============================================================================= 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 3 0.840 24.841 37.456 -10.938 -99.200 -91.000 TRP 11 1.040 38.972 39.485 -18.097 -99.200 -91.000 TRP6 11 1.020 39.117 37.518 -16.758 -99.200 -91.000 HIS 12 0.900 42.080 44.045 -22.894 -99.200 -91.000 HIS 16 0.900 46.937 36.707 -18.779 -99.200 -91.000 PHE 17 1.000 38.811 32.313 -14.893 -99.200 -91.000 PHE 20 1.000 48.214 32.066 -13.478 -99.200 -91.000 TYR 28 0.840 49.866 36.250 -6.260 -99.200 -91.000 PHE 39 1.000 44.424 54.546 9.271 -99.200 -91.000 HIS 48 0.900 36.916 58.856 13.375 -99.200 -91.000 PHE 50 1.000 44.954 51.057 13.287 -99.200 -91.000 TYR 51 0.840 39.472 45.030 13.247 -99.200 -91.000 PHE 54 1.000 44.545 49.065 7.229 -99.200 -91.000 HIS 56 0.900 35.181 53.555 4.625 -99.200 -91.000 HIS 65 0.900 41.501 49.493 -8.034 -99.200 -91.000 PHE 68 1.000 41.849 43.803 -5.318 -99.200 -91.000 TRP 80 1.040 30.769 38.618 -5.483 -99.200 -91.000 TRP6 80 1.020 28.741 37.445 -5.888 -99.200 -91.000 HIS 84 0.900 28.326 44.712 0.985 -99.200 -91.000 TYR 87 0.840 34.146 43.409 11.101 -99.200 -91.000 PHE 90 1.000 41.034 37.031 21.508 -99.200 -91.000 HIS 91 0.900 33.831 36.311 20.618 -99.200 -91.000 PHE 97 1.000 38.833 33.067 14.435 -99.200 -91.000 TRP 101 1.040 27.931 38.930 6.837 -99.200 -91.000 TRP6 101 1.020 25.968 40.214 6.344 -99.200 -91.000 TYR 104 0.840 32.202 50.137 0.382 -99.200 -91.000 HIS 105 0.900 26.401 53.712 1.926 -99.200 -91.000 PHE 108 1.000 35.377 55.975 9.243 -99.200 -91.000 PHE 111 1.000 32.674 49.973 7.486 -99.200 -91.000 HIS 113 0.900 26.220 56.251 13.544 -99.200 -91.000 TYR 115 0.840 33.366 47.871 13.339 -99.200 -91.000 TYR 122 0.840 24.545 40.097 14.812 -99.200 -91.000 TYR 128 0.840 34.888 30.190 11.780 -99.200 -91.000 PHE 129 1.000 32.039 32.773 9.170 -99.200 -91.000 PHE 133 1.000 28.621 30.080 3.886 -99.200 -91.000 PHE 138 1.000 37.187 43.281 1.956 -99.200 -91.000 PHE 139 1.000 36.647 35.520 3.853 -99.200 -91.000 TRP 145 1.040 47.687 38.180 20.253 -99.200 -91.000 TRP6 145 1.020 46.003 37.564 18.651 -99.200 -91.000 PHE 148 1.000 51.800 39.889 9.819 -99.200 -91.000 PHE 151 1.000 49.157 35.421 8.903 -99.200 -91.000 PHE 161 1.000 39.704 31.705 -0.235 -99.200 -91.000 PHE 162 1.000 38.097 32.541 -8.815 -99.200 -91.000 PHE 166 1.000 43.517 43.399 1.868 -99.200 -91.000 TYR 171 0.840 49.832 50.580 16.074 -99.200 -91.000 TYR 172 0.840 57.344 47.553 13.057 -99.200 -91.000 HIS 187 0.900 42.708 31.209 -7.666 -99.200 -91.000 HIS 188 0.900 49.231 34.782 -11.152 -99.200 -91.000 PHE 194 1.000 48.402 47.308 -12.886 -99.200 -91.000 HIS 195 0.900 45.224 42.637 -11.891 -99.200 -91.000 TYR 206 0.840 42.279 55.099 -1.819 -99.200 -91.000 TRP 210 1.040 39.811 58.846 6.304 -99.200 -91.000 TRP6 210 1.020 39.775 57.909 8.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pd5L1 THR 6 HA 0.07 -0.08 0.23 -0.75 4.39 3.85 1pd5L1 THR 6 HB -0.09 -0.00 0.05 -0.04 4.32 4.24 1pd5L1 THR 6 HG23 -0.07 -0.01 0.03 -0.04 1.22 1.13 1pd5L1 GLY 7 H 0.12 0.05 0.10 -0.55 8.43 8.15 1pd5L1 GLY 7 HA2 0.16 0.04 0.48 -0.51 4.01 4.18 1pd5L1 GLY 7 HA3 0.12 0.01 0.36 -0.51 4.01 3.99 1pd5L1 TYR 8 H 0.06 0.23 0.25 -0.55 8.29 8.27 1pd5L1 TYR 8 HA 0.11 0.24 0.15 -0.75 4.56 4.31 1pd5L1 TYR 8 HB2 -0.21 -0.07 -0.10 -0.04 3.06 2.63 1pd5L1 TYR 8 HB3 0.36 0.16 0.02 -0.04 2.98 3.48 1pd5L1 TYR 8 HD2 -0.01 0.03 -0.17 -0.04 7.15 6.96 1pd5L1 TYR 8 HE2 -0.01 0.00 -0.07 -0.04 6.85 6.74 1pd5L1 THR 9 H -0.03 0.41 0.11 -0.55 8.28 8.22 1pd5L1 THR 9 HA -0.27 0.06 0.05 -0.75 4.39 3.48 1pd5L1 THR 9 HB -0.13 -0.03 0.12 -0.04 4.32 4.24 1pd5L1 THR 9 HG23 -0.09 -0.00 -0.01 -0.04 1.22 1.08 1pd5L1 THR 10 H -0.18 0.13 0.05 -0.55 8.28 7.73 1pd5L1 THR 10 HA -0.07 0.08 0.32 -0.75 4.39 3.97 1pd5L1 THR 10 HB -0.10 -0.05 0.12 -0.04 4.32 4.25 1pd5L1 THR 10 HG23 -0.08 -0.00 -0.14 -0.04 1.22 0.96 1pd5L1 VAL 11 H -0.23 0.79 0.50 -0.55 8.24 8.74 1pd5L1 VAL 11 HA -0.32 0.06 0.52 -0.75 4.13 3.64 1pd5L1 VAL 11 HB -0.46 0.08 0.08 -0.04 2.12 1.78 1pd5L1 VAL 11 HG13 -0.98 -0.05 -0.31 -0.04 0.97 -0.41 1pd5L1 VAL 11 HG23 -0.56 -0.01 -0.22 -0.04 0.95 0.13 1pd5L1 ASP 12 H -0.19 0.20 0.10 -0.55 8.40 7.96 1pd5L1 ASP 12 HA -0.10 0.11 0.70 -0.75 4.63 4.58 1pd5L1 ASP 12 HB2 -0.09 0.11 0.14 -0.04 2.71 2.82 1pd5L1 ASP 12 HB3 -0.08 -0.01 0.18 -0.04 2.70 2.75 1pd5L1 ILE 13 H -0.10 0.47 0.14 -0.55 8.25 8.21 1pd5L1 ILE 13 HA 0.10 0.01 0.27 -0.75 4.18 3.80 1pd5L1 ILE 13 HB -0.01 -0.01 0.10 -0.04 1.89 1.94 1pd5L1 ILE 13 HG12 -0.19 -0.04 0.01 -0.04 1.49 1.23 1pd5L1 ILE 13 HG13 -0.16 0.17 0.12 -0.04 1.21 1.30 1pd5L1 ILE 13 HG23 0.12 -0.00 -0.12 -0.04 0.93 0.89 1pd5L1 ILE 13 HD13 -0.07 -0.01 0.03 -0.04 0.88 0.80 1pd5L1 SER 14 H -0.00 0.07 -0.23 -0.55 8.46 7.75 1pd5L1 SER 14 HA 0.03 0.08 0.46 -0.75 4.49 4.31 1pd5L1 SER 14 HB2 0.00 0.04 0.06 -0.04 3.95 4.01 1pd5L1 SER 14 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 1pd5L1 GLN 15 H 0.01 0.25 -0.28 -0.55 8.47 7.90 1pd5L1 GLN 15 HA -0.02 0.16 0.60 -0.75 4.36 4.35 1pd5L1 GLN 15 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.16 1pd5L1 GLN 15 HB3 -0.04 -0.01 0.18 -0.04 2.02 2.12 1pd5L1 GLN 15 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.32 1pd5L1 GLN 15 HG3 -0.02 0.01 0.02 -0.04 2.39 2.35 1pd5L1 GLN 15 HE21 -0.00 0.04 -0.16 -0.04 6.97 6.81 1pd5L1 GLN 15 HE22 -0.01 -0.04 -0.13 -0.04 7.69 7.47 1pd5L1 TRP 16 H 0.16 0.42 -0.38 -0.55 7.97 7.62 1pd5L1 TRP 16 HA -0.16 0.17 0.79 -0.75 4.62 4.67 1pd5L1 TRP 16 HB2 -0.10 0.15 -0.11 -0.04 3.23 3.13 1pd5L1 TRP 16 HB3 -0.08 0.05 0.17 -0.04 3.23 3.34 1pd5L1 TRP 16 HD1 -0.05 0.05 0.07 -0.04 7.22 7.26 1pd5L1 TRP 16 HE1 -0.04 0.06 -0.03 -0.04 10.20 10.16 1pd5L1 TRP 16 HE3 -0.19 0.02 -0.04 -0.04 7.59 7.34 1pd5L1 TRP 16 HZ2 -0.10 0.10 -0.03 -0.04 7.44 7.37 1pd5L1 TRP 16 HZ3 -0.84 0.01 -0.09 -0.04 7.13 6.18 1pd5L1 TRP 16 HH2 -0.09 0.14 -0.06 -0.04 7.19 7.14 1pd5L1 HIS 17 H -0.09 0.24 0.17 -0.55 8.41 8.19 1pd5L1 HIS 17 HA -0.04 0.12 0.40 -0.75 4.63 4.37 1pd5L1 HIS 17 HB2 -0.04 -0.01 0.06 -0.04 3.26 3.24 1pd5L1 HIS 17 HB3 -0.03 0.01 0.13 -0.04 3.20 3.27 1pd5L1 HIS 17 HD2 0.08 -0.01 0.06 -0.04 6.97 7.07 1pd5L1 HIS 17 HE1 0.02 0.01 0.01 -0.04 7.75 7.74 1pd5L1 ARG 18 H -1.29 0.05 -0.45 -0.55 8.46 6.22 1pd5L1 ARG 18 HA 0.01 0.24 0.91 -0.75 4.34 4.75 1pd5L1 ARG 18 HB2 -1.91 0.04 0.00 -0.04 1.90 -0.00 1pd5L1 ARG 18 HB3 -0.63 0.01 0.08 -0.04 1.80 1.22 1pd5L1 ARG 18 HG2 -0.33 0.01 -0.07 -0.04 1.67 1.24 1pd5L1 ARG 18 HG3 -0.22 -0.06 -0.21 -0.04 1.67 1.14 1pd5L1 ARG 18 HD2 0.16 -0.04 -0.05 -0.04 3.22 3.25 1pd5L1 ARG 18 HD3 0.02 0.08 -0.05 -0.04 3.22 3.23 1pd5L1 LYS 19 H -0.41 0.41 -0.17 -0.55 8.42 7.69 1pd5L1 LYS 19 HA -0.04 -0.02 0.34 -0.75 4.32 3.85 1pd5L1 LYS 19 HB2 0.09 -0.05 0.08 -0.04 1.87 1.95 1pd5L1 LYS 19 HB3 0.14 0.17 0.22 -0.04 1.79 2.28 1pd5L1 LYS 19 HG2 -0.05 -0.17 0.01 -0.04 1.46 1.21 1pd5L1 LYS 19 HG3 0.00 -0.05 -0.04 -0.04 1.46 1.32 1pd5L1 LYS 19 HD2 0.07 0.08 0.10 -0.04 1.69 1.89 1pd5L1 LYS 19 HD3 0.00 0.06 0.01 -0.04 1.68 1.71 1pd5L1 LYS 19 HE2 0.02 0.11 0.13 -0.04 2.99 3.21 1pd5L1 LYS 19 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 1pd5L1 GLU 20 H -0.17 0.18 -0.26 -0.55 8.60 7.80 1pd5L1 GLU 20 HA -0.11 0.06 0.55 -0.75 4.29 4.04 1pd5L1 GLU 20 HB2 -0.19 0.03 0.09 -0.04 2.09 1.97 1pd5L1 GLU 20 HB3 -0.48 0.03 0.05 -0.04 1.99 1.54 1pd5L1 GLU 20 HG2 -0.22 -0.02 0.01 -0.04 2.34 2.07 1pd5L1 GLU 20 HG3 -0.13 -0.00 0.07 -0.04 2.34 2.23 1pd5L1 HIS 21 H -0.19 0.51 -0.07 -0.55 8.41 8.12 1pd5L1 HIS 21 HA -0.14 0.03 0.31 -0.75 4.63 4.09 1pd5L1 HIS 21 HB2 0.01 0.10 0.07 -0.04 3.26 3.40 1pd5L1 HIS 21 HB3 0.30 0.01 0.02 -0.04 3.20 3.50 1pd5L1 HIS 21 HD2 0.05 0.00 -0.02 -0.04 6.97 6.96 1pd5L1 HIS 21 HE1 -0.08 0.13 0.09 -0.04 7.75 7.85 1pd5L1 PHE 22 H 0.10 0.43 -0.13 -0.55 8.34 8.18 1pd5L1 PHE 22 HA 0.18 0.14 0.49 -0.75 4.62 4.67 1pd5L1 PHE 22 HB2 -0.01 0.02 -0.01 -0.04 3.15 3.11 1pd5L1 PHE 22 HB3 0.11 0.09 0.03 -0.04 3.06 3.25 1pd5L1 PHE 22 HD2 0.21 0.14 -0.16 -0.04 7.28 7.44 1pd5L1 PHE 22 HE2 -0.06 0.01 -0.11 -0.04 7.38 7.17 1pd5L1 PHE 22 HZ 0.22 -0.02 -0.09 -0.04 7.32 7.39 1pd5L1 GLU 23 H 0.08 0.38 -0.33 -0.55 8.60 8.18 1pd5L1 GLU 23 HA 0.09 0.06 0.23 -0.75 4.29 3.92 1pd5L1 GLU 23 HB2 -0.02 0.08 0.16 -0.04 2.09 2.28 1pd5L1 GLU 23 HB3 0.01 -0.03 0.01 -0.04 1.99 1.95 1pd5L1 GLU 23 HG2 0.13 -0.03 0.02 -0.04 2.34 2.41 1pd5L1 GLU 23 HG3 0.16 0.14 0.08 -0.04 2.34 2.68 1pd5L1 ALA 24 H -0.12 0.39 -0.12 -0.55 8.40 8.00 1pd5L1 ALA 24 HA -0.15 0.00 0.44 -0.75 4.34 3.88 1pd5L1 ALA 24 HB3 -0.40 0.03 0.06 -0.04 1.41 1.06 1pd5L1 PHE 25 H -0.06 0.43 -0.40 -0.55 8.34 7.76 1pd5L1 PHE 25 HA 0.00 0.10 0.33 -0.75 4.62 4.30 1pd5L1 PHE 25 HB2 0.05 0.20 -0.02 -0.04 3.15 3.35 1pd5L1 PHE 25 HB3 0.14 -0.18 -0.12 -0.04 3.06 2.85 1pd5L1 PHE 25 HD2 0.03 0.08 -0.23 -0.04 7.28 7.12 1pd5L1 PHE 25 HE2 -0.18 0.01 -0.04 -0.04 7.38 7.12 1pd5L1 PHE 25 HZ -0.57 -0.05 -0.04 -0.04 7.32 6.61 1pd5L1 GLN 26 H -0.08 0.28 -0.45 -0.55 8.47 7.67 1pd5L1 GLN 26 HA 0.02 0.03 0.75 -0.75 4.36 4.40 1pd5L1 GLN 26 HB2 -0.15 0.12 0.14 -0.04 2.15 2.22 1pd5L1 GLN 26 HB3 -0.07 -0.08 0.06 -0.04 2.02 1.89 1pd5L1 GLN 26 HG2 -1.23 0.19 0.02 -0.04 2.40 1.34 1pd5L1 GLN 26 HG3 -0.69 -0.08 -0.02 -0.04 2.39 1.55 1pd5L1 GLN 26 HE21 0.29 -0.09 0.00 -0.04 6.97 7.13 1pd5L1 GLN 26 HE22 0.14 0.00 -0.02 -0.04 7.69 7.77 1pd5L1 SER 27 H -0.01 0.15 -0.48 -0.55 8.46 7.58 1pd5L1 SER 27 HA 0.02 0.32 1.12 -0.75 4.49 5.20 1pd5L1 SER 27 HB2 -0.01 -0.44 0.30 -0.04 3.95 3.76 1pd5L1 SER 27 HB3 -0.00 0.03 0.04 -0.04 3.93 3.95 1pd5L1 VAL 28 H -0.02 0.09 0.18 -0.55 8.24 7.94 1pd5L1 VAL 28 HA 0.01 0.14 0.45 -0.75 4.13 3.97 1pd5L1 VAL 28 HB -0.01 0.00 0.12 -0.04 2.12 2.19 1pd5L1 VAL 28 HG13 -0.04 -0.01 0.13 -0.04 0.97 1.01 1pd5L1 VAL 28 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 1pd5L1 ALA 29 H -0.06 0.14 -0.06 -0.55 8.40 7.88 1pd5L1 ALA 29 HA 0.03 0.16 0.64 -0.75 4.34 4.42 1pd5L1 ALA 29 HB3 -0.13 -0.02 0.00 -0.04 1.41 1.22 1pd5L1 GLN 30 H 0.10 0.20 -0.51 -0.55 8.47 7.72 1pd5L1 GLN 30 HA 0.28 0.04 0.52 -0.75 4.36 4.45 1pd5L1 GLN 30 HB2 0.13 0.13 -0.22 -0.04 2.15 2.16 1pd5L1 GLN 30 HB3 0.11 -0.04 -0.09 -0.04 2.02 1.96 1pd5L1 GLN 30 HG2 0.14 -0.11 -0.23 -0.04 2.40 2.16 1pd5L1 GLN 30 HG3 0.38 0.18 0.06 -0.04 2.39 2.98 1pd5L1 GLN 30 HE21 0.11 -0.09 -0.02 -0.04 6.97 6.93 1pd5L1 GLN 30 HE22 0.11 0.13 -0.07 -0.04 7.69 7.82 1pd5L1 CYS 31 H 0.03 0.19 0.28 -0.55 8.50 8.46 1pd5L1 CYS 31 HA 0.02 0.03 0.66 -0.75 4.58 4.54 1pd5L1 CYS 31 HB2 0.08 0.10 0.12 -0.04 2.97 3.24 1pd5L1 CYS 31 HB3 0.09 0.17 -0.13 -0.04 2.97 3.06 1pd5L1 THR 32 H -0.00 0.18 0.22 -0.55 8.28 8.13 1pd5L1 THR 32 HA -0.13 0.21 1.05 -0.75 4.39 4.77 1pd5L1 THR 32 HB -0.03 -0.01 0.09 -0.04 4.32 4.33 1pd5L1 THR 32 HG23 0.03 -0.02 0.02 -0.04 1.22 1.22 1pd5L1 TYR 33 H -0.36 0.66 0.38 -0.55 8.29 8.42 1pd5L1 TYR 33 HA -0.01 0.10 0.39 -0.75 4.56 4.28 1pd5L1 TYR 33 HB2 -0.02 -0.02 0.10 -0.04 3.06 3.09 1pd5L1 TYR 33 HB3 -0.01 0.15 -0.00 -0.04 2.98 3.07 1pd5L1 TYR 33 HD2 -0.08 0.01 -0.36 -0.04 7.15 6.68 1pd5L1 TYR 33 HE2 -0.35 0.03 -0.17 -0.04 6.85 6.31 1pd5L1 ASN 34 H 0.13 0.23 0.24 -0.55 8.53 8.59 1pd5L1 ASN 34 HA -0.01 0.33 1.05 -0.75 4.76 5.37 1pd5L1 ASN 34 HB2 0.03 -0.03 0.09 -0.04 2.88 2.94 1pd5L1 ASN 34 HB3 0.05 0.10 -0.01 -0.04 2.79 2.89 1pd5L1 ASN 34 HD21 0.10 -0.07 -0.04 -0.04 7.03 6.98 1pd5L1 ASN 34 HD22 0.10 0.14 -0.09 -0.04 7.74 7.85 1pd5L1 GLN 35 H 0.06 0.54 0.42 -0.55 8.47 8.95 1pd5L1 GLN 35 HA 0.10 0.12 0.87 -0.75 4.36 4.70 1pd5L1 GLN 35 HB2 0.08 0.02 0.08 -0.04 2.15 2.29 1pd5L1 GLN 35 HB3 0.09 0.02 -0.10 -0.04 2.02 1.99 1pd5L1 GLN 35 HG2 0.09 0.02 0.07 -0.04 2.40 2.54 1pd5L1 GLN 35 HG3 0.14 0.03 -0.19 -0.04 2.39 2.33 1pd5L1 GLN 35 HE21 0.11 -0.05 -0.09 -0.04 6.97 6.90 1pd5L1 GLN 35 HE22 0.20 0.03 -0.13 -0.04 7.69 7.74 1pd5L1 THR 36 H 0.12 0.27 0.22 -0.55 8.28 8.33 1pd5L1 THR 36 HA 0.23 0.26 1.03 -0.75 4.39 5.16 1pd5L1 THR 36 HB 0.17 0.08 0.15 -0.04 4.32 4.68 1pd5L1 THR 36 HG23 0.41 -0.01 -0.33 -0.04 1.22 1.25 1pd5L1 VAL 37 H 0.17 0.68 0.34 -0.55 8.24 8.88 1pd5L1 VAL 37 HA 0.09 0.21 0.87 -0.75 4.13 4.55 1pd5L1 VAL 37 HB 0.11 0.07 0.07 -0.04 2.12 2.33 1pd5L1 VAL 37 HG13 0.07 -0.03 -0.19 -0.04 0.97 0.78 1pd5L1 VAL 37 HG23 0.06 0.00 -0.00 -0.04 0.95 0.97 1pd5L1 GLN 38 H 0.07 0.16 0.03 -0.55 8.47 8.18 1pd5L1 GLN 38 HA 0.07 0.25 0.82 -0.75 4.36 4.74 1pd5L1 GLN 38 HB2 0.08 -0.03 0.12 -0.04 2.15 2.28 1pd5L1 GLN 38 HB3 0.13 0.01 -0.03 -0.04 2.02 2.09 1pd5L1 GLN 38 HG2 0.10 -0.06 -0.20 -0.04 2.40 2.20 1pd5L1 GLN 38 HG3 0.13 -0.00 -0.06 -0.04 2.39 2.41 1pd5L1 GLN 38 HE21 0.06 0.43 0.16 -0.04 6.97 7.59 1pd5L1 GLN 38 HE22 0.11 -0.05 -0.12 -0.04 7.69 7.59 1pd5L1 LEU 39 H 0.04 0.56 -0.03 -0.55 8.37 8.39 1pd5L1 LEU 39 HA 0.04 -0.01 0.24 -0.75 4.35 3.87 1pd5L1 LEU 39 HB2 0.07 0.09 0.10 -0.04 1.64 1.85 1pd5L1 LEU 39 HB3 0.05 -0.08 0.02 -0.04 1.64 1.59 1pd5L1 LEU 39 HG 0.14 0.02 -0.07 -0.04 1.64 1.69 1pd5L1 LEU 39 HD13 0.13 0.01 -0.22 -0.04 0.93 0.82 1pd5L1 LEU 39 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.81 1pd5L1 ASP 40 H 0.02 0.13 0.17 -0.55 8.40 8.17 1pd5L1 ASP 40 HA -0.02 0.12 0.73 -0.75 4.63 4.70 1pd5L1 ASP 40 HB2 0.01 0.05 0.14 -0.04 2.71 2.86 1pd5L1 ASP 40 HB3 0.02 0.02 0.25 -0.04 2.70 2.94 1pd5L1 ILE 41 H -0.02 0.46 0.36 -0.55 8.25 8.51 1pd5L1 ILE 41 HA 0.15 0.17 0.80 -0.75 4.18 4.54 1pd5L1 ILE 41 HB 0.34 -0.09 0.09 -0.04 1.89 2.19 1pd5L1 ILE 41 HG12 -0.07 -0.01 -0.23 -0.04 1.49 1.15 1pd5L1 ILE 41 HG13 -0.14 0.03 -0.20 -0.04 1.21 0.86 1pd5L1 ILE 41 HG23 0.19 0.01 -0.15 -0.04 0.93 0.93 1pd5L1 ILE 41 HD13 -0.13 -0.01 -0.12 -0.04 0.88 0.59 1pd5L1 THR 42 H -0.01 0.15 -0.07 -0.55 8.28 7.80 1pd5L1 THR 42 HA -0.03 0.05 0.40 -0.75 4.39 4.05 1pd5L1 THR 42 HB 0.00 0.01 0.09 -0.04 4.32 4.38 1pd5L1 THR 42 HG23 -0.02 0.05 0.03 -0.04 1.22 1.24 1pd5L1 ALA 43 H 0.05 0.13 -0.10 -0.55 8.40 7.93 1pd5L1 ALA 43 HA 0.03 0.03 0.39 -0.75 4.34 4.04 1pd5L1 ALA 43 HB3 0.07 0.03 0.14 -0.04 1.41 1.61 1pd5L1 PHE 44 H 0.23 0.03 -0.20 -0.55 8.34 7.85 1pd5L1 PHE 44 HA 0.13 0.10 0.33 -0.75 4.62 4.43 1pd5L1 PHE 44 HB2 0.07 0.13 0.17 -0.04 3.15 3.48 1pd5L1 PHE 44 HB3 0.07 -0.06 0.16 -0.04 3.06 3.18 1pd5L1 PHE 44 HD2 0.15 0.03 0.00 -0.04 7.28 7.42 1pd5L1 PHE 44 HE2 -0.76 -0.01 -0.08 -0.04 7.38 6.48 1pd5L1 PHE 44 HZ -0.42 -0.05 -0.20 -0.04 7.32 6.60 1pd5L1 LEU 45 H 0.07 0.88 -0.02 -0.55 8.37 8.76 1pd5L1 LEU 45 HA -0.16 -0.04 0.41 -0.75 4.35 3.81 1pd5L1 LEU 45 HB2 -0.07 -0.06 0.02 -0.04 1.64 1.50 1pd5L1 LEU 45 HB3 -0.09 0.12 0.02 -0.04 1.64 1.65 1pd5L1 LEU 45 HG -0.14 -0.04 -0.00 -0.04 1.64 1.41 1pd5L1 LEU 45 HD13 -0.47 -0.01 -0.09 -0.04 0.93 0.32 1pd5L1 LEU 45 HD23 -0.07 -0.00 -0.27 -0.04 0.89 0.51 1pd5L1 LYS 46 H -0.03 0.57 -0.18 -0.55 8.42 8.23 1pd5L1 LYS 46 HA -0.05 -0.03 0.34 -0.75 4.32 3.83 1pd5L1 LYS 46 HB2 -0.02 0.24 0.27 -0.04 1.87 2.32 1pd5L1 LYS 46 HB3 -0.03 -0.06 0.04 -0.04 1.79 1.70 1pd5L1 LYS 46 HG2 -0.03 -0.06 0.04 -0.04 1.46 1.37 1pd5L1 LYS 46 HG3 -0.03 0.05 0.06 -0.04 1.46 1.50 1pd5L1 LYS 46 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1pd5L1 LYS 46 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 1pd5L1 LYS 46 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1pd5L1 LYS 46 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1pd5L1 THR 47 H -0.05 0.66 -0.03 -0.55 8.28 8.31 1pd5L1 THR 47 HA -0.12 -0.01 0.42 -0.75 4.39 3.93 1pd5L1 THR 47 HB -0.02 0.16 0.09 -0.04 4.32 4.52 1pd5L1 THR 47 HG23 -0.34 0.01 -0.08 -0.04 1.22 0.77 1pd5L1 VAL 48 H -0.20 0.52 -0.14 -0.55 8.24 7.88 1pd5L1 VAL 48 HA 0.04 0.01 0.44 -0.75 4.13 3.86 1pd5L1 VAL 48 HB -0.16 0.07 0.12 -0.04 2.12 2.11 1pd5L1 VAL 48 HG13 0.10 -0.06 -0.27 -0.04 0.97 0.70 1pd5L1 VAL 48 HG23 -0.62 0.03 -0.05 -0.04 0.95 0.27 1pd5L1 LYS 49 H -0.07 0.55 -0.18 -0.55 8.42 8.17 1pd5L1 LYS 49 HA -0.01 0.00 0.16 -0.75 4.32 3.72 1pd5L1 LYS 49 HB2 -0.04 0.14 0.22 -0.04 1.87 2.15 1pd5L1 LYS 49 HB3 -0.03 -0.06 -0.05 -0.04 1.79 1.61 1pd5L1 LYS 49 HG2 0.01 -0.06 0.05 -0.04 1.46 1.41 1pd5L1 LYS 49 HG3 -0.03 0.03 -0.01 -0.04 1.46 1.41 1pd5L1 LYS 49 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1pd5L1 LYS 49 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 1pd5L1 LYS 49 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1pd5L1 LYS 49 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1pd5L1 LYS 50 H -0.08 0.57 -0.06 -0.55 8.42 8.29 1pd5L1 LYS 50 HA -0.06 0.06 0.56 -0.75 4.32 4.13 1pd5L1 LYS 50 HB2 -0.06 -0.08 0.10 -0.04 1.87 1.80 1pd5L1 LYS 50 HB3 -0.06 0.21 0.16 -0.04 1.79 2.06 1pd5L1 LYS 50 HG2 -0.11 0.09 -0.34 -0.04 1.46 1.06 1pd5L1 LYS 50 HG3 -0.08 -0.07 -0.09 -0.04 1.46 1.18 1pd5L1 LYS 50 HD2 -0.06 -0.06 -0.08 -0.04 1.69 1.44 1pd5L1 LYS 50 HD3 -0.09 0.07 -0.14 -0.04 1.68 1.48 1pd5L1 LYS 50 HE2 -0.13 0.03 -0.03 -0.04 2.99 2.82 1pd5L1 LYS 50 HE3 -0.11 -0.02 -0.06 -0.04 2.99 2.76 1pd5L1 ASN 51 H -0.13 0.48 -0.23 -0.55 8.53 8.10 1pd5L1 ASN 51 HA -0.17 0.08 0.73 -0.75 4.76 4.64 1pd5L1 ASN 51 HB2 -0.12 0.18 0.12 -0.04 2.88 3.01 1pd5L1 ASN 51 HB3 -0.27 -0.10 0.13 -0.04 2.79 2.52 1pd5L1 ASN 51 HD21 -0.24 -0.08 0.01 -0.04 7.03 6.68 1pd5L1 ASN 51 HD22 -0.22 0.59 0.19 -0.04 7.74 8.26 1pd5L1 LYS 52 H -0.13 0.11 -0.90 -0.55 8.42 6.94 1pd5L1 LYS 52 HA -0.08 0.10 0.26 -0.75 4.32 3.85 1pd5L1 LYS 52 HB2 -0.13 0.00 0.09 -0.04 1.87 1.80 1pd5L1 LYS 52 HB3 -0.06 -0.08 0.09 -0.04 1.79 1.70 1pd5L1 LYS 52 HG2 -0.05 -0.05 0.01 -0.04 1.46 1.32 1pd5L1 LYS 52 HG3 -0.09 0.13 -0.15 -0.04 1.46 1.31 1pd5L1 LYS 52 HD2 -0.09 0.05 -0.16 -0.04 1.69 1.44 1pd5L1 LYS 52 HD3 -0.07 -0.06 -0.06 -0.04 1.68 1.45 1pd5L1 LYS 52 HE2 -0.05 0.03 0.01 -0.04 2.99 2.94 1pd5L1 LYS 52 HE3 -0.04 -0.06 -0.01 -0.04 2.99 2.84 1pd5L1 HIS 53 H -0.06 0.57 -0.07 -0.55 8.41 8.30 1pd5L1 HIS 53 HA 0.11 0.14 0.87 -0.75 4.63 4.99 1pd5L1 HIS 53 HB2 0.15 -0.03 0.06 -0.04 3.26 3.40 1pd5L1 HIS 53 HB3 0.27 -0.04 0.13 -0.04 3.20 3.51 1pd5L1 HIS 53 HD2 -0.19 0.04 -0.03 -0.04 6.97 6.73 1pd5L1 HIS 53 HE1 0.14 -0.08 -0.01 -0.04 7.75 7.76 1pd5L1 LYS 54 H 0.22 0.12 0.06 -0.55 8.42 8.26 1pd5L1 LYS 54 HA 0.19 0.13 0.65 -0.75 4.32 4.53 1pd5L1 LYS 54 HB2 0.18 -0.07 -0.03 -0.04 1.87 1.91 1pd5L1 LYS 54 HB3 0.17 0.04 0.11 -0.04 1.79 2.07 1pd5L1 LYS 54 HG2 0.16 0.06 0.08 -0.04 1.46 1.71 1pd5L1 LYS 54 HG3 0.18 -0.01 0.08 -0.04 1.46 1.67 1pd5L1 LYS 54 HD2 0.14 0.01 0.01 -0.04 1.69 1.82 1pd5L1 LYS 54 HD3 0.21 -0.02 0.01 -0.04 1.68 1.83 1pd5L1 LYS 54 HE2 0.10 0.03 0.00 -0.04 2.99 3.08 1pd5L1 LYS 54 HE3 0.12 0.00 0.01 -0.04 2.99 3.08 1pd5L1 PHE 55 H 0.35 0.12 0.09 -0.55 8.34 8.34 1pd5L1 PHE 55 HA 0.15 0.16 0.29 -0.75 4.62 4.47 1pd5L1 PHE 55 HB2 0.12 0.08 0.08 -0.04 3.15 3.39 1pd5L1 PHE 55 HB3 0.15 -0.09 0.15 -0.04 3.06 3.24 1pd5L1 PHE 55 HD2 0.11 0.01 -0.16 -0.04 7.28 7.20 1pd5L1 PHE 55 HE2 -0.05 0.01 -0.08 -0.04 7.38 7.22 1pd5L1 PHE 55 HZ 0.14 -0.00 -0.07 -0.04 7.32 7.35 1pd5L1 TYR 56 H 0.50 0.09 0.05 -0.55 8.29 8.38 1pd5L1 TYR 56 HA 0.22 0.06 0.37 -0.75 4.56 4.46 1pd5L1 TYR 56 HB2 0.16 -0.02 0.15 -0.04 3.06 3.31 1pd5L1 TYR 56 HB3 0.06 0.07 0.10 -0.04 2.98 3.16 1pd5L1 TYR 56 HD2 0.18 -0.02 0.02 -0.04 7.15 7.30 1pd5L1 TYR 56 HE2 0.23 0.12 -0.03 -0.04 6.85 7.13 1pd5L1 PRO 57 HA -0.49 0.07 0.19 -0.51 4.44 3.70 1pd5L1 PRO 57 HB2 -0.42 0.09 -0.05 -0.04 2.28 1.86 1pd5L1 PRO 57 HB3 -1.57 0.03 0.03 -0.04 2.02 0.47 1pd5L1 PRO 57 HG2 0.08 0.11 -0.10 -0.04 2.03 2.08 1pd5L1 PRO 57 HG3 -0.01 0.03 -0.05 -0.04 2.03 1.96 1pd5L1 PRO 57 HD2 0.16 -0.09 -0.48 -0.04 3.68 3.23 1pd5L1 PRO 57 HD3 -0.05 0.16 0.01 -0.04 3.65 3.73 1pd5L1 ALA 58 H 0.05 0.27 -0.47 -0.55 8.40 7.71 1pd5L1 ALA 58 HA -0.30 0.01 0.34 -0.75 4.34 3.63 1pd5L1 ALA 58 HB3 -0.08 0.04 0.09 -0.04 1.41 1.43 1pd5L1 PHE 59 H 0.03 0.65 -0.12 -0.55 8.34 8.34 1pd5L1 PHE 59 HA -0.49 0.04 0.25 -0.75 4.62 3.66 1pd5L1 PHE 59 HB2 -0.35 0.02 0.02 -0.04 3.15 2.80 1pd5L1 PHE 59 HB3 -0.07 0.03 0.06 -0.04 3.06 3.04 1pd5L1 PHE 59 HD2 -0.48 0.02 -0.16 -0.04 7.28 6.61 1pd5L1 PHE 59 HE2 -0.23 -0.00 -0.09 -0.04 7.38 7.01 1pd5L1 PHE 59 HZ -0.14 -0.01 -0.08 -0.04 7.32 7.05 1pd5L1 ILE 60 H -0.04 0.80 0.05 -0.55 8.25 8.50 1pd5L1 ILE 60 HA -0.05 -0.03 0.32 -0.75 4.18 3.66 1pd5L1 ILE 60 HB -0.13 0.06 0.06 -0.04 1.89 1.84 1pd5L1 ILE 60 HG12 -0.19 -0.05 -0.05 -0.04 1.49 1.16 1pd5L1 ILE 60 HG13 -0.29 0.02 0.02 -0.04 1.21 0.91 1pd5L1 ILE 60 HG23 0.02 0.00 -0.19 -0.04 0.93 0.73 1pd5L1 ILE 60 HD13 -1.24 -0.03 -0.25 -0.04 0.88 -0.69 1pd5L1 HIS 61 H 0.05 0.68 -0.27 -0.55 8.41 8.32 1pd5L1 HIS 61 HA -0.55 0.00 0.39 -0.75 4.63 3.72 1pd5L1 HIS 61 HB2 0.32 0.06 0.10 -0.04 3.26 3.70 1pd5L1 HIS 61 HB3 -0.21 0.14 0.12 -0.04 3.20 3.20 1pd5L1 HIS 61 HD2 -0.65 -0.04 0.02 -0.04 6.97 6.27 1pd5L1 HIS 61 HE1 0.01 0.02 -0.08 -0.04 7.75 7.66 1pd5L1 ILE 62 H -0.48 0.46 -0.19 -0.55 8.25 7.49 1pd5L1 ILE 62 HA -0.56 -0.00 0.33 -0.75 4.18 3.20 1pd5L1 ILE 62 HB -0.93 0.14 0.21 -0.04 1.89 1.27 1pd5L1 ILE 62 HG12 -0.57 -0.05 -0.02 -0.04 1.49 0.81 1pd5L1 ILE 62 HG13 -0.86 0.04 0.02 -0.04 1.21 0.37 1pd5L1 ILE 62 HG23 -0.72 -0.02 -0.13 -0.04 0.93 0.01 1pd5L1 ILE 62 HD13 -0.75 -0.01 -0.11 -0.04 0.88 -0.04 1pd5L1 LEU 63 H -0.62 0.69 -0.03 -0.55 8.37 7.86 1pd5L1 LEU 63 HA -0.58 -0.04 0.37 -0.75 4.35 3.34 1pd5L1 LEU 63 HB2 -0.18 0.12 0.10 -0.04 1.64 1.64 1pd5L1 LEU 63 HB3 -0.51 -0.06 -0.02 -0.04 1.64 1.00 1pd5L1 LEU 63 HG -0.75 0.12 -0.04 -0.04 1.64 0.93 1pd5L1 LEU 63 HD13 -0.10 -0.02 -0.10 -0.04 0.93 0.67 1pd5L1 LEU 63 HD23 -0.94 -0.02 -0.07 -0.04 0.89 -0.18 1pd5L1 ALA 64 H -0.27 0.59 -0.30 -0.55 8.40 7.87 1pd5L1 ALA 64 HA -0.44 -0.06 0.08 -0.75 4.34 3.16 1pd5L1 ALA 64 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 1pd5L1 ARG 65 H -0.45 0.59 -0.19 -0.55 8.46 7.86 1pd5L1 ARG 65 HA -0.28 0.01 0.40 -0.75 4.34 3.71 1pd5L1 ARG 65 HB2 -0.42 0.21 0.18 -0.04 1.90 1.83 1pd5L1 ARG 65 HB3 -0.33 -0.08 -0.04 -0.04 1.80 1.31 1pd5L1 ARG 65 HG2 -0.30 -0.03 0.01 -0.04 1.67 1.31 1pd5L1 ARG 65 HG3 -0.88 0.04 -0.10 -0.04 1.67 0.69 1pd5L1 ARG 65 HD2 -0.24 -0.04 0.01 -0.04 3.22 2.91 1pd5L1 ARG 65 HD3 -0.13 0.06 0.02 -0.04 3.22 3.14 1pd5L1 LEU 66 H -0.33 0.48 -0.27 -0.55 8.37 7.71 1pd5L1 LEU 66 HA -0.01 0.01 0.40 -0.75 4.35 4.00 1pd5L1 LEU 66 HB2 -0.33 0.14 0.13 -0.04 1.64 1.54 1pd5L1 LEU 66 HB3 -0.15 -0.11 -0.03 -0.04 1.64 1.30 1pd5L1 LEU 66 HG 0.02 0.10 -0.04 -0.04 1.64 1.67 1pd5L1 LEU 66 HD13 -0.27 -0.03 -0.11 -0.04 0.93 0.48 1pd5L1 LEU 66 HD23 -0.18 -0.01 -0.17 -0.04 0.89 0.49 1pd5L1 MET 67 H -0.57 0.50 0.04 -0.55 8.47 7.90 1pd5L1 MET 67 HA -0.39 -0.03 0.52 -0.75 4.52 3.88 1pd5L1 MET 67 HB2 -0.85 0.07 -0.02 -0.04 2.15 1.31 1pd5L1 MET 67 HB3 -0.49 0.02 -0.04 -0.04 2.03 1.48 1pd5L1 MET 67 HG2 -1.58 0.04 -0.11 -0.04 2.63 0.94 1pd5L1 MET 67 HG3 -1.95 -0.02 -0.05 -0.04 2.56 0.50 1pd5L1 MET 67 HE3 -0.24 -0.00 0.08 -0.04 2.10 1.90 1pd5L1 ASN 68 H -0.44 0.48 -0.51 -0.55 8.53 7.51 1pd5L1 ASN 68 HA -0.19 0.07 0.48 -0.75 4.76 4.37 1pd5L1 ASN 68 HB2 -0.71 0.13 0.11 -0.04 2.88 2.37 1pd5L1 ASN 68 HB3 -0.31 -0.07 0.17 -0.04 2.79 2.54 1pd5L1 ASN 68 HD21 -0.63 0.44 0.14 -0.04 7.03 6.94 1pd5L1 ASN 68 HD22 -1.27 0.45 0.09 -0.04 7.74 6.97 1pd5L1 ALA 69 H -0.08 0.33 -0.61 -0.55 8.40 7.50 1pd5L1 ALA 69 HA -0.16 0.20 1.05 -0.75 4.34 4.67 1pd5L1 ALA 69 HB3 -0.27 0.01 0.04 -0.04 1.41 1.15 1pd5L1 HIS 70 H 0.09 0.40 -0.04 -0.55 8.41 8.31 1pd5L1 HIS 70 HA 0.02 0.13 0.76 -0.75 4.63 4.79 1pd5L1 HIS 70 HB2 0.36 0.08 0.12 -0.04 3.26 3.79 1pd5L1 HIS 70 HB3 -0.00 -0.12 0.03 -0.04 3.20 3.07 1pd5L1 HIS 70 HD2 0.08 0.16 -0.03 -0.04 6.97 7.13 1pd5L1 HIS 70 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.62 1pd5L1 PRO 71 HA -0.01 0.20 0.33 -0.51 4.44 4.45 1pd5L1 PRO 71 HB2 -0.10 0.00 -0.08 -0.04 2.28 2.06 1pd5L1 PRO 71 HB3 -0.05 0.09 0.06 -0.04 2.02 2.08 1pd5L1 PRO 71 HG2 -0.01 -0.04 0.06 -0.04 2.03 2.00 1pd5L1 PRO 71 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 1pd5L1 PRO 71 HD2 0.08 0.05 0.23 -0.04 3.68 4.00 1pd5L1 PRO 71 HD3 0.02 0.23 0.13 -0.04 3.65 3.98 1pd5L1 GLU 72 H -0.18 0.06 -0.24 -0.55 8.60 7.70 1pd5L1 GLU 72 HA -0.21 0.07 0.39 -0.75 4.29 3.78 1pd5L1 GLU 72 HB2 -0.54 0.26 0.17 -0.04 2.09 1.93 1pd5L1 GLU 72 HB3 -0.44 -0.07 0.12 -0.04 1.99 1.55 1pd5L1 GLU 72 HG2 -1.39 0.10 -0.22 -0.04 2.34 0.79 1pd5L1 GLU 72 HG3 -0.88 -0.10 -0.04 -0.04 2.34 1.27 1pd5L1 PHE 73 H -0.14 0.33 -0.42 -0.55 8.34 7.56 1pd5L1 PHE 73 HA -0.04 0.11 0.82 -0.75 4.62 4.76 1pd5L1 PHE 73 HB2 -0.07 0.36 0.18 -0.04 3.15 3.58 1pd5L1 PHE 73 HB3 -0.12 -0.06 0.14 -0.04 3.06 2.98 1pd5L1 PHE 73 HD2 -0.03 0.13 0.06 -0.04 7.28 7.39 1pd5L1 PHE 73 HE2 -0.15 -0.03 -0.10 -0.04 7.38 7.06 1pd5L1 PHE 73 HZ -0.10 0.00 -0.21 -0.04 7.32 6.97 1pd5L1 ARG 74 H 0.02 0.58 -0.10 -0.55 8.46 8.41 1pd5L1 ARG 74 HA 0.26 0.21 0.77 -0.75 4.34 4.83 1pd5L1 ARG 74 HB2 0.06 0.04 0.06 -0.04 1.90 2.02 1pd5L1 ARG 74 HB3 0.25 -0.07 -0.05 -0.04 1.80 1.89 1pd5L1 ARG 74 HG2 0.07 -0.01 -0.43 -0.04 1.67 1.26 1pd5L1 ARG 74 HG3 0.08 0.07 -0.11 -0.04 1.67 1.66 1pd5L1 ARG 74 HD2 0.01 -0.17 -0.56 -0.04 3.22 2.46 1pd5L1 ARG 74 HD3 -0.07 0.03 -0.26 -0.04 3.22 2.89 1pd5L1 MET 75 H 0.03 0.19 -0.22 -0.55 8.47 7.93 1pd5L1 MET 75 HA -0.27 0.33 1.15 -0.75 4.52 4.97 1pd5L1 MET 75 HB2 -0.10 0.01 0.04 -0.04 2.15 2.05 1pd5L1 MET 75 HB3 -0.11 -0.08 0.02 -0.04 2.03 1.82 1pd5L1 MET 75 HG2 -0.27 0.09 -0.06 -0.04 2.63 2.35 1pd5L1 MET 75 HG3 -0.16 0.05 -0.07 -0.04 2.56 2.34 1pd5L1 MET 75 HE3 -0.30 -0.02 -0.18 -0.04 2.10 1.56 1pd5L1 ALA 76 H -0.34 0.43 0.33 -0.55 8.40 8.27 1pd5L1 ALA 76 HA 0.15 0.12 0.59 -0.75 4.34 4.45 1pd5L1 ALA 76 HB3 -0.02 0.04 -0.10 -0.04 1.41 1.28 1pd5L1 MET 77 H -0.06 0.26 0.12 -0.55 8.47 8.25 1pd5L1 MET 77 HA 0.05 0.14 0.47 -0.75 4.52 4.43 1pd5L1 MET 77 HB2 -0.11 0.05 0.17 -0.04 2.15 2.22 1pd5L1 MET 77 HB3 -0.00 -0.07 -0.04 -0.04 2.03 1.88 1pd5L1 MET 77 HG2 0.28 -0.00 -0.14 -0.04 2.63 2.73 1pd5L1 MET 77 HG3 0.11 -0.00 -0.04 -0.04 2.56 2.59 1pd5L1 MET 77 HE3 0.04 0.01 -0.05 -0.04 2.10 2.06 1pd5L1 LYS 78 H -0.11 0.74 0.14 -0.55 8.42 8.63 1pd5L1 LYS 78 HA -0.04 0.08 0.77 -0.75 4.32 4.37 1pd5L1 LYS 78 HB2 -0.19 0.03 -0.06 -0.04 1.87 1.60 1pd5L1 LYS 78 HB3 -0.33 0.05 0.07 -0.04 1.79 1.53 1pd5L1 LYS 78 HG2 -0.30 -0.02 -0.05 -0.04 1.46 1.06 1pd5L1 LYS 78 HG3 -0.13 -0.02 -0.10 -0.04 1.46 1.17 1pd5L1 LYS 78 HD2 -0.13 0.02 -0.05 -0.04 1.69 1.48 1pd5L1 LYS 78 HD3 -1.06 -0.01 -0.06 -0.04 1.68 0.50 1pd5L1 LYS 78 HE2 -0.25 0.04 -0.04 -0.04 2.99 2.70 1pd5L1 LYS 78 HE3 -0.16 -0.02 -0.05 -0.04 2.99 2.72 1pd5L1 ASP 79 H -0.01 0.18 0.06 -0.55 8.40 8.08 1pd5L1 ASP 79 HA 0.00 0.02 0.33 -0.75 4.63 4.23 1pd5L1 ASP 79 HB2 0.00 0.07 0.19 -0.04 2.71 2.93 1pd5L1 ASP 79 HB3 0.01 0.01 0.08 -0.04 2.70 2.75 1pd5L1 GLY 80 H 0.01 0.10 -0.14 -0.55 8.43 7.85 1pd5L1 GLY 80 HA2 0.04 -0.01 0.24 -0.51 4.01 3.77 1pd5L1 GLY 80 HA3 0.03 0.06 0.32 -0.51 4.01 3.91 1pd5L1 GLU 81 H -0.00 0.49 -0.85 -0.55 8.60 7.69 1pd5L1 GLU 81 HA 0.00 0.18 1.00 -0.75 4.29 4.72 1pd5L1 GLU 81 HB2 -0.00 0.14 0.12 -0.04 2.09 2.31 1pd5L1 GLU 81 HB3 -0.03 -0.02 -0.03 -0.04 1.99 1.86 1pd5L1 GLU 81 HG2 -0.02 -0.04 0.08 -0.04 2.34 2.31 1pd5L1 GLU 81 HG3 0.00 0.05 -0.05 -0.04 2.34 2.30 1pd5L1 LEU 82 H -0.04 0.13 0.06 -0.55 8.37 7.98 1pd5L1 LEU 82 HA -0.06 0.23 0.87 -0.75 4.35 4.63 1pd5L1 LEU 82 HB2 -0.15 -0.01 0.08 -0.04 1.64 1.52 1pd5L1 LEU 82 HB3 -0.36 -0.05 0.11 -0.04 1.64 1.30 1pd5L1 LEU 82 HG -0.44 0.06 -0.20 -0.04 1.64 1.02 1pd5L1 LEU 82 HD13 0.12 0.03 -0.12 -0.04 0.93 0.92 1pd5L1 LEU 82 HD23 -1.12 -0.01 -0.08 -0.04 0.89 -0.36 1pd5L1 VAL 83 H -0.24 0.52 0.38 -0.55 8.24 8.36 1pd5L1 VAL 83 HA -0.19 0.07 0.62 -0.75 4.13 3.88 1pd5L1 VAL 83 HB -0.43 0.17 0.13 -0.04 2.12 1.95 1pd5L1 VAL 83 HG13 -0.74 -0.03 -0.27 -0.04 0.97 -0.11 1pd5L1 VAL 83 HG23 -0.03 -0.02 -0.28 -0.04 0.95 0.59 1pd5L1 ILE 84 H -0.19 0.52 0.21 -0.55 8.25 8.24 1pd5L1 ILE 84 HA -0.28 0.35 0.82 -0.75 4.18 4.31 1pd5L1 ILE 84 HB -0.12 -0.08 0.14 -0.04 1.89 1.79 1pd5L1 ILE 84 HG12 -0.21 0.07 -0.11 -0.04 1.49 1.20 1pd5L1 ILE 84 HG13 -0.29 -0.11 -0.30 -0.04 1.21 0.46 1pd5L1 ILE 84 HG23 -0.03 0.10 -0.08 -0.04 0.93 0.88 1pd5L1 ILE 84 HD13 -0.22 -0.02 -0.06 -0.04 0.88 0.54 1pd5L1 TRP 85 H -0.49 0.40 0.12 -0.55 7.97 7.45 1pd5L1 TRP 85 HA 0.06 0.11 0.57 -0.75 4.62 4.62 1pd5L1 TRP 85 HB2 -0.02 -0.01 -0.05 -0.04 3.23 3.11 1pd5L1 TRP 85 HB3 -0.01 0.23 0.07 -0.04 3.23 3.47 1pd5L1 TRP 85 HD1 0.01 -0.01 -0.16 -0.04 7.22 7.02 1pd5L1 TRP 85 HE1 0.02 0.08 -0.13 -0.04 10.20 10.13 1pd5L1 TRP 85 HE3 0.06 0.25 0.12 -0.04 7.59 7.98 1pd5L1 TRP 85 HZ2 -0.04 0.02 -0.14 -0.04 7.44 7.24 1pd5L1 TRP 85 HZ3 -0.16 0.03 -0.09 -0.04 7.13 6.87 1pd5L1 TRP 85 HH2 -0.16 -0.06 -0.09 -0.04 7.19 6.84 1pd5L1 ASP 86 H 0.28 0.28 0.06 -0.55 8.40 8.48 1pd5L1 ASP 86 HA 0.08 0.15 0.58 -0.75 4.63 4.69 1pd5L1 ASP 86 HB2 0.11 -0.06 0.03 -0.04 2.71 2.74 1pd5L1 ASP 86 HB3 0.06 0.00 -0.02 -0.04 2.70 2.70 1pd5L1 SER 87 H 0.08 0.07 0.06 -0.55 8.46 8.13 1pd5L1 SER 87 HA -0.12 0.21 0.76 -0.75 4.49 4.58 1pd5L1 SER 87 HB2 -0.16 -0.06 -0.04 -0.04 3.95 3.65 1pd5L1 SER 87 HB3 -0.83 0.08 -0.10 -0.04 3.93 3.03 1pd5L1 VAL 88 H -0.26 0.25 0.03 -0.55 8.24 7.71 1pd5L1 VAL 88 HA -0.19 0.40 0.47 -0.75 4.13 4.05 1pd5L1 VAL 88 HB 0.19 -0.04 -0.23 -0.04 2.12 1.99 1pd5L1 VAL 88 HG13 0.13 0.04 -0.19 -0.04 0.97 0.92 1pd5L1 VAL 88 HG23 -0.19 -0.00 -0.24 -0.04 0.95 0.48 1pd5L1 HIS 89 H -0.01 0.48 0.22 -0.55 8.41 8.56 1pd5L1 HIS 89 HA 0.20 0.11 0.72 -0.75 4.63 4.90 1pd5L1 HIS 89 HB2 -0.10 -0.00 -0.01 -0.04 3.26 3.11 1pd5L1 HIS 89 HB3 0.19 0.19 -0.00 -0.04 3.20 3.53 1pd5L1 HIS 89 HD2 -0.20 0.05 -0.13 -0.04 6.97 6.64 1pd5L1 HIS 89 HE1 0.18 0.17 0.02 -0.04 7.75 8.07 1pd5L1 PRO 90 HA -0.91 0.17 0.78 -0.51 4.44 3.97 1pd5L1 PRO 90 HB2 0.09 -0.03 -0.06 -0.04 2.28 2.23 1pd5L1 PRO 90 HB3 -0.24 0.03 0.02 -0.04 2.02 1.78 1pd5L1 PRO 90 HG2 0.45 -0.00 0.13 -0.04 2.03 2.57 1pd5L1 PRO 90 HG3 0.10 0.04 -0.01 -0.04 2.03 2.12 1pd5L1 PRO 90 HD2 0.40 0.29 0.26 -0.04 3.68 4.59 1pd5L1 PRO 90 HD3 0.29 0.14 0.15 -0.04 3.65 4.19 1pd5L1 CYS 91 H -0.41 0.62 0.37 -0.55 8.50 8.53 1pd5L1 CYS 91 HA -0.06 0.27 0.85 -0.75 4.58 4.89 1pd5L1 CYS 91 HB2 0.05 -0.01 -0.09 -0.04 2.97 2.88 1pd5L1 CYS 91 HB3 -0.23 0.04 0.12 -0.04 2.97 2.85 1pd5L1 TYR 92 H -0.65 0.61 0.19 -0.55 8.29 7.89 1pd5L1 TYR 92 HA 0.21 0.36 0.85 -0.75 4.56 5.23 1pd5L1 TYR 92 HB2 0.19 0.01 0.00 -0.04 3.06 3.22 1pd5L1 TYR 92 HB3 0.03 -0.08 -0.05 -0.04 2.98 2.84 1pd5L1 TYR 92 HD2 0.26 0.04 -0.26 -0.04 7.15 7.15 1pd5L1 TYR 92 HE2 0.24 -0.04 -0.06 -0.04 6.85 6.95 1pd5L1 THR 93 H 0.42 0.20 0.34 -0.55 8.28 8.69 1pd5L1 THR 93 HA 0.30 0.17 0.47 -0.75 4.39 4.57 1pd5L1 THR 93 HB 0.34 0.07 0.02 -0.04 4.32 4.70 1pd5L1 THR 93 HG23 0.24 0.05 0.06 -0.04 1.22 1.54 1pd5L1 VAL 94 H 0.23 0.85 0.45 -0.55 8.24 9.21 1pd5L1 VAL 94 HA 0.25 0.07 0.72 -0.75 4.13 4.41 1pd5L1 VAL 94 HB 0.01 0.05 -0.12 -0.04 2.12 2.02 1pd5L1 VAL 94 HG13 0.22 -0.01 0.05 -0.04 0.97 1.19 1pd5L1 VAL 94 HG23 0.13 0.02 -0.05 -0.04 0.95 1.02 1pd5L1 PHE 95 H 0.22 0.11 0.07 -0.55 8.34 8.20 1pd5L1 PHE 95 HA 0.05 0.17 0.83 -0.75 4.62 4.92 1pd5L1 PHE 95 HB2 0.11 0.00 0.06 -0.04 3.15 3.28 1pd5L1 PHE 95 HB3 0.04 -0.03 0.13 -0.04 3.06 3.16 1pd5L1 PHE 95 HD2 0.18 -0.02 -0.08 -0.04 7.28 7.33 1pd5L1 PHE 95 HE2 0.16 0.02 -0.20 -0.04 7.38 7.32 1pd5L1 PHE 95 HZ 0.13 -0.00 -0.08 -0.04 7.32 7.32 1pd5L1 HIS 96 H -0.68 0.56 0.20 -0.55 8.41 7.94 1pd5L1 HIS 96 HA -0.23 0.26 1.07 -0.75 4.63 4.97 1pd5L1 HIS 96 HB2 -0.18 -0.17 0.16 -0.04 3.26 3.03 1pd5L1 HIS 96 HB3 -0.12 0.01 0.08 -0.04 3.20 3.12 1pd5L1 HIS 96 HD2 -0.06 -0.09 -0.26 -0.04 6.97 6.51 1pd5L1 HIS 96 HE1 0.02 -0.03 -0.35 -0.04 7.75 7.34 1pd5L1 GLU 97 H -0.19 0.27 0.00 -0.55 8.60 8.14 1pd5L1 GLU 97 HA -0.12 0.06 0.32 -0.75 4.29 3.79 1pd5L1 GLU 97 HB2 0.10 0.04 0.13 -0.04 2.09 2.31 1pd5L1 GLU 97 HB3 0.05 0.03 0.01 -0.04 1.99 2.04 1pd5L1 GLU 97 HG2 0.13 0.02 0.01 -0.04 2.34 2.46 1pd5L1 GLU 97 HG3 0.29 -0.01 0.13 -0.04 2.34 2.71 1pd5L1 GLN 98 H -0.05 0.09 -0.43 -0.55 8.47 7.54 1pd5L1 GLN 98 HA 0.01 0.10 0.26 -0.75 4.36 3.97 1pd5L1 GLN 98 HB2 -0.02 0.04 -0.13 -0.04 2.15 2.00 1pd5L1 GLN 98 HB3 -0.01 0.02 0.03 -0.04 2.02 2.03 1pd5L1 GLN 98 HG2 -0.01 -0.14 0.00 -0.04 2.40 2.22 1pd5L1 GLN 98 HG3 -0.01 0.07 -0.01 -0.04 2.39 2.39 1pd5L1 GLN 98 HE21 0.02 0.02 -0.03 -0.04 6.97 6.94 1pd5L1 GLN 98 HE22 0.02 -0.07 -0.04 -0.04 7.69 7.56 1pd5L1 THR 99 H -0.04 0.24 -0.07 -0.55 8.28 7.86 1pd5L1 THR 99 HA 0.01 0.29 1.07 -0.75 4.39 5.00 1pd5L1 THR 99 HB 0.00 0.01 0.15 -0.04 4.32 4.45 1pd5L1 THR 99 HG23 -0.04 -0.01 -0.12 -0.04 1.22 1.02 1pd5L1 GLU 100 H 0.01 0.18 -0.20 -0.55 8.60 8.05 1pd5L1 GLU 100 HA 0.29 -0.01 0.25 -0.75 4.29 4.07 1pd5L1 GLU 100 HB2 0.08 0.07 0.26 -0.04 2.09 2.46 1pd5L1 GLU 100 HB3 0.12 -0.06 0.15 -0.04 1.99 2.17 1pd5L1 GLU 100 HG2 0.06 -0.07 -0.52 -0.04 2.34 1.78 1pd5L1 GLU 100 HG3 0.04 0.02 -0.16 -0.04 2.34 2.21 1pd5L1 THR 101 H -0.03 0.12 -0.15 -0.55 8.28 7.67 1pd5L1 THR 101 HA 0.19 0.21 0.94 -0.75 4.39 4.98 1pd5L1 THR 101 HB 0.02 0.02 0.15 -0.04 4.32 4.46 1pd5L1 THR 101 HG23 0.03 0.09 -0.13 -0.04 1.22 1.16 1pd5L1 PHE 102 H -0.04 0.28 0.24 -0.55 8.34 8.27 1pd5L1 PHE 102 HA -0.19 0.11 0.95 -0.75 4.62 4.74 1pd5L1 PHE 102 HB2 0.14 0.07 0.00 -0.04 3.15 3.32 1pd5L1 PHE 102 HB3 0.29 -0.05 -0.13 -0.04 3.06 3.13 1pd5L1 PHE 102 HD2 0.10 0.01 -0.16 -0.04 7.28 7.19 1pd5L1 PHE 102 HE2 0.08 -0.01 -0.08 -0.04 7.38 7.33 1pd5L1 PHE 102 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.18 1pd5L1 SER 103 H -0.01 0.56 0.37 -0.55 8.46 8.83 1pd5L1 SER 103 HA -0.20 0.11 0.69 -0.75 4.49 4.33 1pd5L1 SER 103 HB2 -0.02 0.02 0.05 -0.04 3.95 3.96 1pd5L1 SER 103 HB3 0.05 0.22 0.08 -0.04 3.93 4.24 1pd5L1 SER 104 H -0.40 0.50 0.27 -0.55 8.46 8.29 1pd5L1 SER 104 HA 0.03 0.13 0.81 -0.75 4.49 4.69 1pd5L1 SER 104 HB2 -0.68 -0.02 -0.09 -0.04 3.95 3.12 1pd5L1 SER 104 HB3 0.09 0.02 -0.22 -0.04 3.93 3.78 1pd5L1 LEU 105 H -0.26 0.55 0.09 -0.55 8.37 8.21 1pd5L1 LEU 105 HA -0.27 0.06 0.67 -0.75 4.35 4.07 1pd5L1 LEU 105 HB2 -0.18 0.05 0.00 -0.04 1.64 1.47 1pd5L1 LEU 105 HB3 -0.53 -0.01 -0.02 -0.04 1.64 1.04 1pd5L1 LEU 105 HG -0.02 0.02 -0.22 -0.04 1.64 1.38 1pd5L1 LEU 105 HD13 0.08 0.01 -0.25 -0.04 0.93 0.73 1pd5L1 LEU 105 HD23 -0.30 0.01 -0.04 -0.04 0.89 0.52 1pd5L1 TRP 106 H -0.32 0.13 0.10 -0.55 7.97 7.34 1pd5L1 TRP 106 HA -0.17 0.46 1.18 -0.75 4.62 5.33 1pd5L1 TRP 106 HB2 0.00 0.01 -0.19 -0.04 3.23 3.01 1pd5L1 TRP 106 HB3 -0.05 -0.05 -0.12 -0.04 3.23 2.97 1pd5L1 TRP 106 HD1 0.07 -0.01 -0.03 -0.04 7.22 7.21 1pd5L1 TRP 106 HE1 -0.03 0.33 -0.29 -0.04 10.20 10.17 1pd5L1 TRP 106 HE3 -0.03 -0.02 -0.52 -0.04 7.59 6.98 1pd5L1 TRP 106 HZ2 -0.09 0.10 -0.07 -0.04 7.44 7.34 1pd5L1 TRP 106 HZ3 -0.09 -0.05 -0.10 -0.04 7.13 6.85 1pd5L1 TRP 106 HH2 -0.08 -0.02 -0.05 -0.04 7.19 7.01 1pd5L1 SER 107 H 0.48 0.50 0.17 -0.55 8.46 9.06 1pd5L1 SER 107 HA 0.25 0.09 0.75 -0.75 4.49 4.83 1pd5L1 SER 107 HB2 0.68 0.01 -0.01 -0.04 3.95 4.58 1pd5L1 SER 107 HB3 0.34 0.02 -0.09 -0.04 3.93 4.16 1pd5L1 GLU 108 H 0.30 0.12 0.08 -0.55 8.60 8.55 1pd5L1 GLU 108 HA -0.04 -0.00 0.39 -0.75 4.29 3.88 1pd5L1 GLU 108 HB2 0.06 0.00 0.05 -0.04 2.09 2.17 1pd5L1 GLU 108 HB3 0.17 -0.03 0.12 -0.04 1.99 2.20 1pd5L1 GLU 108 HG2 0.20 0.03 -0.31 -0.04 2.34 2.22 1pd5L1 GLU 108 HG3 0.03 0.04 -0.05 -0.04 2.34 2.32 1pd5L1 TYR 109 H 1.60 0.08 0.19 -0.55 8.29 9.61 1pd5L1 TYR 109 HA 0.26 0.07 0.58 -0.75 4.56 4.72 1pd5L1 TYR 109 HB2 0.11 0.10 0.25 -0.04 3.06 3.48 1pd5L1 TYR 109 HB3 0.07 -0.07 0.10 -0.04 2.98 3.04 1pd5L1 TYR 109 HD2 -0.13 -0.05 -0.08 -0.04 7.15 6.85 1pd5L1 TYR 109 HE2 -0.29 -0.01 -0.17 -0.04 6.85 6.34 1pd5L1 HIS 110 H -0.16 0.28 0.20 -0.55 8.41 8.19 1pd5L1 HIS 110 HA -0.36 0.14 0.54 -0.75 4.63 4.20 1pd5L1 HIS 110 HB2 0.04 0.12 -0.18 -0.04 3.26 3.20 1pd5L1 HIS 110 HB3 -0.03 -0.06 -0.05 -0.04 3.20 3.02 1pd5L1 HIS 110 HD2 0.04 0.14 0.05 -0.04 6.97 7.16 1pd5L1 HIS 110 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 1pd5L1 ASP 111 H -0.71 0.14 0.08 -0.55 8.40 7.36 1pd5L1 ASP 111 HA -0.16 0.14 0.35 -0.75 4.63 4.21 1pd5L1 ASP 111 HB2 -0.10 -0.06 0.04 -0.04 2.71 2.54 1pd5L1 ASP 111 HB3 -0.03 0.05 0.05 -0.04 2.70 2.73 1pd5L1 ASP 112 H 0.09 0.01 -0.18 -0.55 8.40 7.78 1pd5L1 ASP 112 HA 0.11 0.11 0.50 -0.75 4.63 4.60 1pd5L1 ASP 112 HB2 0.10 0.08 0.06 -0.04 2.71 2.91 1pd5L1 ASP 112 HB3 0.18 -0.00 0.09 -0.04 2.70 2.92 1pd5L1 PHE 113 H 0.20 0.17 0.18 -0.55 8.34 8.34 1pd5L1 PHE 113 HA -0.71 0.21 0.35 -0.75 4.62 3.72 1pd5L1 PHE 113 HB2 -0.00 0.09 0.11 -0.04 3.15 3.30 1pd5L1 PHE 113 HB3 0.14 -0.04 0.14 -0.04 3.06 3.26 1pd5L1 PHE 113 HD2 -0.35 0.02 -0.03 -0.04 7.28 6.88 1pd5L1 PHE 113 HE2 -0.36 0.06 -0.13 -0.04 7.38 6.92 1pd5L1 PHE 113 HZ -0.06 -0.04 -0.08 -0.04 7.32 7.10 1pd5L1 ARG 114 H 0.02 0.05 -0.07 -0.55 8.46 7.90 1pd5L1 ARG 114 HA -0.33 0.10 0.39 -0.75 4.34 3.74 1pd5L1 ARG 114 HB2 -0.00 -0.06 0.12 -0.04 1.90 1.91 1pd5L1 ARG 114 HB3 -0.05 0.05 -0.00 -0.04 1.80 1.76 1pd5L1 ARG 114 HG2 -0.03 0.04 0.04 -0.04 1.67 1.69 1pd5L1 ARG 114 HG3 0.05 -0.00 0.05 -0.04 1.67 1.72 1pd5L1 ARG 114 HD2 0.03 -0.02 0.03 -0.04 3.22 3.22 1pd5L1 ARG 114 HD3 0.03 0.04 0.02 -0.04 3.22 3.27 1pd5L1 GLN 115 H -0.04 0.00 -0.19 -0.55 8.47 7.70 1pd5L1 GLN 115 HA -0.03 0.05 0.41 -0.75 4.36 4.04 1pd5L1 GLN 115 HB2 0.01 -0.10 0.07 -0.04 2.15 2.08 1pd5L1 GLN 115 HB3 -0.10 0.09 -0.11 -0.04 2.02 1.85 1pd5L1 GLN 115 HG2 -0.10 0.04 0.00 -0.04 2.40 2.30 1pd5L1 GLN 115 HG3 -0.01 -0.03 0.00 -0.04 2.39 2.31 1pd5L1 GLN 115 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 1pd5L1 GLN 115 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 1pd5L1 PHE 116 H -0.02 0.41 -0.23 -0.55 8.34 7.96 1pd5L1 PHE 116 HA -0.01 0.06 0.53 -0.75 4.62 4.44 1pd5L1 PHE 116 HB2 0.03 -0.07 0.16 -0.04 3.15 3.23 1pd5L1 PHE 116 HB3 -0.28 0.09 0.11 -0.04 3.06 2.94 1pd5L1 PHE 116 HD2 0.03 0.10 -0.02 -0.04 7.28 7.35 1pd5L1 PHE 116 HE2 0.13 0.10 -0.06 -0.04 7.38 7.50 1pd5L1 PHE 116 HZ -0.00 -0.05 -0.07 -0.04 7.32 7.15 1pd5L1 LEU 117 H -0.54 0.44 -0.20 -0.55 8.37 7.53 1pd5L1 LEU 117 HA -0.59 -0.05 0.46 -0.75 4.35 3.42 1pd5L1 LEU 117 HB2 -1.09 0.18 0.14 -0.04 1.64 0.83 1pd5L1 LEU 117 HB3 -0.52 -0.02 0.13 -0.04 1.64 1.20 1pd5L1 LEU 117 HG -0.34 -0.02 -0.02 -0.04 1.64 1.23 1pd5L1 LEU 117 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 1pd5L1 LEU 117 HD23 -0.08 -0.03 -0.03 -0.04 0.89 0.70 1pd5L1 HIS 118 H -0.38 0.34 0.06 -0.55 8.41 7.88 1pd5L1 HIS 118 HA -0.08 -0.09 0.50 -0.75 4.63 4.20 1pd5L1 HIS 118 HB2 -0.09 0.13 0.07 -0.04 3.26 3.33 1pd5L1 HIS 118 HB3 -0.07 -0.06 0.03 -0.04 3.20 3.06 1pd5L1 HIS 118 HD2 -0.06 -0.02 -0.02 -0.04 6.97 6.82 1pd5L1 HIS 118 HE1 -0.02 0.01 0.00 -0.04 7.75 7.70 1pd5L1 ILE 119 H 0.01 -0.14 0.07 -0.55 8.25 7.64 1pd5L1 ILE 119 HA -0.00 -0.02 0.37 -0.75 4.18 3.78 1pd5L1 ILE 119 HB -0.06 0.48 0.49 -0.04 1.89 2.76 1pd5L1 ILE 119 HG12 0.00 -0.14 -0.17 -0.04 1.49 1.14 1pd5L1 ILE 119 HG13 0.02 0.11 0.02 -0.04 1.21 1.32 1pd5L1 ILE 119 HG23 0.11 0.03 -0.11 -0.04 0.93 0.92 1pd5L1 ILE 119 HD13 0.04 -0.03 0.01 -0.04 0.88 0.85 1pd5L1 TYR 120 H -0.23 0.76 -0.32 -0.55 8.29 7.94 1pd5L1 TYR 120 HA -0.09 0.05 0.53 -0.75 4.56 4.30 1pd5L1 TYR 120 HB2 -0.93 0.07 0.13 -0.04 3.06 2.29 1pd5L1 TYR 120 HB3 -0.53 0.27 0.26 -0.04 2.98 2.94 1pd5L1 TYR 120 HD2 -0.23 0.06 -0.06 -0.04 7.15 6.88 1pd5L1 TYR 120 HE2 -0.64 0.01 -0.06 -0.04 6.85 6.13 1pd5L1 SER 121 H -0.02 0.51 0.07 -0.55 8.46 8.47 1pd5L1 SER 121 HA -0.12 0.06 0.30 -0.75 4.49 3.98 1pd5L1 SER 121 HB2 0.04 -0.05 0.02 -0.04 3.95 3.93 1pd5L1 SER 121 HB3 0.03 0.02 0.06 -0.04 3.93 4.00 1pd5L1 GLN 122 H -0.03 -0.18 -0.17 -0.55 8.47 7.55 1pd5L1 GLN 122 HA -0.04 0.07 0.54 -0.75 4.36 4.18 1pd5L1 GLN 122 HB2 -0.02 -0.21 0.17 -0.04 2.15 2.05 1pd5L1 GLN 122 HB3 -0.02 0.12 -0.01 -0.04 2.02 2.07 1pd5L1 GLN 122 HG2 -0.04 0.04 0.05 -0.04 2.40 2.41 1pd5L1 GLN 122 HG3 -0.03 -0.04 0.04 -0.04 2.39 2.32 1pd5L1 GLN 122 HE21 -0.03 0.05 -0.01 -0.04 6.97 6.93 1pd5L1 GLN 122 HE22 -0.02 -0.13 0.02 -0.04 7.69 7.52 1pd5L1 ASP 123 H -0.07 0.67 -0.27 -0.55 8.40 8.19 1pd5L1 ASP 123 HA 0.11 -0.01 0.38 -0.75 4.63 4.36 1pd5L1 ASP 123 HB2 -0.03 0.10 0.20 -0.04 2.71 2.94 1pd5L1 ASP 123 HB3 -0.03 -0.04 0.01 -0.04 2.70 2.60 1pd5L1 VAL 124 H -0.25 0.56 0.03 -0.55 8.24 8.02 1pd5L1 VAL 124 HA -0.01 0.01 0.39 -0.75 4.13 3.77 1pd5L1 VAL 124 HB -0.11 0.00 0.08 -0.04 2.12 2.05 1pd5L1 VAL 124 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.95 1pd5L1 VAL 124 HG23 -0.34 0.04 0.02 -0.04 0.95 0.63 1pd5L1 ALA 125 H -0.07 0.56 -0.08 -0.55 8.40 8.26 1pd5L1 ALA 125 HA -0.04 -0.03 0.40 -0.75 4.34 3.91 1pd5L1 ALA 125 HB3 -0.05 -0.01 0.15 -0.04 1.41 1.46 1pd5L1 CYS 126 H -0.16 0.44 -0.15 -0.55 8.50 8.09 1pd5L1 CYS 126 HA -0.24 0.09 0.65 -0.75 4.58 4.33 1pd5L1 CYS 126 HB2 -1.29 0.04 -0.01 -0.04 2.97 1.66 1pd5L1 CYS 126 HB3 -0.67 -0.06 -0.00 -0.04 2.97 2.19 1pd5L1 TYR 127 H -0.09 0.54 0.11 -0.55 8.29 8.29 1pd5L1 TYR 127 HA -0.05 0.07 0.90 -0.75 4.56 4.73 1pd5L1 TYR 127 HB2 -0.09 0.09 0.03 -0.04 3.06 3.06 1pd5L1 TYR 127 HB3 -0.07 -0.10 0.12 -0.04 2.98 2.90 1pd5L1 TYR 127 HD2 -0.11 0.13 0.05 -0.04 7.15 7.18 1pd5L1 TYR 127 HE2 -0.12 -0.00 -0.01 -0.04 6.85 6.67 1pd5L1 GLY 128 H 0.03 0.72 0.06 -0.55 8.43 8.69 1pd5L1 GLY 128 HA2 0.14 -0.04 0.12 -0.51 4.01 3.73 1pd5L1 GLY 128 HA3 0.08 0.03 0.39 -0.51 4.01 3.99 1pd5L1 GLU 129 H 0.09 0.69 0.36 -0.55 8.60 9.19 1pd5L1 GLU 129 HA -0.05 0.04 -0.08 -0.75 4.29 3.43 1pd5L1 GLU 129 HB2 -0.02 -0.08 -0.61 -0.04 2.09 1.34 1pd5L1 GLU 129 HB3 -0.06 0.02 -0.27 -0.04 1.99 1.65 1pd5L1 GLU 129 HG2 -0.03 0.07 -0.21 -0.04 2.34 2.13 1pd5L1 GLU 129 HG3 -0.05 -0.00 -0.14 -0.04 2.34 2.11 1pd5L1 ASN 130 H 0.01 0.29 0.16 -0.55 8.53 8.45 1pd5L1 ASN 130 HA -0.06 0.01 0.63 -0.75 4.76 4.60 1pd5L1 ASN 130 HB2 0.08 0.12 0.24 -0.04 2.88 3.28 1pd5L1 ASN 130 HB3 0.03 -0.22 -0.02 -0.04 2.79 2.54 1pd5L1 ASN 130 HD21 0.11 0.02 0.08 -0.04 7.03 7.20 1pd5L1 ASN 130 HD22 0.26 0.01 0.14 -0.04 7.74 8.10 1pd5L1 LEU 131 H -0.08 0.09 0.19 -0.55 8.37 8.02 1pd5L1 LEU 131 HA -0.24 0.19 0.45 -0.75 4.35 4.00 1pd5L1 LEU 131 HB2 -0.07 -0.05 0.07 -0.04 1.64 1.55 1pd5L1 LEU 131 HB3 -0.06 -0.01 0.07 -0.04 1.64 1.60 1pd5L1 LEU 131 HG -0.17 0.07 0.02 -0.04 1.64 1.52 1pd5L1 LEU 131 HD13 -0.06 -0.01 0.00 -0.04 0.93 0.82 1pd5L1 LEU 131 HD23 -0.40 0.01 -0.10 -0.04 0.89 0.36 1pd5L1 ALA 132 H 0.01 -0.06 -0.22 -0.55 8.40 7.59 1pd5L1 ALA 132 HA 0.06 0.01 0.31 -0.75 4.34 3.96 1pd5L1 ALA 132 HB3 0.07 -0.00 -0.03 -0.04 1.41 1.40 1pd5L1 TYR 133 H 0.17 0.07 0.17 -0.55 8.29 8.15 1pd5L1 TYR 133 HA -0.21 0.20 0.63 -0.75 4.56 4.43 1pd5L1 TYR 133 HB2 -0.03 0.03 0.20 -0.04 3.06 3.22 1pd5L1 TYR 133 HB3 0.15 -0.08 0.16 -0.04 2.98 3.16 1pd5L1 TYR 133 HD2 -0.18 0.01 0.14 -0.04 7.15 7.08 1pd5L1 TYR 133 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.72 1pd5L1 PHE 134 H 0.22 -0.02 -0.23 -0.55 8.34 7.76 1pd5L1 PHE 134 HA -0.02 0.46 0.95 -0.75 4.62 5.25 1pd5L1 PHE 134 HB2 -0.01 -0.05 0.04 -0.04 3.15 3.09 1pd5L1 PHE 134 HB3 0.05 -0.12 0.05 -0.04 3.06 2.99 1pd5L1 PHE 134 HD2 -0.29 0.01 -0.21 -0.04 7.28 6.75 1pd5L1 PHE 134 HE2 -0.53 -0.01 -0.13 -0.04 7.38 6.67 1pd5L1 PHE 134 HZ 0.02 0.00 -0.11 -0.04 7.32 7.19 1pd5L1 PRO 135 HA 0.04 -0.06 0.04 -0.51 4.44 3.95 1pd5L1 PRO 135 HB2 -0.05 0.04 0.03 -0.04 2.28 2.26 1pd5L1 PRO 135 HB3 0.12 -0.07 0.14 -0.04 2.02 2.17 1pd5L1 PRO 135 HG2 0.05 0.09 -0.03 -0.04 2.03 2.10 1pd5L1 PRO 135 HG3 0.06 0.05 -0.08 -0.04 2.03 2.02 1pd5L1 PRO 135 HD2 -0.11 0.26 -0.02 -0.04 3.68 3.77 1pd5L1 PRO 135 HD3 -0.04 0.43 -0.33 -0.04 3.65 3.67 1pd5L1 LYS 136 H -0.14 0.14 -0.43 -0.55 8.42 7.42 1pd5L1 LYS 136 HA -0.45 0.09 0.63 -0.75 4.32 3.84 1pd5L1 LYS 136 HB2 -0.67 -0.05 0.08 -0.04 1.87 1.18 1pd5L1 LYS 136 HB3 -1.00 0.04 0.05 -0.04 1.79 0.84 1pd5L1 LYS 136 HG2 -1.47 -0.01 0.02 -0.04 1.46 -0.04 1pd5L1 LYS 136 HG3 -1.17 -0.00 0.02 -0.04 1.46 0.27 1pd5L1 LYS 136 HD2 -2.63 0.06 0.02 -0.04 1.69 -0.89 1pd5L1 LYS 136 HD3 -1.58 -0.03 0.03 -0.04 1.68 0.06 1pd5L1 LYS 136 HE2 -0.60 -0.05 0.01 -0.04 2.99 2.30 1pd5L1 LYS 136 HE3 -0.62 -0.01 0.03 -0.04 2.99 2.35 1pd5L1 GLY 137 H 0.11 0.95 0.06 -0.55 8.43 9.01 1pd5L1 GLY 137 HA2 0.14 -0.06 0.35 -0.51 4.01 3.93 1pd5L1 GLY 137 HA3 0.08 0.09 0.47 -0.51 4.01 4.13 1pd5L1 PHE 138 H -0.10 0.06 0.11 -0.55 8.34 7.87 1pd5L1 PHE 138 HA 0.05 0.18 0.90 -0.75 4.62 5.00 1pd5L1 PHE 138 HB2 -0.20 0.09 0.01 -0.04 3.15 3.02 1pd5L1 PHE 138 HB3 -0.71 -0.03 0.01 -0.04 3.06 2.29 1pd5L1 PHE 138 HD2 -0.23 0.00 -0.14 -0.04 7.28 6.87 1pd5L1 PHE 138 HE2 -0.08 -0.01 -0.04 -0.04 7.38 7.22 1pd5L1 PHE 138 HZ -0.05 -0.01 -0.02 -0.04 7.32 7.20 1pd5L1 ILE 139 H -0.25 0.20 0.08 -0.55 8.25 7.73 1pd5L1 ILE 139 HA -0.27 0.20 0.61 -0.75 4.18 3.97 1pd5L1 ILE 139 HB -0.50 -0.04 0.08 -0.04 1.89 1.39 1pd5L1 ILE 139 HG12 -1.41 0.03 -0.08 -0.04 1.49 -0.01 1pd5L1 ILE 139 HG13 -0.63 -0.15 -0.35 -0.04 1.21 0.04 1pd5L1 ILE 139 HG23 -0.58 0.04 -0.17 -0.04 0.93 0.19 1pd5L1 ILE 139 HD13 -1.08 0.02 -0.13 -0.04 0.88 -0.34 1pd5L1 GLU 140 H -0.25 0.17 0.07 -0.55 8.60 8.04 1pd5L1 GLU 140 HA 0.03 0.11 0.19 -0.75 4.29 3.87 1pd5L1 GLU 140 HB2 0.17 0.04 0.09 -0.04 2.09 2.34 1pd5L1 GLU 140 HB3 0.09 -0.01 0.04 -0.04 1.99 2.07 1pd5L1 GLU 140 HG2 -0.14 -0.03 0.08 -0.04 2.34 2.20 1pd5L1 GLU 140 HG3 -0.34 0.06 -0.03 -0.04 2.34 1.99 1pd5L1 ASN 141 H -0.57 0.02 -0.36 -0.55 8.53 7.08 1pd5L1 ASN 141 HA -0.82 0.28 0.81 -0.75 4.76 4.28 1pd5L1 ASN 141 HB2 -1.44 0.19 0.18 -0.04 2.88 1.78 1pd5L1 ASN 141 HB3 -2.62 -0.06 -0.04 -0.04 2.79 0.03 1pd5L1 ASN 141 HD21 -0.02 -0.12 -0.05 -0.04 7.03 6.80 1pd5L1 ASN 141 HD22 -0.30 0.58 0.14 -0.04 7.74 8.11 1pd5L1 MET 142 H -0.22 0.21 -0.27 -0.55 8.47 7.65 1pd5L1 MET 142 HA -0.18 0.21 0.83 -0.75 4.52 4.63 1pd5L1 MET 142 HB2 -0.36 -0.02 0.03 -0.04 2.15 1.76 1pd5L1 MET 142 HB3 -0.55 0.07 0.08 -0.04 2.03 1.59 1pd5L1 MET 142 HG2 -0.25 0.02 -0.09 -0.04 2.63 2.27 1pd5L1 MET 142 HG3 -0.36 -0.02 -0.13 -0.04 2.56 2.01 1pd5L1 MET 142 HE3 0.26 0.01 -0.08 -0.04 2.10 2.25 1pd5L1 PHE 143 H -0.18 0.36 0.27 -0.55 8.34 8.24 1pd5L1 PHE 143 HA -0.15 0.12 0.25 -0.75 4.62 4.08 1pd5L1 PHE 143 HB2 0.07 0.15 0.22 -0.04 3.15 3.55 1pd5L1 PHE 143 HB3 0.00 0.09 0.17 -0.04 3.06 3.28 1pd5L1 PHE 143 HD2 0.12 0.03 -0.25 -0.04 7.28 7.13 1pd5L1 PHE 143 HE2 -0.09 0.01 -0.29 -0.04 7.38 6.97 1pd5L1 PHE 143 HZ -0.15 0.03 -0.17 -0.04 7.32 6.99 1pd5L1 PHE 144 H 0.40 0.81 0.30 -0.55 8.34 9.30 1pd5L1 PHE 144 HA -0.03 0.21 1.20 -0.75 4.62 5.24 1pd5L1 PHE 144 HB2 0.20 -0.07 0.11 -0.04 3.15 3.35 1pd5L1 PHE 144 HB3 0.18 0.04 -0.02 -0.04 3.06 3.23 1pd5L1 PHE 144 HD2 0.19 0.11 -0.13 -0.04 7.28 7.42 1pd5L1 PHE 144 HE2 0.26 -0.00 -0.12 -0.04 7.38 7.47 1pd5L1 PHE 144 HZ 0.15 -0.00 -0.10 -0.04 7.32 7.33 1pd5L1 VAL 145 H 0.21 0.61 0.17 -0.55 8.24 8.68 1pd5L1 VAL 145 HA 0.34 0.24 0.99 -0.75 4.13 4.95 1pd5L1 VAL 145 HB 0.25 -0.07 0.06 -0.04 2.12 2.32 1pd5L1 VAL 145 HG13 0.27 -0.02 -0.21 -0.04 0.97 0.97 1pd5L1 VAL 145 HG23 0.10 -0.00 -0.18 -0.04 0.95 0.83 1pd5L1 SER 146 H 0.23 0.73 0.31 -0.55 8.46 9.18 1pd5L1 SER 146 HA 0.20 0.11 1.09 -0.75 4.49 5.13 1pd5L1 SER 146 HB2 -0.02 -0.06 -0.10 -0.04 3.95 3.72 1pd5L1 SER 146 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 1pd5L1 ALA 147 H 0.16 0.15 0.12 -0.55 8.40 8.28 1pd5L1 ALA 147 HA 0.04 0.10 0.77 -0.75 4.34 4.50 1pd5L1 ALA 147 HB3 -0.20 0.01 0.09 -0.04 1.41 1.27 1pd5L1 ASN 148 H -0.03 0.99 0.24 -0.55 8.53 9.18 1pd5L1 ASN 148 HA 0.04 0.14 0.74 -0.75 4.76 4.93 1pd5L1 ASN 148 HB2 -0.04 0.00 -0.04 -0.04 2.88 2.76 1pd5L1 ASN 148 HB3 0.14 0.07 0.10 -0.04 2.79 3.05 1pd5L1 ASN 148 HD21 0.33 -0.02 -0.00 -0.04 7.03 7.30 1pd5L1 ASN 148 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.65 1pd5L1 PRO 149 HA -0.34 0.18 0.38 -0.51 4.44 4.15 1pd5L1 PRO 149 HB2 -0.61 0.04 0.10 -0.04 2.28 1.76 1pd5L1 PRO 149 HB3 -0.49 0.01 -0.00 -0.04 2.02 1.50 1pd5L1 PRO 149 HG2 -1.64 0.04 -0.13 -0.04 2.03 0.27 1pd5L1 PRO 149 HG3 -0.76 0.02 -0.05 -0.04 2.03 1.20 1pd5L1 PRO 149 HD2 -2.26 0.10 -0.04 -0.04 3.68 1.45 1pd5L1 PRO 149 HD3 -0.66 0.12 -0.48 -0.04 3.65 2.59 1pd5L1 TRP 150 H 0.04 0.07 -0.39 -0.55 7.97 7.15 1pd5L1 TRP 150 HA -0.09 0.21 0.83 -0.75 4.62 4.82 1pd5L1 TRP 150 HB2 -0.05 -0.02 -0.05 -0.04 3.23 3.07 1pd5L1 TRP 150 HB3 -0.06 0.01 0.02 -0.04 3.23 3.16 1pd5L1 TRP 150 HD1 -0.10 0.02 -0.00 -0.04 7.22 7.09 1pd5L1 TRP 150 HE1 -0.26 0.01 -0.05 -0.04 10.20 9.86 1pd5L1 TRP 150 HE3 -0.09 -0.04 -0.04 -0.04 7.59 7.38 1pd5L1 TRP 150 HZ2 -1.18 -0.00 -0.06 -0.04 7.44 6.16 1pd5L1 TRP 150 HZ3 -0.17 0.06 0.06 -0.04 7.13 7.04 1pd5L1 TRP 150 HH2 -0.41 0.02 -0.03 -0.04 7.19 6.72 1pd5L1 VAL 151 H 0.15 0.21 -0.02 -0.55 8.24 8.03 1pd5L1 VAL 151 HA 0.09 0.20 0.91 -0.75 4.13 4.58 1pd5L1 VAL 151 HB 0.15 0.09 -0.04 -0.04 2.12 2.27 1pd5L1 VAL 151 HG13 0.29 0.00 -0.12 -0.04 0.97 1.10 1pd5L1 VAL 151 HG23 0.28 -0.02 -0.14 -0.04 0.95 1.03 1pd5L1 SER 152 H -0.01 0.20 0.06 -0.55 8.46 8.16 1pd5L1 SER 152 HA -0.13 0.20 1.06 -0.75 4.49 4.86 1pd5L1 SER 152 HB2 -0.23 -0.08 0.19 -0.04 3.95 3.79 1pd5L1 SER 152 HB3 -0.27 0.05 0.12 -0.04 3.93 3.78 1pd5L1 PHE 153 H -0.19 0.23 -0.24 -0.55 8.34 7.59 1pd5L1 PHE 153 HA 0.04 0.04 0.25 -0.75 4.62 4.20 1pd5L1 PHE 153 HB2 0.13 -0.02 -0.17 -0.04 3.15 3.05 1pd5L1 PHE 153 HB3 0.14 0.02 -0.05 -0.04 3.06 3.13 1pd5L1 PHE 153 HD2 0.13 -0.01 -0.35 -0.04 7.28 7.00 1pd5L1 PHE 153 HE2 0.01 0.03 -0.25 -0.04 7.38 7.13 1pd5L1 PHE 153 HZ -0.06 0.20 -0.38 -0.04 7.32 7.05 1pd5L1 THR 154 H 0.21 0.02 0.20 -0.55 8.28 8.17 1pd5L1 THR 154 HA 0.12 0.15 0.62 -0.75 4.39 4.53 1pd5L1 THR 154 HB 0.05 0.03 0.08 -0.04 4.32 4.44 1pd5L1 THR 154 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.17 1pd5L1 SER 155 H 0.23 0.01 0.12 -0.55 8.46 8.27 1pd5L1 SER 155 HA 0.23 0.15 0.35 -0.75 4.49 4.47 1pd5L1 SER 155 HB2 0.08 0.07 -0.08 -0.04 3.95 3.98 1pd5L1 SER 155 HB3 0.04 -0.03 -0.01 -0.04 3.93 3.88 1pd5L1 PHE 156 H 0.12 0.26 -0.06 -0.55 8.34 8.10 1pd5L1 PHE 156 HA -0.32 0.19 0.78 -0.75 4.62 4.52 1pd5L1 PHE 156 HB2 -2.35 0.00 -0.20 -0.04 3.15 0.56 1pd5L1 PHE 156 HB3 -0.73 -0.01 -0.04 -0.04 3.06 2.24 1pd5L1 PHE 156 HD2 -0.36 -0.01 -0.21 -0.04 7.28 6.66 1pd5L1 PHE 156 HE2 -0.08 -0.00 -0.16 -0.04 7.38 7.10 1pd5L1 PHE 156 HZ -0.07 0.02 -0.12 -0.04 7.32 7.11 1pd5L1 ASP 157 H -0.97 0.22 0.00 -0.55 8.40 7.10 1pd5L1 ASP 157 HA -0.10 0.11 0.84 -0.75 4.63 4.72 1pd5L1 ASP 157 HB2 -0.19 0.00 -0.07 -0.04 2.71 2.41 1pd5L1 ASP 157 HB3 -0.10 0.06 -0.18 -0.04 2.70 2.44 1pd5L1 LEU 158 H -0.01 0.18 0.03 -0.55 8.37 8.02 1pd5L1 LEU 158 HA -0.04 0.06 0.32 -0.75 4.35 3.94 1pd5L1 LEU 158 HB2 0.15 -0.01 -0.01 -0.04 1.64 1.73 1pd5L1 LEU 158 HB3 0.08 -0.01 0.08 -0.04 1.64 1.75 1pd5L1 LEU 158 HG 0.15 0.03 -0.10 -0.04 1.64 1.68 1pd5L1 LEU 158 HD13 0.16 -0.01 -0.17 -0.04 0.93 0.87 1pd5L1 LEU 158 HD23 0.06 -0.00 -0.13 -0.04 0.89 0.78 1pd5L1 ASN 159 H -0.04 0.20 0.05 -0.55 8.53 8.19 1pd5L1 ASN 159 HA -0.00 0.26 1.14 -0.75 4.76 5.40 1pd5L1 ASN 159 HB2 -0.06 0.04 -0.05 -0.04 2.88 2.76 1pd5L1 ASN 159 HB3 -0.04 -0.01 0.17 -0.04 2.79 2.87 1pd5L1 ASN 159 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 1pd5L1 ASN 159 HD22 -0.02 -0.03 -0.07 -0.04 7.74 7.58 1pd5L1 VAL 160 H 0.02 0.19 -0.06 -0.55 8.24 7.84 1pd5L1 VAL 160 HA -0.06 0.07 0.41 -0.75 4.13 3.80 1pd5L1 VAL 160 HB 0.05 0.02 0.01 -0.04 2.12 2.16 1pd5L1 VAL 160 HG13 -0.07 -0.04 -0.36 -0.04 0.97 0.46 1pd5L1 VAL 160 HG23 -0.26 0.01 -0.10 -0.04 0.95 0.55 1pd5L1 ALA 161 H -0.06 0.13 0.15 -0.55 8.40 8.07 1pd5L1 ALA 161 HA -0.02 0.20 0.82 -0.75 4.34 4.59 1pd5L1 ALA 161 HB3 -0.03 0.00 0.09 -0.04 1.41 1.44 1pd5L1 ASN 162 H -0.08 0.13 -0.23 -0.55 8.53 7.79 1pd5L1 ASN 162 HA -0.00 0.22 0.92 -0.75 4.76 5.14 1pd5L1 ASN 162 HB2 -0.07 0.01 0.15 -0.04 2.88 2.92 1pd5L1 ASN 162 HB3 -0.03 0.01 0.05 -0.04 2.79 2.78 1pd5L1 ASN 162 HD21 -0.04 0.02 -0.05 -0.04 7.03 6.92 1pd5L1 ASN 162 HD22 -0.07 -0.00 -0.01 -0.04 7.74 7.62 1pd5L1 MET 163 H 0.05 0.24 -0.01 -0.55 8.47 8.21 1pd5L1 MET 163 HA 0.16 0.17 0.47 -0.75 4.52 4.56 1pd5L1 MET 163 HB2 0.23 -0.01 0.05 -0.04 2.15 2.39 1pd5L1 MET 163 HB3 0.11 0.05 -0.04 -0.04 2.03 2.11 1pd5L1 MET 163 HG2 0.09 0.04 -0.01 -0.04 2.63 2.70 1pd5L1 MET 163 HG3 0.19 0.01 -0.21 -0.04 2.56 2.50 1pd5L1 MET 163 HE3 0.04 0.03 -0.01 -0.04 2.10 2.11 1pd5L1 ASP 164 H 0.07 0.04 -0.27 -0.55 8.40 7.69 1pd5L1 ASP 164 HA 0.09 0.04 0.32 -0.75 4.63 4.32 1pd5L1 ASP 164 HB2 0.01 -0.01 0.07 -0.04 2.71 2.73 1pd5L1 ASP 164 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.66 1pd5L1 ASN 165 H -0.19 0.15 0.21 -0.55 8.53 8.16 1pd5L1 ASN 165 HA -1.78 -0.02 0.30 -0.75 4.76 2.50 1pd5L1 ASN 165 HB2 -0.22 0.23 -0.08 -0.04 2.88 2.76 1pd5L1 ASN 165 HB3 -0.50 -0.10 0.20 -0.04 2.79 2.35 1pd5L1 ASN 165 HD21 -0.03 0.01 -0.09 -0.04 7.03 6.89 1pd5L1 ASN 165 HD22 -0.07 0.11 -0.26 -0.04 7.74 7.48 1pd5L1 PHE 166 H 0.04 0.57 -0.42 -0.55 8.34 7.98 1pd5L1 PHE 166 HA -0.05 0.07 0.69 -0.75 4.62 4.58 1pd5L1 PHE 166 HB2 0.01 0.09 -0.06 -0.04 3.15 3.15 1pd5L1 PHE 166 HB3 0.13 0.01 0.14 -0.04 3.06 3.30 1pd5L1 PHE 166 HD2 0.08 -0.02 -0.01 -0.04 7.28 7.29 1pd5L1 PHE 166 HE2 0.07 -0.04 -0.07 -0.04 7.38 7.30 1pd5L1 PHE 166 HZ -0.11 -0.03 -0.09 -0.04 7.32 7.05 1pd5L1 PHE 167 H 0.01 0.28 0.24 -0.55 8.34 8.31 1pd5L1 PHE 167 HA -0.01 -0.02 0.38 -0.75 4.62 4.22 1pd5L1 PHE 167 HB2 0.02 0.27 0.03 -0.04 3.15 3.43 1pd5L1 PHE 167 HB3 0.00 -0.00 0.05 -0.04 3.06 3.07 1pd5L1 PHE 167 HD2 -0.20 0.03 -0.43 -0.04 7.28 6.64 1pd5L1 PHE 167 HE2 -0.36 -0.02 -0.13 -0.04 7.38 6.83 1pd5L1 PHE 167 HZ -0.05 0.01 -0.06 -0.04 7.32 7.18 1pd5L1 ALA 168 H -0.22 -0.09 -0.01 -0.55 8.40 7.53 1pd5L1 ALA 168 HA 0.13 0.31 0.83 -0.75 4.34 4.85 1pd5L1 ALA 168 HB3 0.14 -0.01 0.06 -0.04 1.41 1.56 1pd5L1 PRO 169 HA -0.04 0.21 0.61 -0.51 4.44 4.70 1pd5L1 PRO 169 HB2 -0.00 -0.06 0.09 -0.04 2.28 2.27 1pd5L1 PRO 169 HB3 -0.12 -0.01 0.10 -0.04 2.02 1.95 1pd5L1 PRO 169 HG2 0.25 0.02 0.21 -0.04 2.03 2.47 1pd5L1 PRO 169 HG3 0.22 0.08 0.17 -0.04 2.03 2.46 1pd5L1 PRO 169 HD2 0.24 -0.04 0.34 -0.04 3.68 4.19 1pd5L1 PRO 169 HD3 0.18 0.36 0.49 -0.04 3.65 4.63 1pd5L1 VAL 170 H -0.02 0.39 0.34 -0.55 8.24 8.41 1pd5L1 VAL 170 HA 0.35 0.26 0.95 -0.75 4.13 4.93 1pd5L1 VAL 170 HB 0.14 -0.09 0.17 -0.04 2.12 2.30 1pd5L1 VAL 170 HG13 0.20 -0.02 -0.25 -0.04 0.97 0.86 1pd5L1 VAL 170 HG23 0.31 0.04 -0.12 -0.04 0.95 1.13 1pd5L1 PHE 171 H 0.49 0.91 0.37 -0.55 8.34 9.55 1pd5L1 PHE 171 HA 0.15 0.40 1.12 -0.75 4.62 5.52 1pd5L1 PHE 171 HB2 0.23 -0.01 0.18 -0.04 3.15 3.52 1pd5L1 PHE 171 HB3 0.20 -0.02 0.01 -0.04 3.06 3.20 1pd5L1 PHE 171 HD2 0.24 0.07 -0.10 -0.04 7.28 7.45 1pd5L1 PHE 171 HE2 -0.16 0.00 -0.11 -0.04 7.38 7.07 1pd5L1 PHE 171 HZ -0.37 0.00 -0.09 -0.04 7.32 6.82 1pd5L1 THR 172 H 0.23 0.59 0.27 -0.55 8.28 8.83 1pd5L1 THR 172 HA 0.07 0.27 0.77 -0.75 4.39 4.74 1pd5L1 THR 172 HB -0.22 -0.10 0.08 -0.04 4.32 4.04 1pd5L1 THR 172 HG23 -1.08 0.00 -0.12 -0.04 1.22 -0.02 1pd5L1 MET 173 H 0.11 0.60 0.27 -0.55 8.47 8.91 1pd5L1 MET 173 HA 0.05 0.21 0.92 -0.75 4.52 4.96 1pd5L1 MET 173 HB2 0.07 -0.13 0.26 -0.04 2.15 2.30 1pd5L1 MET 173 HB3 -0.03 0.09 0.08 -0.04 2.03 2.12 1pd5L1 MET 173 HG2 0.00 0.04 -0.08 -0.04 2.63 2.54 1pd5L1 MET 173 HG3 0.20 -0.00 -0.11 -0.04 2.56 2.60 1pd5L1 MET 173 HE3 0.42 -0.01 -0.12 -0.04 2.10 2.35 1pd5L1 GLY 174 H -0.15 0.68 0.21 -0.55 8.43 8.62 1pd5L1 GLY 174 HA2 0.04 0.31 0.89 -0.51 4.01 4.74 1pd5L1 GLY 174 HA3 -0.77 -0.07 0.43 -0.51 4.01 3.09 1pd5L1 LYS 175 H -0.17 0.69 0.37 -0.55 8.42 8.75 1pd5L1 LYS 175 HA -0.27 0.08 0.62 -0.75 4.32 3.99 1pd5L1 LYS 175 HB2 -0.20 -0.03 -0.32 -0.04 1.87 1.27 1pd5L1 LYS 175 HB3 -0.10 -0.13 -0.59 -0.04 1.79 0.93 1pd5L1 LYS 175 HG2 -0.18 0.13 -0.36 -0.04 1.46 1.02 1pd5L1 LYS 175 HG3 -0.33 0.00 -0.05 -0.04 1.46 1.04 1pd5L1 LYS 175 HD2 -0.13 0.11 -0.24 -0.04 1.69 1.39 1pd5L1 LYS 175 HD3 -0.07 -0.14 -0.31 -0.04 1.68 1.12 1pd5L1 LYS 175 HE2 -0.07 -0.01 -0.04 -0.04 2.99 2.83 1pd5L1 LYS 175 HE3 -0.06 -0.05 -0.08 -0.04 2.99 2.76 1pd5L1 TYR 176 H -0.42 0.08 0.18 -0.55 8.29 7.58 1pd5L1 TYR 176 HA -0.04 0.19 0.71 -0.75 4.56 4.67 1pd5L1 TYR 176 HB2 -0.18 0.12 -0.12 -0.04 3.06 2.83 1pd5L1 TYR 176 HB3 -0.16 -0.07 0.01 -0.04 2.98 2.72 1pd5L1 TYR 176 HD2 -0.27 0.02 -0.24 -0.04 7.15 6.62 1pd5L1 TYR 176 HE2 -0.56 -0.02 -0.05 -0.04 6.85 6.18 1pd5L1 TYR 177 H -0.38 0.62 0.37 -0.55 8.29 8.35 1pd5L1 TYR 177 HA 0.06 0.10 0.83 -0.75 4.56 4.80 1pd5L1 TYR 177 HB2 0.00 -0.01 0.07 -0.04 3.06 3.08 1pd5L1 TYR 177 HB3 -0.02 0.07 -0.25 -0.04 2.98 2.73 1pd5L1 TYR 177 HD2 -0.02 0.21 -0.11 -0.04 7.15 7.20 1pd5L1 TYR 177 HE2 -0.03 -0.02 -0.17 -0.04 6.85 6.60 1pd5L1 THR 178 H 0.15 0.12 0.17 -0.55 8.28 8.18 1pd5L1 THR 178 HA -0.03 0.23 1.08 -0.75 4.39 4.91 1pd5L1 THR 178 HB 0.07 -0.04 0.11 -0.04 4.32 4.42 1pd5L1 THR 178 HG23 0.02 0.00 -0.04 -0.04 1.22 1.15 1pd5L1 GLN 179 H -0.02 0.72 0.27 -0.55 8.47 8.90 1pd5L1 GLN 179 HA 0.06 -0.04 0.02 -0.75 4.36 3.64 1pd5L1 GLN 179 HB2 0.08 -0.08 0.06 -0.04 2.15 2.18 1pd5L1 GLN 179 HB3 0.15 0.28 0.49 -0.04 2.02 2.90 1pd5L1 GLN 179 HG2 0.35 0.05 -0.21 -0.04 2.40 2.55 1pd5L1 GLN 179 HG3 0.04 -0.03 -0.13 -0.04 2.39 2.22 1pd5L1 GLN 179 HE21 0.08 -0.02 -0.05 -0.04 6.97 6.94 1pd5L1 GLN 179 HE22 0.16 0.02 -0.09 -0.04 7.69 7.74 1pd5L1 GLY 180 H 0.03 0.12 0.11 -0.55 8.43 8.14 1pd5L1 GLY 180 HA2 0.02 0.06 0.34 -0.51 4.01 3.91 1pd5L1 GLY 180 HA3 0.02 0.04 0.60 -0.51 4.01 4.16 1pd5L1 ASP 181 H 0.01 0.10 0.17 -0.55 8.40 8.14 1pd5L1 ASP 181 HA 0.00 0.10 0.41 -0.75 4.63 4.38 1pd5L1 ASP 181 HB2 0.00 0.00 0.08 -0.04 2.71 2.75 1pd5L1 ASP 181 HB3 -0.00 0.02 0.12 -0.04 2.70 2.80 1pd5L1 LYS 182 H -0.01 0.40 -0.49 -0.55 8.42 7.77 1pd5L1 LYS 182 HA -0.03 0.03 0.35 -0.75 4.32 3.93 1pd5L1 LYS 182 HB2 -0.01 0.22 0.14 -0.04 1.87 2.17 1pd5L1 LYS 182 HB3 -0.05 -0.02 -0.10 -0.04 1.79 1.57 1pd5L1 LYS 182 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.42 1pd5L1 LYS 182 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.36 1pd5L1 LYS 182 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.54 1pd5L1 LYS 182 HD3 -0.01 -0.12 -0.37 -0.04 1.68 1.14 1pd5L1 LYS 182 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1pd5L1 LYS 182 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 1pd5L1 VAL 183 H -0.07 0.07 0.16 -0.55 8.24 7.85 1pd5L1 VAL 183 HA -0.16 0.31 0.83 -0.75 4.13 4.37 1pd5L1 VAL 183 HB -0.15 -0.14 0.05 -0.04 2.12 1.83 1pd5L1 VAL 183 HG13 -0.31 0.01 -0.25 -0.04 0.97 0.37 1pd5L1 VAL 183 HG23 -0.09 0.02 -0.07 -0.04 0.95 0.76 1pd5L1 LEU 184 H -0.48 0.50 0.15 -0.55 8.37 8.00 1pd5L1 LEU 184 HA -0.15 0.18 0.91 -0.75 4.35 4.54 1pd5L1 LEU 184 HB2 -0.77 0.01 -0.07 -0.04 1.64 0.76 1pd5L1 LEU 184 HB3 -0.14 0.04 -0.21 -0.04 1.64 1.29 1pd5L1 LEU 184 HG -0.21 -0.06 -0.18 -0.04 1.64 1.15 1pd5L1 LEU 184 HD13 0.05 0.00 -0.09 -0.04 0.93 0.85 1pd5L1 LEU 184 HD23 -0.05 0.01 -0.20 -0.04 0.89 0.62 1pd5L1 MET 185 H -0.06 0.53 0.15 -0.55 8.47 8.55 1pd5L1 MET 185 HA -0.00 0.20 0.63 -0.75 4.52 4.59 1pd5L1 MET 185 HB2 0.05 -0.07 -0.08 -0.04 2.15 2.01 1pd5L1 MET 185 HB3 -0.02 -0.07 0.02 -0.04 2.03 1.92 1pd5L1 MET 185 HG2 -0.09 0.17 -0.18 -0.04 2.63 2.48 1pd5L1 MET 185 HG3 0.01 0.04 -0.07 -0.04 2.56 2.50 1pd5L1 MET 185 HE3 -0.62 -0.02 -0.09 -0.04 2.10 1.33 1pd5L1 PRO 186 HA -0.05 0.36 0.70 -0.51 4.44 4.94 1pd5L1 PRO 186 HB2 -1.71 -0.15 0.01 -0.04 2.28 0.40 1pd5L1 PRO 186 HB3 -0.57 0.47 0.09 -0.04 2.02 1.96 1pd5L1 PRO 186 HG2 -0.64 -0.17 0.12 -0.04 2.03 1.29 1pd5L1 PRO 186 HG3 -0.26 0.13 -0.09 -0.04 2.03 1.77 1pd5L1 PRO 186 HD2 -0.12 0.06 -0.31 -0.04 3.68 3.28 1pd5L1 PRO 186 HD3 0.18 0.20 -0.04 -0.04 3.65 3.94 1pd5L1 LEU 187 H 0.11 0.46 0.33 -0.55 8.37 8.73 1pd5L1 LEU 187 HA 0.20 0.32 0.96 -0.75 4.35 5.08 1pd5L1 LEU 187 HB2 0.07 0.05 -0.13 -0.04 1.64 1.59 1pd5L1 LEU 187 HB3 0.15 -0.10 0.10 -0.04 1.64 1.74 1pd5L1 LEU 187 HG 0.31 0.13 -0.07 -0.04 1.64 1.96 1pd5L1 LEU 187 HD13 0.24 0.03 -0.08 -0.04 0.93 1.09 1pd5L1 LEU 187 HD23 0.34 -0.02 -0.12 -0.04 0.89 1.04 1pd5L1 ALA 188 H 0.36 0.57 0.30 -0.55 8.40 9.09 1pd5L1 ALA 188 HA 0.23 0.50 1.21 -0.75 4.34 5.53 1pd5L1 ALA 188 HB3 0.24 -0.05 0.09 -0.04 1.41 1.66 1pd5L1 ILE 189 H 0.08 0.58 0.42 -0.55 8.25 8.77 1pd5L1 ILE 189 HA -0.29 0.29 0.93 -0.75 4.18 4.36 1pd5L1 ILE 189 HB -0.24 0.02 -0.05 -0.04 1.89 1.58 1pd5L1 ILE 189 HG12 -0.24 -0.05 -0.11 -0.04 1.49 1.05 1pd5L1 ILE 189 HG13 -0.26 -0.01 -0.42 -0.04 1.21 0.48 1pd5L1 ILE 189 HG23 0.01 -0.01 0.04 -0.04 0.93 0.93 1pd5L1 ILE 189 HD13 -1.23 0.03 -0.09 -0.04 0.88 -0.46 1pd5L1 GLN 190 H -0.15 0.63 0.33 -0.55 8.47 8.74 1pd5L1 GLN 190 HA -0.09 0.19 0.92 -0.75 4.36 4.62 1pd5L1 GLN 190 HB2 0.06 -0.07 0.05 -0.04 2.15 2.15 1pd5L1 GLN 190 HB3 0.04 -0.04 0.21 -0.04 2.02 2.19 1pd5L1 GLN 190 HG2 -0.02 0.06 0.01 -0.04 2.40 2.42 1pd5L1 GLN 190 HG3 0.07 -0.05 0.02 -0.04 2.39 2.38 1pd5L1 GLN 190 HE21 0.14 0.08 -0.13 -0.04 6.97 7.02 1pd5L1 GLN 190 HE22 0.02 -0.09 -0.12 -0.04 7.69 7.46 1pd5L1 VAL 191 H -0.40 0.64 0.35 -0.55 8.24 8.28 1pd5L1 VAL 191 HA -0.13 0.26 0.59 -0.75 4.13 4.09 1pd5L1 VAL 191 HB -0.13 0.00 0.09 -0.04 2.12 2.04 1pd5L1 VAL 191 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.71 1pd5L1 VAL 191 HG23 -0.52 -0.01 -0.20 -0.04 0.95 0.18 1pd5L1 HIS 192 H 0.03 0.23 0.15 -0.55 8.41 8.28 1pd5L1 HIS 192 HA 0.04 0.14 0.93 -0.75 4.63 4.98 1pd5L1 HIS 192 HB2 0.18 0.39 0.21 -0.04 3.26 4.00 1pd5L1 HIS 192 HB3 0.14 -0.14 0.14 -0.04 3.20 3.29 1pd5L1 HIS 192 HD2 0.28 0.20 0.07 -0.04 6.97 7.47 1pd5L1 HIS 192 HE1 0.21 0.33 0.09 -0.04 7.75 8.34 1pd5L1 HIS 193 H -0.12 0.85 0.47 -0.55 8.41 9.07 1pd5L1 HIS 193 HA 0.01 0.29 0.37 -0.75 4.63 4.54 1pd5L1 HIS 193 HB2 -0.30 0.10 0.14 -0.04 3.26 3.16 1pd5L1 HIS 193 HB3 -1.21 -0.01 0.03 -0.04 3.20 1.97 1pd5L1 HIS 193 HD2 -0.42 0.04 -0.04 -0.04 6.97 6.50 1pd5L1 HIS 193 HE1 -0.09 -0.12 0.02 -0.04 7.75 7.52 1pd5L1 ALA 194 H 0.77 0.11 -0.25 -0.55 8.40 8.49 1pd5L1 ALA 194 HA 0.36 0.06 0.23 -0.75 4.34 4.23 1pd5L1 ALA 194 HB3 -0.09 0.03 -0.14 -0.04 1.41 1.17 1pd5L1 VAL 195 H 0.04 0.23 -0.29 -0.55 8.24 7.67 1pd5L1 VAL 195 HA 0.13 0.12 0.85 -0.75 4.13 4.48 1pd5L1 VAL 195 HB -0.16 0.05 0.12 -0.04 2.12 2.09 1pd5L1 VAL 195 HG13 -0.92 -0.03 -0.15 -0.04 0.97 -0.16 1pd5L1 VAL 195 HG23 -0.05 0.03 0.03 -0.04 0.95 0.91 1pd5L1 CYS 196 H 0.02 0.47 -0.06 -0.55 8.50 8.38 1pd5L1 CYS 196 HA -0.15 0.03 0.89 -0.75 4.58 4.59 1pd5L1 CYS 196 HB2 -0.08 0.07 0.01 -0.04 2.97 2.93 1pd5L1 CYS 196 HB3 -0.04 -0.05 -0.19 -0.04 2.97 2.65 1pd5L1 ASP 197 H 0.76 0.06 0.07 -0.55 8.40 8.75 1pd5L1 ASP 197 HA -0.25 0.30 0.82 -0.75 4.63 4.74 1pd5L1 ASP 197 HB2 -0.09 -0.15 0.04 -0.04 2.71 2.46 1pd5L1 ASP 197 HB3 -0.02 -0.05 0.17 -0.04 2.70 2.76 1pd5L1 GLY 198 H -0.11 0.21 0.11 -0.55 8.43 8.09 1pd5L1 GLY 198 HA2 0.03 0.12 0.33 -0.51 4.01 3.98 1pd5L1 GLY 198 HA3 -0.04 0.10 0.28 -0.51 4.01 3.84 1pd5L1 PHE 199 H 0.01 0.10 -0.13 -0.55 8.34 7.77 1pd5L1 PHE 199 HA -0.11 0.10 0.37 -0.75 4.62 4.22 1pd5L1 PHE 199 HB2 -0.18 0.05 0.08 -0.04 3.15 3.07 1pd5L1 PHE 199 HB3 -0.40 -0.05 0.07 -0.04 3.06 2.64 1pd5L1 PHE 199 HD2 -0.35 -0.02 -0.04 -0.04 7.28 6.83 1pd5L1 PHE 199 HE2 -0.05 0.03 -0.03 -0.04 7.38 7.29 1pd5L1 PHE 199 HZ -0.03 0.05 -0.03 -0.04 7.32 7.27 1pd5L1 HIS 200 H -0.43 0.06 -0.27 -0.55 8.41 7.22 1pd5L1 HIS 200 HA -0.47 0.05 0.37 -0.75 4.63 3.83 1pd5L1 HIS 200 HB2 -0.16 0.15 0.06 -0.04 3.26 3.27 1pd5L1 HIS 200 HB3 -0.38 0.06 -0.04 -0.04 3.20 2.80 1pd5L1 HIS 200 HD2 -0.01 0.03 -0.00 -0.04 6.97 6.95 1pd5L1 HIS 200 HE1 -0.01 0.06 -0.02 -0.04 7.75 7.74 1pd5L1 VAL 201 H 0.04 0.45 -0.13 -0.55 8.24 8.06 1pd5L1 VAL 201 HA 0.15 0.06 0.36 -0.75 4.13 3.95 1pd5L1 VAL 201 HB 0.07 0.05 0.03 -0.04 2.12 2.23 1pd5L1 VAL 201 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.92 1pd5L1 VAL 201 HG23 0.09 0.10 -0.13 -0.04 0.95 0.96 1pd5L1 GLY 202 H -0.11 0.44 -0.47 -0.55 8.43 7.75 1pd5L1 GLY 202 HA2 -0.03 -0.01 0.06 -0.51 4.01 3.53 1pd5L1 GLY 202 HA3 -0.07 0.06 0.27 -0.51 4.01 3.76 1pd5L1 ARG 203 H -0.40 0.73 0.15 -0.55 8.46 8.39 1pd5L1 ARG 203 HA -0.21 -0.02 0.42 -0.75 4.34 3.78 1pd5L1 ARG 203 HB2 -0.77 -0.02 0.11 -0.04 1.90 1.18 1pd5L1 ARG 203 HB3 -0.62 0.08 0.15 -0.04 1.80 1.37 1pd5L1 ARG 203 HG2 -0.34 0.04 -0.24 -0.04 1.67 1.10 1pd5L1 ARG 203 HG3 -0.18 -0.04 0.00 -0.04 1.67 1.41 1pd5L1 ARG 203 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 1pd5L1 ARG 203 HD3 -0.25 -0.04 -0.02 -0.04 3.22 2.88 1pd5L1 MET 204 H -0.17 0.53 -0.28 -0.55 8.47 8.00 1pd5L1 MET 204 HA -0.15 0.01 0.39 -0.75 4.52 4.02 1pd5L1 MET 204 HB2 0.14 0.00 0.04 -0.04 2.15 2.30 1pd5L1 MET 204 HB3 0.09 0.12 0.11 -0.04 2.03 2.32 1pd5L1 MET 204 HG2 -0.15 -0.07 -0.08 -0.04 2.63 2.29 1pd5L1 MET 204 HG3 -0.47 0.02 -0.10 -0.04 2.56 1.97 1pd5L1 MET 204 HE3 0.00 -0.03 -0.28 -0.04 2.10 1.75 1pd5L1 LEU 205 H -0.03 0.84 0.01 -0.55 8.37 8.64 1pd5L1 LEU 205 HA -0.01 -0.04 0.37 -0.75 4.35 3.92 1pd5L1 LEU 205 HB2 -0.00 0.08 0.11 -0.04 1.64 1.79 1pd5L1 LEU 205 HB3 0.02 -0.09 -0.04 -0.04 1.64 1.48 1pd5L1 LEU 205 HG 0.06 0.14 0.02 -0.04 1.64 1.82 1pd5L1 LEU 205 HD13 0.06 -0.03 -0.11 -0.04 0.93 0.82 1pd5L1 LEU 205 HD23 0.13 -0.02 -0.06 -0.04 0.89 0.90 1pd5L1 ASN 206 H -0.08 0.78 0.02 -0.55 8.53 8.71 1pd5L1 ASN 206 HA -0.06 -0.02 0.77 -0.75 4.76 4.69 1pd5L1 ASN 206 HB2 -0.08 0.07 0.12 -0.04 2.88 2.94 1pd5L1 ASN 206 HB3 -0.06 -0.06 0.05 -0.04 2.79 2.69 1pd5L1 ASN 206 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.88 1pd5L1 ASN 206 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.62 1pd5L1 GLU 207 H -0.18 1.11 0.14 -0.55 8.60 9.13 1pd5L1 GLU 207 HA -0.33 -0.01 0.47 -0.75 4.29 3.66 1pd5L1 GLU 207 HB2 -0.26 0.12 0.19 -0.04 2.09 2.10 1pd5L1 GLU 207 HB3 -0.79 -0.04 0.03 -0.04 1.99 1.16 1pd5L1 GLU 207 HG2 -0.25 -0.04 0.02 -0.04 2.34 2.03 1pd5L1 GLU 207 HG3 -0.16 -0.03 0.03 -0.04 2.34 2.15 1pd5L1 LEU 208 H -0.21 0.69 -0.18 -0.55 8.37 8.12 1pd5L1 LEU 208 HA -0.23 0.01 0.49 -0.75 4.35 3.87 1pd5L1 LEU 208 HB2 -0.18 0.05 0.03 -0.04 1.64 1.50 1pd5L1 LEU 208 HB3 -0.10 0.19 0.15 -0.04 1.64 1.84 1pd5L1 LEU 208 HG -0.07 -0.04 -0.32 -0.04 1.64 1.17 1pd5L1 LEU 208 HD13 -0.46 -0.02 -0.06 -0.04 0.93 0.35 1pd5L1 LEU 208 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.82 1pd5L1 GLN 209 H -0.10 0.49 -0.08 -0.55 8.47 8.23 1pd5L1 GLN 209 HA -0.03 0.01 0.46 -0.75 4.36 4.05 1pd5L1 GLN 209 HB2 -0.01 -0.03 0.15 -0.04 2.15 2.22 1pd5L1 GLN 209 HB3 -0.04 0.10 0.21 -0.04 2.02 2.25 1pd5L1 GLN 209 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.37 1pd5L1 GLN 209 HG3 -0.01 0.03 -0.15 -0.04 2.39 2.23 1pd5L1 GLN 209 HE21 0.03 0.40 0.20 -0.04 6.97 7.56 1pd5L1 GLN 209 HE22 0.02 -0.03 0.12 -0.04 7.69 7.76 1pd5L1 GLN 210 H -0.12 0.57 -0.22 -0.55 8.47 8.15 1pd5L1 GLN 210 HA -0.01 -0.01 0.40 -0.75 4.36 3.97 1pd5L1 GLN 210 HB2 -0.15 0.31 0.18 -0.04 2.15 2.45 1pd5L1 GLN 210 HB3 -0.22 0.11 0.15 -0.04 2.02 2.02 1pd5L1 GLN 210 HG2 -0.02 -0.01 -0.03 -0.04 2.40 2.31 1pd5L1 GLN 210 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.31 1pd5L1 GLN 210 HE21 -0.06 -0.04 -0.07 -0.04 6.97 6.76 1pd5L1 GLN 210 HE22 -0.14 0.03 -0.03 -0.04 7.69 7.52 1pd5L1 TYR 211 H -0.11 0.66 -0.02 -0.55 8.29 8.27 1pd5L1 TYR 211 HA -0.04 0.01 0.27 -0.75 4.56 4.05 1pd5L1 TYR 211 HB2 -0.23 0.06 0.16 -0.04 3.06 3.02 1pd5L1 TYR 211 HB3 -0.22 -0.05 -0.01 -0.04 2.98 2.65 1pd5L1 TYR 211 HD2 -0.15 -0.03 -0.08 -0.04 7.15 6.86 1pd5L1 TYR 211 HE2 -0.09 -0.01 -0.10 -0.04 6.85 6.61 1pd5L1 CYS 212 H -0.06 0.66 -0.13 -0.55 8.50 8.42 1pd5L1 CYS 212 HA -0.15 0.00 0.50 -0.75 4.58 4.18 1pd5L1 CYS 212 HB2 -0.07 0.20 0.22 -0.04 2.97 3.28 1pd5L1 CYS 212 HB3 0.02 -0.07 -0.04 -0.04 2.97 2.84 1pd5L1 ASP 213 H 0.06 0.40 -0.36 -0.55 8.40 7.94 1pd5L1 ASP 213 HA 0.11 -0.04 0.71 -0.75 4.63 4.66 1pd5L1 ASP 213 HB2 0.05 0.13 0.14 -0.04 2.71 2.99 1pd5L1 ASP 213 HB3 0.05 -0.08 0.10 -0.04 2.70 2.73 1pd5L1 GLU 214 H 0.13 0.21 -0.24 -0.55 8.60 8.16 1pd5L1 GLU 214 HA 0.09 0.10 0.67 -0.75 4.29 4.40 1pd5L1 GLU 214 HB2 0.14 0.19 0.09 -0.04 2.09 2.47 1pd5L1 GLU 214 HB3 0.13 -0.06 -0.10 -0.04 1.99 1.92 1pd5L1 GLU 214 HG2 0.08 -0.05 0.02 -0.04 2.34 2.34 1pd5L1 GLU 214 HG3 0.07 -0.00 -0.02 -0.04 2.34 2.34 1pd5L1 TRP 215 H 0.31 0.38 -0.11 -0.55 7.97 8.00 1pd5L1 TRP 215 HA -0.03 0.00 0.08 -0.75 4.62 3.91 1pd5L1 TRP 215 HB2 0.00 0.14 0.11 -0.04 3.23 3.44 1pd5L1 TRP 215 HB3 0.06 -0.01 0.01 -0.04 3.23 3.25 1pd5L1 TRP 215 HD1 -0.07 0.01 0.03 -0.04 7.22 7.15 1pd5L1 TRP 215 HE1 -0.14 -0.09 0.03 -0.04 10.20 9.96 1pd5L1 TRP 215 HE3 0.13 0.03 -0.03 -0.04 7.59 7.67 1pd5L1 TRP 215 HZ2 -1.72 -0.07 -0.00 -0.04 7.44 5.61 1pd5L1 TRP 215 HZ3 -0.28 -0.01 -0.07 -0.04 7.13 6.72 1pd5L1 TRP 215 HH2 -0.96 -0.02 -0.01 -0.04 7.19 6.16