============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 5 1.000 -3.553 31.535 84.605 -99.200 -91.000 TYR 6 0.840 0.039 37.095 90.440 -99.200 -91.000 PHE 11 1.000 2.133 41.666 87.716 -99.200 -91.000 HIS 15 0.900 0.288 33.157 94.379 -99.200 -91.000 TYR 16 0.840 -3.364 26.657 89.505 -99.200 -91.000 HIS 22 0.900 -4.989 22.655 85.298 -99.200 -91.000 TYR 28 0.840 -6.576 24.049 90.107 -99.200 -91.000 PHE 29 1.000 -7.140 31.131 87.696 -99.200 -91.000 TRP 42 1.040 1.750 29.865 78.734 -99.200 -91.000 TRP6 42 1.020 1.341 27.809 79.822 -99.200 -91.000 TYR 45 0.840 -8.561 28.017 74.543 -99.200 -91.000 PHE 50 1.000 -7.680 22.625 76.695 -99.200 -91.000 TYR 55 0.840 -9.147 36.375 75.739 -99.200 -91.000 PHE 56 1.000 0.761 34.157 70.919 -99.200 -91.000 TYR 62 0.840 0.742 40.029 79.574 -99.200 -91.000 TYR 65 0.840 -10.296 42.816 82.178 -99.200 -91.000 TRP 68 1.040 -5.662 38.919 78.609 -99.200 -91.000 TRP6 68 1.020 -5.070 39.112 80.891 -99.200 -91.000 HIS 83 0.900 10.961 26.701 69.599 -99.200 -91.000 HIS 87 0.900 5.441 29.262 62.844 -99.200 -91.000 TYR 92 0.840 -6.196 26.588 49.744 -99.200 -91.000 TYR 97 0.840 -8.149 23.125 52.105 -99.200 -91.000 HIS 112 0.900 -10.094 40.428 54.192 -99.200 -91.000 PHE 115 1.000 -1.922 37.324 51.210 -99.200 -91.000 HIS 116 0.900 -2.720 35.944 43.982 -99.200 -91.000 PHE 117 1.000 -6.013 34.943 47.166 -99.200 -91.000 HIS 121 0.900 -14.606 33.533 51.778 -99.200 -91.000 PHE 123 1.000 -7.411 31.174 56.903 -99.200 -91.000 TRP 129 1.040 0.966 24.305 67.358 -99.200 -91.000 TRP6 129 1.020 -0.678 23.857 68.989 -99.200 -91.000 TRP 130 1.040 0.844 29.558 60.958 -99.200 -91.000 TRP6 130 1.020 1.702 31.397 59.749 -99.200 -91.000 TYR 133 0.840 -4.182 38.278 66.282 -99.200 -91.000 TYR 138 0.840 -0.279 41.227 63.871 -99.200 -91.000 TYR 143 0.840 -11.605 33.454 65.706 -99.200 -91.000 TYR 150 0.840 -7.389 25.038 61.188 -99.200 -91.000 TYR 153 0.840 -18.196 30.976 59.258 -99.200 -91.000 HIS 154 0.900 -19.652 27.531 60.820 -99.200 -91.000 TRP 156 1.040 -11.622 30.572 61.682 -99.200 -91.000 TRP6 156 1.020 -11.599 30.382 59.319 -99.200 -91.000 PHE 172 1.000 8.316 37.691 67.212 -99.200 -91.000 TYR 173 0.840 11.275 39.846 77.082 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a45A1 GLY 1 HA2 0.03 -0.13 -0.02 -0.51 4.01 3.38 1a45A1 GLY 1 HA3 0.03 -0.01 0.03 -0.51 4.01 3.55 1a45A1 LYS 2 H 0.27 0.42 0.12 -0.55 8.42 8.67 1a45A1 LYS 2 HA 0.14 0.26 0.77 -0.75 4.32 4.73 1a45A1 LYS 2 HB2 0.03 0.11 -0.14 -0.04 1.87 1.83 1a45A1 LYS 2 HB3 0.02 -0.13 -0.02 -0.04 1.79 1.62 1a45A1 LYS 2 HG2 -0.07 -0.13 -0.21 -0.04 1.46 1.01 1a45A1 LYS 2 HG3 -0.07 0.08 -0.03 -0.04 1.46 1.39 1a45A1 LYS 2 HD2 -0.07 -0.03 -0.09 -0.04 1.69 1.45 1a45A1 LYS 2 HD3 -0.04 0.04 -0.06 -0.04 1.68 1.57 1a45A1 LYS 2 HE2 -0.02 0.03 -0.08 -0.04 2.99 2.88 1a45A1 LYS 2 HE3 -0.03 -0.05 -0.09 -0.04 2.99 2.79 1a45A1 ILE 3 H -0.22 0.59 0.28 -0.55 8.25 8.35 1a45A1 ILE 3 HA -0.36 0.15 0.94 -0.75 4.18 4.15 1a45A1 ILE 3 HB -1.47 0.03 -0.15 -0.04 1.89 0.25 1a45A1 ILE 3 HG12 -1.13 0.01 -0.21 -0.04 1.49 0.12 1a45A1 ILE 3 HG13 -0.70 0.04 -0.00 -0.04 1.21 0.50 1a45A1 ILE 3 HG23 -1.10 0.03 -0.10 -0.04 0.93 -0.28 1a45A1 ILE 3 HD13 -1.05 -0.01 -0.19 -0.04 0.88 -0.42 1a45A1 THR 4 H -0.40 0.74 0.37 -0.55 8.28 8.44 1a45A1 THR 4 HA -0.36 0.20 1.02 -0.75 4.39 4.50 1a45A1 THR 4 HB -0.13 -0.07 0.06 -0.04 4.32 4.14 1a45A1 THR 4 HG23 -0.56 0.01 -0.22 -0.04 1.22 0.41 1a45A1 PHE 5 H -0.23 0.55 0.23 -0.55 8.34 8.34 1a45A1 PHE 5 HA -0.34 0.19 1.03 -0.75 4.62 4.75 1a45A1 PHE 5 HB2 -0.88 -0.04 0.15 -0.04 3.15 2.33 1a45A1 PHE 5 HB3 -1.05 0.04 -0.04 -0.04 3.06 1.97 1a45A1 PHE 5 HD2 -0.26 0.16 -0.03 -0.04 7.28 7.11 1a45A1 PHE 5 HE2 -0.20 -0.01 -0.16 -0.04 7.38 6.97 1a45A1 PHE 5 HZ -0.18 -0.00 -0.18 -0.04 7.32 6.91 1a45A1 TYR 6 H 0.03 0.63 0.29 -0.55 8.29 8.68 1a45A1 TYR 6 HA 0.05 0.26 0.92 -0.75 4.56 5.03 1a45A1 TYR 6 HB2 0.02 -0.10 -0.12 -0.04 3.06 2.83 1a45A1 TYR 6 HB3 0.06 0.23 -0.05 -0.04 2.98 3.17 1a45A1 TYR 6 HD2 0.14 0.03 -0.47 -0.04 7.15 6.81 1a45A1 TYR 6 HE2 0.26 -0.02 -0.22 -0.04 6.85 6.83 1a45A1 GLU 7 H 0.12 0.55 0.27 -0.55 8.60 8.99 1a45A1 GLU 7 HA 0.13 0.44 0.64 -0.75 4.29 4.76 1a45A1 GLU 7 HB2 0.10 -0.18 0.30 -0.04 2.09 2.26 1a45A1 GLU 7 HB3 0.09 -0.07 0.11 -0.04 1.99 2.09 1a45A1 GLU 7 HG2 0.20 0.25 0.24 -0.04 2.34 2.99 1a45A1 GLU 7 HG3 0.13 0.16 0.17 -0.04 2.34 2.75 1a45A1 ASP 8 H 0.15 0.61 -0.02 -0.55 8.40 8.59 1a45A1 ASP 8 HA 0.07 0.14 0.95 -0.75 4.63 5.03 1a45A1 ASP 8 HB2 0.06 -0.06 -0.45 -0.04 2.71 2.22 1a45A1 ASP 8 HB3 0.04 0.05 -0.07 -0.04 2.70 2.68 1a45A1 ARG 9 H 0.03 0.06 0.12 -0.55 8.46 8.11 1a45A1 ARG 9 HA -0.05 0.40 0.44 -0.75 4.34 4.38 1a45A1 ARG 9 HB2 -0.02 -0.07 -0.02 -0.04 1.90 1.75 1a45A1 ARG 9 HB3 -0.05 0.10 0.25 -0.04 1.80 2.05 1a45A1 ARG 9 HG2 0.04 0.11 0.25 -0.04 1.67 2.03 1a45A1 ARG 9 HG3 0.03 -0.07 0.16 -0.04 1.67 1.75 1a45A1 ARG 9 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.20 1a45A1 ARG 9 HD3 -0.03 -0.01 0.09 -0.04 3.22 3.23 1a45A1 GLY 10 H -0.20 0.60 0.41 -0.55 8.43 8.69 1a45A1 GLY 10 HA2 -0.11 -0.04 0.38 -0.51 4.01 3.73 1a45A1 GLY 10 HA3 -0.03 0.06 0.46 -0.51 4.01 3.98 1a45A1 PHE 11 H -0.40 0.10 -0.25 -0.55 8.34 7.24 1a45A1 PHE 11 HA -0.72 -0.01 0.16 -0.75 4.62 3.29 1a45A1 PHE 11 HB2 -0.27 0.27 0.13 -0.04 3.15 3.24 1a45A1 PHE 11 HB3 -0.72 -0.04 0.08 -0.04 3.06 2.35 1a45A1 PHE 11 HD2 -0.24 0.06 -0.28 -0.04 7.28 6.79 1a45A1 PHE 11 HE2 0.02 0.03 -0.24 -0.04 7.38 7.14 1a45A1 PHE 11 HZ -0.01 -0.14 -0.27 -0.04 7.32 6.87 1a45A1 GLN 12 H -0.01 0.54 -0.16 -0.55 8.47 8.30 1a45A1 GLN 12 HA 0.06 0.22 0.79 -0.75 4.36 4.67 1a45A1 GLN 12 HB2 0.01 0.10 -0.31 -0.04 2.15 1.91 1a45A1 GLN 12 HB3 0.03 -0.04 -0.13 -0.04 2.02 1.84 1a45A1 GLN 12 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.35 1a45A1 GLN 12 HG3 0.04 -0.37 0.14 -0.04 2.39 2.16 1a45A1 GLN 12 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.91 1a45A1 GLN 12 HE22 0.02 0.00 -0.09 -0.04 7.69 7.58 1a45A1 GLY 13 H 0.06 0.13 0.11 -0.55 8.43 8.19 1a45A1 GLY 13 HA2 0.04 0.03 0.31 -0.51 4.01 3.89 1a45A1 GLY 13 HA3 0.08 0.02 0.62 -0.51 4.01 4.22 1a45A1 ARG 14 H 0.06 0.07 0.22 -0.55 8.46 8.25 1a45A1 ARG 14 HA -0.07 0.10 0.63 -0.75 4.34 4.25 1a45A1 ARG 14 HB2 0.08 -0.07 0.21 -0.04 1.90 2.07 1a45A1 ARG 14 HB3 0.07 0.14 0.08 -0.04 1.80 2.04 1a45A1 ARG 14 HG2 0.01 0.03 0.06 -0.04 1.67 1.73 1a45A1 ARG 14 HG3 0.03 -0.08 0.09 -0.04 1.67 1.66 1a45A1 ARG 14 HD2 0.05 0.11 0.06 -0.04 3.22 3.40 1a45A1 ARG 14 HD3 0.03 -0.01 0.04 -0.04 3.22 3.23 1a45A1 HIS 15 H -0.19 0.17 0.22 -0.55 8.41 8.06 1a45A1 HIS 15 HA -0.22 0.36 1.10 -0.75 4.63 5.12 1a45A1 HIS 15 HB2 -0.64 -0.01 -0.05 -0.04 3.26 2.52 1a45A1 HIS 15 HB3 -0.28 0.01 -0.18 -0.04 3.20 2.70 1a45A1 HIS 15 HD2 0.35 0.04 -0.10 -0.04 6.97 7.22 1a45A1 HIS 15 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 1a45A1 TYR 16 H -0.16 0.43 0.24 -0.55 8.29 8.25 1a45A1 TYR 16 HA -0.03 0.17 0.99 -0.75 4.56 4.94 1a45A1 TYR 16 HB2 0.07 0.06 -0.28 -0.04 3.06 2.87 1a45A1 TYR 16 HB3 -0.26 -0.05 0.04 -0.04 2.98 2.66 1a45A1 TYR 16 HD2 -0.07 -0.01 -0.09 -0.04 7.15 6.94 1a45A1 TYR 16 HE2 -0.45 -0.03 -0.07 -0.04 6.85 6.25 1a45A1 GLU 17 H -0.49 0.18 0.15 -0.55 8.60 7.89 1a45A1 GLU 17 HA -0.32 0.20 1.08 -0.75 4.29 4.50 1a45A1 GLU 17 HB2 -0.31 -0.05 0.07 -0.04 2.09 1.75 1a45A1 GLU 17 HB3 -0.29 -0.02 0.09 -0.04 1.99 1.73 1a45A1 GLU 17 HG2 -0.22 0.20 -0.00 -0.04 2.34 2.28 1a45A1 GLU 17 HG3 -0.23 -0.07 -0.10 -0.04 2.34 1.90 1a45A1 CYS 18 H -0.24 0.68 0.35 -0.55 8.50 8.75 1a45A1 CYS 18 HA -0.14 0.12 0.92 -0.75 4.58 4.73 1a45A1 CYS 18 HB2 0.09 0.01 -0.16 -0.04 2.97 2.87 1a45A1 CYS 18 HB3 -0.03 0.01 0.00 -0.04 2.97 2.91 1a45A1 SER 19 H 0.11 0.10 0.13 -0.55 8.46 8.26 1a45A1 SER 19 HA 0.29 0.32 0.96 -0.75 4.49 5.31 1a45A1 SER 19 HB2 0.10 0.07 0.18 -0.04 3.95 4.26 1a45A1 SER 19 HB3 0.05 -0.01 0.02 -0.04 3.93 3.95 1a45A1 SER 20 H 0.38 0.10 -0.02 -0.55 8.46 8.37 1a45A1 SER 20 HA 0.18 0.15 0.44 -0.75 4.49 4.51 1a45A1 SER 20 HB2 0.10 -0.20 0.22 -0.04 3.95 4.02 1a45A1 SER 20 HB3 0.09 0.20 -0.06 -0.04 3.93 4.13 1a45A1 ASP 21 H 0.13 0.12 0.15 -0.55 8.40 8.26 1a45A1 ASP 21 HA 0.34 0.17 0.59 -0.75 4.63 4.97 1a45A1 ASP 21 HB2 0.14 -0.02 0.13 -0.04 2.71 2.92 1a45A1 ASP 21 HB3 0.30 0.01 -0.01 -0.04 2.70 2.96 1a45A1 HIS 22 H 0.54 0.58 0.24 -0.55 8.41 9.23 1a45A1 HIS 22 HA 0.17 0.08 0.85 -0.75 4.63 4.98 1a45A1 HIS 22 HB2 0.23 0.07 -0.23 -0.04 3.26 3.29 1a45A1 HIS 22 HB3 0.15 -0.06 -0.00 -0.04 3.20 3.25 1a45A1 HIS 22 HD2 0.15 -0.06 -0.09 -0.04 6.97 6.92 1a45A1 HIS 22 HE1 0.35 -0.03 0.05 -0.04 7.75 8.08 1a45A1 SER 23 H 0.01 0.20 0.15 -0.55 8.46 8.28 1a45A1 SER 23 HA -0.79 0.04 0.49 -0.75 4.49 3.48 1a45A1 SER 23 HB2 -0.09 0.03 0.15 -0.04 3.95 4.00 1a45A1 SER 23 HB3 -0.25 -0.02 0.13 -0.04 3.93 3.75 1a45A1 ASN 24 H 0.20 0.20 -0.18 -0.55 8.53 8.20 1a45A1 ASN 24 HA -0.06 0.32 0.88 -0.75 4.76 5.14 1a45A1 ASN 24 HB2 -0.07 0.04 -0.16 -0.04 2.88 2.65 1a45A1 ASN 24 HB3 -0.00 -0.02 0.03 -0.04 2.79 2.76 1a45A1 ASN 24 HD21 -0.10 0.01 0.00 -0.04 7.03 6.90 1a45A1 ASN 24 HD22 -0.08 0.00 -0.01 -0.04 7.74 7.62 1a45A1 LEU 25 H -0.16 0.26 0.30 -0.55 8.37 8.23 1a45A1 LEU 25 HA -0.08 0.17 0.82 -0.75 4.35 4.51 1a45A1 LEU 25 HB2 -0.38 0.01 -0.15 -0.04 1.64 1.08 1a45A1 LEU 25 HB3 -0.84 0.01 0.00 -0.04 1.64 0.77 1a45A1 LEU 25 HG -0.15 0.00 -0.44 -0.04 1.64 1.01 1a45A1 LEU 25 HD13 -0.17 -0.01 -0.42 -0.04 0.93 0.28 1a45A1 LEU 25 HD23 -0.30 -0.00 -0.07 -0.04 0.89 0.48 1a45A1 GLN 26 H -0.24 -0.01 0.22 -0.55 8.47 7.88 1a45A1 GLN 26 HA -0.39 0.33 0.40 -0.75 4.36 3.95 1a45A1 GLN 26 HB2 -0.17 0.02 0.08 -0.04 2.15 2.04 1a45A1 GLN 26 HB3 -0.19 0.03 0.17 -0.04 2.02 1.98 1a45A1 GLN 26 HG2 -0.16 -0.12 0.17 -0.04 2.40 2.25 1a45A1 GLN 26 HG3 -0.17 0.04 -0.07 -0.04 2.39 2.15 1a45A1 GLN 26 HE21 -0.07 -0.00 0.00 -0.04 6.97 6.86 1a45A1 GLN 26 HE22 -0.10 0.01 -0.04 -0.04 7.69 7.51 1a45A1 PRO 27 HA -0.28 0.12 0.62 -0.51 4.44 4.40 1a45A1 PRO 27 HB2 -0.98 0.04 -0.11 -0.04 2.28 1.20 1a45A1 PRO 27 HB3 -0.36 0.01 0.05 -0.04 2.02 1.67 1a45A1 PRO 27 HG2 -0.29 0.03 -0.08 -0.04 2.03 1.65 1a45A1 PRO 27 HG3 -0.24 0.03 -0.10 -0.04 2.03 1.68 1a45A1 PRO 27 HD2 -0.45 0.15 -0.41 -0.04 3.68 2.92 1a45A1 PRO 27 HD3 -0.25 -0.08 -0.16 -0.04 3.65 3.12 1a45A1 TYR 28 H -0.44 0.60 -0.14 -0.55 8.29 7.75 1a45A1 TYR 28 HA -0.14 0.14 0.83 -0.75 4.56 4.64 1a45A1 TYR 28 HB2 -0.62 0.09 0.11 -0.04 3.06 2.60 1a45A1 TYR 28 HB3 -0.64 -0.06 -0.01 -0.04 2.98 2.23 1a45A1 TYR 28 HD2 -0.40 0.03 0.03 -0.04 7.15 6.77 1a45A1 TYR 28 HE2 -0.01 0.05 -0.01 -0.04 6.85 6.84 1a45A1 PHE 29 H -0.42 0.46 0.11 -0.55 8.34 7.93 1a45A1 PHE 29 HA -0.03 0.09 0.64 -0.75 4.62 4.57 1a45A1 PHE 29 HB2 0.01 -0.03 0.03 -0.04 3.15 3.12 1a45A1 PHE 29 HB3 0.02 0.08 -0.28 -0.04 3.06 2.83 1a45A1 PHE 29 HD2 -0.12 -0.04 -0.31 -0.04 7.28 6.77 1a45A1 PHE 29 HE2 -0.37 -0.01 -0.14 -0.04 7.38 6.81 1a45A1 PHE 29 HZ -1.28 -0.01 -0.15 -0.04 7.32 5.83 1a45A1 SER 30 H 0.10 0.11 0.13 -0.55 8.46 8.25 1a45A1 SER 30 HA -0.12 0.23 0.94 -0.75 4.49 4.78 1a45A1 SER 30 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 1a45A1 SER 30 HB3 -0.04 0.06 0.04 -0.04 3.93 3.94 1a45A1 ARG 31 H 0.24 0.17 0.00 -0.55 8.46 8.33 1a45A1 ARG 31 HA 0.09 0.23 0.56 -0.75 4.34 4.47 1a45A1 ARG 31 HB2 0.05 0.03 0.05 -0.04 1.90 1.99 1a45A1 ARG 31 HB3 0.03 0.09 0.11 -0.04 1.80 1.99 1a45A1 ARG 31 HG2 0.06 -0.19 -0.31 -0.04 1.67 1.19 1a45A1 ARG 31 HG3 0.09 0.00 0.06 -0.04 1.67 1.77 1a45A1 ARG 31 HD2 0.04 0.03 -0.01 -0.04 3.22 3.23 1a45A1 ARG 31 HD3 0.02 0.04 -0.06 -0.04 3.22 3.18 1a45A1 CYS 32 H 0.15 0.65 0.20 -0.55 8.50 8.95 1a45A1 CYS 32 HA 0.19 0.28 0.90 -0.75 4.58 5.19 1a45A1 CYS 32 HB2 0.44 -0.01 -0.11 -0.04 2.97 3.25 1a45A1 CYS 32 HB3 0.31 -0.01 0.01 -0.04 2.97 3.25 1a45A1 ASN 33 H 0.16 0.61 0.05 -0.55 8.53 8.81 1a45A1 ASN 33 HA 0.16 0.08 0.80 -0.75 4.76 5.05 1a45A1 ASN 33 HB2 0.09 0.16 -0.25 -0.04 2.88 2.84 1a45A1 ASN 33 HB3 0.09 -0.16 0.15 -0.04 2.79 2.83 1a45A1 ASN 33 HD21 0.02 -0.09 -0.04 -0.04 7.03 6.88 1a45A1 ASN 33 HD22 0.07 0.44 -0.05 -0.04 7.74 8.16 1a45A1 SER 34 H 0.27 0.37 -0.05 -0.55 8.46 8.50 1a45A1 SER 34 HA 0.14 0.10 0.17 -0.75 4.49 4.15 1a45A1 SER 34 HB2 0.03 0.15 -0.39 -0.04 3.95 3.70 1a45A1 SER 34 HB3 -0.14 -0.02 -0.08 -0.04 3.93 3.66 1a45A1 ILE 35 H 0.19 0.53 0.22 -0.55 8.25 8.63 1a45A1 ILE 35 HA 0.05 0.20 0.74 -0.75 4.18 4.43 1a45A1 ILE 35 HB -0.27 -0.08 -0.15 -0.04 1.89 1.35 1a45A1 ILE 35 HG12 -0.62 0.06 0.18 -0.04 1.49 1.07 1a45A1 ILE 35 HG13 -0.17 0.00 -0.37 -0.04 1.21 0.63 1a45A1 ILE 35 HG23 -0.47 0.02 -0.32 -0.04 0.93 0.12 1a45A1 ILE 35 HD13 -0.83 -0.01 -0.17 -0.04 0.88 -0.17 1a45A1 ARG 36 H 0.01 0.57 0.28 -0.55 8.46 8.77 1a45A1 ARG 36 HA 0.28 0.15 1.00 -0.75 4.34 5.02 1a45A1 ARG 36 HB2 0.35 -0.02 0.02 -0.04 1.90 2.21 1a45A1 ARG 36 HB3 0.03 -0.02 -0.02 -0.04 1.80 1.75 1a45A1 ARG 36 HG2 -0.07 0.04 -0.02 -0.04 1.67 1.58 1a45A1 ARG 36 HG3 0.10 -0.03 -0.02 -0.04 1.67 1.68 1a45A1 ARG 36 HD2 -0.06 0.00 -0.10 -0.04 3.22 3.02 1a45A1 ARG 36 HD3 -0.13 0.00 -0.08 -0.04 3.22 2.97 1a45A1 VAL 37 H 0.10 0.61 0.23 -0.55 8.24 8.63 1a45A1 VAL 37 HA -0.13 0.18 1.08 -0.75 4.13 4.49 1a45A1 VAL 37 HB 0.09 0.12 -0.05 -0.04 2.12 2.24 1a45A1 VAL 37 HG13 0.11 -0.02 -0.28 -0.04 0.97 0.73 1a45A1 VAL 37 HG23 -0.15 -0.02 -0.26 -0.04 0.95 0.47 1a45A1 ASP 38 H -0.05 0.42 0.09 -0.55 8.40 8.32 1a45A1 ASP 38 HA -0.08 0.08 0.64 -0.75 4.63 4.52 1a45A1 ASP 38 HB2 -0.04 0.04 0.02 -0.04 2.71 2.70 1a45A1 ASP 38 HB3 -0.05 -0.01 0.02 -0.04 2.70 2.62 1a45A1 SER 39 H 0.08 0.38 0.03 -0.55 8.46 8.40 1a45A1 SER 39 HA -0.01 0.00 0.43 -0.75 4.49 4.16 1a45A1 SER 39 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 1a45A1 SER 39 HB3 -0.01 0.21 0.08 -0.04 3.93 4.17 1a45A1 GLY 40 H -0.03 0.05 0.08 -0.55 8.43 7.98 1a45A1 GLY 40 HA2 -0.17 0.01 0.35 -0.51 4.01 3.69 1a45A1 GLY 40 HA3 -0.20 0.20 0.62 -0.51 4.01 4.13 1a45A1 CYS 41 H -0.33 0.26 0.17 -0.55 8.50 8.05 1a45A1 CYS 41 HA -0.16 0.31 0.95 -0.75 4.58 4.92 1a45A1 CYS 41 HB2 -0.08 0.03 0.07 -0.04 2.97 2.95 1a45A1 CYS 41 HB3 0.13 0.05 -0.03 -0.04 2.97 3.07 1a45A1 TRP 42 H 0.07 0.68 0.29 -0.55 7.97 8.47 1a45A1 TRP 42 HA -0.02 0.26 1.10 -0.75 4.62 5.21 1a45A1 TRP 42 HB2 -0.13 -0.04 -0.08 -0.04 3.23 2.94 1a45A1 TRP 42 HB3 -0.01 0.03 -0.05 -0.04 3.23 3.16 1a45A1 TRP 42 HD1 -0.15 0.09 -0.42 -0.04 7.22 6.70 1a45A1 TRP 42 HE1 -0.09 0.23 -0.23 -0.04 10.20 10.07 1a45A1 TRP 42 HE3 0.08 -0.03 -0.41 -0.04 7.59 7.20 1a45A1 TRP 42 HZ2 -0.04 0.01 -0.56 -0.04 7.44 6.81 1a45A1 TRP 42 HZ3 0.11 0.23 -0.41 -0.04 7.13 7.02 1a45A1 TRP 42 HH2 0.03 -0.09 -0.73 -0.04 7.19 6.35 1a45A1 MET 43 H 0.33 0.51 0.34 -0.55 8.47 9.10 1a45A1 MET 43 HA 0.16 0.28 0.82 -0.75 4.52 5.03 1a45A1 MET 43 HB2 0.24 -0.01 -0.08 -0.04 2.15 2.26 1a45A1 MET 43 HB3 0.33 -0.07 0.04 -0.04 2.03 2.29 1a45A1 MET 43 HG2 0.20 -0.01 -0.09 -0.04 2.63 2.69 1a45A1 MET 43 HG3 -0.27 0.03 -0.06 -0.04 2.56 2.22 1a45A1 MET 43 HE3 0.32 0.06 -0.13 -0.04 2.10 2.30 1a45A1 LEU 44 H -0.01 0.44 0.33 -0.55 8.37 8.59 1a45A1 LEU 44 HA 0.26 0.20 1.03 -0.75 4.35 5.09 1a45A1 LEU 44 HB2 0.08 -0.01 0.02 -0.04 1.64 1.69 1a45A1 LEU 44 HB3 0.14 0.03 0.05 -0.04 1.64 1.82 1a45A1 LEU 44 HG -0.16 -0.02 -0.14 -0.04 1.64 1.28 1a45A1 LEU 44 HD13 0.19 0.05 -0.13 -0.04 0.93 1.00 1a45A1 LEU 44 HD23 -0.11 -0.05 -0.39 -0.04 0.89 0.30 1a45A1 TYR 45 H 0.39 0.54 0.28 -0.55 8.29 8.95 1a45A1 TYR 45 HA 0.17 0.55 1.01 -0.75 4.56 5.54 1a45A1 TYR 45 HB2 0.20 -0.08 -0.02 -0.04 3.06 3.11 1a45A1 TYR 45 HB3 0.16 0.29 -0.12 -0.04 2.98 3.27 1a45A1 TYR 45 HD2 0.25 0.10 -0.52 -0.04 7.15 6.93 1a45A1 TYR 45 HE2 0.18 -0.01 -0.22 -0.04 6.85 6.76 1a45A1 GLU 46 H 0.23 0.47 0.17 -0.55 8.60 8.93 1a45A1 GLU 46 HA 0.21 0.17 0.32 -0.75 4.29 4.22 1a45A1 GLU 46 HB2 0.25 0.03 0.15 -0.04 2.09 2.48 1a45A1 GLU 46 HB3 0.16 -0.02 0.16 -0.04 1.99 2.26 1a45A1 GLU 46 HG2 0.11 -0.05 0.02 -0.04 2.34 2.38 1a45A1 GLU 46 HG3 0.15 -0.05 0.03 -0.04 2.34 2.43 1a45A1 GLN 47 H 0.19 0.43 -0.09 -0.55 8.47 8.46 1a45A1 GLN 47 HA 0.04 0.17 0.84 -0.75 4.36 4.66 1a45A1 GLN 47 HB2 0.09 0.03 -0.19 -0.04 2.15 2.04 1a45A1 GLN 47 HB3 0.03 0.11 0.05 -0.04 2.02 2.17 1a45A1 GLN 47 HG2 0.03 0.00 -0.03 -0.04 2.40 2.37 1a45A1 GLN 47 HG3 0.06 -0.01 -0.31 -0.04 2.39 2.09 1a45A1 GLN 47 HE21 0.06 -0.03 -0.04 -0.04 6.97 6.92 1a45A1 GLN 47 HE22 0.04 0.02 -0.04 -0.04 7.69 7.67 1a45A1 PRO 48 HA -0.10 0.22 0.53 -0.51 4.44 4.59 1a45A1 PRO 48 HB2 -0.10 0.05 0.08 -0.04 2.28 2.27 1a45A1 PRO 48 HB3 -0.08 -0.04 0.23 -0.04 2.02 2.08 1a45A1 PRO 48 HG2 -0.04 0.03 0.05 -0.04 2.03 2.03 1a45A1 PRO 48 HG3 -0.05 0.03 0.09 -0.04 2.03 2.05 1a45A1 PRO 48 HD2 -0.01 0.08 0.22 -0.04 3.68 3.94 1a45A1 PRO 48 HD3 -0.04 0.12 0.16 -0.04 3.65 3.86 1a45A1 ASN 49 H -0.34 0.75 0.40 -0.55 8.53 8.79 1a45A1 ASN 49 HA -0.57 -0.02 0.38 -0.75 4.76 3.80 1a45A1 ASN 49 HB2 -0.10 0.20 -0.07 -0.04 2.88 2.88 1a45A1 ASN 49 HB3 -0.09 0.00 0.22 -0.04 2.79 2.88 1a45A1 ASN 49 HD21 -0.06 -0.02 -0.02 -0.04 7.03 6.89 1a45A1 ASN 49 HD22 -0.05 0.02 -0.03 -0.04 7.74 7.64 1a45A1 PHE 50 H -0.37 0.10 -0.17 -0.55 8.34 7.35 1a45A1 PHE 50 HA -0.80 0.01 0.11 -0.75 4.62 3.19 1a45A1 PHE 50 HB2 -0.26 0.20 0.01 -0.04 3.15 3.05 1a45A1 PHE 50 HB3 -0.89 -0.01 0.02 -0.04 3.06 2.15 1a45A1 PHE 50 HD2 -0.09 0.05 -0.22 -0.04 7.28 6.99 1a45A1 PHE 50 HE2 0.09 0.10 -0.09 -0.04 7.38 7.43 1a45A1 PHE 50 HZ 0.07 -0.09 -0.16 -0.04 7.32 7.10 1a45A1 GLN 51 H 0.03 0.15 -0.54 -0.55 8.47 7.57 1a45A1 GLN 51 HA 0.15 0.27 0.83 -0.75 4.36 4.85 1a45A1 GLN 51 HB2 0.06 0.02 -0.09 -0.04 2.15 2.09 1a45A1 GLN 51 HB3 0.09 -0.12 0.06 -0.04 2.02 2.01 1a45A1 GLN 51 HG2 0.01 0.14 -0.27 -0.04 2.40 2.24 1a45A1 GLN 51 HG3 0.03 -0.06 -0.05 -0.04 2.39 2.26 1a45A1 GLN 51 HE21 0.08 -0.05 -0.04 -0.04 6.97 6.92 1a45A1 GLN 51 HE22 0.06 0.19 -0.20 -0.04 7.69 7.70 1a45A1 GLY 52 H 0.16 0.11 0.12 -0.55 8.43 8.27 1a45A1 GLY 52 HA2 0.14 0.01 0.34 -0.51 4.01 3.99 1a45A1 GLY 52 HA3 0.15 0.02 0.52 -0.51 4.01 4.18 1a45A1 PRO 53 HA -0.07 0.05 0.56 -0.51 4.44 4.48 1a45A1 PRO 53 HB2 0.11 -0.02 0.12 -0.04 2.28 2.45 1a45A1 PRO 53 HB3 -0.09 0.07 0.13 -0.04 2.02 2.08 1a45A1 PRO 53 HG2 0.13 0.01 0.12 -0.04 2.03 2.25 1a45A1 PRO 53 HG3 0.08 0.05 0.12 -0.04 2.03 2.24 1a45A1 PRO 53 HD2 0.13 0.05 0.27 -0.04 3.68 4.09 1a45A1 PRO 53 HD3 0.11 0.09 0.23 -0.04 3.65 4.03 1a45A1 GLN 54 H -0.33 0.17 0.32 -0.55 8.47 8.08 1a45A1 GLN 54 HA -0.56 0.46 0.91 -0.75 4.36 4.42 1a45A1 GLN 54 HB2 -0.22 0.09 -0.03 -0.04 2.15 1.95 1a45A1 GLN 54 HB3 -0.34 -0.10 -0.00 -0.04 2.02 1.54 1a45A1 GLN 54 HG2 0.07 0.09 -0.15 -0.04 2.40 2.37 1a45A1 GLN 54 HG3 0.05 0.01 0.13 -0.04 2.39 2.53 1a45A1 GLN 54 HE21 0.34 0.06 0.09 -0.04 6.97 7.41 1a45A1 GLN 54 HE22 0.34 0.06 0.07 -0.04 7.69 8.12 1a45A1 TYR 55 H -0.18 0.23 0.29 -0.55 8.29 8.08 1a45A1 TYR 55 HA 0.07 0.13 0.82 -0.75 4.56 4.82 1a45A1 TYR 55 HB2 -0.12 -0.11 -0.04 -0.04 3.06 2.75 1a45A1 TYR 55 HB3 0.10 0.13 -0.08 -0.04 2.98 3.09 1a45A1 TYR 55 HD2 0.16 0.08 -0.19 -0.04 7.15 7.16 1a45A1 TYR 55 HE2 0.17 0.07 -0.10 -0.04 6.85 6.95 1a45A1 PHE 56 H 0.29 0.18 0.11 -0.55 8.34 8.37 1a45A1 PHE 56 HA 0.05 0.36 0.84 -0.75 4.62 5.12 1a45A1 PHE 56 HB2 0.02 -0.06 -0.00 -0.04 3.15 3.07 1a45A1 PHE 56 HB3 0.11 0.00 0.09 -0.04 3.06 3.22 1a45A1 PHE 56 HD2 0.08 0.05 -0.10 -0.04 7.28 7.26 1a45A1 PHE 56 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.20 1a45A1 PHE 56 HZ -0.09 -0.02 -0.10 -0.04 7.32 7.07 1a45A1 LEU 57 H -0.21 0.56 0.31 -0.55 8.37 8.48 1a45A1 LEU 57 HA -0.19 0.17 0.73 -0.75 4.35 4.31 1a45A1 LEU 57 HB2 -0.25 -0.03 -0.12 -0.04 1.64 1.19 1a45A1 LEU 57 HB3 -0.25 0.06 -0.14 -0.04 1.64 1.27 1a45A1 LEU 57 HG -0.40 0.06 -0.03 -0.04 1.64 1.23 1a45A1 LEU 57 HD13 -0.53 0.00 -0.45 -0.04 0.93 -0.09 1a45A1 LEU 57 HD23 -1.06 -0.01 -0.20 -0.04 0.89 -0.42 1a45A1 ARG 58 H 0.01 0.24 0.08 -0.55 8.46 8.24 1a45A1 ARG 58 HA -0.06 0.31 0.80 -0.75 4.34 4.64 1a45A1 ARG 58 HB2 0.00 0.09 -0.02 -0.04 1.90 1.93 1a45A1 ARG 58 HB3 -0.02 -0.18 0.12 -0.04 1.80 1.68 1a45A1 ARG 58 HG2 -0.50 0.06 -0.16 -0.04 1.67 1.03 1a45A1 ARG 58 HG3 -0.74 -0.03 -0.37 -0.04 1.67 0.49 1a45A1 ARG 58 HD2 -0.04 -0.15 -0.05 -0.04 3.22 2.93 1a45A1 ARG 58 HD3 0.20 0.05 -0.06 -0.04 3.22 3.37 1a45A1 ARG 59 H 0.03 0.01 0.05 -0.55 8.46 8.00 1a45A1 ARG 59 HA -0.02 0.27 0.36 -0.75 4.34 4.19 1a45A1 ARG 59 HB2 -0.04 -0.12 0.07 -0.04 1.90 1.77 1a45A1 ARG 59 HB3 -0.09 -0.00 0.03 -0.04 1.80 1.69 1a45A1 ARG 59 HG2 -0.62 -0.03 -0.03 -0.04 1.67 0.96 1a45A1 ARG 59 HG3 -0.19 0.13 -0.08 -0.04 1.67 1.49 1a45A1 ARG 59 HD2 -0.34 -0.08 -0.01 -0.04 3.22 2.75 1a45A1 ARG 59 HD3 -0.27 0.08 0.02 -0.04 3.22 3.01 1a45A1 GLY 60 H -0.03 0.43 0.38 -0.55 8.43 8.66 1a45A1 GLY 60 HA2 -0.05 -0.03 0.35 -0.51 4.01 3.76 1a45A1 GLY 60 HA3 -0.14 0.17 0.64 -0.51 4.01 4.16 1a45A1 ASP 61 H -0.17 0.21 0.20 -0.55 8.40 8.09 1a45A1 ASP 61 HA 0.18 0.15 1.03 -0.75 4.63 5.24 1a45A1 ASP 61 HB2 0.03 -0.01 0.15 -0.04 2.71 2.84 1a45A1 ASP 61 HB3 0.39 0.01 -0.03 -0.04 2.70 3.03 1a45A1 TYR 62 H 0.48 0.65 0.25 -0.55 8.29 9.12 1a45A1 TYR 62 HA 0.10 0.22 1.00 -0.75 4.56 5.12 1a45A1 TYR 62 HB2 0.32 -0.07 0.14 -0.04 3.06 3.41 1a45A1 TYR 62 HB3 0.30 -0.02 -0.05 -0.04 2.98 3.17 1a45A1 TYR 62 HD2 0.19 0.07 -0.18 -0.04 7.15 7.18 1a45A1 TYR 62 HE2 0.09 0.15 -0.13 -0.04 6.85 6.92 1a45A1 PRO 63 HA -0.72 0.02 0.60 -0.51 4.44 3.83 1a45A1 PRO 63 HB2 -0.08 0.04 0.06 -0.04 2.28 2.25 1a45A1 PRO 63 HB3 -0.09 0.02 0.14 -0.04 2.02 2.05 1a45A1 PRO 63 HG2 0.03 0.07 0.07 -0.04 2.03 2.15 1a45A1 PRO 63 HG3 0.16 0.05 -0.03 -0.04 2.03 2.17 1a45A1 PRO 63 HD2 -0.01 0.07 0.26 -0.04 3.68 3.95 1a45A1 PRO 63 HD3 0.04 0.43 0.11 -0.04 3.65 4.18 1a45A1 ASP 64 H -0.05 0.20 -0.09 -0.55 8.40 7.91 1a45A1 ASP 64 HA -0.08 0.33 0.88 -0.75 4.63 5.01 1a45A1 ASP 64 HB2 -0.11 0.10 -0.09 -0.04 2.71 2.57 1a45A1 ASP 64 HB3 -0.13 0.00 0.04 -0.04 2.70 2.57 1a45A1 TYR 65 H -0.05 0.27 0.06 -0.55 8.29 8.02 1a45A1 TYR 65 HA -2.06 0.09 0.10 -0.75 4.56 1.94 1a45A1 TYR 65 HB2 -0.75 0.10 0.08 -0.04 3.06 2.45 1a45A1 TYR 65 HB3 -0.27 0.04 0.10 -0.04 2.98 2.81 1a45A1 TYR 65 HD2 -0.29 -0.06 -0.04 -0.04 7.15 6.71 1a45A1 TYR 65 HE2 -0.09 0.08 -0.30 -0.04 6.85 6.50 1a45A1 GLN 66 H -0.57 0.10 -0.64 -0.55 8.47 6.80 1a45A1 GLN 66 HA -0.55 0.18 0.68 -0.75 4.36 3.92 1a45A1 GLN 66 HB2 -0.48 -0.05 0.01 -0.04 2.15 1.59 1a45A1 GLN 66 HB3 -0.26 0.04 -0.04 -0.04 2.02 1.72 1a45A1 GLN 66 HG2 -0.25 -0.00 -0.00 -0.04 2.40 2.10 1a45A1 GLN 66 HG3 -0.23 0.01 0.07 -0.04 2.39 2.21 1a45A1 GLN 66 HE21 -0.41 0.06 -0.08 -0.04 6.97 6.50 1a45A1 GLN 66 HE22 -0.35 -0.05 -0.04 -0.04 7.69 7.21 1a45A1 GLN 67 H -0.35 0.54 0.04 -0.55 8.47 8.16 1a45A1 GLN 67 HA 0.02 0.08 0.37 -0.75 4.36 4.08 1a45A1 GLN 67 HB2 0.13 0.26 0.19 -0.04 2.15 2.69 1a45A1 GLN 67 HB3 0.72 0.04 -0.03 -0.04 2.02 2.71 1a45A1 GLN 67 HG2 0.06 0.05 0.16 -0.04 2.40 2.64 1a45A1 GLN 67 HG3 0.06 0.04 0.12 -0.04 2.39 2.57 1a45A1 GLN 67 HE21 -0.07 -0.03 0.01 -0.04 6.97 6.84 1a45A1 GLN 67 HE22 -0.03 0.06 0.01 -0.04 7.69 7.69 1a45A1 TRP 68 H -0.47 0.05 -0.66 -0.55 7.97 6.34 1a45A1 TRP 68 HA 0.10 0.25 0.74 -0.75 4.62 4.95 1a45A1 TRP 68 HB2 -0.05 0.09 0.04 -0.04 3.23 3.26 1a45A1 TRP 68 HB3 -0.29 -0.02 -0.19 -0.04 3.23 2.70 1a45A1 TRP 68 HD1 -0.31 0.03 -0.32 -0.04 7.22 6.57 1a45A1 TRP 68 HE1 -0.56 0.01 -0.10 -0.04 10.20 9.51 1a45A1 TRP 68 HE3 -0.37 0.00 -0.26 -0.04 7.59 6.92 1a45A1 TRP 68 HZ2 -0.06 0.11 -0.10 -0.04 7.44 7.35 1a45A1 TRP 68 HZ3 -0.04 -0.06 -0.35 -0.04 7.13 6.64 1a45A1 TRP 68 HH2 0.01 -0.03 -0.39 -0.04 7.19 6.74 1a45A1 MET 69 H -0.14 0.35 -0.26 -0.55 8.47 7.88 1a45A1 MET 69 HA -0.04 0.05 0.31 -0.75 4.52 4.08 1a45A1 MET 69 HB2 0.29 0.26 0.02 -0.04 2.15 2.68 1a45A1 MET 69 HB3 0.17 -0.09 0.19 -0.04 2.03 2.26 1a45A1 MET 69 HG2 0.08 -0.03 0.00 -0.04 2.63 2.64 1a45A1 MET 69 HG3 0.15 -0.01 -0.27 -0.04 2.56 2.40 1a45A1 MET 69 HE3 0.25 0.03 -0.02 -0.04 2.10 2.31 1a45A1 GLY 70 H -0.59 0.21 0.01 -0.55 8.43 7.51 1a45A1 GLY 70 HA2 -0.17 0.03 0.38 -0.51 4.01 3.74 1a45A1 GLY 70 HA3 -0.12 0.13 0.31 -0.51 4.01 3.82 1a45A1 LEU 71 H 0.29 0.14 0.22 -0.55 8.37 8.47 1a45A1 LEU 71 HA 0.15 0.08 0.52 -0.75 4.35 4.35 1a45A1 LEU 71 HB2 0.25 -0.03 0.13 -0.04 1.64 1.95 1a45A1 LEU 71 HB3 0.15 -0.03 0.04 -0.04 1.64 1.76 1a45A1 LEU 71 HG 0.15 -0.01 0.07 -0.04 1.64 1.81 1a45A1 LEU 71 HD13 0.33 0.04 0.08 -0.04 0.93 1.34 1a45A1 LEU 71 HD23 0.14 -0.02 0.05 -0.04 0.89 1.02 1a45A1 ASN 72 H 0.11 0.20 -0.02 -0.55 8.53 8.28 1a45A1 ASN 72 HA -0.02 0.13 0.31 -0.75 4.76 4.44 1a45A1 ASN 72 HB2 -0.04 -0.10 0.18 -0.04 2.88 2.87 1a45A1 ASN 72 HB3 0.05 0.17 -0.01 -0.04 2.79 2.95 1a45A1 ASN 72 HD21 0.09 0.03 -0.04 -0.04 7.03 7.06 1a45A1 ASN 72 HD22 0.08 0.06 -0.13 -0.04 7.74 7.71 1a45A1 ASP 73 H -0.23 0.14 0.08 -0.55 8.40 7.84 1a45A1 ASP 73 HA -0.28 0.36 0.94 -0.75 4.63 4.90 1a45A1 ASP 73 HB2 -0.12 0.01 0.05 -0.04 2.71 2.61 1a45A1 ASP 73 HB3 -0.54 -0.03 -0.02 -0.04 2.70 2.08 1a45A1 SER 74 H 0.02 0.09 -0.26 -0.55 8.46 7.76 1a45A1 SER 74 HA 0.04 0.16 0.85 -0.75 4.49 4.78 1a45A1 SER 74 HB2 0.08 -0.05 0.11 -0.04 3.95 4.04 1a45A1 SER 74 HB3 0.04 0.17 0.06 -0.04 3.93 4.16 1a45A1 ILE 75 H 0.04 0.26 -0.06 -0.55 8.25 7.95 1a45A1 ILE 75 HA 0.15 0.29 0.54 -0.75 4.18 4.41 1a45A1 ILE 75 HB 0.28 -0.06 0.02 -0.04 1.89 2.10 1a45A1 ILE 75 HG12 0.20 -0.06 -0.71 -0.04 1.49 0.87 1a45A1 ILE 75 HG13 0.17 -0.04 -0.18 -0.04 1.21 1.12 1a45A1 ILE 75 HG23 0.25 -0.02 -0.12 -0.04 0.93 1.00 1a45A1 ILE 75 HD13 0.05 0.03 -0.10 -0.04 0.88 0.81 1a45A1 ARG 76 H 0.08 0.55 -0.05 -0.55 8.46 8.49 1a45A1 ARG 76 HA -0.22 0.16 0.95 -0.75 4.34 4.47 1a45A1 ARG 76 HB2 -0.01 0.01 -0.36 -0.04 1.90 1.50 1a45A1 ARG 76 HB3 -0.10 -0.20 0.11 -0.04 1.80 1.57 1a45A1 ARG 76 HG2 -0.17 0.06 -0.12 -0.04 1.67 1.40 1a45A1 ARG 76 HG3 -0.04 0.16 -0.18 -0.04 1.67 1.57 1a45A1 ARG 76 HD2 -0.10 -0.11 0.07 -0.04 3.22 3.04 1a45A1 ARG 76 HD3 -0.07 0.03 0.03 -0.04 3.22 3.17 1a45A1 SER 77 H 0.15 0.35 0.09 -0.55 8.46 8.51 1a45A1 SER 77 HA 0.12 0.15 0.30 -0.75 4.49 4.31 1a45A1 SER 77 HB2 -0.00 0.05 0.16 -0.04 3.95 4.12 1a45A1 SER 77 HB3 -0.10 0.11 0.06 -0.04 3.93 3.96 1a45A1 CYS 78 H 0.50 0.47 0.27 -0.55 8.50 9.19 1a45A1 CYS 78 HA 0.55 0.25 0.81 -0.75 4.58 5.45 1a45A1 CYS 78 HB2 0.47 0.07 0.07 -0.04 2.97 3.54 1a45A1 CYS 78 HB3 0.35 -0.00 -0.23 -0.04 2.97 3.04 1a45A1 ARG 79 H 0.48 0.63 0.31 -0.55 8.46 9.32 1a45A1 ARG 79 HA 0.16 0.04 0.82 -0.75 4.34 4.61 1a45A1 ARG 79 HB2 0.21 -0.03 -0.00 -0.04 1.90 2.04 1a45A1 ARG 79 HB3 -0.02 0.10 -0.15 -0.04 1.80 1.69 1a45A1 ARG 79 HG2 -0.79 0.01 -0.08 -0.04 1.67 0.77 1a45A1 ARG 79 HG3 -0.24 -0.04 -0.34 -0.04 1.67 1.01 1a45A1 ARG 79 HD2 -0.73 0.03 -0.11 -0.04 3.22 2.37 1a45A1 ARG 79 HD3 0.07 0.00 -0.12 -0.04 3.22 3.13 1a45A1 LEU 80 H -0.12 0.10 0.02 -0.55 8.37 7.82 1a45A1 LEU 80 HA -1.07 0.18 0.62 -0.75 4.35 3.34 1a45A1 LEU 80 HB2 -0.61 -0.10 -0.11 -0.04 1.64 0.78 1a45A1 LEU 80 HB3 -0.45 -0.04 0.03 -0.04 1.64 1.15 1a45A1 LEU 80 HG -2.03 0.01 -0.17 -0.04 1.64 -0.59 1a45A1 LEU 80 HD13 -0.32 0.05 -0.04 -0.04 0.93 0.58 1a45A1 LEU 80 HD23 -0.80 0.02 -0.07 -0.04 0.89 -0.00 1a45A1 ILE 81 H -0.52 0.67 0.31 -0.55 8.25 8.16 1a45A1 ILE 81 HA -0.99 0.07 0.63 -0.75 4.18 3.13 1a45A1 ILE 81 HB -0.27 -0.02 0.10 -0.04 1.89 1.66 1a45A1 ILE 81 HG12 -0.03 -0.03 -0.16 -0.04 1.49 1.23 1a45A1 ILE 81 HG13 -0.10 0.04 -0.18 -0.04 1.21 0.92 1a45A1 ILE 81 HG23 -0.49 0.02 -0.06 -0.04 0.93 0.36 1a45A1 ILE 81 HD13 0.26 -0.03 -0.29 -0.04 0.88 0.78 1a45A1 PRO 82 HA -0.32 0.05 0.40 -0.51 4.44 4.07 1a45A1 PRO 82 HB2 -0.19 0.07 -0.01 -0.04 2.28 2.11 1a45A1 PRO 82 HB3 -0.25 0.02 0.10 -0.04 2.02 1.85 1a45A1 PRO 82 HG2 -0.92 -0.02 -0.05 -0.04 2.03 1.00 1a45A1 PRO 82 HG3 -0.32 0.03 0.04 -0.04 2.03 1.75 1a45A1 PRO 82 HD2 -2.33 0.04 0.23 -0.04 3.68 1.57 1a45A1 PRO 82 HD3 -0.86 0.23 0.21 -0.04 3.65 3.19 1a45A1 HIS 83 H -0.06 0.10 0.15 -0.55 8.41 8.05 1a45A1 HIS 83 HA -0.16 0.08 0.61 -0.75 4.63 4.41 1a45A1 HIS 83 HB2 -0.12 -0.02 0.15 -0.04 3.26 3.23 1a45A1 HIS 83 HB3 -0.09 -0.02 0.14 -0.04 3.20 3.19 1a45A1 HIS 83 HD2 -0.08 -0.03 0.04 -0.04 6.97 6.86 1a45A1 HIS 83 HE1 -0.05 -0.02 0.07 -0.04 7.75 7.70 1a45A1 THR 84 H -0.18 0.15 0.24 -0.55 8.28 7.94 1a45A1 THR 84 HA -0.01 0.11 0.62 -0.75 4.39 4.36 1a45A1 THR 84 HB -0.16 0.01 0.07 -0.04 4.32 4.19 1a45A1 THR 84 HG23 -0.55 -0.04 -0.17 -0.04 1.22 0.42 1a45A1 GLY 86 H -0.03 0.30 0.09 -0.55 8.43 8.23 1a45A1 GLY 86 HA2 0.03 0.09 0.78 -0.51 4.01 4.40 1a45A1 GLY 86 HA3 0.00 0.02 0.38 -0.51 4.01 3.90 1a45A1 SER 87 H 0.01 0.10 -0.06 -0.55 8.46 7.95 1a45A1 SER 87 HA 0.05 -0.01 0.34 -0.75 4.49 4.11 1a45A1 SER 87 HB2 0.02 0.16 -0.07 -0.04 3.95 4.01 1a45A1 SER 87 HB3 0.05 0.03 -0.00 -0.04 3.93 3.97 1a45A1 HIS 88 H 0.15 0.21 0.16 -0.55 8.41 8.39 1a45A1 HIS 88 HA 0.14 0.39 0.74 -0.75 4.63 5.15 1a45A1 HIS 88 HB2 -0.18 0.04 0.07 -0.04 3.26 3.15 1a45A1 HIS 88 HB3 -0.33 0.00 -0.15 -0.04 3.20 2.68 1a45A1 HIS 88 HD2 -1.27 0.07 -0.23 -0.04 6.97 5.49 1a45A1 HIS 88 HE1 -0.26 0.04 -0.14 -0.04 7.75 7.35 1a45A1 ARG 89 H 0.54 0.62 0.21 -0.55 8.46 9.28 1a45A1 ARG 89 HA 0.30 0.26 0.94 -0.75 4.34 5.08 1a45A1 ARG 89 HB2 0.15 0.01 -0.36 -0.04 1.90 1.67 1a45A1 ARG 89 HB3 0.14 -0.11 0.03 -0.04 1.80 1.83 1a45A1 ARG 89 HG2 0.07 -0.06 -0.13 -0.04 1.67 1.51 1a45A1 ARG 89 HG3 0.09 0.06 -0.06 -0.04 1.67 1.72 1a45A1 ARG 89 HD2 0.11 0.06 -0.07 -0.04 3.22 3.28 1a45A1 ARG 89 HD3 0.07 -0.02 -0.10 -0.04 3.22 3.13 1a45A1 LEU 90 H 0.05 0.66 0.33 -0.55 8.37 8.86 1a45A1 LEU 90 HA -0.10 0.09 1.05 -0.75 4.35 4.63 1a45A1 LEU 90 HB2 -0.72 0.04 -0.04 -0.04 1.64 0.87 1a45A1 LEU 90 HB3 -1.12 -0.01 -0.11 -0.04 1.64 0.36 1a45A1 LEU 90 HG -0.43 -0.08 -0.47 -0.04 1.64 0.61 1a45A1 LEU 90 HD13 -0.13 -0.00 -0.14 -0.04 0.93 0.62 1a45A1 LEU 90 HD23 -1.34 0.00 -0.21 -0.04 0.89 -0.70 1a45A1 ARG 91 H -0.08 0.57 0.37 -0.55 8.46 8.77 1a45A1 ARG 91 HA -0.21 0.25 1.16 -0.75 4.34 4.79 1a45A1 ARG 91 HB2 -0.07 -0.05 0.19 -0.04 1.90 1.93 1a45A1 ARG 91 HB3 -0.49 0.05 -0.04 -0.04 1.80 1.27 1a45A1 ARG 91 HG2 -0.15 0.02 -0.06 -0.04 1.67 1.44 1a45A1 ARG 91 HG3 -0.07 -0.06 -0.12 -0.04 1.67 1.38 1a45A1 ARG 91 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1a45A1 ARG 91 HD3 -0.07 0.02 -0.07 -0.04 3.22 3.05 1a45A1 ILE 92 H -0.32 0.63 0.37 -0.55 8.25 8.38 1a45A1 ILE 92 HA -0.11 0.23 0.97 -0.75 4.18 4.51 1a45A1 ILE 92 HB -0.36 -0.08 0.11 -0.04 1.89 1.52 1a45A1 ILE 92 HG12 0.16 0.06 -0.17 -0.04 1.49 1.50 1a45A1 ILE 92 HG13 -0.17 -0.10 -0.35 -0.04 1.21 0.55 1a45A1 ILE 92 HG23 -0.11 0.02 -0.16 -0.04 0.93 0.64 1a45A1 ILE 92 HD13 -0.21 -0.01 -0.12 -0.04 0.88 0.50 1a45A1 TYR 93 H -0.08 0.66 0.31 -0.55 8.29 8.63 1a45A1 TYR 93 HA -0.14 0.23 1.04 -0.75 4.56 4.93 1a45A1 TYR 93 HB2 -0.01 -0.09 0.02 -0.04 3.06 2.94 1a45A1 TYR 93 HB3 -0.04 0.18 -0.04 -0.04 2.98 3.04 1a45A1 TYR 93 HD2 -0.07 0.14 -0.35 -0.04 7.15 6.83 1a45A1 TYR 93 HE2 -0.29 -0.01 -0.15 -0.04 6.85 6.37 1a45A1 GLU 94 H -0.24 0.59 0.22 -0.55 8.60 8.63 1a45A1 GLU 94 HA -0.06 0.34 0.44 -0.75 4.29 4.25 1a45A1 GLU 94 HB2 -1.15 -0.00 0.08 -0.04 2.09 0.97 1a45A1 GLU 94 HB3 -0.33 -0.06 0.21 -0.04 1.99 1.77 1a45A1 GLU 94 HG2 -0.04 -0.03 -0.21 -0.04 2.34 2.02 1a45A1 GLU 94 HG3 -0.03 0.05 0.04 -0.04 2.34 2.35 1a45A1 ARG 95 H 0.03 0.51 -0.05 -0.55 8.46 8.39 1a45A1 ARG 95 HA 0.08 0.20 0.81 -0.75 4.34 4.67 1a45A1 ARG 95 HB2 -0.01 -0.04 -0.18 -0.04 1.90 1.62 1a45A1 ARG 95 HB3 -0.05 -0.04 0.07 -0.04 1.80 1.74 1a45A1 ARG 95 HG2 -0.02 0.07 -0.19 -0.04 1.67 1.48 1a45A1 ARG 95 HG3 -0.03 -0.08 -0.27 -0.04 1.67 1.25 1a45A1 ARG 95 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.13 1a45A1 ARG 95 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 1a45A1 GLU 96 H -0.05 0.08 0.08 -0.55 8.60 8.16 1a45A1 GLU 96 HA 0.05 0.28 0.50 -0.75 4.29 4.37 1a45A1 GLU 96 HB2 -0.05 -0.04 0.10 -0.04 2.09 2.05 1a45A1 GLU 96 HB3 -0.05 -0.02 0.13 -0.04 1.99 2.01 1a45A1 GLU 96 HG2 0.09 0.28 0.19 -0.04 2.34 2.87 1a45A1 GLU 96 HG3 -0.02 -0.05 0.10 -0.04 2.34 2.33 1a45A1 ASP 97 H -0.12 0.44 0.21 -0.55 8.40 8.38 1a45A1 ASP 97 HA -0.39 -0.03 0.33 -0.75 4.63 3.78 1a45A1 ASP 97 HB2 -0.11 0.09 -0.19 -0.04 2.71 2.46 1a45A1 ASP 97 HB3 -0.17 0.03 0.15 -0.04 2.70 2.66 1a45A1 TYR 98 H -0.09 0.11 -0.30 -0.55 8.29 7.45 1a45A1 TYR 98 HA -0.83 0.02 0.17 -0.75 4.56 3.16 1a45A1 TYR 98 HB2 -0.33 0.20 -0.01 -0.04 3.06 2.88 1a45A1 TYR 98 HB3 -0.84 -0.00 0.12 -0.04 2.98 2.21 1a45A1 TYR 98 HD2 -0.40 0.05 -0.10 -0.04 7.15 6.65 1a45A1 TYR 98 HE2 -0.03 0.03 -0.22 -0.04 6.85 6.59 1a45A1 ARG 99 H -0.01 0.26 -0.43 -0.55 8.46 7.73 1a45A1 ARG 99 HA 0.01 0.18 0.67 -0.75 4.34 4.45 1a45A1 ARG 99 HB2 -0.02 -0.08 -0.08 -0.04 1.90 1.68 1a45A1 ARG 99 HB3 -0.01 -0.14 0.08 -0.04 1.80 1.69 1a45A1 ARG 99 HG2 -0.05 0.15 -0.28 -0.04 1.67 1.46 1a45A1 ARG 99 HG3 -0.04 -0.07 -0.07 -0.04 1.67 1.45 1a45A1 ARG 99 HD2 -0.02 -0.07 -0.03 -0.04 3.22 3.06 1a45A1 ARG 99 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1a45A1 GLY 100 H -0.01 0.07 0.12 -0.55 8.43 8.07 1a45A1 GLY 100 HA2 -0.04 0.00 0.35 -0.51 4.01 3.81 1a45A1 GLY 100 HA3 -0.09 -0.01 0.48 -0.51 4.01 3.87 1a45A1 GLN 101 H -0.23 0.03 0.17 -0.55 8.47 7.89 1a45A1 GLN 101 HA -0.05 0.09 0.45 -0.75 4.36 4.10 1a45A1 GLN 101 HB2 -0.47 -0.04 0.08 -0.04 2.15 1.68 1a45A1 GLN 101 HB3 0.18 0.05 0.13 -0.04 2.02 2.35 1a45A1 GLN 101 HG2 0.08 0.04 0.06 -0.04 2.40 2.54 1a45A1 GLN 101 HG3 -0.02 -0.09 0.08 -0.04 2.39 2.32 1a45A1 GLN 101 HE21 0.17 0.07 -0.00 -0.04 6.97 7.17 1a45A1 GLN 101 HE22 0.01 -0.06 0.04 -0.04 7.69 7.63 1a45A1 MET 102 H 0.04 0.27 0.27 -0.55 8.47 8.50 1a45A1 MET 102 HA -0.19 0.22 0.73 -0.75 4.52 4.54 1a45A1 MET 102 HB2 -0.89 0.05 0.05 -0.04 2.15 1.32 1a45A1 MET 102 HB3 -0.35 0.12 -0.26 -0.04 2.03 1.49 1a45A1 MET 102 HG2 -0.10 0.05 -0.13 -0.04 2.63 2.41 1a45A1 MET 102 HG3 -0.09 -0.10 -0.04 -0.04 2.56 2.29 1a45A1 MET 102 HE3 -0.03 -0.00 -0.10 -0.04 2.10 1.93 1a45A1 VAL 103 H -0.20 0.58 0.39 -0.55 8.24 8.46 1a45A1 VAL 103 HA -0.01 0.16 0.77 -0.75 4.13 4.29 1a45A1 VAL 103 HB -0.17 0.02 0.06 -0.04 2.12 2.00 1a45A1 VAL 103 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 1a45A1 VAL 103 HG23 -0.91 0.01 -0.11 -0.04 0.95 -0.10 1a45A1 GLU 104 H -0.06 0.24 0.16 -0.55 8.60 8.38 1a45A1 GLU 104 HA -0.13 0.25 1.13 -0.75 4.29 4.79 1a45A1 GLU 104 HB2 -0.06 -0.04 -0.05 -0.04 2.09 1.90 1a45A1 GLU 104 HB3 -0.02 -0.02 0.15 -0.04 1.99 2.06 1a45A1 GLU 104 HG2 0.01 0.03 -0.12 -0.04 2.34 2.22 1a45A1 GLU 104 HG3 -0.04 0.05 -0.12 -0.04 2.34 2.19 1a45A1 ILE 105 H -0.09 0.56 0.31 -0.55 8.25 8.48 1a45A1 ILE 105 HA 0.08 0.18 1.08 -0.75 4.18 4.77 1a45A1 ILE 105 HB 0.18 -0.09 0.09 -0.04 1.89 2.03 1a45A1 ILE 105 HG12 -0.20 0.05 0.00 -0.04 1.49 1.31 1a45A1 ILE 105 HG13 -0.06 0.00 -0.24 -0.04 1.21 0.87 1a45A1 ILE 105 HG23 0.10 -0.00 -0.12 -0.04 0.93 0.87 1a45A1 ILE 105 HD13 -0.04 0.02 -0.10 -0.04 0.88 0.72 1a45A1 THR 106 H 0.18 0.05 0.22 -0.55 8.28 8.19 1a45A1 THR 106 HA 0.36 0.32 0.89 -0.75 4.39 5.22 1a45A1 THR 106 HB 0.13 -0.05 0.10 -0.04 4.32 4.46 1a45A1 THR 106 HG23 0.13 0.02 0.11 -0.04 1.22 1.44 1a45A1 GLU 107 H 0.27 0.01 0.11 -0.55 8.60 8.45 1a45A1 GLU 107 HA 0.09 0.21 0.83 -0.75 4.29 4.66 1a45A1 GLU 107 HB2 0.07 0.00 0.14 -0.04 2.09 2.27 1a45A1 GLU 107 HB3 0.10 -0.03 -0.20 -0.04 1.99 1.83 1a45A1 GLU 107 HG2 0.12 0.22 -0.11 -0.04 2.34 2.53 1a45A1 GLU 107 HG3 0.07 0.01 0.05 -0.04 2.34 2.44 1a45A1 ASP 108 H 0.10 0.11 0.16 -0.55 8.40 8.22 1a45A1 ASP 108 HA 0.28 0.18 0.69 -0.75 4.63 5.03 1a45A1 ASP 108 HB2 0.12 -0.02 0.11 -0.04 2.71 2.88 1a45A1 ASP 108 HB3 0.23 0.06 0.02 -0.04 2.70 2.96 1a45A1 CYS 109 H 0.25 0.67 0.31 -0.55 8.50 9.19 1a45A1 CYS 109 HA 0.05 0.15 0.93 -0.75 4.58 4.96 1a45A1 CYS 109 HB2 0.15 -0.01 0.12 -0.04 2.97 3.19 1a45A1 CYS 109 HB3 -0.01 0.02 -0.09 -0.04 2.97 2.84 1a45A1 SER 110 H -0.04 0.24 0.11 -0.55 8.46 8.22 1a45A1 SER 110 HA -0.48 0.08 0.67 -0.75 4.49 4.00 1a45A1 SER 110 HB2 -0.33 -0.05 0.16 -0.04 3.95 3.68 1a45A1 SER 110 HB3 -0.40 0.06 0.06 -0.04 3.93 3.61 1a45A1 SER 111 H -0.13 0.15 -0.24 -0.55 8.46 7.70 1a45A1 SER 111 HA -0.10 0.20 0.80 -0.75 4.49 4.64 1a45A1 SER 111 HB2 -0.12 -0.04 -0.05 -0.04 3.95 3.71 1a45A1 SER 111 HB3 -0.12 -0.02 -0.06 -0.04 3.93 3.69 1a45A1 LEU 112 H -0.12 0.42 0.11 -0.55 8.37 8.24 1a45A1 LEU 112 HA -0.13 0.11 0.63 -0.75 4.35 4.22 1a45A1 LEU 112 HB2 -0.17 0.10 -0.21 -0.04 1.64 1.32 1a45A1 LEU 112 HB3 -0.33 0.09 -0.20 -0.04 1.64 1.16 1a45A1 LEU 112 HG 0.16 0.01 -0.13 -0.04 1.64 1.63 1a45A1 LEU 112 HD13 0.05 -0.00 -0.21 -0.04 0.93 0.74 1a45A1 LEU 112 HD23 -0.00 0.00 -0.30 -0.04 0.89 0.55 1a45A1 HIS 113 H -0.14 0.09 0.08 -0.55 8.41 7.90 1a45A1 HIS 113 HA 0.03 0.29 0.57 -0.75 4.63 4.77 1a45A1 HIS 113 HB2 -0.01 -0.06 0.11 -0.04 3.26 3.26 1a45A1 HIS 113 HB3 0.01 0.01 0.16 -0.04 3.20 3.34 1a45A1 HIS 113 HD2 0.01 -0.06 0.15 -0.04 6.97 7.03 1a45A1 HIS 113 HE1 -0.00 -0.02 0.11 -0.04 7.75 7.79 1a45A1 ASP 114 H -0.08 0.01 -0.48 -0.55 8.40 7.31 1a45A1 ASP 114 HA -0.04 0.26 0.78 -0.75 4.63 4.88 1a45A1 ASP 114 HB2 -0.04 0.03 0.11 -0.04 2.71 2.78 1a45A1 ASP 114 HB3 -0.01 -0.01 -0.13 -0.04 2.70 2.52 1a45A1 ARG 115 H -0.35 0.21 -0.22 -0.55 8.46 7.55 1a45A1 ARG 115 HA -0.29 0.21 1.02 -0.75 4.34 4.53 1a45A1 ARG 115 HB2 -0.51 0.32 0.09 -0.04 1.90 1.77 1a45A1 ARG 115 HB3 -1.50 -0.03 0.05 -0.04 1.80 0.28 1a45A1 ARG 115 HG2 -0.27 0.01 0.12 -0.04 1.67 1.48 1a45A1 ARG 115 HG3 -0.32 -0.07 0.08 -0.04 1.67 1.32 1a45A1 ARG 115 HD2 -0.56 -0.03 -0.04 -0.04 3.22 2.55 1a45A1 ARG 115 HD3 -0.45 0.02 -0.04 -0.04 3.22 2.70 1a45A1 PHE 116 H -0.41 0.12 0.03 -0.55 8.34 7.52 1a45A1 PHE 116 HA -0.11 0.18 0.76 -0.75 4.62 4.71 1a45A1 PHE 116 HB2 -0.83 0.20 0.07 -0.04 3.15 2.55 1a45A1 PHE 116 HB3 -0.55 -0.12 0.13 -0.04 3.06 2.47 1a45A1 PHE 116 HD2 -0.25 0.12 -0.03 -0.04 7.28 7.09 1a45A1 PHE 116 HE2 -0.10 -0.02 -0.05 -0.04 7.38 7.17 1a45A1 PHE 116 HZ -0.07 -0.02 -0.07 -0.04 7.32 7.11 1a45A1 HIS 117 H 0.19 0.11 0.11 -0.55 8.41 8.29 1a45A1 HIS 117 HA 0.03 0.14 0.48 -0.75 4.63 4.53 1a45A1 HIS 117 HB2 0.10 -0.00 0.10 -0.04 3.26 3.43 1a45A1 HIS 117 HB3 0.06 0.02 0.10 -0.04 3.20 3.34 1a45A1 HIS 117 HD2 0.21 -0.01 -0.07 -0.04 6.97 7.05 1a45A1 HIS 117 HE1 0.19 0.14 -0.00 -0.04 7.75 8.03 1a45A1 PHE 118 H -0.63 0.10 -0.33 -0.55 8.34 6.92 1a45A1 PHE 118 HA -0.01 0.15 0.77 -0.75 4.62 4.78 1a45A1 PHE 118 HB2 -0.04 -0.05 0.06 -0.04 3.15 3.08 1a45A1 PHE 118 HB3 -0.12 0.00 -0.04 -0.04 3.06 2.87 1a45A1 PHE 118 HD2 -0.59 0.09 -0.25 -0.04 7.28 6.48 1a45A1 PHE 118 HE2 -0.26 0.07 -0.35 -0.04 7.38 6.79 1a45A1 PHE 118 HZ -0.36 0.07 -0.19 -0.04 7.32 6.80 1a45A1 SER 119 H 0.18 0.04 0.13 -0.55 8.46 8.26 1a45A1 SER 119 HA 0.13 0.31 0.85 -0.75 4.49 5.02 1a45A1 SER 119 HB2 0.11 -0.04 0.04 -0.04 3.95 4.03 1a45A1 SER 119 HB3 0.08 0.11 0.09 -0.04 3.93 4.17 1a45A1 GLU 120 H 0.22 -0.04 0.08 -0.55 8.60 8.31 1a45A1 GLU 120 HA 0.19 0.12 0.76 -0.75 4.29 4.61 1a45A1 GLU 120 HB2 0.17 -0.09 0.12 -0.04 2.09 2.25 1a45A1 GLU 120 HB3 0.30 0.14 -0.01 -0.04 1.99 2.37 1a45A1 GLU 120 HG2 0.17 0.05 0.03 -0.04 2.34 2.55 1a45A1 GLU 120 HG3 0.13 -0.07 -0.01 -0.04 2.34 2.34 1a45A1 ILE 121 H -0.07 0.17 0.13 -0.55 8.25 7.93 1a45A1 ILE 121 HA 0.01 0.25 0.84 -0.75 4.18 4.54 1a45A1 ILE 121 HB -0.00 -0.03 0.02 -0.04 1.89 1.84 1a45A1 ILE 121 HG12 0.15 0.05 -0.31 -0.04 1.49 1.34 1a45A1 ILE 121 HG13 0.13 0.03 -0.83 -0.04 1.21 0.49 1a45A1 ILE 121 HG23 -0.10 -0.01 -0.18 -0.04 0.93 0.60 1a45A1 ILE 121 HD13 -0.02 -0.01 -0.25 -0.04 0.88 0.56 1a45A1 HIS 122 H -0.00 0.54 0.07 -0.55 8.41 8.47 1a45A1 HIS 122 HA 0.18 0.19 0.89 -0.75 4.63 5.13 1a45A1 HIS 122 HB2 0.04 -0.02 -0.48 -0.04 3.26 2.76 1a45A1 HIS 122 HB3 0.08 -0.13 -0.06 -0.04 3.20 3.04 1a45A1 HIS 122 HD2 0.10 -0.08 0.06 -0.04 6.97 7.01 1a45A1 HIS 122 HE1 0.06 -0.07 -0.04 -0.04 7.75 7.66 1a45A1 SER 123 H -0.15 0.33 0.16 -0.55 8.46 8.26 1a45A1 SER 123 HA 0.29 0.23 0.52 -0.75 4.49 4.77 1a45A1 SER 123 HB2 0.27 -0.05 0.16 -0.04 3.95 4.28 1a45A1 SER 123 HB3 0.11 0.26 0.20 -0.04 3.93 4.46 1a45A1 PHE 124 H 0.51 0.60 0.24 -0.55 8.34 9.13 1a45A1 PHE 124 HA 0.19 0.29 0.85 -0.75 4.62 5.20 1a45A1 PHE 124 HB2 0.08 -0.02 -0.04 -0.04 3.15 3.13 1a45A1 PHE 124 HB3 -0.10 0.02 -0.05 -0.04 3.06 2.89 1a45A1 PHE 124 HD2 -0.21 0.02 -0.14 -0.04 7.28 6.90 1a45A1 PHE 124 HE2 -0.97 -0.01 -0.21 -0.04 7.38 6.16 1a45A1 PHE 124 HZ -0.33 0.02 -0.21 -0.04 7.32 6.75 1a45A1 ASN 125 H 0.18 0.50 0.21 -0.55 8.53 8.88 1a45A1 ASN 125 HA 0.25 0.22 1.02 -0.75 4.76 5.50 1a45A1 ASN 125 HB2 -0.36 -0.02 -0.06 -0.04 2.88 2.40 1a45A1 ASN 125 HB3 -0.02 -0.05 0.15 -0.04 2.79 2.83 1a45A1 ASN 125 HD21 -0.00 0.03 -0.10 -0.04 7.03 6.91 1a45A1 ASN 125 HD22 -0.13 -0.01 -0.07 -0.04 7.74 7.49 1a45A1 VAL 126 H 0.24 0.64 0.16 -0.55 8.24 8.73 1a45A1 VAL 126 HA -0.02 0.04 0.77 -0.75 4.13 4.16 1a45A1 VAL 126 HB 0.22 -0.09 0.25 -0.04 2.12 2.46 1a45A1 VAL 126 HG13 0.17 -0.02 -0.34 -0.04 0.97 0.75 1a45A1 VAL 126 HG23 -0.04 -0.01 -0.17 -0.04 0.95 0.69 1a45A1 LEU 127 H 0.05 0.28 0.31 -0.55 8.37 8.46 1a45A1 LEU 127 HA 0.05 0.02 0.45 -0.75 4.35 4.12 1a45A1 LEU 127 HB2 0.06 0.09 0.03 -0.04 1.64 1.78 1a45A1 LEU 127 HB3 0.07 -0.01 -0.07 -0.04 1.64 1.59 1a45A1 LEU 127 HG 0.03 -0.01 -0.02 -0.04 1.64 1.60 1a45A1 LEU 127 HD13 0.02 0.01 -0.10 -0.04 0.93 0.81 1a45A1 LEU 127 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.75 1a45A1 GLU 128 H 0.20 0.47 0.14 -0.55 8.60 8.86 1a45A1 GLU 128 HA 0.10 0.07 0.66 -0.75 4.29 4.37 1a45A1 GLU 128 HB2 0.07 0.08 -0.20 -0.04 2.09 2.00 1a45A1 GLU 128 HB3 0.11 -0.14 -0.12 -0.04 1.99 1.81 1a45A1 GLU 128 HG2 -0.01 0.44 -0.17 -0.04 2.34 2.56 1a45A1 GLU 128 HG3 0.04 -0.13 0.13 -0.04 2.34 2.33 1a45A1 GLY 129 H 0.10 0.09 0.12 -0.55 8.43 8.19 1a45A1 GLY 129 HA2 0.07 -0.03 0.39 -0.51 4.01 3.94 1a45A1 GLY 129 HA3 -0.33 0.15 0.58 -0.51 4.01 3.91 1a45A1 TRP 130 H 0.38 0.14 0.17 -0.55 7.97 8.10 1a45A1 TRP 130 HA 0.17 0.32 0.86 -0.75 4.62 5.21 1a45A1 TRP 130 HB2 -0.01 0.00 0.16 -0.04 3.23 3.34 1a45A1 TRP 130 HB3 0.02 0.04 0.04 -0.04 3.23 3.29 1a45A1 TRP 130 HD1 -0.02 -0.18 -0.08 -0.04 7.22 6.91 1a45A1 TRP 130 HE1 0.00 -0.01 -0.01 -0.04 10.20 10.14 1a45A1 TRP 130 HE3 0.03 0.01 -0.10 -0.04 7.59 7.49 1a45A1 TRP 130 HZ2 -0.01 -0.01 0.02 -0.04 7.44 7.40 1a45A1 TRP 130 HZ3 0.01 -0.01 -0.10 -0.04 7.13 6.99 1a45A1 TRP 130 HH2 -0.03 -0.01 -0.02 -0.04 7.19 7.09 1a45A1 TRP 131 H 0.34 0.65 0.33 -0.55 7.97 8.75 1a45A1 TRP 131 HA -0.05 0.04 0.96 -0.75 4.62 4.82 1a45A1 TRP 131 HB2 -0.13 0.01 -0.07 -0.04 3.23 3.01 1a45A1 TRP 131 HB3 -0.13 0.02 -0.15 -0.04 3.23 2.92 1a45A1 TRP 131 HD1 0.09 0.25 -0.47 -0.04 7.22 7.05 1a45A1 TRP 131 HE1 0.16 0.12 -0.20 -0.04 10.20 10.24 1a45A1 TRP 131 HE3 -0.07 -0.00 -0.48 -0.04 7.59 7.00 1a45A1 TRP 131 HZ2 0.11 0.01 -0.51 -0.04 7.44 7.01 1a45A1 TRP 131 HZ3 -0.00 0.09 -0.37 -0.04 7.13 6.80 1a45A1 TRP 131 HH2 0.03 -0.05 -0.58 -0.04 7.19 6.55 1a45A1 VAL 132 H 0.02 0.67 0.25 -0.55 8.24 8.63 1a45A1 VAL 132 HA -0.14 0.23 0.99 -0.75 4.13 4.46 1a45A1 VAL 132 HB -0.29 -0.00 0.04 -0.04 2.12 1.83 1a45A1 VAL 132 HG13 -0.56 -0.00 -0.20 -0.04 0.97 0.16 1a45A1 VAL 132 HG23 -0.57 -0.01 -0.20 -0.04 0.95 0.13 1a45A1 LEU 133 H -0.22 0.78 0.30 -0.55 8.37 8.68 1a45A1 LEU 133 HA -0.11 0.16 1.01 -0.75 4.35 4.65 1a45A1 LEU 133 HB2 -0.44 -0.04 -0.05 -0.04 1.64 1.06 1a45A1 LEU 133 HB3 -0.20 0.03 0.14 -0.04 1.64 1.57 1a45A1 LEU 133 HG -1.15 -0.04 -0.11 -0.04 1.64 0.30 1a45A1 LEU 133 HD13 -0.40 0.01 -0.22 -0.04 0.93 0.27 1a45A1 LEU 133 HD23 -0.44 0.01 -0.02 -0.04 0.89 0.40 1a45A1 TYR 134 H 0.21 0.64 0.37 -0.55 8.29 8.95 1a45A1 TYR 134 HA -0.01 0.43 0.95 -0.75 4.56 5.18 1a45A1 TYR 134 HB2 0.05 -0.08 0.08 -0.04 3.06 3.08 1a45A1 TYR 134 HB3 0.05 0.22 -0.04 -0.04 2.98 3.18 1a45A1 TYR 134 HD2 0.13 0.13 -0.36 -0.04 7.15 7.01 1a45A1 TYR 134 HE2 0.12 0.02 -0.18 -0.04 6.85 6.78 1a45A1 GLU 135 H 0.14 0.39 0.14 -0.55 8.60 8.73 1a45A1 GLU 135 HA 0.20 0.18 0.42 -0.75 4.29 4.33 1a45A1 GLU 135 HB2 0.18 -0.06 -0.04 -0.04 2.09 2.13 1a45A1 GLU 135 HB3 0.24 0.06 0.09 -0.04 1.99 2.34 1a45A1 GLU 135 HG2 0.10 -0.06 0.22 -0.04 2.34 2.55 1a45A1 GLU 135 HG3 0.11 0.07 -0.25 -0.04 2.34 2.23 1a45A1 MET 136 H 0.14 0.46 -0.01 -0.55 8.47 8.52 1a45A1 MET 136 HA 0.07 0.18 0.77 -0.75 4.52 4.79 1a45A1 MET 136 HB2 0.06 0.12 -0.34 -0.04 2.15 1.94 1a45A1 MET 136 HB3 0.02 0.01 0.01 -0.04 2.03 2.03 1a45A1 MET 136 HG2 0.05 0.03 -0.08 -0.04 2.63 2.58 1a45A1 MET 136 HG3 0.08 -0.09 -0.27 -0.04 2.56 2.23 1a45A1 MET 136 HE3 0.05 -0.00 -0.04 -0.04 2.10 2.07 1a45A1 THR 137 H -0.01 0.10 0.10 -0.55 8.28 7.93 1a45A1 THR 137 HA -0.12 0.23 0.37 -0.75 4.39 4.11 1a45A1 THR 137 HB -0.10 0.13 0.25 -0.04 4.32 4.55 1a45A1 THR 137 HG23 0.00 0.01 0.14 -0.04 1.22 1.32 1a45A1 ASN 138 H -0.36 0.64 0.30 -0.55 8.53 8.57 1a45A1 ASN 138 HA -0.68 -0.03 0.34 -0.75 4.76 3.64 1a45A1 ASN 138 HB2 -0.16 -0.05 -0.08 -0.04 2.88 2.56 1a45A1 ASN 138 HB3 -0.12 0.09 -0.06 -0.04 2.79 2.66 1a45A1 ASN 138 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 1a45A1 ASN 138 HD22 -0.04 0.01 0.01 -0.04 7.74 7.69 1a45A1 TYR 139 H -0.69 0.05 -0.33 -0.55 8.29 6.77 1a45A1 TYR 139 HA -1.09 0.00 0.13 -0.75 4.56 2.86 1a45A1 TYR 139 HB2 -0.31 0.15 0.01 -0.04 3.06 2.87 1a45A1 TYR 139 HB3 -1.09 0.01 -0.00 -0.04 2.98 1.86 1a45A1 TYR 139 HD2 -0.27 0.09 -0.24 -0.04 7.15 6.68 1a45A1 TYR 139 HE2 -0.01 0.04 -0.26 -0.04 6.85 6.59 1a45A1 ARG 140 H -0.07 0.17 -0.29 -0.55 8.46 7.72 1a45A1 ARG 140 HA 0.10 0.25 0.85 -0.75 4.34 4.78 1a45A1 ARG 140 HB2 0.01 -0.04 -0.16 -0.04 1.90 1.67 1a45A1 ARG 140 HB3 0.05 -0.10 -0.01 -0.04 1.80 1.69 1a45A1 ARG 140 HG2 -0.03 0.20 -0.41 -0.04 1.67 1.39 1a45A1 ARG 140 HG3 -0.00 -0.08 -0.11 -0.04 1.67 1.44 1a45A1 ARG 140 HD2 0.04 -0.09 -0.02 -0.04 3.22 3.11 1a45A1 ARG 140 HD3 0.06 0.09 0.04 -0.04 3.22 3.37 1a45A1 GLY 141 H 0.11 0.14 0.11 -0.55 8.43 8.25 1a45A1 GLY 141 HA2 0.09 0.04 0.33 -0.51 4.01 3.96 1a45A1 GLY 141 HA3 0.10 0.01 0.66 -0.51 4.01 4.27 1a45A1 ARG 142 H 0.05 0.05 0.17 -0.55 8.46 8.17 1a45A1 ARG 142 HA -0.11 0.08 0.53 -0.75 4.34 4.09 1a45A1 ARG 142 HB2 -0.01 -0.07 0.16 -0.04 1.90 1.94 1a45A1 ARG 142 HB3 -0.44 0.13 -0.03 -0.04 1.80 1.42 1a45A1 ARG 142 HG2 0.02 -0.01 0.11 -0.04 1.67 1.75 1a45A1 ARG 142 HG3 0.07 -0.04 0.08 -0.04 1.67 1.74 1a45A1 ARG 142 HD2 0.04 -0.02 0.07 -0.04 3.22 3.27 1a45A1 ARG 142 HD3 0.10 -0.02 0.04 -0.04 3.22 3.30 1a45A1 GLN 143 H -0.33 0.17 0.29 -0.55 8.47 8.05 1a45A1 GLN 143 HA -0.48 0.33 0.92 -0.75 4.36 4.39 1a45A1 GLN 143 HB2 -0.23 0.10 -0.01 -0.04 2.15 1.96 1a45A1 GLN 143 HB3 -0.34 -0.07 -0.04 -0.04 2.02 1.52 1a45A1 GLN 143 HG2 0.05 0.02 -0.17 -0.04 2.40 2.26 1a45A1 GLN 143 HG3 0.00 0.00 0.08 -0.04 2.39 2.43 1a45A1 GLN 143 HE21 0.50 0.14 0.10 -0.04 6.97 7.67 1a45A1 GLN 143 HE22 0.30 0.01 0.09 -0.04 7.69 8.05 1a45A1 TYR 144 H -0.25 0.56 0.32 -0.55 8.29 8.37 1a45A1 TYR 144 HA 0.00 0.14 0.91 -0.75 4.56 4.86 1a45A1 TYR 144 HB2 -0.16 -0.12 0.04 -0.04 3.06 2.78 1a45A1 TYR 144 HB3 0.12 0.26 0.03 -0.04 2.98 3.36 1a45A1 TYR 144 HD2 0.03 0.05 -0.16 -0.04 7.15 7.03 1a45A1 TYR 144 HE2 0.16 0.02 -0.18 -0.04 6.85 6.81 1a45A1 LEU 145 H 0.15 0.18 0.12 -0.55 8.37 8.28 1a45A1 LEU 145 HA 0.02 0.12 0.60 -0.75 4.35 4.34 1a45A1 LEU 145 HB2 0.15 -0.05 0.01 -0.04 1.64 1.71 1a45A1 LEU 145 HB3 0.21 0.02 0.05 -0.04 1.64 1.89 1a45A1 LEU 145 HG 0.32 -0.03 -0.11 -0.04 1.64 1.78 1a45A1 LEU 145 HD13 0.44 -0.01 -0.19 -0.04 0.93 1.13 1a45A1 LEU 145 HD23 0.38 0.01 -0.12 -0.04 0.89 1.12 1a45A1 LEU 146 H 0.01 0.71 0.32 -0.55 8.37 8.87 1a45A1 LEU 146 HA -0.21 0.17 0.85 -0.75 4.35 4.41 1a45A1 LEU 146 HB2 -0.14 -0.11 0.08 -0.04 1.64 1.43 1a45A1 LEU 146 HB3 -0.51 0.05 -0.03 -0.04 1.64 1.10 1a45A1 LEU 146 HG -0.36 0.06 -0.29 -0.04 1.64 1.02 1a45A1 LEU 146 HD13 -0.76 -0.03 -0.19 -0.04 0.93 -0.09 1a45A1 LEU 146 HD23 -0.85 0.05 -0.14 -0.04 0.89 -0.10 1a45A1 ARG 147 H 0.02 0.17 0.03 -0.55 8.46 8.13 1a45A1 ARG 147 HA -0.92 0.13 0.79 -0.75 4.34 3.59 1a45A1 ARG 147 HB2 -1.83 -0.00 0.10 -0.04 1.90 0.13 1a45A1 ARG 147 HB3 -0.95 -0.04 -0.02 -0.04 1.80 0.74 1a45A1 ARG 147 HG2 -0.23 0.13 -0.29 -0.04 1.67 1.23 1a45A1 ARG 147 HG3 -0.39 -0.02 -0.02 -0.04 1.67 1.19 1a45A1 ARG 147 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1a45A1 ARG 147 HD3 -0.09 -0.01 -0.04 -0.04 3.22 3.04 1a45A1 PRO 148 HA 0.05 0.11 0.48 -0.51 4.44 4.57 1a45A1 PRO 148 HB2 -0.05 -0.05 0.10 -0.04 2.28 2.23 1a45A1 PRO 148 HB3 0.02 0.13 -0.01 -0.04 2.02 2.12 1a45A1 PRO 148 HG2 0.01 -0.03 0.03 -0.04 2.03 2.00 1a45A1 PRO 148 HG3 0.03 0.05 -0.08 -0.04 2.03 1.99 1a45A1 PRO 148 HD2 -0.68 0.05 0.13 -0.04 3.68 3.14 1a45A1 PRO 148 HD3 -0.71 0.15 -0.09 -0.04 3.65 2.96 1a45A1 GLY 149 H 0.09 0.26 0.37 -0.55 8.43 8.61 1a45A1 GLY 149 HA2 -0.04 -0.01 0.28 -0.51 4.01 3.73 1a45A1 GLY 149 HA3 -0.16 0.14 0.62 -0.51 4.01 4.10 1a45A1 ASP 150 H -0.20 0.16 0.19 -0.55 8.40 8.00 1a45A1 ASP 150 HA 0.13 0.16 0.81 -0.75 4.63 4.97 1a45A1 ASP 150 HB2 -0.10 0.01 0.11 -0.04 2.71 2.69 1a45A1 ASP 150 HB3 0.00 -0.06 0.03 -0.04 2.70 2.63 1a45A1 TYR 151 H 0.33 0.43 0.14 -0.55 8.29 8.64 1a45A1 TYR 151 HA 0.19 0.12 0.70 -0.75 4.56 4.82 1a45A1 TYR 151 HB2 0.49 0.00 0.17 -0.04 3.06 3.69 1a45A1 TYR 151 HB3 0.80 -0.01 0.01 -0.04 2.98 3.74 1a45A1 TYR 151 HD2 0.23 -0.03 -0.29 -0.04 7.15 7.02 1a45A1 TYR 151 HE2 0.05 0.12 -0.05 -0.04 6.85 6.93 1a45A1 ARG 152 H -0.03 0.18 0.00 -0.55 8.46 8.06 1a45A1 ARG 152 HA -0.15 0.04 0.61 -0.75 4.34 4.09 1a45A1 ARG 152 HB2 -0.18 0.04 0.13 -0.04 1.90 1.84 1a45A1 ARG 152 HB3 -0.26 -0.07 0.08 -0.04 1.80 1.51 1a45A1 ARG 152 HG2 -1.13 -0.01 -0.02 -0.04 1.67 0.48 1a45A1 ARG 152 HG3 -0.43 -0.03 -0.01 -0.04 1.67 1.16 1a45A1 ARG 152 HD2 -0.23 0.03 0.00 -0.04 3.22 2.98 1a45A1 ARG 152 HD3 -0.30 -0.00 0.01 -0.04 3.22 2.88 1a45A1 ARG 153 H -0.06 0.13 0.03 -0.55 8.46 8.01 1a45A1 ARG 153 HA -0.09 0.25 0.86 -0.75 4.34 4.60 1a45A1 ARG 153 HB2 -0.16 -0.05 0.03 -0.04 1.90 1.67 1a45A1 ARG 153 HB3 -0.24 0.00 0.06 -0.04 1.80 1.59 1a45A1 ARG 153 HG2 -0.11 -0.12 -0.30 -0.04 1.67 1.10 1a45A1 ARG 153 HG3 -0.10 0.05 -0.03 -0.04 1.67 1.55 1a45A1 ARG 153 HD2 -0.08 0.03 0.01 -0.04 3.22 3.14 1a45A1 ARG 153 HD3 -0.07 0.05 0.08 -0.04 3.22 3.23 1a45A1 TYR 154 H -0.33 0.20 0.11 -0.55 8.29 7.71 1a45A1 TYR 154 HA -3.29 0.12 0.19 -0.75 4.56 0.83 1a45A1 TYR 154 HB2 -0.94 0.12 -0.00 -0.04 3.06 2.19 1a45A1 TYR 154 HB3 -0.53 0.07 0.07 -0.04 2.98 2.55 1a45A1 TYR 154 HD2 -0.39 0.06 -0.23 -0.04 7.15 6.55 1a45A1 TYR 154 HE2 -0.20 0.03 -0.30 -0.04 6.85 6.34 1a45A1 HIS 155 H -1.21 0.03 -0.25 -0.55 8.41 6.44 1a45A1 HIS 155 HA -0.37 0.28 0.32 -0.75 4.63 4.11 1a45A1 HIS 155 HB2 -0.32 -0.03 -0.02 -0.04 3.26 2.85 1a45A1 HIS 155 HB3 -0.24 0.06 0.05 -0.04 3.20 3.03 1a45A1 HIS 155 HD2 -0.49 -0.06 -0.02 -0.04 6.97 6.36 1a45A1 HIS 155 HE1 -0.14 0.04 -0.03 -0.04 7.75 7.56 1a45A1 ASP 156 H -0.26 0.31 -0.31 -0.55 8.40 7.59 1a45A1 ASP 156 HA 0.00 0.05 0.37 -0.75 4.63 4.29 1a45A1 ASP 156 HB2 0.18 0.07 0.06 -0.04 2.71 2.97 1a45A1 ASP 156 HB3 0.08 0.12 0.14 -0.04 2.70 3.00 1a45A1 TRP 157 H -0.32 0.40 -0.33 -0.55 7.97 7.17 1a45A1 TRP 157 HA 0.13 0.24 0.91 -0.75 4.62 5.15 1a45A1 TRP 157 HB2 -0.17 0.03 0.08 -0.04 3.23 3.13 1a45A1 TRP 157 HB3 -0.08 -0.05 -0.03 -0.04 3.23 3.02 1a45A1 TRP 157 HD1 -0.96 -0.03 -0.19 -0.04 7.22 6.00 1a45A1 TRP 157 HE1 -0.31 0.02 -0.10 -0.04 10.20 9.76 1a45A1 TRP 157 HE3 0.29 -0.04 -0.15 -0.04 7.59 7.65 1a45A1 TRP 157 HZ2 0.12 0.06 -0.11 -0.04 7.44 7.47 1a45A1 TRP 157 HZ3 0.31 0.05 -0.34 -0.04 7.13 7.10 1a45A1 TRP 157 HH2 0.18 0.05 -0.27 -0.04 7.19 7.11 1a45A1 GLY 158 H -0.03 0.56 -0.32 -0.55 8.43 8.09 1a45A1 GLY 158 HA2 0.07 0.03 0.34 -0.51 4.01 3.94 1a45A1 GLY 158 HA3 0.18 0.08 0.46 -0.51 4.01 4.22 1a45A1 ALA 159 H -0.35 0.18 -0.25 -0.55 8.40 7.44 1a45A1 ALA 159 HA 0.19 0.12 0.62 -0.75 4.34 4.51 1a45A1 ALA 159 HB3 -0.23 -0.01 0.01 -0.04 1.41 1.14 1a45A1 THR 160 H 0.17 0.12 0.15 -0.55 8.28 8.18 1a45A1 THR 160 HA 0.22 0.20 0.81 -0.75 4.39 4.87 1a45A1 THR 160 HB 0.13 -0.01 0.15 -0.04 4.32 4.55 1a45A1 THR 160 HG23 0.13 0.02 -0.03 -0.04 1.22 1.30 1a45A1 ASN 161 H 0.04 0.20 -0.04 -0.55 8.53 8.19 1a45A1 ASN 161 HA -0.31 0.15 0.57 -0.75 4.76 4.42 1a45A1 ASN 161 HB2 -0.07 -0.07 0.16 -0.04 2.88 2.85 1a45A1 ASN 161 HB3 0.00 0.12 -0.06 -0.04 2.79 2.81 1a45A1 ASN 161 HD21 0.12 0.03 -0.01 -0.04 7.03 7.13 1a45A1 ASN 161 HD22 0.07 0.05 -0.07 -0.04 7.74 7.76 1a45A1 ALA 162 H -0.34 0.13 0.11 -0.55 8.40 7.76 1a45A1 ALA 162 HA -0.19 0.21 0.79 -0.75 4.34 4.40 1a45A1 ALA 162 HB3 -0.18 0.01 0.10 -0.04 1.41 1.31 1a45A1 ARG 163 H 0.03 -0.04 -0.15 -0.55 8.46 7.74 1a45A1 ARG 163 HA 0.11 0.06 0.56 -0.75 4.34 4.31 1a45A1 ARG 163 HB2 0.11 -0.10 0.12 -0.04 1.90 1.98 1a45A1 ARG 163 HB3 0.12 0.16 0.01 -0.04 1.80 2.05 1a45A1 ARG 163 HG2 0.05 0.07 0.07 -0.04 1.67 1.81 1a45A1 ARG 163 HG3 0.03 -0.09 0.05 -0.04 1.67 1.62 1a45A1 ARG 163 HD2 0.07 0.01 -0.00 -0.04 3.22 3.25 1a45A1 ARG 163 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 1a45A1 VAL 164 H 0.24 0.25 0.34 -0.55 8.24 8.52 1a45A1 VAL 164 HA 0.15 0.19 0.72 -0.75 4.13 4.44 1a45A1 VAL 164 HB 0.01 -0.04 -0.02 -0.04 2.12 2.03 1a45A1 VAL 164 HG13 0.06 0.02 -0.26 -0.04 0.97 0.75 1a45A1 VAL 164 HG23 0.12 -0.00 -0.06 -0.04 0.95 0.96 1a45A1 GLY 165 H 0.09 0.54 0.13 -0.55 8.43 8.65 1a45A1 GLY 165 HA2 0.08 0.05 0.78 -0.51 4.01 4.40 1a45A1 GLY 165 HA3 0.06 -0.13 -0.48 -0.51 4.01 2.95 1a45A1 SER 166 H 0.09 0.32 0.21 -0.55 8.46 8.52 1a45A1 SER 166 HA -0.01 0.10 0.52 -0.75 4.49 4.35 1a45A1 SER 166 HB2 -0.25 0.06 0.13 -0.04 3.95 3.85 1a45A1 SER 166 HB3 -0.27 0.09 -0.03 -0.04 3.93 3.68 1a45A1 LEU 167 H 0.18 0.65 0.30 -0.55 8.37 8.96 1a45A1 LEU 167 HA 0.20 0.33 1.03 -0.75 4.35 5.16 1a45A1 LEU 167 HB2 0.07 -0.06 0.04 -0.04 1.64 1.64 1a45A1 LEU 167 HB3 0.20 -0.02 -0.12 -0.04 1.64 1.65 1a45A1 LEU 167 HG -0.27 0.03 -0.12 -0.04 1.64 1.24 1a45A1 LEU 167 HD13 -0.30 -0.01 -0.16 -0.04 0.93 0.42 1a45A1 LEU 167 HD23 -0.30 0.04 -0.21 -0.04 0.89 0.38 1a45A1 ARG 168 H 0.28 0.70 0.26 -0.55 8.46 9.16 1a45A1 ARG 168 HA 0.19 0.05 0.94 -0.75 4.34 4.76 1a45A1 ARG 168 HB2 -0.15 0.02 0.03 -0.04 1.90 1.76 1a45A1 ARG 168 HB3 -0.07 -0.04 -0.26 -0.04 1.80 1.39 1a45A1 ARG 168 HG2 0.33 0.00 -0.10 -0.04 1.67 1.86 1a45A1 ARG 168 HG3 -0.09 -0.03 -0.18 -0.04 1.67 1.33 1a45A1 ARG 168 HD2 -0.00 0.01 -0.12 -0.04 3.22 3.07 1a45A1 ARG 168 HD3 -0.12 0.04 -0.09 -0.04 3.22 3.00 1a45A1 ARG 169 H -0.28 0.07 0.03 -0.55 8.46 7.73 1a45A1 ARG 169 HA -1.06 0.10 0.51 -0.75 4.34 3.13 1a45A1 ARG 169 HB2 -0.66 -0.05 0.03 -0.04 1.90 1.18 1a45A1 ARG 169 HB3 -1.81 0.09 -0.09 -0.04 1.80 -0.05 1a45A1 ARG 169 HG2 -2.43 0.07 -0.15 -0.04 1.67 -0.89 1a45A1 ARG 169 HG3 -1.12 -0.09 -0.18 -0.04 1.67 0.23 1a45A1 ARG 169 HD2 -0.53 0.02 -0.00 -0.04 3.22 2.66 1a45A1 ARG 169 HD3 -0.28 0.18 0.01 -0.04 3.22 3.09 1a45A1 ALA 170 H -0.38 0.50 0.24 -0.55 8.40 8.22 1a45A1 ALA 170 HA -0.42 0.07 0.53 -0.75 4.34 3.77 1a45A1 ALA 170 HB3 -0.13 0.01 -0.02 -0.04 1.41 1.22 1a45A1 VAL 171 H -0.19 0.41 0.18 -0.55 8.24 8.09 1a45A1 VAL 171 HA -0.26 0.12 0.73 -0.75 4.13 3.96 1a45A1 VAL 171 HB -0.34 -0.01 -0.29 -0.04 2.12 1.43 1a45A1 VAL 171 HG13 -0.94 0.05 -0.18 -0.04 0.97 -0.14 1a45A1 VAL 171 HG23 -0.34 0.04 0.02 -0.04 0.95 0.62 1a45A1 ASP 172 H -0.29 0.13 0.12 -0.55 8.40 7.81 1a45A1 ASP 172 HA -0.12 0.14 0.65 -0.75 4.63 4.54 1a45A1 ASP 172 HB2 -0.12 0.01 0.05 -0.04 2.71 2.62 1a45A1 ASP 172 HB3 -0.09 -0.00 0.08 -0.04 2.70 2.64 1a45A1 PHE 173 H 0.10 0.24 0.01 -0.55 8.34 8.14 1a45A1 PHE 173 HA 0.01 0.13 0.83 -0.75 4.62 4.84 1a45A1 PHE 173 HB2 0.03 0.04 0.14 -0.04 3.15 3.31 1a45A1 PHE 173 HB3 -0.02 0.01 0.11 -0.04 3.06 3.12 1a45A1 PHE 173 HD2 -0.01 0.01 0.01 -0.04 7.28 7.25 1a45A1 PHE 173 HE2 -0.06 -0.02 -0.03 -0.04 7.38 7.24 1a45A1 PHE 173 HZ -0.08 -0.05 -0.03 -0.04 7.32 7.12 1a45A1 TYR 174 H 0.18 0.14 -0.16 -0.55 8.29 7.89 1a45A1 TYR 174 HA 0.05 0.14 0.17 -0.75 4.56 4.17 1a45A1 TYR 174 HB2 0.04 0.02 -0.24 -0.04 3.06 2.84 1a45A1 TYR 174 HB3 0.02 -0.01 0.01 -0.04 2.98 2.96 1a45A1 TYR 174 HD2 0.02 0.06 0.03 -0.04 7.15 7.22 1a45A1 TYR 174 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.79