============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 6 0.840 -8.703 14.347 24.874 -99.200 -91.000 TRP 14 1.040 -0.380 21.930 12.845 -99.200 -91.000 TRP6 14 1.020 -1.547 19.987 12.146 -99.200 -91.000 HIS 15 0.900 3.460 28.223 12.079 -99.200 -91.000 HIS 19 0.900 2.110 21.922 4.800 -99.200 -91.000 PHE 20 1.000 -5.164 17.141 9.842 -99.200 -91.000 PHE 23 1.000 0.868 15.301 2.566 -99.200 -91.000 TYR 31 0.840 6.911 9.640 5.269 -99.200 -91.000 PHE 42 1.000 20.550 0.867 23.566 -99.200 -91.000 HIS 51 0.900 19.698 -2.150 32.522 -99.200 -91.000 PHE 53 1.000 19.242 -4.103 21.786 -99.200 -91.000 TYR 54 0.840 11.204 -6.091 22.275 -99.200 -91.000 PHE 57 1.000 16.222 0.765 19.841 -99.200 -91.000 HIS 59 0.900 12.660 4.722 29.293 -99.200 -91.000 HIS 68 0.900 10.596 15.636 19.138 -99.200 -91.000 PHE 71 1.000 7.419 11.414 15.920 -99.200 -91.000 TRP 83 1.040 -3.539 10.166 22.179 -99.200 -91.000 TRP6 83 1.020 -5.738 10.000 23.027 -99.200 -91.000 HIS 87 0.900 0.862 5.482 28.434 -99.200 -91.000 TYR 90 0.840 6.196 -4.532 25.267 -99.200 -91.000 PHE 93 1.000 8.293 -16.460 17.823 -99.200 -91.000 HIS 94 0.900 3.034 -15.725 23.021 -99.200 -91.000 PHE 100 1.000 2.174 -10.911 15.992 -99.200 -91.000 TRP 104 1.040 -1.742 -1.897 26.590 -99.200 -91.000 TRP6 104 1.020 -1.987 -0.809 28.673 -99.200 -91.000 TYR 107 0.840 7.583 7.528 28.546 -99.200 -91.000 HIS 108 0.900 5.428 5.909 34.655 -99.200 -91.000 PHE 111 1.000 15.703 0.913 31.222 -99.200 -91.000 PHE 114 1.000 8.912 1.087 29.550 -99.200 -91.000 HIS 116 0.900 8.412 -3.138 39.666 -99.200 -91.000 TYR 118 0.840 9.714 -5.496 28.643 -99.200 -91.000 TYR 125 0.840 -1.307 -9.228 31.294 -99.200 -91.000 TYR 131 0.840 -3.283 -9.127 17.187 -99.200 -91.000 PHE 132 1.000 -3.581 -5.548 20.238 -99.200 -91.000 PHE 136 1.000 -8.204 -1.949 21.131 -99.200 -91.000 PHE 141 1.000 6.146 4.233 21.029 -99.200 -91.000 PHE 142 1.000 0.355 0.001 17.233 -99.200 -91.000 TRP 148 1.040 13.014 -14.673 13.621 -99.200 -91.000 TRP6 148 1.020 11.186 -13.298 14.116 -99.200 -91.000 PHE 151 1.000 14.467 -4.474 9.022 -99.200 -91.000 PHE 154 1.000 8.990 -4.842 8.467 -99.200 -91.000 PHE 164 1.000 -1.852 3.032 11.802 -99.200 -91.000 PHE 165 1.000 -3.863 11.268 11.834 -99.200 -91.000 PHE 169 1.000 9.995 4.206 16.078 -99.200 -91.000 TYR 174 0.840 22.610 -7.229 18.469 -99.200 -91.000 TYR 175 0.840 24.313 -5.267 10.148 -99.200 -91.000 HIS 190 0.900 -1.975 9.513 7.518 -99.200 -91.000 HIS 191 0.900 3.971 13.972 4.018 -99.200 -91.000 PHE 197 1.000 12.371 19.632 11.392 -99.200 -91.000 HIS 198 0.900 7.239 17.195 11.565 -99.200 -91.000 TYR 209 0.840 16.692 10.862 23.327 -99.200 -91.000 TRP 213 1.040 20.048 5.026 28.638 -99.200 -91.000 TRP6 213 1.020 20.008 2.642 28.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pd5B1 LYS 3 HA 0.05 -0.08 0.19 -0.75 4.32 3.73 1pd5B1 LYS 3 HB2 0.03 -0.03 -0.01 -0.04 1.87 1.82 1pd5B1 LYS 3 HB3 0.02 0.01 -0.34 -0.04 1.79 1.45 1pd5B1 LYS 3 HG2 0.06 0.02 -0.05 -0.04 1.46 1.45 1pd5B1 LYS 3 HG3 0.05 -0.01 -0.00 -0.04 1.46 1.45 1pd5B1 LYS 3 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.60 1pd5B1 LYS 3 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 1pd5B1 LYS 3 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 1pd5B1 LYS 3 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 1pd5B1 LYS 4 H 0.05 0.08 0.05 -0.55 8.42 8.05 1pd5B1 LYS 4 HA 0.04 0.14 0.61 -0.75 4.32 4.36 1pd5B1 LYS 4 HB2 0.03 -0.05 0.11 -0.04 1.87 1.91 1pd5B1 LYS 4 HB3 0.03 0.00 -0.14 -0.04 1.79 1.64 1pd5B1 LYS 4 HG2 0.10 -0.02 -0.03 -0.04 1.46 1.47 1pd5B1 LYS 4 HG3 0.07 0.05 -0.00 -0.04 1.46 1.54 1pd5B1 LYS 4 HD2 0.07 0.03 -0.13 -0.04 1.69 1.62 1pd5B1 LYS 4 HD3 0.10 -0.02 -0.01 -0.04 1.68 1.70 1pd5B1 LYS 4 HE2 0.20 -0.00 -0.03 -0.04 2.99 3.12 1pd5B1 LYS 4 HE3 0.11 0.00 -0.03 -0.04 2.99 3.03 1pd5B1 ILE 5 H 0.03 0.19 0.18 -0.55 8.25 8.10 1pd5B1 ILE 5 HA -0.02 0.13 0.75 -0.75 4.18 4.29 1pd5B1 ILE 5 HB 0.04 -0.02 0.11 -0.04 1.89 1.97 1pd5B1 ILE 5 HG12 0.02 -0.01 0.01 -0.04 1.49 1.48 1pd5B1 ILE 5 HG13 0.01 -0.02 0.05 -0.04 1.21 1.21 1pd5B1 ILE 5 HG23 0.08 0.02 -0.02 -0.04 0.93 0.97 1pd5B1 ILE 5 HD13 -0.00 0.06 -0.22 -0.04 0.88 0.67 1pd5B1 THR 6 H 0.02 0.12 0.11 -0.55 8.28 7.98 1pd5B1 THR 6 HA 0.10 0.25 1.04 -0.75 4.39 5.02 1pd5B1 THR 6 HB 0.13 -0.05 0.15 -0.04 4.32 4.50 1pd5B1 THR 6 HG23 0.12 0.02 -0.13 -0.04 1.22 1.19 1pd5B1 GLY 7 H 0.15 0.10 0.15 -0.55 8.43 8.28 1pd5B1 GLY 7 HA2 0.27 0.29 1.09 -0.51 4.01 5.15 1pd5B1 GLY 7 HA3 0.07 0.01 0.37 -0.51 4.01 3.95 1pd5B1 TYR 8 H -0.14 0.34 0.24 -0.55 8.29 8.18 1pd5B1 TYR 8 HA 0.03 0.25 1.05 -0.75 4.56 5.14 1pd5B1 TYR 8 HB2 -0.28 0.08 -0.21 -0.04 3.06 2.61 1pd5B1 TYR 8 HB3 0.12 0.05 -0.47 -0.04 2.98 2.63 1pd5B1 TYR 8 HD2 0.05 0.02 -0.29 -0.04 7.15 6.89 1pd5B1 TYR 8 HE2 0.02 0.01 -0.08 -0.04 6.85 6.76 1pd5B1 THR 9 H 0.01 0.75 0.31 -0.55 8.28 8.81 1pd5B1 THR 9 HA -0.08 0.12 1.11 -0.75 4.39 4.79 1pd5B1 THR 9 HB -0.08 0.02 0.15 -0.04 4.32 4.37 1pd5B1 THR 9 HG23 -0.03 0.04 -0.24 -0.04 1.22 0.94 1pd5B1 THR 10 H -0.06 0.15 0.13 -0.55 8.28 7.94 1pd5B1 THR 10 HA -0.10 0.18 0.60 -0.75 4.39 4.33 1pd5B1 THR 10 HB -0.06 -0.03 0.16 -0.04 4.32 4.35 1pd5B1 THR 10 HG23 -0.08 -0.00 -0.20 -0.04 1.22 0.89 1pd5B1 VAL 11 H -0.24 0.60 0.23 -0.55 8.24 8.28 1pd5B1 VAL 11 HA -0.30 0.15 0.64 -0.75 4.13 3.86 1pd5B1 VAL 11 HB -0.53 -0.03 0.02 -0.04 2.12 1.54 1pd5B1 VAL 11 HG13 -0.99 -0.03 -0.33 -0.04 0.97 -0.43 1pd5B1 VAL 11 HG23 -0.52 0.01 -0.20 -0.04 0.95 0.20 1pd5B1 ASP 12 H -0.22 0.21 0.08 -0.55 8.40 7.93 1pd5B1 ASP 12 HA -0.10 0.06 0.56 -0.75 4.63 4.40 1pd5B1 ASP 12 HB2 -0.10 0.11 0.10 -0.04 2.71 2.78 1pd5B1 ASP 12 HB3 -0.10 0.01 0.17 -0.04 2.70 2.74 1pd5B1 ILE 13 H -0.07 0.27 0.25 -0.55 8.25 8.15 1pd5B1 ILE 13 HA 0.02 0.06 0.11 -0.75 4.18 3.62 1pd5B1 ILE 13 HB 0.03 -0.01 0.20 -0.04 1.89 2.07 1pd5B1 ILE 13 HG12 -0.05 -0.02 0.00 -0.04 1.49 1.38 1pd5B1 ILE 13 HG13 -0.23 0.13 -0.01 -0.04 1.21 1.05 1pd5B1 ILE 13 HG23 0.22 0.01 -0.16 -0.04 0.93 0.96 1pd5B1 ILE 13 HD13 -0.01 0.00 0.07 -0.04 0.88 0.90 1pd5B1 SER 14 H 0.03 0.08 -0.04 -0.55 8.46 7.98 1pd5B1 SER 14 HA 0.08 0.10 0.40 -0.75 4.49 4.31 1pd5B1 SER 14 HB2 0.04 0.05 0.11 -0.04 3.95 4.10 1pd5B1 SER 14 HB3 0.03 -0.00 0.11 -0.04 3.93 4.03 1pd5B1 GLN 15 H 0.02 0.20 -0.68 -0.55 8.47 7.46 1pd5B1 GLN 15 HA 0.04 0.19 0.77 -0.75 4.36 4.61 1pd5B1 GLN 15 HB2 -0.03 0.06 0.02 -0.04 2.15 2.15 1pd5B1 GLN 15 HB3 -0.02 -0.03 0.17 -0.04 2.02 2.10 1pd5B1 GLN 15 HG2 -0.01 -0.07 -0.07 -0.04 2.40 2.21 1pd5B1 GLN 15 HG3 -0.02 0.00 0.01 -0.04 2.39 2.33 1pd5B1 GLN 15 HE21 0.02 0.01 -0.06 -0.04 6.97 6.90 1pd5B1 GLN 15 HE22 0.01 -0.07 -0.17 -0.04 7.69 7.42 1pd5B1 TRP 16 H 0.21 0.74 -0.16 -0.55 7.97 8.21 1pd5B1 TRP 16 HA -0.14 0.11 0.58 -0.75 4.62 4.42 1pd5B1 TRP 16 HB2 -0.09 0.11 0.11 -0.04 3.23 3.33 1pd5B1 TRP 16 HB3 -0.02 -0.09 0.17 -0.04 3.23 3.25 1pd5B1 TRP 16 HD1 -0.09 0.03 0.06 -0.04 7.22 7.18 1pd5B1 TRP 16 HE1 -0.07 0.05 -0.03 -0.04 10.20 10.11 1pd5B1 TRP 16 HE3 -0.19 -0.01 -0.06 -0.04 7.59 7.29 1pd5B1 TRP 16 HZ2 -0.16 0.08 -0.00 -0.04 7.44 7.31 1pd5B1 TRP 16 HZ3 -1.35 0.00 -0.05 -0.04 7.13 5.69 1pd5B1 TRP 16 HH2 -0.31 0.09 -0.02 -0.04 7.19 6.90 1pd5B1 HIS 17 H -0.07 0.22 0.20 -0.55 8.41 8.21 1pd5B1 HIS 17 HA 0.04 0.12 0.40 -0.75 4.63 4.45 1pd5B1 HIS 17 HB2 0.01 -0.02 0.09 -0.04 3.26 3.30 1pd5B1 HIS 17 HB3 -0.02 -0.00 0.09 -0.04 3.20 3.23 1pd5B1 HIS 17 HD2 0.04 -0.01 0.04 -0.04 6.97 7.00 1pd5B1 HIS 17 HE1 0.03 0.02 0.02 -0.04 7.75 7.78 1pd5B1 ARG 18 H -0.79 0.09 -0.44 -0.55 8.46 6.77 1pd5B1 ARG 18 HA -0.05 0.18 0.62 -0.75 4.34 4.33 1pd5B1 ARG 18 HB2 -1.88 0.08 -0.02 -0.04 1.90 0.04 1pd5B1 ARG 18 HB3 -0.49 -0.03 0.10 -0.04 1.80 1.33 1pd5B1 ARG 18 HG2 -0.33 0.01 -0.12 -0.04 1.67 1.20 1pd5B1 ARG 18 HG3 -0.37 -0.05 -0.08 -0.04 1.67 1.12 1pd5B1 ARG 18 HD2 0.09 -0.03 -0.05 -0.04 3.22 3.19 1pd5B1 ARG 18 HD3 -0.14 0.09 -0.06 -0.04 3.22 3.06 1pd5B1 LYS 19 H -0.03 0.63 -0.34 -0.55 8.42 8.13 1pd5B1 LYS 19 HA 0.14 -0.00 0.32 -0.75 4.32 4.03 1pd5B1 LYS 19 HB2 0.22 0.04 0.08 -0.04 1.87 2.17 1pd5B1 LYS 19 HB3 0.15 0.42 0.19 -0.04 1.79 2.51 1pd5B1 LYS 19 HG2 0.08 0.07 -0.03 -0.04 1.46 1.55 1pd5B1 LYS 19 HG3 0.04 -0.08 -0.15 -0.04 1.46 1.23 1pd5B1 LYS 19 HD2 0.12 -0.07 -0.15 -0.04 1.69 1.55 1pd5B1 LYS 19 HD3 0.13 -0.02 -0.11 -0.04 1.68 1.63 1pd5B1 LYS 19 HE2 0.03 0.00 -0.10 -0.04 2.99 2.88 1pd5B1 LYS 19 HE3 0.05 -0.02 -0.08 -0.04 2.99 2.90 1pd5B1 GLU 20 H -0.03 0.17 -0.30 -0.55 8.60 7.88 1pd5B1 GLU 20 HA -0.08 0.09 0.41 -0.75 4.29 3.95 1pd5B1 GLU 20 HB2 -0.13 0.04 0.09 -0.04 2.09 2.05 1pd5B1 GLU 20 HB3 -0.44 -0.00 0.02 -0.04 1.99 1.53 1pd5B1 GLU 20 HG2 -0.17 -0.02 0.04 -0.04 2.34 2.15 1pd5B1 GLU 20 HG3 -0.09 0.02 0.01 -0.04 2.34 2.24 1pd5B1 HIS 21 H -0.49 0.11 -0.05 -0.55 8.41 7.43 1pd5B1 HIS 21 HA -0.09 0.01 0.52 -0.75 4.63 4.32 1pd5B1 HIS 21 HB2 -0.12 0.13 0.09 -0.04 3.26 3.32 1pd5B1 HIS 21 HB3 0.16 0.02 0.01 -0.04 3.20 3.36 1pd5B1 HIS 21 HD2 0.07 0.01 0.02 -0.04 6.97 7.02 1pd5B1 HIS 21 HE1 -0.06 0.09 0.06 -0.04 7.75 7.80 1pd5B1 PHE 22 H 0.01 0.63 -0.17 -0.55 8.34 8.26 1pd5B1 PHE 22 HA 0.02 0.15 0.34 -0.75 4.62 4.38 1pd5B1 PHE 22 HB2 -0.53 -0.01 -0.01 -0.04 3.15 2.57 1pd5B1 PHE 22 HB3 0.02 0.07 0.07 -0.04 3.06 3.19 1pd5B1 PHE 22 HD2 0.17 0.16 -0.06 -0.04 7.28 7.51 1pd5B1 PHE 22 HE2 0.05 -0.01 -0.09 -0.04 7.38 7.29 1pd5B1 PHE 22 HZ 0.24 -0.02 -0.07 -0.04 7.32 7.43 1pd5B1 GLU 23 H 0.01 0.41 -0.29 -0.55 8.60 8.18 1pd5B1 GLU 23 HA -0.17 0.05 0.13 -0.75 4.29 3.55 1pd5B1 GLU 23 HB2 -0.05 0.09 0.05 -0.04 2.09 2.13 1pd5B1 GLU 23 HB3 -0.03 -0.04 0.02 -0.04 1.99 1.91 1pd5B1 GLU 23 HG2 0.16 -0.05 -0.02 -0.04 2.34 2.39 1pd5B1 GLU 23 HG3 0.16 0.23 0.12 -0.04 2.34 2.80 1pd5B1 ALA 24 H -0.19 0.44 -0.19 -0.55 8.40 7.91 1pd5B1 ALA 24 HA -0.22 0.06 0.62 -0.75 4.34 4.04 1pd5B1 ALA 24 HB3 -0.50 0.00 0.11 -0.04 1.41 0.99 1pd5B1 PHE 25 H -0.19 0.80 -0.05 -0.55 8.34 8.34 1pd5B1 PHE 25 HA -0.02 -0.02 0.18 -0.75 4.62 4.00 1pd5B1 PHE 25 HB2 -0.02 0.20 -0.01 -0.04 3.15 3.29 1pd5B1 PHE 25 HB3 0.10 -0.16 -0.03 -0.04 3.06 2.93 1pd5B1 PHE 25 HD2 -0.07 0.12 -0.08 -0.04 7.28 7.21 1pd5B1 PHE 25 HE2 -0.20 -0.01 0.00 -0.04 7.38 7.14 1pd5B1 PHE 25 HZ -0.40 -0.03 -0.01 -0.04 7.32 6.85 1pd5B1 GLN 26 H -0.12 0.28 -0.68 -0.55 8.47 7.40 1pd5B1 GLN 26 HA 0.09 0.04 0.67 -0.75 4.36 4.41 1pd5B1 GLN 26 HB2 -0.24 0.09 0.02 -0.04 2.15 1.98 1pd5B1 GLN 26 HB3 -0.10 -0.07 0.05 -0.04 2.02 1.86 1pd5B1 GLN 26 HG2 -0.70 0.15 -0.09 -0.04 2.40 1.72 1pd5B1 GLN 26 HG3 -1.26 -0.06 -0.07 -0.04 2.39 0.95 1pd5B1 GLN 26 HE21 0.31 -0.09 -0.01 -0.04 6.97 7.14 1pd5B1 GLN 26 HE22 0.14 0.02 -0.04 -0.04 7.69 7.77 1pd5B1 SER 27 H -0.06 0.34 -0.23 -0.55 8.46 7.97 1pd5B1 SER 27 HA 0.00 0.37 1.50 -0.75 4.49 5.61 1pd5B1 SER 27 HB2 -0.03 -0.05 0.13 -0.04 3.95 3.96 1pd5B1 SER 27 HB3 -0.04 -0.01 -0.11 -0.04 3.93 3.73 1pd5B1 VAL 28 H -0.03 0.13 0.09 -0.55 8.24 7.87 1pd5B1 VAL 28 HA -0.02 0.29 0.90 -0.75 4.13 4.55 1pd5B1 VAL 28 HB -0.05 -0.04 -0.01 -0.04 2.12 1.98 1pd5B1 VAL 28 HG13 -0.03 0.04 0.15 -0.04 0.97 1.09 1pd5B1 VAL 28 HG23 -0.09 -0.02 -0.03 -0.04 0.95 0.77 1pd5B1 ALA 29 H -0.15 0.29 0.16 -0.55 8.40 8.15 1pd5B1 ALA 29 HA -0.02 0.21 0.71 -0.75 4.34 4.49 1pd5B1 ALA 29 HB3 -0.31 -0.01 -0.00 -0.04 1.41 1.05 1pd5B1 GLN 30 H 0.03 -0.02 -0.57 -0.55 8.47 7.37 1pd5B1 GLN 30 HA 0.22 0.15 0.09 -0.75 4.36 4.06 1pd5B1 GLN 30 HB2 0.11 -0.06 -0.30 -0.04 2.15 1.85 1pd5B1 GLN 30 HB3 0.08 0.00 -0.05 -0.04 2.02 2.01 1pd5B1 GLN 30 HG2 0.09 -0.05 -0.33 -0.04 2.40 2.06 1pd5B1 GLN 30 HG3 0.21 0.13 0.00 -0.04 2.39 2.69 1pd5B1 GLN 30 HE21 0.11 -0.07 -0.08 -0.04 6.97 6.89 1pd5B1 GLN 30 HE22 0.09 0.02 -0.12 -0.04 7.69 7.64 1pd5B1 CYS 31 H 0.21 0.09 0.34 -0.55 8.50 8.59 1pd5B1 CYS 31 HA 0.04 0.16 0.73 -0.75 4.58 4.76 1pd5B1 CYS 31 HB2 0.12 0.14 0.16 -0.04 2.97 3.34 1pd5B1 CYS 31 HB3 0.13 0.05 0.06 -0.04 2.97 3.16 1pd5B1 THR 32 H 0.02 0.19 0.23 -0.55 8.28 8.17 1pd5B1 THR 32 HA -0.10 0.10 0.95 -0.75 4.39 4.58 1pd5B1 THR 32 HB -0.01 -0.07 0.08 -0.04 4.32 4.27 1pd5B1 THR 32 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.16 1pd5B1 TYR 33 H -0.41 0.57 0.32 -0.55 8.29 8.22 1pd5B1 TYR 33 HA -0.00 0.13 0.04 -0.75 4.56 3.97 1pd5B1 TYR 33 HB2 -0.03 -0.01 0.20 -0.04 3.06 3.18 1pd5B1 TYR 33 HB3 -0.03 0.10 0.16 -0.04 2.98 3.17 1pd5B1 TYR 33 HD2 -0.10 0.02 -0.34 -0.04 7.15 6.68 1pd5B1 TYR 33 HE2 -0.39 0.02 -0.14 -0.04 6.85 6.30 1pd5B1 ASN 34 H 0.17 0.27 0.24 -0.55 8.53 8.67 1pd5B1 ASN 34 HA 0.04 0.37 1.14 -0.75 4.76 5.56 1pd5B1 ASN 34 HB2 0.06 -0.04 -0.01 -0.04 2.88 2.85 1pd5B1 ASN 34 HB3 0.08 0.09 -0.08 -0.04 2.79 2.85 1pd5B1 ASN 34 HD21 0.03 0.37 -0.02 -0.04 7.03 7.37 1pd5B1 ASN 34 HD22 0.04 -0.06 -0.14 -0.04 7.74 7.55 1pd5B1 GLN 35 H 0.09 0.41 0.35 -0.55 8.47 8.77 1pd5B1 GLN 35 HA 0.10 0.11 0.69 -0.75 4.36 4.52 1pd5B1 GLN 35 HB2 0.09 0.03 0.14 -0.04 2.15 2.36 1pd5B1 GLN 35 HB3 0.15 0.04 -0.40 -0.04 2.02 1.76 1pd5B1 GLN 35 HG2 0.10 0.03 0.02 -0.04 2.40 2.51 1pd5B1 GLN 35 HG3 0.09 0.02 -0.14 -0.04 2.39 2.32 1pd5B1 GLN 35 HE21 0.16 -0.05 -0.08 -0.04 6.97 6.96 1pd5B1 GLN 35 HE22 0.23 0.03 -0.12 -0.04 7.69 7.79 1pd5B1 THR 36 H 0.11 0.26 0.24 -0.55 8.28 8.34 1pd5B1 THR 36 HA 0.20 0.34 1.29 -0.75 4.39 5.47 1pd5B1 THR 36 HB 0.18 0.02 0.12 -0.04 4.32 4.60 1pd5B1 THR 36 HG23 0.34 -0.02 -0.38 -0.04 1.22 1.11 1pd5B1 VAL 37 H 0.16 0.77 0.43 -0.55 8.24 9.06 1pd5B1 VAL 37 HA 0.08 0.15 0.89 -0.75 4.13 4.50 1pd5B1 VAL 37 HB 0.09 -0.01 -0.14 -0.04 2.12 2.02 1pd5B1 VAL 37 HG13 0.08 0.01 -0.16 -0.04 0.97 0.86 1pd5B1 VAL 37 HG23 0.05 0.00 -0.05 -0.04 0.95 0.91 1pd5B1 GLN 38 H 0.06 0.18 0.05 -0.55 8.47 8.21 1pd5B1 GLN 38 HA 0.05 0.20 0.69 -0.75 4.36 4.54 1pd5B1 GLN 38 HB2 0.07 -0.05 0.12 -0.04 2.15 2.25 1pd5B1 GLN 38 HB3 0.10 0.03 -0.10 -0.04 2.02 2.02 1pd5B1 GLN 38 HG2 0.08 -0.07 -0.12 -0.04 2.40 2.26 1pd5B1 GLN 38 HG3 0.11 -0.01 -0.04 -0.04 2.39 2.41 1pd5B1 GLN 38 HE21 0.04 0.32 0.03 -0.04 6.97 7.33 1pd5B1 GLN 38 HE22 0.10 -0.02 -0.16 -0.04 7.69 7.56 1pd5B1 LEU 39 H 0.03 0.66 0.04 -0.55 8.37 8.56 1pd5B1 LEU 39 HA 0.03 0.02 0.44 -0.75 4.35 4.09 1pd5B1 LEU 39 HB2 0.04 0.20 0.12 -0.04 1.64 1.96 1pd5B1 LEU 39 HB3 0.04 -0.06 -0.28 -0.04 1.64 1.30 1pd5B1 LEU 39 HG 0.08 0.00 -0.05 -0.04 1.64 1.64 1pd5B1 LEU 39 HD13 0.15 0.01 -0.13 -0.04 0.93 0.92 1pd5B1 LEU 39 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1pd5B1 ASP 40 H 0.01 0.16 0.21 -0.55 8.40 8.24 1pd5B1 ASP 40 HA -0.03 0.16 0.67 -0.75 4.63 4.68 1pd5B1 ASP 40 HB2 0.00 0.07 0.13 -0.04 2.71 2.87 1pd5B1 ASP 40 HB3 0.02 0.01 0.26 -0.04 2.70 2.95 1pd5B1 ILE 41 H -0.02 0.91 0.34 -0.55 8.25 8.94 1pd5B1 ILE 41 HA 0.13 0.29 0.91 -0.75 4.18 4.75 1pd5B1 ILE 41 HB 0.36 -0.03 0.06 -0.04 1.89 2.23 1pd5B1 ILE 41 HG12 -0.02 0.06 -0.20 -0.04 1.49 1.28 1pd5B1 ILE 41 HG13 -0.04 -0.01 -0.25 -0.04 1.21 0.87 1pd5B1 ILE 41 HG23 0.10 0.02 -0.30 -0.04 0.93 0.70 1pd5B1 ILE 41 HD13 0.08 0.00 -0.13 -0.04 0.88 0.79 1pd5B1 THR 42 H 0.02 0.14 -0.14 -0.55 8.28 7.76 1pd5B1 THR 42 HA -0.02 0.10 0.41 -0.75 4.39 4.12 1pd5B1 THR 42 HB 0.02 -0.00 0.16 -0.04 4.32 4.45 1pd5B1 THR 42 HG23 -0.01 0.05 0.04 -0.04 1.22 1.25 1pd5B1 ALA 43 H 0.07 0.09 -0.07 -0.55 8.40 7.94 1pd5B1 ALA 43 HA 0.04 0.08 0.29 -0.75 4.34 3.99 1pd5B1 ALA 43 HB3 0.07 0.04 0.15 -0.04 1.41 1.63 1pd5B1 PHE 44 H 0.24 -0.03 -0.25 -0.55 8.34 7.75 1pd5B1 PHE 44 HA 0.15 0.16 0.23 -0.75 4.62 4.41 1pd5B1 PHE 44 HB2 0.09 0.03 0.08 -0.04 3.15 3.31 1pd5B1 PHE 44 HB3 0.09 -0.02 0.06 -0.04 3.06 3.14 1pd5B1 PHE 44 HD2 0.12 0.08 -0.02 -0.04 7.28 7.42 1pd5B1 PHE 44 HE2 -0.87 -0.02 -0.09 -0.04 7.38 6.36 1pd5B1 PHE 44 HZ -0.47 -0.11 -0.36 -0.04 7.32 6.33 1pd5B1 LEU 45 H 0.15 0.95 -0.14 -0.55 8.37 8.79 1pd5B1 LEU 45 HA 0.02 -0.05 0.39 -0.75 4.35 3.95 1pd5B1 LEU 45 HB2 -0.03 0.21 0.14 -0.04 1.64 1.92 1pd5B1 LEU 45 HB3 -0.06 0.03 0.05 -0.04 1.64 1.62 1pd5B1 LEU 45 HG -0.36 -0.04 -0.02 -0.04 1.64 1.18 1pd5B1 LEU 45 HD13 -0.42 -0.01 -0.06 -0.04 0.93 0.39 1pd5B1 LEU 45 HD23 0.08 -0.02 0.03 -0.04 0.89 0.94 1pd5B1 LYS 46 H -0.01 0.60 -0.04 -0.55 8.42 8.42 1pd5B1 LYS 46 HA -0.03 -0.06 0.28 -0.75 4.32 3.75 1pd5B1 LYS 46 HB2 -0.01 0.19 0.29 -0.04 1.87 2.30 1pd5B1 LYS 46 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.75 1pd5B1 LYS 46 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.40 1pd5B1 LYS 46 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.46 1pd5B1 LYS 46 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.57 1pd5B1 LYS 46 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 1pd5B1 LYS 46 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1pd5B1 LYS 46 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 1pd5B1 THR 47 H -0.04 0.50 -0.08 -0.55 8.28 8.11 1pd5B1 THR 47 HA -0.11 -0.07 0.27 -0.75 4.39 3.72 1pd5B1 THR 47 HB -0.10 0.07 0.01 -0.04 4.32 4.25 1pd5B1 THR 47 HG23 -0.35 0.02 -0.19 -0.04 1.22 0.65 1pd5B1 VAL 48 H -0.17 0.50 -0.16 -0.55 8.24 7.85 1pd5B1 VAL 48 HA 0.08 -0.12 0.33 -0.75 4.13 3.66 1pd5B1 VAL 48 HB -0.10 0.21 0.20 -0.04 2.12 2.40 1pd5B1 VAL 48 HG13 0.16 -0.04 -0.25 -0.04 0.97 0.80 1pd5B1 VAL 48 HG23 -0.59 0.01 -0.03 -0.04 0.95 0.30 1pd5B1 LYS 49 H -0.03 0.55 0.08 -0.55 8.42 8.46 1pd5B1 LYS 49 HA 0.01 -0.06 0.45 -0.75 4.32 3.96 1pd5B1 LYS 49 HB2 -0.02 0.11 0.16 -0.04 1.87 2.08 1pd5B1 LYS 49 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.74 1pd5B1 LYS 49 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.36 1pd5B1 LYS 49 HG3 0.02 -0.01 0.07 -0.04 1.46 1.49 1pd5B1 LYS 49 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 1pd5B1 LYS 49 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.55 1pd5B1 LYS 49 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1pd5B1 LYS 49 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1pd5B1 LYS 50 H -0.06 0.38 -0.10 -0.55 8.42 8.09 1pd5B1 LYS 50 HA -0.05 -0.05 0.40 -0.75 4.32 3.87 1pd5B1 LYS 50 HB2 -0.05 -0.11 0.05 -0.04 1.87 1.72 1pd5B1 LYS 50 HB3 -0.06 0.12 0.06 -0.04 1.79 1.87 1pd5B1 LYS 50 HG2 -0.10 0.08 -0.20 -0.04 1.46 1.19 1pd5B1 LYS 50 HG3 -0.07 -0.09 -0.09 -0.04 1.46 1.17 1pd5B1 LYS 50 HD2 -0.06 -0.08 -0.04 -0.04 1.69 1.47 1pd5B1 LYS 50 HD3 -0.08 0.02 -0.10 -0.04 1.68 1.49 1pd5B1 LYS 50 HE2 -0.09 -0.05 -0.01 -0.04 2.99 2.79 1pd5B1 LYS 50 HE3 -0.14 0.09 0.02 -0.04 2.99 2.92 1pd5B1 ASN 51 H -0.14 0.41 0.17 -0.55 8.53 8.42 1pd5B1 ASN 51 HA -0.17 -0.02 0.65 -0.75 4.76 4.47 1pd5B1 ASN 51 HB2 -0.31 -0.00 0.10 -0.04 2.88 2.63 1pd5B1 ASN 51 HB3 -0.34 -0.13 0.19 -0.04 2.79 2.47 1pd5B1 ASN 51 HD21 -0.26 0.04 0.12 -0.04 7.03 6.89 1pd5B1 ASN 51 HD22 -0.20 0.48 0.19 -0.04 7.74 8.17 1pd5B1 LYS 52 H -0.41 -0.02 0.02 -0.55 8.42 7.46 1pd5B1 LYS 52 HA -0.13 1.02 1.98 -0.75 4.32 6.44 1pd5B1 LYS 52 HB2 -0.07 -0.15 0.11 -0.04 1.87 1.72 1pd5B1 LYS 52 HB3 -0.03 -0.08 0.14 -0.04 1.79 1.79 1pd5B1 LYS 52 HG2 -0.05 0.40 -0.04 -0.04 1.46 1.73 1pd5B1 LYS 52 HG3 -0.07 -0.05 -0.22 -0.04 1.46 1.08 1pd5B1 LYS 52 HD2 -0.03 -0.06 -0.00 -0.04 1.69 1.56 1pd5B1 LYS 52 HD3 -0.02 -0.10 0.01 -0.04 1.68 1.53 1pd5B1 LYS 52 HE2 -0.00 -0.07 0.01 -0.04 2.99 2.89 1pd5B1 LYS 52 HE3 -0.01 0.17 0.03 -0.04 2.99 3.14 1pd5B1 HIS 53 H -0.05 0.62 -0.15 -0.55 8.41 8.29 1pd5B1 HIS 53 HA 0.15 0.03 0.17 -0.75 4.63 4.23 1pd5B1 HIS 53 HB2 0.14 0.02 -0.06 -0.04 3.26 3.33 1pd5B1 HIS 53 HB3 0.27 -0.01 -0.03 -0.04 3.20 3.39 1pd5B1 HIS 53 HD2 0.06 0.05 -0.05 -0.04 6.97 6.99 1pd5B1 HIS 53 HE1 0.21 -0.04 -0.03 -0.04 7.75 7.84 1pd5B1 LYS 54 H 0.26 0.10 0.15 -0.55 8.42 8.37 1pd5B1 LYS 54 HA 0.21 0.11 0.77 -0.75 4.32 4.65 1pd5B1 LYS 54 HB2 0.19 -0.04 0.14 -0.04 1.87 2.12 1pd5B1 LYS 54 HB3 0.23 -0.06 0.07 -0.04 1.79 1.98 1pd5B1 LYS 54 HG2 0.18 0.06 0.10 -0.04 1.46 1.76 1pd5B1 LYS 54 HG3 0.21 0.01 0.06 -0.04 1.46 1.70 1pd5B1 LYS 54 HD2 0.17 -0.05 0.09 -0.04 1.69 1.86 1pd5B1 LYS 54 HD3 0.13 0.08 0.03 -0.04 1.68 1.87 1pd5B1 LYS 54 HE2 0.19 -0.03 0.03 -0.04 2.99 3.14 1pd5B1 LYS 54 HE3 0.12 0.01 0.03 -0.04 2.99 3.11 1pd5B1 PHE 55 H 0.35 0.20 0.09 -0.55 8.34 8.43 1pd5B1 PHE 55 HA 0.16 0.10 0.40 -0.75 4.62 4.52 1pd5B1 PHE 55 HB2 0.14 0.10 0.13 -0.04 3.15 3.47 1pd5B1 PHE 55 HB3 0.16 -0.05 0.13 -0.04 3.06 3.25 1pd5B1 PHE 55 HD2 0.12 0.02 -0.15 -0.04 7.28 7.23 1pd5B1 PHE 55 HE2 -0.06 0.01 -0.08 -0.04 7.38 7.22 1pd5B1 PHE 55 HZ 0.03 -0.00 -0.08 -0.04 7.32 7.23 1pd5B1 TYR 56 H 0.43 0.11 -0.12 -0.55 8.29 8.16 1pd5B1 TYR 56 HA 0.24 0.05 0.18 -0.75 4.56 4.27 1pd5B1 TYR 56 HB2 0.17 -0.01 0.10 -0.04 3.06 3.28 1pd5B1 TYR 56 HB3 0.09 0.06 0.08 -0.04 2.98 3.16 1pd5B1 TYR 56 HD2 0.18 -0.02 -0.01 -0.04 7.15 7.26 1pd5B1 TYR 56 HE2 0.22 0.14 -0.03 -0.04 6.85 7.14 1pd5B1 PRO 57 HA -0.41 0.06 0.61 -0.51 4.44 4.20 1pd5B1 PRO 57 HB2 -0.30 0.03 -0.08 -0.04 2.28 1.90 1pd5B1 PRO 57 HB3 -1.84 0.04 0.03 -0.04 2.02 0.21 1pd5B1 PRO 57 HG2 -0.01 0.13 0.01 -0.04 2.03 2.12 1pd5B1 PRO 57 HG3 -0.31 0.06 0.02 -0.04 2.03 1.75 1pd5B1 PRO 57 HD2 0.13 -0.05 -0.24 -0.04 3.68 3.47 1pd5B1 PRO 57 HD3 -0.11 0.14 0.01 -0.04 3.65 3.65 1pd5B1 ALA 58 H 0.07 0.41 -0.21 -0.55 8.40 8.12 1pd5B1 ALA 58 HA -0.31 -0.01 0.46 -0.75 4.34 3.72 1pd5B1 ALA 58 HB3 -0.23 0.03 -0.00 -0.04 1.41 1.16 1pd5B1 PHE 59 H 0.02 0.73 -0.09 -0.55 8.34 8.46 1pd5B1 PHE 59 HA -0.43 0.07 0.68 -0.75 4.62 4.19 1pd5B1 PHE 59 HB2 -0.38 0.06 0.05 -0.04 3.15 2.84 1pd5B1 PHE 59 HB3 -0.07 0.05 0.04 -0.04 3.06 3.04 1pd5B1 PHE 59 HD2 -0.54 0.01 -0.15 -0.04 7.28 6.57 1pd5B1 PHE 59 HE2 -0.29 -0.01 -0.09 -0.04 7.38 6.95 1pd5B1 PHE 59 HZ -0.16 -0.01 -0.09 -0.04 7.32 7.02 1pd5B1 ILE 60 H -0.04 0.68 0.02 -0.55 8.25 8.36 1pd5B1 ILE 60 HA -0.08 -0.01 0.40 -0.75 4.18 3.74 1pd5B1 ILE 60 HB -0.14 0.07 0.14 -0.04 1.89 1.92 1pd5B1 ILE 60 HG12 -0.13 -0.05 -0.02 -0.04 1.49 1.24 1pd5B1 ILE 60 HG13 -0.26 0.10 0.07 -0.04 1.21 1.09 1pd5B1 ILE 60 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1pd5B1 ILE 60 HD13 -1.05 -0.02 -0.14 -0.04 0.88 -0.37 1pd5B1 HIS 61 H -0.02 0.47 -0.45 -0.55 8.41 7.86 1pd5B1 HIS 61 HA -0.40 0.00 0.15 -0.75 4.63 3.62 1pd5B1 HIS 61 HB2 0.24 0.07 0.10 -0.04 3.26 3.64 1pd5B1 HIS 61 HB3 -0.16 0.11 0.10 -0.04 3.20 3.21 1pd5B1 HIS 61 HD2 -0.83 -0.06 -0.01 -0.04 6.97 6.03 1pd5B1 HIS 61 HE1 0.10 0.14 -0.10 -0.04 7.75 7.85 1pd5B1 ILE 62 H -0.45 0.40 -0.27 -0.55 8.25 7.37 1pd5B1 ILE 62 HA -0.38 0.03 0.39 -0.75 4.18 3.47 1pd5B1 ILE 62 HB -0.93 0.10 0.15 -0.04 1.89 1.17 1pd5B1 ILE 62 HG12 -0.48 -0.05 -0.01 -0.04 1.49 0.91 1pd5B1 ILE 62 HG13 -0.75 0.13 0.05 -0.04 1.21 0.61 1pd5B1 ILE 62 HG23 -0.41 -0.02 -0.16 -0.04 0.93 0.29 1pd5B1 ILE 62 HD13 -0.68 -0.02 -0.13 -0.04 0.88 0.00 1pd5B1 LEU 63 H -0.50 0.53 -0.18 -0.55 8.37 7.68 1pd5B1 LEU 63 HA -0.59 -0.01 0.30 -0.75 4.35 3.30 1pd5B1 LEU 63 HB2 -0.14 0.10 0.14 -0.04 1.64 1.70 1pd5B1 LEU 63 HB3 -0.46 -0.04 -0.02 -0.04 1.64 1.07 1pd5B1 LEU 63 HG -0.75 0.13 -0.05 -0.04 1.64 0.93 1pd5B1 LEU 63 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.70 1pd5B1 LEU 63 HD23 -1.23 -0.02 -0.06 -0.04 0.89 -0.46 1pd5B1 ALA 64 H -0.18 0.92 -0.05 -0.55 8.40 8.54 1pd5B1 ALA 64 HA -0.43 -0.02 0.26 -0.75 4.34 3.39 1pd5B1 ALA 64 HB3 -0.14 0.01 0.00 -0.04 1.41 1.24 1pd5B1 ARG 65 H -0.36 0.52 -0.32 -0.55 8.46 7.75 1pd5B1 ARG 65 HA -0.25 0.02 0.59 -0.75 4.34 3.95 1pd5B1 ARG 65 HB2 0.06 0.12 -0.08 -0.04 1.90 1.96 1pd5B1 ARG 65 HB3 0.02 -0.08 -0.01 -0.04 1.80 1.69 1pd5B1 ARG 65 HG2 -0.29 -0.03 0.02 -0.04 1.67 1.33 1pd5B1 ARG 65 HG3 -0.36 0.12 0.03 -0.04 1.67 1.42 1pd5B1 ARG 65 HD2 -0.13 -0.04 0.00 -0.04 3.22 3.01 1pd5B1 ARG 65 HD3 -0.01 0.04 0.04 -0.04 3.22 3.25 1pd5B1 LEU 66 H -0.34 0.52 -0.15 -0.55 8.37 7.85 1pd5B1 LEU 66 HA -0.18 0.05 0.71 -0.75 4.35 4.18 1pd5B1 LEU 66 HB2 -0.39 0.10 0.20 -0.04 1.64 1.51 1pd5B1 LEU 66 HB3 -0.23 -0.09 0.06 -0.04 1.64 1.34 1pd5B1 LEU 66 HG -0.49 0.14 -0.01 -0.04 1.64 1.23 1pd5B1 LEU 66 HD13 -0.42 -0.02 -0.04 -0.04 0.93 0.41 1pd5B1 LEU 66 HD23 -0.69 -0.01 -0.09 -0.04 0.89 0.05 1pd5B1 MET 67 H -0.57 0.55 0.05 -0.55 8.47 7.95 1pd5B1 MET 67 HA -0.27 -0.02 0.22 -0.75 4.52 3.69 1pd5B1 MET 67 HB2 -0.70 0.06 -0.03 -0.04 2.15 1.45 1pd5B1 MET 67 HB3 -0.41 0.03 -0.02 -0.04 2.03 1.59 1pd5B1 MET 67 HG2 -1.53 0.08 -0.11 -0.04 2.63 1.03 1pd5B1 MET 67 HG3 -2.18 -0.02 -0.07 -0.04 2.56 0.24 1pd5B1 MET 67 HE3 -0.39 0.02 0.02 -0.04 2.10 1.71 1pd5B1 ASN 68 H -0.41 0.33 -0.62 -0.55 8.53 7.28 1pd5B1 ASN 68 HA -0.19 0.09 0.57 -0.75 4.76 4.48 1pd5B1 ASN 68 HB2 -0.58 0.08 0.14 -0.04 2.88 2.48 1pd5B1 ASN 68 HB3 -0.22 -0.05 0.19 -0.04 2.79 2.67 1pd5B1 ASN 68 HD21 -0.72 0.47 0.16 -0.04 7.03 6.90 1pd5B1 ASN 68 HD22 -1.42 0.36 0.10 -0.04 7.74 6.74 1pd5B1 ALA 69 H -0.20 0.56 -0.49 -0.55 8.40 7.72 1pd5B1 ALA 69 HA -0.18 0.10 0.80 -0.75 4.34 4.30 1pd5B1 ALA 69 HB3 -0.31 -0.01 0.10 -0.04 1.41 1.16 1pd5B1 HIS 70 H -0.03 0.44 -0.12 -0.55 8.41 8.16 1pd5B1 HIS 70 HA 0.01 0.21 1.00 -0.75 4.63 5.10 1pd5B1 HIS 70 HB2 0.28 0.00 0.07 -0.04 3.26 3.57 1pd5B1 HIS 70 HB3 -0.05 -0.14 -0.00 -0.04 3.20 2.96 1pd5B1 HIS 70 HD2 0.08 0.06 -0.08 -0.04 6.97 6.99 1pd5B1 HIS 70 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.64 1pd5B1 PRO 71 HA -0.02 0.18 0.14 -0.51 4.44 4.23 1pd5B1 PRO 71 HB2 -0.10 -0.00 -0.10 -0.04 2.28 2.04 1pd5B1 PRO 71 HB3 -0.06 0.09 0.03 -0.04 2.02 2.04 1pd5B1 PRO 71 HG2 -0.01 -0.02 0.03 -0.04 2.03 1.98 1pd5B1 PRO 71 HG3 -0.02 0.06 0.03 -0.04 2.03 2.06 1pd5B1 PRO 71 HD2 0.09 0.06 0.18 -0.04 3.68 3.97 1pd5B1 PRO 71 HD3 0.02 0.27 0.10 -0.04 3.65 4.00 1pd5B1 GLU 72 H -0.15 0.08 -0.28 -0.55 8.60 7.71 1pd5B1 GLU 72 HA -0.21 0.06 0.55 -0.75 4.29 3.94 1pd5B1 GLU 72 HB2 -0.57 0.34 0.27 -0.04 2.09 2.08 1pd5B1 GLU 72 HB3 -0.42 -0.10 0.14 -0.04 1.99 1.57 1pd5B1 GLU 72 HG2 -1.43 0.13 -0.15 -0.04 2.34 0.85 1pd5B1 GLU 72 HG3 -0.91 -0.10 -0.01 -0.04 2.34 1.27 1pd5B1 PHE 73 H -0.08 0.50 -0.32 -0.55 8.34 7.88 1pd5B1 PHE 73 HA -0.05 0.18 0.72 -0.75 4.62 4.71 1pd5B1 PHE 73 HB2 -0.09 0.24 0.14 -0.04 3.15 3.40 1pd5B1 PHE 73 HB3 -0.10 -0.04 0.19 -0.04 3.06 3.07 1pd5B1 PHE 73 HD2 -0.03 0.13 -0.00 -0.04 7.28 7.33 1pd5B1 PHE 73 HE2 -0.09 -0.03 -0.11 -0.04 7.38 7.11 1pd5B1 PHE 73 HZ -0.10 0.04 -0.15 -0.04 7.32 7.07 1pd5B1 ARG 74 H 0.01 0.44 -0.24 -0.55 8.46 8.12 1pd5B1 ARG 74 HA 0.21 0.24 0.83 -0.75 4.34 4.86 1pd5B1 ARG 74 HB2 0.05 -0.00 0.04 -0.04 1.90 1.95 1pd5B1 ARG 74 HB3 0.22 -0.08 0.05 -0.04 1.80 1.96 1pd5B1 ARG 74 HG2 0.06 0.04 -0.40 -0.04 1.67 1.33 1pd5B1 ARG 74 HG3 0.05 0.03 -0.17 -0.04 1.67 1.54 1pd5B1 ARG 74 HD2 0.05 -0.14 -0.41 -0.04 3.22 2.67 1pd5B1 ARG 74 HD3 -0.05 0.03 -0.19 -0.04 3.22 2.97 1pd5B1 MET 75 H -0.01 0.14 -0.07 -0.55 8.47 7.99 1pd5B1 MET 75 HA -0.19 0.41 1.14 -0.75 4.52 5.12 1pd5B1 MET 75 HB2 -0.16 0.02 0.06 -0.04 2.15 2.04 1pd5B1 MET 75 HB3 -0.10 -0.10 0.07 -0.04 2.03 1.85 1pd5B1 MET 75 HG2 -0.28 0.04 -0.02 -0.04 2.63 2.33 1pd5B1 MET 75 HG3 -0.17 0.08 0.00 -0.04 2.56 2.43 1pd5B1 MET 75 HE3 -0.48 -0.04 -0.12 -0.04 2.10 1.42 1pd5B1 ALA 76 H -0.16 0.41 0.38 -0.55 8.40 8.49 1pd5B1 ALA 76 HA 0.18 0.10 0.48 -0.75 4.34 4.35 1pd5B1 ALA 76 HB3 -0.03 0.04 -0.15 -0.04 1.41 1.23 1pd5B1 MET 77 H -0.08 0.22 0.13 -0.55 8.47 8.20 1pd5B1 MET 77 HA -0.03 0.28 0.84 -0.75 4.52 4.86 1pd5B1 MET 77 HB2 -0.06 0.03 0.14 -0.04 2.15 2.23 1pd5B1 MET 77 HB3 -0.01 -0.09 -0.14 -0.04 2.03 1.75 1pd5B1 MET 77 HG2 0.18 -0.03 -0.10 -0.04 2.63 2.63 1pd5B1 MET 77 HG3 0.03 -0.00 -0.03 -0.04 2.56 2.52 1pd5B1 MET 77 HE3 0.30 0.00 -0.07 -0.04 2.10 2.29 1pd5B1 LYS 78 H -0.18 0.63 0.11 -0.55 8.42 8.43 1pd5B1 LYS 78 HA -0.07 0.16 0.77 -0.75 4.32 4.42 1pd5B1 LYS 78 HB2 -0.53 0.05 -0.08 -0.04 1.87 1.27 1pd5B1 LYS 78 HB3 -0.34 0.04 -0.09 -0.04 1.79 1.36 1pd5B1 LYS 78 HG2 -0.14 -0.01 -0.06 -0.04 1.46 1.21 1pd5B1 LYS 78 HG3 -0.07 -0.01 0.09 -0.04 1.46 1.43 1pd5B1 LYS 78 HD2 -0.06 0.03 -0.06 -0.04 1.69 1.56 1pd5B1 LYS 78 HD3 -1.16 0.01 -0.11 -0.04 1.68 0.38 1pd5B1 LYS 78 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1pd5B1 LYS 78 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1pd5B1 ASP 79 H -0.03 0.18 0.08 -0.55 8.40 8.08 1pd5B1 ASP 79 HA 0.00 0.04 0.30 -0.75 4.63 4.21 1pd5B1 ASP 79 HB2 0.00 0.05 -0.04 -0.04 2.71 2.68 1pd5B1 ASP 79 HB3 0.01 0.03 0.16 -0.04 2.70 2.87 1pd5B1 GLY 80 H -0.01 -0.02 -0.64 -0.55 8.43 7.21 1pd5B1 GLY 80 HA2 0.01 -0.04 0.19 -0.51 4.01 3.66 1pd5B1 GLY 80 HA3 0.01 0.07 0.31 -0.51 4.01 3.89 1pd5B1 GLU 81 H -0.04 0.76 0.10 -0.55 8.60 8.88 1pd5B1 GLU 81 HA 0.00 0.08 0.89 -0.75 4.29 4.51 1pd5B1 GLU 81 HB2 -0.05 0.04 -0.11 -0.04 2.09 1.94 1pd5B1 GLU 81 HB3 -0.06 -0.01 -0.06 -0.04 1.99 1.82 1pd5B1 GLU 81 HG2 -0.01 0.06 0.03 -0.04 2.34 2.39 1pd5B1 GLU 81 HG3 -0.01 0.08 -0.47 -0.04 2.34 1.90 1pd5B1 LEU 82 H -0.07 0.11 0.22 -0.55 8.37 8.08 1pd5B1 LEU 82 HA -0.05 0.15 0.40 -0.75 4.35 4.09 1pd5B1 LEU 82 HB2 -0.21 -0.01 0.12 -0.04 1.64 1.50 1pd5B1 LEU 82 HB3 -0.34 -0.03 0.19 -0.04 1.64 1.42 1pd5B1 LEU 82 HG -0.39 0.07 -0.16 -0.04 1.64 1.12 1pd5B1 LEU 82 HD13 -0.01 0.04 -0.03 -0.04 0.93 0.90 1pd5B1 LEU 82 HD23 -0.97 -0.01 -0.06 -0.04 0.89 -0.20 1pd5B1 VAL 83 H -0.26 0.43 0.49 -0.55 8.24 8.36 1pd5B1 VAL 83 HA -0.24 0.06 1.00 -0.75 4.13 4.19 1pd5B1 VAL 83 HB -0.42 0.08 -0.08 -0.04 2.12 1.66 1pd5B1 VAL 83 HG13 -1.04 -0.01 -0.32 -0.04 0.97 -0.43 1pd5B1 VAL 83 HG23 -0.22 -0.03 -0.30 -0.04 0.95 0.37 1pd5B1 ILE 84 H -0.21 0.82 0.31 -0.55 8.25 8.62 1pd5B1 ILE 84 HA -0.23 0.28 0.91 -0.75 4.18 4.38 1pd5B1 ILE 84 HB -0.13 -0.07 0.15 -0.04 1.89 1.79 1pd5B1 ILE 84 HG12 -0.21 0.12 -0.07 -0.04 1.49 1.29 1pd5B1 ILE 84 HG13 -0.30 -0.11 -0.25 -0.04 1.21 0.51 1pd5B1 ILE 84 HG23 -0.04 0.04 -0.14 -0.04 0.93 0.75 1pd5B1 ILE 84 HD13 -0.25 -0.03 -0.08 -0.04 0.88 0.48 1pd5B1 TRP 85 H -0.02 0.69 0.19 -0.55 7.97 8.27 1pd5B1 TRP 85 HA 0.08 0.04 0.68 -0.75 4.62 4.67 1pd5B1 TRP 85 HB2 -0.03 0.03 -0.08 -0.04 3.23 3.12 1pd5B1 TRP 85 HB3 0.00 -0.04 0.10 -0.04 3.23 3.26 1pd5B1 TRP 85 HD1 -0.02 0.04 -0.10 -0.04 7.22 7.10 1pd5B1 TRP 85 HE1 -0.03 0.08 -0.13 -0.04 10.20 10.08 1pd5B1 TRP 85 HE3 0.06 0.07 -0.17 -0.04 7.59 7.51 1pd5B1 TRP 85 HZ2 -0.09 0.09 -0.10 -0.04 7.44 7.29 1pd5B1 TRP 85 HZ3 -0.18 -0.01 -0.11 -0.04 7.13 6.80 1pd5B1 TRP 85 HH2 -0.20 -0.06 -0.08 -0.04 7.19 6.81 1pd5B1 ASP 86 H 0.31 0.58 0.33 -0.55 8.40 9.07 1pd5B1 ASP 86 HA 0.08 0.08 0.21 -0.75 4.63 4.25 1pd5B1 ASP 86 HB2 0.10 -0.08 0.08 -0.04 2.71 2.77 1pd5B1 ASP 86 HB3 0.06 -0.01 0.07 -0.04 2.70 2.79 1pd5B1 SER 87 H 0.12 0.19 -0.15 -0.55 8.46 8.08 1pd5B1 SER 87 HA -0.08 0.17 0.67 -0.75 4.49 4.50 1pd5B1 SER 87 HB2 0.00 -0.14 -0.16 -0.04 3.95 3.61 1pd5B1 SER 87 HB3 -0.37 -0.00 -0.24 -0.04 3.93 3.28 1pd5B1 VAL 88 H -0.23 0.24 0.07 -0.55 8.24 7.77 1pd5B1 VAL 88 HA -0.29 0.31 0.68 -0.75 4.13 4.07 1pd5B1 VAL 88 HB 0.07 -0.02 -0.16 -0.04 2.12 1.97 1pd5B1 VAL 88 HG13 0.07 0.02 -0.21 -0.04 0.97 0.80 1pd5B1 VAL 88 HG23 -0.07 0.01 -0.20 -0.04 0.95 0.65 1pd5B1 HIS 89 H -0.06 0.52 0.32 -0.55 8.41 8.64 1pd5B1 HIS 89 HA 0.16 0.15 0.83 -0.75 4.63 5.02 1pd5B1 HIS 89 HB2 -0.06 -0.03 -0.02 -0.04 3.26 3.12 1pd5B1 HIS 89 HB3 0.23 0.21 0.04 -0.04 3.20 3.63 1pd5B1 HIS 89 HD2 -0.27 0.08 -0.07 -0.04 6.97 6.67 1pd5B1 HIS 89 HE1 0.02 0.05 -0.08 -0.04 7.75 7.70 1pd5B1 PRO 90 HA -0.91 0.20 0.78 -0.51 4.44 4.00 1pd5B1 PRO 90 HB2 0.05 -0.01 -0.14 -0.04 2.28 2.14 1pd5B1 PRO 90 HB3 -0.37 0.02 0.04 -0.04 2.02 1.66 1pd5B1 PRO 90 HG2 0.45 -0.04 0.14 -0.04 2.03 2.54 1pd5B1 PRO 90 HG3 0.20 -0.00 0.00 -0.04 2.03 2.19 1pd5B1 PRO 90 HD2 0.42 0.26 0.29 -0.04 3.68 4.60 1pd5B1 PRO 90 HD3 0.24 0.14 0.16 -0.04 3.65 4.16 1pd5B1 CYS 91 H -0.34 0.49 0.30 -0.55 8.50 8.41 1pd5B1 CYS 91 HA 0.03 0.32 0.92 -0.75 4.58 5.10 1pd5B1 CYS 91 HB2 0.01 -0.04 -0.14 -0.04 2.97 2.76 1pd5B1 CYS 91 HB3 -0.28 0.03 0.10 -0.04 2.97 2.78 1pd5B1 TYR 92 H -0.56 0.61 0.35 -0.55 8.29 8.13 1pd5B1 TYR 92 HA 0.17 0.27 1.06 -0.75 4.56 5.30 1pd5B1 TYR 92 HB2 0.11 0.03 0.08 -0.04 3.06 3.24 1pd5B1 TYR 92 HB3 -0.00 -0.08 -0.05 -0.04 2.98 2.81 1pd5B1 TYR 92 HD2 0.23 0.07 -0.26 -0.04 7.15 7.14 1pd5B1 TYR 92 HE2 0.19 -0.02 -0.15 -0.04 6.85 6.83 1pd5B1 THR 93 H 0.44 0.17 0.35 -0.55 8.28 8.70 1pd5B1 THR 93 HA 0.24 0.43 1.39 -0.75 4.39 5.70 1pd5B1 THR 93 HB 0.26 0.06 0.17 -0.04 4.32 4.76 1pd5B1 THR 93 HG23 0.12 0.03 -0.01 -0.04 1.22 1.32 1pd5B1 VAL 94 H 0.26 0.66 0.36 -0.55 8.24 8.97 1pd5B1 VAL 94 HA 0.24 -0.01 0.72 -0.75 4.13 4.33 1pd5B1 VAL 94 HB 0.17 0.04 -0.07 -0.04 2.12 2.22 1pd5B1 VAL 94 HG13 0.10 0.00 -0.09 -0.04 0.97 0.94 1pd5B1 VAL 94 HG23 0.40 0.02 -0.18 -0.04 0.95 1.15 1pd5B1 PHE 95 H 0.23 0.11 0.20 -0.55 8.34 8.34 1pd5B1 PHE 95 HA 0.02 0.20 0.83 -0.75 4.62 4.91 1pd5B1 PHE 95 HB2 0.15 -0.02 0.07 -0.04 3.15 3.31 1pd5B1 PHE 95 HB3 0.09 -0.04 0.14 -0.04 3.06 3.21 1pd5B1 PHE 95 HD2 0.20 -0.00 -0.11 -0.04 7.28 7.32 1pd5B1 PHE 95 HE2 0.15 0.03 -0.14 -0.04 7.38 7.37 1pd5B1 PHE 95 HZ 0.07 0.03 -0.04 -0.04 7.32 7.33 1pd5B1 HIS 96 H -0.40 0.83 0.26 -0.55 8.41 8.55 1pd5B1 HIS 96 HA -0.14 0.14 0.80 -0.75 4.63 4.68 1pd5B1 HIS 96 HB2 -0.16 -0.16 0.18 -0.04 3.26 3.09 1pd5B1 HIS 96 HB3 -0.10 -0.06 0.06 -0.04 3.20 3.06 1pd5B1 HIS 96 HD2 -0.03 -0.09 -0.30 -0.04 6.97 6.51 1pd5B1 HIS 96 HE1 0.05 0.11 -0.25 -0.04 7.75 7.61 1pd5B1 GLU 97 H -0.21 0.25 -0.03 -0.55 8.60 8.06 1pd5B1 GLU 97 HA -0.21 0.08 0.40 -0.75 4.29 3.80 1pd5B1 GLU 97 HB2 -0.02 -0.09 0.13 -0.04 2.09 2.08 1pd5B1 GLU 97 HB3 0.01 0.06 -0.07 -0.04 1.99 1.95 1pd5B1 GLU 97 HG2 0.07 0.01 0.07 -0.04 2.34 2.45 1pd5B1 GLU 97 HG3 0.06 0.03 0.05 -0.04 2.34 2.44 1pd5B1 GLN 98 H -0.05 0.09 -0.09 -0.55 8.47 7.88 1pd5B1 GLN 98 HA -0.02 0.08 0.35 -0.75 4.36 4.01 1pd5B1 GLN 98 HB2 -0.03 0.01 0.04 -0.04 2.15 2.12 1pd5B1 GLN 98 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 1pd5B1 GLN 98 HG2 -0.01 -0.07 0.06 -0.04 2.40 2.35 1pd5B1 GLN 98 HG3 -0.02 0.03 0.03 -0.04 2.39 2.39 1pd5B1 GLN 98 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 1pd5B1 GLN 98 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1pd5B1 THR 99 H -0.06 0.10 -0.20 -0.55 8.28 7.57 1pd5B1 THR 99 HA -0.02 0.20 0.78 -0.75 4.39 4.59 1pd5B1 THR 99 HB -0.02 0.02 0.08 -0.04 4.32 4.36 1pd5B1 THR 99 HG23 -0.05 -0.01 -0.05 -0.04 1.22 1.07 1pd5B1 GLU 100 H -0.16 0.31 -0.18 -0.55 8.60 8.02 1pd5B1 GLU 100 HA -0.21 -0.04 0.29 -0.75 4.29 3.58 1pd5B1 GLU 100 HB2 0.03 0.22 -0.26 -0.04 2.09 2.03 1pd5B1 GLU 100 HB3 0.11 -0.10 0.27 -0.04 1.99 2.24 1pd5B1 GLU 100 HG2 0.20 -0.09 0.04 -0.04 2.34 2.45 1pd5B1 GLU 100 HG3 0.04 0.19 0.00 -0.04 2.34 2.54 1pd5B1 THR 101 H -0.02 0.03 -0.22 -0.55 8.28 7.52 1pd5B1 THR 101 HA 0.16 0.27 0.79 -0.75 4.39 4.85 1pd5B1 THR 101 HB -0.02 0.05 0.19 -0.04 4.32 4.50 1pd5B1 THR 101 HG23 0.00 0.03 -0.08 -0.04 1.22 1.13 1pd5B1 PHE 102 H -0.03 0.19 0.18 -0.55 8.34 8.13 1pd5B1 PHE 102 HA -0.08 0.22 0.99 -0.75 4.62 5.00 1pd5B1 PHE 102 HB2 0.14 0.08 0.15 -0.04 3.15 3.48 1pd5B1 PHE 102 HB3 0.27 -0.07 -0.04 -0.04 3.06 3.18 1pd5B1 PHE 102 HD2 0.10 0.08 -0.13 -0.04 7.28 7.28 1pd5B1 PHE 102 HE2 0.10 -0.01 -0.10 -0.04 7.38 7.33 1pd5B1 PHE 102 HZ 0.03 -0.03 -0.07 -0.04 7.32 7.22 1pd5B1 SER 103 H 0.08 0.72 0.41 -0.55 8.46 9.12 1pd5B1 SER 103 HA -0.02 0.18 0.90 -0.75 4.49 4.80 1pd5B1 SER 103 HB2 0.10 -0.12 -0.05 -0.04 3.95 3.84 1pd5B1 SER 103 HB3 0.05 0.07 0.05 -0.04 3.93 4.05 1pd5B1 SER 104 H -0.23 1.06 0.39 -0.55 8.46 9.13 1pd5B1 SER 104 HA 0.02 0.20 0.80 -0.75 4.49 4.77 1pd5B1 SER 104 HB2 -1.14 0.07 0.11 -0.04 3.95 2.94 1pd5B1 SER 104 HB3 -0.53 -0.04 -0.07 -0.04 3.93 3.24 1pd5B1 LEU 105 H -0.23 0.59 0.27 -0.55 8.37 8.46 1pd5B1 LEU 105 HA -0.22 0.11 0.72 -0.75 4.35 4.20 1pd5B1 LEU 105 HB2 -0.49 0.05 -0.00 -0.04 1.64 1.16 1pd5B1 LEU 105 HB3 -0.57 -0.00 -0.27 -0.04 1.64 0.76 1pd5B1 LEU 105 HG -0.09 0.04 -0.25 -0.04 1.64 1.29 1pd5B1 LEU 105 HD13 0.05 -0.01 -0.28 -0.04 0.93 0.64 1pd5B1 LEU 105 HD23 -0.36 0.00 -0.02 -0.04 0.89 0.47 1pd5B1 TRP 106 H -0.65 0.21 0.18 -0.55 7.97 7.16 1pd5B1 TRP 106 HA -0.14 0.34 1.31 -0.75 4.62 5.37 1pd5B1 TRP 106 HB2 -0.01 0.05 -0.15 -0.04 3.23 3.08 1pd5B1 TRP 106 HB3 -0.04 -0.04 -0.12 -0.04 3.23 2.99 1pd5B1 TRP 106 HD1 0.10 0.05 -0.03 -0.04 7.22 7.30 1pd5B1 TRP 106 HE1 -0.06 0.35 -0.37 -0.04 10.20 10.08 1pd5B1 TRP 106 HE3 -0.03 0.01 -0.62 -0.04 7.59 6.91 1pd5B1 TRP 106 HZ2 -0.11 0.10 -0.07 -0.04 7.44 7.32 1pd5B1 TRP 106 HZ3 -0.15 -0.07 -0.09 -0.04 7.13 6.79 1pd5B1 TRP 106 HH2 -0.10 -0.00 -0.04 -0.04 7.19 7.01 1pd5B1 SER 107 H 0.48 0.61 0.21 -0.55 8.46 9.22 1pd5B1 SER 107 HA 0.07 0.14 0.92 -0.75 4.49 4.87 1pd5B1 SER 107 HB2 0.58 -0.02 0.02 -0.04 3.95 4.49 1pd5B1 SER 107 HB3 0.16 0.06 -0.13 -0.04 3.93 3.98 1pd5B1 GLU 108 H 0.29 0.12 0.05 -0.55 8.60 8.51 1pd5B1 GLU 108 HA 0.25 -0.01 0.54 -0.75 4.29 4.30 1pd5B1 GLU 108 HB2 0.20 -0.02 0.12 -0.04 2.09 2.36 1pd5B1 GLU 108 HB3 0.25 -0.01 -0.00 -0.04 1.99 2.18 1pd5B1 GLU 108 HG2 -0.02 0.17 -0.13 -0.04 2.34 2.31 1pd5B1 GLU 108 HG3 -0.08 -0.03 0.02 -0.04 2.34 2.21 1pd5B1 TYR 109 H 0.96 0.06 0.15 -0.55 8.29 8.91 1pd5B1 TYR 109 HA 0.22 0.07 0.39 -0.75 4.56 4.49 1pd5B1 TYR 109 HB2 0.04 0.07 0.21 -0.04 3.06 3.35 1pd5B1 TYR 109 HB3 -0.06 -0.06 0.07 -0.04 2.98 2.89 1pd5B1 TYR 109 HD2 -0.18 -0.05 -0.10 -0.04 7.15 6.78 1pd5B1 TYR 109 HE2 -0.28 0.00 -0.17 -0.04 6.85 6.37 1pd5B1 HIS 110 H -0.52 0.28 0.15 -0.55 8.41 7.78 1pd5B1 HIS 110 HA -0.43 0.11 0.09 -0.75 4.63 3.63 1pd5B1 HIS 110 HB2 -0.02 -0.04 -0.03 -0.04 3.26 3.14 1pd5B1 HIS 110 HB3 -0.06 -0.17 0.10 -0.04 3.20 3.02 1pd5B1 HIS 110 HD2 0.12 0.01 -0.38 -0.04 6.97 6.67 1pd5B1 HIS 110 HE1 0.08 -0.04 -0.01 -0.04 7.75 7.73 1pd5B1 ASP 111 H -0.04 0.17 0.09 -0.55 8.40 8.06 1pd5B1 ASP 111 HA 0.09 0.14 0.38 -0.75 4.63 4.49 1pd5B1 ASP 111 HB2 0.08 -0.02 0.17 -0.04 2.71 2.90 1pd5B1 ASP 111 HB3 0.08 -0.01 0.00 -0.04 2.70 2.73 1pd5B1 ASP 112 H 0.08 0.03 -0.25 -0.55 8.40 7.72 1pd5B1 ASP 112 HA 0.13 0.19 0.66 -0.75 4.63 4.86 1pd5B1 ASP 112 HB2 0.04 0.08 0.06 -0.04 2.71 2.86 1pd5B1 ASP 112 HB3 0.02 -0.12 0.08 -0.04 2.70 2.63 1pd5B1 PHE 113 H 0.21 0.30 0.18 -0.55 8.34 8.47 1pd5B1 PHE 113 HA -0.81 0.15 0.22 -0.75 4.62 3.42 1pd5B1 PHE 113 HB2 0.07 0.15 0.10 -0.04 3.15 3.43 1pd5B1 PHE 113 HB3 0.11 -0.15 0.09 -0.04 3.06 3.07 1pd5B1 PHE 113 HD2 -0.24 0.02 -0.09 -0.04 7.28 6.93 1pd5B1 PHE 113 HE2 -0.40 0.09 -0.18 -0.04 7.38 6.85 1pd5B1 PHE 113 HZ -0.13 -0.01 -0.13 -0.04 7.32 7.01 1pd5B1 ARG 114 H 0.06 0.06 -0.11 -0.55 8.46 7.92 1pd5B1 ARG 114 HA -0.20 0.11 0.45 -0.75 4.34 3.95 1pd5B1 ARG 114 HB2 -0.02 -0.00 0.00 -0.04 1.90 1.84 1pd5B1 ARG 114 HB3 -0.02 0.08 0.02 -0.04 1.80 1.84 1pd5B1 ARG 114 HG2 0.13 -0.06 0.06 -0.04 1.67 1.76 1pd5B1 ARG 114 HG3 0.06 -0.02 0.05 -0.04 1.67 1.72 1pd5B1 ARG 114 HD2 0.04 0.03 0.01 -0.04 3.22 3.26 1pd5B1 ARG 114 HD3 0.04 0.04 0.01 -0.04 3.22 3.27 1pd5B1 GLN 115 H -0.04 0.06 -0.16 -0.55 8.47 7.78 1pd5B1 GLN 115 HA -0.05 0.04 0.43 -0.75 4.36 4.03 1pd5B1 GLN 115 HB2 -0.03 -0.04 0.11 -0.04 2.15 2.16 1pd5B1 GLN 115 HB3 -0.06 0.09 -0.05 -0.04 2.02 1.95 1pd5B1 GLN 115 HG2 -0.12 0.02 0.05 -0.04 2.40 2.31 1pd5B1 GLN 115 HG3 -0.09 -0.03 0.04 -0.04 2.39 2.26 1pd5B1 GLN 115 HE21 -0.63 0.04 -0.02 -0.04 6.97 6.32 1pd5B1 GLN 115 HE22 -0.25 -0.00 -0.01 -0.04 7.69 7.39 1pd5B1 PHE 116 H -0.02 0.48 -0.32 -0.55 8.34 7.92 1pd5B1 PHE 116 HA 0.04 0.07 0.14 -0.75 4.62 4.11 1pd5B1 PHE 116 HB2 -0.09 0.05 0.05 -0.04 3.15 3.11 1pd5B1 PHE 116 HB3 -0.47 0.07 0.11 -0.04 3.06 2.72 1pd5B1 PHE 116 HD2 0.02 0.06 -0.04 -0.04 7.28 7.28 1pd5B1 PHE 116 HE2 0.08 0.09 -0.18 -0.04 7.38 7.32 1pd5B1 PHE 116 HZ 0.15 0.00 -0.08 -0.04 7.32 7.35 1pd5B1 LEU 117 H -0.47 0.85 0.06 -0.55 8.37 8.26 1pd5B1 LEU 117 HA -0.41 -0.04 0.30 -0.75 4.35 3.44 1pd5B1 LEU 117 HB2 -0.83 0.21 0.17 -0.04 1.64 1.14 1pd5B1 LEU 117 HB3 -0.24 0.04 -0.01 -0.04 1.64 1.39 1pd5B1 LEU 117 HG -0.72 -0.01 -0.04 -0.04 1.64 0.83 1pd5B1 LEU 117 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.87 1pd5B1 LEU 117 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 1pd5B1 HIS 118 H -0.08 0.58 -0.17 -0.55 8.41 8.20 1pd5B1 HIS 118 HA -0.08 -0.00 0.44 -0.75 4.63 4.23 1pd5B1 HIS 118 HB2 -0.08 -0.02 0.09 -0.04 3.26 3.21 1pd5B1 HIS 118 HB3 -0.09 0.12 0.13 -0.04 3.20 3.32 1pd5B1 HIS 118 HD2 -0.04 -0.01 0.03 -0.04 6.97 6.91 1pd5B1 HIS 118 HE1 -0.04 0.00 -0.02 -0.04 7.75 7.65 1pd5B1 ILE 119 H -0.12 0.54 -0.07 -0.55 8.25 8.05 1pd5B1 ILE 119 HA -0.20 -0.00 0.50 -0.75 4.18 3.71 1pd5B1 ILE 119 HB -0.10 0.18 0.12 -0.04 1.89 2.04 1pd5B1 ILE 119 HG12 0.05 -0.05 0.01 -0.04 1.49 1.47 1pd5B1 ILE 119 HG13 -0.02 -0.07 -0.00 -0.04 1.21 1.09 1pd5B1 ILE 119 HG23 -0.02 -0.03 -0.05 -0.04 0.93 0.79 1pd5B1 ILE 119 HD13 0.16 0.09 -0.11 -0.04 0.88 0.97 1pd5B1 TYR 120 H -0.39 0.67 -0.01 -0.55 8.29 8.01 1pd5B1 TYR 120 HA -0.21 0.00 0.30 -0.75 4.56 3.91 1pd5B1 TYR 120 HB2 -0.75 0.02 0.04 -0.04 3.06 2.34 1pd5B1 TYR 120 HB3 -0.43 0.05 0.15 -0.04 2.98 2.70 1pd5B1 TYR 120 HD2 -0.32 0.05 -0.07 -0.04 7.15 6.77 1pd5B1 TYR 120 HE2 -0.50 0.02 -0.07 -0.04 6.85 6.25 1pd5B1 SER 121 H -0.06 0.74 -0.13 -0.55 8.46 8.47 1pd5B1 SER 121 HA -0.16 -0.06 0.30 -0.75 4.49 3.82 1pd5B1 SER 121 HB2 -0.07 0.11 0.13 -0.04 3.95 4.08 1pd5B1 SER 121 HB3 -0.04 -0.05 -0.04 -0.04 3.93 3.76 1pd5B1 GLN 122 H -0.26 0.57 -0.08 -0.55 8.47 8.16 1pd5B1 GLN 122 HA -0.17 0.01 0.55 -0.75 4.36 4.00 1pd5B1 GLN 122 HB2 -0.20 0.07 0.16 -0.04 2.15 2.13 1pd5B1 GLN 122 HB3 -0.16 -0.05 0.05 -0.04 2.02 1.82 1pd5B1 GLN 122 HG2 -0.42 -0.05 0.09 -0.04 2.40 1.98 1pd5B1 GLN 122 HG3 -0.57 0.10 0.05 -0.04 2.39 1.92 1pd5B1 GLN 122 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1pd5B1 GLN 122 HE22 -0.22 0.01 -0.03 -0.04 7.69 7.41 1pd5B1 ASP 123 H -0.16 0.66 -0.08 -0.55 8.40 8.28 1pd5B1 ASP 123 HA 0.02 -0.03 0.34 -0.75 4.63 4.21 1pd5B1 ASP 123 HB2 -0.13 0.26 0.28 -0.04 2.71 3.08 1pd5B1 ASP 123 HB3 -0.07 -0.07 -0.02 -0.04 2.70 2.50 1pd5B1 VAL 124 H -0.30 0.89 0.08 -0.55 8.24 8.37 1pd5B1 VAL 124 HA -0.05 -0.02 0.33 -0.75 4.13 3.63 1pd5B1 VAL 124 HB -0.53 0.06 0.04 -0.04 2.12 1.65 1pd5B1 VAL 124 HG13 -0.05 -0.01 -0.04 -0.04 0.97 0.83 1pd5B1 VAL 124 HG23 -0.31 -0.01 -0.06 -0.04 0.95 0.54 1pd5B1 ALA 125 H -0.13 0.49 -0.45 -0.55 8.40 7.77 1pd5B1 ALA 125 HA -0.06 0.04 0.69 -0.75 4.34 4.26 1pd5B1 ALA 125 HB3 -0.08 -0.01 0.15 -0.04 1.41 1.43 1pd5B1 CYS 126 H -0.17 0.66 0.13 -0.55 8.50 8.57 1pd5B1 CYS 126 HA -0.24 0.09 0.52 -0.75 4.58 4.19 1pd5B1 CYS 126 HB2 -0.63 0.04 0.02 -0.04 2.97 2.36 1pd5B1 CYS 126 HB3 -0.77 -0.05 0.07 -0.04 2.97 2.18 1pd5B1 TYR 127 H -0.05 0.29 -0.24 -0.55 8.29 7.74 1pd5B1 TYR 127 HA -0.04 0.15 0.95 -0.75 4.56 4.87 1pd5B1 TYR 127 HB2 -0.10 0.15 -0.02 -0.04 3.06 3.04 1pd5B1 TYR 127 HB3 -0.06 -0.06 0.01 -0.04 2.98 2.83 1pd5B1 TYR 127 HD2 -0.12 -0.02 0.00 -0.04 7.15 6.97 1pd5B1 TYR 127 HE2 -0.12 -0.01 -0.02 -0.04 6.85 6.65 1pd5B1 GLY 128 H 0.02 0.31 -0.08 -0.55 8.43 8.14 1pd5B1 GLY 128 HA2 0.14 -0.02 0.20 -0.51 4.01 3.82 1pd5B1 GLY 128 HA3 0.07 0.18 0.40 -0.51 4.01 4.15 1pd5B1 GLU 129 H 0.04 -0.02 -0.84 -0.55 8.60 7.23 1pd5B1 GLU 129 HA -0.03 0.11 0.33 -0.75 4.29 3.94 1pd5B1 GLU 129 HB2 -0.02 0.03 -0.09 -0.04 2.09 1.97 1pd5B1 GLU 129 HB3 -0.05 -0.00 -0.16 -0.04 1.99 1.74 1pd5B1 GLU 129 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.23 1pd5B1 GLU 129 HG3 -0.05 -0.04 0.01 -0.04 2.34 2.22 1pd5B1 ASN 130 H 0.04 0.28 -0.12 -0.55 8.53 8.18 1pd5B1 ASN 130 HA -0.04 -0.03 0.65 -0.75 4.76 4.58 1pd5B1 ASN 130 HB2 0.10 0.02 0.19 -0.04 2.88 3.14 1pd5B1 ASN 130 HB3 0.11 0.17 0.21 -0.04 2.79 3.24 1pd5B1 ASN 130 HD21 0.09 -0.02 0.08 -0.04 7.03 7.13 1pd5B1 ASN 130 HD22 0.17 0.09 0.10 -0.04 7.74 8.05 1pd5B1 LEU 131 H -0.11 0.09 0.18 -0.55 8.37 7.99 1pd5B1 LEU 131 HA -0.20 0.29 0.69 -0.75 4.35 4.37 1pd5B1 LEU 131 HB2 -0.07 -0.05 0.06 -0.04 1.64 1.53 1pd5B1 LEU 131 HB3 -0.09 -0.01 0.11 -0.04 1.64 1.60 1pd5B1 LEU 131 HG -0.23 0.17 0.06 -0.04 1.64 1.59 1pd5B1 LEU 131 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.80 1pd5B1 LEU 131 HD23 -0.46 -0.01 -0.08 -0.04 0.89 0.30 1pd5B1 ALA 132 H 0.03 -0.01 -0.31 -0.55 8.40 7.56 1pd5B1 ALA 132 HA 0.06 0.01 0.36 -0.75 4.34 4.01 1pd5B1 ALA 132 HB3 0.08 -0.01 -0.08 -0.04 1.41 1.36 1pd5B1 TYR 133 H 0.20 0.05 0.12 -0.55 8.29 8.10 1pd5B1 TYR 133 HA -0.19 0.23 0.70 -0.75 4.56 4.55 1pd5B1 TYR 133 HB2 -0.06 0.04 0.15 -0.04 3.06 3.15 1pd5B1 TYR 133 HB3 0.09 -0.09 0.14 -0.04 2.98 3.09 1pd5B1 TYR 133 HD2 -0.15 0.00 0.07 -0.04 7.15 7.03 1pd5B1 TYR 133 HE2 0.05 -0.02 -0.07 -0.04 6.85 6.78 1pd5B1 PHE 134 H 0.20 0.05 -0.18 -0.55 8.34 7.85 1pd5B1 PHE 134 HA -0.02 0.50 0.81 -0.75 4.62 5.16 1pd5B1 PHE 134 HB2 0.03 -0.09 0.09 -0.04 3.15 3.14 1pd5B1 PHE 134 HB3 0.11 -0.05 0.00 -0.04 3.06 3.08 1pd5B1 PHE 134 HD2 -0.18 0.06 -0.09 -0.04 7.28 7.03 1pd5B1 PHE 134 HE2 -0.29 -0.02 -0.11 -0.04 7.38 6.91 1pd5B1 PHE 134 HZ -0.00 -0.01 -0.10 -0.04 7.32 7.17 1pd5B1 PRO 135 HA 0.04 -0.01 0.46 -0.51 4.44 4.42 1pd5B1 PRO 135 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 1pd5B1 PRO 135 HB3 0.07 -0.05 0.05 -0.04 2.02 2.05 1pd5B1 PRO 135 HG2 -0.10 -0.04 -0.08 -0.04 2.03 1.77 1pd5B1 PRO 135 HG3 0.06 0.22 -0.08 -0.04 2.03 2.19 1pd5B1 PRO 135 HD2 -0.08 0.32 -0.12 -0.04 3.68 3.76 1pd5B1 PRO 135 HD3 0.03 0.37 -0.64 -0.04 3.65 3.37 1pd5B1 LYS 136 H -0.18 0.17 -0.27 -0.55 8.42 7.59 1pd5B1 LYS 136 HA -0.22 0.33 1.01 -0.75 4.32 4.68 1pd5B1 LYS 136 HB2 -0.40 -0.03 0.22 -0.04 1.87 1.61 1pd5B1 LYS 136 HB3 -0.88 0.02 0.09 -0.04 1.79 0.98 1pd5B1 LYS 136 HG2 -1.02 -0.03 -0.01 -0.04 1.46 0.36 1pd5B1 LYS 136 HG3 -0.93 -0.01 0.10 -0.04 1.46 0.58 1pd5B1 LYS 136 HD2 -2.40 -0.02 0.06 -0.04 1.69 -0.70 1pd5B1 LYS 136 HD3 -0.84 -0.02 0.05 -0.04 1.68 0.83 1pd5B1 LYS 136 HE2 -0.48 -0.05 0.03 -0.04 2.99 2.45 1pd5B1 LYS 136 HE3 -0.79 0.06 0.10 -0.04 2.99 2.32 1pd5B1 GLY 137 H 0.12 0.48 -0.26 -0.55 8.43 8.23 1pd5B1 GLY 137 HA2 0.10 -0.00 0.33 -0.51 4.01 3.93 1pd5B1 GLY 137 HA3 0.02 0.08 0.43 -0.51 4.01 4.02 1pd5B1 PHE 138 H -0.69 0.16 0.17 -0.55 8.34 7.42 1pd5B1 PHE 138 HA -0.02 0.18 0.74 -0.75 4.62 4.76 1pd5B1 PHE 138 HB2 -0.35 0.06 -0.00 -0.04 3.15 2.83 1pd5B1 PHE 138 HB3 -0.95 0.01 -0.13 -0.04 3.06 1.96 1pd5B1 PHE 138 HD2 -0.39 0.04 -0.22 -0.04 7.28 6.68 1pd5B1 PHE 138 HE2 -0.13 -0.01 -0.04 -0.04 7.38 7.16 1pd5B1 PHE 138 HZ -0.09 -0.01 -0.01 -0.04 7.32 7.16 1pd5B1 ILE 139 H -0.59 0.14 0.04 -0.55 8.25 7.28 1pd5B1 ILE 139 HA -0.38 0.24 0.91 -0.75 4.18 4.20 1pd5B1 ILE 139 HB -0.57 -0.10 0.11 -0.04 1.89 1.29 1pd5B1 ILE 139 HG12 -1.65 0.03 -0.06 -0.04 1.49 -0.23 1pd5B1 ILE 139 HG13 -0.67 -0.09 -0.29 -0.04 1.21 0.11 1pd5B1 ILE 139 HG23 -0.68 0.03 -0.20 -0.04 0.93 0.03 1pd5B1 ILE 139 HD13 -1.02 0.02 -0.12 -0.04 0.88 -0.28 1pd5B1 GLU 140 H -0.41 0.16 0.14 -0.55 8.60 7.93 1pd5B1 GLU 140 HA -0.05 0.13 -0.07 -0.75 4.29 3.55 1pd5B1 GLU 140 HB2 -0.25 -0.03 0.13 -0.04 2.09 1.90 1pd5B1 GLU 140 HB3 -0.14 0.04 0.04 -0.04 1.99 1.89 1pd5B1 GLU 140 HG2 0.08 0.04 -0.02 -0.04 2.34 2.40 1pd5B1 GLU 140 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 1pd5B1 ASN 141 H -0.55 -0.02 -0.44 -0.55 8.53 6.97 1pd5B1 ASN 141 HA -0.44 0.31 1.03 -0.75 4.76 4.92 1pd5B1 ASN 141 HB2 -0.85 0.10 0.18 -0.04 2.88 2.27 1pd5B1 ASN 141 HB3 -2.97 0.01 -0.10 -0.04 2.79 -0.32 1pd5B1 ASN 141 HD21 -0.11 -0.12 -0.03 -0.04 7.03 6.73 1pd5B1 ASN 141 HD22 -0.40 0.60 0.18 -0.04 7.74 8.08 1pd5B1 MET 142 H -0.19 0.26 -0.04 -0.55 8.47 7.95 1pd5B1 MET 142 HA -0.16 0.18 1.17 -0.75 4.52 4.95 1pd5B1 MET 142 HB2 -0.49 -0.02 -0.08 -0.04 2.15 1.52 1pd5B1 MET 142 HB3 -0.32 0.17 0.05 -0.04 2.03 1.89 1pd5B1 MET 142 HG2 -0.41 -0.02 -0.26 -0.04 2.63 1.91 1pd5B1 MET 142 HG3 -0.32 0.01 -0.27 -0.04 2.56 1.94 1pd5B1 MET 142 HE3 -0.03 0.02 -0.09 -0.04 2.10 1.96 1pd5B1 PHE 143 H -0.22 0.34 0.23 -0.55 8.34 8.14 1pd5B1 PHE 143 HA -0.15 0.17 0.66 -0.75 4.62 4.55 1pd5B1 PHE 143 HB2 0.03 0.13 0.18 -0.04 3.15 3.45 1pd5B1 PHE 143 HB3 -0.04 0.05 0.04 -0.04 3.06 3.07 1pd5B1 PHE 143 HD2 0.06 0.06 -0.24 -0.04 7.28 7.12 1pd5B1 PHE 143 HE2 -0.11 0.00 -0.20 -0.04 7.38 7.04 1pd5B1 PHE 143 HZ -0.18 -0.01 -0.14 -0.04 7.32 6.95 1pd5B1 PHE 144 H 0.42 0.67 0.31 -0.55 8.34 9.18 1pd5B1 PHE 144 HA 0.02 0.31 1.11 -0.75 4.62 5.30 1pd5B1 PHE 144 HB2 0.20 -0.07 0.17 -0.04 3.15 3.41 1pd5B1 PHE 144 HB3 0.17 0.00 0.02 -0.04 3.06 3.21 1pd5B1 PHE 144 HD2 0.19 0.11 -0.11 -0.04 7.28 7.44 1pd5B1 PHE 144 HE2 0.28 -0.00 -0.11 -0.04 7.38 7.51 1pd5B1 PHE 144 HZ 0.14 -0.01 -0.10 -0.04 7.32 7.31 1pd5B1 VAL 145 H 0.24 0.68 0.36 -0.55 8.24 8.98 1pd5B1 VAL 145 HA 0.33 0.20 0.91 -0.75 4.13 4.82 1pd5B1 VAL 145 HB 0.20 -0.06 0.09 -0.04 2.12 2.30 1pd5B1 VAL 145 HG13 0.26 -0.02 -0.18 -0.04 0.97 0.99 1pd5B1 VAL 145 HG23 0.12 0.00 -0.22 -0.04 0.95 0.80 1pd5B1 SER 146 H 0.20 0.69 0.30 -0.55 8.46 9.10 1pd5B1 SER 146 HA 0.15 0.11 1.07 -0.75 4.49 5.07 1pd5B1 SER 146 HB2 -0.06 -0.05 0.15 -0.04 3.95 3.96 1pd5B1 SER 146 HB3 -0.05 0.09 -0.14 -0.04 3.93 3.79 1pd5B1 ALA 147 H 0.09 0.17 0.18 -0.55 8.40 8.30 1pd5B1 ALA 147 HA -0.07 0.11 0.66 -0.75 4.34 4.28 1pd5B1 ALA 147 HB3 -0.31 0.01 0.12 -0.04 1.41 1.19 1pd5B1 ASN 148 H -0.13 0.82 0.20 -0.55 8.53 8.88 1pd5B1 ASN 148 HA -0.04 0.15 0.66 -0.75 4.76 4.77 1pd5B1 ASN 148 HB2 -0.04 -0.01 -0.14 -0.04 2.88 2.65 1pd5B1 ASN 148 HB3 0.12 0.12 0.01 -0.04 2.79 2.99 1pd5B1 ASN 148 HD21 0.37 -0.01 -0.02 -0.04 7.03 7.33 1pd5B1 ASN 148 HD22 0.12 -0.01 -0.07 -0.04 7.74 7.74 1pd5B1 PRO 149 HA -0.43 0.16 0.24 -0.51 4.44 3.90 1pd5B1 PRO 149 HB2 -0.61 0.04 0.08 -0.04 2.28 1.75 1pd5B1 PRO 149 HB3 -0.53 0.02 0.04 -0.04 2.02 1.50 1pd5B1 PRO 149 HG2 -1.72 0.05 -0.04 -0.04 2.03 0.27 1pd5B1 PRO 149 HG3 -0.75 0.03 0.00 -0.04 2.03 1.26 1pd5B1 PRO 149 HD2 -1.75 0.17 -0.13 -0.04 3.68 1.93 1pd5B1 PRO 149 HD3 -0.67 0.00 -0.15 -0.04 3.65 2.79 1pd5B1 TRP 150 H -0.32 0.11 -0.34 -0.55 7.97 6.88 1pd5B1 TRP 150 HA -0.08 0.09 0.33 -0.75 4.62 4.21 1pd5B1 TRP 150 HB2 -0.04 0.00 -0.03 -0.04 3.23 3.12 1pd5B1 TRP 150 HB3 -0.05 0.01 0.03 -0.04 3.23 3.17 1pd5B1 TRP 150 HD1 -0.08 0.02 -0.03 -0.04 7.22 7.08 1pd5B1 TRP 150 HE1 -0.23 0.01 -0.05 -0.04 10.20 9.89 1pd5B1 TRP 150 HE3 -0.08 0.01 -0.07 -0.04 7.59 7.40 1pd5B1 TRP 150 HZ2 -1.18 -0.01 -0.05 -0.04 7.44 6.16 1pd5B1 TRP 150 HZ3 -0.18 0.09 0.05 -0.04 7.13 7.04 1pd5B1 TRP 150 HH2 -0.47 0.02 -0.04 -0.04 7.19 6.67 1pd5B1 VAL 151 H 0.10 0.26 -0.07 -0.55 8.24 7.98 1pd5B1 VAL 151 HA 0.06 0.44 1.50 -0.75 4.13 5.37 1pd5B1 VAL 151 HB 0.26 -0.05 -0.07 -0.04 2.12 2.23 1pd5B1 VAL 151 HG13 0.11 -0.02 -0.31 -0.04 0.97 0.71 1pd5B1 VAL 151 HG23 0.18 -0.02 -0.30 -0.04 0.95 0.76 1pd5B1 SER 152 H -0.02 0.21 0.09 -0.55 8.46 8.19 1pd5B1 SER 152 HA -0.16 0.09 0.65 -0.75 4.49 4.31 1pd5B1 SER 152 HB2 -0.16 -0.06 0.20 -0.04 3.95 3.89 1pd5B1 SER 152 HB3 -0.39 0.01 0.14 -0.04 3.93 3.64 1pd5B1 PHE 153 H -0.31 0.26 0.08 -0.55 8.34 7.83 1pd5B1 PHE 153 HA 0.03 0.05 0.33 -0.75 4.62 4.28 1pd5B1 PHE 153 HB2 0.11 0.04 0.01 -0.04 3.15 3.27 1pd5B1 PHE 153 HB3 0.12 0.01 -0.02 -0.04 3.06 3.14 1pd5B1 PHE 153 HD2 0.12 0.01 -0.38 -0.04 7.28 6.99 1pd5B1 PHE 153 HE2 0.02 0.03 -0.35 -0.04 7.38 7.04 1pd5B1 PHE 153 HZ -0.02 0.13 -0.38 -0.04 7.32 7.02 1pd5B1 THR 154 H 0.20 0.08 0.19 -0.55 8.28 8.20 1pd5B1 THR 154 HA 0.13 0.12 0.58 -0.75 4.39 4.46 1pd5B1 THR 154 HB 0.07 -0.02 0.15 -0.04 4.32 4.48 1pd5B1 THR 154 HG23 0.06 -0.01 -0.05 -0.04 1.22 1.18 1pd5B1 SER 155 H 0.26 0.08 0.08 -0.55 8.46 8.33 1pd5B1 SER 155 HA 0.22 0.11 0.33 -0.75 4.49 4.40 1pd5B1 SER 155 HB2 0.08 0.11 -0.02 -0.04 3.95 4.07 1pd5B1 SER 155 HB3 0.05 -0.04 -0.05 -0.04 3.93 3.84 1pd5B1 PHE 156 H 0.09 0.26 -0.06 -0.55 8.34 8.08 1pd5B1 PHE 156 HA -0.32 0.20 0.37 -0.75 4.62 4.12 1pd5B1 PHE 156 HB2 -2.14 0.05 -0.19 -0.04 3.15 0.83 1pd5B1 PHE 156 HB3 -0.69 -0.02 -0.08 -0.04 3.06 2.22 1pd5B1 PHE 156 HD2 -0.34 -0.01 -0.40 -0.04 7.28 6.49 1pd5B1 PHE 156 HE2 -0.07 -0.01 -0.18 -0.04 7.38 7.08 1pd5B1 PHE 156 HZ -0.06 0.02 -0.14 -0.04 7.32 7.09 1pd5B1 ASP 157 H -0.90 0.24 -0.01 -0.55 8.40 7.18 1pd5B1 ASP 157 HA 0.05 0.06 0.28 -0.75 4.63 4.27 1pd5B1 ASP 157 HB2 0.00 -0.02 -0.02 -0.04 2.71 2.64 1pd5B1 ASP 157 HB3 0.00 0.25 -0.57 -0.04 2.70 2.33 1pd5B1 LEU 158 H 0.03 0.20 0.03 -0.55 8.37 8.09 1pd5B1 LEU 158 HA -0.05 0.11 0.21 -0.75 4.35 3.87 1pd5B1 LEU 158 HB2 0.16 -0.01 -0.02 -0.04 1.64 1.72 1pd5B1 LEU 158 HB3 0.08 0.01 0.06 -0.04 1.64 1.74 1pd5B1 LEU 158 HG 0.11 0.03 -0.10 -0.04 1.64 1.64 1pd5B1 LEU 158 HD13 -0.01 0.00 -0.22 -0.04 0.93 0.67 1pd5B1 LEU 158 HD23 0.04 0.01 -0.12 -0.04 0.89 0.78 1pd5B1 ASN 159 H -0.05 0.23 0.03 -0.55 8.53 8.19 1pd5B1 ASN 159 HA -0.01 0.16 0.61 -0.75 4.76 4.77 1pd5B1 ASN 159 HB2 -0.02 0.02 0.04 -0.04 2.88 2.88 1pd5B1 ASN 159 HB3 -0.04 -0.02 0.08 -0.04 2.79 2.77 1pd5B1 ASN 159 HD21 -0.01 -0.02 -0.13 -0.04 7.03 6.82 1pd5B1 ASN 159 HD22 -0.01 0.08 -0.12 -0.04 7.74 7.66 1pd5B1 VAL 160 H -0.01 0.18 -0.24 -0.55 8.24 7.61 1pd5B1 VAL 160 HA -0.09 0.02 0.59 -0.75 4.13 3.89 1pd5B1 VAL 160 HB -0.04 0.01 0.03 -0.04 2.12 2.08 1pd5B1 VAL 160 HG13 -0.14 -0.00 -0.23 -0.04 0.97 0.55 1pd5B1 VAL 160 HG23 -0.28 0.01 -0.04 -0.04 0.95 0.60 1pd5B1 ALA 161 H -0.07 0.14 0.10 -0.55 8.40 8.03 1pd5B1 ALA 161 HA -0.02 0.14 0.62 -0.75 4.34 4.33 1pd5B1 ALA 161 HB3 -0.03 0.00 -0.02 -0.04 1.41 1.33 1pd5B1 ASN 162 H -0.08 0.13 -0.14 -0.55 8.53 7.89 1pd5B1 ASN 162 HA -0.00 0.14 0.75 -0.75 4.76 4.90 1pd5B1 ASN 162 HB2 -0.07 0.01 0.13 -0.04 2.88 2.90 1pd5B1 ASN 162 HB3 -0.02 0.01 0.05 -0.04 2.79 2.79 1pd5B1 ASN 162 HD21 -0.03 0.02 -0.06 -0.04 7.03 6.93 1pd5B1 ASN 162 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.64 1pd5B1 MET 163 H 0.06 0.19 -0.04 -0.55 8.47 8.13 1pd5B1 MET 163 HA 0.16 0.30 0.87 -0.75 4.52 5.09 1pd5B1 MET 163 HB2 0.24 0.02 0.02 -0.04 2.15 2.39 1pd5B1 MET 163 HB3 0.08 0.05 -0.25 -0.04 2.03 1.87 1pd5B1 MET 163 HG2 0.11 0.00 -0.08 -0.04 2.63 2.62 1pd5B1 MET 163 HG3 0.27 -0.03 -0.22 -0.04 2.56 2.53 1pd5B1 MET 163 HE3 0.03 0.02 -0.08 -0.04 2.10 2.03 1pd5B1 ASP 164 H 0.07 0.11 -0.20 -0.55 8.40 7.84 1pd5B1 ASP 164 HA 0.10 0.06 0.07 -0.75 4.63 4.10 1pd5B1 ASP 164 HB2 0.01 0.00 0.07 -0.04 2.71 2.75 1pd5B1 ASP 164 HB3 -0.00 0.04 -0.06 -0.04 2.70 2.64 1pd5B1 ASN 165 H -0.21 0.13 0.14 -0.55 8.53 8.05 1pd5B1 ASN 165 HA -1.91 0.00 0.29 -0.75 4.76 2.38 1pd5B1 ASN 165 HB2 -0.23 0.22 -0.19 -0.04 2.88 2.64 1pd5B1 ASN 165 HB3 -0.52 -0.12 0.19 -0.04 2.79 2.30 1pd5B1 ASN 165 HD21 -0.03 0.02 -0.09 -0.04 7.03 6.89 1pd5B1 ASN 165 HD22 -0.08 0.07 -0.17 -0.04 7.74 7.52 1pd5B1 PHE 166 H 0.03 0.61 -0.58 -0.55 8.34 7.84 1pd5B1 PHE 166 HA -0.07 0.14 0.84 -0.75 4.62 4.77 1pd5B1 PHE 166 HB2 0.01 0.05 -0.13 -0.04 3.15 3.04 1pd5B1 PHE 166 HB3 0.15 0.04 0.09 -0.04 3.06 3.30 1pd5B1 PHE 166 HD2 0.09 -0.01 0.01 -0.04 7.28 7.34 1pd5B1 PHE 166 HE2 0.10 -0.02 -0.05 -0.04 7.38 7.37 1pd5B1 PHE 166 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 1pd5B1 PHE 167 H -0.18 0.34 0.01 -0.55 8.34 7.96 1pd5B1 PHE 167 HA -0.11 0.04 0.41 -0.75 4.62 4.20 1pd5B1 PHE 167 HB2 -0.04 0.20 -0.14 -0.04 3.15 3.13 1pd5B1 PHE 167 HB3 -0.03 0.00 -0.02 -0.04 3.06 2.98 1pd5B1 PHE 167 HD2 -0.18 0.04 -0.37 -0.04 7.28 6.73 1pd5B1 PHE 167 HE2 -0.33 -0.01 -0.14 -0.04 7.38 6.86 1pd5B1 PHE 167 HZ 0.06 0.01 -0.07 -0.04 7.32 7.28 1pd5B1 ALA 168 H -0.66 0.01 -0.27 -0.55 8.40 6.94 1pd5B1 ALA 168 HA 0.07 0.27 0.55 -0.75 4.34 4.48 1pd5B1 ALA 168 HB3 0.06 0.02 0.17 -0.04 1.41 1.62 1pd5B1 PRO 169 HA -0.00 0.19 0.64 -0.51 4.44 4.75 1pd5B1 PRO 169 HB2 0.01 -0.07 0.02 -0.04 2.28 2.21 1pd5B1 PRO 169 HB3 -0.22 -0.02 0.03 -0.04 2.02 1.77 1pd5B1 PRO 169 HG2 0.03 0.02 0.16 -0.04 2.03 2.20 1pd5B1 PRO 169 HG3 0.24 -0.02 0.12 -0.04 2.03 2.34 1pd5B1 PRO 169 HD2 0.14 0.13 0.37 -0.04 3.68 4.27 1pd5B1 PRO 169 HD3 0.12 0.42 0.43 -0.04 3.65 4.58 1pd5B1 VAL 170 H 0.01 0.48 0.34 -0.55 8.24 8.53 1pd5B1 VAL 170 HA 0.37 0.12 0.87 -0.75 4.13 4.75 1pd5B1 VAL 170 HB 0.16 -0.12 0.19 -0.04 2.12 2.31 1pd5B1 VAL 170 HG13 0.18 -0.01 -0.13 -0.04 0.97 0.97 1pd5B1 VAL 170 HG23 0.35 0.05 -0.10 -0.04 0.95 1.20 1pd5B1 PHE 171 H 0.42 0.68 0.31 -0.55 8.34 9.20 1pd5B1 PHE 171 HA 0.12 0.39 1.14 -0.75 4.62 5.51 1pd5B1 PHE 171 HB2 0.21 0.02 0.22 -0.04 3.15 3.56 1pd5B1 PHE 171 HB3 0.16 -0.04 -0.04 -0.04 3.06 3.11 1pd5B1 PHE 171 HD2 0.19 0.07 -0.06 -0.04 7.28 7.44 1pd5B1 PHE 171 HE2 -0.21 -0.00 -0.11 -0.04 7.38 7.03 1pd5B1 PHE 171 HZ -0.35 -0.00 -0.08 -0.04 7.32 6.85 1pd5B1 THR 172 H 0.23 0.44 0.33 -0.55 8.28 8.73 1pd5B1 THR 172 HA 0.01 0.15 0.97 -0.75 4.39 4.77 1pd5B1 THR 172 HB -0.34 -0.07 0.00 -0.04 4.32 3.87 1pd5B1 THR 172 HG23 -1.10 -0.00 -0.22 -0.04 1.22 -0.15 1pd5B1 MET 173 H 0.06 0.92 0.32 -0.55 8.47 9.22 1pd5B1 MET 173 HA 0.09 0.23 1.18 -0.75 4.52 5.27 1pd5B1 MET 173 HB2 -0.00 -0.12 0.19 -0.04 2.15 2.18 1pd5B1 MET 173 HB3 -0.08 0.07 0.07 -0.04 2.03 2.05 1pd5B1 MET 173 HG2 0.12 -0.01 -0.11 -0.04 2.63 2.59 1pd5B1 MET 173 HG3 0.18 0.10 -0.06 -0.04 2.56 2.74 1pd5B1 MET 173 HE3 -0.08 0.01 -0.06 -0.04 2.10 1.93 1pd5B1 GLY 174 H -0.18 0.46 0.10 -0.55 8.43 8.26 1pd5B1 GLY 174 HA2 -0.01 0.37 0.91 -0.51 4.01 4.77 1pd5B1 GLY 174 HA3 -0.57 -0.04 0.49 -0.51 4.01 3.38 1pd5B1 LYS 175 H -0.20 0.27 0.02 -0.55 8.42 7.96 1pd5B1 LYS 175 HA -0.34 0.03 0.39 -0.75 4.32 3.64 1pd5B1 LYS 175 HB2 -0.13 -0.15 -0.44 -0.04 1.87 1.11 1pd5B1 LYS 175 HB3 -0.11 0.00 -0.14 -0.04 1.79 1.50 1pd5B1 LYS 175 HG2 -0.32 -0.05 -0.01 -0.04 1.46 1.03 1pd5B1 LYS 175 HG3 -0.26 0.77 -0.07 -0.04 1.46 1.86 1pd5B1 LYS 175 HD2 -0.09 0.07 -0.08 -0.04 1.69 1.54 1pd5B1 LYS 175 HD3 -0.08 -0.14 -0.13 -0.04 1.68 1.29 1pd5B1 LYS 175 HE2 -0.10 0.06 -0.02 -0.04 2.99 2.89 1pd5B1 LYS 175 HE3 -0.21 -0.01 -0.00 -0.04 2.99 2.72 1pd5B1 TYR 176 H -0.52 0.06 0.16 -0.55 8.29 7.44 1pd5B1 TYR 176 HA -0.07 0.36 0.68 -0.75 4.56 4.77 1pd5B1 TYR 176 HB2 -0.17 -0.05 -0.09 -0.04 3.06 2.71 1pd5B1 TYR 176 HB3 -0.19 -0.04 -0.02 -0.04 2.98 2.69 1pd5B1 TYR 176 HD2 -0.33 0.01 -0.20 -0.04 7.15 6.59 1pd5B1 TYR 176 HE2 -0.48 -0.02 -0.05 -0.04 6.85 6.26 1pd5B1 TYR 177 H -0.20 0.36 0.32 -0.55 8.29 8.22 1pd5B1 TYR 177 HA 0.06 0.09 0.78 -0.75 4.56 4.74 1pd5B1 TYR 177 HB2 -0.00 -0.05 0.09 -0.04 3.06 3.05 1pd5B1 TYR 177 HB3 -0.03 0.17 -0.42 -0.04 2.98 2.66 1pd5B1 TYR 177 HD2 -0.03 0.28 -0.14 -0.04 7.15 7.22 1pd5B1 TYR 177 HE2 -0.03 -0.03 -0.17 -0.04 6.85 6.57 1pd5B1 THR 178 H 0.16 0.12 0.16 -0.55 8.28 8.18 1pd5B1 THR 178 HA -0.04 0.21 0.81 -0.75 4.39 4.62 1pd5B1 THR 178 HB 0.07 -0.04 0.06 -0.04 4.32 4.37 1pd5B1 THR 178 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 1pd5B1 GLN 179 H -0.02 0.67 0.08 -0.55 8.47 8.65 1pd5B1 GLN 179 HA 0.09 0.08 0.49 -0.75 4.36 4.27 1pd5B1 GLN 179 HB2 0.18 0.12 -0.04 -0.04 2.15 2.37 1pd5B1 GLN 179 HB3 0.00 -0.07 0.03 -0.04 2.02 1.95 1pd5B1 GLN 179 HG2 0.04 -0.07 -0.17 -0.04 2.40 2.16 1pd5B1 GLN 179 HG3 0.07 -0.00 -0.02 -0.04 2.39 2.40 1pd5B1 GLN 179 HE21 0.06 0.02 -0.03 -0.04 6.97 6.97 1pd5B1 GLN 179 HE22 0.04 -0.04 -0.04 -0.04 7.69 7.61 1pd5B1 GLY 180 H 0.04 0.16 0.06 -0.55 8.43 8.14 1pd5B1 GLY 180 HA2 0.02 0.07 0.33 -0.51 4.01 3.92 1pd5B1 GLY 180 HA3 0.02 -0.02 0.56 -0.51 4.01 4.06 1pd5B1 ASP 181 H 0.01 0.09 0.26 -0.55 8.40 8.21 1pd5B1 ASP 181 HA 0.00 0.07 0.49 -0.75 4.63 4.43 1pd5B1 ASP 181 HB2 0.00 -0.01 0.10 -0.04 2.71 2.76 1pd5B1 ASP 181 HB3 -0.00 -0.02 -0.11 -0.04 2.70 2.53 1pd5B1 LYS 182 H -0.01 0.81 -0.03 -0.55 8.42 8.64 1pd5B1 LYS 182 HA -0.02 0.05 0.36 -0.75 4.32 3.95 1pd5B1 LYS 182 HB2 -0.05 0.02 -0.00 -0.04 1.87 1.80 1pd5B1 LYS 182 HB3 -0.04 -0.08 0.08 -0.04 1.79 1.71 1pd5B1 LYS 182 HG2 -0.00 -0.07 0.07 -0.04 1.46 1.42 1pd5B1 LYS 182 HG3 -0.01 0.02 0.02 -0.04 1.46 1.45 1pd5B1 LYS 182 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1pd5B1 LYS 182 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.62 1pd5B1 LYS 182 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1pd5B1 LYS 182 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1pd5B1 VAL 183 H -0.06 0.05 0.20 -0.55 8.24 7.87 1pd5B1 VAL 183 HA -0.16 0.32 0.55 -0.75 4.13 4.08 1pd5B1 VAL 183 HB -0.14 -0.13 -0.03 -0.04 2.12 1.79 1pd5B1 VAL 183 HG13 -0.24 0.02 -0.25 -0.04 0.97 0.46 1pd5B1 VAL 183 HG23 -0.09 0.02 -0.08 -0.04 0.95 0.76 1pd5B1 LEU 184 H -0.54 0.72 0.23 -0.55 8.37 8.22 1pd5B1 LEU 184 HA -0.15 0.18 1.12 -0.75 4.35 4.75 1pd5B1 LEU 184 HB2 -0.63 0.03 -0.06 -0.04 1.64 0.93 1pd5B1 LEU 184 HB3 -0.14 0.09 -0.25 -0.04 1.64 1.30 1pd5B1 LEU 184 HG -0.21 -0.14 -0.36 -0.04 1.64 0.89 1pd5B1 LEU 184 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 1pd5B1 LEU 184 HD23 -0.04 0.00 -0.16 -0.04 0.89 0.65 1pd5B1 MET 185 H -0.06 0.87 0.24 -0.55 8.47 8.98 1pd5B1 MET 185 HA -0.02 0.26 0.74 -0.75 4.52 4.75 1pd5B1 MET 185 HB2 0.03 -0.08 -0.11 -0.04 2.15 1.94 1pd5B1 MET 185 HB3 -0.04 -0.07 0.01 -0.04 2.03 1.89 1pd5B1 MET 185 HG2 -0.11 0.18 -0.21 -0.04 2.63 2.44 1pd5B1 MET 185 HG3 -0.04 -0.03 -0.13 -0.04 2.56 2.32 1pd5B1 MET 185 HE3 -0.41 -0.02 -0.13 -0.04 2.10 1.50 1pd5B1 PRO 186 HA -0.08 0.19 0.58 -0.51 4.44 4.62 1pd5B1 PRO 186 HB2 -1.37 -0.21 0.11 -0.04 2.28 0.77 1pd5B1 PRO 186 HB3 -0.96 0.26 0.04 -0.04 2.02 1.31 1pd5B1 PRO 186 HG2 -0.37 -0.13 0.11 -0.04 2.03 1.59 1pd5B1 PRO 186 HG3 -0.06 0.11 -0.06 -0.04 2.03 1.98 1pd5B1 PRO 186 HD2 -0.21 -0.02 -0.24 -0.04 3.68 3.16 1pd5B1 PRO 186 HD3 0.06 0.31 -0.06 -0.04 3.65 3.91 1pd5B1 LEU 187 H 0.09 0.71 0.47 -0.55 8.37 9.10 1pd5B1 LEU 187 HA 0.17 0.30 0.91 -0.75 4.35 4.98 1pd5B1 LEU 187 HB2 0.07 0.04 -0.06 -0.04 1.64 1.66 1pd5B1 LEU 187 HB3 0.12 -0.09 0.10 -0.04 1.64 1.73 1pd5B1 LEU 187 HG 0.27 0.16 -0.13 -0.04 1.64 1.90 1pd5B1 LEU 187 HD13 0.26 0.01 -0.03 -0.04 0.93 1.12 1pd5B1 LEU 187 HD23 0.29 -0.02 -0.18 -0.04 0.89 0.94 1pd5B1 ALA 188 H 0.29 0.55 0.38 -0.55 8.40 9.07 1pd5B1 ALA 188 HA 0.21 0.35 1.27 -0.75 4.34 5.43 1pd5B1 ALA 188 HB3 0.23 -0.03 0.00 -0.04 1.41 1.57 1pd5B1 ILE 189 H 0.08 0.44 0.40 -0.55 8.25 8.63 1pd5B1 ILE 189 HA -0.18 0.38 1.26 -0.75 4.18 4.89 1pd5B1 ILE 189 HB -0.30 0.01 -0.07 -0.04 1.89 1.49 1pd5B1 ILE 189 HG12 -0.19 -0.08 -0.13 -0.04 1.49 1.04 1pd5B1 ILE 189 HG13 -0.21 -0.01 -0.55 -0.04 1.21 0.39 1pd5B1 ILE 189 HG23 0.02 -0.02 0.06 -0.04 0.93 0.95 1pd5B1 ILE 189 HD13 -0.81 0.04 -0.12 -0.04 0.88 -0.05 1pd5B1 GLN 190 H -0.04 0.68 0.38 -0.55 8.47 8.94 1pd5B1 GLN 190 HA -0.10 0.42 1.53 -0.75 4.36 5.46 1pd5B1 GLN 190 HB2 -0.01 0.10 0.09 -0.04 2.15 2.29 1pd5B1 GLN 190 HB3 0.05 -0.14 0.09 -0.04 2.02 1.97 1pd5B1 GLN 190 HG2 0.11 -0.08 0.02 -0.04 2.40 2.40 1pd5B1 GLN 190 HG3 0.11 -0.02 0.14 -0.04 2.39 2.57 1pd5B1 GLN 190 HE21 0.23 0.07 -0.24 -0.04 6.97 6.99 1pd5B1 GLN 190 HE22 0.08 -0.08 -0.34 -0.04 7.69 7.31 1pd5B1 VAL 191 H -0.36 0.53 0.34 -0.55 8.24 8.20 1pd5B1 VAL 191 HA -0.06 0.23 0.78 -0.75 4.13 4.33 1pd5B1 VAL 191 HB -0.10 0.03 0.04 -0.04 2.12 2.06 1pd5B1 VAL 191 HG13 -0.04 -0.00 -0.28 -0.04 0.97 0.60 1pd5B1 VAL 191 HG23 -0.65 -0.01 -0.15 -0.04 0.95 0.09 1pd5B1 HIS 192 H 0.07 0.24 0.15 -0.55 8.41 8.34 1pd5B1 HIS 192 HA 0.07 0.14 0.86 -0.75 4.63 4.95 1pd5B1 HIS 192 HB2 0.20 0.34 0.14 -0.04 3.26 3.90 1pd5B1 HIS 192 HB3 0.21 -0.14 0.11 -0.04 3.20 3.33 1pd5B1 HIS 192 HD2 0.28 0.17 0.07 -0.04 6.97 7.45 1pd5B1 HIS 192 HE1 0.26 0.20 0.04 -0.04 7.75 8.21 1pd5B1 HIS 193 H -0.04 0.65 0.33 -0.55 8.41 8.81 1pd5B1 HIS 193 HA -0.02 0.31 0.35 -0.75 4.63 4.52 1pd5B1 HIS 193 HB2 -0.19 0.06 0.10 -0.04 3.26 3.20 1pd5B1 HIS 193 HB3 -0.89 -0.02 0.01 -0.04 3.20 2.26 1pd5B1 HIS 193 HD2 -0.26 0.05 -0.01 -0.04 6.97 6.70 1pd5B1 HIS 193 HE1 -0.13 -0.16 0.06 -0.04 7.75 7.48 1pd5B1 ALA 194 H 0.74 0.14 -0.24 -0.55 8.40 8.49 1pd5B1 ALA 194 HA 0.28 0.05 0.31 -0.75 4.34 4.22 1pd5B1 ALA 194 HB3 0.10 0.03 -0.11 -0.04 1.41 1.38 1pd5B1 VAL 195 H 0.04 0.28 -0.31 -0.55 8.24 7.70 1pd5B1 VAL 195 HA 0.07 0.17 1.00 -0.75 4.13 4.63 1pd5B1 VAL 195 HB -0.18 0.09 0.18 -0.04 2.12 2.18 1pd5B1 VAL 195 HG13 -0.76 -0.03 -0.12 -0.04 0.97 0.01 1pd5B1 VAL 195 HG23 -0.14 0.01 -0.01 -0.04 0.95 0.77 1pd5B1 CYS 196 H 0.04 0.32 -0.13 -0.55 8.50 8.18 1pd5B1 CYS 196 HA -0.23 0.10 0.90 -0.75 4.58 4.60 1pd5B1 CYS 196 HB2 -0.06 0.05 0.01 -0.04 2.97 2.93 1pd5B1 CYS 196 HB3 -0.01 -0.05 -0.15 -0.04 2.97 2.72 1pd5B1 ASP 197 H 0.67 0.08 0.09 -0.55 8.40 8.71 1pd5B1 ASP 197 HA -0.00 0.24 0.73 -0.75 4.63 4.84 1pd5B1 ASP 197 HB2 0.13 -0.08 0.07 -0.04 2.71 2.79 1pd5B1 ASP 197 HB3 0.10 -0.05 0.15 -0.04 2.70 2.86 1pd5B1 GLY 198 H -0.03 0.22 0.13 -0.55 8.43 8.21 1pd5B1 GLY 198 HA2 0.03 0.12 0.35 -0.51 4.01 4.00 1pd5B1 GLY 198 HA3 -0.03 0.12 0.34 -0.51 4.01 3.93 1pd5B1 PHE 199 H 0.08 0.08 -0.24 -0.55 8.34 7.72 1pd5B1 PHE 199 HA -0.11 0.10 0.31 -0.75 4.62 4.17 1pd5B1 PHE 199 HB2 -0.18 0.05 0.05 -0.04 3.15 3.03 1pd5B1 PHE 199 HB3 -0.42 -0.06 0.03 -0.04 3.06 2.57 1pd5B1 PHE 199 HD2 -0.43 -0.02 -0.07 -0.04 7.28 6.73 1pd5B1 PHE 199 HE2 -0.08 0.03 -0.04 -0.04 7.38 7.26 1pd5B1 PHE 199 HZ -0.05 0.04 -0.03 -0.04 7.32 7.24 1pd5B1 HIS 200 H -0.20 0.13 -0.23 -0.55 8.41 7.57 1pd5B1 HIS 200 HA -0.46 0.08 0.41 -0.75 4.63 3.91 1pd5B1 HIS 200 HB2 -0.14 0.10 0.07 -0.04 3.26 3.24 1pd5B1 HIS 200 HB3 -0.38 0.06 0.03 -0.04 3.20 2.88 1pd5B1 HIS 200 HD2 -0.01 0.04 0.00 -0.04 6.97 6.96 1pd5B1 HIS 200 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 1pd5B1 VAL 201 H 0.06 0.35 -0.23 -0.55 8.24 7.86 1pd5B1 VAL 201 HA 0.17 0.10 0.31 -0.75 4.13 3.95 1pd5B1 VAL 201 HB 0.11 0.02 0.05 -0.04 2.12 2.26 1pd5B1 VAL 201 HG13 0.06 0.01 -0.13 -0.04 0.97 0.86 1pd5B1 VAL 201 HG23 0.10 0.03 -0.15 -0.04 0.95 0.89 1pd5B1 GLY 202 H -0.04 0.55 -0.05 -0.55 8.43 8.35 1pd5B1 GLY 202 HA2 -0.03 0.02 0.39 -0.51 4.01 3.89 1pd5B1 GLY 202 HA3 -0.06 0.09 0.30 -0.51 4.01 3.83 1pd5B1 ARG 203 H -0.38 0.73 -0.08 -0.55 8.46 8.18 1pd5B1 ARG 203 HA -0.22 0.01 0.56 -0.75 4.34 3.94 1pd5B1 ARG 203 HB2 -0.81 -0.04 0.11 -0.04 1.90 1.12 1pd5B1 ARG 203 HB3 -0.66 0.13 0.17 -0.04 1.80 1.40 1pd5B1 ARG 203 HG2 -0.41 0.05 -0.36 -0.04 1.67 0.91 1pd5B1 ARG 203 HG3 -0.23 -0.07 -0.04 -0.04 1.67 1.30 1pd5B1 ARG 203 HD2 -0.14 0.02 -0.04 -0.04 3.22 3.02 1pd5B1 ARG 203 HD3 -0.29 -0.03 -0.01 -0.04 3.22 2.84 1pd5B1 MET 204 H -0.13 0.41 -0.37 -0.55 8.47 7.83 1pd5B1 MET 204 HA -0.14 0.02 0.32 -0.75 4.52 3.97 1pd5B1 MET 204 HB2 0.19 0.08 0.14 -0.04 2.15 2.52 1pd5B1 MET 204 HB3 0.01 0.14 0.12 -0.04 2.03 2.25 1pd5B1 MET 204 HG2 -0.17 -0.07 0.07 -0.04 2.63 2.42 1pd5B1 MET 204 HG3 -0.35 0.02 -0.04 -0.04 2.56 2.16 1pd5B1 MET 204 HE3 0.01 0.01 -0.38 -0.04 2.10 1.70 1pd5B1 LEU 205 H -0.06 0.35 -0.33 -0.55 8.37 7.79 1pd5B1 LEU 205 HA -0.05 0.07 0.22 -0.75 4.35 3.83 1pd5B1 LEU 205 HB2 -0.01 0.05 0.02 -0.04 1.64 1.66 1pd5B1 LEU 205 HB3 0.01 -0.06 -0.06 -0.04 1.64 1.49 1pd5B1 LEU 205 HG 0.03 0.11 -0.07 -0.04 1.64 1.67 1pd5B1 LEU 205 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.78 1pd5B1 LEU 205 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.83 1pd5B1 ASN 206 H -0.08 0.47 -0.10 -0.55 8.53 8.28 1pd5B1 ASN 206 HA -0.03 0.00 0.55 -0.75 4.76 4.52 1pd5B1 ASN 206 HB2 -0.08 0.12 0.27 -0.04 2.88 3.14 1pd5B1 ASN 206 HB3 -0.04 -0.05 0.01 -0.04 2.79 2.67 1pd5B1 ASN 206 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.88 1pd5B1 ASN 206 HD22 -0.06 -0.03 0.03 -0.04 7.74 7.64 1pd5B1 GLU 207 H -0.13 0.66 -0.28 -0.55 8.60 8.31 1pd5B1 GLU 207 HA -0.09 -0.01 0.37 -0.75 4.29 3.81 1pd5B1 GLU 207 HB2 -0.21 0.15 0.11 -0.04 2.09 2.10 1pd5B1 GLU 207 HB3 -0.42 -0.04 0.03 -0.04 1.99 1.53 1pd5B1 GLU 207 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.25 1pd5B1 GLU 207 HG3 -0.07 0.00 0.03 -0.04 2.34 2.26 1pd5B1 LEU 208 H -0.19 0.39 -0.22 -0.55 8.37 7.79 1pd5B1 LEU 208 HA -0.36 0.05 0.50 -0.75 4.35 3.78 1pd5B1 LEU 208 HB2 -0.22 0.10 0.09 -0.04 1.64 1.57 1pd5B1 LEU 208 HB3 -0.11 0.13 0.13 -0.04 1.64 1.75 1pd5B1 LEU 208 HG -0.11 -0.05 -0.29 -0.04 1.64 1.16 1pd5B1 LEU 208 HD13 -0.49 -0.01 -0.06 -0.04 0.93 0.33 1pd5B1 LEU 208 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1pd5B1 GLN 209 H -0.07 0.51 -0.14 -0.55 8.47 8.23 1pd5B1 GLN 209 HA -0.02 0.01 0.56 -0.75 4.36 4.16 1pd5B1 GLN 209 HB2 -0.01 0.01 0.19 -0.04 2.15 2.30 1pd5B1 GLN 209 HB3 -0.01 0.21 0.25 -0.04 2.02 2.42 1pd5B1 GLN 209 HG2 0.01 -0.02 0.07 -0.04 2.40 2.42 1pd5B1 GLN 209 HG3 0.02 0.00 -0.10 -0.04 2.39 2.26 1pd5B1 GLN 209 HE21 0.04 0.26 0.21 -0.04 6.97 7.44 1pd5B1 GLN 209 HE22 0.03 -0.05 0.12 -0.04 7.69 7.75 1pd5B1 GLN 210 H -0.01 0.44 -0.10 -0.55 8.47 8.26 1pd5B1 GLN 210 HA 0.06 0.01 0.47 -0.75 4.36 4.14 1pd5B1 GLN 210 HB2 0.08 0.17 0.17 -0.04 2.15 2.53 1pd5B1 GLN 210 HB3 0.13 -0.02 -0.03 -0.04 2.02 2.06 1pd5B1 GLN 210 HG2 0.05 -0.04 0.04 -0.04 2.40 2.40 1pd5B1 GLN 210 HG3 0.02 0.04 0.07 -0.04 2.39 2.48 1pd5B1 GLN 210 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 1pd5B1 GLN 210 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 1pd5B1 TYR 211 H 0.14 0.61 -0.04 -0.55 8.29 8.45 1pd5B1 TYR 211 HA -0.00 -0.00 0.27 -0.75 4.56 4.07 1pd5B1 TYR 211 HB2 -0.20 0.08 0.15 -0.04 3.06 3.05 1pd5B1 TYR 211 HB3 -0.22 -0.05 -0.03 -0.04 2.98 2.64 1pd5B1 TYR 211 HD2 -0.15 -0.06 0.01 -0.04 7.15 6.91 1pd5B1 TYR 211 HE2 -0.10 -0.01 -0.10 -0.04 6.85 6.60 1pd5B1 CYS 212 H 0.00 0.48 -0.43 -0.55 8.50 8.00 1pd5B1 CYS 212 HA -0.07 0.03 0.58 -0.75 4.58 4.36 1pd5B1 CYS 212 HB2 -0.03 0.17 0.22 -0.04 2.97 3.29 1pd5B1 CYS 212 HB3 0.02 -0.15 0.03 -0.04 2.97 2.83 1pd5B1 ASP 213 H 0.09 0.45 -0.12 -0.55 8.40 8.28 1pd5B1 ASP 213 HA 0.13 -0.09 0.51 -0.75 4.63 4.43 1pd5B1 ASP 213 HB2 0.07 0.11 0.22 -0.04 2.71 3.07 1pd5B1 ASP 213 HB3 0.06 -0.05 0.01 -0.04 2.70 2.68 1pd5B1 GLU 214 H 0.13 0.58 -0.07 -0.55 8.60 8.70 1pd5B1 GLU 214 HA 0.06 0.10 0.49 -0.75 4.29 4.19 1pd5B1 GLU 214 HB2 0.08 0.09 0.00 -0.04 2.09 2.23 1pd5B1 GLU 214 HB3 0.05 -0.06 0.13 -0.04 1.99 2.06 1pd5B1 GLU 214 HG2 0.04 -0.03 0.01 -0.04 2.34 2.32 1pd5B1 GLU 214 HG3 0.06 -0.03 -0.07 -0.04 2.34 2.25 1pd5B1 TRP 215 H 0.30 0.25 -0.68 -0.55 7.97 7.30 1pd5B1 TRP 215 HA -0.03 0.03 0.61 -0.75 4.62 4.48 1pd5B1 TRP 215 HB2 0.04 0.41 0.15 -0.04 3.23 3.79 1pd5B1 TRP 215 HB3 0.14 0.05 0.09 -0.04 3.23 3.47 1pd5B1 TRP 215 HD1 -0.08 0.09 0.09 -0.04 7.22 7.28 1pd5B1 TRP 215 HE1 -0.09 0.09 0.05 -0.04 10.20 10.21 1pd5B1 TRP 215 HE3 -0.09 0.11 -0.08 -0.04 7.59 7.49 1pd5B1 TRP 215 HZ2 -0.96 -0.04 -0.21 -0.04 7.44 6.18 1pd5B1 TRP 215 HZ3 -0.41 0.05 -0.11 -0.04 7.13 6.62 1pd5B1 TRP 215 HH2 -0.82 0.02 -0.10 -0.04 7.19 6.25 1pd5B1 GLN 216 H -0.43 0.10 0.24 -0.55 8.47 7.84 1pd5B1 GLN 216 HA -0.28 0.17 0.32 -0.75 4.36 3.81 1pd5B1 GLN 216 HB2 -0.25 -0.09 0.11 -0.04 2.15 1.88 1pd5B1 GLN 216 HB3 -0.21 0.00 0.08 -0.04 2.02 1.86 1pd5B1 GLN 216 HG2 -0.08 0.15 0.08 -0.04 2.40 2.51 1pd5B1 GLN 216 HG3 -0.08 -0.04 0.03 -0.04 2.39 2.26 1pd5B1 GLN 216 HE21 -0.05 -0.01 -0.20 -0.04 6.97 6.68 1pd5B1 GLN 216 HE22 -0.04 0.17 -0.57 -0.04 7.69 7.20 1pd5B1 GLY 217 H -2.65 -0.02 -0.17 -0.55 8.43 5.04 1pd5B1 GLY 217 HA2 -3.58 0.04 0.18 -0.51 4.01 0.14 1pd5B1 GLY 217 HA3 -0.96 0.25 0.75 -0.51 4.01 3.54 1pd5B1 GLY 218 H -0.42 0.09 -0.05 -0.55 8.43 7.51 1pd5B1 GLY 218 HA2 0.34 0.04 0.05 -0.51 4.01 3.92 1pd5B1 GLY 218 HA3 0.07 0.19 0.36 -0.51 4.01 4.12