============================================================================= 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 -36.266 35.661 -53.815 -99.200 -91.000 PHE 15 1.000 -26.340 18.832 -40.997 -99.200 -91.000 TRP 19 1.040 -22.351 17.182 -30.591 -99.200 -91.000 TRP6 19 1.020 -22.102 19.342 -29.688 -99.200 -91.000 TRP 21 1.040 -15.674 10.227 -25.802 -99.200 -91.000 TRP6 21 1.020 -17.555 9.135 -24.895 -99.200 -91.000 PHE 42 1.000 -21.502 23.086 -25.137 -99.200 -91.000 TYR 43 0.840 -19.150 29.670 -30.048 -99.200 -91.000 TRP 51 1.040 -27.324 19.568 -30.479 -99.200 -91.000 TRP6 51 1.020 -26.525 17.851 -31.873 -99.200 -91.000 PHE 58 1.000 -13.876 7.276 -9.230 -99.200 -91.000 TYR 70 0.840 -29.378 21.898 -20.342 -99.200 -91.000 PHE 78 1.000 -37.079 29.613 -45.358 -99.200 -91.000 PHE 79 1.000 -36.348 23.851 -39.863 -99.200 -91.000 TYR 86 0.840 -25.940 2.828 -45.138 -99.200 -91.000 HIS 101 0.900 -40.212 21.382 -41.813 -99.200 -91.000 TYR 103 0.840 -42.069 25.100 -37.765 -99.200 -91.000 TYR 109 0.840 -42.591 34.457 -54.929 -99.200 -91.000 TYR 116 0.840 -22.527 21.062 -62.522 -99.200 -91.000 PHE 120 1.000 -25.227 14.233 -56.889 -99.200 -91.000 TYR 130 0.840 -34.957 23.227 -61.222 -99.200 -91.000 PHE 134 1.000 -41.592 26.802 -53.607 -99.200 -91.000 PHE 146 1.000 -34.563 20.409 -55.125 -99.200 -91.000 HIS 156 0.900 -19.754 11.659 -55.387 -99.200 -91.000 TRP 169 1.040 -36.665 35.172 -40.950 -99.200 -91.000 TRP6 169 1.020 -38.781 36.099 -41.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hs0B1 ASP 715 HA 0.03 -0.07 0.21 -0.75 4.63 4.05 3hs0B1 ASP 715 HB2 0.01 0.00 -0.02 -0.04 2.71 2.66 3hs0B1 ASP 715 HB3 0.04 0.01 0.04 -0.04 2.70 2.75 3hs0B1 GLY 716 H -0.03 0.15 0.07 -0.55 8.43 8.07 3hs0B1 GLY 716 HA2 -0.10 -0.00 0.41 -0.51 4.01 3.81 3hs0B1 GLY 716 HA3 -0.21 0.10 0.61 -0.51 4.01 4.01 3hs0B1 PHE 717 H 0.04 0.15 -0.97 -0.55 8.34 7.01 3hs0B1 PHE 717 HA -0.02 0.13 0.45 -0.75 4.62 4.43 3hs0B1 PHE 717 HB2 -0.02 0.07 -0.14 -0.04 3.15 3.03 3hs0B1 PHE 717 HB3 -0.02 -0.06 -0.01 -0.04 3.06 2.93 3hs0B1 PHE 717 HD2 -0.03 0.06 -0.24 -0.04 7.28 7.03 3hs0B1 PHE 717 HE2 -0.09 0.02 -0.04 -0.04 7.38 7.23 3hs0B1 PHE 717 HZ -0.30 -0.01 -0.27 -0.04 7.32 6.70 3hs0B1 ILE 718 H 0.22 0.15 0.01 -0.55 8.25 8.07 3hs0B1 ILE 718 HA 0.06 0.13 0.77 -0.75 4.18 4.38 3hs0B1 ILE 718 HB 0.09 -0.04 0.04 -0.04 1.89 1.94 3hs0B1 ILE 718 HG12 0.05 0.09 -0.11 -0.04 1.49 1.48 3hs0B1 ILE 718 HG13 0.04 0.07 -0.11 -0.04 1.21 1.17 3hs0B1 ILE 718 HG23 0.05 0.00 -0.26 -0.04 0.93 0.68 3hs0B1 ILE 718 HD13 0.01 0.01 -0.01 -0.04 0.88 0.84 3hs0B1 ALA 719 H 0.04 0.14 0.08 -0.55 8.40 8.12 3hs0B1 ALA 719 HA 0.03 0.07 0.34 -0.75 4.34 4.03 3hs0B1 ALA 719 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 3hs0B1 ASP 720 H 0.02 0.15 0.15 -0.55 8.40 8.17 3hs0B1 ASP 720 HA 0.01 0.12 0.23 -0.75 4.63 4.24 3hs0B1 ASP 720 HB2 0.00 0.03 0.12 -0.04 2.71 2.82 3hs0B1 ASP 720 HB3 0.01 -0.03 0.07 -0.04 2.70 2.71 3hs0B1 SER 721 H 0.02 0.03 -0.29 -0.55 8.46 7.67 3hs0B1 SER 721 HA 0.02 0.16 0.32 -0.75 4.49 4.23 3hs0B1 SER 721 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 3hs0B1 SER 721 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 3hs0B1 ASP 722 H 0.02 0.43 -0.42 -0.55 8.40 7.89 3hs0B1 ASP 722 HA 0.02 0.14 0.71 -0.75 4.63 4.76 3hs0B1 ASP 722 HB2 0.03 0.09 -0.02 -0.04 2.71 2.77 3hs0B1 ASP 722 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 3hs0B1 ILE 723 H 0.03 0.28 -0.26 -0.55 8.25 7.76 3hs0B1 ILE 723 HA 0.06 0.06 0.62 -0.75 4.18 4.17 3hs0B1 ILE 723 HB 0.04 0.18 0.13 -0.04 1.89 2.20 3hs0B1 ILE 723 HG12 0.09 -0.02 -0.10 -0.04 1.49 1.41 3hs0B1 ILE 723 HG13 0.05 0.02 -0.19 -0.04 1.21 1.05 3hs0B1 ILE 723 HG23 0.07 -0.04 -0.31 -0.04 0.93 0.60 3hs0B1 ILE 723 HD13 0.05 -0.01 -0.16 -0.04 0.88 0.71 3hs0B1 ILE 724 H 0.05 0.20 0.02 -0.55 8.25 7.97 3hs0B1 ILE 724 HA 0.02 0.18 0.84 -0.75 4.18 4.47 3hs0B1 ILE 724 HB 0.03 -0.03 0.13 -0.04 1.89 1.98 3hs0B1 ILE 724 HG12 0.03 0.12 -0.16 -0.04 1.49 1.44 3hs0B1 ILE 724 HG13 0.01 -0.04 -0.05 -0.04 1.21 1.09 3hs0B1 ILE 724 HG23 0.00 0.02 -0.11 -0.04 0.93 0.79 3hs0B1 ILE 724 HD13 0.01 0.04 -0.36 -0.04 0.88 0.53 3hs0B1 SER 725 H 0.02 0.19 0.00 -0.55 8.46 8.13 3hs0B1 SER 725 HA 0.05 -0.01 0.28 -0.75 4.49 4.06 3hs0B1 SER 725 HB2 0.02 -0.02 -0.07 -0.04 3.95 3.84 3hs0B1 SER 725 HB3 0.04 0.01 -0.39 -0.04 3.93 3.55 3hs0B1 ARG 726 H 0.08 0.56 0.41 -0.55 8.46 8.96 3hs0B1 ARG 726 HA -0.03 0.04 0.69 -0.75 4.34 4.28 3hs0B1 ARG 726 HB2 0.26 -0.01 0.21 -0.04 1.90 2.32 3hs0B1 ARG 726 HB3 0.13 -0.05 0.13 -0.04 1.80 1.96 3hs0B1 ARG 726 HG2 0.07 0.01 0.15 -0.04 1.67 1.85 3hs0B1 ARG 726 HG3 0.09 0.01 0.26 -0.04 1.67 2.00 3hs0B1 ARG 726 HD2 0.14 0.31 0.13 -0.04 3.22 3.75 3hs0B1 ARG 726 HD3 0.08 -0.04 0.10 -0.04 3.22 3.32 3hs0B1 SER 727 H -0.35 -0.14 0.25 -0.55 8.46 7.68 3hs0B1 SER 727 HA -0.49 0.30 0.83 -0.75 4.49 4.37 3hs0B1 SER 727 HB2 -0.15 0.02 0.09 -0.04 3.95 3.87 3hs0B1 SER 727 HB3 -0.12 0.07 -0.33 -0.04 3.93 3.51 3hs0B1 ASP 728 H -0.50 -0.06 0.19 -0.55 8.40 7.49 3hs0B1 ASP 728 HA -0.30 0.17 0.65 -0.75 4.63 4.40 3hs0B1 ASP 728 HB2 -0.21 0.05 0.15 -0.04 2.71 2.66 3hs0B1 ASP 728 HB3 -0.22 -0.15 0.33 -0.04 2.70 2.62 3hs0B1 PHE 729 H -0.11 0.27 0.14 -0.55 8.34 8.09 3hs0B1 PHE 729 HA 0.10 0.12 0.88 -0.75 4.62 4.97 3hs0B1 PHE 729 HB2 0.03 0.03 0.14 -0.04 3.15 3.32 3hs0B1 PHE 729 HB3 0.05 0.03 0.06 -0.04 3.06 3.16 3hs0B1 PHE 729 HD2 0.03 0.01 -0.17 -0.04 7.28 7.11 3hs0B1 PHE 729 HE2 0.01 0.15 -0.31 -0.04 7.38 7.18 3hs0B1 PHE 729 HZ 0.01 0.05 -0.26 -0.04 7.32 7.08 3hs0B1 PRO 730 HA 0.13 0.03 0.41 -0.51 4.44 4.50 3hs0B1 PRO 730 HB2 0.17 -0.00 -0.20 -0.04 2.28 2.21 3hs0B1 PRO 730 HB3 0.07 0.10 0.08 -0.04 2.02 2.24 3hs0B1 PRO 730 HG2 -0.60 0.01 -0.01 -0.04 2.03 1.38 3hs0B1 PRO 730 HG3 -0.15 0.02 -0.01 -0.04 2.03 1.85 3hs0B1 PRO 730 HD2 0.10 0.08 0.12 -0.04 3.68 3.93 3hs0B1 PRO 730 HD3 -0.06 0.16 -0.58 -0.04 3.65 3.13 3hs0B1 LYS 731 H 0.16 0.12 0.24 -0.55 8.42 8.38 3hs0B1 LYS 731 HA 0.25 0.14 0.67 -0.75 4.32 4.62 3hs0B1 LYS 731 HB2 0.11 -0.04 0.13 -0.04 1.87 2.04 3hs0B1 LYS 731 HB3 0.12 0.01 0.10 -0.04 1.79 1.98 3hs0B1 LYS 731 HG2 0.11 0.04 0.07 -0.04 1.46 1.64 3hs0B1 LYS 731 HG3 0.11 0.00 0.12 -0.04 1.46 1.65 3hs0B1 LYS 731 HD2 0.07 -0.02 0.05 -0.04 1.69 1.75 3hs0B1 LYS 731 HD3 0.07 -0.00 0.05 -0.04 1.68 1.75 3hs0B1 LYS 731 HE2 0.07 -0.01 0.03 -0.04 2.99 3.04 3hs0B1 LYS 731 HE3 0.07 0.03 0.04 -0.04 2.99 3.09 3hs0B1 SER 732 H 0.23 0.12 0.01 -0.55 8.46 8.27 3hs0B1 SER 732 HA 0.37 0.15 0.36 -0.75 4.49 4.61 3hs0B1 SER 732 HB2 0.10 0.04 0.13 -0.04 3.95 4.18 3hs0B1 SER 732 HB3 0.11 0.07 -0.18 -0.04 3.93 3.89 3hs0B1 TRP 733 H -0.01 0.33 0.13 -0.55 7.97 7.88 3hs0B1 TRP 733 HA 0.02 0.10 0.57 -0.75 4.62 4.56 3hs0B1 TRP 733 HB2 -0.06 -0.17 0.17 -0.04 3.23 3.13 3hs0B1 TRP 733 HB3 -0.05 0.12 -0.10 -0.04 3.23 3.16 3hs0B1 TRP 733 HD1 -0.11 -0.08 -0.42 -0.04 7.22 6.57 3hs0B1 TRP 733 HE1 -2.51 0.05 -0.11 -0.04 10.20 7.60 3hs0B1 TRP 733 HE3 -0.09 -0.09 -0.00 -0.04 7.59 7.37 3hs0B1 TRP 733 HZ2 -1.77 0.01 -0.05 -0.04 7.44 5.59 3hs0B1 TRP 733 HZ3 0.18 0.07 -0.09 -0.04 7.13 7.26 3hs0B1 TRP 733 HH2 0.00 0.01 -0.11 -0.04 7.19 7.04 3hs0B1 LEU 734 H 0.37 0.15 0.11 -0.55 8.37 8.46 3hs0B1 LEU 734 HA 0.03 0.03 0.28 -0.75 4.35 3.93 3hs0B1 LEU 734 HB2 -0.95 -0.05 -0.14 -0.04 1.64 0.46 3hs0B1 LEU 734 HB3 -0.58 0.14 0.12 -0.04 1.64 1.28 3hs0B1 LEU 734 HG -0.36 -0.01 0.08 -0.04 1.64 1.32 3hs0B1 LEU 734 HD13 -0.18 0.00 -0.03 -0.04 0.93 0.69 3hs0B1 LEU 734 HD23 -0.97 0.01 -0.04 -0.04 0.89 -0.15 3hs0B1 TRP 735 H 0.27 0.02 -0.31 -0.55 7.97 7.40 3hs0B1 TRP 735 HA -0.08 0.17 0.53 -0.75 4.62 4.49 3hs0B1 TRP 735 HB2 -0.01 -0.01 -0.02 -0.04 3.23 3.15 3hs0B1 TRP 735 HB3 -0.00 -0.04 0.16 -0.04 3.23 3.30 3hs0B1 TRP 735 HD1 -0.01 -0.03 0.03 -0.04 7.22 7.17 3hs0B1 TRP 735 HE1 -0.01 -0.02 -0.03 -0.04 10.20 10.10 3hs0B1 TRP 735 HE3 -0.05 0.05 -0.03 -0.04 7.59 7.52 3hs0B1 TRP 735 HZ2 -0.01 -0.02 -0.03 -0.04 7.44 7.34 3hs0B1 TRP 735 HZ3 -0.03 0.01 -0.01 -0.04 7.13 7.06 3hs0B1 TRP 735 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 3hs0B1 LEU 736 H -0.20 0.52 0.17 -0.55 8.37 8.31 3hs0B1 LEU 736 HA -0.13 0.15 0.89 -0.75 4.35 4.51 3hs0B1 LEU 736 HB2 -0.14 0.03 -0.11 -0.04 1.64 1.37 3hs0B1 LEU 736 HB3 -0.08 0.01 -0.02 -0.04 1.64 1.51 3hs0B1 LEU 736 HG -0.03 -0.19 -0.68 -0.04 1.64 0.70 3hs0B1 LEU 736 HD13 -0.07 0.01 -0.09 -0.04 0.93 0.74 3hs0B1 LEU 736 HD23 0.02 0.04 -0.13 -0.04 0.89 0.78 3hs0B1 THR 737 H -0.13 0.18 0.15 -0.55 8.28 7.93 3hs0B1 THR 737 HA -0.18 0.22 1.01 -0.75 4.39 4.69 3hs0B1 THR 737 HB -0.12 -0.04 0.11 -0.04 4.32 4.23 3hs0B1 THR 737 HG23 -0.08 -0.00 -0.21 -0.04 1.22 0.89 3hs0B1 LYS 738 H -0.11 0.24 0.14 -0.55 8.42 8.14 3hs0B1 LYS 738 HA -0.06 0.16 0.91 -0.75 4.32 4.58 3hs0B1 LYS 738 HB2 -0.08 0.00 0.01 -0.04 1.87 1.76 3hs0B1 LYS 738 HB3 -0.06 0.03 -0.01 -0.04 1.79 1.71 3hs0B1 LYS 738 HG2 -0.11 -0.04 -0.32 -0.04 1.46 0.95 3hs0B1 LYS 738 HG3 -0.08 0.02 -0.10 -0.04 1.46 1.26 3hs0B1 LYS 738 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.63 3hs0B1 LYS 738 HD3 -0.06 0.13 -0.15 -0.04 1.68 1.56 3hs0B1 LYS 738 HE2 -0.06 -0.02 -0.09 -0.04 2.99 2.78 3hs0B1 LYS 738 HE3 -0.05 -0.00 -0.06 -0.04 2.99 2.84 3hs0B1 ASP 739 H -0.04 0.17 0.15 -0.55 8.40 8.13 3hs0B1 ASP 739 HA -0.03 0.21 0.98 -0.75 4.63 5.03 3hs0B1 ASP 739 HB2 -0.02 -0.02 0.10 -0.04 2.71 2.72 3hs0B1 ASP 739 HB3 -0.02 0.03 -0.06 -0.04 2.70 2.61 3hs0B1 LEU 740 H -0.03 0.21 0.07 -0.55 8.37 8.07 3hs0B1 LEU 740 HA -0.03 0.07 0.59 -0.75 4.35 4.22 3hs0B1 LEU 740 HB2 -0.04 0.00 0.18 -0.04 1.64 1.74 3hs0B1 LEU 740 HB3 -0.04 0.07 0.03 -0.04 1.64 1.66 3hs0B1 LEU 740 HG -0.04 -0.00 -0.04 -0.04 1.64 1.52 3hs0B1 LEU 740 HD13 -0.04 0.06 0.02 -0.04 0.93 0.93 3hs0B1 LEU 740 HD23 -0.04 -0.00 -0.21 -0.04 0.89 0.60 3hs0B1 THR 741 H -0.02 0.27 0.03 -0.55 8.28 8.01 3hs0B1 THR 741 HA -0.02 0.13 0.48 -0.75 4.39 4.23 3hs0B1 THR 741 HB -0.01 0.00 -0.03 -0.04 4.32 4.24 3hs0B1 THR 741 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.05 3hs0B1 GLU 742 H -0.02 -0.03 -0.02 -0.55 8.60 7.98 3hs0B1 GLU 742 HA -0.01 -0.02 0.28 -0.75 4.29 3.78 3hs0B1 GLU 742 HB2 -0.02 0.05 -0.08 -0.04 2.09 2.01 3hs0B1 GLU 742 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.05 3hs0B1 GLU 742 HG2 -0.01 -0.06 0.10 -0.04 2.34 2.33 3hs0B1 GLU 742 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.24 3hs0B1 GLU 743 H -0.01 0.01 0.16 -0.55 8.60 8.21 3hs0B1 GLU 743 HA -0.01 0.13 0.37 -0.75 4.29 4.02 3hs0B1 GLU 743 HB2 -0.01 -0.05 0.14 -0.04 2.09 2.12 3hs0B1 GLU 743 HB3 -0.01 0.08 0.08 -0.04 1.99 2.09 3hs0B1 GLU 743 HG2 -0.01 -0.08 0.11 -0.04 2.34 2.32 3hs0B1 GLU 743 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 3hs0B1 PRO 744 HA -0.02 0.04 0.09 -0.51 4.44 4.03 3hs0B1 PRO 744 HB2 -0.02 0.05 -0.05 -0.04 2.28 2.22 3hs0B1 PRO 744 HB3 -0.02 -0.06 -0.02 -0.04 2.02 1.88 3hs0B1 PRO 744 HG2 -0.02 0.02 0.04 -0.04 2.03 2.03 3hs0B1 PRO 744 HG3 -0.02 0.10 0.02 -0.04 2.03 2.08 3hs0B1 PRO 744 HD2 -0.01 0.05 0.17 -0.04 3.68 3.84 3hs0B1 PRO 744 HD3 -0.02 0.24 0.19 -0.04 3.65 4.02 3hs0B1 ASN 745 H -0.02 -0.12 0.05 -0.55 8.53 7.90 3hs0B1 ASN 745 HA -0.01 0.30 0.76 -0.75 4.76 5.06 3hs0B1 ASN 745 HB2 -0.01 -0.11 0.24 -0.04 2.88 2.96 3hs0B1 ASN 745 HB3 -0.01 0.18 0.03 -0.04 2.79 2.94 3hs0B1 ASN 745 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 3hs0B1 ASN 745 HD22 -0.01 0.04 0.04 -0.04 7.74 7.76 3hs0B1 SER 746 H -0.01 0.20 0.15 -0.55 8.46 8.26 3hs0B1 SER 746 HA -0.01 0.12 0.31 -0.75 4.49 4.15 3hs0B1 SER 746 HB2 -0.01 0.05 0.12 -0.04 3.95 4.07 3hs0B1 SER 746 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 3hs0B1 GLN 747 H -0.01 -0.08 -0.56 -0.55 8.47 7.27 3hs0B1 GLN 747 HA -0.01 0.28 0.89 -0.75 4.36 4.77 3hs0B1 GLN 747 HB2 -0.01 -0.04 -0.02 -0.04 2.15 2.04 3hs0B1 GLN 747 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 3hs0B1 GLN 747 HG2 -0.01 0.11 -0.20 -0.04 2.40 2.26 3hs0B1 GLN 747 HG3 -0.01 -0.13 -0.17 -0.04 2.39 2.04 3hs0B1 GLN 747 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 3hs0B1 GLN 747 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 3hs0B1 GLY 748 H -0.01 0.50 -0.12 -0.55 8.43 8.25 3hs0B1 GLY 748 HA2 -0.02 0.04 0.30 -0.51 4.01 3.82 3hs0B1 GLY 748 HA3 -0.02 0.12 0.40 -0.51 4.01 4.00 3hs0B1 ILE 749 H -0.02 -0.11 -0.16 -0.55 8.25 7.42 3hs0B1 ILE 749 HA -0.03 0.26 0.93 -0.75 4.18 4.59 3hs0B1 ILE 749 HB -0.02 -0.12 0.02 -0.04 1.89 1.73 3hs0B1 ILE 749 HG12 -0.02 0.05 -0.41 -0.04 1.49 1.07 3hs0B1 ILE 749 HG13 -0.02 -0.01 -0.11 -0.04 1.21 1.03 3hs0B1 ILE 749 HG23 -0.02 0.01 -0.23 -0.04 0.93 0.65 3hs0B1 ILE 749 HD13 -0.02 0.07 -0.12 -0.04 0.88 0.76 3hs0B1 SER 750 H -0.03 0.24 0.05 -0.55 8.46 8.18 3hs0B1 SER 750 HA -0.02 0.20 0.72 -0.75 4.49 4.64 3hs0B1 SER 750 HB2 -0.02 0.01 -0.35 -0.04 3.95 3.55 3hs0B1 SER 750 HB3 -0.02 0.04 -0.47 -0.04 3.93 3.44 3hs0B1 SER 751 H -0.02 0.23 0.07 -0.55 8.46 8.19 3hs0B1 SER 751 HA -0.03 0.20 0.90 -0.75 4.49 4.81 3hs0B1 SER 751 HB2 -0.03 0.01 -0.06 -0.04 3.95 3.84 3hs0B1 SER 751 HB3 -0.02 0.02 -0.16 -0.04 3.93 3.72 3hs0B1 LYS 752 H -0.03 0.24 0.05 -0.55 8.42 8.13 3hs0B1 LYS 752 HA -0.02 0.14 0.88 -0.75 4.32 4.56 3hs0B1 LYS 752 HB2 -0.03 -0.02 -0.12 -0.04 1.87 1.66 3hs0B1 LYS 752 HB3 -0.04 -0.00 0.06 -0.04 1.79 1.77 3hs0B1 LYS 752 HG2 -0.03 -0.04 -0.15 -0.04 1.46 1.20 3hs0B1 LYS 752 HG3 -0.02 0.16 -0.36 -0.04 1.46 1.20 3hs0B1 LYS 752 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.67 3hs0B1 LYS 752 HD3 -0.03 -0.00 0.03 -0.04 1.68 1.64 3hs0B1 LYS 752 HE2 -0.03 -0.06 -0.00 -0.04 2.99 2.86 3hs0B1 LYS 752 HE3 -0.02 0.05 -0.00 -0.04 2.99 2.98 3hs0B1 THR 753 H -0.01 0.15 0.08 -0.55 8.28 7.95 3hs0B1 THR 753 HA -0.02 0.09 0.67 -0.75 4.39 4.38 3hs0B1 THR 753 HB -0.01 -0.02 0.13 -0.04 4.32 4.38 3hs0B1 THR 753 HG23 0.00 -0.00 -0.22 -0.04 1.22 0.96 3hs0B1 MET 754 H 0.01 0.23 0.17 -0.55 8.47 8.34 3hs0B1 MET 754 HA 0.03 0.14 0.91 -0.75 4.52 4.85 3hs0B1 MET 754 HB2 -0.02 0.02 -0.16 -0.04 2.15 1.95 3hs0B1 MET 754 HB3 -0.00 0.00 0.05 -0.04 2.03 2.04 3hs0B1 MET 754 HG2 0.07 -0.01 -0.43 -0.04 2.63 2.22 3hs0B1 MET 754 HG3 0.01 0.02 -0.05 -0.04 2.56 2.50 3hs0B1 MET 754 HE3 -0.21 -0.00 -0.10 -0.04 2.10 1.75 3hs0B1 SER 755 H 0.09 0.19 0.14 -0.55 8.46 8.33 3hs0B1 SER 755 HA 0.11 0.21 0.98 -0.75 4.49 5.04 3hs0B1 SER 755 HB2 0.01 0.02 -0.05 -0.04 3.95 3.89 3hs0B1 SER 755 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 3hs0B1 PHE 756 H -0.15 0.35 0.21 -0.55 8.34 8.19 3hs0B1 PHE 756 HA 0.11 0.06 0.53 -0.75 4.62 4.57 3hs0B1 PHE 756 HB2 0.15 0.00 0.05 -0.04 3.15 3.31 3hs0B1 PHE 756 HB3 0.05 0.12 -0.25 -0.04 3.06 2.94 3hs0B1 PHE 756 HD2 0.17 0.00 -0.35 -0.04 7.28 7.06 3hs0B1 PHE 756 HE2 0.01 0.01 -0.12 -0.04 7.38 7.25 3hs0B1 PHE 756 HZ 0.01 0.01 -0.10 -0.04 7.32 7.20 3hs0B1 TYR 757 H 0.38 0.15 0.14 -0.55 8.29 8.42 3hs0B1 TYR 757 HA -0.11 0.14 0.94 -0.75 4.56 4.77 3hs0B1 TYR 757 HB2 0.02 -0.04 0.13 -0.04 3.06 3.13 3hs0B1 TYR 757 HB3 -0.03 0.16 0.03 -0.04 2.98 3.11 3hs0B1 TYR 757 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.09 3hs0B1 TYR 757 HE2 0.00 0.00 -0.03 -0.04 6.85 6.78 3hs0B1 LEU 758 H -0.01 0.10 0.17 -0.55 8.37 8.08 3hs0B1 LEU 758 HA 0.08 0.01 0.42 -0.75 4.35 4.11 3hs0B1 LEU 758 HB2 0.09 0.02 0.10 -0.04 1.64 1.81 3hs0B1 LEU 758 HB3 0.18 0.06 0.07 -0.04 1.64 1.91 3hs0B1 LEU 758 HG -0.01 -0.02 0.05 -0.04 1.64 1.62 3hs0B1 LEU 758 HD13 0.20 0.01 -0.02 -0.04 0.93 1.08 3hs0B1 LEU 758 HD23 0.34 -0.00 -0.04 -0.04 0.89 1.15 3hs0B1 ARG 759 H -0.68 0.04 0.12 -0.55 8.46 7.38 3hs0B1 ARG 759 HA -0.30 0.14 0.68 -0.75 4.34 4.11 3hs0B1 ARG 759 HB2 -0.34 -0.00 0.16 -0.04 1.90 1.68 3hs0B1 ARG 759 HB3 -0.31 0.05 0.31 -0.04 1.80 1.80 3hs0B1 ARG 759 HG2 -2.86 -0.03 0.05 -0.04 1.67 -1.21 3hs0B1 ARG 759 HG3 -1.38 0.01 0.03 -0.04 1.67 0.29 3hs0B1 ARG 759 HD2 -0.45 -0.00 0.05 -0.04 3.22 2.77 3hs0B1 ARG 759 HD3 -0.67 0.10 -0.20 -0.04 3.22 2.40 3hs0B1 ASP 760 H -0.04 0.45 0.33 -0.55 8.40 8.59 3hs0B1 ASP 760 HA 0.07 0.22 0.64 -0.75 4.63 4.81 3hs0B1 ASP 760 HB2 -0.28 0.01 0.19 -0.04 2.71 2.59 3hs0B1 ASP 760 HB3 -0.01 -0.01 0.11 -0.04 2.70 2.75 3hs0B1 SER 761 H 0.42 0.05 -0.00 -0.55 8.46 8.38 3hs0B1 SER 761 HA 0.26 0.01 0.29 -0.75 4.49 4.30 3hs0B1 SER 761 HB2 0.41 -0.05 -0.03 -0.04 3.95 4.25 3hs0B1 SER 761 HB3 -0.17 0.05 -0.19 -0.04 3.93 3.58 3hs0B1 ILE 762 H -0.15 0.14 0.13 -0.55 8.25 7.81 3hs0B1 ILE 762 HA -0.18 0.12 0.72 -0.75 4.18 4.09 3hs0B1 ILE 762 HB -0.39 -0.02 0.20 -0.04 1.89 1.64 3hs0B1 ILE 762 HG12 -0.23 -0.01 -0.07 -0.04 1.49 1.13 3hs0B1 ILE 762 HG13 -0.15 0.10 -0.01 -0.04 1.21 1.10 3hs0B1 ILE 762 HG23 -0.72 0.01 -0.07 -0.04 0.93 0.11 3hs0B1 ILE 762 HD13 -0.69 -0.02 0.02 -0.04 0.88 0.15 3hs0B1 THR 763 H -0.28 0.34 0.16 -0.55 8.28 7.95 3hs0B1 THR 763 HA -0.28 0.10 0.64 -0.75 4.39 4.09 3hs0B1 THR 763 HB -0.41 0.07 -0.59 -0.04 4.32 3.35 3hs0B1 THR 763 HG23 -1.24 0.01 -0.45 -0.04 1.22 -0.50 3hs0B1 THR 764 H -0.32 0.21 0.13 -0.55 8.28 7.76 3hs0B1 THR 764 HA -0.18 0.33 1.06 -0.75 4.39 4.84 3hs0B1 THR 764 HB -0.12 -0.03 0.10 -0.04 4.32 4.23 3hs0B1 THR 764 HG23 -0.05 -0.01 -0.28 -0.04 1.22 0.83 3hs0B1 TRP 765 H 0.08 0.65 0.28 -0.55 7.97 8.43 3hs0B1 TRP 765 HA 0.12 0.15 0.81 -0.75 4.62 4.95 3hs0B1 TRP 765 HB2 0.16 -0.04 0.13 -0.04 3.23 3.44 3hs0B1 TRP 765 HB3 0.16 0.04 -0.06 -0.04 3.23 3.32 3hs0B1 TRP 765 HD1 0.22 0.02 -0.06 -0.04 7.22 7.36 3hs0B1 TRP 765 HE1 0.15 0.08 -0.09 -0.04 10.20 10.30 3hs0B1 TRP 765 HE3 0.35 0.02 0.00 -0.04 7.59 7.92 3hs0B1 TRP 765 HZ2 0.02 -0.14 -0.05 -0.04 7.44 7.23 3hs0B1 TRP 765 HZ3 0.41 0.15 -0.12 -0.04 7.13 7.53 3hs0B1 TRP 765 HH2 0.11 0.13 -0.04 -0.04 7.19 7.34 3hs0B1 VAL 766 H 0.27 0.23 0.13 -0.55 8.24 8.32 3hs0B1 VAL 766 HA 0.08 0.19 0.89 -0.75 4.13 4.54 3hs0B1 VAL 766 HB 0.09 -0.00 0.14 -0.04 2.12 2.31 3hs0B1 VAL 766 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.73 3hs0B1 VAL 766 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 3hs0B1 VAL 767 H 0.09 0.84 0.23 -0.55 8.24 8.86 3hs0B1 VAL 767 HA -0.04 0.14 0.88 -0.75 4.13 4.35 3hs0B1 VAL 767 HB 0.18 0.05 0.19 -0.04 2.12 2.50 3hs0B1 VAL 767 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.64 3hs0B1 VAL 767 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.79 3hs0B1 LEU 768 H -0.03 0.24 0.17 -0.55 8.37 8.20 3hs0B1 LEU 768 HA 0.01 0.14 0.85 -0.75 4.35 4.59 3hs0B1 LEU 768 HB2 0.02 -0.00 0.07 -0.04 1.64 1.69 3hs0B1 LEU 768 HB3 0.02 0.04 -0.04 -0.04 1.64 1.62 3hs0B1 LEU 768 HG 0.03 0.01 -0.21 -0.04 1.64 1.44 3hs0B1 LEU 768 HD13 0.06 0.00 -0.02 -0.04 0.93 0.92 3hs0B1 LEU 768 HD23 0.03 0.01 -0.14 -0.04 0.89 0.75 3hs0B1 ALA 769 H -0.01 0.21 0.13 -0.55 8.40 8.18 3hs0B1 ALA 769 HA -0.08 0.21 0.96 -0.75 4.34 4.68 3hs0B1 ALA 769 HB3 -0.06 0.00 0.01 -0.04 1.41 1.32 3hs0B1 VAL 770 H -0.08 0.28 0.17 -0.55 8.24 8.06 3hs0B1 VAL 770 HA -0.02 0.30 0.98 -0.75 4.13 4.64 3hs0B1 VAL 770 HB -0.06 -0.02 0.10 -0.04 2.12 2.10 3hs0B1 VAL 770 HG13 -0.00 0.00 -0.16 -0.04 0.97 0.77 3hs0B1 VAL 770 HG23 -0.01 -0.02 -0.19 -0.04 0.95 0.70 3hs0B1 SER 771 H -0.01 0.58 0.35 -0.55 8.46 8.83 3hs0B1 SER 771 HA -0.00 0.20 1.05 -0.75 4.49 4.98 3hs0B1 SER 771 HB2 -0.03 0.03 0.07 -0.04 3.95 3.98 3hs0B1 SER 771 HB3 -0.03 -0.03 -0.04 -0.04 3.93 3.78 3hs0B1 PHE 772 H 0.10 0.22 0.22 -0.55 8.34 8.33 3hs0B1 PHE 772 HA -0.03 0.38 0.76 -0.75 4.62 4.97 3hs0B1 PHE 772 HB2 -0.03 0.02 -0.05 -0.04 3.15 3.04 3hs0B1 PHE 772 HB3 -0.04 -0.03 0.05 -0.04 3.06 3.00 3hs0B1 PHE 772 HD2 -0.02 -0.02 -0.18 -0.04 7.28 7.01 3hs0B1 PHE 772 HE2 -0.02 -0.00 -0.12 -0.04 7.38 7.20 3hs0B1 PHE 772 HZ -0.01 -0.00 -0.12 -0.04 7.32 7.14 3hs0B1 THR 773 H -0.61 0.55 0.12 -0.55 8.28 7.79 3hs0B1 THR 773 HA -0.64 0.21 0.58 -0.75 4.39 3.78 3hs0B1 THR 773 HB -0.24 0.04 0.15 -0.04 4.32 4.24 3hs0B1 THR 773 HG23 -0.16 0.06 -0.18 -0.04 1.22 0.89 3hs0B1 PRO 774 HA -0.09 0.09 0.35 -0.51 4.44 4.28 3hs0B1 PRO 774 HB2 -0.06 0.04 0.02 -0.04 2.28 2.24 3hs0B1 PRO 774 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 3hs0B1 PRO 774 HG2 -0.04 0.07 0.08 -0.04 2.03 2.09 3hs0B1 PRO 774 HG3 0.05 0.06 0.06 -0.04 2.03 2.15 3hs0B1 PRO 774 HD2 -0.21 0.12 0.20 -0.04 3.68 3.75 3hs0B1 PRO 774 HD3 -0.36 0.19 0.18 -0.04 3.65 3.62 3hs0B1 THR 775 H -0.17 0.04 -0.25 -0.55 8.28 7.35 3hs0B1 THR 775 HA -0.04 0.27 1.01 -0.75 4.39 4.88 3hs0B1 THR 775 HB -0.04 0.04 0.08 -0.04 4.32 4.35 3hs0B1 THR 775 HG23 -0.04 -0.00 -0.07 -0.04 1.22 1.08 3hs0B1 LYS 776 H -0.17 0.07 -0.14 -0.55 8.42 7.62 3hs0B1 LYS 776 HA -0.05 0.23 0.89 -0.75 4.32 4.64 3hs0B1 LYS 776 HB2 -0.11 -0.01 0.01 -0.04 1.87 1.72 3hs0B1 LYS 776 HB3 -0.06 0.03 0.11 -0.04 1.79 1.84 3hs0B1 LYS 776 HG2 -0.08 -0.14 -0.19 -0.04 1.46 1.01 3hs0B1 LYS 776 HG3 -0.06 0.03 -0.04 -0.04 1.46 1.35 3hs0B1 LYS 776 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.60 3hs0B1 LYS 776 HD3 -0.04 0.22 -0.20 -0.04 1.68 1.62 3hs0B1 LYS 776 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 3hs0B1 LYS 776 HE3 -0.04 -0.05 -0.10 -0.04 2.99 2.75 3hs0B1 GLY 777 H -0.08 0.12 -0.13 -0.55 8.43 7.79 3hs0B1 GLY 777 HA2 0.14 0.02 0.31 -0.51 4.01 3.97 3hs0B1 GLY 777 HA3 0.05 0.03 0.29 -0.51 4.01 3.87 3hs0B1 ILE 778 H 0.09 0.07 0.20 -0.55 8.25 8.06 3hs0B1 ILE 778 HA 0.11 0.32 0.86 -0.75 4.18 4.72 3hs0B1 ILE 778 HB 0.05 -0.03 0.12 -0.04 1.89 1.99 3hs0B1 ILE 778 HG12 0.11 0.03 -0.04 -0.04 1.49 1.55 3hs0B1 ILE 778 HG13 0.16 -0.12 0.03 -0.04 1.21 1.23 3hs0B1 ILE 778 HG23 0.04 0.00 -0.14 -0.04 0.93 0.79 3hs0B1 ILE 778 HD13 0.02 -0.00 -0.00 -0.04 0.88 0.86 3hs0B1 CYS 779 H 0.03 0.59 0.36 -0.55 8.50 8.93 3hs0B1 CYS 779 HA 0.01 0.17 0.98 -0.75 4.58 4.98 3hs0B1 CYS 779 HB2 -0.01 0.10 -0.11 -0.04 2.97 2.90 3hs0B1 CYS 779 HB3 -0.01 -0.11 0.08 -0.04 2.97 2.89 3hs0B1 VAL 780 H 0.01 0.20 0.13 -0.55 8.24 8.03 3hs0B1 VAL 780 HA 0.00 0.18 1.12 -0.75 4.13 4.68 3hs0B1 VAL 780 HB 0.01 -0.03 0.18 -0.04 2.12 2.24 3hs0B1 VAL 780 HG13 0.01 0.05 -0.06 -0.04 0.97 0.93 3hs0B1 VAL 780 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 3hs0B1 ALA 781 H -0.01 0.53 0.27 -0.55 8.40 8.65 3hs0B1 ALA 781 HA 0.00 0.03 0.35 -0.75 4.34 3.97 3hs0B1 ALA 781 HB3 -0.01 -0.03 0.09 -0.04 1.41 1.43 3hs0B1 GLU 782 H 0.02 0.07 0.16 -0.55 8.60 8.30 3hs0B1 GLU 782 HA 0.02 0.17 0.80 -0.75 4.29 4.52 3hs0B1 GLU 782 HB2 0.03 -0.06 0.14 -0.04 2.09 2.16 3hs0B1 GLU 782 HB3 0.03 0.08 0.03 -0.04 1.99 2.09 3hs0B1 GLU 782 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 3hs0B1 GLU 782 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 3hs0B1 PRO 783 HA 0.06 0.15 0.37 -0.51 4.44 4.51 3hs0B1 PRO 783 HB2 0.03 -0.03 0.01 -0.04 2.28 2.25 3hs0B1 PRO 783 HB3 0.03 0.00 -0.06 -0.04 2.02 1.96 3hs0B1 PRO 783 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 3hs0B1 PRO 783 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 3hs0B1 PRO 783 HD2 0.03 0.05 0.21 -0.04 3.68 3.93 3hs0B1 PRO 783 HD3 0.02 0.27 0.29 -0.04 3.65 4.19 3hs0B1 TYR 784 H 0.15 0.49 0.31 -0.55 8.29 8.69 3hs0B1 TYR 784 HA 0.02 0.14 0.96 -0.75 4.56 4.93 3hs0B1 TYR 784 HB2 0.01 0.04 0.10 -0.04 3.06 3.18 3hs0B1 TYR 784 HB3 0.02 -0.03 0.20 -0.04 2.98 3.13 3hs0B1 TYR 784 HD2 0.05 -0.03 -0.04 -0.04 7.15 7.09 3hs0B1 TYR 784 HE2 0.06 -0.04 -0.03 -0.04 6.85 6.79 3hs0B1 GLU 785 H -0.38 0.17 0.13 -0.55 8.60 7.98 3hs0B1 GLU 785 HA -0.08 0.35 1.01 -0.75 4.29 4.81 3hs0B1 GLU 785 HB2 -0.15 -0.02 0.06 -0.04 2.09 1.94 3hs0B1 GLU 785 HB3 -0.09 -0.01 -0.09 -0.04 1.99 1.76 3hs0B1 GLU 785 HG2 -0.02 0.03 -0.16 -0.04 2.34 2.15 3hs0B1 GLU 785 HG3 -0.04 -0.01 -0.24 -0.04 2.34 2.01 3hs0B1 ILE 786 H 0.05 0.69 0.32 -0.55 8.25 8.76 3hs0B1 ILE 786 HA -0.06 0.18 0.97 -0.75 4.18 4.51 3hs0B1 ILE 786 HB 0.39 -0.10 0.16 -0.04 1.89 2.30 3hs0B1 ILE 786 HG12 0.22 0.06 -0.13 -0.04 1.49 1.60 3hs0B1 ILE 786 HG13 0.14 0.02 -0.31 -0.04 1.21 1.01 3hs0B1 ILE 786 HG23 0.20 0.01 -0.15 -0.04 0.93 0.94 3hs0B1 ILE 786 HD13 0.36 -0.01 -0.08 -0.04 0.88 1.11 3hs0B1 ARG 787 H -0.02 0.19 0.10 -0.55 8.46 8.18 3hs0B1 ARG 787 HA -0.07 0.18 1.00 -0.75 4.34 4.70 3hs0B1 ARG 787 HB2 -0.04 -0.03 0.14 -0.04 1.90 1.94 3hs0B1 ARG 787 HB3 -0.07 0.06 -0.05 -0.04 1.80 1.70 3hs0B1 ARG 787 HG2 -0.08 0.03 -0.05 -0.04 1.67 1.53 3hs0B1 ARG 787 HG3 -0.07 -0.05 -0.11 -0.04 1.67 1.40 3hs0B1 ARG 787 HD2 -0.06 -0.01 -0.06 -0.04 3.22 3.06 3hs0B1 ARG 787 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 3hs0B1 VAL 788 H -0.10 0.76 0.42 -0.55 8.24 8.77 3hs0B1 VAL 788 HA 0.02 0.14 0.94 -0.75 4.13 4.47 3hs0B1 VAL 788 HB -0.05 -0.12 0.18 -0.04 2.12 2.09 3hs0B1 VAL 788 HG13 0.09 0.01 -0.00 -0.04 0.97 1.03 3hs0B1 VAL 788 HG23 0.27 0.02 -0.11 -0.04 0.95 1.10 3hs0B1 MET 789 H -0.03 0.24 0.12 -0.55 8.47 8.25 3hs0B1 MET 789 HA -0.23 0.02 0.59 -0.75 4.52 4.15 3hs0B1 MET 789 HB2 -0.15 0.16 -0.27 -0.04 2.15 1.85 3hs0B1 MET 789 HB3 -0.08 -0.04 -0.23 -0.04 2.03 1.64 3hs0B1 MET 789 HG2 -0.06 -0.05 -0.40 -0.04 2.63 2.08 3hs0B1 MET 789 HG3 -0.09 0.03 -0.02 -0.04 2.56 2.45 3hs0B1 MET 789 HE3 -0.56 -0.00 -0.10 -0.04 2.10 1.40 3hs0B1 LYS 790 H -0.20 0.16 0.11 -0.55 8.42 7.93 3hs0B1 LYS 790 HA 0.09 0.20 0.91 -0.75 4.32 4.76 3hs0B1 LYS 790 HB2 0.10 0.00 0.04 -0.04 1.87 1.97 3hs0B1 LYS 790 HB3 0.23 -0.05 0.03 -0.04 1.79 1.96 3hs0B1 LYS 790 HG2 0.14 -0.00 0.11 -0.04 1.46 1.67 3hs0B1 LYS 790 HG3 0.06 -0.00 -0.09 -0.04 1.46 1.38 3hs0B1 LYS 790 HD2 0.08 0.02 0.05 -0.04 1.69 1.81 3hs0B1 LYS 790 HD3 0.07 -0.03 0.06 -0.04 1.68 1.74 3hs0B1 LYS 790 HE2 0.20 0.12 0.19 -0.04 2.99 3.46 3hs0B1 LYS 790 HE3 0.19 -0.04 0.16 -0.04 2.99 3.25 3hs0B1 VAL 791 H 0.11 0.17 0.13 -0.55 8.24 8.10 3hs0B1 VAL 791 HA 0.10 0.17 0.42 -0.75 4.13 4.06 3hs0B1 VAL 791 HB -0.17 -0.01 0.01 -0.04 2.12 1.91 3hs0B1 VAL 791 HG13 0.03 0.02 -0.00 -0.04 0.97 0.98 3hs0B1 VAL 791 HG23 -0.54 -0.00 -0.09 -0.04 0.95 0.28 3hs0B1 PHE 792 H 0.25 0.11 -0.30 -0.55 8.34 7.85 3hs0B1 PHE 792 HA -0.09 0.39 0.64 -0.75 4.62 4.80 3hs0B1 PHE 792 HB2 -0.22 0.03 0.02 -0.04 3.15 2.95 3hs0B1 PHE 792 HB3 -0.06 -0.12 -0.05 -0.04 3.06 2.79 3hs0B1 PHE 792 HD2 0.04 -0.01 -0.20 -0.04 7.28 7.07 3hs0B1 PHE 792 HE2 0.04 0.02 -0.37 -0.04 7.38 7.04 3hs0B1 PHE 792 HZ 0.01 -0.02 -0.32 -0.04 7.32 6.96 3hs0B1 PHE 793 H -0.67 0.49 0.22 -0.55 8.34 7.83 3hs0B1 PHE 793 HA -0.32 0.12 0.63 -0.75 4.62 4.30 3hs0B1 PHE 793 HB2 -0.04 0.01 0.10 -0.04 3.15 3.19 3hs0B1 PHE 793 HB3 -0.03 0.02 -0.23 -0.04 3.06 2.78 3hs0B1 PHE 793 HD2 0.02 0.03 -0.44 -0.04 7.28 6.86 3hs0B1 PHE 793 HE2 -0.06 0.07 -0.11 -0.04 7.38 7.23 3hs0B1 PHE 793 HZ -0.20 0.01 -0.09 -0.04 7.32 7.00 3hs0B1 ILE 794 H 0.15 0.16 0.09 -0.55 8.25 8.10 3hs0B1 ILE 794 HA -0.03 0.32 1.02 -0.75 4.18 4.73 3hs0B1 ILE 794 HB 0.07 -0.02 -0.06 -0.04 1.89 1.83 3hs0B1 ILE 794 HG12 -0.05 0.05 -0.25 -0.04 1.49 1.20 3hs0B1 ILE 794 HG13 -0.08 -0.13 -0.28 -0.04 1.21 0.68 3hs0B1 ILE 794 HG23 0.05 0.00 -0.23 -0.04 0.93 0.72 3hs0B1 ILE 794 HD13 0.04 -0.01 -0.28 -0.04 0.88 0.60 3hs0B1 ASP 795 H 0.08 0.62 0.32 -0.55 8.40 8.87 3hs0B1 ASP 795 HA 0.13 0.13 0.81 -0.75 4.63 4.96 3hs0B1 ASP 795 HB2 0.48 0.02 -0.03 -0.04 2.71 3.14 3hs0B1 ASP 795 HB3 0.18 -0.04 0.18 -0.04 2.70 2.99 3hs0B1 LEU 796 H 0.00 0.23 0.02 -0.55 8.37 8.08 3hs0B1 LEU 796 HA 0.03 0.21 0.96 -0.75 4.35 4.80 3hs0B1 LEU 796 HB2 0.04 -0.03 -0.29 -0.04 1.64 1.32 3hs0B1 LEU 796 HB3 0.01 0.00 0.02 -0.04 1.64 1.63 3hs0B1 LEU 796 HG 0.02 -0.00 -0.33 -0.04 1.64 1.29 3hs0B1 LEU 796 HD13 0.05 0.01 -0.25 -0.04 0.93 0.71 3hs0B1 LEU 796 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.72 3hs0B1 GLN 797 H 0.02 0.28 0.07 -0.55 8.47 8.28 3hs0B1 GLN 797 HA -0.00 0.15 0.88 -0.75 4.36 4.63 3hs0B1 GLN 797 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 3hs0B1 GLN 797 HB3 0.01 0.04 -0.03 -0.04 2.02 2.00 3hs0B1 GLN 797 HG2 0.01 -0.09 -0.15 -0.04 2.40 2.13 3hs0B1 GLN 797 HG3 0.01 0.01 -0.04 -0.04 2.39 2.33 3hs0B1 GLN 797 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.92 3hs0B1 GLN 797 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 3hs0B1 MET 798 H 0.01 0.22 0.16 -0.55 8.47 8.31 3hs0B1 MET 798 HA 0.01 0.18 0.91 -0.75 4.52 4.87 3hs0B1 MET 798 HB2 0.01 0.04 -0.01 -0.04 2.15 2.15 3hs0B1 MET 798 HB3 0.01 0.04 0.02 -0.04 2.03 2.05 3hs0B1 MET 798 HG2 0.01 0.01 -0.27 -0.04 2.63 2.34 3hs0B1 MET 798 HG3 0.01 -0.03 -0.40 -0.04 2.56 2.10 3hs0B1 MET 798 HE3 0.00 -0.01 -0.15 -0.04 2.10 1.89 3hs0B1 PRO 799 HA 0.05 0.04 0.41 -0.51 4.44 4.44 3hs0B1 PRO 799 HB2 0.04 0.14 -0.03 -0.04 2.28 2.39 3hs0B1 PRO 799 HB3 0.04 0.00 0.16 -0.04 2.02 2.18 3hs0B1 PRO 799 HG2 0.01 0.07 0.03 -0.04 2.03 2.10 3hs0B1 PRO 799 HG3 0.02 0.04 0.09 -0.04 2.03 2.13 3hs0B1 PRO 799 HD2 0.01 0.09 0.06 -0.04 3.68 3.80 3hs0B1 PRO 799 HD3 0.01 0.14 0.22 -0.04 3.65 3.98 3hs0B1 TYR 800 H 0.17 0.10 0.19 -0.55 8.29 8.19 3hs0B1 TYR 800 HA 0.01 0.09 0.48 -0.75 4.56 4.39 3hs0B1 TYR 800 HB2 0.01 -0.00 0.16 -0.04 3.06 3.18 3hs0B1 TYR 800 HB3 0.01 -0.03 0.15 -0.04 2.98 3.07 3hs0B1 TYR 800 HD2 0.01 0.01 -0.05 -0.04 7.15 7.07 3hs0B1 TYR 800 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.78 3hs0B1 SER 801 H 0.10 0.13 -0.11 -0.55 8.46 8.03 3hs0B1 SER 801 HA -0.07 0.27 0.60 -0.75 4.49 4.54 3hs0B1 SER 801 HB2 -0.00 0.05 0.01 -0.04 3.95 3.96 3hs0B1 SER 801 HB3 -0.11 0.04 -0.20 -0.04 3.93 3.62 3hs0B1 VAL 802 H 0.01 0.69 0.38 -0.55 8.24 8.77 3hs0B1 VAL 802 HA 0.02 0.12 0.78 -0.75 4.13 4.30 3hs0B1 VAL 802 HB 0.01 0.05 0.08 -0.04 2.12 2.22 3hs0B1 VAL 802 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 3hs0B1 VAL 802 HG23 0.02 0.02 -0.19 -0.04 0.95 0.76 3hs0B1 VAL 803 H 0.02 0.14 0.15 -0.55 8.24 7.99 3hs0B1 VAL 803 HA 0.03 0.22 0.71 -0.75 4.13 4.34 3hs0B1 VAL 803 HB 0.02 -0.01 0.07 -0.04 2.12 2.15 3hs0B1 VAL 803 HG13 0.02 0.06 -0.05 -0.04 0.97 0.96 3hs0B1 VAL 803 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.90 3hs0B1 LYS 804 H 0.03 0.49 0.22 -0.55 8.42 8.59 3hs0B1 LYS 804 HA 0.03 0.06 0.27 -0.75 4.32 3.94 3hs0B1 LYS 804 HB2 0.03 0.04 -0.13 -0.04 1.87 1.78 3hs0B1 LYS 804 HB3 0.02 -0.14 0.07 -0.04 1.79 1.69 3hs0B1 LYS 804 HG2 0.01 0.08 -0.22 -0.04 1.46 1.29 3hs0B1 LYS 804 HG3 0.02 -0.02 -0.39 -0.04 1.46 1.03 3hs0B1 LYS 804 HD2 0.02 -0.08 -0.14 -0.04 1.69 1.45 3hs0B1 LYS 804 HD3 0.01 -0.08 -0.06 -0.04 1.68 1.52 3hs0B1 LYS 804 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 3hs0B1 LYS 804 HE3 0.00 0.20 -0.16 -0.04 2.99 3.00 3hs0B1 ASN 805 H 0.02 0.73 0.21 -0.55 8.53 8.95 3hs0B1 ASN 805 HA 0.01 0.08 0.34 -0.75 4.76 4.43 3hs0B1 ASN 805 HB2 0.01 0.16 -0.20 -0.04 2.88 2.80 3hs0B1 ASN 805 HB3 0.01 -0.06 0.11 -0.04 2.79 2.81 3hs0B1 ASN 805 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 3hs0B1 ASN 805 HD22 0.01 -0.01 -0.10 -0.04 7.74 7.60 3hs0B1 GLU 806 H 0.01 0.33 -0.93 -0.55 8.60 7.46 3hs0B1 GLU 806 HA 0.00 0.07 0.90 -0.75 4.29 4.51 3hs0B1 GLU 806 HB2 0.01 -0.02 -0.02 -0.04 2.09 2.02 3hs0B1 GLU 806 HB3 0.01 0.05 0.05 -0.04 1.99 2.05 3hs0B1 GLU 806 HG2 0.00 0.09 -0.21 -0.04 2.34 2.17 3hs0B1 GLU 806 HG3 0.00 -0.05 0.06 -0.04 2.34 2.32 3hs0B1 GLN 807 H -0.00 0.08 0.18 -0.55 8.47 8.18 3hs0B1 GLN 807 HA -0.02 0.21 0.58 -0.75 4.36 4.38 3hs0B1 GLN 807 HB2 -0.01 0.00 0.07 -0.04 2.15 2.18 3hs0B1 GLN 807 HB3 -0.01 -0.06 0.14 -0.04 2.02 2.05 3hs0B1 GLN 807 HG2 -0.02 -0.04 -0.23 -0.04 2.40 2.07 3hs0B1 GLN 807 HG3 -0.02 0.11 -0.05 -0.04 2.39 2.40 3hs0B1 GLN 807 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.83 3hs0B1 GLN 807 HE22 -0.02 -0.02 -0.09 -0.04 7.69 7.52 3hs0B1 VAL 808 H -0.03 0.60 0.45 -0.55 8.24 8.71 3hs0B1 VAL 808 HA -0.02 0.15 0.99 -0.75 4.13 4.50 3hs0B1 VAL 808 HB -0.02 -0.01 0.09 -0.04 2.12 2.14 3hs0B1 VAL 808 HG13 -0.01 0.06 -0.16 -0.04 0.97 0.82 3hs0B1 VAL 808 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.73 3hs0B1 GLU 809 H -0.02 0.17 0.20 -0.55 8.60 8.41 3hs0B1 GLU 809 HA -0.01 0.29 1.14 -0.75 4.29 4.96 3hs0B1 GLU 809 HB2 -0.02 -0.01 0.01 -0.04 2.09 2.03 3hs0B1 GLU 809 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.02 3hs0B1 GLU 809 HG2 -0.01 0.06 -0.21 -0.04 2.34 2.13 3hs0B1 GLU 809 HG3 -0.03 -0.02 -0.10 -0.04 2.34 2.15 3hs0B1 ILE 810 H 0.03 0.84 0.38 -0.55 8.25 8.95 3hs0B1 ILE 810 HA 0.01 0.17 0.92 -0.75 4.18 4.53 3hs0B1 ILE 810 HB 0.02 0.04 0.10 -0.04 1.89 2.02 3hs0B1 ILE 810 HG12 -0.00 0.05 -0.02 -0.04 1.49 1.48 3hs0B1 ILE 810 HG13 -0.03 0.02 -0.18 -0.04 1.21 0.98 3hs0B1 ILE 810 HG23 0.09 -0.02 -0.21 -0.04 0.93 0.75 3hs0B1 ILE 810 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.62 3hs0B1 ARG 811 H 0.02 0.27 0.10 -0.55 8.46 8.30 3hs0B1 ARG 811 HA 0.00 0.14 0.82 -0.75 4.34 4.54 3hs0B1 ARG 811 HB2 -0.01 -0.01 -0.03 -0.04 1.90 1.81 3hs0B1 ARG 811 HB3 -0.01 0.00 0.13 -0.04 1.80 1.88 3hs0B1 ARG 811 HG2 -0.05 0.05 -0.14 -0.04 1.67 1.50 3hs0B1 ARG 811 HG3 -0.05 -0.03 -0.13 -0.04 1.67 1.42 3hs0B1 ARG 811 HD2 -0.03 -0.00 -0.04 -0.04 3.22 3.10 3hs0B1 ARG 811 HD3 -0.05 -0.02 -0.06 -0.04 3.22 3.05 3hs0B1 ALA 812 H 0.10 0.45 0.17 -0.55 8.40 8.57 3hs0B1 ALA 812 HA 0.06 0.19 0.79 -0.75 4.34 4.62 3hs0B1 ALA 812 HB3 0.19 0.01 0.03 -0.04 1.41 1.59 3hs0B1 ILE 813 H 0.00 0.60 0.35 -0.55 8.25 8.65 3hs0B1 ILE 813 HA -0.13 0.24 1.01 -0.75 4.18 4.54 3hs0B1 ILE 813 HB -0.12 -0.08 0.12 -0.04 1.89 1.76 3hs0B1 ILE 813 HG12 -0.02 0.06 -0.38 -0.04 1.49 1.11 3hs0B1 ILE 813 HG13 -0.01 -0.03 -0.11 -0.04 1.21 1.01 3hs0B1 ILE 813 HG23 -0.48 -0.00 -0.26 -0.04 0.93 0.15 3hs0B1 ILE 813 HD13 -0.08 0.03 -0.15 -0.04 0.88 0.64 3hs0B1 LEU 814 H -0.14 0.62 0.20 -0.55 8.37 8.50 3hs0B1 LEU 814 HA -0.23 0.20 0.90 -0.75 4.35 4.47 3hs0B1 LEU 814 HB2 0.03 0.10 0.11 -0.04 1.64 1.84 3hs0B1 LEU 814 HB3 0.02 -0.01 -0.09 -0.04 1.64 1.52 3hs0B1 LEU 814 HG -0.13 0.01 -0.16 -0.04 1.64 1.32 3hs0B1 LEU 814 HD13 0.02 0.00 -0.22 -0.04 0.93 0.70 3hs0B1 LEU 814 HD23 0.23 0.00 -0.18 -0.04 0.89 0.90 3hs0B1 HIS 815 H -0.43 0.61 0.27 -0.55 8.41 8.32 3hs0B1 HIS 815 HA -0.34 0.19 0.89 -0.75 4.63 4.61 3hs0B1 HIS 815 HB2 -1.31 -0.06 0.07 -0.04 3.26 1.92 3hs0B1 HIS 815 HB3 -0.55 0.03 -0.12 -0.04 3.20 2.51 3hs0B1 HIS 815 HD2 -0.23 0.03 -0.16 -0.04 6.97 6.56 3hs0B1 HIS 815 HE1 -0.00 -0.01 -0.12 -0.04 7.75 7.57 3hs0B1 ASN 816 H -0.23 0.70 0.24 -0.55 8.53 8.70 3hs0B1 ASN 816 HA 0.05 0.13 1.07 -0.75 4.76 5.25 3hs0B1 ASN 816 HB2 0.11 -0.03 -0.00 -0.04 2.88 2.92 3hs0B1 ASN 816 HB3 -0.05 0.14 0.17 -0.04 2.79 3.01 3hs0B1 ASN 816 HD21 -0.03 0.10 -0.00 -0.04 7.03 7.06 3hs0B1 ASN 816 HD22 -0.02 0.26 -0.13 -0.04 7.74 7.81 3hs0B1 TYR 817 H 0.04 0.65 0.20 -0.55 8.29 8.63 3hs0B1 TYR 817 HA -0.04 0.16 0.85 -0.75 4.56 4.77 3hs0B1 TYR 817 HB2 -0.03 0.07 0.08 -0.04 3.06 3.14 3hs0B1 TYR 817 HB3 -0.03 -0.04 0.14 -0.04 2.98 3.01 3hs0B1 TYR 817 HD2 -0.04 0.03 -0.12 -0.04 7.15 6.98 3hs0B1 TYR 817 HE2 -0.11 -0.01 -0.12 -0.04 6.85 6.57 3hs0B1 VAL 818 H -0.14 0.08 -0.02 -0.55 8.24 7.61 3hs0B1 VAL 818 HA -0.13 0.09 0.72 -0.75 4.13 4.05 3hs0B1 VAL 818 HB -0.24 0.07 0.07 -0.04 2.12 1.99 3hs0B1 VAL 818 HG13 -0.08 -0.00 -0.09 -0.04 0.97 0.75 3hs0B1 VAL 818 HG23 -1.09 0.02 0.03 -0.04 0.95 -0.14 3hs0B1 ASN 819 H -0.00 0.15 0.09 -0.55 8.53 8.22 3hs0B1 ASN 819 HA 0.00 0.14 0.61 -0.75 4.76 4.76 3hs0B1 ASN 819 HB2 0.02 0.04 0.11 -0.04 2.88 3.01 3hs0B1 ASN 819 HB3 0.03 -0.02 0.20 -0.04 2.79 2.96 3hs0B1 ASN 819 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 3hs0B1 ASN 819 HD22 0.03 -0.01 0.06 -0.04 7.74 7.77 3hs0B1 GLU 820 H -0.01 0.50 -0.56 -0.55 8.60 7.98 3hs0B1 GLU 820 HA 0.03 0.04 0.44 -0.75 4.29 4.05 3hs0B1 GLU 820 HB2 0.06 -0.00 0.12 -0.04 2.09 2.23 3hs0B1 GLU 820 HB3 0.07 0.02 -0.34 -0.04 1.99 1.69 3hs0B1 GLU 820 HG2 0.12 -0.14 -0.17 -0.04 2.34 2.11 3hs0B1 GLU 820 HG3 0.10 0.23 -0.49 -0.04 2.34 2.14 3hs0B1 ASP 821 H 0.03 0.09 0.13 -0.55 8.40 8.11 3hs0B1 ASP 821 HA 0.03 0.15 0.49 -0.75 4.63 4.55 3hs0B1 ASP 821 HB2 0.03 -0.00 0.10 -0.04 2.71 2.80 3hs0B1 ASP 821 HB3 0.04 0.04 -0.05 -0.04 2.70 2.70 3hs0B1 ILE 822 H 0.07 0.37 0.24 -0.55 8.25 8.37 3hs0B1 ILE 822 HA 0.09 0.20 0.86 -0.75 4.18 4.58 3hs0B1 ILE 822 HB 0.03 -0.02 -0.03 -0.04 1.89 1.83 3hs0B1 ILE 822 HG12 0.03 0.19 0.11 -0.04 1.49 1.78 3hs0B1 ILE 822 HG13 0.04 -0.06 -0.15 -0.04 1.21 0.99 3hs0B1 ILE 822 HG23 0.08 0.05 -0.24 -0.04 0.93 0.79 3hs0B1 ILE 822 HD13 -0.09 -0.02 -0.09 -0.04 0.88 0.65 3hs0B1 TYR 823 H 0.15 0.25 0.15 -0.55 8.29 8.29 3hs0B1 TYR 823 HA 0.03 0.19 0.86 -0.75 4.56 4.88 3hs0B1 TYR 823 HB2 0.00 -0.01 -0.03 -0.04 3.06 2.97 3hs0B1 TYR 823 HB3 -0.03 -0.02 0.12 -0.04 2.98 3.01 3hs0B1 TYR 823 HD2 0.00 -0.01 -0.20 -0.04 7.15 6.90 3hs0B1 TYR 823 HE2 0.08 0.00 -0.13 -0.04 6.85 6.77 3hs0B1 VAL 824 H -0.33 0.60 0.25 -0.55 8.24 8.21 3hs0B1 VAL 824 HA 0.01 0.25 1.18 -0.75 4.13 4.82 3hs0B1 VAL 824 HB -0.06 0.03 -0.05 -0.04 2.12 2.00 3hs0B1 VAL 824 HG13 -0.03 0.00 -0.31 -0.04 0.97 0.59 3hs0B1 VAL 824 HG23 -0.45 0.03 -0.26 -0.04 0.95 0.23 3hs0B1 ARG 825 H -0.29 0.47 0.36 -0.55 8.46 8.44 3hs0B1 ARG 825 HA -0.50 0.38 1.13 -0.75 4.34 4.60 3hs0B1 ARG 825 HB2 -1.01 0.01 0.02 -0.04 1.90 0.87 3hs0B1 ARG 825 HB3 -1.40 -0.04 0.13 -0.04 1.80 0.44 3hs0B1 ARG 825 HG2 -0.37 -0.03 -0.41 -0.04 1.67 0.81 3hs0B1 ARG 825 HG3 -0.38 0.05 -0.08 -0.04 1.67 1.22 3hs0B1 ARG 825 HD2 -0.74 -0.04 -0.08 -0.04 3.22 2.32 3hs0B1 ARG 825 HD3 -0.31 -0.03 -0.12 -0.04 3.22 2.72 3hs0B1 VAL 826 H -0.25 0.61 0.34 -0.55 8.24 8.40 3hs0B1 VAL 826 HA -0.04 0.34 1.26 -0.75 4.13 4.94 3hs0B1 VAL 826 HB 0.17 -0.04 0.02 -0.04 2.12 2.23 3hs0B1 VAL 826 HG13 0.17 -0.00 -0.10 -0.04 0.97 1.00 3hs0B1 VAL 826 HG23 -0.05 0.01 -0.20 -0.04 0.95 0.66 3hs0B1 GLU 827 H -0.02 0.59 0.38 -0.55 8.60 9.00 3hs0B1 GLU 827 HA -0.01 0.44 1.18 -0.75 4.29 5.15 3hs0B1 GLU 827 HB2 -0.03 -0.06 0.05 -0.04 2.09 2.01 3hs0B1 GLU 827 HB3 -0.00 -0.01 -0.09 -0.04 1.99 1.85 3hs0B1 GLU 827 HG2 -0.08 0.06 -0.22 -0.04 2.34 2.06 3hs0B1 GLU 827 HG3 -0.11 -0.06 -0.32 -0.04 2.34 1.80 3hs0B1 LEU 828 H 0.09 0.45 0.25 -0.55 8.37 8.60 3hs0B1 LEU 828 HA -0.19 0.19 1.05 -0.75 4.35 4.65 3hs0B1 LEU 828 HB2 -0.73 0.02 0.04 -0.04 1.64 0.93 3hs0B1 LEU 828 HB3 0.09 -0.07 0.18 -0.04 1.64 1.81 3hs0B1 LEU 828 HG -0.06 0.26 -0.39 -0.04 1.64 1.40 3hs0B1 LEU 828 HD13 -0.39 0.00 -0.06 -0.04 0.93 0.44 3hs0B1 LEU 828 HD23 0.02 -0.04 -0.02 -0.04 0.89 0.80 3hs0B1 LEU 829 H -0.04 0.56 0.22 -0.55 8.37 8.56 3hs0B1 LEU 829 HA 0.06 -0.01 0.35 -0.75 4.35 3.99 3hs0B1 LEU 829 HB2 0.01 0.03 0.12 -0.04 1.64 1.76 3hs0B1 LEU 829 HB3 0.04 0.08 -0.02 -0.04 1.64 1.70 3hs0B1 LEU 829 HG 0.03 -0.03 -0.04 -0.04 1.64 1.56 3hs0B1 LEU 829 HD13 -0.00 -0.02 -0.18 -0.04 0.93 0.70 3hs0B1 LEU 829 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 3hs0B1 TYR 830 H 0.18 0.09 0.10 -0.55 8.29 8.12 3hs0B1 TYR 830 HA 0.05 0.06 0.41 -0.75 4.56 4.33 3hs0B1 TYR 830 HB2 0.03 0.11 -0.26 -0.04 3.06 2.90 3hs0B1 TYR 830 HB3 0.01 -0.01 -0.03 -0.04 2.98 2.92 3hs0B1 TYR 830 HD2 0.01 0.15 -0.27 -0.04 7.15 7.00 3hs0B1 TYR 830 HE2 -0.00 0.06 -0.03 -0.04 6.85 6.83 3hs0B1 ASN 831 H -0.36 0.25 0.09 -0.55 8.53 7.96 3hs0B1 ASN 831 HA -0.46 0.17 0.61 -0.75 4.76 4.33 3hs0B1 ASN 831 HB2 -0.11 0.12 -0.11 -0.04 2.88 2.74 3hs0B1 ASN 831 HB3 -0.14 -0.01 0.09 -0.04 2.79 2.68 3hs0B1 ASN 831 HD21 -0.24 -0.17 0.04 -0.04 7.03 6.61 3hs0B1 ASN 831 HD22 -0.13 0.53 0.09 -0.04 7.74 8.18 3hs0B1 PRO 832 HA -0.25 0.13 0.41 -0.51 4.44 4.22 3hs0B1 PRO 832 HB2 -0.17 0.03 -0.01 -0.04 2.28 2.09 3hs0B1 PRO 832 HB3 -0.05 0.04 0.09 -0.04 2.02 2.05 3hs0B1 PRO 832 HG2 -0.07 0.05 0.06 -0.04 2.03 2.03 3hs0B1 PRO 832 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 3hs0B1 PRO 832 HD2 -0.29 0.12 0.18 -0.04 3.68 3.65 3hs0B1 PRO 832 HD3 -0.57 0.19 -0.01 -0.04 3.65 3.22 3hs0B1 ALA 833 H -0.50 0.07 -0.37 -0.55 8.40 7.04 3hs0B1 ALA 833 HA -0.39 0.08 0.45 -0.75 4.34 3.72 3hs0B1 ALA 833 HB3 -1.06 0.01 0.02 -0.04 1.41 0.34 3hs0B1 PHE 834 H -0.30 0.54 -0.41 -0.55 8.34 7.62 3hs0B1 PHE 834 HA -0.10 0.21 0.94 -0.75 4.62 4.92 3hs0B1 PHE 834 HB2 -0.12 0.06 -0.01 -0.04 3.15 3.03 3hs0B1 PHE 834 HB3 -0.06 -0.03 -0.16 -0.04 3.06 2.77 3hs0B1 PHE 834 HD2 -0.10 0.05 -0.15 -0.04 7.28 7.04 3hs0B1 PHE 834 HE2 -0.04 0.14 -0.15 -0.04 7.38 7.29 3hs0B1 PHE 834 HZ 0.03 0.05 -0.29 -0.04 7.32 7.07 3hs0B1 CYS 835 H 0.11 0.48 0.25 -0.55 8.50 8.79 3hs0B1 CYS 835 HA 0.08 0.16 0.84 -0.75 4.58 4.90 3hs0B1 CYS 835 HB2 0.04 0.06 0.15 -0.04 2.97 3.18 3hs0B1 CYS 835 HB3 0.03 -0.05 0.12 -0.04 2.97 3.02 3hs0B1 SER 836 H 0.08 0.29 0.08 -0.55 8.46 8.36 3hs0B1 SER 836 HA -0.01 0.29 0.72 -0.75 4.49 4.73 3hs0B1 SER 836 HB2 0.00 0.01 0.23 -0.04 3.95 4.15 3hs0B1 SER 836 HB3 0.03 0.02 -0.21 -0.04 3.93 3.72 3hs0B1 ALA 837 H -0.07 0.18 0.20 -0.55 8.40 8.16 3hs0B1 ALA 837 HA -0.12 0.14 0.62 -0.75 4.34 4.22 3hs0B1 ALA 837 HB3 -0.67 0.00 0.14 -0.04 1.41 0.83 3hs0B1 SER 838 H 0.09 0.00 -0.21 -0.55 8.46 7.79 3hs0B1 SER 838 HA 0.13 0.26 0.94 -0.75 4.49 5.07 3hs0B1 SER 838 HB2 0.21 -0.04 -0.03 -0.04 3.95 4.04 3hs0B1 SER 838 HB3 0.20 0.06 0.02 -0.04 3.93 4.17 3hs0B1 THR 839 H 0.02 0.55 0.28 -0.55 8.28 8.57 3hs0B1 THR 839 HA -0.19 0.22 0.82 -0.75 4.39 4.49 3hs0B1 THR 839 HB -0.15 -0.05 0.16 -0.04 4.32 4.24 3hs0B1 THR 839 HG23 -0.00 0.06 -0.09 -0.04 1.22 1.14 3hs0B1 LYS 840 H -0.73 0.16 0.11 -0.55 8.42 7.41 3hs0B1 LYS 840 HA -0.72 0.07 0.24 -0.75 4.32 3.16 3hs0B1 LYS 840 HB2 -0.48 0.02 0.11 -0.04 1.87 1.48 3hs0B1 LYS 840 HB3 -0.25 -0.04 0.09 -0.04 1.79 1.56 3hs0B1 LYS 840 HG2 -0.09 0.03 -0.15 -0.04 1.46 1.20 3hs0B1 LYS 840 HG3 -0.06 0.02 0.04 -0.04 1.46 1.42 3hs0B1 LYS 840 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 3hs0B1 LYS 840 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.56 3hs0B1 LYS 840 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3hs0B1 LYS 840 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 3hs0B1 GLY 841 H -0.17 -0.05 -0.31 -0.55 8.43 7.36 3hs0B1 GLY 841 HA2 -0.06 0.14 0.50 -0.51 4.01 4.08 3hs0B1 GLY 841 HA3 -0.06 -0.02 0.24 -0.51 4.01 3.66 3hs0B1 GLN 842 H -0.06 -0.02 -0.06 -0.55 8.47 7.79 3hs0B1 GLN 842 HA 0.00 0.17 0.93 -0.75 4.36 4.71 3hs0B1 GLN 842 HB2 0.00 -0.02 0.01 -0.04 2.15 2.10 3hs0B1 GLN 842 HB3 0.01 -0.07 0.15 -0.04 2.02 2.07 3hs0B1 GLN 842 HG2 0.05 -0.03 -0.02 -0.04 2.40 2.36 3hs0B1 GLN 842 HG3 0.06 0.11 -0.33 -0.04 2.39 2.20 3hs0B1 GLN 842 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 3hs0B1 GLN 842 HE22 0.04 -0.02 0.01 -0.04 7.69 7.67 3hs0B1 ARG 843 H 0.02 0.16 0.12 -0.55 8.46 8.21 3hs0B1 ARG 843 HA 0.09 0.09 0.69 -0.75 4.34 4.45 3hs0B1 ARG 843 HB2 0.04 0.02 0.03 -0.04 1.90 1.95 3hs0B1 ARG 843 HB3 0.02 -0.02 0.02 -0.04 1.80 1.78 3hs0B1 ARG 843 HG2 0.04 0.05 -0.22 -0.04 1.67 1.50 3hs0B1 ARG 843 HG3 0.07 0.10 -0.03 -0.04 1.67 1.77 3hs0B1 ARG 843 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.08 3hs0B1 ARG 843 HD3 0.01 -0.03 -0.22 -0.04 3.22 2.95 3hs0B1 TYR 844 H 0.21 0.20 0.16 -0.55 8.29 8.30 3hs0B1 TYR 844 HA 0.05 0.11 0.57 -0.75 4.56 4.53 3hs0B1 TYR 844 HB2 0.07 0.09 -0.25 -0.04 3.06 2.93 3hs0B1 TYR 844 HB3 0.09 -0.06 0.14 -0.04 2.98 3.11 3hs0B1 TYR 844 HD2 0.17 -0.01 0.00 -0.04 7.15 7.27 3hs0B1 TYR 844 HE2 0.09 0.02 -0.01 -0.04 6.85 6.90 3hs0B1 ARG 845 H -0.27 0.20 0.25 -0.55 8.46 8.09 3hs0B1 ARG 845 HA -0.20 0.31 1.07 -0.75 4.34 4.76 3hs0B1 ARG 845 HB2 -0.10 -0.01 -0.16 -0.04 1.90 1.58 3hs0B1 ARG 845 HB3 -0.11 -0.02 0.08 -0.04 1.80 1.72 3hs0B1 ARG 845 HG2 -0.16 -0.02 -0.43 -0.04 1.67 1.02 3hs0B1 ARG 845 HG3 -0.20 0.01 -0.11 -0.04 1.67 1.34 3hs0B1 ARG 845 HD2 -0.07 -0.02 -0.09 -0.04 3.22 3.00 3hs0B1 ARG 845 HD3 -0.15 -0.00 -0.12 -0.04 3.22 2.91 3hs0B1 GLN 846 H -0.18 0.61 0.39 -0.55 8.47 8.75 3hs0B1 GLN 846 HA -0.11 0.16 0.88 -0.75 4.36 4.54 3hs0B1 GLN 846 HB2 0.09 -0.04 0.10 -0.04 2.15 2.26 3hs0B1 GLN 846 HB3 0.22 0.02 0.05 -0.04 2.02 2.27 3hs0B1 GLN 846 HG2 -0.17 0.06 -0.06 -0.04 2.40 2.18 3hs0B1 GLN 846 HG3 -0.21 -0.01 -0.19 -0.04 2.39 1.94 3hs0B1 GLN 846 HE21 -0.14 0.09 -0.02 -0.04 6.97 6.85 3hs0B1 GLN 846 HE22 0.24 -0.04 -0.07 -0.04 7.69 7.78 3hs0B1 GLN 847 H -0.01 0.26 0.21 -0.55 8.47 8.38 3hs0B1 GLN 847 HA -0.54 0.38 0.99 -0.75 4.36 4.43 3hs0B1 GLN 847 HB2 -0.02 -0.05 0.07 -0.04 2.15 2.11 3hs0B1 GLN 847 HB3 -0.46 0.03 0.05 -0.04 2.02 1.60 3hs0B1 GLN 847 HG2 -0.31 0.06 -0.07 -0.04 2.40 2.04 3hs0B1 GLN 847 HG3 -0.13 -0.11 -0.43 -0.04 2.39 1.68 3hs0B1 GLN 847 HE21 0.09 0.00 -0.06 -0.04 6.97 6.97 3hs0B1 GLN 847 HE22 -0.01 -0.01 -0.11 -0.04 7.69 7.51 3hs0B1 PHE 848 H -0.78 0.54 0.32 -0.55 8.34 7.86 3hs0B1 PHE 848 HA 0.22 0.07 0.60 -0.75 4.62 4.76 3hs0B1 PHE 848 HB2 0.04 0.09 0.10 -0.04 3.15 3.34 3hs0B1 PHE 848 HB3 0.02 0.10 -0.02 -0.04 3.06 3.11 3hs0B1 PHE 848 HD2 -0.02 0.11 -0.39 -0.04 7.28 6.95 3hs0B1 PHE 848 HE2 -0.03 -0.02 -0.16 -0.04 7.38 7.12 3hs0B1 PHE 848 HZ -0.03 -0.02 -0.17 -0.04 7.32 7.06 3hs0B1 PRO 849 HA 0.29 0.25 0.77 -0.51 4.44 5.24 3hs0B1 PRO 849 HB2 0.14 -0.01 -0.02 -0.04 2.28 2.34 3hs0B1 PRO 849 HB3 0.14 0.01 0.07 -0.04 2.02 2.20 3hs0B1 PRO 849 HG2 0.13 0.03 0.08 -0.04 2.03 2.23 3hs0B1 PRO 849 HG3 0.19 0.03 0.05 -0.04 2.03 2.26 3hs0B1 PRO 849 HD2 0.25 0.12 0.24 -0.04 3.68 4.26 3hs0B1 PRO 849 HD3 0.40 0.13 0.24 -0.04 3.65 4.38 3hs0B1 ILE 850 H 0.14 0.47 0.22 -0.55 8.25 8.53 3hs0B1 ILE 850 HA 0.10 0.12 0.65 -0.75 4.18 4.29 3hs0B1 ILE 850 HB 0.10 -0.07 0.08 -0.04 1.89 1.96 3hs0B1 ILE 850 HG12 0.25 0.06 -0.10 -0.04 1.49 1.66 3hs0B1 ILE 850 HG13 0.31 0.01 -0.62 -0.04 1.21 0.87 3hs0B1 ILE 850 HG23 0.04 0.04 -0.23 -0.04 0.93 0.74 3hs0B1 ILE 850 HD13 0.27 -0.02 -0.18 -0.04 0.88 0.91 3hs0B1 LYS 851 H 0.03 0.13 0.00 -0.55 8.42 8.03 3hs0B1 LYS 851 HA 0.03 -0.07 0.32 -0.75 4.32 3.84 3hs0B1 LYS 851 HB2 -0.00 0.03 0.01 -0.04 1.87 1.87 3hs0B1 LYS 851 HB3 0.00 0.06 0.01 -0.04 1.79 1.82 3hs0B1 LYS 851 HG2 0.02 -0.04 0.02 -0.04 1.46 1.42 3hs0B1 LYS 851 HG3 0.00 0.03 0.01 -0.04 1.46 1.47 3hs0B1 LYS 851 HD2 0.02 -0.06 0.03 -0.04 1.69 1.64 3hs0B1 LYS 851 HD3 0.02 0.00 -0.00 -0.04 1.68 1.65 3hs0B1 LYS 851 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 3hs0B1 LYS 851 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 3hs0B1 ALA 852 H 0.01 -0.03 0.02 -0.55 8.40 7.85 3hs0B1 ALA 852 HA -0.02 0.19 0.27 -0.75 4.34 4.02 3hs0B1 ALA 852 HB3 0.00 -0.08 -0.15 -0.04 1.41 1.14 3hs0B1 LEU 853 H -0.05 0.32 0.18 -0.55 8.37 8.27 3hs0B1 LEU 853 HA -0.11 0.16 0.47 -0.75 4.35 4.11 3hs0B1 LEU 853 HB2 -0.01 0.10 -0.04 -0.04 1.64 1.65 3hs0B1 LEU 853 HB3 -0.00 -0.05 0.16 -0.04 1.64 1.71 3hs0B1 LEU 853 HG 0.00 -0.10 -0.23 -0.04 1.64 1.27 3hs0B1 LEU 853 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 3hs0B1 LEU 853 HD23 0.05 -0.01 -0.20 -0.04 0.89 0.70 3hs0B1 SER 854 H -0.14 0.31 0.14 -0.55 8.46 8.22 3hs0B1 SER 854 HA -0.11 0.07 0.57 -0.75 4.49 4.26 3hs0B1 SER 854 HB2 -0.06 -0.12 0.15 -0.04 3.95 3.87 3hs0B1 SER 854 HB3 -0.05 0.11 -0.20 -0.04 3.93 3.75 3hs0B1 SER 855 H -0.10 0.19 0.19 -0.55 8.46 8.19 3hs0B1 SER 855 HA -0.22 0.36 1.05 -0.75 4.49 4.93 3hs0B1 SER 855 HB2 -0.13 -0.04 -0.06 -0.04 3.95 3.68 3hs0B1 SER 855 HB3 -0.34 0.01 -0.06 -0.04 3.93 3.49 3hs0B1 ARG 856 H -0.17 0.48 0.23 -0.55 8.46 8.45 3hs0B1 ARG 856 HA -0.12 0.09 0.69 -0.75 4.34 4.25 3hs0B1 ARG 856 HB2 -0.04 -0.00 -0.14 -0.04 1.90 1.68 3hs0B1 ARG 856 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.69 3hs0B1 ARG 856 HG2 -0.29 0.16 -0.03 -0.04 1.67 1.47 3hs0B1 ARG 856 HG3 -0.16 -0.03 0.13 -0.04 1.67 1.57 3hs0B1 ARG 856 HD2 -0.10 0.02 0.04 -0.04 3.22 3.14 3hs0B1 ARG 856 HD3 -0.32 -0.03 -0.07 -0.04 3.22 2.76 3hs0B1 ALA 857 H -0.13 0.12 0.10 -0.55 8.40 7.95 3hs0B1 ALA 857 HA -0.11 0.20 0.76 -0.75 4.34 4.45 3hs0B1 ALA 857 HB3 -0.09 -0.01 0.06 -0.04 1.41 1.32 3hs0B1 VAL 858 H -0.08 0.72 0.18 -0.55 8.24 8.51 3hs0B1 VAL 858 HA -0.23 0.20 0.87 -0.75 4.13 4.22 3hs0B1 VAL 858 HB 0.01 -0.10 0.07 -0.04 2.12 2.07 3hs0B1 VAL 858 HG13 -0.25 0.01 -0.13 -0.04 0.97 0.56 3hs0B1 VAL 858 HG23 0.05 0.03 -0.28 -0.04 0.95 0.71 3hs0B1 PRO 859 HA -0.12 0.13 0.53 -0.51 4.44 4.46 3hs0B1 PRO 859 HB2 -0.13 0.00 -0.08 -0.04 2.28 2.03 3hs0B1 PRO 859 HB3 -0.09 0.00 -0.01 -0.04 2.02 1.88 3hs0B1 PRO 859 HG2 -0.12 0.03 0.01 -0.04 2.03 1.91 3hs0B1 PRO 859 HG3 -0.12 0.01 -0.05 -0.04 2.03 1.83 3hs0B1 PRO 859 HD2 -0.24 0.09 0.14 -0.04 3.68 3.64 3hs0B1 PRO 859 HD3 -0.20 0.28 -0.07 -0.04 3.65 3.63 3hs0B1 PHE 860 H 0.05 0.65 0.40 -0.55 8.34 8.89 3hs0B1 PHE 860 HA 0.01 0.12 0.75 -0.75 4.62 4.74 3hs0B1 PHE 860 HB2 -0.02 0.00 0.13 -0.04 3.15 3.22 3hs0B1 PHE 860 HB3 -0.02 -0.02 0.00 -0.04 3.06 2.98 3hs0B1 PHE 860 HD2 0.07 -0.04 -0.01 -0.04 7.28 7.26 3hs0B1 PHE 860 HE2 0.14 -0.04 -0.12 -0.04 7.38 7.33 3hs0B1 PHE 860 HZ 0.08 -0.03 -0.21 -0.04 7.32 7.11 3hs0B1 VAL 861 H 0.06 0.17 0.16 -0.55 8.24 8.08 3hs0B1 VAL 861 HA -0.01 0.30 1.11 -0.75 4.13 4.78 3hs0B1 VAL 861 HB -0.04 -0.04 0.12 -0.04 2.12 2.12 3hs0B1 VAL 861 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 3hs0B1 VAL 861 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 3hs0B1 ILE 862 H -0.06 0.57 0.39 -0.55 8.25 8.60 3hs0B1 ILE 862 HA -0.06 0.34 1.03 -0.75 4.18 4.73 3hs0B1 ILE 862 HB -0.31 -0.02 0.01 -0.04 1.89 1.54 3hs0B1 ILE 862 HG12 -0.18 0.01 -0.03 -0.04 1.49 1.25 3hs0B1 ILE 862 HG13 -0.34 0.01 -0.34 -0.04 1.21 0.50 3hs0B1 ILE 862 HG23 -0.17 -0.01 -0.35 -0.04 0.93 0.36 3hs0B1 ILE 862 HD13 -0.55 -0.01 -0.15 -0.04 0.88 0.13 3hs0B1 VAL 863 H -0.01 0.37 0.23 -0.55 8.24 8.28 3hs0B1 VAL 863 HA -0.01 0.27 0.81 -0.75 4.13 4.44 3hs0B1 VAL 863 HB 0.02 -0.10 0.16 -0.04 2.12 2.16 3hs0B1 VAL 863 HG13 0.01 0.02 -0.31 -0.04 0.97 0.66 3hs0B1 VAL 863 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.67 3hs0B1 PRO 864 HA 0.31 0.16 0.53 -0.51 4.44 4.93 3hs0B1 PRO 864 HB2 0.07 -0.11 -0.03 -0.04 2.28 2.17 3hs0B1 PRO 864 HB3 0.16 0.10 0.01 -0.04 2.02 2.24 3hs0B1 PRO 864 HG2 0.03 0.12 -0.10 -0.04 2.03 2.05 3hs0B1 PRO 864 HG3 0.03 -0.00 -0.06 -0.04 2.03 1.96 3hs0B1 PRO 864 HD2 0.01 0.29 0.12 -0.04 3.68 4.06 3hs0B1 PRO 864 HD3 -0.03 0.13 -0.00 -0.04 3.65 3.70 3hs0B1 LEU 865 H -0.02 0.69 0.42 -0.55 8.37 8.92 3hs0B1 LEU 865 HA 0.00 0.11 0.88 -0.75 4.35 4.59 3hs0B1 LEU 865 HB2 -0.07 0.07 -0.01 -0.04 1.64 1.59 3hs0B1 LEU 865 HB3 -0.03 -0.07 0.10 -0.04 1.64 1.60 3hs0B1 LEU 865 HG 0.03 0.17 -0.13 -0.04 1.64 1.68 3hs0B1 LEU 865 HD13 -0.00 0.01 -0.22 -0.04 0.93 0.67 3hs0B1 LEU 865 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 3hs0B1 GLU 866 H -0.10 0.22 0.15 -0.55 8.60 8.32 3hs0B1 GLU 866 HA -0.01 0.12 0.76 -0.75 4.29 4.40 3hs0B1 GLU 866 HB2 -0.19 0.00 -0.03 -0.04 2.09 1.82 3hs0B1 GLU 866 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 3hs0B1 GLU 866 HG2 -0.06 0.08 -0.13 -0.04 2.34 2.19 3hs0B1 GLU 866 HG3 -0.14 -0.12 -0.47 -0.04 2.34 1.57 3hs0B1 GLN 867 H 0.05 0.09 0.09 -0.55 8.47 8.15 3hs0B1 GLN 867 HA 0.09 0.12 0.50 -0.75 4.36 4.32 3hs0B1 GLN 867 HB2 0.03 0.12 0.03 -0.04 2.15 2.29 3hs0B1 GLN 867 HB3 0.04 -0.07 -0.09 -0.04 2.02 1.85 3hs0B1 GLN 867 HG2 0.04 -0.04 0.04 -0.04 2.40 2.40 3hs0B1 GLN 867 HG3 0.02 0.01 -0.09 -0.04 2.39 2.29 3hs0B1 GLN 867 HE21 0.01 -0.01 0.06 -0.04 6.97 6.99 3hs0B1 GLN 867 HE22 0.01 -0.00 0.05 -0.04 7.69 7.70 3hs0B1 GLY 868 H 0.04 0.79 0.41 -0.55 8.43 9.13 3hs0B1 GLY 868 HA2 -0.05 -0.01 0.38 -0.51 4.01 3.81 3hs0B1 GLY 868 HA3 -0.09 0.17 0.89 -0.51 4.01 4.46 3hs0B1 LEU 869 H -0.22 0.10 0.16 -0.55 8.37 7.87 3hs0B1 LEU 869 HA -0.11 0.23 0.71 -0.75 4.35 4.42 3hs0B1 LEU 869 HB2 -0.16 -0.02 0.10 -0.04 1.64 1.52 3hs0B1 LEU 869 HB3 -0.09 -0.01 -0.06 -0.04 1.64 1.43 3hs0B1 LEU 869 HG -0.09 -0.03 0.04 -0.04 1.64 1.52 3hs0B1 LEU 869 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.81 3hs0B1 LEU 869 HD23 -0.08 0.00 -0.19 -0.04 0.89 0.58 3hs0B1 HIS 870 H 0.03 0.41 0.25 -0.55 8.41 8.55 3hs0B1 HIS 870 HA -0.07 0.09 0.78 -0.75 4.63 4.68 3hs0B1 HIS 870 HB2 0.03 0.06 -0.02 -0.04 3.26 3.29 3hs0B1 HIS 870 HB3 -0.38 -0.03 -0.05 -0.04 3.20 2.70 3hs0B1 HIS 870 HD2 -0.01 0.13 -0.33 -0.04 6.97 6.72 3hs0B1 HIS 870 HE1 -0.10 -0.05 -0.08 -0.04 7.75 7.47 3hs0B1 ASP 871 H 0.03 0.12 0.09 -0.55 8.40 8.09 3hs0B1 ASP 871 HA 0.08 0.13 0.26 -0.75 4.63 4.35 3hs0B1 ASP 871 HB2 0.01 -0.02 0.08 -0.04 2.71 2.74 3hs0B1 ASP 871 HB3 0.03 0.02 -0.17 -0.04 2.70 2.54 3hs0B1 VAL 872 H 0.11 0.91 0.38 -0.55 8.24 9.09 3hs0B1 VAL 872 HA 0.16 0.16 0.84 -0.75 4.13 4.54 3hs0B1 VAL 872 HB 0.03 0.01 0.15 -0.04 2.12 2.28 3hs0B1 VAL 872 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 3hs0B1 VAL 872 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 3hs0B1 GLU 873 H 0.03 0.24 0.01 -0.55 8.60 8.33 3hs0B1 GLU 873 HA 0.02 0.39 1.22 -0.75 4.29 5.17 3hs0B1 GLU 873 HB2 0.02 -0.05 -0.11 -0.04 2.09 1.92 3hs0B1 GLU 873 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 3hs0B1 GLU 873 HG2 0.01 -0.02 -0.28 -0.04 2.34 2.01 3hs0B1 GLU 873 HG3 0.02 0.07 -0.20 -0.04 2.34 2.19 3hs0B1 ILE 874 H 0.00 0.70 0.39 -0.55 8.25 8.79 3hs0B1 ILE 874 HA -0.09 0.26 1.11 -0.75 4.18 4.70 3hs0B1 ILE 874 HB -0.00 -0.06 0.09 -0.04 1.89 1.88 3hs0B1 ILE 874 HG12 -0.45 0.05 -0.08 -0.04 1.49 0.96 3hs0B1 ILE 874 HG13 -0.14 -0.06 -0.32 -0.04 1.21 0.64 3hs0B1 ILE 874 HG23 0.03 0.02 -0.12 -0.04 0.93 0.82 3hs0B1 ILE 874 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.71 3hs0B1 LYS 875 H -0.01 0.59 0.38 -0.55 8.42 8.83 3hs0B1 LYS 875 HA 0.04 0.18 1.14 -0.75 4.32 4.93 3hs0B1 LYS 875 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 3hs0B1 LYS 875 HB3 0.02 0.04 0.01 -0.04 1.79 1.83 3hs0B1 LYS 875 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.40 3hs0B1 LYS 875 HG3 0.01 -0.06 -0.39 -0.04 1.46 0.98 3hs0B1 LYS 875 HD2 0.01 -0.06 -0.07 -0.04 1.69 1.53 3hs0B1 LYS 875 HD3 0.02 0.05 -0.02 -0.04 1.68 1.69 3hs0B1 LYS 875 HE2 0.03 -0.07 -0.07 -0.04 2.99 2.84 3hs0B1 LYS 875 HE3 0.02 -0.07 -0.08 -0.04 2.99 2.81 3hs0B1 ALA 876 H 0.09 0.78 0.45 -0.55 8.40 9.17 3hs0B1 ALA 876 HA 0.03 0.42 1.09 -0.75 4.34 5.12 3hs0B1 ALA 876 HB3 0.16 -0.02 -0.10 -0.04 1.41 1.41 3hs0B1 SER 877 H 0.01 0.46 0.36 -0.55 8.46 8.75 3hs0B1 SER 877 HA 0.21 0.11 0.73 -0.75 4.49 4.79 3hs0B1 SER 877 HB2 0.12 0.13 0.16 -0.04 3.95 4.32 3hs0B1 SER 877 HB3 0.07 0.01 -0.16 -0.04 3.93 3.81 3hs0B1 VAL 878 H 0.02 0.58 0.16 -0.55 8.24 8.45 3hs0B1 VAL 878 HA -0.00 0.14 0.84 -0.75 4.13 4.36 3hs0B1 VAL 878 HB 0.11 -0.07 0.01 -0.04 2.12 2.12 3hs0B1 VAL 878 HG13 0.09 0.05 -0.10 -0.04 0.97 0.97 3hs0B1 VAL 878 HG23 -0.65 -0.01 -0.16 -0.04 0.95 0.09 3hs0B1 GLN 879 H 0.09 0.66 0.33 -0.55 8.47 9.01 3hs0B1 GLN 879 HA -0.40 0.02 0.23 -0.75 4.36 3.46 3hs0B1 GLN 879 HB2 -0.47 0.04 0.06 -0.04 2.15 1.74 3hs0B1 GLN 879 HB3 -0.08 -0.08 0.12 -0.04 2.02 1.94 3hs0B1 GLN 879 HG2 -0.32 0.01 -0.12 -0.04 2.40 1.93 3hs0B1 GLN 879 HG3 -0.99 0.06 -0.06 -0.04 2.39 1.36 3hs0B1 GLN 879 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.85 3hs0B1 GLN 879 HE22 -0.30 0.11 -0.02 -0.04 7.69 7.44 3hs0B1 GLU 880 H -0.21 0.59 0.20 -0.55 8.60 8.64 3hs0B1 GLU 880 HA -0.11 0.04 0.45 -0.75 4.29 3.92 3hs0B1 GLU 880 HB2 -0.10 0.03 -0.14 -0.04 2.09 1.84 3hs0B1 GLU 880 HB3 -0.09 -0.04 0.23 -0.04 1.99 2.05 3hs0B1 GLU 880 HG2 -0.09 -0.01 0.11 -0.04 2.34 2.31 3hs0B1 GLU 880 HG3 -0.15 -0.02 0.10 -0.04 2.34 2.23 3hs0B1 ALA 881 H -0.12 0.40 0.04 -0.55 8.40 8.18 3hs0B1 ALA 881 HA -0.32 0.03 0.42 -0.75 4.34 3.72 3hs0B1 ALA 881 HB3 -0.37 0.02 -0.08 -0.04 1.41 0.94 3hs0B1 LEU 882 H -0.79 0.09 0.15 -0.55 8.37 7.28 3hs0B1 LEU 882 HA -0.15 0.23 0.82 -0.75 4.35 4.50 3hs0B1 LEU 882 HB2 -0.44 -0.04 0.11 -0.04 1.64 1.24 3hs0B1 LEU 882 HB3 -0.19 0.01 0.02 -0.04 1.64 1.43 3hs0B1 LEU 882 HG -0.16 -0.01 -0.06 -0.04 1.64 1.37 3hs0B1 LEU 882 HD13 -0.08 -0.00 0.01 -0.04 0.93 0.81 3hs0B1 LEU 882 HD23 -0.06 0.03 0.05 -0.04 0.89 0.87 3hs0B1 TRP 883 H -0.42 -0.01 -0.01 -0.55 7.97 6.99 3hs0B1 TRP 883 HA 0.09 0.08 0.42 -0.75 4.62 4.46 3hs0B1 TRP 883 HB2 -0.15 -0.02 0.05 -0.04 3.23 3.07 3hs0B1 TRP 883 HB3 0.12 0.06 0.01 -0.04 3.23 3.39 3hs0B1 TRP 883 HD1 0.10 0.06 0.00 -0.04 7.22 7.34 3hs0B1 TRP 883 HE1 0.06 0.03 0.01 -0.04 10.20 10.26 3hs0B1 TRP 883 HE3 -0.12 0.01 -0.02 -0.04 7.59 7.42 3hs0B1 TRP 883 HZ2 0.03 0.02 0.01 -0.04 7.44 7.46 3hs0B1 TRP 883 HZ3 -0.03 0.09 -0.03 -0.04 7.13 7.11 3hs0B1 TRP 883 HH2 0.01 0.03 -0.01 -0.04 7.19 7.18 3hs0B1 SER 884 H 0.38 0.31 0.33 -0.55 8.46 8.94 3hs0B1 SER 884 HA 0.39 0.06 0.61 -0.75 4.49 4.80 3hs0B1 SER 884 HB2 0.16 0.06 0.18 -0.04 3.95 4.31 3hs0B1 SER 884 HB3 0.15 0.07 -0.14 -0.04 3.93 3.97 3hs0B1 ASP 885 H 0.25 0.80 0.37 -0.55 8.40 9.27 3hs0B1 ASP 885 HA 0.15 0.09 0.63 -0.75 4.63 4.74 3hs0B1 ASP 885 HB2 0.15 0.26 -0.07 -0.04 2.71 3.01 3hs0B1 ASP 885 HB3 -0.02 -0.09 -0.03 -0.04 2.70 2.52 3hs0B1 GLY 886 H 0.09 0.27 0.20 -0.55 8.43 8.44 3hs0B1 GLY 886 HA2 0.06 0.28 0.99 -0.51 4.01 4.83 3hs0B1 GLY 886 HA3 0.06 -0.00 0.36 -0.51 4.01 3.92 3hs0B1 VAL 887 H 0.06 0.73 0.37 -0.55 8.24 8.84 3hs0B1 VAL 887 HA 0.15 0.25 1.01 -0.75 4.13 4.79 3hs0B1 VAL 887 HB 0.08 -0.07 0.07 -0.04 2.12 2.16 3hs0B1 VAL 887 HG13 0.16 0.01 -0.20 -0.04 0.97 0.89 3hs0B1 VAL 887 HG23 0.12 0.01 -0.13 -0.04 0.95 0.91 3hs0B1 ARG 888 H 0.12 0.69 0.22 -0.55 8.46 8.94 3hs0B1 ARG 888 HA 0.06 0.29 1.02 -0.75 4.34 4.96 3hs0B1 ARG 888 HB2 0.03 -0.05 -0.08 -0.04 1.90 1.76 3hs0B1 ARG 888 HB3 0.01 0.03 0.06 -0.04 1.80 1.86 3hs0B1 ARG 888 HG2 0.02 -0.03 -0.29 -0.04 1.67 1.33 3hs0B1 ARG 888 HG3 0.04 -0.00 -0.23 -0.04 1.67 1.44 3hs0B1 ARG 888 HD2 0.01 -0.04 -0.13 -0.04 3.22 3.02 3hs0B1 ARG 888 HD3 0.01 0.00 -0.11 -0.04 3.22 3.07 3hs0B1 LYS 889 H 0.08 0.65 0.26 -0.55 8.42 8.86 3hs0B1 LYS 889 HA 0.15 0.18 0.95 -0.75 4.32 4.85 3hs0B1 LYS 889 HB2 0.08 0.00 -0.01 -0.04 1.87 1.90 3hs0B1 LYS 889 HB3 0.09 0.07 -0.02 -0.04 1.79 1.88 3hs0B1 LYS 889 HG2 0.32 0.05 -0.02 -0.04 1.46 1.76 3hs0B1 LYS 889 HG3 0.18 -0.08 -0.33 -0.04 1.46 1.19 3hs0B1 LYS 889 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 3hs0B1 LYS 889 HD3 0.02 0.02 -0.00 -0.04 1.68 1.67 3hs0B1 LYS 889 HE2 -0.27 -0.02 -0.01 -0.04 2.99 2.65 3hs0B1 LYS 889 HE3 -0.37 -0.07 -0.01 -0.04 2.99 2.49 3hs0B1 LYS 890 H 0.07 0.17 0.13 -0.55 8.42 8.23 3hs0B1 LYS 890 HA 0.06 0.21 0.60 -0.75 4.32 4.43 3hs0B1 LYS 890 HB2 0.02 0.00 0.09 -0.04 1.87 1.94 3hs0B1 LYS 890 HB3 -0.01 -0.00 -0.13 -0.04 1.79 1.60 3hs0B1 LYS 890 HG2 -0.02 -0.03 -0.30 -0.04 1.46 1.08 3hs0B1 LYS 890 HG3 0.01 -0.03 -0.24 -0.04 1.46 1.16 3hs0B1 LYS 890 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.53 3hs0B1 LYS 890 HD3 -0.03 0.01 -0.10 -0.04 1.68 1.51 3hs0B1 LYS 890 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 3hs0B1 LYS 890 HE3 0.02 0.00 0.02 -0.04 2.99 2.98 3hs0B1 LEU 891 H 0.12 0.73 0.33 -0.55 8.37 9.00 3hs0B1 LEU 891 HA 0.02 0.17 0.81 -0.75 4.35 4.60 3hs0B1 LEU 891 HB2 0.06 -0.01 -0.04 -0.04 1.64 1.60 3hs0B1 LEU 891 HB3 0.20 0.02 0.10 -0.04 1.64 1.92 3hs0B1 LEU 891 HG 0.05 0.04 -0.38 -0.04 1.64 1.31 3hs0B1 LEU 891 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 3hs0B1 LEU 891 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.65 3hs0B1 LYS 892 H -0.05 0.28 0.07 -0.55 8.42 8.17 3hs0B1 LYS 892 HA -0.04 0.07 0.59 -0.75 4.32 4.18 3hs0B1 LYS 892 HB2 -0.19 -0.01 0.12 -0.04 1.87 1.75 3hs0B1 LYS 892 HB3 -0.21 0.18 0.35 -0.04 1.79 2.07 3hs0B1 LYS 892 HG2 -0.12 -0.04 -0.19 -0.04 1.46 1.07 3hs0B1 LYS 892 HG3 -0.11 -0.07 -0.06 -0.04 1.46 1.18 3hs0B1 LYS 892 HD2 -0.33 -0.02 0.02 -0.04 1.69 1.32 3hs0B1 LYS 892 HD3 -0.64 0.08 0.01 -0.04 1.68 1.09 3hs0B1 LYS 892 HE2 -0.09 -0.04 -0.04 -0.04 2.99 2.79 3hs0B1 LYS 892 HE3 -0.10 -0.02 -0.02 -0.04 2.99 2.81 3hs0B1 VAL 893 H 0.04 0.71 0.36 -0.55 8.24 8.80 3hs0B1 VAL 893 HA 0.05 0.26 0.99 -0.75 4.13 4.67 3hs0B1 VAL 893 HB 0.16 -0.04 0.29 -0.04 2.12 2.49 3hs0B1 VAL 893 HG13 0.07 -0.00 -0.29 -0.04 0.97 0.71 3hs0B1 VAL 893 HG23 0.20 0.03 -0.10 -0.04 0.95 1.04 3hs0B1 VAL 894 H 0.03 0.65 0.34 -0.55 8.24 8.71 3hs0B1 VAL 894 HA 0.02 0.15 1.04 -0.75 4.13 4.58 3hs0B1 VAL 894 HB 0.03 0.11 0.03 -0.04 2.12 2.25 3hs0B1 VAL 894 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 3hs0B1 VAL 894 HG23 0.03 0.00 -0.08 -0.04 0.95 0.86 3hs0B1 PRO 895 HA 0.02 -0.01 0.46 -0.51 4.44 4.40 3hs0B1 PRO 895 HB2 0.01 0.18 -0.04 -0.04 2.28 2.39 3hs0B1 PRO 895 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 3hs0B1 PRO 895 HG2 0.02 0.06 0.01 -0.04 2.03 2.08 3hs0B1 PRO 895 HG3 0.02 0.02 0.06 -0.04 2.03 2.08 3hs0B1 PRO 895 HD2 0.02 0.09 0.25 -0.04 3.68 4.00 3hs0B1 PRO 895 HD3 0.02 0.10 0.17 -0.04 3.65 3.90 3hs0B1 GLU 896 H 0.01 0.07 0.16 -0.55 8.60 8.29 3hs0B1 GLU 896 HA 0.02 0.06 0.47 -0.75 4.29 4.08 3hs0B1 GLU 896 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 3hs0B1 GLU 896 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 3hs0B1 GLU 896 HG2 0.01 0.16 0.06 -0.04 2.34 2.53 3hs0B1 GLU 896 HG3 0.01 -0.09 0.07 -0.04 2.34 2.29 3hs0B1 GLY 897 H 0.01 0.09 0.17 -0.55 8.43 8.15 3hs0B1 GLY 897 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 3hs0B1 GLY 897 HA3 0.01 0.21 0.78 -0.51 4.01 4.51 3hs0B1 VAL 898 H 0.01 0.15 0.14 -0.55 8.24 7.99 3hs0B1 VAL 898 HA 0.01 0.19 0.91 -0.75 4.13 4.48 3hs0B1 VAL 898 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 3hs0B1 VAL 898 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 3hs0B1 VAL 898 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 3hs0B1 GLN 899 H 0.01 0.15 0.09 -0.55 8.47 8.18 3hs0B1 GLN 899 HA 0.01 0.10 0.66 -0.75 4.36 4.38 3hs0B1 GLN 899 HB2 0.02 0.03 0.04 -0.04 2.15 2.20 3hs0B1 GLN 899 HB3 0.02 -0.04 0.15 -0.04 2.02 2.11 3hs0B1 GLN 899 HG2 0.01 -0.02 -0.26 -0.04 2.40 2.10 3hs0B1 GLN 899 HG3 0.01 0.07 0.00 -0.04 2.39 2.44 3hs0B1 GLN 899 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.90 3hs0B1 GLN 899 HE22 0.02 0.03 -0.02 -0.04 7.69 7.67 3hs0B1 LYS 900 H 0.01 0.16 0.19 -0.55 8.42 8.23 3hs0B1 LYS 900 HA 0.01 0.20 0.83 -0.75 4.32 4.60 3hs0B1 LYS 900 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 3hs0B1 LYS 900 HB3 0.00 -0.08 0.05 -0.04 1.79 1.73 3hs0B1 LYS 900 HG2 0.00 0.03 -0.00 -0.04 1.46 1.45 3hs0B1 LYS 900 HG3 0.01 0.02 -0.23 -0.04 1.46 1.22 3hs0B1 LYS 900 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 3hs0B1 LYS 900 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 3hs0B1 LYS 900 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 3hs0B1 LYS 900 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 3hs0B1 SER 901 H 0.00 0.22 0.09 -0.55 8.46 8.23 3hs0B1 SER 901 HA 0.00 0.07 0.55 -0.75 4.49 4.36 3hs0B1 SER 901 HB2 0.00 0.04 0.02 -0.04 3.95 3.98 3hs0B1 SER 901 HB3 0.00 0.12 -0.26 -0.04 3.93 3.75 3hs0B1 ILE 902 H 0.00 0.17 0.11 -0.55 8.25 7.99 3hs0B1 ILE 902 HA 0.00 0.11 0.75 -0.75 4.18 4.28 3hs0B1 ILE 902 HB 0.00 -0.01 0.11 -0.04 1.89 1.95 3hs0B1 ILE 902 HG12 0.00 0.02 -0.04 -0.04 1.49 1.43 3hs0B1 ILE 902 HG13 0.00 -0.04 -0.02 -0.04 1.21 1.11 3hs0B1 ILE 902 HG23 0.00 0.00 -0.15 -0.04 0.93 0.74 3hs0B1 ILE 902 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.81 3hs0B1 VAL 903 H 0.00 0.18 0.19 -0.55 8.24 8.06 3hs0B1 VAL 903 HA 0.00 0.17 0.88 -0.75 4.13 4.43 3hs0B1 VAL 903 HB 0.00 -0.02 0.14 -0.04 2.12 2.21 3hs0B1 VAL 903 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.74 3hs0B1 VAL 903 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 3hs0B1 THR 904 H 0.00 0.26 0.16 -0.55 8.28 8.16 3hs0B1 THR 904 HA 0.00 0.17 0.97 -0.75 4.39 4.77 3hs0B1 THR 904 HB 0.00 -0.00 0.06 -0.04 4.32 4.34 3hs0B1 THR 904 HG23 0.00 0.02 -0.07 -0.04 1.22 1.12 3hs0B1 ILE 905 H 0.00 0.20 0.12 -0.55 8.25 8.02 3hs0B1 ILE 905 HA 0.00 0.21 0.99 -0.75 4.18 4.62 3hs0B1 ILE 905 HB 0.00 -0.01 0.08 -0.04 1.89 1.93 3hs0B1 ILE 905 HG12 0.00 -0.07 -0.26 -0.04 1.49 1.12 3hs0B1 ILE 905 HG13 0.00 0.02 -0.06 -0.04 1.21 1.12 3hs0B1 ILE 905 HG23 0.00 -0.00 -0.18 -0.04 0.93 0.71 3hs0B1 ILE 905 HD13 0.00 0.04 -0.07 -0.04 0.88 0.81 3hs0B1 VAL 906 H 0.00 0.26 0.12 -0.55 8.24 8.07 3hs0B1 VAL 906 HA 0.00 0.16 0.89 -0.75 4.13 4.43 3hs0B1 VAL 906 HB 0.00 -0.01 0.04 -0.04 2.12 2.11 3hs0B1 VAL 906 HG13 0.00 -0.00 -0.26 -0.04 0.97 0.67 3hs0B1 VAL 906 HG23 0.00 0.00 -0.29 -0.04 0.95 0.62 3hs0B1 LYS 907 H 0.00 0.17 0.07 -0.55 8.42 8.11 3hs0B1 LYS 907 HA 0.00 0.12 0.71 -0.75 4.32 4.39 3hs0B1 LYS 907 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 3hs0B1 LYS 907 HB3 0.00 0.05 -0.04 -0.04 1.79 1.76 3hs0B1 LYS 907 HG2 0.00 -0.06 -0.09 -0.04 1.46 1.27 3hs0B1 LYS 907 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 3hs0B1 LYS 907 HD2 0.00 0.03 -0.01 -0.04 1.69 1.66 3hs0B1 LYS 907 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 3hs0B1 LYS 907 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 3hs0B1 LYS 907 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 3hs0B1 LEU 908 H 0.00 0.21 0.18 -0.55 8.37 8.22 3hs0B1 LEU 908 HA 0.00 0.13 0.83 -0.75 4.35 4.56 3hs0B1 LEU 908 HB2 0.00 0.00 0.12 -0.04 1.64 1.72 3hs0B1 LEU 908 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 3hs0B1 LEU 908 HG 0.00 0.08 -0.12 -0.04 1.64 1.57 3hs0B1 LEU 908 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 3hs0B1 LEU 908 HD23 0.00 0.03 -0.19 -0.04 0.89 0.69 3hs0B1 ASP 909 H 0.00 0.15 -0.08 -0.55 8.40 7.92 3hs0B1 ASP 909 HA 0.00 0.15 0.54 -0.75 4.63 4.57 3hs0B1 ASP 909 HB2 0.00 0.19 -0.29 -0.04 2.71 2.57 3hs0B1 ASP 909 HB3 0.00 -0.04 0.01 -0.04 2.70 2.63 3hs0B1 PRO 910 HA 0.00 0.01 0.16 -0.51 4.44 4.09 3hs0B1 PRO 910 HB2 0.00 0.06 0.01 -0.04 2.28 2.31 3hs0B1 PRO 910 HB3 0.00 0.28 -0.05 -0.04 2.02 2.21 3hs0B1 PRO 910 HG2 0.00 0.11 0.06 -0.04 2.03 2.16 3hs0B1 PRO 910 HG3 0.00 0.00 0.06 -0.04 2.03 2.05 3hs0B1 PRO 910 HD2 0.00 0.16 0.11 -0.04 3.68 3.91 3hs0B1 PRO 910 HD3 0.00 0.10 -0.01 -0.04 3.65 3.70 3hs0B1 ARG 911 H 0.00 0.10 -0.30 -0.55 8.46 7.71 3hs0B1 ARG 911 HA 0.00 0.09 0.29 -0.75 4.34 3.96 3hs0B1 ARG 911 HB2 0.00 -0.01 0.06 -0.04 1.90 1.91 3hs0B1 ARG 911 HB3 0.00 -0.02 -0.02 -0.04 1.80 1.72 3hs0B1 ARG 911 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.58 3hs0B1 ARG 911 HG3 0.00 0.06 -0.03 -0.04 1.67 1.66 3hs0B1 ARG 911 HD2 0.00 0.02 0.05 -0.04 3.22 3.24 3hs0B1 ARG 911 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 3hs0B1 ALA 912 H 0.00 0.35 -0.39 -0.55 8.40 7.82 3hs0B1 ALA 912 HA 0.00 0.23 0.90 -0.75 4.34 4.72 3hs0B1 ALA 912 HB3 0.00 -0.02 0.01 -0.04 1.41 1.36 3hs0B1 LYS 913 H 0.00 0.37 0.14 -0.55 8.42 8.38 3hs0B1 LYS 913 HA 0.00 0.16 0.58 -0.75 4.32 4.32 3hs0B1 LYS 913 HB2 0.00 -0.09 -0.04 -0.04 1.87 1.70 3hs0B1 LYS 913 HB3 0.00 0.01 0.12 -0.04 1.79 1.88 3hs0B1 LYS 913 HG2 0.00 0.03 -0.03 -0.04 1.46 1.42 3hs0B1 LYS 913 HG3 0.00 -0.07 0.00 -0.04 1.46 1.35 3hs0B1 LYS 913 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 3hs0B1 LYS 913 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.59 3hs0B1 LYS 913 HE2 0.00 -0.00 0.02 -0.04 2.99 2.96 3hs0B1 LYS 913 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 3hs0B1 GLY 914 H 0.00 0.16 -0.46 -0.55 8.43 7.59 3hs0B1 GLY 914 HA2 0.00 0.02 0.23 -0.51 4.01 3.75 3hs0B1 GLY 914 HA3 0.00 0.03 0.13 -0.51 4.01 3.65 3hs0B1 VAL 915 H 0.00 0.17 0.22 -0.55 8.24 8.08 3hs0B1 VAL 915 HA 0.00 0.32 0.97 -0.75 4.13 4.66 3hs0B1 VAL 915 HB 0.00 -0.34 0.30 -0.04 2.12 2.04 3hs0B1 VAL 915 HG13 0.00 0.02 0.02 -0.04 0.97 0.97 3hs0B1 VAL 915 HG23 0.00 0.10 0.01 -0.04 0.95 1.02 3hs0B1 GLY 916 H 0.00 0.15 0.20 -0.55 8.43 8.24 3hs0B1 GLY 916 HA2 0.00 0.20 0.60 -0.51 4.01 4.30 3hs0B1 GLY 916 HA3 0.00 0.03 0.39 -0.51 4.01 3.91 3hs0B1 GLY 917 H 0.00 0.00 -0.83 -0.55 8.43 7.06 3hs0B1 GLY 917 HA2 0.00 0.12 0.11 -0.51 4.01 3.73 3hs0B1 GLY 917 HA3 0.00 0.22 0.73 -0.51 4.01 4.44 3hs0B1 THR 918 H 0.00 -0.11 0.03 -0.55 8.28 7.66 3hs0B1 THR 918 HA 0.00 0.25 0.89 -0.75 4.39 4.77 3hs0B1 THR 918 HB 0.00 -0.08 0.02 -0.04 4.32 4.22 3hs0B1 THR 918 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 3hs0B1 GLN 919 H 0.00 0.26 0.07 -0.55 8.47 8.26 3hs0B1 GLN 919 HA 0.00 0.21 0.92 -0.75 4.36 4.74 3hs0B1 GLN 919 HB2 0.00 -0.03 -0.30 -0.04 2.15 1.79 3hs0B1 GLN 919 HB3 0.00 -0.05 0.04 -0.04 2.02 1.97 3hs0B1 GLN 919 HG2 0.00 0.01 -0.48 -0.04 2.40 1.89 3hs0B1 GLN 919 HG3 0.00 0.19 -0.19 -0.04 2.39 2.34 3hs0B1 GLN 919 HE21 0.00 0.31 0.08 -0.04 6.97 7.32 3hs0B1 GLN 919 HE22 0.00 0.05 -0.12 -0.04 7.69 7.58 3hs0B1 LEU 920 H 0.00 0.21 0.08 -0.55 8.37 8.11 3hs0B1 LEU 920 HA 0.00 0.13 0.79 -0.75 4.35 4.51 3hs0B1 LEU 920 HB2 0.00 -0.03 0.01 -0.04 1.64 1.57 3hs0B1 LEU 920 HB3 0.00 0.03 0.07 -0.04 1.64 1.69 3hs0B1 LEU 920 HG 0.00 0.01 -0.18 -0.04 1.64 1.42 3hs0B1 LEU 920 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 3hs0B1 LEU 920 HD23 0.00 0.00 -0.06 -0.04 0.89 0.79 3hs0B1 GLU 921 H 0.00 0.24 0.08 -0.55 8.60 8.37 3hs0B1 GLU 921 HA 0.00 0.17 0.82 -0.75 4.29 4.53 3hs0B1 GLU 921 HB2 0.00 -0.01 0.01 -0.04 2.09 2.05 3hs0B1 GLU 921 HB3 0.00 0.01 -0.13 -0.04 1.99 1.83 3hs0B1 GLU 921 HG2 0.00 0.04 -0.50 -0.04 2.34 1.84 3hs0B1 GLU 921 HG3 0.00 -0.01 -0.19 -0.04 2.34 2.11 3hs0B1 VAL 922 H 0.00 0.22 0.04 -0.55 8.24 7.95 3hs0B1 VAL 922 HA 0.00 0.19 0.96 -0.75 4.13 4.52 3hs0B1 VAL 922 HB 0.00 0.00 0.08 -0.04 2.12 2.16 3hs0B1 VAL 922 HG13 0.00 0.01 -0.16 -0.04 0.97 0.77 3hs0B1 VAL 922 HG23 0.00 0.01 -0.13 -0.04 0.95 0.79 3hs0B1 ILE 923 H 0.00 0.22 0.03 -0.55 8.25 7.96 3hs0B1 ILE 923 HA 0.00 0.13 0.84 -0.75 4.18 4.39 3hs0B1 ILE 923 HB 0.00 -0.02 0.09 -0.04 1.89 1.92 3hs0B1 ILE 923 HG12 0.00 0.01 -0.11 -0.04 1.49 1.34 3hs0B1 ILE 923 HG13 0.00 0.02 -0.08 -0.04 1.21 1.11 3hs0B1 ILE 923 HG23 0.00 0.01 -0.15 -0.04 0.93 0.75 3hs0B1 ILE 923 HD13 0.00 0.06 -0.49 -0.04 0.88 0.41 3hs0B1 LYS 924 H 0.00 0.14 0.04 -0.55 8.42 8.05 3hs0B1 LYS 924 HA 0.00 0.01 0.30 -0.75 4.32 3.88 3hs0B1 LYS 924 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 3hs0B1 LYS 924 HB3 0.00 0.13 -0.03 -0.04 1.79 1.85 3hs0B1 LYS 924 HG2 0.00 -0.02 0.00 -0.04 1.46 1.40 3hs0B1 LYS 924 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 3hs0B1 LYS 924 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 3hs0B1 LYS 924 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 3hs0B1 LYS 924 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3hs0B1 LYS 924 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 3hs0B1 ALA 925 H 0.00 0.06 0.12 -0.55 8.40 8.04 3hs0B1 ALA 925 HA 0.00 0.02 0.48 -0.75 4.34 4.08 3hs0B1 ALA 925 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 3hs0B1 ARG 926 H 0.00 0.05 0.15 -0.55 8.46 8.11 3hs0B1 ARG 926 HA 0.00 0.09 0.30 -0.75 4.34 3.97 3hs0B1 ARG 926 HB2 0.00 -0.03 0.04 -0.04 1.90 1.87 3hs0B1 ARG 926 HB3 0.00 0.01 -0.03 -0.04 1.80 1.74 3hs0B1 ARG 926 HG2 0.00 -0.02 -0.04 -0.04 1.67 1.57 3hs0B1 ARG 926 HG3 0.00 0.09 -0.03 -0.04 1.67 1.68 3hs0B1 ARG 926 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 3hs0B1 ARG 926 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 3hs0B1 LYS 927 H 0.00 0.13 0.13 -0.55 8.42 8.13 3hs0B1 LYS 927 HA 0.00 0.16 0.75 -0.75 4.32 4.47 3hs0B1 LYS 927 HB2 0.00 -0.02 0.17 -0.04 1.87 1.97 3hs0B1 LYS 927 HB3 0.00 -0.01 0.01 -0.04 1.79 1.75 3hs0B1 LYS 927 HG2 0.00 0.05 -0.04 -0.04 1.46 1.43 3hs0B1 LYS 927 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 3hs0B1 LYS 927 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 3hs0B1 LYS 927 HD3 0.00 -0.01 0.01 -0.04 1.68 1.63 3hs0B1 LYS 927 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 3hs0B1 LYS 927 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 3hs0B1 LEU 928 H 0.00 0.30 0.03 -0.55 8.37 8.15 3hs0B1 LEU 928 HA 0.00 0.12 0.77 -0.75 4.35 4.49 3hs0B1 LEU 928 HB2 0.00 -0.02 0.10 -0.04 1.64 1.68 3hs0B1 LEU 928 HB3 0.00 0.03 0.04 -0.04 1.64 1.67 3hs0B1 LEU 928 HG 0.00 0.05 -0.05 -0.04 1.64 1.60 3hs0B1 LEU 928 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 3hs0B1 LEU 928 HD23 0.00 -0.00 -0.32 -0.04 0.89 0.53 3hs0B1 ASP 929 H 0.00 0.19 0.00 -0.55 8.40 8.04 3hs0B1 ASP 929 HA 0.00 0.17 0.52 -0.75 4.63 4.57 3hs0B1 ASP 929 HB2 0.00 -0.02 0.07 -0.04 2.71 2.72 3hs0B1 ASP 929 HB3 0.00 0.06 0.01 -0.04 2.70 2.74 3hs0B1 ASP 930 H 0.00 0.00 -0.11 -0.55 8.40 7.74 3hs0B1 ASP 930 HA 0.00 0.09 0.28 -0.75 4.63 4.25 3hs0B1 ASP 930 HB2 0.00 0.04 -0.10 -0.04 2.71 2.61 3hs0B1 ASP 930 HB3 0.00 0.02 0.07 -0.04 2.70 2.75 3hs0B1 ARG 931 H 0.00 0.08 -0.84 -0.55 8.46 7.15 3hs0B1 ARG 931 HA 0.01 -0.08 0.09 -0.75 4.34 3.60 3hs0B1 ARG 931 HB2 0.00 -0.04 0.04 -0.04 1.90 1.86 3hs0B1 ARG 931 HB3 0.00 0.00 -0.00 -0.04 1.80 1.76 3hs0B1 ARG 931 HG2 0.00 0.40 -0.12 -0.04 1.67 1.92 3hs0B1 ARG 931 HG3 0.01 -0.08 0.02 -0.04 1.67 1.58 3hs0B1 ARG 931 HD2 0.00 0.04 -0.03 -0.04 3.22 3.19 3hs0B1 ARG 931 HD3 0.00 -0.07 0.00 -0.04 3.22 3.12 3hs0B1 VAL 932 H 0.01 0.04 0.15 -0.55 8.24 7.88 3hs0B1 VAL 932 HA 0.01 0.10 0.66 -0.75 4.13 4.14 3hs0B1 VAL 932 HB 0.01 -0.06 0.08 -0.04 2.12 2.10 3hs0B1 VAL 932 HG13 0.01 0.04 -0.01 -0.04 0.97 0.97 3hs0B1 VAL 932 HG23 0.01 0.05 0.08 -0.04 0.95 1.04 3hs0B1 PRO 933 HA 0.00 0.06 0.48 -0.51 4.44 4.48 3hs0B1 PRO 933 HB2 0.00 0.00 0.01 -0.04 2.28 2.25 3hs0B1 PRO 933 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 3hs0B1 PRO 933 HG2 0.00 0.00 0.09 -0.04 2.03 2.09 3hs0B1 PRO 933 HG3 0.00 0.10 0.09 -0.04 2.03 2.19 3hs0B1 PRO 933 HD2 0.00 0.06 0.22 -0.04 3.68 3.92 3hs0B1 PRO 933 HD3 0.00 0.18 0.31 -0.04 3.65 4.10 3hs0B1 ASP 934 H 0.00 0.15 0.13 -0.55 8.40 8.13 3hs0B1 ASP 934 HA 0.00 -0.01 0.31 -0.75 4.63 4.17 3hs0B1 ASP 934 HB2 0.01 0.33 0.10 -0.04 2.71 3.10 3hs0B1 ASP 934 HB3 0.00 -0.04 0.12 -0.04 2.70 2.74 3hs0B1 THR 935 H 0.01 0.23 -0.55 -0.55 8.28 7.42 3hs0B1 THR 935 HA 0.01 0.05 0.57 -0.75 4.39 4.26 3hs0B1 THR 935 HB 0.01 -0.00 -0.00 -0.04 4.32 4.28 3hs0B1 THR 935 HG23 0.01 0.03 -0.15 -0.04 1.22 1.07 3hs0B1 GLU 936 H 0.01 0.07 0.17 -0.55 8.60 8.30 3hs0B1 GLU 936 HA 0.00 0.01 0.32 -0.75 4.29 3.87 3hs0B1 GLU 936 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 3hs0B1 GLU 936 HB3 0.00 0.05 -0.03 -0.04 1.99 1.97 3hs0B1 GLU 936 HG2 0.00 0.00 0.07 -0.04 2.34 2.37 3hs0B1 GLU 936 HG3 0.00 0.03 0.08 -0.04 2.34 2.41 3hs0B1 ILE 937 H 0.00 0.14 0.21 -0.55 8.25 8.05 3hs0B1 ILE 937 HA 0.01 0.20 0.91 -0.75 4.18 4.54 3hs0B1 ILE 937 HB 0.00 -0.04 0.07 -0.04 1.89 1.88 3hs0B1 ILE 937 HG12 0.00 0.05 -0.05 -0.04 1.49 1.45 3hs0B1 ILE 937 HG13 0.00 0.12 -0.18 -0.04 1.21 1.11 3hs0B1 ILE 937 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.74 3hs0B1 ILE 937 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.80 3hs0B1 GLU 938 H 0.01 0.26 0.12 -0.55 8.60 8.44 3hs0B1 GLU 938 HA 0.00 0.15 0.89 -0.75 4.29 4.58 3hs0B1 GLU 938 HB2 0.01 0.02 -0.18 -0.04 2.09 1.89 3hs0B1 GLU 938 HB3 0.01 -0.00 0.06 -0.04 1.99 2.01 3hs0B1 GLU 938 HG2 0.01 -0.02 -0.10 -0.04 2.34 2.19 3hs0B1 GLU 938 HG3 0.00 0.05 -0.18 -0.04 2.34 2.17 3hs0B1 THR 939 H 0.00 0.21 0.12 -0.55 8.28 8.06 3hs0B1 THR 939 HA 0.00 0.20 1.00 -0.75 4.39 4.84 3hs0B1 THR 939 HB 0.00 -0.01 0.09 -0.04 4.32 4.35 3hs0B1 THR 939 HG23 0.00 -0.00 -0.19 -0.04 1.22 0.99 3hs0B1 LYS 940 H 0.00 0.24 0.14 -0.55 8.42 8.24 3hs0B1 LYS 940 HA 0.00 0.17 0.91 -0.75 4.32 4.64 3hs0B1 LYS 940 HB2 0.00 0.00 0.09 -0.04 1.87 1.92 3hs0B1 LYS 940 HB3 0.00 0.01 -0.09 -0.04 1.79 1.67 3hs0B1 LYS 940 HG2 0.00 0.04 -0.02 -0.04 1.46 1.43 3hs0B1 LYS 940 HG3 0.00 -0.03 -0.28 -0.04 1.46 1.11 3hs0B1 LYS 940 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 3hs0B1 LYS 940 HD3 0.00 0.00 -0.05 -0.04 1.68 1.59 3hs0B1 LYS 940 HE2 0.00 0.01 -0.10 -0.04 2.99 2.86 3hs0B1 LYS 940 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 3hs0B1 ILE 941 H 0.00 0.22 0.08 -0.55 8.25 8.00 3hs0B1 ILE 941 HA 0.00 0.18 0.94 -0.75 4.18 4.55 3hs0B1 ILE 941 HB 0.00 -0.01 0.14 -0.04 1.89 1.99 3hs0B1 ILE 941 HG12 0.00 0.07 -0.12 -0.04 1.49 1.39 3hs0B1 ILE 941 HG13 0.00 -0.06 -0.24 -0.04 1.21 0.87 3hs0B1 ILE 941 HG23 0.00 0.00 -0.12 -0.04 0.93 0.78 3hs0B1 ILE 941 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 3hs0B1 ILE 942 H 0.00 0.25 0.08 -0.55 8.25 8.03 3hs0B1 ILE 942 HA 0.00 0.18 0.99 -0.75 4.18 4.60 3hs0B1 ILE 942 HB 0.00 0.00 0.08 -0.04 1.89 1.93 3hs0B1 ILE 942 HG12 0.00 0.03 -0.09 -0.04 1.49 1.39 3hs0B1 ILE 942 HG13 0.00 0.02 -0.36 -0.04 1.21 0.83 3hs0B1 ILE 942 HG23 0.00 0.00 -0.18 -0.04 0.93 0.71 3hs0B1 ILE 942 HD13 0.00 0.01 -0.15 -0.04 0.88 0.70 3hs0B1 ILE 943 H 0.00 0.20 0.13 -0.55 8.25 8.04 3hs0B1 ILE 943 HA 0.00 0.18 0.95 -0.75 4.18 4.55 3hs0B1 ILE 943 HB 0.00 -0.00 0.13 -0.04 1.89 1.97 3hs0B1 ILE 943 HG12 0.00 -0.05 -0.21 -0.04 1.49 1.19 3hs0B1 ILE 943 HG13 0.00 0.01 -0.03 -0.04 1.21 1.16 3hs0B1 ILE 943 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 3hs0B1 ILE 943 HD13 0.00 0.02 -0.07 -0.04 0.88 0.79 3hs0B1 GLN 944 H 0.00 0.23 0.09 -0.55 8.47 8.24 3hs0B1 GLN 944 HA 0.00 0.15 1.01 -0.75 4.36 4.77 3hs0B1 GLN 944 HB2 0.00 -0.03 0.10 -0.04 2.15 2.18 3hs0B1 GLN 944 HB3 -0.00 0.13 0.00 -0.04 2.02 2.11 3hs0B1 GLN 944 HG2 -0.00 0.08 -0.12 -0.04 2.40 2.32 3hs0B1 GLN 944 HG3 -0.00 -0.03 -0.22 -0.04 2.39 2.09 3hs0B1 GLN 944 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 3hs0B1 GLN 944 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.57 3hs0B1 GLY 945 H 0.00 0.11 0.06 -0.55 8.43 8.06 3hs0B1 GLY 945 HA2 0.00 0.02 0.45 -0.51 4.01 3.97 3hs0B1 GLY 945 HA3 0.00 0.03 0.31 -0.51 4.01 3.83 3hs0B1 ASP 946 H 0.00 0.08 0.19 -0.55 8.40 8.12 3hs0B1 ASP 946 HA -0.00 0.24 0.79 -0.75 4.63 4.90 3hs0B1 ASP 946 HB2 0.00 -0.06 0.16 -0.04 2.71 2.77 3hs0B1 ASP 946 HB3 -0.00 0.06 -0.01 -0.04 2.70 2.71 3hs0B1 PRO 947 HA -0.00 0.08 0.12 -0.51 4.44 4.14 3hs0B1 PRO 947 HB2 -0.00 0.02 0.05 -0.04 2.28 2.31 3hs0B1 PRO 947 HB3 -0.00 0.03 0.06 -0.04 2.02 2.08 3hs0B1 PRO 947 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 3hs0B1 PRO 947 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 3hs0B1 PRO 947 HD2 -0.00 0.08 0.16 -0.04 3.68 3.87 3hs0B1 PRO 947 HD3 -0.00 0.25 0.23 -0.04 3.65 4.08