============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 3 1.000 -28.425 56.108 -49.745 -99.200 -91.000 PHE 15 1.000 -37.454 68.084 -31.716 -99.200 -91.000 TRP 19 1.040 -40.664 66.222 -21.095 -99.200 -91.000 TRP6 19 1.020 -40.854 63.892 -20.801 -99.200 -91.000 TRP 21 1.040 -46.853 71.217 -13.761 -99.200 -91.000 TRP6 21 1.020 -44.933 72.037 -12.676 -99.200 -91.000 PHE 42 1.000 -41.066 59.000 -17.628 -99.200 -91.000 TYR 43 0.840 -44.116 54.339 -24.048 -99.200 -91.000 TRP 51 1.040 -35.851 64.052 -22.051 -99.200 -91.000 TRP6 51 1.020 -36.617 66.158 -22.764 -99.200 -91.000 PHE 58 1.000 -46.999 69.099 2.894 -99.200 -91.000 TYR 70 0.840 -32.836 58.572 -13.366 -99.200 -91.000 PHE 78 1.000 -27.213 59.130 -39.898 -99.200 -91.000 PHE 79 1.000 -27.376 62.920 -32.833 -99.200 -91.000 TYR 86 0.840 -38.064 84.415 -30.542 -99.200 -91.000 HIS 101 0.900 -23.723 65.899 -34.184 -99.200 -91.000 TYR 103 0.840 -21.644 61.218 -31.629 -99.200 -91.000 TYR 109 0.840 -22.339 57.568 -50.708 -99.200 -91.000 TYR 116 0.840 -42.812 72.251 -52.324 -99.200 -91.000 PHE 120 1.000 -39.675 77.367 -45.036 -99.200 -91.000 TYR 130 0.840 -30.007 70.467 -52.228 -99.200 -91.000 PHE 134 1.000 -23.016 64.400 -46.844 -99.200 -91.000 PHE 146 1.000 -30.303 71.032 -45.969 -99.200 -91.000 HIS 156 0.900 -45.167 79.038 -42.501 -99.200 -91.000 TRP 169 1.040 -27.286 52.431 -37.664 -99.200 -91.000 TRP6 169 1.020 -25.098 51.806 -38.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hs0G1 ASP 715 HA 0.03 -0.05 0.19 -0.75 4.63 4.05 3hs0G1 ASP 715 HB2 0.03 0.01 0.05 -0.04 2.71 2.77 3hs0G1 ASP 715 HB3 0.04 0.01 0.05 -0.04 2.70 2.75 3hs0G1 GLY 716 H -0.03 0.18 0.04 -0.55 8.43 8.08 3hs0G1 GLY 716 HA2 -0.12 -0.01 0.41 -0.51 4.01 3.77 3hs0G1 GLY 716 HA3 -0.25 0.16 0.82 -0.51 4.01 4.23 3hs0G1 PHE 717 H 0.07 0.21 -0.52 -0.55 8.34 7.55 3hs0G1 PHE 717 HA -0.03 0.13 0.44 -0.75 4.62 4.41 3hs0G1 PHE 717 HB2 -0.01 0.05 -0.12 -0.04 3.15 3.03 3hs0G1 PHE 717 HB3 -0.02 0.04 -0.08 -0.04 3.06 2.95 3hs0G1 PHE 717 HD2 -0.03 0.04 -0.26 -0.04 7.28 7.00 3hs0G1 PHE 717 HE2 -0.04 0.04 -0.06 -0.04 7.38 7.28 3hs0G1 PHE 717 HZ -0.14 0.01 -0.26 -0.04 7.32 6.89 3hs0G1 ILE 718 H 0.18 0.14 0.04 -0.55 8.25 8.06 3hs0G1 ILE 718 HA 0.04 0.07 0.55 -0.75 4.18 4.09 3hs0G1 ILE 718 HB 0.08 -0.03 -0.00 -0.04 1.89 1.89 3hs0G1 ILE 718 HG12 0.03 0.09 0.07 -0.04 1.49 1.64 3hs0G1 ILE 718 HG13 0.02 -0.03 -0.06 -0.04 1.21 1.09 3hs0G1 ILE 718 HG23 0.04 0.02 -0.19 -0.04 0.93 0.76 3hs0G1 ILE 718 HD13 -0.02 0.03 -0.11 -0.04 0.88 0.73 3hs0G1 ALA 719 H 0.04 0.12 0.10 -0.55 8.40 8.11 3hs0G1 ALA 719 HA 0.04 0.08 0.32 -0.75 4.34 4.02 3hs0G1 ALA 719 HB3 0.02 0.01 0.06 -0.04 1.41 1.47 3hs0G1 ASP 720 H 0.02 0.16 0.13 -0.55 8.40 8.16 3hs0G1 ASP 720 HA 0.03 0.11 0.23 -0.75 4.63 4.24 3hs0G1 ASP 720 HB2 0.01 0.04 0.10 -0.04 2.71 2.81 3hs0G1 ASP 720 HB3 0.02 -0.06 0.10 -0.04 2.70 2.71 3hs0G1 SER 721 H 0.02 0.05 -0.19 -0.55 8.46 7.79 3hs0G1 SER 721 HA 0.02 0.09 0.29 -0.75 4.49 4.14 3hs0G1 SER 721 HB2 0.02 0.04 -0.02 -0.04 3.95 3.94 3hs0G1 SER 721 HB3 0.02 -0.00 0.05 -0.04 3.93 3.95 3hs0G1 ASP 722 H 0.03 0.49 -0.52 -0.55 8.40 7.85 3hs0G1 ASP 722 HA 0.03 0.05 0.49 -0.75 4.63 4.44 3hs0G1 ASP 722 HB2 0.03 0.21 0.03 -0.04 2.71 2.94 3hs0G1 ASP 722 HB3 0.03 -0.03 -0.04 -0.04 2.70 2.62 3hs0G1 ILE 723 H 0.04 0.60 -0.22 -0.55 8.25 8.12 3hs0G1 ILE 723 HA 0.07 0.05 0.60 -0.75 4.18 4.14 3hs0G1 ILE 723 HB 0.05 0.05 0.08 -0.04 1.89 2.03 3hs0G1 ILE 723 HG12 0.08 -0.04 -0.18 -0.04 1.49 1.31 3hs0G1 ILE 723 HG13 0.05 0.08 -0.20 -0.04 1.21 1.10 3hs0G1 ILE 723 HG23 0.09 -0.02 -0.32 -0.04 0.93 0.64 3hs0G1 ILE 723 HD13 0.06 0.00 -0.18 -0.04 0.88 0.73 3hs0G1 ILE 724 H 0.06 0.19 0.09 -0.55 8.25 8.04 3hs0G1 ILE 724 HA 0.03 0.15 0.87 -0.75 4.18 4.47 3hs0G1 ILE 724 HB 0.04 -0.03 0.12 -0.04 1.89 1.98 3hs0G1 ILE 724 HG12 0.02 0.07 -0.16 -0.04 1.49 1.38 3hs0G1 ILE 724 HG13 0.03 0.08 -0.10 -0.04 1.21 1.19 3hs0G1 ILE 724 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 3hs0G1 ILE 724 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 3hs0G1 SER 725 H 0.03 0.15 0.04 -0.55 8.46 8.13 3hs0G1 SER 725 HA 0.07 -0.01 0.39 -0.75 4.49 4.19 3hs0G1 SER 725 HB2 0.03 -0.01 -0.08 -0.04 3.95 3.84 3hs0G1 SER 725 HB3 0.05 0.02 -0.36 -0.04 3.93 3.60 3hs0G1 ARG 726 H 0.10 0.69 0.28 -0.55 8.46 8.98 3hs0G1 ARG 726 HA -0.01 0.05 0.71 -0.75 4.34 4.34 3hs0G1 ARG 726 HB2 0.26 0.05 0.26 -0.04 1.90 2.43 3hs0G1 ARG 726 HB3 0.21 -0.08 0.05 -0.04 1.80 1.94 3hs0G1 ARG 726 HG2 0.08 -0.02 0.09 -0.04 1.67 1.78 3hs0G1 ARG 726 HG3 0.10 0.02 0.19 -0.04 1.67 1.94 3hs0G1 ARG 726 HD2 0.15 0.35 0.12 -0.04 3.22 3.79 3hs0G1 ARG 726 HD3 0.08 -0.03 0.08 -0.04 3.22 3.31 3hs0G1 SER 727 H -0.31 -0.11 0.24 -0.55 8.46 7.73 3hs0G1 SER 727 HA -0.44 0.32 0.93 -0.75 4.49 4.55 3hs0G1 SER 727 HB2 -0.16 0.01 0.06 -0.04 3.95 3.83 3hs0G1 SER 727 HB3 -0.11 0.04 -0.24 -0.04 3.93 3.58 3hs0G1 ASP 728 H -0.50 -0.07 0.18 -0.55 8.40 7.47 3hs0G1 ASP 728 HA -0.30 0.17 0.46 -0.75 4.63 4.21 3hs0G1 ASP 728 HB2 -0.20 0.05 0.16 -0.04 2.71 2.68 3hs0G1 ASP 728 HB3 -0.20 -0.20 0.36 -0.04 2.70 2.62 3hs0G1 PHE 729 H -0.19 0.36 0.18 -0.55 8.34 8.13 3hs0G1 PHE 729 HA 0.12 0.14 0.91 -0.75 4.62 5.04 3hs0G1 PHE 729 HB2 0.04 0.02 0.18 -0.04 3.15 3.36 3hs0G1 PHE 729 HB3 0.06 0.04 0.03 -0.04 3.06 3.14 3hs0G1 PHE 729 HD2 0.03 0.01 -0.17 -0.04 7.28 7.10 3hs0G1 PHE 729 HE2 0.01 0.10 -0.31 -0.04 7.38 7.15 3hs0G1 PHE 729 HZ 0.01 0.07 -0.28 -0.04 7.32 7.08 3hs0G1 PRO 730 HA 0.14 0.07 0.60 -0.51 4.44 4.74 3hs0G1 PRO 730 HB2 0.19 0.04 -0.22 -0.04 2.28 2.25 3hs0G1 PRO 730 HB3 0.06 0.06 0.08 -0.04 2.02 2.18 3hs0G1 PRO 730 HG2 -0.60 0.00 -0.02 -0.04 2.03 1.37 3hs0G1 PRO 730 HG3 -0.17 0.01 -0.04 -0.04 2.03 1.79 3hs0G1 PRO 730 HD2 0.25 0.07 0.16 -0.04 3.68 4.12 3hs0G1 PRO 730 HD3 -0.01 0.33 -0.39 -0.04 3.65 3.53 3hs0G1 LYS 731 H 0.17 0.12 0.21 -0.55 8.42 8.37 3hs0G1 LYS 731 HA 0.29 0.14 0.65 -0.75 4.32 4.64 3hs0G1 LYS 731 HB2 0.12 -0.03 0.12 -0.04 1.87 2.04 3hs0G1 LYS 731 HB3 0.13 0.02 0.09 -0.04 1.79 1.99 3hs0G1 LYS 731 HG2 0.12 0.04 0.04 -0.04 1.46 1.62 3hs0G1 LYS 731 HG3 0.12 0.00 0.11 -0.04 1.46 1.65 3hs0G1 LYS 731 HD2 0.07 -0.02 0.05 -0.04 1.69 1.75 3hs0G1 LYS 731 HD3 0.07 0.00 0.04 -0.04 1.68 1.75 3hs0G1 LYS 731 HE2 0.07 -0.00 0.03 -0.04 2.99 3.05 3hs0G1 LYS 731 HE3 0.08 0.03 0.03 -0.04 2.99 3.10 3hs0G1 SER 732 H 0.21 0.12 0.05 -0.55 8.46 8.29 3hs0G1 SER 732 HA 0.24 0.19 0.61 -0.75 4.49 4.77 3hs0G1 SER 732 HB2 0.06 0.05 0.09 -0.04 3.95 4.11 3hs0G1 SER 732 HB3 0.08 0.03 -0.16 -0.04 3.93 3.84 3hs0G1 TRP 733 H -0.13 0.34 0.15 -0.55 7.97 7.77 3hs0G1 TRP 733 HA -0.01 0.09 0.50 -0.75 4.62 4.45 3hs0G1 TRP 733 HB2 -0.11 -0.15 0.18 -0.04 3.23 3.12 3hs0G1 TRP 733 HB3 -0.09 0.13 -0.05 -0.04 3.23 3.18 3hs0G1 TRP 733 HD1 -0.24 -0.05 -0.48 -0.04 7.22 6.40 3hs0G1 TRP 733 HE1 -3.08 0.06 -0.10 -0.04 10.20 7.03 3hs0G1 TRP 733 HE3 -0.16 -0.08 -0.01 -0.04 7.59 7.29 3hs0G1 TRP 733 HZ2 -1.79 0.01 -0.04 -0.04 7.44 5.58 3hs0G1 TRP 733 HZ3 0.02 0.06 -0.05 -0.04 7.13 7.12 3hs0G1 TRP 733 HH2 0.10 0.01 -0.12 -0.04 7.19 7.14 3hs0G1 LEU 734 H 0.33 0.16 0.12 -0.55 8.37 8.43 3hs0G1 LEU 734 HA 0.00 0.03 0.28 -0.75 4.35 3.92 3hs0G1 LEU 734 HB2 -0.96 -0.05 -0.17 -0.04 1.64 0.41 3hs0G1 LEU 734 HB3 -0.64 0.16 0.12 -0.04 1.64 1.24 3hs0G1 LEU 734 HG -0.37 -0.02 0.12 -0.04 1.64 1.33 3hs0G1 LEU 734 HD13 -0.31 0.00 -0.02 -0.04 0.93 0.57 3hs0G1 LEU 734 HD23 -0.98 0.01 -0.03 -0.04 0.89 -0.16 3hs0G1 TRP 735 H 0.25 0.00 -0.33 -0.55 7.97 7.34 3hs0G1 TRP 735 HA -0.10 0.15 0.49 -0.75 4.62 4.41 3hs0G1 TRP 735 HB2 -0.03 -0.01 -0.01 -0.04 3.23 3.14 3hs0G1 TRP 735 HB3 -0.02 -0.04 0.15 -0.04 3.23 3.29 3hs0G1 TRP 735 HD1 -0.01 -0.03 0.03 -0.04 7.22 7.16 3hs0G1 TRP 735 HE1 -0.01 -0.02 -0.03 -0.04 10.20 10.10 3hs0G1 TRP 735 HE3 -0.06 0.03 -0.03 -0.04 7.59 7.49 3hs0G1 TRP 735 HZ2 -0.02 -0.02 -0.03 -0.04 7.44 7.34 3hs0G1 TRP 735 HZ3 -0.04 0.01 -0.01 -0.04 7.13 7.06 3hs0G1 TRP 735 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.10 3hs0G1 LEU 736 H -0.23 0.50 0.28 -0.55 8.37 8.36 3hs0G1 LEU 736 HA -0.13 0.15 0.86 -0.75 4.35 4.48 3hs0G1 LEU 736 HB2 -0.15 0.04 -0.07 -0.04 1.64 1.42 3hs0G1 LEU 736 HB3 -0.09 0.01 -0.01 -0.04 1.64 1.50 3hs0G1 LEU 736 HG -0.02 -0.17 -0.67 -0.04 1.64 0.74 3hs0G1 LEU 736 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.76 3hs0G1 LEU 736 HD23 0.01 0.02 -0.07 -0.04 0.89 0.80 3hs0G1 THR 737 H -0.13 0.20 0.16 -0.55 8.28 7.96 3hs0G1 THR 737 HA -0.18 0.20 0.92 -0.75 4.39 4.58 3hs0G1 THR 737 HB -0.11 -0.04 0.09 -0.04 4.32 4.22 3hs0G1 THR 737 HG23 -0.08 -0.00 -0.09 -0.04 1.22 1.00 3hs0G1 LYS 738 H -0.10 0.22 0.16 -0.55 8.42 8.14 3hs0G1 LYS 738 HA -0.05 0.18 0.90 -0.75 4.32 4.59 3hs0G1 LYS 738 HB2 -0.06 -0.00 -0.02 -0.04 1.87 1.74 3hs0G1 LYS 738 HB3 -0.04 0.02 0.02 -0.04 1.79 1.75 3hs0G1 LYS 738 HG2 -0.08 -0.07 -0.36 -0.04 1.46 0.91 3hs0G1 LYS 738 HG3 -0.06 0.03 -0.10 -0.04 1.46 1.29 3hs0G1 LYS 738 HD2 -0.03 0.00 0.01 -0.04 1.69 1.64 3hs0G1 LYS 738 HD3 -0.04 0.11 -0.00 -0.04 1.68 1.71 3hs0G1 LYS 738 HE2 -0.05 -0.03 -0.12 -0.04 2.99 2.76 3hs0G1 LYS 738 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.87 3hs0G1 ASP 739 H -0.03 0.19 0.16 -0.55 8.40 8.17 3hs0G1 ASP 739 HA -0.03 0.20 0.98 -0.75 4.63 5.02 3hs0G1 ASP 739 HB2 -0.02 -0.02 0.09 -0.04 2.71 2.72 3hs0G1 ASP 739 HB3 -0.02 0.03 -0.08 -0.04 2.70 2.58 3hs0G1 LEU 740 H -0.03 0.21 0.07 -0.55 8.37 8.07 3hs0G1 LEU 740 HA -0.03 0.08 0.62 -0.75 4.35 4.27 3hs0G1 LEU 740 HB2 -0.04 0.01 0.20 -0.04 1.64 1.77 3hs0G1 LEU 740 HB3 -0.03 0.04 0.06 -0.04 1.64 1.67 3hs0G1 LEU 740 HG -0.04 -0.01 -0.02 -0.04 1.64 1.53 3hs0G1 LEU 740 HD13 -0.04 0.04 0.04 -0.04 0.93 0.94 3hs0G1 LEU 740 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.67 3hs0G1 THR 741 H -0.02 0.28 0.09 -0.55 8.28 8.08 3hs0G1 THR 741 HA -0.02 0.17 0.52 -0.75 4.39 4.30 3hs0G1 THR 741 HB -0.01 0.01 0.05 -0.04 4.32 4.31 3hs0G1 THR 741 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 3hs0G1 GLU 742 H -0.02 -0.04 -0.14 -0.55 8.60 7.85 3hs0G1 GLU 742 HA -0.01 0.03 0.27 -0.75 4.29 3.82 3hs0G1 GLU 742 HB2 -0.02 -0.06 -0.13 -0.04 2.09 1.84 3hs0G1 GLU 742 HB3 -0.01 0.06 0.07 -0.04 1.99 2.07 3hs0G1 GLU 742 HG2 -0.01 0.10 0.08 -0.04 2.34 2.46 3hs0G1 GLU 742 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 3hs0G1 GLU 743 H -0.01 0.04 0.15 -0.55 8.60 8.23 3hs0G1 GLU 743 HA -0.01 0.11 0.49 -0.75 4.29 4.12 3hs0G1 GLU 743 HB2 -0.01 -0.04 0.15 -0.04 2.09 2.15 3hs0G1 GLU 743 HB3 -0.01 -0.07 0.16 -0.04 1.99 2.02 3hs0G1 GLU 743 HG2 -0.01 -0.09 0.01 -0.04 2.34 2.21 3hs0G1 GLU 743 HG3 -0.01 0.38 -0.11 -0.04 2.34 2.56 3hs0G1 PRO 744 HA -0.02 0.10 0.10 -0.51 4.44 4.12 3hs0G1 PRO 744 HB2 -0.01 0.09 -0.07 -0.04 2.28 2.24 3hs0G1 PRO 744 HB3 -0.02 -0.10 -0.16 -0.04 2.02 1.70 3hs0G1 PRO 744 HG2 -0.02 0.02 0.02 -0.04 2.03 2.01 3hs0G1 PRO 744 HG3 -0.02 0.08 -0.03 -0.04 2.03 2.02 3hs0G1 PRO 744 HD2 -0.01 0.05 0.17 -0.04 3.68 3.85 3hs0G1 PRO 744 HD3 -0.02 0.24 0.22 -0.04 3.65 4.05 3hs0G1 ASN 745 H -0.01 -0.05 0.14 -0.55 8.53 8.06 3hs0G1 ASN 745 HA -0.01 0.31 0.88 -0.75 4.76 5.19 3hs0G1 ASN 745 HB2 -0.01 -0.14 0.26 -0.04 2.88 2.94 3hs0G1 ASN 745 HB3 -0.01 0.14 0.10 -0.04 2.79 2.99 3hs0G1 ASN 745 HD21 -0.01 0.04 -0.00 -0.04 7.03 7.01 3hs0G1 ASN 745 HD22 -0.01 0.06 0.05 -0.04 7.74 7.79 3hs0G1 SER 746 H -0.01 0.17 0.16 -0.55 8.46 8.24 3hs0G1 SER 746 HA -0.01 0.15 0.40 -0.75 4.49 4.28 3hs0G1 SER 746 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.98 3hs0G1 SER 746 HB3 -0.01 0.05 0.07 -0.04 3.93 4.01 3hs0G1 GLN 747 H -0.01 -0.01 -0.22 -0.55 8.47 7.68 3hs0G1 GLN 747 HA -0.01 0.25 0.68 -0.75 4.36 4.53 3hs0G1 GLN 747 HB2 -0.01 -0.04 -0.00 -0.04 2.15 2.06 3hs0G1 GLN 747 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 3hs0G1 GLN 747 HG2 -0.01 0.07 -0.06 -0.04 2.40 2.37 3hs0G1 GLN 747 HG3 -0.01 -0.15 -0.18 -0.04 2.39 2.02 3hs0G1 GLN 747 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.94 3hs0G1 GLN 747 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 3hs0G1 GLY 748 H -0.01 0.31 -0.50 -0.55 8.43 7.67 3hs0G1 GLY 748 HA2 -0.02 0.07 0.22 -0.51 4.01 3.77 3hs0G1 GLY 748 HA3 -0.02 0.11 0.32 -0.51 4.01 3.91 3hs0G1 ILE 749 H -0.01 -0.12 -0.06 -0.55 8.25 7.51 3hs0G1 ILE 749 HA -0.02 0.26 0.94 -0.75 4.18 4.61 3hs0G1 ILE 749 HB -0.01 -0.11 -0.02 -0.04 1.89 1.70 3hs0G1 ILE 749 HG12 -0.01 0.00 -0.48 -0.04 1.49 0.96 3hs0G1 ILE 749 HG13 -0.01 -0.01 -0.13 -0.04 1.21 1.02 3hs0G1 ILE 749 HG23 -0.02 0.01 -0.22 -0.04 0.93 0.66 3hs0G1 ILE 749 HD13 -0.02 0.10 -0.11 -0.04 0.88 0.82 3hs0G1 SER 750 H -0.02 0.22 0.06 -0.55 8.46 8.17 3hs0G1 SER 750 HA -0.02 0.20 0.60 -0.75 4.49 4.52 3hs0G1 SER 750 HB2 -0.03 -0.07 0.01 -0.04 3.95 3.82 3hs0G1 SER 750 HB3 -0.02 0.08 -0.27 -0.04 3.93 3.69 3hs0G1 SER 751 H -0.02 0.26 0.07 -0.55 8.46 8.22 3hs0G1 SER 751 HA -0.02 0.15 0.76 -0.75 4.49 4.63 3hs0G1 SER 751 HB2 -0.02 0.00 -0.09 -0.04 3.95 3.81 3hs0G1 SER 751 HB3 -0.02 0.00 0.07 -0.04 3.93 3.94 3hs0G1 LYS 752 H -0.03 0.23 0.08 -0.55 8.42 8.15 3hs0G1 LYS 752 HA -0.02 0.14 0.96 -0.75 4.32 4.65 3hs0G1 LYS 752 HB2 -0.02 -0.07 -0.12 -0.04 1.87 1.62 3hs0G1 LYS 752 HB3 -0.03 -0.00 0.07 -0.04 1.79 1.79 3hs0G1 LYS 752 HG2 -0.02 0.10 -0.28 -0.04 1.46 1.22 3hs0G1 LYS 752 HG3 -0.01 0.01 0.01 -0.04 1.46 1.42 3hs0G1 LYS 752 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 3hs0G1 LYS 752 HD3 -0.03 -0.07 -0.12 -0.04 1.68 1.43 3hs0G1 LYS 752 HE2 -0.01 0.03 0.01 -0.04 2.99 2.97 3hs0G1 LYS 752 HE3 -0.01 -0.03 0.05 -0.04 2.99 2.97 3hs0G1 THR 753 H -0.01 0.13 0.09 -0.55 8.28 7.94 3hs0G1 THR 753 HA -0.02 0.08 0.55 -0.75 4.39 4.25 3hs0G1 THR 753 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 3hs0G1 THR 753 HG23 -0.00 -0.01 -0.20 -0.04 1.22 0.96 3hs0G1 MET 754 H 0.01 0.21 0.13 -0.55 8.47 8.27 3hs0G1 MET 754 HA 0.04 0.09 0.76 -0.75 4.52 4.66 3hs0G1 MET 754 HB2 0.01 0.08 -0.20 -0.04 2.15 2.00 3hs0G1 MET 754 HB3 0.03 -0.01 -0.00 -0.04 2.03 2.01 3hs0G1 MET 754 HG2 0.19 -0.01 -0.43 -0.04 2.63 2.33 3hs0G1 MET 754 HG3 0.07 0.02 -0.07 -0.04 2.56 2.54 3hs0G1 MET 754 HE3 -0.18 0.00 -0.11 -0.04 2.10 1.77 3hs0G1 SER 755 H 0.08 0.17 0.13 -0.55 8.46 8.30 3hs0G1 SER 755 HA 0.01 0.19 0.91 -0.75 4.49 4.85 3hs0G1 SER 755 HB2 0.06 -0.01 0.05 -0.04 3.95 4.02 3hs0G1 SER 755 HB3 -0.01 0.04 0.03 -0.04 3.93 3.94 3hs0G1 PHE 756 H -0.26 0.33 0.23 -0.55 8.34 8.08 3hs0G1 PHE 756 HA 0.17 0.07 0.41 -0.75 4.62 4.51 3hs0G1 PHE 756 HB2 0.18 -0.01 0.11 -0.04 3.15 3.39 3hs0G1 PHE 756 HB3 0.08 0.14 -0.11 -0.04 3.06 3.12 3hs0G1 PHE 756 HD2 0.19 0.07 -0.40 -0.04 7.28 7.10 3hs0G1 PHE 756 HE2 0.10 0.00 -0.13 -0.04 7.38 7.30 3hs0G1 PHE 756 HZ 0.01 -0.00 -0.10 -0.04 7.32 7.19 3hs0G1 TYR 757 H 0.48 0.16 0.15 -0.55 8.29 8.53 3hs0G1 TYR 757 HA -0.02 0.17 0.99 -0.75 4.56 4.95 3hs0G1 TYR 757 HB2 0.05 -0.04 0.10 -0.04 3.06 3.13 3hs0G1 TYR 757 HB3 0.01 0.15 0.04 -0.04 2.98 3.13 3hs0G1 TYR 757 HD2 0.03 -0.03 -0.07 -0.04 7.15 7.03 3hs0G1 TYR 757 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.77 3hs0G1 LEU 758 H 0.08 0.11 0.16 -0.55 8.37 8.18 3hs0G1 LEU 758 HA 0.14 0.03 0.47 -0.75 4.35 4.24 3hs0G1 LEU 758 HB2 0.14 0.03 0.09 -0.04 1.64 1.86 3hs0G1 LEU 758 HB3 0.31 0.07 0.08 -0.04 1.64 2.06 3hs0G1 LEU 758 HG 0.07 -0.03 0.04 -0.04 1.64 1.68 3hs0G1 LEU 758 HD13 0.23 0.01 -0.02 -0.04 0.93 1.11 3hs0G1 LEU 758 HD23 0.49 -0.00 -0.08 -0.04 0.89 1.26 3hs0G1 ARG 759 H -0.58 0.05 0.13 -0.55 8.46 7.50 3hs0G1 ARG 759 HA -0.24 0.13 0.70 -0.75 4.34 4.18 3hs0G1 ARG 759 HB2 -0.19 -0.00 0.16 -0.04 1.90 1.82 3hs0G1 ARG 759 HB3 -0.26 0.06 0.32 -0.04 1.80 1.87 3hs0G1 ARG 759 HG2 -2.46 -0.03 0.06 -0.04 1.67 -0.81 3hs0G1 ARG 759 HG3 -1.33 0.02 0.03 -0.04 1.67 0.35 3hs0G1 ARG 759 HD2 -0.41 -0.02 0.05 -0.04 3.22 2.80 3hs0G1 ARG 759 HD3 -0.56 0.08 -0.15 -0.04 3.22 2.54 3hs0G1 ASP 760 H -0.02 0.37 0.30 -0.55 8.40 8.50 3hs0G1 ASP 760 HA 0.09 0.21 0.46 -0.75 4.63 4.63 3hs0G1 ASP 760 HB2 -0.22 -0.06 0.12 -0.04 2.71 2.50 3hs0G1 ASP 760 HB3 0.07 0.02 0.08 -0.04 2.70 2.84 3hs0G1 SER 761 H 0.41 0.07 -0.10 -0.55 8.46 8.29 3hs0G1 SER 761 HA 0.19 -0.01 0.23 -0.75 4.49 4.15 3hs0G1 SER 761 HB2 0.20 -0.04 -0.02 -0.04 3.95 4.04 3hs0G1 SER 761 HB3 -0.28 0.04 -0.18 -0.04 3.93 3.47 3hs0G1 ILE 762 H -0.18 0.12 0.12 -0.55 8.25 7.77 3hs0G1 ILE 762 HA -0.21 0.15 0.79 -0.75 4.18 4.15 3hs0G1 ILE 762 HB -0.42 -0.03 0.21 -0.04 1.89 1.60 3hs0G1 ILE 762 HG12 -0.24 -0.02 -0.07 -0.04 1.49 1.11 3hs0G1 ILE 762 HG13 -0.14 0.12 -0.05 -0.04 1.21 1.10 3hs0G1 ILE 762 HG23 -0.82 0.02 -0.04 -0.04 0.93 0.05 3hs0G1 ILE 762 HD13 -0.51 -0.02 0.02 -0.04 0.88 0.33 3hs0G1 THR 763 H -0.31 0.38 0.17 -0.55 8.28 7.97 3hs0G1 THR 763 HA -0.27 0.09 0.60 -0.75 4.39 4.05 3hs0G1 THR 763 HB -0.73 -0.03 -0.35 -0.04 4.32 3.18 3hs0G1 THR 763 HG23 -0.33 0.04 0.09 -0.04 1.22 0.98 3hs0G1 THR 764 H -0.27 0.20 0.14 -0.55 8.28 7.80 3hs0G1 THR 764 HA -0.16 0.29 1.16 -0.75 4.39 4.93 3hs0G1 THR 764 HB -0.10 -0.04 0.11 -0.04 4.32 4.25 3hs0G1 THR 764 HG23 -0.04 0.01 -0.24 -0.04 1.22 0.91 3hs0G1 TRP 765 H 0.09 0.52 0.27 -0.55 7.97 8.31 3hs0G1 TRP 765 HA 0.11 0.14 0.80 -0.75 4.62 4.92 3hs0G1 TRP 765 HB2 0.18 -0.04 0.10 -0.04 3.23 3.42 3hs0G1 TRP 765 HB3 0.14 0.02 -0.04 -0.04 3.23 3.31 3hs0G1 TRP 765 HD1 0.28 -0.00 -0.06 -0.04 7.22 7.40 3hs0G1 TRP 765 HE1 0.18 0.07 -0.08 -0.04 10.20 10.34 3hs0G1 TRP 765 HE3 0.28 0.01 0.03 -0.04 7.59 7.87 3hs0G1 TRP 765 HZ2 0.03 -0.15 -0.04 -0.04 7.44 7.24 3hs0G1 TRP 765 HZ3 0.37 0.15 -0.08 -0.04 7.13 7.52 3hs0G1 TRP 765 HH2 0.16 0.17 0.00 -0.04 7.19 7.48 3hs0G1 VAL 766 H 0.29 0.23 0.13 -0.55 8.24 8.34 3hs0G1 VAL 766 HA 0.09 0.21 0.97 -0.75 4.13 4.64 3hs0G1 VAL 766 HB 0.08 -0.01 0.10 -0.04 2.12 2.26 3hs0G1 VAL 766 HG13 0.04 0.00 -0.20 -0.04 0.97 0.77 3hs0G1 VAL 766 HG23 0.06 0.02 -0.17 -0.04 0.95 0.81 3hs0G1 VAL 767 H 0.11 0.80 0.21 -0.55 8.24 8.81 3hs0G1 VAL 767 HA -0.06 0.12 0.81 -0.75 4.13 4.24 3hs0G1 VAL 767 HB 0.19 0.03 0.19 -0.04 2.12 2.48 3hs0G1 VAL 767 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.66 3hs0G1 VAL 767 HG23 0.03 -0.00 -0.09 -0.04 0.95 0.84 3hs0G1 LEU 768 H -0.05 0.24 0.18 -0.55 8.37 8.19 3hs0G1 LEU 768 HA 0.01 0.15 0.92 -0.75 4.35 4.67 3hs0G1 LEU 768 HB2 0.01 -0.01 0.09 -0.04 1.64 1.68 3hs0G1 LEU 768 HB3 0.01 0.06 -0.00 -0.04 1.64 1.67 3hs0G1 LEU 768 HG 0.02 0.07 -0.11 -0.04 1.64 1.57 3hs0G1 LEU 768 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 3hs0G1 LEU 768 HD23 0.03 0.02 -0.29 -0.04 0.89 0.61 3hs0G1 ALA 769 H -0.01 0.19 0.13 -0.55 8.40 8.16 3hs0G1 ALA 769 HA -0.08 0.20 0.92 -0.75 4.34 4.63 3hs0G1 ALA 769 HB3 -0.04 -0.00 0.03 -0.04 1.41 1.35 3hs0G1 VAL 770 H -0.07 0.23 0.12 -0.55 8.24 7.97 3hs0G1 VAL 770 HA -0.01 0.24 0.82 -0.75 4.13 4.42 3hs0G1 VAL 770 HB -0.05 -0.02 0.12 -0.04 2.12 2.13 3hs0G1 VAL 770 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.75 3hs0G1 VAL 770 HG23 -0.01 -0.02 -0.20 -0.04 0.95 0.68 3hs0G1 SER 771 H -0.00 0.50 0.28 -0.55 8.46 8.69 3hs0G1 SER 771 HA 0.00 0.16 0.85 -0.75 4.49 4.76 3hs0G1 SER 771 HB2 -0.02 0.00 0.08 -0.04 3.95 3.96 3hs0G1 SER 771 HB3 -0.02 -0.04 0.05 -0.04 3.93 3.88 3hs0G1 PHE 772 H 0.09 0.23 0.19 -0.55 8.34 8.30 3hs0G1 PHE 772 HA -0.02 0.34 0.64 -0.75 4.62 4.82 3hs0G1 PHE 772 HB2 -0.03 0.02 -0.05 -0.04 3.15 3.05 3hs0G1 PHE 772 HB3 -0.03 -0.03 0.05 -0.04 3.06 3.00 3hs0G1 PHE 772 HD2 -0.02 -0.04 -0.16 -0.04 7.28 7.01 3hs0G1 PHE 772 HE2 -0.01 -0.03 -0.10 -0.04 7.38 7.19 3hs0G1 PHE 772 HZ -0.01 -0.01 -0.13 -0.04 7.32 7.13 3hs0G1 THR 773 H -0.39 0.44 0.07 -0.55 8.28 7.85 3hs0G1 THR 773 HA -0.57 0.25 0.86 -0.75 4.39 4.18 3hs0G1 THR 773 HB -0.22 0.03 0.16 -0.04 4.32 4.25 3hs0G1 THR 773 HG23 -0.14 0.03 -0.11 -0.04 1.22 0.96 3hs0G1 PRO 774 HA -0.20 0.13 0.37 -0.51 4.44 4.23 3hs0G1 PRO 774 HB2 -0.08 0.04 0.00 -0.04 2.28 2.20 3hs0G1 PRO 774 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 3hs0G1 PRO 774 HG2 -0.09 0.07 0.08 -0.04 2.03 2.04 3hs0G1 PRO 774 HG3 -0.13 0.07 0.06 -0.04 2.03 1.98 3hs0G1 PRO 774 HD2 -0.19 0.10 0.21 -0.04 3.68 3.75 3hs0G1 PRO 774 HD3 -0.31 0.18 0.26 -0.04 3.65 3.74 3hs0G1 THR 775 H -0.15 0.04 -0.15 -0.55 8.28 7.48 3hs0G1 THR 775 HA -0.03 0.29 1.05 -0.75 4.39 4.95 3hs0G1 THR 775 HB -0.03 0.03 0.07 -0.04 4.32 4.35 3hs0G1 THR 775 HG23 -0.03 0.00 -0.06 -0.04 1.22 1.09 3hs0G1 LYS 776 H -0.13 0.00 -0.17 -0.55 8.42 7.56 3hs0G1 LYS 776 HA -0.03 0.24 0.83 -0.75 4.32 4.60 3hs0G1 LYS 776 HB2 -0.08 -0.01 0.01 -0.04 1.87 1.75 3hs0G1 LYS 776 HB3 -0.04 0.05 0.11 -0.04 1.79 1.86 3hs0G1 LYS 776 HG2 -0.07 -0.17 -0.13 -0.04 1.46 1.05 3hs0G1 LYS 776 HG3 -0.06 0.04 -0.03 -0.04 1.46 1.37 3hs0G1 LYS 776 HD2 -0.03 0.03 -0.04 -0.04 1.69 1.61 3hs0G1 LYS 776 HD3 -0.03 0.13 -0.32 -0.04 1.68 1.41 3hs0G1 LYS 776 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 3hs0G1 LYS 776 HE3 -0.04 -0.05 -0.08 -0.04 2.99 2.79 3hs0G1 GLY 777 H -0.02 0.08 -0.20 -0.55 8.43 7.74 3hs0G1 GLY 777 HA2 0.22 0.03 0.31 -0.51 4.01 4.05 3hs0G1 GLY 777 HA3 0.08 0.04 0.30 -0.51 4.01 3.92 3hs0G1 ILE 778 H 0.11 0.05 0.19 -0.55 8.25 8.06 3hs0G1 ILE 778 HA 0.16 0.22 0.66 -0.75 4.18 4.47 3hs0G1 ILE 778 HB 0.05 -0.03 0.11 -0.04 1.89 1.98 3hs0G1 ILE 778 HG12 0.04 0.04 -0.01 -0.04 1.49 1.52 3hs0G1 ILE 778 HG13 0.12 -0.11 0.07 -0.04 1.21 1.24 3hs0G1 ILE 778 HG23 0.03 0.00 -0.12 -0.04 0.93 0.80 3hs0G1 ILE 778 HD13 -0.01 0.00 0.01 -0.04 0.88 0.84 3hs0G1 CYS 779 H 0.05 0.61 0.32 -0.55 8.50 8.93 3hs0G1 CYS 779 HA 0.02 0.12 0.84 -0.75 4.58 4.81 3hs0G1 CYS 779 HB2 0.01 0.14 -0.18 -0.04 2.97 2.89 3hs0G1 CYS 779 HB3 0.00 -0.12 0.07 -0.04 2.97 2.88 3hs0G1 VAL 780 H 0.01 0.19 0.13 -0.55 8.24 8.02 3hs0G1 VAL 780 HA 0.00 0.17 1.01 -0.75 4.13 4.57 3hs0G1 VAL 780 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 3hs0G1 VAL 780 HG13 0.01 0.06 -0.01 -0.04 0.97 0.99 3hs0G1 VAL 780 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 3hs0G1 ALA 781 H -0.00 0.46 0.24 -0.55 8.40 8.55 3hs0G1 ALA 781 HA 0.01 0.06 0.51 -0.75 4.34 4.16 3hs0G1 ALA 781 HB3 0.00 -0.02 0.08 -0.04 1.41 1.42 3hs0G1 GLU 782 H 0.02 0.07 0.17 -0.55 8.60 8.31 3hs0G1 GLU 782 HA 0.02 0.14 0.71 -0.75 4.29 4.40 3hs0G1 GLU 782 HB2 0.03 -0.07 0.15 -0.04 2.09 2.16 3hs0G1 GLU 782 HB3 0.03 0.08 0.01 -0.04 1.99 2.07 3hs0G1 GLU 782 HG2 0.02 0.03 0.06 -0.04 2.34 2.40 3hs0G1 GLU 782 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 3hs0G1 PRO 783 HA 0.05 0.18 0.32 -0.51 4.44 4.49 3hs0G1 PRO 783 HB2 0.02 -0.04 -0.03 -0.04 2.28 2.19 3hs0G1 PRO 783 HB3 0.03 0.02 -0.08 -0.04 2.02 1.96 3hs0G1 PRO 783 HG2 0.02 0.00 0.05 -0.04 2.03 2.07 3hs0G1 PRO 783 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 3hs0G1 PRO 783 HD2 0.02 0.06 0.17 -0.04 3.68 3.89 3hs0G1 PRO 783 HD3 0.02 0.18 0.31 -0.04 3.65 4.12 3hs0G1 TYR 784 H 0.16 0.44 0.29 -0.55 8.29 8.63 3hs0G1 TYR 784 HA 0.02 0.13 0.95 -0.75 4.56 4.91 3hs0G1 TYR 784 HB2 0.02 0.03 0.11 -0.04 3.06 3.17 3hs0G1 TYR 784 HB3 0.02 -0.04 0.19 -0.04 2.98 3.11 3hs0G1 TYR 784 HD2 0.05 -0.05 -0.08 -0.04 7.15 7.03 3hs0G1 TYR 784 HE2 0.05 -0.05 -0.05 -0.04 6.85 6.76 3hs0G1 GLU 785 H -0.36 0.17 0.14 -0.55 8.60 8.00 3hs0G1 GLU 785 HA -0.06 0.25 0.95 -0.75 4.29 4.67 3hs0G1 GLU 785 HB2 -0.17 -0.04 0.08 -0.04 2.09 1.92 3hs0G1 GLU 785 HB3 -0.09 0.03 -0.05 -0.04 1.99 1.84 3hs0G1 GLU 785 HG2 -0.02 0.01 -0.13 -0.04 2.34 2.16 3hs0G1 GLU 785 HG3 -0.06 0.03 -0.12 -0.04 2.34 2.15 3hs0G1 ILE 786 H 0.07 0.83 0.35 -0.55 8.25 8.95 3hs0G1 ILE 786 HA -0.03 0.16 0.94 -0.75 4.18 4.49 3hs0G1 ILE 786 HB 0.41 -0.10 0.13 -0.04 1.89 2.28 3hs0G1 ILE 786 HG12 0.40 0.07 -0.19 -0.04 1.49 1.74 3hs0G1 ILE 786 HG13 0.27 0.03 -0.25 -0.04 1.21 1.21 3hs0G1 ILE 786 HG23 0.23 0.01 -0.10 -0.04 0.93 1.04 3hs0G1 ILE 786 HD13 0.41 -0.01 -0.09 -0.04 0.88 1.15 3hs0G1 ARG 787 H -0.00 0.20 0.12 -0.55 8.46 8.23 3hs0G1 ARG 787 HA -0.06 0.16 0.96 -0.75 4.34 4.64 3hs0G1 ARG 787 HB2 -0.06 -0.03 0.00 -0.04 1.90 1.77 3hs0G1 ARG 787 HB3 -0.04 -0.00 0.11 -0.04 1.80 1.82 3hs0G1 ARG 787 HG2 -0.09 0.06 -0.17 -0.04 1.67 1.44 3hs0G1 ARG 787 HG3 -0.09 -0.01 -0.05 -0.04 1.67 1.49 3hs0G1 ARG 787 HD2 -0.06 -0.02 -0.06 -0.04 3.22 3.04 3hs0G1 ARG 787 HD3 -0.06 -0.02 -0.04 -0.04 3.22 3.06 3hs0G1 VAL 788 H -0.12 0.79 0.43 -0.55 8.24 8.79 3hs0G1 VAL 788 HA 0.00 0.13 0.92 -0.75 4.13 4.43 3hs0G1 VAL 788 HB -0.13 -0.10 0.22 -0.04 2.12 2.07 3hs0G1 VAL 788 HG13 0.04 0.02 -0.06 -0.04 0.97 0.93 3hs0G1 VAL 788 HG23 0.22 -0.01 -0.15 -0.04 0.95 0.97 3hs0G1 MET 789 H -0.04 0.24 0.17 -0.55 8.47 8.29 3hs0G1 MET 789 HA -0.25 0.04 0.65 -0.75 4.52 4.21 3hs0G1 MET 789 HB2 -0.14 0.05 -0.59 -0.04 2.15 1.42 3hs0G1 MET 789 HB3 -0.08 -0.03 -0.17 -0.04 2.03 1.71 3hs0G1 MET 789 HG2 -0.04 0.22 -0.14 -0.04 2.63 2.63 3hs0G1 MET 789 HG3 -0.22 -0.01 0.02 -0.04 2.56 2.31 3hs0G1 MET 789 HE3 -0.55 0.02 -0.08 -0.04 2.10 1.45 3hs0G1 LYS 790 H -0.19 0.16 0.10 -0.55 8.42 7.94 3hs0G1 LYS 790 HA 0.07 0.19 0.93 -0.75 4.32 4.75 3hs0G1 LYS 790 HB2 0.21 0.03 -0.03 -0.04 1.87 2.04 3hs0G1 LYS 790 HB3 0.19 -0.05 0.15 -0.04 1.79 2.04 3hs0G1 LYS 790 HG2 0.09 0.02 0.06 -0.04 1.46 1.59 3hs0G1 LYS 790 HG3 -0.00 -0.06 -0.11 -0.04 1.46 1.25 3hs0G1 LYS 790 HD2 0.07 0.00 0.07 -0.04 1.69 1.80 3hs0G1 LYS 790 HD3 0.14 0.02 0.12 -0.04 1.68 1.93 3hs0G1 LYS 790 HE2 0.20 0.10 0.21 -0.04 2.99 3.46 3hs0G1 LYS 790 HE3 0.14 -0.05 0.12 -0.04 2.99 3.16 3hs0G1 VAL 791 H 0.07 0.14 0.14 -0.55 8.24 8.04 3hs0G1 VAL 791 HA 0.05 0.15 0.38 -0.75 4.13 3.95 3hs0G1 VAL 791 HB -0.53 -0.01 -0.03 -0.04 2.12 1.51 3hs0G1 VAL 791 HG13 -0.27 -0.02 -0.11 -0.04 0.97 0.54 3hs0G1 VAL 791 HG23 -0.02 0.01 0.07 -0.04 0.95 0.97 3hs0G1 PHE 792 H 0.20 0.16 -0.15 -0.55 8.34 8.00 3hs0G1 PHE 792 HA -0.09 0.41 0.87 -0.75 4.62 5.06 3hs0G1 PHE 792 HB2 -0.20 -0.01 -0.15 -0.04 3.15 2.74 3hs0G1 PHE 792 HB3 -0.02 -0.08 -0.05 -0.04 3.06 2.86 3hs0G1 PHE 792 HD2 0.05 -0.00 -0.33 -0.04 7.28 6.95 3hs0G1 PHE 792 HE2 0.05 0.01 -0.36 -0.04 7.38 7.04 3hs0G1 PHE 792 HZ 0.01 -0.02 -0.29 -0.04 7.32 6.98 3hs0G1 PHE 793 H -0.71 0.47 0.19 -0.55 8.34 7.74 3hs0G1 PHE 793 HA -0.27 0.05 0.47 -0.75 4.62 4.11 3hs0G1 PHE 793 HB2 -0.04 0.02 0.09 -0.04 3.15 3.17 3hs0G1 PHE 793 HB3 -0.02 0.08 -0.25 -0.04 3.06 2.83 3hs0G1 PHE 793 HD2 -0.02 0.06 -0.52 -0.04 7.28 6.76 3hs0G1 PHE 793 HE2 -0.17 0.04 -0.13 -0.04 7.38 7.09 3hs0G1 PHE 793 HZ -0.23 0.00 -0.09 -0.04 7.32 6.97 3hs0G1 ILE 794 H 0.13 0.15 0.09 -0.55 8.25 8.07 3hs0G1 ILE 794 HA 0.00 0.31 0.91 -0.75 4.18 4.65 3hs0G1 ILE 794 HB 0.08 -0.02 -0.08 -0.04 1.89 1.83 3hs0G1 ILE 794 HG12 -0.03 0.03 -0.24 -0.04 1.49 1.21 3hs0G1 ILE 794 HG13 -0.06 -0.12 -0.21 -0.04 1.21 0.79 3hs0G1 ILE 794 HG23 0.08 0.00 -0.21 -0.04 0.93 0.76 3hs0G1 ILE 794 HD13 0.07 -0.01 -0.26 -0.04 0.88 0.65 3hs0G1 ASP 795 H 0.13 0.39 0.27 -0.55 8.40 8.64 3hs0G1 ASP 795 HA 0.09 0.14 0.84 -0.75 4.63 4.95 3hs0G1 ASP 795 HB2 0.28 0.04 -0.07 -0.04 2.71 2.92 3hs0G1 ASP 795 HB3 0.27 -0.01 0.17 -0.04 2.70 3.09 3hs0G1 LEU 796 H -0.02 0.24 0.07 -0.55 8.37 8.12 3hs0G1 LEU 796 HA 0.04 0.20 0.98 -0.75 4.35 4.83 3hs0G1 LEU 796 HB2 0.05 -0.05 -0.22 -0.04 1.64 1.38 3hs0G1 LEU 796 HB3 0.01 -0.00 0.03 -0.04 1.64 1.64 3hs0G1 LEU 796 HG 0.03 0.02 -0.31 -0.04 1.64 1.34 3hs0G1 LEU 796 HD13 0.07 0.00 -0.18 -0.04 0.93 0.79 3hs0G1 LEU 796 HD23 0.04 -0.01 -0.16 -0.04 0.89 0.72 3hs0G1 GLN 797 H 0.02 0.33 0.12 -0.55 8.47 8.39 3hs0G1 GLN 797 HA -0.01 0.14 0.95 -0.75 4.36 4.70 3hs0G1 GLN 797 HB2 0.01 0.02 0.15 -0.04 2.15 2.29 3hs0G1 GLN 797 HB3 0.01 0.05 -0.03 -0.04 2.02 2.00 3hs0G1 GLN 797 HG2 0.01 -0.06 -0.19 -0.04 2.40 2.12 3hs0G1 GLN 797 HG3 0.01 -0.01 -0.04 -0.04 2.39 2.31 3hs0G1 GLN 797 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 3hs0G1 GLN 797 HE22 0.00 0.02 -0.01 -0.04 7.69 7.67 3hs0G1 MET 798 H 0.01 0.18 0.15 -0.55 8.47 8.26 3hs0G1 MET 798 HA 0.01 0.15 0.80 -0.75 4.52 4.72 3hs0G1 MET 798 HB2 0.02 -0.02 0.08 -0.04 2.15 2.18 3hs0G1 MET 798 HB3 0.01 0.12 0.05 -0.04 2.03 2.17 3hs0G1 MET 798 HG2 0.02 -0.07 -0.25 -0.04 2.63 2.29 3hs0G1 MET 798 HG3 0.03 0.04 -0.14 -0.04 2.56 2.45 3hs0G1 MET 798 HE3 0.02 -0.02 -0.17 -0.04 2.10 1.89 3hs0G1 PRO 799 HA 0.05 0.08 0.62 -0.51 4.44 4.67 3hs0G1 PRO 799 HB2 0.05 0.02 0.11 -0.04 2.28 2.41 3hs0G1 PRO 799 HB3 0.03 0.03 0.15 -0.04 2.02 2.18 3hs0G1 PRO 799 HG2 0.01 -0.00 -0.13 -0.04 2.03 1.87 3hs0G1 PRO 799 HG3 0.01 0.07 0.01 -0.04 2.03 2.07 3hs0G1 PRO 799 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 3hs0G1 PRO 799 HD3 0.01 0.18 0.15 -0.04 3.65 3.94 3hs0G1 TYR 800 H 0.16 0.11 0.17 -0.55 8.29 8.18 3hs0G1 TYR 800 HA 0.02 0.10 0.49 -0.75 4.56 4.42 3hs0G1 TYR 800 HB2 0.01 -0.00 0.14 -0.04 3.06 3.17 3hs0G1 TYR 800 HB3 0.01 -0.01 0.12 -0.04 2.98 3.06 3hs0G1 TYR 800 HD2 0.01 0.01 -0.05 -0.04 7.15 7.08 3hs0G1 TYR 800 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 3hs0G1 SER 801 H 0.08 0.14 -0.06 -0.55 8.46 8.08 3hs0G1 SER 801 HA -0.07 0.22 0.45 -0.75 4.49 4.34 3hs0G1 SER 801 HB2 -0.01 0.02 0.04 -0.04 3.95 3.96 3hs0G1 SER 801 HB3 -0.15 0.11 -0.12 -0.04 3.93 3.72 3hs0G1 VAL 802 H 0.01 0.64 0.36 -0.55 8.24 8.70 3hs0G1 VAL 802 HA 0.02 0.11 0.80 -0.75 4.13 4.31 3hs0G1 VAL 802 HB 0.00 0.08 0.10 -0.04 2.12 2.26 3hs0G1 VAL 802 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.76 3hs0G1 VAL 802 HG23 0.02 0.02 -0.13 -0.04 0.95 0.82 3hs0G1 VAL 803 H 0.02 0.12 0.13 -0.55 8.24 7.96 3hs0G1 VAL 803 HA 0.03 0.21 0.64 -0.75 4.13 4.25 3hs0G1 VAL 803 HB 0.02 0.01 0.01 -0.04 2.12 2.11 3hs0G1 VAL 803 HG13 0.02 0.04 -0.08 -0.04 0.97 0.91 3hs0G1 VAL 803 HG23 0.02 -0.01 0.01 -0.04 0.95 0.93 3hs0G1 LYS 804 H 0.03 0.43 0.19 -0.55 8.42 8.51 3hs0G1 LYS 804 HA 0.04 0.05 0.32 -0.75 4.32 3.97 3hs0G1 LYS 804 HB2 0.03 0.09 -0.08 -0.04 1.87 1.87 3hs0G1 LYS 804 HB3 0.02 -0.16 0.07 -0.04 1.79 1.68 3hs0G1 LYS 804 HG2 0.02 0.10 -0.18 -0.04 1.46 1.35 3hs0G1 LYS 804 HG3 0.03 -0.03 -0.44 -0.04 1.46 0.98 3hs0G1 LYS 804 HD2 0.02 -0.09 -0.05 -0.04 1.69 1.52 3hs0G1 LYS 804 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 3hs0G1 LYS 804 HE2 0.01 0.21 -0.03 -0.04 2.99 3.13 3hs0G1 LYS 804 HE3 0.01 -0.14 -0.07 -0.04 2.99 2.76 3hs0G1 ASN 805 H 0.03 0.72 0.23 -0.55 8.53 8.96 3hs0G1 ASN 805 HA 0.02 0.08 0.32 -0.75 4.76 4.42 3hs0G1 ASN 805 HB2 0.01 0.22 -0.34 -0.04 2.88 2.73 3hs0G1 ASN 805 HB3 0.01 -0.07 0.16 -0.04 2.79 2.85 3hs0G1 ASN 805 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 3hs0G1 ASN 805 HD22 0.01 -0.02 -0.08 -0.04 7.74 7.61 3hs0G1 GLU 806 H 0.02 0.31 -0.28 -0.55 8.60 8.10 3hs0G1 GLU 806 HA 0.00 0.07 0.78 -0.75 4.29 4.38 3hs0G1 GLU 806 HB2 0.01 0.08 -0.22 -0.04 2.09 1.92 3hs0G1 GLU 806 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 3hs0G1 GLU 806 HG2 0.00 0.07 -0.10 -0.04 2.34 2.27 3hs0G1 GLU 806 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.26 3hs0G1 GLN 807 H -0.00 0.10 0.17 -0.55 8.47 8.19 3hs0G1 GLN 807 HA -0.01 0.18 0.47 -0.75 4.36 4.24 3hs0G1 GLN 807 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.18 3hs0G1 GLN 807 HB3 -0.01 -0.05 0.14 -0.04 2.02 2.07 3hs0G1 GLN 807 HG2 -0.02 -0.02 -0.25 -0.04 2.40 2.07 3hs0G1 GLN 807 HG3 -0.02 0.07 -0.09 -0.04 2.39 2.31 3hs0G1 GLN 807 HE21 -0.02 -0.02 -0.06 -0.04 6.97 6.84 3hs0G1 GLN 807 HE22 -0.02 -0.01 -0.10 -0.04 7.69 7.52 3hs0G1 VAL 808 H -0.03 0.60 0.47 -0.55 8.24 8.73 3hs0G1 VAL 808 HA -0.02 0.14 1.01 -0.75 4.13 4.52 3hs0G1 VAL 808 HB -0.02 -0.02 0.12 -0.04 2.12 2.16 3hs0G1 VAL 808 HG13 -0.01 0.08 -0.05 -0.04 0.97 0.95 3hs0G1 VAL 808 HG23 -0.06 0.00 -0.11 -0.04 0.95 0.74 3hs0G1 GLU 809 H -0.02 0.17 0.20 -0.55 8.60 8.41 3hs0G1 GLU 809 HA -0.01 0.25 1.12 -0.75 4.29 4.90 3hs0G1 GLU 809 HB2 -0.02 -0.01 -0.01 -0.04 2.09 2.01 3hs0G1 GLU 809 HB3 -0.02 -0.01 0.10 -0.04 1.99 2.02 3hs0G1 GLU 809 HG2 -0.02 0.04 -0.32 -0.04 2.34 2.00 3hs0G1 GLU 809 HG3 -0.03 -0.03 -0.13 -0.04 2.34 2.11 3hs0G1 ILE 810 H 0.03 0.69 0.34 -0.55 8.25 8.76 3hs0G1 ILE 810 HA 0.02 0.19 0.93 -0.75 4.18 4.56 3hs0G1 ILE 810 HB 0.12 -0.02 0.19 -0.04 1.89 2.13 3hs0G1 ILE 810 HG12 -0.04 0.01 -0.16 -0.04 1.49 1.26 3hs0G1 ILE 810 HG13 -0.07 -0.03 -0.08 -0.04 1.21 0.99 3hs0G1 ILE 810 HG23 0.06 0.01 -0.20 -0.04 0.93 0.76 3hs0G1 ILE 810 HD13 -0.03 0.04 -0.10 -0.04 0.88 0.75 3hs0G1 ARG 811 H 0.02 0.27 0.13 -0.55 8.46 8.32 3hs0G1 ARG 811 HA -0.01 0.14 0.88 -0.75 4.34 4.60 3hs0G1 ARG 811 HB2 -0.01 -0.02 -0.01 -0.04 1.90 1.82 3hs0G1 ARG 811 HB3 -0.01 0.01 0.13 -0.04 1.80 1.90 3hs0G1 ARG 811 HG2 -0.04 0.09 -0.10 -0.04 1.67 1.57 3hs0G1 ARG 811 HG3 -0.06 -0.03 -0.10 -0.04 1.67 1.44 3hs0G1 ARG 811 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.12 3hs0G1 ARG 811 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.06 3hs0G1 ALA 812 H 0.06 0.53 0.22 -0.55 8.40 8.67 3hs0G1 ALA 812 HA 0.07 0.22 0.90 -0.75 4.34 4.78 3hs0G1 ALA 812 HB3 0.19 -0.00 0.03 -0.04 1.41 1.58 3hs0G1 ILE 813 H 0.05 0.30 0.25 -0.55 8.25 8.30 3hs0G1 ILE 813 HA -0.10 0.27 0.97 -0.75 4.18 4.56 3hs0G1 ILE 813 HB 0.03 -0.05 0.11 -0.04 1.89 1.95 3hs0G1 ILE 813 HG12 0.00 -0.02 -0.62 -0.04 1.49 0.81 3hs0G1 ILE 813 HG13 0.03 -0.02 -0.13 -0.04 1.21 1.05 3hs0G1 ILE 813 HG23 -0.45 -0.01 -0.22 -0.04 0.93 0.21 3hs0G1 ILE 813 HD13 -0.07 0.01 -0.11 -0.04 0.88 0.67 3hs0G1 LEU 814 H -0.11 0.65 0.21 -0.55 8.37 8.57 3hs0G1 LEU 814 HA -0.21 0.15 0.81 -0.75 4.35 4.35 3hs0G1 LEU 814 HB2 0.04 0.06 0.06 -0.04 1.64 1.76 3hs0G1 LEU 814 HB3 -0.03 0.00 -0.16 -0.04 1.64 1.41 3hs0G1 LEU 814 HG -0.14 -0.01 -0.18 -0.04 1.64 1.27 3hs0G1 LEU 814 HD13 0.07 -0.00 -0.26 -0.04 0.93 0.69 3hs0G1 LEU 814 HD23 0.21 0.01 -0.20 -0.04 0.89 0.86 3hs0G1 HIS 815 H -0.42 0.67 0.27 -0.55 8.41 8.38 3hs0G1 HIS 815 HA -0.41 0.17 0.88 -0.75 4.63 4.53 3hs0G1 HIS 815 HB2 -1.49 -0.00 0.14 -0.04 3.26 1.87 3hs0G1 HIS 815 HB3 -0.64 0.05 -0.09 -0.04 3.20 2.47 3hs0G1 HIS 815 HD2 -0.23 0.15 -0.06 -0.04 6.97 6.79 3hs0G1 HIS 815 HE1 0.01 -0.02 -0.08 -0.04 7.75 7.62 3hs0G1 ASN 816 H -0.27 0.56 0.14 -0.55 8.53 8.42 3hs0G1 ASN 816 HA -0.01 0.06 0.98 -0.75 4.76 5.03 3hs0G1 ASN 816 HB2 0.07 -0.06 0.02 -0.04 2.88 2.87 3hs0G1 ASN 816 HB3 -0.09 0.17 0.19 -0.04 2.79 3.03 3hs0G1 ASN 816 HD21 0.01 0.32 0.14 -0.04 7.03 7.46 3hs0G1 ASN 816 HD22 0.01 0.24 0.06 -0.04 7.74 8.01 3hs0G1 TYR 817 H -0.00 0.64 0.25 -0.55 8.29 8.63 3hs0G1 TYR 817 HA -0.04 0.19 0.84 -0.75 4.56 4.80 3hs0G1 TYR 817 HB2 -0.03 0.18 0.13 -0.04 3.06 3.30 3hs0G1 TYR 817 HB3 -0.02 -0.09 0.18 -0.04 2.98 3.01 3hs0G1 TYR 817 HD2 -0.03 0.03 -0.10 -0.04 7.15 7.02 3hs0G1 TYR 817 HE2 -0.05 -0.03 -0.09 -0.04 6.85 6.64 3hs0G1 VAL 818 H -0.11 0.07 -0.04 -0.55 8.24 7.61 3hs0G1 VAL 818 HA -0.13 0.14 0.82 -0.75 4.13 4.20 3hs0G1 VAL 818 HB -0.16 0.06 0.05 -0.04 2.12 2.03 3hs0G1 VAL 818 HG13 -0.05 -0.00 -0.08 -0.04 0.97 0.79 3hs0G1 VAL 818 HG23 -0.98 0.00 -0.04 -0.04 0.95 -0.11 3hs0G1 ASN 819 H 0.01 0.15 0.04 -0.55 8.53 8.18 3hs0G1 ASN 819 HA 0.01 0.17 0.37 -0.75 4.76 4.56 3hs0G1 ASN 819 HB2 0.03 0.03 0.06 -0.04 2.88 2.96 3hs0G1 ASN 819 HB3 0.04 -0.02 0.15 -0.04 2.79 2.91 3hs0G1 ASN 819 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 3hs0G1 ASN 819 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 3hs0G1 GLU 820 H 0.02 0.42 -0.63 -0.55 8.60 7.86 3hs0G1 GLU 820 HA 0.04 0.08 0.49 -0.75 4.29 4.15 3hs0G1 GLU 820 HB2 0.08 0.04 0.07 -0.04 2.09 2.24 3hs0G1 GLU 820 HB3 0.07 0.08 -0.03 -0.04 1.99 2.06 3hs0G1 GLU 820 HG2 0.13 -0.17 -0.27 -0.04 2.34 2.00 3hs0G1 GLU 820 HG3 0.17 0.08 -0.27 -0.04 2.34 2.28 3hs0G1 ASP 821 H 0.05 0.09 0.13 -0.55 8.40 8.12 3hs0G1 ASP 821 HA 0.05 0.30 0.55 -0.75 4.63 4.78 3hs0G1 ASP 821 HB2 0.05 -0.01 0.08 -0.04 2.71 2.78 3hs0G1 ASP 821 HB3 0.06 0.03 -0.02 -0.04 2.70 2.73 3hs0G1 ILE 822 H 0.09 0.52 0.35 -0.55 8.25 8.66 3hs0G1 ILE 822 HA 0.11 0.20 0.91 -0.75 4.18 4.65 3hs0G1 ILE 822 HB 0.09 -0.04 -0.02 -0.04 1.89 1.88 3hs0G1 ILE 822 HG12 0.08 0.18 0.13 -0.04 1.49 1.84 3hs0G1 ILE 822 HG13 0.10 -0.08 -0.05 -0.04 1.21 1.13 3hs0G1 ILE 822 HG23 0.18 0.04 -0.24 -0.04 0.93 0.87 3hs0G1 ILE 822 HD13 0.08 -0.01 -0.08 -0.04 0.88 0.82 3hs0G1 TYR 823 H 0.15 0.23 0.15 -0.55 8.29 8.27 3hs0G1 TYR 823 HA 0.04 0.20 0.97 -0.75 4.56 5.02 3hs0G1 TYR 823 HB2 0.01 -0.01 -0.04 -0.04 3.06 2.98 3hs0G1 TYR 823 HB3 -0.03 -0.04 0.14 -0.04 2.98 3.02 3hs0G1 TYR 823 HD2 0.04 -0.04 -0.17 -0.04 7.15 6.93 3hs0G1 TYR 823 HE2 0.13 0.01 -0.13 -0.04 6.85 6.81 3hs0G1 VAL 824 H -0.39 0.74 0.31 -0.55 8.24 8.36 3hs0G1 VAL 824 HA 0.02 0.22 1.09 -0.75 4.13 4.71 3hs0G1 VAL 824 HB -0.06 0.02 -0.02 -0.04 2.12 2.02 3hs0G1 VAL 824 HG13 0.04 -0.01 -0.26 -0.04 0.97 0.70 3hs0G1 VAL 824 HG23 -0.67 0.05 -0.19 -0.04 0.95 0.09 3hs0G1 ARG 825 H -0.22 0.52 0.39 -0.55 8.46 8.60 3hs0G1 ARG 825 HA -0.50 0.33 1.08 -0.75 4.34 4.51 3hs0G1 ARG 825 HB2 -1.34 0.02 0.03 -0.04 1.90 0.57 3hs0G1 ARG 825 HB3 -1.13 -0.04 0.13 -0.04 1.80 0.72 3hs0G1 ARG 825 HG2 -0.34 -0.05 -0.39 -0.04 1.67 0.85 3hs0G1 ARG 825 HG3 -0.39 0.06 -0.07 -0.04 1.67 1.23 3hs0G1 ARG 825 HD2 -0.56 -0.03 -0.10 -0.04 3.22 2.49 3hs0G1 ARG 825 HD3 -0.28 -0.03 -0.12 -0.04 3.22 2.74 3hs0G1 VAL 826 H -0.24 0.65 0.31 -0.55 8.24 8.40 3hs0G1 VAL 826 HA -0.03 0.33 1.19 -0.75 4.13 4.87 3hs0G1 VAL 826 HB 0.08 -0.04 0.09 -0.04 2.12 2.20 3hs0G1 VAL 826 HG13 0.24 0.01 -0.17 -0.04 0.97 1.00 3hs0G1 VAL 826 HG23 -0.06 -0.01 -0.29 -0.04 0.95 0.54 3hs0G1 GLU 827 H -0.02 0.54 0.33 -0.55 8.60 8.91 3hs0G1 GLU 827 HA -0.03 0.37 1.03 -0.75 4.29 4.91 3hs0G1 GLU 827 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.02 3hs0G1 GLU 827 HB3 -0.01 0.01 -0.11 -0.04 1.99 1.84 3hs0G1 GLU 827 HG2 -0.07 0.03 -0.22 -0.04 2.34 2.03 3hs0G1 GLU 827 HG3 -0.10 -0.04 -0.26 -0.04 2.34 1.90 3hs0G1 LEU 828 H 0.07 0.43 0.27 -0.55 8.37 8.60 3hs0G1 LEU 828 HA -0.25 0.18 0.96 -0.75 4.35 4.48 3hs0G1 LEU 828 HB2 -0.43 0.04 0.10 -0.04 1.64 1.31 3hs0G1 LEU 828 HB3 0.15 -0.11 0.20 -0.04 1.64 1.84 3hs0G1 LEU 828 HG -0.06 0.19 -0.17 -0.04 1.64 1.56 3hs0G1 LEU 828 HD13 -0.54 0.02 0.02 -0.04 0.93 0.39 3hs0G1 LEU 828 HD23 0.00 -0.04 0.00 -0.04 0.89 0.81 3hs0G1 LEU 829 H -0.05 0.60 0.25 -0.55 8.37 8.62 3hs0G1 LEU 829 HA 0.06 0.03 0.56 -0.75 4.35 4.25 3hs0G1 LEU 829 HB2 0.01 0.11 0.12 -0.04 1.64 1.84 3hs0G1 LEU 829 HB3 0.04 0.07 -0.05 -0.04 1.64 1.65 3hs0G1 LEU 829 HG 0.04 -0.03 -0.04 -0.04 1.64 1.57 3hs0G1 LEU 829 HD13 0.01 -0.02 -0.26 -0.04 0.93 0.61 3hs0G1 LEU 829 HD23 0.02 0.00 -0.09 -0.04 0.89 0.79 3hs0G1 TYR 830 H 0.17 0.11 0.08 -0.55 8.29 8.11 3hs0G1 TYR 830 HA 0.04 0.07 0.39 -0.75 4.56 4.30 3hs0G1 TYR 830 HB2 0.03 0.03 -0.28 -0.04 3.06 2.80 3hs0G1 TYR 830 HB3 0.01 0.01 -0.05 -0.04 2.98 2.91 3hs0G1 TYR 830 HD2 0.01 0.09 -0.32 -0.04 7.15 6.90 3hs0G1 TYR 830 HE2 -0.01 0.07 -0.07 -0.04 6.85 6.81 3hs0G1 ASN 831 H -0.34 0.26 0.09 -0.55 8.53 7.99 3hs0G1 ASN 831 HA -0.50 0.20 0.75 -0.75 4.76 4.46 3hs0G1 ASN 831 HB2 -0.11 0.10 -0.14 -0.04 2.88 2.69 3hs0G1 ASN 831 HB3 -0.24 -0.04 0.09 -0.04 2.79 2.56 3hs0G1 ASN 831 HD21 -0.16 -0.17 0.05 -0.04 7.03 6.72 3hs0G1 ASN 831 HD22 -0.08 0.31 0.07 -0.04 7.74 8.00 3hs0G1 PRO 832 HA -0.23 0.13 0.39 -0.51 4.44 4.22 3hs0G1 PRO 832 HB2 -0.16 0.03 -0.03 -0.04 2.28 2.07 3hs0G1 PRO 832 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 3hs0G1 PRO 832 HG2 -0.07 0.05 0.05 -0.04 2.03 2.02 3hs0G1 PRO 832 HG3 0.01 0.03 0.04 -0.04 2.03 2.06 3hs0G1 PRO 832 HD2 -0.30 0.10 0.18 -0.04 3.68 3.63 3hs0G1 PRO 832 HD3 -0.55 0.21 0.06 -0.04 3.65 3.33 3hs0G1 ALA 833 H -0.51 0.04 -0.40 -0.55 8.40 6.98 3hs0G1 ALA 833 HA -0.39 0.09 0.48 -0.75 4.34 3.77 3hs0G1 ALA 833 HB3 -1.04 0.01 0.00 -0.04 1.41 0.34 3hs0G1 PHE 834 H -0.36 0.52 -0.26 -0.55 8.34 7.69 3hs0G1 PHE 834 HA -0.08 0.23 1.00 -0.75 4.62 5.01 3hs0G1 PHE 834 HB2 -0.10 0.01 -0.06 -0.04 3.15 2.96 3hs0G1 PHE 834 HB3 -0.05 -0.00 -0.14 -0.04 3.06 2.83 3hs0G1 PHE 834 HD2 -0.08 0.02 -0.16 -0.04 7.28 7.02 3hs0G1 PHE 834 HE2 -0.02 0.11 -0.19 -0.04 7.38 7.23 3hs0G1 PHE 834 HZ 0.04 0.08 -0.30 -0.04 7.32 7.10 3hs0G1 CYS 835 H 0.11 0.56 0.26 -0.55 8.50 8.88 3hs0G1 CYS 835 HA 0.08 0.16 0.85 -0.75 4.58 4.91 3hs0G1 CYS 835 HB2 0.04 0.04 0.13 -0.04 2.97 3.13 3hs0G1 CYS 835 HB3 0.04 -0.07 0.17 -0.04 2.97 3.06 3hs0G1 SER 836 H 0.08 0.36 0.13 -0.55 8.46 8.48 3hs0G1 SER 836 HA -0.00 0.18 0.48 -0.75 4.49 4.40 3hs0G1 SER 836 HB2 0.01 0.03 0.29 -0.04 3.95 4.24 3hs0G1 SER 836 HB3 0.03 0.04 -0.12 -0.04 3.93 3.84 3hs0G1 ALA 837 H -0.07 0.19 0.21 -0.55 8.40 8.18 3hs0G1 ALA 837 HA -0.07 0.12 0.52 -0.75 4.34 4.16 3hs0G1 ALA 837 HB3 -0.52 0.00 0.14 -0.04 1.41 0.99 3hs0G1 SER 838 H 0.09 -0.03 -0.22 -0.55 8.46 7.76 3hs0G1 SER 838 HA 0.14 0.25 0.75 -0.75 4.49 4.87 3hs0G1 SER 838 HB2 0.17 -0.02 -0.10 -0.04 3.95 3.96 3hs0G1 SER 838 HB3 0.22 -0.01 -0.11 -0.04 3.93 3.99 3hs0G1 THR 839 H 0.04 0.61 0.25 -0.55 8.28 8.63 3hs0G1 THR 839 HA -0.09 0.21 0.71 -0.75 4.39 4.47 3hs0G1 THR 839 HB -0.13 -0.05 0.14 -0.04 4.32 4.24 3hs0G1 THR 839 HG23 0.02 0.08 -0.26 -0.04 1.22 1.02 3hs0G1 LYS 840 H -0.76 0.21 0.11 -0.55 8.42 7.43 3hs0G1 LYS 840 HA -0.81 0.07 0.20 -0.75 4.32 3.02 3hs0G1 LYS 840 HB2 -0.60 0.02 0.12 -0.04 1.87 1.37 3hs0G1 LYS 840 HB3 -0.27 0.00 0.05 -0.04 1.79 1.53 3hs0G1 LYS 840 HG2 -0.11 0.01 -0.03 -0.04 1.46 1.29 3hs0G1 LYS 840 HG3 -0.12 0.01 0.09 -0.04 1.46 1.40 3hs0G1 LYS 840 HD2 0.07 0.00 0.01 -0.04 1.69 1.73 3hs0G1 LYS 840 HD3 -0.05 0.00 0.01 -0.04 1.68 1.60 3hs0G1 LYS 840 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 3hs0G1 LYS 840 HE3 0.04 0.01 0.00 -0.04 2.99 2.99 3hs0G1 GLY 841 H -0.18 -0.05 -0.55 -0.55 8.43 7.10 3hs0G1 GLY 841 HA2 -0.07 0.19 0.78 -0.51 4.01 4.41 3hs0G1 GLY 841 HA3 -0.07 -0.01 0.23 -0.51 4.01 3.65 3hs0G1 GLN 842 H -0.06 0.16 -0.09 -0.55 8.47 7.93 3hs0G1 GLN 842 HA 0.00 0.14 0.93 -0.75 4.36 4.68 3hs0G1 GLN 842 HB2 0.00 0.03 -0.13 -0.04 2.15 2.01 3hs0G1 GLN 842 HB3 0.01 -0.08 0.09 -0.04 2.02 1.99 3hs0G1 GLN 842 HG2 0.04 -0.04 -0.02 -0.04 2.40 2.34 3hs0G1 GLN 842 HG3 0.05 0.23 -0.31 -0.04 2.39 2.33 3hs0G1 GLN 842 HE21 0.02 -0.04 0.04 -0.04 6.97 6.94 3hs0G1 GLN 842 HE22 0.04 0.00 0.04 -0.04 7.69 7.73 3hs0G1 ARG 843 H 0.02 0.12 0.10 -0.55 8.46 8.15 3hs0G1 ARG 843 HA 0.09 0.05 0.65 -0.75 4.34 4.38 3hs0G1 ARG 843 HB2 0.02 -0.03 0.07 -0.04 1.90 1.92 3hs0G1 ARG 843 HB3 0.04 0.03 -0.08 -0.04 1.80 1.75 3hs0G1 ARG 843 HG2 0.07 0.09 0.09 -0.04 1.67 1.89 3hs0G1 ARG 843 HG3 0.05 -0.01 0.01 -0.04 1.67 1.67 3hs0G1 ARG 843 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 3hs0G1 ARG 843 HD3 0.02 -0.00 -0.16 -0.04 3.22 3.03 3hs0G1 TYR 844 H 0.20 0.22 0.20 -0.55 8.29 8.36 3hs0G1 TYR 844 HA 0.05 0.15 0.70 -0.75 4.56 4.70 3hs0G1 TYR 844 HB2 0.07 0.16 -0.24 -0.04 3.06 3.02 3hs0G1 TYR 844 HB3 0.09 -0.09 0.13 -0.04 2.98 3.07 3hs0G1 TYR 844 HD2 0.18 -0.01 0.02 -0.04 7.15 7.30 3hs0G1 TYR 844 HE2 0.12 0.04 -0.02 -0.04 6.85 6.95 3hs0G1 ARG 845 H -0.11 0.22 0.20 -0.55 8.46 8.21 3hs0G1 ARG 845 HA -0.20 0.30 0.92 -0.75 4.34 4.60 3hs0G1 ARG 845 HB2 -0.10 -0.05 -0.14 -0.04 1.90 1.58 3hs0G1 ARG 845 HB3 -0.08 0.01 0.08 -0.04 1.80 1.77 3hs0G1 ARG 845 HG2 -0.13 -0.03 -0.48 -0.04 1.67 0.98 3hs0G1 ARG 845 HG3 -0.19 0.02 -0.14 -0.04 1.67 1.32 3hs0G1 ARG 845 HD2 -0.07 -0.01 -0.08 -0.04 3.22 3.02 3hs0G1 ARG 845 HD3 -0.16 -0.00 -0.12 -0.04 3.22 2.90 3hs0G1 GLN 846 H -0.19 0.58 0.38 -0.55 8.47 8.68 3hs0G1 GLN 846 HA -0.10 0.17 0.94 -0.75 4.36 4.61 3hs0G1 GLN 846 HB2 0.07 -0.04 0.06 -0.04 2.15 2.20 3hs0G1 GLN 846 HB3 0.14 0.02 0.06 -0.04 2.02 2.19 3hs0G1 GLN 846 HG2 -0.28 0.04 -0.14 -0.04 2.40 1.97 3hs0G1 GLN 846 HG3 -0.32 0.05 -0.11 -0.04 2.39 1.97 3hs0G1 GLN 846 HE21 -0.09 0.06 -0.01 -0.04 6.97 6.90 3hs0G1 GLN 846 HE22 0.17 -0.02 -0.06 -0.04 7.69 7.74 3hs0G1 GLN 847 H 0.00 0.26 0.19 -0.55 8.47 8.38 3hs0G1 GLN 847 HA -0.45 0.35 1.00 -0.75 4.36 4.50 3hs0G1 GLN 847 HB2 0.04 -0.04 0.09 -0.04 2.15 2.19 3hs0G1 GLN 847 HB3 -0.27 0.04 0.06 -0.04 2.02 1.81 3hs0G1 GLN 847 HG2 -0.26 0.10 -0.22 -0.04 2.40 1.98 3hs0G1 GLN 847 HG3 -0.07 -0.05 -0.28 -0.04 2.39 1.95 3hs0G1 GLN 847 HE21 0.37 0.00 -0.05 -0.04 6.97 7.25 3hs0G1 GLN 847 HE22 0.31 -0.00 -0.05 -0.04 7.69 7.90 3hs0G1 PHE 848 H -0.81 0.56 0.30 -0.55 8.34 7.84 3hs0G1 PHE 848 HA 0.08 0.09 0.58 -0.75 4.62 4.62 3hs0G1 PHE 848 HB2 0.01 0.08 0.14 -0.04 3.15 3.34 3hs0G1 PHE 848 HB3 -0.02 0.08 -0.05 -0.04 3.06 3.03 3hs0G1 PHE 848 HD2 -0.05 0.13 -0.38 -0.04 7.28 6.94 3hs0G1 PHE 848 HE2 -0.05 -0.01 -0.18 -0.04 7.38 7.10 3hs0G1 PHE 848 HZ -0.04 -0.03 -0.19 -0.04 7.32 7.02 3hs0G1 PRO 849 HA 0.25 0.25 0.93 -0.51 4.44 5.36 3hs0G1 PRO 849 HB2 0.16 -0.02 -0.06 -0.04 2.28 2.32 3hs0G1 PRO 849 HB3 0.21 0.02 0.05 -0.04 2.02 2.27 3hs0G1 PRO 849 HG2 0.16 0.03 0.07 -0.04 2.03 2.25 3hs0G1 PRO 849 HG3 0.30 0.03 0.04 -0.04 2.03 2.37 3hs0G1 PRO 849 HD2 0.24 0.11 0.24 -0.04 3.68 4.24 3hs0G1 PRO 849 HD3 0.35 0.13 0.26 -0.04 3.65 4.35 3hs0G1 ILE 850 H 0.14 0.61 0.35 -0.55 8.25 8.79 3hs0G1 ILE 850 HA 0.10 0.10 0.71 -0.75 4.18 4.34 3hs0G1 ILE 850 HB 0.12 -0.08 0.09 -0.04 1.89 1.98 3hs0G1 ILE 850 HG12 0.18 0.06 -0.02 -0.04 1.49 1.67 3hs0G1 ILE 850 HG13 0.35 -0.00 -0.57 -0.04 1.21 0.94 3hs0G1 ILE 850 HG23 0.02 0.07 -0.13 -0.04 0.93 0.85 3hs0G1 ILE 850 HD13 0.23 -0.01 -0.20 -0.04 0.88 0.86 3hs0G1 LYS 851 H 0.03 0.13 0.09 -0.55 8.42 8.12 3hs0G1 LYS 851 HA 0.03 0.01 0.39 -0.75 4.32 4.00 3hs0G1 LYS 851 HB2 -0.00 0.02 0.11 -0.04 1.87 1.96 3hs0G1 LYS 851 HB3 -0.00 0.06 -0.01 -0.04 1.79 1.80 3hs0G1 LYS 851 HG2 0.02 0.00 0.04 -0.04 1.46 1.48 3hs0G1 LYS 851 HG3 0.00 0.03 0.03 -0.04 1.46 1.49 3hs0G1 LYS 851 HD2 0.02 -0.12 0.13 -0.04 1.69 1.68 3hs0G1 LYS 851 HD3 0.03 0.00 0.02 -0.04 1.68 1.68 3hs0G1 LYS 851 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 3hs0G1 LYS 851 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 3hs0G1 ALA 852 H 0.01 0.07 0.04 -0.55 8.40 7.98 3hs0G1 ALA 852 HA 0.01 0.32 0.22 -0.75 4.34 4.13 3hs0G1 ALA 852 HB3 0.02 -0.05 -0.13 -0.04 1.41 1.20 3hs0G1 LEU 853 H -0.05 0.26 0.22 -0.55 8.37 8.25 3hs0G1 LEU 853 HA -0.13 0.27 0.39 -0.75 4.35 4.12 3hs0G1 LEU 853 HB2 -0.01 0.57 0.53 -0.04 1.64 2.68 3hs0G1 LEU 853 HB3 -0.02 -0.09 0.14 -0.04 1.64 1.62 3hs0G1 LEU 853 HG 0.05 0.01 -0.05 -0.04 1.64 1.61 3hs0G1 LEU 853 HD13 0.00 0.01 -0.54 -0.04 0.93 0.36 3hs0G1 LEU 853 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 3hs0G1 SER 854 H -0.07 0.12 -0.45 -0.55 8.46 7.52 3hs0G1 SER 854 HA -0.10 -0.00 0.53 -0.75 4.49 4.16 3hs0G1 SER 854 HB2 -0.05 0.01 0.02 -0.04 3.95 3.88 3hs0G1 SER 854 HB3 -0.08 0.37 0.08 -0.04 3.93 4.26 3hs0G1 SER 855 H -0.15 0.03 0.17 -0.55 8.46 7.96 3hs0G1 SER 855 HA -0.35 0.28 0.91 -0.75 4.49 4.58 3hs0G1 SER 855 HB2 -0.20 -0.07 0.01 -0.04 3.95 3.65 3hs0G1 SER 855 HB3 -0.46 -0.05 0.04 -0.04 3.93 3.42 3hs0G1 ARG 856 H -0.25 0.33 0.15 -0.55 8.46 8.13 3hs0G1 ARG 856 HA -0.14 0.01 0.25 -0.75 4.34 3.71 3hs0G1 ARG 856 HB2 -0.09 0.12 0.20 -0.04 1.90 2.09 3hs0G1 ARG 856 HB3 -0.02 -0.04 -0.03 -0.04 1.80 1.67 3hs0G1 ARG 856 HG2 -0.28 -0.04 -0.26 -0.04 1.67 1.05 3hs0G1 ARG 856 HG3 -0.24 0.01 0.02 -0.04 1.67 1.42 3hs0G1 ARG 856 HD2 -0.23 -0.04 0.06 -0.04 3.22 2.97 3hs0G1 ARG 856 HD3 -0.26 0.05 -0.01 -0.04 3.22 2.95 3hs0G1 ALA 857 H -0.14 0.12 0.12 -0.55 8.40 7.95 3hs0G1 ALA 857 HA -0.11 0.27 0.86 -0.75 4.34 4.61 3hs0G1 ALA 857 HB3 -0.10 -0.01 0.06 -0.04 1.41 1.32 3hs0G1 VAL 858 H -0.09 0.59 0.13 -0.55 8.24 8.32 3hs0G1 VAL 858 HA -0.22 0.21 0.79 -0.75 4.13 4.15 3hs0G1 VAL 858 HB -0.05 -0.10 0.05 -0.04 2.12 1.98 3hs0G1 VAL 858 HG13 -0.32 0.02 -0.12 -0.04 0.97 0.52 3hs0G1 VAL 858 HG23 0.05 0.02 -0.32 -0.04 0.95 0.66 3hs0G1 PRO 859 HA -0.14 0.21 0.71 -0.51 4.44 4.72 3hs0G1 PRO 859 HB2 -0.12 -0.01 -0.06 -0.04 2.28 2.05 3hs0G1 PRO 859 HB3 -0.09 0.01 -0.01 -0.04 2.02 1.89 3hs0G1 PRO 859 HG2 -0.11 0.04 0.01 -0.04 2.03 1.93 3hs0G1 PRO 859 HG3 -0.11 0.02 -0.04 -0.04 2.03 1.85 3hs0G1 PRO 859 HD2 -0.21 0.11 0.15 -0.04 3.68 3.70 3hs0G1 PRO 859 HD3 -0.18 0.20 -0.16 -0.04 3.65 3.47 3hs0G1 PHE 860 H 0.04 0.63 0.36 -0.55 8.34 8.81 3hs0G1 PHE 860 HA 0.02 0.11 0.79 -0.75 4.62 4.78 3hs0G1 PHE 860 HB2 -0.01 -0.01 0.14 -0.04 3.15 3.24 3hs0G1 PHE 860 HB3 -0.00 -0.01 -0.00 -0.04 3.06 3.01 3hs0G1 PHE 860 HD2 0.11 -0.03 -0.01 -0.04 7.28 7.31 3hs0G1 PHE 860 HE2 0.15 -0.02 -0.11 -0.04 7.38 7.35 3hs0G1 PHE 860 HZ 0.07 -0.02 -0.22 -0.04 7.32 7.11 3hs0G1 VAL 861 H 0.03 0.15 0.13 -0.55 8.24 8.00 3hs0G1 VAL 861 HA -0.01 0.26 0.99 -0.75 4.13 4.62 3hs0G1 VAL 861 HB -0.04 -0.05 0.12 -0.04 2.12 2.11 3hs0G1 VAL 861 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.80 3hs0G1 VAL 861 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.80 3hs0G1 ILE 862 H -0.05 0.62 0.40 -0.55 8.25 8.67 3hs0G1 ILE 862 HA -0.04 0.26 0.90 -0.75 4.18 4.55 3hs0G1 ILE 862 HB -0.26 -0.01 0.01 -0.04 1.89 1.60 3hs0G1 ILE 862 HG12 -0.17 0.04 -0.00 -0.04 1.49 1.31 3hs0G1 ILE 862 HG13 -0.29 0.01 -0.36 -0.04 1.21 0.52 3hs0G1 ILE 862 HG23 -0.13 -0.01 -0.36 -0.04 0.93 0.40 3hs0G1 ILE 862 HD13 -0.67 -0.01 -0.14 -0.04 0.88 0.02 3hs0G1 VAL 863 H 0.00 0.57 0.25 -0.55 8.24 8.51 3hs0G1 VAL 863 HA -0.01 0.23 0.83 -0.75 4.13 4.42 3hs0G1 VAL 863 HB 0.03 -0.10 0.17 -0.04 2.12 2.18 3hs0G1 VAL 863 HG13 0.02 0.02 -0.29 -0.04 0.97 0.68 3hs0G1 VAL 863 HG23 -0.00 0.00 -0.19 -0.04 0.95 0.72 3hs0G1 PRO 864 HA 0.36 0.09 0.52 -0.51 4.44 4.91 3hs0G1 PRO 864 HB2 0.08 -0.07 0.00 -0.04 2.28 2.25 3hs0G1 PRO 864 HB3 0.18 0.10 -0.01 -0.04 2.02 2.26 3hs0G1 PRO 864 HG2 0.03 0.12 -0.06 -0.04 2.03 2.07 3hs0G1 PRO 864 HG3 -0.00 0.01 -0.07 -0.04 2.03 1.93 3hs0G1 PRO 864 HD2 0.01 0.17 0.11 -0.04 3.68 3.93 3hs0G1 PRO 864 HD3 -0.05 0.17 -0.08 -0.04 3.65 3.65 3hs0G1 LEU 865 H 0.02 0.68 0.47 -0.55 8.37 8.99 3hs0G1 LEU 865 HA 0.01 0.10 0.92 -0.75 4.35 4.62 3hs0G1 LEU 865 HB2 -0.07 0.12 0.04 -0.04 1.64 1.70 3hs0G1 LEU 865 HB3 -0.02 -0.07 0.08 -0.04 1.64 1.58 3hs0G1 LEU 865 HG 0.04 0.09 -0.07 -0.04 1.64 1.66 3hs0G1 LEU 865 HD13 0.00 0.01 -0.15 -0.04 0.93 0.75 3hs0G1 LEU 865 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.75 3hs0G1 GLU 866 H -0.12 0.15 0.21 -0.55 8.60 8.29 3hs0G1 GLU 866 HA -0.02 0.16 0.96 -0.75 4.29 4.65 3hs0G1 GLU 866 HB2 -0.42 -0.06 0.05 -0.04 2.09 1.63 3hs0G1 GLU 866 HB3 0.02 0.12 0.05 -0.04 1.99 2.13 3hs0G1 GLU 866 HG2 -0.06 0.04 -0.01 -0.04 2.34 2.27 3hs0G1 GLU 866 HG3 -0.16 -0.02 -0.16 -0.04 2.34 1.97 3hs0G1 GLN 867 H 0.05 0.09 0.12 -0.55 8.47 8.18 3hs0G1 GLN 867 HA 0.08 0.20 0.57 -0.75 4.36 4.46 3hs0G1 GLN 867 HB2 0.04 -0.01 0.03 -0.04 2.15 2.16 3hs0G1 GLN 867 HB3 0.04 -0.04 0.15 -0.04 2.02 2.12 3hs0G1 GLN 867 HG2 0.03 -0.04 -0.30 -0.04 2.40 2.05 3hs0G1 GLN 867 HG3 0.02 0.07 0.14 -0.04 2.39 2.58 3hs0G1 GLN 867 HE21 0.01 -0.08 0.06 -0.04 6.97 6.91 3hs0G1 GLN 867 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 3hs0G1 GLY 868 H 0.04 0.72 0.39 -0.55 8.43 9.04 3hs0G1 GLY 868 HA2 -0.05 -0.03 0.33 -0.51 4.01 3.75 3hs0G1 GLY 868 HA3 -0.11 0.19 0.89 -0.51 4.01 4.47 3hs0G1 LEU 869 H -0.27 0.15 0.16 -0.55 8.37 7.86 3hs0G1 LEU 869 HA -0.11 0.27 0.85 -0.75 4.35 4.60 3hs0G1 LEU 869 HB2 -0.15 -0.01 0.11 -0.04 1.64 1.54 3hs0G1 LEU 869 HB3 -0.09 -0.02 -0.09 -0.04 1.64 1.40 3hs0G1 LEU 869 HG -0.09 -0.03 -0.01 -0.04 1.64 1.47 3hs0G1 LEU 869 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.79 3hs0G1 LEU 869 HD23 -0.09 0.01 -0.21 -0.04 0.89 0.56 3hs0G1 HIS 870 H 0.05 0.48 0.21 -0.55 8.41 8.61 3hs0G1 HIS 870 HA -0.05 0.13 0.91 -0.75 4.63 4.86 3hs0G1 HIS 870 HB2 0.04 0.06 -0.05 -0.04 3.26 3.27 3hs0G1 HIS 870 HB3 -0.34 -0.03 -0.06 -0.04 3.20 2.73 3hs0G1 HIS 870 HD2 -0.00 0.15 -0.41 -0.04 6.97 6.66 3hs0G1 HIS 870 HE1 -0.09 -0.04 -0.06 -0.04 7.75 7.52 3hs0G1 ASP 871 H 0.04 0.12 0.10 -0.55 8.40 8.12 3hs0G1 ASP 871 HA 0.09 0.22 0.40 -0.75 4.63 4.59 3hs0G1 ASP 871 HB2 0.02 -0.04 0.06 -0.04 2.71 2.71 3hs0G1 ASP 871 HB3 0.04 0.03 -0.19 -0.04 2.70 2.53 3hs0G1 VAL 872 H 0.12 0.77 0.35 -0.55 8.24 8.93 3hs0G1 VAL 872 HA 0.17 0.13 0.81 -0.75 4.13 4.48 3hs0G1 VAL 872 HB 0.04 -0.03 0.12 -0.04 2.12 2.20 3hs0G1 VAL 872 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.71 3hs0G1 VAL 872 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 3hs0G1 GLU 873 H 0.02 0.23 0.06 -0.55 8.60 8.37 3hs0G1 GLU 873 HA 0.03 0.44 1.26 -0.75 4.29 5.26 3hs0G1 GLU 873 HB2 0.03 -0.02 -0.16 -0.04 2.09 1.89 3hs0G1 GLU 873 HB3 0.02 -0.05 0.03 -0.04 1.99 1.94 3hs0G1 GLU 873 HG2 0.02 -0.04 -0.32 -0.04 2.34 1.96 3hs0G1 GLU 873 HG3 0.03 0.09 -0.17 -0.04 2.34 2.26 3hs0G1 ILE 874 H 0.01 0.64 0.37 -0.55 8.25 8.72 3hs0G1 ILE 874 HA -0.09 0.24 1.07 -0.75 4.18 4.64 3hs0G1 ILE 874 HB 0.02 -0.06 0.08 -0.04 1.89 1.89 3hs0G1 ILE 874 HG12 -0.50 0.06 -0.07 -0.04 1.49 0.93 3hs0G1 ILE 874 HG13 -0.14 -0.10 -0.41 -0.04 1.21 0.52 3hs0G1 ILE 874 HG23 0.07 0.03 -0.15 -0.04 0.93 0.84 3hs0G1 ILE 874 HD13 0.06 -0.00 -0.13 -0.04 0.88 0.77 3hs0G1 LYS 875 H 0.00 0.52 0.32 -0.55 8.42 8.71 3hs0G1 LYS 875 HA 0.06 0.22 1.20 -0.75 4.32 5.05 3hs0G1 LYS 875 HB2 0.02 -0.06 0.05 -0.04 1.87 1.83 3hs0G1 LYS 875 HB3 0.04 0.05 -0.03 -0.04 1.79 1.81 3hs0G1 LYS 875 HG2 0.05 -0.00 -0.06 -0.04 1.46 1.40 3hs0G1 LYS 875 HG3 0.03 -0.07 -0.39 -0.04 1.46 0.99 3hs0G1 LYS 875 HD2 0.02 -0.07 -0.11 -0.04 1.69 1.50 3hs0G1 LYS 875 HD3 0.04 0.05 -0.07 -0.04 1.68 1.65 3hs0G1 LYS 875 HE2 0.04 -0.08 -0.13 -0.04 2.99 2.78 3hs0G1 LYS 875 HE3 0.03 -0.07 -0.12 -0.04 2.99 2.79 3hs0G1 ALA 876 H 0.13 0.73 0.42 -0.55 8.40 9.14 3hs0G1 ALA 876 HA 0.06 0.40 1.10 -0.75 4.34 5.14 3hs0G1 ALA 876 HB3 0.22 -0.03 -0.07 -0.04 1.41 1.50 3hs0G1 SER 877 H 0.04 0.46 0.37 -0.55 8.46 8.79 3hs0G1 SER 877 HA 0.10 0.22 0.94 -0.75 4.49 5.00 3hs0G1 SER 877 HB2 0.09 0.05 -0.09 -0.04 3.95 3.96 3hs0G1 SER 877 HB3 0.04 -0.03 0.03 -0.04 3.93 3.93 3hs0G1 VAL 878 H -0.09 0.67 0.30 -0.55 8.24 8.57 3hs0G1 VAL 878 HA -0.02 0.13 0.90 -0.75 4.13 4.39 3hs0G1 VAL 878 HB 0.01 -0.10 0.09 -0.04 2.12 2.09 3hs0G1 VAL 878 HG13 0.10 0.05 -0.10 -0.04 0.97 0.98 3hs0G1 VAL 878 HG23 -0.69 -0.00 -0.13 -0.04 0.95 0.08 3hs0G1 GLN 879 H 0.03 0.64 0.32 -0.55 8.47 8.92 3hs0G1 GLN 879 HA -0.52 0.03 0.28 -0.75 4.36 3.40 3hs0G1 GLN 879 HB2 -0.37 0.13 0.11 -0.04 2.15 1.98 3hs0G1 GLN 879 HB3 -0.11 -0.08 0.08 -0.04 2.02 1.87 3hs0G1 GLN 879 HG2 -0.36 -0.03 -0.01 -0.04 2.40 1.96 3hs0G1 GLN 879 HG3 -1.11 0.00 -0.06 -0.04 2.39 1.19 3hs0G1 GLN 879 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.82 3hs0G1 GLN 879 HE22 -0.29 0.10 0.01 -0.04 7.69 7.47 3hs0G1 GLU 880 H -0.26 0.38 0.18 -0.55 8.60 8.35 3hs0G1 GLU 880 HA -0.15 0.05 0.41 -0.75 4.29 3.84 3hs0G1 GLU 880 HB2 -0.13 -0.04 -0.23 -0.04 2.09 1.64 3hs0G1 GLU 880 HB3 -0.12 -0.00 0.25 -0.04 1.99 2.08 3hs0G1 GLU 880 HG2 -0.11 0.00 0.10 -0.04 2.34 2.30 3hs0G1 GLU 880 HG3 -0.13 -0.02 0.10 -0.04 2.34 2.25 3hs0G1 ALA 881 H -0.18 0.38 -0.19 -0.55 8.40 7.86 3hs0G1 ALA 881 HA -0.36 0.07 0.41 -0.75 4.34 3.71 3hs0G1 ALA 881 HB3 -0.66 0.01 -0.03 -0.04 1.41 0.69 3hs0G1 LEU 882 H -0.73 0.15 0.09 -0.55 8.37 7.34 3hs0G1 LEU 882 HA -0.14 0.21 0.67 -0.75 4.35 4.34 3hs0G1 LEU 882 HB2 -0.30 -0.01 0.13 -0.04 1.64 1.42 3hs0G1 LEU 882 HB3 -0.09 0.02 0.24 -0.04 1.64 1.77 3hs0G1 LEU 882 HG -0.16 -0.02 -0.11 -0.04 1.64 1.31 3hs0G1 LEU 882 HD13 -0.07 0.00 0.02 -0.04 0.93 0.83 3hs0G1 LEU 882 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 3hs0G1 TRP 883 H -0.15 0.18 -0.43 -0.55 7.97 7.02 3hs0G1 TRP 883 HA 0.05 0.19 0.91 -0.75 4.62 5.02 3hs0G1 TRP 883 HB2 -0.24 -0.03 0.08 -0.04 3.23 3.00 3hs0G1 TRP 883 HB3 -0.07 0.04 -0.05 -0.04 3.23 3.11 3hs0G1 TRP 883 HD1 0.07 0.12 -0.08 -0.04 7.22 7.29 3hs0G1 TRP 883 HE1 0.05 0.03 -0.03 -0.04 10.20 10.21 3hs0G1 TRP 883 HE3 -0.12 0.00 -0.06 -0.04 7.59 7.37 3hs0G1 TRP 883 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.43 3hs0G1 TRP 883 HZ3 -0.02 0.06 -0.07 -0.04 7.13 7.05 3hs0G1 TRP 883 HH2 0.01 0.01 -0.04 -0.04 7.19 7.14 3hs0G1 SER 884 H 0.32 0.31 0.28 -0.55 8.46 8.82 3hs0G1 SER 884 HA 0.29 0.19 0.97 -0.75 4.49 5.19 3hs0G1 SER 884 HB2 0.15 0.06 0.07 -0.04 3.95 4.19 3hs0G1 SER 884 HB3 0.13 -0.04 -0.20 -0.04 3.93 3.78 3hs0G1 ASP 885 H 0.31 0.67 0.32 -0.55 8.40 9.15 3hs0G1 ASP 885 HA 0.18 0.12 0.53 -0.75 4.63 4.70 3hs0G1 ASP 885 HB2 0.23 0.27 -0.01 -0.04 2.71 3.16 3hs0G1 ASP 885 HB3 0.08 -0.12 -0.02 -0.04 2.70 2.60 3hs0G1 GLY 886 H 0.12 0.29 0.22 -0.55 8.43 8.51 3hs0G1 GLY 886 HA2 0.08 0.31 1.02 -0.51 4.01 4.91 3hs0G1 GLY 886 HA3 0.08 0.00 0.32 -0.51 4.01 3.90 3hs0G1 VAL 887 H 0.08 0.67 0.37 -0.55 8.24 8.80 3hs0G1 VAL 887 HA 0.18 0.24 1.01 -0.75 4.13 4.81 3hs0G1 VAL 887 HB 0.08 -0.06 0.06 -0.04 2.12 2.16 3hs0G1 VAL 887 HG13 0.14 -0.00 -0.16 -0.04 0.97 0.91 3hs0G1 VAL 887 HG23 0.11 0.01 -0.17 -0.04 0.95 0.85 3hs0G1 ARG 888 H 0.18 0.70 0.22 -0.55 8.46 9.00 3hs0G1 ARG 888 HA 0.08 0.32 1.01 -0.75 4.34 5.00 3hs0G1 ARG 888 HB2 0.04 -0.06 -0.12 -0.04 1.90 1.72 3hs0G1 ARG 888 HB3 0.02 0.02 0.05 -0.04 1.80 1.85 3hs0G1 ARG 888 HG2 0.03 -0.03 -0.24 -0.04 1.67 1.39 3hs0G1 ARG 888 HG3 0.04 0.03 -0.23 -0.04 1.67 1.47 3hs0G1 ARG 888 HD2 0.01 -0.03 -0.13 -0.04 3.22 3.03 3hs0G1 ARG 888 HD3 0.01 -0.01 -0.13 -0.04 3.22 3.05 3hs0G1 LYS 889 H 0.10 0.52 0.23 -0.55 8.42 8.71 3hs0G1 LYS 889 HA 0.18 0.21 1.05 -0.75 4.32 5.00 3hs0G1 LYS 889 HB2 0.08 -0.01 -0.01 -0.04 1.87 1.88 3hs0G1 LYS 889 HB3 0.10 0.05 0.07 -0.04 1.79 1.97 3hs0G1 LYS 889 HG2 0.33 0.05 -0.30 -0.04 1.46 1.50 3hs0G1 LYS 889 HG3 0.08 -0.05 -0.14 -0.04 1.46 1.32 3hs0G1 LYS 889 HD2 -0.02 0.11 0.01 -0.04 1.69 1.74 3hs0G1 LYS 889 HD3 0.04 0.00 0.04 -0.04 1.68 1.72 3hs0G1 LYS 889 HE2 -0.76 -0.03 -0.06 -0.04 2.99 2.10 3hs0G1 LYS 889 HE3 -0.24 -0.08 0.02 -0.04 2.99 2.65 3hs0G1 LYS 890 H 0.09 0.16 0.15 -0.55 8.42 8.26 3hs0G1 LYS 890 HA 0.06 0.16 0.59 -0.75 4.32 4.38 3hs0G1 LYS 890 HB2 0.03 0.01 0.09 -0.04 1.87 1.95 3hs0G1 LYS 890 HB3 -0.00 -0.00 -0.14 -0.04 1.79 1.60 3hs0G1 LYS 890 HG2 -0.01 -0.02 -0.28 -0.04 1.46 1.10 3hs0G1 LYS 890 HG3 0.02 -0.01 -0.23 -0.04 1.46 1.19 3hs0G1 LYS 890 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.53 3hs0G1 LYS 890 HD3 -0.03 0.00 -0.09 -0.04 1.68 1.52 3hs0G1 LYS 890 HE2 0.00 0.03 -0.02 -0.04 2.99 2.97 3hs0G1 LYS 890 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 3hs0G1 LEU 891 H 0.10 0.58 0.25 -0.55 8.37 8.76 3hs0G1 LEU 891 HA 0.02 0.17 0.85 -0.75 4.35 4.64 3hs0G1 LEU 891 HB2 0.06 -0.02 -0.07 -0.04 1.64 1.57 3hs0G1 LEU 891 HB3 0.22 0.04 0.14 -0.04 1.64 2.00 3hs0G1 LEU 891 HG 0.07 0.02 -0.29 -0.04 1.64 1.40 3hs0G1 LEU 891 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.80 3hs0G1 LEU 891 HD23 -0.15 -0.01 -0.12 -0.04 0.89 0.57 3hs0G1 LYS 892 H -0.06 0.26 0.09 -0.55 8.42 8.16 3hs0G1 LYS 892 HA -0.05 0.07 0.57 -0.75 4.32 4.15 3hs0G1 LYS 892 HB2 -0.20 -0.02 0.12 -0.04 1.87 1.73 3hs0G1 LYS 892 HB3 -0.22 0.21 0.32 -0.04 1.79 2.06 3hs0G1 LYS 892 HG2 -0.11 -0.05 -0.21 -0.04 1.46 1.05 3hs0G1 LYS 892 HG3 -0.11 -0.06 -0.05 -0.04 1.46 1.20 3hs0G1 LYS 892 HD2 -0.42 0.01 0.04 -0.04 1.69 1.28 3hs0G1 LYS 892 HD3 -0.50 0.03 -0.00 -0.04 1.68 1.17 3hs0G1 LYS 892 HE2 -0.07 -0.03 -0.05 -0.04 2.99 2.80 3hs0G1 LYS 892 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.84 3hs0G1 VAL 893 H 0.02 0.72 0.38 -0.55 8.24 8.81 3hs0G1 VAL 893 HA 0.04 0.27 1.14 -0.75 4.13 4.83 3hs0G1 VAL 893 HB 0.15 -0.04 0.25 -0.04 2.12 2.44 3hs0G1 VAL 893 HG13 0.08 0.01 -0.25 -0.04 0.97 0.76 3hs0G1 VAL 893 HG23 0.20 0.03 -0.17 -0.04 0.95 0.97 3hs0G1 VAL 894 H 0.02 0.43 0.24 -0.55 8.24 8.39 3hs0G1 VAL 894 HA 0.02 0.08 0.78 -0.75 4.13 4.26 3hs0G1 VAL 894 HB 0.03 0.03 0.09 -0.04 2.12 2.23 3hs0G1 VAL 894 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 3hs0G1 VAL 894 HG23 0.03 0.08 -0.17 -0.04 0.95 0.84 3hs0G1 PRO 895 HA 0.02 0.04 0.54 -0.51 4.44 4.53 3hs0G1 PRO 895 HB2 0.02 0.17 -0.02 -0.04 2.28 2.41 3hs0G1 PRO 895 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 3hs0G1 PRO 895 HG2 0.02 0.02 0.09 -0.04 2.03 2.11 3hs0G1 PRO 895 HG3 0.02 0.02 0.11 -0.04 2.03 2.13 3hs0G1 PRO 895 HD2 0.02 0.12 0.17 -0.04 3.68 3.94 3hs0G1 PRO 895 HD3 0.02 0.09 0.29 -0.04 3.65 4.00 3hs0G1 GLU 896 H 0.02 0.08 0.15 -0.55 8.60 8.30 3hs0G1 GLU 896 HA 0.02 0.07 0.48 -0.75 4.29 4.10 3hs0G1 GLU 896 HB2 0.01 -0.03 0.09 -0.04 2.09 2.11 3hs0G1 GLU 896 HB3 0.01 0.10 0.12 -0.04 1.99 2.19 3hs0G1 GLU 896 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.20 3hs0G1 GLU 896 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 3hs0G1 GLY 897 H 0.01 0.08 0.16 -0.55 8.43 8.14 3hs0G1 GLY 897 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 3hs0G1 GLY 897 HA3 0.01 0.17 0.65 -0.51 4.01 4.33 3hs0G1 VAL 898 H 0.01 0.18 0.14 -0.55 8.24 8.02 3hs0G1 VAL 898 HA 0.01 0.20 0.95 -0.75 4.13 4.54 3hs0G1 VAL 898 HB 0.01 -0.03 0.00 -0.04 2.12 2.06 3hs0G1 VAL 898 HG13 0.01 0.04 -0.05 -0.04 0.97 0.92 3hs0G1 VAL 898 HG23 0.01 0.00 -0.12 -0.04 0.95 0.80 3hs0G1 GLN 899 H 0.01 0.15 0.10 -0.55 8.47 8.19 3hs0G1 GLN 899 HA 0.01 0.07 0.58 -0.75 4.36 4.26 3hs0G1 GLN 899 HB2 0.02 0.01 0.09 -0.04 2.15 2.23 3hs0G1 GLN 899 HB3 0.01 -0.03 0.13 -0.04 2.02 2.10 3hs0G1 GLN 899 HG2 0.01 0.13 -0.09 -0.04 2.40 2.40 3hs0G1 GLN 899 HG3 0.01 0.01 0.05 -0.04 2.39 2.42 3hs0G1 GLN 899 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.91 3hs0G1 GLN 899 HE22 0.02 0.02 -0.00 -0.04 7.69 7.69 3hs0G1 LYS 900 H 0.01 0.15 0.23 -0.55 8.42 8.25 3hs0G1 LYS 900 HA 0.01 0.20 0.85 -0.75 4.32 4.62 3hs0G1 LYS 900 HB2 0.00 -0.02 0.03 -0.04 1.87 1.84 3hs0G1 LYS 900 HB3 0.00 -0.05 0.10 -0.04 1.79 1.80 3hs0G1 LYS 900 HG2 0.00 0.03 -0.08 -0.04 1.46 1.37 3hs0G1 LYS 900 HG3 0.01 0.10 -0.26 -0.04 1.46 1.26 3hs0G1 LYS 900 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 3hs0G1 LYS 900 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.58 3hs0G1 LYS 900 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 3hs0G1 LYS 900 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3hs0G1 SER 901 H 0.00 0.24 0.14 -0.55 8.46 8.30 3hs0G1 SER 901 HA 0.00 0.09 0.62 -0.75 4.49 4.45 3hs0G1 SER 901 HB2 0.00 0.05 0.02 -0.04 3.95 3.98 3hs0G1 SER 901 HB3 0.00 0.10 -0.13 -0.04 3.93 3.87 3hs0G1 ILE 902 H 0.00 0.17 0.14 -0.55 8.25 8.01 3hs0G1 ILE 902 HA 0.00 0.15 0.89 -0.75 4.18 4.47 3hs0G1 ILE 902 HB 0.00 -0.01 0.06 -0.04 1.89 1.90 3hs0G1 ILE 902 HG12 0.00 0.03 -0.06 -0.04 1.49 1.42 3hs0G1 ILE 902 HG13 0.00 -0.07 -0.04 -0.04 1.21 1.06 3hs0G1 ILE 902 HG23 0.00 0.01 -0.09 -0.04 0.93 0.81 3hs0G1 ILE 902 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 3hs0G1 VAL 903 H 0.00 0.20 0.13 -0.55 8.24 8.02 3hs0G1 VAL 903 HA 0.00 0.22 1.05 -0.75 4.13 4.65 3hs0G1 VAL 903 HB 0.00 -0.02 0.13 -0.04 2.12 2.19 3hs0G1 VAL 903 HG13 0.00 -0.00 -0.19 -0.04 0.97 0.74 3hs0G1 VAL 903 HG23 0.00 0.02 -0.18 -0.04 0.95 0.75 3hs0G1 THR 904 H 0.00 0.24 0.13 -0.55 8.28 8.10 3hs0G1 THR 904 HA 0.00 0.17 0.97 -0.75 4.39 4.78 3hs0G1 THR 904 HB 0.00 0.00 0.02 -0.04 4.32 4.31 3hs0G1 THR 904 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17 3hs0G1 ILE 905 H 0.00 0.20 0.13 -0.55 8.25 8.04 3hs0G1 ILE 905 HA 0.00 0.21 0.97 -0.75 4.18 4.61 3hs0G1 ILE 905 HB 0.00 -0.01 0.05 -0.04 1.89 1.89 3hs0G1 ILE 905 HG12 0.00 -0.04 -0.29 -0.04 1.49 1.12 3hs0G1 ILE 905 HG13 0.00 0.01 -0.07 -0.04 1.21 1.11 3hs0G1 ILE 905 HG23 -0.00 -0.00 -0.13 -0.04 0.93 0.75 3hs0G1 ILE 905 HD13 0.00 0.05 -0.10 -0.04 0.88 0.79 3hs0G1 VAL 906 H 0.00 0.28 0.13 -0.55 8.24 8.10 3hs0G1 VAL 906 HA 0.00 0.16 0.80 -0.75 4.13 4.33 3hs0G1 VAL 906 HB 0.00 0.00 -0.00 -0.04 2.12 2.08 3hs0G1 VAL 906 HG13 0.00 0.00 -0.18 -0.04 0.97 0.75 3hs0G1 VAL 906 HG23 0.00 0.01 -0.28 -0.04 0.95 0.63 3hs0G1 LYS 907 H 0.00 0.18 0.06 -0.55 8.42 8.11 3hs0G1 LYS 907 HA -0.00 0.13 0.77 -0.75 4.32 4.47 3hs0G1 LYS 907 HB2 0.00 -0.00 0.13 -0.04 1.87 1.95 3hs0G1 LYS 907 HB3 -0.00 0.04 -0.06 -0.04 1.79 1.73 3hs0G1 LYS 907 HG2 -0.00 -0.05 -0.10 -0.04 1.46 1.27 3hs0G1 LYS 907 HG3 -0.00 0.02 -0.03 -0.04 1.46 1.42 3hs0G1 LYS 907 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 3hs0G1 LYS 907 HD3 -0.00 0.03 -0.12 -0.04 1.68 1.55 3hs0G1 LYS 907 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 3hs0G1 LYS 907 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 3hs0G1 LEU 908 H -0.00 0.22 0.14 -0.55 8.37 8.18 3hs0G1 LEU 908 HA 0.00 0.09 0.69 -0.75 4.35 4.38 3hs0G1 LEU 908 HB2 -0.00 0.02 0.19 -0.04 1.64 1.81 3hs0G1 LEU 908 HB3 -0.00 -0.00 0.00 -0.04 1.64 1.60 3hs0G1 LEU 908 HG -0.00 0.05 -0.12 -0.04 1.64 1.53 3hs0G1 LEU 908 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 3hs0G1 LEU 908 HD23 0.00 0.01 -0.11 -0.04 0.89 0.74 3hs0G1 ASP 909 H -0.00 0.24 -0.03 -0.55 8.40 8.06 3hs0G1 ASP 909 HA -0.00 0.16 0.65 -0.75 4.63 4.69 3hs0G1 ASP 909 HB2 -0.00 0.08 -0.22 -0.04 2.71 2.54 3hs0G1 ASP 909 HB3 -0.00 0.04 0.05 -0.04 2.70 2.75 3hs0G1 PRO 910 HA 0.00 0.09 0.13 -0.51 4.44 4.16 3hs0G1 PRO 910 HB2 -0.00 0.13 -0.13 -0.04 2.28 2.24 3hs0G1 PRO 910 HB3 0.00 0.06 -0.18 -0.04 2.02 1.86 3hs0G1 PRO 910 HG2 -0.00 0.11 0.01 -0.04 2.03 2.11 3hs0G1 PRO 910 HG3 -0.00 0.02 -0.01 -0.04 2.03 2.00 3hs0G1 PRO 910 HD2 -0.00 0.07 0.11 -0.04 3.68 3.82 3hs0G1 PRO 910 HD3 -0.00 0.20 -0.11 -0.04 3.65 3.70 3hs0G1 ARG 911 H -0.00 0.14 -0.15 -0.55 8.46 7.89 3hs0G1 ARG 911 HA -0.00 0.24 0.32 -0.75 4.34 4.15 3hs0G1 ARG 911 HB2 -0.00 0.02 0.08 -0.04 1.90 1.95 3hs0G1 ARG 911 HB3 -0.00 -0.01 -0.05 -0.04 1.80 1.70 3hs0G1 ARG 911 HG2 -0.00 0.00 -0.01 -0.04 1.67 1.63 3hs0G1 ARG 911 HG3 -0.00 -0.02 -0.08 -0.04 1.67 1.53 3hs0G1 ARG 911 HD2 -0.00 0.09 0.06 -0.04 3.22 3.33 3hs0G1 ARG 911 HD3 -0.00 0.06 0.05 -0.04 3.22 3.29 3hs0G1 ALA 912 H -0.00 0.23 -0.70 -0.55 8.40 7.39 3hs0G1 ALA 912 HA -0.00 0.03 0.32 -0.75 4.34 3.93 3hs0G1 ALA 912 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 3hs0G1 LYS 913 H 0.00 0.35 -0.75 -0.55 8.42 7.47 3hs0G1 LYS 913 HA 0.00 0.16 0.89 -0.75 4.32 4.62 3hs0G1 LYS 913 HB2 0.00 0.16 0.08 -0.04 1.87 2.06 3hs0G1 LYS 913 HB3 0.00 -0.08 0.20 -0.04 1.79 1.87 3hs0G1 LYS 913 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 3hs0G1 LYS 913 HG3 0.00 -0.01 -0.35 -0.04 1.46 1.05 3hs0G1 LYS 913 HD2 0.00 0.02 -0.02 -0.04 1.69 1.66 3hs0G1 LYS 913 HD3 0.00 0.05 0.12 -0.04 1.68 1.81 3hs0G1 LYS 913 HE2 0.00 -0.09 0.04 -0.04 2.99 2.90 3hs0G1 LYS 913 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 3hs0G1 GLY 914 H 0.00 0.45 -0.04 -0.55 8.43 8.29 3hs0G1 GLY 914 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 3hs0G1 GLY 914 HA3 0.00 0.16 0.85 -0.51 4.01 4.51 3hs0G1 VAL 915 H 0.00 0.13 0.15 -0.55 8.24 7.97 3hs0G1 VAL 915 HA 0.00 0.12 0.54 -0.75 4.13 4.03 3hs0G1 VAL 915 HB 0.00 0.04 0.07 -0.04 2.12 2.19 3hs0G1 VAL 915 HG13 0.00 0.00 0.09 -0.04 0.97 1.02 3hs0G1 VAL 915 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 3hs0G1 GLY 916 H 0.00 0.08 -0.12 -0.55 8.43 7.84 3hs0G1 GLY 916 HA2 0.00 0.13 0.40 -0.51 4.01 4.03 3hs0G1 GLY 916 HA3 0.00 -0.02 0.26 -0.51 4.01 3.74 3hs0G1 GLY 917 H 0.00 0.14 -0.92 -0.55 8.43 7.11 3hs0G1 GLY 917 HA2 0.00 0.00 0.18 -0.51 4.01 3.68 3hs0G1 GLY 917 HA3 0.00 0.04 -0.06 -0.51 4.01 3.48 3hs0G1 THR 918 H 0.00 0.22 0.13 -0.55 8.28 8.09 3hs0G1 THR 918 HA 0.00 0.14 0.66 -0.75 4.39 4.44 3hs0G1 THR 918 HB 0.00 -0.06 -0.15 -0.04 4.32 4.08 3hs0G1 THR 918 HG23 0.00 0.03 0.03 -0.04 1.22 1.24 3hs0G1 GLN 919 H 0.00 0.21 0.10 -0.55 8.47 8.24 3hs0G1 GLN 919 HA 0.00 0.20 0.70 -0.75 4.36 4.50 3hs0G1 GLN 919 HB2 0.00 -0.04 0.05 -0.04 2.15 2.12 3hs0G1 GLN 919 HB3 0.00 0.02 -0.14 -0.04 2.02 1.86 3hs0G1 GLN 919 HG2 0.00 0.12 -0.03 -0.04 2.40 2.44 3hs0G1 GLN 919 HG3 0.00 -0.08 -0.32 -0.04 2.39 1.95 3hs0G1 GLN 919 HE21 0.00 0.36 0.15 -0.04 6.97 7.44 3hs0G1 GLN 919 HE22 0.00 0.27 -0.05 -0.04 7.69 7.87 3hs0G1 LEU 920 H 0.00 0.26 -0.00 -0.55 8.37 8.09 3hs0G1 LEU 920 HA 0.00 0.17 0.77 -0.75 4.35 4.54 3hs0G1 LEU 920 HB2 0.00 0.01 -0.09 -0.04 1.64 1.52 3hs0G1 LEU 920 HB3 0.00 -0.01 0.08 -0.04 1.64 1.67 3hs0G1 LEU 920 HG 0.00 0.02 0.00 -0.04 1.64 1.62 3hs0G1 LEU 920 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 3hs0G1 LEU 920 HD23 0.00 -0.01 -0.22 -0.04 0.89 0.61 3hs0G1 GLU 921 H 0.00 0.24 -0.01 -0.55 8.60 8.28 3hs0G1 GLU 921 HA 0.00 0.17 0.87 -0.75 4.29 4.58 3hs0G1 GLU 921 HB2 0.00 0.00 0.04 -0.04 2.09 2.09 3hs0G1 GLU 921 HB3 0.00 0.02 -0.13 -0.04 1.99 1.85 3hs0G1 GLU 921 HG2 0.00 -0.09 -0.36 -0.04 2.34 1.85 3hs0G1 GLU 921 HG3 0.00 0.01 -0.15 -0.04 2.34 2.16 3hs0G1 VAL 922 H 0.00 0.23 0.03 -0.55 8.24 7.95 3hs0G1 VAL 922 HA 0.00 0.18 0.86 -0.75 4.13 4.42 3hs0G1 VAL 922 HB 0.00 -0.00 0.12 -0.04 2.12 2.20 3hs0G1 VAL 922 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.74 3hs0G1 VAL 922 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 3hs0G1 ILE 923 H 0.00 0.25 -0.05 -0.55 8.25 7.90 3hs0G1 ILE 923 HA 0.00 0.11 0.81 -0.75 4.18 4.34 3hs0G1 ILE 923 HB 0.00 0.00 0.10 -0.04 1.89 1.95 3hs0G1 ILE 923 HG12 0.00 0.02 -0.09 -0.04 1.49 1.37 3hs0G1 ILE 923 HG13 0.00 -0.06 -0.27 -0.04 1.21 0.84 3hs0G1 ILE 923 HG23 0.00 0.04 -0.08 -0.04 0.93 0.85 3hs0G1 ILE 923 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 3hs0G1 LYS 924 H 0.00 0.14 0.02 -0.55 8.42 8.02 3hs0G1 LYS 924 HA 0.00 0.08 0.38 -0.75 4.32 4.03 3hs0G1 LYS 924 HB2 0.00 0.01 0.04 -0.04 1.87 1.88 3hs0G1 LYS 924 HB3 0.00 0.02 0.07 -0.04 1.79 1.84 3hs0G1 LYS 924 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 3hs0G1 LYS 924 HG3 0.00 0.02 -0.09 -0.04 1.46 1.34 3hs0G1 LYS 924 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 3hs0G1 LYS 924 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 3hs0G1 LYS 924 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3hs0G1 LYS 924 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 3hs0G1 ALA 925 H 0.00 0.07 0.10 -0.55 8.40 8.02 3hs0G1 ALA 925 HA 0.00 0.02 0.41 -0.75 4.34 4.02 3hs0G1 ALA 925 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 3hs0G1 ARG 926 H 0.00 0.07 0.15 -0.55 8.46 8.13 3hs0G1 ARG 926 HA 0.00 0.08 0.44 -0.75 4.34 4.11 3hs0G1 ARG 926 HB2 0.00 -0.03 0.04 -0.04 1.90 1.87 3hs0G1 ARG 926 HB3 0.00 0.03 -0.03 -0.04 1.80 1.76 3hs0G1 ARG 926 HG2 0.00 -0.03 -0.04 -0.04 1.67 1.56 3hs0G1 ARG 926 HG3 0.00 0.12 -0.04 -0.04 1.67 1.71 3hs0G1 ARG 926 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 3hs0G1 ARG 926 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 3hs0G1 LYS 927 H 0.00 0.13 0.15 -0.55 8.42 8.14 3hs0G1 LYS 927 HA 0.00 0.10 0.60 -0.75 4.32 4.26 3hs0G1 LYS 927 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 3hs0G1 LYS 927 HB3 0.00 -0.01 0.05 -0.04 1.79 1.79 3hs0G1 LYS 927 HG2 0.00 0.07 -0.01 -0.04 1.46 1.48 3hs0G1 LYS 927 HG3 0.00 -0.02 0.12 -0.04 1.46 1.52 3hs0G1 LYS 927 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 3hs0G1 LYS 927 HD3 0.00 0.01 0.01 -0.04 1.68 1.65 3hs0G1 LYS 927 HE2 0.00 0.02 0.00 -0.04 2.99 2.98 3hs0G1 LYS 927 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 3hs0G1 LEU 928 H 0.00 0.19 0.03 -0.55 8.37 8.04 3hs0G1 LEU 928 HA 0.00 0.12 0.71 -0.75 4.35 4.42 3hs0G1 LEU 928 HB2 0.00 -0.04 0.14 -0.04 1.64 1.70 3hs0G1 LEU 928 HB3 0.00 0.07 -0.13 -0.04 1.64 1.54 3hs0G1 LEU 928 HG 0.00 0.14 -0.35 -0.04 1.64 1.39 3hs0G1 LEU 928 HD13 0.00 -0.02 0.04 -0.04 0.93 0.92 3hs0G1 LEU 928 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.81 3hs0G1 ASP 929 H 0.00 0.20 -0.00 -0.55 8.40 8.06 3hs0G1 ASP 929 HA 0.00 0.23 0.51 -0.75 4.63 4.62 3hs0G1 ASP 929 HB2 0.00 -0.06 0.07 -0.04 2.71 2.68 3hs0G1 ASP 929 HB3 0.00 0.05 0.13 -0.04 2.70 2.85 3hs0G1 ASP 930 H 0.00 0.10 -0.41 -0.55 8.40 7.54 3hs0G1 ASP 930 HA 0.00 0.19 0.78 -0.75 4.63 4.85 3hs0G1 ASP 930 HB2 0.00 0.02 -0.09 -0.04 2.71 2.61 3hs0G1 ASP 930 HB3 0.00 0.02 0.08 -0.04 2.70 2.77 3hs0G1 ARG 931 H 0.00 0.14 -0.06 -0.55 8.46 8.00 3hs0G1 ARG 931 HA 0.01 -0.04 0.10 -0.75 4.34 3.65 3hs0G1 ARG 931 HB2 0.00 0.05 0.15 -0.04 1.90 2.06 3hs0G1 ARG 931 HB3 0.00 -0.03 0.09 -0.04 1.80 1.82 3hs0G1 ARG 931 HG2 0.01 0.30 -0.32 -0.04 1.67 1.62 3hs0G1 ARG 931 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.57 3hs0G1 ARG 931 HD2 0.00 0.02 -0.07 -0.04 3.22 3.13 3hs0G1 ARG 931 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 3hs0G1 VAL 932 H 0.01 0.07 0.13 -0.55 8.24 7.90 3hs0G1 VAL 932 HA 0.01 0.09 0.55 -0.75 4.13 4.02 3hs0G1 VAL 932 HB 0.01 -0.06 0.08 -0.04 2.12 2.11 3hs0G1 VAL 932 HG13 0.01 0.04 -0.10 -0.04 0.97 0.88 3hs0G1 VAL 932 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 3hs0G1 PRO 933 HA 0.00 0.01 0.44 -0.51 4.44 4.38 3hs0G1 PRO 933 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 3hs0G1 PRO 933 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 3hs0G1 PRO 933 HG2 0.00 0.00 0.09 -0.04 2.03 2.08 3hs0G1 PRO 933 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 3hs0G1 PRO 933 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 3hs0G1 PRO 933 HD3 0.00 0.20 0.31 -0.04 3.65 4.12 3hs0G1 ASP 934 H 0.00 0.12 0.18 -0.55 8.40 8.16 3hs0G1 ASP 934 HA 0.00 -0.01 0.31 -0.75 4.63 4.18 3hs0G1 ASP 934 HB2 0.00 -0.08 -0.44 -0.04 2.71 2.16 3hs0G1 ASP 934 HB3 0.01 0.14 0.14 -0.04 2.70 2.95 3hs0G1 THR 935 H 0.01 0.18 -0.13 -0.55 8.28 7.78 3hs0G1 THR 935 HA 0.01 0.18 0.93 -0.75 4.39 4.75 3hs0G1 THR 935 HB 0.01 -0.06 0.10 -0.04 4.32 4.33 3hs0G1 THR 935 HG23 0.01 0.03 -0.21 -0.04 1.22 1.01 3hs0G1 GLU 936 H 0.01 0.11 0.12 -0.55 8.60 8.29 3hs0G1 GLU 936 HA 0.00 0.05 0.47 -0.75 4.29 4.06 3hs0G1 GLU 936 HB2 0.01 -0.02 0.12 -0.04 2.09 2.15 3hs0G1 GLU 936 HB3 0.00 0.05 -0.07 -0.04 1.99 1.93 3hs0G1 GLU 936 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 3hs0G1 GLU 936 HG3 0.00 -0.01 -0.02 -0.04 2.34 2.28 3hs0G1 ILE 937 H 0.00 0.16 0.22 -0.55 8.25 8.08 3hs0G1 ILE 937 HA 0.01 0.19 0.91 -0.75 4.18 4.53 3hs0G1 ILE 937 HB 0.00 -0.04 0.08 -0.04 1.89 1.90 3hs0G1 ILE 937 HG12 0.00 0.06 -0.10 -0.04 1.49 1.41 3hs0G1 ILE 937 HG13 0.00 0.05 -0.03 -0.04 1.21 1.19 3hs0G1 ILE 937 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.81 3hs0G1 ILE 937 HD13 0.00 -0.01 -0.00 -0.04 0.88 0.83 3hs0G1 GLU 938 H 0.00 0.25 0.12 -0.55 8.60 8.43 3hs0G1 GLU 938 HA 0.00 0.16 0.94 -0.75 4.29 4.64 3hs0G1 GLU 938 HB2 0.00 0.01 -0.19 -0.04 2.09 1.88 3hs0G1 GLU 938 HB3 0.01 0.00 0.03 -0.04 1.99 1.98 3hs0G1 GLU 938 HG2 0.00 -0.02 -0.18 -0.04 2.34 2.10 3hs0G1 GLU 938 HG3 0.00 0.00 0.02 -0.04 2.34 2.32 3hs0G1 THR 939 H 0.00 0.22 0.13 -0.55 8.28 8.08 3hs0G1 THR 939 HA 0.00 0.18 0.95 -0.75 4.39 4.77 3hs0G1 THR 939 HB 0.00 -0.00 0.09 -0.04 4.32 4.36 3hs0G1 THR 939 HG23 0.00 -0.00 -0.19 -0.04 1.22 0.99 3hs0G1 LYS 940 H 0.00 0.24 0.15 -0.55 8.42 8.25 3hs0G1 LYS 940 HA 0.00 0.18 0.95 -0.75 4.32 4.70 3hs0G1 LYS 940 HB2 0.00 0.00 0.11 -0.04 1.87 1.94 3hs0G1 LYS 940 HB3 0.00 0.02 -0.06 -0.04 1.79 1.71 3hs0G1 LYS 940 HG2 0.00 0.07 -0.12 -0.04 1.46 1.37 3hs0G1 LYS 940 HG3 0.00 -0.02 -0.23 -0.04 1.46 1.17 3hs0G1 LYS 940 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.60 3hs0G1 LYS 940 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 3hs0G1 LYS 940 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 3hs0G1 LYS 940 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 3hs0G1 ILE 941 H 0.00 0.22 0.06 -0.55 8.25 7.98 3hs0G1 ILE 941 HA 0.00 0.17 0.92 -0.75 4.18 4.52 3hs0G1 ILE 941 HB 0.00 -0.01 0.17 -0.04 1.89 2.01 3hs0G1 ILE 941 HG12 0.00 0.04 -0.17 -0.04 1.49 1.31 3hs0G1 ILE 941 HG13 0.00 -0.02 -0.10 -0.04 1.21 1.05 3hs0G1 ILE 941 HG23 0.00 0.01 -0.08 -0.04 0.93 0.82 3hs0G1 ILE 941 HD13 0.00 0.01 -0.02 -0.04 0.88 0.82 3hs0G1 ILE 942 H 0.00 0.22 0.10 -0.55 8.25 8.03 3hs0G1 ILE 942 HA -0.00 0.18 0.89 -0.75 4.18 4.49 3hs0G1 ILE 942 HB -0.00 -0.00 -0.00 -0.04 1.89 1.85 3hs0G1 ILE 942 HG12 -0.00 0.02 -0.08 -0.04 1.49 1.39 3hs0G1 ILE 942 HG13 -0.00 -0.03 -0.34 -0.04 1.21 0.79 3hs0G1 ILE 942 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.80 3hs0G1 ILE 942 HD13 0.00 0.02 -0.04 -0.04 0.88 0.81 3hs0G1 ILE 943 H -0.00 0.23 0.13 -0.55 8.25 8.06 3hs0G1 ILE 943 HA -0.00 0.18 0.95 -0.75 4.18 4.56 3hs0G1 ILE 943 HB -0.00 -0.02 0.11 -0.04 1.89 1.94 3hs0G1 ILE 943 HG12 -0.00 -0.09 -0.62 -0.04 1.49 0.74 3hs0G1 ILE 943 HG13 -0.00 0.01 -0.08 -0.04 1.21 1.10 3hs0G1 ILE 943 HG23 -0.00 0.01 -0.12 -0.04 0.93 0.78 3hs0G1 ILE 943 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 3hs0G1 GLN 944 H -0.00 0.19 0.12 -0.55 8.47 8.24 3hs0G1 GLN 944 HA -0.00 0.17 0.95 -0.75 4.36 4.72 3hs0G1 GLN 944 HB2 -0.00 -0.03 0.07 -0.04 2.15 2.15 3hs0G1 GLN 944 HB3 -0.00 0.13 0.03 -0.04 2.02 2.14 3hs0G1 GLN 944 HG2 -0.00 0.02 0.02 -0.04 2.40 2.40 3hs0G1 GLN 944 HG3 -0.00 0.04 -0.08 -0.04 2.39 2.31 3hs0G1 GLN 944 HE21 -0.00 -0.00 -0.05 -0.04 6.97 6.88 3hs0G1 GLN 944 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.62 3hs0G1 GLY 945 H -0.00 0.12 0.11 -0.55 8.43 8.12 3hs0G1 GLY 945 HA2 -0.00 0.12 0.72 -0.51 4.01 4.34 3hs0G1 GLY 945 HA3 -0.00 0.05 0.29 -0.51 4.01 3.84 3hs0G1 ASP 946 H -0.00 0.12 0.16 -0.55 8.40 8.13 3hs0G1 ASP 946 HA -0.00 0.19 0.71 -0.75 4.63 4.77 3hs0G1 ASP 946 HB2 -0.00 -0.02 0.16 -0.04 2.71 2.82 3hs0G1 ASP 946 HB3 -0.00 -0.01 -0.01 -0.04 2.70 2.65 3hs0G1 PRO 947 HA -0.00 0.10 0.19 -0.51 4.44 4.21 3hs0G1 PRO 947 HB2 -0.00 0.01 0.06 -0.04 2.28 2.31 3hs0G1 PRO 947 HB3 -0.00 0.03 0.06 -0.04 2.02 2.08 3hs0G1 PRO 947 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 3hs0G1 PRO 947 HG3 -0.00 0.06 0.06 -0.04 2.03 2.10 3hs0G1 PRO 947 HD2 -0.00 0.07 0.16 -0.04 3.68 3.87 3hs0G1 PRO 947 HD3 -0.00 0.28 0.27 -0.04 3.65 4.16