============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 3 0.840 16.683 5.427 17.956 -99.200 -91.000 HIS 9 0.900 21.820 20.645 33.066 -99.200 -91.000 HIS 10 0.900 18.438 20.596 35.894 -99.200 -91.000 HIS 12 0.900 19.765 23.640 25.467 -99.200 -91.000 TYR 15 0.840 14.299 19.900 31.350 -99.200 -91.000 HIS 21 0.900 3.575 22.155 24.091 -99.200 -91.000 PHE 22 1.000 4.786 16.475 31.013 -99.200 -91.000 PHE 29 1.000 1.105 13.984 36.466 -99.200 -91.000 PHE 46 1.000 7.590 17.307 10.199 -99.200 -91.000 TRP 48 1.040 8.912 15.710 -0.726 -99.200 -91.000 TRP6 48 1.020 10.253 16.684 -2.402 -99.200 -91.000 PHE 61 1.000 2.493 17.725 25.016 -99.200 -91.000 TYR 62 0.840 0.911 8.196 20.250 -99.200 -91.000 TYR 68 0.840 4.673 -0.582 21.936 -99.200 -91.000 PHE 77 1.000 4.736 8.906 17.462 -99.200 -91.000 PHE 80 1.000 -3.188 -1.060 10.508 -99.200 -91.000 HIS 82 0.900 4.219 2.126 17.326 -99.200 -91.000 HIS 85 0.900 -8.531 8.388 21.550 -99.200 -91.000 TYR 89 0.840 -12.551 12.229 18.051 -99.200 -91.000 TYR 94 0.840 -7.567 8.615 17.567 -99.200 -91.000 PHE 95 1.000 0.799 12.221 16.684 -99.200 -91.000 TYR 101 0.840 -7.615 13.353 24.723 -99.200 -91.000 HIS 103 0.900 -0.955 11.114 33.156 -99.200 -91.000 TYR 108 0.840 0.948 0.564 27.132 -99.200 -91.000 PHE 116 1.000 8.138 8.614 21.654 -99.200 -91.000 PHE 125 1.000 -7.997 22.104 12.202 -99.200 -91.000 TYR 132 0.840 -14.290 10.450 7.765 -99.200 -91.000 PHE 139 1.000 -11.523 19.073 4.951 -99.200 -91.000 PHE 152 1.000 -4.887 19.128 16.086 -99.200 -91.000 PHE 155 1.000 -6.896 9.408 9.331 -99.200 -91.000 TYR 161 0.840 12.151 14.482 13.396 -99.200 -91.000 TYR 164 0.840 11.812 18.314 21.982 -99.200 -91.000 TYR 168 0.840 4.520 11.648 32.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x5yA1 LYS 726 HA -0.02 -0.13 0.26 -0.75 4.32 3.68 2x5yA1 LYS 726 HB2 -0.09 0.00 0.08 -0.04 1.87 1.82 2x5yA1 LYS 726 HB3 -0.11 0.02 0.10 -0.04 1.79 1.76 2x5yA1 LYS 726 HG2 -0.41 0.14 -0.04 -0.04 1.46 1.11 2x5yA1 LYS 726 HG3 -0.33 -0.11 0.05 -0.04 1.46 1.04 2x5yA1 LYS 726 HD2 -0.18 -0.02 0.03 -0.04 1.69 1.48 2x5yA1 LYS 726 HD3 -0.20 0.02 0.04 -0.04 1.68 1.50 2x5yA1 LYS 726 HE2 -0.62 0.16 0.05 -0.04 2.99 2.54 2x5yA1 LYS 726 HE3 -1.06 -0.08 -0.03 -0.04 2.99 1.77 2x5yA1 LYS 727 H 0.07 0.07 0.14 -0.55 8.42 8.15 2x5yA1 LYS 727 HA 0.04 0.14 0.53 -0.75 4.32 4.28 2x5yA1 LYS 727 HB2 0.17 -0.03 0.17 -0.04 1.87 2.13 2x5yA1 LYS 727 HB3 0.09 -0.09 0.22 -0.04 1.79 1.97 2x5yA1 LYS 727 HG2 0.05 0.01 0.02 -0.04 1.46 1.49 2x5yA1 LYS 727 HG3 0.06 -0.01 0.03 -0.04 1.46 1.49 2x5yA1 LYS 727 HD2 0.05 0.01 -0.00 -0.04 1.69 1.70 2x5yA1 LYS 727 HD3 0.07 -0.06 -0.00 -0.04 1.68 1.65 2x5yA1 LYS 727 HE2 0.06 0.04 0.12 -0.04 2.99 3.17 2x5yA1 LYS 727 HE3 0.04 -0.07 0.04 -0.04 2.99 2.97 2x5yA1 TYR 728 H -0.19 0.18 -0.13 -0.55 8.29 7.60 2x5yA1 TYR 728 HA 0.02 0.26 1.16 -0.75 4.56 5.25 2x5yA1 TYR 728 HB2 -0.01 0.01 -0.01 -0.04 3.06 3.01 2x5yA1 TYR 728 HB3 -0.00 0.13 -0.22 -0.04 2.98 2.84 2x5yA1 TYR 728 HD2 -0.01 -0.06 -0.33 -0.04 7.15 6.72 2x5yA1 TYR 728 HE2 -0.00 -0.01 -0.11 -0.04 6.85 6.69 2x5yA1 LYS 729 H 0.14 0.56 0.40 -0.55 8.42 8.96 2x5yA1 LYS 729 HA -0.10 0.14 0.70 -0.75 4.32 4.30 2x5yA1 LYS 729 HB2 -0.02 0.07 -0.02 -0.04 1.87 1.86 2x5yA1 LYS 729 HB3 0.03 -0.07 0.10 -0.04 1.79 1.81 2x5yA1 LYS 729 HG2 0.02 -0.01 -0.26 -0.04 1.46 1.16 2x5yA1 LYS 729 HG3 -0.02 0.03 0.08 -0.04 1.46 1.51 2x5yA1 LYS 729 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 2x5yA1 LYS 729 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 2x5yA1 LYS 729 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.90 2x5yA1 LYS 729 HE3 0.02 -0.04 -0.10 -0.04 2.99 2.82 2x5yA1 LEU 730 H 0.05 0.21 0.15 -0.55 8.37 8.23 2x5yA1 LEU 730 HA 0.08 0.00 0.96 -0.75 4.35 4.64 2x5yA1 LEU 730 HB2 0.10 0.00 0.06 -0.04 1.64 1.76 2x5yA1 LEU 730 HB3 0.06 0.00 -0.16 -0.04 1.64 1.50 2x5yA1 LEU 730 HG 0.24 0.00 -0.25 -0.04 1.64 1.59 2x5yA1 LEU 730 HD13 0.11 -0.01 -0.14 -0.04 0.93 0.86 2x5yA1 LEU 730 HD23 -0.01 0.02 -0.28 -0.04 0.89 0.58 2x5yA1 SER 731 H 0.04 0.57 0.25 -0.55 8.46 8.78 2x5yA1 SER 731 HA 0.03 0.16 0.94 -0.75 4.49 4.87 2x5yA1 SER 731 HB2 0.03 -0.03 0.09 -0.04 3.95 3.99 2x5yA1 SER 731 HB3 0.02 0.10 -0.01 -0.04 3.93 4.00 2x5yA1 GLU 732 H 0.03 0.16 0.14 -0.55 8.60 8.39 2x5yA1 GLU 732 HA 0.05 0.13 0.67 -0.75 4.29 4.39 2x5yA1 GLU 732 HB2 0.04 -0.01 0.10 -0.04 2.09 2.18 2x5yA1 GLU 732 HB3 0.04 -0.01 0.12 -0.04 1.99 2.10 2x5yA1 GLU 732 HG2 0.06 -0.03 -0.26 -0.04 2.34 2.06 2x5yA1 GLU 732 HG3 0.06 0.05 0.07 -0.04 2.34 2.48 2x5yA1 ILE 733 H 0.09 0.70 0.44 -0.55 8.25 8.93 2x5yA1 ILE 733 HA 0.01 0.12 0.91 -0.75 4.18 4.46 2x5yA1 ILE 733 HB 0.17 -0.00 0.09 -0.04 1.89 2.11 2x5yA1 ILE 733 HG12 0.01 0.04 -0.08 -0.04 1.49 1.42 2x5yA1 ILE 733 HG13 0.08 0.04 -0.06 -0.04 1.21 1.23 2x5yA1 ILE 733 HG23 -0.06 0.02 -0.03 -0.04 0.93 0.82 2x5yA1 ILE 733 HD13 0.10 -0.02 -0.17 -0.04 0.88 0.75 2x5yA1 HIS 734 H 0.13 0.14 0.14 -0.55 8.41 8.28 2x5yA1 HIS 734 HA -0.02 0.12 0.47 -0.75 4.63 4.45 2x5yA1 HIS 734 HB2 -0.01 0.10 0.13 -0.04 3.26 3.44 2x5yA1 HIS 734 HB3 -0.02 -0.07 0.10 -0.04 3.20 3.18 2x5yA1 HIS 734 HD2 -0.00 0.06 0.04 -0.04 6.97 7.02 2x5yA1 HIS 734 HE1 -0.45 0.09 -0.01 -0.04 7.75 7.33 2x5yA1 HIS 735 H -0.80 0.19 0.20 -0.55 8.41 7.46 2x5yA1 HIS 735 HA -2.20 0.08 0.18 -0.75 4.63 1.94 2x5yA1 HIS 735 HB2 -0.78 0.04 0.11 -0.04 3.26 2.60 2x5yA1 HIS 735 HB3 -0.73 0.05 0.13 -0.04 3.20 2.60 2x5yA1 HIS 735 HD2 -0.15 0.02 -0.11 -0.04 6.97 6.68 2x5yA1 HIS 735 HE1 -0.11 0.02 0.01 -0.04 7.75 7.63 2x5yA1 LEU 736 H -0.10 -0.02 -0.42 -0.55 8.37 7.29 2x5yA1 LEU 736 HA -0.09 0.25 0.82 -0.75 4.35 4.57 2x5yA1 LEU 736 HB2 0.01 -0.03 -0.01 -0.04 1.64 1.57 2x5yA1 LEU 736 HB3 -0.05 0.04 0.12 -0.04 1.64 1.70 2x5yA1 LEU 736 HG -0.71 -0.11 -0.11 -0.04 1.64 0.67 2x5yA1 LEU 736 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.85 2x5yA1 LEU 736 HD23 -0.05 0.05 -0.10 -0.04 0.89 0.75 2x5yA1 HIS 737 H 0.13 0.45 -0.14 -0.55 8.41 8.29 2x5yA1 HIS 737 HA 0.03 0.18 0.57 -0.75 4.63 4.65 2x5yA1 HIS 737 HB2 0.07 -0.02 0.15 -0.04 3.26 3.41 2x5yA1 HIS 737 HB3 0.10 -0.04 0.12 -0.04 3.20 3.33 2x5yA1 HIS 737 HD2 0.03 0.04 0.06 -0.04 6.97 7.05 2x5yA1 HIS 737 HE1 0.06 0.06 0.02 -0.04 7.75 7.84 2x5yA1 PRO 738 HA 0.06 0.10 0.30 -0.51 4.44 4.39 2x5yA1 PRO 738 HB2 0.01 0.03 -0.03 -0.04 2.28 2.26 2x5yA1 PRO 738 HB3 -0.02 0.09 0.11 -0.04 2.02 2.16 2x5yA1 PRO 738 HG2 -0.24 0.01 0.10 -0.04 2.03 1.85 2x5yA1 PRO 738 HG3 -0.15 0.11 0.10 -0.04 2.03 2.05 2x5yA1 PRO 738 HD2 -1.06 0.06 0.25 -0.04 3.68 2.89 2x5yA1 PRO 738 HD3 -0.23 0.26 0.25 -0.04 3.65 3.89 2x5yA1 GLU 739 H 0.73 0.12 -0.25 -0.55 8.60 8.65 2x5yA1 GLU 739 HA 0.13 0.10 0.52 -0.75 4.29 4.29 2x5yA1 GLU 739 HB2 0.28 0.04 0.06 -0.04 2.09 2.43 2x5yA1 GLU 739 HB3 0.12 -0.01 0.01 -0.04 1.99 2.07 2x5yA1 GLU 739 HG2 0.07 -0.01 -0.16 -0.04 2.34 2.19 2x5yA1 GLU 739 HG3 0.15 0.00 0.03 -0.04 2.34 2.47 2x5yA1 TYR 740 H 0.31 0.16 -0.21 -0.55 8.29 8.00 2x5yA1 TYR 740 HA -0.06 -0.00 0.47 -0.75 4.56 4.21 2x5yA1 TYR 740 HB2 0.02 -0.04 -0.08 -0.04 3.06 2.92 2x5yA1 TYR 740 HB3 0.07 0.21 0.00 -0.04 2.98 3.22 2x5yA1 TYR 740 HD2 0.01 0.09 -0.32 -0.04 7.15 6.89 2x5yA1 TYR 740 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.73 2x5yA1 VAL 741 H 0.24 0.46 -0.25 -0.55 8.24 8.14 2x5yA1 VAL 741 HA 0.23 0.06 0.31 -0.75 4.13 3.97 2x5yA1 VAL 741 HB 0.10 0.07 0.07 -0.04 2.12 2.32 2x5yA1 VAL 741 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.89 2x5yA1 VAL 741 HG23 0.13 0.05 -0.10 -0.04 0.95 0.99 2x5yA1 ARG 742 H 0.07 0.48 -0.21 -0.55 8.46 8.24 2x5yA1 ARG 742 HA 0.04 0.00 0.40 -0.75 4.34 4.03 2x5yA1 ARG 742 HB2 0.01 0.00 0.07 -0.04 1.90 1.94 2x5yA1 ARG 742 HB3 0.02 -0.03 -0.02 -0.04 1.80 1.73 2x5yA1 ARG 742 HG2 0.04 0.00 0.02 -0.04 1.67 1.69 2x5yA1 ARG 742 HG3 0.06 0.24 0.08 -0.04 1.67 2.00 2x5yA1 ARG 742 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.17 2x5yA1 ARG 742 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 2x5yA1 VAL 743 H -0.10 0.54 -0.13 -0.55 8.24 7.99 2x5yA1 VAL 743 HA -0.02 0.03 0.48 -0.75 4.13 3.86 2x5yA1 VAL 743 HB -0.39 0.09 0.12 -0.04 2.12 1.91 2x5yA1 VAL 743 HG13 -0.29 -0.02 -0.14 -0.04 0.97 0.48 2x5yA1 VAL 743 HG23 -0.83 0.04 0.00 -0.04 0.95 0.12 2x5yA1 SER 744 H -0.18 0.76 -0.10 -0.55 8.46 8.39 2x5yA1 SER 744 HA -0.10 -0.04 0.43 -0.75 4.49 4.04 2x5yA1 SER 744 HB2 -0.35 -0.02 0.06 -0.04 3.95 3.61 2x5yA1 SER 744 HB3 0.02 0.13 0.12 -0.04 3.93 4.16 2x5yA1 GLU 745 H 0.06 0.58 -0.16 -0.55 8.60 8.54 2x5yA1 GLU 745 HA 0.09 0.02 0.36 -0.75 4.29 4.00 2x5yA1 GLU 745 HB2 0.07 0.06 0.16 -0.04 2.09 2.34 2x5yA1 GLU 745 HB3 0.07 -0.02 -0.01 -0.04 1.99 1.99 2x5yA1 GLU 745 HG2 0.06 -0.03 0.02 -0.04 2.34 2.35 2x5yA1 GLU 745 HG3 0.07 0.18 0.08 -0.04 2.34 2.63 2x5yA1 HIS 746 H 0.20 0.47 -0.23 -0.55 8.41 8.30 2x5yA1 HIS 746 HA 0.12 0.04 0.47 -0.75 4.63 4.51 2x5yA1 HIS 746 HB2 0.08 0.06 0.14 -0.04 3.26 3.51 2x5yA1 HIS 746 HB3 0.18 0.06 0.15 -0.04 3.20 3.55 2x5yA1 HIS 746 HD2 0.20 -0.04 0.13 -0.04 6.97 7.21 2x5yA1 HIS 746 HE1 -0.17 0.24 0.01 -0.04 7.75 7.79 2x5yA1 PHE 747 H 0.29 0.63 -0.05 -0.55 8.34 8.66 2x5yA1 PHE 747 HA -0.37 -0.07 0.54 -0.75 4.62 3.97 2x5yA1 PHE 747 HB2 -0.03 0.01 0.07 -0.04 3.15 3.17 2x5yA1 PHE 747 HB3 -0.09 0.13 0.16 -0.04 3.06 3.22 2x5yA1 PHE 747 HD2 -0.23 0.04 -0.12 -0.04 7.28 6.93 2x5yA1 PHE 747 HE2 -0.46 0.02 -0.19 -0.04 7.38 6.71 2x5yA1 PHE 747 HZ -1.67 0.01 -0.19 -0.04 7.32 5.43 2x5yA1 LYS 748 H 0.17 0.78 -0.05 -0.55 8.42 8.75 2x5yA1 LYS 748 HA -0.08 0.00 0.39 -0.75 4.32 3.87 2x5yA1 LYS 748 HB2 0.09 0.00 0.07 -0.04 1.87 1.99 2x5yA1 LYS 748 HB3 0.06 0.00 0.03 -0.04 1.79 1.84 2x5yA1 LYS 748 HG2 0.19 0.00 0.02 -0.04 1.46 1.62 2x5yA1 LYS 748 HG3 0.24 0.00 0.05 -0.04 1.46 1.70 2x5yA1 LYS 748 HD2 0.10 -0.04 -0.03 -0.04 1.69 1.68 2x5yA1 LYS 748 HD3 0.09 0.05 0.04 -0.04 1.68 1.82 2x5yA1 LYS 748 HE2 0.17 0.14 0.04 -0.04 2.99 3.29 2x5yA1 LYS 748 HE3 0.12 -0.11 0.01 -0.04 2.99 2.98 2x5yA1 ALA 749 H 0.04 0.39 -0.55 -0.55 8.40 7.73 2x5yA1 ALA 749 HA 0.02 0.05 0.44 -0.75 4.34 4.10 2x5yA1 ALA 749 HB3 0.08 0.04 0.12 -0.04 1.41 1.60 2x5yA1 SER 750 H -0.19 0.27 -0.18 -0.55 8.46 7.82 2x5yA1 SER 750 HA -0.08 0.30 0.99 -0.75 4.49 4.96 2x5yA1 SER 750 HB2 -0.12 -0.02 0.13 -0.04 3.95 3.90 2x5yA1 SER 750 HB3 -0.09 0.07 0.02 -0.04 3.93 3.89 2x5yA1 MET 751 H -0.33 0.31 0.05 -0.55 8.47 7.95 2x5yA1 MET 751 HA -0.21 0.06 0.61 -0.75 4.52 4.23 2x5yA1 MET 751 HB2 -0.92 0.03 -0.04 -0.04 2.15 1.19 2x5yA1 MET 751 HB3 -0.64 -0.01 -0.08 -0.04 2.03 1.25 2x5yA1 MET 751 HG2 -1.03 -0.07 -0.08 -0.04 2.63 1.40 2x5yA1 MET 751 HG3 -2.58 -0.01 -0.12 -0.04 2.56 -0.20 2x5yA1 MET 751 HE3 -1.67 0.01 -0.17 -0.04 2.10 0.24 2x5yA1 LYS 752 H 0.00 0.27 -0.02 -0.55 8.42 8.13 2x5yA1 LYS 752 HA 0.01 0.15 0.26 -0.75 4.32 3.98 2x5yA1 LYS 752 HB2 -0.01 -0.06 0.07 -0.04 1.87 1.83 2x5yA1 LYS 752 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.73 2x5yA1 LYS 752 HG2 -0.02 0.06 -0.10 -0.04 1.46 1.35 2x5yA1 LYS 752 HG3 -0.01 -0.00 -0.02 -0.04 1.46 1.38 2x5yA1 LYS 752 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.57 2x5yA1 LYS 752 HD3 -0.02 0.03 -0.33 -0.04 1.68 1.33 2x5yA1 LYS 752 HE2 -0.02 0.08 -0.11 -0.04 2.99 2.90 2x5yA1 LYS 752 HE3 -0.00 -0.08 -0.02 -0.04 2.99 2.85 2x5yA1 ASN 753 H -0.02 0.04 -0.07 -0.55 8.53 7.94 2x5yA1 ASN 753 HA -0.17 0.33 0.75 -0.75 4.76 4.92 2x5yA1 ASN 753 HB2 -0.51 -0.02 0.13 -0.04 2.88 2.45 2x5yA1 ASN 753 HB3 -0.33 -0.04 0.20 -0.04 2.79 2.58 2x5yA1 ASN 753 HD21 -0.04 0.04 0.00 -0.04 7.03 6.99 2x5yA1 ASN 753 HD22 -0.07 -0.01 0.03 -0.04 7.74 7.65 2x5yA1 PHE 754 H 0.06 0.54 -0.41 -0.55 8.34 7.98 2x5yA1 PHE 754 HA 0.08 0.08 0.89 -0.75 4.62 4.91 2x5yA1 PHE 754 HB2 0.03 0.05 -0.21 -0.04 3.15 2.99 2x5yA1 PHE 754 HB3 0.26 0.04 -0.15 -0.04 3.06 3.17 2x5yA1 PHE 754 HD2 0.03 -0.02 -0.50 -0.04 7.28 6.75 2x5yA1 PHE 754 HE2 -0.04 -0.02 -0.11 -0.04 7.38 7.17 2x5yA1 PHE 754 HZ -0.06 0.03 -0.08 -0.04 7.32 7.16 2x5yA1 LYS 755 H 0.24 0.68 0.19 -0.55 8.42 8.98 2x5yA1 LYS 755 HA 0.14 0.17 0.86 -0.75 4.32 4.74 2x5yA1 LYS 755 HB2 0.06 0.03 0.03 -0.04 1.87 1.95 2x5yA1 LYS 755 HB3 0.06 0.04 -0.07 -0.04 1.79 1.78 2x5yA1 LYS 755 HG2 0.09 0.10 -0.15 -0.04 1.46 1.47 2x5yA1 LYS 755 HG3 0.08 -0.08 -0.25 -0.04 1.46 1.17 2x5yA1 LYS 755 HD2 0.02 0.01 -0.07 -0.04 1.69 1.60 2x5yA1 LYS 755 HD3 0.03 0.02 -0.06 -0.04 1.68 1.62 2x5yA1 LYS 755 HE2 0.03 -0.05 -0.09 -0.04 2.99 2.83 2x5yA1 LYS 755 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 2x5yA1 ILE 756 H 0.09 0.19 0.12 -0.55 8.25 8.10 2x5yA1 ILE 756 HA 0.02 0.13 0.82 -0.75 4.18 4.40 2x5yA1 ILE 756 HB 0.03 0.00 0.11 -0.04 1.89 2.00 2x5yA1 ILE 756 HG12 -0.56 0.02 -0.10 -0.04 1.49 0.81 2x5yA1 ILE 756 HG13 -0.05 -0.00 -0.14 -0.04 1.21 0.98 2x5yA1 ILE 756 HG23 -0.15 0.01 -0.18 -0.04 0.93 0.57 2x5yA1 ILE 756 HD13 -0.32 -0.01 -0.03 -0.04 0.88 0.48 2x5yA1 GLU 757 H 0.04 0.60 0.34 -0.55 8.60 9.04 2x5yA1 GLU 757 HA 0.02 0.14 0.70 -0.75 4.29 4.40 2x5yA1 GLU 757 HB2 0.01 -0.05 -0.10 -0.04 2.09 1.91 2x5yA1 GLU 757 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.91 2x5yA1 GLU 757 HG2 0.05 -0.03 -0.18 -0.04 2.34 2.14 2x5yA1 GLU 757 HG3 0.01 0.01 -0.18 -0.04 2.34 2.14 2x5yA1 LYS 758 H 0.00 0.40 0.25 -0.55 8.42 8.52 2x5yA1 LYS 758 HA 0.10 0.11 0.56 -0.75 4.32 4.33 2x5yA1 LYS 758 HB2 0.02 0.10 -0.32 -0.04 1.87 1.62 2x5yA1 LYS 758 HB3 0.00 -0.09 -0.08 -0.04 1.79 1.57 2x5yA1 LYS 758 HG2 0.03 -0.01 -0.16 -0.04 1.46 1.28 2x5yA1 LYS 758 HG3 0.04 0.06 0.07 -0.04 1.46 1.59 2x5yA1 LYS 758 HD2 0.01 -0.05 -0.13 -0.04 1.69 1.48 2x5yA1 LYS 758 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 2x5yA1 LYS 758 HE2 0.01 0.00 -0.11 -0.04 2.99 2.84 2x5yA1 LYS 758 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.88 2x5yA1 ILE 759 H 0.14 0.29 0.20 -0.55 8.25 8.33 2x5yA1 ILE 759 HA -0.07 0.29 0.93 -0.75 4.18 4.58 2x5yA1 ILE 759 HB -0.03 -0.01 0.13 -0.04 1.89 1.93 2x5yA1 ILE 759 HG12 -0.32 0.06 -0.02 -0.04 1.49 1.17 2x5yA1 ILE 759 HG13 -0.36 -0.07 -0.31 -0.04 1.21 0.43 2x5yA1 ILE 759 HG23 -0.16 -0.01 -0.14 -0.04 0.93 0.59 2x5yA1 ILE 759 HD13 -0.92 -0.00 -0.06 -0.04 0.88 -0.14 2x5yA1 LYS 760 H -0.00 0.67 0.31 -0.55 8.42 8.84 2x5yA1 LYS 760 HA 0.05 0.25 0.94 -0.75 4.32 4.80 2x5yA1 LYS 760 HB2 -0.02 -0.03 0.01 -0.04 1.87 1.79 2x5yA1 LYS 760 HB3 0.02 -0.05 -0.16 -0.04 1.79 1.56 2x5yA1 LYS 760 HG2 0.03 -0.01 -0.22 -0.04 1.46 1.22 2x5yA1 LYS 760 HG3 0.00 -0.02 -0.30 -0.04 1.46 1.10 2x5yA1 LYS 760 HD2 -0.01 0.01 -0.14 -0.04 1.69 1.50 2x5yA1 LYS 760 HD3 0.02 -0.04 -0.19 -0.04 1.68 1.43 2x5yA1 LYS 760 HE2 0.01 0.02 -0.12 -0.04 2.99 2.85 2x5yA1 LYS 760 HE3 0.01 0.03 -0.10 -0.04 2.99 2.89 2x5yA1 LYS 761 H 0.07 0.71 0.30 -0.55 8.42 8.95 2x5yA1 LYS 761 HA 0.07 0.26 1.01 -0.75 4.32 4.91 2x5yA1 LYS 761 HB2 0.16 -0.05 0.06 -0.04 1.87 1.99 2x5yA1 LYS 761 HB3 0.05 -0.04 0.09 -0.04 1.79 1.86 2x5yA1 LYS 761 HG2 -0.02 0.08 -0.12 -0.04 1.46 1.36 2x5yA1 LYS 761 HG3 -0.15 0.11 0.13 -0.04 1.46 1.51 2x5yA1 LYS 761 HD2 0.16 -0.07 -0.03 -0.04 1.69 1.72 2x5yA1 LYS 761 HD3 0.05 -0.03 -0.05 -0.04 1.68 1.62 2x5yA1 LYS 761 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2x5yA1 LYS 761 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 2x5yA1 ILE 762 H -0.14 0.75 0.28 -0.55 8.25 8.59 2x5yA1 ILE 762 HA 0.02 0.16 0.84 -0.75 4.18 4.44 2x5yA1 ILE 762 HB -0.23 0.15 -0.03 -0.04 1.89 1.73 2x5yA1 ILE 762 HG12 -0.06 -0.03 -0.27 -0.04 1.49 1.09 2x5yA1 ILE 762 HG13 -0.08 -0.05 -0.41 -0.04 1.21 0.63 2x5yA1 ILE 762 HG23 -0.13 -0.04 -0.22 -0.04 0.93 0.51 2x5yA1 ILE 762 HD13 -0.02 -0.03 -0.45 -0.04 0.88 0.34 2x5yA1 GLU 763 H 0.09 0.65 0.37 -0.55 8.60 9.16 2x5yA1 GLU 763 HA 0.17 0.00 0.83 -0.75 4.29 4.53 2x5yA1 GLU 763 HB2 0.06 0.00 -0.03 -0.04 2.09 2.08 2x5yA1 GLU 763 HB3 0.07 0.00 0.17 -0.04 1.99 2.18 2x5yA1 GLU 763 HG2 0.08 -0.07 -0.21 -0.04 2.34 2.09 2x5yA1 GLU 763 HG3 0.07 0.02 -0.01 -0.04 2.34 2.37 2x5yA1 ASN 764 H 0.30 0.29 0.03 -0.55 8.53 8.60 2x5yA1 ASN 764 HA 0.13 0.33 0.93 -0.75 4.76 5.40 2x5yA1 ASN 764 HB2 0.11 0.13 -0.01 -0.04 2.88 3.08 2x5yA1 ASN 764 HB3 0.15 -0.04 0.17 -0.04 2.79 3.03 2x5yA1 ASN 764 HD21 0.08 0.17 0.13 -0.04 7.03 7.36 2x5yA1 ASN 764 HD22 0.06 0.53 0.20 -0.04 7.74 8.49 2x5yA1 SER 765 H 0.08 0.33 0.17 -0.55 8.46 8.50 2x5yA1 SER 765 HA 0.04 0.07 0.36 -0.75 4.49 4.20 2x5yA1 SER 765 HB2 0.02 0.05 0.07 -0.04 3.95 4.05 2x5yA1 SER 765 HB3 0.03 0.05 0.11 -0.04 3.93 4.08 2x5yA1 GLU 766 H 0.06 0.19 -0.03 -0.55 8.60 8.27 2x5yA1 GLU 766 HA 0.03 0.11 0.53 -0.75 4.29 4.21 2x5yA1 GLU 766 HB2 0.06 0.00 0.15 -0.04 2.09 2.25 2x5yA1 GLU 766 HB3 0.04 0.00 0.06 -0.04 1.99 2.05 2x5yA1 GLU 766 HG2 0.02 0.03 0.06 -0.04 2.34 2.40 2x5yA1 GLU 766 HG3 0.03 -0.06 0.09 -0.04 2.34 2.36 2x5yA1 LEU 767 H 0.12 0.17 -0.17 -0.55 8.37 7.94 2x5yA1 LEU 767 HA 0.13 0.09 0.45 -0.75 4.35 4.26 2x5yA1 LEU 767 HB2 0.27 0.06 0.11 -0.04 1.64 2.04 2x5yA1 LEU 767 HB3 0.23 0.07 0.06 -0.04 1.64 1.95 2x5yA1 LEU 767 HG 0.08 -0.03 -0.00 -0.04 1.64 1.64 2x5yA1 LEU 767 HD13 -0.04 -0.01 -0.16 -0.04 0.93 0.68 2x5yA1 LEU 767 HD23 0.07 0.01 -0.13 -0.04 0.89 0.80 2x5yA1 LEU 768 H 0.11 0.49 -0.08 -0.55 8.37 8.34 2x5yA1 LEU 768 HA -0.43 0.05 0.46 -0.75 4.35 3.67 2x5yA1 LEU 768 HB2 -0.44 -0.00 0.12 -0.04 1.64 1.28 2x5yA1 LEU 768 HB3 -0.10 0.04 0.15 -0.04 1.64 1.69 2x5yA1 LEU 768 HG -0.14 0.00 -0.13 -0.04 1.64 1.33 2x5yA1 LEU 768 HD13 -0.65 -0.00 0.04 -0.04 0.93 0.28 2x5yA1 LEU 768 HD23 -0.14 -0.00 -0.01 -0.04 0.89 0.70 2x5yA1 ASP 769 H 0.03 0.55 -0.13 -0.55 8.40 8.31 2x5yA1 ASP 769 HA 0.05 0.02 0.39 -0.75 4.63 4.34 2x5yA1 ASP 769 HB2 0.02 0.08 0.21 -0.04 2.71 2.98 2x5yA1 ASP 769 HB3 0.02 -0.02 0.05 -0.04 2.70 2.71 2x5yA1 LYS 770 H 0.08 0.42 -0.15 -0.55 8.42 8.22 2x5yA1 LYS 770 HA 0.10 0.03 0.49 -0.75 4.32 4.18 2x5yA1 LYS 770 HB2 0.13 0.13 0.19 -0.04 1.87 2.28 2x5yA1 LYS 770 HB3 0.12 -0.09 0.06 -0.04 1.79 1.83 2x5yA1 LYS 770 HG2 0.02 -0.03 0.07 -0.04 1.46 1.47 2x5yA1 LYS 770 HG3 0.04 0.11 0.12 -0.04 1.46 1.69 2x5yA1 LYS 770 HD2 0.07 0.01 -0.03 -0.04 1.69 1.70 2x5yA1 LYS 770 HD3 0.06 -0.06 0.01 -0.04 1.68 1.65 2x5yA1 LYS 770 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2x5yA1 LYS 770 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 2x5yA1 PHE 771 H 0.24 0.49 -0.16 -0.55 8.34 8.35 2x5yA1 PHE 771 HA 0.06 0.27 0.49 -0.75 4.62 4.68 2x5yA1 PHE 771 HB2 0.07 0.12 0.01 -0.04 3.15 3.32 2x5yA1 PHE 771 HB3 -0.08 0.05 0.16 -0.04 3.06 3.15 2x5yA1 PHE 771 HD2 -0.02 0.05 -0.37 -0.04 7.28 6.90 2x5yA1 PHE 771 HE2 -0.03 0.05 -0.31 -0.04 7.38 7.04 2x5yA1 PHE 771 HZ -0.03 -0.13 -0.34 -0.04 7.32 6.77 2x5yA1 THR 772 H 0.16 0.66 -0.05 -0.55 8.28 8.50 2x5yA1 THR 772 HA -0.02 -0.01 0.43 -0.75 4.39 4.04 2x5yA1 THR 772 HB 0.10 0.08 0.15 -0.04 4.32 4.61 2x5yA1 THR 772 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.16 2x5yA1 TRP 773 H 0.26 0.51 -0.16 -0.55 7.97 8.03 2x5yA1 TRP 773 HA -0.04 0.02 0.53 -0.75 4.62 4.37 2x5yA1 TRP 773 HB2 -0.01 0.02 0.15 -0.04 3.23 3.34 2x5yA1 TRP 773 HB3 -0.02 0.13 0.19 -0.04 3.23 3.49 2x5yA1 TRP 773 HD1 -0.02 0.01 -0.13 -0.04 7.22 7.04 2x5yA1 TRP 773 HE1 -0.01 -0.00 -0.04 -0.04 10.20 10.11 2x5yA1 TRP 773 HE3 -0.02 -0.00 0.03 -0.04 7.59 7.56 2x5yA1 TRP 773 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 2x5yA1 TRP 773 HZ3 -0.01 -0.00 0.00 -0.04 7.13 7.08 2x5yA1 TRP 773 HH2 -0.01 0.00 -0.00 -0.04 7.19 7.14 2x5yA1 LYS 774 H 0.12 0.54 -0.11 -0.55 8.42 8.42 2x5yA1 LYS 774 HA -0.04 -0.01 0.35 -0.75 4.32 3.86 2x5yA1 LYS 774 HB2 0.08 -0.01 0.10 -0.04 1.87 2.01 2x5yA1 LYS 774 HB3 -0.12 0.19 0.14 -0.04 1.79 1.97 2x5yA1 LYS 774 HG2 0.00 -0.10 -0.34 -0.04 1.46 0.98 2x5yA1 LYS 774 HG3 -0.09 -0.01 -0.22 -0.04 1.46 1.10 2x5yA1 LYS 774 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.63 2x5yA1 LYS 774 HD3 0.07 -0.02 -0.03 -0.04 1.68 1.66 2x5yA1 LYS 774 HE2 0.05 -0.10 -0.10 -0.04 2.99 2.80 2x5yA1 LYS 774 HE3 0.00 0.04 -0.08 -0.04 2.99 2.92 2x5yA1 LYS 775 H -0.28 0.61 -0.19 -0.55 8.42 8.01 2x5yA1 LYS 775 HA -0.25 -0.04 0.38 -0.75 4.32 3.65 2x5yA1 LYS 775 HB2 -0.58 -0.01 0.04 -0.04 1.87 1.28 2x5yA1 LYS 775 HB3 -0.24 0.12 0.16 -0.04 1.79 1.80 2x5yA1 LYS 775 HG2 -0.14 0.04 -0.07 -0.04 1.46 1.24 2x5yA1 LYS 775 HG3 -0.19 -0.05 -0.06 -0.04 1.46 1.12 2x5yA1 LYS 775 HD2 -0.09 0.03 0.02 -0.04 1.69 1.61 2x5yA1 LYS 775 HD3 -0.06 -0.00 0.05 -0.04 1.68 1.63 2x5yA1 LYS 775 HE2 0.01 -0.24 0.01 -0.04 2.99 2.72 2x5yA1 LYS 775 HE3 0.02 0.02 -0.07 -0.04 2.99 2.92 2x5yA1 SER 776 H -0.21 0.46 -0.18 -0.55 8.46 7.98 2x5yA1 SER 776 HA -0.17 0.01 0.49 -0.75 4.49 4.06 2x5yA1 SER 776 HB2 -0.18 -0.05 0.13 -0.04 3.95 3.82 2x5yA1 SER 776 HB3 -0.35 0.13 0.23 -0.04 3.93 3.90 2x5yA1 GLN 777 H -0.39 0.55 -0.06 -0.55 8.47 8.02 2x5yA1 GLN 777 HA -0.29 0.00 0.44 -0.75 4.36 3.76 2x5yA1 GLN 777 HB2 -0.21 0.06 0.13 -0.04 2.15 2.09 2x5yA1 GLN 777 HB3 -0.17 -0.05 -0.03 -0.04 2.02 1.73 2x5yA1 GLN 777 HG2 -1.03 0.18 0.07 -0.04 2.40 1.58 2x5yA1 GLN 777 HG3 -0.35 -0.08 -0.04 -0.04 2.39 1.88 2x5yA1 GLN 777 HE21 -0.10 -0.03 0.01 -0.04 6.97 6.81 2x5yA1 GLN 777 HE22 -0.09 0.00 -0.00 -0.04 7.69 7.56 2x5yA1 MET 778 H -0.16 0.63 -0.14 -0.55 8.47 8.25 2x5yA1 MET 778 HA -0.09 0.03 0.47 -0.75 4.52 4.17 2x5yA1 MET 778 HB2 -0.12 0.04 -0.02 -0.04 2.15 2.01 2x5yA1 MET 778 HB3 -0.08 -0.09 -0.14 -0.04 2.03 1.68 2x5yA1 MET 778 HG2 -0.05 -0.04 -0.04 -0.04 2.63 2.46 2x5yA1 MET 778 HG3 -0.08 0.10 0.00 -0.04 2.56 2.54 2x5yA1 MET 778 HE3 -0.02 0.01 -0.24 -0.04 2.10 1.81 2x5yA1 LYS 779 H -0.13 0.32 -0.41 -0.55 8.42 7.64 2x5yA1 LYS 779 HA -0.10 0.00 0.36 -0.75 4.32 3.83 2x5yA1 LYS 779 HB2 -0.08 0.13 0.23 -0.04 1.87 2.11 2x5yA1 LYS 779 HB3 -0.07 -0.10 0.15 -0.04 1.79 1.72 2x5yA1 LYS 779 HG2 -0.09 -0.02 0.04 -0.04 1.46 1.35 2x5yA1 LYS 779 HG3 -0.11 0.15 -0.28 -0.04 1.46 1.18 2x5yA1 LYS 779 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.55 2x5yA1 LYS 779 HD3 -0.07 -0.08 0.01 -0.04 1.68 1.51 2x5yA1 LYS 779 HE2 -0.06 -0.07 0.00 -0.04 2.99 2.82 2x5yA1 LYS 779 HE3 -0.08 -0.03 0.01 -0.04 2.99 2.85 2x5yA1 GLU 780 H -0.10 0.46 0.18 -0.55 8.60 8.59 2x5yA1 GLU 780 HA -0.05 0.10 0.71 -0.75 4.29 4.30 2x5yA1 GLU 780 HB2 -0.06 0.13 -0.38 -0.04 2.09 1.74 2x5yA1 GLU 780 HB3 -0.11 -0.01 -0.16 -0.04 1.99 1.66 2x5yA1 GLU 780 HG2 -0.06 -0.16 -0.10 -0.04 2.34 1.98 2x5yA1 GLU 780 HG3 -0.07 0.09 -0.20 -0.04 2.34 2.12 2x5yA1 GLU 781 H -0.04 0.20 0.16 -0.55 8.60 8.37 2x5yA1 GLU 781 HA -0.04 0.12 0.82 -0.75 4.29 4.45 2x5yA1 GLU 781 HB2 -0.02 0.01 -0.05 -0.04 2.09 1.99 2x5yA1 GLU 781 HB3 -0.01 0.01 0.05 -0.04 1.99 1.99 2x5yA1 GLU 781 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 2x5yA1 GLU 781 HG3 0.01 0.18 -0.01 -0.04 2.34 2.48 2x5yA1 GLY 782 H 0.06 0.09 0.06 -0.55 8.43 8.11 2x5yA1 GLY 782 HA2 0.11 0.16 0.36 -0.51 4.01 4.13 2x5yA1 GLY 782 HA3 0.20 -0.06 0.21 -0.51 4.01 3.85 2x5yA1 LYS 783 H -0.03 0.48 0.38 -0.55 8.42 8.70 2x5yA1 LYS 783 HA -0.04 0.09 0.72 -0.75 4.32 4.34 2x5yA1 LYS 783 HB2 -0.10 0.08 0.00 -0.04 1.87 1.80 2x5yA1 LYS 783 HB3 -0.19 0.02 0.17 -0.04 1.79 1.75 2x5yA1 LYS 783 HG2 -0.13 0.06 -0.17 -0.04 1.46 1.18 2x5yA1 LYS 783 HG3 -0.09 0.02 0.04 -0.04 1.46 1.39 2x5yA1 LYS 783 HD2 -0.52 -0.05 -0.13 -0.04 1.69 0.95 2x5yA1 LYS 783 HD3 -0.19 0.02 -0.06 -0.04 1.68 1.41 2x5yA1 LYS 783 HE2 -0.35 -0.06 -0.04 -0.04 2.99 2.50 2x5yA1 LYS 783 HE3 -0.27 0.01 -0.06 -0.04 2.99 2.64 2x5yA1 LEU 784 H -0.03 0.18 0.11 -0.55 8.37 8.09 2x5yA1 LEU 784 HA -0.07 0.23 0.70 -0.75 4.35 4.45 2x5yA1 LEU 784 HB2 0.06 0.02 0.14 -0.04 1.64 1.81 2x5yA1 LEU 784 HB3 0.02 0.00 -0.06 -0.04 1.64 1.56 2x5yA1 LEU 784 HG 0.03 -0.04 -0.12 -0.04 1.64 1.47 2x5yA1 LEU 784 HD13 0.13 0.00 -0.06 -0.04 0.93 0.96 2x5yA1 LEU 784 HD23 0.07 0.00 -0.27 -0.04 0.89 0.65 2x5yA1 LEU 785 H -0.17 0.57 0.40 -0.55 8.37 8.62 2x5yA1 LEU 785 HA -0.15 0.28 0.87 -0.75 4.35 4.60 2x5yA1 LEU 785 HB2 -0.16 -0.04 -0.08 -0.04 1.64 1.32 2x5yA1 LEU 785 HB3 0.13 -0.04 -0.12 -0.04 1.64 1.56 2x5yA1 LEU 785 HG -0.20 0.00 -0.53 -0.04 1.64 0.87 2x5yA1 LEU 785 HD13 -0.33 -0.02 -0.24 -0.04 0.93 0.30 2x5yA1 LEU 785 HD23 -0.03 0.04 -0.27 -0.04 0.89 0.60 2x5yA1 PHE 786 H 0.25 0.64 0.27 -0.55 8.34 8.96 2x5yA1 PHE 786 HA 0.21 0.30 0.82 -0.75 4.62 5.19 2x5yA1 PHE 786 HB2 0.09 -0.02 -0.07 -0.04 3.15 3.12 2x5yA1 PHE 786 HB3 0.11 -0.03 -0.02 -0.04 3.06 3.08 2x5yA1 PHE 786 HD2 0.04 0.13 -0.26 -0.04 7.28 7.15 2x5yA1 PHE 786 HE2 -0.25 0.10 -0.05 -0.04 7.38 7.15 2x5yA1 PHE 786 HZ -0.77 -0.01 -0.34 -0.04 7.32 6.16 2x5yA1 TYR 787 H 0.48 0.60 0.19 -0.55 8.29 9.01 2x5yA1 TYR 787 HA 0.12 0.14 0.81 -0.75 4.56 4.88 2x5yA1 TYR 787 HB2 -0.05 0.02 -0.31 -0.04 3.06 2.68 2x5yA1 TYR 787 HB3 0.22 -0.10 0.03 -0.04 2.98 3.09 2x5yA1 TYR 787 HD2 -0.36 -0.02 -0.26 -0.04 7.15 6.46 2x5yA1 TYR 787 HE2 -0.21 -0.09 -0.09 -0.04 6.85 6.42 2x5yA1 ALA 788 H -0.05 0.15 0.13 -0.55 8.40 8.09 2x5yA1 ALA 788 HA 0.27 0.20 0.89 -0.75 4.34 4.94 2x5yA1 ALA 788 HB3 0.10 0.02 -0.04 -0.04 1.41 1.45 2x5yA1 THR 789 H 0.28 0.62 0.42 -0.55 8.28 9.05 2x5yA1 THR 789 HA 0.29 0.13 0.53 -0.75 4.39 4.60 2x5yA1 THR 789 HB 0.43 0.13 -0.28 -0.04 4.32 4.57 2x5yA1 THR 789 HG23 0.40 0.02 -0.21 -0.04 1.22 1.40 2x5yA1 SER 790 H 0.07 0.17 0.16 -0.55 8.46 8.32 2x5yA1 SER 790 HA -0.17 0.00 0.75 -0.75 4.49 4.32 2x5yA1 SER 790 HB2 -1.56 0.00 0.10 -0.04 3.95 2.45 2x5yA1 SER 790 HB3 -0.25 0.00 0.11 -0.04 3.93 3.75 2x5yA1 ARG 791 H -0.07 0.77 0.32 -0.55 8.46 8.93 2x5yA1 ARG 791 HA 0.01 0.03 0.41 -0.75 4.34 4.03 2x5yA1 ARG 791 HB2 -0.04 0.21 0.12 -0.04 1.90 2.15 2x5yA1 ARG 791 HB3 -0.06 0.00 0.09 -0.04 1.80 1.79 2x5yA1 ARG 791 HG2 -0.03 -0.05 -0.01 -0.04 1.67 1.54 2x5yA1 ARG 791 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.59 2x5yA1 ARG 791 HD2 -0.03 0.03 -0.01 -0.04 3.22 3.17 2x5yA1 ARG 791 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2x5yA1 ALA 792 H -0.20 0.06 -0.32 -0.55 8.40 7.40 2x5yA1 ALA 792 HA -0.17 0.10 0.36 -0.75 4.34 3.87 2x5yA1 ALA 792 HB3 -0.45 0.02 0.03 -0.04 1.41 0.97 2x5yA1 TYR 793 H -0.07 0.46 -0.37 -0.55 8.29 7.76 2x5yA1 TYR 793 HA 0.02 0.16 0.76 -0.75 4.56 4.75 2x5yA1 TYR 793 HB2 -0.02 0.08 0.03 -0.04 3.06 3.11 2x5yA1 TYR 793 HB3 -0.16 -0.06 0.08 -0.04 2.98 2.80 2x5yA1 TYR 793 HD2 0.09 -0.11 0.03 -0.04 7.15 7.12 2x5yA1 TYR 793 HE2 0.05 0.01 -0.01 -0.04 6.85 6.87 2x5yA1 VAL 794 H 0.05 0.54 -0.26 -0.55 8.24 8.02 2x5yA1 VAL 794 HA 0.27 0.02 0.28 -0.75 4.13 3.95 2x5yA1 VAL 794 HB 0.02 0.13 0.09 -0.04 2.12 2.33 2x5yA1 VAL 794 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 2x5yA1 VAL 794 HG23 0.05 0.00 -0.04 -0.04 0.95 0.93 2x5yA1 GLU 795 H 0.01 0.25 -0.17 -0.55 8.60 8.14 2x5yA1 GLU 795 HA -0.07 0.08 0.30 -0.75 4.29 3.85 2x5yA1 GLU 795 HB2 0.04 0.04 0.03 -0.04 2.09 2.15 2x5yA1 GLU 795 HB3 0.11 0.03 -0.05 -0.04 1.99 2.04 2x5yA1 GLU 795 HG2 0.17 -0.00 -0.02 -0.04 2.34 2.45 2x5yA1 GLU 795 HG3 0.05 0.01 0.01 -0.04 2.34 2.37 2x5yA1 SER 796 H 0.02 0.14 -0.33 -0.55 8.46 7.75 2x5yA1 SER 796 HA 0.03 0.00 0.36 -0.75 4.49 4.12 2x5yA1 SER 796 HB2 0.19 0.00 0.05 -0.04 3.95 4.15 2x5yA1 SER 796 HB3 0.18 0.00 -0.06 -0.04 3.93 4.01 2x5yA1 ILE 797 H -0.19 0.62 -0.15 -0.55 8.25 7.98 2x5yA1 ILE 797 HA -0.45 0.21 0.19 -0.75 4.18 3.38 2x5yA1 ILE 797 HB -0.62 0.08 -0.00 -0.04 1.89 1.30 2x5yA1 ILE 797 HG12 -1.16 -0.05 -0.16 -0.04 1.49 0.07 2x5yA1 ILE 797 HG13 -0.79 0.01 -0.06 -0.04 1.21 0.34 2x5yA1 ILE 797 HG23 -1.78 -0.02 -0.28 -0.04 0.93 -1.19 2x5yA1 ILE 797 HD13 -0.70 -0.01 -0.15 -0.04 0.88 -0.02 2x5yA1 CYS 798 H -0.30 0.63 -0.15 -0.55 8.50 8.13 2x5yA1 CYS 798 HA -0.33 0.05 0.30 -0.75 4.58 3.84 2x5yA1 CYS 798 HB2 -1.16 0.08 -0.03 -0.04 2.97 1.82 2x5yA1 CYS 798 HB3 -1.05 -0.06 -0.13 -0.04 2.97 1.68 2x5yA1 SER 799 H -0.23 0.35 -0.40 -0.55 8.46 7.64 2x5yA1 SER 799 HA 0.07 0.14 0.92 -0.75 4.49 4.87 2x5yA1 SER 799 HB2 0.13 -0.06 0.08 -0.04 3.95 4.06 2x5yA1 SER 799 HB3 0.28 0.00 0.06 -0.04 3.93 4.23 2x5yA1 ASN 800 H -0.08 0.55 0.02 -0.55 8.53 8.48 2x5yA1 ASN 800 HA 0.01 0.15 0.79 -0.75 4.76 4.95 2x5yA1 ASN 800 HB2 0.03 0.10 0.02 -0.04 2.88 2.99 2x5yA1 ASN 800 HB3 0.03 -0.03 0.10 -0.04 2.79 2.86 2x5yA1 ASN 800 HD21 0.05 -0.03 -0.02 -0.04 7.03 6.98 2x5yA1 ASN 800 HD22 0.05 0.00 0.03 -0.04 7.74 7.78 2x5yA1 ASN 801 H -0.16 0.32 -0.04 -0.55 8.53 8.10 2x5yA1 ASN 801 HA -0.25 0.05 0.35 -0.75 4.76 4.15 2x5yA1 ASN 801 HB2 0.02 -0.04 -0.32 -0.04 2.88 2.50 2x5yA1 ASN 801 HB3 0.05 0.11 0.19 -0.04 2.79 3.10 2x5yA1 ASN 801 HD21 0.14 0.45 0.15 -0.04 7.03 7.73 2x5yA1 ASN 801 HD22 0.11 -0.13 -0.01 -0.04 7.74 7.67 2x5yA1 PHE 802 H 0.04 0.09 0.07 -0.55 8.34 7.99 2x5yA1 PHE 802 HA -0.20 0.02 0.45 -0.75 4.62 4.14 2x5yA1 PHE 802 HB2 -0.09 0.02 -0.05 -0.04 3.15 2.99 2x5yA1 PHE 802 HB3 -0.33 -0.00 -0.13 -0.04 3.06 2.56 2x5yA1 PHE 802 HD2 -0.55 0.02 -0.07 -0.04 7.28 6.64 2x5yA1 PHE 802 HE2 -0.42 0.01 -0.15 -0.04 7.38 6.77 2x5yA1 PHE 802 HZ -0.22 -0.03 -0.16 -0.04 7.32 6.87 2x5yA1 ASP 803 H 0.74 0.16 0.07 -0.55 8.40 8.83 2x5yA1 ASP 803 HA 0.09 0.22 0.81 -0.75 4.63 4.99 2x5yA1 ASP 803 HB2 0.05 0.21 -0.14 -0.04 2.71 2.79 2x5yA1 ASP 803 HB3 -0.24 -0.06 0.06 -0.04 2.70 2.42 2x5yA1 SER 804 H -0.04 0.26 0.04 -0.55 8.46 8.18 2x5yA1 SER 804 HA -0.05 0.04 0.19 -0.75 4.49 3.91 2x5yA1 SER 804 HB2 -0.23 0.13 -0.13 -0.04 3.95 3.67 2x5yA1 SER 804 HB3 -0.15 -0.00 -0.04 -0.04 3.93 3.69 2x5yA1 PHE 805 H -0.06 0.05 -0.19 -0.55 8.34 7.59 2x5yA1 PHE 805 HA -0.00 0.16 0.25 -0.75 4.62 4.28 2x5yA1 PHE 805 HB2 -0.03 -0.07 -0.01 -0.04 3.15 3.01 2x5yA1 PHE 805 HB3 -0.01 0.06 -0.05 -0.04 3.06 3.01 2x5yA1 PHE 805 HD2 0.02 0.00 0.00 -0.04 7.28 7.26 2x5yA1 PHE 805 HE2 0.04 0.02 0.01 -0.04 7.38 7.41 2x5yA1 PHE 805 HZ 0.05 0.04 0.02 -0.04 7.32 7.38 2x5yA1 LEU 806 H -0.06 -0.02 -0.24 -0.55 8.37 7.50 2x5yA1 LEU 806 HA -0.07 0.17 0.72 -0.75 4.35 4.42 2x5yA1 LEU 806 HB2 -0.17 -0.03 0.03 -0.04 1.64 1.44 2x5yA1 LEU 806 HB3 -0.78 -0.04 0.03 -0.04 1.64 0.81 2x5yA1 LEU 806 HG -0.41 -0.02 -0.16 -0.04 1.64 1.01 2x5yA1 LEU 806 HD13 0.03 0.01 0.03 -0.04 0.93 0.97 2x5yA1 LEU 806 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.68 2x5yA1 HIS 807 H -0.14 0.41 -0.10 -0.55 8.41 8.02 2x5yA1 HIS 807 HA -0.35 0.16 0.72 -0.75 4.63 4.40 2x5yA1 HIS 807 HB2 -0.03 0.02 -0.01 -0.04 3.26 3.21 2x5yA1 HIS 807 HB3 -0.04 -0.04 -0.01 -0.04 3.20 3.06 2x5yA1 HIS 807 HD2 -0.81 0.06 -0.14 -0.04 6.97 6.04 2x5yA1 HIS 807 HE1 -0.09 0.24 -0.11 -0.04 7.75 7.75 2x5yA1 GLU 808 H 0.03 0.43 0.07 -0.55 8.60 8.58 2x5yA1 GLU 808 HA 0.16 -0.08 0.25 -0.75 4.29 3.87 2x5yA1 GLU 808 HB2 0.05 -0.14 0.14 -0.04 2.09 2.10 2x5yA1 GLU 808 HB3 -0.00 0.19 0.18 -0.04 1.99 2.31 2x5yA1 GLU 808 HG2 0.07 0.24 0.10 -0.04 2.34 2.72 2x5yA1 GLU 808 HG3 -0.05 0.09 -0.15 -0.04 2.34 2.19 2x5yA1 THR 809 H -0.01 0.02 0.29 -0.55 8.28 8.03 2x5yA1 THR 809 HA -0.06 0.22 0.85 -0.75 4.39 4.65 2x5yA1 THR 809 HB -0.14 0.01 0.13 -0.04 4.32 4.28 2x5yA1 THR 809 HG23 -0.01 0.04 -0.03 -0.04 1.22 1.18 2x5yA1 HIS 810 H -0.08 -0.07 0.10 -0.55 8.41 7.83 2x5yA1 HIS 810 HA -0.25 0.09 0.49 -0.75 4.63 4.21 2x5yA1 HIS 810 HB2 -0.29 -0.04 0.14 -0.04 3.26 3.02 2x5yA1 HIS 810 HB3 -0.96 -0.01 0.04 -0.04 3.20 2.23 2x5yA1 HIS 810 HD2 0.10 0.00 -0.03 -0.04 6.97 7.00 2x5yA1 HIS 810 HE1 -0.04 -0.05 -0.04 -0.04 7.75 7.57 2x5yA1 GLU 811 H -0.40 0.10 0.17 -0.55 8.60 7.93 2x5yA1 GLU 811 HA -0.13 0.08 0.42 -0.75 4.29 3.91 2x5yA1 GLU 811 HB2 -0.19 0.05 0.11 -0.04 2.09 2.02 2x5yA1 GLU 811 HB3 -0.20 -0.07 -0.01 -0.04 1.99 1.67 2x5yA1 GLU 811 HG2 -0.09 0.05 -0.40 -0.04 2.34 1.86 2x5yA1 GLU 811 HG3 -0.09 0.01 0.00 -0.04 2.34 2.22 2x5yA1 ASN 812 H -0.06 0.16 0.10 -0.55 8.53 8.18 2x5yA1 ASN 812 HA 0.04 0.08 0.56 -0.75 4.76 4.69 2x5yA1 ASN 812 HB2 0.02 0.08 0.05 -0.04 2.88 2.99 2x5yA1 ASN 812 HB3 -0.00 0.00 0.17 -0.04 2.79 2.92 2x5yA1 ASN 812 HD21 0.07 0.41 0.05 -0.04 7.03 7.52 2x5yA1 ASN 812 HD22 0.05 -0.02 -0.00 -0.04 7.74 7.72 2x5yA1 LYS 813 H -0.03 0.27 0.17 -0.55 8.42 8.28 2x5yA1 LYS 813 HA -0.17 0.20 0.85 -0.75 4.32 4.45 2x5yA1 LYS 813 HB2 -0.82 -0.01 -0.00 -0.04 1.87 1.00 2x5yA1 LYS 813 HB3 -0.83 0.00 -0.05 -0.04 1.79 0.88 2x5yA1 LYS 813 HG2 -0.16 0.04 -0.13 -0.04 1.46 1.17 2x5yA1 LYS 813 HG3 -0.13 0.03 -0.31 -0.04 1.46 1.01 2x5yA1 LYS 813 HD2 -0.08 0.01 -0.06 -0.04 1.69 1.52 2x5yA1 LYS 813 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.54 2x5yA1 LYS 813 HE2 -0.21 -0.02 -0.05 -0.04 2.99 2.68 2x5yA1 LYS 813 HE3 -0.09 0.02 -0.02 -0.04 2.99 2.85 2x5yA1 TYR 814 H 0.13 0.10 0.02 -0.55 8.29 7.99 2x5yA1 TYR 814 HA 0.01 0.23 0.52 -0.75 4.56 4.57 2x5yA1 TYR 814 HB2 -0.14 0.03 -0.17 -0.04 3.06 2.74 2x5yA1 TYR 814 HB3 -0.03 -0.03 -0.03 -0.04 2.98 2.85 2x5yA1 TYR 814 HD2 -0.01 0.10 -0.22 -0.04 7.15 6.99 2x5yA1 TYR 814 HE2 0.06 0.04 -0.05 -0.04 6.85 6.85 2x5yA1 GLY 815 H 0.16 -0.00 -0.28 -0.55 8.43 7.77 2x5yA1 GLY 815 HA2 0.23 0.23 0.30 -0.51 4.01 4.26 2x5yA1 GLY 815 HA3 0.43 0.15 0.71 -0.51 4.01 4.79 2x5yA1 LYS 816 H 0.34 0.80 0.17 -0.55 8.42 9.17 2x5yA1 LYS 816 HA 0.13 0.09 0.51 -0.75 4.32 4.29 2x5yA1 LYS 816 HB2 0.17 0.04 0.26 -0.04 1.87 2.30 2x5yA1 LYS 816 HB3 0.04 -0.03 0.13 -0.04 1.79 1.89 2x5yA1 LYS 816 HG2 0.12 0.10 -0.02 -0.04 1.46 1.62 2x5yA1 LYS 816 HG3 0.10 -0.01 0.01 -0.04 1.46 1.51 2x5yA1 LYS 816 HD2 0.09 -0.04 -0.15 -0.04 1.69 1.55 2x5yA1 LYS 816 HD3 0.06 0.00 -0.03 -0.04 1.68 1.67 2x5yA1 LYS 816 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.97 2x5yA1 LYS 816 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 2x5yA1 GLY 817 H -0.01 0.37 -0.09 -0.55 8.43 8.15 2x5yA1 GLY 817 HA2 -0.20 0.14 0.61 -0.51 4.01 4.04 2x5yA1 GLY 817 HA3 -0.79 0.01 0.08 -0.51 4.01 2.80 2x5yA1 ILE 818 H -0.24 0.70 0.26 -0.55 8.25 8.42 2x5yA1 ILE 818 HA -0.00 0.09 0.69 -0.75 4.18 4.20 2x5yA1 ILE 818 HB -0.05 0.02 0.05 -0.04 1.89 1.87 2x5yA1 ILE 818 HG12 -0.05 -0.01 -0.28 -0.04 1.49 1.11 2x5yA1 ILE 818 HG13 -0.06 0.09 -0.08 -0.04 1.21 1.12 2x5yA1 ILE 818 HG23 -0.71 -0.00 -0.24 -0.04 0.93 -0.05 2x5yA1 ILE 818 HD13 0.05 -0.05 -0.36 -0.04 0.88 0.48 2x5yA1 TYR 819 H 0.17 0.14 0.11 -0.55 8.29 8.16 2x5yA1 TYR 819 HA -0.11 0.19 0.57 -0.75 4.56 4.46 2x5yA1 TYR 819 HB2 -0.14 -0.06 0.17 -0.04 3.06 2.99 2x5yA1 TYR 819 HB3 -0.22 0.01 -0.06 -0.04 2.98 2.66 2x5yA1 TYR 819 HD2 -0.45 -0.00 -0.14 -0.04 7.15 6.51 2x5yA1 TYR 819 HE2 -0.16 0.01 -0.05 -0.04 6.85 6.61 2x5yA1 PHE 820 H 0.15 0.76 0.36 -0.55 8.34 9.05 2x5yA1 PHE 820 HA 0.17 0.26 0.88 -0.75 4.62 5.19 2x5yA1 PHE 820 HB2 0.04 0.06 0.07 -0.04 3.15 3.28 2x5yA1 PHE 820 HB3 0.03 -0.04 -0.10 -0.04 3.06 2.91 2x5yA1 PHE 820 HD2 -0.06 0.11 -0.23 -0.04 7.28 7.06 2x5yA1 PHE 820 HE2 -0.64 -0.03 -0.20 -0.04 7.38 6.47 2x5yA1 PHE 820 HZ -0.92 -0.05 -0.18 -0.04 7.32 6.13 2x5yA1 ALA 821 H 0.32 0.60 0.32 -0.55 8.40 9.09 2x5yA1 ALA 821 HA 0.07 0.25 1.05 -0.75 4.34 4.96 2x5yA1 ALA 821 HB3 0.25 -0.01 0.02 -0.04 1.41 1.63 2x5yA1 LYS 822 H 0.10 0.60 0.25 -0.55 8.42 8.81 2x5yA1 LYS 822 HA 0.22 0.11 0.55 -0.75 4.32 4.45 2x5yA1 LYS 822 HB2 0.21 0.03 0.12 -0.04 1.87 2.19 2x5yA1 LYS 822 HB3 0.07 -0.07 0.25 -0.04 1.79 2.00 2x5yA1 LYS 822 HG2 0.14 -0.04 -0.21 -0.04 1.46 1.32 2x5yA1 LYS 822 HG3 0.16 0.02 0.06 -0.04 1.46 1.66 2x5yA1 LYS 822 HD2 0.09 0.14 0.04 -0.04 1.69 1.92 2x5yA1 LYS 822 HD3 0.05 -0.05 0.01 -0.04 1.68 1.64 2x5yA1 LYS 822 HE2 0.08 -0.00 -0.01 -0.04 2.99 3.02 2x5yA1 LYS 822 HE3 0.05 0.02 -0.04 -0.04 2.99 2.98 2x5yA1 ASP 823 H 0.12 0.12 0.00 -0.55 8.40 8.09 2x5yA1 ASP 823 HA 0.05 0.28 0.88 -0.75 4.63 5.09 2x5yA1 ASP 823 HB2 0.05 -0.09 0.12 -0.04 2.71 2.75 2x5yA1 ASP 823 HB3 -0.04 -0.03 0.04 -0.04 2.70 2.63 2x5yA1 ALA 824 H -0.73 0.32 0.15 -0.55 8.40 7.59 2x5yA1 ALA 824 HA -0.60 0.03 0.30 -0.75 4.34 3.32 2x5yA1 ALA 824 HB3 -1.38 0.05 0.08 -0.04 1.41 0.12 2x5yA1 ILE 825 H -0.30 0.11 -0.29 -0.55 8.25 7.23 2x5yA1 ILE 825 HA -0.22 0.06 0.27 -0.75 4.18 3.52 2x5yA1 ILE 825 HB -0.21 0.08 -0.06 -0.04 1.89 1.66 2x5yA1 ILE 825 HG12 -0.02 0.08 0.01 -0.04 1.49 1.51 2x5yA1 ILE 825 HG13 0.00 -0.03 -0.03 -0.04 1.21 1.12 2x5yA1 ILE 825 HG23 -0.03 0.00 -0.10 -0.04 0.93 0.76 2x5yA1 ILE 825 HD13 -0.10 0.00 0.00 -0.04 0.88 0.75 2x5yA1 TYR 826 H 0.09 0.26 -0.33 -0.55 8.29 7.76 2x5yA1 TYR 826 HA 0.00 0.09 0.47 -0.75 4.56 4.37 2x5yA1 TYR 826 HB2 0.02 -0.03 0.10 -0.04 3.06 3.10 2x5yA1 TYR 826 HB3 0.04 0.07 0.13 -0.04 2.98 3.18 2x5yA1 TYR 826 HD2 0.06 0.00 -0.19 -0.04 7.15 6.99 2x5yA1 TYR 826 HE2 0.20 0.01 -0.08 -0.04 6.85 6.94 2x5yA1 SER 827 H 0.14 0.26 -0.13 -0.55 8.46 8.19 2x5yA1 SER 827 HA 0.07 0.09 0.43 -0.75 4.49 4.33 2x5yA1 SER 827 HB2 0.18 0.03 0.03 -0.04 3.95 4.15 2x5yA1 SER 827 HB3 0.09 0.05 0.02 -0.04 3.93 4.05 2x5yA1 HIS 828 H 0.03 0.52 -0.11 -0.55 8.41 8.31 2x5yA1 HIS 828 HA 0.01 -0.01 0.39 -0.75 4.63 4.26 2x5yA1 HIS 828 HB2 -0.21 -0.05 -0.01 -0.04 3.26 2.95 2x5yA1 HIS 828 HB3 -0.19 0.04 0.11 -0.04 3.20 3.12 2x5yA1 HIS 828 HD2 -0.05 0.04 -0.14 -0.04 6.97 6.78 2x5yA1 HIS 828 HE1 0.16 -0.03 -0.08 -0.04 7.75 7.76 2x5yA1 LYS 829 H -0.04 0.55 -0.15 -0.55 8.42 8.23 2x5yA1 LYS 829 HA -0.21 0.06 0.37 -0.75 4.32 3.78 2x5yA1 LYS 829 HB2 -0.06 -0.04 0.10 -0.04 1.87 1.83 2x5yA1 LYS 829 HB3 0.03 -0.02 0.10 -0.04 1.79 1.86 2x5yA1 LYS 829 HG2 -0.18 0.10 0.13 -0.04 1.46 1.47 2x5yA1 LYS 829 HG3 -0.21 0.02 -0.25 -0.04 1.46 0.97 2x5yA1 LYS 829 HD2 -0.10 -0.04 -0.04 -0.04 1.69 1.47 2x5yA1 LYS 829 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2x5yA1 LYS 829 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2x5yA1 LYS 829 HE3 -0.01 -0.08 -0.20 -0.04 2.99 2.66 2x5yA1 ASN 830 H -0.21 0.27 -0.43 -0.55 8.53 7.61 2x5yA1 ASN 830 HA -0.23 0.14 0.76 -0.75 4.76 4.68 2x5yA1 ASN 830 HB2 -0.30 0.10 0.10 -0.04 2.88 2.74 2x5yA1 ASN 830 HB3 -0.31 -0.10 0.11 -0.04 2.79 2.46 2x5yA1 ASN 830 HD21 -0.29 -0.04 -0.04 -0.04 7.03 6.61 2x5yA1 ASN 830 HD22 -0.29 0.04 0.04 -0.04 7.74 7.49 2x5yA1 CYS 831 H -0.16 0.33 -0.30 -0.55 8.50 7.82 2x5yA1 CYS 831 HA -0.12 0.05 0.47 -0.75 4.58 4.24 2x5yA1 CYS 831 HB2 -0.03 0.10 0.08 -0.04 2.97 3.08 2x5yA1 CYS 831 HB3 -0.08 0.14 0.12 -0.04 2.97 3.11 2x5yA1 PRO 832 HA -0.18 0.20 0.37 -0.51 4.44 4.33 2x5yA1 PRO 832 HB2 -0.33 -0.03 0.04 -0.04 2.28 1.92 2x5yA1 PRO 832 HB3 -0.23 0.09 0.07 -0.04 2.02 1.91 2x5yA1 PRO 832 HG2 -0.99 -0.08 -0.02 -0.04 2.03 0.90 2x5yA1 PRO 832 HG3 -0.34 0.09 0.07 -0.04 2.03 1.81 2x5yA1 PRO 832 HD2 -0.21 -0.00 0.19 -0.04 3.68 3.61 2x5yA1 PRO 832 HD3 -0.21 0.29 0.24 -0.04 3.65 3.93 2x5yA1 TYR 833 H -0.07 0.06 -0.35 -0.55 8.29 7.38 2x5yA1 TYR 833 HA 0.00 0.00 0.50 -0.75 4.56 4.31 2x5yA1 TYR 833 HB2 0.02 0.02 -0.15 -0.04 3.06 2.91 2x5yA1 TYR 833 HB3 0.02 0.00 -0.09 -0.04 2.98 2.87 2x5yA1 TYR 833 HD2 0.05 0.01 -0.08 -0.04 7.15 7.09 2x5yA1 TYR 833 HE2 0.11 0.02 0.01 -0.04 6.85 6.96 2x5yA1 ASP 834 H 0.13 0.13 0.15 -0.55 8.40 8.26 2x5yA1 ASP 834 HA 0.03 0.13 0.51 -0.75 4.63 4.54 2x5yA1 ASP 834 HB2 0.04 0.10 0.17 -0.04 2.71 2.99 2x5yA1 ASP 834 HB3 0.04 -0.07 0.09 -0.04 2.70 2.72 2x5yA1 ALA 835 H 0.02 0.19 0.21 -0.55 8.40 8.28 2x5yA1 ALA 835 HA -0.00 0.12 0.41 -0.75 4.34 4.12 2x5yA1 ALA 835 HB3 0.04 0.03 0.14 -0.04 1.41 1.58 2x5yA1 LYS 836 H 0.01 0.03 -0.29 -0.55 8.42 7.61 2x5yA1 LYS 836 HA -0.03 0.14 0.47 -0.75 4.32 4.15 2x5yA1 LYS 836 HB2 0.00 -0.04 -0.02 -0.04 1.87 1.77 2x5yA1 LYS 836 HB3 -0.01 0.04 0.08 -0.04 1.79 1.85 2x5yA1 LYS 836 HG2 -0.00 0.05 0.04 -0.04 1.46 1.50 2x5yA1 LYS 836 HG3 0.00 -0.08 0.04 -0.04 1.46 1.39 2x5yA1 LYS 836 HD2 -0.00 0.03 0.02 -0.04 1.69 1.69 2x5yA1 LYS 836 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2x5yA1 LYS 836 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 2x5yA1 LYS 836 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 2x5yA1 ASN 837 H 0.01 0.60 -0.35 -0.55 8.53 8.24 2x5yA1 ASN 837 HA -0.03 0.16 0.88 -0.75 4.76 5.01 2x5yA1 ASN 837 HB2 0.04 0.13 0.04 -0.04 2.88 3.05 2x5yA1 ASN 837 HB3 -0.09 -0.24 0.15 -0.04 2.79 2.56 2x5yA1 ASN 837 HD21 0.02 0.06 0.01 -0.04 7.03 7.08 2x5yA1 ASN 837 HD22 0.08 -0.07 0.05 -0.04 7.74 7.76 2x5yA1 VAL 838 H -0.02 0.35 -0.09 -0.55 8.24 7.93 2x5yA1 VAL 838 HA 0.06 0.13 0.53 -0.75 4.13 4.10 2x5yA1 VAL 838 HB -0.05 0.08 0.14 -0.04 2.12 2.25 2x5yA1 VAL 838 HG13 0.16 -0.02 -0.16 -0.04 0.97 0.91 2x5yA1 VAL 838 HG23 0.10 0.03 -0.21 -0.04 0.95 0.82 2x5yA1 VAL 839 H 0.12 0.56 0.40 -0.55 8.24 8.77 2x5yA1 VAL 839 HA 0.08 0.23 0.81 -0.75 4.13 4.49 2x5yA1 VAL 839 HB -0.03 0.01 -0.03 -0.04 2.12 2.04 2x5yA1 VAL 839 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.73 2x5yA1 VAL 839 HG23 0.09 -0.03 -0.27 -0.04 0.95 0.70 2x5yA1 MET 840 H 0.19 0.69 0.28 -0.55 8.47 9.08 2x5yA1 MET 840 HA 0.32 0.16 0.94 -0.75 4.52 5.18 2x5yA1 MET 840 HB2 0.33 0.02 -0.06 -0.04 2.15 2.40 2x5yA1 MET 840 HB3 0.15 -0.04 0.14 -0.04 2.03 2.23 2x5yA1 MET 840 HG2 0.32 -0.04 -0.09 -0.04 2.63 2.78 2x5yA1 MET 840 HG3 0.44 0.16 -0.27 -0.04 2.56 2.85 2x5yA1 MET 840 HE3 0.02 0.01 -0.09 -0.04 2.10 2.00 2x5yA1 PHE 841 H 0.58 0.62 0.24 -0.55 8.34 9.23 2x5yA1 PHE 841 HA 0.18 0.20 0.98 -0.75 4.62 5.23 2x5yA1 PHE 841 HB2 0.47 0.15 0.14 -0.04 3.15 3.87 2x5yA1 PHE 841 HB3 0.38 -0.04 -0.10 -0.04 3.06 3.27 2x5yA1 PHE 841 HD2 0.14 0.04 -0.07 -0.04 7.28 7.35 2x5yA1 PHE 841 HE2 -0.11 -0.02 -0.20 -0.04 7.38 7.01 2x5yA1 PHE 841 HZ -0.17 -0.02 -0.08 -0.04 7.32 7.01 2x5yA1 VAL 842 H 0.25 0.63 0.37 -0.55 8.24 8.94 2x5yA1 VAL 842 HA 0.06 0.34 0.83 -0.75 4.13 4.60 2x5yA1 VAL 842 HB 0.32 -0.13 0.11 -0.04 2.12 2.38 2x5yA1 VAL 842 HG13 -0.13 0.02 -0.14 -0.04 0.97 0.67 2x5yA1 VAL 842 HG23 0.15 0.02 -0.21 -0.04 0.95 0.87 2x5yA1 ALA 843 H -0.00 0.76 0.30 -0.55 8.40 8.91 2x5yA1 ALA 843 HA -0.02 0.10 1.11 -0.75 4.34 4.77 2x5yA1 ALA 843 HB3 -0.06 0.01 -0.16 -0.04 1.41 1.15 2x5yA1 GLN 844 H -0.16 0.49 0.26 -0.55 8.47 8.52 2x5yA1 GLN 844 HA -0.08 0.00 0.69 -0.75 4.36 4.22 2x5yA1 GLN 844 HB2 -0.49 0.00 0.14 -0.04 2.15 1.76 2x5yA1 GLN 844 HB3 -0.04 0.00 -0.06 -0.04 2.02 1.88 2x5yA1 GLN 844 HG2 -0.03 0.00 -0.10 -0.04 2.40 2.23 2x5yA1 GLN 844 HG3 -0.07 0.00 -0.00 -0.04 2.39 2.27 2x5yA1 GLN 844 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 2x5yA1 GLN 844 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 2x5yA1 VAL 845 H -0.07 0.50 0.33 -0.55 8.24 8.45 2x5yA1 VAL 845 HA -0.03 0.36 1.01 -0.75 4.13 4.71 2x5yA1 VAL 845 HB -0.32 0.01 -0.01 -0.04 2.12 1.76 2x5yA1 VAL 845 HG13 -0.27 0.01 -0.30 -0.04 0.97 0.37 2x5yA1 VAL 845 HG23 -0.82 0.01 -0.34 -0.04 0.95 -0.24 2x5yA1 LEU 846 H 0.05 0.78 0.21 -0.55 8.37 8.86 2x5yA1 LEU 846 HA -0.05 0.10 0.68 -0.75 4.35 4.32 2x5yA1 LEU 846 HB2 -0.06 0.00 0.17 -0.04 1.64 1.70 2x5yA1 LEU 846 HB3 -0.11 0.01 -0.08 -0.04 1.64 1.43 2x5yA1 LEU 846 HG -0.20 -0.02 -0.21 -0.04 1.64 1.17 2x5yA1 LEU 846 HD13 -0.57 0.04 -0.14 -0.04 0.93 0.22 2x5yA1 LEU 846 HD23 -0.28 0.02 -0.39 -0.04 0.89 0.19 2x5yA1 VAL 847 H -0.07 0.20 0.05 -0.55 8.24 7.87 2x5yA1 VAL 847 HA 0.03 0.16 0.48 -0.75 4.13 4.04 2x5yA1 VAL 847 HB 0.11 -0.02 -0.11 -0.04 2.12 2.06 2x5yA1 VAL 847 HG13 -0.64 0.00 -0.21 -0.04 0.97 0.08 2x5yA1 VAL 847 HG23 0.02 0.06 -0.10 -0.04 0.95 0.89 2x5yA1 GLY 848 H 0.03 -0.02 -0.10 -0.55 8.43 7.79 2x5yA1 GLY 848 HA2 0.02 0.08 0.23 -0.51 4.01 3.83 2x5yA1 GLY 848 HA3 0.04 0.05 0.33 -0.51 4.01 3.93 2x5yA1 LYS 849 H 0.01 0.14 0.19 -0.55 8.42 8.21 2x5yA1 LYS 849 HA -0.12 0.08 0.71 -0.75 4.32 4.24 2x5yA1 LYS 849 HB2 -0.15 0.05 0.32 -0.04 1.87 2.05 2x5yA1 LYS 849 HB3 -0.14 0.04 0.10 -0.04 1.79 1.74 2x5yA1 LYS 849 HG2 -0.13 -0.02 0.06 -0.04 1.46 1.33 2x5yA1 LYS 849 HG3 -0.11 -0.05 0.08 -0.04 1.46 1.35 2x5yA1 LYS 849 HD2 -0.17 -0.05 0.06 -0.04 1.69 1.49 2x5yA1 LYS 849 HD3 -0.25 0.12 0.13 -0.04 1.68 1.64 2x5yA1 LYS 849 HE2 -0.44 -0.03 0.04 -0.04 2.99 2.52 2x5yA1 LYS 849 HE3 -0.23 -0.07 0.04 -0.04 2.99 2.68 2x5yA1 PHE 850 H -0.51 0.15 0.19 -0.55 8.34 7.63 2x5yA1 PHE 850 HA 0.21 0.37 1.04 -0.75 4.62 5.47 2x5yA1 PHE 850 HB2 0.06 -0.08 -0.22 -0.04 3.15 2.86 2x5yA1 PHE 850 HB3 0.19 0.05 -0.26 -0.04 3.06 3.00 2x5yA1 PHE 850 HD2 0.10 0.04 -0.22 -0.04 7.28 7.15 2x5yA1 PHE 850 HE2 0.08 0.05 0.03 -0.04 7.38 7.50 2x5yA1 PHE 850 HZ 0.10 0.02 0.02 -0.04 7.32 7.41 2x5yA1 ILE 851 H 0.12 0.48 0.34 -0.55 8.25 8.64 2x5yA1 ILE 851 HA -0.10 0.08 0.78 -0.75 4.18 4.18 2x5yA1 ILE 851 HB -1.44 0.06 -0.17 -0.04 1.89 0.29 2x5yA1 ILE 851 HG12 -0.19 0.16 0.04 -0.04 1.49 1.46 2x5yA1 ILE 851 HG13 -0.25 -0.12 0.17 -0.04 1.21 0.97 2x5yA1 ILE 851 HG23 -0.30 0.05 -0.06 -0.04 0.93 0.58 2x5yA1 ILE 851 HD13 -0.51 0.00 -0.00 -0.04 0.88 0.33 2x5yA1 GLU 852 H -0.05 0.09 0.13 -0.55 8.60 8.22 2x5yA1 GLU 852 HA -0.08 0.11 0.48 -0.75 4.29 4.04 2x5yA1 GLU 852 HB2 -0.03 -0.04 0.13 -0.04 2.09 2.12 2x5yA1 GLU 852 HB3 -0.02 0.19 0.02 -0.04 1.99 2.14 2x5yA1 GLU 852 HG2 -0.03 0.05 0.07 -0.04 2.34 2.39 2x5yA1 GLU 852 HG3 -0.07 0.01 -0.13 -0.04 2.34 2.11 2x5yA1 GLY 853 H -0.04 0.39 0.34 -0.55 8.43 8.58 2x5yA1 GLY 853 HA2 0.19 0.12 0.55 -0.51 4.01 4.35 2x5yA1 GLY 853 HA3 0.17 0.14 0.44 -0.51 4.01 4.24 2x5yA1 ASN 854 H -0.16 0.39 -0.07 -0.55 8.53 8.14 2x5yA1 ASN 854 HA -0.18 0.17 0.75 -0.75 4.76 4.76 2x5yA1 ASN 854 HB2 -0.65 0.17 -0.31 -0.04 2.88 2.05 2x5yA1 ASN 854 HB3 -2.09 -0.02 -0.06 -0.04 2.79 0.57 2x5yA1 ASN 854 HD21 -0.11 0.00 -0.02 -0.04 7.03 6.86 2x5yA1 ASN 854 HD22 -0.18 0.08 -0.05 -0.04 7.74 7.55 2x5yA1 ILE 855 H -0.09 0.25 0.06 -0.55 8.25 7.91 2x5yA1 ILE 855 HA 0.01 -0.07 -0.00 -0.75 4.18 3.36 2x5yA1 ILE 855 HB -0.03 -0.01 0.05 -0.04 1.89 1.85 2x5yA1 ILE 855 HG12 -0.04 -0.01 -0.21 -0.04 1.49 1.18 2x5yA1 ILE 855 HG13 -0.05 0.02 0.05 -0.04 1.21 1.19 2x5yA1 ILE 855 HG23 0.00 0.00 -0.06 -0.04 0.93 0.84 2x5yA1 ILE 855 HD13 -0.04 -0.01 0.07 -0.04 0.88 0.86 2x5yA1 THR 856 H -0.11 0.04 -0.40 -0.55 8.28 7.26 2x5yA1 THR 856 HA 0.05 0.18 0.53 -0.75 4.39 4.40 2x5yA1 THR 856 HB 0.07 0.02 0.10 -0.04 4.32 4.47 2x5yA1 THR 856 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 2x5yA1 TYR 857 H 0.06 0.44 -0.40 -0.55 8.29 7.83 2x5yA1 TYR 857 HA -0.02 0.11 0.59 -0.75 4.56 4.48 2x5yA1 TYR 857 HB2 0.10 0.02 0.09 -0.04 3.06 3.22 2x5yA1 TYR 857 HB3 -0.14 0.10 -0.07 -0.04 2.98 2.83 2x5yA1 TYR 857 HD2 0.01 0.00 -0.16 -0.04 7.15 6.96 2x5yA1 TYR 857 HE2 -0.03 0.09 -0.04 -0.04 6.85 6.83 2x5yA1 THR 858 H 0.04 0.19 0.21 -0.55 8.28 8.18 2x5yA1 THR 858 HA 0.23 0.15 0.83 -0.75 4.39 4.85 2x5yA1 THR 858 HB 0.12 0.02 0.20 -0.04 4.32 4.61 2x5yA1 THR 858 HG23 0.12 0.02 -0.08 -0.04 1.22 1.24 2x5yA1 SER 859 H -0.31 0.21 0.11 -0.55 8.46 7.92 2x5yA1 SER 859 HA -0.99 0.00 0.35 -0.75 4.49 3.09 2x5yA1 SER 859 HB2 -0.21 0.00 0.05 -0.04 3.95 3.75 2x5yA1 SER 859 HB3 -0.13 0.00 0.01 -0.04 3.93 3.76 2x5yA1 PRO 860 HA -0.37 0.08 0.40 -0.51 4.44 4.04 2x5yA1 PRO 860 HB2 0.03 0.33 -0.27 -0.04 2.28 2.33 2x5yA1 PRO 860 HB3 0.06 0.01 -0.20 -0.04 2.02 1.85 2x5yA1 PRO 860 HG2 0.10 0.12 -0.30 -0.04 2.03 1.90 2x5yA1 PRO 860 HG3 0.16 -0.04 -0.27 -0.04 2.03 1.83 2x5yA1 PRO 860 HD2 -0.15 0.16 0.09 -0.04 3.68 3.74 2x5yA1 PRO 860 HD3 -0.44 0.01 0.08 -0.04 3.65 3.26 2x5yA1 PRO 861 HA -0.16 0.07 0.49 -0.51 4.44 4.32 2x5yA1 PRO 861 HB2 0.13 0.09 -0.09 -0.04 2.28 2.36 2x5yA1 PRO 861 HB3 -0.08 0.01 0.09 -0.04 2.02 2.00 2x5yA1 PRO 861 HG2 -0.22 0.04 0.02 -0.04 2.03 1.82 2x5yA1 PRO 861 HG3 -0.56 0.01 0.04 -0.04 2.03 1.49 2x5yA1 PRO 861 HD2 -0.15 0.10 0.09 -0.04 3.68 3.68 2x5yA1 PRO 861 HD3 -0.50 0.08 0.16 -0.04 3.65 3.35 2x5yA1 PRO 862 HA -0.02 0.05 0.34 -0.51 4.44 4.30 2x5yA1 PRO 862 HB2 -0.01 0.04 0.00 -0.04 2.28 2.26 2x5yA1 PRO 862 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 2x5yA1 PRO 862 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 2x5yA1 PRO 862 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 2x5yA1 PRO 862 HD2 -0.00 0.08 0.19 -0.04 3.68 3.90 2x5yA1 PRO 862 HD3 -0.05 0.14 0.20 -0.04 3.65 3.89 2x5yA1 GLN 863 H -0.07 0.12 0.17 -0.55 8.47 8.15 2x5yA1 GLN 863 HA -0.16 -0.01 0.35 -0.75 4.36 3.79 2x5yA1 GLN 863 HB2 -0.46 0.16 0.19 -0.04 2.15 2.00 2x5yA1 GLN 863 HB3 -0.32 -0.04 0.19 -0.04 2.02 1.80 2x5yA1 GLN 863 HG2 -0.10 -0.12 -0.43 -0.04 2.40 1.70 2x5yA1 GLN 863 HG3 -0.13 0.01 -0.10 -0.04 2.39 2.13 2x5yA1 GLN 863 HE21 -0.10 -0.01 0.02 -0.04 6.97 6.84 2x5yA1 GLN 863 HE22 -0.17 0.01 0.04 -0.04 7.69 7.53 2x5yA1 PHE 864 H 0.05 0.50 -0.33 -0.55 8.34 8.00 2x5yA1 PHE 864 HA -0.01 0.11 0.85 -0.75 4.62 4.82 2x5yA1 PHE 864 HB2 -0.04 0.09 -0.05 -0.04 3.15 3.11 2x5yA1 PHE 864 HB3 0.03 0.02 0.07 -0.04 3.06 3.14 2x5yA1 PHE 864 HD2 -0.03 0.03 -0.49 -0.04 7.28 6.75 2x5yA1 PHE 864 HE2 -0.05 -0.00 -0.11 -0.04 7.38 7.18 2x5yA1 PHE 864 HZ -0.03 -0.06 -0.06 -0.04 7.32 7.13 2x5yA1 ASP 865 H 0.20 0.78 0.37 -0.55 8.40 9.20 2x5yA1 ASP 865 HA 0.10 0.13 0.88 -0.75 4.63 4.99 2x5yA1 ASP 865 HB2 0.11 0.25 -0.03 -0.04 2.71 3.00 2x5yA1 ASP 865 HB3 0.07 -0.05 -0.02 -0.04 2.70 2.66 2x5yA1 SER 866 H 0.27 0.34 0.26 -0.55 8.46 8.78 2x5yA1 SER 866 HA 0.32 0.10 0.64 -0.75 4.49 4.79 2x5yA1 SER 866 HB2 0.22 -0.04 0.07 -0.04 3.95 4.16 2x5yA1 SER 866 HB3 0.19 0.10 -0.10 -0.04 3.93 4.08 2x5yA1 CYS 867 H 0.22 0.48 0.32 -0.55 8.50 8.97 2x5yA1 CYS 867 HA 0.13 0.31 1.06 -0.75 4.58 5.33 2x5yA1 CYS 867 HB2 0.26 -0.04 0.08 -0.04 2.97 3.23 2x5yA1 CYS 867 HB3 0.15 -0.02 0.13 -0.04 2.97 3.19 2x5yA1 VAL 868 H -0.08 0.51 0.26 -0.55 8.24 8.38 2x5yA1 VAL 868 HA -0.44 0.37 1.03 -0.75 4.13 4.33 2x5yA1 VAL 868 HB -0.54 -0.21 0.10 -0.04 2.12 1.44 2x5yA1 VAL 868 HG13 -0.76 0.04 -0.23 -0.04 0.97 -0.02 2x5yA1 VAL 868 HG23 -0.05 0.01 -0.55 -0.04 0.95 0.32 2x5yA1 ASP 869 H -0.63 0.17 0.25 -0.55 8.40 7.64 2x5yA1 ASP 869 HA -1.17 0.16 0.72 -0.75 4.63 3.59 2x5yA1 ASP 869 HB2 -0.26 0.08 0.05 -0.04 2.71 2.53 2x5yA1 ASP 869 HB3 -0.68 0.03 0.12 -0.04 2.70 2.13 2x5yA1 THR 870 H -0.30 0.16 0.01 -0.55 8.28 7.59 2x5yA1 THR 870 HA -0.09 0.18 0.56 -0.75 4.39 4.28 2x5yA1 THR 870 HB -0.07 0.22 -0.06 -0.04 4.32 4.37 2x5yA1 THR 870 HG23 -0.11 -0.04 -0.20 -0.04 1.22 0.82 2x5yA1 ARG 871 H -0.00 0.22 0.08 -0.55 8.46 8.21 2x5yA1 ARG 871 HA 0.21 0.17 0.61 -0.75 4.34 4.57 2x5yA1 ARG 871 HB2 0.05 -0.02 0.11 -0.04 1.90 2.00 2x5yA1 ARG 871 HB3 0.11 0.08 0.05 -0.04 1.80 2.00 2x5yA1 ARG 871 HG2 0.25 0.09 -0.06 -0.04 1.67 1.92 2x5yA1 ARG 871 HG3 0.08 -0.16 -0.05 -0.04 1.67 1.50 2x5yA1 ARG 871 HD2 0.01 0.02 0.06 -0.04 3.22 3.27 2x5yA1 ARG 871 HD3 -0.01 0.28 0.17 -0.04 3.22 3.63 2x5yA1 SER 872 H 0.01 -0.01 -0.19 -0.55 8.46 7.72 2x5yA1 SER 872 HA 0.05 0.00 0.65 -0.75 4.49 4.44 2x5yA1 SER 872 HB2 0.02 0.00 0.04 -0.04 3.95 3.96 2x5yA1 SER 872 HB3 0.00 0.00 -0.04 -0.04 3.93 3.86 2x5yA1 ASN 873 H -0.03 -0.02 -0.41 -0.55 8.53 7.52 2x5yA1 ASN 873 HA -0.01 0.26 0.38 -0.75 4.76 4.64 2x5yA1 ASN 873 HB2 -0.01 0.10 -0.11 -0.04 2.88 2.82 2x5yA1 ASN 873 HB3 -0.03 -0.08 0.04 -0.04 2.79 2.67 2x5yA1 ASN 873 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 2x5yA1 ASN 873 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.66 2x5yA1 PRO 874 HA -0.38 -0.14 0.44 -0.51 4.44 3.86 2x5yA1 PRO 874 HB2 -0.74 -0.00 -0.04 -0.04 2.28 1.44 2x5yA1 PRO 874 HB3 -0.61 0.08 0.08 -0.04 2.02 1.52 2x5yA1 PRO 874 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 2x5yA1 PRO 874 HG3 -0.05 0.12 0.02 -0.04 2.03 2.08 2x5yA1 PRO 874 HD2 0.00 0.15 -0.12 -0.04 3.68 3.67 2x5yA1 PRO 874 HD3 0.01 0.19 -0.34 -0.04 3.65 3.47 2x5yA1 SER 875 H -0.37 -0.07 0.33 -0.55 8.46 7.79 2x5yA1 SER 875 HA -0.12 0.00 0.89 -0.75 4.49 4.50 2x5yA1 SER 875 HB2 -0.19 0.00 0.12 -0.04 3.95 3.84 2x5yA1 SER 875 HB3 -0.13 0.00 0.19 -0.04 3.93 3.95 2x5yA1 VAL 876 H -0.53 0.05 0.27 -0.55 8.24 7.48 2x5yA1 VAL 876 HA -0.18 0.37 0.92 -0.75 4.13 4.48 2x5yA1 VAL 876 HB -0.33 -0.14 0.10 -0.04 2.12 1.71 2x5yA1 VAL 876 HG13 -0.01 0.03 -0.20 -0.04 0.97 0.76 2x5yA1 VAL 876 HG23 -0.59 -0.00 -0.18 -0.04 0.95 0.14 2x5yA1 PHE 877 H 0.10 0.73 0.27 -0.55 8.34 8.89 2x5yA1 PHE 877 HA -0.16 0.29 0.97 -0.75 4.62 4.97 2x5yA1 PHE 877 HB2 -0.00 -0.05 0.01 -0.04 3.15 3.06 2x5yA1 PHE 877 HB3 -0.05 0.08 -0.13 -0.04 3.06 2.91 2x5yA1 PHE 877 HD2 -0.13 0.03 -0.26 -0.04 7.28 6.88 2x5yA1 PHE 877 HE2 -0.52 0.04 -0.20 -0.04 7.38 6.66 2x5yA1 PHE 877 HZ -0.31 0.07 -0.13 -0.04 7.32 6.92 2x5yA1 VAL 878 H -0.08 0.84 0.30 -0.55 8.24 8.75 2x5yA1 VAL 878 HA -0.36 0.33 0.78 -0.75 4.13 4.12 2x5yA1 VAL 878 HB -0.22 -0.03 -0.00 -0.04 2.12 1.83 2x5yA1 VAL 878 HG13 -0.84 0.01 -0.47 -0.04 0.97 -0.37 2x5yA1 VAL 878 HG23 -0.85 -0.02 -0.33 -0.04 0.95 -0.29 2x5yA1 ILE 879 H -0.20 0.55 0.30 -0.55 8.25 8.35 2x5yA1 ILE 879 HA 0.05 0.23 0.86 -0.75 4.18 4.55 2x5yA1 ILE 879 HB 0.19 -0.05 0.05 -0.04 1.89 2.04 2x5yA1 ILE 879 HG12 0.20 0.01 -0.34 -0.04 1.49 1.31 2x5yA1 ILE 879 HG13 0.01 -0.03 -0.17 -0.04 1.21 0.98 2x5yA1 ILE 879 HG23 0.09 -0.01 -0.08 -0.04 0.93 0.89 2x5yA1 ILE 879 HD13 0.06 0.06 -0.18 -0.04 0.88 0.78 2x5yA1 PHE 880 H 0.26 0.27 0.19 -0.55 8.34 8.51 2x5yA1 PHE 880 HA 0.03 0.15 0.81 -0.75 4.62 4.85 2x5yA1 PHE 880 HB2 0.04 0.05 0.05 -0.04 3.15 3.25 2x5yA1 PHE 880 HB3 0.04 0.14 0.16 -0.04 3.06 3.35 2x5yA1 PHE 880 HD2 0.04 0.21 -0.24 -0.04 7.28 7.25 2x5yA1 PHE 880 HE2 0.07 -0.00 -0.46 -0.04 7.38 6.95 2x5yA1 PHE 880 HZ 0.11 0.10 -0.28 -0.04 7.32 7.21 2x5yA1 GLN 881 H 0.14 0.18 0.04 -0.55 8.47 8.28 2x5yA1 GLN 881 HA 0.12 0.20 0.87 -0.75 4.36 4.79 2x5yA1 GLN 881 HB2 0.11 0.04 0.06 -0.04 2.15 2.33 2x5yA1 GLN 881 HB3 0.10 -0.14 -0.04 -0.04 2.02 1.90 2x5yA1 GLN 881 HG2 0.10 0.04 0.05 -0.04 2.40 2.54 2x5yA1 GLN 881 HG3 0.13 0.05 -0.25 -0.04 2.39 2.27 2x5yA1 GLN 881 HE21 0.07 0.08 -0.03 -0.04 6.97 7.04 2x5yA1 GLN 881 HE22 0.08 -0.14 -0.04 -0.04 7.69 7.55 2x5yA1 LYS 882 H 0.10 0.23 0.15 -0.55 8.42 8.35 2x5yA1 LYS 882 HA 0.13 0.11 0.32 -0.75 4.32 4.12 2x5yA1 LYS 882 HB2 0.10 -0.03 0.13 -0.04 1.87 2.03 2x5yA1 LYS 882 HB3 0.11 0.05 0.02 -0.04 1.79 1.93 2x5yA1 LYS 882 HG2 0.11 0.19 0.07 -0.04 1.46 1.79 2x5yA1 LYS 882 HG3 0.10 -0.08 0.09 -0.04 1.46 1.52 2x5yA1 LYS 882 HD2 0.08 -0.06 0.04 -0.04 1.69 1.71 2x5yA1 LYS 882 HD3 0.07 0.10 0.05 -0.04 1.68 1.86 2x5yA1 LYS 882 HE2 0.07 0.04 -0.02 -0.04 2.99 3.03 2x5yA1 LYS 882 HE3 0.09 0.16 -0.21 -0.04 2.99 2.98 2x5yA1 ASP 883 H 0.11 0.07 -0.16 -0.55 8.40 7.87 2x5yA1 ASP 883 HA 0.17 0.00 0.34 -0.75 4.63 4.39 2x5yA1 ASP 883 HB2 0.10 0.00 0.00 -0.04 2.71 2.78 2x5yA1 ASP 883 HB3 0.12 0.00 0.02 -0.04 2.70 2.81 2x5yA1 GLN 884 H 0.12 0.27 -0.53 -0.55 8.47 7.78 2x5yA1 GLN 884 HA 0.04 0.14 0.73 -0.75 4.36 4.51 2x5yA1 GLN 884 HB2 0.08 0.07 0.08 -0.04 2.15 2.34 2x5yA1 GLN 884 HB3 0.04 0.07 0.20 -0.04 2.02 2.29 2x5yA1 GLN 884 HG2 0.01 0.02 -0.02 -0.04 2.40 2.37 2x5yA1 GLN 884 HG3 0.06 -0.16 -0.09 -0.04 2.39 2.16 2x5yA1 GLN 884 HE21 0.10 0.38 0.12 -0.04 6.97 7.53 2x5yA1 GLN 884 HE22 0.05 0.28 0.13 -0.04 7.69 8.11 2x5yA1 VAL 885 H 0.24 0.47 -0.27 -0.55 8.24 8.13 2x5yA1 VAL 885 HA 0.07 0.28 1.00 -0.75 4.13 4.72 2x5yA1 VAL 885 HB 0.16 0.06 0.07 -0.04 2.12 2.37 2x5yA1 VAL 885 HG13 0.02 -0.04 -0.22 -0.04 0.97 0.69 2x5yA1 VAL 885 HG23 -0.00 -0.01 -0.25 -0.04 0.95 0.64 2x5yA1 TYR 886 H -0.21 0.65 0.21 -0.55 8.29 8.38 2x5yA1 TYR 886 HA -0.15 0.21 0.75 -0.75 4.56 4.63 2x5yA1 TYR 886 HB2 -0.95 0.06 -0.09 -0.04 3.06 2.05 2x5yA1 TYR 886 HB3 -0.92 -0.13 0.12 -0.04 2.98 2.01 2x5yA1 TYR 886 HD2 -0.21 -0.04 -0.14 -0.04 7.15 6.71 2x5yA1 TYR 886 HE2 -0.10 0.01 0.05 -0.04 6.85 6.77 2x5yA1 PRO 887 HA 0.02 0.01 0.59 -0.51 4.44 4.55 2x5yA1 PRO 887 HB2 -0.27 0.02 -0.07 -0.04 2.28 1.93 2x5yA1 PRO 887 HB3 -0.22 -0.01 -0.06 -0.04 2.02 1.69 2x5yA1 PRO 887 HG2 -0.35 0.20 -0.01 -0.04 2.03 1.83 2x5yA1 PRO 887 HG3 -0.32 -0.06 -0.02 -0.04 2.03 1.59 2x5yA1 PRO 887 HD2 -0.42 0.10 0.13 -0.04 3.68 3.45 2x5yA1 PRO 887 HD3 -0.08 0.23 0.03 -0.04 3.65 3.78 2x5yA1 GLN 888 H -0.06 0.47 0.52 -0.55 8.47 8.86 2x5yA1 GLN 888 HA -0.42 0.24 0.93 -0.75 4.36 4.35 2x5yA1 GLN 888 HB2 -0.21 -0.02 -0.03 -0.04 2.15 1.86 2x5yA1 GLN 888 HB3 -0.25 0.05 0.04 -0.04 2.02 1.82 2x5yA1 GLN 888 HG2 -0.35 -0.03 -0.08 -0.04 2.40 1.90 2x5yA1 GLN 888 HG3 -1.53 -0.03 -0.16 -0.04 2.39 0.63 2x5yA1 GLN 888 HE21 0.01 0.05 0.13 -0.04 6.97 7.11 2x5yA1 GLN 888 HE22 -0.40 -0.13 0.26 -0.04 7.69 7.38 2x5yA1 TYR 889 H 0.02 0.50 0.46 -0.55 8.29 8.72 2x5yA1 TYR 889 HA -0.05 0.31 1.09 -0.75 4.56 5.15 2x5yA1 TYR 889 HB2 -0.02 -0.08 0.02 -0.04 3.06 2.94 2x5yA1 TYR 889 HB3 -0.06 0.04 0.01 -0.04 2.98 2.93 2x5yA1 TYR 889 HD2 -0.02 -0.00 -0.10 -0.04 7.15 6.99 2x5yA1 TYR 889 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.72 2x5yA1 VAL 890 H -0.01 0.63 0.32 -0.55 8.24 8.63 2x5yA1 VAL 890 HA -0.33 0.21 0.89 -0.75 4.13 4.15 2x5yA1 VAL 890 HB -0.19 -0.06 0.04 -0.04 2.12 1.86 2x5yA1 VAL 890 HG13 -0.33 -0.00 -0.26 -0.04 0.97 0.34 2x5yA1 VAL 890 HG23 -0.73 -0.00 -0.21 -0.04 0.95 -0.03 2x5yA1 ILE 891 H -0.08 0.67 0.23 -0.55 8.25 8.52 2x5yA1 ILE 891 HA -0.12 0.24 1.02 -0.75 4.18 4.57 2x5yA1 ILE 891 HB -0.13 -0.01 0.17 -0.04 1.89 1.88 2x5yA1 ILE 891 HG12 -0.25 -0.00 -0.09 -0.04 1.49 1.10 2x5yA1 ILE 891 HG13 -0.06 -0.07 -0.22 -0.04 1.21 0.82 2x5yA1 ILE 891 HG23 -0.60 -0.00 -0.18 -0.04 0.93 0.11 2x5yA1 ILE 891 HD13 -0.16 -0.00 -0.12 -0.04 0.88 0.56 2x5yA1 GLU 892 H -0.04 0.60 0.36 -0.55 8.60 8.96 2x5yA1 GLU 892 HA 0.01 0.18 0.93 -0.75 4.29 4.66 2x5yA1 GLU 892 HB2 -0.01 -0.09 0.17 -0.04 2.09 2.12 2x5yA1 GLU 892 HB3 -0.02 0.08 0.03 -0.04 1.99 2.04 2x5yA1 GLU 892 HG2 -0.04 -0.08 -0.18 -0.04 2.34 2.01 2x5yA1 GLU 892 HG3 -0.02 -0.00 -0.07 -0.04 2.34 2.21 2x5yA1 TYR 893 H -0.13 0.41 0.25 -0.55 8.29 8.27 2x5yA1 TYR 893 HA 0.01 0.07 0.98 -0.75 4.56 4.86 2x5yA1 TYR 893 HB2 0.13 0.14 -0.03 -0.04 3.06 3.27 2x5yA1 TYR 893 HB3 -0.19 -0.06 -0.34 -0.04 2.98 2.35 2x5yA1 TYR 893 HD2 0.06 0.01 -0.28 -0.04 7.15 6.90 2x5yA1 TYR 893 HE2 -0.17 -0.04 -0.22 -0.04 6.85 6.38 2x5yA1 THR 894 H 0.26 0.66 0.34 -0.55 8.28 8.99 2x5yA1 THR 894 HA 0.08 0.13 0.77 -0.75 4.39 4.61 2x5yA1 THR 894 HB 0.06 -0.01 0.14 -0.04 4.32 4.46 2x5yA1 THR 894 HG23 0.01 -0.02 -0.17 -0.04 1.22 1.00 2x5yA1 GLU 895 H 0.14 0.10 0.16 -0.55 8.60 8.45 2x5yA1 GLU 895 HA -0.15 0.14 0.61 -0.75 4.29 4.14 2x5yA1 GLU 895 HB2 0.00 -0.02 0.08 -0.04 2.09 2.12 2x5yA1 GLU 895 HB3 -0.11 0.02 0.06 -0.04 1.99 1.92 2x5yA1 GLU 895 HG2 0.04 0.04 0.07 -0.04 2.34 2.45 2x5yA1 GLU 895 HG3 0.13 -0.05 0.11 -0.04 2.34 2.48 2x5yA1 ASP 896 H -0.25 0.68 0.19 -0.55 8.40 8.47 2x5yA1 ASP 896 HA -0.03 0.16 0.43 -0.75 4.63 4.43 2x5yA1 ASP 896 HB2 0.03 -0.04 -0.42 -0.04 2.71 2.24 2x5yA1 ASP 896 HB3 -0.03 0.06 -0.38 -0.04 2.70 2.30