============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TRP 3 1.040 20.445 -18.669 25.840 -99.200 -91.000 TRP6 3 1.020 21.983 -19.895 27.154 -99.200 -91.000 PHE 5 1.000 24.567 -26.388 22.433 -99.200 -91.000 HIS 8 0.900 29.365 -17.285 21.770 -99.200 -91.000 PHE 13 1.000 39.312 -10.258 20.784 -99.200 -91.000 TYR 17 0.840 49.003 2.283 14.028 -99.200 -91.000 PHE 26 1.000 52.669 15.376 14.271 -99.200 -91.000 TYR 27 0.840 56.262 17.651 8.065 -99.200 -91.000 TYR 28 0.840 54.242 20.808 18.232 -99.200 -91.000 PHE 45 1.000 42.767 5.667 16.420 -99.200 -91.000 PHE 46 1.000 42.420 16.163 15.072 -99.200 -91.000 HIS 52 0.900 32.622 13.977 10.271 -99.200 -91.000 TYR 54 0.840 31.851 13.952 15.430 -99.200 -91.000 PHE 60 1.000 36.609 14.662 17.503 -99.200 -91.000 PHE 64 1.000 43.688 14.222 18.654 -99.200 -91.000 PHE 65 1.000 47.087 19.105 22.037 -99.200 -91.000 TRP 68 1.040 48.290 12.196 20.025 -99.200 -91.000 TRP6 68 1.020 49.086 14.091 18.874 -99.200 -91.000 PHE 88 1.000 47.264 15.967 13.842 -99.200 -91.000 TYR 94 0.840 49.195 5.832 4.221 -99.200 -91.000 PHE 95 1.000 45.822 7.050 7.616 -99.200 -91.000 TYR 124 0.840 35.834 -16.043 13.811 -99.200 -91.000 PHE 126 1.000 25.647 -17.583 9.560 -99.200 -91.000 HIS 132 0.900 16.044 -24.553 14.443 -99.200 -91.000 PHE 139 1.000 31.509 -11.175 12.165 -99.200 -91.000 PHE 147 1.000 31.202 8.875 22.521 -99.200 -91.000 HIS 153 0.900 28.497 12.571 24.919 -99.200 -91.000 HIS 185 0.900 45.761 -11.951 23.995 -99.200 -91.000 TRP 187 1.040 37.393 -16.536 26.098 -99.200 -91.000 TRP6 187 1.020 37.440 -15.304 24.098 -99.200 -91.000 HIS 192 0.900 29.026 -21.839 31.014 -99.200 -91.000 TRP 198 1.040 24.493 -10.568 27.721 -99.200 -91.000 TRP6 198 1.020 26.583 -11.312 28.535 -99.200 -91.000 TRP 202 1.040 33.462 -4.138 24.747 -99.200 -91.000 TRP6 202 1.020 32.389 -4.973 22.827 -99.200 -91.000 TYR 212 0.840 25.132 -6.269 27.004 -99.200 -91.000 TRP 227 1.040 3.881 -12.647 18.040 -99.200 -91.000 TRP6 227 1.020 4.019 -15.010 17.924 -99.200 -91.000 TYR 230 0.840 5.317 -4.127 16.049 -99.200 -91.000 TYR 247 0.840 -4.547 10.832 29.331 -99.200 -91.000 TRP 251 1.040 -5.330 15.746 31.850 -99.200 -91.000 TRP6 251 1.020 -6.312 15.864 29.684 -99.200 -91.000 TYR 266 0.840 -3.203 16.215 26.119 -99.200 -91.000 PHE 267 1.000 1.898 18.043 27.034 -99.200 -91.000 HIS 297 0.900 13.685 22.258 27.617 -99.200 -91.000 HIS 301 0.900 2.861 31.980 22.596 -99.200 -91.000 TYR 309 0.840 -7.594 27.809 26.504 -99.200 -91.000 PHE 313 1.000 4.877 20.545 23.702 -99.200 -91.000 PHE 315 1.000 11.414 18.530 23.423 -99.200 -91.000 TYR 323 0.840 7.805 17.824 19.319 -99.200 -91.000 TYR 324 0.840 8.348 25.952 16.896 -99.200 -91.000 PHE 334 1.000 -2.551 28.095 27.989 -99.200 -91.000 PHE 340 1.000 1.440 20.635 35.987 -99.200 -91.000 PHE 351 1.000 5.111 17.575 32.568 -99.200 -91.000 HIS 362 0.900 -1.173 6.064 36.638 -99.200 -91.000 PHE 375 1.000 0.024 5.558 26.084 -99.200 -91.000 TYR 378 0.840 -3.044 3.107 20.397 -99.200 -91.000 TYR 405 0.840 3.026 0.222 2.734 -99.200 -91.000 TRP 424 1.040 -2.884 -2.051 1.694 -99.200 -91.000 TRP6 424 1.020 -1.080 -1.751 0.210 -99.200 -91.000 TRP 428 1.040 -5.972 -3.750 -0.638 -99.200 -91.000 TRP6 428 1.020 -8.266 -4.120 -1.153 -99.200 -91.000 TYR 436 0.840 7.113 -5.474 4.991 -99.200 -91.000 PHE 444 1.000 9.262 -6.403 9.672 -99.200 -91.000 TRP 446 1.040 7.848 -11.763 13.352 -99.200 -91.000 TRP6 446 1.020 5.936 -10.565 14.033 -99.200 -91.000 TYR 455 0.840 -2.844 -7.961 12.236 -99.200 -91.000 PHE 457 1.000 -1.931 -2.161 16.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a31A1 ILE 215 HA -0.25 0.01 0.29 -0.75 4.18 3.47 1a31A1 ILE 215 HB -0.13 -0.04 -0.01 -0.04 1.89 1.67 1a31A1 ILE 215 HG12 -0.20 -0.03 -0.01 -0.04 1.49 1.21 1a31A1 ILE 215 HG13 -0.12 -0.02 0.02 -0.04 1.21 1.05 1a31A1 ILE 215 HG23 -0.27 -0.02 -0.03 -0.04 0.93 0.58 1a31A1 ILE 215 HD13 -0.12 -0.00 0.00 -0.04 0.88 0.72 1a31A1 LYS 216 H -0.48 0.67 0.29 -0.55 8.42 8.34 1a31A1 LYS 216 HA -0.07 0.19 0.90 -0.75 4.32 4.58 1a31A1 LYS 216 HB2 -0.32 0.11 -0.24 -0.04 1.87 1.38 1a31A1 LYS 216 HB3 0.09 -0.11 -0.10 -0.04 1.79 1.63 1a31A1 LYS 216 HG2 -0.19 0.02 -0.39 -0.04 1.46 0.86 1a31A1 LYS 216 HG3 -0.07 -0.13 -0.68 -0.04 1.46 0.53 1a31A1 LYS 216 HD2 -0.01 -0.09 -0.11 -0.04 1.69 1.44 1a31A1 LYS 216 HD3 -0.07 0.17 -0.26 -0.04 1.68 1.48 1a31A1 LYS 216 HE2 -0.07 0.08 -0.10 -0.04 2.99 2.86 1a31A1 LYS 216 HE3 -0.04 -0.06 -0.11 -0.04 2.99 2.73 1a31A1 TRP 217 H -0.56 0.32 0.20 -0.55 7.97 7.39 1a31A1 TRP 217 HA -0.00 0.07 0.34 -0.75 4.62 4.28 1a31A1 TRP 217 HB2 -0.00 -0.13 0.05 -0.04 3.23 3.11 1a31A1 TRP 217 HB3 -0.01 0.15 0.08 -0.04 3.23 3.41 1a31A1 TRP 217 HD1 -0.06 0.04 -0.33 -0.04 7.22 6.83 1a31A1 TRP 217 HE1 -0.18 0.27 -0.12 -0.04 10.20 10.13 1a31A1 TRP 217 HE3 -0.03 -0.10 -1.05 -0.04 7.59 6.37 1a31A1 TRP 217 HZ2 -0.21 0.10 -0.41 -0.04 7.44 6.88 1a31A1 TRP 217 HZ3 -0.06 -0.02 -0.19 -0.04 7.13 6.81 1a31A1 TRP 217 HH2 -0.07 0.04 -0.52 -0.04 7.19 6.60 1a31A1 LYS 218 H 0.39 0.01 0.19 -0.55 8.42 8.45 1a31A1 LYS 218 HA 0.19 0.22 0.92 -0.75 4.32 4.90 1a31A1 LYS 218 HB2 0.18 -0.08 0.16 -0.04 1.87 2.09 1a31A1 LYS 218 HB3 0.15 0.03 0.03 -0.04 1.79 1.96 1a31A1 LYS 218 HG2 0.08 -0.03 -0.38 -0.04 1.46 1.09 1a31A1 LYS 218 HG3 0.07 0.02 -0.04 -0.04 1.46 1.47 1a31A1 LYS 218 HD2 0.01 0.03 -0.05 -0.04 1.69 1.65 1a31A1 LYS 218 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.67 1a31A1 LYS 218 HE2 0.00 -0.02 0.04 -0.04 2.99 2.98 1a31A1 LYS 218 HE3 0.07 -0.04 0.19 -0.04 2.99 3.16 1a31A1 PHE 219 H 0.34 0.00 0.28 -0.55 8.34 8.41 1a31A1 PHE 219 HA 0.09 0.18 0.94 -0.75 4.62 5.08 1a31A1 PHE 219 HB2 0.04 0.03 -0.02 -0.04 3.15 3.16 1a31A1 PHE 219 HB3 0.01 -0.05 0.17 -0.04 3.06 3.14 1a31A1 PHE 219 HD2 -0.02 0.04 -0.13 -0.04 7.28 7.13 1a31A1 PHE 219 HE2 -0.04 0.08 -0.17 -0.04 7.38 7.22 1a31A1 PHE 219 HZ -0.04 0.01 -0.02 -0.04 7.32 7.23 1a31A1 LEU 220 H -0.99 0.13 0.11 -0.55 8.37 7.07 1a31A1 LEU 220 HA -0.59 0.32 0.76 -0.75 4.35 4.08 1a31A1 LEU 220 HB2 -1.79 0.05 -0.09 -0.04 1.64 -0.23 1a31A1 LEU 220 HB3 -1.65 -0.17 -0.00 -0.04 1.64 -0.22 1a31A1 LEU 220 HG -0.42 0.03 -0.18 -0.04 1.64 1.03 1a31A1 LEU 220 HD13 -0.38 0.03 -0.15 -0.04 0.93 0.39 1a31A1 LEU 220 HD23 -0.84 0.00 -0.27 -0.04 0.89 -0.26 1a31A1 GLU 221 H -0.39 0.91 0.34 -0.55 8.60 8.91 1a31A1 GLU 221 HA -0.36 0.21 1.05 -0.75 4.29 4.43 1a31A1 GLU 221 HB2 -0.57 -0.12 -0.02 -0.04 2.09 1.34 1a31A1 GLU 221 HB3 0.00 -0.01 0.18 -0.04 1.99 2.12 1a31A1 GLU 221 HG2 -0.06 0.12 -0.01 -0.04 2.34 2.35 1a31A1 GLU 221 HG3 -0.12 0.09 0.12 -0.04 2.34 2.39 1a31A1 HIS 222 H -0.43 0.37 0.26 -0.55 8.41 8.06 1a31A1 HIS 222 HA -0.04 0.16 0.80 -0.75 4.63 4.80 1a31A1 HIS 222 HB2 -0.02 0.01 0.08 -0.04 3.26 3.30 1a31A1 HIS 222 HB3 -0.09 -0.03 -0.11 -0.04 3.20 2.93 1a31A1 HIS 222 HD2 -0.24 -0.09 -0.11 -0.04 6.97 6.47 1a31A1 HIS 222 HE1 -0.14 -0.00 0.04 -0.04 7.75 7.60 1a31A1 LYS 223 H 0.15 0.24 0.20 -0.55 8.42 8.45 1a31A1 LYS 223 HA 0.05 0.14 0.57 -0.75 4.32 4.32 1a31A1 LYS 223 HB2 0.09 0.10 0.14 -0.04 1.87 2.16 1a31A1 LYS 223 HB3 -0.00 -0.02 0.16 -0.04 1.79 1.89 1a31A1 LYS 223 HG2 -0.01 -0.09 0.11 -0.04 1.46 1.43 1a31A1 LYS 223 HG3 -0.19 0.27 0.11 -0.04 1.46 1.61 1a31A1 LYS 223 HD2 -0.09 -0.02 0.02 -0.04 1.69 1.55 1a31A1 LYS 223 HD3 -0.02 -0.02 -0.11 -0.04 1.68 1.49 1a31A1 LYS 223 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.83 1a31A1 LYS 223 HE3 -0.10 0.11 0.04 -0.04 2.99 3.00 1a31A1 GLY 224 H 0.58 -0.05 -0.18 -0.55 8.43 8.22 1a31A1 GLY 224 HA2 0.12 -0.04 0.33 -0.51 4.01 3.91 1a31A1 GLY 224 HA3 0.22 0.20 0.68 -0.51 4.01 4.59 1a31A1 PRO 225 HA 0.06 0.24 0.45 -0.51 4.44 4.68 1a31A1 PRO 225 HB2 -0.46 0.00 -0.16 -0.04 2.28 1.63 1a31A1 PRO 225 HB3 -0.15 -0.05 -0.04 -0.04 2.02 1.74 1a31A1 PRO 225 HG2 -0.52 0.02 -0.14 -0.04 2.03 1.35 1a31A1 PRO 225 HG3 -0.35 -0.02 -0.06 -0.04 2.03 1.56 1a31A1 PRO 225 HD2 0.07 0.14 0.13 -0.04 3.68 3.97 1a31A1 PRO 225 HD3 -0.12 0.05 0.12 -0.04 3.65 3.66 1a31A1 VAL 226 H -0.07 0.59 0.33 -0.55 8.24 8.54 1a31A1 VAL 226 HA -0.15 0.14 0.79 -0.75 4.13 4.16 1a31A1 VAL 226 HB 0.03 -0.11 0.05 -0.04 2.12 2.05 1a31A1 VAL 226 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.81 1a31A1 VAL 226 HG23 -0.22 0.02 -0.10 -0.04 0.95 0.61 1a31A1 PHE 227 H 0.25 0.18 0.05 -0.55 8.34 8.27 1a31A1 PHE 227 HA -0.12 0.02 0.73 -0.75 4.62 4.50 1a31A1 PHE 227 HB2 -0.07 -0.00 0.04 -0.04 3.15 3.07 1a31A1 PHE 227 HB3 -0.10 0.08 -0.02 -0.04 3.06 2.98 1a31A1 PHE 227 HD2 -0.08 0.12 0.00 -0.04 7.28 7.28 1a31A1 PHE 227 HE2 0.10 0.03 -0.32 -0.04 7.38 7.15 1a31A1 PHE 227 HZ 0.37 -0.03 -0.02 -0.04 7.32 7.60 1a31A1 ALA 228 H 0.02 0.07 0.09 -0.55 8.40 8.03 1a31A1 ALA 228 HA -0.00 0.06 0.28 -0.75 4.34 3.93 1a31A1 ALA 228 HB3 0.00 0.02 0.04 -0.04 1.41 1.44 1a31A1 PRO 229 HA 0.04 0.08 0.42 -0.51 4.44 4.47 1a31A1 PRO 229 HB2 0.05 0.02 -0.06 -0.04 2.28 2.24 1a31A1 PRO 229 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 1a31A1 PRO 229 HG2 0.03 -0.00 0.05 -0.04 2.03 2.06 1a31A1 PRO 229 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1a31A1 PRO 229 HD2 0.03 0.07 0.14 -0.04 3.68 3.88 1a31A1 PRO 229 HD3 0.01 0.10 0.19 -0.04 3.65 3.90 1a31A1 PRO 230 HA 0.08 0.02 0.49 -0.51 4.44 4.52 1a31A1 PRO 230 HB2 0.03 0.03 -0.05 -0.04 2.28 2.25 1a31A1 PRO 230 HB3 0.04 -0.01 0.06 -0.04 2.02 2.07 1a31A1 PRO 230 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 1a31A1 PRO 230 HG3 0.02 0.09 0.06 -0.04 2.03 2.15 1a31A1 PRO 230 HD2 0.03 0.06 0.18 -0.04 3.68 3.90 1a31A1 PRO 230 HD3 0.03 0.15 0.23 -0.04 3.65 4.01 1a31A1 TYR 231 H 0.19 0.05 0.12 -0.55 8.29 8.10 1a31A1 TYR 231 HA 0.04 0.04 0.25 -0.75 4.56 4.14 1a31A1 TYR 231 HB2 0.03 0.02 0.08 -0.04 3.06 3.16 1a31A1 TYR 231 HB3 0.02 -0.04 0.09 -0.04 2.98 3.00 1a31A1 TYR 231 HD2 0.00 -0.01 -0.07 -0.04 7.15 7.04 1a31A1 TYR 231 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.74 1a31A1 GLU 232 H -0.32 0.13 0.11 -0.55 8.60 7.98 1a31A1 GLU 232 HA -0.24 0.18 0.82 -0.75 4.29 4.30 1a31A1 GLU 232 HB2 -0.07 -0.07 0.14 -0.04 2.09 2.05 1a31A1 GLU 232 HB3 -0.08 0.04 -0.02 -0.04 1.99 1.89 1a31A1 GLU 232 HG2 -0.03 0.14 -0.06 -0.04 2.34 2.35 1a31A1 GLU 232 HG3 -0.00 -0.06 -0.01 -0.04 2.34 2.23 1a31A1 PRO 233 HA -0.28 -0.05 0.38 -0.51 4.44 3.98 1a31A1 PRO 233 HB2 -0.07 0.05 -0.01 -0.04 2.28 2.21 1a31A1 PRO 233 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 1a31A1 PRO 233 HG2 -0.05 0.01 0.06 -0.04 2.03 2.01 1a31A1 PRO 233 HG3 -0.07 0.00 0.02 -0.04 2.03 1.94 1a31A1 PRO 233 HD2 -0.13 0.07 0.17 -0.04 3.68 3.75 1a31A1 PRO 233 HD3 -0.21 0.38 0.24 -0.04 3.65 4.01 1a31A1 LEU 234 H 0.05 0.01 0.13 -0.55 8.37 8.01 1a31A1 LEU 234 HA -0.13 0.07 0.33 -0.75 4.35 3.87 1a31A1 LEU 234 HB2 -0.01 -0.06 0.08 -0.04 1.64 1.62 1a31A1 LEU 234 HB3 -0.16 0.15 0.07 -0.04 1.64 1.67 1a31A1 LEU 234 HG 0.19 -0.03 0.05 -0.04 1.64 1.81 1a31A1 LEU 234 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 1a31A1 LEU 234 HD23 -0.09 -0.00 0.02 -0.04 0.89 0.78 1a31A1 PRO 235 HA -0.08 0.11 0.55 -0.51 4.44 4.51 1a31A1 PRO 235 HB2 -0.21 -0.16 -0.00 -0.04 2.28 1.87 1a31A1 PRO 235 HB3 -0.09 0.02 0.11 -0.04 2.02 2.02 1a31A1 PRO 235 HG2 -0.39 0.02 0.06 -0.04 2.03 1.69 1a31A1 PRO 235 HG3 -0.11 0.12 0.06 -0.04 2.03 2.06 1a31A1 PRO 235 HD2 -0.78 0.04 0.20 -0.04 3.68 3.10 1a31A1 PRO 235 HD3 -0.46 0.19 0.18 -0.04 3.65 3.52 1a31A1 GLU 236 H -0.05 0.12 0.15 -0.55 8.60 8.28 1a31A1 GLU 236 HA -0.03 0.14 0.26 -0.75 4.29 3.90 1a31A1 GLU 236 HB2 -0.02 -0.09 0.09 -0.04 2.09 2.03 1a31A1 GLU 236 HB3 -0.02 0.03 -0.12 -0.04 1.99 1.84 1a31A1 GLU 236 HG2 -0.02 -0.00 0.08 -0.04 2.34 2.36 1a31A1 GLU 236 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 1a31A1 ASN 237 H -0.04 0.03 -0.12 -0.55 8.53 7.84 1a31A1 ASN 237 HA -0.01 0.07 0.44 -0.75 4.76 4.51 1a31A1 ASN 237 HB2 -0.00 0.02 0.02 -0.04 2.88 2.88 1a31A1 ASN 237 HB3 -0.01 -0.01 0.07 -0.04 2.79 2.80 1a31A1 ASN 237 HD21 0.00 0.02 -0.05 -0.04 7.03 6.96 1a31A1 ASN 237 HD22 0.00 0.01 -0.08 -0.04 7.74 7.63 1a31A1 VAL 238 H -0.12 0.16 -0.57 -0.55 8.24 7.17 1a31A1 VAL 238 HA -0.05 -0.01 0.39 -0.75 4.13 3.70 1a31A1 VAL 238 HB -0.27 0.15 0.11 -0.04 2.12 2.06 1a31A1 VAL 238 HG13 -0.20 -0.00 -0.22 -0.04 0.97 0.51 1a31A1 VAL 238 HG23 -0.52 -0.04 -0.02 -0.04 0.95 0.34 1a31A1 LYS 239 H 0.07 0.10 0.19 -0.55 8.42 8.23 1a31A1 LYS 239 HA 0.01 0.25 1.03 -0.75 4.32 4.86 1a31A1 LYS 239 HB2 0.02 -0.03 -0.02 -0.04 1.87 1.80 1a31A1 LYS 239 HB3 -0.26 -0.08 -0.01 -0.04 1.79 1.40 1a31A1 LYS 239 HG2 -0.04 0.03 -0.19 -0.04 1.46 1.22 1a31A1 LYS 239 HG3 -0.00 0.15 -0.59 -0.04 1.46 0.98 1a31A1 LYS 239 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.65 1a31A1 LYS 239 HD3 -0.04 -0.09 -0.05 -0.04 1.68 1.45 1a31A1 LYS 239 HE2 0.01 0.05 -0.02 -0.04 2.99 2.98 1a31A1 LYS 239 HE3 0.02 -0.08 -0.04 -0.04 2.99 2.85 1a31A1 PHE 240 H 0.01 0.22 0.20 -0.55 8.34 8.21 1a31A1 PHE 240 HA 0.05 0.15 0.94 -0.75 4.62 5.00 1a31A1 PHE 240 HB2 0.09 -0.03 0.01 -0.04 3.15 3.18 1a31A1 PHE 240 HB3 0.01 0.11 0.19 -0.04 3.06 3.33 1a31A1 PHE 240 HD2 0.01 0.06 -0.07 -0.04 7.28 7.23 1a31A1 PHE 240 HE2 -0.34 -0.05 -0.18 -0.04 7.38 6.76 1a31A1 PHE 240 HZ 0.32 -0.02 -0.08 -0.04 7.32 7.49 1a31A1 TYR 241 H -0.35 0.32 0.33 -0.55 8.29 8.04 1a31A1 TYR 241 HA -0.25 0.37 1.17 -0.75 4.56 5.10 1a31A1 TYR 241 HB2 -0.22 -0.13 0.10 -0.04 3.06 2.77 1a31A1 TYR 241 HB3 -0.16 0.06 -0.19 -0.04 2.98 2.65 1a31A1 TYR 241 HD2 -0.07 0.11 -0.23 -0.04 7.15 6.93 1a31A1 TYR 241 HE2 -0.00 0.02 -0.11 -0.04 6.85 6.71 1a31A1 TYR 242 H -0.05 0.70 0.10 -0.55 8.29 8.49 1a31A1 TYR 242 HA -0.20 0.27 0.88 -0.75 4.56 4.76 1a31A1 TYR 242 HB2 -0.00 -0.02 -0.13 -0.04 3.06 2.87 1a31A1 TYR 242 HB3 0.00 0.01 -0.02 -0.04 2.98 2.94 1a31A1 TYR 242 HD2 0.06 0.02 -0.19 -0.04 7.15 7.00 1a31A1 TYR 242 HE2 0.10 0.23 -0.05 -0.04 6.85 7.10 1a31A1 ASP 243 H -0.47 0.52 0.17 -0.55 8.40 8.07 1a31A1 ASP 243 HA -0.26 0.05 0.38 -0.75 4.63 4.04 1a31A1 ASP 243 HB2 -0.71 -0.02 -0.11 -0.04 2.71 1.83 1a31A1 ASP 243 HB3 -0.19 0.08 0.16 -0.04 2.70 2.70 1a31A1 GLY 244 H -0.09 0.11 -0.31 -0.55 8.43 7.60 1a31A1 GLY 244 HA2 -0.04 -0.03 0.27 -0.51 4.01 3.70 1a31A1 GLY 244 HA3 -0.03 0.09 0.38 -0.51 4.01 3.94 1a31A1 LYS 245 H -0.00 0.52 -0.69 -0.55 8.42 7.69 1a31A1 LYS 245 HA 0.07 0.02 0.60 -0.75 4.32 4.26 1a31A1 LYS 245 HB2 0.04 0.22 0.16 -0.04 1.87 2.25 1a31A1 LYS 245 HB3 0.04 0.16 0.08 -0.04 1.79 2.03 1a31A1 LYS 245 HG2 0.03 -0.06 0.09 -0.04 1.46 1.48 1a31A1 LYS 245 HG3 0.02 0.04 0.08 -0.04 1.46 1.56 1a31A1 LYS 245 HD2 0.05 0.00 0.04 -0.04 1.69 1.74 1a31A1 LYS 245 HD3 0.03 0.01 0.07 -0.04 1.68 1.74 1a31A1 LYS 245 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 1a31A1 LYS 245 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1a31A1 VAL 246 H 0.02 0.06 0.20 -0.55 8.24 7.98 1a31A1 VAL 246 HA -0.58 0.15 0.59 -0.75 4.13 3.53 1a31A1 VAL 246 HB -0.05 -0.03 0.05 -0.04 2.12 2.05 1a31A1 VAL 246 HG13 -0.19 -0.01 -0.01 -0.04 0.97 0.72 1a31A1 VAL 246 HG23 0.03 0.01 0.01 -0.04 0.95 0.96 1a31A1 MET 247 H -0.13 0.27 0.19 -0.55 8.47 8.26 1a31A1 MET 247 HA 0.04 0.01 0.48 -0.75 4.52 4.30 1a31A1 MET 247 HB2 0.11 0.16 -0.27 -0.04 2.15 2.11 1a31A1 MET 247 HB3 0.34 0.00 -0.12 -0.04 2.03 2.21 1a31A1 MET 247 HG2 0.17 -0.07 -0.45 -0.04 2.63 2.23 1a31A1 MET 247 HG3 0.08 0.00 -0.11 -0.04 2.56 2.49 1a31A1 MET 247 HE3 0.16 0.02 -0.09 -0.04 2.10 2.14 1a31A1 LYS 248 H 0.03 0.15 0.08 -0.55 8.42 8.13 1a31A1 LYS 248 HA 0.05 0.10 0.55 -0.75 4.32 4.26 1a31A1 LYS 248 HB2 0.01 0.00 0.07 -0.04 1.87 1.91 1a31A1 LYS 248 HB3 0.01 -0.03 0.13 -0.04 1.79 1.86 1a31A1 LYS 248 HG2 0.02 0.08 -0.31 -0.04 1.46 1.20 1a31A1 LYS 248 HG3 0.02 0.04 -0.01 -0.04 1.46 1.47 1a31A1 LYS 248 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1a31A1 LYS 248 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 1a31A1 LYS 248 HE2 0.01 0.00 -0.07 -0.04 2.99 2.90 1a31A1 LYS 248 HE3 0.01 0.06 -0.05 -0.04 2.99 2.96 1a31A1 LEU 249 H 0.05 0.17 0.20 -0.55 8.37 8.25 1a31A1 LEU 249 HA 0.00 0.02 0.45 -0.75 4.35 4.07 1a31A1 LEU 249 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 1a31A1 LEU 249 HB3 0.04 -0.01 -0.20 -0.04 1.64 1.42 1a31A1 LEU 249 HG -0.07 0.13 0.01 -0.04 1.64 1.67 1a31A1 LEU 249 HD13 -0.30 0.02 -0.09 -0.04 0.93 0.52 1a31A1 LEU 249 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.62 1a31A1 SER 250 H -0.02 0.05 0.17 -0.55 8.46 8.11 1a31A1 SER 250 HA 0.00 0.16 0.43 -0.75 4.49 4.33 1a31A1 SER 250 HB2 -0.02 0.03 0.13 -0.04 3.95 4.05 1a31A1 SER 250 HB3 -0.03 0.05 0.19 -0.04 3.93 4.10 1a31A1 PRO 251 HA 0.11 0.10 0.41 -0.51 4.44 4.55 1a31A1 PRO 251 HB2 0.09 0.08 0.01 -0.04 2.28 2.41 1a31A1 PRO 251 HB3 0.09 0.09 0.14 -0.04 2.02 2.29 1a31A1 PRO 251 HG2 0.02 -0.07 0.13 -0.04 2.03 2.07 1a31A1 PRO 251 HG3 0.03 0.11 0.11 -0.04 2.03 2.24 1a31A1 PRO 251 HD2 0.01 0.04 0.27 -0.04 3.68 3.96 1a31A1 PRO 251 HD3 0.03 0.20 0.23 -0.04 3.65 4.07 1a31A1 LYS 252 H -0.00 0.12 -0.17 -0.55 8.42 7.81 1a31A1 LYS 252 HA -0.08 0.10 0.48 -0.75 4.32 4.07 1a31A1 LYS 252 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.93 1a31A1 LYS 252 HB3 -0.02 0.08 0.12 -0.04 1.79 1.93 1a31A1 LYS 252 HG2 -0.01 0.12 0.04 -0.04 1.46 1.56 1a31A1 LYS 252 HG3 -0.00 -0.04 -0.09 -0.04 1.46 1.29 1a31A1 LYS 252 HD2 -0.02 -0.04 0.05 -0.04 1.69 1.63 1a31A1 LYS 252 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1a31A1 LYS 252 HE2 0.01 0.06 -0.00 -0.04 2.99 3.02 1a31A1 LYS 252 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1a31A1 ALA 253 H 0.00 0.03 -0.18 -0.55 8.40 7.71 1a31A1 ALA 253 HA 0.26 0.12 0.25 -0.75 4.34 4.22 1a31A1 ALA 253 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.36 1a31A1 GLU 254 H 0.03 0.66 -0.48 -0.55 8.60 8.26 1a31A1 GLU 254 HA 0.05 -0.01 0.43 -0.75 4.29 4.00 1a31A1 GLU 254 HB2 0.06 0.10 -0.16 -0.04 2.09 2.05 1a31A1 GLU 254 HB3 0.07 0.13 0.08 -0.04 1.99 2.22 1a31A1 GLU 254 HG2 0.19 -0.01 -0.24 -0.04 2.34 2.24 1a31A1 GLU 254 HG3 0.10 -0.05 0.00 -0.04 2.34 2.34 1a31A1 GLU 255 H -0.30 0.62 -0.05 -0.55 8.60 8.32 1a31A1 GLU 255 HA -0.97 0.00 0.35 -0.75 4.29 2.91 1a31A1 GLU 255 HB2 -1.30 0.05 0.14 -0.04 2.09 0.93 1a31A1 GLU 255 HB3 -0.49 0.10 0.20 -0.04 1.99 1.76 1a31A1 GLU 255 HG2 -0.89 0.00 -0.20 -0.04 2.34 1.22 1a31A1 GLU 255 HG3 -1.15 -0.03 0.01 -0.04 2.34 1.13 1a31A1 VAL 256 H -0.22 0.54 -0.19 -0.55 8.24 7.82 1a31A1 VAL 256 HA -0.22 0.02 0.31 -0.75 4.13 3.49 1a31A1 VAL 256 HB 0.15 0.08 0.06 -0.04 2.12 2.38 1a31A1 VAL 256 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.94 1a31A1 VAL 256 HG23 0.09 0.08 0.00 -0.04 0.95 1.08 1a31A1 ALA 257 H -0.23 0.44 -0.33 -0.55 8.40 7.73 1a31A1 ALA 257 HA -0.57 -0.00 0.38 -0.75 4.34 3.39 1a31A1 ALA 257 HB3 -0.18 0.03 0.09 -0.04 1.41 1.31 1a31A1 THR 258 H -0.22 0.57 -0.23 -0.55 8.28 7.85 1a31A1 THR 258 HA 0.20 -0.05 0.37 -0.75 4.39 4.16 1a31A1 THR 258 HB 0.06 -0.06 0.04 -0.04 4.32 4.32 1a31A1 THR 258 HG23 0.28 0.08 -0.00 -0.04 1.22 1.55 1a31A1 PHE 259 H -0.32 0.42 -0.35 -0.55 8.34 7.54 1a31A1 PHE 259 HA -0.13 0.02 0.31 -0.75 4.62 4.06 1a31A1 PHE 259 HB2 -0.03 0.30 0.16 -0.04 3.15 3.54 1a31A1 PHE 259 HB3 -0.04 -0.13 -0.02 -0.04 3.06 2.83 1a31A1 PHE 259 HD2 -0.06 -0.03 -0.05 -0.04 7.28 7.10 1a31A1 PHE 259 HE2 -0.05 -0.01 -0.13 -0.04 7.38 7.15 1a31A1 PHE 259 HZ -0.06 -0.03 -0.19 -0.04 7.32 7.00 1a31A1 PHE 260 H -0.03 0.37 -0.17 -0.55 8.34 7.95 1a31A1 PHE 260 HA -0.34 0.02 0.33 -0.75 4.62 3.87 1a31A1 PHE 260 HB2 -1.55 0.03 0.05 -0.04 3.15 1.65 1a31A1 PHE 260 HB3 -1.17 0.08 0.07 -0.04 3.06 1.99 1a31A1 PHE 260 HD2 -1.30 -0.01 -0.14 -0.04 7.28 5.79 1a31A1 PHE 260 HE2 0.03 -0.01 -0.08 -0.04 7.38 7.27 1a31A1 PHE 260 HZ 0.01 0.08 -0.00 -0.04 7.32 7.37 1a31A1 ALA 261 H -0.13 0.68 -0.14 -0.55 8.40 8.26 1a31A1 ALA 261 HA -0.00 -0.05 0.43 -0.75 4.34 3.96 1a31A1 ALA 261 HB3 0.28 -0.00 0.07 -0.04 1.41 1.71 1a31A1 LYS 262 H -0.06 0.83 -0.10 -0.55 8.42 8.53 1a31A1 LYS 262 HA 0.04 -0.02 0.30 -0.75 4.32 3.88 1a31A1 LYS 262 HB2 -0.13 0.14 0.06 -0.04 1.87 1.90 1a31A1 LYS 262 HB3 -0.12 -0.07 0.11 -0.04 1.79 1.66 1a31A1 LYS 262 HG2 -0.57 -0.10 0.02 -0.04 1.46 0.78 1a31A1 LYS 262 HG3 -0.55 0.17 0.04 -0.04 1.46 1.08 1a31A1 LYS 262 HD2 -0.21 0.03 -0.06 -0.04 1.69 1.41 1a31A1 LYS 262 HD3 -0.26 -0.03 -0.01 -0.04 1.68 1.34 1a31A1 LYS 262 HE2 -1.65 -0.05 -0.02 -0.04 2.99 1.23 1a31A1 LYS 262 HE3 -0.66 -0.01 -0.07 -0.04 2.99 2.21 1a31A1 MET 263 H -0.23 0.46 -0.76 -0.55 8.47 7.39 1a31A1 MET 263 HA -0.12 0.17 1.04 -0.75 4.52 4.86 1a31A1 MET 263 HB2 -0.34 0.15 0.08 -0.04 2.15 2.00 1a31A1 MET 263 HB3 -0.30 -0.17 0.15 -0.04 2.03 1.67 1a31A1 MET 263 HG2 -0.22 -0.04 -0.05 -0.04 2.63 2.28 1a31A1 MET 263 HG3 -0.15 0.07 -0.25 -0.04 2.56 2.18 1a31A1 MET 263 HE3 -0.50 -0.03 -0.06 -0.04 2.10 1.48 1a31A1 LEU 264 H -0.17 0.52 -0.05 -0.55 8.37 8.13 1a31A1 LEU 264 HA -0.25 0.08 0.45 -0.75 4.35 3.87 1a31A1 LEU 264 HB2 -0.02 0.06 0.07 -0.04 1.64 1.71 1a31A1 LEU 264 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.59 1a31A1 LEU 264 HG -0.16 0.18 0.14 -0.04 1.64 1.76 1a31A1 LEU 264 HD13 0.23 -0.05 -0.07 -0.04 0.93 1.01 1a31A1 LEU 264 HD23 -0.14 -0.02 -0.02 -0.04 0.89 0.67 1a31A1 ASP 265 H -0.05 0.15 -0.45 -0.55 8.40 7.50 1a31A1 ASP 265 HA -0.03 0.12 0.63 -0.75 4.63 4.60 1a31A1 ASP 265 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.74 1a31A1 ASP 265 HB3 0.00 -0.01 0.02 -0.04 2.70 2.67 1a31A1 HIS 266 H -0.03 0.54 -0.43 -0.55 8.41 7.94 1a31A1 HIS 266 HA -0.09 0.17 0.96 -0.75 4.63 4.91 1a31A1 HIS 266 HB2 -0.10 0.02 -0.01 -0.04 3.26 3.13 1a31A1 HIS 266 HB3 -0.15 0.06 0.12 -0.04 3.20 3.19 1a31A1 HIS 266 HD2 -0.05 0.06 0.00 -0.04 6.97 6.94 1a31A1 HIS 266 HE1 -0.22 0.03 0.01 -0.04 7.75 7.52 1a31A1 GLU 267 H -0.52 0.19 0.13 -0.55 8.60 7.86 1a31A1 GLU 267 HA -0.12 0.10 0.23 -0.75 4.29 3.74 1a31A1 TYR 268 H 0.37 0.08 -0.36 -0.55 8.29 7.84 1a31A1 TYR 268 HA -0.26 0.03 0.42 -0.75 4.56 3.99 1a31A1 TYR 268 HB2 -0.50 0.02 0.05 -0.04 3.06 2.59 1a31A1 TYR 268 HB3 -1.62 0.04 -0.07 -0.04 2.98 1.30 1a31A1 TYR 268 HD2 -0.47 -0.02 0.03 -0.04 7.15 6.64 1a31A1 TYR 268 HE2 -0.07 0.08 0.01 -0.04 6.85 6.83 1a31A1 THR 269 H -0.20 0.50 -0.25 -0.55 8.28 7.79 1a31A1 THR 269 HA -0.05 0.01 0.21 -0.75 4.39 3.80 1a31A1 THR 269 HB -0.18 -0.06 0.07 -0.04 4.32 4.10 1a31A1 THR 269 HG23 -0.86 -0.03 -0.15 -0.04 1.22 0.13 1a31A1 THR 270 H -0.04 0.60 -0.49 -0.55 8.28 7.80 1a31A1 THR 270 HA 0.06 0.13 0.70 -0.75 4.39 4.53 1a31A1 THR 270 HB 0.01 -0.06 0.11 -0.04 4.32 4.34 1a31A1 THR 270 HG23 -0.03 0.00 -0.11 -0.04 1.22 1.05 1a31A1 LYS 271 H 0.07 0.49 -0.07 -0.55 8.42 8.36 1a31A1 LYS 271 HA 0.08 0.08 0.65 -0.75 4.32 4.38 1a31A1 LYS 271 HB2 0.24 0.05 0.19 -0.04 1.87 2.31 1a31A1 LYS 271 HB3 0.16 -0.12 0.09 -0.04 1.79 1.88 1a31A1 LYS 271 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 1a31A1 LYS 271 HG3 -0.03 0.20 0.06 -0.04 1.46 1.65 1a31A1 LYS 271 HD2 0.08 -0.01 0.07 -0.04 1.69 1.79 1a31A1 LYS 271 HD3 0.08 -0.00 0.03 -0.04 1.68 1.75 1a31A1 LYS 271 HE2 -0.13 -0.01 -0.05 -0.04 2.99 2.76 1a31A1 LYS 271 HE3 -0.38 -0.07 -0.15 -0.04 2.99 2.35 1a31A1 GLU 272 H 0.11 0.19 0.19 -0.55 8.60 8.54 1a31A1 GLU 272 HA 0.15 0.12 0.48 -0.75 4.29 4.29 1a31A1 GLU 272 HB2 0.09 -0.01 0.16 -0.04 2.09 2.30 1a31A1 GLU 272 HB3 0.10 0.03 -0.00 -0.04 1.99 2.07 1a31A1 GLU 272 HG2 0.08 0.07 0.05 -0.04 2.34 2.49 1a31A1 GLU 272 HG3 0.07 0.01 0.04 -0.04 2.34 2.42 1a31A1 ILE 273 H 0.16 0.08 -0.09 -0.55 8.25 7.85 1a31A1 ILE 273 HA 0.14 0.08 0.33 -0.75 4.18 3.98 1a31A1 ILE 273 HB 0.21 -0.06 0.00 -0.04 1.89 2.01 1a31A1 ILE 273 HG12 0.12 -0.13 0.05 -0.04 1.49 1.50 1a31A1 ILE 273 HG13 0.13 0.06 -0.07 -0.04 1.21 1.30 1a31A1 ILE 273 HG23 0.16 0.08 -0.15 -0.04 0.93 0.98 1a31A1 ILE 273 HD13 0.10 0.01 -0.02 -0.04 0.88 0.93 1a31A1 PHE 274 H 0.36 0.01 -0.35 -0.55 8.34 7.81 1a31A1 PHE 274 HA 0.19 0.22 0.12 -0.75 4.62 4.39 1a31A1 PHE 274 HB2 0.23 -0.08 0.03 -0.04 3.15 3.29 1a31A1 PHE 274 HB3 0.20 0.21 0.07 -0.04 3.06 3.50 1a31A1 PHE 274 HD2 0.19 0.01 -0.26 -0.04 7.28 7.17 1a31A1 PHE 274 HE2 -0.24 0.04 -0.17 -0.04 7.38 6.96 1a31A1 PHE 274 HZ -0.18 0.02 -0.15 -0.04 7.32 6.96 1a31A1 ARG 275 H 0.40 0.59 -0.12 -0.55 8.46 8.78 1a31A1 ARG 275 HA 0.44 0.00 0.33 -0.75 4.34 4.35 1a31A1 ARG 275 HB2 0.21 0.00 0.09 -0.04 1.90 2.15 1a31A1 ARG 275 HB3 0.21 -0.09 0.02 -0.04 1.80 1.90 1a31A1 ARG 275 HG2 0.45 -0.02 0.01 -0.04 1.67 2.07 1a31A1 ARG 275 HG3 0.31 0.48 -0.02 -0.04 1.67 2.41 1a31A1 ARG 275 HD2 0.19 0.19 -0.07 -0.04 3.22 3.48 1a31A1 ARG 275 HD3 0.16 -0.11 -0.17 -0.04 3.22 3.06 1a31A1 LYS 276 H 0.19 0.60 -0.25 -0.55 8.42 8.40 1a31A1 LYS 276 HA 0.21 -0.04 0.46 -0.75 4.32 4.20 1a31A1 LYS 276 HB2 0.13 0.14 0.16 -0.04 1.87 2.27 1a31A1 LYS 276 HB3 0.12 -0.04 -0.00 -0.04 1.79 1.82 1a31A1 LYS 276 HG2 0.13 -0.04 0.05 -0.04 1.46 1.55 1a31A1 LYS 276 HG3 0.11 -0.03 0.00 -0.04 1.46 1.50 1a31A1 LYS 276 HD2 0.12 0.01 0.01 -0.04 1.69 1.79 1a31A1 LYS 276 HD3 0.14 -0.05 0.01 -0.04 1.68 1.75 1a31A1 LYS 276 HE2 0.08 -0.04 0.00 -0.04 2.99 3.00 1a31A1 LYS 276 HE3 0.08 0.01 -0.00 -0.04 2.99 3.03 1a31A1 ASN 277 H 0.11 0.72 -0.00 -0.55 8.53 8.81 1a31A1 ASN 277 HA 0.04 -0.04 0.36 -0.75 4.76 4.37 1a31A1 ASN 277 HB2 -0.01 0.23 0.16 -0.04 2.88 3.21 1a31A1 ASN 277 HB3 -0.01 -0.15 -0.26 -0.04 2.79 2.33 1a31A1 ASN 277 HD21 0.11 0.42 -0.09 -0.04 7.03 7.43 1a31A1 ASN 277 HD22 0.10 0.39 -0.45 -0.04 7.74 7.74 1a31A1 PHE 278 H 0.10 0.72 -0.21 -0.55 8.34 8.40 1a31A1 PHE 278 HA -0.07 0.15 0.39 -0.75 4.62 4.34 1a31A1 PHE 278 HB2 -0.22 -0.01 0.06 -0.04 3.15 2.94 1a31A1 PHE 278 HB3 -0.03 0.11 0.09 -0.04 3.06 3.20 1a31A1 PHE 278 HD2 -0.12 0.06 -0.06 -0.04 7.28 7.13 1a31A1 PHE 278 HE2 -0.40 0.03 -0.13 -0.04 7.38 6.84 1a31A1 PHE 278 HZ -1.43 -0.05 -0.09 -0.04 7.32 5.71 1a31A1 PHE 279 H 0.32 0.71 -0.05 -0.55 8.34 8.77 1a31A1 PHE 279 HA -0.24 -0.05 0.42 -0.75 4.62 3.99 1a31A1 PHE 279 HB2 0.16 0.19 0.19 -0.04 3.15 3.64 1a31A1 PHE 279 HB3 0.06 0.04 0.15 -0.04 3.06 3.26 1a31A1 PHE 279 HD2 0.22 0.03 -0.03 -0.04 7.28 7.46 1a31A1 PHE 279 HE2 0.23 0.12 -0.24 -0.04 7.38 7.45 1a31A1 PHE 279 HZ 0.08 -0.12 -0.71 -0.04 7.32 6.52 1a31A1 LYS 280 H 0.07 0.73 -0.07 -0.55 8.42 8.59 1a31A1 LYS 280 HA -0.16 -0.00 0.37 -0.75 4.32 3.77 1a31A1 LYS 280 HB2 0.01 -0.03 0.09 -0.04 1.87 1.91 1a31A1 LYS 280 HB3 -0.00 0.14 0.14 -0.04 1.79 2.02 1a31A1 LYS 280 HG2 -0.06 -0.02 -0.28 -0.04 1.46 1.06 1a31A1 LYS 280 HG3 -0.04 -0.04 -0.00 -0.04 1.46 1.33 1a31A1 LYS 280 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 1a31A1 LYS 280 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 1a31A1 LYS 280 HE2 -0.03 -0.04 -0.06 -0.04 2.99 2.82 1a31A1 LYS 280 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1a31A1 ASP 281 H -0.08 0.59 -0.10 -0.55 8.40 8.27 1a31A1 ASP 281 HA -0.06 0.00 0.44 -0.75 4.63 4.25 1a31A1 ASP 281 HB2 -0.05 0.23 0.22 -0.04 2.71 3.07 1a31A1 ASP 281 HB3 -0.02 -0.07 0.04 -0.04 2.70 2.61 1a31A1 TRP 282 H -0.19 0.74 -0.18 -0.55 7.97 7.79 1a31A1 TRP 282 HA -0.25 -0.05 0.34 -0.75 4.62 3.91 1a31A1 TRP 282 HB2 -1.10 0.07 0.05 -0.04 3.23 2.21 1a31A1 TRP 282 HB3 -0.66 0.14 0.14 -0.04 3.23 2.81 1a31A1 TRP 282 HD1 -0.15 -0.04 0.04 -0.04 7.22 7.03 1a31A1 TRP 282 HE1 -0.11 0.32 0.16 -0.04 10.20 10.52 1a31A1 TRP 282 HE3 0.00 0.05 -0.06 -0.04 7.59 7.55 1a31A1 TRP 282 HZ2 -0.28 -0.04 -0.07 -0.04 7.44 7.01 1a31A1 TRP 282 HZ3 0.57 -0.03 -0.07 -0.04 7.13 7.56 1a31A1 TRP 282 HH2 0.03 -0.04 -0.08 -0.04 7.19 7.07 1a31A1 ARG 283 H -0.34 0.59 -0.15 -0.55 8.46 8.01 1a31A1 ARG 283 HA -0.58 -0.07 0.37 -0.75 4.34 3.31 1a31A1 ARG 283 HB2 -0.34 0.20 0.17 -0.04 1.90 1.89 1a31A1 ARG 283 HB3 -0.33 -0.07 0.00 -0.04 1.80 1.37 1a31A1 ARG 283 HG2 -0.66 -0.03 0.02 -0.04 1.67 0.96 1a31A1 ARG 283 HG3 -0.88 0.09 0.05 -0.04 1.67 0.89 1a31A1 ARG 283 HD2 -0.99 -0.07 -0.08 -0.04 3.22 2.03 1a31A1 ARG 283 HD3 -0.38 -0.04 -0.01 -0.04 3.22 2.75 1a31A1 LYS 284 H -0.16 0.42 -0.26 -0.55 8.42 7.87 1a31A1 LYS 284 HA -0.12 0.01 0.40 -0.75 4.32 3.85 1a31A1 LYS 284 HB2 -0.06 0.12 0.06 -0.04 1.87 1.95 1a31A1 LYS 284 HB3 -0.06 -0.08 0.12 -0.04 1.79 1.73 1a31A1 LYS 284 HG2 -0.08 -0.06 0.04 -0.04 1.46 1.31 1a31A1 LYS 284 HG3 -0.09 0.27 0.11 -0.04 1.46 1.70 1a31A1 LYS 284 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.63 1a31A1 LYS 284 HD3 -0.05 -0.05 0.02 -0.04 1.68 1.56 1a31A1 LYS 284 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.83 1a31A1 LYS 284 HE3 -0.05 0.02 -0.17 -0.04 2.99 2.75 1a31A1 GLU 285 H -0.14 0.45 -0.57 -0.55 8.60 7.80 1a31A1 GLU 285 HA -0.06 0.14 0.85 -0.75 4.29 4.47 1a31A1 GLU 285 HB2 0.03 0.11 -0.01 -0.04 2.09 2.18 1a31A1 GLU 285 HB3 -0.00 -0.19 0.01 -0.04 1.99 1.77 1a31A1 GLU 285 HG2 0.00 0.25 -0.05 -0.04 2.34 2.51 1a31A1 GLU 285 HG3 0.05 -0.08 -0.06 -0.04 2.34 2.21 1a31A1 MET 286 H -0.26 0.40 -0.11 -0.55 8.47 7.95 1a31A1 MET 286 HA -0.20 -0.10 0.56 -0.75 4.52 4.02 1a31A1 MET 286 HB2 -0.35 0.21 0.09 -0.04 2.15 2.05 1a31A1 MET 286 HB3 -0.33 -0.22 0.11 -0.04 2.03 1.55 1a31A1 MET 286 HG2 -0.76 -0.13 -0.03 -0.04 2.63 1.67 1a31A1 MET 286 HG3 -0.79 0.25 -0.08 -0.04 2.56 1.90 1a31A1 MET 286 HE3 -2.00 -0.00 -0.14 -0.04 2.10 -0.10 1a31A1 THR 287 H -0.14 -0.04 0.21 -0.55 8.28 7.76 1a31A1 THR 287 HA -0.08 0.23 0.59 -0.75 4.39 4.37 1a31A1 THR 287 HB -0.06 -0.01 0.20 -0.04 4.32 4.42 1a31A1 THR 287 HG23 -0.06 0.03 0.13 -0.04 1.22 1.28 1a31A1 ASN 288 H -0.07 0.18 0.17 -0.55 8.53 8.27 1a31A1 ASN 288 HA -0.09 0.20 0.33 -0.75 4.76 4.44 1a31A1 ASN 288 HB2 -0.05 -0.05 0.13 -0.04 2.88 2.87 1a31A1 ASN 288 HB3 -0.05 0.05 0.02 -0.04 2.79 2.76 1a31A1 ASN 288 HD21 -0.04 0.05 0.04 -0.04 7.03 7.04 1a31A1 ASN 288 HD22 -0.04 -0.02 0.05 -0.04 7.74 7.69 1a31A1 GLU 289 H -0.07 0.04 -0.18 -0.55 8.60 7.85 1a31A1 GLU 289 HA -0.06 0.17 0.54 -0.75 4.29 4.18 1a31A1 GLU 290 H -0.12 0.08 -0.25 -0.55 8.60 7.76 1a31A1 GLU 290 HA -0.16 0.05 0.44 -0.75 4.29 3.87 1a31A1 GLU 290 HB2 -0.23 0.08 0.15 -0.04 2.09 2.05 1a31A1 GLU 290 HB3 -0.35 0.09 0.04 -0.04 1.99 1.72 1a31A1 GLU 290 HG2 -0.13 0.09 0.02 -0.04 2.34 2.28 1a31A1 GLU 290 HG3 -0.10 -0.05 0.04 -0.04 2.34 2.18 1a31A1 LYS 291 H -0.18 0.29 -0.36 -0.55 8.42 7.62 1a31A1 LYS 291 HA -0.28 0.13 0.29 -0.75 4.32 3.71 1a31A1 LYS 291 HB2 -0.12 0.09 0.03 -0.04 1.87 1.83 1a31A1 LYS 291 HB3 -0.16 -0.00 -0.01 -0.04 1.79 1.58 1a31A1 LYS 291 HG2 -0.25 -0.02 -0.03 -0.04 1.46 1.12 1a31A1 LYS 291 HG3 -0.16 0.22 -0.03 -0.04 1.46 1.45 1a31A1 LYS 291 HD2 -0.11 -0.10 -0.07 -0.04 1.69 1.37 1a31A1 LYS 291 HD3 -0.15 -0.03 -0.06 -0.04 1.68 1.40 1a31A1 LYS 291 HE2 -0.18 0.33 0.00 -0.04 2.99 3.09 1a31A1 LYS 291 HE3 -0.13 0.01 -0.33 -0.04 2.99 2.49 1a31A1 ASN 292 H -0.10 0.15 -0.36 -0.55 8.53 7.67 1a31A1 ASN 292 HA -0.05 0.04 0.26 -0.75 4.76 4.26 1a31A1 ASN 292 HB2 -0.05 0.07 0.17 -0.04 2.88 3.03 1a31A1 ASN 292 HB3 -0.02 -0.04 -0.00 -0.04 2.79 2.68 1a31A1 ASN 292 HD21 -0.03 -0.04 -0.01 -0.04 7.03 6.90 1a31A1 ASN 292 HD22 -0.03 -0.05 0.01 -0.04 7.74 7.63 1a31A1 ILE 293 H -0.10 0.26 -0.38 -0.55 8.25 7.48 1a31A1 ILE 293 HA 0.05 0.09 0.63 -0.75 4.18 4.20 1a31A1 ILE 293 HB -0.10 -0.06 0.14 -0.04 1.89 1.83 1a31A1 ILE 293 HG12 0.03 -0.02 -0.07 -0.04 1.49 1.38 1a31A1 ILE 293 HG13 -0.03 0.20 0.03 -0.04 1.21 1.37 1a31A1 ILE 293 HG23 0.11 -0.02 -0.16 -0.04 0.93 0.81 1a31A1 ILE 293 HD13 0.01 -0.04 -0.06 -0.04 0.88 0.74 1a31A1 ILE 294 H -0.31 0.48 0.09 -0.55 8.25 7.97 1a31A1 ILE 294 HA -1.19 -0.07 0.50 -0.75 4.18 2.66 1a31A1 ILE 294 HB -0.52 0.07 0.12 -0.04 1.89 1.52 1a31A1 ILE 294 HG12 -0.63 -0.03 -0.05 -0.04 1.49 0.74 1a31A1 ILE 294 HG13 -0.39 -0.01 0.12 -0.04 1.21 0.89 1a31A1 ILE 294 HG23 -0.14 -0.02 -0.14 -0.04 0.93 0.58 1a31A1 ILE 294 HD13 -0.33 -0.02 -0.04 -0.04 0.88 0.44 1a31A1 THR 295 H 0.29 0.12 0.25 -0.55 8.28 8.39 1a31A1 THR 295 HA 0.13 0.25 0.89 -0.75 4.39 4.91 1a31A1 THR 295 HB 0.12 -0.07 0.10 -0.04 4.32 4.43 1a31A1 THR 295 HG23 0.02 0.05 -0.35 -0.04 1.22 0.89 1a31A1 ASN 296 H 0.50 0.10 0.05 -0.55 8.53 8.63 1a31A1 ASN 296 HA 0.09 0.23 0.98 -0.75 4.76 5.29 1a31A1 ASN 296 HB2 0.15 0.12 -0.10 -0.04 2.88 3.00 1a31A1 ASN 296 HB3 0.18 -0.03 0.12 -0.04 2.79 3.02 1a31A1 ASN 296 HD21 0.03 0.03 -0.04 -0.04 7.03 7.01 1a31A1 ASN 296 HD22 0.04 0.05 -0.04 -0.04 7.74 7.75 1a31A1 LEU 297 H -0.69 0.27 0.09 -0.55 8.37 7.49 1a31A1 LEU 297 HA -0.09 0.10 0.41 -0.75 4.35 4.01 1a31A1 LEU 297 HB2 -1.22 0.07 0.10 -0.04 1.64 0.55 1a31A1 LEU 297 HB3 -0.30 -0.03 0.11 -0.04 1.64 1.39 1a31A1 LEU 297 HG 0.08 0.02 -0.15 -0.04 1.64 1.54 1a31A1 LEU 297 HD13 0.18 0.00 0.04 -0.04 0.93 1.10 1a31A1 LEU 297 HD23 0.06 0.04 -0.02 -0.04 0.89 0.93 1a31A1 SER 298 H -0.04 0.07 -0.18 -0.55 8.46 7.77 1a31A1 SER 298 HA 0.07 0.12 0.29 -0.75 4.49 4.22 1a31A1 SER 298 HB2 0.03 0.04 0.11 -0.04 3.95 4.10 1a31A1 SER 298 HB3 0.02 -0.02 0.09 -0.04 3.93 3.98 1a31A1 LYS 299 H 0.13 0.37 -0.81 -0.55 8.42 7.56 1a31A1 LYS 299 HA -0.05 0.20 0.91 -0.75 4.32 4.62 1a31A1 LYS 299 HB2 0.03 0.05 0.10 -0.04 1.87 2.01 1a31A1 LYS 299 HB3 -0.66 -0.14 0.12 -0.04 1.79 1.07 1a31A1 LYS 299 HG2 -0.21 -0.06 0.10 -0.04 1.46 1.25 1a31A1 LYS 299 HG3 -0.08 0.02 -0.12 -0.04 1.46 1.24 1a31A1 LYS 299 HD2 -0.08 -0.01 0.02 -0.04 1.69 1.58 1a31A1 LYS 299 HD3 -0.33 0.00 0.04 -0.04 1.68 1.35 1a31A1 LYS 299 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.88 1a31A1 LYS 299 HE3 -0.05 0.03 0.00 -0.04 2.99 2.93 1a31A1 CYS 300 H 0.21 0.62 0.01 -0.55 8.50 8.79 1a31A1 CYS 300 HA 0.13 0.12 0.74 -0.75 4.58 4.82 1a31A1 CYS 300 HB2 0.24 0.10 0.17 -0.04 2.97 3.43 1a31A1 CYS 300 HB3 -0.10 -0.06 -0.01 -0.04 2.97 2.77 1a31A1 ASP 301 H -0.55 0.63 0.34 -0.55 8.40 8.27 1a31A1 ASP 301 HA -0.05 0.20 1.08 -0.75 4.63 5.10 1a31A1 ASP 301 HB2 -0.08 0.10 -0.01 -0.04 2.71 2.68 1a31A1 ASP 301 HB3 -0.06 -0.08 0.33 -0.04 2.70 2.85 1a31A1 PHE 302 H 0.18 0.31 0.08 -0.55 8.34 8.36 1a31A1 PHE 302 HA 0.36 0.17 0.83 -0.75 4.62 5.23 1a31A1 PHE 302 HB2 0.24 0.08 0.00 -0.04 3.15 3.43 1a31A1 PHE 302 HB3 0.23 -0.02 0.15 -0.04 3.06 3.38 1a31A1 PHE 302 HD2 0.29 0.02 -0.05 -0.04 7.28 7.49 1a31A1 PHE 302 HE2 -0.17 0.04 -0.05 -0.04 7.38 7.17 1a31A1 PHE 302 HZ 0.06 0.02 -0.06 -0.04 7.32 7.30 1a31A1 THR 303 H 0.17 0.11 -0.12 -0.55 8.28 7.89 1a31A1 THR 303 HA 0.16 0.13 0.44 -0.75 4.39 4.37 1a31A1 THR 303 HB 0.07 0.06 -0.00 -0.04 4.32 4.40 1a31A1 THR 303 HG23 0.09 0.02 0.07 -0.04 1.22 1.35 1a31A1 GLN 304 H 0.17 0.18 -0.09 -0.55 8.47 8.18 1a31A1 GLN 304 HA 0.10 0.06 0.50 -0.75 4.36 4.27 1a31A1 GLN 304 HB2 0.24 0.22 0.22 -0.04 2.15 2.79 1a31A1 GLN 304 HB3 0.13 -0.05 0.09 -0.04 2.02 2.15 1a31A1 GLN 304 HG2 0.08 -0.01 0.07 -0.04 2.40 2.50 1a31A1 GLN 304 HG3 0.09 -0.04 0.04 -0.04 2.39 2.44 1a31A1 GLN 304 HE21 0.15 0.03 0.01 -0.04 6.97 7.11 1a31A1 GLN 304 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.62 1a31A1 MET 305 H 0.23 0.13 -0.32 -0.55 8.47 7.95 1a31A1 MET 305 HA 0.01 0.04 0.30 -0.75 4.52 4.12 1a31A1 MET 305 HB2 0.34 -0.01 0.10 -0.04 2.15 2.55 1a31A1 MET 305 HB3 0.36 0.04 -0.09 -0.04 2.03 2.30 1a31A1 MET 305 HG2 0.20 0.00 -0.01 -0.04 2.63 2.77 1a31A1 MET 305 HG3 0.17 0.00 -0.10 -0.04 2.56 2.59 1a31A1 MET 305 HE3 0.41 -0.01 -0.04 -0.04 2.10 2.42 1a31A1 SER 306 H 0.22 0.50 -0.20 -0.55 8.46 8.44 1a31A1 SER 306 HA 0.27 0.03 0.33 -0.75 4.49 4.37 1a31A1 SER 306 HB2 0.20 0.15 0.17 -0.04 3.95 4.43 1a31A1 SER 306 HB3 0.14 0.11 0.18 -0.04 3.93 4.31 1a31A1 GLN 307 H 0.11 0.60 -0.08 -0.55 8.47 8.55 1a31A1 GLN 307 HA 0.07 0.00 0.36 -0.75 4.36 4.04 1a31A1 GLN 307 HB2 0.06 -0.03 0.09 -0.04 2.15 2.24 1a31A1 GLN 307 HB3 0.08 0.11 0.21 -0.04 2.02 2.39 1a31A1 GLN 307 HG2 0.06 -0.03 -0.34 -0.04 2.40 2.05 1a31A1 GLN 307 HG3 0.04 -0.03 -0.01 -0.04 2.39 2.36 1a31A1 GLN 307 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 1a31A1 GLN 307 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.66 1a31A1 TYR 308 H 0.11 0.49 -0.24 -0.55 8.29 8.09 1a31A1 TYR 308 HA -0.08 -0.02 0.36 -0.75 4.56 4.06 1a31A1 TYR 308 HB2 -0.16 -0.03 0.11 -0.04 3.06 2.94 1a31A1 TYR 308 HB3 -0.45 0.23 0.21 -0.04 2.98 2.94 1a31A1 TYR 308 HD2 -0.92 0.01 -0.00 -0.04 7.15 6.19 1a31A1 TYR 308 HE2 -0.07 0.01 -0.03 -0.04 6.85 6.72 1a31A1 PHE 309 H -0.19 0.56 0.02 -0.55 8.34 8.17 1a31A1 PHE 309 HA -0.30 -0.00 0.52 -0.75 4.62 4.08 1a31A1 PHE 309 HB2 0.04 0.09 0.12 -0.04 3.15 3.36 1a31A1 PHE 309 HB3 -0.01 -0.01 0.06 -0.04 3.06 3.05 1a31A1 PHE 309 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.20 1a31A1 PHE 309 HE2 0.22 -0.03 -0.01 -0.04 7.38 7.51 1a31A1 PHE 309 HZ 0.22 -0.01 -0.00 -0.04 7.32 7.48 1a31A1 LYS 310 H 0.10 0.56 -0.22 -0.55 8.42 8.31 1a31A1 LYS 310 HA 0.04 -0.00 0.30 -0.75 4.32 3.90 1a31A1 LYS 310 HB2 0.04 0.18 0.18 -0.04 1.87 2.23 1a31A1 LYS 310 HB3 0.03 -0.07 0.02 -0.04 1.79 1.72 1a31A1 LYS 310 HG2 0.06 -0.05 0.03 -0.04 1.46 1.46 1a31A1 LYS 310 HG3 0.07 0.18 0.01 -0.04 1.46 1.69 1a31A1 LYS 310 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1a31A1 LYS 310 HD3 0.02 -0.03 0.00 -0.04 1.68 1.64 1a31A1 LYS 310 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 1a31A1 LYS 310 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1a31A1 ALA 311 H -0.02 0.59 -0.15 -0.55 8.40 8.28 1a31A1 ALA 311 HA -0.01 -0.04 0.42 -0.75 4.34 3.95 1a31A1 ALA 311 HB3 -0.03 0.05 0.15 -0.04 1.41 1.55 1a31A1 GLN 312 H -0.22 0.67 0.00 -0.55 8.47 8.37 1a31A1 GLN 312 HA -0.11 -0.06 0.33 -0.75 4.36 3.78 1a31A1 GLN 312 HB2 -0.10 0.15 0.19 -0.04 2.15 2.34 1a31A1 GLN 312 HB3 -0.09 -0.06 0.03 -0.04 2.02 1.86 1a31A1 GLN 312 HG2 -1.02 0.19 -0.02 -0.04 2.40 1.52 1a31A1 GLN 312 HG3 -0.51 -0.03 -0.00 -0.04 2.39 1.81 1a31A1 GLN 312 HE21 -0.04 -0.05 -0.03 -0.04 6.97 6.81 1a31A1 GLN 312 HE22 -0.42 0.12 0.02 -0.04 7.69 7.37 1a31A1 THR 313 H -0.02 0.62 -0.26 -0.55 8.28 8.08 1a31A1 THR 313 HA -0.01 -0.01 0.43 -0.75 4.39 4.05 1a31A1 THR 313 HB 0.01 0.16 0.18 -0.04 4.32 4.62 1a31A1 THR 313 HG23 0.00 -0.03 -0.07 -0.04 1.22 1.09 1a31A1 GLU 314 H -0.01 0.60 -0.04 -0.55 8.60 8.61 1a31A1 GLU 314 HA -0.00 -0.02 0.39 -0.75 4.29 3.90 1a31A1 GLU 314 HB2 -0.00 0.01 0.16 -0.04 2.09 2.22 1a31A1 GLU 314 HB3 -0.01 0.16 0.24 -0.04 1.99 2.35 1a31A1 GLU 314 HG2 0.00 -0.04 0.01 -0.04 2.34 2.28 1a31A1 GLU 314 HG3 0.00 -0.02 -0.14 -0.04 2.34 2.14 1a31A1 ALA 315 H -0.02 0.57 -0.16 -0.55 8.40 8.25 1a31A1 ALA 315 HA -0.00 -0.01 0.30 -0.75 4.34 3.88 1a31A1 ALA 315 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 1a31A1 ARG 316 H -0.01 0.51 -0.12 -0.55 8.46 8.29 1a31A1 ARG 316 HA 0.00 -0.05 0.30 -0.75 4.34 3.84 1a31A1 LYS 317 H -0.00 0.37 -0.53 -0.55 8.42 7.71 1a31A1 LYS 317 HA 0.00 -0.01 0.52 -0.75 4.32 4.08 1a31A1 GLN 318 H 0.00 0.63 0.06 -0.55 8.47 8.62 1a31A1 GLN 318 HA 0.00 0.04 0.64 -0.75 4.36 4.29 1a31A1 GLN 318 HB2 0.00 0.02 0.18 -0.04 2.15 2.31 1a31A1 GLN 318 HB3 0.00 -0.10 0.14 -0.04 2.02 2.03 1a31A1 GLN 318 HG2 0.00 0.10 0.02 -0.04 2.40 2.48 1a31A1 GLN 318 HG3 0.00 -0.07 0.01 -0.04 2.39 2.29 1a31A1 GLN 318 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.84 1a31A1 GLN 318 HE22 0.00 0.01 -0.12 -0.04 7.69 7.54 1a31A1 MET 319 H 0.01 0.47 -0.20 -0.55 8.47 8.19 1a31A1 MET 319 HA 0.01 0.13 1.01 -0.75 4.52 4.91 1a31A1 SER 320 H 0.01 0.13 0.19 -0.55 8.46 8.24 1a31A1 SER 320 HA 0.01 0.17 0.60 -0.75 4.49 4.51 1a31A1 SER 320 HB2 0.01 -0.06 0.17 -0.04 3.95 4.03 1a31A1 SER 320 HB3 0.01 0.16 0.16 -0.04 3.93 4.21 1a31A1 LYS 321 H 0.01 0.22 0.22 -0.55 8.42 8.32 1a31A1 LYS 321 HA 0.01 0.14 0.46 -0.75 4.32 4.17 1a31A1 LYS 321 HB2 0.01 -0.03 0.16 -0.04 1.87 1.96 1a31A1 LYS 321 HB3 0.01 0.05 0.08 -0.04 1.79 1.88 1a31A1 LYS 321 HG2 0.01 0.06 0.09 -0.04 1.46 1.58 1a31A1 LYS 321 HG3 0.01 0.02 0.14 -0.04 1.46 1.59 1a31A1 LYS 321 HD2 0.01 -0.02 0.07 -0.04 1.69 1.70 1a31A1 LYS 321 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1a31A1 LYS 321 HE2 0.01 0.02 0.04 -0.04 2.99 3.01 1a31A1 LYS 321 HE3 0.01 0.04 0.05 -0.04 2.99 3.04 1a31A1 GLU 322 H 0.01 0.04 -0.19 -0.55 8.60 7.91 1a31A1 GLU 322 HA 0.01 0.10 0.33 -0.75 4.29 3.98 1a31A1 GLU 322 HB2 0.01 0.01 0.07 -0.04 2.09 2.15 1a31A1 GLU 322 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 1a31A1 GLU 322 HG2 0.01 0.03 -0.19 -0.04 2.34 2.15 1a31A1 GLU 322 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1a31A1 GLU 323 H 0.01 -0.03 -0.35 -0.55 8.60 7.69 1a31A1 GLU 323 HA 0.01 0.05 0.50 -0.75 4.29 4.09 1a31A1 GLU 323 HB2 0.01 0.19 0.22 -0.04 2.09 2.47 1a31A1 GLU 323 HB3 0.01 0.07 0.05 -0.04 1.99 2.08 1a31A1 GLU 323 HG2 0.01 0.06 0.06 -0.04 2.34 2.43 1a31A1 GLU 323 HG3 0.01 -0.10 0.07 -0.04 2.34 2.27 1a31A1 LYS 324 H 0.01 0.74 0.00 -0.55 8.42 8.62 1a31A1 LYS 324 HA 0.01 0.02 0.24 -0.75 4.32 3.84 1a31A1 LYS 324 HB2 0.01 -0.02 0.15 -0.04 1.87 1.98 1a31A1 LYS 324 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 1a31A1 LYS 324 HG2 0.01 0.03 0.01 -0.04 1.46 1.46 1a31A1 LYS 324 HG3 0.01 0.14 -0.20 -0.04 1.46 1.36 1a31A1 LYS 324 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1a31A1 LYS 324 HD3 0.01 0.13 -0.00 -0.04 1.68 1.77 1a31A1 LYS 324 HE2 0.01 -0.11 -0.06 -0.04 2.99 2.79 1a31A1 LYS 324 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1a31A1 LEU 325 H 0.01 0.63 -0.20 -0.55 8.37 8.27 1a31A1 LEU 325 HA 0.02 0.00 0.32 -0.75 4.35 3.93 1a31A1 LEU 325 HB2 0.01 0.01 0.11 -0.04 1.64 1.73 1a31A1 LEU 325 HB3 0.01 0.06 0.11 -0.04 1.64 1.78 1a31A1 LEU 325 HG 0.02 -0.01 -0.14 -0.04 1.64 1.47 1a31A1 LEU 325 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 1a31A1 LEU 325 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.84 1a31A1 LYS 326 H 0.02 0.48 -0.14 -0.55 8.42 8.22 1a31A1 LYS 326 HA 0.02 0.00 0.38 -0.75 4.32 3.97 1a31A1 ILE 327 H 0.02 0.41 -0.00 -0.55 8.25 8.13 1a31A1 ILE 327 HA 0.03 0.00 0.34 -0.75 4.18 3.80 1a31A1 ILE 327 HB 0.02 0.13 0.07 -0.04 1.89 2.07 1a31A1 ILE 327 HG12 0.02 -0.03 0.04 -0.04 1.49 1.48 1a31A1 ILE 327 HG13 0.02 0.03 0.10 -0.04 1.21 1.32 1a31A1 ILE 327 HG23 0.03 -0.00 -0.05 -0.04 0.93 0.87 1a31A1 ILE 327 HD13 0.02 0.01 -0.02 -0.04 0.88 0.84 1a31A1 LYS 328 H 0.02 0.51 -0.26 -0.55 8.42 8.14 1a31A1 LYS 328 HA 0.03 -0.01 0.43 -0.75 4.32 4.02 1a31A1 LYS 328 HB2 0.02 0.03 0.09 -0.04 1.87 1.97 1a31A1 LYS 328 HB3 0.02 0.10 0.17 -0.04 1.79 2.04 1a31A1 LYS 328 HG2 0.03 -0.01 -0.23 -0.04 1.46 1.21 1a31A1 LYS 328 HG3 0.03 -0.04 0.04 -0.04 1.46 1.45 1a31A1 LYS 328 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1a31A1 LYS 328 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 1a31A1 LYS 328 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 1a31A1 LYS 328 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1a31A1 GLU 329 H 0.03 0.71 -0.08 -0.55 8.60 8.70 1a31A1 GLU 329 HA 0.04 0.01 0.62 -0.75 4.29 4.20 1a31A1 GLU 329 HB2 0.03 0.17 0.24 -0.04 2.09 2.48 1a31A1 GLU 329 HB3 0.03 -0.07 0.09 -0.04 1.99 2.00 1a31A1 GLU 329 HG2 0.02 0.11 0.06 -0.04 2.34 2.49 1a31A1 GLU 329 HG3 0.02 -0.06 0.02 -0.04 2.34 2.29 1a31A1 GLU 330 H 0.04 0.56 0.00 -0.55 8.60 8.65 1a31A1 GLU 330 HA 0.05 -0.01 0.30 -0.75 4.29 3.87 1a31A1 ASN 331 H 0.05 0.63 -0.21 -0.55 8.53 8.45 1a31A1 ASN 331 HA 0.09 0.02 0.49 -0.75 4.76 4.61 1a31A1 ASN 331 HB2 0.06 0.16 0.17 -0.04 2.88 3.23 1a31A1 ASN 331 HB3 0.08 -0.07 0.05 -0.04 2.79 2.80 1a31A1 ASN 331 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.95 1a31A1 ASN 331 HD22 0.04 -0.02 -0.01 -0.04 7.74 7.71 1a31A1 GLU 332 H 0.06 0.40 -0.27 -0.55 8.60 8.25 1a31A1 GLU 332 HA 0.09 0.01 0.43 -0.75 4.29 4.06 1a31A1 GLU 332 HB2 0.05 0.10 0.20 -0.04 2.09 2.40 1a31A1 GLU 332 HB3 0.05 0.10 0.15 -0.04 1.99 2.25 1a31A1 GLU 332 HG2 0.05 -0.04 0.03 -0.04 2.34 2.35 1a31A1 GLU 332 HG3 0.07 -0.03 0.09 -0.04 2.34 2.43 1a31A1 LYS 333 H 0.07 0.43 -0.38 -0.55 8.42 7.98 1a31A1 LYS 333 HA 0.05 0.04 0.46 -0.75 4.32 4.11 1a31A1 LEU 334 H 0.11 0.34 -0.24 -0.55 8.37 8.03 1a31A1 LEU 334 HA 0.23 0.10 0.63 -0.75 4.35 4.56 1a31A1 LEU 334 HB2 0.15 0.09 0.16 -0.04 1.64 2.00 1a31A1 LEU 334 HB3 0.21 0.06 0.18 -0.04 1.64 2.05 1a31A1 LEU 334 HG 0.25 -0.04 -0.08 -0.04 1.64 1.72 1a31A1 LEU 334 HD13 0.11 0.01 0.03 -0.04 0.93 1.04 1a31A1 LEU 334 HD23 0.22 0.00 -0.02 -0.04 0.89 1.05 1a31A1 LEU 335 H 0.12 0.49 -0.03 -0.55 8.37 8.39 1a31A1 LEU 335 HA -0.27 0.02 0.29 -0.75 4.35 3.64 1a31A1 LEU 335 HB2 0.19 0.06 0.12 -0.04 1.64 1.97 1a31A1 LEU 335 HB3 0.13 0.07 0.07 -0.04 1.64 1.87 1a31A1 LEU 335 HG 0.14 -0.01 0.01 -0.04 1.64 1.74 1a31A1 LEU 335 HD13 0.16 -0.01 -0.14 -0.04 0.93 0.91 1a31A1 LEU 335 HD23 0.18 -0.02 0.08 -0.04 0.89 1.09 1a31A1 LYS 336 H 0.09 0.46 -0.24 -0.55 8.42 8.17 1a31A1 LYS 336 HA 0.21 0.03 0.52 -0.75 4.32 4.33 1a31A1 LYS 336 HB2 0.03 0.10 0.17 -0.04 1.87 2.13 1a31A1 LYS 336 HB3 -0.03 -0.03 -0.00 -0.04 1.79 1.69 1a31A1 LYS 336 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.38 1a31A1 LYS 336 HG3 0.08 0.01 0.06 -0.04 1.46 1.57 1a31A1 LYS 336 HD2 0.02 0.04 -0.04 -0.04 1.69 1.67 1a31A1 LYS 336 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1a31A1 LYS 336 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1a31A1 LYS 336 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1a31A1 GLU 337 H 0.01 0.24 -0.45 -0.55 8.60 7.85 1a31A1 GLU 337 HA -0.10 0.10 0.62 -0.75 4.29 4.15 1a31A1 TYR 338 H -0.04 0.92 0.21 -0.55 8.29 8.84 1a31A1 TYR 338 HA -0.09 0.20 0.95 -0.75 4.56 4.87 1a31A1 TYR 338 HB2 -0.65 -0.03 -0.04 -0.04 3.06 2.31 1a31A1 TYR 338 HB3 -0.20 0.02 0.08 -0.04 2.98 2.84 1a31A1 TYR 338 HD2 0.01 0.13 0.01 -0.04 7.15 7.26 1a31A1 TYR 338 HE2 0.09 0.04 -0.02 -0.04 6.85 6.92 1a31A1 GLY 339 H -0.15 0.36 -0.19 -0.55 8.43 7.91 1a31A1 GLY 339 HA2 -0.29 0.04 0.73 -0.51 4.01 3.99 1a31A1 GLY 339 HA3 -0.32 0.05 0.43 -0.51 4.01 3.66 1a31A1 PHE 340 H 0.13 0.27 -0.31 -0.55 8.34 7.87 1a31A1 PHE 340 HA 0.01 0.22 1.06 -0.75 4.62 5.16 1a31A1 PHE 340 HB2 -0.03 0.06 -0.05 -0.04 3.15 3.09 1a31A1 PHE 340 HB3 0.00 -0.05 0.05 -0.04 3.06 3.02 1a31A1 PHE 340 HD2 -0.02 0.02 -0.27 -0.04 7.28 6.97 1a31A1 PHE 340 HE2 0.00 -0.04 -0.12 -0.04 7.38 7.18 1a31A1 PHE 340 HZ 0.01 -0.06 -0.06 -0.04 7.32 7.17 1a31A1 CYS 341 H 0.16 0.49 0.43 -0.55 8.50 9.03 1a31A1 CYS 341 HA 0.09 0.21 0.97 -0.75 4.58 5.09 1a31A1 CYS 341 HB2 0.05 0.11 0.05 -0.04 2.97 3.13 1a31A1 CYS 341 HB3 0.05 -0.01 -0.30 -0.04 2.97 2.67 1a31A1 ILE 342 H 0.02 0.97 0.38 -0.55 8.25 9.07 1a31A1 ILE 342 HA 0.09 0.30 1.14 -0.75 4.18 4.96 1a31A1 ILE 342 HB 0.18 -0.08 0.21 -0.04 1.89 2.16 1a31A1 ILE 342 HG12 0.08 0.02 -0.14 -0.04 1.49 1.41 1a31A1 ILE 342 HG13 0.08 -0.01 -0.16 -0.04 1.21 1.08 1a31A1 ILE 342 HG23 0.24 -0.02 -0.34 -0.04 0.93 0.77 1a31A1 ILE 342 HD13 0.09 -0.00 -0.06 -0.04 0.88 0.86 1a31A1 MET 343 H 0.07 0.53 0.11 -0.55 8.47 8.63 1a31A1 MET 343 HA -0.15 0.22 0.93 -0.75 4.52 4.77 1a31A1 MET 343 HB2 -0.10 -0.01 -0.01 -0.04 2.15 1.99 1a31A1 MET 343 HB3 0.04 -0.06 0.11 -0.04 2.03 2.08 1a31A1 MET 343 HG2 0.10 -0.08 -0.07 -0.04 2.63 2.54 1a31A1 MET 343 HG3 -0.21 0.07 0.11 -0.04 2.56 2.49 1a31A1 MET 343 HE3 -0.05 0.00 -0.04 -0.04 2.10 1.96 1a31A1 ASP 344 H 0.16 0.61 0.23 -0.55 8.40 8.85 1a31A1 ASP 344 HA 0.20 -0.09 0.42 -0.75 4.63 4.41 1a31A1 ASP 344 HB2 0.10 0.17 -0.01 -0.04 2.71 2.93 1a31A1 ASP 344 HB3 0.07 -0.01 0.26 -0.04 2.70 2.98 1a31A1 ASN 345 H -0.08 0.06 0.26 -0.55 8.53 8.22 1a31A1 ASN 345 HA -0.14 0.13 0.52 -0.75 4.76 4.52 1a31A1 ASN 345 HB2 -0.75 0.00 0.11 -0.04 2.88 2.19 1a31A1 ASN 345 HB3 -0.34 0.02 0.09 -0.04 2.79 2.53 1a31A1 ASN 345 HD21 -0.02 0.01 0.04 -0.04 7.03 7.03 1a31A1 ASN 345 HD22 -0.07 0.01 0.12 -0.04 7.74 7.76 1a31A1 HIS 346 H -0.06 0.17 0.08 -0.55 8.41 8.06 1a31A1 HIS 346 HA 0.04 0.25 1.13 -0.75 4.63 5.30 1a31A1 HIS 346 HB2 0.06 -0.01 0.07 -0.04 3.26 3.35 1a31A1 HIS 346 HB3 0.05 0.03 0.18 -0.04 3.20 3.43 1a31A1 HIS 346 HD2 0.06 -0.02 0.07 -0.04 6.97 7.03 1a31A1 HIS 346 HE1 0.03 0.02 -0.02 -0.04 7.75 7.73 1a31A1 LYS 347 H 0.15 0.09 0.22 -0.55 8.42 8.33 1a31A1 LYS 347 HA 0.11 0.27 0.89 -0.75 4.32 4.84 1a31A1 GLU 348 H 0.16 0.85 0.48 -0.55 8.60 9.55 1a31A1 GLU 348 HA 0.14 0.14 0.94 -0.75 4.29 4.75 1a31A1 GLU 348 HB2 0.06 -0.01 -0.05 -0.04 2.09 2.05 1a31A1 GLU 348 HB3 0.05 -0.01 0.03 -0.04 1.99 2.02 1a31A1 GLU 348 HG2 0.12 0.10 -0.59 -0.04 2.34 1.93 1a31A1 GLU 348 HG3 0.07 -0.04 -0.07 -0.04 2.34 2.26 1a31A1 ARG 349 H 0.04 0.07 0.17 -0.55 8.46 8.18 1a31A1 ARG 349 HA -0.55 0.41 0.91 -0.75 4.34 4.36 1a31A1 ARG 349 HB2 -0.16 0.02 0.09 -0.04 1.90 1.81 1a31A1 ARG 349 HB3 -0.07 -0.17 0.13 -0.04 1.80 1.65 1a31A1 ARG 349 HG2 -0.13 -0.11 -0.01 -0.04 1.67 1.39 1a31A1 ARG 349 HG3 -0.18 0.11 -0.18 -0.04 1.67 1.38 1a31A1 ARG 349 HD2 -0.99 0.37 0.20 -0.04 3.22 2.77 1a31A1 ARG 349 HD3 -0.58 -0.08 0.03 -0.04 3.22 2.54 1a31A1 ILE 350 H -0.25 0.92 0.28 -0.55 8.25 8.65 1a31A1 ILE 350 HA -0.02 0.01 0.76 -0.75 4.18 4.17 1a31A1 ILE 350 HB 0.04 0.06 -0.04 -0.04 1.89 1.91 1a31A1 ILE 350 HG12 -0.02 -0.05 -0.30 -0.04 1.49 1.08 1a31A1 ILE 350 HG13 -0.03 -0.05 -0.48 -0.04 1.21 0.60 1a31A1 ILE 350 HG23 0.09 -0.01 -0.34 -0.04 0.93 0.63 1a31A1 ILE 350 HD13 0.03 0.03 -0.29 -0.04 0.88 0.61 1a31A1 ALA 351 H 0.01 0.54 0.23 -0.55 8.40 8.64 1a31A1 ALA 351 HA -0.00 0.03 0.44 -0.75 4.34 4.06 1a31A1 ALA 351 HB3 0.01 -0.00 -0.13 -0.04 1.41 1.24 1a31A1 ASN 352 H 0.03 0.19 -0.05 -0.55 8.53 8.16 1a31A1 ASN 352 HA -0.11 0.16 0.86 -0.75 4.76 4.91 1a31A1 ASN 352 HB2 -0.03 0.10 0.06 -0.04 2.88 2.97 1a31A1 ASN 352 HB3 -0.02 0.02 -0.06 -0.04 2.79 2.68 1a31A1 ASN 352 HD21 0.03 0.35 0.25 -0.04 7.03 7.63 1a31A1 ASN 352 HD22 0.05 0.01 0.04 -0.04 7.74 7.81 1a31A1 PHE 353 H -0.31 0.20 -0.03 -0.55 8.34 7.65 1a31A1 PHE 353 HA 0.00 0.17 0.83 -0.75 4.62 4.86 1a31A1 PHE 353 HB2 0.05 0.12 0.08 -0.04 3.15 3.35 1a31A1 PHE 353 HB3 0.01 -0.01 -0.02 -0.04 3.06 3.00 1a31A1 PHE 353 HD2 -0.04 0.01 -0.19 -0.04 7.28 7.03 1a31A1 PHE 353 HE2 -0.01 -0.00 -0.09 -0.04 7.38 7.23 1a31A1 PHE 353 HZ 0.04 -0.03 -0.12 -0.04 7.32 7.16 1a31A1 LYS 354 H -0.42 0.02 -0.12 -0.55 8.42 7.34 1a31A1 LYS 354 HA -0.16 0.20 0.91 -0.75 4.32 4.52 1a31A1 LYS 354 HB2 -0.26 -0.06 -0.02 -0.04 1.87 1.48 1a31A1 LYS 354 HB3 -0.18 0.14 -0.06 -0.04 1.79 1.66 1a31A1 LYS 354 HG2 -0.20 0.07 -0.08 -0.04 1.46 1.21 1a31A1 LYS 354 HG3 -0.95 -0.13 -0.17 -0.04 1.46 0.18 1a31A1 LYS 354 HD2 -0.64 -0.07 -0.01 -0.04 1.69 0.94 1a31A1 LYS 354 HD3 -0.25 0.04 -0.04 -0.04 1.68 1.38 1a31A1 LYS 354 HE2 -0.09 0.04 -0.05 -0.04 2.99 2.85 1a31A1 LYS 354 HE3 -0.23 -0.02 -0.05 -0.04 2.99 2.65 1a31A1 ILE 355 H -0.27 0.64 0.21 -0.55 8.25 8.28 1a31A1 ILE 355 HA -0.34 0.01 0.37 -0.75 4.18 3.46 1a31A1 ILE 355 HB -0.37 -0.10 0.07 -0.04 1.89 1.46 1a31A1 ILE 355 HG12 -0.66 0.11 -0.16 -0.04 1.49 0.74 1a31A1 ILE 355 HG13 -1.00 0.02 -0.13 -0.04 1.21 0.05 1a31A1 ILE 355 HG23 -0.93 0.05 -0.13 -0.04 0.93 -0.12 1a31A1 ILE 355 HD13 -0.83 -0.00 -0.19 -0.04 0.88 -0.19 1a31A1 GLU 356 H 0.11 0.03 0.07 -0.55 8.60 8.26 1a31A1 GLU 356 HA -0.00 0.07 0.30 -0.75 4.29 3.91 1a31A1 GLU 356 HB2 0.23 -0.09 0.09 -0.04 2.09 2.28 1a31A1 GLU 356 HB3 0.06 0.10 -0.02 -0.04 1.99 2.09 1a31A1 GLU 356 HG2 0.07 0.03 0.01 -0.04 2.34 2.41 1a31A1 GLU 356 HG3 0.27 -0.01 0.05 -0.04 2.34 2.61 1a31A1 PRO 357 HA -0.04 0.04 0.48 -0.51 4.44 4.41 1a31A1 PRO 357 HB2 -0.06 0.03 -0.01 -0.04 2.28 2.20 1a31A1 PRO 357 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1a31A1 PRO 357 HG2 -0.04 -0.02 0.05 -0.04 2.03 1.98 1a31A1 PRO 357 HG3 -0.04 0.07 0.08 -0.04 2.03 2.10 1a31A1 PRO 357 HD2 -0.05 0.02 0.15 -0.04 3.68 3.76 1a31A1 PRO 357 HD3 -0.05 0.19 0.17 -0.04 3.65 3.92 1a31A1 PRO 358 HA -0.08 0.14 0.24 -0.51 4.44 4.22 1a31A1 PRO 358 HB2 0.11 0.02 -0.03 -0.04 2.28 2.34 1a31A1 PRO 358 HB3 0.05 -0.11 -0.10 -0.04 2.02 1.82 1a31A1 PRO 358 HG2 0.22 0.02 -0.00 -0.04 2.03 2.23 1a31A1 PRO 358 HG3 0.15 -0.01 0.02 -0.04 2.03 2.15 1a31A1 PRO 358 HD2 0.04 0.10 0.19 -0.04 3.68 3.97 1a31A1 PRO 358 HD3 0.02 0.06 0.11 -0.04 3.65 3.80 1a31A1 GLY 359 H -0.31 0.45 0.30 -0.55 8.43 8.33 1a31A1 GLY 359 HA2 -1.69 0.01 0.29 -0.51 4.01 2.11 1a31A1 GLY 359 HA3 -0.53 0.12 0.38 -0.51 4.01 3.47 1a31A1 LEU 360 H -0.27 0.16 0.09 -0.55 8.37 7.81 1a31A1 LEU 360 HA -0.07 0.29 0.70 -0.75 4.35 4.52 1a31A1 LEU 360 HB2 0.08 -0.03 -0.02 -0.04 1.64 1.64 1a31A1 LEU 360 HB3 -0.09 0.00 -0.10 -0.04 1.64 1.41 1a31A1 LEU 360 HG 0.01 -0.09 -0.12 -0.04 1.64 1.40 1a31A1 LEU 360 HD13 0.16 0.01 -0.19 -0.04 0.93 0.87 1a31A1 LEU 360 HD23 0.20 0.08 -0.20 -0.04 0.89 0.92 1a31A1 PHE 361 H 0.05 0.80 0.14 -0.55 8.34 8.77 1a31A1 PHE 361 HA -0.13 0.05 0.22 -0.75 4.62 4.00 1a31A1 PHE 361 HB2 -0.11 0.08 -0.03 -0.04 3.15 3.05 1a31A1 PHE 361 HB3 -0.12 0.01 0.11 -0.04 3.06 3.02 1a31A1 PHE 361 HD2 -0.15 0.00 -0.36 -0.04 7.28 6.72 1a31A1 PHE 361 HE2 -0.65 -0.03 -0.14 -0.04 7.38 6.52 1a31A1 PHE 361 HZ -0.22 -0.01 -0.11 -0.04 7.32 6.94 1a31A1 ARG 362 H -0.56 0.19 0.08 -0.55 8.46 7.62 1a31A1 ARG 362 HA -0.75 0.12 0.68 -0.75 4.34 3.64 1a31A1 ARG 362 HB2 -0.35 -0.01 0.18 -0.04 1.90 1.69 1a31A1 ARG 362 HB3 -0.33 0.00 0.09 -0.04 1.80 1.52 1a31A1 ARG 362 HG2 -0.87 -0.03 -0.07 -0.04 1.67 0.66 1a31A1 ARG 362 HG3 -0.38 0.20 -0.04 -0.04 1.67 1.41 1a31A1 ARG 362 HD2 -0.26 0.05 0.00 -0.04 3.22 2.97 1a31A1 ARG 362 HD3 -0.22 -0.02 0.02 -0.04 3.22 2.96 1a31A1 GLY 363 H -0.43 0.22 -0.02 -0.55 8.43 7.66 1a31A1 GLY 363 HA2 -0.54 0.05 0.58 -0.51 4.01 3.59 1a31A1 GLY 363 HA3 -0.23 -0.04 0.24 -0.51 4.01 3.47 1a31A1 ARG 364 H 0.06 0.05 0.15 -0.55 8.46 8.17 1a31A1 ARG 364 HA 0.09 0.17 0.55 -0.75 4.34 4.40 1a31A1 ARG 364 HB2 0.07 -0.09 0.08 -0.04 1.90 1.93 1a31A1 ARG 364 HB3 0.05 0.09 0.09 -0.04 1.80 1.98 1a31A1 ARG 364 HG2 0.04 0.07 -0.12 -0.04 1.67 1.62 1a31A1 ARG 364 HG3 0.01 -0.02 0.06 -0.04 1.67 1.68 1a31A1 ARG 364 HD2 0.02 0.05 0.04 -0.04 3.22 3.30 1a31A1 ARG 364 HD3 0.02 0.03 0.00 -0.04 3.22 3.23 1a31A1 GLY 365 H 0.04 0.16 0.10 -0.55 8.43 8.19 1a31A1 GLY 365 HA2 0.04 0.10 0.28 -0.51 4.01 3.92 1a31A1 GLY 365 HA3 0.07 0.00 0.20 -0.51 4.01 3.77 1a31A1 ASN 366 H 0.07 0.13 0.04 -0.55 8.53 8.22 1a31A1 ASN 366 HA 0.10 0.17 0.69 -0.75 4.76 4.97 1a31A1 ASN 366 HB2 0.07 0.02 0.14 -0.04 2.88 3.07 1a31A1 ASN 366 HB3 0.06 0.01 0.07 -0.04 2.79 2.89 1a31A1 ASN 366 HD21 0.02 -0.18 0.16 -0.04 7.03 6.98 1a31A1 ASN 366 HD22 0.04 0.08 0.23 -0.04 7.74 8.04 1a31A1 HIS 367 H 0.24 0.36 -0.74 -0.55 8.41 7.72 1a31A1 HIS 367 HA 0.12 0.06 0.25 -0.75 4.63 4.30 1a31A1 HIS 367 HB2 0.14 0.30 -0.10 -0.04 3.26 3.56 1a31A1 HIS 367 HB3 0.21 -0.11 -0.01 -0.04 3.20 3.24 1a31A1 HIS 367 HD2 0.18 -0.02 0.04 -0.04 6.97 7.13 1a31A1 HIS 367 HE1 0.05 0.23 0.02 -0.04 7.75 8.01 1a31A1 PRO 368 HA 0.15 0.06 0.38 -0.51 4.44 4.51 1a31A1 PRO 368 HB2 0.07 0.09 0.01 -0.04 2.28 2.41 1a31A1 PRO 368 HB3 0.05 -0.00 0.06 -0.04 2.02 2.09 1a31A1 PRO 368 HG2 -0.02 0.12 -0.41 -0.04 2.03 1.68 1a31A1 PRO 368 HG3 -0.04 0.02 -0.37 -0.04 2.03 1.60 1a31A1 PRO 368 HD2 -0.40 -0.18 -0.36 -0.04 3.68 2.70 1a31A1 PRO 368 HD3 -0.03 0.30 0.05 -0.04 3.65 3.93 1a31A1 LYS 369 H 0.79 -0.07 -0.65 -0.55 8.42 7.93 1a31A1 LYS 369 HA 0.13 0.34 1.08 -0.75 4.32 5.13 1a31A1 LYS 369 HB2 0.03 -0.09 -0.06 -0.04 1.87 1.70 1a31A1 LYS 369 HB3 -0.07 -0.03 0.09 -0.04 1.79 1.74 1a31A1 LYS 369 HG2 0.09 0.11 -0.23 -0.04 1.46 1.39 1a31A1 LYS 369 HG3 0.25 0.04 -0.16 -0.04 1.46 1.55 1a31A1 LYS 369 HD2 -0.06 -0.05 0.01 -0.04 1.69 1.54 1a31A1 LYS 369 HD3 -0.06 0.01 0.05 -0.04 1.68 1.65 1a31A1 LYS 369 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 1a31A1 LYS 369 HE3 0.05 0.13 0.11 -0.04 2.99 3.24 1a31A1 MET 370 H 0.33 0.27 -0.16 -0.55 8.47 8.36 1a31A1 MET 370 HA 0.24 0.09 0.43 -0.75 4.52 4.52 1a31A1 MET 370 HB2 0.44 0.05 0.15 -0.04 2.15 2.75 1a31A1 MET 370 HB3 0.28 -0.04 0.15 -0.04 2.03 2.39 1a31A1 MET 370 HG2 0.30 0.35 -0.00 -0.04 2.63 3.23 1a31A1 MET 370 HG3 0.35 -0.06 -0.28 -0.04 2.56 2.53 1a31A1 MET 370 HE3 0.24 -0.01 0.01 -0.04 2.10 2.30 1a31A1 GLY 371 H -0.09 0.52 0.25 -0.55 8.43 8.57 1a31A1 GLY 371 HA2 -1.59 -0.05 0.28 -0.51 4.01 2.14 1a31A1 GLY 371 HA3 -0.84 0.17 0.60 -0.51 4.01 3.44 1a31A1 MET 372 H -0.00 0.51 -0.31 -0.55 8.47 8.12 1a31A1 MET 372 HA -0.03 0.12 0.41 -0.75 4.52 4.27 1a31A1 MET 372 HB2 -0.04 -0.00 0.09 -0.04 2.15 2.16 1a31A1 MET 372 HB3 -0.05 -0.01 0.03 -0.04 2.03 1.96 1a31A1 MET 372 HG2 -0.01 -0.02 0.03 -0.04 2.63 2.59 1a31A1 MET 372 HG3 0.02 0.19 -0.00 -0.04 2.56 2.72 1a31A1 MET 372 HE3 -0.06 -0.02 0.04 -0.04 2.10 2.02 1a31A1 LEU 373 H -0.02 0.15 0.14 -0.55 8.37 8.09 1a31A1 LEU 373 HA -0.01 0.18 0.77 -0.75 4.35 4.54 1a31A1 LEU 373 HB2 0.04 0.02 0.02 -0.04 1.64 1.68 1a31A1 LEU 373 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 1a31A1 LEU 373 HG 0.04 0.06 -0.47 -0.04 1.64 1.23 1a31A1 LEU 373 HD13 0.19 0.02 -0.08 -0.04 0.93 1.02 1a31A1 LEU 373 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 1a31A1 LYS 374 H -0.06 0.77 0.39 -0.55 8.42 8.97 1a31A1 LYS 374 HA -0.02 -0.08 0.60 -0.75 4.32 4.06 1a31A1 LYS 374 HB2 0.01 -0.09 -0.03 -0.04 1.87 1.72 1a31A1 LYS 374 HB3 -0.07 0.15 0.12 -0.04 1.79 1.96 1a31A1 LYS 374 HG2 -0.03 0.14 -0.16 -0.04 1.46 1.38 1a31A1 LYS 374 HG3 0.02 -0.04 -0.04 -0.04 1.46 1.37 1a31A1 LYS 374 HD2 0.08 0.01 -0.10 -0.04 1.69 1.64 1a31A1 LYS 374 HD3 0.07 -0.14 -0.07 -0.04 1.68 1.49 1a31A1 LYS 374 HE2 0.03 -0.08 -0.21 -0.04 2.99 2.70 1a31A1 LYS 374 HE3 -0.04 0.24 -0.18 -0.04 2.99 2.97 1a31A1 ARG 375 H 0.00 0.02 0.12 -0.55 8.46 8.06 1a31A1 ARG 375 HA 0.02 0.15 0.66 -0.75 4.34 4.42 1a31A1 ARG 375 HB2 0.02 0.00 0.07 -0.04 1.90 1.95 1a31A1 ARG 375 HB3 0.01 0.02 0.05 -0.04 1.80 1.85 1a31A1 ARG 375 HG2 0.03 -0.10 -0.07 -0.04 1.67 1.49 1a31A1 ARG 375 HG3 0.01 0.01 -0.93 -0.04 1.67 0.72 1a31A1 ARG 375 HD2 0.01 0.11 -0.08 -0.04 3.22 3.23 1a31A1 ARG 375 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.14 1a31A1 ARG 376 H 0.03 0.13 0.13 -0.55 8.46 8.18 1a31A1 ARG 376 HA -0.01 0.12 0.44 -0.75 4.34 4.14 1a31A1 ARG 376 HB2 0.05 0.02 0.08 -0.04 1.90 2.01 1a31A1 ARG 376 HB3 0.03 -0.05 0.16 -0.04 1.80 1.90 1a31A1 ARG 376 HG2 0.01 -0.02 -0.33 -0.04 1.67 1.29 1a31A1 ARG 376 HG3 0.02 0.07 -0.10 -0.04 1.67 1.63 1a31A1 ARG 376 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.14 1a31A1 ARG 376 HD3 0.03 0.04 -0.07 -0.04 3.22 3.17 1a31A1 ILE 377 H -0.09 0.24 0.14 -0.55 8.25 7.98 1a31A1 ILE 377 HA -0.07 0.01 0.45 -0.75 4.18 3.82 1a31A1 ILE 377 HB -0.44 -0.00 0.07 -0.04 1.89 1.48 1a31A1 ILE 377 HG12 -0.15 0.15 0.03 -0.04 1.49 1.47 1a31A1 ILE 377 HG13 -0.72 -0.04 -0.06 -0.04 1.21 0.35 1a31A1 ILE 377 HG23 -0.60 0.00 -0.23 -0.04 0.93 0.06 1a31A1 ILE 377 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.72 1a31A1 MET 378 H 0.01 0.09 0.19 -0.55 8.47 8.22 1a31A1 MET 378 HA -0.06 0.27 0.67 -0.75 4.52 4.65 1a31A1 MET 378 HB2 0.03 -0.08 0.10 -0.04 2.15 2.17 1a31A1 MET 378 HB3 -0.03 0.03 0.16 -0.04 2.03 2.15 1a31A1 MET 378 HG2 0.01 0.12 0.04 -0.04 2.63 2.75 1a31A1 MET 378 HG3 0.02 -0.01 0.02 -0.04 2.56 2.55 1a31A1 MET 378 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1a31A1 PRO 379 HA 0.59 0.07 0.50 -0.51 4.44 5.10 1a31A1 PRO 379 HB2 -0.17 0.05 0.07 -0.04 2.28 2.20 1a31A1 PRO 379 HB3 -0.29 0.04 0.03 -0.04 2.02 1.75 1a31A1 PRO 379 HG2 -1.23 0.08 0.07 -0.04 2.03 0.91 1a31A1 PRO 379 HG3 -1.66 0.08 0.09 -0.04 2.03 0.50 1a31A1 PRO 379 HD2 -0.50 0.08 0.23 -0.04 3.68 3.45 1a31A1 PRO 379 HD3 -0.77 0.19 0.21 -0.04 3.65 3.24 1a31A1 GLU 380 H 0.06 0.04 -0.23 -0.55 8.60 7.92 1a31A1 GLU 380 HA 0.14 0.26 0.19 -0.75 4.29 4.13 1a31A1 GLU 380 HB2 0.07 -0.08 0.03 -0.04 2.09 2.07 1a31A1 GLU 380 HB3 0.07 0.01 0.02 -0.04 1.99 2.05 1a31A1 GLU 380 HG2 0.05 -0.02 0.03 -0.04 2.34 2.35 1a31A1 GLU 380 HG3 0.06 0.08 -0.00 -0.04 2.34 2.44 1a31A1 ASP 381 H 0.13 0.52 -0.53 -0.55 8.40 7.97 1a31A1 ASP 381 HA 0.11 0.15 0.80 -0.75 4.63 4.93 1a31A1 ASP 381 HB2 0.04 0.09 0.00 -0.04 2.71 2.81 1a31A1 ASP 381 HB3 0.11 -0.06 0.16 -0.04 2.70 2.86 1a31A1 ILE 382 H 0.26 0.46 -0.15 -0.55 8.25 8.27 1a31A1 ILE 382 HA 0.19 0.22 0.96 -0.75 4.18 4.80 1a31A1 ILE 382 HB 0.57 0.11 0.28 -0.04 1.89 2.81 1a31A1 ILE 382 HG12 0.24 0.14 -0.07 -0.04 1.49 1.76 1a31A1 ILE 382 HG13 0.13 -0.01 -0.09 -0.04 1.21 1.20 1a31A1 ILE 382 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 1a31A1 ILE 382 HD13 -0.18 0.00 -0.17 -0.04 0.88 0.49 1a31A1 ILE 383 H 0.14 0.58 0.37 -0.55 8.25 8.79 1a31A1 ILE 383 HA 0.12 0.18 0.97 -0.75 4.18 4.70 1a31A1 ILE 383 HB 0.15 -0.07 0.06 -0.04 1.89 1.99 1a31A1 ILE 383 HG12 0.13 0.01 -0.21 -0.04 1.49 1.37 1a31A1 ILE 383 HG13 0.10 0.06 -0.14 -0.04 1.21 1.20 1a31A1 ILE 383 HG23 0.27 -0.01 -0.26 -0.04 0.93 0.89 1a31A1 ILE 383 HD13 0.10 -0.01 -0.14 -0.04 0.88 0.79 1a31A1 ILE 384 H -0.07 0.58 0.37 -0.55 8.25 8.58 1a31A1 ILE 384 HA -0.02 0.19 1.01 -0.75 4.18 4.60 1a31A1 ILE 384 HB -0.36 -0.04 0.24 -0.04 1.89 1.69 1a31A1 ILE 384 HG12 -1.10 -0.04 -0.05 -0.04 1.49 0.26 1a31A1 ILE 384 HG13 -2.11 0.08 0.02 -0.04 1.21 -0.84 1a31A1 ILE 384 HG23 -0.19 0.01 -0.11 -0.04 0.93 0.59 1a31A1 ILE 384 HD13 -0.76 0.01 0.03 -0.04 0.88 0.12 1a31A1 ASN 385 H 0.14 0.85 0.36 -0.55 8.53 9.33 1a31A1 ASN 385 HA -0.10 0.29 1.06 -0.75 4.76 5.26 1a31A1 ASN 385 HB2 -0.60 -0.12 -0.26 -0.04 2.88 1.86 1a31A1 ASN 385 HB3 -0.33 0.22 0.09 -0.04 2.79 2.72 1a31A1 ASN 385 HD21 -0.09 0.06 -0.10 -0.04 7.03 6.86 1a31A1 ASN 385 HD22 -0.61 0.38 -0.12 -0.04 7.74 7.35 1a31A1 CYS 386 H 0.02 0.61 0.39 -0.55 8.50 8.97 1a31A1 CYS 386 HA -0.36 0.00 0.37 -0.75 4.58 3.84 1a31A1 CYS 386 HB2 -0.28 0.22 0.38 -0.04 2.97 3.24 1a31A1 CYS 386 HB3 -0.26 0.06 0.11 -0.04 2.97 2.83 1a31A1 SER 387 H -0.48 0.33 0.29 -0.55 8.46 8.06 1a31A1 SER 387 HA 0.36 0.08 0.62 -0.75 4.49 4.79 1a31A1 SER 387 HB2 0.12 -0.00 0.20 -0.04 3.95 4.23 1a31A1 SER 387 HB3 0.12 0.09 0.10 -0.04 3.93 4.21 1a31A1 LYS 388 H -0.00 0.14 0.20 -0.55 8.42 8.20 1a31A1 LYS 388 HA -1.17 0.15 0.48 -0.75 4.32 3.03 1a31A1 LYS 388 HB2 -0.06 -0.05 0.10 -0.04 1.87 1.82 1a31A1 LYS 388 HB3 -0.16 0.04 0.04 -0.04 1.79 1.67 1a31A1 LYS 388 HG2 -0.09 0.05 0.11 -0.04 1.46 1.49 1a31A1 LYS 388 HG3 0.01 -0.05 0.19 -0.04 1.46 1.57 1a31A1 LYS 388 HD2 0.01 -0.02 0.08 -0.04 1.69 1.73 1a31A1 LYS 388 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 1a31A1 LYS 388 HE2 0.02 -0.02 0.07 -0.04 2.99 3.02 1a31A1 LYS 388 HE3 0.07 0.00 0.08 -0.04 2.99 3.10 1a31A1 ASP 389 H 0.01 0.01 -0.14 -0.55 8.40 7.72 1a31A1 ASP 389 HA 0.01 0.19 0.67 -0.75 4.63 4.74 1a31A1 ASP 389 HB2 0.10 0.02 0.11 -0.04 2.71 2.91 1a31A1 ASP 389 HB3 0.06 -0.01 0.05 -0.04 2.70 2.76 1a31A1 ALA 390 H -0.07 0.30 -0.65 -0.55 8.40 7.43 1a31A1 ALA 390 HA 0.15 0.10 0.79 -0.75 4.34 4.62 1a31A1 ALA 390 HB3 -0.34 -0.00 0.00 -0.04 1.41 1.03 1a31A1 LYS 391 H 0.06 0.07 0.10 -0.55 8.42 8.09 1a31A1 LYS 391 HA 0.03 0.04 0.52 -0.75 4.32 4.16 1a31A1 LYS 391 HB2 0.04 -0.03 0.09 -0.04 1.87 1.93 1a31A1 LYS 391 HB3 0.02 -0.04 0.12 -0.04 1.79 1.86 1a31A1 LYS 391 HG2 0.04 0.16 -0.48 -0.04 1.46 1.14 1a31A1 LYS 391 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.40 1a31A1 LYS 391 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 1a31A1 LYS 391 HD3 0.03 0.01 -0.06 -0.04 1.68 1.62 1a31A1 LYS 391 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1a31A1 LYS 391 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 1a31A1 VAL 392 H 0.05 0.08 0.14 -0.55 8.24 7.97 1a31A1 VAL 392 HA -0.01 0.11 0.41 -0.75 4.13 3.87 1a31A1 VAL 392 HB 0.13 -0.08 0.07 -0.04 2.12 2.20 1a31A1 VAL 392 HG13 0.22 0.06 -0.12 -0.04 0.97 1.08 1a31A1 VAL 392 HG23 0.12 0.01 0.00 -0.04 0.95 1.04 1a31A1 PRO 393 HA 0.15 -0.01 0.46 -0.51 4.44 4.53 1a31A1 PRO 393 HB2 0.40 0.16 -0.21 -0.04 2.28 2.59 1a31A1 PRO 393 HB3 0.06 0.04 0.00 -0.04 2.02 2.08 1a31A1 PRO 393 HG2 -0.06 -0.04 0.03 -0.04 2.03 1.91 1a31A1 PRO 393 HG3 -0.25 -0.06 -0.06 -0.04 2.03 1.61 1a31A1 PRO 393 HD2 -0.14 -0.02 0.19 -0.04 3.68 3.66 1a31A1 PRO 393 HD3 -0.26 0.26 0.25 -0.04 3.65 3.86 1a31A1 SER 394 H 0.20 0.07 0.17 -0.55 8.46 8.36 1a31A1 SER 394 HA 0.15 0.11 0.69 -0.75 4.49 4.69 1a31A1 SER 394 HB2 -0.00 0.07 0.03 -0.04 3.95 4.01 1a31A1 SER 394 HB3 0.06 -0.04 0.07 -0.04 3.93 3.99 1a31A1 PRO 395 HA -0.99 0.12 0.41 -0.51 4.44 3.47 1a31A1 PRO 395 HB2 -0.77 0.03 -0.21 -0.04 2.28 1.29 1a31A1 PRO 395 HB3 -2.55 -0.02 -0.10 -0.04 2.02 -0.69 1a31A1 PRO 395 HG2 -0.43 0.10 -0.17 -0.04 2.03 1.50 1a31A1 PRO 395 HG3 -0.72 -0.12 -0.07 -0.04 2.03 1.08 1a31A1 PRO 395 HD2 -0.26 0.03 0.20 -0.04 3.68 3.61 1a31A1 PRO 395 HD3 -1.02 0.18 0.14 -0.04 3.65 2.90 1a31A1 PRO 396 HA -0.08 0.10 0.40 -0.51 4.44 4.35 1a31A1 PRO 396 HB2 -0.29 -0.03 -0.07 -0.04 2.28 1.85 1a31A1 PRO 396 HB3 -0.17 0.04 0.06 -0.04 2.02 1.91 1a31A1 PRO 396 HG2 -0.89 -0.01 0.06 -0.04 2.03 1.15 1a31A1 PRO 396 HG3 -0.20 0.09 0.07 -0.04 2.03 1.94 1a31A1 PRO 396 HD2 -0.62 -0.00 0.12 -0.04 3.68 3.14 1a31A1 PRO 396 HD3 -0.28 0.17 0.15 -0.04 3.65 3.64 1a31A1 PRO 397 HA -0.05 0.01 0.44 -0.51 4.44 4.33 1a31A1 PRO 397 HB2 -0.01 -0.00 0.10 -0.04 2.28 2.32 1a31A1 PRO 397 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 1a31A1 PRO 397 HG2 -0.00 0.01 0.09 -0.04 2.03 2.08 1a31A1 PRO 397 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 1a31A1 PRO 397 HD2 -0.01 0.07 0.20 -0.04 3.68 3.89 1a31A1 PRO 397 HD3 -0.02 0.19 0.21 -0.04 3.65 3.99 1a31A1 GLY 398 H -0.08 0.13 0.20 -0.55 8.43 8.14 1a31A1 GLY 398 HA2 -0.13 -0.03 0.34 -0.51 4.01 3.67 1a31A1 GLY 398 HA3 -0.17 0.10 0.67 -0.51 4.01 4.10 1a31A1 HIS 399 H -0.09 0.28 -0.02 -0.55 8.41 8.04 1a31A1 HIS 399 HA -0.13 0.16 0.92 -0.75 4.63 4.82 1a31A1 HIS 399 HB2 -0.30 0.32 -0.11 -0.04 3.26 3.12 1a31A1 HIS 399 HB3 -0.27 -0.14 0.07 -0.04 3.20 2.82 1a31A1 HIS 399 HD2 -0.18 0.14 -0.47 -0.04 6.97 6.41 1a31A1 HIS 399 HE1 -0.12 -0.06 0.00 -0.04 7.75 7.53 1a31A1 LYS 400 H -0.00 0.25 0.13 -0.55 8.42 8.24 1a31A1 LYS 400 HA -0.22 0.10 0.62 -0.75 4.32 4.06 1a31A1 LYS 400 HB2 0.00 -0.06 -0.03 -0.04 1.87 1.74 1a31A1 LYS 400 HB3 0.03 0.15 0.06 -0.04 1.79 1.99 1a31A1 LYS 400 HG2 -0.04 0.01 0.04 -0.04 1.46 1.43 1a31A1 LYS 400 HG3 -0.07 0.05 -0.61 -0.04 1.46 0.80 1a31A1 LYS 400 HD2 -0.02 -0.04 -0.09 -0.04 1.69 1.51 1a31A1 LYS 400 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1a31A1 LYS 400 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1a31A1 LYS 400 HE3 -0.04 -0.00 -0.09 -0.04 2.99 2.81 1a31A1 TRP 401 H 0.01 0.09 0.09 -0.55 7.97 7.62 1a31A1 TRP 401 HA 0.10 0.27 0.68 -0.75 4.62 4.92 1a31A1 TRP 401 HB2 0.08 -0.08 -0.06 -0.04 3.23 3.13 1a31A1 TRP 401 HB3 0.11 0.17 0.22 -0.04 3.23 3.69 1a31A1 TRP 401 HD1 0.07 -0.07 -0.01 -0.04 7.22 7.17 1a31A1 TRP 401 HE1 0.07 0.74 0.10 -0.04 10.20 11.07 1a31A1 TRP 401 HE3 0.19 0.11 0.13 -0.04 7.59 7.97 1a31A1 TRP 401 HZ2 0.12 0.06 -0.66 -0.04 7.44 6.92 1a31A1 TRP 401 HZ3 0.46 -0.05 -0.00 -0.04 7.13 7.51 1a31A1 TRP 401 HH2 0.25 0.10 -0.08 -0.04 7.19 7.42 1a31A1 LYS 402 H 0.34 0.65 0.26 -0.55 8.42 9.11 1a31A1 LYS 402 HA 0.15 0.08 0.46 -0.75 4.32 4.26 1a31A1 LYS 402 HB2 0.17 -0.08 -0.43 -0.04 1.87 1.48 1a31A1 LYS 402 HB3 0.16 -0.06 -0.33 -0.04 1.79 1.52 1a31A1 LYS 402 HG2 0.10 -0.09 -0.13 -0.04 1.46 1.30 1a31A1 LYS 402 HG3 0.10 0.07 0.09 -0.04 1.46 1.68 1a31A1 LYS 402 HD2 0.11 -0.00 0.01 -0.04 1.69 1.76 1a31A1 LYS 402 HD3 0.10 -0.04 -0.18 -0.04 1.68 1.52 1a31A1 LYS 402 HE2 0.06 -0.04 -0.05 -0.04 2.99 2.92 1a31A1 LYS 402 HE3 0.06 -0.00 0.01 -0.04 2.99 3.02 1a31A1 GLU 403 H 0.21 0.41 0.16 -0.55 8.60 8.83 1a31A1 GLU 403 HA 0.13 0.11 0.49 -0.75 4.29 4.27 1a31A1 GLU 403 HB2 0.10 0.16 -0.19 -0.04 2.09 2.12 1a31A1 GLU 403 HB3 0.11 -0.09 -0.21 -0.04 1.99 1.77 1a31A1 GLU 403 HG2 0.06 0.06 -0.13 -0.04 2.34 2.29 1a31A1 GLU 403 HG3 0.07 0.02 0.04 -0.04 2.34 2.42 1a31A1 VAL 404 H 0.05 0.27 0.16 -0.55 8.24 8.18 1a31A1 VAL 404 HA -0.04 0.23 1.03 -0.75 4.13 4.59 1a31A1 VAL 404 HB 0.00 -0.05 0.09 -0.04 2.12 2.12 1a31A1 VAL 404 HG13 -0.09 0.02 -0.06 -0.04 0.97 0.80 1a31A1 VAL 404 HG23 0.16 0.00 -0.14 -0.04 0.95 0.94 1a31A1 ARG 405 H -0.12 0.88 0.40 -0.55 8.46 9.06 1a31A1 ARG 405 HA -0.29 0.18 0.80 -0.75 4.34 4.28 1a31A1 ARG 405 HB2 -0.04 -0.08 0.09 -0.04 1.90 1.83 1a31A1 ARG 405 HB3 0.00 0.03 -0.17 -0.04 1.80 1.62 1a31A1 ARG 405 HG2 0.06 0.10 -0.13 -0.04 1.67 1.66 1a31A1 ARG 405 HG3 -0.13 -0.11 -0.15 -0.04 1.67 1.24 1a31A1 ARG 405 HD2 0.16 -0.01 -0.12 -0.04 3.22 3.21 1a31A1 ARG 405 HD3 0.04 -0.04 -0.08 -0.04 3.22 3.10 1a31A1 HIS 406 H -0.10 0.17 0.00 -0.55 8.41 7.94 1a31A1 HIS 406 HA 0.12 0.46 0.83 -0.75 4.63 5.29 1a31A1 HIS 406 HB2 0.05 -0.07 0.25 -0.04 3.26 3.46 1a31A1 HIS 406 HB3 0.12 -0.14 0.17 -0.04 3.20 3.31 1a31A1 HIS 406 HD2 0.04 -0.04 -0.02 -0.04 6.97 6.90 1a31A1 HIS 406 HE1 0.00 0.04 -0.15 -0.04 7.75 7.60 1a31A1 ASP 407 H 0.01 0.26 -0.12 -0.55 8.40 8.00 1a31A1 ASP 407 HA -0.09 0.18 0.91 -0.75 4.63 4.87 1a31A1 ASP 407 HB2 -0.06 0.05 -0.01 -0.04 2.71 2.64 1a31A1 ASP 407 HB3 -0.20 0.05 0.13 -0.04 2.70 2.64 1a31A1 ASN 408 H -0.38 0.26 0.02 -0.55 8.53 7.89 1a31A1 ASN 408 HA -2.07 0.19 0.23 -0.75 4.76 2.35 1a31A1 ASN 408 HB2 -1.53 0.15 0.20 -0.04 2.88 1.66 1a31A1 ASN 408 HB3 -1.15 -0.02 0.02 -0.04 2.79 1.61 1a31A1 ASN 408 HD21 -0.23 -0.01 0.03 -0.04 7.03 6.79 1a31A1 ASN 408 HD22 -0.34 0.15 0.14 -0.04 7.74 7.64 1a31A1 LYS 409 H -0.33 0.03 -0.82 -0.55 8.42 6.74 1a31A1 LYS 409 HA -0.27 0.18 0.76 -0.75 4.32 4.24 1a31A1 LYS 409 HB2 -0.12 -0.02 -0.09 -0.04 1.87 1.59 1a31A1 LYS 409 HB3 -0.12 0.05 0.04 -0.04 1.79 1.72 1a31A1 LYS 409 HG2 -0.20 -0.16 -0.12 -0.04 1.46 0.94 1a31A1 LYS 409 HG3 -0.11 0.01 -0.04 -0.04 1.46 1.28 1a31A1 LYS 409 HD2 -0.11 0.02 -0.01 -0.04 1.69 1.54 1a31A1 LYS 409 HD3 -0.19 0.12 -0.05 -0.04 1.68 1.52 1a31A1 LYS 409 HE2 -0.13 0.06 -0.03 -0.04 2.99 2.86 1a31A1 LYS 409 HE3 -0.20 -0.06 -0.11 -0.04 2.99 2.58 1a31A1 VAL 410 H -0.25 0.34 0.04 -0.55 8.24 7.81 1a31A1 VAL 410 HA -0.06 0.21 0.87 -0.75 4.13 4.41 1a31A1 VAL 410 HB -0.15 -0.15 0.10 -0.04 2.12 1.89 1a31A1 VAL 410 HG13 0.09 -0.00 -0.11 -0.04 0.97 0.90 1a31A1 VAL 410 HG23 -0.78 0.05 -0.06 -0.04 0.95 0.13 1a31A1 THR 411 H 0.04 0.09 0.10 -0.55 8.28 7.97 1a31A1 THR 411 HA 0.21 0.27 0.80 -0.75 4.39 4.92 1a31A1 THR 411 HB 0.09 -0.04 0.08 -0.04 4.32 4.41 1a31A1 THR 411 HG23 0.04 0.03 -0.12 -0.04 1.22 1.12 1a31A1 TRP 412 H -0.24 -0.02 -0.10 -0.55 7.97 7.07 1a31A1 TRP 412 HA -0.03 0.18 0.73 -0.75 4.62 4.76 1a31A1 TRP 412 HB2 0.09 0.10 0.03 -0.04 3.23 3.41 1a31A1 TRP 412 HB3 -0.14 -0.06 -0.04 -0.04 3.23 2.95 1a31A1 TRP 412 HD1 -0.31 -0.08 0.01 -0.04 7.22 6.79 1a31A1 TRP 412 HE1 -0.02 0.00 -0.06 -0.04 10.20 10.08 1a31A1 TRP 412 HE3 0.10 -0.00 -0.76 -0.04 7.59 6.88 1a31A1 TRP 412 HZ2 0.10 -0.01 -0.13 -0.04 7.44 7.36 1a31A1 TRP 412 HZ3 0.06 0.14 -0.48 -0.04 7.13 6.80 1a31A1 TRP 412 HH2 0.07 0.00 -0.23 -0.04 7.19 6.99 1a31A1 LEU 413 H 0.18 0.54 0.38 -0.55 8.37 8.91 1a31A1 LEU 413 HA -0.15 0.27 0.81 -0.75 4.35 4.52 1a31A1 LEU 413 HB2 -0.38 -0.00 -0.04 -0.04 1.64 1.17 1a31A1 LEU 413 HB3 -1.41 0.03 0.05 -0.04 1.64 0.27 1a31A1 LEU 413 HG -0.11 0.05 -0.02 -0.04 1.64 1.52 1a31A1 LEU 413 HD13 -0.29 -0.01 -0.18 -0.04 0.93 0.41 1a31A1 LEU 413 HD23 -0.21 -0.02 -0.24 -0.04 0.89 0.38 1a31A1 VAL 414 H 0.32 0.15 0.31 -0.55 8.24 8.47 1a31A1 VAL 414 HA 0.31 0.39 0.88 -0.75 4.13 4.96 1a31A1 VAL 414 HB 0.14 -0.11 0.06 -0.04 2.12 2.18 1a31A1 VAL 414 HG13 0.15 0.02 -0.06 -0.04 0.97 1.04 1a31A1 VAL 414 HG23 -0.01 -0.00 -0.17 -0.04 0.95 0.72 1a31A1 SER 415 H 0.14 0.56 0.37 -0.55 8.46 8.99 1a31A1 SER 415 HA -0.32 0.27 0.76 -0.75 4.49 4.45 1a31A1 SER 415 HB2 -1.11 -0.01 0.09 -0.04 3.95 2.89 1a31A1 SER 415 HB3 -1.16 -0.04 -0.14 -0.04 3.93 2.55 1a31A1 TRP 416 H -0.64 0.54 0.40 -0.55 7.97 7.72 1a31A1 TRP 416 HA -0.14 0.14 0.45 -0.75 4.62 4.33 1a31A1 TRP 416 HB2 -0.06 0.10 0.12 -0.04 3.23 3.35 1a31A1 TRP 416 HB3 -0.08 0.12 -0.09 -0.04 3.23 3.13 1a31A1 TRP 416 HD1 -0.08 0.17 -0.52 -0.04 7.22 6.76 1a31A1 TRP 416 HE1 -0.08 -0.03 -0.14 -0.04 10.20 9.91 1a31A1 TRP 416 HE3 -0.14 -0.01 -0.45 -0.04 7.59 6.95 1a31A1 TRP 416 HZ2 -0.09 -0.02 -0.02 -0.04 7.44 7.26 1a31A1 TRP 416 HZ3 -0.11 0.04 -0.36 -0.04 7.13 6.66 1a31A1 TRP 416 HH2 -0.10 0.07 -0.10 -0.04 7.19 7.02 1a31A1 THR 417 H 0.13 0.25 0.15 -0.55 8.28 8.26 1a31A1 THR 417 HA -0.24 0.23 1.04 -0.75 4.39 4.67 1a31A1 THR 417 HB 0.00 -0.02 0.10 -0.04 4.32 4.37 1a31A1 THR 417 HG23 -0.06 0.04 -0.28 -0.04 1.22 0.88 1a31A1 GLU 418 H -0.22 0.58 0.27 -0.55 8.60 8.68 1a31A1 GLU 418 HA 0.15 0.09 0.55 -0.75 4.29 4.33 1a31A1 GLU 418 HB2 -0.09 0.08 0.04 -0.04 2.09 2.08 1a31A1 GLU 418 HB3 -0.16 0.06 0.11 -0.04 1.99 1.96 1a31A1 GLU 418 HG2 -0.05 -0.18 -0.12 -0.04 2.34 1.96 1a31A1 GLU 418 HG3 -0.03 0.12 -0.03 -0.04 2.34 2.36 1a31A1 ASN 419 H 0.04 0.17 0.18 -0.55 8.53 8.37 1a31A1 ASN 419 HA -0.02 0.18 0.37 -0.75 4.76 4.54 1a31A1 ASN 419 HB2 -0.01 0.06 0.09 -0.04 2.88 2.98 1a31A1 ASN 419 HB3 0.02 0.06 0.10 -0.04 2.79 2.93 1a31A1 ASN 419 HD21 -0.02 0.36 0.20 -0.04 7.03 7.52 1a31A1 ASN 419 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.69 1a31A1 ILE 420 H -0.10 0.01 -0.15 -0.55 8.25 7.46 1a31A1 ILE 420 HA -0.14 0.25 0.56 -0.75 4.18 4.09 1a31A1 ILE 420 HB -0.37 -0.07 -0.01 -0.04 1.89 1.40 1a31A1 ILE 420 HG12 -0.15 0.06 -0.16 -0.04 1.49 1.19 1a31A1 ILE 420 HG13 -0.11 -0.06 -0.18 -0.04 1.21 0.82 1a31A1 ILE 420 HG23 -0.72 0.01 -0.14 -0.04 0.93 0.03 1a31A1 ILE 420 HD13 -0.09 -0.01 -0.44 -0.04 0.88 0.30 1a31A1 GLN 421 H -0.14 -0.03 -0.17 -0.55 8.47 7.57 1a31A1 GLN 421 HA -0.09 0.30 0.80 -0.75 4.36 4.62 1a31A1 GLN 421 HB2 -0.11 -0.10 -0.03 -0.04 2.15 1.87 1a31A1 GLN 421 HB3 -0.06 0.02 0.10 -0.04 2.02 2.04 1a31A1 GLN 421 HG2 -0.20 0.30 -0.34 -0.04 2.40 2.12 1a31A1 GLN 421 HG3 -0.36 -0.11 -0.31 -0.04 2.39 1.57 1a31A1 GLN 421 HE21 0.22 -0.07 -0.00 -0.04 6.97 7.08 1a31A1 GLN 421 HE22 0.04 0.10 0.01 -0.04 7.69 7.81 1a31A1 GLY 422 H -0.08 0.17 -0.10 -0.55 8.43 7.87 1a31A1 GLY 422 HA2 -0.06 0.13 0.30 -0.51 4.01 3.88 1a31A1 GLY 422 HA3 -0.05 0.06 0.38 -0.51 4.01 3.89 1a31A1 SER 423 H -0.11 -0.10 -0.30 -0.55 8.46 7.40 1a31A1 SER 423 HA -0.11 0.17 0.65 -0.75 4.49 4.44 1a31A1 SER 423 HB2 -0.12 0.01 0.07 -0.04 3.95 3.88 1a31A1 SER 423 HB3 -0.08 0.03 -0.03 -0.04 3.93 3.81 1a31A1 ILE 424 H -0.23 0.14 0.14 -0.55 8.25 7.75 1a31A1 ILE 424 HA -0.48 0.26 0.94 -0.75 4.18 4.15 1a31A1 ILE 424 HB -0.50 -0.05 0.09 -0.04 1.89 1.39 1a31A1 ILE 424 HG12 -0.23 0.04 -0.15 -0.04 1.49 1.11 1a31A1 ILE 424 HG13 -0.19 -0.06 -0.13 -0.04 1.21 0.78 1a31A1 ILE 424 HG23 -0.85 0.01 -0.14 -0.04 0.93 -0.08 1a31A1 ILE 424 HD13 -0.10 -0.00 -0.04 -0.04 0.88 0.70 1a31A1 LYS 425 H -1.06 0.88 0.45 -0.55 8.42 8.12 1a31A1 LYS 425 HA -0.72 0.10 0.83 -0.75 4.32 3.77 1a31A1 LYS 425 HB2 -2.87 0.02 0.05 -0.04 1.87 -0.98 1a31A1 LYS 425 HB3 -1.44 0.06 -0.02 -0.04 1.79 0.35 1a31A1 LYS 425 HG2 -0.64 -0.06 -0.09 -0.04 1.46 0.63 1a31A1 LYS 425 HG3 -0.45 0.01 -0.04 -0.04 1.46 0.93 1a31A1 LYS 425 HD2 -0.33 0.04 0.02 -0.04 1.69 1.38 1a31A1 LYS 425 HD3 -0.38 0.06 -0.15 -0.04 1.68 1.18 1a31A1 LYS 425 HE2 -0.12 -0.01 -0.08 -0.04 2.99 2.74 1a31A1 LYS 425 HE3 -0.15 -0.08 -0.08 -0.04 2.99 2.65 1a31A1 TYR 426 H -0.38 0.17 0.17 -0.55 8.29 7.70 1a31A1 TYR 426 HA -0.35 0.33 1.11 -0.75 4.56 4.89 1a31A1 TYR 426 HB2 -0.17 -0.06 -0.06 -0.04 3.06 2.73 1a31A1 TYR 426 HB3 -0.11 0.02 -0.01 -0.04 2.98 2.84 1a31A1 TYR 426 HD2 -0.90 0.04 -0.07 -0.04 7.15 6.18 1a31A1 TYR 426 HE2 -0.87 0.01 -0.08 -0.04 6.85 5.87 1a31A1 ILE 427 H 0.18 0.64 0.30 -0.55 8.25 8.82 1a31A1 ILE 427 HA 0.10 0.23 0.95 -0.75 4.18 4.70 1a31A1 ILE 427 HB 0.11 -0.16 0.19 -0.04 1.89 1.99 1a31A1 ILE 427 HG12 0.19 0.17 -0.09 -0.04 1.49 1.72 1a31A1 ILE 427 HG13 0.32 -0.10 -0.26 -0.04 1.21 1.12 1a31A1 ILE 427 HG23 0.06 0.07 -0.13 -0.04 0.93 0.89 1a31A1 ILE 427 HD13 0.08 -0.01 -0.16 -0.04 0.88 0.74 1a31A1 MET 428 H 0.06 0.18 0.11 -0.55 8.47 8.28 1a31A1 MET 428 HA 0.07 0.21 0.89 -0.75 4.52 4.93 1a31A1 MET 428 HB2 0.05 0.03 -0.02 -0.04 2.15 2.17 1a31A1 MET 428 HB3 0.05 -0.02 0.12 -0.04 2.03 2.13 1a31A1 MET 428 HG2 0.13 0.07 -0.18 -0.04 2.63 2.60 1a31A1 MET 428 HG3 0.14 -0.07 -0.46 -0.04 2.56 2.13 1a31A1 MET 428 HE3 -0.26 -0.03 -0.09 -0.04 2.10 1.68 1a31A1 LEU 429 H 0.03 0.15 0.13 -0.55 8.37 8.14 1a31A1 LEU 429 HA 0.00 0.09 0.89 -0.75 4.35 4.58 1a31A1 LEU 429 HB2 0.03 -0.06 0.09 -0.04 1.64 1.66 1a31A1 LEU 429 HB3 0.02 0.04 0.15 -0.04 1.64 1.81 1a31A1 LEU 429 HG -0.01 0.03 -0.01 -0.04 1.64 1.62 1a31A1 LEU 429 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1a31A1 LEU 429 HD23 -0.02 0.04 -0.26 -0.04 0.89 0.61 1a31A1 ASN 430 H -0.01 0.63 0.15 -0.55 8.53 8.75 1a31A1 ASN 430 HA -0.00 0.12 0.30 -0.75 4.76 4.43 1a31A1 ASN 430 HB2 -0.04 0.12 -0.10 -0.04 2.88 2.82 1a31A1 ASN 430 HB3 0.00 -0.14 -0.03 -0.04 2.79 2.58 1a31A1 ASN 430 HD21 -0.02 0.06 0.02 -0.04 7.03 7.05 1a31A1 ASN 430 HD22 -0.00 -0.04 -0.02 -0.04 7.74 7.64 1a31A1 PRO 431 HA 0.05 0.11 0.55 -0.51 4.44 4.64 1a31A1 PRO 431 HB2 -0.04 0.00 0.06 -0.04 2.28 2.26 1a31A1 PRO 431 HB3 0.01 0.09 0.10 -0.04 2.02 2.17 1a31A1 PRO 431 HG2 -0.03 0.05 0.08 -0.04 2.03 2.09 1a31A1 PRO 431 HG3 0.01 0.08 0.08 -0.04 2.03 2.15 1a31A1 PRO 431 HD2 -0.02 0.08 0.21 -0.04 3.68 3.91 1a31A1 PRO 431 HD3 -0.00 0.15 0.18 -0.04 3.65 3.94 1a31A1 SER 432 H 0.01 0.08 -0.20 -0.55 8.46 7.80 1a31A1 SER 432 HA 0.07 0.23 0.41 -0.75 4.49 4.45 1a31A1 SER 432 HB2 0.04 0.07 0.06 -0.04 3.95 4.08 1a31A1 SER 432 HB3 -0.00 -0.03 -0.15 -0.04 3.93 3.70 1a31A1 SER 433 H 0.05 0.33 -0.98 -0.55 8.46 7.32 1a31A1 SER 433 HA 0.06 0.08 0.48 -0.75 4.49 4.36 1a31A1 SER 433 HB2 0.06 0.00 0.01 -0.04 3.95 3.98 1a31A1 SER 433 HB3 0.06 -0.19 0.02 -0.04 3.93 3.78 1a31A1 ARG 434 H 0.08 0.16 0.21 -0.55 8.46 8.36 1a31A1 ARG 434 HA 0.09 0.13 0.34 -0.75 4.34 4.14 1a31A1 ARG 434 HB2 0.09 0.07 0.14 -0.04 1.90 2.16 1a31A1 ARG 434 HB3 0.10 -0.05 0.21 -0.04 1.80 2.01 1a31A1 ARG 434 HG2 0.08 -0.01 -0.13 -0.04 1.67 1.57 1a31A1 ARG 434 HG3 0.10 0.02 0.02 -0.04 1.67 1.78 1a31A1 ARG 434 HD2 0.11 0.00 -0.01 -0.04 3.22 3.28 1a31A1 ARG 434 HD3 0.12 -0.04 0.01 -0.04 3.22 3.26 1a31A1 ILE 435 H 0.08 0.03 -0.04 -0.55 8.25 7.77 1a31A1 ILE 435 HA 0.05 0.14 0.34 -0.75 4.18 3.96 1a31A1 ILE 435 HB 0.09 0.00 0.12 -0.04 1.89 2.07 1a31A1 ILE 435 HG12 0.06 -0.03 -0.05 -0.04 1.49 1.43 1a31A1 ILE 435 HG13 0.06 0.04 0.10 -0.04 1.21 1.37 1a31A1 ILE 435 HG23 0.06 -0.01 -0.07 -0.04 0.93 0.87 1a31A1 ILE 435 HD13 0.18 0.04 0.00 -0.04 0.88 1.06 1a31A1 LYS 436 H 0.06 -0.02 -0.39 -0.55 8.42 7.52 1a31A1 LYS 436 HA 0.05 0.06 0.49 -0.75 4.32 4.16 1a31A1 LYS 436 HB2 0.07 0.04 0.17 -0.04 1.87 2.10 1a31A1 LYS 436 HB3 0.07 0.01 0.07 -0.04 1.79 1.90 1a31A1 LYS 436 HG2 0.04 -0.16 -0.05 -0.04 1.46 1.26 1a31A1 LYS 436 HG3 0.04 0.21 -0.12 -0.04 1.46 1.55 1a31A1 LYS 436 HD2 0.04 -0.00 0.02 -0.04 1.69 1.71 1a31A1 LYS 436 HD3 0.04 -0.04 -0.07 -0.04 1.68 1.56 1a31A1 LYS 436 HE2 0.03 0.16 -0.03 -0.04 2.99 3.10 1a31A1 LYS 436 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 1a31A1 GLY 437 H 0.09 0.83 0.08 -0.55 8.43 8.89 1a31A1 GLY 437 HA2 0.20 0.00 0.37 -0.51 4.01 4.07 1a31A1 GLY 437 HA3 0.12 0.10 0.36 -0.51 4.01 4.07 1a31A1 GLU 438 H 0.02 0.65 -0.28 -0.55 8.60 8.44 1a31A1 GLU 438 HA -0.02 -0.04 0.45 -0.75 4.29 3.93 1a31A1 GLU 438 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 1a31A1 GLU 438 HB3 -0.01 0.17 0.13 -0.04 1.99 2.24 1a31A1 GLU 438 HG2 -0.12 -0.01 -0.18 -0.04 2.34 1.99 1a31A1 GLU 438 HG3 -0.18 -0.07 0.06 -0.04 2.34 2.10 1a31A1 LYS 439 H -0.01 0.54 -0.14 -0.55 8.42 8.26 1a31A1 LYS 439 HA -0.06 0.01 0.46 -0.75 4.32 3.97 1a31A1 LYS 439 HB2 0.02 0.14 0.19 -0.04 1.87 2.18 1a31A1 LYS 439 HB3 -0.01 -0.09 0.02 -0.04 1.79 1.68 1a31A1 LYS 439 HG2 -0.03 -0.06 0.07 -0.04 1.46 1.40 1a31A1 LYS 439 HG3 -0.01 0.19 0.16 -0.04 1.46 1.76 1a31A1 LYS 439 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 1a31A1 LYS 439 HD3 -0.00 -0.07 0.02 -0.04 1.68 1.58 1a31A1 LYS 439 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 1a31A1 LYS 439 HE3 0.02 0.41 -0.02 -0.04 2.99 3.36 1a31A1 ASP 440 H 0.06 0.45 -0.13 -0.55 8.40 8.22 1a31A1 ASP 440 HA 0.10 0.01 0.44 -0.75 4.63 4.43 1a31A1 ASP 440 HB2 0.24 0.05 0.11 -0.04 2.71 3.07 1a31A1 ASP 440 HB3 0.47 0.05 0.02 -0.04 2.70 3.20 1a31A1 TRP 441 H -0.14 0.61 -0.11 -0.55 7.97 7.78 1a31A1 TRP 441 HA -0.59 -0.03 0.45 -0.75 4.62 3.70 1a31A1 TRP 441 HB2 -1.65 -0.00 0.09 -0.04 3.23 1.63 1a31A1 TRP 441 HB3 -0.52 0.17 0.23 -0.04 3.23 3.06 1a31A1 TRP 441 HD1 -0.08 -0.08 -0.03 -0.04 7.22 6.99 1a31A1 TRP 441 HE1 0.03 -0.01 -0.04 -0.04 10.20 10.14 1a31A1 TRP 441 HE3 -0.33 0.00 -0.01 -0.04 7.59 7.22 1a31A1 TRP 441 HZ2 0.02 0.00 -0.01 -0.04 7.44 7.41 1a31A1 TRP 441 HZ3 -0.05 -0.02 -0.01 -0.04 7.13 7.01 1a31A1 TRP 441 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.14 1a31A1 GLN 442 H -0.14 0.67 -0.04 -0.55 8.47 8.42 1a31A1 GLN 442 HA -0.23 -0.04 0.36 -0.75 4.36 3.70 1a31A1 GLN 442 HB2 -0.26 0.05 0.18 -0.04 2.15 2.08 1a31A1 GLN 442 HB3 -0.11 0.14 0.23 -0.04 2.02 2.24 1a31A1 GLN 442 HG2 -0.10 -0.06 -0.03 -0.04 2.40 2.17 1a31A1 GLN 442 HG3 -0.19 -0.03 0.08 -0.04 2.39 2.20 1a31A1 GLN 442 HE21 -0.08 -0.01 -0.00 -0.04 6.97 6.84 1a31A1 GLN 442 HE22 -0.09 -0.02 0.00 -0.04 7.69 7.54 1a31A1 LYS 443 H -0.01 0.62 -0.22 -0.55 8.42 8.27 1a31A1 LYS 443 HA -0.04 -0.06 0.29 -0.75 4.32 3.75 1a31A1 LYS 443 HB2 -0.06 0.07 0.16 -0.04 1.87 2.00 1a31A1 LYS 443 HB3 -0.23 0.18 0.19 -0.04 1.79 1.89 1a31A1 LYS 443 HG2 -0.24 -0.04 -0.13 -0.04 1.46 1.01 1a31A1 LYS 443 HG3 -0.09 -0.09 0.03 -0.04 1.46 1.27 1a31A1 LYS 443 HD2 -0.09 -0.08 -0.01 -0.04 1.69 1.47 1a31A1 LYS 443 HD3 -0.08 -0.03 -0.00 -0.04 1.68 1.53 1a31A1 LYS 443 HE2 -0.85 0.03 -0.00 -0.04 2.99 2.12 1a31A1 LYS 443 HE3 -0.44 -0.00 0.00 -0.04 2.99 2.50 1a31A1 TYR 444 H 0.21 0.60 -0.03 -0.55 8.29 8.52 1a31A1 TYR 444 HA 0.25 0.02 0.69 -0.75 4.56 4.77 1a31A1 TYR 444 HB2 0.38 0.12 0.17 -0.04 3.06 3.68 1a31A1 TYR 444 HB3 0.39 -0.09 0.07 -0.04 2.98 3.31 1a31A1 TYR 444 HD2 0.34 0.03 0.03 -0.04 7.15 7.51 1a31A1 TYR 444 HE2 0.18 0.02 -0.03 -0.04 6.85 6.98 1a31A1 GLU 445 H 0.25 0.55 -0.14 -0.55 8.60 8.72 1a31A1 GLU 445 HA 0.17 0.02 0.47 -0.75 4.29 4.19 1a31A1 GLU 445 HB2 0.02 0.26 0.27 -0.04 2.09 2.60 1a31A1 GLU 445 HB3 0.03 -0.06 0.04 -0.04 1.99 1.96 1a31A1 GLU 445 HG2 0.37 0.17 0.02 -0.04 2.34 2.85 1a31A1 GLU 445 HG3 0.02 -0.04 -0.00 -0.04 2.34 2.28 1a31A1 THR 446 H 0.04 0.59 -0.05 -0.55 8.28 8.32 1a31A1 THR 446 HA -0.01 0.02 0.31 -0.75 4.39 3.95 1a31A1 THR 446 HB 0.01 0.18 0.14 -0.04 4.32 4.60 1a31A1 THR 446 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.07 1a31A1 ALA 447 H 0.12 0.35 -0.38 -0.55 8.40 7.95 1a31A1 ALA 447 HA 0.10 -0.01 0.51 -0.75 4.34 4.18 1a31A1 ALA 447 HB3 0.37 0.04 0.13 -0.04 1.41 1.91 1a31A1 ARG 448 H 0.05 0.57 -0.07 -0.55 8.46 8.46 1a31A1 ARG 448 HA -0.62 -0.01 0.51 -0.75 4.34 3.47 1a31A1 ARG 448 HB2 -0.07 0.14 0.26 -0.04 1.90 2.19 1a31A1 ARG 448 HB3 -0.23 -0.02 0.06 -0.04 1.80 1.56 1a31A1 ARG 448 HG2 -1.22 0.06 0.09 -0.04 1.67 0.56 1a31A1 ARG 448 HG3 -0.14 0.10 0.09 -0.04 1.67 1.69 1a31A1 ARG 448 HD2 0.30 -0.15 -0.03 -0.04 3.22 3.30 1a31A1 ARG 448 HD3 0.12 -0.06 0.02 -0.04 3.22 3.25 1a31A1 ARG 449 H -0.04 0.56 -0.19 -0.55 8.46 8.23 1a31A1 ARG 449 HA -0.07 -0.00 0.46 -0.75 4.34 3.96 1a31A1 ARG 449 HB2 -0.05 0.19 0.13 -0.04 1.90 2.14 1a31A1 ARG 449 HB3 -0.06 -0.06 0.02 -0.04 1.80 1.66 1a31A1 ARG 449 HG2 -0.04 -0.06 0.02 -0.04 1.67 1.55 1a31A1 ARG 449 HG3 -0.03 0.10 0.01 -0.04 1.67 1.71 1a31A1 ARG 449 HD2 -0.03 0.01 -0.06 -0.04 3.22 3.10 1a31A1 ARG 449 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1a31A1 LEU 450 H -0.08 0.35 -0.33 -0.55 8.37 7.76 1a31A1 LEU 450 HA -0.20 -0.01 0.31 -0.75 4.35 3.69 1a31A1 LEU 450 HB2 -0.23 -0.01 0.08 -0.04 1.64 1.43 1a31A1 LEU 450 HB3 -0.22 0.25 0.20 -0.04 1.64 1.83 1a31A1 LEU 450 HG -1.04 0.01 -0.25 -0.04 1.64 0.32 1a31A1 LEU 450 HD13 -0.51 -0.03 -0.06 -0.04 0.93 0.29 1a31A1 LEU 450 HD23 -0.96 -0.01 -0.14 -0.04 0.89 -0.25 1a31A1 LYS 451 H -0.09 0.45 -0.28 -0.55 8.42 7.94 1a31A1 LYS 451 HA -0.12 -0.04 0.29 -0.75 4.32 3.70 1a31A1 LYS 451 HB2 0.17 0.00 0.19 -0.04 1.87 2.19 1a31A1 LYS 451 HB3 -0.06 0.33 0.21 -0.04 1.79 2.23 1a31A1 LYS 451 HG2 0.09 -0.04 -0.14 -0.04 1.46 1.33 1a31A1 LYS 451 HG3 0.33 -0.04 0.04 -0.04 1.46 1.75 1a31A1 LYS 451 HD2 -0.05 -0.04 0.03 -0.04 1.69 1.58 1a31A1 LYS 451 HD3 -0.06 0.07 0.00 -0.04 1.68 1.64 1a31A1 LYS 451 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 1a31A1 LYS 451 HE3 0.11 -0.02 -0.01 -0.04 2.99 3.03 1a31A1 LYS 452 H -0.08 0.35 -0.23 -0.55 8.42 7.89 1a31A1 LYS 452 HA -0.04 0.02 0.46 -0.75 4.32 4.01 1a31A1 LYS 452 HB2 -0.06 0.09 0.15 -0.04 1.87 2.01 1a31A1 LYS 452 HB3 -0.04 -0.06 0.07 -0.04 1.79 1.71 1a31A1 LYS 452 HG2 -0.05 -0.04 0.05 -0.04 1.46 1.38 1a31A1 LYS 452 HG3 -0.07 0.17 0.13 -0.04 1.46 1.64 1a31A1 LYS 452 HD2 -0.05 0.01 0.06 -0.04 1.69 1.67 1a31A1 LYS 452 HD3 -0.04 -0.05 0.03 -0.04 1.68 1.58 1a31A1 LYS 452 HE2 -0.05 -0.03 0.00 -0.04 2.99 2.88 1a31A1 LYS 452 HE3 -0.07 0.09 -0.05 -0.04 2.99 2.92 1a31A1 CYS 453 H -0.10 0.47 0.00 -0.55 8.50 8.32 1a31A1 CYS 453 HA -0.06 0.02 0.66 -0.75 4.58 4.44 1a31A1 CYS 453 HB2 -0.11 0.11 0.09 -0.04 2.97 3.02 1a31A1 CYS 453 HB3 -0.07 -0.06 0.14 -0.04 2.97 2.93 1a31A1 VAL 454 H -0.16 0.51 -0.38 -0.55 8.24 7.67 1a31A1 VAL 454 HA -0.13 -0.01 0.25 -0.75 4.13 3.48 1a31A1 VAL 454 HB -0.12 0.10 0.01 -0.04 2.12 2.07 1a31A1 VAL 454 HG13 -0.03 -0.03 -0.09 -0.04 0.97 0.78 1a31A1 VAL 454 HG23 -0.79 0.11 -0.25 -0.04 0.95 -0.02 1a31A1 ASP 455 H -0.05 0.33 -0.23 -0.55 8.40 7.91 1a31A1 ASP 455 HA -0.03 0.06 0.51 -0.75 4.63 4.41 1a31A1 ASP 455 HB2 -0.03 0.09 0.15 -0.04 2.71 2.89 1a31A1 ASP 455 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.63 1a31A1 LYS 456 H -0.05 0.22 -0.12 -0.55 8.42 7.91 1a31A1 LYS 456 HA -0.06 0.01 0.36 -0.75 4.32 3.87 1a31A1 LYS 456 HB2 -0.05 -0.01 0.14 -0.04 1.87 1.91 1a31A1 LYS 456 HB3 -0.05 0.17 0.21 -0.04 1.79 2.08 1a31A1 LYS 456 HG2 -0.05 -0.07 -0.16 -0.04 1.46 1.14 1a31A1 LYS 456 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.38 1a31A1 LYS 456 HD2 -0.04 -0.00 0.05 -0.04 1.69 1.65 1a31A1 LYS 456 HD3 -0.05 0.07 0.01 -0.04 1.68 1.67 1a31A1 LYS 456 HE2 -0.04 -0.09 -0.06 -0.04 2.99 2.76 1a31A1 LYS 456 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 1a31A1 ILE 457 H -0.05 0.73 -0.15 -0.55 8.25 8.23 1a31A1 ILE 457 HA -0.02 -0.01 0.43 -0.75 4.18 3.82 1a31A1 ILE 457 HB 0.04 0.09 0.09 -0.04 1.89 2.07 1a31A1 ILE 457 HG12 -0.01 -0.06 -0.01 -0.04 1.49 1.37 1a31A1 ILE 457 HG13 -0.04 0.38 0.06 -0.04 1.21 1.57 1a31A1 ILE 457 HG23 0.28 -0.03 -0.14 -0.04 0.93 1.00 1a31A1 ILE 457 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 1a31A1 ARG 458 H -0.09 0.80 -0.05 -0.55 8.46 8.56 1a31A1 ARG 458 HA -0.93 -0.01 0.52 -0.75 4.34 3.16 1a31A1 ARG 458 HB2 -0.13 0.10 0.18 -0.04 1.90 2.01 1a31A1 ARG 458 HB3 -0.23 -0.07 0.04 -0.04 1.80 1.49 1a31A1 ARG 458 HG2 0.19 -0.08 0.02 -0.04 1.67 1.77 1a31A1 ARG 458 HG3 0.07 0.23 0.10 -0.04 1.67 2.03 1a31A1 ARG 458 HD2 0.06 -0.01 -0.11 -0.04 3.22 3.11 1a31A1 ARG 458 HD3 0.10 -0.04 -0.02 -0.04 3.22 3.21 1a31A1 ASN 459 H -0.21 0.56 -0.22 -0.55 8.53 8.12 1a31A1 ASN 459 HA -0.29 0.02 0.43 -0.75 4.76 4.17 1a31A1 ASN 459 HB2 -0.12 0.14 0.13 -0.04 2.88 2.98 1a31A1 ASN 459 HB3 -0.12 -0.07 0.05 -0.04 2.79 2.61 1a31A1 ASN 459 HD21 -0.08 -0.02 -0.02 -0.04 7.03 6.87 1a31A1 ASN 459 HD22 -0.13 -0.03 -0.01 -0.04 7.74 7.52 1a31A1 GLN 460 H -0.20 0.38 -0.24 -0.55 8.47 7.85 1a31A1 GLN 460 HA -0.12 0.09 0.53 -0.75 4.36 4.11 1a31A1 GLN 460 HB2 -0.06 0.11 0.12 -0.04 2.15 2.28 1a31A1 GLN 460 HB3 -0.03 0.08 0.20 -0.04 2.02 2.23 1a31A1 GLN 460 HG2 0.04 -0.07 -0.23 -0.04 2.40 2.10 1a31A1 GLN 460 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 1a31A1 GLN 460 HE21 0.12 0.03 -0.04 -0.04 6.97 7.04 1a31A1 GLN 460 HE22 0.11 -0.06 -0.04 -0.04 7.69 7.65 1a31A1 TYR 461 H -0.20 0.61 0.07 -0.55 8.29 8.22 1a31A1 TYR 461 HA -0.16 0.00 0.52 -0.75 4.56 4.17 1a31A1 TYR 461 HB2 -0.07 -0.08 0.13 -0.04 3.06 3.01 1a31A1 TYR 461 HB3 -0.03 0.02 0.11 -0.04 2.98 3.04 1a31A1 TYR 461 HD2 -0.42 -0.03 -0.28 -0.04 7.15 6.39 1a31A1 TYR 461 HE2 0.26 -0.03 -0.09 -0.04 6.85 6.96 1a31A1 ARG 462 H -0.80 0.35 -0.52 -0.55 8.46 6.94 1a31A1 ARG 462 HA -2.25 0.02 0.46 -0.75 4.34 1.82 1a31A1 ARG 462 HB2 -0.67 0.30 0.24 -0.04 1.90 1.73 1a31A1 ARG 462 HB3 -0.50 -0.07 0.03 -0.04 1.80 1.23 1a31A1 ARG 462 HG2 -1.56 -0.11 0.06 -0.04 1.67 0.01 1a31A1 ARG 462 HG3 -1.21 0.03 0.04 -0.04 1.67 0.50 1a31A1 ARG 462 HD2 -0.31 0.02 -0.08 -0.04 3.22 2.81 1a31A1 ARG 462 HD3 -0.24 -0.04 -0.02 -0.04 3.22 2.88 1a31A1 GLU 463 H -0.33 0.24 -0.71 -0.55 8.60 7.25 1a31A1 GLU 463 HA -0.10 0.08 0.52 -0.75 4.29 4.04 1a31A1 ASP 464 H -0.13 0.38 0.02 -0.55 8.40 8.11 1a31A1 ASP 464 HA 0.03 -0.01 0.27 -0.75 4.63 4.16 1a31A1 ASP 464 HB2 0.04 0.09 0.10 -0.04 2.71 2.90 1a31A1 ASP 464 HB3 0.05 -0.01 0.01 -0.04 2.70 2.71 1a31A1 TRP 465 H 0.03 0.24 -0.90 -0.55 7.97 6.78 1a31A1 TRP 465 HA 0.02 0.03 0.41 -0.75 4.62 4.32 1a31A1 TRP 465 HB2 -0.02 0.21 -0.10 -0.04 3.23 3.29 1a31A1 TRP 465 HB3 -0.04 -0.10 -0.01 -0.04 3.23 3.04 1a31A1 TRP 465 HD1 0.03 -0.08 -0.19 -0.04 7.22 6.94 1a31A1 TRP 465 HE1 -0.02 0.16 -0.43 -0.04 10.20 9.87 1a31A1 TRP 465 HE3 -0.09 0.00 0.01 -0.04 7.59 7.47 1a31A1 TRP 465 HZ2 -0.11 -0.01 -0.02 -0.04 7.44 7.26 1a31A1 TRP 465 HZ3 -0.13 -0.04 0.02 -0.04 7.13 6.94 1a31A1 TRP 465 HH2 -0.36 0.01 0.01 -0.04 7.19 6.80 1a31A1 LYS 466 H 0.13 0.35 -0.65 -0.55 8.42 7.69 1a31A1 LYS 466 HA 0.09 0.17 0.79 -0.75 4.32 4.61 1a31A1 SER 467 H 0.10 0.29 -0.20 -0.55 8.46 8.11 1a31A1 SER 467 HA 0.04 0.19 0.68 -0.75 4.49 4.64 1a31A1 SER 467 HB2 0.04 0.05 0.02 -0.04 3.95 4.02 1a31A1 SER 467 HB3 0.07 0.17 0.05 -0.04 3.93 4.18 1a31A1 LYS 468 H 0.03 0.20 0.06 -0.55 8.42 8.15 1a31A1 LYS 468 HA 0.03 0.16 0.56 -0.75 4.32 4.31 1a31A1 GLU 469 H 0.04 0.24 -1.15 -0.55 8.60 7.19 1a31A1 GLU 469 HA 0.02 0.17 0.57 -0.75 4.29 4.30 1a31A1 GLU 469 HB2 0.01 0.01 -0.09 -0.04 2.09 1.99 1a31A1 GLU 469 HB3 0.00 -0.30 0.16 -0.04 1.99 1.80 1a31A1 GLU 469 HG2 0.00 -0.00 0.17 -0.04 2.34 2.47 1a31A1 GLU 469 HG3 0.01 0.19 0.04 -0.04 2.34 2.53 1a31A1 MET 470 H 0.05 0.28 -0.00 -0.55 8.47 8.25 1a31A1 MET 470 HA 0.17 0.16 0.37 -0.75 4.52 4.47 1a31A1 MET 470 HB2 0.08 0.06 0.11 -0.04 2.15 2.35 1a31A1 MET 470 HB3 0.02 -0.01 -0.01 -0.04 2.03 1.99 1a31A1 MET 470 HG2 0.07 -0.03 -0.03 -0.04 2.63 2.60 1a31A1 MET 470 HG3 0.34 0.05 0.01 -0.04 2.56 2.93 1a31A1 MET 470 HE3 0.13 0.04 -0.08 -0.04 2.10 2.15 1a31A1 LYS 471 H -0.00 0.08 -0.39 -0.55 8.42 7.55 1a31A1 LYS 471 HA -0.07 0.09 0.35 -0.75 4.32 3.93 1a31A1 VAL 472 H -0.01 0.12 -0.04 -0.55 8.24 7.76 1a31A1 VAL 472 HA -0.08 0.01 0.40 -0.75 4.13 3.71 1a31A1 VAL 472 HB 0.02 0.11 0.13 -0.04 2.12 2.34 1a31A1 VAL 472 HG13 -0.00 0.03 -0.01 -0.04 0.97 0.95 1a31A1 VAL 472 HG23 -0.03 -0.02 0.07 -0.04 0.95 0.92 1a31A1 ARG 473 H 0.07 0.32 -0.53 -0.55 8.46 7.77 1a31A1 ARG 473 HA 0.22 0.13 0.41 -0.75 4.34 4.35 1a31A1 ARG 473 HB2 0.26 0.01 0.16 -0.04 1.90 2.29 1a31A1 ARG 473 HB3 0.39 -0.02 0.02 -0.04 1.80 2.14 1a31A1 ARG 473 HG2 0.17 0.26 0.03 -0.04 1.67 2.09 1a31A1 ARG 473 HG3 0.12 -0.09 -0.15 -0.04 1.67 1.51 1a31A1 ARG 473 HD2 0.14 -0.08 -0.05 -0.04 3.22 3.19 1a31A1 ARG 473 HD3 0.12 0.07 -0.03 -0.04 3.22 3.33 1a31A1 GLN 474 H -0.03 0.54 0.12 -0.55 8.47 8.55 1a31A1 GLN 474 HA -0.24 0.05 0.42 -0.75 4.36 3.83 1a31A1 GLN 474 HB2 -0.15 0.02 0.13 -0.04 2.15 2.11 1a31A1 GLN 474 HB3 -0.13 -0.08 -0.03 -0.04 2.02 1.74 1a31A1 GLN 474 HG2 -1.42 0.04 -0.03 -0.04 2.40 0.95 1a31A1 GLN 474 HG3 -0.32 0.06 -0.27 -0.04 2.39 1.82 1a31A1 GLN 474 HE21 -0.19 0.01 -0.00 -0.04 6.97 6.74 1a31A1 GLN 474 HE22 -0.31 0.03 -0.06 -0.04 7.69 7.30 1a31A1 ARG 475 H -0.10 0.64 -0.03 -0.55 8.46 8.41 1a31A1 ARG 475 HA -0.25 -0.00 0.26 -0.75 4.34 3.59 1a31A1 ARG 475 HB2 -0.12 -0.06 0.03 -0.04 1.90 1.70 1a31A1 ARG 475 HB3 -0.13 -0.02 0.05 -0.04 1.80 1.66 1a31A1 ARG 475 HG2 -0.13 0.09 0.07 -0.04 1.67 1.65 1a31A1 ARG 475 HG3 -0.11 0.10 -0.02 -0.04 1.67 1.60 1a31A1 ARG 475 HD2 -0.19 -0.03 -0.06 -0.04 3.22 2.90 1a31A1 ARG 475 HD3 -0.27 -0.04 -0.05 -0.04 3.22 2.82 1a31A1 ALA 476 H 0.02 0.49 -0.29 -0.55 8.40 8.07 1a31A1 ALA 476 HA 0.01 -0.04 0.34 -0.75 4.34 3.90 1a31A1 ALA 476 HB3 0.28 0.08 0.05 -0.04 1.41 1.78 1a31A1 VAL 477 H 0.11 0.62 -0.25 -0.55 8.24 8.16 1a31A1 VAL 477 HA -0.11 0.02 0.47 -0.75 4.13 3.76 1a31A1 VAL 477 HB 0.28 0.13 0.13 -0.04 2.12 2.62 1a31A1 VAL 477 HG13 -0.17 -0.03 -0.15 -0.04 0.97 0.58 1a31A1 VAL 477 HG23 0.00 0.05 0.05 -0.04 0.95 1.01 1a31A1 ALA 478 H -0.41 0.50 -0.16 -0.55 8.40 7.78 1a31A1 ALA 478 HA -0.42 0.00 0.34 -0.75 4.34 3.52 1a31A1 ALA 478 HB3 -0.80 0.01 0.01 -0.04 1.41 0.59 1a31A1 LEU 479 H -0.26 0.74 -0.16 -0.55 8.37 8.15 1a31A1 LEU 479 HA -0.35 -0.05 0.42 -0.75 4.35 3.62 1a31A1 LEU 479 HB2 -0.21 0.01 0.05 -0.04 1.64 1.45 1a31A1 LEU 479 HB3 -0.46 0.18 0.15 -0.04 1.64 1.47 1a31A1 LEU 479 HG -0.54 0.03 -0.11 -0.04 1.64 0.98 1a31A1 LEU 479 HD13 -0.48 -0.03 -0.00 -0.04 0.93 0.37 1a31A1 LEU 479 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85 1a31A1 TYR 480 H -0.19 0.50 -0.36 -0.55 8.29 7.70 1a31A1 TYR 480 HA -0.17 -0.01 0.32 -0.75 4.56 3.94 1a31A1 TYR 480 HB2 0.44 0.06 0.14 -0.04 3.06 3.66 1a31A1 TYR 480 HB3 -0.28 0.46 0.27 -0.04 2.98 3.39 1a31A1 TYR 480 HD2 0.13 0.02 0.01 -0.04 7.15 7.27 1a31A1 TYR 480 HE2 0.33 -0.00 -0.01 -0.04 6.85 7.13 1a31A1 PHE 481 H -0.20 0.54 -0.06 -0.55 8.34 8.07 1a31A1 PHE 481 HA -0.25 0.03 0.46 -0.75 4.62 4.09 1a31A1 PHE 481 HB2 -0.02 0.06 0.05 -0.04 3.15 3.21 1a31A1 PHE 481 HB3 -0.06 -0.05 -0.09 -0.04 3.06 2.81 1a31A1 PHE 481 HD2 0.09 -0.03 -0.09 -0.04 7.28 7.21 1a31A1 PHE 481 HE2 0.39 -0.02 -0.11 -0.04 7.38 7.60 1a31A1 PHE 481 HZ 0.17 -0.01 -0.12 -0.04 7.32 7.33 1a31A1 ILE 482 H -0.06 0.57 -0.28 -0.55 8.25 7.93 1a31A1 ILE 482 HA -0.05 -0.03 0.37 -0.75 4.18 3.72 1a31A1 ILE 482 HB -0.31 0.11 0.18 -0.04 1.89 1.83 1a31A1 ILE 482 HG12 -0.09 0.09 -0.21 -0.04 1.49 1.25 1a31A1 ILE 482 HG13 -0.10 0.12 -0.01 -0.04 1.21 1.19 1a31A1 ILE 482 HG23 -0.23 -0.00 -0.12 -0.04 0.93 0.54 1a31A1 ILE 482 HD13 -0.16 -0.07 -0.13 -0.04 0.88 0.47 1a31A1 ASP 483 H -0.16 0.75 -0.06 -0.55 8.40 8.38 1a31A1 ASP 483 HA 0.38 -0.02 0.32 -0.75 4.63 4.55 1a31A1 ASP 483 HB2 0.08 -0.06 0.08 -0.04 2.71 2.77 1a31A1 ASP 483 HB3 0.20 0.04 0.20 -0.04 2.70 3.10 1a31A1 LYS 484 H 0.03 0.83 0.09 -0.55 8.42 8.83 1a31A1 LYS 484 HA 0.12 0.04 0.39 -0.75 4.32 4.11 1a31A1 LEU 485 H -0.02 0.59 0.04 -0.55 8.37 8.44 1a31A1 LEU 485 HA 0.00 0.20 0.88 -0.75 4.35 4.68 1a31A1 LEU 485 HB2 -0.16 -0.03 0.00 -0.04 1.64 1.41 1a31A1 LEU 485 HB3 -0.12 -0.05 0.05 -0.04 1.64 1.49 1a31A1 LEU 485 HG -0.08 -0.07 -0.09 -0.04 1.64 1.36 1a31A1 LEU 485 HD13 -0.34 -0.03 -0.07 -0.04 0.93 0.44 1a31A1 LEU 485 HD23 0.01 0.04 -0.12 -0.04 0.89 0.78 1a31A1 ALA 486 H 0.03 0.41 -0.29 -0.55 8.40 8.00 1a31A1 ALA 486 HA 0.05 0.23 0.36 -0.75 4.34 4.22 1a31A1 ALA 486 HB3 0.05 0.03 -0.06 -0.04 1.41 1.39 1a31A1 LEU 487 H -0.08 0.12 -0.33 -0.55 8.37 7.54 1a31A1 LEU 487 HA -0.17 0.09 0.43 -0.75 4.35 3.94 1a31A1 LEU 487 HB2 -0.07 -0.06 -0.17 -0.04 1.64 1.29 1a31A1 LEU 487 HB3 -0.12 -0.12 -0.00 -0.04 1.64 1.36 1a31A1 LEU 487 HG -0.22 0.08 -0.24 -0.04 1.64 1.22 1a31A1 LEU 487 HD13 -0.18 -0.02 -0.13 -0.04 0.93 0.56 1a31A1 LEU 487 HD23 -0.69 0.04 -0.13 -0.04 0.89 0.07 1a31A1 ARG 488 H -0.04 0.09 0.16 -0.55 8.46 8.11 1a31A1 ARG 488 HA -0.01 0.18 0.49 -0.75 4.34 4.24 1a31A1 ARG 488 HB2 0.00 0.01 0.14 -0.04 1.90 2.01 1a31A1 ARG 488 HB3 -0.00 -0.17 0.03 -0.04 1.80 1.62 1a31A1 ARG 488 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 1a31A1 ARG 488 HG3 0.00 0.19 0.03 -0.04 1.67 1.85 1a31A1 ARG 488 HD2 0.02 -0.11 0.03 -0.04 3.22 3.12 1a31A1 ARG 488 HD3 0.02 0.07 0.02 -0.04 3.22 3.29 1a31A1 ALA 489 H -0.01 0.15 0.09 -0.55 8.40 8.09 1a31A1 ALA 489 HA -0.06 0.14 0.30 -0.75 4.34 3.97 1a31A1 ALA 489 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1a31A1 GLY 490 H -0.02 0.08 -0.25 -0.55 8.43 7.69 1a31A1 GLY 490 HA2 -0.02 0.10 0.22 -0.51 4.01 3.80 1a31A1 GLY 490 HA3 -0.04 -0.01 0.37 -0.51 4.01 3.82 1a31A1 ASN 491 H -0.01 0.06 0.02 -0.55 8.53 8.05 1a31A1 ASN 491 HA -0.01 -0.02 0.62 -0.75 4.76 4.60 1a31A1 ASN 491 HB2 0.00 -0.00 0.04 -0.04 2.88 2.88 1a31A1 ASN 491 HB3 -0.00 0.17 -0.10 -0.04 2.79 2.82 1a31A1 ASN 491 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 1a31A1 ASN 491 HD22 -0.00 -0.07 0.02 -0.04 7.74 7.65 1a31A1 GLU 492 H -0.00 0.03 0.14 -0.55 8.60 8.22 1a31A1 GLU 492 HA 0.00 0.08 0.30 -0.75 4.29 3.91 1a31A1 GLU 492 HB2 -0.00 0.03 0.12 -0.04 2.09 2.21 1a31A1 GLU 492 HB3 -0.00 -0.06 0.11 -0.04 1.99 1.99 1a31A1 GLU 492 HG2 0.00 -0.00 -0.31 -0.04 2.34 1.99 1a31A1 GLU 492 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 1a31A1 LYS 493 H 0.00 0.19 0.20 -0.55 8.42 8.26 1a31A1 LYS 493 HA 0.00 0.14 0.79 -0.75 4.32 4.49 1a31A1 LYS 493 HB2 0.00 0.01 0.01 -0.04 1.87 1.86 1a31A1 LYS 493 HB3 -0.00 -0.04 -0.01 -0.04 1.79 1.70 1a31A1 LYS 493 HG2 0.01 -0.01 -0.11 -0.04 1.46 1.31 1a31A1 LYS 493 HG3 0.01 0.14 -0.06 -0.04 1.46 1.50 1a31A1 LYS 493 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.58 1a31A1 LYS 493 HD3 0.01 0.11 0.08 -0.04 1.68 1.84 1a31A1 LYS 493 HE2 -0.00 -0.04 -0.08 -0.04 2.99 2.83 1a31A1 LYS 493 HE3 0.02 -0.05 0.00 -0.04 2.99 2.92 1a31A1 GLU 494 H -0.00 0.16 0.09 -0.55 8.60 8.30 1a31A1 GLU 494 HA -0.00 0.05 0.37 -0.75 4.29 3.95 1a31A1 GLU 494 HB2 -0.00 0.05 0.07 -0.04 2.09 2.17 1a31A1 GLU 494 HB3 -0.01 -0.06 0.10 -0.04 1.99 1.99 1a31A1 GLU 494 HG2 -0.00 0.04 -0.13 -0.04 2.34 2.21 1a31A1 GLU 494 HG3 -0.00 0.05 -0.58 -0.04 2.34 1.76 1a31A1 GLU 495 H -0.00 0.19 0.24 -0.55 8.60 8.49 1a31A1 GLU 495 HA 0.00 -0.00 0.26 -0.75 4.29 3.80 1a31A1 GLU 495 HB2 0.00 0.02 0.24 -0.04 2.09 2.31 1a31A1 GLU 495 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 1a31A1 GLU 495 HG2 0.01 0.03 0.11 -0.04 2.34 2.45 1a31A1 GLU 495 HG3 0.00 0.07 0.29 -0.04 2.34 2.67 1a31A1 GLY 496 H -0.01 0.12 0.28 -0.55 8.43 8.28 1a31A1 GLY 496 HA2 0.01 0.01 0.39 -0.51 4.01 3.90 1a31A1 GLY 496 HA3 0.00 0.22 0.93 -0.51 4.01 4.66 1a31A1 GLU 497 H -0.02 0.66 0.13 -0.55 8.60 8.82 1a31A1 GLU 497 HA 0.00 0.25 0.96 -0.75 4.29 4.75 1a31A1 GLU 497 HB2 -0.01 -0.06 0.01 -0.04 2.09 1.99 1a31A1 GLU 497 HB3 0.00 0.00 0.09 -0.04 1.99 2.05 1a31A1 GLU 497 HG2 0.00 0.02 -0.49 -0.04 2.34 1.83 1a31A1 GLU 497 HG3 -0.00 -0.05 -0.18 -0.04 2.34 2.07 1a31A1 THR 498 H -0.07 0.11 0.16 -0.55 8.28 7.93 1a31A1 THR 498 HA -0.53 0.19 0.85 -0.75 4.39 4.15 1a31A1 THR 498 HB -0.09 -0.03 0.12 -0.04 4.32 4.27 1a31A1 THR 498 HG23 0.00 -0.00 -0.18 -0.04 1.22 1.00 1a31A1 ALA 499 H -0.26 0.13 0.10 -0.55 8.40 7.82 1a31A1 ALA 499 HA -0.05 0.23 0.69 -0.75 4.34 4.46 1a31A1 ALA 499 HB3 0.03 -0.03 -0.11 -0.04 1.41 1.25 1a31A1 ASP 500 H 0.01 0.18 0.05 -0.55 8.40 8.10 1a31A1 ASP 500 HA 0.02 0.04 0.35 -0.75 4.63 4.29 1a31A1 ASP 500 HB2 0.03 -0.00 0.07 -0.04 2.71 2.76 1a31A1 ASP 500 HB3 0.05 -0.01 0.17 -0.04 2.70 2.87 1a31A1 THR 501 H 0.02 0.25 0.33 -0.55 8.28 8.33 1a31A1 THR 501 HA 0.06 0.22 0.85 -0.75 4.39 4.78 1a31A1 THR 501 HB 0.07 0.22 -0.02 -0.04 4.32 4.55 1a31A1 THR 501 HG23 0.06 -0.13 -0.22 -0.04 1.22 0.89 1a31A1 VAL 502 H 0.10 0.76 0.32 -0.55 8.24 8.86 1a31A1 VAL 502 HA -0.04 0.17 0.85 -0.75 4.13 4.36 1a31A1 VAL 502 HB -0.20 -0.00 -0.23 -0.04 2.12 1.64 1a31A1 VAL 502 HG13 -0.05 0.00 -0.29 -0.04 0.97 0.59 1a31A1 VAL 502 HG23 -0.62 -0.01 -0.21 -0.04 0.95 0.06 1a31A1 GLY 503 H -0.10 0.17 0.05 -0.55 8.43 8.01 1a31A1 GLY 503 HA2 -0.06 0.20 0.70 -0.51 4.01 4.34 1a31A1 GLY 503 HA3 -0.04 -0.14 0.07 -0.51 4.01 3.39 1a31A1 CYS 504 H -0.06 0.68 0.00 -0.55 8.50 8.57 1a31A1 CYS 504 HA 0.01 0.03 0.20 -0.75 4.58 4.06 1a31A1 CYS 504 HB2 -0.03 0.00 -0.08 -0.04 2.97 2.81 1a31A1 CYS 504 HB3 -0.07 -0.02 0.04 -0.04 2.97 2.89 1a31A1 CYS 505 H -0.05 0.84 0.17 -0.55 8.50 8.91 1a31A1 CYS 505 HA -0.06 0.01 0.32 -0.75 4.58 4.09 1a31A1 CYS 505 HB2 -0.04 0.19 0.05 -0.04 2.97 3.13 1a31A1 CYS 505 HB3 -0.03 -0.09 -0.09 -0.04 2.97 2.71 1a31A1 SER 506 H -0.01 0.11 -0.41 -0.55 8.46 7.60 1a31A1 SER 506 HA 0.03 0.20 0.85 -0.75 4.49 4.82 1a31A1 SER 506 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 1a31A1 SER 506 HB3 -0.01 0.02 -0.16 -0.04 3.93 3.74 1a31A1 LEU 507 H 0.07 0.51 -0.17 -0.55 8.37 8.23 1a31A1 LEU 507 HA -0.10 -0.04 0.31 -0.75 4.35 3.77 1a31A1 LEU 507 HB2 0.18 0.00 0.03 -0.04 1.64 1.81 1a31A1 LEU 507 HB3 0.04 0.04 -0.14 -0.04 1.64 1.54 1a31A1 LEU 507 HG -0.10 0.09 -0.13 -0.04 1.64 1.46 1a31A1 LEU 507 HD13 0.37 -0.01 -0.10 -0.04 0.93 1.15 1a31A1 LEU 507 HD23 -0.65 -0.01 -0.18 -0.04 0.89 0.01 1a31A1 ARG 508 H 0.66 0.11 0.17 -0.55 8.46 8.86 1a31A1 ARG 508 HA -0.01 0.13 1.10 -0.75 4.34 4.79 1a31A1 ARG 508 HB2 -0.16 -0.10 0.08 -0.04 1.90 1.68 1a31A1 ARG 508 HB3 -0.10 0.20 0.12 -0.04 1.80 1.98 1a31A1 ARG 508 HG2 0.03 -0.01 -0.37 -0.04 1.67 1.27 1a31A1 ARG 508 HG3 0.13 0.09 -0.18 -0.04 1.67 1.67 1a31A1 ARG 508 HD2 0.00 0.03 -0.26 -0.04 3.22 2.95 1a31A1 ARG 508 HD3 0.05 -0.03 -0.12 -0.04 3.22 3.09 1a31A1 VAL 509 H -0.09 0.81 0.23 -0.55 8.24 8.63 1a31A1 VAL 509 HA -0.12 0.02 0.38 -0.75 4.13 3.66 1a31A1 VAL 509 HB -0.09 0.05 0.19 -0.04 2.12 2.23 1a31A1 VAL 509 HG13 -0.08 -0.00 -0.20 -0.04 0.97 0.64 1a31A1 VAL 509 HG23 -0.08 0.02 -0.11 -0.04 0.95 0.74 1a31A1 GLU 510 H -0.21 0.33 -0.11 -0.55 8.60 8.07 1a31A1 GLU 510 HA -0.12 0.10 0.42 -0.75 4.29 3.93 1a31A1 GLU 510 HB2 -0.17 0.01 0.05 -0.04 2.09 1.94 1a31A1 GLU 510 HB3 -0.14 -0.13 0.07 -0.04 1.99 1.75 1a31A1 GLU 510 HG2 -0.33 0.17 0.03 -0.04 2.34 2.16 1a31A1 GLU 510 HG3 -0.93 0.00 -0.13 -0.04 2.34 1.24 1a31A1 HIS 511 H -0.24 0.71 -0.36 -0.55 8.41 7.98 1a31A1 HIS 511 HA 0.11 0.28 0.82 -0.75 4.63 5.08 1a31A1 HIS 511 HB2 0.00 0.03 0.00 -0.04 3.26 3.25 1a31A1 HIS 511 HB3 0.23 -0.09 0.01 -0.04 3.20 3.30 1a31A1 HIS 511 HD2 0.16 0.20 0.07 -0.04 6.97 7.36 1a31A1 HIS 511 HE1 0.00 0.05 -0.03 -0.04 7.75 7.72 1a31A1 ILE 512 H -0.05 0.49 -0.14 -0.55 8.25 8.00 1a31A1 ILE 512 HA -0.14 0.20 0.82 -0.75 4.18 4.31 1a31A1 ILE 512 HB -0.14 0.09 0.02 -0.04 1.89 1.81 1a31A1 ILE 512 HG12 -0.02 -0.03 -0.33 -0.04 1.49 1.07 1a31A1 ILE 512 HG13 -0.12 -0.04 -0.16 -0.04 1.21 0.85 1a31A1 ILE 512 HG23 -0.31 -0.04 -0.20 -0.04 0.93 0.34 1a31A1 ILE 512 HD13 -0.34 0.03 -0.15 -0.04 0.88 0.38 1a31A1 ASN 513 H -0.16 0.25 0.07 -0.55 8.53 8.15 1a31A1 ASN 513 HA -0.15 0.08 0.64 -0.75 4.76 4.58 1a31A1 ASN 513 HB2 -0.00 0.04 0.07 -0.04 2.88 2.94 1a31A1 ASN 513 HB3 -0.13 -0.02 0.04 -0.04 2.79 2.65 1a31A1 ASN 513 HD21 0.02 0.01 -0.07 -0.04 7.03 6.95 1a31A1 ASN 513 HD22 0.05 -0.01 -0.16 -0.04 7.74 7.58 1a31A1 LEU 514 H -0.23 0.17 0.09 -0.55 8.37 7.85 1a31A1 LEU 514 HA -0.09 0.19 0.89 -0.75 4.35 4.59 1a31A1 LEU 514 HB2 -0.27 -0.00 0.05 -0.04 1.64 1.38 1a31A1 LEU 514 HB3 -0.30 -0.02 -0.15 -0.04 1.64 1.12 1a31A1 LEU 514 HG -1.14 0.00 -0.11 -0.04 1.64 0.34 1a31A1 LEU 514 HD13 -0.29 -0.00 -0.22 -0.04 0.93 0.37 1a31A1 LEU 514 HD23 -0.49 -0.00 -0.21 -0.04 0.89 0.14 1a31A1 HIS 515 H 0.42 0.56 0.11 -0.55 8.41 8.96 1a31A1 HIS 515 HA 0.11 0.18 0.86 -0.75 4.63 5.03 1a31A1 HIS 515 HB2 0.08 -0.02 0.01 -0.04 3.26 3.29 1a31A1 HIS 515 HB3 0.04 0.09 -0.08 -0.04 3.20 3.20 1a31A1 HIS 515 HD2 0.03 0.04 -0.25 -0.04 6.97 6.74 1a31A1 HIS 515 HE1 0.03 -0.03 -0.06 -0.04 7.75 7.65 1a31A1 PRO 516 HA -0.54 0.02 0.39 -0.51 4.44 3.80 1a31A1 PRO 516 HB2 -0.10 0.03 0.04 -0.04 2.28 2.22 1a31A1 PRO 516 HB3 -0.15 0.02 0.09 -0.04 2.02 1.94 1a31A1 PRO 516 HG2 0.03 0.05 0.08 -0.04 2.03 2.15 1a31A1 PRO 516 HG3 0.12 0.04 0.05 -0.04 2.03 2.20 1a31A1 PRO 516 HD2 0.10 0.14 0.20 -0.04 3.68 4.08 1a31A1 PRO 516 HD3 0.16 0.23 0.04 -0.04 3.65 4.04 1a31A1 GLU 517 H -0.01 0.28 -0.24 -0.55 8.60 8.08 1a31A1 GLU 517 HA -0.13 0.12 0.91 -0.75 4.29 4.43 1a31A1 LEU 518 H -0.04 1.54 0.24 -0.55 8.37 9.57 1a31A1 LEU 518 HA -0.04 -0.02 0.43 -0.75 4.35 3.96 1a31A1 LEU 518 HB2 -0.02 0.11 -0.30 -0.04 1.64 1.39 1a31A1 LEU 518 HB3 -0.02 -0.01 -0.14 -0.04 1.64 1.43 1a31A1 LEU 518 HG -0.08 -0.01 -0.20 -0.04 1.64 1.31 1a31A1 LEU 518 HD13 -0.13 -0.02 0.10 -0.04 0.93 0.83 1a31A1 LEU 518 HD23 -0.36 0.01 -0.10 -0.04 0.89 0.39 1a31A1 ASP 519 H -0.04 0.18 0.10 -0.55 8.40 8.10 1a31A1 ASP 519 HA -0.02 0.05 0.35 -0.75 4.63 4.25 1a31A1 GLY 520 H -0.02 0.05 -0.21 -0.55 8.43 7.70 1a31A1 GLY 520 HA2 -0.02 -0.02 0.24 -0.51 4.01 3.70 1a31A1 GLY 520 HA3 -0.01 0.09 0.27 -0.51 4.01 3.86 1a31A1 GLN 521 H -0.01 0.50 -1.29 -0.55 8.47 7.13 1a31A1 GLN 521 HA 0.01 0.07 0.62 -0.75 4.36 4.30 1a31A1 GLU 522 H 0.01 0.23 0.14 -0.55 8.60 8.43 1a31A1 GLU 522 HA -0.16 0.09 1.00 -0.75 4.29 4.47 1a31A1 TYR 523 H -0.33 0.60 0.10 -0.55 8.29 8.10 1a31A1 TYR 523 HA -0.68 0.01 0.28 -0.75 4.56 3.43 1a31A1 TYR 523 HB2 -0.08 0.38 0.40 -0.04 3.06 3.72 1a31A1 TYR 523 HB3 -0.11 -0.10 0.17 -0.04 2.98 2.90 1a31A1 TYR 523 HD2 -0.85 0.05 -0.05 -0.04 7.15 6.26 1a31A1 TYR 523 HE2 -0.18 -0.01 0.01 -0.04 6.85 6.63 1a31A1 VAL 524 H 0.12 0.56 -0.02 -0.55 8.24 8.35 1a31A1 VAL 524 HA 0.18 0.25 0.70 -0.75 4.13 4.50 1a31A1 VAL 524 HB 0.15 -0.01 -0.11 -0.04 2.12 2.11 1a31A1 VAL 524 HG13 0.09 -0.00 -0.39 -0.04 0.97 0.63 1a31A1 VAL 524 HG23 0.06 0.01 -0.41 -0.04 0.95 0.57 1a31A1 VAL 525 H 0.13 0.54 0.19 -0.55 8.24 8.55 1a31A1 VAL 525 HA -0.06 0.10 0.75 -0.75 4.13 4.17 1a31A1 VAL 525 HB -0.12 0.01 0.16 -0.04 2.12 2.13 1a31A1 VAL 525 HG13 -0.75 -0.00 -0.16 -0.04 0.97 0.02 1a31A1 VAL 525 HG23 0.11 0.02 -0.07 -0.04 0.95 0.98 1a31A1 GLU 526 H -0.12 0.66 0.25 -0.55 8.60 8.84 1a31A1 GLU 526 HA -0.09 0.28 1.11 -0.75 4.29 4.84 1a31A1 GLU 526 HB2 0.22 -0.05 -0.01 -0.04 2.09 2.20 1a31A1 GLU 526 HB3 0.05 -0.02 0.26 -0.04 1.99 2.24 1a31A1 GLU 526 HG2 -0.16 0.11 -0.19 -0.04 2.34 2.06 1a31A1 GLU 526 HG3 0.06 -0.07 -0.07 -0.04 2.34 2.22 1a31A1 PHE 527 H 0.11 0.49 0.22 -0.55 8.34 8.61 1a31A1 PHE 527 HA 0.10 0.24 0.71 -0.75 4.62 4.91 1a31A1 PHE 527 HB2 0.06 -0.05 0.13 -0.04 3.15 3.25 1a31A1 PHE 527 HB3 0.41 0.02 -0.06 -0.04 3.06 3.38 1a31A1 PHE 527 HD2 0.06 0.06 -0.10 -0.04 7.28 7.26 1a31A1 PHE 527 HE2 -0.28 -0.01 -0.11 -0.04 7.38 6.93 1a31A1 PHE 527 HZ -1.85 -0.03 -0.10 -0.04 7.32 5.30 1a31A1 ASP 528 H 0.37 0.65 0.24 -0.55 8.40 9.11 1a31A1 ASP 528 HA 0.16 0.16 0.85 -0.75 4.63 5.05 1a31A1 ASP 528 HB2 0.21 0.02 -0.30 -0.04 2.71 2.60 1a31A1 ASP 528 HB3 0.21 0.03 0.11 -0.04 2.70 3.01 1a31A1 PHE 529 H -0.10 0.41 0.19 -0.55 8.34 8.29 1a31A1 PHE 529 HA 0.10 0.12 0.44 -0.75 4.62 4.52 1a31A1 PHE 529 HB2 -0.41 -0.09 0.11 -0.04 3.15 2.72 1a31A1 PHE 529 HB3 -0.07 0.14 -0.13 -0.04 3.06 2.97 1a31A1 PHE 529 HD2 0.06 0.02 -0.39 -0.04 7.28 6.93 1a31A1 PHE 529 HE2 -0.10 0.05 -0.12 -0.04 7.38 7.16 1a31A1 PHE 529 HZ -0.41 -0.06 -0.10 -0.04 7.32 6.71 1a31A1 LEU 530 H 0.21 0.19 0.12 -0.55 8.37 8.34 1a31A1 LEU 530 HA -0.00 0.19 0.68 -0.75 4.35 4.46 1a31A1 LEU 530 HB2 0.09 0.04 0.23 -0.04 1.64 1.97 1a31A1 LEU 530 HB3 0.06 -0.04 -0.12 -0.04 1.64 1.49 1a31A1 LEU 530 HG 0.09 -0.06 -0.11 -0.04 1.64 1.52 1a31A1 LEU 530 HD13 0.06 0.02 -0.01 -0.04 0.93 0.96 1a31A1 LEU 530 HD23 0.03 0.08 -0.24 -0.04 0.89 0.72 1a31A1 GLY 531 H -0.02 0.80 0.15 -0.55 8.43 8.81 1a31A1 GLY 531 HA2 0.26 0.34 0.62 -0.51 4.01 4.72 1a31A1 GLY 531 HA3 0.10 0.02 0.41 -0.51 4.01 4.03 1a31A1 LYS 532 H 0.05 0.13 0.13 -0.55 8.42 8.18 1a31A1 LYS 532 HA 0.05 0.01 0.40 -0.75 4.32 4.02 1a31A1 LYS 532 HB2 0.03 -0.03 0.12 -0.04 1.87 1.95 1a31A1 LYS 532 HB3 0.03 0.08 0.07 -0.04 1.79 1.93 1a31A1 LYS 532 HG2 0.03 0.02 -0.06 -0.04 1.46 1.41 1a31A1 LYS 532 HG3 0.03 -0.04 0.05 -0.04 1.46 1.47 1a31A1 LYS 532 HD2 0.03 -0.02 0.00 -0.04 1.69 1.66 1a31A1 LYS 532 HD3 0.03 0.06 -0.05 -0.04 1.68 1.68 1a31A1 LYS 532 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1a31A1 LYS 532 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.94 1a31A1 ASP 533 H 0.05 0.11 0.16 -0.55 8.40 8.17 1a31A1 ASP 533 HA 0.05 -0.01 0.32 -0.75 4.63 4.23 1a31A1 ASP 533 HB2 0.02 0.23 0.05 -0.04 2.71 2.97 1a31A1 ASP 533 HB3 0.02 -0.00 0.17 -0.04 2.70 2.86 1a31A1 SER 534 H 0.05 0.34 -0.37 -0.55 8.46 7.93 1a31A1 SER 534 HA 0.05 0.07 0.09 -0.75 4.49 3.94 1a31A1 SER 534 HB2 0.03 0.19 -0.15 -0.04 3.95 3.98 1a31A1 SER 534 HB3 0.04 -0.02 0.10 -0.04 3.93 4.00 1a31A1 ILE 535 H 0.02 0.33 -0.66 -0.55 8.25 7.40 1a31A1 ILE 535 HA -0.00 0.07 0.64 -0.75 4.18 4.13 1a31A1 ILE 535 HB 0.01 0.01 0.04 -0.04 1.89 1.91 1a31A1 ILE 535 HG12 0.00 -0.01 -0.04 -0.04 1.49 1.40 1a31A1 ILE 535 HG13 0.01 0.07 -0.19 -0.04 1.21 1.05 1a31A1 ILE 535 HG23 -0.00 0.02 -0.10 -0.04 0.93 0.80 1a31A1 ILE 535 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 1a31A1 ARG 536 H -0.01 0.14 0.17 -0.55 8.46 8.21 1a31A1 ARG 536 HA -0.07 0.19 0.72 -0.75 4.34 4.43 1a31A1 TYR 537 H -0.30 0.68 0.31 -0.55 8.29 8.43 1a31A1 TYR 537 HA -0.19 0.19 0.87 -0.75 4.56 4.68 1a31A1 TYR 537 HB2 -0.44 -0.01 -0.01 -0.04 3.06 2.56 1a31A1 TYR 537 HB3 -1.30 -0.08 0.13 -0.04 2.98 1.69 1a31A1 TYR 537 HD2 -0.23 -0.03 -0.12 -0.04 7.15 6.73 1a31A1 TYR 537 HE2 -0.40 0.03 -0.11 -0.04 6.85 6.33 1a31A1 TYR 538 H -0.16 0.23 0.09 -0.55 8.29 7.91 1a31A1 TYR 538 HA -0.09 0.48 1.09 -0.75 4.56 5.29 1a31A1 TYR 538 HB2 -0.07 -0.06 0.01 -0.04 3.06 2.90 1a31A1 TYR 538 HB3 -0.13 -0.03 0.08 -0.04 2.98 2.87 1a31A1 TYR 538 HD2 -0.04 -0.03 -0.17 -0.04 7.15 6.88 1a31A1 TYR 538 HE2 0.01 -0.03 -0.13 -0.04 6.85 6.66 1a31A1 ASN 539 H -0.72 0.58 0.28 -0.55 8.53 8.13 1a31A1 ASN 539 HA -0.24 0.06 0.65 -0.75 4.76 4.48 1a31A1 ASN 539 HB2 -0.90 0.03 -0.54 -0.04 2.88 1.43 1a31A1 ASN 539 HB3 -0.08 -0.07 -0.10 -0.04 2.79 2.49 1a31A1 ASN 539 HD21 -0.03 0.05 -0.05 -0.04 7.03 6.96 1a31A1 ASN 539 HD22 -0.01 -0.03 -0.10 -0.04 7.74 7.55 1a31A1 LYS 540 H -0.06 0.23 0.14 -0.55 8.42 8.17 1a31A1 LYS 540 HA -0.01 0.19 0.79 -0.75 4.32 4.53 1a31A1 LYS 540 HB2 0.03 -0.01 0.17 -0.04 1.87 2.02 1a31A1 LYS 540 HB3 0.04 0.01 -0.05 -0.04 1.79 1.75 1a31A1 LYS 540 HG2 0.03 0.00 -0.09 -0.04 1.46 1.36 1a31A1 LYS 540 HG3 0.04 -0.00 -0.11 -0.04 1.46 1.34 1a31A1 LYS 540 HD2 0.03 0.00 -0.07 -0.04 1.69 1.61 1a31A1 LYS 540 HD3 0.08 -0.02 -0.07 -0.04 1.68 1.63 1a31A1 LYS 540 HE2 0.05 0.03 0.02 -0.04 2.99 3.04 1a31A1 LYS 540 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 1a31A1 VAL 541 H 0.11 0.65 0.21 -0.55 8.24 8.66 1a31A1 VAL 541 HA 0.11 0.37 1.26 -0.75 4.13 5.11 1a31A1 VAL 541 HB 0.29 -0.09 0.07 -0.04 2.12 2.34 1a31A1 VAL 541 HG13 0.13 0.03 -0.21 -0.04 0.97 0.88 1a31A1 VAL 541 HG23 0.19 0.03 -0.32 -0.04 0.95 0.81 1a31A1 PRO 542 HA 0.16 0.24 0.36 -0.51 4.44 4.69 1a31A1 PRO 542 HB2 0.12 -0.01 0.15 -0.04 2.28 2.51 1a31A1 PRO 542 HB3 0.10 0.03 0.03 -0.04 2.02 2.15 1a31A1 PRO 542 HG2 0.08 0.03 0.09 -0.04 2.03 2.19 1a31A1 PRO 542 HG3 0.08 -0.01 -0.01 -0.04 2.03 2.05 1a31A1 PRO 542 HD2 0.11 0.10 0.19 -0.04 3.68 4.03 1a31A1 PRO 542 HD3 0.09 0.34 0.27 -0.04 3.65 4.30 1a31A1 VAL 543 H 0.23 0.45 0.40 -0.55 8.24 8.78 1a31A1 VAL 543 HA 0.29 0.21 0.92 -0.75 4.13 4.79 1a31A1 VAL 543 HB 0.28 -0.14 0.11 -0.04 2.12 2.34 1a31A1 VAL 543 HG13 0.41 0.08 -0.10 -0.04 0.97 1.32 1a31A1 VAL 543 HG23 0.23 0.01 -0.17 -0.04 0.95 0.98 1a31A1 GLU 544 H 0.04 0.13 0.15 -0.55 8.60 8.38 1a31A1 GLU 544 HA -0.04 0.15 0.69 -0.75 4.29 4.33 1a31A1 GLU 544 HB2 -0.23 -0.01 0.19 -0.04 2.09 2.00 1a31A1 GLU 544 HB3 -0.02 -0.03 0.11 -0.04 1.99 2.00 1a31A1 GLU 544 HG2 0.10 0.03 0.05 -0.04 2.34 2.48 1a31A1 GLU 544 HG3 0.15 0.05 -0.01 -0.04 2.34 2.48 1a31A1 LYS 545 H -0.32 0.25 0.21 -0.55 8.42 8.01 1a31A1 LYS 545 HA -0.99 0.09 0.40 -0.75 4.32 3.07 1a31A1 LYS 545 HB2 -0.55 0.09 0.16 -0.04 1.87 1.53 1a31A1 LYS 545 HB3 -0.22 -0.05 0.13 -0.04 1.79 1.61 1a31A1 LYS 545 HG2 -0.17 -0.01 -0.33 -0.04 1.46 0.91 1a31A1 LYS 545 HG3 -0.40 0.01 -0.01 -0.04 1.46 1.02 1a31A1 LYS 545 HD2 0.00 0.03 0.01 -0.04 1.69 1.70 1a31A1 LYS 545 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.58 1a31A1 LYS 545 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1a31A1 LYS 545 HE3 0.10 0.00 -0.02 -0.04 2.99 3.03 1a31A1 ARG 546 H -0.15 0.14 -0.12 -0.55 8.46 7.78 1a31A1 ARG 546 HA -0.10 0.04 0.45 -0.75 4.34 3.97 1a31A1 ARG 546 HB2 -0.01 -0.02 0.02 -0.04 1.90 1.86 1a31A1 ARG 546 HB3 -0.01 0.17 0.01 -0.04 1.80 1.93 1a31A1 ARG 546 HG2 -0.00 0.02 0.04 -0.04 1.67 1.69 1a31A1 ARG 546 HG3 -0.01 -0.09 0.04 -0.04 1.67 1.56 1a31A1 ARG 546 HD2 0.12 -0.00 -0.01 -0.04 3.22 3.28 1a31A1 ARG 546 HD3 0.13 0.09 -0.09 -0.04 3.22 3.31 1a31A1 VAL 547 H -0.39 0.37 -0.31 -0.55 8.24 7.36 1a31A1 VAL 547 HA -0.60 0.08 0.53 -0.75 4.13 3.38 1a31A1 VAL 547 HB -0.32 0.18 0.16 -0.04 2.12 2.10 1a31A1 VAL 547 HG13 -0.06 -0.00 -0.13 -0.04 0.97 0.73 1a31A1 VAL 547 HG23 -1.84 -0.02 0.04 -0.04 0.95 -0.91 1a31A1 PHE 548 H -0.05 0.41 -0.10 -0.55 8.34 8.04 1a31A1 PHE 548 HA -0.06 0.03 0.26 -0.75 4.62 4.09 1a31A1 PHE 548 HB2 -0.05 0.06 -0.09 -0.04 3.15 3.03 1a31A1 PHE 548 HB3 -0.22 0.07 0.09 -0.04 3.06 2.96 1a31A1 PHE 548 HD2 0.09 0.05 -0.38 -0.04 7.28 6.99 1a31A1 PHE 548 HE2 0.05 -0.03 -0.22 -0.04 7.38 7.14 1a31A1 PHE 548 HZ 0.01 -0.00 -0.32 -0.04 7.32 6.96 1a31A1 LYS 549 H 0.04 0.75 -0.06 -0.55 8.42 8.59 1a31A1 LYS 549 HA 0.04 0.02 0.42 -0.75 4.32 4.05 1a31A1 LYS 549 HB2 -0.06 0.07 0.10 -0.04 1.87 1.94 1a31A1 LYS 549 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.68 1a31A1 LYS 549 HG2 0.06 0.11 0.01 -0.04 1.46 1.60 1a31A1 LYS 549 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.40 1a31A1 LYS 549 HD2 0.12 -0.01 0.00 -0.04 1.69 1.77 1a31A1 LYS 549 HD3 0.40 -0.02 -0.06 -0.04 1.68 1.95 1a31A1 LYS 549 HE2 0.31 -0.00 -0.02 -0.04 2.99 3.23 1a31A1 LYS 549 HE3 0.14 -0.00 -0.02 -0.04 2.99 3.07 1a31A1 ASN 550 H -0.24 0.52 -0.25 -0.55 8.53 8.01 1a31A1 ASN 550 HA -0.45 -0.05 0.41 -0.75 4.76 3.92 1a31A1 ASN 550 HB2 -0.39 0.16 0.31 -0.04 2.88 2.92 1a31A1 ASN 550 HB3 -0.77 -0.07 0.02 -0.04 2.79 1.93 1a31A1 ASN 550 HD21 0.01 0.37 0.17 -0.04 7.03 7.54 1a31A1 ASN 550 HD22 -0.25 -0.11 0.04 -0.04 7.74 7.38 1a31A1 LEU 551 H -0.38 0.52 -0.44 -0.55 8.37 7.52 1a31A1 LEU 551 HA -0.38 -0.01 0.32 -0.75 4.35 3.53 1a31A1 LEU 551 HB2 -0.40 0.25 0.05 -0.04 1.64 1.50 1a31A1 LEU 551 HB3 -0.25 -0.07 -0.05 -0.04 1.64 1.22 1a31A1 LEU 551 HG -0.10 0.25 -0.05 -0.04 1.64 1.70 1a31A1 LEU 551 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 1a31A1 LEU 551 HD23 0.17 -0.02 -0.11 -0.04 0.89 0.88 1a31A1 GLN 552 H -0.34 0.51 -0.32 -0.55 8.47 7.78 1a31A1 GLN 552 HA -0.21 0.06 0.61 -0.75 4.36 4.06 1a31A1 GLN 552 HB2 -0.13 0.11 0.17 -0.04 2.15 2.26 1a31A1 GLN 552 HB3 -0.10 -0.08 0.02 -0.04 2.02 1.82 1a31A1 GLN 552 HG2 -0.34 -0.04 -0.04 -0.04 2.40 1.94 1a31A1 GLN 552 HG3 -0.34 0.17 0.07 -0.04 2.39 2.25 1a31A1 GLN 552 HE21 0.06 -0.03 -0.02 -0.04 6.97 6.93 1a31A1 GLN 552 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 1a31A1 LEU 553 H -0.26 0.48 -0.00 -0.55 8.37 8.03 1a31A1 LEU 553 HA -0.06 -0.01 0.43 -0.75 4.35 3.96 1a31A1 LEU 553 HB2 -0.16 -0.01 0.12 -0.04 1.64 1.56 1a31A1 LEU 553 HB3 -0.28 0.14 0.17 -0.04 1.64 1.63 1a31A1 LEU 553 HG 0.06 -0.00 -0.05 -0.04 1.64 1.61 1a31A1 LEU 553 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1a31A1 LEU 553 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 1a31A1 PHE 554 H -0.40 0.65 -0.10 -0.55 8.34 7.94 1a31A1 PHE 554 HA -0.07 -0.02 0.37 -0.75 4.62 4.15 1a31A1 PHE 554 HB2 -0.18 0.05 0.01 -0.04 3.15 2.99 1a31A1 PHE 554 HB3 -0.18 0.17 0.14 -0.04 3.06 3.15 1a31A1 PHE 554 HD2 -0.10 -0.05 -0.11 -0.04 7.28 6.98 1a31A1 PHE 554 HE2 0.10 -0.07 -0.06 -0.04 7.38 7.31 1a31A1 PHE 554 HZ 0.05 -0.01 -0.33 -0.04 7.32 6.99 1a31A1 MET 555 H -0.05 0.33 -0.72 -0.55 8.47 7.47 1a31A1 MET 555 HA -0.04 0.15 0.89 -0.75 4.52 4.76 1a31A1 MET 555 HB2 -0.10 0.06 0.09 -0.04 2.15 2.16 1a31A1 MET 555 HB3 -0.08 -0.09 0.12 -0.04 2.03 1.93 1a31A1 MET 555 HG2 -0.11 -0.07 -0.06 -0.04 2.63 2.35 1a31A1 MET 555 HG3 -0.12 0.41 0.02 -0.04 2.56 2.83 1a31A1 MET 555 HE3 -0.21 -0.04 -0.15 -0.04 2.10 1.66 1a31A1 GLU 556 H -0.02 0.40 -0.17 -0.55 8.60 8.27 1a31A1 GLU 556 HA -0.03 -0.06 0.53 -0.75 4.29 3.99 1a31A1 ASN 557 H -0.02 0.14 0.26 -0.55 8.53 8.37 1a31A1 ASN 557 HA -0.02 -0.02 0.34 -0.75 4.76 4.31 1a31A1 ASN 557 HB2 -0.01 0.26 0.27 -0.04 2.88 3.36 1a31A1 ASN 557 HB3 -0.01 -0.07 0.23 -0.04 2.79 2.90 1a31A1 ASN 557 HD21 -0.00 -0.05 -0.09 -0.04 7.03 6.85 1a31A1 ASN 557 HD22 -0.00 0.16 -0.23 -0.04 7.74 7.63 1a31A1 LYS 558 H -0.03 0.35 -0.25 -0.55 8.42 7.94 1a31A1 LYS 558 HA -0.02 0.11 0.77 -0.75 4.32 4.42 1a31A1 LYS 558 HB2 -0.04 0.10 -0.08 -0.04 1.87 1.82 1a31A1 LYS 558 HB3 -0.04 -0.00 -0.00 -0.04 1.79 1.71 1a31A1 LYS 558 HG2 -0.02 -0.09 -0.08 -0.04 1.46 1.23 1a31A1 LYS 558 HG3 -0.02 0.06 -0.35 -0.04 1.46 1.12 1a31A1 LYS 558 HD2 -0.04 0.20 0.14 -0.04 1.69 1.95 1a31A1 LYS 558 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.57 1a31A1 LYS 558 HE2 -0.03 -0.18 0.02 -0.04 2.99 2.76 1a31A1 LYS 558 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1a31A1 GLN 559 H -0.03 0.11 0.13 -0.55 8.47 8.13 1a31A1 GLN 559 HA -0.03 0.22 0.76 -0.75 4.36 4.55 1a31A1 GLN 559 HB2 -0.02 -0.05 -0.02 -0.04 2.15 2.01 1a31A1 GLN 559 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 1a31A1 GLN 559 HG2 -0.02 0.01 -0.05 -0.04 2.40 2.30 1a31A1 GLN 559 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.32 1a31A1 GLN 559 HE21 -0.01 -0.02 -0.12 -0.04 6.97 6.78 1a31A1 GLN 559 HE22 -0.02 0.09 -0.23 -0.04 7.69 7.49 1a31A1 PRO 560 HA -0.08 0.08 0.37 -0.51 4.44 4.31 1a31A1 PRO 560 HB2 -0.05 -0.04 0.09 -0.04 2.28 2.25 1a31A1 PRO 560 HB3 -0.07 0.07 0.08 -0.04 2.02 2.07 1a31A1 PRO 560 HG2 -0.03 0.05 0.10 -0.04 2.03 2.11 1a31A1 PRO 560 HG3 -0.04 0.11 0.10 -0.04 2.03 2.16 1a31A1 PRO 560 HD2 -0.03 0.06 0.20 -0.04 3.68 3.87 1a31A1 PRO 560 HD3 -0.03 0.20 0.25 -0.04 3.65 4.03 1a31A1 GLU 561 H -0.04 0.12 -0.16 -0.55 8.60 7.98 1a31A1 GLU 561 HA -0.04 0.07 0.42 -0.75 4.29 3.98 1a31A1 GLU 561 HB2 -0.02 0.02 0.05 -0.04 2.09 2.10 1a31A1 GLU 561 HB3 -0.01 0.01 0.16 -0.04 1.99 2.11 1a31A1 GLU 561 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 1a31A1 GLU 561 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 1a31A1 ASP 562 H -0.06 0.35 -1.02 -0.55 8.40 7.13 1a31A1 ASP 562 HA -0.02 0.20 1.15 -0.75 4.63 5.20 1a31A1 ASP 562 HB2 -0.04 0.30 0.12 -0.04 2.71 3.04 1a31A1 ASP 562 HB3 -0.03 0.08 0.09 -0.04 2.70 2.80 1a31A1 ASP 563 H -0.02 0.10 0.16 -0.55 8.40 8.09 1a31A1 ASP 563 HA -0.01 0.19 0.53 -0.75 4.63 4.58 1a31A1 ASP 563 HB2 -0.02 -0.06 0.05 -0.04 2.71 2.65 1a31A1 ASP 563 HB3 0.00 0.01 -0.24 -0.04 2.70 2.43 1a31A1 LEU 564 H -0.08 0.71 0.26 -0.55 8.37 8.71 1a31A1 LEU 564 HA -0.18 0.16 0.45 -0.75 4.35 4.02 1a31A1 LEU 564 HB2 -0.21 -0.03 -0.35 -0.04 1.64 1.01 1a31A1 LEU 564 HB3 -0.43 0.02 -0.06 -0.04 1.64 1.12 1a31A1 LEU 564 HG -1.03 -0.03 -0.28 -0.04 1.64 0.25 1a31A1 LEU 564 HD13 -0.18 0.03 -0.12 -0.04 0.93 0.62 1a31A1 LEU 564 HD23 -0.41 -0.00 -0.17 -0.04 0.89 0.26 1a31A1 PHE 565 H -0.06 0.24 -0.06 -0.55 8.34 7.91 1a31A1 PHE 565 HA -0.28 0.14 0.70 -0.75 4.62 4.42 1a31A1 PHE 565 HB2 -0.08 0.19 0.18 -0.04 3.15 3.40 1a31A1 PHE 565 HB3 -0.16 -0.12 0.07 -0.04 3.06 2.81 1a31A1 PHE 565 HD2 -0.20 0.05 -0.01 -0.04 7.28 7.07 1a31A1 PHE 565 HE2 0.18 0.02 -0.08 -0.04 7.38 7.46 1a31A1 PHE 565 HZ 0.21 -0.00 -0.19 -0.04 7.32 7.30 1a31A1 ASP 566 H -0.09 0.51 -0.45 -0.55 8.40 7.83 1a31A1 ASP 566 HA -0.02 0.03 0.25 -0.75 4.63 4.13 1a31A1 ASP 566 HB2 -0.03 -0.04 -0.00 -0.04 2.71 2.60 1a31A1 ASP 566 HB3 -0.04 0.19 0.04 -0.04 2.70 2.85 1a31A1 ARG 567 H -0.08 0.08 -0.31 -0.55 8.46 7.60 1a31A1 ARG 567 HA -0.03 0.25 0.97 -0.75 4.34 4.78 1a31A1 LEU 568 H -0.01 0.67 -0.19 -0.55 8.37 8.29 1a31A1 LEU 568 HA -0.05 0.09 0.97 -0.75 4.35 4.60 1a31A1 LEU 568 HB2 -0.07 -0.11 -0.24 -0.04 1.64 1.18 1a31A1 LEU 568 HB3 -0.04 0.15 0.00 -0.04 1.64 1.71 1a31A1 LEU 568 HG -0.16 -0.05 -0.13 -0.04 1.64 1.27 1a31A1 LEU 568 HD13 -0.29 0.01 -0.14 -0.04 0.93 0.47 1a31A1 LEU 568 HD23 -0.09 -0.00 0.14 -0.04 0.89 0.90 1a31A1 ASN 569 H -0.05 0.16 0.24 -0.55 8.53 8.33 1a31A1 ASN 569 HA -0.03 0.28 0.42 -0.75 4.76 4.68 1a31A1 ASN 569 HB2 -0.02 -0.11 0.22 -0.04 2.88 2.94 1a31A1 ASN 569 HB3 -0.01 0.28 0.05 -0.04 2.79 3.07 1a31A1 ASN 569 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.97 1a31A1 ASN 569 HD22 -0.01 0.14 -0.06 -0.04 7.74 7.77 1a31A1 THR 570 H -0.02 0.25 0.11 -0.55 8.28 8.07 1a31A1 THR 570 HA -0.04 0.10 0.47 -0.75 4.39 4.16 1a31A1 THR 570 HB -0.02 0.01 -0.01 -0.04 4.32 4.26 1a31A1 THR 570 HG23 -0.03 0.03 -0.28 -0.04 1.22 0.91 1a31A1 GLY 571 H -0.02 0.10 -0.17 -0.55 8.43 7.80 1a31A1 GLY 571 HA2 -0.01 0.11 0.31 -0.51 4.01 3.91 1a31A1 GLY 571 HA3 -0.01 0.10 0.26 -0.51 4.01 3.85 1a31A1 ILE 572 H -0.02 0.03 -0.18 -0.55 8.25 7.53 1a31A1 ILE 572 HA -0.01 0.08 0.34 -0.75 4.18 3.84 1a31A1 ILE 572 HB -0.04 -0.08 0.24 -0.04 1.89 1.96 1a31A1 ILE 572 HG12 -0.02 0.05 0.04 -0.04 1.49 1.52 1a31A1 ILE 572 HG13 -0.02 -0.10 0.05 -0.04 1.21 1.10 1a31A1 ILE 572 HG23 -0.04 0.04 -0.08 -0.04 0.93 0.80 1a31A1 ILE 572 HD13 -0.03 0.02 -0.00 -0.04 0.88 0.82 1a31A1 LEU 573 H -0.04 0.57 -0.05 -0.55 8.37 8.31 1a31A1 LEU 573 HA -0.00 0.03 0.30 -0.75 4.35 3.92 1a31A1 LEU 573 HB2 -0.09 0.03 0.08 -0.04 1.64 1.62 1a31A1 LEU 573 HB3 -0.05 -0.03 0.14 -0.04 1.64 1.66 1a31A1 LEU 573 HG -0.05 -0.02 -0.25 -0.04 1.64 1.28 1a31A1 LEU 573 HD13 -0.05 0.00 0.00 -0.04 0.93 0.84 1a31A1 LEU 573 HD23 -0.15 -0.00 -0.09 -0.04 0.89 0.61 1a31A1 ASN 574 H -0.01 0.77 -0.00 -0.55 8.53 8.74 1a31A1 ASN 574 HA 0.01 -0.01 0.50 -0.75 4.76 4.50 1a31A1 ASN 574 HB2 -0.00 0.18 0.19 -0.04 2.88 3.21 1a31A1 ASN 574 HB3 0.00 0.02 0.08 -0.04 2.79 2.85 1a31A1 ASN 574 HD21 -0.00 -0.16 0.08 -0.04 7.03 6.90 1a31A1 ASN 574 HD22 -0.00 0.06 -0.02 -0.04 7.74 7.74 1a31A1 LYS 575 H 0.02 0.61 -0.20 -0.55 8.42 8.29 1a31A1 LYS 575 HA 0.01 -0.01 0.37 -0.75 4.32 3.93 1a31A1 LYS 575 HB2 0.01 -0.06 0.10 -0.04 1.87 1.88 1a31A1 LYS 575 HB3 0.02 0.25 0.27 -0.04 1.79 2.28 1a31A1 LYS 575 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.37 1a31A1 LYS 575 HG3 0.04 0.01 -0.25 -0.04 1.46 1.22 1a31A1 LYS 575 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1a31A1 LYS 575 HD3 0.01 -0.02 0.07 -0.04 1.68 1.70 1a31A1 LYS 575 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1a31A1 LYS 575 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1a31A1 HIS 576 H 0.11 0.48 -0.09 -0.55 8.41 8.37 1a31A1 HIS 576 HA -0.01 0.00 0.35 -0.75 4.63 4.22 1a31A1 HIS 576 HB2 -0.02 -0.04 0.09 -0.04 3.26 3.25 1a31A1 HIS 576 HB3 -0.02 0.19 0.18 -0.04 3.20 3.50 1a31A1 HIS 576 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 1a31A1 HIS 576 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.64 1a31A1 LEU 577 H 0.03 0.49 -0.04 -0.55 8.37 8.30 1a31A1 LEU 577 HA -0.12 -0.01 0.41 -0.75 4.35 3.88 1a31A1 LEU 577 HB2 0.02 0.06 0.17 -0.04 1.64 1.85 1a31A1 LEU 577 HB3 0.05 0.04 -0.18 -0.04 1.64 1.51 1a31A1 LEU 577 HG 0.02 0.08 -0.03 -0.04 1.64 1.67 1a31A1 LEU 577 HD13 0.02 -0.05 -0.26 -0.04 0.93 0.60 1a31A1 LEU 577 HD23 0.10 -0.00 -0.09 -0.04 0.89 0.86 1a31A1 GLN 578 H -0.02 0.64 -0.14 -0.55 8.47 8.41 1a31A1 GLN 578 HA -0.02 0.06 0.43 -0.75 4.36 4.08 1a31A1 GLN 578 HB2 -0.01 0.22 0.24 -0.04 2.15 2.56 1a31A1 GLN 578 HB3 -0.02 -0.09 -0.01 -0.04 2.02 1.86 1a31A1 GLN 578 HG2 -0.00 0.17 0.06 -0.04 2.40 2.58 1a31A1 GLN 578 HG3 -0.01 -0.08 -0.00 -0.04 2.39 2.26 1a31A1 GLN 578 HE21 -0.02 -0.08 0.03 -0.04 6.97 6.86 1a31A1 GLN 578 HE22 -0.01 0.05 -0.13 -0.04 7.69 7.57 1a31A1 ASP 579 H -0.05 0.41 -0.25 -0.55 8.40 7.96 1a31A1 ASP 579 HA -0.03 -0.03 0.33 -0.75 4.63 4.15 1a31A1 ASP 579 HB2 0.00 0.01 0.11 -0.04 2.71 2.79 1a31A1 ASP 579 HB3 -0.06 0.13 0.11 -0.04 2.70 2.84 1a31A1 LEU 580 H -0.14 0.33 -0.48 -0.55 8.37 7.53 1a31A1 LEU 580 HA -0.09 0.03 0.57 -0.75 4.35 4.11 1a31A1 LEU 580 HB2 -0.11 0.14 0.10 -0.04 1.64 1.73 1a31A1 LEU 580 HB3 -0.09 -0.09 0.05 -0.04 1.64 1.47 1a31A1 LEU 580 HG -0.57 0.15 -0.05 -0.04 1.64 1.14 1a31A1 LEU 580 HD13 -0.09 -0.04 -0.03 -0.04 0.93 0.73 1a31A1 LEU 580 HD23 -0.22 -0.05 -0.14 -0.04 0.89 0.43 1a31A1 MET 581 H -0.06 0.43 -0.22 -0.55 8.47 8.07 1a31A1 MET 581 HA -0.04 -0.02 0.43 -0.75 4.52 4.14 1a31A1 MET 581 HB2 -0.05 0.17 -0.03 -0.04 2.15 2.19 1a31A1 MET 581 HB3 -0.05 -0.07 -0.09 -0.04 2.03 1.78 1a31A1 MET 581 HG2 -0.04 0.13 -0.30 -0.04 2.63 2.37 1a31A1 MET 581 HG3 -0.05 -0.02 0.00 -0.04 2.56 2.45 1a31A1 MET 581 HE3 -0.05 0.04 -0.16 -0.04 2.10 1.90 1a31A1 GLU 582 H -0.04 0.11 0.11 -0.55 8.60 8.23 1a31A1 GLU 582 HA -0.03 0.03 0.48 -0.75 4.29 4.02 1a31A1 GLY 583 H -0.02 0.12 0.21 -0.55 8.43 8.19 1a31A1 GLY 583 HA2 -0.02 -0.04 0.33 -0.51 4.01 3.76 1a31A1 GLY 583 HA3 -0.03 0.17 0.71 -0.51 4.01 4.36 1a31A1 LEU 584 H -0.02 0.59 -0.12 -0.55 8.37 8.27 1a31A1 LEU 584 HA 0.01 0.06 0.64 -0.75 4.35 4.31 1a31A1 LEU 584 HB2 -0.03 0.01 -0.08 -0.04 1.64 1.51 1a31A1 LEU 584 HB3 -0.00 0.24 0.01 -0.04 1.64 1.85 1a31A1 LEU 584 HG 0.15 -0.11 -0.40 -0.04 1.64 1.23 1a31A1 LEU 584 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 1a31A1 LEU 584 HD23 0.11 0.00 -0.09 -0.04 0.89 0.87 1a31A1 THR 585 H 0.06 0.21 0.22 -0.55 8.28 8.23 1a31A1 THR 585 HA 0.04 0.22 0.83 -0.75 4.39 4.74 1a31A1 THR 585 HB 0.03 -0.14 0.15 -0.04 4.32 4.32 1a31A1 THR 585 HG23 0.01 0.06 -0.20 -0.04 1.22 1.06 1a31A1 ALA 586 H 0.03 0.14 0.14 -0.55 8.40 8.16 1a31A1 ALA 586 HA 0.05 0.17 0.36 -0.75 4.34 4.16 1a31A1 ALA 586 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 1a31A1 LYS 587 H 0.06 0.07 -0.11 -0.55 8.42 7.88 1a31A1 LYS 587 HA 0.08 0.10 0.26 -0.75 4.32 4.00 1a31A1 LYS 587 HB2 0.04 0.09 0.10 -0.04 1.87 2.06 1a31A1 LYS 587 HB3 0.04 -0.09 0.12 -0.04 1.79 1.81 1a31A1 LYS 587 HG2 0.03 -0.08 -0.04 -0.04 1.46 1.33 1a31A1 LYS 587 HG3 0.04 0.11 -0.35 -0.04 1.46 1.23 1a31A1 LYS 587 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1a31A1 LYS 587 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.61 1a31A1 LYS 587 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1a31A1 LYS 587 HE3 -0.00 0.04 -0.08 -0.04 2.99 2.90 1a31A1 VAL 588 H 0.14 0.32 -0.57 -0.55 8.24 7.58 1a31A1 VAL 588 HA 0.08 0.06 0.43 -0.75 4.13 3.95 1a31A1 VAL 588 HB 0.07 0.12 0.09 -0.04 2.12 2.36 1a31A1 VAL 588 HG13 0.01 0.02 -0.05 -0.04 0.97 0.92 1a31A1 VAL 588 HG23 0.04 0.01 0.09 -0.04 0.95 1.05 1a31A1 PHE 589 H 0.47 0.56 -0.11 -0.55 8.34 8.70 1a31A1 PHE 589 HA 0.19 0.03 0.45 -0.75 4.62 4.53 1a31A1 PHE 589 HB2 0.06 0.14 0.08 -0.04 3.15 3.39 1a31A1 PHE 589 HB3 0.11 0.13 -0.06 -0.04 3.06 3.20 1a31A1 PHE 589 HD2 0.07 0.06 0.03 -0.04 7.28 7.40 1a31A1 PHE 589 HE2 0.05 -0.01 -0.09 -0.04 7.38 7.29 1a31A1 PHE 589 HZ 0.04 -0.01 -0.09 -0.04 7.32 7.22 1a31A1 ARG 590 H 0.19 0.22 -0.30 -0.55 8.46 8.02 1a31A1 ARG 590 HA 0.13 0.16 0.42 -0.75 4.34 4.29 1a31A1 ARG 590 HB2 0.08 0.03 0.06 -0.04 1.90 2.03 1a31A1 ARG 590 HB3 0.07 0.05 0.02 -0.04 1.80 1.89 1a31A1 ARG 590 HG2 0.08 0.13 -0.06 -0.04 1.67 1.78 1a31A1 ARG 590 HG3 0.09 -0.11 0.02 -0.04 1.67 1.63 1a31A1 ARG 590 HD2 0.03 -0.19 -0.08 -0.04 3.22 2.94 1a31A1 ARG 590 HD3 0.05 -0.05 0.00 -0.04 3.22 3.18 1a31A1 THR 591 H 0.12 0.26 -0.10 -0.55 8.28 8.01 1a31A1 THR 591 HA 0.09 0.13 0.41 -0.75 4.39 4.27 1a31A1 THR 591 HB 0.13 0.01 0.20 -0.04 4.32 4.62 1a31A1 THR 591 HG23 0.08 0.02 -0.03 -0.04 1.22 1.25 1a31A1 TYR 592 H 0.25 0.68 0.03 -0.55 8.29 8.70 1a31A1 TYR 592 HA 0.27 -0.05 0.34 -0.75 4.56 4.37 1a31A1 TYR 592 HB2 0.10 0.02 0.16 -0.04 3.06 3.30 1a31A1 TYR 592 HB3 -0.02 0.12 0.19 -0.04 2.98 3.23 1a31A1 TYR 592 HD2 0.11 0.08 0.02 -0.04 7.15 7.32 1a31A1 TYR 592 HE2 0.09 0.00 -0.02 -0.04 6.85 6.88 1a31A1 ASN 593 H 0.16 0.66 -0.14 -0.55 8.53 8.67 1a31A1 ASN 593 HA -0.37 -0.03 0.48 -0.75 4.76 4.08 1a31A1 ASN 593 HB2 0.09 0.10 0.18 -0.04 2.88 3.21 1a31A1 ASN 593 HB3 0.02 -0.00 -0.01 -0.04 2.79 2.76 1a31A1 ASN 593 HD21 0.24 0.16 0.11 -0.04 7.03 7.50 1a31A1 ASN 593 HD22 0.11 -0.02 0.04 -0.04 7.74 7.83 1a31A1 ALA 594 H -0.03 0.45 -0.28 -0.55 8.40 8.00 1a31A1 ALA 594 HA -0.08 0.07 0.51 -0.75 4.34 4.09 1a31A1 ALA 594 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 1a31A1 SER 595 H -0.20 0.74 0.01 -0.55 8.46 8.47 1a31A1 SER 595 HA -0.31 0.03 0.50 -0.75 4.49 3.95 1a31A1 SER 595 HB2 -0.92 0.11 0.17 -0.04 3.95 3.27 1a31A1 SER 595 HB3 -1.36 -0.11 0.09 -0.04 3.93 2.51 1a31A1 ILE 596 H -0.45 0.64 -0.05 -0.55 8.25 7.85 1a31A1 ILE 596 HA -0.14 -0.07 0.33 -0.75 4.18 3.54 1a31A1 ILE 596 HB -0.25 0.08 0.16 -0.04 1.89 1.83 1a31A1 ILE 596 HG12 0.02 0.02 0.01 -0.04 1.49 1.50 1a31A1 ILE 596 HG13 -0.02 -0.02 -0.03 -0.04 1.21 1.10 1a31A1 ILE 596 HG23 -0.30 0.05 0.00 -0.04 0.93 0.64 1a31A1 ILE 596 HD13 0.20 -0.02 0.05 -0.04 0.88 1.06 1a31A1 THR 597 H -0.19 0.44 -0.31 -0.55 8.28 7.68 1a31A1 THR 597 HA -0.08 -0.02 0.36 -0.75 4.39 3.90 1a31A1 THR 597 HB -0.11 0.12 0.12 -0.04 4.32 4.40 1a31A1 THR 597 HG23 -0.07 0.00 -0.23 -0.04 1.22 0.89 1a31A1 LEU 598 H -0.16 0.53 -0.10 -0.55 8.37 8.09 1a31A1 LEU 598 HA -0.18 0.09 0.40 -0.75 4.35 3.90 1a31A1 LEU 598 HB2 -0.19 0.09 0.07 -0.04 1.64 1.57 1a31A1 LEU 598 HB3 -0.20 0.06 0.10 -0.04 1.64 1.56 1a31A1 LEU 598 HG -0.31 -0.07 -0.24 -0.04 1.64 0.98 1a31A1 LEU 598 HD13 -0.46 0.01 -0.19 -0.04 0.93 0.25 1a31A1 LEU 598 HD23 -0.24 -0.01 -0.13 -0.04 0.89 0.47 1a31A1 GLN 599 H -0.15 0.54 -0.19 -0.55 8.47 8.12 1a31A1 GLN 599 HA -0.05 0.01 0.31 -0.75 4.36 3.87 1a31A1 GLN 599 HB2 -0.03 -0.03 0.10 -0.04 2.15 2.15 1a31A1 GLN 599 HB3 -0.02 0.13 0.17 -0.04 2.02 2.26 1a31A1 GLN 599 HG2 0.05 0.03 -0.17 -0.04 2.40 2.26 1a31A1 GLN 599 HG3 0.06 0.02 0.05 -0.04 2.39 2.48 1a31A1 GLN 599 HE21 0.11 -0.23 0.02 -0.04 6.97 6.83 1a31A1 GLN 599 HE22 0.12 0.13 -0.01 -0.04 7.69 7.89 1a31A1 GLN 600 H -0.04 0.71 -0.01 -0.55 8.47 8.58 1a31A1 GLN 600 HA 0.02 0.01 0.63 -0.75 4.36 4.27 1a31A1 GLN 600 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 1a31A1 GLN 600 HB3 -0.02 0.15 0.16 -0.04 2.02 2.27 1a31A1 GLN 600 HG2 0.02 -0.08 0.08 -0.04 2.40 2.38 1a31A1 GLN 600 HG3 0.02 -0.03 0.02 -0.04 2.39 2.36 1a31A1 GLN 600 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 1a31A1 GLN 600 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.58 1a31A1 GLN 601 H -0.06 0.77 -0.09 -0.55 8.47 8.54 1a31A1 GLN 601 HA -0.02 -0.00 0.51 -0.75 4.36 4.09 1a31A1 GLN 601 HB2 -0.11 0.13 0.14 -0.04 2.15 2.27 1a31A1 GLN 601 HB3 -0.08 -0.10 0.08 -0.04 2.02 1.88 1a31A1 GLN 601 HG2 -0.05 0.13 0.09 -0.04 2.40 2.52 1a31A1 GLN 601 HG3 -0.07 -0.01 0.01 -0.04 2.39 2.28 1a31A1 GLN 601 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 1a31A1 GLN 601 HE22 -0.02 -0.00 -0.08 -0.04 7.69 7.55 1a31A1 LEU 602 H -0.06 0.45 -0.41 -0.55 8.37 7.80 1a31A1 LEU 602 HA -0.08 0.04 0.62 -0.75 4.35 4.18 1a31A1 LEU 602 HB2 -0.08 0.19 0.15 -0.04 1.64 1.87 1a31A1 LEU 602 HB3 -0.01 -0.07 -0.04 -0.04 1.64 1.47 1a31A1 LEU 602 HG -0.42 0.09 -0.04 -0.04 1.64 1.23 1a31A1 LEU 602 HD13 -0.48 -0.04 -0.14 -0.04 0.93 0.23 1a31A1 LEU 602 HD23 -0.94 -0.02 -0.04 -0.04 0.89 -0.15 1a31A1 LYS 603 H 0.08 0.30 -0.17 -0.55 8.42 8.07 1a31A1 LYS 603 HA 0.28 0.07 0.44 -0.75 4.32 4.36 1a31A1 LYS 603 HB2 0.10 0.09 0.23 -0.04 1.87 2.24 1a31A1 LYS 603 HB3 0.10 0.01 0.11 -0.04 1.79 1.96 1a31A1 LYS 603 HG2 0.21 0.01 0.08 -0.04 1.46 1.72 1a31A1 LYS 603 HG3 0.14 0.00 0.04 -0.04 1.46 1.60 1a31A1 LYS 603 HD2 0.10 -0.01 -0.01 -0.04 1.69 1.73 1a31A1 LYS 603 HD3 0.09 -0.03 0.01 -0.04 1.68 1.71 1a31A1 LYS 603 HE2 0.06 -0.04 0.01 -0.04 2.99 2.97 1a31A1 LYS 603 HE3 0.07 0.04 0.06 -0.04 2.99 3.12 1a31A1 GLU 604 H 0.06 0.50 -0.00 -0.55 8.60 8.60 1a31A1 GLU 604 HA 0.06 0.02 0.20 -0.75 4.29 3.81 1a31A1 GLU 604 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 1a31A1 GLU 604 HB3 0.02 0.03 0.12 -0.04 1.99 2.11 1a31A1 GLU 604 HG2 0.02 0.02 -0.18 -0.04 2.34 2.16 1a31A1 GLU 604 HG3 0.02 -0.05 0.06 -0.04 2.34 2.33 1a31A1 LEU 605 H 0.05 0.30 -0.45 -0.55 8.37 7.72 1a31A1 LEU 605 HA 0.02 0.19 1.00 -0.75 4.35 4.81 1a31A1 LEU 605 HB2 0.00 0.17 0.09 -0.04 1.64 1.86 1a31A1 LEU 605 HB3 0.01 -0.13 0.09 -0.04 1.64 1.56 1a31A1 LEU 605 HG -0.00 -0.05 -0.13 -0.04 1.64 1.41 1a31A1 LEU 605 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 1a31A1 LEU 605 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 1a31A1 THR 606 H 0.15 0.40 -0.21 -0.55 8.28 8.06 1a31A1 THR 606 HA 0.11 -0.11 0.46 -0.75 4.39 4.10 1a31A1 THR 606 HB 0.30 0.17 0.18 -0.04 4.32 4.94 1a31A1 THR 606 HG23 -0.61 -0.06 -0.24 -0.04 1.22 0.27 1a31A1 ALA 607 H -0.08 0.04 0.21 -0.55 8.40 8.02 1a31A1 ALA 607 HA -0.10 0.20 0.60 -0.75 4.34 4.29 1a31A1 ALA 607 HB3 -0.09 -0.02 0.08 -0.04 1.41 1.33 1a31A1 PRO 608 HA -0.75 0.09 0.25 -0.51 4.44 3.52 1a31A1 PRO 608 HB2 -0.10 -0.02 -0.01 -0.04 2.28 2.11 1a31A1 PRO 608 HB3 -0.11 0.04 0.11 -0.04 2.02 2.02 1a31A1 PRO 608 HG2 -0.05 -0.03 0.05 -0.04 2.03 1.95 1a31A1 PRO 608 HG3 -0.04 0.10 0.09 -0.04 2.03 2.14 1a31A1 PRO 608 HD2 -0.09 -0.00 0.17 -0.04 3.68 3.71 1a31A1 PRO 608 HD3 -0.10 0.54 0.35 -0.04 3.65 4.41 1a31A1 ASP 609 H -0.18 0.05 -0.83 -0.55 8.40 6.89 1a31A1 ASP 609 HA -0.12 0.19 0.70 -0.75 4.63 4.64 1a31A1 ASP 609 HB2 -0.07 -0.04 0.10 -0.04 2.71 2.66 1a31A1 ASP 609 HB3 -0.06 -0.01 0.12 -0.04 2.70 2.71 1a31A1 GLU 610 H -0.24 0.28 -0.05 -0.55 8.60 8.04 1a31A1 GLU 610 HA -0.09 0.18 0.76 -0.75 4.29 4.39 1a31A1 ASN 611 H -0.06 0.12 0.16 -0.55 8.53 8.20 1a31A1 ASN 611 HA -0.05 0.20 0.86 -0.75 4.76 5.01 1a31A1 ASN 611 HB2 -0.03 0.03 0.12 -0.04 2.88 2.96 1a31A1 ASN 611 HB3 -0.03 0.10 0.09 -0.04 2.79 2.91 1a31A1 ASN 611 HD21 -0.01 0.04 0.07 -0.04 7.03 7.09 1a31A1 ASN 611 HD22 -0.01 0.07 0.05 -0.04 7.74 7.81 1a31A1 ILE 612 H -0.05 0.25 0.12 -0.55 8.25 8.02 1a31A1 ILE 612 HA -0.06 0.10 0.35 -0.75 4.18 3.82 1a31A1 ILE 612 HB -0.02 -0.00 0.13 -0.04 1.89 1.95 1a31A1 ILE 612 HG12 -0.04 -0.07 0.17 -0.04 1.49 1.52 1a31A1 ILE 612 HG13 -0.03 0.05 0.09 -0.04 1.21 1.28 1a31A1 ILE 612 HG23 -0.03 0.03 0.05 -0.04 0.93 0.93 1a31A1 ILE 612 HD13 -0.07 0.02 0.01 -0.04 0.88 0.80 1a31A1 PRO 613 HA 0.02 0.13 0.39 -0.51 4.44 4.48 1a31A1 PRO 613 HB2 0.01 0.04 -0.03 -0.04 2.28 2.25 1a31A1 PRO 613 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1a31A1 PRO 613 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 1a31A1 PRO 613 HG3 -0.00 0.07 0.04 -0.04 2.03 2.10 1a31A1 PRO 613 HD2 -0.02 -0.05 -0.27 -0.04 3.68 3.29 1a31A1 PRO 613 HD3 -0.01 0.13 0.06 -0.04 3.65 3.79 1a31A1 ALA 614 H 0.00 0.26 0.05 -0.55 8.40 8.17 1a31A1 ALA 614 HA 0.02 0.09 0.58 -0.75 4.34 4.28 1a31A1 ALA 614 HB3 -0.01 0.00 0.14 -0.04 1.41 1.50 1a31A1 LYS 615 H 0.01 0.60 -0.12 -0.55 8.42 8.36 1a31A1 LYS 615 HA 0.11 0.04 0.58 -0.75 4.32 4.29 1a31A1 LYS 615 HB2 -0.03 0.12 -0.07 -0.04 1.87 1.85 1a31A1 LYS 615 HB3 0.07 0.05 -0.16 -0.04 1.79 1.71 1a31A1 LYS 615 HG2 -0.09 -0.06 0.07 -0.04 1.46 1.33 1a31A1 LYS 615 HG3 -0.14 -0.13 -0.07 -0.04 1.46 1.08 1a31A1 LYS 615 HD2 -0.33 0.03 -0.15 -0.04 1.69 1.21 1a31A1 LYS 615 HD3 -0.63 0.03 -0.08 -0.04 1.68 0.96 1a31A1 LYS 615 HE2 -0.72 -0.02 -0.14 -0.04 2.99 2.07 1a31A1 LYS 615 HE3 -0.41 -0.17 0.03 -0.04 2.99 2.40 1a31A1 ILE 616 H 0.13 0.39 -0.28 -0.55 8.25 7.93 1a31A1 ILE 616 HA 0.30 0.04 0.45 -0.75 4.18 4.22 1a31A1 ILE 616 HB 0.07 0.30 0.23 -0.04 1.89 2.45 1a31A1 ILE 616 HG12 0.13 -0.04 -0.02 -0.04 1.49 1.51 1a31A1 ILE 616 HG13 0.09 0.33 0.11 -0.04 1.21 1.70 1a31A1 ILE 616 HG23 0.04 -0.01 -0.03 -0.04 0.93 0.89 1a31A1 ILE 616 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.79 1a31A1 LEU 617 H 0.09 0.14 -0.57 -0.55 8.37 7.49 1a31A1 LEU 617 HA 0.05 0.03 0.42 -0.75 4.35 4.11 1a31A1 LEU 617 HB2 0.04 0.41 0.36 -0.04 1.64 2.41 1a31A1 LEU 617 HB3 0.03 -0.05 0.01 -0.04 1.64 1.59 1a31A1 LEU 617 HG 0.03 0.05 0.09 -0.04 1.64 1.77 1a31A1 LEU 617 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 1a31A1 LEU 617 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1a31A1 SER 618 H 0.11 0.49 0.04 -0.55 8.46 8.55 1a31A1 SER 618 HA 0.03 0.00 0.39 -0.75 4.49 4.16 1a31A1 SER 618 HB2 0.27 0.22 0.28 -0.04 3.95 4.68 1a31A1 SER 618 HB3 0.16 -0.01 -0.11 -0.04 3.93 3.92 1a31A1 TYR 619 H 0.22 0.55 -0.43 -0.55 8.29 8.08 1a31A1 TYR 619 HA -0.47 -0.01 0.30 -0.75 4.56 3.63 1a31A1 TYR 619 HB2 -0.37 -0.01 0.08 -0.04 3.06 2.73 1a31A1 TYR 619 HB3 -0.10 0.26 0.15 -0.04 2.98 3.24 1a31A1 TYR 619 HD2 -1.01 0.03 -0.13 -0.04 7.15 6.01 1a31A1 TYR 619 HE2 -0.29 -0.02 -0.07 -0.04 6.85 6.42 1a31A1 ASN 620 H 0.07 0.43 -0.20 -0.55 8.53 8.29 1a31A1 ASN 620 HA -0.04 0.02 0.38 -0.75 4.76 4.37 1a31A1 ASN 620 HB2 0.03 0.08 0.20 -0.04 2.88 3.15 1a31A1 ASN 620 HB3 0.00 -0.06 -0.06 -0.04 2.79 2.63 1a31A1 ASN 620 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.98 1a31A1 ASN 620 HD22 0.02 -0.04 -0.01 -0.04 7.74 7.68 1a31A1 ARG 621 H -0.03 0.73 -0.10 -0.55 8.46 8.50 1a31A1 ARG 621 HA -0.04 0.01 0.52 -0.75 4.34 4.07 1a31A1 ARG 621 HB2 -0.03 0.08 0.17 -0.04 1.90 2.09 1a31A1 ARG 621 HB3 -0.03 -0.05 0.04 -0.04 1.80 1.72 1a31A1 ARG 621 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.57 1a31A1 ARG 621 HG3 -0.00 0.08 -0.06 -0.04 1.67 1.65 1a31A1 ARG 621 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1a31A1 ARG 621 HD3 -0.00 -0.06 -0.05 -0.04 3.22 3.07 1a31A1 ALA 622 H -0.16 0.83 -0.06 -0.55 8.40 8.47 1a31A1 ALA 622 HA -0.13 -0.02 0.27 -0.75 4.34 3.71 1a31A1 ALA 622 HB3 -0.29 0.04 -0.05 -0.04 1.41 1.06 1a31A1 ASN 623 H -0.31 0.58 -0.30 -0.55 8.53 7.95 1a31A1 ASN 623 HA -0.26 -0.04 0.26 -0.75 4.76 3.96 1a31A1 ASN 623 HB2 -0.56 0.27 0.14 -0.04 2.88 2.69 1a31A1 ASN 623 HB3 -0.16 -0.00 0.09 -0.04 2.79 2.68 1a31A1 ASN 623 HD21 -0.00 -0.06 0.03 -0.04 7.03 6.96 1a31A1 ASN 623 HD22 -0.04 0.02 0.00 -0.04 7.74 7.68 1a31A1 ARG 624 H -0.11 0.42 -0.99 -0.55 8.46 7.23 1a31A1 ARG 624 HA -0.05 0.09 0.78 -0.75 4.34 4.41 1a31A1 ALA 625 H -0.06 0.26 0.10 -0.55 8.40 8.15 1a31A1 ALA 625 HA -0.03 0.03 0.44 -0.75 4.34 4.03 1a31A1 ALA 625 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.40 1a31A1 VAL 626 H -0.08 0.23 -0.56 -0.55 8.24 7.28 1a31A1 VAL 626 HA -0.06 0.03 0.34 -0.75 4.13 3.69 1a31A1 VAL 626 HB -0.12 0.07 -0.02 -0.04 2.12 2.01 1a31A1 VAL 626 HG13 -0.08 0.07 0.12 -0.04 0.97 1.04 1a31A1 VAL 626 HG23 -0.11 -0.07 0.05 -0.04 0.95 0.78 1a31A1 LYS 720 HA 0.06 -0.05 0.26 -0.75 4.32 3.83 1a31A1 LEU 721 H 0.10 0.09 0.08 -0.55 8.37 8.08 1a31A1 LEU 721 HA 0.19 0.12 0.31 -0.75 4.35 4.22 1a31A1 ASN 722 H 0.12 0.09 -1.19 -0.55 8.53 7.00 1a31A1 ASN 722 HA 0.21 0.23 0.92 -0.75 4.76 5.36 1a31A1 ASN 722 HB2 0.08 0.03 -0.00 -0.04 2.88 2.95 1a31A1 ASN 722 HB3 0.08 -0.04 0.06 -0.04 2.79 2.85 1a31A1 ASN 722 HD21 0.06 -0.03 -0.11 -0.04 7.03 6.91 1a31A1 ASN 722 HD22 0.07 0.01 -0.13 -0.04 7.74 7.65 1a31A1 LEU 724 HA -0.04 -0.13 0.24 -0.75 4.35 3.67 1a31A1 LEU 724 HB2 -0.03 -0.04 -0.03 -0.04 1.64 1.50 1a31A1 LEU 724 HB3 -0.11 -0.07 -0.16 -0.04 1.64 1.26 1a31A1 LEU 724 HG 0.02 0.13 0.06 -0.04 1.64 1.81 1a31A1 LEU 724 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1a31A1 LEU 724 HD23 -0.09 -0.04 -0.18 -0.04 0.89 0.54 1a31A1 ASP 725 H -0.26 0.08 0.11 -0.55 8.40 7.78 1a31A1 ASP 725 HA -1.79 0.14 0.47 -0.75 4.63 2.70 1a31A1 ASP 725 HB2 0.03 0.08 0.15 -0.04 2.71 2.93 1a31A1 ASP 725 HB3 -0.09 -0.06 0.18 -0.04 2.70 2.68 1a31A1 PRO 726 HA -0.40 0.08 0.19 -0.51 4.44 3.80 1a31A1 PRO 726 HB2 -1.12 -0.03 -0.06 -0.04 2.28 1.03 1a31A1 PRO 726 HB3 -2.13 0.12 0.08 -0.04 2.02 0.04 1a31A1 PRO 726 HG2 -1.10 -0.10 0.04 -0.04 2.03 0.83 1a31A1 PRO 726 HG3 -1.13 0.07 0.05 -0.04 2.03 0.98 1a31A1 PRO 726 HD2 -0.89 0.02 0.22 -0.04 3.68 2.98 1a31A1 PRO 726 HD3 -0.81 0.42 0.27 -0.04 3.65 3.49 1a31A1 ARG 727 H -0.54 0.16 -0.34 -0.55 8.46 7.18 1a31A1 ARG 727 HA -0.44 0.12 0.36 -0.75 4.34 3.62 1a31A1 ARG 727 HB2 -0.80 -0.00 -0.07 -0.04 1.90 0.98 1a31A1 ARG 727 HB3 -1.44 0.01 -0.11 -0.04 1.80 0.23 1a31A1 ARG 727 HG2 -0.45 0.12 0.02 -0.04 1.67 1.32 1a31A1 ARG 727 HG3 -0.51 -0.08 0.01 -0.04 1.67 1.05 1a31A1 ARG 727 HD2 -0.40 0.02 -0.06 -0.04 3.22 2.74 1a31A1 ARG 727 HD3 -0.02 0.04 -0.05 -0.04 3.22 3.15 1a31A1 ILE 728 H -0.21 0.53 -0.31 -0.55 8.25 7.70 1a31A1 ILE 728 HA 0.21 0.05 0.33 -0.75 4.18 4.01 1a31A1 ILE 728 HB -0.10 0.16 0.04 -0.04 1.89 1.96 1a31A1 ILE 728 HG12 0.30 -0.12 -0.01 -0.04 1.49 1.62 1a31A1 ILE 728 HG13 0.15 -0.05 0.03 -0.04 1.21 1.29 1a31A1 ILE 728 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 1a31A1 ILE 728 HD13 -0.25 0.01 0.04 -0.04 0.88 0.63 1a31A1 THR 729 H -0.08 0.26 -0.26 -0.55 8.28 7.65 1a31A1 THR 729 HA 0.09 0.07 0.37 -0.75 4.39 4.17 1a31A1 THR 729 HB 0.00 0.09 0.00 -0.04 4.32 4.37 1a31A1 THR 729 HG23 -0.43 -0.01 -0.15 -0.04 1.22 0.60 1a31A1 VAL 730 H -0.09 0.35 -0.43 -0.55 8.24 7.53 1a31A1 VAL 730 HA -0.03 -0.00 0.35 -0.75 4.13 3.70 1a31A1 VAL 730 HB -0.20 0.02 0.08 -0.04 2.12 1.98 1a31A1 VAL 730 HG13 -0.10 0.04 -0.16 -0.04 0.97 0.72 1a31A1 VAL 730 HG23 -0.09 -0.01 -0.28 -0.04 0.95 0.53 1a31A1 ALA 731 H 0.01 0.57 -0.28 -0.55 8.40 8.14 1a31A1 ALA 731 HA 0.00 -0.07 -0.01 -0.75 4.34 3.51 1a31A1 ALA 731 HB3 0.14 0.02 0.04 -0.04 1.41 1.57 1a31A1 TRP 732 H 0.28 0.48 -0.10 -0.55 7.97 8.09 1a31A1 TRP 732 HA -0.17 0.03 0.29 -0.75 4.62 4.01 1a31A1 TRP 732 HB2 0.09 0.07 0.08 -0.04 3.23 3.43 1a31A1 TRP 732 HB3 0.10 0.05 0.06 -0.04 3.23 3.40 1a31A1 TRP 732 HD1 0.38 0.03 -0.07 -0.04 7.22 7.52 1a31A1 TRP 732 HE1 0.26 0.07 -0.03 -0.04 10.20 10.46 1a31A1 TRP 732 HE3 0.04 0.07 -0.22 -0.04 7.59 7.44 1a31A1 TRP 732 HZ2 0.08 -0.00 -0.08 -0.04 7.44 7.40 1a31A1 TRP 732 HZ3 -0.13 -0.01 -0.14 -0.04 7.13 6.81 1a31A1 TRP 732 HH2 0.07 -0.04 -0.38 -0.04 7.19 6.80 1a31A1 CYS 733 H 0.29 0.49 -0.35 -0.55 8.50 8.39 1a31A1 CYS 733 HA -0.06 -0.04 0.41 -0.75 4.58 4.13 1a31A1 CYS 733 HB2 0.05 0.17 0.09 -0.04 2.97 3.24 1a31A1 CYS 733 HB3 -0.01 0.03 -0.10 -0.04 2.97 2.85 1a31A1 LYS 734 H -0.05 0.47 -0.24 -0.55 8.42 8.04 1a31A1 LYS 734 HA -0.07 0.06 0.63 -0.75 4.32 4.19 1a31A1 LYS 734 HB2 -0.08 0.16 0.19 -0.04 1.87 2.09 1a31A1 LYS 734 HB3 -0.09 -0.11 -0.02 -0.04 1.79 1.53 1a31A1 LYS 734 HG2 -0.05 -0.06 0.04 -0.04 1.46 1.36 1a31A1 LYS 734 HG3 -0.04 0.09 0.03 -0.04 1.46 1.50 1a31A1 LYS 734 HD2 -0.04 0.03 0.01 -0.04 1.69 1.65 1a31A1 LYS 734 HD3 -0.05 -0.17 0.08 -0.04 1.68 1.50 1a31A1 LYS 734 HE2 -0.04 0.07 0.09 -0.04 2.99 3.07 1a31A1 LYS 734 HE3 -0.03 -0.10 0.05 -0.04 2.99 2.86 1a31A1 LYS 735 H -0.27 0.59 0.13 -0.55 8.42 8.32 1a31A1 LYS 735 HA -0.35 -0.03 0.48 -0.75 4.32 3.66 1a31A1 TRP 736 H -0.33 0.40 -0.43 -0.55 7.97 7.07 1a31A1 TRP 736 HA -0.22 0.20 0.80 -0.75 4.62 4.64 1a31A1 TRP 736 HB2 -0.84 0.08 0.04 -0.04 3.23 2.48 1a31A1 TRP 736 HB3 -0.50 -0.09 0.08 -0.04 3.23 2.69 1a31A1 TRP 736 HD1 -2.47 -0.03 -0.06 -0.04 7.22 4.63 1a31A1 TRP 736 HE1 0.02 0.04 -0.06 -0.04 10.20 10.16 1a31A1 TRP 736 HE3 -0.16 0.09 -0.02 -0.04 7.59 7.46 1a31A1 TRP 736 HZ2 0.01 0.03 -0.04 -0.04 7.44 7.40 1a31A1 TRP 736 HZ3 -0.06 -0.02 0.00 -0.04 7.13 7.01 1a31A1 TRP 736 HH2 -0.02 -0.04 -0.01 -0.04 7.19 7.08 1a31A1 GLY 737 H -0.07 0.44 -0.57 -0.55 8.43 7.68 1a31A1 GLY 737 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.79 1a31A1 GLY 737 HA3 -0.02 -0.05 0.35 -0.51 4.01 3.78 1a31A1 VAL 738 H -0.11 0.16 -0.42 -0.55 8.24 7.33 1a31A1 VAL 738 HA -0.06 0.06 0.69 -0.75 4.13 4.07 1a31A1 VAL 738 HB -0.14 -0.06 0.06 -0.04 2.12 1.93 1a31A1 VAL 738 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 1a31A1 VAL 738 HG23 -0.29 -0.01 -0.11 -0.04 0.95 0.50 1a31A1 PRO 739 HA -0.02 0.04 0.38 -0.51 4.44 4.32 1a31A1 PRO 739 HB2 -0.01 -0.13 -0.00 -0.04 2.28 2.09 1a31A1 PRO 739 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 1a31A1 PRO 739 HG2 -0.02 -0.07 0.07 -0.04 2.03 1.97 1a31A1 PRO 739 HG3 -0.02 0.05 0.07 -0.04 2.03 2.10 1a31A1 PRO 739 HD2 -0.03 0.05 0.25 -0.04 3.68 3.91 1a31A1 PRO 739 HD3 -0.03 0.24 0.26 -0.04 3.65 4.08 1a31A1 ILE 740 H -0.02 0.19 0.17 -0.55 8.25 8.04 1a31A1 ILE 740 HA -0.08 0.14 0.39 -0.75 4.18 3.87 1a31A1 ILE 740 HB 0.02 -0.04 0.09 -0.04 1.89 1.91 1a31A1 ILE 740 HG12 -0.03 0.09 0.05 -0.04 1.49 1.56 1a31A1 ILE 740 HG13 -0.02 -0.01 0.09 -0.04 1.21 1.23 1a31A1 ILE 740 HG23 0.08 0.01 -0.07 -0.04 0.93 0.91 1a31A1 ILE 740 HD13 -0.00 0.02 0.02 -0.04 0.88 0.88 1a31A1 GLU 741 H -0.00 0.04 -0.29 -0.55 8.60 7.80 1a31A1 GLU 741 HA 0.03 0.22 0.29 -0.75 4.29 4.08 1a31A1 LYS 742 H -0.03 0.53 -0.66 -0.55 8.42 7.72 1a31A1 LYS 742 HA -0.01 0.02 0.45 -0.75 4.32 4.02 1a31A1 ILE 743 H -0.11 0.43 -0.17 -0.55 8.25 7.85 1a31A1 ILE 743 HA -0.16 0.17 0.90 -0.75 4.18 4.33 1a31A1 ILE 743 HB -0.56 0.00 0.05 -0.04 1.89 1.34 1a31A1 ILE 743 HG12 -0.42 0.03 -0.13 -0.04 1.49 0.93 1a31A1 ILE 743 HG13 -0.17 -0.03 -0.25 -0.04 1.21 0.72 1a31A1 ILE 743 HG23 -0.73 -0.02 -0.14 -0.04 0.93 0.00 1a31A1 ILE 743 HD13 -0.43 0.00 -0.09 -0.04 0.88 0.32 1a31A1 TYR 744 H -0.04 0.59 0.15 -0.55 8.29 8.43 1a31A1 TYR 744 HA 0.01 0.11 0.87 -0.75 4.56 4.80 1a31A1 TYR 744 HB2 0.00 0.03 -0.02 -0.04 3.06 3.03 1a31A1 TYR 744 HB3 0.03 -0.10 -0.16 -0.04 2.98 2.70 1a31A1 TYR 744 HD2 0.04 0.04 -0.15 -0.04 7.15 7.04 1a31A1 TYR 744 HE2 -0.03 0.04 -0.12 -0.04 6.85 6.69 1a31A1 ASN 745 H 0.10 0.08 0.09 -0.55 8.53 8.26 1a31A1 ASN 745 HA 0.04 0.31 0.55 -0.75 4.76 4.91 1a31A1 ASN 745 HB2 0.02 -0.07 0.18 -0.04 2.88 2.97 1a31A1 ASN 745 HB3 0.03 0.17 0.07 -0.04 2.79 3.02 1a31A1 ASN 745 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 1a31A1 ASN 745 HD22 0.01 0.11 0.03 -0.04 7.74 7.86 1a31A1 LYS 746 H 0.01 0.21 0.14 -0.55 8.42 8.23 1a31A1 LYS 746 HA 0.00 0.13 0.36 -0.75 4.32 4.06 1a31A1 THR 747 H -0.02 0.12 -0.12 -0.55 8.28 7.71 1a31A1 THR 747 HA -0.05 0.12 0.44 -0.75 4.39 4.15 1a31A1 THR 747 HB -0.06 0.01 0.04 -0.04 4.32 4.27 1a31A1 THR 747 HG23 -0.07 0.02 -0.04 -0.04 1.22 1.09 1a31A1 GLN 748 H -0.09 0.11 -0.30 -0.55 8.47 7.65 1a31A1 GLN 748 HA -0.48 0.08 0.47 -0.75 4.36 3.67 1a31A1 GLN 748 HB2 -0.05 0.03 0.06 -0.04 2.15 2.15 1a31A1 GLN 748 HB3 -0.41 0.08 -0.00 -0.04 2.02 1.64 1a31A1 GLN 748 HG2 -0.21 0.08 0.04 -0.04 2.40 2.27 1a31A1 GLN 748 HG3 -0.11 -0.10 0.03 -0.04 2.39 2.17 1a31A1 GLN 748 HE21 0.09 0.18 0.08 -0.04 6.97 7.28 1a31A1 GLN 748 HE22 0.02 -0.04 0.05 -0.04 7.69 7.67 1a31A1 ARG 749 H -0.05 0.63 -0.31 -0.55 8.46 8.17 1a31A1 ARG 749 HA -0.03 0.02 0.25 -0.75 4.34 3.83 1a31A1 ARG 749 HB2 -0.01 0.15 0.01 -0.04 1.90 2.01 1a31A1 ARG 749 HB3 0.01 -0.04 -0.07 -0.04 1.80 1.65 1a31A1 ARG 749 HG2 0.12 -0.08 -0.20 -0.04 1.67 1.46 1a31A1 ARG 749 HG3 0.05 0.38 -0.34 -0.04 1.67 1.72 1a31A1 ARG 749 HD2 0.04 -0.04 -0.11 -0.04 3.22 3.07 1a31A1 ARG 749 HD3 0.06 -0.00 -0.22 -0.04 3.22 3.02 1a31A1 GLU 750 H -0.08 0.26 -0.36 -0.55 8.60 7.87 1a31A1 GLU 750 HA -0.02 0.03 0.43 -0.75 4.29 3.97 1a31A1 GLU 750 HB2 -0.08 0.24 0.31 -0.04 2.09 2.52 1a31A1 GLU 750 HB3 -0.02 -0.07 0.04 -0.04 1.99 1.89 1a31A1 GLU 750 HG2 -0.03 0.45 0.01 -0.04 2.34 2.72 1a31A1 GLU 750 HG3 -0.02 -0.10 -0.02 -0.04 2.34 2.15 1a31A1 LYS 751 H -0.20 0.82 0.05 -0.55 8.42 8.54 1a31A1 LYS 751 HA -0.05 -0.03 0.28 -0.75 4.32 3.76 1a31A1 LYS 751 HB2 -0.24 -0.09 0.07 -0.04 1.87 1.56 1a31A1 LYS 751 HB3 -0.67 0.03 0.18 -0.04 1.79 1.30 1a31A1 LYS 751 HG2 -0.61 0.04 -0.29 -0.04 1.46 0.56 1a31A1 LYS 751 HG3 -0.06 -0.01 -0.08 -0.04 1.46 1.27 1a31A1 LYS 751 HD2 -0.18 -0.08 -0.01 -0.04 1.69 1.38 1a31A1 LYS 751 HD3 -0.61 0.00 -0.01 -0.04 1.68 1.02 1a31A1 LYS 751 HE2 0.14 0.10 -0.01 -0.04 2.99 3.19 1a31A1 LYS 751 HE3 0.15 -0.02 -0.02 -0.04 2.99 3.05 1a31A1 PHE 752 H -0.33 0.98 -0.12 -0.55 8.34 8.31 1a31A1 PHE 752 HA -0.60 0.12 0.74 -0.75 4.62 4.13 1a31A1 PHE 752 HB2 -0.48 0.11 0.02 -0.04 3.15 2.76 1a31A1 PHE 752 HB3 -0.60 -0.17 0.14 -0.04 3.06 2.39 1a31A1 PHE 752 HD2 -0.83 -0.01 -0.10 -0.04 7.28 6.29 1a31A1 PHE 752 HE2 -0.18 0.02 -0.02 -0.04 7.38 7.16 1a31A1 PHE 752 HZ -0.06 0.20 0.06 -0.04 7.32 7.48 1a31A1 ALA 753 H -0.03 0.48 -0.58 -0.55 8.40 7.72 1a31A1 ALA 753 HA -0.04 0.03 0.35 -0.75 4.34 3.92 1a31A1 ALA 753 HB3 0.04 0.04 0.12 -0.04 1.41 1.57 1a31A1 TRP 754 H 0.06 0.20 -0.35 -0.55 7.97 7.33 1a31A1 TRP 754 HA -0.11 0.09 0.39 -0.75 4.62 4.24 1a31A1 TRP 754 HB2 -0.26 0.01 -0.02 -0.04 3.23 2.92 1a31A1 TRP 754 HB3 -0.03 0.03 0.03 -0.04 3.23 3.21 1a31A1 TRP 754 HD1 0.08 0.11 0.07 -0.04 7.22 7.45 1a31A1 TRP 754 HE1 0.23 0.06 0.05 -0.04 10.20 10.50 1a31A1 TRP 754 HE3 -0.59 0.00 -0.45 -0.04 7.59 6.52 1a31A1 TRP 754 HZ2 0.24 0.06 -0.14 -0.04 7.44 7.56 1a31A1 TRP 754 HZ3 -0.38 0.01 -0.05 -0.04 7.13 6.66 1a31A1 TRP 754 HH2 0.05 0.01 -0.02 -0.04 7.19 7.19 1a31A1 ALA 755 H -1.14 0.26 -0.16 -0.55 8.40 6.81 1a31A1 ALA 755 HA -0.48 0.08 0.52 -0.75 4.34 3.71 1a31A1 ALA 755 HB3 -1.26 0.02 -0.04 -0.04 1.41 0.09 1a31A1 ILE 756 H -0.29 0.56 -0.14 -0.55 8.25 7.83 1a31A1 ILE 756 HA -0.11 0.03 0.34 -0.75 4.18 3.68 1a31A1 ILE 756 HB -0.08 0.10 0.09 -0.04 1.89 1.96 1a31A1 ILE 756 HG12 0.03 -0.04 -0.04 -0.04 1.49 1.40 1a31A1 ILE 756 HG13 -0.07 0.08 -0.08 -0.04 1.21 1.10 1a31A1 ILE 756 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 1a31A1 ILE 756 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.76 1a31A1 ASP 757 H -0.08 0.26 -0.33 -0.55 8.40 7.70 1a31A1 ASP 757 HA -0.04 0.21 0.95 -0.75 4.63 5.00 1a31A1 ASP 757 HB2 -0.01 -0.00 0.03 -0.04 2.71 2.69 1a31A1 ASP 757 HB3 -0.01 0.02 0.05 -0.04 2.70 2.72 1a31A1 MET 758 H -0.09 0.31 -0.19 -0.55 8.47 7.95 1a31A1 MET 758 HA -0.04 0.21 0.97 -0.75 4.52 4.91 1a31A1 MET 758 HB2 -0.09 -0.07 0.17 -0.04 2.15 2.13 1a31A1 MET 758 HB3 -0.11 -0.03 0.06 -0.04 2.03 1.90 1a31A1 MET 758 HG2 -0.10 0.30 0.17 -0.04 2.63 2.96 1a31A1 MET 758 HG3 -0.13 -0.07 -0.08 -0.04 2.56 2.24 1a31A1 MET 758 HE3 -0.14 -0.01 0.01 -0.04 2.10 1.92 1a31A1 ALA 759 H -0.09 0.31 -0.35 -0.55 8.40 7.72 1a31A1 ALA 759 HA -0.00 0.10 0.92 -0.75 4.34 4.60 1a31A1 ALA 759 HB3 -0.23 0.03 -0.03 -0.04 1.41 1.14 1a31A1 ASP 760 H 0.06 0.11 0.13 -0.55 8.40 8.15 1a31A1 ASP 760 HA -0.02 0.34 0.94 -0.75 4.63 5.13 1a31A1 GLU 761 H -0.05 0.22 0.14 -0.55 8.60 8.36 1a31A1 GLU 761 HA -0.10 0.19 0.41 -0.75 4.29 4.04 1a31A1 ASP 762 H -0.01 -0.15 -1.20 -0.55 8.40 6.49 1a31A1 ASP 762 HA -0.04 0.18 0.67 -0.75 4.63 4.69 1a31A1 ASP 762 HB2 -0.01 0.02 0.04 -0.04 2.71 2.72 1a31A1 ASP 762 HB3 -0.02 -0.02 -0.04 -0.04 2.70 2.58 1a31A1 TYR 763 H 0.12 0.97 0.11 -0.55 8.29 8.94 1a31A1 TYR 763 HA 0.01 -0.02 0.43 -0.75 4.56 4.23 1a31A1 TYR 763 HB2 -0.01 -0.08 0.10 -0.04 3.06 3.04 1a31A1 TYR 763 HB3 -0.00 0.01 -0.02 -0.04 2.98 2.94 1a31A1 TYR 763 HD2 0.03 0.01 -0.25 -0.04 7.15 6.91 1a31A1 TYR 763 HE2 0.13 -0.01 -0.13 -0.04 6.85 6.79 1a31A1 GLU 764 H -0.86 0.23 0.08 -0.55 8.60 7.50 1a31A1 GLU 764 HA -0.16 0.10 0.74 -0.75 4.29 4.21 1a31A1 PHE 765 H 0.03 0.19 -0.02 -0.55 8.34 7.99 1a31A1 PHE 765 HA -0.01 0.06 0.22 -0.75 4.62 4.13 1a31A1 PHE 765 HB2 0.17 -0.01 0.03 -0.04 3.15 3.30 1a31A1 PHE 765 HB3 0.02 0.04 0.03 -0.04 3.06 3.11 1a31A1 PHE 765 HD2 0.13 -0.01 0.00 -0.04 7.28 7.35 1a31A1 PHE 765 HE2 0.18 0.05 0.03 -0.04 7.38 7.59 1a31A1 PHE 765 HZ 0.21 -0.02 -0.16 -0.04 7.32 7.31