2 0.08 -0.04 0.07 -0.04 2.40 2.46
2abiA1 GLN 863 HG3 0.05 0.18 0.03 -0.04 2.39 2.61
2abiA1 GLN 863 HE21 0.02 -0.06 0.02 -0.04 6.97 6.91
2abiA1 GLN 863 HE22 0.03 -0.01 0.02 -0.04 7.69 7.70
2abiA1 LEU 864 H -0.09 0.51 0.01 -0.55 8.37 8.25
2abiA1 LEU 864 HA -0.01 -0.00 0.31 -0.75 4.35 3.89
2abiA1 LEU 864 HB2 -0.27 0.00 0.05 -0.04 1.64 1.38
2abiA1 LEU 864 HB3 -0.16 -0.02 0.01 -0.04 1.64 1.42
2abiA1 LEU 864 HG -0.03 0.09 -0.19 -0.04 1.64 1.47
2abiA1 LEU 864 HD13 -0.16 -0.02 -0.08 -0.04 0.93 0.63
2abiA1 LEU 864 HD23 -0.93 -0.01 -0.09 -0.04 0.89 -0.19
2abiA1 THR 865 H 0.05 0.06 0.21 -0.55 8.28 8.05
2abiA1 THR 865 HA 0.26 0.28 0.88 -0.75 4.39 5.05
2abiA1 THR 865 HB 0.12 -0.05 0.16 -0.04 4.32 4.51
2abiA1 THR 865 HG23 0.07 0.08 0.03 -0.04 1.22 1.35
2abiA1 PHE 866 H 0.34 0.25 0.16 -0.55 8.34 8.53
2abiA1 PHE 866 HA -0.51 0.09 0.36 -0.75 4.62 3.82
2abiA1 PHE 866 HB2 0.15 0.06 0.13 -0.04 3.15 3.46
2abiA1 PHE 866 HB3 0.03 -0.01 0.11 -0.04 3.06 3.15
2abiA1 PHE 866 HD2 -0.05 -0.02 -0.10 -0.04 7.28 7.06
2abiA1 PHE 866 HE2 -0.01 0.03 0.02 -0.04 7.38 7.38
2abiA1 PHE 866 HZ 0.01 0.11 0.04 -0.04 7.32 7.44
2abiA1 GLU 867 H 0.10 0.08 -0.21 -0.55 8.60 8.03
2abiA1 GLU 867 HA -0.04 0.15 0.47 -0.75 4.29 4.12
2abiA1 GLU 867 HB2 0.02 -0.03 0.07 -0.04 2.09 2.10
2abiA1 GLU 867 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01
2abiA1 GLU 867 HG2 0.11 0.06 0.02 -0.04 2.34 2.50
2abiA1 GLU 867 HG3 0.13 -0.08 0.05 -0.04 2.34 2.40
2abiA1 GLU 868 H -0.04 0.09 -0.15 -0.55 8.60 7.95
2abiA1 GLU 868 HA -0.07 0.07 0.39 -0.75 4.29 3.93
2abiA1 GLU 868 HB2 -0.06 0.05 0.11 -0.04 2.09 2.15
2abiA1 GLU 868 HB3 -0.06 0.02 0.02 -0.04 1.99 1.93
2abiA1 GLU 868 HG2 -0.03 0.07 -0.02 -0.04 2.34 2.32
2abiA1 GLU 868 HG3 -0.01 -0.10 0.07 -0.04 2.34 2.25
2abiA1 TYR 869 H -0.20 0.45 -0.25 -0.55 8.29 7.74
2abiA1 TYR 869 HA -0.27 0.01 0.33 -0.75 4.56 3.88
2abiA1 TYR 869 HB2 -0.87 -0.00 -0.03 -0.04 3.06 2.12
2abiA1 TYR 869 HB3 -1.11 0.07 0.11 -0.04 2.98 2.01
2abiA1 TYR 869 HD2 -1.13 0.01 -0.05 -0.04 7.15 5.94
2abiA1 TYR 869 HE2 -0.58 0.04 -0.13 -0.04 6.85 6.13
2abiA1 THR 870 H -0.56 0.54 -0.16 -0.55 8.28 7.55
2abiA1 THR 870 HA -0.63 0.03 0.35 -0.75 4.39 3.39
2abiA1 THR 870 HB -0.24 0.08 0.14 -0.04 4.32 4.26
2abiA1 THR 870 HG23 -0.03 -0.01 -0.19 -0.04 1.22 0.95
2abiA1 ILE 871 H -0.17 0.46 -0.18 -0.55 8.25 7.82
2abiA1 ILE 871 HA -0.06 0.04 0.42 -0.75 4.18 3.83
2abiA1 ILE 871 HB -0.06 0.07 0.09 -0.04 1.89 1.95
2abiA1 ILE 871 HG12 -0.04 0.19 0.07 -0.04 1.49 1.68
2abiA1 ILE 871 HG13 0.00 -0.02 -0.08 -0.04 1.21 1.08
2abiA1 ILE 871 HG23 0.06 -0.03 -0.11 -0.04 0.93 0.81
2abiA1 ILE 871 HD13 0.12 -0.02 -0.08 -0.04 0.88 0.86
2abiA1 MET 872 H -0.15 0.61 -0.12 -0.55 8.47 8.26
2abiA1 MET 872 HA -0.19 -0.01 0.39 -0.75 4.52 3.96
2abiA1 MET 872 HB2 0.02 0.11 0.10 -0.04 2.15 2.34
2abiA1 MET 872 HB3 -0.28 -0.07 -0.01 -0.04 2.03 1.64
2abiA1 MET 872 HG2 -0.17 -0.05 -0.04 -0.04 2.63 2.33
2abiA1 MET 872 HG3 -0.11 0.05 0.05 -0.04 2.56 2.50
2abiA1 MET 872 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06
2abiA1 LYS 873 H -0.28 0.55 -0.33 -0.55 8.42 7.81
2abiA1 LYS 873 HA -0.33 -0.03 0.34 -0.75 4.32 3.54
2abiA1 LYS 873 HB2 -0.65 0.21 0.12 -0.04 1.87 1.52
2abiA1 LYS 873 HB3 -0.28 0.08 0.03 -0.04 1.79 1.58
2abiA1 LYS 873 HG2 -0.66 -0.03 -0.05 -0.04 1.46 0.68
2abiA1 LYS 873 HG3 -0.21 -0.07 -0.02 -0.04 1.46 1.12
2abiA1 LYS 873 HD2 -0.52 -0.05 -0.06 -0.04 1.69 1.01
2abiA1 LYS 873 HD3 -1.38 0.02 -0.09 -0.04 1.68 0.19
2abiA1 LYS 873 HE2 -1.01 0.01 -0.04 -0.04 2.99 1.92
2abiA1 LYS 873 HE3 -1.82 0.05 -0.05 -0.04 2.99 1.13
2abiA1 VAL 874 H -0.11 0.46 -0.17 -0.55 8.24 7.87
2abiA1 VAL 874 HA -0.02 0.02 0.34 -0.75 4.13 3.72
2abiA1 VAL 874 HB -0.47 0.15 0.15 -0.04 2.12 1.91
2abiA1 VAL 874 HG13 -1.16 -0.02 -0.11 -0.04 0.97 -0.36
2abiA1 VAL 874 HG23 -0.20 0.09 0.07 -0.04 0.95 0.87
2abiA1 LEU 875 H -0.18 0.49 -0.23 -0.55 8.37 7.90
2abiA1 LEU 875 HA -0.06 0.01 0.33 -0.75 4.35 3.87
2abiA1 LEU 875 HB2 -0.14 0.11 0.12 -0.04 1.64 1.70
2abiA1 LEU 875 HB3 0.05 -0.04 -0.05 -0.04 1.64 1.56
2abiA1 LEU 875 HG -0.07 0.18 -0.02 -0.04 1.64 1.69
2abiA1 LEU 875 HD13 -0.09 -0.03 -0.12 -0.04 0.93 0.65
2abiA1 LEU 875 HD23 0.14 -0.03 -0.12 -0.04 0.89 0.84
2abiA1 LEU 876 H -0.22 0.57 -0.21 -0.55 8.37 7.96
2abiA1 LEU 876 HA -0.15 0.02 0.44 -0.75 4.35 3.90
2abiA1 LEU 876 HB2 -0.29 0.18 0.10 -0.04 1.64 1.60
2abiA1 LEU 876 HB3 -0.22 -0.12 -0.04 -0.04 1.64 1.22
2abiA1 LEU 876 HG -0.51 0.08 0.02 -0.04 1.64 1.20
2abiA1 LEU 876 HD13 -0.80 -0.03 -0.09 -0.04 0.93 -0.03
2abiA1 LEU 876 HD23 -0.34 -0.02 0.02 -0.04 0.89 0.51
2abiA1 LEU 877 H -0.07 0.43 -0.38 -0.55 8.37 7.80
2abiA1 LEU 877 HA 0.02 0.00 0.44 -0.75 4.35 4.06
2abiA1 LEU 877 HB2 0.10 -0.01 0.07 -0.04 1.64 1.75
2abiA1 LEU 877 HB3 -0.12 0.24 0.13 -0.04 1.64 1.85
2abiA1 LEU 877 HG -0.34 -0.03 -0.03 -0.04 1.64 1.19
2abiA1 LEU 877 HD13 -0.55 -0.01 -0.15 -0.04 0.93 0.18
2abiA1 LEU 877 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81
2abiA1 LEU 878 H -0.01 0.33 -0.54 -0.55 8.37 7.61
2abiA1 LEU 878 HA 0.26 0.14 0.81 -0.75 4.35 4.81
2abiA1 LEU 878 HB2 0.01 0.05 0.06 -0.04 1.64 1.71
2abiA1 LEU 878 HB3 0.07 -0.10 0.14 -0.04 1.64 1.70
2abiA1 LEU 878 HG -0.05 0.14 -0.18 -0.04 1.64 1.51
2abiA1 LEU 878 HD13 -0.08 -0.04 -0.11 -0.04 0.93 0.66
2abiA1 LEU 878 HD23 0.31 -0.00 -0.08 -0.04 0.89 1.07
2abiA1 SER 879 H 0.06 0.31 -0.26 -0.55 8.46 8.02
2abiA1 SER 879 HA 0.09 0.18 0.95 -0.75 4.49 4.95
2abiA1 SER 879 HB2 0.01 0.04 0.14 -0.04 3.95 4.10
2abiA1 SER 879 HB3 0.23 -0.05 0.17 -0.04 3.93 4.24
2abiA1 THR 880 H 0.11 0.22 -0.15 -0.55 8.28 7.92
2abiA1 THR 880 HA 0.11 0.27 0.92 -0.75 4.39 4.93
2abiA1 THR 880 HB 0.19 0.04 -0.04 -0.04 4.32 4.47
2abiA1 THR 880 HG23 0.34 -0.01 -0.28 -0.04 1.22 1.24
2abiA1 ILE 881 H 0.02 0.57 0.11 -0.55 8.25 8.40
2abiA1 ILE 881 HA -0.34 0.16 0.79 -0.75 4.18 4.03
2abiA1 ILE 881 HB -0.31 -0.08 -0.02 -0.04 1.89 1.43
2abiA1 ILE 881 HG12 -0.02 0.09 -0.08 -0.04 1.49 1.44
2abiA1 ILE 881 HG13 -0.07 0.12 -0.33 -0.04 1.21 0.89
2abiA1 ILE 881 HG23 -0.35 -0.01 -0.35 -0.04 0.93 0.17
2abiA1 ILE 881 HD13 -0.03 -0.04 -0.11 -0.04 0.88 0.66
2abiA1 PRO 882 HA 0.02 0.16 0.49 -0.51 4.44 4.60
2abiA1 PRO 882 HB2 -0.12 0.12 0.14 -0.04 2.28 2.38
2abiA1 PRO 882 HB3 -0.05 -0.01 0.12 -0.04 2.02 2.04
2abiA1 PRO 882 HG2 -0.26 0.01 0.08 -0.04 2.03 1.81
2abiA1 PRO 882 HG3 -0.52 0.04 0.02 -0.04 2.03 1.53
2abiA1 PRO 882 HD2 -0.33 0.06 0.06 -0.04 3.68 3.43
2abiA1 PRO 882 HD3 -0.65 0.16 0.11 -0.04 3.65 3.23
2abiA1 LYS 883 H 0.04 0.47 0.42 -0.55 8.42 8.80
2abiA1 LYS 883 HA 0.01 0.09 0.44 -0.75 4.32 4.10
2abiA1 ASP 884 H -0.01 0.02 -0.24 -0.55 8.40 7.62
2abiA1 ASP 884 HA -0.01 0.20 0.75 -0.75 4.63 4.81
2abiA1 ASP 884 HB2 -0.01 -0.01 0.01 -0.04 2.71 2.65
2abiA1 ASP 884 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.71
2abiA1 GLY 885 H -0.06 0.41 -0.34 -0.55 8.43 7.89
2abiA1 GLY 885 HA2 -0.10 0.08 0.23 -0.51 4.01 3.70
2abiA1 GLY 885 HA3 -0.05 0.14 0.83 -0.51 4.01 4.42
2abiA1 LEU 886 H -0.11 0.12 0.16 -0.55 8.37 7.99
2abiA1 LEU 886 HA -0.13 0.23 0.85 -0.75 4.35 4.54
2abiA1 LEU 886 HB2 -0.21 -0.03 -0.07 -0.04 1.64 1.28
2abiA1 LEU 886 HB3 -0.16 -0.15 0.08 -0.04 1.64 1.37
2abiA1 LEU 886 HG -0.41 0.02 -0.22 -0.04 1.64 1.00
2abiA1 LEU 886 HD13 -0.59 0.02 -0.02 -0.04 0.93 0.30
2abiA1 LEU 886 HD23 -0.24 0.03 0.05 -0.04 0.89 0.69
2abiA1 LYS 887 H -0.07 0.15 0.12 -0.55 8.42 8.06
2abiA1 LYS 887 HA -0.03 0.14 0.40 -0.75 4.32 4.07
2abiA1 LYS 887 HB2 -0.04 0.02 0.14 -0.04 1.87 1.95
2abiA1 LYS 887 HB3 -0.04 -0.05 0.11 -0.04 1.79 1.77
2abiA1 LYS 887 HG2 -0.02 0.00 -0.05 -0.04 1.46 1.35
2abiA1 LYS 887 HG3 -0.02 0.04 0.12 -0.04 1.46 1.55
2abiA1 LYS 887 HD2 -0.02 0.03 0.03 -0.04 1.69 1.69
2abiA1 LYS 887 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67
2abiA1 LYS 887 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96
2abiA1 LYS 887 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98
2abiA1 SER 888 H -0.04 0.09 -0.23 -0.55 8.46 7.74
2abiA1 SER 888 HA 0.00 0.24 0.92 -0.75 4.49 4.90
2abiA1 SER 888 HB2 0.01 0.03 0.20 -0.04 3.95 4.14
2abiA1 SER 888 HB3 0.01 -0.03 0.17 -0.04 3.93 4.04
2abiA1 GLN 889 H 0.01 0.42 -0.22 -0.55 8.47 8.13
2abiA1 GLN 889 HA 0.09 0.06 0.36 -0.75 4.36 4.11
2abiA1 GLN 889 HB2 -0.00 0.15 0.17 -0.04 2.15 2.43
2abiA1 GLN 889 HB3 0.03 -0.03 0.13 -0.04 2.02 2.11
2abiA1 GLN 889 HG2 0.03 0.10 0.00 -0.04 2.40 2.49
2abiA1 GLN 889 HG3 0.09 -0.02 -0.20 -0.04 2.39 2.21
2abiA1 GLN 889 HE21 0.13 0.10 -0.04 -0.04 6.97 7.12
2abiA1 GLN 889 HE22 0.15 0.00 -0.04 -0.04 7.69 7.76
2abiA1 ALA 890 H 0.04 0.15 -0.05 -0.55 8.40 8.00
2abiA1 ALA 890 HA 0.05 0.10 0.41 -0.75 4.34 4.14
2abiA1 ALA 890 HB3 0.02 0.03 0.06 -0.04 1.41 1.48
2abiA1 ALA 891 H 0.05 0.08 -0.29 -0.55 8.40 7.69
2abiA1 ALA 891 HA 0.02 0.05 0.40 -0.75 4.34 4.06
2abiA1 ALA 891 HB3 0.03 0.04 0.06 -0.04 1.41 1.51
2abiA1 PHE 892 H 0.19 0.45 -0.14 -0.55 8.34 8.29
2abiA1 PHE 892 HA 0.02 0.03 0.34 -0.75 4.62 4.26
2abiA1 PHE 892 HB2 -0.01 -0.06 0.07 -0.04 3.15 3.11
2abiA1 PHE 892 HB3 -0.01 0.11 0.22 -0.04 3.06 3.34
2abiA1 PHE 892 HD2 0.02 -0.02 -0.04 -0.04 7.28 7.20
2abiA1 PHE 892 HE2 0.02 0.03 -0.05 -0.04 7.38 7.34
2abiA1 PHE 892 HZ -0.00 0.34 -0.06 -0.04 7.32 7.55
2abiA1 GLU 893 H 0.11 0.62 -0.05 -0.55 8.60 8.74
2abiA1 GLU 893 HA -0.31 0.07 0.42 -0.75 4.29 3.71
2abiA1 GLU 893 HB2 0.01 0.01 0.11 -0.04 2.09 2.18
2abiA1 GLU 893 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95
2abiA1 GLU 893 HG2 0.25 -0.02 0.03 -0.04 2.34 2.56
2abiA1 GLU 893 HG3 0.13 0.17 -0.06 -0.04 2.34 2.54
2abiA1 GLU 894 H -0.03 0.56 -0.06 -0.55 8.60 8.53
2abiA1 GLU 894 HA -0.03 -0.01 0.38 -0.75 4.29 3.88
2abiA1 GLU 894 HB2 -0.01 0.05 0.15 -0.04 2.09 2.23
2abiA1 GLU 894 HB3 -0.02 0.07 0.13 -0.04 1.99 2.13
2abiA1 GLU 894 HG2 -0.03 -0.02 -0.09 -0.04 2.34 2.16
2abiA1 GLU 894 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.29
2abiA1 MET 895 H -0.06 0.57 -0.16 -0.55 8.47 8.27
2abiA1 MET 895 HA -0.04 -0.03 0.38 -0.75 4.52 4.07
2abiA1 MET 895 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17
2abiA1 MET 895 HB3 -0.05 0.18 0.12 -0.04 2.03 2.24
2abiA1 MET 895 HG2 0.20 -0.00 -0.24 -0.04 2.63 2.55
2abiA1 MET 895 HG3 0.08 -0.09 -0.02 -0.04 2.56 2.49
2abiA1 MET 895 HE3 0.06 0.01 -0.25 -0.04 2.10 1.89
2abiA1 ARG 896 H -0.24 0.57 -0.13 -0.55 8.46 8.11
2abiA1 ARG 896 HA 0.01 0.02 0.42 -0.75 4.34 4.04
2abiA1 ARG 896 HB2 -0.63 0.09 0.13 -0.04 1.90 1.45
2abiA1 ARG 896 HB3 -0.32 0.04 0.18 -0.04 1.80 1.66
2abiA1 ARG 896 HG2 -0.06 -0.08 -0.19 -0.04 1.67 1.30
2abiA1 ARG 896 HG3 -0.07 -0.04 0.01 -0.04 1.67 1.53
2abiA1 ARG 896 HD2 -0.04 0.17 -0.03 -0.04 3.22 3.28
2abiA1 ARG 896 HD3 -0.41 0.01 0.02 -0.04 3.22 2.80
2abiA1 THR 897 H -0.07 0.72 0.01 -0.55 8.28 8.39
2abiA1 THR 897 HA 0.05 0.01 0.41 -0.75 4.39 4.11
2abiA1 THR 897 HB 0.02 -0.08 0.08 -0.04 4.32 4.30
2abiA1 THR 897 HG23 -0.02 0.06 0.05 -0.04 1.22 1.27
2abiA1 ASN 898 H -0.02 0.46 -0.46 -0.55 8.53 7.96
2abiA1 ASN 898 HA -0.04 -0.01 0.55 -0.75 4.76 4.51
2abiA1 ASN 898 HB2 -0.10 0.22 0.19 -0.04 2.88 3.15
2abiA1 ASN 898 HB3 -0.16 -0.07 -0.00 -0.04 2.79 2.51
2abiA1 ASN 898 HD21 -0.05 -0.06 -0.03 -0.04 7.03 6.85
2abiA1 ASN 898 HD22 -0.08 -0.02 -0.05 -0.04 7.74 7.56
2abiA1 TYR 899 H 0.11 0.52 -0.06 -0.55 8.29 8.30
2abiA1 TYR 899 HA -0.02 0.00 0.47 -0.75 4.56 4.27
2abiA1 TYR 899 HB2 -0.02 0.17 0.18 -0.04 3.06 3.34
2abiA1 TYR 899 HB3 -0.01 -0.02 -0.02 -0.04 2.98 2.89
2abiA1 TYR 899 HD2 -0.03 0.02 -0.02 -0.04 7.15 7.08
2abiA1 TYR 899 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.77
2abiA1 ILE 900 H 0.13 0.40 -0.37 -0.55 8.25 7.87
2abiA1 ILE 900 HA 0.18 0.05 0.44 -0.75 4.18 4.09
2abiA1 ILE 900 HB 0.16 0.18 0.18 -0.04 1.89 2.37
2abiA1 ILE 900 HG12 0.42 -0.05 -0.03 -0.04 1.49 1.80
2abiA1 ILE 900 HG13 0.20 0.27 0.02 -0.04 1.21 1.66
2abiA1 ILE 900 HG23 0.36 -0.02 -0.11 -0.04 0.93 1.12
2abiA1 ILE 900 HD13 0.24 -0.02 -0.08 -0.04 0.88 0.98
2abiA1 LYS 901 H 0.05 0.57 -0.03 -0.55 8.42 8.45
2abiA1 LYS 901 HA -0.04 -0.00 0.44 -0.75 4.32 3.96
2abiA1 LYS 901 HB2 -0.02 0.14 0.18 -0.04 1.87 2.13
2abiA1 LYS 901 HB3 -0.03 -0.07 0.07 -0.04 1.79 1.71
2abiA1 LYS 901 HG2 0.00 -0.07 0.07 -0.04 1.46 1.42
2abiA1 LYS 901 HG3 0.02 0.27 0.15 -0.04 1.46 1.85
2abiA1 LYS 901 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65
2abiA1 LYS 901 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60
2abiA1 LYS 901 HE2 0.01 0.04 -0.05 -0.04 2.99 2.94
2abiA1 LYS 901 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89
2abiA1 GLU 902 H 0.00 0.47 -0.44 -0.55 8.60 8.09
2abiA1 GLU 902 HA -0.04 -0.01 0.39 -0.75 4.29 3.87
2abiA1 GLU 902 HB2 -0.09 0.12 0.14 -0.04 2.09 2.22
2abiA1 GLU 902 HB3 0.06 0.24 0.14 -0.04 1.99 2.38
2abiA1 GLU 902 HG2 -0.03 -0.02 -0.03 -0.04 2.34 2.21
2abiA1 GLU 902 HG3 0.02 -0.01 -0.13 -0.04 2.34 2.17
2abiA1 LEU 903 H 0.06 0.44 -0.31 -0.55 8.37 8.02
2abiA1 LEU 903 HA 0.02 0.02 0.47 -0.75 4.35 4.10
2abiA1 LEU 903 HB2 0.04 0.04 0.07 -0.04 1.64 1.75
2abiA1 LEU 903 HB3 0.16 0.19 0.14 -0.04 1.64 2.08
2abiA1 LEU 903 HG 0.14 -0.07 -0.12 -0.04 1.64 1.54
2abiA1 LEU 903 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85
2abiA1 LEU 903 HD23 -0.16 -0.00 -0.06 -0.04 0.89 0.62
2abiA1 ARG 904 H -0.04 0.35 -0.39 -0.55 8.46 7.83
2abiA1 ARG 904 HA -0.26 -0.02 0.47 -0.75 4.34 3.78
2abiA1 ARG 904 HB2 -0.20 0.17 0.26 -0.04 1.90 2.09
2abiA1 ARG 904 HB3 -0.47 -0.07 0.03 -0.04 1.80 1.26
2abiA1 ARG 904 HG2 -1.18 -0.07 -0.00 -0.04 1.67 0.38
2abiA1 ARG 904 HG3 -0.24 0.33 0.06 -0.04 1.67 1.78
2abiA1 ARG 904 HD2 -0.13 -0.03 0.05 -0.04 3.22 3.08
2abiA1 ARG 904 HD3 -0.21 -0.04 0.00 -0.04 3.22 2.94
2abiA1 LYS 905 H -0.12 0.64 0.09 -0.55 8.42 8.48
2abiA1 LYS 905 HA -0.13 -0.04 0.33 -0.75 4.32 3.72
2abiA1 LYS 905 HB2 -0.06 0.09 0.10 -0.04 1.87 1.96
2abiA1 LYS 905 HB3 -0.06 -0.02 0.01 -0.04 1.79 1.68
2abiA1 LYS 905 HG2 -0.07 -0.05 0.05 -0.04 1.46 1.35
2abiA1 LYS 905 HG3 -0.08 0.05 0.10 -0.04 1.46 1.48
2abiA1 LYS 905 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.54
2abiA1 LYS 905 HD3 -0.05 0.02 -0.05 -0.04 1.68 1.55
2abiA1 LYS 905 HE2 -0.04 0.04 -0.01 -0.04 2.99 2.93
2abiA1 LYS 905 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.88
2abiA1 MET 906 H -0.06 0.23 -0.77 -0.55 8.47 7.32
2abiA1 MET 906 HA -0.03 -0.03 0.34 -0.75 4.52 4.04
2abiA1 MET 906 HB2 -0.02 0.11 0.11 -0.04 2.15 2.31
2abiA1 MET 906 HB3 -0.02 0.22 0.16 -0.04 2.03 2.35
2abiA1 MET 906 HG2 -0.02 -0.08 -0.08 -0.04 2.63 2.41
2abiA1 MET 906 HG3 -0.02 0.02 -0.30 -0.04 2.56 2.22
2abiA1 MET 906 HE3 -0.01 0.02 0.03 -0.04 2.10 2.10
2abiA1 VAL 907 H -0.07 0.46 -0.02 -0.55 8.24 8.07
2abiA1 VAL 907 HA -0.04 0.10 0.62 -0.75 4.13 4.04
2abiA1 VAL 907 HB -0.03 -0.18 -0.07 -0.04 2.12 1.80
2abiA1 VAL 907 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.88
2abiA1 VAL 907 HG23 -0.05 0.06 0.08 -0.04 0.95 0.99
2abiA1 THR 908 H -0.23 0.73 -0.05 -0.55 8.28 8.18
2abiA1 THR 908 HA -0.20 0.06 1.04 -0.75 4.39 4.53
2abiA1 THR 908 HB -0.31 -0.04 0.14 -0.04 4.32 4.07
2abiA1 THR 908 HG23 -0.94 0.00 0.02 -0.04 1.22 0.27
2abiA1 TRP 918 HA 0.10 -0.04 0.17 -0.75 4.62 4.10
2abiA1 TRP 918 HB2 0.03 0.04 0.08 -0.04 3.23 3.33
2abiA1 TRP 918 HB3 0.06 0.02 -0.06 -0.04 3.23 3.21
2abiA1 TRP 918 HD1 0.25 -0.08 0.06 -0.04 7.22 7.41
2abiA1 TRP 918 HE1 -0.18 0.03 -0.02 -0.04 10.20 10.00
2abiA1 TRP 918 HE3 -0.00 0.00 0.04 -0.04 7.59 7.59
2abiA1 TRP 918 HZ2 -0.16 0.02 -0.00 -0.04 7.44 7.25
2abiA1 TRP 918 HZ3 -0.03 0.01 0.01 -0.04 7.13 7.09
2abiA1 TRP 918 HH2 -0.06 0.02 0.00 -0.04 7.19 7.10
2abiA1 GLN 919 H 0.19 0.33 0.17 -0.55 8.47 8.61
2abiA1 GLN 919 HA 0.23 0.09 0.56 -0.75 4.36 4.48
2abiA1 GLN 919 HB2 0.11 0.04 0.12 -0.04 2.15 2.37
2abiA1 GLN 919 HB3 0.11 0.04 0.13 -0.04 2.02 2.25
2abiA1 GLN 919 HG2 0.12 -0.02 -0.09 -0.04 2.40 2.37
2abiA1 GLN 919 HG3 0.11 -0.01 0.07 -0.04 2.39 2.52
2abiA1 GLN 919 HE21 0.04 0.02 0.00 -0.04 6.97 6.98
2abiA1 GLN 919 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68
2abiA1 ARG 920 H 0.12 0.19 -0.05 -0.55 8.46 8.17
2abiA1 ARG 920 HA 0.06 0.11 0.40 -0.75 4.34 4.15
2abiA1 ARG 920 HB2 0.04 0.07 0.13 -0.04 1.90 2.09
2abiA1 ARG 920 HB3 0.03 -0.04 0.02 -0.04 1.80 1.77
2abiA1 ARG 920 HG2 -0.00 0.13 0.01 -0.04 1.67 1.77
2abiA1 ARG 920 HG3 0.00 -0.07 -0.15 -0.04 1.67 1.41
2abiA1 ARG 920 HD2 0.02 -0.06 0.03 -0.04 3.22 3.17
2abiA1 ARG 920 HD3 0.01 0.05 0.05 -0.04 3.22 3.29
2abiA1 PHE 921 H 0.16 0.15 -0.23 -0.55 8.34 7.86
2abiA1 PHE 921 HA -0.06 0.06 0.28 -0.75 4.62 4.15
2abiA1 PHE 921 HB2 -0.22 0.02 0.02 -0.04 3.15 2.93
2abiA1 PHE 921 HB3 0.06 0.10 -0.02 -0.04 3.06 3.16
2abiA1 PHE 921 HD2 0.17 0.04 -0.18 -0.04 7.28 7.27
2abiA1 PHE 921 HE2 0.12 0.05 -0.06 -0.04 7.38 7.45
2abiA1 PHE 921 HZ 0.11 0.02 -0.05 -0.04 7.32 7.36
2abiA1 TYR 922 H 0.37 0.25 -0.66 -0.55 8.29 7.70
2abiA1 TYR 922 HA 0.06 0.04 0.45 -0.75 4.56 4.35
2abiA1 TYR 922 HB2 0.17 0.04 0.09 -0.04 3.06 3.32
2abiA1 TYR 922 HB3 0.09 0.13 0.17 -0.04 2.98 3.33
2abiA1 TYR 922 HD2 -0.17 0.04 -0.07 -0.04 7.15 6.91
2abiA1 TYR 922 HE2 -0.41 -0.01 -0.05 -0.04 6.85 6.34
2abiA1 GLN 923 H 0.13 0.78 0.09 -0.55 8.47 8.92
2abiA1 GLN 923 HA -0.10 -0.03 0.38 -0.75 4.36 3.86
2abiA1 GLN 923 HB2 0.02 0.08 0.18 -0.04 2.15 2.39
2abiA1 GLN 923 HB3 0.00 -0.04 0.01 -0.04 2.02 1.96
2abiA1 GLN 923 HG2 0.11 -0.06 0.04 -0.04 2.40 2.44
2abiA1 GLN 923 HG3 0.17 0.18 0.10 -0.04 2.39 2.80
2abiA1 GLN 923 HE21 0.04 0.03 -0.03 -0.04 6.97 6.98
2abiA1 GLN 923 HE22 0.06 -0.03 -0.01 -0.04 7.69 7.66
2abiA1 LEU 924 H -0.12 0.67 -0.25 -0.55 8.37 8.13
2abiA1 LEU 924 HA -0.10 0.06 0.53 -0.75 4.35 4.08
2abiA1 LEU 924 HB2 -0.19 0.07 0.05 -0.04 1.64 1.53
2abiA1 LEU 924 HB3 -0.16 -0.03 -0.04 -0.04 1.64 1.36
2abiA1 LEU 924 HG -0.05 0.10 -0.04 -0.04 1.64 1.60
2abiA1 LEU 924 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75
2abiA1 LEU 924 HD23 -0.07 -0.00 -0.08 -0.04 0.89 0.70
2abiA1 THR 925 H -0.44 0.58 -0.06 -0.55 8.28 7.81
2abiA1 THR 925 HA -0.56 0.07 0.51 -0.75 4.39 3.66
2abiA1 THR 925 HB -1.01 -0.09 0.07 -0.04 4.32 3.25
2abiA1 THR 925 HG23 -1.30 0.02 0.03 -0.04 1.22 -0.06
2abiA1 LYS 926 H -0.30 0.54 -0.27 -0.55 8.42 7.84
2abiA1 LYS 926 HA 0.02 -0.01 0.53 -0.75 4.32 4.11
2abiA1 LYS 926 HB2 -0.74 0.07 0.07 -0.04 1.87 1.22
2abiA1 LYS 926 HB3 -0.31 0.13 0.07 -0.04 1.79 1.65
2abiA1 LYS 926 HG2 -0.08 0.01 -0.03 -0.04 1.46 1.32
2abiA1 LYS 926 HG3 -0.03 -0.02 -0.13 -0.04 1.46 1.24
2abiA1 LYS 926 HD2 0.11 -0.08 0.13 -0.04 1.69 1.80
2abiA1 LYS 926 HD3 0.10 0.00 0.02 -0.04 1.68 1.76
2abiA1 LYS 926 HE2 0.12 0.03 -0.01 -0.04 2.99 3.08
2abiA1 LYS 926 HE3 0.08 -0.01 -0.00 -0.04 2.99 3.02
2abiA1 LEU 927 H -0.12 0.38 -0.28 -0.55 8.37 7.80
2abiA1 LEU 927 HA 0.00 0.02 0.49 -0.75 4.35 4.11
2abiA1 LEU 927 HB2 0.01 0.14 0.17 -0.04 1.64 1.91
2abiA1 LEU 927 HB3 0.00 0.22 0.16 -0.04 1.64 1.98
2abiA1 LEU 927 HG 0.12 -0.05 0.06 -0.04 1.64 1.72
2abiA1 LEU 927 HD13 0.25 0.01 -0.03 -0.04 0.93 1.12
2abiA1 LEU 927 HD23 0.32 -0.02 -0.22 -0.04 0.89 0.94
2abiA1 LEU 928 H -0.12 0.30 -0.34 -0.55 8.37 7.66
2abiA1 LEU 928 HA -0.14 0.04 0.44 -0.75 4.35 3.94
2abiA1 LEU 928 HB2 -0.17 0.12 0.11 -0.04 1.64 1.66
2abiA1 LEU 928 HB3 -0.12 0.02 -0.00 -0.04 1.64 1.50
2abiA1 LEU 928 HG -0.21 0.22 0.08 -0.04 1.64 1.69
2abiA1 LEU 928 HD13 -0.31 -0.02 -0.02 -0.04 0.93 0.55
2abiA1 LEU 928 HD23 -0.43 -0.02 -0.05 -0.04 0.89 0.35
2abiA1 ASP 929 H -0.00 0.31 -0.27 -0.55 8.40 7.89
2abiA1 ASP 929 HA 0.03 0.10 0.51 -0.75 4.63 4.52
2abiA1 ASP 929 HB2 0.12 0.16 0.24 -0.04 2.71 3.18
2abiA1 ASP 929 HB3 0.29 -0.01 0.03 -0.04 2.70 2.96
2abiA1 SER 930 H 0.04 0.53 -0.21 -0.55 8.46 8.27
2abiA1 SER 930 HA 0.08 -0.03 0.37 -0.75 4.49 4.15
2abiA1 SER 930 HB2 0.03 0.10 0.18 -0.04 3.95 4.22
2abiA1 SER 930 HB3 0.02 0.26 0.19 -0.04 3.93 4.36
2abiA1 MET 931 H -0.02 0.53 -0.21 -0.55 8.47 8.21
2abiA1 MET 931 HA -0.04 -0.07 0.35 -0.75 4.52 4.02
2abiA1 MET 931 HB2 -0.18 0.29 0.17 -0.04 2.15 2.39
2abiA1 MET 931 HB3 -0.19 -0.06 0.00 -0.04 2.03 1.74
2abiA1 MET 931 HG2 0.04 0.17 0.04 -0.04 2.63 2.84
2abiA1 MET 931 HG3 -0.10 -0.00 0.01 -0.04 2.56 2.42
2abiA1 MET 931 HE3 0.07 -0.02 -0.01 -0.04 2.10 2.09
2abiA1 HIS 932 H -0.03 0.47 -0.48 -0.55 8.41 7.83
2abiA1 HIS 932 HA -0.08 -0.01 0.41 -0.75 4.63 4.19
2abiA1 HIS 932 HB2 -0.21 0.38 0.22 -0.04 3.26 3.61
2abiA1 HIS 932 HB3 -0.04 -0.07 -0.04 -0.04 3.20 3.01
2abiA1 HIS 932 HD2 -0.45 0.01 0.06 -0.04 6.97 6.55
2abiA1 HIS 932 HE1 -0.08 0.01 -0.08 -0.04 7.75 7.56
2abiA1 ASP 933 H 0.11 0.45 -0.13 -0.55 8.40 8.29
2abiA1 ASP 933 HA 0.10 0.05 0.46 -0.75 4.63 4.49
2abiA1 ASP 933 HB2 0.06 0.09 0.15 -0.04 2.71 2.97
2abiA1 ASP 933 HB3 0.06 -0.07 0.05 -0.04 2.70 2.70
2abiA1 LEU 934 H 0.00 0.48 -0.06 -0.55 8.37 8.24
2abiA1 LEU 934 HA -0.02 0.01 0.47 -0.75 4.35 4.06
2abiA1 LEU 934 HB2 -0.03 0.01 0.04 -0.04 1.64 1.62
2abiA1 LEU 934 HB3 -0.04 0.14 0.10 -0.04 1.64 1.80
2abiA1 LEU 934 HG -0.07 -0.02 -0.25 -0.04 1.64 1.26
2abiA1 LEU 934 HD13 -0.06 -0.01 0.04 -0.04 0.93 0.86
2abiA1 LEU 934 HD23 -0.07 0.02 -0.18 -0.04 0.89 0.62
2abiA1 VAL 935 H -0.05 0.64 -0.15 -0.55 8.24 8.12
2abiA1 VAL 935 HA -0.12 -0.04 0.43 -0.75 4.13 3.64
2abiA1 VAL 935 HB -0.11 0.19 0.10 -0.04 2.12 2.27
2abiA1 VAL 935 HG13 -0.18 -0.03 -0.12 -0.04 0.97 0.61
2abiA1 VAL 935 HG23 -0.16 0.02 -0.05 -0.04 0.95 0.71
2abiA1 SER 936 H 0.00 0.41 -0.33 -0.55 8.46 8.00
2abiA1 SER 936 HA -0.01 0.06 0.48 -0.75 4.49 4.26
2abiA1 SER 936 HB2 0.04 0.10 0.12 -0.04 3.95 4.17
2abiA1 SER 936 HB3 0.05 -0.05 0.04 -0.04 3.93 3.92
2abiA1 ASP 937 H -0.01 0.35 -0.19 -0.55 8.40 8.01
2abiA1 ASP 937 HA 0.02 0.05 0.45 -0.75 4.63 4.39
2abiA1 ASP 937 HB2 -0.02 0.17 0.18 -0.04 2.71 3.00
2abiA1 ASP 937 HB3 -0.01 -0.08 0.02 -0.04 2.70 2.58
2abiA1 LEU 938 H -0.05 0.52 -0.10 -0.55 8.37 8.19
2abiA1 LEU 938 HA 0.01 -0.00 0.39 -0.75 4.35 3.99
2abiA1 LEU 938 HB2 -0.13 0.10 0.13 -0.04 1.64 1.69
2abiA1 LEU 938 HB3 -0.09 -0.04 -0.03 -0.04 1.64 1.44
2abiA1 LEU 938 HG -0.07 0.26 0.08 -0.04 1.64 1.87
2abiA1 LEU 938 HD13 -0.11 -0.02 -0.06 -0.04 0.93 0.70
2abiA1 LEU 938 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77
2abiA1 LEU 939 H -0.16 0.58 -0.20 -0.55 8.37 8.05
2abiA1 LEU 939 HA -0.39 -0.03 0.42 -0.75 4.35 3.60
2abiA1 LEU 939 HB2 -0.24 0.18 0.15 -0.04 1.64 1.68
2abiA1 LEU 939 HB3 -0.81 -0.07 0.03 -0.04 1.64 0.74
2abiA1 LEU 939 HG -0.28 0.05 0.10 -0.04 1.64 1.47
2abiA1 LEU 939 HD13 -0.11 0.00 -0.05 -0.04 0.93 0.73
2abiA1 LEU 939 HD23 -0.24 -0.04 -0.00 -0.04 0.89 0.56
2abiA1 GLU 940 H -0.08 0.44 -0.39 -0.55 8.60 8.02
2abiA1 GLU 940 HA 0.05 0.03 0.52 -0.75 4.29 4.14
2abiA1 GLU 940 HB2 0.06 0.16 0.20 -0.04 2.09 2.47
2abiA1 GLU 940 HB3 0.10 -0.06 0.01 -0.04 1.99 2.00
2abiA1 GLU 940 HG2 0.05 0.19 0.06 -0.04 2.34 2.60
2abiA1 GLU 940 HG3 0.07 -0.03 0.02 -0.04 2.34 2.36
2abiA1 PHE 941 H 0.19 0.49 -0.09 -0.55 8.34 8.37
2abiA1 PHE 941 HA 0.17 0.02 0.45 -0.75 4.62 4.51
2abiA1 PHE 941 HB2 0.05 0.03 0.15 -0.04 3.15 3.33
2abiA1 PHE 941 HB3 0.05 0.14 0.13 -0.04 3.06 3.34
2abiA1 PHE 941 HD2 0.10 0.00 -0.03 -0.04 7.28 7.30
2abiA1 PHE 941 HE2 0.11 0.00 0.03 -0.04 7.38 7.49
2abiA1 PHE 941 HZ 0.12 0.13 0.05 -0.04 7.32 7.58
2abiA1 CYS 942 H 0.07 0.41 -0.32 -0.55 8.50 8.12
2abiA1 CYS 942 HA 0.23 0.04 0.46 -0.75 4.58 4.56
2abiA1 CYS 942 HB2 0.13 0.05 0.03 -0.04 2.97 3.14
2abiA1 CYS 942 HB3 -0.14 0.09 0.18 -0.04 2.97 3.05
2abiA1 PHE 943 H -0.08 0.78 0.03 -0.55 8.34 8.52
2abiA1 PHE 943 HA 0.13 -0.02 0.41 -0.75 4.62 4.39
2abiA1 PHE 943 HB2 0.12 0.11 0.18 -0.04 3.15 3.52
2abiA1 PHE 943 HB3 0.11 -0.05 0.07 -0.04 3.06 3.15
2abiA1 PHE 943 HD2 0.04 -0.03 -0.02 -0.04 7.28 7.23
2abiA1 PHE 943 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.34
2abiA1 PHE 943 HZ 0.02 0.01 -0.08 -0.04 7.32 7.23
2abiA1 TYR 944 H 0.28 0.40 -0.50 -0.55 8.29 7.91
2abiA1 TYR 944 HA 0.08 0.03 0.46 -0.75 4.56 4.37
2abiA1 TYR 944 HB2 0.04 0.04 0.10 -0.04 3.06 3.19
2abiA1 TYR 944 HB3 -0.12 0.10 0.18 -0.04 2.98 3.10
2abiA1 TYR 944 HD2 -0.17 0.02 0.01 -0.04 7.15 6.97
2abiA1 TYR 944 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75
2abiA1 THR 945 H -0.09 0.61 -0.00 -0.55 8.28 8.25
2abiA1 THR 945 HA -0.41 -0.01 0.22 -0.75 4.39 3.44
2abiA1 THR 945 HB 0.00 -0.06 0.01 -0.04 4.32 4.23
2abiA1 THR 945 HG23 -0.46 0.10 0.09 -0.04 1.22 0.91
2abiA1 PHE 946 H 0.23 0.44 -0.62 -0.55 8.34 7.83
2abiA1 PHE 946 HA -0.44 0.02 0.40 -0.75 4.62 3.85
2abiA1 PHE 946 HB2 -0.33 -0.00 -0.01 -0.04 3.15 2.77
2abiA1 PHE 946 HB3 -0.04 0.05 0.13 -0.04 3.06 3.16
2abiA1 PHE 946 HD2 -0.80 0.01 -0.07 -0.04 7.28 6.38
2abiA1 PHE 946 HE2 -0.22 -0.02 -0.07 -0.04 7.38 7.02
2abiA1 PHE 946 HZ -0.14 0.02 -0.04 -0.04 7.32 7.12
2abiA1 ARG 947 H 0.12 0.69 0.05 -0.55 8.46 8.76
2abiA1 ARG 947 HA -0.27 -0.03 0.40 -0.75 4.34 3.68
2abiA1 ARG 947 HB2 0.08 0.04 0.20 -0.04 1.90 2.18
2abiA1 ARG 947 HB3 0.04 0.07 0.24 -0.04 1.80 2.11
2abiA1 ARG 947 HG2 -0.02 -0.03 -0.17 -0.04 1.67 1.41
2abiA1 ARG 947 HG3 -0.03 -0.04 0.07 -0.04 1.67 1.62
2abiA1 ARG 947 HD2 0.11 0.02 0.00 -0.04 3.22 3.30
2abiA1 ARG 947 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.16
2abiA1 GLU 948 H -0.21 0.71 -0.25 -0.55 8.60 8.30
2abiA1 GLU 948 HA -0.09 0.13 0.90 -0.75 4.29 4.47
2abiA1 SER 949 H -0.16 0.55 -0.35 -0.55 8.46 7.96
2abiA1 SER 949 HA 0.02 0.08 0.54 -0.75 4.49 4.38
2abiA1 SER 949 HB2 0.16 0.33 0.18 -0.04 3.95 4.58
2abiA1 SER 949 HB3 0.06 0.12 0.27 -0.04 3.93 4.34
2abiA1 HIS 950 H 0.04 0.17 -0.08 -0.55 8.41 8.00
2abiA1 HIS 950 HA -0.02 0.11 0.48 -0.75 4.63 4.45
2abiA1 HIS 950 HB2 -0.05 0.02 0.08 -0.04 3.26 3.28
2abiA1 HIS 950 HB3 -0.06 0.00 0.07 -0.04 3.20 3.17
2abiA1 HIS 950 HD2 -0.02 -0.00 0.02 -0.04 6.97 6.92
2abiA1 HIS 950 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64
2abiA1 ALA 951 H 0.05 0.12 -0.31 -0.55 8.40 7.71
2abiA1 ALA 951 HA 0.05 0.10 0.55 -0.75 4.34 4.29
2abiA1 ALA 951 HB3 0.03 0.02 0.07 -0.04 1.41 1.49
2abiA1 LEU 952 H -0.05 0.42 -0.07 -0.55 8.37 8.11
2abiA1 LEU 952 HA -0.02 0.09 0.62 -0.75 4.35 4.28
2abiA1 LEU 952 HB2 -0.07 0.04 0.09 -0.04 1.64 1.66
2abiA1 LEU 952 HB3 -0.04 -0.07 0.05 -0.04 1.64 1.54
2abiA1 LEU 952 HG -0.14 0.03 0.04 -0.04 1.64 1.53
2abiA1 LEU 952 HD13 -0.46 0.01 -0.08 -0.04 0.93 0.36
2abiA1 LEU 952 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.83
2abiA1 LYS 953 H -0.07 0.30 -0.21 -0.55 8.42 7.89
2abiA1 LYS 953 HA -0.08 0.02 0.28 -0.75 4.32 3.79
2abiA1 VAL 954 H -0.00 0.30 0.11 -0.55 8.24 8.09
2abiA1 VAL 954 HA -0.04 0.10 0.76 -0.75 4.13 4.19
2abiA1 VAL 954 HB 0.08 0.09 0.11 -0.04 2.12 2.37
2abiA1 VAL 954 HG13 -0.20 -0.01 -0.21 -0.04 0.97 0.51
2abiA1 VAL 954 HG23 -0.02 -0.02 -0.13 -0.04 0.95 0.74
2abiA1 GLU 955 H -0.10 0.11 0.17 -0.55 8.60 8.24
2abiA1 GLU 955 HA 0.11 0.18 0.79 -0.75 4.29 4.63
2abiA1 GLU 955 HB2 -0.05 -0.01 0.09 -0.04 2.09 2.08
2abiA1 GLU 955 HB3 -0.00 -0.01 -0.07 -0.04 1.99 1.87
2abiA1 GLU 955 HG2 0.04 0.01 -0.04 -0.04 2.34 2.31
2abiA1 GLU 955 HG3 0.00 0.05 -0.17 -0.04 2.34 2.19
2abiA1 PHE 956 H 0.23 0.28 0.11 -0.55 8.34 8.41
2abiA1 PHE 956 HA 0.04 0.18 0.70 -0.75 4.62 4.79
2abiA1 PHE 956 HB2 0.13 0.03 -0.01 -0.04 3.15 3.26
2abiA1 PHE 956 HB3 0.07 -0.19 -0.13 -0.04 3.06 2.77
2abiA1 PHE 956 HD2 0.07 -0.06 -0.23 -0.04 7.28 7.03
2abiA1 PHE 956 HE2 0.11 0.08 -0.21 -0.04 7.38 7.32
2abiA1 PHE 956 HZ 0.15 -0.01 -0.29 -0.04 7.32 7.12
2abiA1 PRO 957 HA 0.04 0.14 0.38 -0.51 4.44 4.50
2abiA1 PRO 957 HB2 0.02 -0.55 0.34 -0.04 2.28 2.05
2abiA1 PRO 957 HB3 0.02 0.13 0.17 -0.04 2.02 2.30
2abiA1 PRO 957 HG2 0.01 0.10 0.27 -0.04 2.03 2.37
2abiA1 PRO 957 HG3 0.01 0.09 0.11 -0.04 2.03 2.20
2abiA1 PRO 957 HD2 0.08 -0.02 0.18 -0.04 3.68 3.88
2abiA1 PRO 957 HD3 -0.01 0.24 0.01 -0.04 3.65 3.85
2abiA1 ALA 958 H 0.03 -0.29 0.22 -0.55 8.40 7.81
2abiA1 ALA 958 HA 0.04 0.15 0.38 -0.75 4.34 4.16
2abiA1 ALA 958 HB3 0.02 0.10 0.03 -0.04 1.41 1.52
2abiA1 MET 959 H -0.00 0.10 0.24 -0.55 8.47 8.25
2abiA1 MET 959 HA -0.04 0.20 0.55 -0.75 4.52 4.48
2abiA1 MET 959 HB2 -0.02 0.10 0.14 -0.04 2.15 2.33
2abiA1 MET 959 HB3 -0.03 -0.09 0.24 -0.04 2.03 2.11
2abiA1 MET 959 HG2 -0.04 0.15 0.05 -0.04 2.63 2.75
2abiA1 MET 959 HG3 -0.13 -0.03 -0.29 -0.04 2.56 2.06
2abiA1 MET 959 HE3 0.02 0.03 -0.06 -0.04 2.10 2.04
2abiA1 LEU 960 H -0.05 -0.05 0.07 -0.55 8.37 7.80
2abiA1 LEU 960 HA -0.37 0.15 0.44 -0.75 4.35 3.82
2abiA1 LEU 960 HB2 -0.01 -0.05 0.16 -0.04 1.64 1.70
2abiA1 LEU 960 HB3 0.14 0.08 -0.09 -0.04 1.64 1.73
2abiA1 LEU 960 HG -0.39 0.00 0.02 -0.04 1.64 1.23
2abiA1 LEU 960 HD13 -0.47 0.01 -0.08 -0.04 0.93 0.35
2abiA1 LEU 960 HD23 0.16 0.07 0.06 -0.04 0.89 1.14
2abiA1 VAL 961 H 0.01 -0.07 -0.45 -0.55 8.24 7.18
2abiA1 VAL 961 HA -0.06 0.11 0.31 -0.75 4.13 3.73
2abiA1 VAL 961 HB 0.04 0.10 -0.01 -0.04 2.12 2.20
2abiA1 VAL 961 HG13 0.12 0.02 -0.07 -0.04 0.97 1.00
2abiA1 VAL 961 HG23 0.15 -0.02 -0.21 -0.04 0.95 0.83
2abiA1 GLU 962 H -0.07 0.25 -0.56 -0.55 8.60 7.67
2abiA1 GLU 962 HA -0.05 0.13 0.65 -0.75 4.29 4.26
2abiA1 GLU 962 HB2 -0.05 0.08 0.12 -0.04 2.09 2.19
2abiA1 GLU 962 HB3 -0.03 -0.03 0.09 -0.04 1.99 1.98
2abiA1 GLU 962 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24
2abiA1 GLU 962 HG3 -0.01 0.14 0.04 -0.04 2.34 2.46
2abiA1 ILE 963 H -0.20 0.17 -0.27 -0.55 8.25 7.40
2abiA1 ILE 963 HA -0.12 0.13 0.65 -0.75 4.18 4.08
2abiA1 ILE 963 HB -0.53 -0.02 0.21 -0.04 1.89 1.51
2abiA1 ILE 963 HG12 -0.16 -0.01 0.03 -0.04 1.49 1.31
2abiA1 ILE 963 HG13 -0.21 0.37 0.11 -0.04 1.21 1.44
2abiA1 ILE 963 HG23 -0.54 -0.01 -0.06 -0.04 0.93 0.28
2abiA1 ILE 963 HD13 -0.39 -0.03 -0.06 -0.04 0.88 0.35
2abiA1 ILE 964 H -0.32 0.64 0.09 -0.55 8.25 8.11
2abiA1 ILE 964 HA -0.06 0.02 0.47 -0.75 4.18 3.86
2abiA1 ILE 964 HB -0.89 0.09 0.05 -0.04 1.89 1.10
2abiA1 ILE 964 HG12 0.11 -0.03 0.00 -0.04 1.49 1.53
2abiA1 ILE 964 HG13 -0.33 0.01 0.11 -0.04 1.21 0.96
2abiA1 ILE 964 HG23 -0.66 -0.00 -0.09 -0.04 0.93 0.13
2abiA1 ILE 964 HD13 -0.11 -0.01 -0.10 -0.04 0.88 0.62
2abiA1 SER 965 H -0.23 0.25 -0.42 -0.55 8.46 7.51
2abiA1 SER 965 HA -0.10 0.04 0.35 -0.75 4.49 4.03
2abiA1 SER 965 HB2 -0.05 0.02 0.10 -0.04 3.95 3.97
2abiA1 SER 965 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.84
2abiA1 ASP 966 H -0.09 0.20 -0.49 -0.55 8.40 7.47
2abiA1 ASP 966 HA -0.04 0.12 0.70 -0.75 4.63 4.66
2abiA1 ASP 966 HB2 -0.02 0.09 0.09 -0.04 2.71 2.83
2abiA1 ASP 966 HB3 0.00 -0.04 -0.00 -0.04 2.70 2.61
2abiA1 GLN 967 H -0.09 0.30 -0.07 -0.55 8.47 8.07
2abiA1 GLN 967 HA -0.15 0.02 0.30 -0.75 4.36 3.77
2abiA1 GLN 967 HB2 0.03 0.16 0.28 -0.04 2.15 2.58
2abiA1 GLN 967 HB3 0.14 -0.10 0.17 -0.04 2.02 2.19
2abiA1 GLN 967 HG2 0.01 -0.05 -0.03 -0.04 2.40 2.29
2abiA1 GLN 967 HG3 0.06 0.10 -0.01 -0.04 2.39 2.50
2abiA1 GLN 967 HE21 0.16 -0.09 -0.02 -0.04 6.97 6.97
2abiA1 GLN 967 HE22 0.14 0.03 -0.02 -0.04 7.69 7.80
2abiA1 LEU 968 H -0.46 0.34 0.08 -0.55 8.37 7.79
2abiA1 LEU 968 HA -0.65 -0.06 0.35 -0.75 4.35 3.23
2abiA1 LEU 968 HB2 -1.36 -0.04 0.09 -0.04 1.64 0.29
2abiA1 LEU 968 HB3 -2.52 -0.00 0.16 -0.04 1.64 -0.77
2abiA1 LEU 968 HG -0.29 0.03 -0.15 -0.04 1.64 1.18
2abiA1 LEU 968 HD13 -0.14 -0.02 0.01 -0.04 0.93 0.74
2abiA1 LEU 968 HD23 -0.25 0.01 0.01 -0.04 0.89 0.62
2abiA1 PRO 969 HA -0.09 0.03 0.42 -0.51 4.44 4.29
2abiA1 PRO 969 HB2 -0.05 0.09 0.05 -0.04 2.28 2.32
2abiA1 PRO 969 HB3 -0.05 -0.02 0.08 -0.04 2.02 1.99
2abiA1 PRO 969 HG2 -0.06 0.24 0.07 -0.04 2.03 2.24
2abiA1 PRO 969 HG3 -0.08 -0.04 0.03 -0.04 2.03 1.90
2abiA1 PRO 969 HD2 -0.15 0.27 -0.84 -0.04 3.68 2.92
2abiA1 PRO 969 HD3 -0.22 0.06 -0.11 -0.04 3.65 3.33
2abiA1 LYS 970 H -0.08 0.52 -0.19 -0.55 8.42 8.11
2abiA1 LYS 970 HA -0.00 0.11 0.70 -0.75 4.32 4.37
2abiA1 LYS 970 HB2 -0.02 0.22 0.10 -0.04 1.87 2.12
2abiA1 LYS 970 HB3 0.06 -0.12 0.04 -0.04 1.79 1.73
2abiA1 LYS 970 HG2 0.03 -0.04 0.00 -0.04 1.46 1.41
2abiA1 LYS 970 HG3 -0.00 -0.01 -0.08 -0.04 1.46 1.34
2abiA1 LYS 970 HD2 0.11 -0.06 -0.02 -0.04 1.69 1.68
2abiA1 LYS 970 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63
2abiA1 LYS 970 HE2 0.00 0.06 0.06 -0.04 2.99 3.07
2abiA1 LYS 970 HE3 0.01 0.12 -0.04 -0.04 2.99 3.04
2abiA1 VAL 971 H -0.08 0.39 -0.01 -0.55 8.24 7.99
2abiA1 VAL 971 HA 0.05 -0.00 0.72 -0.75 4.13 4.14
2abiA1 VAL 971 HB 0.12 -0.04 0.02 -0.04 2.12 2.17
2abiA1 VAL 971 HG13 0.22 0.01 -0.09 -0.04 0.97 1.06
2abiA1 VAL 971 HG23 0.01 0.07 -0.09 -0.04 0.95 0.91
2abiA1 GLU 972 H -0.04 0.76 0.12 -0.55 8.60 8.89
2abiA1 GLU 972 HA 0.08 0.07 0.50 -0.75 4.29 4.19
2abiA1 GLU 972 HB2 -0.02 0.12 0.05 -0.04 2.09 2.20
2abiA1 GLU 972 HB3 0.03 -0.03 0.11 -0.04 1.99 2.06
2abiA1 GLU 972 HG2 0.15 -0.02 0.02 -0.04 2.34 2.45
2abiA1 GLU 972 HG3 -0.10 -0.00 0.11 -0.04 2.34 2.30
2abiA1 SER 973 H 0.01 0.02 -0.83 -0.55 8.46 7.11
2abiA1 SER 973 HA 0.02 0.13 0.61 -0.75 4.49 4.49
2abiA1 SER 973 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06
2abiA1 SER 973 HB3 0.02 -0.06 0.06 -0.04 3.93 3.91
2abiA1 GLY 974 H 0.05 0.32 -0.39 -0.55 8.43 7.86
2abiA1 GLY 974 HA2 0.05 0.07 0.27 -0.51 4.01 3.89
2abiA1 GLY 974 HA3 0.04 0.11 0.55 -0.51 4.01 4.19
2abiA1 ASN 975 H 0.05 0.35 -0.04 -0.55 8.53 8.35
2abiA1 ASN 975 HA 0.06 0.08 0.59 -0.75 4.76 4.73
2abiA1 ASN 975 HB2 0.07 0.29 0.20 -0.04 2.88 3.40
2abiA1 ASN 975 HB3 0.10 -0.16 0.08 -0.04 2.79 2.77
2abiA1 ASN 975 HD21 0.03 0.02 -0.01 -0.04 7.03 7.02
2abiA1 ASN 975 HD22 0.04 -0.11 0.07 -0.04 7.74 7.69
2abiA1 ALA 976 H 0.10 0.14 -0.07 -0.55 8.40 8.03
2abiA1 ALA 976 HA 0.35 0.07 0.46 -0.75 4.34 4.46
2abiA1 ALA 976 HB3 0.12 -0.00 0.02 -0.04 1.41 1.51
2abiA1 LYS 977 H 0.09 0.46 0.19 -0.55 8.42 8.61
2abiA1 LYS 977 HA 0.06 0.12 0.56 -0.75 4.32 4.31
2abiA1 LYS 977 HB2 0.03 -0.05 0.04 -0.04 1.87 1.85
2abiA1 LYS 977 HB3 0.02 0.09 0.05 -0.04 1.79 1.91
2abiA1 LYS 977 HG2 0.02 0.08 -0.41 -0.04 1.46 1.10
2abiA1 LYS 977 HG3 0.03 -0.02 -0.03 -0.04 1.46 1.40
2abiA1 LYS 977 HD2 0.01 0.02 0.01 -0.04 1.69 1.69
2abiA1 LYS 977 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55
2abiA1 LYS 977 HE2 0.02 0.02 -0.08 -0.04 2.99 2.91
2abiA1 LYS 977 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93
2abiA1 PRO 978 HA -0.09 0.14 0.61 -0.51 4.44 4.59
2abiA1 PRO 978 HB2 -0.25 -0.05 -0.00 -0.04 2.28 1.94
2abiA1 PRO 978 HB3 -0.84 0.00 0.06 -0.04 2.02 1.20
2abiA1 PRO 978 HG2 0.07 -0.04 0.08 -0.04 2.03 2.10
2abiA1 PRO 978 HG3 0.06 0.05 0.03 -0.04 2.03 2.13
2abiA1 PRO 978 HD2 0.07 0.00 0.24 -0.04 3.68 3.95
2abiA1 PRO 978 HD3 0.06 0.46 0.49 -0.04 3.65 4.63
2abiA1 LEU 979 H -0.15 0.62 0.36 -0.55 8.37 8.65
2abiA1 LEU 979 HA -0.07 0.06 0.83 -0.75 4.35 4.42
2abiA1 LEU 979 HB2 -0.04 0.23 0.30 -0.04 1.64 2.09
2abiA1 LEU 979 HB3 -0.19 -0.07 -0.02 -0.04 1.64 1.32
2abiA1 LEU 979 HG -0.04 -0.07 -0.01 -0.04 1.64 1.48
2abiA1 LEU 979 HD13 0.01 0.04 -0.22 -0.04 0.93 0.72
2abiA1 LEU 979 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87
2abiA1 TYR 980 H 0.05 0.19 0.15 -0.55 8.29 8.13
2abiA1 TYR 980 HA -0.06 0.13 0.91 -0.75 4.56 4.79
2abiA1 TYR 980 HB2 -0.07 0.02 0.05 -0.04 3.06 3.02
2abiA1 TYR 980 HB3 -0.02 0.03 -0.02 -0.04 2.98 2.93
2abiA1 TYR 980 HD2 -0.06 0.01 -0.08 -0.04 7.15 6.98
2abiA1 TYR 980 HE2 -0.08 0.02 -0.06 -0.04 6.85 6.69
2abiA1 PHE 981 H 0.13 0.10 0.14 -0.55 8.34 8.16
2abiA1 PHE 981 HA -0.09 0.17 0.66 -0.75 4.62 4.60
2abiA1 PHE 981 HB2 -0.48 0.03 0.07 -0.04 3.15 2.72
2abiA1 PHE 981 HB3 -0.62 -0.02 -0.03 -0.04 3.06 2.35
2abiA1 PHE 981 HD2 -0.08 -0.00 -0.00 -0.04 7.28 7.15
2abiA1 PHE 981 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.25
2abiA1 PHE 981 HZ -0.04 0.01 -0.08 -0.04 7.32 7.17
2abiA1 HIS 982 H 0.10 0.03 -0.08 -0.55 8.41 7.92
2abiA1 HIS 982 HA 0.16 0.28 0.67 -0.75 4.63 4.99
2abiA1 HIS 982 HB2 0.15 -0.01 0.02 -0.04 3.26 3.39
2abiA1 HIS 982 HB3 0.19 0.03 0.02 -0.04 3.20 3.40
2abiA1 HIS 982 HD2 -0.15 -0.03 -0.11 -0.04 6.97 6.64
2abiA1 HIS 982 HE1 0.27 0.01 -0.10 -0.04 7.75 7.88