============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 14 0.840 -11.279 73.623 11.825 -99.200 -91.000 TYR 17 0.840 -23.308 70.899 13.565 -99.200 -91.000 TRP 43 1.040 -2.093 61.712 -0.012 -99.200 -91.000 TRP6 43 1.020 -3.256 59.894 -0.974 -99.200 -91.000 PHE 50 1.000 -2.214 58.155 -7.889 -99.200 -91.000 TYR 64 0.840 -13.714 53.031 -11.061 -99.200 -91.000 TRP 66 1.040 -15.787 58.320 -3.754 -99.200 -91.000 TRP6 66 1.020 -17.231 59.616 -2.402 -99.200 -91.000 PHE 72 1.000 -7.147 52.674 6.575 -99.200 -91.000 TRP 76 1.040 -4.671 58.532 11.692 -99.200 -91.000 TRP6 76 1.020 -3.276 56.880 12.655 -99.200 -91.000 TYR 79 0.840 -5.540 54.119 16.961 -99.200 -91.000 HIS 81 0.900 -7.534 64.186 16.821 -99.200 -91.000 PHE 86 1.000 -17.117 59.963 22.272 -99.200 -91.000 TYR 88 0.840 -11.552 64.621 15.895 -99.200 -91.000 PHE 89 1.000 -18.427 61.624 10.502 -99.200 -91.000 PHE 95 1.000 -22.065 62.708 13.067 -99.200 -91.000 HIS 101 0.900 -29.750 56.108 17.345 -99.200 -91.000 TYR 106 0.840 -26.759 53.241 16.168 -99.200 -91.000 HIS 113 0.900 -17.473 52.948 17.723 -99.200 -91.000 PHE 119 1.000 -7.712 52.232 11.977 -99.200 -91.000 PHE 126 1.000 0.944 59.918 10.720 -99.200 -91.000 TYR 129 0.840 -4.104 56.956 8.260 -99.200 -91.000 PHE 152 1.000 -3.280 49.413 -9.788 -99.200 -91.000 TYR 159 0.840 3.331 53.464 -2.190 -99.200 -91.000 TRP 169 1.040 3.018 35.483 6.825 -99.200 -91.000 TRP6 169 1.020 1.046 34.849 7.961 -99.200 -91.000 PHE 172 1.000 1.653 42.027 4.235 -99.200 -91.000 TYR 173 0.840 -4.180 36.564 7.977 -99.200 -91.000 HIS 183 0.900 -11.556 46.568 -1.300 -99.200 -91.000 PHE 192 1.000 -27.550 56.115 3.726 -99.200 -91.000 PHE 194 1.000 -23.236 54.680 -5.943 -99.200 -91.000 TYR 195 0.840 -32.683 55.886 -0.457 -99.200 -91.000 PHE 197 1.000 -26.246 62.211 -7.271 -99.200 -91.000 HIS 201 0.900 -33.397 63.501 -7.701 -99.200 -91.000 PHE 207 1.000 -25.836 63.935 -2.607 -99.200 -91.000 TYR 231 0.840 -11.883 41.378 -2.057 -99.200 -91.000 PHE 232 1.000 -3.317 43.533 0.190 -99.200 -91.000 HIS 233 0.900 -5.016 37.881 3.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oaxA1 PRO 738 HA -0.01 0.04 0.22 -0.51 4.44 4.18 2oaxA1 PRO 738 HB2 -0.03 -0.06 0.08 -0.04 2.28 2.23 2oaxA1 PRO 738 HB3 -0.07 0.07 0.02 -0.04 2.02 1.99 2oaxA1 PRO 738 HG2 -0.05 0.05 0.04 -0.04 2.03 2.04 2oaxA1 PRO 738 HG3 -0.06 0.04 0.04 -0.04 2.03 2.01 2oaxA1 PRO 738 HD2 -0.02 -0.05 0.09 -0.04 3.68 3.66 2oaxA1 PRO 738 HD3 -0.02 0.06 0.05 -0.04 3.65 3.69 2oaxA1 VAL 739 H -0.01 0.20 0.11 -0.55 8.24 7.98 2oaxA1 VAL 739 HA -0.03 0.11 0.42 -0.75 4.13 3.88 2oaxA1 VAL 739 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 2oaxA1 VAL 739 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.85 2oaxA1 VAL 739 HG23 -0.02 0.03 0.06 -0.04 0.95 0.99 2oaxA1 MET 740 H -0.00 0.11 -0.07 -0.55 8.47 7.96 2oaxA1 MET 740 HA 0.02 0.08 0.38 -0.75 4.52 4.24 2oaxA1 MET 740 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 2oaxA1 MET 740 HB3 0.01 -0.04 0.09 -0.04 2.03 2.04 2oaxA1 MET 740 HG2 0.01 0.01 -0.04 -0.04 2.63 2.58 2oaxA1 MET 740 HG3 0.02 0.05 -0.30 -0.04 2.56 2.29 2oaxA1 MET 740 HE3 0.02 -0.00 0.00 -0.04 2.10 2.08 2oaxA1 VAL 741 H 0.01 0.08 -0.25 -0.55 8.24 7.52 2oaxA1 VAL 741 HA 0.02 0.05 0.32 -0.75 4.13 3.76 2oaxA1 VAL 741 HB 0.01 0.08 0.10 -0.04 2.12 2.27 2oaxA1 VAL 741 HG13 0.01 0.02 -0.08 -0.04 0.97 0.88 2oaxA1 VAL 741 HG23 0.00 -0.02 0.04 -0.04 0.95 0.93 2oaxA1 LEU 742 H 0.01 0.54 -0.14 -0.55 8.37 8.23 2oaxA1 LEU 742 HA 0.05 0.06 0.36 -0.75 4.35 4.07 2oaxA1 LEU 742 HB2 -0.05 0.04 0.14 -0.04 1.64 1.73 2oaxA1 LEU 742 HB3 -0.05 -0.05 -0.04 -0.04 1.64 1.45 2oaxA1 LEU 742 HG 0.05 0.17 0.06 -0.04 1.64 1.88 2oaxA1 LEU 742 HD13 0.07 -0.04 -0.19 -0.04 0.93 0.73 2oaxA1 LEU 742 HD23 0.05 0.00 -0.01 -0.04 0.89 0.90 2oaxA1 GLU 743 H -0.03 0.51 -0.17 -0.55 8.60 8.36 2oaxA1 GLU 743 HA -0.10 0.03 0.46 -0.75 4.29 3.93 2oaxA1 GLU 743 HB2 0.05 0.08 0.11 -0.04 2.09 2.28 2oaxA1 GLU 743 HB3 0.19 -0.05 0.05 -0.04 1.99 2.14 2oaxA1 GLU 743 HG2 -0.54 -0.05 -0.04 -0.04 2.34 1.66 2oaxA1 GLU 743 HG3 -0.14 0.27 0.08 -0.04 2.34 2.52 2oaxA1 ASN 744 H 0.05 0.37 -0.21 -0.55 8.53 8.19 2oaxA1 ASN 744 HA 0.09 0.03 0.51 -0.75 4.76 4.63 2oaxA1 ASN 744 HB2 0.05 0.05 0.12 -0.04 2.88 3.06 2oaxA1 ASN 744 HB3 0.06 0.05 -0.01 -0.04 2.79 2.85 2oaxA1 ASN 744 HD21 0.05 -0.06 0.01 -0.04 7.03 6.99 2oaxA1 ASN 744 HD22 0.06 0.06 -0.07 -0.04 7.74 7.75 2oaxA1 ILE 745 H 0.09 0.45 -0.12 -0.55 8.25 8.12 2oaxA1 ILE 745 HA 0.12 0.13 0.70 -0.75 4.18 4.39 2oaxA1 ILE 745 HB 0.14 -0.04 0.11 -0.04 1.89 2.06 2oaxA1 ILE 745 HG12 0.09 0.14 0.00 -0.04 1.49 1.67 2oaxA1 ILE 745 HG13 0.28 0.04 -0.22 -0.04 1.21 1.27 2oaxA1 ILE 745 HG23 0.05 0.03 -0.03 -0.04 0.93 0.93 2oaxA1 ILE 745 HD13 -0.12 0.01 -0.15 -0.04 0.88 0.58 2oaxA1 GLU 746 H 0.15 0.17 -0.56 -0.55 8.60 7.81 2oaxA1 GLU 746 HA 0.11 -0.01 0.39 -0.75 4.29 4.03 2oaxA1 GLU 746 HB2 0.13 0.00 0.12 -0.04 2.09 2.30 2oaxA1 GLU 746 HB3 0.21 0.05 0.05 -0.04 1.99 2.25 2oaxA1 GLU 746 HG2 0.35 -0.10 -0.01 -0.04 2.34 2.54 2oaxA1 GLU 746 HG3 0.15 0.17 -0.07 -0.04 2.34 2.55 2oaxA1 PRO 747 HA 0.10 0.06 0.45 -0.51 4.44 4.53 2oaxA1 PRO 747 HB2 0.05 0.08 0.03 -0.04 2.28 2.39 2oaxA1 PRO 747 HB3 0.03 0.01 0.08 -0.04 2.02 2.09 2oaxA1 PRO 747 HG2 0.03 0.01 -0.01 -0.04 2.03 2.01 2oaxA1 PRO 747 HG3 -0.10 -0.01 0.01 -0.04 2.03 1.88 2oaxA1 PRO 747 HD2 -0.05 0.02 0.18 -0.04 3.68 3.79 2oaxA1 PRO 747 HD3 -0.22 0.14 0.17 -0.04 3.65 3.70 2oaxA1 GLU 748 H 0.08 0.04 0.13 -0.55 8.60 8.31 2oaxA1 GLU 748 HA 0.09 0.15 0.60 -0.75 4.29 4.38 2oaxA1 GLU 748 HB2 0.08 -0.00 0.05 -0.04 2.09 2.17 2oaxA1 GLU 748 HB3 0.08 -0.07 0.14 -0.04 1.99 2.10 2oaxA1 GLU 748 HG2 0.09 0.12 -0.04 -0.04 2.34 2.46 2oaxA1 GLU 748 HG3 0.08 -0.00 0.04 -0.04 2.34 2.42 2oaxA1 ILE 749 H 0.07 0.07 0.13 -0.55 8.25 7.97 2oaxA1 ILE 749 HA 0.02 0.07 0.37 -0.75 4.18 3.89 2oaxA1 ILE 749 HB 0.02 -0.04 0.04 -0.04 1.89 1.87 2oaxA1 ILE 749 HG12 0.02 -0.00 0.04 -0.04 1.49 1.50 2oaxA1 ILE 749 HG13 0.05 0.07 0.07 -0.04 1.21 1.35 2oaxA1 ILE 749 HG23 -0.26 -0.00 -0.08 -0.04 0.93 0.55 2oaxA1 ILE 749 HD13 0.08 -0.02 0.10 -0.04 0.88 1.00 2oaxA1 VAL 750 H -0.05 0.21 0.20 -0.55 8.24 8.05 2oaxA1 VAL 750 HA 0.08 0.15 0.94 -0.75 4.13 4.55 2oaxA1 VAL 750 HB 0.03 0.00 0.10 -0.04 2.12 2.21 2oaxA1 VAL 750 HG13 0.07 0.02 -0.10 -0.04 0.97 0.91 2oaxA1 VAL 750 HG23 0.06 0.05 -0.13 -0.04 0.95 0.89 2oaxA1 TYR 751 H 0.26 0.18 0.11 -0.55 8.29 8.29 2oaxA1 TYR 751 HA 0.01 0.03 0.71 -0.75 4.56 4.55 2oaxA1 TYR 751 HB2 0.02 0.09 0.07 -0.04 3.06 3.20 2oaxA1 TYR 751 HB3 0.02 -0.18 0.05 -0.04 2.98 2.83 2oaxA1 TYR 751 HD2 0.02 -0.02 -0.01 -0.04 7.15 7.10 2oaxA1 TYR 751 HE2 0.02 0.05 -0.06 -0.04 6.85 6.81 2oaxA1 ALA 752 H 0.10 0.02 0.08 -0.55 8.40 8.06 2oaxA1 ALA 752 HA 0.06 0.23 0.53 -0.75 4.34 4.41 2oaxA1 ALA 752 HB3 0.07 0.02 -0.06 -0.04 1.41 1.39 2oaxA1 GLY 753 H 0.17 -0.04 -0.17 -0.55 8.43 7.85 2oaxA1 GLY 753 HA2 0.07 0.02 0.21 -0.51 4.01 3.79 2oaxA1 GLY 753 HA3 0.05 0.12 0.31 -0.51 4.01 3.99 2oaxA1 TYR 754 H 0.20 -0.11 -0.33 -0.55 8.29 7.50 2oaxA1 TYR 754 HA 0.01 0.07 0.26 -0.75 4.56 4.14 2oaxA1 TYR 754 HB2 0.02 -0.04 -0.01 -0.04 3.06 2.99 2oaxA1 TYR 754 HB3 0.02 0.04 0.08 -0.04 2.98 3.08 2oaxA1 TYR 754 HD2 0.01 -0.04 -0.19 -0.04 7.15 6.90 2oaxA1 TYR 754 HE2 -0.00 -0.05 -0.11 -0.04 6.85 6.65 2oaxA1 ASP 755 H -0.46 0.17 0.09 -0.55 8.40 7.65 2oaxA1 ASP 755 HA -0.05 0.12 0.94 -0.75 4.63 4.88 2oaxA1 ASP 755 HB2 -0.08 0.08 -0.00 -0.04 2.71 2.67 2oaxA1 ASP 755 HB3 -0.15 -0.01 0.19 -0.04 2.70 2.68 2oaxA1 SER 756 H 0.04 0.15 -0.04 -0.55 8.46 8.07 2oaxA1 SER 756 HA -0.06 0.19 0.53 -0.75 4.49 4.39 2oaxA1 SER 756 HB2 0.36 0.00 0.01 -0.04 3.95 4.28 2oaxA1 SER 756 HB3 0.10 0.02 0.09 -0.04 3.93 4.10 2oaxA1 ASP 760 HA 0.04 -0.04 0.17 -0.75 4.63 4.04 2oaxA1 ASP 760 HB2 0.03 -0.05 0.16 -0.04 2.71 2.81 2oaxA1 ASP 760 HB3 0.06 -0.00 0.13 -0.04 2.70 2.85 2oaxA1 THR 761 H -0.00 0.16 0.16 -0.55 8.28 8.05 2oaxA1 THR 761 HA 0.01 0.18 0.68 -0.75 4.39 4.51 2oaxA1 THR 761 HB 0.00 0.11 0.13 -0.04 4.32 4.52 2oaxA1 THR 761 HG23 -0.00 -0.07 0.06 -0.04 1.22 1.17 2oaxA1 ALA 762 H 0.03 0.20 0.20 -0.55 8.40 8.28 2oaxA1 ALA 762 HA 0.05 0.12 0.32 -0.75 4.34 4.08 2oaxA1 ALA 762 HB3 0.06 0.04 0.12 -0.04 1.41 1.59 2oaxA1 GLU 763 H 0.02 0.05 -0.24 -0.55 8.60 7.89 2oaxA1 GLU 763 HA 0.02 0.11 0.36 -0.75 4.29 4.02 2oaxA1 GLU 763 HB2 0.00 -0.03 -0.03 -0.04 2.09 1.99 2oaxA1 GLU 763 HB3 0.01 0.27 0.04 -0.04 1.99 2.26 2oaxA1 GLU 763 HG2 0.02 0.13 0.07 -0.04 2.34 2.52 2oaxA1 GLU 763 HG3 0.02 -0.23 0.07 -0.04 2.34 2.16 2oaxA1 ASN 764 H 0.01 0.09 -0.25 -0.55 8.53 7.83 2oaxA1 ASN 764 HA -0.02 0.05 0.42 -0.75 4.76 4.45 2oaxA1 ASN 764 HB2 -0.00 0.18 0.18 -0.04 2.88 3.20 2oaxA1 ASN 764 HB3 -0.04 0.00 -0.02 -0.04 2.79 2.69 2oaxA1 ASN 764 HD21 -0.04 0.04 0.02 -0.04 7.03 7.02 2oaxA1 ASN 764 HD22 -0.04 -0.02 0.03 -0.04 7.74 7.67 2oaxA1 LEU 765 H 0.05 0.43 -0.11 -0.55 8.37 8.19 2oaxA1 LEU 765 HA 0.14 -0.01 0.28 -0.75 4.35 4.00 2oaxA1 LEU 765 HB2 0.09 0.14 0.07 -0.04 1.64 1.89 2oaxA1 LEU 765 HB3 0.18 -0.02 -0.07 -0.04 1.64 1.69 2oaxA1 LEU 765 HG -0.01 -0.06 -0.10 -0.04 1.64 1.44 2oaxA1 LEU 765 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 2oaxA1 LEU 765 HD23 0.04 0.00 -0.28 -0.04 0.89 0.61 2oaxA1 LEU 766 H 0.04 0.50 -0.17 -0.55 8.37 8.19 2oaxA1 LEU 766 HA -0.01 -0.01 0.43 -0.75 4.35 4.01 2oaxA1 LEU 766 HB2 -0.01 0.10 0.12 -0.04 1.64 1.80 2oaxA1 LEU 766 HB3 -0.03 -0.04 0.03 -0.04 1.64 1.55 2oaxA1 LEU 766 HG 0.09 0.11 0.14 -0.04 1.64 1.94 2oaxA1 LEU 766 HD13 0.11 0.01 -0.01 -0.04 0.93 1.00 2oaxA1 LEU 766 HD23 0.17 0.01 -0.01 -0.04 0.89 1.02 2oaxA1 SER 767 H -0.04 0.63 -0.03 -0.55 8.46 8.48 2oaxA1 SER 767 HA -0.15 0.15 0.54 -0.75 4.49 4.27 2oaxA1 SER 767 HB2 -0.04 0.09 0.19 -0.04 3.95 4.15 2oaxA1 SER 767 HB3 -0.05 -0.10 0.12 -0.04 3.93 3.86 2oaxA1 THR 768 H -0.02 0.81 -0.07 -0.55 8.28 8.45 2oaxA1 THR 768 HA -0.01 0.02 0.43 -0.75 4.39 4.07 2oaxA1 THR 768 HB 0.05 0.13 0.14 -0.04 4.32 4.61 2oaxA1 THR 768 HG23 0.11 -0.00 -0.14 -0.04 1.22 1.14 2oaxA1 LEU 769 H -0.06 0.73 -0.03 -0.55 8.37 8.45 2oaxA1 LEU 769 HA -0.17 -0.02 0.44 -0.75 4.35 3.84 2oaxA1 LEU 769 HB2 -0.11 0.13 0.18 -0.04 1.64 1.80 2oaxA1 LEU 769 HB3 -0.19 -0.06 0.01 -0.04 1.64 1.36 2oaxA1 LEU 769 HG -0.19 0.23 0.02 -0.04 1.64 1.66 2oaxA1 LEU 769 HD13 -0.34 -0.02 -0.08 -0.04 0.93 0.45 2oaxA1 LEU 769 HD23 -1.06 -0.03 -0.03 -0.04 0.89 -0.28 2oaxA1 ASN 770 H -0.10 0.69 -0.13 -0.55 8.53 8.43 2oaxA1 ASN 770 HA -0.02 -0.02 0.46 -0.75 4.76 4.43 2oaxA1 ASN 770 HB2 -0.23 0.18 0.30 -0.04 2.88 3.08 2oaxA1 ASN 770 HB3 -0.18 -0.14 0.11 -0.04 2.79 2.53 2oaxA1 ASN 770 HD21 -1.55 -0.07 -0.08 -0.04 7.03 5.28 2oaxA1 ASN 770 HD22 -1.40 0.41 -0.02 -0.04 7.74 6.68 2oaxA1 ARG 771 H -0.04 0.69 -0.11 -0.55 8.46 8.45 2oaxA1 ARG 771 HA 0.01 -0.08 0.50 -0.75 4.34 4.02 2oaxA1 ARG 771 HB2 -0.01 0.09 0.13 -0.04 1.90 2.07 2oaxA1 ARG 771 HB3 -0.00 0.15 0.14 -0.04 1.80 2.05 2oaxA1 ARG 771 HG2 0.02 -0.01 -0.07 -0.04 1.67 1.57 2oaxA1 ARG 771 HG3 0.01 -0.11 0.06 -0.04 1.67 1.59 2oaxA1 ARG 771 HD2 0.01 0.07 -0.02 -0.04 3.22 3.24 2oaxA1 ARG 771 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 2oaxA1 LEU 772 H -0.01 0.78 -0.07 -0.55 8.37 8.53 2oaxA1 LEU 772 HA 0.03 0.02 0.38 -0.75 4.35 4.03 2oaxA1 LEU 772 HB2 -0.02 0.04 0.12 -0.04 1.64 1.73 2oaxA1 LEU 772 HB3 -0.04 0.17 0.22 -0.04 1.64 1.96 2oaxA1 LEU 772 HG 0.04 -0.01 -0.17 -0.04 1.64 1.47 2oaxA1 LEU 772 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 2oaxA1 LEU 772 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.72 2oaxA1 ALA 773 H 0.03 0.71 -0.22 -0.55 8.40 8.38 2oaxA1 ALA 773 HA 0.13 -0.03 0.35 -0.75 4.34 4.03 2oaxA1 ALA 773 HB3 0.20 0.06 0.12 -0.04 1.41 1.75 2oaxA1 GLY 774 H 0.06 0.57 -0.09 -0.55 8.43 8.41 2oaxA1 GLY 774 HA2 0.04 -0.07 0.43 -0.51 4.01 3.90 2oaxA1 GLY 774 HA3 0.04 -0.04 0.37 -0.51 4.01 3.87 2oaxA1 LYS 775 H 0.05 0.62 -0.19 -0.55 8.42 8.35 2oaxA1 LYS 775 HA 0.05 -0.03 0.47 -0.75 4.32 4.07 2oaxA1 LYS 775 HB2 0.06 0.20 0.20 -0.04 1.87 2.29 2oaxA1 LYS 775 HB3 0.06 -0.08 0.05 -0.04 1.79 1.78 2oaxA1 LYS 775 HG2 0.04 0.04 0.06 -0.04 1.46 1.56 2oaxA1 LYS 775 HG3 0.05 0.03 -0.03 -0.04 1.46 1.47 2oaxA1 LYS 775 HD2 0.06 -0.01 0.00 -0.04 1.69 1.71 2oaxA1 LYS 775 HD3 0.05 -0.05 0.03 -0.04 1.68 1.67 2oaxA1 LYS 775 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 2oaxA1 LYS 775 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 2oaxA1 GLN 776 H 0.07 0.64 0.03 -0.55 8.47 8.66 2oaxA1 GLN 776 HA 0.06 0.03 0.43 -0.75 4.36 4.13 2oaxA1 GLN 776 HB2 0.09 0.06 0.12 -0.04 2.15 2.38 2oaxA1 GLN 776 HB3 0.06 -0.04 0.04 -0.04 2.02 2.04 2oaxA1 GLN 776 HG2 0.06 -0.03 0.03 -0.04 2.40 2.42 2oaxA1 GLN 776 HG3 0.06 0.19 0.05 -0.04 2.39 2.65 2oaxA1 GLN 776 HE21 0.09 0.03 0.03 -0.04 6.97 7.08 2oaxA1 GLN 776 HE22 0.06 0.01 0.00 -0.04 7.69 7.72 2oaxA1 MET 777 H 0.10 0.58 -0.20 -0.55 8.47 8.41 2oaxA1 MET 777 HA 0.12 0.00 0.40 -0.75 4.52 4.29 2oaxA1 MET 777 HB2 0.07 0.14 0.12 -0.04 2.15 2.44 2oaxA1 MET 777 HB3 0.08 -0.06 0.01 -0.04 2.03 2.02 2oaxA1 MET 777 HG2 0.21 0.24 0.05 -0.04 2.63 3.09 2oaxA1 MET 777 HG3 0.09 -0.08 -0.05 -0.04 2.56 2.48 2oaxA1 MET 777 HE3 0.15 0.01 0.00 -0.04 2.10 2.22 2oaxA1 ILE 778 H 0.07 0.42 -0.38 -0.55 8.25 7.82 2oaxA1 ILE 778 HA 0.07 -0.01 0.45 -0.75 4.18 3.93 2oaxA1 ILE 778 HB 0.07 0.21 0.19 -0.04 1.89 2.31 2oaxA1 ILE 778 HG12 0.05 -0.10 0.07 -0.04 1.49 1.47 2oaxA1 ILE 778 HG13 0.05 0.36 0.24 -0.04 1.21 1.83 2oaxA1 ILE 778 HG23 0.06 -0.03 -0.01 -0.04 0.93 0.91 2oaxA1 ILE 778 HD13 0.05 -0.04 0.04 -0.04 0.88 0.89 2oaxA1 GLN 779 H 0.08 0.36 -0.14 -0.55 8.47 8.23 2oaxA1 GLN 779 HA 0.11 0.00 0.45 -0.75 4.36 4.17 2oaxA1 GLN 779 HB2 0.05 0.20 0.18 -0.04 2.15 2.54 2oaxA1 GLN 779 HB3 0.07 -0.05 0.10 -0.04 2.02 2.10 2oaxA1 GLN 779 HG2 0.07 0.08 0.09 -0.04 2.40 2.60 2oaxA1 GLN 779 HG3 0.06 0.07 0.03 -0.04 2.39 2.51 2oaxA1 GLN 779 HE21 0.08 -0.02 -0.03 -0.04 6.97 6.96 2oaxA1 GLN 779 HE22 0.07 0.02 -0.04 -0.04 7.69 7.70 2oaxA1 VAL 780 H 0.10 0.38 -0.19 -0.55 8.24 7.98 2oaxA1 VAL 780 HA 0.17 0.05 0.41 -0.75 4.13 4.00 2oaxA1 VAL 780 HB 0.15 0.12 0.18 -0.04 2.12 2.53 2oaxA1 VAL 780 HG13 0.25 -0.01 -0.10 -0.04 0.97 1.07 2oaxA1 VAL 780 HG23 0.01 0.06 -0.04 -0.04 0.95 0.94 2oaxA1 VAL 781 H 0.15 0.60 -0.08 -0.55 8.24 8.36 2oaxA1 VAL 781 HA 0.17 0.00 0.38 -0.75 4.13 3.93 2oaxA1 VAL 781 HB 0.10 0.14 0.17 -0.04 2.12 2.50 2oaxA1 VAL 781 HG13 0.09 -0.02 -0.09 -0.04 0.97 0.90 2oaxA1 VAL 781 HG23 0.10 0.08 0.06 -0.04 0.95 1.14 2oaxA1 LYS 782 H 0.14 0.47 -0.12 -0.55 8.42 8.35 2oaxA1 LYS 782 HA 0.10 -0.02 0.40 -0.75 4.32 4.05 2oaxA1 LYS 782 HB2 0.10 -0.01 0.12 -0.04 1.87 2.04 2oaxA1 LYS 782 HB3 0.14 0.11 0.12 -0.04 1.79 2.12 2oaxA1 LYS 782 HG2 0.11 0.04 -0.14 -0.04 1.46 1.43 2oaxA1 LYS 782 HG3 0.08 -0.06 0.03 -0.04 1.46 1.46 2oaxA1 LYS 782 HD2 0.08 -0.04 -0.02 -0.04 1.69 1.66 2oaxA1 LYS 782 HD3 0.08 -0.04 -0.01 -0.04 1.68 1.68 2oaxA1 LYS 782 HE2 0.12 0.01 0.00 -0.04 2.99 3.07 2oaxA1 LYS 782 HE3 0.12 0.08 -0.09 -0.04 2.99 3.06 2oaxA1 TRP 783 H 0.33 0.57 -0.23 -0.55 7.97 8.09 2oaxA1 TRP 783 HA 0.02 0.07 0.40 -0.75 4.62 4.36 2oaxA1 TRP 783 HB2 0.02 0.05 0.13 -0.04 3.23 3.39 2oaxA1 TRP 783 HB3 0.01 0.08 0.29 -0.04 3.23 3.56 2oaxA1 TRP 783 HD1 -0.02 0.27 -0.08 -0.04 7.22 7.35 2oaxA1 TRP 783 HE1 -0.11 -0.03 -0.08 -0.04 10.20 9.94 2oaxA1 TRP 783 HE3 -0.06 0.17 0.06 -0.04 7.59 7.72 2oaxA1 TRP 783 HZ2 -0.23 -0.03 -0.11 -0.04 7.44 7.03 2oaxA1 TRP 783 HZ3 -0.19 -0.02 -0.04 -0.04 7.13 6.84 2oaxA1 TRP 783 HH2 -0.26 0.01 -0.11 -0.04 7.19 6.78 2oaxA1 ALA 784 H 0.25 0.74 -0.06 -0.55 8.40 8.79 2oaxA1 ALA 784 HA -0.70 -0.04 0.34 -0.75 4.34 3.19 2oaxA1 ALA 784 HB3 0.15 0.01 0.06 -0.04 1.41 1.58 2oaxA1 LYS 785 H 0.05 0.45 -0.25 -0.55 8.42 8.12 2oaxA1 LYS 785 HA 0.05 0.01 0.42 -0.75 4.32 4.05 2oaxA1 LYS 785 HB2 0.02 -0.07 0.10 -0.04 1.87 1.88 2oaxA1 LYS 785 HB3 0.05 -0.05 0.09 -0.04 1.79 1.84 2oaxA1 LYS 785 HG2 0.05 0.46 0.15 -0.04 1.46 2.09 2oaxA1 LYS 785 HG3 0.03 -0.07 -0.05 -0.04 1.46 1.33 2oaxA1 LYS 785 HD2 0.06 0.03 -0.04 -0.04 1.69 1.70 2oaxA1 LYS 785 HD3 0.06 -0.07 0.05 -0.04 1.68 1.68 2oaxA1 LYS 785 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.91 2oaxA1 LYS 785 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2oaxA1 VAL 786 H -0.07 0.47 -0.37 -0.55 8.24 7.73 2oaxA1 VAL 786 HA -0.02 0.15 0.91 -0.75 4.13 4.41 2oaxA1 VAL 786 HB -0.01 -0.09 0.12 -0.04 2.12 2.10 2oaxA1 VAL 786 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.83 2oaxA1 VAL 786 HG23 0.00 0.09 0.04 -0.04 0.95 1.04 2oaxA1 LEU 787 H -0.20 0.32 -0.23 -0.55 8.37 7.72 2oaxA1 LEU 787 HA -0.25 0.11 0.48 -0.75 4.35 3.94 2oaxA1 LEU 787 HB2 -0.98 0.12 0.04 -0.04 1.64 0.78 2oaxA1 LEU 787 HB3 -0.31 -0.02 0.14 -0.04 1.64 1.41 2oaxA1 LEU 787 HG -0.24 -0.00 -0.15 -0.04 1.64 1.21 2oaxA1 LEU 787 HD13 -0.44 0.01 0.00 -0.04 0.93 0.46 2oaxA1 LEU 787 HD23 -1.18 -0.02 -0.03 -0.04 0.89 -0.38 2oaxA1 PRO 788 HA 0.00 0.01 0.38 -0.51 4.44 4.32 2oaxA1 PRO 788 HB2 0.05 -0.01 0.10 -0.04 2.28 2.38 2oaxA1 PRO 788 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 2oaxA1 PRO 788 HG2 0.02 -0.02 0.10 -0.04 2.03 2.09 2oaxA1 PRO 788 HG3 -0.00 0.09 0.11 -0.04 2.03 2.18 2oaxA1 PRO 788 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 2oaxA1 PRO 788 HD3 -0.06 0.31 0.28 -0.04 3.65 4.14 2oaxA1 GLY 789 H 0.01 0.15 0.10 -0.55 8.43 8.14 2oaxA1 GLY 789 HA2 0.01 -0.01 0.38 -0.51 4.01 3.87 2oaxA1 GLY 789 HA3 0.07 0.15 0.57 -0.51 4.01 4.29 2oaxA1 PHE 790 H 0.18 0.42 -0.65 -0.55 8.34 7.73 2oaxA1 PHE 790 HA -0.02 -0.01 0.39 -0.75 4.62 4.22 2oaxA1 PHE 790 HB2 -0.14 0.00 0.01 -0.04 3.15 2.98 2oaxA1 PHE 790 HB3 -0.18 0.16 0.07 -0.04 3.06 3.07 2oaxA1 PHE 790 HD2 -0.10 0.15 -0.07 -0.04 7.28 7.23 2oaxA1 PHE 790 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 2oaxA1 PHE 790 HZ 0.04 0.13 0.05 -0.04 7.32 7.50 2oaxA1 LYS 791 H 0.07 0.47 -0.08 -0.55 8.42 8.32 2oaxA1 LYS 791 HA -0.10 0.05 0.25 -0.75 4.32 3.76 2oaxA1 ASN 792 H -0.08 0.14 -1.32 -0.55 8.53 6.72 2oaxA1 ASN 792 HA -0.05 0.09 0.68 -0.75 4.76 4.72 2oaxA1 LEU 793 H -0.12 0.19 0.12 -0.55 8.37 8.01 2oaxA1 LEU 793 HA -0.07 -0.06 0.34 -0.75 4.35 3.80 2oaxA1 LEU 793 HB2 -0.21 0.03 -0.14 -0.04 1.64 1.28 2oaxA1 LEU 793 HB3 -0.07 -0.14 0.10 -0.04 1.64 1.49 2oaxA1 LEU 793 HG -0.17 0.22 0.18 -0.04 1.64 1.82 2oaxA1 LEU 793 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.74 2oaxA1 LEU 793 HD23 0.01 -0.04 -0.11 -0.04 0.89 0.71 2oaxA1 PRO 794 HA -0.06 0.16 0.50 -0.51 4.44 4.53 2oaxA1 PRO 794 HB2 -0.04 -0.12 0.09 -0.04 2.28 2.17 2oaxA1 PRO 794 HB3 -0.04 0.12 0.17 -0.04 2.02 2.23 2oaxA1 PRO 794 HG2 -0.05 -0.18 0.18 -0.04 2.03 1.94 2oaxA1 PRO 794 HG3 -0.04 0.05 0.13 -0.04 2.03 2.13 2oaxA1 PRO 794 HD2 -0.05 0.04 0.26 -0.04 3.68 3.89 2oaxA1 PRO 794 HD3 -0.04 0.19 0.21 -0.04 3.65 3.97 2oaxA1 LEU 795 H -0.06 0.21 0.18 -0.55 8.37 8.16 2oaxA1 LEU 795 HA -0.08 0.16 0.31 -0.75 4.35 3.98 2oaxA1 LEU 795 HB2 -0.03 0.11 0.14 -0.04 1.64 1.82 2oaxA1 LEU 795 HB3 -0.03 -0.05 0.12 -0.04 1.64 1.63 2oaxA1 LEU 795 HG -0.01 -0.02 0.04 -0.04 1.64 1.61 2oaxA1 LEU 795 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 2oaxA1 LEU 795 HD23 -0.01 0.00 -0.25 -0.04 0.89 0.59 2oaxA1 GLU 796 H -0.04 0.05 -0.33 -0.55 8.60 7.74 2oaxA1 GLU 796 HA -0.01 0.10 0.40 -0.75 4.29 4.02 2oaxA1 ASP 797 H -0.05 0.10 -0.02 -0.55 8.40 7.88 2oaxA1 ASP 797 HA -0.05 0.03 0.42 -0.75 4.63 4.27 2oaxA1 ASP 797 HB2 -0.08 0.18 0.06 -0.04 2.71 2.83 2oaxA1 ASP 797 HB3 -0.05 0.05 0.06 -0.04 2.70 2.72 2oaxA1 GLN 798 H -0.11 0.36 -0.48 -0.55 8.47 7.68 2oaxA1 GLN 798 HA -0.21 0.05 0.35 -0.75 4.36 3.80 2oaxA1 GLN 798 HB2 -0.16 -0.06 0.01 -0.04 2.15 1.90 2oaxA1 GLN 798 HB3 -0.06 -0.01 -0.12 -0.04 2.02 1.79 2oaxA1 GLN 798 HG2 -1.79 -0.04 -0.14 -0.04 2.40 0.39 2oaxA1 GLN 798 HG3 -0.69 0.02 -0.23 -0.04 2.39 1.44 2oaxA1 GLN 798 HE21 -0.06 0.02 -0.10 -0.04 6.97 6.79 2oaxA1 GLN 798 HE22 -0.03 -0.06 -0.15 -0.04 7.69 7.42 2oaxA1 ILE 799 H 0.01 0.81 0.07 -0.55 8.25 8.60 2oaxA1 ILE 799 HA 0.11 0.02 0.43 -0.75 4.18 3.98 2oaxA1 ILE 799 HB 0.03 0.07 0.16 -0.04 1.89 2.11 2oaxA1 ILE 799 HG12 0.02 0.19 0.10 -0.04 1.49 1.76 2oaxA1 ILE 799 HG13 0.02 -0.07 0.00 -0.04 1.21 1.12 2oaxA1 ILE 799 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.85 2oaxA1 ILE 799 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 2oaxA1 THR 800 H 0.04 0.52 -0.19 -0.55 8.28 8.10 2oaxA1 THR 800 HA 0.12 0.02 0.41 -0.75 4.39 4.19 2oaxA1 THR 800 HB -0.04 0.04 0.19 -0.04 4.32 4.48 2oaxA1 THR 800 HG23 -0.22 0.00 -0.12 -0.04 1.22 0.84 2oaxA1 LEU 801 H 0.12 0.67 -0.00 -0.55 8.37 8.60 2oaxA1 LEU 801 HA 0.08 0.09 0.50 -0.75 4.35 4.27 2oaxA1 LEU 801 HB2 0.42 0.04 0.14 -0.04 1.64 2.20 2oaxA1 LEU 801 HB3 0.27 0.21 0.13 -0.04 1.64 2.21 2oaxA1 LEU 801 HG 0.07 0.05 0.12 -0.04 1.64 1.84 2oaxA1 LEU 801 HD13 0.44 -0.04 -0.05 -0.04 0.93 1.25 2oaxA1 LEU 801 HD23 -0.06 -0.01 0.07 -0.04 0.89 0.86 2oaxA1 ILE 802 H 0.23 0.36 -0.37 -0.55 8.25 7.92 2oaxA1 ILE 802 HA 0.21 0.05 0.49 -0.75 4.18 4.17 2oaxA1 ILE 802 HB 0.18 0.12 0.13 -0.04 1.89 2.27 2oaxA1 ILE 802 HG12 0.20 -0.05 -0.02 -0.04 1.49 1.58 2oaxA1 ILE 802 HG13 0.36 0.19 0.07 -0.04 1.21 1.78 2oaxA1 ILE 802 HG23 0.18 -0.03 -0.09 -0.04 0.93 0.95 2oaxA1 ILE 802 HD13 0.26 -0.04 -0.08 -0.04 0.88 0.98 2oaxA1 GLN 803 H 0.20 0.46 -0.13 -0.55 8.47 8.45 2oaxA1 GLN 803 HA 0.08 0.01 0.56 -0.75 4.36 4.25 2oaxA1 GLN 803 HB2 0.18 0.11 0.17 -0.04 2.15 2.57 2oaxA1 GLN 803 HB3 0.06 -0.01 0.02 -0.04 2.02 2.05 2oaxA1 GLN 803 HG2 -0.07 -0.08 0.05 -0.04 2.40 2.25 2oaxA1 GLN 803 HG3 0.04 0.02 0.01 -0.04 2.39 2.42 2oaxA1 GLN 803 HE21 -0.02 -0.02 -0.08 -0.04 6.97 6.82 2oaxA1 GLN 803 HE22 -0.05 -0.05 -0.10 -0.04 7.69 7.45 2oaxA1 TYR 804 H 0.39 0.38 -0.27 -0.55 8.29 8.25 2oaxA1 TYR 804 HA 0.16 0.16 0.79 -0.75 4.56 4.91 2oaxA1 TYR 804 HB2 0.05 0.17 0.02 -0.04 3.06 3.26 2oaxA1 TYR 804 HB3 0.03 -0.07 -0.13 -0.04 2.98 2.77 2oaxA1 TYR 804 HD2 0.03 0.03 -0.12 -0.04 7.15 7.05 2oaxA1 TYR 804 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 2oaxA1 SER 805 H 0.26 0.33 -0.17 -0.55 8.46 8.32 2oaxA1 SER 805 HA 0.05 0.15 0.97 -0.75 4.49 4.90 2oaxA1 SER 805 HB2 0.04 -0.00 0.18 -0.04 3.95 4.13 2oaxA1 SER 805 HB3 0.09 0.01 0.09 -0.04 3.93 4.09 2oaxA1 TRP 806 H 0.50 0.29 -0.22 -0.55 7.97 7.99 2oaxA1 TRP 806 HA 0.03 0.06 0.35 -0.75 4.62 4.31 2oaxA1 TRP 806 HB2 0.04 -0.06 0.04 -0.04 3.23 3.21 2oaxA1 TRP 806 HB3 0.05 0.28 0.15 -0.04 3.23 3.68 2oaxA1 TRP 806 HD1 0.01 0.19 -0.14 -0.04 7.22 7.24 2oaxA1 TRP 806 HE1 0.01 0.06 -0.05 -0.04 10.20 10.18 2oaxA1 TRP 806 HE3 0.03 -0.01 -0.13 -0.04 7.59 7.44 2oaxA1 TRP 806 HZ2 0.01 0.02 -0.04 -0.04 7.44 7.39 2oaxA1 TRP 806 HZ3 0.03 -0.02 -0.07 -0.04 7.13 7.03 2oaxA1 TRP 806 HH2 0.04 0.00 -0.04 -0.04 7.19 7.15 2oaxA1 MET 807 H -0.95 0.20 -0.27 -0.55 8.47 6.91 2oaxA1 MET 807 HA -0.94 0.05 0.45 -0.75 4.52 3.33 2oaxA1 MET 807 HB2 -0.70 0.07 0.02 -0.04 2.15 1.50 2oaxA1 MET 807 HB3 -0.43 0.02 -0.12 -0.04 2.03 1.45 2oaxA1 MET 807 HG2 -1.86 -0.01 -0.05 -0.04 2.63 0.68 2oaxA1 MET 807 HG3 -0.53 0.06 -0.06 -0.04 2.56 1.99 2oaxA1 MET 807 HE3 -0.91 -0.01 -0.05 -0.04 2.10 1.09 2oaxA1 CYS 808 H -0.20 0.20 -0.27 -0.55 8.50 7.68 2oaxA1 CYS 808 HA -0.08 0.01 0.38 -0.75 4.58 4.13 2oaxA1 CYS 808 HB2 -0.06 0.21 0.13 -0.04 2.97 3.21 2oaxA1 CYS 808 HB3 -0.07 -0.02 -0.00 -0.04 2.97 2.83 2oaxA1 LEU 809 H -0.05 0.61 -0.11 -0.55 8.37 8.27 2oaxA1 LEU 809 HA -0.03 0.02 0.33 -0.75 4.35 3.92 2oaxA1 LEU 809 HB2 0.01 0.08 0.12 -0.04 1.64 1.81 2oaxA1 LEU 809 HB3 -0.12 -0.04 -0.05 -0.04 1.64 1.40 2oaxA1 LEU 809 HG 0.01 0.16 -0.06 -0.04 1.64 1.71 2oaxA1 LEU 809 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.90 2oaxA1 LEU 809 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.66 2oaxA1 LEU 810 H -0.06 0.60 -0.06 -0.55 8.37 8.31 2oaxA1 LEU 810 HA 0.02 0.06 0.44 -0.75 4.35 4.11 2oaxA1 LEU 810 HB2 -0.09 0.02 0.09 -0.04 1.64 1.63 2oaxA1 LEU 810 HB3 0.04 -0.04 0.04 -0.04 1.64 1.63 2oaxA1 LEU 810 HG 0.09 0.30 0.12 -0.04 1.64 2.12 2oaxA1 LEU 810 HD13 0.25 -0.02 -0.02 -0.04 0.93 1.10 2oaxA1 LEU 810 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.81 2oaxA1 SER 811 H -0.06 0.57 -0.18 -0.55 8.46 8.24 2oaxA1 SER 811 HA -0.01 0.01 0.45 -0.75 4.49 4.18 2oaxA1 SER 811 HB2 -0.03 -0.09 0.04 -0.04 3.95 3.83 2oaxA1 SER 811 HB3 -0.08 0.03 0.11 -0.04 3.93 3.94 2oaxA1 PHE 812 H 0.19 0.63 -0.12 -0.55 8.34 8.49 2oaxA1 PHE 812 HA 0.09 -0.00 0.43 -0.75 4.62 4.38 2oaxA1 PHE 812 HB2 0.05 0.16 0.11 -0.04 3.15 3.42 2oaxA1 PHE 812 HB3 0.07 0.09 0.04 -0.04 3.06 3.23 2oaxA1 PHE 812 HD2 0.10 0.01 -0.08 -0.04 7.28 7.26 2oaxA1 PHE 812 HE2 0.07 0.03 -0.11 -0.04 7.38 7.33 2oaxA1 PHE 812 HZ -0.02 -0.02 -0.10 -0.04 7.32 7.14 2oaxA1 ALA 813 H 0.18 0.46 -0.30 -0.55 8.40 8.20 2oaxA1 ALA 813 HA 0.34 0.00 0.41 -0.75 4.34 4.35 2oaxA1 ALA 813 HB3 0.12 0.05 0.10 -0.04 1.41 1.64 2oaxA1 LEU 814 H 0.04 0.49 -0.19 -0.55 8.37 8.17 2oaxA1 LEU 814 HA -0.03 0.09 0.39 -0.75 4.35 4.04 2oaxA1 LEU 814 HB2 -0.08 0.01 0.07 -0.04 1.64 1.60 2oaxA1 LEU 814 HB3 -0.08 0.13 0.20 -0.04 1.64 1.85 2oaxA1 LEU 814 HG -0.26 0.02 -0.36 -0.04 1.64 1.00 2oaxA1 LEU 814 HD13 -0.52 -0.05 -0.25 -0.04 0.93 0.08 2oaxA1 LEU 814 HD23 -0.39 -0.01 -0.08 -0.04 0.89 0.37 2oaxA1 SER 815 H -0.09 0.54 -0.27 -0.55 8.46 8.09 2oaxA1 SER 815 HA -0.33 -0.05 0.33 -0.75 4.49 3.69 2oaxA1 SER 815 HB2 -0.26 0.08 0.13 -0.04 3.95 3.86 2oaxA1 SER 815 HB3 -0.43 0.21 0.11 -0.04 3.93 3.78 2oaxA1 TRP 816 H 0.06 0.46 -0.31 -0.55 7.97 7.63 2oaxA1 TRP 816 HA 0.08 0.01 0.42 -0.75 4.62 4.37 2oaxA1 TRP 816 HB2 -0.78 0.02 0.07 -0.04 3.23 2.50 2oaxA1 TRP 816 HB3 -0.37 0.15 0.18 -0.04 3.23 3.15 2oaxA1 TRP 816 HD1 -0.22 0.05 -0.11 -0.04 7.22 6.90 2oaxA1 TRP 816 HE1 -0.25 0.01 -0.05 -0.04 10.20 9.87 2oaxA1 TRP 816 HE3 -0.23 0.01 -0.06 -0.04 7.59 7.28 2oaxA1 TRP 816 HZ2 -0.24 -0.01 -0.01 -0.04 7.44 7.14 2oaxA1 TRP 816 HZ3 0.02 0.07 -0.33 -0.04 7.13 6.84 2oaxA1 TRP 816 HH2 0.13 -0.09 -0.22 -0.04 7.19 6.97 2oaxA1 ARG 817 H 0.05 0.66 0.02 -0.55 8.46 8.63 2oaxA1 ARG 817 HA -0.25 -0.01 0.43 -0.75 4.34 3.76 2oaxA1 ARG 817 HB2 0.09 0.20 0.22 -0.04 1.90 2.37 2oaxA1 ARG 817 HB3 0.23 -0.09 0.01 -0.04 1.80 1.91 2oaxA1 ARG 817 HG2 0.18 -0.08 0.03 -0.04 1.67 1.75 2oaxA1 ARG 817 HG3 0.18 0.12 0.06 -0.04 1.67 2.00 2oaxA1 ARG 817 HD2 0.29 -0.12 -0.09 -0.04 3.22 3.27 2oaxA1 ARG 817 HD3 0.15 -0.04 -0.03 -0.04 3.22 3.26 2oaxA1 SER 818 H -0.11 0.73 -0.10 -0.55 8.46 8.44 2oaxA1 SER 818 HA -0.01 -0.09 0.40 -0.75 4.49 4.03 2oaxA1 SER 818 HB2 -0.17 0.19 0.13 -0.04 3.95 4.05 2oaxA1 SER 818 HB3 -0.08 0.13 0.12 -0.04 3.93 4.05 2oaxA1 TYR 819 H -0.20 0.44 -0.39 -0.55 8.29 7.59 2oaxA1 TYR 819 HA -0.25 -0.09 0.57 -0.75 4.56 4.04 2oaxA1 TYR 819 HB2 -0.20 0.03 0.12 -0.04 3.06 2.97 2oaxA1 TYR 819 HB3 -0.33 0.16 0.25 -0.04 2.98 3.02 2oaxA1 TYR 819 HD2 -0.45 -0.01 -0.06 -0.04 7.15 6.59 2oaxA1 TYR 819 HE2 -0.14 0.09 -0.08 -0.04 6.85 6.68 2oaxA1 LYS 820 H -0.80 0.72 0.12 -0.55 8.42 7.91 2oaxA1 LYS 820 HA -1.02 0.05 0.41 -0.75 4.32 3.01 2oaxA1 HIS 821 H -0.54 0.70 0.02 -0.55 8.41 8.04 2oaxA1 HIS 821 HA -0.37 0.15 0.70 -0.75 4.63 4.37 2oaxA1 HIS 821 HB2 -0.96 0.08 0.05 -0.04 3.26 2.39 2oaxA1 HIS 821 HB3 -0.65 -0.06 -0.04 -0.04 3.20 2.41 2oaxA1 HIS 821 HD2 -0.73 0.01 0.06 -0.04 6.97 6.26 2oaxA1 HIS 821 HE1 -0.17 -0.01 -0.03 -0.04 7.75 7.49 2oaxA1 THR 822 H -0.18 0.30 -0.13 -0.55 8.28 7.73 2oaxA1 THR 822 HA -0.03 0.26 0.95 -0.75 4.39 4.82 2oaxA1 THR 822 HB 0.10 -0.02 0.16 -0.04 4.32 4.52 2oaxA1 THR 822 HG23 0.26 0.00 -0.21 -0.04 1.22 1.23 2oaxA1 ASN 823 H -0.25 0.30 -0.21 -0.55 8.53 7.82 2oaxA1 ASN 823 HA -0.19 0.24 0.41 -0.75 4.76 4.45 2oaxA1 ASN 823 HB2 -0.14 -0.02 -0.14 -0.04 2.88 2.54 2oaxA1 ASN 823 HB3 -0.11 0.08 0.01 -0.04 2.79 2.73 2oaxA1 ASN 823 HD21 -0.04 -0.03 0.03 -0.04 7.03 6.95 2oaxA1 ASN 823 HD22 -0.07 -0.02 0.04 -0.04 7.74 7.64 2oaxA1 SER 824 H -0.11 0.50 0.04 -0.55 8.46 8.34 2oaxA1 SER 824 HA -0.08 -0.01 0.04 -0.75 4.49 3.68 2oaxA1 SER 824 HB2 -0.06 0.15 -0.10 -0.04 3.95 3.90 2oaxA1 SER 824 HB3 -0.18 -0.06 -0.12 -0.04 3.93 3.52 2oaxA1 GLN 825 H -0.17 0.09 -0.18 -0.55 8.47 7.67 2oaxA1 GLN 825 HA -0.14 0.14 0.79 -0.75 4.36 4.40 2oaxA1 GLN 825 HB2 -0.32 0.30 0.05 -0.04 2.15 2.14 2oaxA1 GLN 825 HB3 -1.02 -0.11 0.04 -0.04 2.02 0.89 2oaxA1 GLN 825 HG2 -0.79 -0.12 -0.00 -0.04 2.40 1.45 2oaxA1 GLN 825 HG3 -0.28 0.01 0.08 -0.04 2.39 2.16 2oaxA1 GLN 825 HE21 -0.09 -0.04 -0.00 -0.04 6.97 6.80 2oaxA1 GLN 825 HE22 -0.13 0.03 0.01 -0.04 7.69 7.56 2oaxA1 PHE 826 H -0.11 0.06 0.11 -0.55 8.34 7.85 2oaxA1 PHE 826 HA -0.06 0.17 0.79 -0.75 4.62 4.76 2oaxA1 PHE 826 HB2 0.04 -0.07 -0.11 -0.04 3.15 2.97 2oaxA1 PHE 826 HB3 0.02 0.29 0.12 -0.04 3.06 3.45 2oaxA1 PHE 826 HD2 0.00 -0.00 -0.00 -0.04 7.28 7.23 2oaxA1 PHE 826 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 2oaxA1 PHE 826 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.24 2oaxA1 LEU 827 H 0.16 0.42 0.15 -0.55 8.37 8.56 2oaxA1 LEU 827 HA -0.12 0.19 0.83 -0.75 4.35 4.50 2oaxA1 LEU 827 HB2 -0.06 -0.09 0.14 -0.04 1.64 1.60 2oaxA1 LEU 827 HB3 -0.71 0.03 -0.04 -0.04 1.64 0.88 2oaxA1 LEU 827 HG -0.06 0.00 -0.21 -0.04 1.64 1.33 2oaxA1 LEU 827 HD13 -0.11 0.04 -0.04 -0.04 0.93 0.78 2oaxA1 LEU 827 HD23 -0.15 0.04 -0.18 -0.04 0.89 0.56 2oaxA1 TYR 828 H -0.01 0.24 0.02 -0.55 8.29 7.99 2oaxA1 TYR 828 HA -0.07 0.07 0.60 -0.75 4.56 4.41 2oaxA1 TYR 828 HB2 -0.04 -0.01 -0.11 -0.04 3.06 2.86 2oaxA1 TYR 828 HB3 -0.09 -0.02 -0.15 -0.04 2.98 2.68 2oaxA1 TYR 828 HD2 -0.06 -0.00 -0.20 -0.04 7.15 6.85 2oaxA1 TYR 828 HE2 -0.27 0.02 -0.13 -0.04 6.85 6.43 2oaxA1 PHE 829 H -0.13 0.38 0.29 -0.55 8.34 8.33 2oaxA1 PHE 829 HA -0.11 0.05 0.44 -0.75 4.62 4.25 2oaxA1 PHE 829 HB2 -0.26 0.19 0.19 -0.04 3.15 3.23 2oaxA1 PHE 829 HB3 -0.18 -0.03 -0.01 -0.04 3.06 2.80 2oaxA1 PHE 829 HD2 -0.45 0.05 -0.00 -0.04 7.28 6.84 2oaxA1 PHE 829 HE2 -0.96 -0.03 -0.06 -0.04 7.38 6.29 2oaxA1 PHE 829 HZ -0.35 -0.01 -0.07 -0.04 7.32 6.85 2oaxA1 ALA 830 H -0.28 0.43 0.02 -0.55 8.40 8.03 2oaxA1 ALA 830 HA -0.19 0.22 0.42 -0.75 4.34 4.05 2oaxA1 ALA 830 HB3 -0.10 0.02 0.00 -0.04 1.41 1.30 2oaxA1 PRO 831 HA -0.31 0.11 0.35 -0.51 4.44 4.09 2oaxA1 PRO 831 HB2 -0.20 -0.05 0.04 -0.04 2.28 2.03 2oaxA1 PRO 831 HB3 -0.06 0.08 0.05 -0.04 2.02 2.05 2oaxA1 PRO 831 HG2 -0.52 0.05 -0.00 -0.04 2.03 1.51 2oaxA1 PRO 831 HG3 -0.12 0.09 0.04 -0.04 2.03 2.00 2oaxA1 PRO 831 HD2 -0.51 0.09 0.11 -0.04 3.68 3.34 2oaxA1 PRO 831 HD3 -0.21 0.22 0.15 -0.04 3.65 3.77 2oaxA1 ASP 832 H -0.09 0.03 -0.23 -0.55 8.40 7.57 2oaxA1 ASP 832 HA -0.02 0.24 0.67 -0.75 4.63 4.77 2oaxA1 ASP 832 HB2 0.10 0.08 0.18 -0.04 2.71 3.03 2oaxA1 ASP 832 HB3 0.19 0.06 0.05 -0.04 2.70 2.96 2oaxA1 LEU 833 H -0.21 0.71 -0.62 -0.55 8.37 7.71 2oaxA1 LEU 833 HA -0.11 0.14 0.60 -0.75 4.35 4.22 2oaxA1 LEU 833 HB2 0.01 -0.03 -0.23 -0.04 1.64 1.34 2oaxA1 LEU 833 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.57 2oaxA1 LEU 833 HG 0.06 -0.04 -0.12 -0.04 1.64 1.50 2oaxA1 LEU 833 HD13 0.12 0.01 -0.05 -0.04 0.93 0.97 2oaxA1 LEU 833 HD23 -0.09 0.01 -0.09 -0.04 0.89 0.68 2oaxA1 VAL 834 H -0.09 0.22 0.02 -0.55 8.24 7.84 2oaxA1 VAL 834 HA -0.04 0.16 0.95 -0.75 4.13 4.45 2oaxA1 VAL 834 HB -0.12 -0.02 0.06 -0.04 2.12 2.00 2oaxA1 VAL 834 HG13 0.03 0.00 -0.25 -0.04 0.97 0.71 2oaxA1 VAL 834 HG23 -0.31 0.02 -0.12 -0.04 0.95 0.50 2oaxA1 PHE 835 H 0.26 0.75 0.30 -0.55 8.34 9.09 2oaxA1 PHE 835 HA -0.02 0.08 0.79 -0.75 4.62 4.72 2oaxA1 PHE 835 HB2 0.15 0.08 0.16 -0.04 3.15 3.50 2oaxA1 PHE 835 HB3 0.08 0.02 -0.10 -0.04 3.06 3.02 2oaxA1 PHE 835 HD2 0.12 -0.05 -0.40 -0.04 7.28 6.91 2oaxA1 PHE 835 HE2 -0.06 0.01 -0.13 -0.04 7.38 7.16 2oaxA1 PHE 835 HZ -0.14 0.01 -0.08 -0.04 7.32 7.07 2oaxA1 ASN 836 H -0.07 0.00 0.23 -0.55 8.53 8.15 2oaxA1 ASN 836 HA 0.14 0.32 0.84 -0.75 4.76 5.31 2oaxA1 ASN 836 HB2 -0.20 0.16 -0.02 -0.04 2.88 2.78 2oaxA1 ASN 836 HB3 -0.07 -0.17 0.12 -0.04 2.79 2.62 2oaxA1 ASN 836 HD21 0.19 0.07 0.05 -0.04 7.03 7.31 2oaxA1 ASN 836 HD22 -0.39 0.08 0.02 -0.04 7.74 7.41 2oaxA1 GLU 837 H 0.10 0.27 0.16 -0.55 8.60 8.59 2oaxA1 GLU 837 HA 0.15 0.12 0.36 -0.75 4.29 4.17 2oaxA1 GLU 837 HB2 0.11 -0.02 0.11 -0.04 2.09 2.25 2oaxA1 GLU 837 HB3 0.22 0.05 0.04 -0.04 1.99 2.26 2oaxA1 GLU 837 HG2 0.09 -0.01 0.11 -0.04 2.34 2.48 2oaxA1 GLU 837 HG3 0.10 0.06 0.06 -0.04 2.34 2.52 2oaxA1 GLU 838 H 0.04 0.07 -0.24 -0.55 8.60 7.92 2oaxA1 GLU 838 HA 0.12 0.17 0.55 -0.75 4.29 4.37 2oaxA1 GLU 838 HB2 -0.00 0.09 0.07 -0.04 2.09 2.21 2oaxA1 GLU 838 HB3 -0.02 -0.04 0.12 -0.04 1.99 2.01 2oaxA1 GLU 838 HG2 -0.08 -0.02 -0.26 -0.04 2.34 1.93 2oaxA1 GLU 838 HG3 -0.03 0.02 -0.12 -0.04 2.34 2.16 2oaxA1 LYS 839 H -0.12 0.04 -0.02 -0.55 8.42 7.77 2oaxA1 LYS 839 HA -0.31 0.10 0.45 -0.75 4.32 3.80 2oaxA1 LYS 839 HB2 -0.39 -0.40 0.26 -0.04 1.87 1.30 2oaxA1 LYS 839 HB3 -1.72 0.08 -0.02 -0.04 1.79 0.10 2oaxA1 LYS 839 HG2 -0.29 -0.02 0.07 -0.04 1.46 1.18 2oaxA1 LYS 839 HG3 -0.42 0.14 0.07 -0.04 1.46 1.20 2oaxA1 LYS 839 HD2 -0.88 0.02 -0.02 -0.04 1.69 0.77 2oaxA1 LYS 839 HD3 -0.40 -0.03 0.05 -0.04 1.68 1.26 2oaxA1 LYS 839 HE2 -0.36 0.04 -0.02 -0.04 2.99 2.61 2oaxA1 LYS 839 HE3 -0.11 0.03 -0.03 -0.04 2.99 2.84 2oaxA1 MET 840 H -0.01 0.55 -0.39 -0.55 8.47 8.07 2oaxA1 MET 840 HA 0.18 0.04 0.29 -0.75 4.52 4.27 2oaxA1 MET 840 HB2 0.10 0.08 0.06 -0.04 2.15 2.35 2oaxA1 MET 840 HB3 -0.06 -0.06 -0.05 -0.04 2.03 1.82 2oaxA1 MET 840 HG2 0.09 -0.04 -0.10 -0.04 2.63 2.55 2oaxA1 MET 840 HG3 0.13 0.04 -0.22 -0.04 2.56 2.46 2oaxA1 MET 840 HE3 -0.14 -0.00 -0.23 -0.04 2.10 1.69 2oaxA1 HIS 841 H 0.14 0.30 -0.51 -0.55 8.41 7.79 2oaxA1 HIS 841 HA 0.12 -0.02 0.70 -0.75 4.63 4.68 2oaxA1 HIS 841 HB2 0.00 0.11 0.29 -0.04 3.26 3.62 2oaxA1 HIS 841 HB3 -0.01 -0.02 0.01 -0.04 3.20 3.14 2oaxA1 HIS 841 HD2 -0.09 -0.03 0.06 -0.04 6.97 6.87 2oaxA1 HIS 841 HE1 -0.58 -0.01 -0.02 -0.04 7.75 7.10 2oaxA1 GLN 842 H 0.04 0.53 0.13 -0.55 8.47 8.61 2oaxA1 GLN 842 HA 0.04 0.05 0.41 -0.75 4.36 4.11 2oaxA1 GLN 842 HB2 -0.07 0.00 0.06 -0.04 2.15 2.10 2oaxA1 GLN 842 HB3 -0.01 0.10 0.03 -0.04 2.02 2.10 2oaxA1 GLN 842 HG2 -0.05 0.33 0.04 -0.04 2.40 2.69 2oaxA1 GLN 842 HG3 -0.10 -0.06 -0.03 -0.04 2.39 2.16 2oaxA1 GLN 842 HE21 -0.02 0.00 -0.00 -0.04 6.97 6.91 2oaxA1 GLN 842 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.56 2oaxA1 SER 843 H 0.02 0.42 -0.22 -0.55 8.46 8.13 2oaxA1 SER 843 HA 0.09 0.06 0.39 -0.75 4.49 4.28 2oaxA1 SER 843 HB2 0.19 0.00 -0.00 -0.04 3.95 4.10 2oaxA1 SER 843 HB3 0.20 -0.03 0.02 -0.04 3.93 4.07 2oaxA1 ALA 844 H 0.10 0.36 -0.91 -0.55 8.40 7.40 2oaxA1 ALA 844 HA 0.10 0.01 0.33 -0.75 4.34 4.03 2oaxA1 ALA 844 HB3 0.13 0.04 0.07 -0.04 1.41 1.61 2oaxA1 MET 845 H 0.07 0.27 -0.13 -0.55 8.47 8.14 2oaxA1 MET 845 HA -0.20 0.13 0.65 -0.75 4.52 4.34 2oaxA1 MET 845 HB2 0.09 0.26 -0.40 -0.04 2.15 2.06 2oaxA1 MET 845 HB3 0.08 -0.02 -0.11 -0.04 2.03 1.94 2oaxA1 MET 845 HG2 -0.07 -0.17 0.04 -0.04 2.63 2.39 2oaxA1 MET 845 HG3 -0.37 0.04 0.04 -0.04 2.56 2.24 2oaxA1 MET 845 HE3 0.11 -0.02 -0.10 -0.04 2.10 2.05 2oaxA1 TYR 846 H 0.08 0.17 0.05 -0.55 8.29 8.03 2oaxA1 TYR 846 HA -0.12 0.13 0.34 -0.75 4.56 4.15 2oaxA1 TYR 846 HB2 -0.32 0.09 0.08 -0.04 3.06 2.86 2oaxA1 TYR 846 HB3 -0.14 -0.04 0.09 -0.04 2.98 2.85 2oaxA1 TYR 846 HD2 -0.38 -0.01 -0.25 -0.04 7.15 6.47 2oaxA1 TYR 846 HE2 -0.09 0.02 -0.03 -0.04 6.85 6.71 2oaxA1 GLU 847 H 0.05 0.18 -0.01 -0.55 8.60 8.28 2oaxA1 GLU 847 HA -0.08 0.11 0.49 -0.75 4.29 4.05 2oaxA1 GLU 847 HB2 -0.02 0.01 0.05 -0.04 2.09 2.09 2oaxA1 GLU 847 HB3 -0.01 0.07 0.01 -0.04 1.99 2.02 2oaxA1 GLU 847 HG2 0.14 -0.06 0.04 -0.04 2.34 2.42 2oaxA1 GLU 847 HG3 0.05 0.07 0.01 -0.04 2.34 2.43 2oaxA1 LEU 848 H -0.12 0.10 -0.34 -0.55 8.37 7.47 2oaxA1 LEU 848 HA -0.09 0.08 0.39 -0.75 4.35 3.97 2oaxA1 LEU 848 HB2 -0.23 -0.07 0.03 -0.04 1.64 1.33 2oaxA1 LEU 848 HB3 -0.13 0.14 -0.04 -0.04 1.64 1.56 2oaxA1 LEU 848 HG -0.06 -0.01 -0.02 -0.04 1.64 1.50 2oaxA1 LEU 848 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.68 2oaxA1 LEU 848 HD23 -0.29 0.02 -0.01 -0.04 0.89 0.57 2oaxA1 CYS 849 H -0.15 0.36 -0.24 -0.55 8.50 7.93 2oaxA1 CYS 849 HA -0.04 0.06 0.51 -0.75 4.58 4.35 2oaxA1 CYS 849 HB2 -0.21 0.11 0.11 -0.04 2.97 2.94 2oaxA1 CYS 849 HB3 -0.04 -0.07 -0.06 -0.04 2.97 2.76 2oaxA1 GLN 850 H -0.29 0.51 -0.10 -0.55 8.47 8.04 2oaxA1 GLN 850 HA -0.12 0.03 0.37 -0.75 4.36 3.89 2oaxA1 GLN 850 HB2 -0.50 0.05 0.12 -0.04 2.15 1.79 2oaxA1 GLN 850 HB3 -0.15 0.11 0.13 -0.04 2.02 2.07 2oaxA1 GLN 850 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.34 2oaxA1 GLN 850 HG3 -0.08 -0.02 0.01 -0.04 2.39 2.25 2oaxA1 GLN 850 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 2oaxA1 GLN 850 HE22 -0.00 0.00 -0.10 -0.04 7.69 7.55 2oaxA1 GLY 851 H -0.09 0.41 -0.39 -0.55 8.43 7.81 2oaxA1 GLY 851 HA2 -0.04 0.03 0.35 -0.51 4.01 3.84 2oaxA1 GLY 851 HA3 -0.05 0.07 0.27 -0.51 4.01 3.80 2oaxA1 MET 852 H -0.06 0.38 -0.16 -0.55 8.47 8.09 2oaxA1 MET 852 HA -0.07 0.04 0.45 -0.75 4.52 4.18 2oaxA1 MET 852 HB2 -0.06 0.05 0.10 -0.04 2.15 2.19 2oaxA1 MET 852 HB3 -0.09 0.06 0.05 -0.04 2.03 2.02 2oaxA1 MET 852 HG2 -0.10 0.01 0.00 -0.04 2.63 2.50 2oaxA1 MET 852 HG3 -0.15 -0.04 -0.11 -0.04 2.56 2.22 2oaxA1 MET 852 HE3 -0.02 0.01 -0.05 -0.04 2.10 1.99 2oaxA1 HIS 853 H -0.00 0.54 -0.31 -0.55 8.41 8.09 2oaxA1 HIS 853 HA -0.15 -0.01 0.25 -0.75 4.63 3.96 2oaxA1 HIS 853 HB2 -0.12 -0.01 -0.02 -0.04 3.26 3.08 2oaxA1 HIS 853 HB3 -0.12 0.11 0.11 -0.04 3.20 3.26 2oaxA1 HIS 853 HD2 -0.08 -0.04 -0.10 -0.04 6.97 6.71 2oaxA1 HIS 853 HE1 -0.14 0.16 -0.20 -0.04 7.75 7.52 2oaxA1 GLN 854 H -0.07 0.46 -0.46 -0.55 8.47 7.85 2oaxA1 GLN 854 HA -0.23 0.03 0.44 -0.75 4.36 3.84 2oaxA1 GLN 854 HB2 -0.06 0.24 0.14 -0.04 2.15 2.42 2oaxA1 GLN 854 HB3 -0.07 -0.08 0.01 -0.04 2.02 1.84 2oaxA1 GLN 854 HG2 -0.03 0.32 0.07 -0.04 2.40 2.71 2oaxA1 GLN 854 HG3 -0.03 -0.08 -0.01 -0.04 2.39 2.23 2oaxA1 GLN 854 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2oaxA1 GLN 854 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 2oaxA1 ILE 855 H -0.12 0.33 -0.18 -0.55 8.25 7.72 2oaxA1 ILE 855 HA -0.05 0.02 0.42 -0.75 4.18 3.82 2oaxA1 ILE 855 HB -0.17 0.15 0.20 -0.04 1.89 2.03 2oaxA1 ILE 855 HG12 -0.05 0.17 0.11 -0.04 1.49 1.68 2oaxA1 ILE 855 HG13 -0.01 -0.05 0.01 -0.04 1.21 1.13 2oaxA1 ILE 855 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 2oaxA1 ILE 855 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.80 2oaxA1 SER 856 H -0.32 0.55 -0.09 -0.55 8.46 8.06 2oaxA1 SER 856 HA -0.99 0.00 0.34 -0.75 4.49 3.08 2oaxA1 SER 856 HB2 -0.33 -0.04 0.04 -0.04 3.95 3.59 2oaxA1 SER 856 HB3 -0.40 -0.05 0.12 -0.04 3.93 3.56 2oaxA1 LEU 857 H -0.29 0.34 -0.46 -0.55 8.37 7.42 2oaxA1 LEU 857 HA -0.17 0.09 0.51 -0.75 4.35 4.03 2oaxA1 LEU 857 HB2 -0.20 0.17 0.17 -0.04 1.64 1.74 2oaxA1 LEU 857 HB3 -0.15 -0.09 0.07 -0.04 1.64 1.43 2oaxA1 LEU 857 HG -0.67 0.34 0.10 -0.04 1.64 1.37 2oaxA1 LEU 857 HD13 -0.24 -0.05 -0.01 -0.04 0.93 0.59 2oaxA1 LEU 857 HD23 -0.24 -0.01 0.10 -0.04 0.89 0.70 2oaxA1 GLN 858 H -0.10 0.52 -0.26 -0.55 8.47 8.09 2oaxA1 GLN 858 HA -0.02 -0.02 0.46 -0.75 4.36 4.03 2oaxA1 GLN 858 HB2 0.06 0.33 0.20 -0.04 2.15 2.69 2oaxA1 GLN 858 HB3 0.05 -0.10 0.05 -0.04 2.02 1.98 2oaxA1 GLN 858 HG2 -0.01 -0.07 0.04 -0.04 2.40 2.32 2oaxA1 GLN 858 HG3 -0.03 0.16 0.08 -0.04 2.39 2.56 2oaxA1 GLN 858 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 2oaxA1 GLN 858 HE22 -0.02 0.02 -0.05 -0.04 7.69 7.60 2oaxA1 PHE 859 H 0.03 0.33 -0.51 -0.55 8.34 7.64 2oaxA1 PHE 859 HA -0.34 -0.02 0.41 -0.75 4.62 3.92 2oaxA1 PHE 859 HB2 -0.49 0.44 0.21 -0.04 3.15 3.26 2oaxA1 PHE 859 HB3 -1.61 -0.04 -0.03 -0.04 3.06 1.34 2oaxA1 PHE 859 HD2 -0.19 -0.00 -0.12 -0.04 7.28 6.93 2oaxA1 PHE 859 HE2 -0.04 -0.02 -0.16 -0.04 7.38 7.13 2oaxA1 PHE 859 HZ -1.03 0.01 -0.08 -0.04 7.32 6.18 2oaxA1 VAL 860 H -0.11 0.36 -0.19 -0.55 8.24 7.74 2oaxA1 VAL 860 HA 0.11 0.04 0.41 -0.75 4.13 3.94 2oaxA1 VAL 860 HB -0.02 0.14 0.19 -0.04 2.12 2.38 2oaxA1 VAL 860 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.87 2oaxA1 VAL 860 HG23 0.13 0.07 -0.02 -0.04 0.95 1.09 2oaxA1 ARG 861 H -0.04 0.46 -0.02 -0.55 8.46 8.31 2oaxA1 ARG 861 HA -0.01 0.02 0.38 -0.75 4.34 3.97 2oaxA1 ARG 861 HB2 -0.03 0.04 0.17 -0.04 1.90 2.04 2oaxA1 ARG 861 HB3 -0.02 -0.01 -0.03 -0.04 1.80 1.69 2oaxA1 ARG 861 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.59 2oaxA1 ARG 861 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 2oaxA1 ARG 861 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 2oaxA1 ARG 861 HD3 -0.03 -0.01 0.04 -0.04 3.22 3.18 2oaxA1 LEU 862 H -0.05 0.47 -0.29 -0.55 8.37 7.95 2oaxA1 LEU 862 HA -0.02 0.04 0.48 -0.75 4.35 4.09 2oaxA1 LEU 862 HB2 -0.10 0.13 0.07 -0.04 1.64 1.70 2oaxA1 LEU 862 HB3 -0.07 -0.10 -0.01 -0.04 1.64 1.42 2oaxA1 LEU 862 HG -0.03 0.01 0.00 -0.04 1.64 1.59 2oaxA1 LEU 862 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.73 2oaxA1 LEU 862 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.79 2oaxA1 GLN 863 H -0.06 0.27 -0.54 -0.55 8.47 7.59 2oaxA1 GLN 863 HA 0.09 0.02 0.34 -0.75 4.36 4.05 2oaxA1 GLN 863 HB2 0.02 0.05 -0.54 -0.04 2.15 1.64 2oaxA1 GLN 863 HB3 0.04 -0.11 0.25 -0.04 2.02 2.16 2oaxA1 GLN 863 HG2 0.03 0.06 -0.03 -0.04 2.40 2.42 2oaxA1 GLN 863 HG3 0.04 -0.11 0.02 -0.04 2.39 2.30 2oaxA1 GLN 863 HE21 0.21 -0.15 0.10 -0.04 6.97 7.09 2oaxA1 GLN 863 HE22 0.06 0.83 0.27 -0.04 7.69 8.81 2oaxA1 LEU 864 H -0.24 0.41 -0.01 -0.55 8.37 7.98 2oaxA1 LEU 864 HA -0.05 -0.02 0.31 -0.75 4.35 3.83 2oaxA1 LEU 864 HB2 -0.49 0.03 0.09 -0.04 1.64 1.23 2oaxA1 LEU 864 HB3 -0.28 -0.03 0.00 -0.04 1.64 1.29 2oaxA1 LEU 864 HG -0.08 0.03 -0.10 -0.04 1.64 1.45 2oaxA1 LEU 864 HD13 -0.18 -0.00 -0.04 -0.04 0.93 0.67 2oaxA1 LEU 864 HD23 -0.90 -0.00 -0.09 -0.04 0.89 -0.15 2oaxA1 THR 865 H 0.07 0.06 0.20 -0.55 8.28 8.06 2oaxA1 THR 865 HA 0.29 0.27 0.78 -0.75 4.39 4.97 2oaxA1 THR 865 HB 0.14 -0.06 0.16 -0.04 4.32 4.51 2oaxA1 THR 865 HG23 0.08 0.07 0.08 -0.04 1.22 1.40 2oaxA1 PHE 866 H 0.42 0.23 0.18 -0.55 8.34 8.62 2oaxA1 PHE 866 HA -0.42 0.12 0.39 -0.75 4.62 3.96 2oaxA1 PHE 866 HB2 0.28 0.08 0.15 -0.04 3.15 3.62 2oaxA1 PHE 866 HB3 0.08 -0.02 0.12 -0.04 3.06 3.20 2oaxA1 PHE 866 HD2 -0.32 -0.03 0.03 -0.04 7.28 6.92 2oaxA1 PHE 866 HE2 -0.01 0.04 0.00 -0.04 7.38 7.37 2oaxA1 PHE 866 HZ 0.07 0.12 0.02 -0.04 7.32 7.49 2oaxA1 GLU 867 H 0.08 0.13 -0.07 -0.55 8.60 8.20 2oaxA1 GLU 867 HA -0.25 0.12 0.49 -0.75 4.29 3.90 2oaxA1 GLU 867 HB2 -0.04 0.05 0.01 -0.04 2.09 2.07 2oaxA1 GLU 867 HB3 -0.05 0.03 0.08 -0.04 1.99 2.01 2oaxA1 GLU 867 HG2 0.07 -0.13 0.09 -0.04 2.34 2.32 2oaxA1 GLU 867 HG3 0.02 0.07 -0.03 -0.04 2.34 2.36 2oaxA1 GLU 868 H -0.02 0.14 -0.41 -0.55 8.60 7.77 2oaxA1 GLU 868 HA -0.05 0.11 0.53 -0.75 4.29 4.12 2oaxA1 GLU 868 HB2 -0.02 0.11 0.12 -0.04 2.09 2.25 2oaxA1 GLU 868 HB3 -0.06 0.01 -0.00 -0.04 1.99 1.90 2oaxA1 GLU 868 HG2 -0.02 0.06 -0.02 -0.04 2.34 2.31 2oaxA1 GLU 868 HG3 0.00 -0.07 -0.01 -0.04 2.34 2.22 2oaxA1 TYR 869 H -0.09 0.46 -0.10 -0.55 8.29 8.01 2oaxA1 TYR 869 HA -0.15 0.02 0.34 -0.75 4.56 4.02 2oaxA1 TYR 869 HB2 -0.76 0.01 0.01 -0.04 3.06 2.29 2oaxA1 TYR 869 HB3 -0.89 0.13 0.20 -0.04 2.98 2.38 2oaxA1 TYR 869 HD2 -0.70 0.01 -0.04 -0.04 7.15 6.38 2oaxA1 TYR 869 HE2 -0.28 0.04 -0.15 -0.04 6.85 6.42 2oaxA1 THR 870 H -0.40 0.54 -0.10 -0.55 8.28 7.77 2oaxA1 THR 870 HA -0.55 0.06 0.28 -0.75 4.39 3.42 2oaxA1 THR 870 HB -0.21 -0.01 -0.07 -0.04 4.32 3.99 2oaxA1 THR 870 HG23 -0.67 0.07 -0.04 -0.04 1.22 0.54 2oaxA1 ILE 871 H -0.15 0.33 -0.33 -0.55 8.25 7.55 2oaxA1 ILE 871 HA -0.06 0.05 0.50 -0.75 4.18 3.91 2oaxA1 ILE 871 HB -0.05 0.10 0.14 -0.04 1.89 2.05 2oaxA1 ILE 871 HG12 0.15 -0.03 -0.01 -0.04 1.49 1.56 2oaxA1 ILE 871 HG13 0.00 -0.04 -0.03 -0.04 1.21 1.10 2oaxA1 ILE 871 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 2oaxA1 ILE 871 HD13 0.01 0.01 -0.09 -0.04 0.88 0.76 2oaxA1 MET 872 H -0.12 0.63 -0.13 -0.55 8.47 8.31 2oaxA1 MET 872 HA -0.16 -0.00 0.40 -0.75 4.52 4.01 2oaxA1 MET 872 HB2 0.07 0.13 0.14 -0.04 2.15 2.46 2oaxA1 MET 872 HB3 -0.13 -0.06 -0.05 -0.04 2.03 1.75 2oaxA1 MET 872 HG2 -0.18 -0.05 -0.04 -0.04 2.63 2.32 2oaxA1 MET 872 HG3 -0.11 0.01 0.02 -0.04 2.56 2.44 2oaxA1 MET 872 HE3 0.03 0.02 -0.04 -0.04 2.10 2.07 2oaxA1 LYS 873 H -0.23 0.56 -0.26 -0.55 8.42 7.94 2oaxA1 LYS 873 HA -0.25 0.02 0.41 -0.75 4.32 3.75 2oaxA1 LYS 873 HB2 -0.40 0.00 0.01 -0.04 1.87 1.44 2oaxA1 LYS 873 HB3 -0.33 0.14 0.07 -0.04 1.79 1.63 2oaxA1 LYS 873 HG2 -0.44 0.03 -0.16 -0.04 1.46 0.84 2oaxA1 LYS 873 HG3 -0.23 -0.08 -0.02 -0.04 1.46 1.09 2oaxA1 LYS 873 HD2 -0.44 -0.02 -0.04 -0.04 1.69 1.15 2oaxA1 LYS 873 HD3 -0.10 -0.02 -0.03 -0.04 1.68 1.48 2oaxA1 LYS 873 HE2 -0.27 -0.01 -0.04 -0.04 2.99 2.62 2oaxA1 LYS 873 HE3 -0.78 -0.01 -0.08 -0.04 2.99 2.08 2oaxA1 VAL 874 H -0.15 0.38 -0.22 -0.55 8.24 7.69 2oaxA1 VAL 874 HA -0.01 0.05 0.39 -0.75 4.13 3.81 2oaxA1 VAL 874 HB -0.59 0.10 0.11 -0.04 2.12 1.70 2oaxA1 VAL 874 HG13 -1.05 -0.01 -0.06 -0.04 0.97 -0.19 2oaxA1 VAL 874 HG23 -0.20 0.10 0.09 -0.04 0.95 0.89 2oaxA1 LEU 875 H -0.17 0.45 -0.23 -0.55 8.37 7.87 2oaxA1 LEU 875 HA -0.06 0.02 0.33 -0.75 4.35 3.89 2oaxA1 LEU 875 HB2 -0.09 0.14 0.07 -0.04 1.64 1.72 2oaxA1 LEU 875 HB3 0.08 -0.02 -0.07 -0.04 1.64 1.60 2oaxA1 LEU 875 HG -0.02 0.10 -0.03 -0.04 1.64 1.64 2oaxA1 LEU 875 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.74 2oaxA1 LEU 875 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.88 2oaxA1 LEU 876 H -0.15 0.36 -0.44 -0.55 8.37 7.60 2oaxA1 LEU 876 HA -0.02 0.05 0.49 -0.75 4.35 4.11 2oaxA1 LEU 876 HB2 -0.21 0.18 0.11 -0.04 1.64 1.68 2oaxA1 LEU 876 HB3 -0.11 -0.10 -0.07 -0.04 1.64 1.32 2oaxA1 LEU 876 HG -0.36 0.04 -0.01 -0.04 1.64 1.27 2oaxA1 LEU 876 HD13 -0.79 -0.01 -0.11 -0.04 0.93 -0.02 2oaxA1 LEU 876 HD23 -0.07 -0.03 0.01 -0.04 0.89 0.77 2oaxA1 LEU 877 H -0.03 0.36 -0.35 -0.55 8.37 7.81 2oaxA1 LEU 877 HA 0.06 0.00 0.44 -0.75 4.35 4.10 2oaxA1 LEU 877 HB2 0.16 -0.05 0.09 -0.04 1.64 1.80 2oaxA1 LEU 877 HB3 -0.07 0.29 0.21 -0.04 1.64 2.03 2oaxA1 LEU 877 HG -0.20 -0.01 -0.24 -0.04 1.64 1.15 2oaxA1 LEU 877 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 2oaxA1 LEU 877 HD23 -0.94 -0.02 -0.03 -0.04 0.89 -0.14 2oaxA1 LEU 878 H 0.01 0.28 -0.50 -0.55 8.37 7.61 2oaxA1 LEU 878 HA 0.37 0.14 0.73 -0.75 4.35 4.83 2oaxA1 LEU 878 HB2 -0.06 0.03 0.08 -0.04 1.64 1.65 2oaxA1 LEU 878 HB3 -0.15 -0.09 0.08 -0.04 1.64 1.44 2oaxA1 LEU 878 HG -0.09 0.35 -0.04 -0.04 1.64 1.82 2oaxA1 LEU 878 HD13 -0.14 -0.04 -0.16 -0.04 0.93 0.55 2oaxA1 LEU 878 HD23 0.14 -0.01 -0.21 -0.04 0.89 0.77 2oaxA1 SER 879 H 0.09 0.32 -0.48 -0.55 8.46 7.84 2oaxA1 SER 879 HA 0.07 0.15 0.83 -0.75 4.49 4.78 2oaxA1 SER 879 HB2 0.08 0.17 0.18 -0.04 3.95 4.34 2oaxA1 SER 879 HB3 0.29 -0.10 0.05 -0.04 3.93 4.13 2oaxA1 THR 880 H 0.06 0.20 -0.05 -0.55 8.28 7.93 2oaxA1 THR 880 HA -0.04 0.26 0.88 -0.75 4.39 4.73 2oaxA1 THR 880 HB 0.08 -0.02 -0.16 -0.04 4.32 4.19 2oaxA1 THR 880 HG23 0.13 0.01 -0.25 -0.04 1.22 1.07 2oaxA1 ILE 881 H -0.09 0.41 0.04 -0.55 8.25 8.07 2oaxA1 ILE 881 HA -0.39 0.15 0.69 -0.75 4.18 3.87 2oaxA1 ILE 881 HB -0.35 -0.04 -0.03 -0.04 1.89 1.43 2oaxA1 ILE 881 HG12 -0.13 0.16 -0.07 -0.04 1.49 1.41 2oaxA1 ILE 881 HG13 -0.14 -0.03 -0.24 -0.04 1.21 0.76 2oaxA1 ILE 881 HG23 -0.64 -0.02 -0.33 -0.04 0.93 -0.10 2oaxA1 ILE 881 HD13 -0.17 -0.02 -0.12 -0.04 0.88 0.53 2oaxA1 PRO 882 HA -0.08 0.41 0.62 -0.51 4.44 4.89 2oaxA1 PRO 882 HB2 -0.15 -0.20 0.05 -0.04 2.28 1.94 2oaxA1 PRO 882 HB3 -0.09 0.07 0.14 -0.04 2.02 2.10 2oaxA1 PRO 882 HG2 -0.31 0.01 0.01 -0.04 2.03 1.71 2oaxA1 PRO 882 HG3 -0.95 0.12 0.04 -0.04 2.03 1.19 2oaxA1 PRO 882 HD2 -0.33 -0.00 0.04 -0.04 3.68 3.35 2oaxA1 PRO 882 HD3 -0.57 0.19 0.12 -0.04 3.65 3.35 2oaxA1 LYS 883 H 0.03 0.52 0.03 -0.55 8.42 8.44 2oaxA1 LYS 883 HA -0.02 0.06 0.24 -0.75 4.32 3.85 2oaxA1 ASP 884 H -0.02 -0.01 -0.30 -0.55 8.40 7.52 2oaxA1 ASP 884 HA -0.02 0.08 0.50 -0.75 4.63 4.43 2oaxA1 ASP 884 HB2 -0.03 0.03 -0.05 -0.04 2.71 2.62 2oaxA1 ASP 884 HB3 -0.01 -0.02 0.05 -0.04 2.70 2.68 2oaxA1 GLY 885 H -0.08 0.03 -0.08 -0.55 8.43 7.76 2oaxA1 GLY 885 HA2 -0.12 0.07 0.23 -0.51 4.01 3.68 2oaxA1 GLY 885 HA3 -0.07 0.19 0.74 -0.51 4.01 4.36 2oaxA1 LEU 886 H -0.12 0.12 0.10 -0.55 8.37 7.91 2oaxA1 LEU 886 HA -0.11 0.17 0.69 -0.75 4.35 4.35 2oaxA1 LEU 886 HB2 -0.12 -0.05 -0.16 -0.04 1.64 1.27 2oaxA1 LEU 886 HB3 -0.10 -0.12 0.04 -0.04 1.64 1.42 2oaxA1 LEU 886 HG -0.29 0.01 -0.06 -0.04 1.64 1.26 2oaxA1 LEU 886 HD13 -0.52 0.02 -0.03 -0.04 0.93 0.37 2oaxA1 LEU 886 HD23 -0.21 0.03 0.01 -0.04 0.89 0.68 2oaxA1 LYS 887 H -0.06 0.10 0.12 -0.55 8.42 8.03 2oaxA1 LYS 887 HA -0.03 0.15 0.42 -0.75 4.32 4.11 2oaxA1 LYS 887 HB2 -0.03 -0.12 0.20 -0.04 1.87 1.87 2oaxA1 LYS 887 HB3 -0.03 0.06 0.07 -0.04 1.79 1.85 2oaxA1 LYS 887 HG2 -0.03 0.09 0.06 -0.04 1.46 1.55 2oaxA1 LYS 887 HG3 -0.04 -0.02 0.11 -0.04 1.46 1.47 2oaxA1 LYS 887 HD2 -0.03 0.04 0.05 -0.04 1.69 1.72 2oaxA1 LYS 887 HD3 -0.03 -0.13 0.08 -0.04 1.68 1.55 2oaxA1 LYS 887 HE2 -0.02 0.01 0.04 -0.04 2.99 2.97 2oaxA1 LYS 887 HE3 -0.02 0.06 0.04 -0.04 2.99 3.02 2oaxA1 SER 888 H -0.03 0.09 -0.06 -0.55 8.46 7.91 2oaxA1 SER 888 HA -0.01 0.27 0.97 -0.75 4.49 4.96 2oaxA1 SER 888 HB2 0.00 -0.08 0.17 -0.04 3.95 4.00 2oaxA1 SER 888 HB3 -0.01 0.10 0.08 -0.04 3.93 4.05 2oaxA1 GLN 889 H -0.01 0.45 -0.08 -0.55 8.47 8.29 2oaxA1 GLN 889 HA 0.02 0.07 0.42 -0.75 4.36 4.11 2oaxA1 GLN 889 HB2 -0.03 0.14 0.11 -0.04 2.15 2.33 2oaxA1 GLN 889 HB3 0.01 0.03 0.04 -0.04 2.02 2.05 2oaxA1 GLN 889 HG2 -0.01 0.09 0.04 -0.04 2.40 2.48 2oaxA1 GLN 889 HG3 0.04 -0.03 0.07 -0.04 2.39 2.43 2oaxA1 GLN 889 HE21 -0.28 0.08 -0.01 -0.04 6.97 6.72 2oaxA1 GLN 889 HE22 0.05 -0.03 0.06 -0.04 7.69 7.72 2oaxA1 ALA 890 H 0.03 0.05 -0.31 -0.55 8.40 7.63 2oaxA1 ALA 890 HA 0.05 0.19 0.65 -0.75 4.34 4.47 2oaxA1 ALA 890 HB3 0.01 0.03 0.03 -0.04 1.41 1.45 2oaxA1 ALA 891 H 0.04 0.11 -0.15 -0.55 8.40 7.85 2oaxA1 ALA 891 HA 0.01 0.12 0.50 -0.75 4.34 4.21 2oaxA1 ALA 891 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2oaxA1 PHE 892 H 0.18 0.26 -0.20 -0.55 8.34 8.03 2oaxA1 PHE 892 HA 0.02 0.10 0.43 -0.75 4.62 4.41 2oaxA1 PHE 892 HB2 -0.01 -0.01 0.07 -0.04 3.15 3.16 2oaxA1 PHE 892 HB3 -0.01 0.03 0.11 -0.04 3.06 3.15 2oaxA1 PHE 892 HD2 0.02 -0.02 -0.07 -0.04 7.28 7.16 2oaxA1 PHE 892 HE2 0.01 0.04 -0.05 -0.04 7.38 7.33 2oaxA1 PHE 892 HZ -0.02 0.39 -0.11 -0.04 7.32 7.54 2oaxA1 GLU 893 H 0.19 0.34 -0.16 -0.55 8.60 8.43 2oaxA1 GLU 893 HA -0.06 0.07 0.33 -0.75 4.29 3.87 2oaxA1 GLU 893 HB2 0.05 0.04 0.13 -0.04 2.09 2.26 2oaxA1 GLU 893 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 2oaxA1 GLU 893 HG2 0.20 0.23 0.21 -0.04 2.34 2.93 2oaxA1 GLU 893 HG3 0.08 -0.04 0.07 -0.04 2.34 2.41 2oaxA1 GLU 894 H -0.01 0.30 -0.50 -0.55 8.60 7.85 2oaxA1 GLU 894 HA -0.03 0.03 0.37 -0.75 4.29 3.90 2oaxA1 GLU 894 HB2 -0.01 0.07 0.11 -0.04 2.09 2.22 2oaxA1 GLU 894 HB3 -0.02 0.10 0.09 -0.04 1.99 2.12 2oaxA1 GLU 894 HG2 -0.04 -0.02 -0.15 -0.04 2.34 2.09 2oaxA1 GLU 894 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.27 2oaxA1 MET 895 H -0.06 0.46 -0.08 -0.55 8.47 8.24 2oaxA1 MET 895 HA -0.02 0.00 0.48 -0.75 4.52 4.22 2oaxA1 MET 895 HB2 0.02 0.01 0.09 -0.04 2.15 2.23 2oaxA1 MET 895 HB3 -0.06 0.10 0.15 -0.04 2.03 2.19 2oaxA1 MET 895 HG2 0.19 0.01 -0.27 -0.04 2.63 2.53 2oaxA1 MET 895 HG3 0.25 -0.04 0.02 -0.04 2.56 2.75 2oaxA1 MET 895 HE3 0.25 0.01 -0.06 -0.04 2.10 2.26 2oaxA1 ARG 896 H -0.27 0.64 -0.15 -0.55 8.46 8.12 2oaxA1 ARG 896 HA -0.06 0.04 0.40 -0.75 4.34 3.96 2oaxA1 ARG 896 HB2 -0.68 0.05 0.05 -0.04 1.90 1.28 2oaxA1 ARG 896 HB3 -0.30 0.04 0.12 -0.04 1.80 1.62 2oaxA1 ARG 896 HG2 -0.06 -0.07 -0.25 -0.04 1.67 1.25 2oaxA1 ARG 896 HG3 -0.09 -0.02 -0.01 -0.04 1.67 1.52 2oaxA1 ARG 896 HD2 -0.10 0.26 0.02 -0.04 3.22 3.36 2oaxA1 ARG 896 HD3 -0.09 -0.07 -0.04 -0.04 3.22 2.98 2oaxA1 THR 897 H -0.07 0.73 0.01 -0.55 8.28 8.41 2oaxA1 THR 897 HA 0.03 -0.00 0.40 -0.75 4.39 4.06 2oaxA1 THR 897 HB 0.00 -0.07 0.08 -0.04 4.32 4.29 2oaxA1 THR 897 HG23 -0.01 0.10 0.08 -0.04 1.22 1.35 2oaxA1 ASN 898 H -0.04 0.43 -0.51 -0.55 8.53 7.87 2oaxA1 ASN 898 HA -0.07 -0.01 0.44 -0.75 4.76 4.37 2oaxA1 ASN 898 HB2 -0.11 0.16 0.26 -0.04 2.88 3.15 2oaxA1 ASN 898 HB3 -0.26 -0.06 -0.01 -0.04 2.79 2.41 2oaxA1 ASN 898 HD21 -0.07 -0.06 -0.04 -0.04 7.03 6.81 2oaxA1 ASN 898 HD22 -0.11 -0.02 -0.03 -0.04 7.74 7.53 2oaxA1 TYR 899 H 0.07 0.70 0.06 -0.55 8.29 8.57 2oaxA1 TYR 899 HA -0.02 -0.03 0.41 -0.75 4.56 4.16 2oaxA1 TYR 899 HB2 -0.04 0.16 0.15 -0.04 3.06 3.29 2oaxA1 TYR 899 HB3 -0.03 -0.03 0.00 -0.04 2.98 2.89 2oaxA1 TYR 899 HD2 -0.05 0.06 0.02 -0.04 7.15 7.14 2oaxA1 TYR 899 HE2 -0.05 0.00 0.01 -0.04 6.85 6.77 2oaxA1 ILE 900 H 0.11 0.62 -0.31 -0.55 8.25 8.12 2oaxA1 ILE 900 HA 0.18 0.01 0.43 -0.75 4.18 4.05 2oaxA1 ILE 900 HB 0.11 0.08 0.18 -0.04 1.89 2.22 2oaxA1 ILE 900 HG12 0.40 -0.06 -0.01 -0.04 1.49 1.78 2oaxA1 ILE 900 HG13 0.16 0.24 0.01 -0.04 1.21 1.58 2oaxA1 ILE 900 HG23 0.25 -0.02 -0.12 -0.04 0.93 1.00 2oaxA1 ILE 900 HD13 0.15 -0.01 -0.10 -0.04 0.88 0.87 2oaxA1 LYS 901 H 0.03 0.71 0.02 -0.55 8.42 8.63 2oaxA1 LYS 901 HA -0.03 -0.05 0.42 -0.75 4.32 3.91 2oaxA1 LYS 901 HB2 -0.03 0.16 0.17 -0.04 1.87 2.13 2oaxA1 LYS 901 HB3 -0.03 -0.09 0.11 -0.04 1.79 1.74 2oaxA1 LYS 901 HG2 0.00 0.27 0.19 -0.04 1.46 1.88 2oaxA1 LYS 901 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.40 2oaxA1 LYS 901 HD2 -0.03 -0.06 -0.00 -0.04 1.69 1.56 2oaxA1 LYS 901 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2oaxA1 LYS 901 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 2oaxA1 LYS 901 HE3 -0.04 -0.02 0.07 -0.04 2.99 2.97 2oaxA1 GLU 902 H 0.02 0.31 -0.82 -0.55 8.60 7.57 2oaxA1 GLU 902 HA -0.02 0.00 0.50 -0.75 4.29 4.01 2oaxA1 GLU 902 HB2 -0.10 0.10 0.04 -0.04 2.09 2.09 2oaxA1 GLU 902 HB3 0.06 0.26 0.17 -0.04 1.99 2.43 2oaxA1 GLU 902 HG2 -0.03 -0.03 -0.03 -0.04 2.34 2.21 2oaxA1 GLU 902 HG3 0.01 -0.04 -0.09 -0.04 2.34 2.19 2oaxA1 LEU 903 H 0.09 0.57 0.01 -0.55 8.37 8.50 2oaxA1 LEU 903 HA 0.05 0.02 0.52 -0.75 4.35 4.19 2oaxA1 LEU 903 HB2 0.03 0.04 0.11 -0.04 1.64 1.78 2oaxA1 LEU 903 HB3 0.23 0.16 0.19 -0.04 1.64 2.18 2oaxA1 LEU 903 HG 0.16 -0.08 -0.15 -0.04 1.64 1.53 2oaxA1 LEU 903 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.85 2oaxA1 LEU 903 HD23 -0.43 -0.00 -0.04 -0.04 0.89 0.38 2oaxA1 ARG 904 H 0.06 0.49 -0.15 -0.55 8.46 8.32 2oaxA1 ARG 904 HA -0.08 -0.03 0.37 -0.75 4.34 3.84 2oaxA1 ARG 904 HB2 -0.09 0.16 0.17 -0.04 1.90 2.10 2oaxA1 ARG 904 HB3 -0.14 -0.01 -0.07 -0.04 1.80 1.54 2oaxA1 ARG 904 HG2 -0.52 0.05 -0.01 -0.04 1.67 1.16 2oaxA1 ARG 904 HG3 -0.27 0.00 -0.02 -0.04 1.67 1.34 2oaxA1 ARG 904 HD2 -0.37 0.01 -0.02 -0.04 3.22 2.81 2oaxA1 ARG 904 HD3 -1.19 -0.08 -0.01 -0.04 3.22 1.90 2oaxA1 LYS 905 H -0.01 0.52 -0.15 -0.55 8.42 8.22 2oaxA1 LYS 905 HA -0.01 -0.00 0.39 -0.75 4.32 3.94 2oaxA1 LYS 905 HB2 -0.02 0.02 0.14 -0.04 1.87 1.97 2oaxA1 LYS 905 HB3 -0.01 0.09 0.11 -0.04 1.79 1.94 2oaxA1 LYS 905 HG2 -0.01 0.03 -0.12 -0.04 1.46 1.33 2oaxA1 LYS 905 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 2oaxA1 LYS 905 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.59 2oaxA1 LYS 905 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 2oaxA1 LYS 905 HE2 -0.02 0.08 0.03 -0.04 2.99 3.03 2oaxA1 LYS 905 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2oaxA1 MET 906 H 0.02 0.25 -0.53 -0.55 8.47 7.66 2oaxA1 MET 906 HA 0.01 -0.02 0.38 -0.75 4.52 4.14 2oaxA1 MET 906 HB2 0.02 0.11 0.33 -0.04 2.15 2.57 2oaxA1 MET 906 HB3 0.02 -0.05 0.00 -0.04 2.03 1.96 2oaxA1 MET 906 HG2 0.00 -0.01 0.03 -0.04 2.63 2.61 2oaxA1 MET 906 HG3 -0.01 -0.04 -0.05 -0.04 2.56 2.42 2oaxA1 MET 906 HE3 0.01 -0.02 -0.09 -0.04 2.10 1.97 2oaxA1 VAL 907 H 0.04 0.46 -0.15 -0.55 8.24 8.05 2oaxA1 VAL 907 HA 0.03 0.03 0.62 -0.75 4.13 4.05 2oaxA1 VAL 907 HB 0.08 0.08 0.22 -0.04 2.12 2.46 2oaxA1 VAL 907 HG13 0.06 -0.09 0.06 -0.04 0.97 0.95 2oaxA1 VAL 907 HG23 0.08 0.03 0.01 -0.04 0.95 1.04 2oaxA1 THR 908 H 0.01 0.71 0.01 -0.55 8.28 8.46 2oaxA1 THR 908 HA 0.03 0.03 2.50 -0.75 4.39 6.20 2oaxA1 THR 908 HB 0.00 0.05 0.07 -0.04 4.32 4.40 2oaxA1 THR 908 HG23 0.01 -0.02 0.06 -0.04 1.22 1.24 2oaxA1 TRP 918 HA 0.06 -0.12 0.18 -0.75 4.62 3.99 2oaxA1 TRP 918 HB2 -0.00 0.01 0.09 -0.04 3.23 3.29 2oaxA1 TRP 918 HB3 0.01 0.02 0.20 -0.04 3.23 3.42 2oaxA1 TRP 918 HD1 -0.01 0.01 0.00 -0.04 7.22 7.18 2oaxA1 TRP 918 HE1 0.10 0.03 -0.02 -0.04 10.20 10.27 2oaxA1 TRP 918 HE3 0.01 0.02 -0.06 -0.04 7.59 7.52 2oaxA1 TRP 918 HZ2 0.14 0.03 -0.03 -0.04 7.44 7.55 2oaxA1 TRP 918 HZ3 -0.18 0.02 -0.02 -0.04 7.13 6.90 2oaxA1 TRP 918 HH2 -0.40 0.02 -0.03 -0.04 7.19 6.74 2oaxA1 GLN 919 H 0.04 -0.11 0.07 -0.55 8.47 7.92 2oaxA1 GLN 919 HA 0.19 0.23 0.81 -0.75 4.36 4.84 2oaxA1 GLN 919 HB2 0.08 -0.05 0.11 -0.04 2.15 2.25 2oaxA1 GLN 919 HB3 0.08 0.03 0.08 -0.04 2.02 2.17 2oaxA1 GLN 919 HG2 0.15 0.01 0.02 -0.04 2.40 2.54 2oaxA1 GLN 919 HG3 0.19 0.13 -0.66 -0.04 2.39 2.01 2oaxA1 GLN 919 HE21 0.06 -0.01 -0.02 -0.04 6.97 6.95 2oaxA1 GLN 919 HE22 0.08 0.01 -0.02 -0.04 7.69 7.71 2oaxA1 ARG 920 H 0.03 0.29 0.19 -0.55 8.46 8.42 2oaxA1 ARG 920 HA -0.02 0.15 0.67 -0.75 4.34 4.38 2oaxA1 ARG 920 HB2 -0.04 0.01 0.12 -0.04 1.90 1.94 2oaxA1 ARG 920 HB3 -0.00 0.12 0.12 -0.04 1.80 2.00 2oaxA1 ARG 920 HG2 0.02 -0.07 0.18 -0.04 1.67 1.75 2oaxA1 ARG 920 HG3 -0.01 0.00 -0.02 -0.04 1.67 1.61 2oaxA1 ARG 920 HD2 0.01 0.03 0.06 -0.04 3.22 3.28 2oaxA1 ARG 920 HD3 0.01 0.09 0.07 -0.04 3.22 3.36 2oaxA1 PHE 921 H 0.03 0.02 -0.15 -0.55 8.34 7.69 2oaxA1 PHE 921 HA -0.18 0.11 0.34 -0.75 4.62 4.14 2oaxA1 PHE 921 HB2 -0.16 0.07 0.09 -0.04 3.15 3.11 2oaxA1 PHE 921 HB3 -0.36 -0.03 0.01 -0.04 3.06 2.64 2oaxA1 PHE 921 HD2 -0.25 0.02 -0.27 -0.04 7.28 6.74 2oaxA1 PHE 921 HE2 -0.13 0.06 -0.05 -0.04 7.38 7.22 2oaxA1 PHE 921 HZ -0.12 0.03 -0.04 -0.04 7.32 7.15 2oaxA1 TYR 922 H -0.20 0.18 -0.42 -0.55 8.29 7.30 2oaxA1 TYR 922 HA -0.19 0.09 0.40 -0.75 4.56 4.09 2oaxA1 TYR 922 HB2 -1.17 0.00 -0.01 -0.04 3.06 1.85 2oaxA1 TYR 922 HB3 -0.43 0.18 0.04 -0.04 2.98 2.74 2oaxA1 TYR 922 HD2 -0.14 0.02 -0.15 -0.04 7.15 6.84 2oaxA1 TYR 922 HE2 -0.18 0.01 -0.05 -0.04 6.85 6.58 2oaxA1 GLN 923 H -0.05 0.16 -0.20 -0.55 8.47 7.83 2oaxA1 GLN 923 HA -0.08 0.05 0.40 -0.75 4.36 3.98 2oaxA1 GLN 923 HB2 -0.05 0.01 0.25 -0.04 2.15 2.32 2oaxA1 GLN 923 HB3 -0.04 0.02 0.01 -0.04 2.02 1.97 2oaxA1 GLN 923 HG2 0.08 0.07 0.07 -0.04 2.40 2.58 2oaxA1 GLN 923 HG3 0.03 0.03 0.02 -0.04 2.39 2.43 2oaxA1 GLN 923 HE21 0.17 -0.00 -0.04 -0.04 6.97 7.06 2oaxA1 GLN 923 HE22 0.22 0.02 -0.05 -0.04 7.69 7.84 2oaxA1 LEU 924 H -0.22 1.00 0.01 -0.55 8.37 8.61 2oaxA1 LEU 924 HA -0.16 0.04 0.40 -0.75 4.35 3.88 2oaxA1 LEU 924 HB2 -0.42 0.03 0.11 -0.04 1.64 1.33 2oaxA1 LEU 924 HB3 -0.26 -0.02 -0.01 -0.04 1.64 1.30 2oaxA1 LEU 924 HG -0.14 0.18 -0.03 -0.04 1.64 1.61 2oaxA1 LEU 924 HD13 -0.11 -0.01 -0.07 -0.04 0.93 0.70 2oaxA1 LEU 924 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.68 2oaxA1 THR 925 H -0.61 0.59 -0.13 -0.55 8.28 7.59 2oaxA1 THR 925 HA -0.65 0.05 0.47 -0.75 4.39 3.51 2oaxA1 THR 925 HB -1.03 -0.08 0.03 -0.04 4.32 3.20 2oaxA1 THR 925 HG23 -1.66 0.02 0.04 -0.04 1.22 -0.43 2oaxA1 LYS 926 H -0.28 0.49 -0.35 -0.55 8.42 7.72 2oaxA1 LYS 926 HA 0.03 -0.04 0.41 -0.75 4.32 3.97 2oaxA1 LYS 926 HB2 -0.52 0.32 0.17 -0.04 1.87 1.81 2oaxA1 LYS 926 HB3 -0.16 0.10 0.07 -0.04 1.79 1.76 2oaxA1 LYS 926 HG2 -0.13 -0.00 -0.02 -0.04 1.46 1.26 2oaxA1 LYS 926 HG3 -0.08 -0.05 -0.01 -0.04 1.46 1.27 2oaxA1 LYS 926 HD2 -0.10 -0.07 0.02 -0.04 1.69 1.50 2oaxA1 LYS 926 HD3 -1.06 0.05 -0.02 -0.04 1.68 0.61 2oaxA1 LYS 926 HE2 -0.08 -0.03 -0.02 -0.04 2.99 2.82 2oaxA1 LYS 926 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2oaxA1 LEU 927 H -0.12 0.47 -0.25 -0.55 8.37 7.92 2oaxA1 LEU 927 HA 0.01 0.00 0.43 -0.75 4.35 4.03 2oaxA1 LEU 927 HB2 -0.01 0.08 0.12 -0.04 1.64 1.79 2oaxA1 LEU 927 HB3 -0.02 0.21 0.17 -0.04 1.64 1.95 2oaxA1 LEU 927 HG 0.14 -0.05 0.00 -0.04 1.64 1.69 2oaxA1 LEU 927 HD13 0.16 -0.00 -0.09 -0.04 0.93 0.96 2oaxA1 LEU 927 HD23 0.37 -0.01 -0.27 -0.04 0.89 0.93 2oaxA1 LEU 928 H -0.14 0.45 -0.13 -0.55 8.37 8.01 2oaxA1 LEU 928 HA -0.13 0.01 0.38 -0.75 4.35 3.86 2oaxA1 LEU 928 HB2 -0.14 0.09 0.14 -0.04 1.64 1.69 2oaxA1 LEU 928 HB3 -0.09 0.02 -0.01 -0.04 1.64 1.52 2oaxA1 LEU 928 HG -0.23 0.18 0.04 -0.04 1.64 1.59 2oaxA1 LEU 928 HD13 -0.28 -0.02 -0.05 -0.04 0.93 0.54 2oaxA1 LEU 928 HD23 -0.40 -0.02 -0.04 -0.04 0.89 0.39 2oaxA1 ASP 929 H -0.04 0.49 -0.30 -0.55 8.40 8.00 2oaxA1 ASP 929 HA -0.18 0.07 0.47 -0.75 4.63 4.23 2oaxA1 ASP 929 HB2 0.07 0.19 0.24 -0.04 2.71 3.16 2oaxA1 ASP 929 HB3 0.15 -0.04 0.04 -0.04 2.70 2.81 2oaxA1 SER 930 H 0.01 0.50 -0.15 -0.55 8.46 8.27 2oaxA1 SER 930 HA 0.06 -0.00 0.46 -0.75 4.49 4.25 2oaxA1 SER 930 HB2 0.03 -0.08 0.11 -0.04 3.95 3.96 2oaxA1 SER 930 HB3 0.02 0.10 0.13 -0.04 3.93 4.14 2oaxA1 MET 931 H 0.01 0.44 -0.44 -0.55 8.47 7.94 2oaxA1 MET 931 HA 0.07 -0.03 0.43 -0.75 4.52 4.23 2oaxA1 MET 931 HB2 0.01 0.38 0.19 -0.04 2.15 2.69 2oaxA1 MET 931 HB3 0.06 -0.09 -0.01 -0.04 2.03 1.95 2oaxA1 MET 931 HG2 0.09 0.17 -0.01 -0.04 2.63 2.84 2oaxA1 MET 931 HG3 -0.07 -0.01 -0.00 -0.04 2.56 2.44 2oaxA1 MET 931 HE3 0.09 -0.03 -0.04 -0.04 2.10 2.09 2oaxA1 HIS 932 H 0.13 0.43 -0.19 -0.55 8.41 8.23 2oaxA1 HIS 932 HA -0.03 0.00 0.39 -0.75 4.63 4.25 2oaxA1 HIS 932 HB2 0.09 0.19 0.13 -0.04 3.26 3.63 2oaxA1 HIS 932 HB3 0.01 -0.03 0.00 -0.04 3.20 3.14 2oaxA1 HIS 932 HD2 -0.08 -0.12 -0.04 -0.04 6.97 6.69 2oaxA1 HIS 932 HE1 -0.30 0.08 0.04 -0.04 7.75 7.52 2oaxA1 ASP 933 H 0.14 0.28 -0.34 -0.55 8.40 7.94 2oaxA1 ASP 933 HA 0.10 0.04 0.36 -0.75 4.63 4.37 2oaxA1 ASP 933 HB2 0.06 0.24 0.15 -0.04 2.71 3.12 2oaxA1 ASP 933 HB3 0.05 -0.05 -0.00 -0.04 2.70 2.65 2oaxA1 LEU 934 H 0.05 0.38 -0.16 -0.55 8.37 8.09 2oaxA1 LEU 934 HA 0.00 0.02 0.51 -0.75 4.35 4.13 2oaxA1 LEU 934 HB2 0.01 0.06 0.07 -0.04 1.64 1.73 2oaxA1 LEU 934 HB3 0.01 0.11 0.10 -0.04 1.64 1.82 2oaxA1 LEU 934 HG -0.03 -0.05 -0.13 -0.04 1.64 1.39 2oaxA1 LEU 934 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.85 2oaxA1 LEU 934 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.69 2oaxA1 VAL 935 H 0.01 0.71 -0.03 -0.55 8.24 8.38 2oaxA1 VAL 935 HA -0.09 -0.04 0.32 -0.75 4.13 3.57 2oaxA1 VAL 935 HB -0.06 0.14 0.11 -0.04 2.12 2.27 2oaxA1 VAL 935 HG13 -0.17 -0.02 -0.17 -0.04 0.97 0.57 2oaxA1 VAL 935 HG23 -0.07 0.05 -0.08 -0.04 0.95 0.81 2oaxA1 SER 936 H -0.00 0.56 -0.32 -0.55 8.46 8.15 2oaxA1 SER 936 HA -0.03 0.04 0.41 -0.75 4.49 4.15 2oaxA1 SER 936 HB2 0.03 0.18 0.15 -0.04 3.95 4.27 2oaxA1 SER 936 HB3 0.03 -0.06 -0.01 -0.04 3.93 3.85 2oaxA1 ASP 937 H -0.00 0.37 -0.16 -0.55 8.40 8.05 2oaxA1 ASP 937 HA 0.02 0.01 0.44 -0.75 4.63 4.34 2oaxA1 ASP 937 HB2 -0.01 0.15 0.20 -0.04 2.71 3.00 2oaxA1 ASP 937 HB3 -0.01 -0.10 0.02 -0.04 2.70 2.57 2oaxA1 LEU 938 H -0.04 0.64 -0.08 -0.55 8.37 8.35 2oaxA1 LEU 938 HA 0.05 -0.02 0.43 -0.75 4.35 4.06 2oaxA1 LEU 938 HB2 -0.10 0.10 0.10 -0.04 1.64 1.70 2oaxA1 LEU 938 HB3 -0.06 -0.06 0.00 -0.04 1.64 1.49 2oaxA1 LEU 938 HG -0.04 0.08 -0.01 -0.04 1.64 1.63 2oaxA1 LEU 938 HD13 -0.07 -0.02 -0.14 -0.04 0.93 0.66 2oaxA1 LEU 938 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2oaxA1 LEU 939 H -0.12 0.76 -0.13 -0.55 8.37 8.34 2oaxA1 LEU 939 HA -0.30 -0.01 0.50 -0.75 4.35 3.78 2oaxA1 LEU 939 HB2 -0.18 0.17 0.22 -0.04 1.64 1.81 2oaxA1 LEU 939 HB3 -0.54 -0.01 -0.01 -0.04 1.64 1.04 2oaxA1 LEU 939 HG -0.23 -0.01 0.01 -0.04 1.64 1.38 2oaxA1 LEU 939 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.82 2oaxA1 LEU 939 HD23 -0.06 -0.03 -0.00 -0.04 0.89 0.75 2oaxA1 GLU 940 H -0.10 0.64 -0.01 -0.55 8.60 8.59 2oaxA1 GLU 940 HA -0.04 0.04 0.43 -0.75 4.29 3.96 2oaxA1 GLU 940 HB2 0.10 -0.05 0.08 -0.04 2.09 2.18 2oaxA1 GLU 940 HB3 0.05 0.08 0.14 -0.04 1.99 2.21 2oaxA1 GLU 940 HG2 0.04 0.21 0.24 -0.04 2.34 2.79 2oaxA1 GLU 940 HG3 0.10 -0.06 -0.09 -0.04 2.34 2.25 2oaxA1 PHE 941 H 0.15 0.43 -0.32 -0.55 8.34 8.04 2oaxA1 PHE 941 HA 0.14 0.03 0.50 -0.75 4.62 4.54 2oaxA1 PHE 941 HB2 0.04 0.02 0.12 -0.04 3.15 3.29 2oaxA1 PHE 941 HB3 0.03 0.14 0.13 -0.04 3.06 3.32 2oaxA1 PHE 941 HD2 0.11 0.02 0.00 -0.04 7.28 7.36 2oaxA1 PHE 941 HE2 0.15 -0.00 0.01 -0.04 7.38 7.49 2oaxA1 PHE 941 HZ 0.12 0.12 0.05 -0.04 7.32 7.56 2oaxA1 CYS 942 H 0.01 0.41 -0.27 -0.55 8.50 8.09 2oaxA1 CYS 942 HA 0.01 -0.01 0.44 -0.75 4.58 4.27 2oaxA1 CYS 942 HB2 0.06 0.07 0.16 -0.04 2.97 3.21 2oaxA1 CYS 942 HB3 -0.17 0.23 0.27 -0.04 2.97 3.26 2oaxA1 PHE 943 H -0.11 0.59 -0.08 -0.55 8.34 8.18 2oaxA1 PHE 943 HA 0.09 -0.01 0.39 -0.75 4.62 4.33 2oaxA1 PHE 943 HB2 0.10 0.10 0.11 -0.04 3.15 3.43 2oaxA1 PHE 943 HB3 0.08 -0.04 0.02 -0.04 3.06 3.08 2oaxA1 PHE 943 HD2 0.04 -0.05 -0.06 -0.04 7.28 7.17 2oaxA1 PHE 943 HE2 0.04 0.01 -0.04 -0.04 7.38 7.35 2oaxA1 PHE 943 HZ 0.04 0.03 -0.12 -0.04 7.32 7.23 2oaxA1 TYR 944 H 0.25 0.41 -0.34 -0.55 8.29 8.07 2oaxA1 TYR 944 HA 0.06 0.04 0.42 -0.75 4.56 4.32 2oaxA1 TYR 944 HB2 0.07 0.01 0.10 -0.04 3.06 3.20 2oaxA1 TYR 944 HB3 -0.02 0.13 0.20 -0.04 2.98 3.25 2oaxA1 TYR 944 HD2 -0.03 0.03 -0.00 -0.04 7.15 7.10 2oaxA1 TYR 944 HE2 0.06 -0.01 -0.04 -0.04 6.85 6.82 2oaxA1 THR 945 H -0.18 0.57 -0.05 -0.55 8.28 8.08 2oaxA1 THR 945 HA -0.49 -0.02 0.28 -0.75 4.39 3.41 2oaxA1 THR 945 HB 0.04 0.12 0.09 -0.04 4.32 4.53 2oaxA1 THR 945 HG23 0.08 -0.02 -0.08 -0.04 1.22 1.16 2oaxA1 PHE 946 H 0.16 0.46 -0.45 -0.55 8.34 7.95 2oaxA1 PHE 946 HA -0.71 0.04 0.49 -0.75 4.62 3.69 2oaxA1 PHE 946 HB2 -0.22 0.07 0.07 -0.04 3.15 3.03 2oaxA1 PHE 946 HB3 -0.09 0.12 0.15 -0.04 3.06 3.20 2oaxA1 PHE 946 HD2 -1.18 0.03 -0.08 -0.04 7.28 6.01 2oaxA1 PHE 946 HE2 -0.24 -0.01 -0.04 -0.04 7.38 7.05 2oaxA1 PHE 946 HZ -0.15 0.00 0.00 -0.04 7.32 7.14 2oaxA1 ARG 947 H 0.03 0.70 0.04 -0.55 8.46 8.68 2oaxA1 ARG 947 HA -0.30 0.02 0.44 -0.75 4.34 3.74 2oaxA1 ARG 947 HB2 0.05 0.26 0.21 -0.04 1.90 2.38 2oaxA1 ARG 947 HB3 -0.05 -0.03 0.09 -0.04 1.80 1.78 2oaxA1 ARG 947 HG2 -0.02 -0.04 0.12 -0.04 1.67 1.69 2oaxA1 ARG 947 HG3 0.04 -0.02 0.05 -0.04 1.67 1.70 2oaxA1 ARG 947 HD2 0.03 -0.03 0.03 -0.04 3.22 3.21 2oaxA1 ARG 947 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2oaxA1 GLU 948 H -0.40 0.09 -1.08 -0.55 8.60 6.66 2oaxA1 GLU 948 HA -0.50 0.13 0.81 -0.75 4.29 3.97 2oaxA1 GLU 948 HB2 -0.57 0.11 -0.05 -0.04 2.09 1.53 2oaxA1 GLU 948 HB3 -0.27 -0.13 0.11 -0.04 1.99 1.66 2oaxA1 GLU 948 HG2 -0.18 0.01 -0.62 -0.04 2.34 1.51 2oaxA1 GLU 948 HG3 -0.32 -0.04 -0.12 -0.04 2.34 1.82 2oaxA1 SER 949 H -0.37 0.38 0.05 -0.55 8.46 7.98 2oaxA1 SER 949 HA -0.03 -0.12 0.49 -0.75 4.49 4.08 2oaxA1 SER 949 HB2 0.20 0.12 0.20 -0.04 3.95 4.42 2oaxA1 SER 949 HB3 0.24 0.15 0.24 -0.04 3.93 4.52 2oaxA1 HIS 950 H -0.34 0.09 -0.81 -0.55 8.41 6.80 2oaxA1 HIS 950 HA -0.09 0.05 0.31 -0.75 4.63 4.15 2oaxA1 HIS 950 HB2 -0.08 0.03 -0.07 -0.04 3.26 3.10 2oaxA1 HIS 950 HB3 -0.08 -0.01 0.05 -0.04 3.20 3.12 2oaxA1 HIS 950 HD2 -0.09 -0.02 -0.01 -0.04 6.97 6.81 2oaxA1 HIS 950 HE1 -0.42 0.02 -0.01 -0.04 7.75 7.30 2oaxA1 ALA 951 H -0.04 0.44 -0.27 -0.55 8.40 7.99 2oaxA1 ALA 951 HA 0.01 0.20 0.90 -0.75 4.34 4.70 2oaxA1 ALA 951 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 2oaxA1 LEU 952 H -0.05 0.38 0.18 -0.55 8.37 8.34 2oaxA1 LEU 952 HA -0.00 0.05 0.40 -0.75 4.35 4.04 2oaxA1 LEU 952 HB2 -0.02 -0.06 -0.01 -0.04 1.64 1.51 2oaxA1 LEU 952 HB3 -0.02 -0.02 0.08 -0.04 1.64 1.64 2oaxA1 LEU 952 HG -0.14 0.46 -0.11 -0.04 1.64 1.81 2oaxA1 LEU 952 HD13 -0.29 0.07 -0.08 -0.04 0.93 0.58 2oaxA1 LEU 952 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 2oaxA1 LYS 953 H 0.01 0.25 -0.58 -0.55 8.42 7.55 2oaxA1 LYS 953 HA 0.03 0.09 0.17 -0.75 4.32 3.85 2oaxA1 LYS 953 HB2 0.01 0.13 -0.15 -0.04 1.87 1.83 2oaxA1 LYS 953 HB3 0.01 -0.09 0.17 -0.04 1.79 1.84 2oaxA1 LYS 953 HG2 0.01 -0.00 -0.05 -0.04 1.46 1.38 2oaxA1 LYS 953 HG3 0.01 0.29 -0.20 -0.04 1.46 1.52 2oaxA1 LYS 953 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 2oaxA1 LYS 953 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.58 2oaxA1 LYS 953 HE2 0.00 -0.00 0.00 -0.04 2.99 2.96 2oaxA1 LYS 953 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 2oaxA1 VAL 954 H 0.07 0.08 -0.22 -0.55 8.24 7.63 2oaxA1 VAL 954 HA -0.01 0.12 0.74 -0.75 4.13 4.22 2oaxA1 VAL 954 HB 0.18 -0.01 0.05 -0.04 2.12 2.30 2oaxA1 VAL 954 HG13 -0.27 0.02 -0.19 -0.04 0.97 0.49 2oaxA1 VAL 954 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 2oaxA1 GLU 955 H -0.03 0.11 0.14 -0.55 8.60 8.28 2oaxA1 GLU 955 HA 0.19 0.13 0.58 -0.75 4.29 4.44 2oaxA1 GLU 955 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 2oaxA1 GLU 955 HB3 0.02 -0.01 -0.08 -0.04 1.99 1.87 2oaxA1 GLU 955 HG2 0.04 -0.02 -0.04 -0.04 2.34 2.27 2oaxA1 GLU 955 HG3 0.08 -0.02 0.01 -0.04 2.34 2.37 2oaxA1 PHE 956 H 0.32 0.20 0.09 -0.55 8.34 8.40 2oaxA1 PHE 956 HA 0.07 0.20 0.86 -0.75 4.62 5.00 2oaxA1 PHE 956 HB2 0.20 -0.02 0.09 -0.04 3.15 3.38 2oaxA1 PHE 956 HB3 0.12 -0.04 -0.04 -0.04 3.06 3.06 2oaxA1 PHE 956 HD2 0.10 -0.04 -0.18 -0.04 7.28 7.12 2oaxA1 PHE 956 HE2 0.10 0.05 -0.08 -0.04 7.38 7.40 2oaxA1 PHE 956 HZ 0.07 -0.06 -0.39 -0.04 7.32 6.89 2oaxA1 PRO 957 HA 0.06 0.09 0.41 -0.51 4.44 4.49 2oaxA1 PRO 957 HB2 0.03 -0.16 0.09 -0.04 2.28 2.20 2oaxA1 PRO 957 HB3 0.03 0.07 0.16 -0.04 2.02 2.23 2oaxA1 PRO 957 HG2 0.02 0.21 0.06 -0.04 2.03 2.29 2oaxA1 PRO 957 HG3 0.02 0.07 -0.01 -0.04 2.03 2.06 2oaxA1 PRO 957 HD2 0.05 0.08 0.12 -0.04 3.68 3.89 2oaxA1 PRO 957 HD3 -0.02 0.24 -0.06 -0.04 3.65 3.77 2oaxA1 ALA 958 H 0.04 0.18 0.19 -0.55 8.40 8.26 2oaxA1 ALA 958 HA 0.04 0.12 0.40 -0.75 4.34 4.15 2oaxA1 ALA 958 HB3 0.02 0.03 0.10 -0.04 1.41 1.51 2oaxA1 MET 959 H 0.00 0.05 -0.24 -0.55 8.47 7.74 2oaxA1 MET 959 HA -0.05 0.11 0.39 -0.75 4.52 4.21 2oaxA1 MET 959 HB2 -0.01 -0.04 0.11 -0.04 2.15 2.17 2oaxA1 MET 959 HB3 -0.05 0.05 -0.04 -0.04 2.03 1.94 2oaxA1 MET 959 HG2 -0.01 -0.01 0.01 -0.04 2.63 2.58 2oaxA1 MET 959 HG3 0.01 0.08 -0.01 -0.04 2.56 2.59 2oaxA1 MET 959 HE3 -0.05 -0.01 0.02 -0.04 2.10 2.02 2oaxA1 LEU 960 H -0.04 0.12 -0.22 -0.55 8.37 7.68 2oaxA1 LEU 960 HA -0.42 0.06 0.41 -0.75 4.35 3.65 2oaxA1 LEU 960 HB2 0.06 0.04 0.08 -0.04 1.64 1.78 2oaxA1 LEU 960 HB3 0.11 0.03 -0.09 -0.04 1.64 1.66 2oaxA1 LEU 960 HG -0.34 -0.01 0.01 -0.04 1.64 1.26 2oaxA1 LEU 960 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 2oaxA1 LEU 960 HD23 0.19 0.02 0.04 -0.04 0.89 1.10 2oaxA1 VAL 961 H 0.02 0.53 -0.21 -0.55 8.24 8.03 2oaxA1 VAL 961 HA -0.20 -0.00 0.31 -0.75 4.13 3.48 2oaxA1 VAL 961 HB 0.03 0.08 0.09 -0.04 2.12 2.28 2oaxA1 VAL 961 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.94 2oaxA1 VAL 961 HG23 0.21 0.06 -0.06 -0.04 0.95 1.12 2oaxA1 GLU 962 H -0.09 0.45 -0.27 -0.55 8.60 8.14 2oaxA1 GLU 962 HA -0.09 0.04 0.35 -0.75 4.29 3.84 2oaxA1 GLU 962 HB2 -0.05 -0.03 0.07 -0.04 2.09 2.03 2oaxA1 GLU 962 HB3 -0.08 0.09 0.10 -0.04 1.99 2.06 2oaxA1 GLU 962 HG2 -0.08 0.03 -0.33 -0.04 2.34 1.92 2oaxA1 GLU 962 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.21 2oaxA1 ILE 963 H -0.25 0.40 -0.13 -0.55 8.25 7.72 2oaxA1 ILE 963 HA -0.21 0.06 0.49 -0.75 4.18 3.76 2oaxA1 ILE 963 HB -0.72 -0.01 0.20 -0.04 1.89 1.32 2oaxA1 ILE 963 HG12 -0.26 -0.02 0.03 -0.04 1.49 1.20 2oaxA1 ILE 963 HG13 -0.25 0.03 0.08 -0.04 1.21 1.03 2oaxA1 ILE 963 HG23 -0.80 -0.02 -0.03 -0.04 0.93 0.04 2oaxA1 ILE 963 HD13 -0.43 -0.04 -0.11 -0.04 0.88 0.26 2oaxA1 ILE 964 H -0.37 0.83 0.07 -0.55 8.25 8.23 2oaxA1 ILE 964 HA -0.05 0.01 0.43 -0.75 4.18 3.82 2oaxA1 ILE 964 HB -0.79 0.05 0.10 -0.04 1.89 1.21 2oaxA1 ILE 964 HG12 0.13 -0.03 0.00 -0.04 1.49 1.55 2oaxA1 ILE 964 HG13 -0.32 0.11 0.10 -0.04 1.21 1.06 2oaxA1 ILE 964 HG23 -0.29 -0.01 -0.12 -0.04 0.93 0.47 2oaxA1 ILE 964 HD13 0.00 -0.02 -0.12 -0.04 0.88 0.71 2oaxA1 SER 965 H -0.35 0.64 -0.05 -0.55 8.46 8.15 2oaxA1 SER 965 HA -0.19 -0.01 0.35 -0.75 4.49 3.89 2oaxA1 SER 965 HB2 -0.02 -0.08 0.16 -0.04 3.95 3.96 2oaxA1 SER 965 HB3 -0.07 -0.03 0.14 -0.04 3.93 3.93 2oaxA1 ASP 966 H -0.18 0.13 -1.29 -0.55 8.40 6.51 2oaxA1 ASP 966 HA -0.09 0.05 0.85 -0.75 4.63 4.69 2oaxA1 ASP 966 HB2 -0.08 0.05 0.03 -0.04 2.71 2.67 2oaxA1 ASP 966 HB3 -0.12 0.19 0.21 -0.04 2.70 2.94 2oaxA1 GLN 967 H -0.16 0.43 0.24 -0.55 8.47 8.43 2oaxA1 GLN 967 HA -0.24 0.02 0.55 -0.75 4.36 3.94 2oaxA1 GLN 967 HB2 0.05 -0.07 0.19 -0.04 2.15 2.28 2oaxA1 GLN 967 HB3 0.05 0.01 -0.01 -0.04 2.02 2.02 2oaxA1 GLN 967 HG2 -0.14 0.11 0.09 -0.04 2.40 2.41 2oaxA1 GLN 967 HG3 0.06 -0.01 0.05 -0.04 2.39 2.45 2oaxA1 GLN 967 HE21 -0.92 -0.07 -0.17 -0.04 6.97 5.76 2oaxA1 GLN 967 HE22 -0.20 -0.03 -0.16 -0.04 7.69 7.26 2oaxA1 LEU 968 H -0.36 0.65 0.20 -0.55 8.37 8.32 2oaxA1 LEU 968 HA -0.83 0.04 0.27 -0.75 4.35 3.08 2oaxA1 LEU 968 HB2 -1.81 -0.10 0.06 -0.04 1.64 -0.25 2oaxA1 LEU 968 HB3 -0.52 0.14 0.05 -0.04 1.64 1.27 2oaxA1 LEU 968 HG -0.29 0.02 -0.31 -0.04 1.64 1.02 2oaxA1 LEU 968 HD13 -0.55 -0.01 -0.04 -0.04 0.93 0.28 2oaxA1 LEU 968 HD23 -0.13 -0.03 -0.04 -0.04 0.89 0.65 2oaxA1 PRO 969 HA -0.10 0.00 0.25 -0.51 4.44 4.09 2oaxA1 PRO 969 HB2 -0.06 -0.04 0.06 -0.04 2.28 2.20 2oaxA1 PRO 969 HB3 -0.07 0.02 0.06 -0.04 2.02 1.99 2oaxA1 PRO 969 HG2 -0.10 -0.04 -0.30 -0.04 2.03 1.56 2oaxA1 PRO 969 HG3 -0.09 0.63 -0.15 -0.04 2.03 2.38 2oaxA1 PRO 969 HD2 -0.23 0.01 -0.71 -0.04 3.68 2.72 2oaxA1 PRO 969 HD3 -0.19 0.03 -0.12 -0.04 3.65 3.33 2oaxA1 LYS 970 H -0.06 0.18 -0.09 -0.55 8.42 7.89 2oaxA1 LYS 970 HA -0.02 0.06 0.57 -0.75 4.32 4.17 2oaxA1 LYS 970 HB2 -0.01 0.08 0.16 -0.04 1.87 2.05 2oaxA1 LYS 970 HB3 0.00 -0.04 0.02 -0.04 1.79 1.73 2oaxA1 LYS 970 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 2oaxA1 LYS 970 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.42 2oaxA1 LYS 970 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2oaxA1 LYS 970 HD3 -0.00 0.05 0.05 -0.04 1.68 1.74 2oaxA1 LYS 970 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2oaxA1 LYS 970 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2oaxA1 VAL 971 H -0.05 0.23 -0.07 -0.55 8.24 7.80 2oaxA1 VAL 971 HA 0.02 -0.10 0.33 -0.75 4.13 3.63 2oaxA1 VAL 971 HB -0.16 0.14 0.21 -0.04 2.12 2.27 2oaxA1 VAL 971 HG13 0.13 -0.03 -0.15 -0.04 0.97 0.87 2oaxA1 VAL 971 HG23 0.03 -0.00 0.08 -0.04 0.95 1.02 2oaxA1 GLU 972 H -0.03 0.43 -0.53 -0.55 8.60 7.92 2oaxA1 GLU 972 HA 0.04 0.04 0.65 -0.75 4.29 4.27 2oaxA1 GLU 972 HB2 -0.09 0.55 0.16 -0.04 2.09 2.67 2oaxA1 GLU 972 HB3 -0.02 -0.10 0.17 -0.04 1.99 2.00 2oaxA1 GLU 972 HG2 0.04 -0.10 -0.10 -0.04 2.34 2.13 2oaxA1 GLU 972 HG3 0.09 -0.05 0.06 -0.04 2.34 2.40 2oaxA1 SER 973 H 0.02 0.18 0.16 -0.55 8.46 8.27 2oaxA1 SER 973 HA 0.04 0.08 0.41 -0.75 4.49 4.27 2oaxA1 SER 973 HB2 0.03 -0.19 0.19 -0.04 3.95 3.94 2oaxA1 SER 973 HB3 0.02 0.03 0.15 -0.04 3.93 4.10 2oaxA1 GLY 974 H 0.04 0.11 0.08 -0.55 8.43 8.11 2oaxA1 GLY 974 HA2 0.05 0.20 0.45 -0.51 4.01 4.20 2oaxA1 GLY 974 HA3 0.04 0.01 0.39 -0.51 4.01 3.95 2oaxA1 ASN 975 H 0.06 0.68 -0.63 -0.55 8.53 8.09 2oaxA1 ASN 975 HA 0.05 0.08 0.73 -0.75 4.76 4.87 2oaxA1 ASN 975 HB2 0.07 0.11 -0.06 -0.04 2.88 2.95 2oaxA1 ASN 975 HB3 0.09 -0.08 0.12 -0.04 2.79 2.88 2oaxA1 ASN 975 HD21 0.02 0.00 -0.07 -0.04 7.03 6.94 2oaxA1 ASN 975 HD22 0.04 -0.03 -0.09 -0.04 7.74 7.61 2oaxA1 ALA 976 H 0.09 0.19 -0.31 -0.55 8.40 7.81 2oaxA1 ALA 976 HA 0.19 0.20 0.78 -0.75 4.34 4.76 2oaxA1 ALA 976 HB3 0.19 0.03 0.00 -0.04 1.41 1.59 2oaxA1 LYS 977 H 0.01 0.42 -0.02 -0.55 8.42 8.28 2oaxA1 LYS 977 HA 0.04 0.13 0.60 -0.75 4.32 4.34 2oaxA1 LYS 977 HB2 0.01 -0.04 -0.02 -0.04 1.87 1.78 2oaxA1 LYS 977 HB3 -0.03 0.01 0.02 -0.04 1.79 1.75 2oaxA1 LYS 977 HG2 0.01 0.09 -0.46 -0.04 1.46 1.05 2oaxA1 LYS 977 HG3 0.03 -0.02 -0.06 -0.04 1.46 1.37 2oaxA1 LYS 977 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.60 2oaxA1 LYS 977 HD3 -0.02 -0.03 -0.11 -0.04 1.68 1.48 2oaxA1 LYS 977 HE2 0.02 0.02 -0.11 -0.04 2.99 2.88 2oaxA1 LYS 977 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 2oaxA1 PRO 978 HA -0.10 0.17 0.58 -0.51 4.44 4.59 2oaxA1 PRO 978 HB2 -0.26 -0.06 0.04 -0.04 2.28 1.97 2oaxA1 PRO 978 HB3 -0.12 0.01 0.04 -0.04 2.02 1.90 2oaxA1 PRO 978 HG2 0.07 -0.03 0.09 -0.04 2.03 2.12 2oaxA1 PRO 978 HG3 -0.06 0.07 0.04 -0.04 2.03 2.04 2oaxA1 PRO 978 HD2 0.09 -0.00 0.25 -0.04 3.68 3.98 2oaxA1 PRO 978 HD3 0.04 0.57 0.60 -0.04 3.65 4.82 2oaxA1 LEU 979 H -0.03 0.79 0.38 -0.55 8.37 8.96 2oaxA1 LEU 979 HA -0.10 0.04 0.76 -0.75 4.35 4.30 2oaxA1 LEU 979 HB2 -0.10 0.04 0.25 -0.04 1.64 1.79 2oaxA1 LEU 979 HB3 -0.18 -0.04 0.01 -0.04 1.64 1.40 2oaxA1 LEU 979 HG 0.00 0.13 -0.07 -0.04 1.64 1.67 2oaxA1 LEU 979 HD13 0.17 0.02 -0.03 -0.04 0.93 1.05 2oaxA1 LEU 979 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 2oaxA1 TYR 980 H -0.00 0.16 0.18 -0.55 8.29 8.08 2oaxA1 TYR 980 HA -0.21 0.15 0.83 -0.75 4.56 4.58 2oaxA1 TYR 980 HB2 -0.05 0.05 0.05 -0.04 3.06 3.06 2oaxA1 TYR 980 HB3 -0.05 -0.12 0.07 -0.04 2.98 2.84 2oaxA1 TYR 980 HD2 -0.04 -0.03 0.03 -0.04 7.15 7.07 2oaxA1 TYR 980 HE2 0.03 0.03 0.01 -0.04 6.85 6.88 2oaxA1 PHE 981 H 0.08 0.09 0.15 -0.55 8.34 8.11 2oaxA1 PHE 981 HA -0.15 0.20 0.76 -0.75 4.62 4.69 2oaxA1 PHE 981 HB2 -0.48 0.02 -0.01 -0.04 3.15 2.64 2oaxA1 PHE 981 HB3 -0.63 -0.03 0.01 -0.04 3.06 2.37 2oaxA1 PHE 981 HD2 -0.14 0.01 -0.00 -0.04 7.28 7.10 2oaxA1 PHE 981 HE2 -0.08 0.00 -0.07 -0.04 7.38 7.20 2oaxA1 PHE 981 HZ -0.09 0.01 -0.07 -0.04 7.32 7.13 2oaxA1 HIS 982 H 0.06 0.04 -0.06 -0.55 8.41 7.91 2oaxA1 HIS 982 HA 0.11 0.26 0.59 -0.75 4.63 4.83 2oaxA1 HIS 982 HB2 -0.00 -0.00 0.00 -0.04 3.26 3.22 2oaxA1 HIS 982 HB3 0.07 0.03 0.02 -0.04 3.20 3.28 2oaxA1 HIS 982 HD2 -0.24 -0.02 -0.19 -0.04 6.97 6.49 2oaxA1 HIS 982 HE1 0.07 -0.04 -0.06 -0.04 7.75 7.68