============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 22 0.840 -19.801 -0.247 18.136 -99.200 -91.000 TRP 24 1.040 -20.081 -6.137 8.776 -99.200 -91.000 TRP6 24 1.020 -18.481 -7.702 9.545 -99.200 -91.000 HIS 34 0.900 -18.746 -7.508 20.244 -99.200 -91.000 PHE 39 1.000 -13.501 -8.831 17.077 -99.200 -91.000 PHE 47 1.000 -10.265 -0.713 12.819 -99.200 -91.000 TYR 50 0.840 -9.106 1.499 4.518 -99.200 -91.000 PHE 74 1.000 -10.130 2.948 10.249 -99.200 -91.000 PHE 81 1.000 -15.099 -3.435 19.282 -99.200 -91.000 HIS 83 0.900 -12.384 3.006 28.974 -99.200 -91.000 HIS 85 0.900 -12.170 -4.484 28.292 -99.200 -91.000 TYR 94 0.840 2.677 -9.545 21.920 -99.200 -91.000 HIS 99 0.900 0.450 -3.682 9.236 -99.200 -91.000 TYR 101 0.840 8.090 -11.016 11.195 -99.200 -91.000 PHE 105 1.000 9.700 -5.475 13.011 -99.200 -91.000 PHE 113 1.000 0.981 2.842 12.351 -99.200 -91.000 PHE 114 1.000 5.111 0.307 20.425 -99.200 -91.000 HIS 116 0.900 0.463 8.567 14.471 -99.200 -91.000 PHE 117 1.000 -1.816 1.888 17.736 -99.200 -91.000 TYR 118 0.840 1.638 7.923 26.163 -99.200 -91.000 PHE 128 1.000 2.167 2.127 24.109 -99.200 -91.000 TRP 131 1.040 4.458 -5.605 22.878 -99.200 -91.000 TRP6 131 1.020 6.414 -4.366 22.389 -99.200 -91.000 PHE 139 1.000 0.893 -12.770 18.812 -99.200 -91.000 PHE 147 1.000 17.871 -1.461 16.830 -99.200 -91.000 TRP 152 1.040 7.679 6.842 22.925 -99.200 -91.000 TRP6 152 1.020 5.936 5.374 23.562 -99.200 -91.000 TRP 155 1.040 9.624 10.546 27.206 -99.200 -91.000 TRP6 155 1.020 7.361 10.197 26.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d3mB1 LEU 730 HA 0.06 -0.00 0.19 -0.75 4.35 3.84 3d3mB1 LEU 730 HB2 0.04 0.03 0.05 -0.04 1.64 1.71 3d3mB1 LEU 730 HB3 0.04 0.01 -0.03 -0.04 1.64 1.62 3d3mB1 LEU 730 HG 0.06 0.04 -0.10 -0.04 1.64 1.59 3d3mB1 LEU 730 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.88 3d3mB1 LEU 730 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.83 3d3mB1 LEU 731 H 0.02 0.22 0.11 -0.55 8.37 8.18 3d3mB1 LEU 731 HA 0.02 0.12 0.66 -0.75 4.35 4.39 3d3mB1 LEU 731 HB2 0.02 0.01 0.16 -0.04 1.64 1.79 3d3mB1 LEU 731 HB3 0.02 0.04 0.00 -0.04 1.64 1.66 3d3mB1 LEU 731 HG 0.02 0.03 0.03 -0.04 1.64 1.67 3d3mB1 LEU 731 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 3d3mB1 LEU 731 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 3d3mB1 LYS 732 H 0.02 0.19 -0.09 -0.55 8.42 7.99 3d3mB1 LYS 732 HA 0.02 0.09 0.41 -0.75 4.32 4.09 3d3mB1 LYS 732 HB2 0.02 0.03 0.09 -0.04 1.87 1.97 3d3mB1 LYS 732 HB3 0.03 0.05 0.12 -0.04 1.79 1.95 3d3mB1 LYS 732 HG2 0.05 0.01 -0.26 -0.04 1.46 1.23 3d3mB1 LYS 732 HG3 0.03 0.01 -0.03 -0.04 1.46 1.44 3d3mB1 LYS 732 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 3d3mB1 LYS 732 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 3d3mB1 LYS 732 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 3d3mB1 LYS 732 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 3d3mB1 LEU 733 H 0.05 0.14 -0.24 -0.55 8.37 7.77 3d3mB1 LEU 733 HA 0.11 0.05 0.26 -0.75 4.35 4.01 3d3mB1 LEU 733 HB2 0.09 -0.02 0.09 -0.04 1.64 1.76 3d3mB1 LEU 733 HB3 0.10 0.09 -0.07 -0.04 1.64 1.72 3d3mB1 LEU 733 HG 0.12 0.00 0.01 -0.04 1.64 1.74 3d3mB1 LEU 733 HD13 0.26 0.00 -0.04 -0.04 0.93 1.12 3d3mB1 LEU 733 HD23 0.31 0.00 -0.02 -0.04 0.89 1.14 3d3mB1 GLU 734 H 0.01 0.35 -0.48 -0.55 8.60 7.94 3d3mB1 GLU 734 HA -0.07 0.06 0.28 -0.75 4.29 3.80 3d3mB1 GLU 734 HB2 -0.02 0.09 0.14 -0.04 2.09 2.26 3d3mB1 GLU 734 HB3 -0.02 0.08 0.06 -0.04 1.99 2.07 3d3mB1 GLU 734 HG2 -0.07 -0.01 -0.05 -0.04 2.34 2.17 3d3mB1 GLU 734 HG3 -0.08 0.02 0.07 -0.04 2.34 2.31 3d3mB1 LYS 735 H -0.01 0.41 -0.17 -0.55 8.42 8.09 3d3mB1 LYS 735 HA -0.04 0.07 0.55 -0.75 4.32 4.15 3d3mB1 LYS 735 HB2 -0.00 0.09 0.11 -0.04 1.87 2.02 3d3mB1 LYS 735 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.76 3d3mB1 LYS 735 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 3d3mB1 LYS 735 HG3 -0.00 0.27 0.16 -0.04 1.46 1.84 3d3mB1 LYS 735 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 3d3mB1 LYS 735 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 3d3mB1 LYS 735 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 3d3mB1 LYS 735 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3d3mB1 GLU 736 H -0.01 0.35 -0.16 -0.55 8.60 8.24 3d3mB1 GLU 736 HA -0.05 0.04 0.43 -0.75 4.29 3.96 3d3mB1 GLU 736 HB2 0.11 0.04 0.07 -0.04 2.09 2.27 3d3mB1 GLU 736 HB3 0.12 -0.00 -0.00 -0.04 1.99 2.07 3d3mB1 GLU 736 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.30 3d3mB1 GLU 736 HG3 0.04 0.15 0.03 -0.04 2.34 2.52 3d3mB1 LEU 737 H -0.10 0.67 -0.08 -0.55 8.37 8.31 3d3mB1 LEU 737 HA -0.60 0.02 0.43 -0.75 4.35 3.45 3d3mB1 LEU 737 HB2 -0.13 0.24 0.14 -0.04 1.64 1.86 3d3mB1 LEU 737 HB3 -0.26 0.07 -0.01 -0.04 1.64 1.40 3d3mB1 LEU 737 HG -0.41 -0.00 -0.05 -0.04 1.64 1.14 3d3mB1 LEU 737 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.80 3d3mB1 LEU 737 HD23 -0.22 0.01 -0.15 -0.04 0.89 0.49 3d3mB1 LEU 738 H -0.17 0.38 -0.33 -0.55 8.37 7.71 3d3mB1 LEU 738 HA -0.18 0.04 0.39 -0.75 4.35 3.85 3d3mB1 LEU 738 HB2 -0.10 0.07 0.17 -0.04 1.64 1.74 3d3mB1 LEU 738 HB3 -0.08 0.09 0.20 -0.04 1.64 1.81 3d3mB1 LEU 738 HG -0.02 -0.00 -0.20 -0.04 1.64 1.38 3d3mB1 LEU 738 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 3d3mB1 LEU 738 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 3d3mB1 LYS 739 H -0.11 0.67 -0.01 -0.55 8.42 8.41 3d3mB1 LYS 739 HA -0.07 0.01 0.47 -0.75 4.32 3.97 3d3mB1 LYS 739 HB2 -0.06 0.04 0.13 -0.04 1.87 1.93 3d3mB1 LYS 739 HB3 -0.12 0.09 0.17 -0.04 1.79 1.89 3d3mB1 LYS 739 HG2 -0.06 -0.00 -0.14 -0.04 1.46 1.21 3d3mB1 LYS 739 HG3 -0.06 -0.03 -0.06 -0.04 1.46 1.28 3d3mB1 LYS 739 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.62 3d3mB1 LYS 739 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 3d3mB1 LYS 739 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 3d3mB1 LYS 739 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3d3mB1 GLN 740 H -0.34 0.63 -0.17 -0.55 8.47 8.04 3d3mB1 GLN 740 HA -0.29 -0.03 0.39 -0.75 4.36 3.68 3d3mB1 GLN 740 HB2 -0.80 0.15 0.12 -0.04 2.15 1.57 3d3mB1 GLN 740 HB3 -0.76 -0.05 -0.09 -0.04 2.02 1.08 3d3mB1 GLN 740 HG2 -0.74 0.27 0.08 -0.04 2.40 1.97 3d3mB1 GLN 740 HG3 -2.47 -0.06 -0.03 -0.04 2.39 -0.21 3d3mB1 GLN 740 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 3d3mB1 GLN 740 HE22 -0.09 0.02 -0.03 -0.04 7.69 7.55 3d3mB1 ILE 741 H -0.33 0.61 -0.17 -0.55 8.25 7.81 3d3mB1 ILE 741 HA -0.26 0.08 0.28 -0.75 4.18 3.52 3d3mB1 ILE 741 HB -0.29 0.09 0.10 -0.04 1.89 1.75 3d3mB1 ILE 741 HG12 -0.30 -0.06 -0.03 -0.04 1.49 1.06 3d3mB1 ILE 741 HG13 -0.40 0.08 0.03 -0.04 1.21 0.88 3d3mB1 ILE 741 HG23 -0.52 -0.02 -0.15 -0.04 0.93 0.20 3d3mB1 ILE 741 HD13 -0.59 -0.04 -0.21 -0.04 0.88 -0.00 3d3mB1 LYS 742 H -0.15 0.65 -0.18 -0.55 8.42 8.19 3d3mB1 LYS 742 HA -0.04 0.02 0.41 -0.75 4.32 3.96 3d3mB1 LYS 742 HB2 -0.01 0.08 0.11 -0.04 1.87 2.00 3d3mB1 LYS 742 HB3 0.08 -0.07 -0.01 -0.04 1.79 1.75 3d3mB1 LYS 742 HG2 0.37 -0.03 -0.02 -0.04 1.46 1.75 3d3mB1 LYS 742 HG3 0.10 0.08 -0.01 -0.04 1.46 1.59 3d3mB1 LYS 742 HD2 0.03 -0.04 -0.20 -0.04 1.69 1.44 3d3mB1 LYS 742 HD3 0.06 -0.04 -0.06 -0.04 1.68 1.60 3d3mB1 LYS 742 HE2 0.09 0.01 -0.05 -0.04 2.99 3.00 3d3mB1 LYS 742 HE3 0.15 -0.00 -0.10 -0.04 2.99 3.00 3d3mB1 LEU 743 H -0.10 0.41 -0.26 -0.55 8.37 7.88 3d3mB1 LEU 743 HA -0.02 -0.01 0.58 -0.75 4.35 4.15 3d3mB1 LEU 743 HB2 -0.09 0.18 0.17 -0.04 1.64 1.86 3d3mB1 LEU 743 HB3 -0.07 0.02 -0.02 -0.04 1.64 1.53 3d3mB1 LEU 743 HG -0.03 -0.04 -0.00 -0.04 1.64 1.53 3d3mB1 LEU 743 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.79 3d3mB1 LEU 743 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.87 3d3mB1 ASP 744 H -0.11 0.67 -0.16 -0.55 8.40 8.25 3d3mB1 ASP 744 HA -0.02 0.14 0.55 -0.75 4.63 4.54 3d3mB1 ASP 744 HB2 -0.01 0.04 -0.10 -0.04 2.71 2.60 3d3mB1 ASP 744 HB3 -0.03 -0.00 0.14 -0.04 2.70 2.76 3d3mB1 PRO 745 HA -0.03 0.12 0.35 -0.51 4.44 4.37 3d3mB1 PRO 745 HB2 0.06 -0.06 0.09 -0.04 2.28 2.33 3d3mB1 PRO 745 HB3 -0.54 0.11 0.05 -0.04 2.02 1.60 3d3mB1 PRO 745 HG2 0.04 -0.07 -0.02 -0.04 2.03 1.94 3d3mB1 PRO 745 HG3 0.14 0.04 0.01 -0.04 2.03 2.18 3d3mB1 PRO 745 HD2 0.00 0.07 0.04 -0.04 3.68 3.75 3d3mB1 PRO 745 HD3 -0.08 0.38 -0.15 -0.04 3.65 3.75 3d3mB1 SER 746 H 0.03 0.07 -0.61 -0.55 8.46 7.41 3d3mB1 SER 746 HA 0.04 0.15 0.49 -0.75 4.49 4.42 3d3mB1 SER 746 HB2 0.03 0.08 0.07 -0.04 3.95 4.09 3d3mB1 SER 746 HB3 0.05 0.02 0.07 -0.04 3.93 4.03 3d3mB1 PRO 747 HA 0.27 0.11 0.41 -0.51 4.44 4.73 3d3mB1 PRO 747 HB2 0.09 -0.05 0.06 -0.04 2.28 2.33 3d3mB1 PRO 747 HB3 0.17 0.05 0.20 -0.04 2.02 2.40 3d3mB1 PRO 747 HG2 0.02 -0.04 0.20 -0.04 2.03 2.17 3d3mB1 PRO 747 HG3 0.00 0.48 0.20 -0.04 2.03 2.67 3d3mB1 PRO 747 HD2 0.03 -0.01 0.27 -0.04 3.68 3.92 3d3mB1 PRO 747 HD3 0.00 0.28 0.28 -0.04 3.65 4.16 3d3mB1 GLN 748 H 0.08 0.17 -0.07 -0.55 8.47 8.10 3d3mB1 GLN 748 HA 0.12 0.07 0.43 -0.75 4.36 4.22 3d3mB1 GLN 748 HB2 0.08 0.01 -0.04 -0.04 2.15 2.16 3d3mB1 GLN 748 HB3 0.08 0.03 0.04 -0.04 2.02 2.12 3d3mB1 GLN 748 HG2 0.04 0.03 0.03 -0.04 2.40 2.46 3d3mB1 GLN 748 HG3 0.03 0.04 0.05 -0.04 2.39 2.47 3d3mB1 GLN 748 HE21 0.01 0.06 0.08 -0.04 6.97 7.09 3d3mB1 GLN 748 HE22 0.01 0.02 0.05 -0.04 7.69 7.73 3d3mB1 THR 749 H 0.11 0.11 -0.44 -0.55 8.28 7.51 3d3mB1 THR 749 HA 0.13 0.02 0.25 -0.75 4.39 4.03 3d3mB1 THR 749 HB 0.07 0.21 0.08 -0.04 4.32 4.64 3d3mB1 THR 749 HG23 0.06 0.01 -0.19 -0.04 1.22 1.06 3d3mB1 ILE 750 H 0.14 0.61 -0.01 -0.55 8.25 8.44 3d3mB1 ILE 750 HA 0.09 0.06 0.53 -0.75 4.18 4.11 3d3mB1 ILE 750 HB 0.24 0.03 0.06 -0.04 1.89 2.17 3d3mB1 ILE 750 HG12 -0.07 -0.01 -0.03 -0.04 1.49 1.34 3d3mB1 ILE 750 HG13 0.09 0.18 -0.01 -0.04 1.21 1.43 3d3mB1 ILE 750 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3d3mB1 ILE 750 HD13 0.22 -0.02 -0.12 -0.04 0.88 0.92 3d3mB1 TYR 751 H 0.32 0.67 -0.15 -0.55 8.29 8.58 3d3mB1 TYR 751 HA 0.27 0.02 0.45 -0.75 4.56 4.55 3d3mB1 TYR 751 HB2 0.17 -0.00 0.12 -0.04 3.06 3.30 3d3mB1 TYR 751 HB3 0.12 0.06 0.17 -0.04 2.98 3.28 3d3mB1 TYR 751 HD2 0.12 0.01 -0.05 -0.04 7.15 7.19 3d3mB1 TYR 751 HE2 -0.26 0.01 -0.04 -0.04 6.85 6.52 3d3mB1 LYS 752 H 0.26 0.64 -0.01 -0.55 8.42 8.76 3d3mB1 LYS 752 HA 0.02 -0.02 0.39 -0.75 4.32 3.96 3d3mB1 LYS 752 HB2 0.15 0.06 0.14 -0.04 1.87 2.18 3d3mB1 LYS 752 HB3 0.14 0.08 0.07 -0.04 1.79 2.04 3d3mB1 LYS 752 HG2 0.06 -0.00 -0.10 -0.04 1.46 1.38 3d3mB1 LYS 752 HG3 0.05 -0.04 0.05 -0.04 1.46 1.48 3d3mB1 LYS 752 HD2 0.09 -0.01 -0.00 -0.04 1.69 1.72 3d3mB1 LYS 752 HD3 0.08 -0.00 -0.03 -0.04 1.68 1.69 3d3mB1 LYS 752 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.97 3d3mB1 LYS 752 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.95 3d3mB1 TRP 753 H 0.29 0.58 -0.36 -0.55 7.97 7.93 3d3mB1 TRP 753 HA -0.01 -0.03 0.32 -0.75 4.62 4.15 3d3mB1 TRP 753 HB2 0.00 0.12 0.13 -0.04 3.23 3.45 3d3mB1 TRP 753 HB3 -0.01 0.07 0.14 -0.04 3.23 3.39 3d3mB1 TRP 753 HD1 -0.01 -0.01 -0.03 -0.04 7.22 7.14 3d3mB1 TRP 753 HE1 -0.01 -0.03 -0.05 -0.04 10.20 10.07 3d3mB1 TRP 753 HE3 -0.03 0.07 -0.26 -0.04 7.59 7.33 3d3mB1 TRP 753 HZ2 -0.02 -0.03 -0.09 -0.04 7.44 7.26 3d3mB1 TRP 753 HZ3 -0.01 -0.03 -0.11 -0.04 7.13 6.94 3d3mB1 TRP 753 HH2 -0.02 -0.07 -0.13 -0.04 7.19 6.94 3d3mB1 ILE 754 H 0.30 0.61 -0.08 -0.55 8.25 8.53 3d3mB1 ILE 754 HA 0.05 -0.04 0.52 -0.75 4.18 3.95 3d3mB1 ILE 754 HB 0.08 0.12 0.15 -0.04 1.89 2.19 3d3mB1 ILE 754 HG12 0.29 -0.09 0.00 -0.04 1.49 1.65 3d3mB1 ILE 754 HG13 0.40 0.03 0.07 -0.04 1.21 1.67 3d3mB1 ILE 754 HG23 -0.18 -0.02 -0.13 -0.04 0.93 0.56 3d3mB1 ILE 754 HD13 0.08 -0.00 -0.05 -0.04 0.88 0.86 3d3mB1 LYS 755 H -0.23 0.66 -0.08 -0.55 8.42 8.23 3d3mB1 LYS 755 HA -0.03 -0.00 0.42 -0.75 4.32 3.95 3d3mB1 LYS 755 HB2 -0.20 0.05 0.13 -0.04 1.87 1.81 3d3mB1 LYS 755 HB3 -0.08 -0.06 -0.02 -0.04 1.79 1.59 3d3mB1 LYS 755 HG2 -0.56 -0.02 0.01 -0.04 1.46 0.86 3d3mB1 LYS 755 HG3 -0.92 -0.03 -0.05 -0.04 1.46 0.42 3d3mB1 LYS 755 HD2 0.13 -0.03 -0.01 -0.04 1.69 1.74 3d3mB1 LYS 755 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 3d3mB1 LYS 755 HE2 0.08 -0.00 0.05 -0.04 2.99 3.07 3d3mB1 LYS 755 HE3 0.12 0.02 0.00 -0.04 2.99 3.09 3d3mB1 ASP 756 H -0.13 0.69 -0.11 -0.55 8.40 8.30 3d3mB1 ASP 756 HA -0.11 0.07 0.77 -0.75 4.63 4.61 3d3mB1 ASP 756 HB2 -0.18 0.04 0.04 -0.04 2.71 2.57 3d3mB1 ASP 756 HB3 -0.12 -0.09 0.11 -0.04 2.70 2.56 3d3mB1 ASN 757 H -0.36 0.36 -0.18 -0.55 8.53 7.80 3d3mB1 ASN 757 HA -0.33 0.30 1.33 -0.75 4.76 5.31 3d3mB1 ASN 757 HB2 -1.54 0.08 -0.01 -0.04 2.88 1.37 3d3mB1 ASN 757 HB3 -0.77 -0.13 0.06 -0.04 2.79 1.90 3d3mB1 ASN 757 HD21 -0.67 -0.09 -0.08 -0.04 7.03 6.15 3d3mB1 ASN 757 HD22 -1.36 0.47 0.06 -0.04 7.74 6.87 3d3mB1 ILE 758 H -0.18 0.56 0.10 -0.55 8.25 8.19 3d3mB1 ILE 758 HA -0.15 0.08 0.99 -0.75 4.18 4.35 3d3mB1 ILE 758 HB -0.13 0.14 0.11 -0.04 1.89 1.97 3d3mB1 ILE 758 HG12 -0.02 -0.07 -0.03 -0.04 1.49 1.33 3d3mB1 ILE 758 HG13 -0.22 0.03 -0.42 -0.04 1.21 0.56 3d3mB1 ILE 758 HG23 -0.39 -0.01 -0.16 -0.04 0.93 0.33 3d3mB1 ILE 758 HD13 0.32 -0.01 -0.05 -0.04 0.88 1.09 3d3mB1 SER 759 H -0.11 0.10 0.12 -0.55 8.46 8.02 3d3mB1 SER 759 HA -0.13 0.17 0.45 -0.75 4.49 4.22 3d3mB1 SER 759 HB2 -0.09 0.10 0.16 -0.04 3.95 4.08 3d3mB1 SER 759 HB3 -0.10 -0.08 0.18 -0.04 3.93 3.89 3d3mB1 PRO 760 HA -1.25 0.13 0.51 -0.51 4.44 3.31 3d3mB1 PRO 760 HB2 -0.21 -0.02 0.02 -0.04 2.28 2.02 3d3mB1 PRO 760 HB3 -0.36 0.06 0.14 -0.04 2.02 1.82 3d3mB1 PRO 760 HG2 -0.14 0.00 0.10 -0.04 2.03 1.95 3d3mB1 PRO 760 HG3 -0.20 0.17 0.12 -0.04 2.03 2.08 3d3mB1 PRO 760 HD2 -0.14 0.00 0.22 -0.04 3.68 3.73 3d3mB1 PRO 760 HD3 -0.15 0.33 0.19 -0.04 3.65 3.97 3d3mB1 LYS 761 H -0.16 0.05 -0.43 -0.55 8.42 7.33 3d3mB1 LYS 761 HA -0.08 0.11 0.49 -0.75 4.32 4.09 3d3mB1 LYS 761 HB2 -0.07 -0.04 0.06 -0.04 1.87 1.77 3d3mB1 LYS 761 HB3 -0.04 0.00 -0.00 -0.04 1.79 1.70 3d3mB1 LYS 761 HG2 -0.07 -0.01 0.01 -0.04 1.46 1.34 3d3mB1 LYS 761 HG3 -0.05 0.01 0.02 -0.04 1.46 1.40 3d3mB1 LYS 761 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 3d3mB1 LYS 761 HD3 -0.05 0.04 -0.01 -0.04 1.68 1.62 3d3mB1 LYS 761 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.92 3d3mB1 LYS 761 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.92 3d3mB1 LEU 762 H -0.14 0.33 -0.16 -0.55 8.37 7.85 3d3mB1 LEU 762 HA -0.03 -0.02 0.39 -0.75 4.35 3.93 3d3mB1 LEU 762 HB2 -0.27 0.22 0.02 -0.04 1.64 1.57 3d3mB1 LEU 762 HB3 -0.19 -0.08 0.08 -0.04 1.64 1.41 3d3mB1 LEU 762 HG -0.08 -0.10 0.05 -0.04 1.64 1.47 3d3mB1 LEU 762 HD13 -0.08 0.01 0.07 -0.04 0.93 0.88 3d3mB1 LEU 762 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 3d3mB1 HIS 763 H -0.07 0.29 -0.41 -0.55 8.41 7.67 3d3mB1 HIS 763 HA -0.12 0.03 0.29 -0.75 4.63 4.08 3d3mB1 HIS 763 HB2 0.06 0.09 0.02 -0.04 3.26 3.39 3d3mB1 HIS 763 HB3 0.35 0.02 0.05 -0.04 3.20 3.58 3d3mB1 HIS 763 HD2 -0.39 -0.14 -0.21 -0.04 6.97 6.19 3d3mB1 HIS 763 HE1 -0.06 0.01 -0.03 -0.04 7.75 7.63 3d3mB1 VAL 764 H 0.06 0.26 -0.40 -0.55 8.24 7.62 3d3mB1 VAL 764 HA 0.02 0.29 0.92 -0.75 4.13 4.60 3d3mB1 VAL 764 HB -0.01 -0.08 0.18 -0.04 2.12 2.17 3d3mB1 VAL 764 HG13 -0.08 0.02 -0.06 -0.04 0.97 0.81 3d3mB1 VAL 764 HG23 0.02 0.00 -0.02 -0.04 0.95 0.92 3d3mB1 ASP 765 H 0.10 0.42 -0.18 -0.55 8.40 8.19 3d3mB1 ASP 765 HA 0.07 0.09 0.69 -0.75 4.63 4.73 3d3mB1 ASP 765 HB2 0.05 0.09 0.12 -0.04 2.71 2.93 3d3mB1 ASP 765 HB3 0.13 0.17 0.24 -0.04 2.70 3.20 3d3mB1 LYS 766 H 0.08 0.19 0.18 -0.55 8.42 8.32 3d3mB1 LYS 766 HA 0.08 0.13 0.43 -0.75 4.32 4.20 3d3mB1 LYS 766 HB2 0.09 -0.03 0.08 -0.04 1.87 1.97 3d3mB1 LYS 766 HB3 0.11 0.03 -0.03 -0.04 1.79 1.86 3d3mB1 LYS 766 HG2 0.09 0.04 0.00 -0.04 1.46 1.56 3d3mB1 LYS 766 HG3 0.08 0.03 0.09 -0.04 1.46 1.62 3d3mB1 LYS 766 HD2 0.09 0.00 0.01 -0.04 1.69 1.75 3d3mB1 LYS 766 HD3 0.12 -0.00 -0.01 -0.04 1.68 1.75 3d3mB1 LYS 766 HE2 0.10 0.03 -0.05 -0.04 2.99 3.03 3d3mB1 LYS 766 HE3 0.08 0.02 -0.01 -0.04 2.99 3.04 3d3mB1 GLY 767 H 0.09 0.11 -0.06 -0.55 8.43 8.02 3d3mB1 GLY 767 HA2 0.09 0.12 0.63 -0.51 4.01 4.33 3d3mB1 GLY 767 HA3 0.08 0.07 0.29 -0.51 4.01 3.94 3d3mB1 PHE 768 H 0.20 0.14 -0.27 -0.55 8.34 7.85 3d3mB1 PHE 768 HA -0.03 0.05 0.38 -0.75 4.62 4.26 3d3mB1 PHE 768 HB2 -0.00 -0.10 0.06 -0.04 3.15 3.07 3d3mB1 PHE 768 HB3 -0.01 0.25 0.14 -0.04 3.06 3.40 3d3mB1 PHE 768 HD2 -0.06 0.04 -0.11 -0.04 7.28 7.10 3d3mB1 PHE 768 HE2 -0.40 0.04 -0.07 -0.04 7.38 6.91 3d3mB1 PHE 768 HZ -0.38 0.03 -0.07 -0.04 7.32 6.87 3d3mB1 VAL 769 H 0.08 0.44 -0.12 -0.55 8.24 8.09 3d3mB1 VAL 769 HA -0.35 0.09 0.43 -0.75 4.13 3.55 3d3mB1 VAL 769 HB 0.02 -0.04 0.08 -0.04 2.12 2.14 3d3mB1 VAL 769 HG13 -0.05 0.01 -0.24 -0.04 0.97 0.65 3d3mB1 VAL 769 HG23 0.07 0.03 -0.07 -0.04 0.95 0.94 3d3mB1 ASN 770 H -0.04 0.46 -0.31 -0.55 8.53 8.09 3d3mB1 ASN 770 HA -0.08 0.05 0.46 -0.75 4.76 4.43 3d3mB1 ASN 770 HB2 0.02 0.09 0.16 -0.04 2.88 3.11 3d3mB1 ASN 770 HB3 0.02 0.08 0.15 -0.04 2.79 2.99 3d3mB1 ASN 770 HD21 -0.28 -0.03 -0.13 -0.04 7.03 6.54 3d3mB1 ASN 770 HD22 -0.15 0.10 0.05 -0.04 7.74 7.70 3d3mB1 ILE 771 H -0.12 0.53 -0.11 -0.55 8.25 8.01 3d3mB1 ILE 771 HA -0.11 0.04 0.45 -0.75 4.18 3.81 3d3mB1 ILE 771 HB -0.10 -0.06 0.02 -0.04 1.89 1.71 3d3mB1 ILE 771 HG12 -0.04 0.02 0.06 -0.04 1.49 1.49 3d3mB1 ILE 771 HG13 -0.37 0.21 0.03 -0.04 1.21 1.03 3d3mB1 ILE 771 HG23 -0.01 0.05 -0.02 -0.04 0.93 0.91 3d3mB1 ILE 771 HD13 0.05 -0.00 -0.16 -0.04 0.88 0.73 3d3mB1 LEU 772 H -0.55 0.59 -0.24 -0.55 8.37 7.62 3d3mB1 LEU 772 HA -0.56 0.03 0.44 -0.75 4.35 3.50 3d3mB1 LEU 772 HB2 -1.24 0.01 0.07 -0.04 1.64 0.44 3d3mB1 LEU 772 HB3 -0.65 0.09 0.16 -0.04 1.64 1.20 3d3mB1 LEU 772 HG -0.38 -0.02 -0.20 -0.04 1.64 1.00 3d3mB1 LEU 772 HD13 -0.65 -0.02 -0.02 -0.04 0.93 0.21 3d3mB1 LEU 772 HD23 -0.54 0.00 -0.06 -0.04 0.89 0.25 3d3mB1 MET 773 H -0.23 0.59 -0.11 -0.55 8.47 8.18 3d3mB1 MET 773 HA 0.07 0.02 0.29 -0.75 4.52 4.15 3d3mB1 MET 773 HB2 -0.07 0.03 0.11 -0.04 2.15 2.18 3d3mB1 MET 773 HB3 -0.08 0.06 0.17 -0.04 2.03 2.14 3d3mB1 MET 773 HG2 -0.01 0.04 0.00 -0.04 2.63 2.62 3d3mB1 MET 773 HG3 0.01 -0.04 -0.23 -0.04 2.56 2.27 3d3mB1 MET 773 HE3 -0.31 0.00 -0.06 -0.04 2.10 1.69 3d3mB1 THR 774 H -0.12 0.67 -0.07 -0.55 8.28 8.21 3d3mB1 THR 774 HA -0.10 0.00 0.39 -0.75 4.39 3.92 3d3mB1 THR 774 HB -0.09 0.05 0.08 -0.04 4.32 4.32 3d3mB1 THR 774 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.04 3d3mB1 SER 775 H -0.22 0.55 -0.31 -0.55 8.46 7.93 3d3mB1 SER 775 HA -0.14 0.00 0.58 -0.75 4.49 4.18 3d3mB1 SER 775 HB2 -0.47 0.14 0.14 -0.04 3.95 3.72 3d3mB1 SER 775 HB3 -0.34 -0.06 -0.14 -0.04 3.93 3.35 3d3mB1 PHE 776 H -0.28 0.57 -0.08 -0.55 8.34 7.99 3d3mB1 PHE 776 HA -0.33 0.03 0.42 -0.75 4.62 3.98 3d3mB1 PHE 776 HB2 -0.17 0.12 0.15 -0.04 3.15 3.20 3d3mB1 PHE 776 HB3 -0.16 -0.05 -0.05 -0.04 3.06 2.76 3d3mB1 PHE 776 HD2 -0.87 -0.02 -0.05 -0.04 7.28 6.30 3d3mB1 PHE 776 HE2 -0.43 -0.01 -0.08 -0.04 7.38 6.82 3d3mB1 PHE 776 HZ -0.10 -0.04 -0.06 -0.04 7.32 7.08 3d3mB1 LEU 777 H -0.05 0.59 -0.17 -0.55 8.37 8.19 3d3mB1 LEU 777 HA -0.06 0.00 0.43 -0.75 4.35 3.97 3d3mB1 LEU 777 HB2 -0.51 0.09 0.10 -0.04 1.64 1.28 3d3mB1 LEU 777 HB3 -1.20 -0.05 -0.02 -0.04 1.64 0.33 3d3mB1 LEU 777 HG -0.02 0.12 -0.00 -0.04 1.64 1.69 3d3mB1 LEU 777 HD13 -0.09 -0.02 -0.17 -0.04 0.93 0.61 3d3mB1 LEU 777 HD23 -0.23 -0.02 -0.06 -0.04 0.89 0.55 3d3mB1 GLN 778 H -0.13 0.60 -0.12 -0.55 8.47 8.28 3d3mB1 GLN 778 HA 0.07 0.01 0.47 -0.75 4.36 4.15 3d3mB1 GLN 778 HB2 -0.02 0.10 0.18 -0.04 2.15 2.37 3d3mB1 GLN 778 HB3 0.03 -0.04 0.02 -0.04 2.02 1.99 3d3mB1 GLN 778 HG2 0.11 -0.03 0.02 -0.04 2.40 2.45 3d3mB1 GLN 778 HG3 0.01 0.07 0.06 -0.04 2.39 2.48 3d3mB1 GLN 778 HE21 0.03 -0.06 -0.05 -0.04 6.97 6.85 3d3mB1 GLN 778 HE22 0.08 0.00 -0.03 -0.04 7.69 7.70 3d3mB1 TYR 779 H 0.12 0.59 -0.19 -0.55 8.29 8.26 3d3mB1 TYR 779 HA 0.03 0.01 0.34 -0.75 4.56 4.19 3d3mB1 TYR 779 HB2 -0.00 0.01 0.05 -0.04 3.06 3.08 3d3mB1 TYR 779 HB3 0.11 0.13 0.12 -0.04 2.98 3.30 3d3mB1 TYR 779 HD2 0.27 -0.01 -0.09 -0.04 7.15 7.28 3d3mB1 TYR 779 HE2 0.10 -0.00 -0.04 -0.04 6.85 6.86 3d3mB1 ILE 780 H 0.18 0.54 -0.18 -0.55 8.25 8.25 3d3mB1 ILE 780 HA -0.08 -0.00 0.30 -0.75 4.18 3.64 3d3mB1 ILE 780 HB 0.17 0.09 0.13 -0.04 1.89 2.24 3d3mB1 ILE 780 HG12 0.31 -0.08 -0.04 -0.04 1.49 1.63 3d3mB1 ILE 780 HG13 0.52 0.18 0.05 -0.04 1.21 1.92 3d3mB1 ILE 780 HG23 0.17 -0.02 -0.08 -0.04 0.93 0.96 3d3mB1 ILE 780 HD13 0.36 -0.02 -0.14 -0.04 0.88 1.03 3d3mB1 SER 781 H 0.05 0.58 -0.21 -0.55 8.46 8.34 3d3mB1 SER 781 HA 0.07 -0.06 0.23 -0.75 4.49 3.99 3d3mB1 SER 781 HB2 0.21 -0.01 0.08 -0.04 3.95 4.18 3d3mB1 SER 781 HB3 0.12 0.08 0.14 -0.04 3.93 4.23 3d3mB1 SER 782 H -0.02 0.60 -0.19 -0.55 8.46 8.31 3d3mB1 SER 782 HA -0.02 0.05 0.30 -0.75 4.49 4.06 3d3mB1 SER 782 HB2 -0.01 -0.10 0.04 -0.04 3.95 3.84 3d3mB1 SER 782 HB3 0.00 0.07 0.12 -0.04 3.93 4.08 3d3mB1 GLU 783 H -0.22 0.41 -0.32 -0.55 8.60 7.93 3d3mB1 GLU 783 HA -0.13 0.01 0.29 -0.75 4.29 3.71 3d3mB1 GLU 783 HB2 -0.25 0.09 0.12 -0.04 2.09 2.01 3d3mB1 GLU 783 HB3 -0.13 -0.10 -0.09 -0.04 1.99 1.63 3d3mB1 GLU 783 HG2 -1.04 0.11 -0.04 -0.04 2.34 1.33 3d3mB1 GLU 783 HG3 -0.29 -0.07 -0.04 -0.04 2.34 1.90 3d3mB1 VAL 784 H -0.05 0.61 -0.03 -0.55 8.24 8.22 3d3mB1 VAL 784 HA -0.02 0.01 0.61 -0.75 4.13 3.97 3d3mB1 VAL 784 HB 0.03 0.09 0.08 -0.04 2.12 2.28 3d3mB1 VAL 784 HG13 0.02 -0.04 -0.11 -0.04 0.97 0.80 3d3mB1 VAL 784 HG23 -0.00 -0.04 -0.02 -0.04 0.95 0.85 3d3mB1 ASN 785 H -0.01 0.84 -0.03 -0.55 8.53 8.78 3d3mB1 ASN 785 HA -0.00 -0.03 0.82 -0.75 4.76 4.79 3d3mB1 ASN 785 HB2 0.01 0.23 0.21 -0.04 2.88 3.29 3d3mB1 ASN 785 HB3 -0.00 -0.02 0.22 -0.04 2.79 2.95 3d3mB1 ASN 785 HD21 0.00 -0.04 -0.11 -0.04 7.03 6.85 3d3mB1 ASN 785 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.70 3d3mB1 PRO 786 HA -0.01 0.02 0.09 -0.51 4.44 4.02 3d3mB1 PRO 786 HB2 -0.02 0.20 -0.42 -0.04 2.28 2.00 3d3mB1 PRO 786 HB3 -0.01 -0.07 0.00 -0.04 2.02 1.90 3d3mB1 PRO 786 HG2 -0.03 0.19 -0.04 -0.04 2.03 2.11 3d3mB1 PRO 786 HG3 -0.01 -0.10 0.03 -0.04 2.03 1.90 3d3mB1 PRO 786 HD2 -0.02 0.67 -0.59 -0.04 3.68 3.69 3d3mB1 PRO 786 HD3 -0.01 -0.04 0.13 -0.04 3.65 3.69 3d3mB1 ALA 796 HA -0.00 -0.01 0.21 -0.75 4.34 3.78 3d3mB1 ALA 796 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 3d3mB1 PRO 797 HA -0.00 0.15 0.79 -0.51 4.44 4.87 3d3mB1 PRO 797 HB2 -0.00 -0.07 -0.06 -0.04 2.28 2.11 3d3mB1 PRO 797 HB3 0.01 0.09 0.05 -0.04 2.02 2.13 3d3mB1 PRO 797 HG2 -0.01 -0.02 -0.03 -0.04 2.03 1.93 3d3mB1 PRO 797 HG3 0.01 0.04 -0.03 -0.04 2.03 2.01 3d3mB1 PRO 797 HD2 -0.01 0.07 0.18 -0.04 3.68 3.89 3d3mB1 PRO 797 HD3 0.01 0.17 0.01 -0.04 3.65 3.80 3d3mB1 SER 798 H -0.01 0.11 0.17 -0.55 8.46 8.19 3d3mB1 SER 798 HA -0.01 0.20 0.44 -0.75 4.49 4.36 3d3mB1 SER 798 HB2 -0.01 -0.01 0.19 -0.04 3.95 4.07 3d3mB1 SER 798 HB3 -0.01 0.19 0.14 -0.04 3.93 4.21 3d3mB1 LYS 799 H -0.01 0.21 0.18 -0.55 8.42 8.24 3d3mB1 LYS 799 HA -0.02 0.14 0.61 -0.75 4.32 4.30 3d3mB1 LYS 799 HB2 -0.02 0.05 0.14 -0.04 1.87 2.00 3d3mB1 LYS 799 HB3 -0.02 0.04 0.18 -0.04 1.79 1.95 3d3mB1 LYS 799 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.40 3d3mB1 LYS 799 HG3 -0.02 0.02 -0.35 -0.04 1.46 1.07 3d3mB1 LYS 799 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 3d3mB1 LYS 799 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 3d3mB1 LYS 799 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.85 3d3mB1 LYS 799 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 3d3mB1 GLU 800 H -0.01 0.02 -0.30 -0.55 8.60 7.76 3d3mB1 GLU 800 HA -0.02 0.14 0.46 -0.75 4.29 4.12 3d3mB1 GLU 800 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.08 3d3mB1 GLU 800 HB3 -0.01 0.08 -0.02 -0.04 1.99 2.00 3d3mB1 GLU 800 HG2 -0.01 0.07 0.01 -0.04 2.34 2.37 3d3mB1 GLU 800 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 3d3mB1 GLN 801 H -0.01 -0.03 -0.04 -0.55 8.47 7.85 3d3mB1 GLN 801 HA -0.01 0.14 0.66 -0.75 4.36 4.39 3d3mB1 GLN 801 HB2 -0.01 -0.10 0.21 -0.04 2.15 2.21 3d3mB1 GLN 801 HB3 0.00 0.11 0.06 -0.04 2.02 2.15 3d3mB1 GLN 801 HG2 -0.01 0.21 0.19 -0.04 2.40 2.75 3d3mB1 GLN 801 HG3 -0.01 -0.14 0.15 -0.04 2.39 2.35 3d3mB1 GLN 801 HE21 -0.00 0.02 0.18 -0.04 6.97 7.13 3d3mB1 GLN 801 HE22 -0.01 0.30 0.25 -0.04 7.69 8.20 3d3mB1 LEU 802 H -0.02 0.54 -0.26 -0.55 8.37 8.09 3d3mB1 LEU 802 HA -0.02 0.06 0.42 -0.75 4.35 4.06 3d3mB1 LEU 802 HB2 -0.02 0.06 0.10 -0.04 1.64 1.73 3d3mB1 LEU 802 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.52 3d3mB1 LEU 802 HG -0.02 0.05 -0.13 -0.04 1.64 1.50 3d3mB1 LEU 802 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.77 3d3mB1 LEU 802 HD23 -0.05 -0.00 -0.03 -0.04 0.89 0.77 3d3mB1 GLU 803 H -0.02 0.35 -0.25 -0.55 8.60 8.13 3d3mB1 GLU 803 HA -0.03 0.06 0.56 -0.75 4.29 4.12 3d3mB1 GLU 803 HB2 -0.02 0.04 0.13 -0.04 2.09 2.20 3d3mB1 GLU 803 HB3 -0.02 0.07 0.16 -0.04 1.99 2.16 3d3mB1 GLU 803 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.24 3d3mB1 GLU 803 HG3 -0.03 -0.01 -0.25 -0.04 2.34 2.01 3d3mB1 GLN 804 H -0.03 0.53 -0.08 -0.55 8.47 8.35 3d3mB1 GLN 804 HA -0.04 0.02 0.56 -0.75 4.36 4.15 3d3mB1 GLN 804 HB2 -0.03 0.00 0.14 -0.04 2.15 2.23 3d3mB1 GLN 804 HB3 -0.02 0.10 0.20 -0.04 2.02 2.25 3d3mB1 GLN 804 HG2 -0.03 -0.01 -0.29 -0.04 2.40 2.02 3d3mB1 GLN 804 HG3 -0.03 -0.05 0.02 -0.04 2.39 2.29 3d3mB1 GLN 804 HE21 -0.03 0.13 -0.05 -0.04 6.97 6.98 3d3mB1 GLN 804 HE22 -0.03 -0.06 -0.06 -0.04 7.69 7.50 3d3mB1 GLU 805 H -0.03 0.59 -0.13 -0.55 8.60 8.49 3d3mB1 GLU 805 HA -0.00 0.01 0.43 -0.75 4.29 3.98 3d3mB1 GLU 805 HB2 -0.00 0.17 0.14 -0.04 2.09 2.35 3d3mB1 GLU 805 HB3 -0.05 0.13 0.09 -0.04 1.99 2.12 3d3mB1 GLU 805 HG2 -0.15 -0.05 -0.17 -0.04 2.34 1.93 3d3mB1 GLU 805 HG3 0.13 -0.01 -0.02 -0.04 2.34 2.39 3d3mB1 LYS 806 H -0.09 0.49 -0.25 -0.55 8.42 8.01 3d3mB1 LYS 806 HA -0.47 0.00 0.45 -0.75 4.32 3.55 3d3mB1 LYS 806 HB2 -0.10 0.01 0.12 -0.04 1.87 1.86 3d3mB1 LYS 806 HB3 -0.08 0.07 0.19 -0.04 1.79 1.93 3d3mB1 LYS 806 HG2 -0.18 -0.03 -0.30 -0.04 1.46 0.91 3d3mB1 LYS 806 HG3 -0.32 -0.03 0.02 -0.04 1.46 1.08 3d3mB1 LYS 806 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.63 3d3mB1 LYS 806 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 3d3mB1 LYS 806 HE2 0.27 0.01 -0.01 -0.04 2.99 3.22 3d3mB1 LYS 806 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 3d3mB1 GLN 807 H -0.09 0.67 -0.07 -0.55 8.47 8.44 3d3mB1 GLN 807 HA -0.10 -0.01 0.51 -0.75 4.36 4.01 3d3mB1 GLN 807 HB2 -0.07 0.08 0.18 -0.04 2.15 2.31 3d3mB1 GLN 807 HB3 -0.07 -0.06 0.06 -0.04 2.02 1.91 3d3mB1 GLN 807 HG2 -0.06 0.29 0.12 -0.04 2.40 2.71 3d3mB1 GLN 807 HG3 -0.05 -0.06 0.02 -0.04 2.39 2.26 3d3mB1 GLN 807 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.84 3d3mB1 GLN 807 HE22 -0.04 0.02 -0.01 -0.04 7.69 7.62 3d3mB1 LEU 808 H -0.09 0.71 -0.09 -0.55 8.37 8.36 3d3mB1 LEU 808 HA -0.24 0.01 0.47 -0.75 4.35 3.84 3d3mB1 LEU 808 HB2 -0.01 0.09 0.17 -0.04 1.64 1.85 3d3mB1 LEU 808 HB3 0.02 -0.04 0.01 -0.04 1.64 1.59 3d3mB1 LEU 808 HG -0.05 0.03 0.02 -0.04 1.64 1.60 3d3mB1 LEU 808 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 3d3mB1 LEU 808 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 3d3mB1 LEU 809 H -0.07 0.67 -0.05 -0.55 8.37 8.37 3d3mB1 LEU 809 HA 0.12 -0.01 0.44 -0.75 4.35 4.14 3d3mB1 LEU 809 HB2 -0.20 0.17 0.16 -0.04 1.64 1.72 3d3mB1 LEU 809 HB3 -0.03 -0.05 -0.14 -0.04 1.64 1.38 3d3mB1 LEU 809 HG 0.12 0.05 0.00 -0.04 1.64 1.77 3d3mB1 LEU 809 HD13 -0.24 -0.02 -0.07 -0.04 0.93 0.56 3d3mB1 LEU 809 HD23 0.41 -0.02 -0.05 -0.04 0.89 1.20 3d3mB1 LEU 810 H -0.13 0.58 -0.17 -0.55 8.37 8.10 3d3mB1 LEU 810 HA -0.06 -0.02 0.40 -0.75 4.35 3.91 3d3mB1 LEU 810 HB2 -0.11 0.15 0.23 -0.04 1.64 1.87 3d3mB1 LEU 810 HB3 -0.09 0.02 0.02 -0.04 1.64 1.54 3d3mB1 LEU 810 HG -0.05 -0.04 0.02 -0.04 1.64 1.52 3d3mB1 LEU 810 HD13 -0.04 -0.01 0.05 -0.04 0.93 0.89 3d3mB1 LEU 810 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 3d3mB1 SER 811 H -0.22 0.51 -0.28 -0.55 8.46 7.92 3d3mB1 SER 811 HA -0.12 -0.02 0.34 -0.75 4.49 3.92 3d3mB1 SER 811 HB2 -0.22 -0.11 0.14 -0.04 3.95 3.73 3d3mB1 SER 811 HB3 -0.21 -0.01 0.13 -0.04 3.93 3.80 3d3mB1 PHE 812 H -0.23 0.44 -0.26 -0.55 8.34 7.74 3d3mB1 PHE 812 HA -0.15 0.03 0.59 -0.75 4.62 4.34 3d3mB1 PHE 812 HB2 -0.35 0.11 0.08 -0.04 3.15 2.95 3d3mB1 PHE 812 HB3 -0.95 -0.14 0.09 -0.04 3.06 2.02 3d3mB1 PHE 812 HD2 -0.08 -0.06 -0.06 -0.04 7.28 7.03 3d3mB1 PHE 812 HE2 0.19 0.08 -0.02 -0.04 7.38 7.59 3d3mB1 PHE 812 HZ 0.03 0.00 -0.01 -0.04 7.32 7.30 3d3mB1 LYS 813 H -0.03 0.45 -0.42 -0.55 8.42 7.87 3d3mB1 LYS 813 HA -0.02 -0.05 0.26 -0.75 4.32 3.76 3d3mB1 LYS 813 HB2 -0.02 0.02 0.13 -0.04 1.87 1.97 3d3mB1 LYS 813 HB3 -0.03 0.19 0.18 -0.04 1.79 2.09 3d3mB1 LYS 813 HG2 -0.02 -0.07 -0.29 -0.04 1.46 1.05 3d3mB1 LYS 813 HG3 -0.01 -0.06 -0.02 -0.04 1.46 1.34 3d3mB1 LYS 813 HD2 -0.01 0.14 0.02 -0.04 1.69 1.80 3d3mB1 LYS 813 HD3 -0.00 -0.05 0.03 -0.04 1.68 1.61 3d3mB1 LYS 813 HE2 -0.03 0.06 0.07 -0.04 2.99 3.05 3d3mB1 LYS 813 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.88 3d3mB1 PRO 814 HA -0.03 0.07 0.44 -0.51 4.44 4.40 3d3mB1 PRO 814 HB2 -0.05 -0.00 -0.03 -0.04 2.28 2.16 3d3mB1 PRO 814 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 3d3mB1 PRO 814 HG2 -0.00 0.03 0.07 -0.04 2.03 2.08 3d3mB1 PRO 814 HG3 -0.03 0.03 0.07 -0.04 2.03 2.06 3d3mB1 PRO 814 HD2 0.00 0.18 -0.39 -0.04 3.68 3.44 3d3mB1 PRO 814 HD3 -0.03 0.22 0.09 -0.04 3.65 3.90 3d3mB1 VAL 815 H 0.07 0.26 -0.15 -0.55 8.24 7.87 3d3mB1 VAL 815 HA 0.11 0.05 0.53 -0.75 4.13 4.07 3d3mB1 VAL 815 HB 0.24 0.12 0.08 -0.04 2.12 2.53 3d3mB1 VAL 815 HG13 0.64 -0.02 -0.07 -0.04 0.97 1.49 3d3mB1 VAL 815 HG23 0.24 -0.00 0.07 -0.04 0.95 1.22 3d3mB1 MET 816 H 0.04 0.55 -0.08 -0.55 8.47 8.43 3d3mB1 MET 816 HA 0.21 0.00 0.41 -0.75 4.52 4.39 3d3mB1 MET 816 HB2 -0.04 0.15 0.13 -0.04 2.15 2.34 3d3mB1 MET 816 HB3 -0.07 -0.06 -0.02 -0.04 2.03 1.84 3d3mB1 MET 816 HG2 -0.12 -0.07 -0.03 -0.04 2.63 2.37 3d3mB1 MET 816 HG3 -0.29 0.25 -0.01 -0.04 2.56 2.47 3d3mB1 MET 816 HE3 -0.00 -0.03 -0.29 -0.04 2.10 1.73 3d3mB1 GLN 817 H 0.03 0.67 -0.03 -0.55 8.47 8.60 3d3mB1 GLN 817 HA 0.06 -0.02 0.46 -0.75 4.36 4.10 3d3mB1 GLN 817 HB2 -0.02 0.07 0.15 -0.04 2.15 2.31 3d3mB1 GLN 817 HB3 -0.01 -0.07 0.07 -0.04 2.02 1.96 3d3mB1 GLN 817 HG2 0.01 0.03 0.11 -0.04 2.40 2.50 3d3mB1 GLN 817 HG3 -0.01 0.13 0.09 -0.04 2.39 2.56 3d3mB1 GLN 817 HE21 -0.02 -0.09 0.01 -0.04 6.97 6.84 3d3mB1 GLN 817 HE22 0.00 0.41 -0.07 -0.04 7.69 7.99 3d3mB1 LYS 818 H 0.03 0.31 -0.48 -0.55 8.42 7.73 3d3mB1 LYS 818 HA -0.07 -0.04 0.25 -0.75 4.32 3.70 3d3mB1 LYS 818 HB2 -0.22 0.08 0.19 -0.04 1.87 1.88 3d3mB1 LYS 818 HB3 -0.21 0.19 0.22 -0.04 1.79 1.95 3d3mB1 LYS 818 HG2 -0.47 -0.07 0.01 -0.04 1.46 0.90 3d3mB1 LYS 818 HG3 -0.47 0.01 -0.15 -0.04 1.46 0.81 3d3mB1 LYS 818 HD2 -0.10 0.03 0.11 -0.04 1.69 1.69 3d3mB1 LYS 818 HD3 -0.19 -0.02 0.04 -0.04 1.68 1.47 3d3mB1 LYS 818 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 3d3mB1 LYS 818 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 3d3mB1 PHE 819 H 0.27 0.32 -0.19 -0.55 8.34 8.20 3d3mB1 PHE 819 HA 0.10 0.12 0.68 -0.75 4.62 4.77 3d3mB1 PHE 819 HB2 0.08 -0.00 0.03 -0.04 3.15 3.22 3d3mB1 PHE 819 HB3 0.09 0.05 0.11 -0.04 3.06 3.28 3d3mB1 PHE 819 HD2 0.14 0.21 0.09 -0.04 7.28 7.68 3d3mB1 PHE 819 HE2 -0.12 -0.05 -0.02 -0.04 7.38 7.15 3d3mB1 PHE 819 HZ -0.05 -0.03 -0.01 -0.04 7.32 7.19 3d3mB1 LEU 820 H 0.18 0.43 -0.06 -0.55 8.37 8.37 3d3mB1 LEU 820 HA 0.13 0.12 0.93 -0.75 4.35 4.78 3d3mB1 LEU 820 HB2 0.05 0.09 0.02 -0.04 1.64 1.76 3d3mB1 LEU 820 HB3 0.03 -0.16 -0.01 -0.04 1.64 1.46 3d3mB1 LEU 820 HG 0.08 0.16 -0.03 -0.04 1.64 1.81 3d3mB1 LEU 820 HD13 -0.12 -0.03 -0.08 -0.04 0.93 0.65 3d3mB1 LEU 820 HD23 0.02 -0.02 -0.27 -0.04 0.89 0.57 3d3mB1 HIS 821 H 0.21 0.59 0.11 -0.55 8.41 8.78 3d3mB1 HIS 821 HA 0.05 -0.11 0.51 -0.75 4.63 4.33 3d3mB1 HIS 821 HB2 0.02 0.00 0.14 -0.04 3.26 3.39 3d3mB1 HIS 821 HB3 0.05 0.22 0.09 -0.04 3.20 3.53 3d3mB1 HIS 821 HD2 0.02 0.05 -0.12 -0.04 6.97 6.87 3d3mB1 HIS 821 HE1 -0.01 -0.03 0.00 -0.04 7.75 7.67 3d3mB1 ASP 822 H -0.36 0.07 0.17 -0.55 8.40 7.74 3d3mB1 ASP 822 HA -0.34 -0.07 0.37 -0.75 4.63 3.83 3d3mB1 ASP 822 HB2 -0.46 0.40 -0.17 -0.04 2.71 2.43 3d3mB1 ASP 822 HB3 -0.49 -0.05 0.27 -0.04 2.70 2.38 3d3mB1 HIS 823 H 0.02 0.38 -0.33 -0.55 8.41 7.94 3d3mB1 HIS 823 HA -0.00 0.14 0.93 -0.75 4.63 4.94 3d3mB1 HIS 823 HB2 0.04 0.24 0.11 -0.04 3.26 3.61 3d3mB1 HIS 823 HB3 0.04 -0.27 0.16 -0.04 3.20 3.09 3d3mB1 HIS 823 HD2 0.04 -0.16 0.07 -0.04 6.97 6.87 3d3mB1 HIS 823 HE1 0.04 -0.04 -0.03 -0.04 7.75 7.67 3d3mB1 VAL 824 H 0.00 0.22 -0.06 -0.55 8.24 7.86 3d3mB1 VAL 824 HA 0.03 0.04 0.40 -0.75 4.13 3.84 3d3mB1 VAL 824 HB 0.03 0.06 0.08 -0.04 2.12 2.25 3d3mB1 VAL 824 HG13 0.05 -0.00 -0.16 -0.04 0.97 0.82 3d3mB1 VAL 824 HG23 0.01 0.00 0.01 -0.04 0.95 0.94 3d3mB1 ASP 825 H 0.08 0.16 -0.17 -0.55 8.40 7.92 3d3mB1 ASP 825 HA 0.09 0.06 0.37 -0.75 4.63 4.39 3d3mB1 ASP 825 HB2 0.10 0.04 0.06 -0.04 2.71 2.87 3d3mB1 ASP 825 HB3 0.10 0.02 -0.07 -0.04 2.70 2.71 3d3mB1 LEU 826 H 0.11 0.30 -0.19 -0.55 8.37 8.04 3d3mB1 LEU 826 HA 0.06 -0.01 0.56 -0.75 4.35 4.20 3d3mB1 LEU 826 HB2 0.09 0.21 0.14 -0.04 1.64 2.03 3d3mB1 LEU 826 HB3 0.05 0.01 -0.01 -0.04 1.64 1.65 3d3mB1 LEU 826 HG 0.09 -0.13 0.05 -0.04 1.64 1.61 3d3mB1 LEU 826 HD13 -0.16 0.07 0.08 -0.04 0.93 0.88 3d3mB1 LEU 826 HD23 0.06 0.03 -0.20 -0.04 0.89 0.74 3d3mB1 GLN 827 H 0.04 0.53 -0.07 -0.55 8.47 8.42 3d3mB1 GLN 827 HA -0.09 0.08 0.44 -0.75 4.36 4.05 3d3mB1 GLN 827 HB2 -0.02 0.09 0.19 -0.04 2.15 2.36 3d3mB1 GLN 827 HB3 -0.14 -0.12 0.02 -0.04 2.02 1.75 3d3mB1 GLN 827 HG2 -0.05 0.15 0.05 -0.04 2.40 2.50 3d3mB1 GLN 827 HG3 0.02 0.25 0.02 -0.04 2.39 2.64 3d3mB1 GLN 827 HE21 0.03 -0.14 -0.07 -0.04 6.97 6.75 3d3mB1 GLN 827 HE22 0.05 0.41 -0.23 -0.04 7.69 7.87 3d3mB1 VAL 828 H 0.03 0.45 -0.18 -0.55 8.24 7.99 3d3mB1 VAL 828 HA -0.01 0.03 0.55 -0.75 4.13 3.95 3d3mB1 VAL 828 HB 0.14 0.12 0.16 -0.04 2.12 2.51 3d3mB1 VAL 828 HG13 0.32 -0.01 -0.14 -0.04 0.97 1.09 3d3mB1 VAL 828 HG23 0.10 0.06 0.04 -0.04 0.95 1.11 3d3mB1 SER 829 H 0.09 0.47 -0.09 -0.55 8.46 8.38 3d3mB1 SER 829 HA 0.20 -0.03 0.42 -0.75 4.49 4.32 3d3mB1 SER 829 HB2 0.05 0.14 0.15 -0.04 3.95 4.25 3d3mB1 SER 829 HB3 0.05 -0.00 0.02 -0.04 3.93 3.96 3d3mB1 ALA 830 H -0.04 0.63 -0.26 -0.55 8.40 8.19 3d3mB1 ALA 830 HA -0.08 0.02 0.43 -0.75 4.34 3.96 3d3mB1 ALA 830 HB3 -0.17 0.07 0.04 -0.04 1.41 1.32 3d3mB1 LEU 831 H -0.18 0.54 -0.17 -0.55 8.37 8.02 3d3mB1 LEU 831 HA -0.23 -0.01 0.42 -0.75 4.35 3.78 3d3mB1 LEU 831 HB2 -0.40 0.17 0.17 -0.04 1.64 1.54 3d3mB1 LEU 831 HB3 -1.14 -0.05 -0.04 -0.04 1.64 0.37 3d3mB1 LEU 831 HG -0.48 0.16 -0.03 -0.04 1.64 1.25 3d3mB1 LEU 831 HD13 -0.62 -0.02 -0.20 -0.04 0.93 0.05 3d3mB1 LEU 831 HD23 -0.81 -0.02 -0.07 -0.04 0.89 -0.05 3d3mB1 TYR 832 H -0.06 0.52 -0.15 -0.55 8.29 8.05 3d3mB1 TYR 832 HA 0.09 0.03 0.51 -0.75 4.56 4.43 3d3mB1 TYR 832 HB2 -0.37 0.11 0.13 -0.04 3.06 2.90 3d3mB1 TYR 832 HB3 -1.26 -0.05 -0.04 -0.04 2.98 1.59 3d3mB1 TYR 832 HD2 0.19 -0.00 -0.09 -0.04 7.15 7.20 3d3mB1 TYR 832 HE2 0.22 -0.01 -0.09 -0.04 6.85 6.94 3d3mB1 ALA 833 H -0.06 0.57 -0.16 -0.55 8.40 8.20 3d3mB1 ALA 833 HA -0.05 -0.03 0.40 -0.75 4.34 3.91 3d3mB1 ALA 833 HB3 -0.05 0.05 0.15 -0.04 1.41 1.52 3d3mB1 LEU 834 H 0.01 0.53 -0.24 -0.55 8.37 8.12 3d3mB1 LEU 834 HA 0.02 0.01 0.32 -0.75 4.35 3.95 3d3mB1 LEU 834 HB2 0.17 0.03 0.04 -0.04 1.64 1.84 3d3mB1 LEU 834 HB3 0.05 0.17 0.13 -0.04 1.64 1.94 3d3mB1 LEU 834 HG 0.08 -0.04 -0.26 -0.04 1.64 1.38 3d3mB1 LEU 834 HD13 -0.33 -0.01 -0.03 -0.04 0.93 0.52 3d3mB1 LEU 834 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.78 3d3mB1 GLN 835 H 0.07 0.69 -0.13 -0.55 8.47 8.56 3d3mB1 GLN 835 HA 0.27 -0.06 0.36 -0.75 4.36 4.19 3d3mB1 GLN 835 HB2 0.36 -0.01 0.05 -0.04 2.15 2.51 3d3mB1 GLN 835 HB3 0.33 0.09 0.19 -0.04 2.02 2.60 3d3mB1 GLN 835 HG2 0.38 0.11 -0.37 -0.04 2.40 2.47 3d3mB1 GLN 835 HG3 0.55 -0.08 -0.10 -0.04 2.39 2.72 3d3mB1 GLN 835 HE21 0.51 -0.02 -0.20 -0.04 6.97 7.22 3d3mB1 GLN 835 HE22 0.35 0.39 -0.47 -0.04 7.69 7.93 3d3mB1 VAL 836 H 0.12 0.66 -0.14 -0.55 8.24 8.32 3d3mB1 VAL 836 HA 0.13 0.05 0.45 -0.75 4.13 4.01 3d3mB1 VAL 836 HB 0.09 0.09 0.10 -0.04 2.12 2.36 3d3mB1 VAL 836 HG13 0.14 -0.02 -0.04 -0.04 0.97 1.01 3d3mB1 VAL 836 HG23 0.21 0.03 0.01 -0.04 0.95 1.15 3d3mB1 HIS 837 H 0.13 0.53 -0.17 -0.55 8.41 8.35 3d3mB1 HIS 837 HA -0.03 0.02 0.38 -0.75 4.63 4.25 3d3mB1 HIS 837 HB2 -0.05 0.02 0.08 -0.04 3.26 3.27 3d3mB1 HIS 837 HB3 -0.09 0.07 0.15 -0.04 3.20 3.29 3d3mB1 HIS 837 HD2 -0.29 -0.02 -0.16 -0.04 6.97 6.44 3d3mB1 HIS 837 HE1 -0.04 0.02 -0.17 -0.04 7.75 7.52 3d3mB1 CYS 838 H -0.02 0.62 -0.12 -0.55 8.50 8.43 3d3mB1 CYS 838 HA -0.28 0.10 0.65 -0.75 4.58 4.29 3d3mB1 CYS 838 HB2 0.15 0.10 0.08 -0.04 2.97 3.27 3d3mB1 CYS 838 HB3 0.16 -0.12 0.00 -0.04 2.97 2.98 3d3mB1 TYR 839 H -0.31 0.68 -0.04 -0.55 8.29 8.06 3d3mB1 TYR 839 HA -1.62 -0.04 0.53 -0.75 4.56 2.67 3d3mB1 TYR 839 HB2 -0.33 -0.01 0.07 -0.04 3.06 2.75 3d3mB1 TYR 839 HB3 -0.19 0.11 0.21 -0.04 2.98 3.07 3d3mB1 TYR 839 HD2 0.03 0.03 -0.09 -0.04 7.15 7.09 3d3mB1 TYR 839 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.78 3d3mB1 ASN 840 H -0.12 0.66 -0.24 -0.55 8.53 8.29 3d3mB1 ASN 840 HA -0.26 -0.01 0.35 -0.75 4.76 4.08 3d3mB1 ASN 840 HB2 -0.09 0.14 0.15 -0.04 2.88 3.04 3d3mB1 ASN 840 HB3 -0.08 -0.04 0.03 -0.04 2.79 2.66 3d3mB1 ASN 840 HD21 0.10 -0.09 -0.04 -0.04 7.03 6.96 3d3mB1 ASN 840 HD22 0.06 0.00 -0.07 -0.04 7.74 7.70 3d3mB1 SER 841 H -0.34 0.20 -0.66 -0.55 8.46 7.12 3d3mB1 SER 841 HA -0.17 0.15 0.78 -0.75 4.49 4.50 3d3mB1 SER 841 HB2 -0.19 -0.05 0.09 -0.04 3.95 3.76 3d3mB1 SER 841 HB3 -0.14 -0.02 0.15 -0.04 3.93 3.87 3d3mB1 ASN 842 H -0.35 0.44 -0.44 -0.55 8.53 7.64 3d3mB1 ASN 842 HA -0.22 0.02 0.30 -0.75 4.76 4.11 3d3mB1 ASN 842 HB2 -0.11 -0.03 -0.26 -0.04 2.88 2.45 3d3mB1 ASN 842 HB3 -0.05 0.11 0.17 -0.04 2.79 2.98 3d3mB1 ASN 842 HD21 -0.02 -0.06 0.01 -0.04 7.03 6.92 3d3mB1 ASN 842 HD22 -0.04 0.02 -0.01 -0.04 7.74 7.67 3d3mB1 PHE 843 H -0.34 0.63 -0.10 -0.55 8.34 7.98 3d3mB1 PHE 843 HA -0.01 -0.04 0.19 -0.75 4.62 3.99 3d3mB1 PHE 843 HB2 0.03 0.10 -0.17 -0.04 3.15 3.07 3d3mB1 PHE 843 HB3 0.04 -0.09 0.03 -0.04 3.06 3.00 3d3mB1 PHE 843 HD2 0.06 -0.01 -0.14 -0.04 7.28 7.14 3d3mB1 PHE 843 HE2 0.22 -0.06 -0.00 -0.04 7.38 7.51 3d3mB1 PHE 843 HZ 0.25 0.07 0.06 -0.04 7.32 7.65 3d3mB1 PRO 844 HA 0.04 0.08 0.37 -0.51 4.44 4.42 3d3mB1 PRO 844 HB2 0.04 -0.09 -0.03 -0.04 2.28 2.16 3d3mB1 PRO 844 HB3 0.02 0.09 0.04 -0.04 2.02 2.13 3d3mB1 PRO 844 HG2 -0.02 -0.01 0.02 -0.04 2.03 1.98 3d3mB1 PRO 844 HG3 -0.02 0.25 0.04 -0.04 2.03 2.25 3d3mB1 PRO 844 HD2 0.02 -0.09 0.08 -0.04 3.68 3.65 3d3mB1 PRO 844 HD3 -0.06 0.18 -0.16 -0.04 3.65 3.57 3d3mB1 LYS 845 H 0.04 0.15 0.20 -0.55 8.42 8.26 3d3mB1 LYS 845 HA 0.03 -0.02 0.52 -0.75 4.32 4.10 3d3mB1 LYS 845 HB2 0.01 0.04 0.17 -0.04 1.87 2.06 3d3mB1 LYS 845 HB3 -0.00 -0.01 -0.00 -0.04 1.79 1.74 3d3mB1 LYS 845 HG2 0.03 -0.02 0.10 -0.04 1.46 1.54 3d3mB1 LYS 845 HG3 0.04 0.06 0.16 -0.04 1.46 1.67 3d3mB1 LYS 845 HD2 0.02 0.03 0.07 -0.04 1.69 1.77 3d3mB1 LYS 845 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 3d3mB1 LYS 845 HE2 0.02 -0.02 0.03 -0.04 2.99 2.99 3d3mB1 LYS 845 HE3 0.04 -0.02 0.04 -0.04 2.99 3.01 3d3mB1 GLY 846 H -0.02 0.13 0.20 -0.55 8.43 8.19 3d3mB1 GLY 846 HA2 -0.08 -0.02 0.35 -0.51 4.01 3.76 3d3mB1 GLY 846 HA3 -0.05 0.20 0.44 -0.51 4.01 4.09 3d3mB1 MET 847 H 0.04 0.59 -0.35 -0.55 8.47 8.20 3d3mB1 MET 847 HA 0.09 0.08 0.07 -0.75 4.52 4.01 3d3mB1 MET 847 HB2 0.08 0.08 -0.08 -0.04 2.15 2.19 3d3mB1 MET 847 HB3 0.09 0.04 0.04 -0.04 2.03 2.17 3d3mB1 MET 847 HG2 0.16 -0.07 -0.31 -0.04 2.63 2.37 3d3mB1 MET 847 HG3 0.29 -0.01 -0.08 -0.04 2.56 2.72 3d3mB1 MET 847 HE3 -0.11 -0.00 -0.02 -0.04 2.10 1.93 3d3mB1 LEU 848 H 0.08 0.20 -0.02 -0.55 8.37 8.09 3d3mB1 LEU 848 HA 0.07 0.10 0.40 -0.75 4.35 4.17 3d3mB1 LEU 848 HB2 0.19 0.05 0.06 -0.04 1.64 1.89 3d3mB1 LEU 848 HB3 -0.08 -0.02 0.02 -0.04 1.64 1.52 3d3mB1 LEU 848 HG -0.53 -0.04 -0.25 -0.04 1.64 0.79 3d3mB1 LEU 848 HD13 0.15 0.01 -0.09 -0.04 0.93 0.97 3d3mB1 LEU 848 HD23 -0.03 0.03 -0.03 -0.04 0.89 0.82 3d3mB1 LEU 849 H -0.14 0.09 -0.38 -0.55 8.37 7.40 3d3mB1 LEU 849 HA -0.44 0.03 0.30 -0.75 4.35 3.49 3d3mB1 LEU 849 HB2 -0.26 0.11 0.00 -0.04 1.64 1.45 3d3mB1 LEU 849 HB3 -0.20 0.04 0.04 -0.04 1.64 1.48 3d3mB1 LEU 849 HG -0.36 -0.01 -0.23 -0.04 1.64 1.00 3d3mB1 LEU 849 HD13 -0.40 -0.00 0.06 -0.04 0.93 0.54 3d3mB1 LEU 849 HD23 -0.17 0.04 0.03 -0.04 0.89 0.76 3d3mB1 ARG 850 H -0.12 0.56 -0.14 -0.55 8.46 8.20 3d3mB1 ARG 850 HA -0.35 0.00 0.45 -0.75 4.34 3.69 3d3mB1 ARG 850 HB2 -0.30 -0.06 0.11 -0.04 1.90 1.61 3d3mB1 ARG 850 HB3 -0.16 0.22 0.18 -0.04 1.80 2.00 3d3mB1 ARG 850 HG2 -0.03 0.19 0.10 -0.04 1.67 1.88 3d3mB1 ARG 850 HG3 -0.42 -0.06 -0.23 -0.04 1.67 0.92 3d3mB1 ARG 850 HD2 -0.16 -0.05 -0.03 -0.04 3.22 2.94 3d3mB1 ARG 850 HD3 -0.10 0.01 -0.04 -0.04 3.22 3.05 3d3mB1 PHE 851 H 0.09 0.48 -0.28 -0.55 8.34 8.08 3d3mB1 PHE 851 HA -0.20 0.06 0.51 -0.75 4.62 4.23 3d3mB1 PHE 851 HB2 -0.14 0.15 0.12 -0.04 3.15 3.23 3d3mB1 PHE 851 HB3 -0.58 -0.05 -0.09 -0.04 3.06 2.30 3d3mB1 PHE 851 HD2 -0.29 0.14 -0.03 -0.04 7.28 7.07 3d3mB1 PHE 851 HE2 0.03 0.01 -0.07 -0.04 7.38 7.30 3d3mB1 PHE 851 HZ 0.04 0.02 -0.07 -0.04 7.32 7.27 3d3mB1 PHE 852 H 0.15 0.55 -0.01 -0.55 8.34 8.48 3d3mB1 PHE 852 HA 0.06 -0.01 0.54 -0.75 4.62 4.45 3d3mB1 PHE 852 HB2 -0.55 0.09 0.17 -0.04 3.15 2.82 3d3mB1 PHE 852 HB3 -1.20 -0.02 -0.09 -0.04 3.06 1.70 3d3mB1 PHE 852 HD2 -0.10 0.03 -0.04 -0.04 7.28 7.14 3d3mB1 PHE 852 HE2 -0.09 0.01 -0.08 -0.04 7.38 7.18 3d3mB1 PHE 852 HZ -1.71 0.01 -0.10 -0.04 7.32 5.48 3d3mB1 VAL 853 H -0.44 0.65 -0.21 -0.55 8.24 7.69 3d3mB1 VAL 853 HA -0.32 -0.00 0.38 -0.75 4.13 3.43 3d3mB1 VAL 853 HB -0.43 0.13 0.16 -0.04 2.12 1.95 3d3mB1 VAL 853 HG13 -0.16 -0.01 -0.09 -0.04 0.97 0.66 3d3mB1 VAL 853 HG23 -0.81 0.02 0.02 -0.04 0.95 0.13 3d3mB1 HIS 854 H -0.22 0.54 -0.12 -0.55 8.41 8.06 3d3mB1 HIS 854 HA -0.01 0.01 0.45 -0.75 4.63 4.34 3d3mB1 HIS 854 HB2 -0.28 0.08 0.21 -0.04 3.26 3.23 3d3mB1 HIS 854 HB3 -0.03 -0.03 -0.10 -0.04 3.20 2.99 3d3mB1 HIS 854 HD2 -0.07 -0.04 0.02 -0.04 6.97 6.84 3d3mB1 HIS 854 HE1 -0.26 0.01 -0.04 -0.04 7.75 7.42 3d3mB1 PHE 855 H 0.19 0.72 -0.09 -0.55 8.34 8.61 3d3mB1 PHE 855 HA 0.13 0.00 0.44 -0.75 4.62 4.43 3d3mB1 PHE 855 HB2 0.25 0.14 0.14 -0.04 3.15 3.64 3d3mB1 PHE 855 HB3 0.11 -0.13 -0.10 -0.04 3.06 2.89 3d3mB1 PHE 855 HD2 -0.01 -0.05 -0.11 -0.04 7.28 7.07 3d3mB1 PHE 855 HE2 0.06 -0.00 -0.11 -0.04 7.38 7.29 3d3mB1 PHE 855 HZ 0.07 0.00 -0.08 -0.04 7.32 7.27 3d3mB1 TYR 856 H 0.54 0.66 -0.16 -0.55 8.29 8.78 3d3mB1 TYR 856 HA 0.44 0.17 0.77 -0.75 4.56 5.18 3d3mB1 TYR 856 HB2 0.42 -0.01 0.07 -0.04 3.06 3.49 3d3mB1 TYR 856 HB3 0.38 0.08 0.11 -0.04 2.98 3.51 3d3mB1 TYR 856 HD2 0.51 0.04 -0.04 -0.04 7.15 7.63 3d3mB1 TYR 856 HE2 0.27 -0.09 0.01 -0.04 6.85 7.00 3d3mB1 ASP 857 H 0.28 0.83 0.06 -0.55 8.40 9.02 3d3mB1 ASP 857 HA 0.03 0.00 0.48 -0.75 4.63 4.39 3d3mB1 ASP 857 HB2 0.15 0.05 0.20 -0.04 2.71 3.07 3d3mB1 ASP 857 HB3 0.09 -0.06 0.05 -0.04 2.70 2.74 3d3mB1 MET 858 H 0.16 0.52 -0.34 -0.55 8.47 8.27 3d3mB1 MET 858 HA 0.04 0.06 0.18 -0.75 4.52 4.04 3d3mB1 MET 858 HB2 0.15 0.05 0.06 -0.04 2.15 2.37 3d3mB1 MET 858 HB3 0.05 -0.05 0.04 -0.04 2.03 2.04 3d3mB1 MET 858 HG2 0.02 -0.03 -0.03 -0.04 2.63 2.54 3d3mB1 MET 858 HG3 0.08 -0.00 -0.00 -0.04 2.56 2.59 3d3mB1 MET 858 HE3 -0.29 0.01 -0.01 -0.04 2.10 1.77 3d3mB1 GLU 859 H 0.05 0.35 -0.82 -0.55 8.60 7.63 3d3mB1 GLU 859 HA 0.04 0.04 0.24 -0.75 4.29 3.85 3d3mB1 GLU 859 HB2 0.00 0.15 0.01 -0.04 2.09 2.21 3d3mB1 GLU 859 HB3 0.01 -0.14 0.14 -0.04 1.99 1.97 3d3mB1 GLU 859 HG2 -0.07 -0.01 0.01 -0.04 2.34 2.24 3d3mB1 GLU 859 HG3 -0.04 0.17 -0.22 -0.04 2.34 2.21 3d3mB1 ILE 860 H 0.09 0.41 -0.14 -0.55 8.25 8.06 3d3mB1 ILE 860 HA -0.03 0.14 0.75 -0.75 4.18 4.29 3d3mB1 ILE 860 HB -0.15 -0.05 0.06 -0.04 1.89 1.71 3d3mB1 ILE 860 HG12 -0.03 0.04 -0.06 -0.04 1.49 1.40 3d3mB1 ILE 860 HG13 0.04 0.03 -0.23 -0.04 1.21 1.02 3d3mB1 ILE 860 HG23 -0.35 -0.03 -0.14 -0.04 0.93 0.37 3d3mB1 ILE 860 HD13 0.08 -0.01 -0.08 -0.04 0.88 0.82 3d3mB1 ILE 861 H 0.11 0.51 -0.02 -0.55 8.25 8.30 3d3mB1 ILE 861 HA -0.10 0.12 0.79 -0.75 4.18 4.23 3d3mB1 ILE 861 HB -0.20 0.00 -0.14 -0.04 1.89 1.51 3d3mB1 ILE 861 HG12 -0.45 -0.05 -0.40 -0.04 1.49 0.54 3d3mB1 ILE 861 HG13 -0.35 -0.00 -0.16 -0.04 1.21 0.66 3d3mB1 ILE 861 HG23 -0.82 0.00 -0.15 -0.04 0.93 -0.08 3d3mB1 ILE 861 HD13 -0.32 0.06 -0.06 -0.04 0.88 0.51 3d3mB1 GLU 862 H 0.02 0.09 0.06 -0.55 8.60 8.22 3d3mB1 GLU 862 HA 0.25 0.25 0.60 -0.75 4.29 4.64 3d3mB1 GLU 862 HB2 0.07 -0.06 0.07 -0.04 2.09 2.13 3d3mB1 GLU 862 HB3 0.11 -0.11 -0.00 -0.04 1.99 1.95 3d3mB1 GLU 862 HG2 0.09 0.06 0.02 -0.04 2.34 2.47 3d3mB1 GLU 862 HG3 0.09 0.10 -0.16 -0.04 2.34 2.34 3d3mB1 GLU 863 H 0.33 0.25 0.15 -0.55 8.60 8.79 3d3mB1 GLU 863 HA 0.35 0.11 0.32 -0.75 4.29 4.32 3d3mB1 GLU 863 HB2 0.18 0.12 0.13 -0.04 2.09 2.48 3d3mB1 GLU 863 HB3 0.12 -0.07 0.11 -0.04 1.99 2.12 3d3mB1 GLU 863 HG2 0.05 -0.06 -0.35 -0.04 2.34 1.93 3d3mB1 GLU 863 HG3 -0.02 0.01 -0.06 -0.04 2.34 2.23 3d3mB1 GLU 864 H 0.12 0.11 -0.19 -0.55 8.60 8.09 3d3mB1 GLU 864 HA 0.09 0.09 0.35 -0.75 4.29 4.06 3d3mB1 GLU 864 HB2 0.06 -0.05 0.02 -0.04 2.09 2.08 3d3mB1 GLU 864 HB3 0.06 0.02 -0.01 -0.04 1.99 2.01 3d3mB1 GLU 864 HG2 0.04 0.04 0.02 -0.04 2.34 2.39 3d3mB1 GLU 864 HG3 0.05 0.06 0.03 -0.04 2.34 2.43 3d3mB1 ALA 865 H 0.08 0.29 -0.34 -0.55 8.40 7.89 3d3mB1 ALA 865 HA 0.06 0.03 0.32 -0.75 4.34 4.00 3d3mB1 ALA 865 HB3 -0.10 0.02 -0.02 -0.04 1.41 1.27 3d3mB1 PHE 866 H 0.08 0.37 -0.11 -0.55 8.34 8.12 3d3mB1 PHE 866 HA 0.10 0.02 0.40 -0.75 4.62 4.38 3d3mB1 PHE 866 HB2 0.11 0.13 0.08 -0.04 3.15 3.43 3d3mB1 PHE 866 HB3 0.23 0.00 -0.09 -0.04 3.06 3.17 3d3mB1 PHE 866 HD2 -0.04 -0.03 -0.22 -0.04 7.28 6.95 3d3mB1 PHE 866 HE2 -0.51 0.08 -0.11 -0.04 7.38 6.79 3d3mB1 PHE 866 HZ 0.10 0.04 -0.02 -0.04 7.32 7.40 3d3mB1 LEU 867 H 0.25 0.51 -0.25 -0.55 8.37 8.33 3d3mB1 LEU 867 HA 0.22 0.05 0.45 -0.75 4.35 4.31 3d3mB1 LEU 867 HB2 0.10 0.02 0.09 -0.04 1.64 1.81 3d3mB1 LEU 867 HB3 0.09 -0.02 0.04 -0.04 1.64 1.70 3d3mB1 LEU 867 HG 0.13 0.17 0.01 -0.04 1.64 1.91 3d3mB1 LEU 867 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.79 3d3mB1 LEU 867 HD23 0.06 0.00 -0.10 -0.04 0.89 0.81 3d3mB1 ALA 868 H 0.15 0.61 -0.00 -0.55 8.40 8.61 3d3mB1 ALA 868 HA 0.10 0.01 0.41 -0.75 4.34 4.10 3d3mB1 ALA 868 HB3 0.11 -0.00 0.09 -0.04 1.41 1.56 3d3mB1 TRP 869 H 0.32 0.67 -0.16 -0.55 7.97 8.26 3d3mB1 TRP 869 HA 0.01 -0.04 0.41 -0.75 4.62 4.25 3d3mB1 TRP 869 HB2 -0.14 -0.07 0.09 -0.04 3.23 3.07 3d3mB1 TRP 869 HB3 0.03 0.16 0.14 -0.04 3.23 3.52 3d3mB1 TRP 869 HD1 -1.25 -0.03 -0.06 -0.04 7.22 5.84 3d3mB1 TRP 869 HE1 -0.55 -0.03 -0.17 -0.04 10.20 9.41 3d3mB1 TRP 869 HE3 0.30 0.15 -0.08 -0.04 7.59 7.91 3d3mB1 TRP 869 HZ2 0.15 -0.04 -0.10 -0.04 7.44 7.41 3d3mB1 TRP 869 HZ3 0.30 -0.04 -0.12 -0.04 7.13 7.23 3d3mB1 TRP 869 HH2 0.10 -0.05 -0.27 -0.04 7.19 6.92 3d3mB1 LYS 870 H 0.38 0.47 -0.21 -0.55 8.42 8.50 3d3mB1 LYS 870 HA -0.38 -0.03 0.38 -0.75 4.32 3.54 3d3mB1 LYS 870 HB2 0.35 -0.01 0.10 -0.04 1.87 2.28 3d3mB1 LYS 870 HB3 0.15 0.22 0.17 -0.04 1.79 2.29 3d3mB1 LYS 870 HG2 0.03 0.01 -0.20 -0.04 1.46 1.26 3d3mB1 LYS 870 HG3 0.08 -0.07 0.00 -0.04 1.46 1.44 3d3mB1 LYS 870 HD2 0.16 -0.05 -0.05 -0.04 1.69 1.70 3d3mB1 LYS 870 HD3 0.12 0.02 -0.03 -0.04 1.68 1.75 3d3mB1 LYS 870 HE2 0.05 -0.00 -0.06 -0.04 2.99 2.93 3d3mB1 LYS 870 HE3 0.05 -0.01 -0.06 -0.04 2.99 2.92 3d3mB1 GLU 871 H 0.03 0.33 -0.31 -0.55 8.60 8.10 3d3mB1 GLU 871 HA -0.02 0.04 0.31 -0.75 4.29 3.86 3d3mB1 GLU 871 HB2 0.04 0.05 0.08 -0.04 2.09 2.22 3d3mB1 GLU 871 HB3 0.02 -0.09 0.07 -0.04 1.99 1.95 3d3mB1 GLU 871 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.24 3d3mB1 GLU 871 HG3 0.04 0.04 -0.03 -0.04 2.34 2.35 3d3mB1 ASP 872 H -0.06 0.35 -0.36 -0.55 8.40 7.79 3d3mB1 ASP 872 HA 0.04 -0.10 0.35 -0.75 4.63 4.17 3d3mB1 ASP 872 HB2 0.13 0.08 0.09 -0.04 2.71 2.96 3d3mB1 ASP 872 HB3 0.10 0.16 0.15 -0.04 2.70 3.07 3d3mB1 ILE 873 H 0.03 -0.09 0.30 -0.55 8.25 7.94 3d3mB1 ILE 873 HA 0.02 0.27 0.72 -0.75 4.18 4.43 3d3mB1 ILE 873 HB -0.01 0.03 0.11 -0.04 1.89 1.99 3d3mB1 ILE 873 HG12 -0.00 -0.04 -0.03 -0.04 1.49 1.37 3d3mB1 ILE 873 HG13 -0.00 0.00 -0.32 -0.04 1.21 0.85 3d3mB1 ILE 873 HG23 -0.00 0.02 -0.03 -0.04 0.93 0.88 3d3mB1 ILE 873 HD13 -0.01 0.01 0.04 -0.04 0.88 0.87 3d3mB1 THR 874 H 0.04 -0.13 0.20 -0.55 8.28 7.84 3d3mB1 THR 874 HA 0.00 0.05 0.18 -0.75 4.39 3.86 3d3mB1 THR 874 HB 0.02 0.02 0.05 -0.04 4.32 4.37 3d3mB1 THR 874 HG23 0.03 -0.01 0.09 -0.04 1.22 1.30 3d3mB1 GLN 875 H 0.04 -0.03 -0.21 -0.55 8.47 7.72 3d3mB1 GLN 875 HA -0.15 0.03 0.61 -0.75 4.36 4.10 3d3mB1 GLN 875 HB2 -0.44 0.05 -0.08 -0.04 2.15 1.63 3d3mB1 GLN 875 HB3 -0.15 -0.01 -0.02 -0.04 2.02 1.81 3d3mB1 GLN 875 HG2 0.09 -0.11 -0.03 -0.04 2.40 2.31 3d3mB1 GLN 875 HG3 0.25 0.03 -0.06 -0.04 2.39 2.57 3d3mB1 GLN 875 HE21 0.06 -0.02 -0.05 -0.04 6.97 6.93 3d3mB1 GLN 875 HE22 -0.03 0.06 -0.05 -0.04 7.69 7.62 3d3mB1 GLU 876 H -0.31 0.13 0.03 -0.55 8.60 7.90 3d3mB1 GLU 876 HA -0.07 0.17 0.38 -0.75 4.29 4.02 3d3mB1 GLU 876 HB2 -0.14 -0.04 0.14 -0.04 2.09 2.01 3d3mB1 GLU 876 HB3 -0.09 -0.06 0.06 -0.04 1.99 1.86 3d3mB1 GLU 876 HG2 -0.03 -0.04 0.13 -0.04 2.34 2.35 3d3mB1 GLU 876 HG3 -0.06 0.40 -0.38 -0.04 2.34 2.26 3d3mB1 PHE 877 H 0.09 0.17 -0.07 -0.55 8.34 7.98 3d3mB1 PHE 877 HA -0.07 0.14 0.67 -0.75 4.62 4.60 3d3mB1 PHE 877 HB2 0.06 -0.02 0.02 -0.04 3.15 3.18 3d3mB1 PHE 877 HB3 0.06 0.10 0.02 -0.04 3.06 3.19 3d3mB1 PHE 877 HD2 -0.51 0.02 -0.06 -0.04 7.28 6.69 3d3mB1 PHE 877 HE2 -0.22 -0.02 -0.05 -0.04 7.38 7.04 3d3mB1 PHE 877 HZ -0.05 -0.03 -0.05 -0.04 7.32 7.16 3d3mB1 PRO 878 HA -0.11 0.01 0.42 -0.51 4.44 4.25 3d3mB1 PRO 878 HB2 -1.49 0.04 -0.09 -0.04 2.28 0.70 3d3mB1 PRO 878 HB3 -0.35 0.04 0.08 -0.04 2.02 1.76 3d3mB1 PRO 878 HG2 -0.50 0.03 0.01 -0.04 2.03 1.53 3d3mB1 PRO 878 HG3 -0.30 0.08 0.04 -0.04 2.03 1.80 3d3mB1 PRO 878 HD2 0.13 0.07 0.18 -0.04 3.68 4.02 3d3mB1 PRO 878 HD3 -0.05 0.16 0.15 -0.04 3.65 3.87 3d3mB1 GLY 879 H 0.02 0.10 0.17 -0.55 8.43 8.17 3d3mB1 GLY 879 HA2 0.39 -0.02 0.31 -0.51 4.01 4.18 3d3mB1 GLY 879 HA3 0.44 0.23 0.39 -0.51 4.01 4.55 3d3mB1 LYS 880 H 0.16 0.19 -0.11 -0.55 8.42 8.11 3d3mB1 LYS 880 HA 0.26 0.11 0.31 -0.75 4.32 4.25 3d3mB1 LYS 880 HB2 0.17 0.11 0.07 -0.04 1.87 2.17 3d3mB1 LYS 880 HB3 0.06 -0.05 0.09 -0.04 1.79 1.85 3d3mB1 LYS 880 HG2 -0.07 0.16 0.02 -0.04 1.46 1.53 3d3mB1 LYS 880 HG3 -0.09 -0.08 -0.12 -0.04 1.46 1.13 3d3mB1 LYS 880 HD2 -0.14 -0.14 0.05 -0.04 1.69 1.41 3d3mB1 LYS 880 HD3 0.07 -0.02 -0.02 -0.04 1.68 1.67 3d3mB1 LYS 880 HE2 -0.83 -0.01 0.03 -0.04 2.99 2.14 3d3mB1 LYS 880 HE3 -2.41 -0.09 -0.09 -0.04 2.99 0.36 3d3mB1 GLY 881 H 0.09 0.05 -0.12 -0.55 8.43 7.90 3d3mB1 GLY 881 HA2 0.03 0.14 0.33 -0.51 4.01 4.00 3d3mB1 GLY 881 HA3 0.04 0.06 0.29 -0.51 4.01 3.89 3d3mB1 LYS 882 H 0.06 0.07 -0.15 -0.55 8.42 7.86 3d3mB1 LYS 882 HA -0.01 0.09 0.44 -0.75 4.32 4.09 3d3mB1 LYS 882 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 3d3mB1 LYS 882 HB3 -0.42 0.08 -0.04 -0.04 1.79 1.37 3d3mB1 LYS 882 HG2 -0.32 -0.01 -0.06 -0.04 1.46 1.03 3d3mB1 LYS 882 HG3 -0.07 -0.02 0.07 -0.04 1.46 1.39 3d3mB1 LYS 882 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 3d3mB1 LYS 882 HD3 0.18 0.04 -0.06 -0.04 1.68 1.79 3d3mB1 LYS 882 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 3d3mB1 LYS 882 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 3d3mB1 ALA 883 H 0.02 0.47 -0.26 -0.55 8.40 8.09 3d3mB1 ALA 883 HA -0.23 -0.02 0.46 -0.75 4.34 3.80 3d3mB1 ALA 883 HB3 0.40 0.04 0.06 -0.04 1.41 1.87 3d3mB1 LEU 884 H 0.12 0.63 -0.08 -0.55 8.37 8.49 3d3mB1 LEU 884 HA 0.21 -0.04 0.44 -0.75 4.35 4.21 3d3mB1 LEU 884 HB2 0.06 0.08 0.14 -0.04 1.64 1.88 3d3mB1 LEU 884 HB3 0.08 -0.07 0.07 -0.04 1.64 1.67 3d3mB1 LEU 884 HG -0.12 0.10 0.09 -0.04 1.64 1.67 3d3mB1 LEU 884 HD13 -0.08 0.01 0.01 -0.04 0.93 0.84 3d3mB1 LEU 884 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.83 3d3mB1 PHE 885 H 0.17 0.50 -0.17 -0.55 8.34 8.28 3d3mB1 PHE 885 HA -0.01 -0.02 0.47 -0.75 4.62 4.30 3d3mB1 PHE 885 HB2 -0.04 0.00 0.15 -0.04 3.15 3.23 3d3mB1 PHE 885 HB3 -0.09 0.21 0.18 -0.04 3.06 3.32 3d3mB1 PHE 885 HD2 -0.05 0.02 0.00 -0.04 7.28 7.21 3d3mB1 PHE 885 HE2 -0.02 -0.01 -0.00 -0.04 7.38 7.30 3d3mB1 PHE 885 HZ -0.02 -0.01 -0.00 -0.04 7.32 7.25 3d3mB1 GLN 886 H -0.05 0.44 -0.33 -0.55 8.47 7.98 3d3mB1 GLN 886 HA -0.38 0.08 0.60 -0.75 4.36 3.90 3d3mB1 GLN 886 HB2 -0.18 0.18 0.14 -0.04 2.15 2.24 3d3mB1 GLN 886 HB3 -0.19 -0.19 0.04 -0.04 2.02 1.64 3d3mB1 GLN 886 HG2 -0.09 -0.06 0.03 -0.04 2.40 2.23 3d3mB1 GLN 886 HG3 -0.01 0.10 0.02 -0.04 2.39 2.46 3d3mB1 GLN 886 HE21 -1.24 -0.07 -0.14 -0.04 6.97 5.48 3d3mB1 GLN 886 HE22 -0.56 0.31 -0.22 -0.04 7.69 7.17 3d3mB1 VAL 887 H -0.05 0.37 -0.06 -0.55 8.24 7.95 3d3mB1 VAL 887 HA -0.09 0.22 1.07 -0.75 4.13 4.58 3d3mB1 VAL 887 HB -0.08 -0.06 0.06 -0.04 2.12 2.00 3d3mB1 VAL 887 HG13 -0.92 0.01 -0.23 -0.04 0.97 -0.21 3d3mB1 VAL 887 HG23 0.12 0.07 -0.13 -0.04 0.95 0.97 3d3mB1 ASN 888 H 0.02 0.59 0.00 -0.55 8.53 8.60 3d3mB1 ASN 888 HA 0.15 0.02 0.29 -0.75 4.76 4.48 3d3mB1 ASN 888 HB2 0.04 0.21 0.14 -0.04 2.88 3.23 3d3mB1 ASN 888 HB3 0.05 -0.02 -0.08 -0.04 2.79 2.70 3d3mB1 ASN 888 HD21 0.06 -0.01 -0.05 -0.04 7.03 7.00 3d3mB1 ASN 888 HD22 0.08 0.03 -0.12 -0.04 7.74 7.68 3d3mB1 GLN 889 H 0.01 0.21 -0.22 -0.55 8.47 7.93 3d3mB1 GLN 889 HA 0.05 0.07 0.39 -0.75 4.36 4.12 3d3mB1 GLN 889 HB2 -0.02 0.04 0.07 -0.04 2.15 2.20 3d3mB1 GLN 889 HB3 0.02 0.02 -0.00 -0.04 2.02 2.02 3d3mB1 GLN 889 HG2 0.03 -0.00 0.05 -0.04 2.40 2.43 3d3mB1 GLN 889 HG3 -0.00 0.02 -0.01 -0.04 2.39 2.36 3d3mB1 GLN 889 HE21 0.06 0.02 -0.05 -0.04 6.97 6.96 3d3mB1 GLN 889 HE22 0.05 0.01 -0.01 -0.04 7.69 7.69 3d3mB1 TRP 890 H 0.23 0.19 -0.30 -0.55 7.97 7.55 3d3mB1 TRP 890 HA 0.04 0.06 0.41 -0.75 4.62 4.38 3d3mB1 TRP 890 HB2 -0.11 -0.02 0.07 -0.04 3.23 3.13 3d3mB1 TRP 890 HB3 -0.04 0.10 0.11 -0.04 3.23 3.36 3d3mB1 TRP 890 HD1 -0.42 0.00 -0.01 -0.04 7.22 6.75 3d3mB1 TRP 890 HE1 -0.41 0.02 -0.03 -0.04 10.20 9.74 3d3mB1 TRP 890 HE3 0.06 0.06 -0.21 -0.04 7.59 7.46 3d3mB1 TRP 890 HZ2 -0.22 0.02 -0.07 -0.04 7.44 7.14 3d3mB1 TRP 890 HZ3 -0.87 -0.03 -0.12 -0.04 7.13 6.07 3d3mB1 TRP 890 HH2 -1.41 0.00 -0.11 -0.04 7.19 5.63 3d3mB1 LEU 891 H 0.30 0.59 -0.09 -0.55 8.37 8.63 3d3mB1 LEU 891 HA -0.15 -0.01 0.39 -0.75 4.35 3.83 3d3mB1 LEU 891 HB2 0.19 0.11 0.09 -0.04 1.64 1.99 3d3mB1 LEU 891 HB3 0.16 -0.04 -0.03 -0.04 1.64 1.69 3d3mB1 LEU 891 HG 0.54 0.10 -0.05 -0.04 1.64 2.19 3d3mB1 LEU 891 HD13 0.56 -0.01 -0.11 -0.04 0.93 1.33 3d3mB1 LEU 891 HD23 0.56 -0.01 -0.12 -0.04 0.89 1.28 3d3mB1 THR 892 H 0.06 0.54 -0.21 -0.55 8.28 8.12 3d3mB1 THR 892 HA -0.03 -0.03 0.39 -0.75 4.39 3.97 3d3mB1 THR 892 HB 0.04 0.10 0.13 -0.04 4.32 4.55 3d3mB1 THR 892 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 3d3mB1 TRP 893 H 0.11 0.46 -0.12 -0.55 7.97 7.88 3d3mB1 TRP 893 HA -0.15 0.00 0.41 -0.75 4.62 4.12 3d3mB1 TRP 893 HB2 -0.13 -0.07 0.10 -0.04 3.23 3.08 3d3mB1 TRP 893 HB3 -0.36 0.07 0.19 -0.04 3.23 3.08 3d3mB1 TRP 893 HD1 -0.08 -0.04 0.00 -0.04 7.22 7.07 3d3mB1 TRP 893 HE1 -0.04 -0.05 -0.03 -0.04 10.20 10.05 3d3mB1 TRP 893 HE3 -1.40 0.13 -0.04 -0.04 7.59 6.23 3d3mB1 TRP 893 HZ2 0.02 -0.03 -0.03 -0.04 7.44 7.36 3d3mB1 TRP 893 HZ3 -0.75 -0.05 -0.04 -0.04 7.13 6.24 3d3mB1 TRP 893 HH2 0.19 -0.02 -0.03 -0.04 7.19 7.29 3d3mB1 LEU 894 H -0.35 0.64 -0.10 -0.55 8.37 8.00 3d3mB1 LEU 894 HA -1.23 -0.05 0.46 -0.75 4.35 2.77 3d3mB1 LEU 894 HB2 -1.22 0.00 0.09 -0.04 1.64 0.46 3d3mB1 LEU 894 HB3 -0.49 0.13 0.12 -0.04 1.64 1.36 3d3mB1 LEU 894 HG -0.37 -0.04 -0.20 -0.04 1.64 0.99 3d3mB1 LEU 894 HD13 -0.86 -0.02 0.04 -0.04 0.93 0.05 3d3mB1 LEU 894 HD23 -0.51 -0.04 -0.05 -0.04 0.89 0.25 3d3mB1 GLU 895 H -0.26 0.47 -0.25 -0.55 8.60 8.02 3d3mB1 GLU 895 HA -0.18 -0.02 0.13 -0.75 4.29 3.46 3d3mB1 GLU 895 HB2 -0.09 0.03 0.04 -0.04 2.09 2.03 3d3mB1 GLU 895 HB3 -0.10 0.05 0.08 -0.04 1.99 1.98 3d3mB1 GLU 895 HG2 -0.07 -0.01 0.03 -0.04 2.34 2.25 3d3mB1 GLU 895 HG3 -0.06 -0.05 -0.00 -0.04 2.34 2.18