============================================================================= 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 35.861 -0.531 58.780 -99.200 -91.000 TYR 6 0.840 31.830 -3.832 65.913 -99.200 -91.000 PHE 11 1.000 26.687 -6.016 64.835 -99.200 -91.000 HIS 15 0.900 35.011 -1.667 69.209 -99.200 -91.000 TYR 16 0.840 40.205 2.367 62.319 -99.200 -91.000 HIS 22 0.900 41.336 4.807 57.552 -99.200 -91.000 TYR 28 0.840 44.065 1.975 61.777 -99.200 -91.000 PHE 29 1.000 39.639 -3.571 60.343 -99.200 -91.000 TRP 42 1.040 31.110 4.034 54.881 -99.200 -91.000 TRP6 42 1.020 33.155 5.042 55.466 -99.200 -91.000 TYR 45 0.840 37.684 -0.660 47.181 -99.200 -91.000 PHE 50 1.000 41.675 3.174 48.168 -99.200 -91.000 TYR 55 0.840 33.566 -7.807 49.709 -99.200 -91.000 PHE 56 1.000 26.239 0.638 48.155 -99.200 -91.000 TYR 62 0.840 25.875 -4.390 56.269 -99.200 -91.000 TYR 65 0.840 32.570 -13.967 55.712 -99.200 -91.000 TRP 68 1.040 30.810 -7.555 53.850 -99.200 -91.000 TRP6 68 1.020 30.935 -7.486 56.217 -99.200 -91.000 PHE 71 1.000 33.506 -13.421 46.084 -99.200 -91.000 HIS 83 0.900 23.346 12.871 47.846 -99.200 -91.000 HIS 87 0.900 23.248 7.966 41.267 -99.200 -91.000 TYR 92 0.840 28.689 3.472 24.822 -99.200 -91.000 TYR 97 0.840 33.504 4.184 25.796 -99.200 -91.000 HIS 110 0.900 18.221 -10.701 33.856 -99.200 -91.000 PHE 115 1.000 18.870 -1.611 29.260 -99.200 -91.000 HIS 116 0.900 14.713 -8.318 25.724 -99.200 -91.000 PHE 117 1.000 22.569 -3.161 24.920 -99.200 -91.000 PHE 120 1.000 23.792 -5.769 28.857 -99.200 -91.000 HIS 121 0.900 31.456 -7.745 26.231 -99.200 -91.000 PHE 123 1.000 28.978 -0.962 31.875 -99.200 -91.000 HIS 124 0.900 31.147 8.777 29.353 -99.200 -91.000 TYR 129 0.840 30.974 8.944 43.042 -99.200 -91.000 TRP 130 1.040 25.691 4.882 38.101 -99.200 -91.000 TRP6 130 1.020 23.586 4.173 37.285 -99.200 -91.000 TYR 133 0.840 25.463 -5.183 42.725 -99.200 -91.000 TYR 138 0.840 20.127 -4.533 41.910 -99.200 -91.000 TYR 143 0.840 33.532 -6.249 39.214 -99.200 -91.000 TYR 150 0.840 34.538 3.046 34.835 -99.200 -91.000 TYR 153 0.840 38.294 -7.955 30.555 -99.200 -91.000 HIS 154 0.900 41.909 -5.898 31.005 -99.200 -91.000 TRP 156 1.040 34.081 -3.526 35.181 -99.200 -91.000 TRP6 156 1.020 33.625 -3.077 32.904 -99.200 -91.000 PHE 172 1.000 20.008 1.357 50.378 -99.200 -91.000 TYR 173 0.840 19.252 -0.240 58.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5dB1 GLY 1 HA2 0.08 -0.11 -0.01 -0.51 4.01 3.46 1a5dB1 GLY 1 HA3 -0.00 -0.06 0.07 -0.51 4.01 3.50 1a5dB1 LYS 2 H 0.29 0.46 0.26 -0.55 8.42 8.88 1a5dB1 LYS 2 HA 0.16 0.43 0.82 -0.75 4.32 4.98 1a5dB1 LYS 2 HB2 0.04 0.12 -0.08 -0.04 1.87 1.90 1a5dB1 LYS 2 HB3 0.01 -0.14 0.05 -0.04 1.79 1.68 1a5dB1 LYS 2 HG2 -0.14 -0.01 -0.17 -0.04 1.46 1.09 1a5dB1 LYS 2 HG3 -0.08 0.01 0.00 -0.04 1.46 1.35 1a5dB1 LYS 2 HD2 -0.06 -0.05 -0.06 -0.04 1.69 1.49 1a5dB1 LYS 2 HD3 -0.09 -0.03 -0.08 -0.04 1.68 1.44 1a5dB1 LYS 2 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.91 1a5dB1 LYS 2 HE3 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1a5dB1 ILE 3 H -0.38 0.66 0.41 -0.55 8.25 8.39 1a5dB1 ILE 3 HA -0.50 0.17 0.89 -0.75 4.18 3.99 1a5dB1 ILE 3 HB -1.63 0.05 -0.21 -0.04 1.89 0.06 1a5dB1 ILE 3 HG12 -1.48 -0.00 -0.30 -0.04 1.49 -0.34 1a5dB1 ILE 3 HG13 -0.75 -0.01 -0.18 -0.04 1.21 0.23 1a5dB1 ILE 3 HG23 -1.65 0.02 -0.18 -0.04 0.93 -0.92 1a5dB1 ILE 3 HD13 -0.88 -0.00 -0.22 -0.04 0.88 -0.26 1a5dB1 THR 4 H -0.57 0.36 0.21 -0.55 8.28 7.74 1a5dB1 THR 4 HA -0.58 0.36 1.10 -0.75 4.39 4.51 1a5dB1 THR 4 HB -0.31 -0.05 0.11 -0.04 4.32 4.03 1a5dB1 THR 4 HG23 -0.60 0.00 -0.26 -0.04 1.22 0.31 1a5dB1 PHE 5 H -0.31 0.64 0.31 -0.55 8.34 8.43 1a5dB1 PHE 5 HA -0.30 0.18 0.95 -0.75 4.62 4.69 1a5dB1 PHE 5 HB2 -1.00 -0.03 0.02 -0.04 3.15 2.09 1a5dB1 PHE 5 HB3 -0.86 0.04 -0.03 -0.04 3.06 2.18 1a5dB1 PHE 5 HD2 -0.11 0.06 -0.10 -0.04 7.28 7.09 1a5dB1 PHE 5 HE2 -0.20 -0.01 -0.22 -0.04 7.38 6.92 1a5dB1 PHE 5 HZ -0.32 -0.00 -0.23 -0.04 7.32 6.73 1a5dB1 TYR 6 H 0.11 0.67 0.38 -0.55 8.29 8.90 1a5dB1 TYR 6 HA 0.07 0.33 1.00 -0.75 4.56 5.21 1a5dB1 TYR 6 HB2 0.07 -0.15 0.08 -0.04 3.06 3.02 1a5dB1 TYR 6 HB3 0.08 0.35 0.03 -0.04 2.98 3.40 1a5dB1 TYR 6 HD2 0.19 0.12 -0.46 -0.04 7.15 6.95 1a5dB1 TYR 6 HE2 -0.08 -0.02 -0.19 -0.04 6.85 6.51 1a5dB1 GLU 7 H 0.16 0.53 0.28 -0.55 8.60 9.01 1a5dB1 GLU 7 HA 0.10 0.33 0.54 -0.75 4.29 4.51 1a5dB1 GLU 7 HB2 0.11 -0.11 0.29 -0.04 2.09 2.34 1a5dB1 GLU 7 HB3 0.10 -0.06 0.05 -0.04 1.99 2.03 1a5dB1 GLU 7 HG2 0.18 0.13 0.20 -0.04 2.34 2.81 1a5dB1 GLU 7 HG3 0.15 0.13 0.08 -0.04 2.34 2.66 1a5dB1 ASP 8 H 0.12 0.28 0.01 -0.55 8.40 8.27 1a5dB1 ASP 8 HA 0.06 0.12 0.72 -0.75 4.63 4.78 1a5dB1 ASP 8 HB2 0.05 -0.02 -0.23 -0.04 2.71 2.47 1a5dB1 ASP 8 HB3 0.02 0.00 0.04 -0.04 2.70 2.72 1a5dB1 ARG 9 H -0.01 0.07 0.10 -0.55 8.46 8.07 1a5dB1 ARG 9 HA -0.10 0.13 0.18 -0.75 4.34 3.80 1a5dB1 ARG 9 HB2 -0.15 0.31 0.34 -0.04 1.90 2.36 1a5dB1 ARG 9 HB3 -0.06 -0.06 0.20 -0.04 1.80 1.84 1a5dB1 ARG 9 HG2 -0.05 -0.05 0.07 -0.04 1.67 1.61 1a5dB1 ARG 9 HG3 -0.08 -0.02 -0.16 -0.04 1.67 1.37 1a5dB1 ARG 9 HD2 -0.10 -0.02 0.04 -0.04 3.22 3.09 1a5dB1 ARG 9 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.08 1a5dB1 GLY 10 H -0.41 0.67 0.36 -0.55 8.43 8.50 1a5dB1 GLY 10 HA2 -0.54 -0.02 0.37 -0.51 4.01 3.31 1a5dB1 GLY 10 HA3 -0.21 0.05 0.37 -0.51 4.01 3.70 1a5dB1 PHE 11 H -0.72 0.05 -0.35 -0.55 8.34 6.77 1a5dB1 PHE 11 HA -1.10 0.02 0.12 -0.75 4.62 2.90 1a5dB1 PHE 11 HB2 -0.35 0.16 0.19 -0.04 3.15 3.11 1a5dB1 PHE 11 HB3 -0.94 -0.01 0.05 -0.04 3.06 2.11 1a5dB1 PHE 11 HD2 -0.25 0.11 -0.26 -0.04 7.28 6.83 1a5dB1 PHE 11 HE2 0.01 0.08 -0.15 -0.04 7.38 7.28 1a5dB1 PHE 11 HZ 0.00 -0.05 -0.22 -0.04 7.32 7.01 1a5dB1 GLN 12 H -0.10 0.26 -0.32 -0.55 8.47 7.76 1a5dB1 GLN 12 HA 0.06 0.23 0.82 -0.75 4.36 4.72 1a5dB1 GLN 12 HB2 0.00 0.01 -0.14 -0.04 2.15 1.98 1a5dB1 GLN 12 HB3 0.04 -0.17 0.07 -0.04 2.02 1.92 1a5dB1 GLN 12 HG2 -0.04 0.13 -0.29 -0.04 2.40 2.16 1a5dB1 GLN 12 HG3 -0.00 -0.08 -0.08 -0.04 2.39 2.19 1a5dB1 GLN 12 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.87 1a5dB1 GLN 12 HE22 0.00 -0.02 -0.07 -0.04 7.69 7.57 1a5dB1 GLY 13 H 0.11 0.10 0.12 -0.55 8.43 8.21 1a5dB1 GLY 13 HA2 0.09 0.01 0.36 -0.51 4.01 3.97 1a5dB1 GLY 13 HA3 0.12 -0.07 0.61 -0.51 4.01 4.16 1a5dB1 ARG 14 H 0.09 0.02 0.24 -0.55 8.46 8.26 1a5dB1 ARG 14 HA -0.05 0.08 0.56 -0.75 4.34 4.17 1a5dB1 ARG 14 HB2 0.02 0.02 0.19 -0.04 1.90 2.08 1a5dB1 ARG 14 HB3 0.07 -0.11 0.23 -0.04 1.80 1.95 1a5dB1 ARG 14 HG2 0.11 -0.02 -0.46 -0.04 1.67 1.26 1a5dB1 ARG 14 HG3 0.05 0.08 0.12 -0.04 1.67 1.88 1a5dB1 ARG 14 HD2 0.13 -0.24 0.11 -0.04 3.22 3.19 1a5dB1 ARG 14 HD3 0.18 0.66 0.28 -0.04 3.22 4.30 1a5dB1 HIS 15 H -0.29 0.20 0.27 -0.55 8.41 8.05 1a5dB1 HIS 15 HA -0.11 0.35 0.83 -0.75 4.63 4.94 1a5dB1 HIS 15 HB2 -0.60 -0.06 -0.02 -0.04 3.26 2.55 1a5dB1 HIS 15 HB3 -0.38 0.06 -0.17 -0.04 3.20 2.66 1a5dB1 HIS 15 HD2 -0.06 -0.05 -0.21 -0.04 6.97 6.60 1a5dB1 HIS 15 HE1 0.12 -0.02 -0.04 -0.04 7.75 7.77 1a5dB1 TYR 16 H 0.02 0.47 0.25 -0.55 8.29 8.47 1a5dB1 TYR 16 HA 0.07 0.11 0.75 -0.75 4.56 4.73 1a5dB1 TYR 16 HB2 0.35 0.10 -0.17 -0.04 3.06 3.30 1a5dB1 TYR 16 HB3 0.36 -0.08 0.06 -0.04 2.98 3.28 1a5dB1 TYR 16 HD2 0.15 -0.03 -0.03 -0.04 7.15 7.20 1a5dB1 TYR 16 HE2 -0.59 -0.05 -0.05 -0.04 6.85 6.13 1a5dB1 GLU 17 H -0.26 0.16 0.15 -0.55 8.60 8.11 1a5dB1 GLU 17 HA -0.36 0.18 0.92 -0.75 4.29 4.28 1a5dB1 GLU 17 HB2 -0.14 -0.04 0.07 -0.04 2.09 1.95 1a5dB1 GLU 17 HB3 -0.20 -0.01 0.06 -0.04 1.99 1.80 1a5dB1 GLU 17 HG2 -0.16 0.02 -0.06 -0.04 2.34 2.09 1a5dB1 GLU 17 HG3 -0.23 0.04 -0.00 -0.04 2.34 2.11 1a5dB1 CYS 18 H -0.37 0.70 0.43 -0.55 8.50 8.71 1a5dB1 CYS 18 HA -0.21 0.09 0.89 -0.75 4.58 4.61 1a5dB1 CYS 18 HB2 -0.19 0.05 -0.31 -0.04 2.97 2.48 1a5dB1 CYS 18 HB3 -0.18 0.04 -0.07 -0.04 2.97 2.72 1a5dB1 SER 19 H 0.15 0.08 0.17 -0.55 8.46 8.31 1a5dB1 SER 19 HA 0.46 0.25 0.67 -0.75 4.49 5.11 1a5dB1 SER 19 HB2 0.11 0.16 0.28 -0.04 3.95 4.46 1a5dB1 SER 19 HB3 0.08 -0.02 0.03 -0.04 3.93 3.98 1a5dB1 THR 20 H 0.41 0.09 0.08 -0.55 8.28 8.31 1a5dB1 THR 20 HA 0.14 0.24 0.94 -0.75 4.39 4.95 1a5dB1 THR 20 HB 0.06 -0.06 0.16 -0.04 4.32 4.44 1a5dB1 THR 20 HG23 0.06 -0.01 -0.16 -0.04 1.22 1.07 1a5dB1 ASP 21 H 0.11 0.11 0.16 -0.55 8.40 8.22 1a5dB1 ASP 21 HA 0.35 0.12 0.43 -0.75 4.63 4.77 1a5dB1 ASP 21 HB2 0.10 -0.04 0.13 -0.04 2.71 2.87 1a5dB1 ASP 21 HB3 0.23 0.04 0.07 -0.04 2.70 3.01 1a5dB1 HIS 22 H 0.48 0.60 0.27 -0.55 8.41 9.20 1a5dB1 HIS 22 HA 0.16 0.11 0.68 -0.75 4.63 4.83 1a5dB1 HIS 22 HB2 0.21 0.01 -0.06 -0.04 3.26 3.38 1a5dB1 HIS 22 HB3 0.09 -0.06 -0.21 -0.04 3.20 2.97 1a5dB1 HIS 22 HD2 0.20 0.04 -0.03 -0.04 6.97 7.13 1a5dB1 HIS 22 HE1 0.15 -0.09 -0.01 -0.04 7.75 7.76 1a5dB1 SER 23 H 0.09 0.19 0.14 -0.55 8.46 8.33 1a5dB1 SER 23 HA -0.68 0.11 0.71 -0.75 4.49 3.87 1a5dB1 SER 23 HB2 -0.19 -0.02 0.16 -0.04 3.95 3.86 1a5dB1 SER 23 HB3 0.04 0.05 0.10 -0.04 3.93 4.08 1a5dB1 ASN 24 H 0.04 0.11 -0.06 -0.55 8.53 8.07 1a5dB1 ASN 24 HA -0.13 0.31 0.93 -0.75 4.76 5.12 1a5dB1 ASN 24 HB2 -0.09 0.02 -0.13 -0.04 2.88 2.64 1a5dB1 ASN 24 HB3 -0.05 -0.01 0.12 -0.04 2.79 2.80 1a5dB1 ASN 24 HD21 -0.12 0.02 -0.02 -0.04 7.03 6.86 1a5dB1 ASN 24 HD22 -0.09 -0.00 0.00 -0.04 7.74 7.61 1a5dB1 LEU 25 H -0.18 0.80 0.20 -0.55 8.37 8.64 1a5dB1 LEU 25 HA -0.08 0.13 0.65 -0.75 4.35 4.30 1a5dB1 LEU 25 HB2 -0.44 0.07 -0.12 -0.04 1.64 1.11 1a5dB1 LEU 25 HB3 -0.85 -0.01 -0.03 -0.04 1.64 0.71 1a5dB1 LEU 25 HG -0.12 -0.04 -0.48 -0.04 1.64 0.95 1a5dB1 LEU 25 HD13 -0.33 -0.01 -0.42 -0.04 0.93 0.14 1a5dB1 LEU 25 HD23 -0.36 0.01 -0.17 -0.04 0.89 0.33 1a5dB1 GLN 26 H -0.26 0.03 -0.03 -0.55 8.47 7.66 1a5dB1 GLN 26 HA -0.37 0.27 0.39 -0.75 4.36 3.90 1a5dB1 GLN 26 HB2 -0.19 -0.03 0.05 -0.04 2.15 1.94 1a5dB1 GLN 26 HB3 -0.18 0.00 -0.01 -0.04 2.02 1.79 1a5dB1 GLN 26 HG2 -0.15 0.08 0.10 -0.04 2.40 2.39 1a5dB1 GLN 26 HG3 -0.18 -0.06 0.13 -0.04 2.39 2.24 1a5dB1 GLN 26 HE21 -0.08 -0.02 0.02 -0.04 6.97 6.85 1a5dB1 GLN 26 HE22 -0.10 0.02 0.00 -0.04 7.69 7.56 1a5dB1 PRO 27 HA -0.35 0.06 0.43 -0.51 4.44 4.07 1a5dB1 PRO 27 HB2 -1.19 0.04 -0.04 -0.04 2.28 1.05 1a5dB1 PRO 27 HB3 -0.45 -0.01 0.09 -0.04 2.02 1.62 1a5dB1 PRO 27 HG2 -0.27 0.04 0.00 -0.04 2.03 1.76 1a5dB1 PRO 27 HG3 -0.25 -0.00 -0.02 -0.04 2.03 1.71 1a5dB1 PRO 27 HD2 -0.39 0.23 -0.32 -0.04 3.68 3.16 1a5dB1 PRO 27 HD3 -0.26 -0.05 -0.13 -0.04 3.65 3.16 1a5dB1 TYR 28 H -0.62 0.60 -0.34 -0.55 8.29 7.38 1a5dB1 TYR 28 HA -0.19 0.14 0.92 -0.75 4.56 4.68 1a5dB1 TYR 28 HB2 -0.77 0.07 0.04 -0.04 3.06 2.36 1a5dB1 TYR 28 HB3 -0.56 -0.06 -0.02 -0.04 2.98 2.30 1a5dB1 TYR 28 HD2 -0.47 0.04 0.03 -0.04 7.15 6.70 1a5dB1 TYR 28 HE2 -0.01 0.01 -0.00 -0.04 6.85 6.80 1a5dB1 PHE 29 H -0.63 0.38 0.10 -0.55 8.34 7.64 1a5dB1 PHE 29 HA -0.01 0.05 0.47 -0.75 4.62 4.37 1a5dB1 PHE 29 HB2 0.03 -0.01 0.03 -0.04 3.15 3.16 1a5dB1 PHE 29 HB3 0.05 0.08 -0.14 -0.04 3.06 3.01 1a5dB1 PHE 29 HD2 0.01 0.01 -0.46 -0.04 7.28 6.80 1a5dB1 PHE 29 HE2 -0.18 0.02 -0.17 -0.04 7.38 7.02 1a5dB1 PHE 29 HZ -0.99 -0.05 -0.21 -0.04 7.32 6.04 1a5dB1 SER 30 H 0.16 0.05 0.16 -0.55 8.46 8.29 1a5dB1 SER 30 HA -0.03 0.18 0.72 -0.75 4.49 4.61 1a5dB1 SER 30 HB2 0.05 -0.01 0.00 -0.04 3.95 3.95 1a5dB1 SER 30 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 1a5dB1 ARG 31 H 0.22 0.13 0.19 -0.55 8.46 8.44 1a5dB1 ARG 31 HA 0.13 0.23 0.79 -0.75 4.34 4.74 1a5dB1 ARG 31 HB2 0.07 0.03 0.09 -0.04 1.90 2.05 1a5dB1 ARG 31 HB3 0.06 -0.01 -0.08 -0.04 1.80 1.74 1a5dB1 ARG 31 HG2 0.10 -0.18 0.07 -0.04 1.67 1.62 1a5dB1 ARG 31 HG3 0.10 0.20 -0.09 -0.04 1.67 1.84 1a5dB1 ARG 31 HD2 0.06 0.02 -0.04 -0.04 3.22 3.21 1a5dB1 ARG 31 HD3 0.05 -0.02 -0.05 -0.04 3.22 3.16 1a5dB1 CYS 32 H 0.14 0.78 0.23 -0.55 8.50 9.11 1a5dB1 CYS 32 HA 0.07 0.33 0.90 -0.75 4.58 5.13 1a5dB1 CYS 32 HB2 0.14 0.02 -0.25 -0.04 2.97 2.84 1a5dB1 CYS 32 HB3 0.24 -0.04 -0.10 -0.04 2.97 3.04 1a5dB1 ASN 33 H 0.17 0.59 0.12 -0.55 8.53 8.87 1a5dB1 ASN 33 HA 0.22 0.09 0.96 -0.75 4.76 5.27 1a5dB1 ASN 33 HB2 0.10 0.21 -0.34 -0.04 2.88 2.80 1a5dB1 ASN 33 HB3 0.06 -0.16 -0.08 -0.04 2.79 2.57 1a5dB1 ASN 33 HD21 0.07 -0.10 -0.03 -0.04 7.03 6.93 1a5dB1 ASN 33 HD22 0.09 0.64 0.07 -0.04 7.74 8.50 1a5dB1 SER 34 H 0.28 0.42 0.09 -0.55 8.46 8.71 1a5dB1 SER 34 HA 0.24 0.27 0.72 -0.75 4.49 4.97 1a5dB1 SER 34 HB2 -0.09 0.08 -0.17 -0.04 3.95 3.73 1a5dB1 SER 34 HB3 0.13 0.05 -0.03 -0.04 3.93 4.03 1a5dB1 VAL 35 H 0.50 0.53 0.23 -0.55 8.24 8.95 1a5dB1 VAL 35 HA 0.13 0.34 1.00 -0.75 4.13 4.85 1a5dB1 VAL 35 HB -0.22 -0.02 -0.06 -0.04 2.12 1.78 1a5dB1 VAL 35 HG13 -0.39 -0.01 -0.27 -0.04 0.97 0.27 1a5dB1 VAL 35 HG23 -0.35 -0.01 -0.29 -0.04 0.95 0.27 1a5dB1 ARG 36 H -0.06 0.54 0.23 -0.55 8.46 8.61 1a5dB1 ARG 36 HA 0.06 0.23 1.09 -0.75 4.34 4.97 1a5dB1 ARG 36 HB2 0.13 -0.01 0.11 -0.04 1.90 2.09 1a5dB1 ARG 36 HB3 -0.09 0.01 0.01 -0.04 1.80 1.69 1a5dB1 ARG 36 HG2 -0.29 0.03 0.08 -0.04 1.67 1.46 1a5dB1 ARG 36 HG3 -0.21 -0.05 -0.21 -0.04 1.67 1.15 1a5dB1 ARG 36 HD2 -0.17 0.00 -0.07 -0.04 3.22 2.94 1a5dB1 ARG 36 HD3 -0.20 0.01 -0.06 -0.04 3.22 2.92 1a5dB1 VAL 37 H -0.02 0.55 0.14 -0.55 8.24 8.37 1a5dB1 VAL 37 HA -0.24 0.06 0.83 -0.75 4.13 4.03 1a5dB1 VAL 37 HB -0.04 -0.00 0.13 -0.04 2.12 2.17 1a5dB1 VAL 37 HG13 0.08 0.00 -0.48 -0.04 0.97 0.53 1a5dB1 VAL 37 HG23 -0.17 -0.03 -0.22 -0.04 0.95 0.49 1a5dB1 ASP 38 H -0.12 0.41 0.28 -0.55 8.40 8.43 1a5dB1 ASP 38 HA -0.06 0.02 0.50 -0.75 4.63 4.34 1a5dB1 ASP 38 HB2 -0.08 -0.03 0.03 -0.04 2.71 2.59 1a5dB1 ASP 38 HB3 -0.02 0.03 0.18 -0.04 2.70 2.84 1a5dB1 SER 39 H 0.07 0.48 0.26 -0.55 8.46 8.73 1a5dB1 SER 39 HA 0.01 0.08 0.58 -0.75 4.49 4.40 1a5dB1 SER 39 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 1a5dB1 SER 39 HB3 0.00 0.09 -0.06 -0.04 3.93 3.92 1a5dB1 GLY 40 H -0.01 0.07 0.08 -0.55 8.43 8.03 1a5dB1 GLY 40 HA2 -0.10 0.03 0.35 -0.51 4.01 3.77 1a5dB1 GLY 40 HA3 -0.04 0.22 0.72 -0.51 4.01 4.41 1a5dB1 CYS 41 H -0.25 0.28 0.15 -0.55 8.50 8.13 1a5dB1 CYS 41 HA 0.09 0.23 0.93 -0.75 4.58 5.09 1a5dB1 CYS 41 HB2 -0.08 0.09 0.12 -0.04 2.97 3.07 1a5dB1 CYS 41 HB3 0.23 0.03 -0.04 -0.04 2.97 3.15 1a5dB1 TRP 42 H 0.32 0.94 0.34 -0.55 7.97 9.02 1a5dB1 TRP 42 HA 0.06 0.24 1.15 -0.75 4.62 5.32 1a5dB1 TRP 42 HB2 -0.06 -0.03 -0.08 -0.04 3.23 3.03 1a5dB1 TRP 42 HB3 0.05 0.00 -0.13 -0.04 3.23 3.11 1a5dB1 TRP 42 HD1 -0.09 0.16 -0.51 -0.04 7.22 6.74 1a5dB1 TRP 42 HE1 -0.08 0.25 -0.21 -0.04 10.20 10.13 1a5dB1 TRP 42 HE3 0.14 0.00 -0.41 -0.04 7.59 7.28 1a5dB1 TRP 42 HZ2 -0.04 0.02 -0.58 -0.04 7.44 6.80 1a5dB1 TRP 42 HZ3 0.18 0.12 -0.46 -0.04 7.13 6.93 1a5dB1 TRP 42 HH2 0.05 -0.12 -0.61 -0.04 7.19 6.47 1a5dB1 MET 43 H 0.31 0.54 0.21 -0.55 8.47 8.98 1a5dB1 MET 43 HA 0.10 0.29 0.87 -0.75 4.52 5.02 1a5dB1 MET 43 HB2 0.10 -0.02 -0.08 -0.04 2.15 2.11 1a5dB1 MET 43 HB3 0.15 -0.06 0.09 -0.04 2.03 2.17 1a5dB1 MET 43 HG2 -0.00 -0.04 -0.09 -0.04 2.63 2.46 1a5dB1 MET 43 HG3 -0.42 0.05 -0.13 -0.04 2.56 2.02 1a5dB1 MET 43 HE3 -0.10 -0.03 -0.37 -0.04 2.10 1.56 1a5dB1 LEU 44 H 0.01 0.87 0.27 -0.55 8.37 8.97 1a5dB1 LEU 44 HA 0.16 0.13 0.95 -0.75 4.35 4.84 1a5dB1 LEU 44 HB2 -0.06 0.07 0.08 -0.04 1.64 1.68 1a5dB1 LEU 44 HB3 0.06 0.03 -0.01 -0.04 1.64 1.67 1a5dB1 LEU 44 HG 0.09 0.01 -0.06 -0.04 1.64 1.64 1a5dB1 LEU 44 HD13 0.09 0.01 -0.28 -0.04 0.93 0.70 1a5dB1 LEU 44 HD23 -0.52 -0.00 -0.17 -0.04 0.89 0.17 1a5dB1 TYR 45 H 0.26 0.58 0.30 -0.55 8.29 8.88 1a5dB1 TYR 45 HA 0.02 0.33 0.97 -0.75 4.56 5.13 1a5dB1 TYR 45 HB2 0.07 -0.12 -0.01 -0.04 3.06 2.96 1a5dB1 TYR 45 HB3 0.05 0.19 -0.07 -0.04 2.98 3.11 1a5dB1 TYR 45 HD2 0.19 0.06 -0.44 -0.04 7.15 6.92 1a5dB1 TYR 45 HE2 0.19 0.02 -0.14 -0.04 6.85 6.88 1a5dB1 GLU 46 H 0.09 0.57 0.17 -0.55 8.60 8.88 1a5dB1 GLU 46 HA 0.18 0.17 0.30 -0.75 4.29 4.18 1a5dB1 GLU 46 HB2 0.17 0.06 0.15 -0.04 2.09 2.42 1a5dB1 GLU 46 HB3 0.04 -0.17 0.26 -0.04 1.99 2.08 1a5dB1 GLU 46 HG2 0.07 0.02 -0.15 -0.04 2.34 2.25 1a5dB1 GLU 46 HG3 0.13 -0.03 0.05 -0.04 2.34 2.44 1a5dB1 GLN 47 H 0.09 0.70 0.05 -0.55 8.47 8.76 1a5dB1 GLN 47 HA 0.00 0.18 0.83 -0.75 4.36 4.62 1a5dB1 GLN 47 HB2 0.02 -0.06 -0.40 -0.04 2.15 1.67 1a5dB1 GLN 47 HB3 -0.01 0.08 0.01 -0.04 2.02 2.05 1a5dB1 GLN 47 HG2 0.01 0.03 -0.01 -0.04 2.40 2.39 1a5dB1 GLN 47 HG3 0.03 -0.03 -0.40 -0.04 2.39 1.95 1a5dB1 GLN 47 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1a5dB1 GLN 47 HE22 0.01 0.06 -0.05 -0.04 7.69 7.67 1a5dB1 PRO 48 HA -0.17 0.20 0.50 -0.51 4.44 4.46 1a5dB1 PRO 48 HB2 -0.09 0.01 0.01 -0.04 2.28 2.17 1a5dB1 PRO 48 HB3 -0.12 0.03 0.18 -0.04 2.02 2.08 1a5dB1 PRO 48 HG2 -0.07 0.03 0.09 -0.04 2.03 2.04 1a5dB1 PRO 48 HG3 -0.09 0.02 0.12 -0.04 2.03 2.03 1a5dB1 PRO 48 HD2 -0.04 0.09 0.16 -0.04 3.68 3.85 1a5dB1 PRO 48 HD3 -0.04 0.14 0.20 -0.04 3.65 3.91 1a5dB1 ASN 49 H -0.37 0.73 0.37 -0.55 8.53 8.71 1a5dB1 ASN 49 HA -0.72 -0.03 0.40 -0.75 4.76 3.65 1a5dB1 ASN 49 HB2 -0.09 0.08 -0.17 -0.04 2.88 2.65 1a5dB1 ASN 49 HB3 -0.03 0.01 0.17 -0.04 2.79 2.91 1a5dB1 ASN 49 HD21 -0.03 -0.04 0.02 -0.04 7.03 6.94 1a5dB1 ASN 49 HD22 0.02 0.03 0.05 -0.04 7.74 7.79 1a5dB1 PHE 50 H -0.78 0.09 -0.15 -0.55 8.34 6.95 1a5dB1 PHE 50 HA -0.83 -0.00 0.19 -0.75 4.62 3.22 1a5dB1 PHE 50 HB2 -0.34 0.14 0.11 -0.04 3.15 3.02 1a5dB1 PHE 50 HB3 -1.23 -0.01 0.06 -0.04 3.06 1.84 1a5dB1 PHE 50 HD2 -0.22 0.10 -0.26 -0.04 7.28 6.85 1a5dB1 PHE 50 HE2 0.03 0.13 -0.05 -0.04 7.38 7.46 1a5dB1 PHE 50 HZ 0.03 -0.08 -0.17 -0.04 7.32 7.05 1a5dB1 THR 51 H -0.06 0.26 -0.36 -0.55 8.28 7.57 1a5dB1 THR 51 HA 0.10 0.28 0.87 -0.75 4.39 4.89 1a5dB1 THR 51 HB 0.04 -0.17 0.08 -0.04 4.32 4.23 1a5dB1 THR 51 HG23 0.03 0.05 -0.16 -0.04 1.22 1.10 1a5dB1 GLY 52 H 0.07 0.14 0.13 -0.55 8.43 8.23 1a5dB1 GLY 52 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 1a5dB1 GLY 52 HA3 0.04 0.01 0.63 -0.51 4.01 4.18 1a5dB1 CYS 53 H -0.07 0.04 0.18 -0.55 8.50 8.11 1a5dB1 CYS 53 HA -0.28 0.11 0.57 -0.75 4.58 4.22 1a5dB1 CYS 53 HB2 -0.20 -0.06 0.16 -0.04 2.97 2.83 1a5dB1 CYS 53 HB3 -0.69 0.13 0.07 -0.04 2.97 2.44 1a5dB1 GLN 54 H -0.43 0.20 0.32 -0.55 8.47 8.02 1a5dB1 GLN 54 HA -0.52 0.29 0.96 -0.75 4.36 4.32 1a5dB1 GLN 54 HB2 -0.24 0.13 0.02 -0.04 2.15 2.02 1a5dB1 GLN 54 HB3 -0.43 -0.07 -0.03 -0.04 2.02 1.45 1a5dB1 GLN 54 HG2 0.18 0.01 -0.15 -0.04 2.40 2.39 1a5dB1 GLN 54 HG3 0.02 0.04 0.06 -0.04 2.39 2.47 1a5dB1 GLN 54 HE21 0.35 0.13 0.15 -0.04 6.97 7.56 1a5dB1 GLN 54 HE22 0.31 0.06 0.13 -0.04 7.69 8.14 1a5dB1 TYR 55 H -0.23 0.68 0.30 -0.55 8.29 8.49 1a5dB1 TYR 55 HA 0.05 0.16 0.91 -0.75 4.56 4.92 1a5dB1 TYR 55 HB2 -0.11 -0.13 -0.02 -0.04 3.06 2.76 1a5dB1 TYR 55 HB3 0.18 0.18 -0.04 -0.04 2.98 3.25 1a5dB1 TYR 55 HD2 0.15 0.08 -0.19 -0.04 7.15 7.15 1a5dB1 TYR 55 HE2 0.21 0.10 -0.05 -0.04 6.85 7.06 1a5dB1 PHE 56 H 0.28 0.20 0.12 -0.55 8.34 8.38 1a5dB1 PHE 56 HA 0.02 0.26 0.82 -0.75 4.62 4.96 1a5dB1 PHE 56 HB2 -0.01 -0.06 -0.02 -0.04 3.15 3.03 1a5dB1 PHE 56 HB3 0.10 0.01 0.09 -0.04 3.06 3.23 1a5dB1 PHE 56 HD2 0.09 0.12 -0.05 -0.04 7.28 7.40 1a5dB1 PHE 56 HE2 0.05 -0.03 -0.10 -0.04 7.38 7.26 1a5dB1 PHE 56 HZ -0.14 0.02 -0.08 -0.04 7.32 7.08 1a5dB1 LEU 57 H 0.07 0.81 0.36 -0.55 8.37 9.07 1a5dB1 LEU 57 HA -0.30 0.15 0.79 -0.75 4.35 4.23 1a5dB1 LEU 57 HB2 -0.17 -0.05 -0.03 -0.04 1.64 1.35 1a5dB1 LEU 57 HB3 -0.28 0.05 -0.08 -0.04 1.64 1.28 1a5dB1 LEU 57 HG -0.70 0.09 -0.08 -0.04 1.64 0.91 1a5dB1 LEU 57 HD13 -0.45 -0.02 -0.56 -0.04 0.93 -0.14 1a5dB1 LEU 57 HD23 -1.05 -0.02 -0.18 -0.04 0.89 -0.41 1a5dB1 ARG 58 H -0.18 0.19 0.08 -0.55 8.46 8.00 1a5dB1 ARG 58 HA -0.16 0.20 0.86 -0.75 4.34 4.48 1a5dB1 ARG 59 H -0.19 -0.04 0.14 -0.55 8.46 7.82 1a5dB1 ARG 59 HA -0.12 0.07 0.28 -0.75 4.34 3.81 1a5dB1 ARG 59 HB2 -0.08 -0.16 0.11 -0.04 1.90 1.72 1a5dB1 ARG 59 HB3 -0.10 0.09 0.12 -0.04 1.80 1.87 1a5dB1 ARG 59 HG2 -0.15 -0.03 -0.16 -0.04 1.67 1.29 1a5dB1 ARG 59 HG3 -0.06 0.29 -0.09 -0.04 1.67 1.77 1a5dB1 ARG 59 HD2 0.04 0.06 0.05 -0.04 3.22 3.33 1a5dB1 ARG 59 HD3 0.01 -0.12 0.03 -0.04 3.22 3.10 1a5dB1 GLY 60 H -0.26 0.49 0.38 -0.55 8.43 8.49 1a5dB1 GLY 60 HA2 -1.42 -0.04 0.38 -0.51 4.01 2.43 1a5dB1 GLY 60 HA3 -0.85 0.13 0.58 -0.51 4.01 3.37 1a5dB1 ASP 61 H -0.25 0.22 0.24 -0.55 8.40 8.06 1a5dB1 ASP 61 HA 0.03 0.20 1.01 -0.75 4.63 5.12 1a5dB1 ASP 61 HB2 0.04 -0.02 0.14 -0.04 2.71 2.82 1a5dB1 ASP 61 HB3 0.09 -0.02 0.03 -0.04 2.70 2.76 1a5dB1 TYR 62 H 0.58 0.58 0.22 -0.55 8.29 9.12 1a5dB1 TYR 62 HA 0.20 0.20 0.89 -0.75 4.56 5.09 1a5dB1 TYR 62 HB2 0.50 -0.11 0.19 -0.04 3.06 3.60 1a5dB1 TYR 62 HB3 0.54 0.02 0.02 -0.04 2.98 3.52 1a5dB1 TYR 62 HD2 0.19 -0.02 -0.28 -0.04 7.15 7.00 1a5dB1 TYR 62 HE2 0.01 0.13 -0.16 -0.04 6.85 6.79 1a5dB1 PRO 63 HA -0.78 -0.03 0.51 -0.51 4.44 3.63 1a5dB1 PRO 63 HB2 -0.17 0.01 0.10 -0.04 2.28 2.18 1a5dB1 PRO 63 HB3 -0.16 0.06 0.12 -0.04 2.02 2.00 1a5dB1 PRO 63 HG2 -0.04 0.02 0.09 -0.04 2.03 2.05 1a5dB1 PRO 63 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 1a5dB1 PRO 63 HD2 0.08 0.20 0.21 -0.04 3.68 4.12 1a5dB1 PRO 63 HD3 0.22 0.14 -0.04 -0.04 3.65 3.93 1a5dB1 ASP 64 H -0.04 0.23 -0.19 -0.55 8.40 7.85 1a5dB1 ASP 64 HA -0.19 0.34 0.93 -0.75 4.63 4.96 1a5dB1 ASP 64 HB2 -0.27 -0.08 0.00 -0.04 2.71 2.32 1a5dB1 ASP 64 HB3 -0.41 -0.04 0.09 -0.04 2.70 2.30 1a5dB1 TYR 65 H -0.38 0.23 0.19 -0.55 8.29 7.78 1a5dB1 TYR 65 HA -3.51 0.12 0.27 -0.75 4.56 0.68 1a5dB1 TYR 65 HB2 -1.08 0.04 0.11 -0.04 3.06 2.09 1a5dB1 TYR 65 HB3 -0.60 0.14 0.12 -0.04 2.98 2.60 1a5dB1 TYR 65 HD2 -0.30 -0.03 -0.13 -0.04 7.15 6.66 1a5dB1 TYR 65 HE2 -0.10 0.07 -0.22 -0.04 6.85 6.56 1a5dB1 GLN 66 H -0.78 0.05 -0.37 -0.55 8.47 6.83 1a5dB1 GLN 66 HA -0.38 0.15 0.59 -0.75 4.36 3.96 1a5dB1 GLN 66 HB2 -0.36 -0.03 0.02 -0.04 2.15 1.74 1a5dB1 GLN 66 HB3 -0.24 0.06 0.04 -0.04 2.02 1.84 1a5dB1 GLN 66 HG2 -0.31 0.04 0.01 -0.04 2.40 2.09 1a5dB1 GLN 66 HG3 -0.53 0.11 -0.02 -0.04 2.39 1.91 1a5dB1 GLN 66 HE21 -0.47 -0.01 -0.02 -0.04 6.97 6.42 1a5dB1 GLN 66 HE22 -0.36 0.05 -0.03 -0.04 7.69 7.31 1a5dB1 GLN 67 H -0.28 0.37 -0.24 -0.55 8.47 7.77 1a5dB1 GLN 67 HA 0.05 0.07 0.38 -0.75 4.36 4.10 1a5dB1 GLN 67 HB2 0.36 0.11 0.12 -0.04 2.15 2.69 1a5dB1 GLN 67 HB3 0.34 0.07 0.13 -0.04 2.02 2.51 1a5dB1 GLN 67 HG2 -0.06 -0.10 0.09 -0.04 2.40 2.29 1a5dB1 GLN 67 HG3 0.06 -0.08 0.14 -0.04 2.39 2.48 1a5dB1 GLN 67 HE21 -0.02 0.03 0.01 -0.04 6.97 6.94 1a5dB1 GLN 67 HE22 -0.05 -0.06 0.01 -0.04 7.69 7.55 1a5dB1 TRP 68 H -0.26 0.19 -0.53 -0.55 7.97 6.82 1a5dB1 TRP 68 HA 0.08 0.26 0.84 -0.75 4.62 5.05 1a5dB1 TRP 68 HB2 -0.13 0.05 0.04 -0.04 3.23 3.16 1a5dB1 TRP 68 HB3 -0.41 -0.03 -0.11 -0.04 3.23 2.64 1a5dB1 TRP 68 HD1 -0.67 0.01 -0.26 -0.04 7.22 6.26 1a5dB1 TRP 68 HE1 -0.51 0.01 -0.09 -0.04 10.20 9.56 1a5dB1 TRP 68 HE3 -0.19 -0.02 -0.15 -0.04 7.59 7.19 1a5dB1 TRP 68 HZ2 -0.02 0.12 -0.18 -0.04 7.44 7.31 1a5dB1 TRP 68 HZ3 0.07 0.00 -0.26 -0.04 7.13 6.90 1a5dB1 TRP 68 HH2 0.05 -0.08 -0.71 -0.04 7.19 6.41 1a5dB1 MET 69 H -0.01 0.43 -0.28 -0.55 8.47 8.06 1a5dB1 MET 69 HA 0.05 0.02 0.34 -0.75 4.52 4.17 1a5dB1 MET 69 HB2 0.34 0.22 0.29 -0.04 2.15 2.96 1a5dB1 MET 69 HB3 0.25 -0.10 0.22 -0.04 2.03 2.36 1a5dB1 MET 69 HG2 0.12 -0.01 0.00 -0.04 2.63 2.71 1a5dB1 MET 69 HG3 0.22 0.03 -0.32 -0.04 2.56 2.45 1a5dB1 MET 69 HE3 0.11 -0.05 0.12 -0.04 2.10 2.25 1a5dB1 GLY 70 H -0.34 0.38 0.03 -0.55 8.43 7.95 1a5dB1 GLY 70 HA2 -0.32 0.08 0.43 -0.51 4.01 3.68 1a5dB1 GLY 70 HA3 -0.29 0.08 0.28 -0.51 4.01 3.56 1a5dB1 PHE 71 H 0.61 0.14 0.18 -0.55 8.34 8.71 1a5dB1 PHE 71 HA 0.13 0.14 0.64 -0.75 4.62 4.78 1a5dB1 PHE 71 HB2 0.20 -0.04 0.10 -0.04 3.15 3.37 1a5dB1 PHE 71 HB3 0.10 -0.03 0.08 -0.04 3.06 3.17 1a5dB1 PHE 71 HD2 0.19 0.03 -0.04 -0.04 7.28 7.42 1a5dB1 PHE 71 HE2 0.12 0.06 -0.04 -0.04 7.38 7.47 1a5dB1 PHE 71 HZ 0.07 -0.10 -0.04 -0.04 7.32 7.22 1a5dB1 SER 72 H 0.01 0.18 -0.02 -0.55 8.46 8.08 1a5dB1 SER 72 HA -0.40 0.13 0.36 -0.75 4.49 3.83 1a5dB1 SER 72 HB2 -0.09 -0.04 0.17 -0.04 3.95 3.95 1a5dB1 SER 72 HB3 0.04 0.15 -0.21 -0.04 3.93 3.87 1a5dB1 ASP 73 H -0.27 0.16 0.07 -0.55 8.40 7.81 1a5dB1 ASP 73 HA -0.25 0.33 0.89 -0.75 4.63 4.84 1a5dB1 ASP 73 HB2 -0.00 0.05 0.02 -0.04 2.71 2.73 1a5dB1 ASP 73 HB3 -0.30 -0.04 -0.01 -0.04 2.70 2.31 1a5dB1 SER 74 H 0.01 0.06 -0.28 -0.55 8.46 7.71 1a5dB1 SER 74 HA 0.08 0.18 0.86 -0.75 4.49 4.86 1a5dB1 SER 74 HB2 0.10 -0.08 0.14 -0.04 3.95 4.07 1a5dB1 SER 74 HB3 0.06 0.21 0.07 -0.04 3.93 4.23 1a5dB1 VAL 75 H 0.15 0.31 -0.05 -0.55 8.24 8.11 1a5dB1 VAL 75 HA 0.16 0.25 0.50 -0.75 4.13 4.28 1a5dB1 VAL 75 HB 0.20 -0.04 -0.04 -0.04 2.12 2.20 1a5dB1 VAL 75 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.75 1a5dB1 VAL 75 HG23 0.14 -0.01 -0.29 -0.04 0.95 0.75 1a5dB1 ARG 76 H 0.06 0.66 0.09 -0.55 8.46 8.71 1a5dB1 ARG 76 HA -0.18 0.16 0.91 -0.75 4.34 4.49 1a5dB1 ARG 76 HB2 -0.04 0.04 -0.45 -0.04 1.90 1.41 1a5dB1 ARG 76 HB3 -0.11 -0.17 0.04 -0.04 1.80 1.52 1a5dB1 ARG 76 HG2 -0.12 0.03 -0.07 -0.04 1.67 1.47 1a5dB1 ARG 76 HG3 -0.02 -0.04 -0.48 -0.04 1.67 1.10 1a5dB1 ARG 76 HD2 -0.02 0.10 0.07 -0.04 3.22 3.33 1a5dB1 ARG 76 HD3 -0.07 -0.09 0.03 -0.04 3.22 3.05 1a5dB1 SER 77 H 0.06 0.42 0.17 -0.55 8.46 8.56 1a5dB1 SER 77 HA -0.04 0.09 0.36 -0.75 4.49 4.15 1a5dB1 SER 77 HB2 -0.58 0.08 0.24 -0.04 3.95 3.65 1a5dB1 SER 77 HB3 -0.31 0.13 -0.01 -0.04 3.93 3.69 1a5dB1 CYS 78 H 0.32 0.61 0.35 -0.55 8.50 9.24 1a5dB1 CYS 78 HA 0.56 0.27 0.72 -0.75 4.58 5.37 1a5dB1 CYS 78 HB2 0.57 0.04 -0.01 -0.04 2.97 3.53 1a5dB1 CYS 78 HB3 0.27 0.04 -0.16 -0.04 2.97 3.07 1a5dB1 ARG 79 H 0.51 0.56 0.27 -0.55 8.46 9.25 1a5dB1 ARG 79 HA 0.24 0.05 0.84 -0.75 4.34 4.72 1a5dB1 ARG 79 HB2 0.36 0.01 0.05 -0.04 1.90 2.29 1a5dB1 ARG 79 HB3 0.07 0.08 -0.19 -0.04 1.80 1.71 1a5dB1 ARG 79 HG2 -0.12 -0.01 0.06 -0.04 1.67 1.55 1a5dB1 ARG 79 HG3 -0.08 -0.01 -0.18 -0.04 1.67 1.36 1a5dB1 ARG 79 HD2 0.12 0.00 -0.08 -0.04 3.22 3.21 1a5dB1 ARG 79 HD3 -0.04 0.02 -0.07 -0.04 3.22 3.10 1a5dB1 LEU 80 H -0.09 0.11 0.02 -0.55 8.37 7.87 1a5dB1 LEU 80 HA -1.22 0.14 0.59 -0.75 4.35 3.11 1a5dB1 LEU 80 HB2 -0.62 -0.06 -0.16 -0.04 1.64 0.77 1a5dB1 LEU 80 HB3 -0.36 -0.05 0.05 -0.04 1.64 1.24 1a5dB1 LEU 80 HG -0.82 0.08 -0.16 -0.04 1.64 0.69 1a5dB1 LEU 80 HD13 -0.27 0.00 -0.11 -0.04 0.93 0.51 1a5dB1 LEU 80 HD23 -1.14 0.04 -0.05 -0.04 0.89 -0.30 1a5dB1 ILE 81 H -0.43 0.85 0.32 -0.55 8.25 8.45 1a5dB1 ILE 81 HA -0.34 0.13 0.78 -0.75 4.18 3.99 1a5dB1 ILE 81 HB -0.20 -0.05 0.02 -0.04 1.89 1.62 1a5dB1 ILE 81 HG12 -0.07 0.09 -0.23 -0.04 1.49 1.24 1a5dB1 ILE 81 HG13 -0.07 -0.04 -0.25 -0.04 1.21 0.81 1a5dB1 ILE 81 HG23 -0.44 0.02 -0.04 -0.04 0.93 0.43 1a5dB1 ILE 81 HD13 -0.03 -0.02 -0.29 -0.04 0.88 0.50 1a5dB1 PRO 82 HA -0.19 0.05 0.43 -0.51 4.44 4.22 1a5dB1 PRO 82 HB2 -0.34 -0.00 -0.11 -0.04 2.28 1.79 1a5dB1 PRO 82 HB3 -0.13 0.01 0.09 -0.04 2.02 1.95 1a5dB1 PRO 82 HG2 -0.25 0.02 0.06 -0.04 2.03 1.82 1a5dB1 PRO 82 HG3 -0.21 0.06 0.06 -0.04 2.03 1.90 1a5dB1 PRO 82 HD2 -1.26 0.05 0.16 -0.04 3.68 2.60 1a5dB1 PRO 82 HD3 -0.42 0.26 0.30 -0.04 3.65 3.76 1a5dB1 HIS 83 H -0.00 0.12 0.15 -0.55 8.41 8.13 1a5dB1 HIS 83 HA -0.09 0.18 0.83 -0.75 4.63 4.79 1a5dB1 HIS 83 HB2 -0.08 0.00 0.06 -0.04 3.26 3.20 1a5dB1 HIS 83 HB3 -0.06 -0.05 0.15 -0.04 3.20 3.19 1a5dB1 HIS 83 HD2 -0.03 -0.08 -0.17 -0.04 6.97 6.64 1a5dB1 HIS 83 HE1 -0.00 -0.05 0.07 -0.04 7.75 7.73 1a5dB1 SER 84 H -0.35 0.26 0.22 -0.55 8.46 8.04 1a5dB1 SER 84 HA -0.24 0.10 0.82 -0.75 4.49 4.42 1a5dB1 SER 84 HB2 -0.78 0.07 0.03 -0.04 3.95 3.24 1a5dB1 SER 84 HB3 -0.39 0.04 0.23 -0.04 3.93 3.77 1a5dB1 SER 85 H -0.24 0.10 0.20 -0.55 8.46 7.98 1a5dB1 SER 85 HA -0.17 0.19 0.81 -0.75 4.49 4.57 1a5dB1 SER 85 HB2 -0.02 0.01 0.08 -0.04 3.95 3.98 1a5dB1 SER 85 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 1a5dB1 SER 87 H -0.26 0.05 0.14 -0.55 8.46 7.84 1a5dB1 SER 87 HA -0.05 0.23 0.79 -0.75 4.49 4.70 1a5dB1 SER 87 HB2 -0.01 0.04 -0.01 -0.04 3.95 3.93 1a5dB1 SER 87 HB3 -0.03 0.06 -0.20 -0.04 3.93 3.71 1a5dB1 HIS 88 H 0.08 0.30 0.12 -0.55 8.41 8.37 1a5dB1 HIS 88 HA 0.09 0.29 0.55 -0.75 4.63 4.81 1a5dB1 HIS 88 HB2 -0.27 0.04 0.00 -0.04 3.26 3.00 1a5dB1 HIS 88 HB3 -0.58 0.03 -0.10 -0.04 3.20 2.50 1a5dB1 HIS 88 HD2 -0.21 0.00 -0.27 -0.04 6.97 6.45 1a5dB1 HIS 88 HE1 -0.25 0.11 0.19 -0.04 7.75 7.76 1a5dB1 ARG 89 H 0.40 0.70 0.32 -0.55 8.46 9.33 1a5dB1 ARG 89 HA 0.32 0.41 0.86 -0.75 4.34 5.17 1a5dB1 ARG 89 HB2 0.12 0.01 -0.11 -0.04 1.90 1.88 1a5dB1 ARG 89 HB3 0.08 -0.12 0.02 -0.04 1.80 1.74 1a5dB1 ARG 89 HG2 0.05 -0.01 -0.16 -0.04 1.67 1.51 1a5dB1 ARG 89 HG3 0.10 0.04 -0.02 -0.04 1.67 1.75 1a5dB1 ARG 89 HD2 0.03 -0.03 -0.11 -0.04 3.22 3.06 1a5dB1 ARG 89 HD3 0.04 0.00 -0.10 -0.04 3.22 3.12 1a5dB1 ILE 90 H 0.06 0.53 0.33 -0.55 8.25 8.62 1a5dB1 ILE 90 HA -0.13 0.20 1.03 -0.75 4.18 4.52 1a5dB1 ILE 90 HB -1.03 0.03 -0.28 -0.04 1.89 0.57 1a5dB1 ILE 90 HG12 -0.13 0.01 -0.28 -0.04 1.49 1.05 1a5dB1 ILE 90 HG13 -0.25 0.09 -0.17 -0.04 1.21 0.83 1a5dB1 ILE 90 HG23 -0.67 -0.00 -0.14 -0.04 0.93 0.07 1a5dB1 ILE 90 HD13 -0.85 -0.01 -0.22 -0.04 0.88 -0.24 1a5dB1 ARG 91 H 0.03 0.74 0.37 -0.55 8.46 9.04 1a5dB1 ARG 91 HA -0.10 0.20 0.97 -0.75 4.34 4.66 1a5dB1 ARG 91 HB2 0.16 -0.01 0.15 -0.04 1.90 2.15 1a5dB1 ARG 91 HB3 0.33 -0.07 0.11 -0.04 1.80 2.13 1a5dB1 ARG 91 HG2 0.05 -0.01 -0.08 -0.04 1.67 1.58 1a5dB1 ARG 91 HG3 -0.31 0.13 -0.02 -0.04 1.67 1.43 1a5dB1 ARG 91 HD2 0.01 0.00 -0.07 -0.04 3.22 3.12 1a5dB1 ARG 91 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1a5dB1 ILE 92 H -0.16 0.68 0.30 -0.55 8.25 8.51 1a5dB1 ILE 92 HA -0.00 0.16 0.82 -0.75 4.18 4.41 1a5dB1 ILE 92 HB -0.04 -0.09 0.09 -0.04 1.89 1.80 1a5dB1 ILE 92 HG12 0.10 0.01 -0.20 -0.04 1.49 1.36 1a5dB1 ILE 92 HG13 -0.06 0.02 -0.19 -0.04 1.21 0.95 1a5dB1 ILE 92 HG23 0.17 0.02 -0.12 -0.04 0.93 0.97 1a5dB1 ILE 92 HD13 -0.07 -0.02 -0.15 -0.04 0.88 0.59 1a5dB1 TYR 93 H -0.03 0.71 0.30 -0.55 8.29 8.72 1a5dB1 TYR 93 HA 0.04 0.24 1.07 -0.75 4.56 5.16 1a5dB1 TYR 93 HB2 -0.07 -0.04 -0.06 -0.04 3.06 2.85 1a5dB1 TYR 93 HB3 -0.02 0.06 -0.14 -0.04 2.98 2.85 1a5dB1 TYR 93 HD2 0.09 0.09 -0.42 -0.04 7.15 6.87 1a5dB1 TYR 93 HE2 0.17 0.01 -0.16 -0.04 6.85 6.83 1a5dB1 GLU 94 H 0.14 0.33 0.10 -0.55 8.60 8.62 1a5dB1 GLU 94 HA 0.04 0.62 0.60 -0.75 4.29 4.80 1a5dB1 GLU 94 HB2 0.32 0.12 0.25 -0.04 2.09 2.73 1a5dB1 GLU 94 HB3 -0.00 -0.14 0.24 -0.04 1.99 2.05 1a5dB1 GLU 94 HG2 -0.06 -0.05 -0.18 -0.04 2.34 2.00 1a5dB1 GLU 94 HG3 -0.04 -0.02 0.13 -0.04 2.34 2.37 1a5dB1 ARG 95 H 0.05 0.47 0.06 -0.55 8.46 8.48 1a5dB1 ARG 95 HA -0.08 0.12 0.85 -0.75 4.34 4.49 1a5dB1 ARG 95 HB2 -0.02 0.19 -0.17 -0.04 1.90 1.86 1a5dB1 ARG 95 HB3 -0.03 0.09 -0.03 -0.04 1.80 1.79 1a5dB1 ARG 95 HG2 -0.04 -0.03 0.02 -0.04 1.67 1.58 1a5dB1 ARG 95 HG3 -0.09 0.02 -0.14 -0.04 1.67 1.42 1a5dB1 ARG 95 HD2 -0.04 -0.00 -0.06 -0.04 3.22 3.08 1a5dB1 ARG 95 HD3 -0.03 -0.06 -0.17 -0.04 3.22 2.91 1a5dB1 GLU 96 H 0.04 0.07 0.10 -0.55 8.60 8.27 1a5dB1 GLU 96 HA -0.05 0.25 0.38 -0.75 4.29 4.12 1a5dB1 GLU 96 HB2 -0.00 -0.06 0.06 -0.04 2.09 2.05 1a5dB1 GLU 96 HB3 -0.06 0.03 0.14 -0.04 1.99 2.07 1a5dB1 GLU 96 HG2 0.08 0.16 0.20 -0.04 2.34 2.74 1a5dB1 GLU 96 HG3 0.19 -0.06 0.11 -0.04 2.34 2.54 1a5dB1 ASP 97 H -0.32 0.51 0.32 -0.55 8.40 8.37 1a5dB1 ASP 97 HA -0.45 -0.02 0.36 -0.75 4.63 3.76 1a5dB1 ASP 97 HB2 -0.10 0.00 -0.44 -0.04 2.71 2.14 1a5dB1 ASP 97 HB3 -0.07 0.03 0.17 -0.04 2.70 2.79 1a5dB1 TYR 98 H -0.85 0.11 -0.34 -0.55 8.29 6.66 1a5dB1 TYR 98 HA -1.02 0.03 0.11 -0.75 4.56 2.92 1a5dB1 TYR 98 HB2 -0.40 0.13 0.04 -0.04 3.06 2.79 1a5dB1 TYR 98 HB3 -1.26 -0.01 0.02 -0.04 2.98 1.69 1a5dB1 TYR 98 HD2 -0.69 0.10 -0.31 -0.04 7.15 6.22 1a5dB1 TYR 98 HE2 -0.00 0.10 -0.21 -0.04 6.85 6.71 1a5dB1 ARG 99 H -0.11 0.29 -0.34 -0.55 8.46 7.75 1a5dB1 ARG 99 HA 0.01 0.18 0.81 -0.75 4.34 4.59 1a5dB1 ARG 99 HB2 -0.05 0.21 -0.10 -0.04 1.90 1.92 1a5dB1 ARG 99 HB3 -0.02 -0.09 -0.08 -0.04 1.80 1.57 1a5dB1 ARG 99 HG2 -0.02 -0.06 -0.04 -0.04 1.67 1.51 1a5dB1 ARG 99 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 1a5dB1 ARG 99 HD2 -0.03 0.17 -0.32 -0.04 3.22 3.00 1a5dB1 ARG 99 HD3 -0.03 -0.02 -0.11 -0.04 3.22 3.02 1a5dB1 GLY 100 H 0.01 0.14 0.12 -0.55 8.43 8.15 1a5dB1 GLY 100 HA2 -0.03 0.02 0.30 -0.51 4.01 3.80 1a5dB1 GLY 100 HA3 -0.02 0.07 0.52 -0.51 4.01 4.07 1a5dB1 GLN 101 H -0.15 0.10 0.17 -0.55 8.47 8.05 1a5dB1 GLN 101 HA -0.24 0.05 0.50 -0.75 4.36 3.92 1a5dB1 GLN 101 HB2 -0.30 -0.06 0.20 -0.04 2.15 1.94 1a5dB1 GLN 101 HB3 -1.09 0.04 0.09 -0.04 2.02 1.01 1a5dB1 GLN 101 HG2 -0.31 0.05 0.08 -0.04 2.40 2.18 1a5dB1 GLN 101 HG3 -0.21 -0.03 0.05 -0.04 2.39 2.16 1a5dB1 GLN 101 HE21 -0.01 0.08 -0.02 -0.04 6.97 6.98 1a5dB1 GLN 101 HE22 -0.08 -0.04 0.00 -0.04 7.69 7.53 1a5dB1 MET 102 H -0.25 0.17 0.29 -0.55 8.47 8.14 1a5dB1 MET 102 HA -0.31 0.34 1.11 -0.75 4.52 4.92 1a5dB1 MET 102 HB2 -0.91 0.06 -0.02 -0.04 2.15 1.23 1a5dB1 MET 102 HB3 -0.14 0.03 -0.11 -0.04 2.03 1.77 1a5dB1 MET 102 HG2 -0.10 -0.01 -0.06 -0.04 2.63 2.42 1a5dB1 MET 102 HG3 -0.14 -0.07 0.07 -0.04 2.56 2.37 1a5dB1 MET 102 HE3 -0.05 -0.02 -0.11 -0.04 2.10 1.88 1a5dB1 VAL 103 H -0.21 0.61 0.38 -0.55 8.24 8.47 1a5dB1 VAL 103 HA -0.14 0.16 0.77 -0.75 4.13 4.16 1a5dB1 VAL 103 HB -0.22 -0.01 0.11 -0.04 2.12 1.96 1a5dB1 VAL 103 HG13 -0.14 0.01 -0.16 -0.04 0.97 0.64 1a5dB1 VAL 103 HG23 -0.65 0.00 -0.08 -0.04 0.95 0.18 1a5dB1 GLU 104 H -0.03 0.25 0.21 -0.55 8.60 8.48 1a5dB1 GLU 104 HA -0.05 0.30 1.07 -0.75 4.29 4.86 1a5dB1 GLU 104 HB2 -0.04 0.01 -0.08 -0.04 2.09 1.94 1a5dB1 GLU 104 HB3 0.01 -0.03 0.07 -0.04 1.99 1.99 1a5dB1 GLU 104 HG2 0.05 -0.01 -0.25 -0.04 2.34 2.08 1a5dB1 GLU 104 HG3 0.01 0.10 -0.01 -0.04 2.34 2.39 1a5dB1 ILE 105 H 0.04 0.53 0.36 -0.55 8.25 8.63 1a5dB1 ILE 105 HA 0.15 0.20 0.99 -0.75 4.18 4.77 1a5dB1 ILE 105 HB 0.28 -0.13 0.09 -0.04 1.89 2.09 1a5dB1 ILE 105 HG12 0.06 -0.03 -0.13 -0.04 1.49 1.34 1a5dB1 ILE 105 HG13 0.05 -0.03 -0.04 -0.04 1.21 1.16 1a5dB1 ILE 105 HG23 0.29 0.00 -0.19 -0.04 0.93 0.99 1a5dB1 ILE 105 HD13 0.23 0.08 -0.13 -0.04 0.88 1.03 1a5dB1 THR 106 H 0.20 0.13 0.24 -0.55 8.28 8.31 1a5dB1 THR 106 HA 0.35 0.41 0.75 -0.75 4.39 5.15 1a5dB1 THR 106 HB 0.13 0.01 0.28 -0.04 4.32 4.69 1a5dB1 THR 106 HG23 0.13 -0.01 -0.09 -0.04 1.22 1.20 1a5dB1 ASP 107 H 0.31 0.10 0.10 -0.55 8.40 8.36 1a5dB1 ASP 107 HA 0.06 0.17 0.79 -0.75 4.63 4.90 1a5dB1 ASP 107 HB2 0.11 -0.07 -0.08 -0.04 2.71 2.64 1a5dB1 ASP 107 HB3 0.15 0.04 -0.00 -0.04 2.70 2.85 1a5dB1 ASP 108 H 0.05 0.11 0.16 -0.55 8.40 8.18 1a5dB1 ASP 108 HA 0.23 0.10 0.46 -0.75 4.63 4.66 1a5dB1 ASP 108 HB2 0.10 -0.01 0.06 -0.04 2.71 2.82 1a5dB1 ASP 108 HB3 0.21 0.05 0.07 -0.04 2.70 2.99 1a5dB1 CYS 109 H 0.29 0.67 0.23 -0.55 8.50 9.14 1a5dB1 CYS 109 HA 0.05 0.19 0.77 -0.75 4.58 4.84 1a5dB1 CYS 109 HB2 0.18 0.11 -0.19 -0.04 2.97 3.03 1a5dB1 CYS 109 HB3 0.12 -0.10 0.15 -0.04 2.97 3.09 1a5dB1 PRO 110 HA -0.72 0.08 0.61 -0.51 4.44 3.90 1a5dB1 PRO 110 HB2 -0.29 0.01 0.06 -0.04 2.28 2.02 1a5dB1 PRO 110 HB3 -0.35 0.09 0.07 -0.04 2.02 1.78 1a5dB1 PRO 110 HG2 -0.07 0.02 0.04 -0.04 2.03 1.98 1a5dB1 PRO 110 HG3 -0.03 0.10 0.03 -0.04 2.03 2.09 1a5dB1 PRO 110 HD2 -0.02 0.15 0.15 -0.04 3.68 3.92 1a5dB1 PRO 110 HD3 0.09 0.16 -0.05 -0.04 3.65 3.81 1a5dB1 HIS 111 H -0.07 0.14 -0.27 -0.55 8.41 7.67 1a5dB1 HIS 111 HA -0.16 0.32 0.85 -0.75 4.63 4.89 1a5dB1 HIS 111 HB2 -0.14 0.05 -0.17 -0.04 3.26 2.96 1a5dB1 HIS 111 HB3 -0.13 -0.01 0.14 -0.04 3.20 3.16 1a5dB1 HIS 111 HD2 -0.06 0.05 -0.00 -0.04 6.97 6.92 1a5dB1 HIS 111 HE1 0.02 0.04 0.02 -0.04 7.75 7.78 1a5dB1 LEU 112 H -0.11 0.52 0.01 -0.55 8.37 8.24 1a5dB1 LEU 112 HA -0.17 0.02 0.23 -0.75 4.35 3.68 1a5dB1 LEU 112 HB2 -0.41 0.14 -0.09 -0.04 1.64 1.24 1a5dB1 LEU 112 HB3 -1.49 0.07 -0.13 -0.04 1.64 0.05 1a5dB1 LEU 112 HG -1.06 0.03 -0.15 -0.04 1.64 0.42 1a5dB1 LEU 112 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.81 1a5dB1 LEU 112 HD23 -0.35 0.02 -0.29 -0.04 0.89 0.22 1a5dB1 GLN 113 H 0.13 0.21 -0.11 -0.55 8.47 8.15 1a5dB1 GLN 113 HA 0.37 -0.02 0.24 -0.75 4.36 4.20 1a5dB1 GLN 113 HB2 0.32 0.01 0.08 -0.04 2.15 2.52 1a5dB1 GLN 113 HB3 0.23 0.01 0.06 -0.04 2.02 2.28 1a5dB1 GLN 113 HG2 0.31 0.07 0.09 -0.04 2.40 2.83 1a5dB1 GLN 113 HG3 0.68 -0.00 0.00 -0.04 2.39 3.03 1a5dB1 GLN 113 HE21 0.06 0.02 0.18 -0.04 6.97 7.20 1a5dB1 GLN 113 HE22 0.19 0.02 0.14 -0.04 7.69 7.99 1a5dB1 ASP 114 H -0.32 0.18 -0.22 -0.55 8.40 7.50 1a5dB1 ASP 114 HA -0.14 0.10 0.38 -0.75 4.63 4.22 1a5dB1 ASP 114 HB2 -0.78 0.01 0.07 -0.04 2.71 1.98 1a5dB1 ASP 114 HB3 -0.29 0.03 -0.05 -0.04 2.70 2.35 1a5dB1 ARG 115 H -0.29 0.37 -0.16 -0.55 8.46 7.82 1a5dB1 ARG 115 HA -0.37 0.11 0.68 -0.75 4.34 4.01 1a5dB1 ARG 115 HB2 -0.35 -0.07 0.03 -0.04 1.90 1.47 1a5dB1 ARG 115 HB3 -0.59 0.02 0.05 -0.04 1.80 1.24 1a5dB1 ARG 115 HG2 -1.71 -0.03 -0.12 -0.04 1.67 -0.22 1a5dB1 ARG 115 HG3 -0.70 0.04 -0.13 -0.04 1.67 0.84 1a5dB1 ARG 115 HD2 -0.24 0.01 0.01 -0.04 3.22 2.96 1a5dB1 ARG 115 HD3 -0.28 -0.07 -0.01 -0.04 3.22 2.83 1a5dB1 PHE 116 H -0.18 0.57 0.06 -0.55 8.34 8.24 1a5dB1 PHE 116 HA 0.06 0.20 0.69 -0.75 4.62 4.82 1a5dB1 PHE 116 HB2 0.12 0.02 -0.03 -0.04 3.15 3.22 1a5dB1 PHE 116 HB3 0.53 -0.01 -0.04 -0.04 3.06 3.49 1a5dB1 PHE 116 HD2 0.04 0.03 -0.07 -0.04 7.28 7.23 1a5dB1 PHE 116 HE2 0.03 -0.01 -0.09 -0.04 7.38 7.27 1a5dB1 PHE 116 HZ 0.07 -0.00 -0.13 -0.04 7.32 7.22 1a5dB1 HIS 117 H 0.05 0.37 -0.02 -0.55 8.41 8.26 1a5dB1 HIS 117 HA 0.12 0.16 0.39 -0.75 4.63 4.54 1a5dB1 HIS 117 HB2 0.15 0.25 0.13 -0.04 3.26 3.76 1a5dB1 HIS 117 HB3 0.09 -0.10 0.19 -0.04 3.20 3.34 1a5dB1 HIS 117 HD2 0.07 -0.00 -0.15 -0.04 6.97 6.85 1a5dB1 HIS 117 HE1 -0.03 -0.06 0.05 -0.04 7.75 7.66 1a5dB1 PHE 118 H 0.28 0.09 -0.61 -0.55 8.34 7.54 1a5dB1 PHE 118 HA -0.01 0.18 0.90 -0.75 4.62 4.93 1a5dB1 PHE 118 HB2 -0.09 -0.05 0.13 -0.04 3.15 3.10 1a5dB1 PHE 118 HB3 0.02 0.09 -0.07 -0.04 3.06 3.05 1a5dB1 PHE 118 HD2 -0.07 0.02 0.01 -0.04 7.28 7.19 1a5dB1 PHE 118 HE2 -0.30 -0.04 -0.14 -0.04 7.38 6.85 1a5dB1 PHE 118 HZ -0.19 -0.02 -0.17 -0.04 7.32 6.89 1a5dB1 SER 119 H 0.05 0.26 -0.40 -0.55 8.46 7.82 1a5dB1 SER 119 HA 0.10 -0.04 0.25 -0.75 4.49 4.04 1a5dB1 ASP 120 H -0.33 0.10 -0.43 -0.55 8.40 7.19 1a5dB1 ASP 120 HA -0.09 0.09 0.91 -0.75 4.63 4.79 1a5dB1 ASP 120 HB2 -0.24 -0.03 0.21 -0.04 2.71 2.62 1a5dB1 ASP 120 HB3 -0.60 0.08 0.14 -0.04 2.70 2.27 1a5dB1 PHE 121 H 0.25 0.24 -0.04 -0.55 8.34 8.24 1a5dB1 PHE 121 HA -0.09 0.28 0.67 -0.75 4.62 4.73 1a5dB1 PHE 121 HB2 0.12 -0.00 0.10 -0.04 3.15 3.33 1a5dB1 PHE 121 HB3 -0.01 -0.03 0.01 -0.04 3.06 2.99 1a5dB1 PHE 121 HD2 -0.17 0.06 -0.16 -0.04 7.28 6.97 1a5dB1 PHE 121 HE2 -0.47 -0.05 -0.22 -0.04 7.38 6.61 1a5dB1 PHE 121 HZ -0.17 -0.14 -0.62 -0.04 7.32 6.35 1a5dB1 HIS 122 H 0.13 0.38 -0.21 -0.55 8.41 8.16 1a5dB1 HIS 122 HA 0.27 0.15 0.82 -0.75 4.63 5.12 1a5dB1 HIS 122 HB2 0.03 0.15 -0.28 -0.04 3.26 3.12 1a5dB1 HIS 122 HB3 0.08 -0.14 -0.06 -0.04 3.20 3.04 1a5dB1 HIS 122 HD2 0.06 -0.09 0.06 -0.04 6.97 6.96 1a5dB1 HIS 122 HE1 0.06 0.01 0.02 -0.04 7.75 7.80 1a5dB1 SER 123 H -0.16 0.48 -0.05 -0.55 8.46 8.19 1a5dB1 SER 123 HA 0.18 0.18 0.67 -0.75 4.49 4.77 1a5dB1 SER 123 HB2 -0.12 0.19 -0.19 -0.04 3.95 3.79 1a5dB1 SER 123 HB3 -0.13 -0.07 -0.08 -0.04 3.93 3.61 1a5dB1 PHE 124 H 0.38 0.66 0.28 -0.55 8.34 9.11 1a5dB1 PHE 124 HA 0.34 0.31 1.04 -0.75 4.62 5.56 1a5dB1 PHE 124 HB2 0.15 -0.03 -0.09 -0.04 3.15 3.13 1a5dB1 PHE 124 HB3 0.03 -0.01 -0.16 -0.04 3.06 2.89 1a5dB1 PHE 124 HD2 -0.43 -0.01 -0.23 -0.04 7.28 6.57 1a5dB1 PHE 124 HE2 -0.42 0.01 -0.21 -0.04 7.38 6.71 1a5dB1 PHE 124 HZ -0.12 0.01 -0.16 -0.04 7.32 7.01 1a5dB1 HIS 125 H 0.42 0.47 0.20 -0.55 8.41 8.96 1a5dB1 HIS 125 HA 0.22 0.19 0.97 -0.75 4.63 5.25 1a5dB1 HIS 125 HB2 0.25 0.01 -0.13 -0.04 3.26 3.35 1a5dB1 HIS 125 HB3 0.21 -0.11 0.20 -0.04 3.20 3.46 1a5dB1 HIS 125 HD2 0.02 -0.03 -0.07 -0.04 6.97 6.84 1a5dB1 HIS 125 HE1 -0.06 -0.01 -0.14 -0.04 7.75 7.49 1a5dB1 VAL 126 H 0.11 0.64 0.22 -0.55 8.24 8.66 1a5dB1 VAL 126 HA -0.14 0.10 0.95 -0.75 4.13 4.29 1a5dB1 VAL 126 HB 0.09 0.08 0.05 -0.04 2.12 2.30 1a5dB1 VAL 126 HG13 0.08 0.00 -0.38 -0.04 0.97 0.63 1a5dB1 VAL 126 HG23 -0.13 -0.03 -0.23 -0.04 0.95 0.52 1a5dB1 MET 127 H -0.12 0.42 0.25 -0.55 8.47 8.47 1a5dB1 MET 127 HA -0.22 0.12 0.77 -0.75 4.52 4.43 1a5dB1 MET 127 HB2 -0.06 0.00 -0.02 -0.04 2.15 2.04 1a5dB1 MET 127 HB3 -0.08 -0.02 -0.00 -0.04 2.03 1.89 1a5dB1 MET 127 HG2 -0.47 0.01 -0.13 -0.04 2.63 2.01 1a5dB1 MET 127 HG3 -0.45 0.01 -0.25 -0.04 2.56 1.83 1a5dB1 MET 127 HE3 0.01 -0.01 -0.21 -0.04 2.10 1.85 1a5dB1 GLU 128 H 0.07 0.48 0.25 -0.55 8.60 8.86 1a5dB1 GLU 128 HA -0.03 0.15 0.73 -0.75 4.29 4.38 1a5dB1 GLU 128 HB2 0.07 -0.15 -0.10 -0.04 2.09 1.87 1a5dB1 GLU 128 HB3 -0.03 0.05 -0.16 -0.04 1.99 1.81 1a5dB1 GLU 128 HG2 -0.02 0.04 -0.05 -0.04 2.34 2.27 1a5dB1 GLU 128 HG3 -0.01 0.03 -0.70 -0.04 2.34 1.62 1a5dB1 GLY 129 H -0.09 0.08 0.13 -0.55 8.43 8.00 1a5dB1 GLY 129 HA2 -0.19 -0.02 0.42 -0.51 4.01 3.71 1a5dB1 GLY 129 HA3 -0.17 0.13 0.75 -0.51 4.01 4.22 1a5dB1 TYR 130 H 0.21 0.19 0.23 -0.55 8.29 8.37 1a5dB1 TYR 130 HA 0.18 0.36 0.91 -0.75 4.56 5.26 1a5dB1 TYR 130 HB2 -0.04 -0.02 0.14 -0.04 3.06 3.10 1a5dB1 TYR 130 HB3 -0.02 0.03 0.03 -0.04 2.98 2.98 1a5dB1 TYR 130 HD2 -0.03 -0.05 -0.08 -0.04 7.15 6.95 1a5dB1 TYR 130 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.72 1a5dB1 TRP 131 H 0.29 0.73 0.32 -0.55 7.97 8.76 1a5dB1 TRP 131 HA -0.11 0.17 0.86 -0.75 4.62 4.79 1a5dB1 TRP 131 HB2 -0.14 -0.02 -0.11 -0.04 3.23 2.92 1a5dB1 TRP 131 HB3 -0.12 0.01 -0.12 -0.04 3.23 2.96 1a5dB1 TRP 131 HD1 -0.00 0.07 -0.69 -0.04 7.22 6.56 1a5dB1 TRP 131 HE1 0.07 0.24 -0.11 -0.04 10.20 10.36 1a5dB1 TRP 131 HE3 -0.05 -0.05 -0.47 -0.04 7.59 6.98 1a5dB1 TRP 131 HZ2 0.09 -0.02 -0.53 -0.04 7.44 6.93 1a5dB1 TRP 131 HZ3 0.02 0.06 -0.33 -0.04 7.13 6.84 1a5dB1 TRP 131 HH2 0.05 -0.03 -0.45 -0.04 7.19 6.72 1a5dB1 VAL 132 H 0.05 0.59 0.21 -0.55 8.24 8.54 1a5dB1 VAL 132 HA -0.14 0.26 0.80 -0.75 4.13 4.29 1a5dB1 VAL 132 HB -0.17 -0.03 0.04 -0.04 2.12 1.92 1a5dB1 VAL 132 HG13 -0.50 0.01 -0.19 -0.04 0.97 0.24 1a5dB1 VAL 132 HG23 -0.42 -0.01 -0.22 -0.04 0.95 0.26 1a5dB1 LEU 133 H -0.18 0.89 0.27 -0.55 8.37 8.79 1a5dB1 LEU 133 HA -0.08 0.09 0.88 -0.75 4.35 4.49 1a5dB1 LEU 133 HB2 -0.54 -0.03 -0.02 -0.04 1.64 1.00 1a5dB1 LEU 133 HB3 -0.25 0.02 0.09 -0.04 1.64 1.45 1a5dB1 LEU 133 HG -0.18 0.05 -0.15 -0.04 1.64 1.32 1a5dB1 LEU 133 HD13 -0.54 0.01 -0.05 -0.04 0.93 0.30 1a5dB1 LEU 133 HD23 -1.39 -0.00 -0.17 -0.04 0.89 -0.70 1a5dB1 TYR 134 H 0.26 0.62 0.30 -0.55 8.29 8.91 1a5dB1 TYR 134 HA 0.03 0.40 1.10 -0.75 4.56 5.33 1a5dB1 TYR 134 HB2 0.09 -0.12 0.07 -0.04 3.06 3.05 1a5dB1 TYR 134 HB3 0.08 0.16 -0.02 -0.04 2.98 3.17 1a5dB1 TYR 134 HD2 0.17 0.07 -0.37 -0.04 7.15 6.98 1a5dB1 TYR 134 HE2 0.14 0.02 -0.15 -0.04 6.85 6.82 1a5dB1 GLU 135 H 0.18 0.62 0.23 -0.55 8.60 9.09 1a5dB1 GLU 135 HA 0.23 0.18 0.38 -0.75 4.29 4.31 1a5dB1 GLU 135 HB2 0.21 0.03 0.17 -0.04 2.09 2.45 1a5dB1 GLU 135 HB3 0.16 -0.10 0.29 -0.04 1.99 2.30 1a5dB1 GLU 135 HG2 0.13 0.00 -0.22 -0.04 2.34 2.21 1a5dB1 GLU 135 HG3 0.18 0.05 -0.00 -0.04 2.34 2.53 1a5dB1 MET 136 H 0.13 0.60 0.07 -0.55 8.47 8.73 1a5dB1 MET 136 HA 0.01 0.22 0.91 -0.75 4.52 4.91 1a5dB1 MET 136 HB2 0.02 0.00 -0.12 -0.04 2.15 2.01 1a5dB1 MET 136 HB3 -0.02 0.03 0.04 -0.04 2.03 2.04 1a5dB1 MET 136 HG2 0.05 0.04 -0.18 -0.04 2.63 2.50 1a5dB1 MET 136 HG3 0.09 -0.13 -0.23 -0.04 2.56 2.25 1a5dB1 MET 136 HE3 0.06 -0.02 -0.03 -0.04 2.10 2.07 1a5dB1 PRO 137 HA -0.26 0.15 0.31 -0.51 4.44 4.13 1a5dB1 PRO 137 HB2 -0.54 0.03 0.12 -0.04 2.28 1.85 1a5dB1 PRO 137 HB3 -0.79 -0.01 0.27 -0.04 2.02 1.45 1a5dB1 PRO 137 HG2 -0.25 0.03 0.04 -0.04 2.03 1.81 1a5dB1 PRO 137 HG3 -0.51 0.01 0.10 -0.04 2.03 1.59 1a5dB1 PRO 137 HD2 -0.10 0.09 0.22 -0.04 3.68 3.84 1a5dB1 PRO 137 HD3 -0.17 0.14 0.18 -0.04 3.65 3.76 1a5dB1 ASN 138 H -0.40 0.85 0.37 -0.55 8.53 8.80 1a5dB1 ASN 138 HA -0.49 -0.03 0.35 -0.75 4.76 3.83 1a5dB1 ASN 138 HB2 -0.14 0.20 -0.12 -0.04 2.88 2.77 1a5dB1 ASN 138 HB3 -0.12 0.01 0.15 -0.04 2.79 2.79 1a5dB1 ASN 138 HD21 -0.06 -0.02 -0.09 -0.04 7.03 6.82 1a5dB1 ASN 138 HD22 -0.12 0.05 -0.25 -0.04 7.74 7.38 1a5dB1 TYR 139 H -0.51 0.06 -0.33 -0.55 8.29 6.95 1a5dB1 TYR 139 HA -0.96 -0.02 0.18 -0.75 4.56 3.01 1a5dB1 TYR 139 HB2 -0.34 0.17 0.19 -0.04 3.06 3.03 1a5dB1 TYR 139 HB3 -1.25 -0.00 0.03 -0.04 2.98 1.72 1a5dB1 TYR 139 HD2 -0.24 0.08 -0.21 -0.04 7.15 6.73 1a5dB1 TYR 139 HE2 -0.01 0.06 -0.25 -0.04 6.85 6.61 1a5dB1 ARG 140 H -0.06 0.35 -0.12 -0.55 8.46 8.07 1a5dB1 ARG 140 HA 0.10 0.28 0.95 -0.75 4.34 4.91 1a5dB1 ARG 140 HB2 0.01 -0.08 -0.18 -0.04 1.90 1.62 1a5dB1 ARG 140 HB3 0.04 -0.09 0.01 -0.04 1.80 1.72 1a5dB1 ARG 140 HG2 -0.07 0.15 -0.38 -0.04 1.67 1.33 1a5dB1 ARG 140 HG3 -0.02 -0.08 -0.13 -0.04 1.67 1.40 1a5dB1 ARG 140 HD2 0.01 0.26 -0.40 -0.04 3.22 3.05 1a5dB1 ARG 140 HD3 -0.01 0.00 -0.15 -0.04 3.22 3.02 1a5dB1 GLY 141 H 0.15 0.16 0.13 -0.55 8.43 8.32 1a5dB1 GLY 141 HA2 0.19 0.04 0.33 -0.51 4.01 4.05 1a5dB1 GLY 141 HA3 0.17 -0.02 0.67 -0.51 4.01 4.31 1a5dB1 ARG 142 H 0.19 0.03 0.22 -0.55 8.46 8.35 1a5dB1 ARG 142 HA -0.02 0.11 0.59 -0.75 4.34 4.27 1a5dB1 ARG 142 HB2 0.07 -0.06 0.18 -0.04 1.90 2.05 1a5dB1 ARG 142 HB3 -0.37 0.12 0.03 -0.04 1.80 1.53 1a5dB1 ARG 142 HG2 -0.20 0.04 0.11 -0.04 1.67 1.58 1a5dB1 ARG 142 HG3 0.32 -0.06 0.10 -0.04 1.67 1.99 1a5dB1 ARG 142 HD2 0.18 -0.03 0.06 -0.04 3.22 3.39 1a5dB1 ARG 142 HD3 0.14 0.03 0.05 -0.04 3.22 3.41 1a5dB1 GLN 143 H -0.40 0.19 0.31 -0.55 8.47 8.02 1a5dB1 GLN 143 HA -0.45 0.27 1.00 -0.75 4.36 4.43 1a5dB1 GLN 143 HB2 -0.21 0.22 0.07 -0.04 2.15 2.19 1a5dB1 GLN 143 HB3 -0.32 -0.09 -0.04 -0.04 2.02 1.53 1a5dB1 GLN 143 HG2 0.08 0.00 -0.26 -0.04 2.40 2.19 1a5dB1 GLN 143 HG3 0.09 0.04 0.02 -0.04 2.39 2.50 1a5dB1 GLN 143 HE21 0.43 0.18 0.12 -0.04 6.97 7.65 1a5dB1 GLN 143 HE22 0.42 0.07 0.10 -0.04 7.69 8.23 1a5dB1 TYR 144 H -0.24 0.53 0.27 -0.55 8.29 8.29 1a5dB1 TYR 144 HA -0.02 0.15 0.93 -0.75 4.56 4.86 1a5dB1 TYR 144 HB2 -0.16 -0.14 0.03 -0.04 3.06 2.75 1a5dB1 TYR 144 HB3 0.13 0.26 0.03 -0.04 2.98 3.36 1a5dB1 TYR 144 HD2 0.05 0.08 -0.15 -0.04 7.15 7.09 1a5dB1 TYR 144 HE2 0.13 0.04 -0.14 -0.04 6.85 6.83 1a5dB1 LEU 145 H 0.12 0.18 0.11 -0.55 8.37 8.24 1a5dB1 LEU 145 HA -0.02 0.18 0.70 -0.75 4.35 4.46 1a5dB1 LEU 145 HB2 0.06 -0.04 0.04 -0.04 1.64 1.66 1a5dB1 LEU 145 HB3 0.18 0.03 0.07 -0.04 1.64 1.87 1a5dB1 LEU 145 HG 0.09 -0.04 -0.10 -0.04 1.64 1.56 1a5dB1 LEU 145 HD13 0.21 -0.01 -0.20 -0.04 0.93 0.88 1a5dB1 LEU 145 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.85 1a5dB1 LEU 146 H 0.02 0.86 0.31 -0.55 8.37 9.02 1a5dB1 LEU 146 HA -0.12 0.15 0.77 -0.75 4.35 4.40 1a5dB1 LEU 146 HB2 -0.06 -0.11 0.04 -0.04 1.64 1.47 1a5dB1 LEU 146 HB3 -0.17 0.02 -0.10 -0.04 1.64 1.35 1a5dB1 LEU 146 HG -0.43 0.03 -0.29 -0.04 1.64 0.91 1a5dB1 LEU 146 HD13 -0.81 -0.03 -0.21 -0.04 0.93 -0.16 1a5dB1 LEU 146 HD23 -1.04 0.05 -0.18 -0.04 0.89 -0.32 1a5dB1 ARG 147 H 0.27 0.18 -0.01 -0.55 8.46 8.35 1a5dB1 ARG 147 HA -0.31 0.12 0.78 -0.75 4.34 4.17 1a5dB1 ARG 147 HB2 0.11 0.02 -0.07 -0.04 1.90 1.92 1a5dB1 ARG 147 HB3 -0.02 0.04 0.06 -0.04 1.80 1.85 1a5dB1 ARG 147 HG2 0.35 -0.02 -0.12 -0.04 1.67 1.84 1a5dB1 ARG 147 HG3 0.19 0.00 -0.14 -0.04 1.67 1.68 1a5dB1 ARG 147 HD2 0.25 0.01 -0.02 -0.04 3.22 3.42 1a5dB1 ARG 147 HD3 0.16 -0.02 -0.06 -0.04 3.22 3.26 1a5dB1 PRO 148 HA -0.08 0.07 0.30 -0.51 4.44 4.22 1a5dB1 PRO 148 HB2 -0.10 -0.04 0.11 -0.04 2.28 2.20 1a5dB1 PRO 148 HB3 -0.10 0.07 -0.01 -0.04 2.02 1.94 1a5dB1 PRO 148 HG2 -0.26 -0.04 0.03 -0.04 2.03 1.72 1a5dB1 PRO 148 HG3 -0.30 0.12 -0.04 -0.04 2.03 1.77 1a5dB1 PRO 148 HD2 -0.40 0.05 0.15 -0.04 3.68 3.43 1a5dB1 PRO 148 HD3 -1.45 0.11 0.14 -0.04 3.65 2.41 1a5dB1 GLY 149 H -0.04 0.43 0.41 -0.55 8.43 8.69 1a5dB1 GLY 149 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.77 1a5dB1 GLY 149 HA3 -0.13 0.12 0.65 -0.51 4.01 4.14 1a5dB1 GLU 150 H -0.19 0.20 0.20 -0.55 8.60 8.27 1a5dB1 GLU 150 HA 0.18 0.20 1.10 -0.75 4.29 5.02 1a5dB1 GLU 150 HB2 -0.04 -0.01 0.13 -0.04 2.09 2.13 1a5dB1 GLU 150 HB3 0.11 -0.05 -0.11 -0.04 1.99 1.90 1a5dB1 GLU 150 HG2 -0.37 0.02 -0.03 -0.04 2.34 1.93 1a5dB1 GLU 150 HG3 0.02 0.02 -0.17 -0.04 2.34 2.18 1a5dB1 TYR 151 H 0.45 0.74 0.23 -0.55 8.29 9.16 1a5dB1 TYR 151 HA 0.26 0.11 0.91 -0.75 4.56 5.09 1a5dB1 TYR 151 HB2 0.54 -0.04 0.11 -0.04 3.06 3.62 1a5dB1 TYR 151 HB3 0.84 -0.00 -0.05 -0.04 2.98 3.73 1a5dB1 TYR 151 HD2 0.27 -0.07 -0.33 -0.04 7.15 6.98 1a5dB1 TYR 151 HE2 0.10 0.13 -0.14 -0.04 6.85 6.89 1a5dB1 ARG 152 H 0.15 0.21 0.11 -0.55 8.46 8.37 1a5dB1 ARG 152 HA -0.32 0.04 0.64 -0.75 4.34 3.94 1a5dB1 ARG 152 HB2 0.01 0.03 0.16 -0.04 1.90 2.06 1a5dB1 ARG 152 HB3 -0.08 -0.01 0.04 -0.04 1.80 1.71 1a5dB1 ARG 152 HG2 0.03 0.05 0.04 -0.04 1.67 1.75 1a5dB1 ARG 152 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 1a5dB1 ARG 152 HD2 0.16 -0.05 -0.07 -0.04 3.22 3.22 1a5dB1 ARG 152 HD3 0.08 0.05 -0.00 -0.04 3.22 3.30 1a5dB1 ARG 153 H 0.01 0.18 0.08 -0.55 8.46 8.17 1a5dB1 ARG 153 HA -0.04 0.40 0.66 -0.75 4.34 4.61 1a5dB1 ARG 153 HB2 -0.30 -0.02 0.15 -0.04 1.90 1.69 1a5dB1 ARG 153 HB3 -0.12 0.09 -0.07 -0.04 1.80 1.65 1a5dB1 ARG 153 HG2 -0.14 -0.06 -0.02 -0.04 1.67 1.40 1a5dB1 ARG 153 HG3 -0.31 -0.26 -0.18 -0.04 1.67 0.88 1a5dB1 ARG 153 HD2 -0.15 0.04 -0.03 -0.04 3.22 3.04 1a5dB1 ARG 153 HD3 -0.10 0.04 -0.02 -0.04 3.22 3.10 1a5dB1 TYR 154 H -0.37 0.21 0.09 -0.55 8.29 7.68 1a5dB1 TYR 154 HA -3.28 0.10 0.17 -0.75 4.56 0.80 1a5dB1 TYR 154 HB2 -0.79 0.11 -0.11 -0.04 3.06 2.23 1a5dB1 TYR 154 HB3 -0.56 0.03 -0.00 -0.04 2.98 2.40 1a5dB1 TYR 154 HD2 -0.49 0.13 -0.26 -0.04 7.15 6.48 1a5dB1 TYR 154 HE2 -0.37 0.04 -0.08 -0.04 6.85 6.41 1a5dB1 HIS 155 H -0.91 0.02 -0.30 -0.55 8.41 6.68 1a5dB1 HIS 155 HA -0.29 0.23 0.43 -0.75 4.63 4.25 1a5dB1 HIS 155 HB2 -0.34 -0.07 0.06 -0.04 3.26 2.87 1a5dB1 HIS 155 HB3 -0.21 0.06 0.04 -0.04 3.20 3.05 1a5dB1 HIS 155 HD2 -0.13 0.05 0.04 -0.04 6.97 6.88 1a5dB1 HIS 155 HE1 -0.33 0.00 -0.01 -0.04 7.75 7.37 1a5dB1 ASP 156 H -0.20 0.25 -0.14 -0.55 8.40 7.77 1a5dB1 ASP 156 HA 0.09 0.06 0.32 -0.75 4.63 4.34 1a5dB1 ASP 156 HB2 0.34 0.08 0.16 -0.04 2.71 3.25 1a5dB1 ASP 156 HB3 0.38 0.12 0.15 -0.04 2.70 3.30 1a5dB1 TRP 157 H -0.35 0.22 -0.30 -0.55 7.97 7.00 1a5dB1 TRP 157 HA 0.03 0.26 0.93 -0.75 4.62 5.08 1a5dB1 TRP 157 HB2 -0.24 0.04 0.05 -0.04 3.23 3.03 1a5dB1 TRP 157 HB3 -0.46 -0.06 -0.08 -0.04 3.23 2.58 1a5dB1 TRP 157 HD1 -1.07 0.01 -0.23 -0.04 7.22 5.88 1a5dB1 TRP 157 HE1 -0.39 0.02 -0.15 -0.04 10.20 9.63 1a5dB1 TRP 157 HE3 0.12 -0.06 -0.21 -0.04 7.59 7.40 1a5dB1 TRP 157 HZ2 0.11 0.05 -0.14 -0.04 7.44 7.41 1a5dB1 TRP 157 HZ3 0.30 0.01 -0.39 -0.04 7.13 7.01 1a5dB1 TRP 157 HH2 0.19 0.12 -0.37 -0.04 7.19 7.09 1a5dB1 GLY 158 H -0.08 0.47 -0.30 -0.55 8.43 7.97 1a5dB1 GLY 158 HA2 0.02 0.03 0.34 -0.51 4.01 3.89 1a5dB1 GLY 158 HA3 0.12 0.07 0.57 -0.51 4.01 4.26 1a5dB1 ALA 159 H -0.41 0.37 0.02 -0.55 8.40 7.83 1a5dB1 ALA 159 HA 0.04 0.16 0.81 -0.75 4.34 4.60 1a5dB1 ALA 159 HB3 -0.47 -0.01 -0.02 -0.04 1.41 0.87 1a5dB1 MET 160 H -0.03 0.09 0.16 -0.55 8.47 8.15 1a5dB1 MET 160 HA -0.00 0.23 0.92 -0.75 4.52 4.91 1a5dB1 MET 160 HB2 0.01 -0.00 0.03 -0.04 2.15 2.15 1a5dB1 MET 160 HB3 -0.02 -0.01 0.04 -0.04 2.03 2.00 1a5dB1 MET 160 HG2 0.05 0.06 -0.05 -0.04 2.63 2.65 1a5dB1 MET 160 HG3 0.04 -0.01 0.02 -0.04 2.56 2.56 1a5dB1 MET 160 HE3 0.12 0.00 0.01 -0.04 2.10 2.19 1a5dB1 ASN 161 H -0.24 0.14 0.10 -0.55 8.53 7.99 1a5dB1 ASN 161 HA -0.57 0.22 0.83 -0.75 4.76 4.47 1a5dB1 ASN 161 HB2 -0.08 0.01 0.04 -0.04 2.88 2.81 1a5dB1 ASN 161 HB3 -0.13 -0.22 0.02 -0.04 2.79 2.42 1a5dB1 ASN 161 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.98 1a5dB1 ASN 161 HD22 -0.02 -0.05 -0.07 -0.04 7.74 7.56 1a5dB1 ALA 162 H -0.35 0.17 0.10 -0.55 8.40 7.77 1a5dB1 ALA 162 HA -0.11 0.19 0.68 -0.75 4.34 4.35 1a5dB1 ALA 162 HB3 -0.41 0.01 0.09 -0.04 1.41 1.07 1a5dB1 ARG 163 H -0.01 -0.04 -0.28 -0.55 8.46 7.57 1a5dB1 ARG 163 HA 0.12 0.12 0.70 -0.75 4.34 4.53 1a5dB1 ARG 163 HB2 0.05 -0.09 0.09 -0.04 1.90 1.90 1a5dB1 ARG 163 HB3 0.11 -0.03 0.11 -0.04 1.80 1.94 1a5dB1 ARG 163 HG2 0.12 0.20 -0.01 -0.04 1.67 1.93 1a5dB1 ARG 163 HG3 0.09 -0.04 0.05 -0.04 1.67 1.73 1a5dB1 ARG 163 HD2 0.07 -0.05 -0.01 -0.04 3.22 3.18 1a5dB1 ARG 163 HD3 0.10 -0.07 -0.05 -0.04 3.22 3.16 1a5dB1 VAL 164 H 0.19 0.23 0.29 -0.55 8.24 8.40 1a5dB1 VAL 164 HA 0.18 0.17 0.70 -0.75 4.13 4.43 1a5dB1 VAL 164 HB 0.09 -0.02 0.01 -0.04 2.12 2.17 1a5dB1 VAL 164 HG13 0.27 0.02 -0.36 -0.04 0.97 0.86 1a5dB1 VAL 164 HG23 0.26 -0.02 -0.12 -0.04 0.95 1.03 1a5dB1 GLY 165 H 0.09 0.68 0.08 -0.55 8.43 8.73 1a5dB1 GLY 165 HA2 -0.03 0.11 0.97 -0.51 4.01 4.55 1a5dB1 GLY 165 HA3 -0.04 -0.07 -0.12 -0.51 4.01 3.27 1a5dB1 SER 166 H 0.06 0.39 0.16 -0.55 8.46 8.53 1a5dB1 SER 166 HA -0.06 0.01 0.48 -0.75 4.49 4.17 1a5dB1 SER 166 HB2 -0.22 0.05 0.15 -0.04 3.95 3.89 1a5dB1 SER 166 HB3 -0.29 0.23 0.09 -0.04 3.93 3.93 1a5dB1 LEU 167 H 0.18 0.61 0.30 -0.55 8.37 8.91 1a5dB1 LEU 167 HA 0.24 0.25 0.99 -0.75 4.35 5.07 1a5dB1 LEU 167 HB2 0.10 -0.05 0.02 -0.04 1.64 1.67 1a5dB1 LEU 167 HB3 0.30 0.00 -0.18 -0.04 1.64 1.72 1a5dB1 LEU 167 HG -0.19 0.03 -0.11 -0.04 1.64 1.33 1a5dB1 LEU 167 HD13 -0.26 -0.00 -0.17 -0.04 0.93 0.46 1a5dB1 LEU 167 HD23 -0.21 0.04 -0.15 -0.04 0.89 0.52 1a5dB1 ARG 168 H 0.34 0.61 0.23 -0.55 8.46 9.09 1a5dB1 ARG 168 HA 0.14 0.04 1.00 -0.75 4.34 4.77 1a5dB1 ARG 168 HB2 -0.01 -0.05 -0.27 -0.04 1.90 1.53 1a5dB1 ARG 168 HB3 0.13 0.02 -0.04 -0.04 1.80 1.87 1a5dB1 ARG 168 HG2 -0.16 -0.09 0.08 -0.04 1.67 1.46 1a5dB1 ARG 168 HG3 -0.71 -0.04 -0.07 -0.04 1.67 0.82 1a5dB1 ARG 168 HD2 0.03 0.09 -0.24 -0.04 3.22 3.06 1a5dB1 ARG 168 HD3 0.02 0.01 -0.04 -0.04 3.22 3.16 1a5dB1 ARG 169 H -0.33 0.07 0.07 -0.55 8.46 7.72 1a5dB1 ARG 169 HA -1.20 0.14 0.52 -0.75 4.34 3.04 1a5dB1 ARG 169 HB2 -0.63 -0.05 0.01 -0.04 1.90 1.19 1a5dB1 ARG 169 HB3 -1.76 0.11 -0.09 -0.04 1.80 0.01 1a5dB1 ARG 169 HG2 -2.18 0.03 -0.17 -0.04 1.67 -0.69 1a5dB1 ARG 169 HG3 -1.12 -0.10 -0.21 -0.04 1.67 0.20 1a5dB1 ARG 169 HD2 -0.55 0.03 -0.08 -0.04 3.22 2.58 1a5dB1 ARG 169 HD3 -0.36 0.17 -0.28 -0.04 3.22 2.71 1a5dB1 ILE 170 H -0.40 0.55 0.25 -0.55 8.25 8.10 1a5dB1 ILE 170 HA -0.28 0.08 0.66 -0.75 4.18 3.89 1a5dB1 ILE 170 HB -0.12 0.02 0.05 -0.04 1.89 1.80 1a5dB1 ILE 170 HG12 -1.38 0.02 -0.17 -0.04 1.49 -0.07 1a5dB1 ILE 170 HG13 -0.40 -0.03 -0.31 -0.04 1.21 0.43 1a5dB1 ILE 170 HG23 -0.15 -0.01 -0.19 -0.04 0.93 0.55 1a5dB1 ILE 170 HD13 -0.33 -0.01 -0.25 -0.04 0.88 0.26 1a5dB1 MET 171 H 0.10 0.36 0.16 -0.55 8.47 8.55 1a5dB1 MET 171 HA 0.06 0.09 0.60 -0.75 4.52 4.52 1a5dB1 MET 171 HB2 0.16 0.00 -0.06 -0.04 2.15 2.22 1a5dB1 MET 171 HB3 0.14 0.07 -0.02 -0.04 2.03 2.17 1a5dB1 MET 171 HG2 0.08 0.03 -0.01 -0.04 2.63 2.69 1a5dB1 MET 171 HG3 -0.08 0.06 -0.51 -0.04 2.56 1.99 1a5dB1 MET 171 HE3 0.05 0.01 -0.02 -0.04 2.10 2.10 1a5dB1 ASP 172 H 0.00 0.12 0.12 -0.55 8.40 8.10 1a5dB1 ASP 172 HA -0.50 0.13 0.72 -0.75 4.63 4.22 1a5dB1 ASP 172 HB2 -0.09 -0.01 0.04 -0.04 2.71 2.61 1a5dB1 ASP 172 HB3 -0.05 0.02 0.04 -0.04 2.70 2.66 1a5dB1 PHE 173 H -0.41 0.28 0.28 -0.55 8.34 7.93 1a5dB1 PHE 173 HA 0.06 0.04 0.54 -0.75 4.62 4.50 1a5dB1 PHE 173 HB2 0.06 -0.02 0.02 -0.04 3.15 3.18 1a5dB1 PHE 173 HB3 0.04 0.14 -0.10 -0.04 3.06 3.10 1a5dB1 PHE 173 HD2 0.05 0.04 -0.39 -0.04 7.28 6.94 1a5dB1 PHE 173 HE2 0.04 -0.00 -0.04 -0.04 7.38 7.34 1a5dB1 PHE 173 HZ 0.06 -0.01 -0.04 -0.04 7.32 7.29 1a5dB1 TYR 174 H 0.30 0.14 0.06 -0.55 8.29 8.25 1a5dB1 TYR 174 HA 0.14 0.14 0.22 -0.75 4.56 4.30 1a5dB1 TYR 174 HB2 0.06 0.24 -0.11 -0.04 3.06 3.20 1a5dB1 TYR 174 HB3 0.03 -0.06 -0.04 -0.04 2.98 2.88 1a5dB1 TYR 174 HD2 0.02 -0.03 0.03 -0.04 7.15 7.14 1a5dB1 TYR 174 HE2 -0.05 -0.01 0.05 -0.04 6.85 6.80