============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 5 1.000 15.242 26.175 -7.734 -99.200 -91.000 TYR 6 0.840 11.434 29.142 -15.080 -99.200 -91.000 PHE 11 1.000 6.380 31.030 -14.059 -99.200 -91.000 HIS 15 0.900 15.307 27.039 -18.281 -99.200 -91.000 TYR 16 0.840 19.866 22.842 -11.504 -99.200 -91.000 HIS 22 0.900 20.554 20.594 -6.451 -99.200 -91.000 TYR 28 0.840 23.711 23.537 -10.882 -99.200 -91.000 PHE 29 1.000 19.139 29.031 -9.495 -99.200 -91.000 TRP 42 1.040 10.618 21.289 -4.098 -99.200 -91.000 TRP6 42 1.020 12.702 20.297 -4.581 -99.200 -91.000 TYR 45 0.840 16.916 26.212 3.687 -99.200 -91.000 PHE 50 1.000 21.022 22.266 2.676 -99.200 -91.000 TYR 55 0.840 12.756 33.378 1.001 -99.200 -91.000 PHE 56 1.000 5.647 24.876 2.538 -99.200 -91.000 TYR 62 0.840 5.107 29.483 -5.549 -99.200 -91.000 TYR 65 0.840 11.683 39.498 -4.868 -99.200 -91.000 TRP 68 1.040 10.110 32.908 -3.195 -99.200 -91.000 TRP6 68 1.020 10.361 32.920 -5.544 -99.200 -91.000 PHE 71 1.000 12.598 39.135 4.546 -99.200 -91.000 HIS 83 0.900 2.641 12.457 3.070 -99.200 -91.000 HIS 87 0.900 2.321 17.397 9.822 -99.200 -91.000 TYR 92 0.840 8.575 22.100 25.955 -99.200 -91.000 TYR 97 0.840 12.771 21.035 24.751 -99.200 -91.000 HIS 110 0.900 -2.368 36.193 16.420 -99.200 -91.000 PHE 115 1.000 -1.419 27.443 21.841 -99.200 -91.000 HIS 116 0.900 -1.911 27.496 29.605 -99.200 -91.000 PHE 117 1.000 2.189 28.729 27.324 -99.200 -91.000 PHE 120 1.000 3.370 30.960 22.416 -99.200 -91.000 HIS 121 0.900 11.061 33.072 24.685 -99.200 -91.000 PHE 123 1.000 8.410 26.451 18.742 -99.200 -91.000 HIS 124 0.900 10.760 16.877 21.756 -99.200 -91.000 TYR 129 0.840 10.175 16.743 7.836 -99.200 -91.000 TRP 130 1.040 5.074 20.648 12.975 -99.200 -91.000 TRP6 130 1.020 2.857 21.134 13.672 -99.200 -91.000 TYR 133 0.840 4.728 30.703 7.961 -99.200 -91.000 TYR 138 0.840 -0.651 29.952 8.745 -99.200 -91.000 TYR 143 0.840 12.762 31.927 11.338 -99.200 -91.000 TYR 150 0.840 14.119 22.874 15.857 -99.200 -91.000 TYR 153 0.840 16.930 34.076 19.641 -99.200 -91.000 HIS 154 0.900 21.253 32.590 18.713 -99.200 -91.000 TRP 156 1.040 13.437 29.273 15.581 -99.200 -91.000 TRP6 156 1.020 12.962 28.854 17.865 -99.200 -91.000 PHE 172 1.000 -2.610 24.765 -3.799 -99.200 -91.000 TYR 173 0.840 -5.753 21.165 -6.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5dA1 GLY 1 HA2 0.12 -0.15 0.01 -0.51 4.01 3.48 1a5dA1 GLY 1 HA3 0.09 -0.05 0.03 -0.51 4.01 3.57 1a5dA1 LYS 2 H 0.29 0.32 0.24 -0.55 8.42 8.72 1a5dA1 LYS 2 HA 0.18 0.41 1.02 -0.75 4.32 5.18 1a5dA1 LYS 2 HB2 0.06 0.08 -0.25 -0.04 1.87 1.72 1a5dA1 LYS 2 HB3 0.03 -0.17 0.03 -0.04 1.79 1.65 1a5dA1 LYS 2 HG2 -0.10 0.01 -0.10 -0.04 1.46 1.23 1a5dA1 LYS 2 HG3 -0.02 0.03 -0.04 -0.04 1.46 1.38 1a5dA1 LYS 2 HD2 -0.04 -0.07 -0.11 -0.04 1.69 1.43 1a5dA1 LYS 2 HD3 -0.05 -0.02 -0.10 -0.04 1.68 1.47 1a5dA1 LYS 2 HE2 0.01 0.00 -0.10 -0.04 2.99 2.86 1a5dA1 LYS 2 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.84 1a5dA1 ILE 3 H -0.31 0.64 0.41 -0.55 8.25 8.44 1a5dA1 ILE 3 HA -0.45 0.21 1.03 -0.75 4.18 4.22 1a5dA1 ILE 3 HB -1.70 0.03 -0.25 -0.04 1.89 -0.07 1a5dA1 ILE 3 HG12 -1.46 -0.01 -0.27 -0.04 1.49 -0.30 1a5dA1 ILE 3 HG13 -0.77 0.05 -0.08 -0.04 1.21 0.36 1a5dA1 ILE 3 HG23 -1.35 0.03 -0.17 -0.04 0.93 -0.61 1a5dA1 ILE 3 HD13 -1.03 -0.01 -0.22 -0.04 0.88 -0.43 1a5dA1 THR 4 H -0.48 0.51 0.33 -0.55 8.28 8.09 1a5dA1 THR 4 HA -0.39 0.41 1.14 -0.75 4.39 4.80 1a5dA1 THR 4 HB -0.23 -0.08 0.09 -0.04 4.32 4.06 1a5dA1 THR 4 HG23 -0.41 0.01 -0.26 -0.04 1.22 0.52 1a5dA1 PHE 5 H -0.05 0.45 0.29 -0.55 8.34 8.48 1a5dA1 PHE 5 HA -0.26 0.19 0.98 -0.75 4.62 4.79 1a5dA1 PHE 5 HB2 -1.03 -0.01 0.03 -0.04 3.15 2.10 1a5dA1 PHE 5 HB3 -0.64 0.04 0.02 -0.04 3.06 2.45 1a5dA1 PHE 5 HD2 -0.17 0.09 -0.05 -0.04 7.28 7.12 1a5dA1 PHE 5 HE2 -0.20 -0.00 -0.19 -0.04 7.38 6.94 1a5dA1 PHE 5 HZ -0.25 -0.01 -0.23 -0.04 7.32 6.78 1a5dA1 TYR 6 H 0.16 0.64 0.32 -0.55 8.29 8.86 1a5dA1 TYR 6 HA 0.07 0.31 1.05 -0.75 4.56 5.23 1a5dA1 TYR 6 HB2 0.06 -0.07 0.05 -0.04 3.06 3.06 1a5dA1 TYR 6 HB3 0.07 0.22 -0.05 -0.04 2.98 3.19 1a5dA1 TYR 6 HD2 0.13 0.10 -0.44 -0.04 7.15 6.90 1a5dA1 TYR 6 HE2 -0.08 -0.01 -0.22 -0.04 6.85 6.50 1a5dA1 GLU 7 H 0.15 0.68 0.29 -0.55 8.60 9.17 1a5dA1 GLU 7 HA 0.07 0.28 0.46 -0.75 4.29 4.35 1a5dA1 GLU 7 HB2 0.11 -0.10 0.29 -0.04 2.09 2.35 1a5dA1 GLU 7 HB3 0.09 -0.07 0.10 -0.04 1.99 2.07 1a5dA1 GLU 7 HG2 0.14 0.18 0.18 -0.04 2.34 2.80 1a5dA1 GLU 7 HG3 0.12 0.14 0.08 -0.04 2.34 2.63 1a5dA1 ASP 8 H 0.14 0.54 0.04 -0.55 8.40 8.57 1a5dA1 ASP 8 HA 0.05 0.10 0.77 -0.75 4.63 4.80 1a5dA1 ASP 8 HB2 0.04 0.02 -0.23 -0.04 2.71 2.50 1a5dA1 ASP 8 HB3 0.01 -0.00 0.01 -0.04 2.70 2.68 1a5dA1 ARG 9 H -0.02 0.06 0.13 -0.55 8.46 8.08 1a5dA1 ARG 9 HA -0.11 0.22 0.33 -0.75 4.34 4.02 1a5dA1 ARG 9 HB2 -0.15 0.21 0.31 -0.04 1.90 2.23 1a5dA1 ARG 9 HB3 -0.06 -0.08 0.21 -0.04 1.80 1.83 1a5dA1 ARG 9 HG2 -0.06 -0.06 0.03 -0.04 1.67 1.54 1a5dA1 ARG 9 HG3 -0.11 0.04 -0.36 -0.04 1.67 1.20 1a5dA1 ARG 9 HD2 -0.09 -0.03 0.04 -0.04 3.22 3.09 1a5dA1 ARG 9 HD3 -0.08 -0.01 -0.03 -0.04 3.22 3.06 1a5dA1 GLY 10 H -0.40 0.62 0.36 -0.55 8.43 8.47 1a5dA1 GLY 10 HA2 -0.57 -0.03 0.35 -0.51 4.01 3.26 1a5dA1 GLY 10 HA3 -0.23 0.04 0.35 -0.51 4.01 3.66 1a5dA1 PHE 11 H -0.81 0.08 -0.20 -0.55 8.34 6.86 1a5dA1 PHE 11 HA -1.11 0.01 0.15 -0.75 4.62 2.92 1a5dA1 PHE 11 HB2 -0.39 0.12 0.09 -0.04 3.15 2.92 1a5dA1 PHE 11 HB3 -1.11 -0.01 0.00 -0.04 3.06 1.90 1a5dA1 PHE 11 HD2 -0.27 0.08 -0.27 -0.04 7.28 6.78 1a5dA1 PHE 11 HE2 0.01 0.14 -0.15 -0.04 7.38 7.34 1a5dA1 PHE 11 HZ -0.01 -0.08 -0.27 -0.04 7.32 6.92 1a5dA1 GLN 12 H -0.10 0.35 -0.22 -0.55 8.47 7.95 1a5dA1 GLN 12 HA 0.01 0.19 0.86 -0.75 4.36 4.67 1a5dA1 GLN 12 HB2 -0.03 0.08 -0.17 -0.04 2.15 1.99 1a5dA1 GLN 12 HB3 0.02 -0.11 -0.03 -0.04 2.02 1.86 1a5dA1 GLN 12 HG2 -0.07 0.23 -0.48 -0.04 2.40 2.05 1a5dA1 GLN 12 HG3 -0.03 -0.07 -0.10 -0.04 2.39 2.14 1a5dA1 GLN 12 HE21 -0.01 -0.11 0.04 -0.04 6.97 6.85 1a5dA1 GLN 12 HE22 -0.03 0.21 -0.08 -0.04 7.69 7.75 1a5dA1 GLY 13 H 0.10 0.13 0.11 -0.55 8.43 8.23 1a5dA1 GLY 13 HA2 0.12 0.02 0.31 -0.51 4.01 3.95 1a5dA1 GLY 13 HA3 0.13 0.03 0.64 -0.51 4.01 4.29 1a5dA1 ARG 14 H 0.13 0.05 0.22 -0.55 8.46 8.31 1a5dA1 ARG 14 HA 0.11 0.07 0.57 -0.75 4.34 4.33 1a5dA1 ARG 14 HB2 0.08 -0.04 0.20 -0.04 1.90 2.10 1a5dA1 ARG 14 HB3 0.11 -0.07 0.20 -0.04 1.80 1.99 1a5dA1 ARG 14 HG2 0.09 0.21 0.04 -0.04 1.67 1.97 1a5dA1 ARG 14 HG3 0.02 -0.01 0.15 -0.04 1.67 1.80 1a5dA1 ARG 14 HD2 0.05 -0.05 0.04 -0.04 3.22 3.21 1a5dA1 ARG 14 HD3 0.08 -0.11 0.02 -0.04 3.22 3.17 1a5dA1 HIS 15 H -0.28 0.21 0.30 -0.55 8.41 8.10 1a5dA1 HIS 15 HA -0.11 0.32 0.83 -0.75 4.63 4.92 1a5dA1 HIS 15 HB2 -0.53 -0.05 0.01 -0.04 3.26 2.64 1a5dA1 HIS 15 HB3 -0.27 0.01 -0.16 -0.04 3.20 2.73 1a5dA1 HIS 15 HD2 -0.07 -0.05 -0.19 -0.04 6.97 6.62 1a5dA1 HIS 15 HE1 0.09 -0.03 -0.01 -0.04 7.75 7.76 1a5dA1 TYR 16 H 0.02 0.38 0.28 -0.55 8.29 8.42 1a5dA1 TYR 16 HA -0.02 0.08 0.77 -0.75 4.56 4.63 1a5dA1 TYR 16 HB2 0.26 0.20 -0.14 -0.04 3.06 3.33 1a5dA1 TYR 16 HB3 0.33 -0.07 0.04 -0.04 2.98 3.24 1a5dA1 TYR 16 HD2 -0.02 -0.02 -0.01 -0.04 7.15 7.06 1a5dA1 TYR 16 HE2 -0.61 -0.04 -0.04 -0.04 6.85 6.12 1a5dA1 GLU 17 H -0.26 0.17 0.18 -0.55 8.60 8.14 1a5dA1 GLU 17 HA -0.27 0.20 0.93 -0.75 4.29 4.39 1a5dA1 GLU 17 HB2 -0.09 -0.04 0.09 -0.04 2.09 2.00 1a5dA1 GLU 17 HB3 -0.17 -0.01 0.06 -0.04 1.99 1.83 1a5dA1 GLU 17 HG2 -0.14 0.06 -0.06 -0.04 2.34 2.15 1a5dA1 GLU 17 HG3 -0.13 -0.02 -0.05 -0.04 2.34 2.10 1a5dA1 CYS 18 H -0.31 0.78 0.46 -0.55 8.50 8.88 1a5dA1 CYS 18 HA -0.19 0.08 0.93 -0.75 4.58 4.64 1a5dA1 CYS 18 HB2 -0.24 0.00 -0.32 -0.04 2.97 2.37 1a5dA1 CYS 18 HB3 -0.16 0.04 0.02 -0.04 2.97 2.83 1a5dA1 SER 19 H 0.17 0.07 0.20 -0.55 8.46 8.35 1a5dA1 SER 19 HA 0.40 0.37 0.96 -0.75 4.49 5.46 1a5dA1 SER 19 HB2 0.10 -0.09 0.06 -0.04 3.95 3.98 1a5dA1 SER 19 HB3 0.12 0.06 0.18 -0.04 3.93 4.26 1a5dA1 THR 20 H 0.42 0.09 0.09 -0.55 8.28 8.33 1a5dA1 THR 20 HA 0.14 0.22 0.89 -0.75 4.39 4.89 1a5dA1 THR 20 HB 0.04 -0.07 0.16 -0.04 4.32 4.40 1a5dA1 THR 20 HG23 0.07 -0.00 -0.19 -0.04 1.22 1.05 1a5dA1 ASP 21 H 0.09 0.10 0.17 -0.55 8.40 8.22 1a5dA1 ASP 21 HA 0.36 0.21 0.47 -0.75 4.63 4.91 1a5dA1 ASP 21 HB2 0.09 -0.03 0.15 -0.04 2.71 2.88 1a5dA1 ASP 21 HB3 0.23 0.02 0.09 -0.04 2.70 3.00 1a5dA1 HIS 22 H 0.50 0.58 0.28 -0.55 8.41 9.23 1a5dA1 HIS 22 HA 0.15 0.13 0.63 -0.75 4.63 4.78 1a5dA1 HIS 22 HB2 0.18 -0.01 0.02 -0.04 3.26 3.41 1a5dA1 HIS 22 HB3 0.07 -0.08 -0.17 -0.04 3.20 2.97 1a5dA1 HIS 22 HD2 0.12 0.02 0.00 -0.04 6.97 7.07 1a5dA1 HIS 22 HE1 0.13 -0.15 -0.01 -0.04 7.75 7.67 1a5dA1 SER 23 H 0.08 0.22 0.12 -0.55 8.46 8.33 1a5dA1 SER 23 HA -0.97 0.07 0.66 -0.75 4.49 3.50 1a5dA1 SER 23 HB2 -0.26 -0.02 0.18 -0.04 3.95 3.82 1a5dA1 SER 23 HB3 -0.02 0.06 0.11 -0.04 3.93 4.04 1a5dA1 ASN 24 H 0.03 0.10 -0.22 -0.55 8.53 7.90 1a5dA1 ASN 24 HA -0.13 0.31 0.87 -0.75 4.76 5.06 1a5dA1 ASN 24 HB2 -0.10 0.05 -0.20 -0.04 2.88 2.59 1a5dA1 ASN 24 HB3 -0.05 -0.01 0.09 -0.04 2.79 2.77 1a5dA1 ASN 24 HD21 -0.11 0.02 -0.01 -0.04 7.03 6.89 1a5dA1 ASN 24 HD22 -0.08 -0.00 -0.00 -0.04 7.74 7.62 1a5dA1 LEU 25 H -0.18 0.71 0.15 -0.55 8.37 8.50 1a5dA1 LEU 25 HA -0.11 0.14 0.74 -0.75 4.35 4.37 1a5dA1 LEU 25 HB2 -0.45 0.07 -0.14 -0.04 1.64 1.08 1a5dA1 LEU 25 HB3 -0.84 0.01 -0.01 -0.04 1.64 0.76 1a5dA1 LEU 25 HG -0.12 -0.05 -0.43 -0.04 1.64 1.00 1a5dA1 LEU 25 HD13 -0.38 0.00 -0.36 -0.04 0.93 0.15 1a5dA1 LEU 25 HD23 -0.39 0.02 -0.16 -0.04 0.89 0.32 1a5dA1 GLN 26 H -0.24 0.03 -0.05 -0.55 8.47 7.67 1a5dA1 GLN 26 HA -0.36 0.26 0.46 -0.75 4.36 3.97 1a5dA1 GLN 26 HB2 -0.18 -0.03 0.07 -0.04 2.15 1.97 1a5dA1 GLN 26 HB3 -0.17 0.00 -0.02 -0.04 2.02 1.79 1a5dA1 GLN 26 HG2 -0.12 0.05 0.09 -0.04 2.40 2.37 1a5dA1 GLN 26 HG3 -0.16 -0.03 0.10 -0.04 2.39 2.26 1a5dA1 GLN 26 HE21 -0.06 -0.02 0.02 -0.04 6.97 6.87 1a5dA1 GLN 26 HE22 -0.07 0.01 0.03 -0.04 7.69 7.61 1a5dA1 PRO 27 HA -0.38 0.07 0.48 -0.51 4.44 4.10 1a5dA1 PRO 27 HB2 -1.48 0.04 -0.06 -0.04 2.28 0.74 1a5dA1 PRO 27 HB3 -0.55 0.00 0.07 -0.04 2.02 1.49 1a5dA1 PRO 27 HG2 -0.29 0.05 0.00 -0.04 2.03 1.75 1a5dA1 PRO 27 HG3 -0.27 0.01 -0.01 -0.04 2.03 1.71 1a5dA1 PRO 27 HD2 -0.33 0.18 -0.31 -0.04 3.68 3.17 1a5dA1 PRO 27 HD3 -0.25 -0.01 -0.08 -0.04 3.65 3.26 1a5dA1 TYR 28 H -0.64 0.47 -0.36 -0.55 8.29 7.21 1a5dA1 TYR 28 HA -0.21 0.18 0.94 -0.75 4.56 4.72 1a5dA1 TYR 28 HB2 -0.63 0.05 -0.10 -0.04 3.06 2.34 1a5dA1 TYR 28 HB3 -0.49 -0.02 0.09 -0.04 2.98 2.51 1a5dA1 TYR 28 HD2 -0.57 0.07 -0.00 -0.04 7.15 6.61 1a5dA1 TYR 28 HE2 -0.16 0.04 0.01 -0.04 6.85 6.70 1a5dA1 PHE 29 H -0.34 0.42 -0.05 -0.55 8.34 7.81 1a5dA1 PHE 29 HA -0.02 -0.05 0.23 -0.75 4.62 4.03 1a5dA1 PHE 29 HB2 0.03 -0.02 0.07 -0.04 3.15 3.19 1a5dA1 PHE 29 HB3 0.03 0.23 0.18 -0.04 3.06 3.45 1a5dA1 PHE 29 HD2 0.02 -0.00 -0.45 -0.04 7.28 6.81 1a5dA1 PHE 29 HE2 -0.19 0.05 -0.15 -0.04 7.38 7.04 1a5dA1 PHE 29 HZ -1.07 -0.05 -0.19 -0.04 7.32 5.97 1a5dA1 SER 30 H 0.15 0.09 0.14 -0.55 8.46 8.29 1a5dA1 SER 30 HA -0.01 0.23 0.92 -0.75 4.49 4.88 1a5dA1 SER 30 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 1a5dA1 SER 30 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 1a5dA1 ARG 31 H 0.29 0.22 0.06 -0.55 8.46 8.47 1a5dA1 ARG 31 HA 0.16 0.17 0.56 -0.75 4.34 4.47 1a5dA1 ARG 31 HB2 0.09 0.01 0.08 -0.04 1.90 2.03 1a5dA1 ARG 31 HB3 0.08 0.07 -0.08 -0.04 1.80 1.83 1a5dA1 ARG 31 HG2 0.10 -0.17 -0.06 -0.04 1.67 1.49 1a5dA1 ARG 31 HG3 0.10 0.11 -0.07 -0.04 1.67 1.77 1a5dA1 ARG 31 HD2 0.06 0.01 -0.03 -0.04 3.22 3.23 1a5dA1 ARG 31 HD3 0.06 -0.03 -0.06 -0.04 3.22 3.15 1a5dA1 CYS 32 H 0.16 0.82 0.27 -0.55 8.50 9.20 1a5dA1 CYS 32 HA 0.06 0.29 0.82 -0.75 4.58 5.00 1a5dA1 CYS 32 HB2 0.08 0.02 -0.24 -0.04 2.97 2.78 1a5dA1 CYS 32 HB3 0.26 -0.03 -0.07 -0.04 2.97 3.09 1a5dA1 ASN 33 H 0.18 0.61 0.10 -0.55 8.53 8.87 1a5dA1 ASN 33 HA 0.24 0.10 0.96 -0.75 4.76 5.30 1a5dA1 ASN 33 HB2 0.09 0.14 -0.36 -0.04 2.88 2.71 1a5dA1 ASN 33 HB3 0.05 -0.14 0.01 -0.04 2.79 2.68 1a5dA1 ASN 33 HD21 0.08 -0.10 -0.03 -0.04 7.03 6.94 1a5dA1 ASN 33 HD22 0.10 0.55 -0.01 -0.04 7.74 8.33 1a5dA1 SER 34 H 0.32 0.34 0.10 -0.55 8.46 8.68 1a5dA1 SER 34 HA 0.42 0.22 0.33 -0.75 4.49 4.71 1a5dA1 SER 34 HB2 -0.50 0.04 0.15 -0.04 3.95 3.59 1a5dA1 SER 34 HB3 -0.24 0.13 0.12 -0.04 3.93 3.90 1a5dA1 VAL 35 H 0.50 0.52 0.27 -0.55 8.24 8.99 1a5dA1 VAL 35 HA 0.21 0.26 0.73 -0.75 4.13 4.57 1a5dA1 VAL 35 HB -0.46 0.06 0.02 -0.04 2.12 1.70 1a5dA1 VAL 35 HG13 -0.49 -0.01 -0.27 -0.04 0.97 0.16 1a5dA1 VAL 35 HG23 -0.31 -0.01 -0.25 -0.04 0.95 0.34 1a5dA1 ARG 36 H -0.05 0.57 0.26 -0.55 8.46 8.69 1a5dA1 ARG 36 HA 0.07 0.20 0.98 -0.75 4.34 4.83 1a5dA1 ARG 36 HB2 0.03 -0.03 0.13 -0.04 1.90 2.00 1a5dA1 ARG 36 HB3 -0.10 0.03 -0.04 -0.04 1.80 1.65 1a5dA1 ARG 36 HG2 -0.46 0.02 0.03 -0.04 1.67 1.22 1a5dA1 ARG 36 HG3 -0.20 -0.05 -0.25 -0.04 1.67 1.13 1a5dA1 ARG 36 HD2 -0.21 0.01 -0.08 -0.04 3.22 2.89 1a5dA1 ARG 36 HD3 -0.22 0.01 -0.07 -0.04 3.22 2.90 1a5dA1 VAL 37 H 0.07 0.70 0.20 -0.55 8.24 8.66 1a5dA1 VAL 37 HA -0.17 0.16 0.99 -0.75 4.13 4.35 1a5dA1 VAL 37 HB 0.13 -0.11 0.09 -0.04 2.12 2.19 1a5dA1 VAL 37 HG13 0.19 -0.00 -0.38 -0.04 0.97 0.74 1a5dA1 VAL 37 HG23 -0.15 -0.01 -0.25 -0.04 0.95 0.50 1a5dA1 ASP 38 H -0.05 0.39 0.11 -0.55 8.40 8.30 1a5dA1 ASP 38 HA -0.00 0.05 0.62 -0.75 4.63 4.54 1a5dA1 ASP 38 HB2 -0.04 -0.04 -0.01 -0.04 2.71 2.58 1a5dA1 ASP 38 HB3 -0.00 0.03 0.08 -0.04 2.70 2.76 1a5dA1 SER 39 H 0.12 0.46 0.27 -0.55 8.46 8.77 1a5dA1 SER 39 HA 0.11 0.14 0.56 -0.75 4.49 4.55 1a5dA1 SER 39 HB2 0.07 -0.00 0.09 -0.04 3.95 4.07 1a5dA1 SER 39 HB3 0.06 0.11 -0.04 -0.04 3.93 4.01 1a5dA1 GLY 40 H 0.11 0.12 0.11 -0.55 8.43 8.22 1a5dA1 GLY 40 HA2 -0.01 0.05 0.35 -0.51 4.01 3.88 1a5dA1 GLY 40 HA3 0.04 0.19 0.67 -0.51 4.01 4.39 1a5dA1 CYS 41 H -0.21 0.28 0.14 -0.55 8.50 8.17 1a5dA1 CYS 41 HA 0.16 0.21 0.89 -0.75 4.58 5.09 1a5dA1 CYS 41 HB2 -0.02 0.13 0.10 -0.04 2.97 3.14 1a5dA1 CYS 41 HB3 0.33 -0.00 -0.05 -0.04 2.97 3.21 1a5dA1 TRP 42 H 0.30 0.80 0.27 -0.55 7.97 8.80 1a5dA1 TRP 42 HA 0.09 0.31 1.19 -0.75 4.62 5.45 1a5dA1 TRP 42 HB2 -0.07 -0.04 -0.09 -0.04 3.23 3.00 1a5dA1 TRP 42 HB3 0.05 -0.01 -0.17 -0.04 3.23 3.06 1a5dA1 TRP 42 HD1 -0.04 0.08 -0.50 -0.04 7.22 6.72 1a5dA1 TRP 42 HE1 -0.03 0.34 -0.16 -0.04 10.20 10.31 1a5dA1 TRP 42 HE3 0.16 -0.04 -0.46 -0.04 7.59 7.21 1a5dA1 TRP 42 HZ2 -0.00 0.08 -0.57 -0.04 7.44 6.91 1a5dA1 TRP 42 HZ3 0.20 0.13 -0.49 -0.04 7.13 6.93 1a5dA1 TRP 42 HH2 0.08 -0.14 -0.67 -0.04 7.19 6.43 1a5dA1 MET 43 H 0.31 0.53 0.25 -0.55 8.47 9.01 1a5dA1 MET 43 HA 0.14 0.24 0.93 -0.75 4.52 5.07 1a5dA1 MET 43 HB2 0.12 -0.01 -0.01 -0.04 2.15 2.21 1a5dA1 MET 43 HB3 0.14 -0.07 0.10 -0.04 2.03 2.16 1a5dA1 MET 43 HG2 -0.05 -0.03 -0.08 -0.04 2.63 2.43 1a5dA1 MET 43 HG3 -0.43 0.08 -0.11 -0.04 2.56 2.06 1a5dA1 MET 43 HE3 -0.09 -0.02 -0.31 -0.04 2.10 1.64 1a5dA1 LEU 44 H 0.03 0.74 0.28 -0.55 8.37 8.88 1a5dA1 LEU 44 HA 0.21 0.14 0.88 -0.75 4.35 4.83 1a5dA1 LEU 44 HB2 0.09 0.00 0.06 -0.04 1.64 1.76 1a5dA1 LEU 44 HB3 0.12 0.01 -0.01 -0.04 1.64 1.72 1a5dA1 LEU 44 HG -0.11 0.03 -0.17 -0.04 1.64 1.36 1a5dA1 LEU 44 HD13 -0.53 -0.00 -0.16 -0.04 0.93 0.20 1a5dA1 LEU 44 HD23 0.23 0.00 -0.18 -0.04 0.89 0.90 1a5dA1 TYR 45 H 0.30 0.55 0.31 -0.55 8.29 8.90 1a5dA1 TYR 45 HA 0.04 0.40 1.01 -0.75 4.56 5.26 1a5dA1 TYR 45 HB2 0.11 -0.11 -0.00 -0.04 3.06 3.02 1a5dA1 TYR 45 HB3 0.08 0.16 -0.06 -0.04 2.98 3.12 1a5dA1 TYR 45 HD2 0.20 0.05 -0.43 -0.04 7.15 6.94 1a5dA1 TYR 45 HE2 0.19 -0.00 -0.15 -0.04 6.85 6.85 1a5dA1 GLU 46 H 0.10 0.72 0.22 -0.55 8.60 9.10 1a5dA1 GLU 46 HA 0.21 0.14 0.18 -0.75 4.29 4.08 1a5dA1 GLU 46 HB2 0.14 0.04 0.17 -0.04 2.09 2.40 1a5dA1 GLU 46 HB3 0.07 -0.18 0.27 -0.04 1.99 2.11 1a5dA1 GLU 46 HG2 0.11 0.01 -0.08 -0.04 2.34 2.33 1a5dA1 GLU 46 HG3 0.16 -0.01 0.03 -0.04 2.34 2.48 1a5dA1 GLN 47 H 0.11 0.59 0.03 -0.55 8.47 8.66 1a5dA1 GLN 47 HA 0.02 0.17 0.84 -0.75 4.36 4.63 1a5dA1 GLN 47 HB2 0.04 -0.01 -0.34 -0.04 2.15 1.80 1a5dA1 GLN 47 HB3 0.00 0.06 0.02 -0.04 2.02 2.06 1a5dA1 GLN 47 HG2 0.03 0.08 -0.11 -0.04 2.40 2.35 1a5dA1 GLN 47 HG3 0.05 -0.17 -0.32 -0.04 2.39 1.90 1a5dA1 GLN 47 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1a5dA1 GLN 47 HE22 0.01 0.06 -0.03 -0.04 7.69 7.69 1a5dA1 PRO 48 HA -0.16 0.18 0.43 -0.51 4.44 4.38 1a5dA1 PRO 48 HB2 -0.09 0.00 -0.03 -0.04 2.28 2.12 1a5dA1 PRO 48 HB3 -0.12 0.05 0.22 -0.04 2.02 2.13 1a5dA1 PRO 48 HG2 -0.06 0.03 0.09 -0.04 2.03 2.04 1a5dA1 PRO 48 HG3 -0.08 0.02 0.12 -0.04 2.03 2.05 1a5dA1 PRO 48 HD2 -0.04 0.09 0.14 -0.04 3.68 3.83 1a5dA1 PRO 48 HD3 -0.03 0.12 0.21 -0.04 3.65 3.91 1a5dA1 ASN 49 H -0.39 0.88 0.42 -0.55 8.53 8.90 1a5dA1 ASN 49 HA -0.74 -0.05 0.39 -0.75 4.76 3.60 1a5dA1 ASN 49 HB2 -0.10 0.08 -0.19 -0.04 2.88 2.62 1a5dA1 ASN 49 HB3 -0.04 0.01 0.19 -0.04 2.79 2.91 1a5dA1 ASN 49 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.96 1a5dA1 ASN 49 HD22 0.01 0.03 0.06 -0.04 7.74 7.80 1a5dA1 PHE 50 H -0.62 0.08 -0.25 -0.55 8.34 7.00 1a5dA1 PHE 50 HA -0.80 0.01 0.16 -0.75 4.62 3.24 1a5dA1 PHE 50 HB2 -0.31 0.15 0.14 -0.04 3.15 3.08 1a5dA1 PHE 50 HB3 -1.08 -0.01 0.01 -0.04 3.06 1.94 1a5dA1 PHE 50 HD2 -0.17 0.12 -0.26 -0.04 7.28 6.93 1a5dA1 PHE 50 HE2 0.04 0.08 -0.12 -0.04 7.38 7.34 1a5dA1 PHE 50 HZ 0.03 -0.08 -0.19 -0.04 7.32 7.05 1a5dA1 THR 51 H -0.03 0.26 -0.26 -0.55 8.28 7.71 1a5dA1 THR 51 HA 0.11 0.24 0.75 -0.75 4.39 4.74 1a5dA1 THR 51 HB 0.05 -0.15 0.08 -0.04 4.32 4.26 1a5dA1 THR 51 HG23 0.03 0.04 -0.22 -0.04 1.22 1.03 1a5dA1 GLY 52 H 0.08 0.16 0.13 -0.55 8.43 8.25 1a5dA1 GLY 52 HA2 0.04 0.03 0.33 -0.51 4.01 3.90 1a5dA1 GLY 52 HA3 0.06 0.00 0.67 -0.51 4.01 4.23 1a5dA1 CYS 53 H -0.03 0.04 0.19 -0.55 8.50 8.16 1a5dA1 CYS 53 HA -0.20 0.12 0.60 -0.75 4.58 4.34 1a5dA1 CYS 53 HB2 -0.13 -0.07 0.15 -0.04 2.97 2.88 1a5dA1 CYS 53 HB3 -0.64 0.14 0.04 -0.04 2.97 2.46 1a5dA1 GLN 54 H -0.41 0.20 0.31 -0.55 8.47 8.02 1a5dA1 GLN 54 HA -0.49 0.37 0.99 -0.75 4.36 4.47 1a5dA1 GLN 54 HB2 -0.22 0.24 0.08 -0.04 2.15 2.22 1a5dA1 GLN 54 HB3 -0.34 -0.08 -0.01 -0.04 2.02 1.56 1a5dA1 GLN 54 HG2 0.07 0.03 -0.26 -0.04 2.40 2.20 1a5dA1 GLN 54 HG3 0.06 0.04 -0.04 -0.04 2.39 2.41 1a5dA1 GLN 54 HE21 0.35 0.07 0.02 -0.04 6.97 7.37 1a5dA1 GLN 54 HE22 0.34 0.05 0.03 -0.04 7.69 8.07 1a5dA1 TYR 55 H -0.19 0.56 0.26 -0.55 8.29 8.38 1a5dA1 TYR 55 HA 0.11 0.15 0.78 -0.75 4.56 4.85 1a5dA1 TYR 55 HB2 -0.04 -0.13 0.01 -0.04 3.06 2.85 1a5dA1 TYR 55 HB3 0.27 0.20 -0.04 -0.04 2.98 3.38 1a5dA1 TYR 55 HD2 0.20 0.07 -0.18 -0.04 7.15 7.20 1a5dA1 TYR 55 HE2 0.26 0.12 -0.05 -0.04 6.85 7.15 1a5dA1 PHE 56 H 0.33 0.20 0.08 -0.55 8.34 8.39 1a5dA1 PHE 56 HA 0.03 0.20 0.85 -0.75 4.62 4.95 1a5dA1 PHE 56 HB2 0.00 -0.05 -0.06 -0.04 3.15 3.01 1a5dA1 PHE 56 HB3 0.12 0.01 0.06 -0.04 3.06 3.21 1a5dA1 PHE 56 HD2 0.09 0.08 -0.11 -0.04 7.28 7.29 1a5dA1 PHE 56 HE2 0.03 -0.03 -0.15 -0.04 7.38 7.19 1a5dA1 PHE 56 HZ 0.03 -0.12 -0.13 -0.04 7.32 7.05 1a5dA1 LEU 57 H -0.01 0.91 0.37 -0.55 8.37 9.10 1a5dA1 LEU 57 HA -0.35 0.18 0.93 -0.75 4.35 4.35 1a5dA1 LEU 57 HB2 -0.14 -0.05 0.02 -0.04 1.64 1.42 1a5dA1 LEU 57 HB3 -0.37 0.05 -0.08 -0.04 1.64 1.20 1a5dA1 LEU 57 HG -0.60 -0.06 -0.19 -0.04 1.64 0.75 1a5dA1 LEU 57 HD13 -1.25 -0.00 -0.13 -0.04 0.93 -0.49 1a5dA1 LEU 57 HD23 -0.33 0.12 -0.55 -0.04 0.89 0.09 1a5dA1 ARG 58 H -0.09 0.23 0.09 -0.55 8.46 8.14 1a5dA1 ARG 58 HA -0.00 0.16 0.86 -0.75 4.34 4.61 1a5dA1 ARG 58 HB2 -0.05 0.05 0.00 -0.04 1.90 1.86 1a5dA1 ARG 58 HB3 0.17 -0.01 0.08 -0.04 1.80 2.00 1a5dA1 ARG 58 HG2 0.05 0.00 -0.04 -0.04 1.67 1.64 1a5dA1 ARG 58 HG3 -0.73 0.01 -0.23 -0.04 1.67 0.69 1a5dA1 ARG 58 HD2 0.19 0.07 -0.12 -0.04 3.22 3.33 1a5dA1 ARG 58 HD3 0.26 -0.06 -0.35 -0.04 3.22 3.03 1a5dA1 ARG 59 H 0.19 0.05 0.13 -0.55 8.46 8.28 1a5dA1 ARG 59 HA 0.15 0.01 0.38 -0.75 4.34 4.12 1a5dA1 ARG 59 HB2 0.12 0.25 -0.05 -0.04 1.90 2.18 1a5dA1 ARG 59 HB3 0.16 -0.09 -0.04 -0.04 1.80 1.79 1a5dA1 ARG 59 HG2 0.22 -0.05 0.15 -0.04 1.67 1.94 1a5dA1 ARG 59 HG3 0.36 -0.04 0.10 -0.04 1.67 2.05 1a5dA1 ARG 59 HD2 0.10 0.21 0.03 -0.04 3.22 3.52 1a5dA1 ARG 59 HD3 0.12 -0.03 0.08 -0.04 3.22 3.35 1a5dA1 GLY 60 H 0.10 0.37 0.42 -0.55 8.43 8.77 1a5dA1 GLY 60 HA2 -0.04 -0.01 0.28 -0.51 4.01 3.73 1a5dA1 GLY 60 HA3 -0.23 0.13 0.65 -0.51 4.01 4.05 1a5dA1 ASP 61 H -0.16 0.17 0.20 -0.55 8.40 8.06 1a5dA1 ASP 61 HA 0.10 0.17 0.98 -0.75 4.63 5.12 1a5dA1 ASP 61 HB2 -0.02 -0.02 0.17 -0.04 2.71 2.80 1a5dA1 ASP 61 HB3 0.22 -0.00 0.01 -0.04 2.70 2.88 1a5dA1 TYR 62 H 0.62 0.80 0.27 -0.55 8.29 9.44 1a5dA1 TYR 62 HA 0.15 0.21 0.95 -0.75 4.56 5.11 1a5dA1 TYR 62 HB2 0.44 -0.11 0.15 -0.04 3.06 3.51 1a5dA1 TYR 62 HB3 0.53 0.01 -0.04 -0.04 2.98 3.44 1a5dA1 TYR 62 HD2 0.17 -0.00 -0.34 -0.04 7.15 6.94 1a5dA1 TYR 62 HE2 0.01 0.16 -0.10 -0.04 6.85 6.87 1a5dA1 PRO 63 HA -0.66 -0.05 0.53 -0.51 4.44 3.74 1a5dA1 PRO 63 HB2 -0.13 0.02 0.05 -0.04 2.28 2.18 1a5dA1 PRO 63 HB3 -0.20 0.01 0.11 -0.04 2.02 1.90 1a5dA1 PRO 63 HG2 -0.02 0.08 0.06 -0.04 2.03 2.10 1a5dA1 PRO 63 HG3 0.06 0.03 0.01 -0.04 2.03 2.09 1a5dA1 PRO 63 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 1a5dA1 PRO 63 HD3 0.11 0.34 -0.28 -0.04 3.65 3.78 1a5dA1 ASP 64 H -0.11 0.19 -0.06 -0.55 8.40 7.87 1a5dA1 ASP 64 HA -0.23 0.39 0.95 -0.75 4.63 4.98 1a5dA1 ASP 64 HB2 -0.27 -0.03 0.05 -0.04 2.71 2.42 1a5dA1 ASP 64 HB3 -0.45 -0.09 0.08 -0.04 2.70 2.20 1a5dA1 TYR 65 H -0.41 0.24 0.15 -0.55 8.29 7.72 1a5dA1 TYR 65 HA -3.43 0.11 0.26 -0.75 4.56 0.74 1a5dA1 TYR 65 HB2 -0.80 0.09 0.08 -0.04 3.06 2.39 1a5dA1 TYR 65 HB3 -0.45 0.11 0.13 -0.04 2.98 2.74 1a5dA1 TYR 65 HD2 -0.30 -0.02 -0.19 -0.04 7.15 6.60 1a5dA1 TYR 65 HE2 -0.11 0.10 -0.20 -0.04 6.85 6.59 1a5dA1 GLN 66 H -0.93 0.05 -0.35 -0.55 8.47 6.70 1a5dA1 GLN 66 HA -0.37 0.15 0.36 -0.75 4.36 3.75 1a5dA1 GLN 66 HB2 -0.41 -0.03 -0.02 -0.04 2.15 1.66 1a5dA1 GLN 66 HB3 -0.29 0.06 0.04 -0.04 2.02 1.79 1a5dA1 GLN 66 HG2 -0.40 0.05 -0.01 -0.04 2.40 2.00 1a5dA1 GLN 66 HG3 -0.88 0.07 -0.06 -0.04 2.39 1.49 1a5dA1 GLN 66 HE21 -0.49 -0.00 -0.00 -0.04 6.97 6.43 1a5dA1 GLN 66 HE22 -0.50 0.06 -0.04 -0.04 7.69 7.17 1a5dA1 GLN 67 H -0.37 0.42 -0.37 -0.55 8.47 7.60 1a5dA1 GLN 67 HA -0.03 0.09 0.50 -0.75 4.36 4.15 1a5dA1 GLN 67 HB2 0.07 0.18 0.14 -0.04 2.15 2.49 1a5dA1 GLN 67 HB3 0.17 0.06 0.10 -0.04 2.02 2.31 1a5dA1 GLN 67 HG2 -0.12 -0.08 0.03 -0.04 2.40 2.18 1a5dA1 GLN 67 HG3 -0.06 -0.09 0.12 -0.04 2.39 2.32 1a5dA1 GLN 67 HE21 -0.07 0.02 0.04 -0.04 6.97 6.91 1a5dA1 GLN 67 HE22 -0.08 -0.05 0.04 -0.04 7.69 7.55 1a5dA1 TRP 68 H -0.36 0.36 -0.35 -0.55 7.97 7.07 1a5dA1 TRP 68 HA 0.11 0.24 0.84 -0.75 4.62 5.05 1a5dA1 TRP 68 HB2 -0.11 0.04 0.04 -0.04 3.23 3.16 1a5dA1 TRP 68 HB3 -0.29 -0.03 -0.10 -0.04 3.23 2.76 1a5dA1 TRP 68 HD1 -0.53 -0.01 -0.21 -0.04 7.22 6.44 1a5dA1 TRP 68 HE1 -0.51 -0.00 -0.09 -0.04 10.20 9.55 1a5dA1 TRP 68 HE3 -0.06 -0.02 -0.17 -0.04 7.59 7.29 1a5dA1 TRP 68 HZ2 0.01 0.12 -0.17 -0.04 7.44 7.36 1a5dA1 TRP 68 HZ3 0.06 -0.00 -0.35 -0.04 7.13 6.80 1a5dA1 TRP 68 HH2 0.06 -0.08 -0.66 -0.04 7.19 6.47 1a5dA1 MET 69 H -0.05 0.32 -0.43 -0.55 8.47 7.77 1a5dA1 MET 69 HA 0.01 0.06 0.32 -0.75 4.52 4.16 1a5dA1 MET 69 HB2 0.33 0.16 0.08 -0.04 2.15 2.68 1a5dA1 MET 69 HB3 0.23 -0.07 0.20 -0.04 2.03 2.35 1a5dA1 MET 69 HG2 0.09 0.03 -0.01 -0.04 2.63 2.70 1a5dA1 MET 69 HG3 0.19 0.03 -0.25 -0.04 2.56 2.49 1a5dA1 MET 69 HE3 0.27 -0.01 -0.05 -0.04 2.10 2.27 1a5dA1 GLY 70 H -0.46 0.35 -0.20 -0.55 8.43 7.57 1a5dA1 GLY 70 HA2 -0.49 0.06 0.41 -0.51 4.01 3.48 1a5dA1 GLY 70 HA3 -0.35 0.06 0.24 -0.51 4.01 3.46 1a5dA1 PHE 71 H 0.62 0.13 0.17 -0.55 8.34 8.71 1a5dA1 PHE 71 HA 0.13 0.15 0.64 -0.75 4.62 4.78 1a5dA1 PHE 71 HB2 0.23 -0.04 0.11 -0.04 3.15 3.40 1a5dA1 PHE 71 HB3 0.11 -0.02 0.08 -0.04 3.06 3.19 1a5dA1 PHE 71 HD2 0.21 0.03 -0.02 -0.04 7.28 7.46 1a5dA1 PHE 71 HE2 0.13 0.05 -0.04 -0.04 7.38 7.48 1a5dA1 PHE 71 HZ 0.10 -0.08 -0.04 -0.04 7.32 7.26 1a5dA1 SER 72 H -0.09 0.21 -0.05 -0.55 8.46 7.99 1a5dA1 SER 72 HA -0.59 0.11 0.26 -0.75 4.49 3.51 1a5dA1 SER 72 HB2 -0.11 -0.05 0.20 -0.04 3.95 3.96 1a5dA1 SER 72 HB3 0.01 0.25 -0.08 -0.04 3.93 4.07 1a5dA1 ASP 73 H -0.27 0.17 0.10 -0.55 8.40 7.85 1a5dA1 ASP 73 HA -0.16 0.35 0.99 -0.75 4.63 5.06 1a5dA1 ASP 73 HB2 0.06 0.07 0.00 -0.04 2.71 2.81 1a5dA1 ASP 73 HB3 -0.11 -0.05 0.03 -0.04 2.70 2.52 1a5dA1 SER 74 H 0.02 0.00 -0.45 -0.55 8.46 7.49 1a5dA1 SER 74 HA 0.11 0.14 0.74 -0.75 4.49 4.73 1a5dA1 SER 74 HB2 0.12 -0.11 0.09 -0.04 3.95 4.01 1a5dA1 SER 74 HB3 0.11 0.23 0.01 -0.04 3.93 4.25 1a5dA1 VAL 75 H 0.18 0.29 -0.03 -0.55 8.24 8.13 1a5dA1 VAL 75 HA 0.21 0.16 0.46 -0.75 4.13 4.21 1a5dA1 VAL 75 HB 0.23 -0.02 -0.05 -0.04 2.12 2.23 1a5dA1 VAL 75 HG13 0.08 -0.02 -0.19 -0.04 0.97 0.80 1a5dA1 VAL 75 HG23 0.17 -0.00 -0.32 -0.04 0.95 0.75 1a5dA1 ARG 76 H 0.10 0.74 0.14 -0.55 8.46 8.89 1a5dA1 ARG 76 HA -0.13 0.16 0.90 -0.75 4.34 4.52 1a5dA1 ARG 76 HB2 -0.00 0.08 -0.39 -0.04 1.90 1.54 1a5dA1 ARG 76 HB3 -0.08 -0.15 -0.01 -0.04 1.80 1.51 1a5dA1 ARG 76 HG2 -0.09 -0.02 -0.05 -0.04 1.67 1.47 1a5dA1 ARG 76 HG3 0.01 -0.06 -0.43 -0.04 1.67 1.16 1a5dA1 ARG 76 HD2 0.00 0.13 0.12 -0.04 3.22 3.43 1a5dA1 ARG 76 HD3 -0.04 -0.09 0.04 -0.04 3.22 3.09 1a5dA1 SER 77 H 0.10 0.43 0.19 -0.55 8.46 8.64 1a5dA1 SER 77 HA -0.01 0.08 0.31 -0.75 4.49 4.11 1a5dA1 SER 77 HB2 -0.46 0.10 0.27 -0.04 3.95 3.82 1a5dA1 SER 77 HB3 -0.26 0.08 -0.02 -0.04 3.93 3.69 1a5dA1 CYS 78 H 0.36 0.56 0.31 -0.55 8.50 9.19 1a5dA1 CYS 78 HA 0.60 0.29 0.73 -0.75 4.58 5.45 1a5dA1 CYS 78 HB2 0.64 0.03 -0.11 -0.04 2.97 3.48 1a5dA1 CYS 78 HB3 0.37 0.05 -0.20 -0.04 2.97 3.15 1a5dA1 ARG 79 H 0.52 0.53 0.25 -0.55 8.46 9.20 1a5dA1 ARG 79 HA 0.22 0.08 0.91 -0.75 4.34 4.79 1a5dA1 ARG 79 HB2 0.31 -0.01 0.08 -0.04 1.90 2.24 1a5dA1 ARG 79 HB3 0.05 0.09 -0.20 -0.04 1.80 1.70 1a5dA1 ARG 79 HG2 -0.18 0.00 -0.07 -0.04 1.67 1.38 1a5dA1 ARG 79 HG3 0.11 -0.01 -0.20 -0.04 1.67 1.53 1a5dA1 ARG 79 HD2 0.05 0.01 -0.09 -0.04 3.22 3.15 1a5dA1 ARG 79 HD3 -0.09 0.03 -0.07 -0.04 3.22 3.05 1a5dA1 LEU 80 H -0.12 0.12 0.02 -0.55 8.37 7.84 1a5dA1 LEU 80 HA -1.17 0.15 0.58 -0.75 4.35 3.16 1a5dA1 LEU 80 HB2 -1.04 0.01 -0.14 -0.04 1.64 0.43 1a5dA1 LEU 80 HB3 -0.36 -0.08 0.11 -0.04 1.64 1.26 1a5dA1 LEU 80 HG -0.47 0.05 -0.30 -0.04 1.64 0.89 1a5dA1 LEU 80 HD13 -1.13 0.02 -0.08 -0.04 0.93 -0.30 1a5dA1 LEU 80 HD23 -0.24 0.03 -0.03 -0.04 0.89 0.62 1a5dA1 ILE 81 H -0.34 0.75 0.30 -0.55 8.25 8.41 1a5dA1 ILE 81 HA -0.34 0.09 0.59 -0.75 4.18 3.77 1a5dA1 ILE 81 HB -0.15 -0.03 -0.00 -0.04 1.89 1.67 1a5dA1 ILE 81 HG12 -0.06 -0.01 -0.13 -0.04 1.49 1.25 1a5dA1 ILE 81 HG13 -0.05 0.01 -0.21 -0.04 1.21 0.91 1a5dA1 ILE 81 HG23 -0.47 0.03 -0.10 -0.04 0.93 0.36 1a5dA1 ILE 81 HD13 0.07 -0.03 -0.32 -0.04 0.88 0.56 1a5dA1 PRO 82 HA -0.17 0.02 0.45 -0.51 4.44 4.23 1a5dA1 PRO 82 HB2 -0.24 0.01 -0.06 -0.04 2.28 1.95 1a5dA1 PRO 82 HB3 -0.10 0.01 0.09 -0.04 2.02 1.98 1a5dA1 PRO 82 HG2 -0.17 0.01 0.08 -0.04 2.03 1.91 1a5dA1 PRO 82 HG3 -0.19 0.07 0.08 -0.04 2.03 1.95 1a5dA1 PRO 82 HD2 -1.37 0.05 0.17 -0.04 3.68 2.50 1a5dA1 PRO 82 HD3 -0.43 0.20 0.32 -0.04 3.65 3.70 1a5dA1 HIS 83 H 0.02 0.08 0.16 -0.55 8.41 8.12 1a5dA1 HIS 83 HA -0.07 0.13 0.51 -0.75 4.63 4.45 1a5dA1 HIS 83 HB2 -0.05 0.02 0.11 -0.04 3.26 3.30 1a5dA1 HIS 83 HB3 -0.05 -0.06 0.13 -0.04 3.20 3.19 1a5dA1 HIS 83 HD2 -0.02 0.02 0.03 -0.04 6.97 6.97 1a5dA1 HIS 83 HE1 -0.02 -0.04 -0.12 -0.04 7.75 7.52 1a5dA1 SER 84 H -0.41 0.29 0.22 -0.55 8.46 8.01 1a5dA1 SER 84 HA -0.04 0.10 0.91 -0.75 4.49 4.70 1a5dA1 SER 84 HB2 -0.41 0.11 0.17 -0.04 3.95 3.78 1a5dA1 SER 84 HB3 0.02 -0.01 0.08 -0.04 3.93 3.99 1a5dA1 SER 85 H -0.04 0.13 0.15 -0.55 8.46 8.15 1a5dA1 SER 85 HA 0.02 0.17 0.70 -0.75 4.49 4.62 1a5dA1 SER 85 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.91 1a5dA1 SER 85 HB3 0.03 0.01 0.10 -0.04 3.93 4.03 1a5dA1 SER 87 H -0.22 0.14 -0.02 -0.55 8.46 7.82 1a5dA1 SER 87 HA -0.05 0.17 0.54 -0.75 4.49 4.40 1a5dA1 SER 87 HB2 -0.00 0.02 0.05 -0.04 3.95 3.98 1a5dA1 SER 87 HB3 -0.02 0.05 -0.17 -0.04 3.93 3.75 1a5dA1 HIS 88 H 0.06 0.28 0.12 -0.55 8.41 8.33 1a5dA1 HIS 88 HA 0.04 0.38 0.63 -0.75 4.63 4.93 1a5dA1 HIS 88 HB2 -0.36 0.03 -0.01 -0.04 3.26 2.89 1a5dA1 HIS 88 HB3 -0.94 -0.00 -0.13 -0.04 3.20 2.09 1a5dA1 HIS 88 HD2 -1.03 0.02 -0.04 -0.04 6.97 5.87 1a5dA1 HIS 88 HE1 -0.30 0.08 -0.02 -0.04 7.75 7.46 1a5dA1 ARG 89 H 0.49 0.56 0.28 -0.55 8.46 9.24 1a5dA1 ARG 89 HA 0.31 0.42 0.90 -0.75 4.34 5.21 1a5dA1 ARG 89 HB2 0.12 0.05 -0.13 -0.04 1.90 1.91 1a5dA1 ARG 89 HB3 0.10 -0.11 0.02 -0.04 1.80 1.77 1a5dA1 ARG 89 HG2 0.02 -0.03 -0.29 -0.04 1.67 1.33 1a5dA1 ARG 89 HG3 0.06 0.04 -0.02 -0.04 1.67 1.71 1a5dA1 ARG 89 HD2 0.03 -0.03 -0.10 -0.04 3.22 3.08 1a5dA1 ARG 89 HD3 0.03 -0.00 -0.09 -0.04 3.22 3.12 1a5dA1 ILE 90 H -0.08 0.53 0.36 -0.55 8.25 8.51 1a5dA1 ILE 90 HA -0.21 0.21 1.06 -0.75 4.18 4.49 1a5dA1 ILE 90 HB -1.36 0.01 -0.27 -0.04 1.89 0.23 1a5dA1 ILE 90 HG12 -0.15 0.08 -0.16 -0.04 1.49 1.21 1a5dA1 ILE 90 HG13 -0.37 0.01 -0.13 -0.04 1.21 0.68 1a5dA1 ILE 90 HG23 -0.68 -0.00 -0.19 -0.04 0.93 0.02 1a5dA1 ILE 90 HD13 -0.86 -0.01 -0.19 -0.04 0.88 -0.21 1a5dA1 ARG 91 H -0.06 0.55 0.31 -0.55 8.46 8.72 1a5dA1 ARG 91 HA -0.21 0.28 1.08 -0.75 4.34 4.74 1a5dA1 ARG 91 HB2 0.10 0.00 0.20 -0.04 1.90 2.17 1a5dA1 ARG 91 HB3 -0.40 0.03 0.01 -0.04 1.80 1.40 1a5dA1 ARG 91 HG2 -0.13 0.06 0.04 -0.04 1.67 1.60 1a5dA1 ARG 91 HG3 -0.03 -0.06 -0.15 -0.04 1.67 1.39 1a5dA1 ARG 91 HD2 0.16 -0.01 -0.04 -0.04 3.22 3.29 1a5dA1 ARG 91 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 1a5dA1 ILE 92 H -0.33 0.66 0.29 -0.55 8.25 8.32 1a5dA1 ILE 92 HA -0.24 0.21 0.99 -0.75 4.18 4.39 1a5dA1 ILE 92 HB -0.30 -0.10 0.10 -0.04 1.89 1.55 1a5dA1 ILE 92 HG12 0.07 0.04 -0.16 -0.04 1.49 1.40 1a5dA1 ILE 92 HG13 -0.19 -0.08 -0.40 -0.04 1.21 0.51 1a5dA1 ILE 92 HG23 -0.23 0.03 -0.18 -0.04 0.93 0.51 1a5dA1 ILE 92 HD13 -0.37 -0.01 -0.17 -0.04 0.88 0.29 1a5dA1 TYR 93 H 0.04 0.54 0.23 -0.55 8.29 8.55 1a5dA1 TYR 93 HA 0.00 0.31 0.96 -0.75 4.56 5.08 1a5dA1 TYR 93 HB2 0.09 -0.08 0.03 -0.04 3.06 3.06 1a5dA1 TYR 93 HB3 0.06 0.19 -0.06 -0.04 2.98 3.13 1a5dA1 TYR 93 HD2 -0.06 0.21 -0.26 -0.04 7.15 6.99 1a5dA1 TYR 93 HE2 -0.24 -0.02 -0.13 -0.04 6.85 6.42 1a5dA1 GLU 94 H 0.04 0.54 0.23 -0.55 8.60 8.87 1a5dA1 GLU 94 HA 0.23 0.41 0.68 -0.75 4.29 4.85 1a5dA1 GLU 94 HB2 -0.53 -0.01 0.11 -0.04 2.09 1.62 1a5dA1 GLU 94 HB3 -0.12 -0.12 0.27 -0.04 1.99 1.98 1a5dA1 GLU 94 HG2 0.06 -0.00 -0.25 -0.04 2.34 2.10 1a5dA1 GLU 94 HG3 0.08 0.00 0.09 -0.04 2.34 2.46 1a5dA1 ARG 95 H 0.14 0.49 0.06 -0.55 8.46 8.59 1a5dA1 ARG 95 HA 0.19 0.11 0.67 -0.75 4.34 4.56 1a5dA1 ARG 95 HB2 0.06 0.03 -0.32 -0.04 1.90 1.64 1a5dA1 ARG 95 HB3 0.06 0.13 -0.08 -0.04 1.80 1.86 1a5dA1 ARG 95 HG2 0.02 0.00 -0.02 -0.04 1.67 1.63 1a5dA1 ARG 95 HG3 0.05 0.03 -0.04 -0.04 1.67 1.67 1a5dA1 ARG 95 HD2 0.02 0.02 -0.05 -0.04 3.22 3.16 1a5dA1 ARG 95 HD3 0.02 -0.06 -0.12 -0.04 3.22 3.02 1a5dA1 GLU 96 H 0.06 0.06 0.09 -0.55 8.60 8.27 1a5dA1 GLU 96 HA 0.16 0.25 0.37 -0.75 4.29 4.32 1a5dA1 GLU 96 HB2 -0.02 -0.06 0.02 -0.04 2.09 2.00 1a5dA1 GLU 96 HB3 0.01 0.18 0.27 -0.04 1.99 2.41 1a5dA1 GLU 96 HG2 0.12 0.07 0.08 -0.04 2.34 2.57 1a5dA1 GLU 96 HG3 -0.05 -0.05 0.11 -0.04 2.34 2.31 1a5dA1 ASP 97 H -0.06 0.49 0.31 -0.55 8.40 8.60 1a5dA1 ASP 97 HA -0.36 -0.01 0.37 -0.75 4.63 3.87 1a5dA1 ASP 97 HB2 -0.09 0.11 -0.01 -0.04 2.71 2.67 1a5dA1 ASP 97 HB3 -0.16 0.01 0.17 -0.04 2.70 2.67 1a5dA1 TYR 98 H 0.06 0.13 -0.47 -0.55 8.29 7.46 1a5dA1 TYR 98 HA -0.73 0.01 0.16 -0.75 4.56 3.25 1a5dA1 TYR 98 HB2 -0.35 0.22 -0.03 -0.04 3.06 2.86 1a5dA1 TYR 98 HB3 -0.93 -0.02 0.06 -0.04 2.98 2.05 1a5dA1 TYR 98 HD2 -0.40 0.03 -0.11 -0.04 7.15 6.62 1a5dA1 TYR 98 HE2 -0.10 0.08 -0.13 -0.04 6.85 6.66 1a5dA1 ARG 99 H 0.03 0.34 -0.57 -0.55 8.46 7.71 1a5dA1 ARG 99 HA 0.05 0.09 0.35 -0.75 4.34 4.08 1a5dA1 ARG 99 HB2 0.03 -0.01 -0.03 -0.04 1.90 1.84 1a5dA1 ARG 99 HB3 0.02 -0.09 0.07 -0.04 1.80 1.76 1a5dA1 ARG 99 HG2 -0.02 0.14 -0.07 -0.04 1.67 1.67 1a5dA1 ARG 99 HG3 -0.01 -0.05 -0.02 -0.04 1.67 1.54 1a5dA1 ARG 99 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1a5dA1 ARG 99 HD3 -0.02 0.05 -0.03 -0.04 3.22 3.17 1a5dA1 GLY 100 H 0.03 0.08 0.14 -0.55 8.43 8.13 1a5dA1 GLY 100 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.80 1a5dA1 GLY 100 HA3 -0.01 -0.01 0.54 -0.51 4.01 4.02 1a5dA1 GLN 101 H -0.23 0.03 0.19 -0.55 8.47 7.92 1a5dA1 GLN 101 HA -0.17 0.12 0.63 -0.75 4.36 4.19 1a5dA1 GLN 101 HB2 -1.09 -0.03 0.08 -0.04 2.15 1.07 1a5dA1 GLN 101 HB3 -0.60 0.04 0.07 -0.04 2.02 1.50 1a5dA1 GLN 101 HG2 -0.09 0.05 0.05 -0.04 2.40 2.37 1a5dA1 GLN 101 HG3 -0.16 -0.09 0.07 -0.04 2.39 2.17 1a5dA1 GLN 101 HE21 0.04 0.05 0.03 -0.04 6.97 7.05 1a5dA1 GLN 101 HE22 -0.08 -0.05 0.04 -0.04 7.69 7.56 1a5dA1 MET 102 H -0.15 0.21 0.21 -0.55 8.47 8.19 1a5dA1 MET 102 HA -0.14 0.34 0.84 -0.75 4.52 4.81 1a5dA1 MET 102 HB2 -0.43 0.11 -0.20 -0.04 2.15 1.59 1a5dA1 MET 102 HB3 -0.17 -0.06 -0.07 -0.04 2.03 1.68 1a5dA1 MET 102 HG2 -0.37 0.12 -0.04 -0.04 2.63 2.29 1a5dA1 MET 102 HG3 -1.04 -0.06 -0.13 -0.04 2.56 1.28 1a5dA1 MET 102 HE3 -0.08 -0.04 -0.31 -0.04 2.10 1.63 1a5dA1 VAL 103 H -0.19 0.49 0.35 -0.55 8.24 8.35 1a5dA1 VAL 103 HA -0.07 0.16 0.75 -0.75 4.13 4.21 1a5dA1 VAL 103 HB -0.43 0.03 0.10 -0.04 2.12 1.79 1a5dA1 VAL 103 HG13 -0.13 -0.00 -0.06 -0.04 0.97 0.73 1a5dA1 VAL 103 HG23 -1.08 0.01 -0.09 -0.04 0.95 -0.25 1a5dA1 GLU 104 H -0.11 0.25 0.21 -0.55 8.60 8.41 1a5dA1 GLU 104 HA -0.15 0.34 1.11 -0.75 4.29 4.84 1a5dA1 GLU 104 HB2 -0.08 -0.00 -0.05 -0.04 2.09 1.93 1a5dA1 GLU 104 HB3 -0.03 -0.03 0.08 -0.04 1.99 1.96 1a5dA1 GLU 104 HG2 0.00 -0.03 -0.20 -0.04 2.34 2.06 1a5dA1 GLU 104 HG3 -0.04 0.12 0.03 -0.04 2.34 2.40 1a5dA1 ILE 105 H -0.09 0.60 0.35 -0.55 8.25 8.55 1a5dA1 ILE 105 HA 0.06 0.12 0.94 -0.75 4.18 4.55 1a5dA1 ILE 105 HB 0.08 0.05 -0.06 -0.04 1.89 1.92 1a5dA1 ILE 105 HG12 0.05 -0.02 -0.26 -0.04 1.49 1.22 1a5dA1 ILE 105 HG13 0.22 -0.32 -0.01 -0.04 1.21 1.07 1a5dA1 ILE 105 HG23 -0.20 -0.01 -0.22 -0.04 0.93 0.46 1a5dA1 ILE 105 HD13 0.12 0.02 -0.15 -0.04 0.88 0.83 1a5dA1 THR 106 H 0.15 0.10 0.20 -0.55 8.28 8.19 1a5dA1 THR 106 HA 0.41 0.33 0.80 -0.75 4.39 5.18 1a5dA1 THR 106 HB 0.14 0.08 0.33 -0.04 4.32 4.83 1a5dA1 THR 106 HG23 0.11 -0.02 -0.04 -0.04 1.22 1.23 1a5dA1 ASP 107 H 0.25 0.03 0.09 -0.55 8.40 8.22 1a5dA1 ASP 107 HA 0.06 0.22 0.83 -0.75 4.63 4.98 1a5dA1 ASP 107 HB2 0.09 -0.05 -0.04 -0.04 2.71 2.67 1a5dA1 ASP 107 HB3 0.11 0.08 0.01 -0.04 2.70 2.86 1a5dA1 ASP 108 H 0.06 0.13 0.15 -0.55 8.40 8.20 1a5dA1 ASP 108 HA 0.24 0.08 0.55 -0.75 4.63 4.74 1a5dA1 ASP 108 HB2 0.10 0.00 0.09 -0.04 2.71 2.86 1a5dA1 ASP 108 HB3 0.10 0.13 0.15 -0.04 2.70 3.03 1a5dA1 CYS 109 H 0.24 0.41 0.13 -0.55 8.50 8.74 1a5dA1 CYS 109 HA 0.09 0.28 1.01 -0.75 4.58 5.20 1a5dA1 CYS 109 HB2 0.14 0.05 -0.20 -0.04 2.97 2.91 1a5dA1 CYS 109 HB3 0.08 -0.07 0.05 -0.04 2.97 2.98 1a5dA1 PRO 110 HA -0.50 -0.01 0.48 -0.51 4.44 3.90 1a5dA1 PRO 110 HB2 -0.13 0.06 -0.05 -0.04 2.28 2.12 1a5dA1 PRO 110 HB3 -0.35 0.04 0.12 -0.04 2.02 1.79 1a5dA1 PRO 110 HG2 -0.01 0.08 0.05 -0.04 2.03 2.11 1a5dA1 PRO 110 HG3 0.08 0.05 0.03 -0.04 2.03 2.16 1a5dA1 PRO 110 HD2 0.00 0.11 0.16 -0.04 3.68 3.91 1a5dA1 PRO 110 HD3 0.09 0.34 0.07 -0.04 3.65 4.10 1a5dA1 HIS 111 H -0.00 0.14 -0.41 -0.55 8.41 7.60 1a5dA1 HIS 111 HA -0.07 0.27 0.68 -0.75 4.63 4.76 1a5dA1 HIS 111 HB2 -0.10 -0.00 -0.17 -0.04 3.26 2.95 1a5dA1 HIS 111 HB3 -0.10 -0.06 0.12 -0.04 3.20 3.12 1a5dA1 HIS 111 HD2 -0.06 0.01 -0.00 -0.04 6.97 6.87 1a5dA1 HIS 111 HE1 0.00 0.03 0.06 -0.04 7.75 7.80 1a5dA1 LEU 112 H 0.10 0.66 0.13 -0.55 8.37 8.72 1a5dA1 LEU 112 HA -0.26 0.08 0.50 -0.75 4.35 3.91 1a5dA1 LEU 112 HB2 0.04 0.02 -0.02 -0.04 1.64 1.64 1a5dA1 LEU 112 HB3 -0.63 0.04 -0.15 -0.04 1.64 0.85 1a5dA1 LEU 112 HG -0.01 0.04 -0.39 -0.04 1.64 1.24 1a5dA1 LEU 112 HD13 -0.20 0.02 -0.28 -0.04 0.93 0.42 1a5dA1 LEU 112 HD23 -0.00 -0.02 -0.14 -0.04 0.89 0.68 1a5dA1 GLN 113 H 0.25 0.16 0.06 -0.55 8.47 8.40 1a5dA1 GLN 113 HA 0.30 0.18 0.45 -0.75 4.36 4.55 1a5dA1 GLN 113 HB2 0.02 0.01 0.15 -0.04 2.15 2.29 1a5dA1 GLN 113 HB3 0.19 0.12 0.16 -0.04 2.02 2.46 1a5dA1 GLN 113 HG2 0.13 0.07 0.10 -0.04 2.40 2.66 1a5dA1 GLN 113 HG3 0.24 -0.08 0.17 -0.04 2.39 2.68 1a5dA1 GLN 113 HE21 -0.09 -0.01 -0.09 -0.04 6.97 6.74 1a5dA1 GLN 113 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 1a5dA1 ASP 114 H -0.18 -0.02 -0.63 -0.55 8.40 7.02 1a5dA1 ASP 114 HA -0.16 0.19 0.74 -0.75 4.63 4.65 1a5dA1 ASP 114 HB2 -0.40 -0.03 0.01 -0.04 2.71 2.25 1a5dA1 ASP 114 HB3 -0.23 0.03 -0.04 -0.04 2.70 2.42 1a5dA1 ARG 115 H -0.32 0.13 -0.07 -0.55 8.46 7.64 1a5dA1 ARG 115 HA -0.22 0.05 0.43 -0.75 4.34 3.84 1a5dA1 ARG 115 HB2 -0.35 -0.02 0.15 -0.04 1.90 1.64 1a5dA1 ARG 115 HB3 -0.98 0.08 0.21 -0.04 1.80 1.07 1a5dA1 ARG 115 HG2 -0.75 -0.01 -0.19 -0.04 1.67 0.67 1a5dA1 ARG 115 HG3 -0.24 -0.03 0.05 -0.04 1.67 1.41 1a5dA1 ARG 115 HD2 -0.24 -0.02 0.03 -0.04 3.22 2.95 1a5dA1 ARG 115 HD3 -0.62 -0.02 -0.03 -0.04 3.22 2.51 1a5dA1 PHE 116 H -0.33 0.28 -0.09 -0.55 8.34 7.65 1a5dA1 PHE 116 HA -0.03 0.20 0.93 -0.75 4.62 4.96 1a5dA1 PHE 116 HB2 -0.42 0.18 0.05 -0.04 3.15 2.92 1a5dA1 PHE 116 HB3 -0.38 -0.13 0.12 -0.04 3.06 2.63 1a5dA1 PHE 116 HD2 -0.15 0.07 -0.09 -0.04 7.28 7.06 1a5dA1 PHE 116 HE2 -0.24 -0.03 -0.08 -0.04 7.38 6.99 1a5dA1 PHE 116 HZ -0.12 -0.03 -0.12 -0.04 7.32 7.01 1a5dA1 HIS 117 H 0.02 0.10 0.12 -0.55 8.41 8.10 1a5dA1 HIS 117 HA 0.10 0.19 0.52 -0.75 4.63 4.68 1a5dA1 HIS 117 HB2 0.14 -0.01 0.18 -0.04 3.26 3.53 1a5dA1 HIS 117 HB3 0.13 0.02 0.11 -0.04 3.20 3.41 1a5dA1 HIS 117 HD2 0.19 0.02 0.09 -0.04 6.97 7.22 1a5dA1 HIS 117 HE1 0.03 -0.07 -0.00 -0.04 7.75 7.67 1a5dA1 PHE 118 H -0.29 0.22 -0.48 -0.55 8.34 7.24 1a5dA1 PHE 118 HA -0.03 0.11 0.52 -0.75 4.62 4.47 1a5dA1 PHE 118 HB2 -0.09 -0.07 0.09 -0.04 3.15 3.05 1a5dA1 PHE 118 HB3 -0.02 0.08 -0.08 -0.04 3.06 3.00 1a5dA1 PHE 118 HD2 -0.60 -0.03 -0.18 -0.04 7.28 6.43 1a5dA1 PHE 118 HE2 -0.18 0.10 -0.29 -0.04 7.38 6.97 1a5dA1 PHE 118 HZ -0.15 0.04 -0.29 -0.04 7.32 6.88 1a5dA1 SER 119 H -0.05 0.09 0.08 -0.55 8.46 8.03 1a5dA1 SER 119 HA -0.62 0.26 1.01 -0.75 4.49 4.39 1a5dA1 SER 119 HB2 -0.12 -0.05 0.22 -0.04 3.95 3.96 1a5dA1 SER 119 HB3 -0.09 0.29 0.01 -0.04 3.93 4.09 1a5dA1 ASP 120 H -0.25 0.10 -0.00 -0.55 8.40 7.70 1a5dA1 ASP 120 HA -0.30 0.16 0.84 -0.75 4.63 4.58 1a5dA1 ASP 120 HB2 0.02 -0.08 0.15 -0.04 2.71 2.76 1a5dA1 ASP 120 HB3 0.07 0.12 0.03 -0.04 2.70 2.88 1a5dA1 PHE 121 H -0.31 0.23 0.05 -0.55 8.34 7.75 1a5dA1 PHE 121 HA -0.03 0.37 0.88 -0.75 4.62 5.08 1a5dA1 PHE 121 HB2 -0.04 -0.01 0.05 -0.04 3.15 3.11 1a5dA1 PHE 121 HB3 -0.17 0.01 -0.06 -0.04 3.06 2.80 1a5dA1 PHE 121 HD2 0.01 0.09 -0.22 -0.04 7.28 7.11 1a5dA1 PHE 121 HE2 -0.40 -0.08 -0.26 -0.04 7.38 6.61 1a5dA1 PHE 121 HZ -0.05 0.18 -0.27 -0.04 7.32 7.14 1a5dA1 HIS 122 H 0.14 0.40 -0.15 -0.55 8.41 8.26 1a5dA1 HIS 122 HA 0.37 0.27 1.10 -0.75 4.63 5.62 1a5dA1 HIS 122 HB2 0.15 0.01 -0.41 -0.04 3.26 2.97 1a5dA1 HIS 122 HB3 0.20 -0.13 0.00 -0.04 3.20 3.23 1a5dA1 HIS 122 HD2 0.28 -0.08 0.06 -0.04 6.97 7.19 1a5dA1 HIS 122 HE1 0.06 -0.03 -0.02 -0.04 7.75 7.72 1a5dA1 SER 123 H 0.04 0.34 0.05 -0.55 8.46 8.34 1a5dA1 SER 123 HA 0.52 0.13 0.34 -0.75 4.49 4.73 1a5dA1 SER 123 HB2 0.42 0.13 0.33 -0.04 3.95 4.79 1a5dA1 SER 123 HB3 0.25 0.19 0.14 -0.04 3.93 4.47 1a5dA1 PHE 124 H 0.63 0.67 0.33 -0.55 8.34 9.43 1a5dA1 PHE 124 HA 0.20 0.32 0.91 -0.75 4.62 5.31 1a5dA1 PHE 124 HB2 0.13 -0.04 -0.02 -0.04 3.15 3.18 1a5dA1 PHE 124 HB3 -0.05 -0.01 -0.11 -0.04 3.06 2.85 1a5dA1 PHE 124 HD2 -0.43 0.01 -0.18 -0.04 7.28 6.63 1a5dA1 PHE 124 HE2 -0.67 -0.01 -0.21 -0.04 7.38 6.46 1a5dA1 PHE 124 HZ -0.27 -0.00 -0.18 -0.04 7.32 6.82 1a5dA1 HIS 125 H 0.25 0.53 0.20 -0.55 8.41 8.85 1a5dA1 HIS 125 HA 0.18 0.21 1.01 -0.75 4.63 5.27 1a5dA1 HIS 125 HB2 -0.50 -0.01 -0.10 -0.04 3.26 2.61 1a5dA1 HIS 125 HB3 -0.00 -0.08 0.20 -0.04 3.20 3.27 1a5dA1 HIS 125 HD2 -0.01 -0.04 -0.07 -0.04 6.97 6.81 1a5dA1 HIS 125 HE1 0.05 -0.01 -0.10 -0.04 7.75 7.64 1a5dA1 VAL 126 H 0.10 0.57 0.18 -0.55 8.24 8.55 1a5dA1 VAL 126 HA -0.16 0.06 0.80 -0.75 4.13 4.08 1a5dA1 VAL 126 HB 0.05 -0.04 0.14 -0.04 2.12 2.24 1a5dA1 VAL 126 HG13 0.07 -0.02 -0.39 -0.04 0.97 0.59 1a5dA1 VAL 126 HG23 0.04 -0.02 -0.15 -0.04 0.95 0.78 1a5dA1 MET 127 H -0.10 0.54 0.34 -0.55 8.47 8.70 1a5dA1 MET 127 HA -0.20 0.10 0.65 -0.75 4.52 4.32 1a5dA1 MET 127 HB2 -0.01 -0.02 0.00 -0.04 2.15 2.09 1a5dA1 MET 127 HB3 -0.03 -0.04 -0.00 -0.04 2.03 1.92 1a5dA1 MET 127 HG2 -0.34 -0.01 -0.22 -0.04 2.63 2.02 1a5dA1 MET 127 HG3 -0.06 0.01 -0.13 -0.04 2.56 2.34 1a5dA1 MET 127 HE3 0.11 0.00 -0.06 -0.04 2.10 2.11 1a5dA1 GLU 128 H 0.10 0.37 0.20 -0.55 8.60 8.73 1a5dA1 GLU 128 HA -0.03 0.12 0.71 -0.75 4.29 4.34 1a5dA1 GLU 128 HB2 0.06 -0.13 -0.11 -0.04 2.09 1.87 1a5dA1 GLU 128 HB3 -0.04 0.05 -0.17 -0.04 1.99 1.79 1a5dA1 GLU 128 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.25 1a5dA1 GLU 128 HG3 0.00 0.17 -0.61 -0.04 2.34 1.87 1a5dA1 GLY 129 H -0.11 0.08 0.10 -0.55 8.43 7.94 1a5dA1 GLY 129 HA2 -0.17 -0.02 0.41 -0.51 4.01 3.73 1a5dA1 GLY 129 HA3 -0.34 0.21 0.61 -0.51 4.01 3.98 1a5dA1 TYR 130 H 0.19 0.19 0.23 -0.55 8.29 8.35 1a5dA1 TYR 130 HA 0.13 0.33 0.96 -0.75 4.56 5.23 1a5dA1 TYR 130 HB2 -0.08 -0.02 0.12 -0.04 3.06 3.04 1a5dA1 TYR 130 HB3 -0.05 0.03 0.07 -0.04 2.98 3.00 1a5dA1 TYR 130 HD2 -0.03 -0.02 -0.00 -0.04 7.15 7.05 1a5dA1 TYR 130 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.74 1a5dA1 TRP 131 H 0.23 0.78 0.37 -0.55 7.97 8.81 1a5dA1 TRP 131 HA -0.17 0.13 0.94 -0.75 4.62 4.77 1a5dA1 TRP 131 HB2 -0.22 -0.02 -0.09 -0.04 3.23 2.86 1a5dA1 TRP 131 HB3 -0.20 -0.03 -0.09 -0.04 3.23 2.87 1a5dA1 TRP 131 HD1 -0.07 0.15 -0.55 -0.04 7.22 6.71 1a5dA1 TRP 131 HE1 0.02 0.20 -0.15 -0.04 10.20 10.23 1a5dA1 TRP 131 HE3 -0.13 -0.08 -0.39 -0.04 7.59 6.95 1a5dA1 TRP 131 HZ2 0.05 -0.07 -0.64 -0.04 7.44 6.74 1a5dA1 TRP 131 HZ3 -0.06 0.14 -0.31 -0.04 7.13 6.86 1a5dA1 TRP 131 HH2 -0.00 -0.06 -0.57 -0.04 7.19 6.51 1a5dA1 VAL 132 H -0.03 0.62 0.24 -0.55 8.24 8.52 1a5dA1 VAL 132 HA -0.22 0.23 0.91 -0.75 4.13 4.30 1a5dA1 VAL 132 HB -0.21 -0.05 0.01 -0.04 2.12 1.82 1a5dA1 VAL 132 HG13 -0.69 0.02 -0.25 -0.04 0.97 0.01 1a5dA1 VAL 132 HG23 -0.49 -0.00 -0.22 -0.04 0.95 0.19 1a5dA1 LEU 133 H -0.27 0.71 0.19 -0.55 8.37 8.46 1a5dA1 LEU 133 HA -0.17 0.12 0.90 -0.75 4.35 4.44 1a5dA1 LEU 133 HB2 -0.61 -0.05 0.02 -0.04 1.64 0.96 1a5dA1 LEU 133 HB3 -0.31 0.08 0.15 -0.04 1.64 1.52 1a5dA1 LEU 133 HG -0.09 0.06 -0.20 -0.04 1.64 1.36 1a5dA1 LEU 133 HD13 -0.37 0.02 -0.00 -0.04 0.93 0.54 1a5dA1 LEU 133 HD23 -1.13 -0.01 -0.12 -0.04 0.89 -0.41 1a5dA1 TYR 134 H 0.16 0.63 0.27 -0.55 8.29 8.79 1a5dA1 TYR 134 HA -0.01 0.38 1.01 -0.75 4.56 5.19 1a5dA1 TYR 134 HB2 0.10 -0.14 -0.05 -0.04 3.06 2.93 1a5dA1 TYR 134 HB3 0.08 0.11 -0.07 -0.04 2.98 3.06 1a5dA1 TYR 134 HD2 0.14 0.03 -0.46 -0.04 7.15 6.82 1a5dA1 TYR 134 HE2 0.03 0.02 -0.21 -0.04 6.85 6.65 1a5dA1 GLU 135 H 0.18 0.45 0.18 -0.55 8.60 8.86 1a5dA1 GLU 135 HA 0.22 0.22 0.40 -0.75 4.29 4.38 1a5dA1 GLU 135 HB2 0.24 0.05 0.11 -0.04 2.09 2.45 1a5dA1 GLU 135 HB3 0.17 -0.14 0.26 -0.04 1.99 2.25 1a5dA1 GLU 135 HG2 0.14 0.02 -0.19 -0.04 2.34 2.27 1a5dA1 GLU 135 HG3 0.19 -0.00 -0.00 -0.04 2.34 2.48 1a5dA1 MET 136 H 0.15 0.46 0.05 -0.55 8.47 8.59 1a5dA1 MET 136 HA 0.05 0.20 0.95 -0.75 4.52 4.96 1a5dA1 MET 136 HB2 0.03 0.12 -0.12 -0.04 2.15 2.14 1a5dA1 MET 136 HB3 -0.01 0.04 -0.04 -0.04 2.03 1.99 1a5dA1 MET 136 HG2 0.06 0.04 -0.15 -0.04 2.63 2.54 1a5dA1 MET 136 HG3 0.10 -0.16 -0.34 -0.04 2.56 2.12 1a5dA1 MET 136 HE3 0.07 -0.01 -0.06 -0.04 2.10 2.06 1a5dA1 PRO 137 HA -0.26 0.07 0.17 -0.51 4.44 3.91 1a5dA1 PRO 137 HB2 -0.68 0.05 0.04 -0.04 2.28 1.65 1a5dA1 PRO 137 HB3 -1.41 -0.02 0.26 -0.04 2.02 0.80 1a5dA1 PRO 137 HG2 -0.23 0.03 0.05 -0.04 2.03 1.83 1a5dA1 PRO 137 HG3 -0.37 0.03 0.10 -0.04 2.03 1.74 1a5dA1 PRO 137 HD2 -0.04 0.10 0.22 -0.04 3.68 3.92 1a5dA1 PRO 137 HD3 -0.07 0.10 0.20 -0.04 3.65 3.85 1a5dA1 ASN 138 H -0.47 0.59 0.39 -0.55 8.53 8.50 1a5dA1 ASN 138 HA -0.82 -0.04 0.39 -0.75 4.76 3.53 1a5dA1 ASN 138 HB2 -0.23 0.21 -0.07 -0.04 2.88 2.75 1a5dA1 ASN 138 HB3 -0.25 -0.01 0.17 -0.04 2.79 2.66 1a5dA1 ASN 138 HD21 -0.15 -0.02 -0.02 -0.04 7.03 6.79 1a5dA1 ASN 138 HD22 -0.27 -0.01 0.05 -0.04 7.74 7.47 1a5dA1 TYR 139 H -0.46 0.04 -0.14 -0.55 8.29 7.19 1a5dA1 TYR 139 HA -1.37 -0.04 0.14 -0.75 4.56 2.54 1a5dA1 TYR 139 HB2 -0.35 0.18 0.10 -0.04 3.06 2.94 1a5dA1 TYR 139 HB3 -1.05 -0.01 0.01 -0.04 2.98 1.88 1a5dA1 TYR 139 HD2 -0.17 0.05 -0.19 -0.04 7.15 6.80 1a5dA1 TYR 139 HE2 0.00 0.06 -0.18 -0.04 6.85 6.69 1a5dA1 ARG 140 H -0.11 0.39 -0.13 -0.55 8.46 8.06 1a5dA1 ARG 140 HA 0.04 0.18 0.79 -0.75 4.34 4.60 1a5dA1 ARG 140 HB2 -0.04 0.06 -0.12 -0.04 1.90 1.76 1a5dA1 ARG 140 HB3 0.01 -0.08 -0.03 -0.04 1.80 1.66 1a5dA1 ARG 140 HG2 -0.11 0.13 -0.56 -0.04 1.67 1.09 1a5dA1 ARG 140 HG3 -0.06 -0.06 -0.12 -0.04 1.67 1.39 1a5dA1 ARG 140 HD2 -0.00 -0.08 -0.01 -0.04 3.22 3.09 1a5dA1 ARG 140 HD3 -0.01 0.21 -0.07 -0.04 3.22 3.30 1a5dA1 GLY 141 H 0.15 0.21 0.14 -0.55 8.43 8.38 1a5dA1 GLY 141 HA2 0.19 0.03 0.28 -0.51 4.01 4.00 1a5dA1 GLY 141 HA3 0.17 0.05 0.84 -0.51 4.01 4.56 1a5dA1 ARG 142 H 0.17 0.05 0.19 -0.55 8.46 8.32 1a5dA1 ARG 142 HA -0.00 0.15 0.67 -0.75 4.34 4.40 1a5dA1 ARG 142 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 1a5dA1 ARG 142 HB3 -0.31 0.08 0.07 -0.04 1.80 1.60 1a5dA1 ARG 142 HG2 -0.21 0.03 0.08 -0.04 1.67 1.54 1a5dA1 ARG 142 HG3 0.27 -0.08 0.08 -0.04 1.67 1.91 1a5dA1 ARG 142 HD2 0.22 0.00 0.04 -0.04 3.22 3.44 1a5dA1 ARG 142 HD3 0.10 0.00 0.03 -0.04 3.22 3.32 1a5dA1 GLN 143 H -0.40 0.23 0.28 -0.55 8.47 8.04 1a5dA1 GLN 143 HA -0.51 0.30 0.96 -0.75 4.36 4.36 1a5dA1 GLN 143 HB2 -0.19 0.08 -0.11 -0.04 2.15 1.89 1a5dA1 GLN 143 HB3 -0.36 -0.07 -0.12 -0.04 2.02 1.43 1a5dA1 GLN 143 HG2 0.17 0.00 -0.29 -0.04 2.40 2.24 1a5dA1 GLN 143 HG3 0.11 0.04 -0.11 -0.04 2.39 2.39 1a5dA1 GLN 143 HE21 0.47 0.12 0.11 -0.04 6.97 7.63 1a5dA1 GLN 143 HE22 0.43 0.09 0.10 -0.04 7.69 8.27 1a5dA1 TYR 144 H -0.33 0.56 0.23 -0.55 8.29 8.20 1a5dA1 TYR 144 HA -0.02 0.14 0.94 -0.75 4.56 4.86 1a5dA1 TYR 144 HB2 -0.17 -0.13 0.05 -0.04 3.06 2.77 1a5dA1 TYR 144 HB3 0.13 0.30 0.05 -0.04 2.98 3.42 1a5dA1 TYR 144 HD2 0.04 0.05 -0.13 -0.04 7.15 7.06 1a5dA1 TYR 144 HE2 0.13 0.04 -0.14 -0.04 6.85 6.84 1a5dA1 LEU 145 H 0.09 0.16 0.07 -0.55 8.37 8.14 1a5dA1 LEU 145 HA -0.05 0.13 0.57 -0.75 4.35 4.25 1a5dA1 LEU 145 HB2 0.03 -0.05 0.03 -0.04 1.64 1.61 1a5dA1 LEU 145 HB3 0.17 0.02 0.09 -0.04 1.64 1.88 1a5dA1 LEU 145 HG 0.12 -0.04 -0.09 -0.04 1.64 1.58 1a5dA1 LEU 145 HD13 0.21 -0.01 -0.25 -0.04 0.93 0.84 1a5dA1 LEU 145 HD23 0.08 0.02 -0.09 -0.04 0.89 0.87 1a5dA1 LEU 146 H -0.01 0.75 0.36 -0.55 8.37 8.92 1a5dA1 LEU 146 HA -0.11 0.16 0.87 -0.75 4.35 4.51 1a5dA1 LEU 146 HB2 -0.10 -0.11 0.06 -0.04 1.64 1.45 1a5dA1 LEU 146 HB3 -0.22 0.05 -0.06 -0.04 1.64 1.37 1a5dA1 LEU 146 HG -0.46 0.10 -0.25 -0.04 1.64 0.99 1a5dA1 LEU 146 HD13 -0.83 -0.03 -0.18 -0.04 0.93 -0.16 1a5dA1 LEU 146 HD23 -1.06 0.01 -0.11 -0.04 0.89 -0.30 1a5dA1 ARG 147 H 0.25 0.20 0.03 -0.55 8.46 8.39 1a5dA1 ARG 147 HA -0.26 0.11 0.79 -0.75 4.34 4.23 1a5dA1 ARG 147 HB2 0.13 0.04 -0.03 -0.04 1.90 2.00 1a5dA1 ARG 147 HB3 -0.00 0.03 0.08 -0.04 1.80 1.88 1a5dA1 ARG 147 HG2 0.35 -0.02 -0.15 -0.04 1.67 1.81 1a5dA1 ARG 147 HG3 0.21 0.01 -0.18 -0.04 1.67 1.67 1a5dA1 ARG 147 HD2 0.27 0.01 -0.01 -0.04 3.22 3.45 1a5dA1 ARG 147 HD3 0.18 -0.04 -0.06 -0.04 3.22 3.26 1a5dA1 PRO 148 HA -0.06 0.08 0.28 -0.51 4.44 4.23 1a5dA1 PRO 148 HB2 -0.09 -0.04 0.05 -0.04 2.28 2.16 1a5dA1 PRO 148 HB3 -0.09 0.08 -0.01 -0.04 2.02 1.96 1a5dA1 PRO 148 HG2 -0.28 -0.03 0.01 -0.04 2.03 1.69 1a5dA1 PRO 148 HG3 -0.30 0.06 -0.08 -0.04 2.03 1.67 1a5dA1 PRO 148 HD2 -0.48 0.05 0.13 -0.04 3.68 3.34 1a5dA1 PRO 148 HD3 -1.38 0.12 0.01 -0.04 3.65 2.37 1a5dA1 GLY 149 H -0.05 0.68 0.37 -0.55 8.43 8.89 1a5dA1 GLY 149 HA2 0.00 -0.04 0.32 -0.51 4.01 3.79 1a5dA1 GLY 149 HA3 -0.05 0.21 0.97 -0.51 4.01 4.63 1a5dA1 GLU 150 H -0.13 0.21 0.21 -0.55 8.60 8.35 1a5dA1 GLU 150 HA 0.33 0.21 1.04 -0.75 4.29 5.12 1a5dA1 GLU 150 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 1a5dA1 GLU 150 HB3 0.28 -0.00 -0.01 -0.04 1.99 2.22 1a5dA1 GLU 150 HG2 0.47 0.05 -0.36 -0.04 2.34 2.46 1a5dA1 GLU 150 HG3 0.12 -0.01 -0.01 -0.04 2.34 2.40 1a5dA1 TYR 151 H 0.54 0.73 0.28 -0.55 8.29 9.29 1a5dA1 TYR 151 HA 0.23 0.10 0.83 -0.75 4.56 4.96 1a5dA1 TYR 151 HB2 0.64 -0.09 0.15 -0.04 3.06 3.72 1a5dA1 TYR 151 HB3 0.85 0.01 -0.03 -0.04 2.98 3.77 1a5dA1 TYR 151 HD2 0.31 -0.07 -0.40 -0.04 7.15 6.94 1a5dA1 TYR 151 HE2 0.13 0.17 -0.10 -0.04 6.85 7.01 1a5dA1 ARG 152 H 0.07 0.17 0.14 -0.55 8.46 8.29 1a5dA1 ARG 152 HA 0.03 0.13 0.95 -0.75 4.34 4.69 1a5dA1 ARG 152 HB2 -0.13 0.06 0.15 -0.04 1.90 1.93 1a5dA1 ARG 152 HB3 -0.17 -0.07 0.16 -0.04 1.80 1.67 1a5dA1 ARG 152 HG2 -0.79 -0.05 0.01 -0.04 1.67 0.81 1a5dA1 ARG 152 HG3 -0.39 -0.03 -0.17 -0.04 1.67 1.04 1a5dA1 ARG 152 HD2 -0.21 0.03 -0.01 -0.04 3.22 2.99 1a5dA1 ARG 152 HD3 -0.29 0.01 0.01 -0.04 3.22 2.91 1a5dA1 ARG 153 H 0.00 0.15 0.13 -0.55 8.46 8.19 1a5dA1 ARG 153 HA 0.01 0.36 0.86 -0.75 4.34 4.82 1a5dA1 ARG 153 HB2 -0.27 -0.09 -0.01 -0.04 1.90 1.48 1a5dA1 ARG 153 HB3 -0.27 0.01 0.16 -0.04 1.80 1.65 1a5dA1 ARG 153 HG2 -0.10 0.11 -0.14 -0.04 1.67 1.51 1a5dA1 ARG 153 HG3 -0.12 -0.10 -0.23 -0.04 1.67 1.17 1a5dA1 ARG 153 HD2 -0.19 0.04 -0.00 -0.04 3.22 3.03 1a5dA1 ARG 153 HD3 -0.16 0.03 -0.04 -0.04 3.22 3.02 1a5dA1 TYR 154 H -0.31 0.20 0.13 -0.55 8.29 7.76 1a5dA1 TYR 154 HA -3.56 0.13 0.29 -0.75 4.56 0.66 1a5dA1 TYR 154 HB2 -0.50 0.13 -0.04 -0.04 3.06 2.62 1a5dA1 TYR 154 HB3 -0.09 0.07 0.02 -0.04 2.98 2.93 1a5dA1 TYR 154 HD2 -0.18 0.18 -0.18 -0.04 7.15 6.93 1a5dA1 TYR 154 HE2 -0.13 0.06 -0.17 -0.04 6.85 6.57 1a5dA1 HIS 155 H -0.71 0.01 -0.28 -0.55 8.41 6.88 1a5dA1 HIS 155 HA -0.39 0.23 0.27 -0.75 4.63 3.99 1a5dA1 HIS 155 HB2 -0.41 -0.09 0.01 -0.04 3.26 2.74 1a5dA1 HIS 155 HB3 -0.24 0.05 -0.00 -0.04 3.20 2.96 1a5dA1 HIS 155 HD2 -1.42 -0.14 -0.00 -0.04 6.97 5.36 1a5dA1 HIS 155 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.66 1a5dA1 ASP 156 H -0.35 0.36 -0.46 -0.55 8.40 7.40 1a5dA1 ASP 156 HA 0.03 0.13 0.55 -0.75 4.63 4.59 1a5dA1 ASP 156 HB2 0.29 0.09 0.13 -0.04 2.71 3.18 1a5dA1 ASP 156 HB3 0.25 0.13 0.17 -0.04 2.70 3.20 1a5dA1 TRP 157 H -0.42 0.31 -0.16 -0.55 7.97 7.16 1a5dA1 TRP 157 HA 0.14 0.29 0.91 -0.75 4.62 5.21 1a5dA1 TRP 157 HB2 -0.20 0.05 0.08 -0.04 3.23 3.12 1a5dA1 TRP 157 HB3 -0.38 -0.02 -0.05 -0.04 3.23 2.74 1a5dA1 TRP 157 HD1 -0.85 -0.01 -0.18 -0.04 7.22 6.15 1a5dA1 TRP 157 HE1 -0.20 0.06 -0.07 -0.04 10.20 9.94 1a5dA1 TRP 157 HE3 0.23 -0.05 -0.16 -0.04 7.59 7.58 1a5dA1 TRP 157 HZ2 0.26 0.06 -0.15 -0.04 7.44 7.57 1a5dA1 TRP 157 HZ3 0.38 -0.02 -0.45 -0.04 7.13 7.00 1a5dA1 TRP 157 HH2 0.29 0.06 -0.44 -0.04 7.19 7.06 1a5dA1 GLY 158 H -0.05 0.22 -0.39 -0.55 8.43 7.66 1a5dA1 GLY 158 HA2 -0.01 0.03 0.25 -0.51 4.01 3.77 1a5dA1 GLY 158 HA3 0.12 0.11 0.45 -0.51 4.01 4.18 1a5dA1 ALA 159 H -0.53 0.26 -0.23 -0.55 8.40 7.35 1a5dA1 ALA 159 HA -0.18 0.12 0.69 -0.75 4.34 4.21 1a5dA1 ALA 159 HB3 -0.36 0.02 0.03 -0.04 1.41 1.06 1a5dA1 MET 160 H 0.03 0.19 0.17 -0.55 8.47 8.32 1a5dA1 MET 160 HA -0.06 0.10 0.43 -0.75 4.52 4.24 1a5dA1 MET 160 HB2 0.02 0.05 0.11 -0.04 2.15 2.29 1a5dA1 MET 160 HB3 0.05 -0.01 0.08 -0.04 2.03 2.10 1a5dA1 MET 160 HG2 0.04 -0.01 0.05 -0.04 2.63 2.66 1a5dA1 MET 160 HG3 0.03 -0.01 0.18 -0.04 2.56 2.72 1a5dA1 MET 160 HE3 0.04 -0.00 0.02 -0.04 2.10 2.11 1a5dA1 ASN 161 H -0.06 0.16 -0.54 -0.55 8.53 7.55 1a5dA1 ASN 161 HA -0.56 0.08 0.57 -0.75 4.76 4.10 1a5dA1 ASN 161 HB2 -0.08 0.10 0.04 -0.04 2.88 2.90 1a5dA1 ASN 161 HB3 -0.00 -0.06 -0.45 -0.04 2.79 2.24 1a5dA1 ASN 161 HD21 0.12 0.05 -0.04 -0.04 7.03 7.13 1a5dA1 ASN 161 HD22 0.12 -0.01 -0.06 -0.04 7.74 7.75 1a5dA1 ALA 162 H -0.46 0.16 0.09 -0.55 8.40 7.65 1a5dA1 ALA 162 HA 0.02 0.17 0.58 -0.75 4.34 4.36 1a5dA1 ALA 162 HB3 0.03 0.01 0.15 -0.04 1.41 1.56 1a5dA1 ARG 163 H 0.09 0.06 -0.48 -0.55 8.46 7.58 1a5dA1 ARG 163 HA 0.15 0.11 0.67 -0.75 4.34 4.51 1a5dA1 ARG 163 HB2 0.14 -0.08 0.07 -0.04 1.90 1.99 1a5dA1 ARG 163 HB3 0.16 0.12 0.00 -0.04 1.80 2.04 1a5dA1 ARG 163 HG2 0.08 -0.08 -0.06 -0.04 1.67 1.57 1a5dA1 ARG 163 HG3 0.09 -0.03 -0.01 -0.04 1.67 1.69 1a5dA1 ARG 163 HD2 0.11 0.05 0.07 -0.04 3.22 3.41 1a5dA1 ARG 163 HD3 0.08 -0.04 0.01 -0.04 3.22 3.23 1a5dA1 VAL 164 H 0.19 0.29 0.28 -0.55 8.24 8.45 1a5dA1 VAL 164 HA 0.20 0.25 0.71 -0.75 4.13 4.53 1a5dA1 VAL 164 HB 0.12 0.00 0.05 -0.04 2.12 2.24 1a5dA1 VAL 164 HG13 0.27 0.03 -0.33 -0.04 0.97 0.89 1a5dA1 VAL 164 HG23 0.28 -0.02 -0.13 -0.04 0.95 1.03 1a5dA1 GLY 165 H 0.14 0.36 0.06 -0.55 8.43 8.45 1a5dA1 GLY 165 HA2 0.16 0.08 0.81 -0.51 4.01 4.55 1a5dA1 GLY 165 HA3 0.08 0.03 0.13 -0.51 4.01 3.73 1a5dA1 SER 166 H 0.13 0.30 0.09 -0.55 8.46 8.43 1a5dA1 SER 166 HA 0.07 0.21 0.66 -0.75 4.49 4.67 1a5dA1 SER 166 HB2 0.10 0.04 0.12 -0.04 3.95 4.17 1a5dA1 SER 166 HB3 -0.15 0.10 0.00 -0.04 3.93 3.84 1a5dA1 LEU 167 H 0.30 0.57 0.23 -0.55 8.37 8.93 1a5dA1 LEU 167 HA 0.19 0.32 0.88 -0.75 4.35 4.99 1a5dA1 LEU 167 HB2 0.01 -0.03 -0.34 -0.04 1.64 1.24 1a5dA1 LEU 167 HB3 0.13 -0.12 0.02 -0.04 1.64 1.62 1a5dA1 LEU 167 HG 0.06 0.01 -0.16 -0.04 1.64 1.50 1a5dA1 LEU 167 HD13 -0.40 0.03 -0.10 -0.04 0.93 0.43 1a5dA1 LEU 167 HD23 -0.28 -0.01 -0.17 -0.04 0.89 0.40 1a5dA1 ARG 168 H 0.18 0.52 0.24 -0.55 8.46 8.85 1a5dA1 ARG 168 HA 0.03 -0.00 0.57 -0.75 4.34 4.19 1a5dA1 ARG 168 HB2 -0.40 0.02 0.04 -0.04 1.90 1.53 1a5dA1 ARG 168 HB3 -0.61 -0.00 -0.35 -0.04 1.80 0.80 1a5dA1 ARG 168 HG2 0.03 0.03 -0.16 -0.04 1.67 1.52 1a5dA1 ARG 168 HG3 -0.05 -0.11 -0.10 -0.04 1.67 1.36 1a5dA1 ARG 168 HD2 0.00 -0.03 -0.22 -0.04 3.22 2.93 1a5dA1 ARG 168 HD3 -0.20 0.22 -0.57 -0.04 3.22 2.62 1a5dA1 ARG 169 H -0.35 0.10 0.03 -0.55 8.46 7.69 1a5dA1 ARG 169 HA -1.07 0.16 0.61 -0.75 4.34 3.29 1a5dA1 ARG 169 HB2 -0.70 -0.08 0.00 -0.04 1.90 1.08 1a5dA1 ARG 169 HB3 -1.90 0.20 -0.09 -0.04 1.80 -0.04 1a5dA1 ARG 169 HG2 -2.31 0.05 -0.19 -0.04 1.67 -0.82 1a5dA1 ARG 169 HG3 -0.98 -0.13 -0.26 -0.04 1.67 0.26 1a5dA1 ARG 169 HD2 -0.64 0.04 -0.09 -0.04 3.22 2.49 1a5dA1 ARG 169 HD3 -0.38 0.24 -0.16 -0.04 3.22 2.88 1a5dA1 ILE 170 H -0.45 0.50 0.20 -0.55 8.25 7.95 1a5dA1 ILE 170 HA -0.30 -0.02 0.43 -0.75 4.18 3.54 1a5dA1 ILE 170 HB -0.14 0.06 0.02 -0.04 1.89 1.79 1a5dA1 ILE 170 HG12 -1.07 -0.02 -0.21 -0.04 1.49 0.16 1a5dA1 ILE 170 HG13 -0.37 -0.03 -0.33 -0.04 1.21 0.44 1a5dA1 ILE 170 HG23 -0.11 0.00 -0.17 -0.04 0.93 0.62 1a5dA1 ILE 170 HD13 -0.29 0.00 -0.23 -0.04 0.88 0.32 1a5dA1 MET 171 H 0.01 0.01 0.06 -0.55 8.47 8.01 1a5dA1 MET 171 HA -0.10 0.22 0.72 -0.75 4.52 4.60 1a5dA1 MET 171 HB2 -0.08 -0.02 0.06 -0.04 2.15 2.07 1a5dA1 MET 171 HB3 -0.05 -0.00 -0.04 -0.04 2.03 1.89 1a5dA1 MET 171 HG2 -0.09 0.06 -0.00 -0.04 2.63 2.57 1a5dA1 MET 171 HG3 -0.33 0.01 -0.45 -0.04 2.56 1.74 1a5dA1 MET 171 HE3 -0.14 0.02 -0.02 -0.04 2.10 1.92 1a5dA1 ASP 172 H 0.07 0.18 0.12 -0.55 8.40 8.22 1a5dA1 ASP 172 HA 0.13 0.03 0.30 -0.75 4.63 4.34 1a5dA1 ASP 172 HB2 0.05 0.10 -0.58 -0.04 2.71 2.25 1a5dA1 ASP 172 HB3 0.04 -0.14 -0.22 -0.04 2.70 2.34 1a5dA1 PHE 173 H 0.22 0.21 0.08 -0.55 8.34 8.30 1a5dA1 PHE 173 HA 0.01 0.16 0.96 -0.75 4.62 4.99 1a5dA1 PHE 173 HB2 0.03 -0.04 0.10 -0.04 3.15 3.20 1a5dA1 PHE 173 HB3 0.08 0.05 0.25 -0.04 3.06 3.39 1a5dA1 PHE 173 HD2 0.06 0.02 0.03 -0.04 7.28 7.35 1a5dA1 PHE 173 HE2 0.06 -0.03 -0.01 -0.04 7.38 7.36 1a5dA1 PHE 173 HZ -0.09 -0.03 -0.01 -0.04 7.32 7.15 1a5dA1 TYR 174 H -0.40 0.18 -0.17 -0.55 8.29 7.35 1a5dA1 TYR 174 HA -0.29 0.05 0.13 -0.75 4.56 3.69 1a5dA1 TYR 174 HB2 -0.20 0.47 0.23 -0.04 3.06 3.52 1a5dA1 TYR 174 HB3 -0.11 -0.01 0.15 -0.04 2.98 2.97 1a5dA1 TYR 174 HD2 -0.13 0.03 -0.05 -0.04 7.15 6.96 1a5dA1 TYR 174 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79