REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1sv1_11_B DATA FIRST_RESID 201 DATA SEQUENCE AMARMSPADK RKLLDELRSI YRTIVLEYFN TDAKVNERID EFVSKAFFAD DATA SEQUENCE ISVSQVLEIH VELMDTFSKQ LKLEGRSEDI LLDYRLTLID VIAHLCEMYR DATA SEQUENCE RSIPREV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 201 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 201 A C 0.000 177.576 177.584 -0.013 0.000 1.274 201 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 201 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 202 M N -0.175 119.415 119.600 -0.016 0.000 2.154 202 M HA 0.236 4.703 4.480 -0.022 0.000 0.251 202 M C -0.434 175.861 176.300 -0.007 0.000 1.200 202 M CA -1.013 54.276 55.300 -0.019 0.000 0.967 202 M CB 0.148 32.730 32.600 -0.030 0.000 1.362 202 M HN -0.299 7.981 8.290 -0.015 0.000 0.522 203 A N 0.894 123.712 122.820 -0.003 0.000 2.350 203 A HA 0.036 4.363 4.320 0.012 0.000 0.293 203 A C -0.246 177.351 177.584 0.021 0.000 1.231 203 A CA -0.069 51.976 52.037 0.013 0.000 0.883 203 A CB -0.225 18.790 19.000 0.025 0.000 1.133 203 A HN 0.004 8.146 8.150 -0.013 0.000 0.533 204 R N 1.491 122.003 120.500 0.018 0.000 2.885 204 R HA -0.482 3.867 4.340 0.015 0.000 0.215 204 R C -1.304 175.011 176.300 0.026 0.000 0.807 204 R CA 1.193 57.306 56.100 0.021 0.000 0.551 204 R CB -1.447 28.868 30.300 0.025 0.000 1.175 204 R HN 0.518 8.796 8.270 0.014 0.000 0.511 205 M N 0.197 119.808 119.600 0.018 0.000 2.389 205 M HA 0.155 4.838 4.480 0.029 -0.185 0.206 205 M C -1.153 175.149 176.300 0.004 0.000 0.976 205 M CA -1.091 54.220 55.300 0.018 0.000 0.648 205 M CB 1.193 33.803 32.600 0.016 0.000 1.474 205 M HN -0.404 7.870 8.290 0.010 0.022 0.398 206 S N 3.751 119.455 115.700 0.006 0.000 2.596 206 S HA 0.248 4.715 4.470 -0.005 0.000 0.260 206 S C -0.816 173.783 174.600 -0.002 0.000 1.336 206 S CA -1.187 57.013 58.200 -0.000 0.000 0.993 206 S CB -0.997 62.204 63.200 0.002 0.000 0.923 206 S HN -0.236 8.081 8.310 0.011 0.000 0.567 207 P HA -0.191 4.222 4.420 -0.012 0.000 0.218 207 P C 0.801 178.100 177.300 -0.001 0.000 1.146 207 P CA 2.593 65.688 63.100 -0.007 0.000 0.813 207 P CB -0.298 31.397 31.700 -0.009 0.000 0.778 208 A N -2.648 120.173 122.820 0.002 0.000 1.877 208 A HA -0.231 4.092 4.320 0.004 0.000 0.216 208 A C 2.305 179.896 177.584 0.010 0.000 1.186 208 A CA 3.039 55.079 52.037 0.006 0.000 0.620 208 A CB -0.875 18.129 19.000 0.006 0.000 0.822 208 A HN 0.344 8.461 8.150 0.001 0.034 0.443 209 D N -1.117 119.291 120.400 0.014 0.000 2.149 209 D HA -0.291 4.363 4.640 0.024 0.000 0.198 209 D C 2.393 178.707 176.300 0.023 0.000 0.990 209 D CA 3.126 57.140 54.000 0.023 0.000 0.839 209 D CB -0.586 40.233 40.800 0.031 0.000 0.948 209 D HN -0.448 7.929 8.370 0.012 0.000 0.460 210 K N 0.256 120.663 120.400 0.013 0.000 2.063 210 K HA -0.332 3.994 4.320 0.010 0.000 0.208 210 K C 1.898 178.503 176.600 0.008 0.000 1.048 210 K CA 2.970 59.260 56.287 0.005 0.000 0.928 210 K CB -0.204 32.290 32.500 -0.010 0.000 0.713 210 K HN -0.685 7.476 8.250 0.008 0.093 0.442 211 R N -0.871 119.634 120.500 0.008 0.000 2.081 211 R HA -0.309 4.036 4.340 0.009 0.000 0.235 211 R C 1.988 178.298 176.300 0.017 0.000 1.131 211 R CA 2.628 58.734 56.100 0.010 0.000 0.960 211 R CB -0.854 29.451 30.300 0.007 0.000 0.856 211 R HN 0.057 8.244 8.270 0.006 0.087 0.436 212 K N 0.456 120.867 120.400 0.019 0.000 2.063 212 K HA -0.285 4.187 4.320 0.023 -0.138 0.208 212 K C 2.320 178.938 176.600 0.030 0.000 1.048 212 K CA 3.264 59.565 56.287 0.024 0.000 0.928 212 K CB -0.439 32.076 32.500 0.024 0.000 0.713 212 K HN 0.116 8.177 8.250 0.017 0.199 0.442 213 L N -0.817 120.424 121.223 0.030 0.000 1.970 213 L HA -0.287 4.075 4.340 0.036 0.000 0.212 213 L C 2.477 179.365 176.870 0.030 0.000 1.071 213 L CA 3.626 58.484 54.840 0.031 0.000 0.751 213 L CB -0.569 41.507 42.059 0.029 0.000 0.889 213 L HN 0.161 8.325 8.230 0.028 0.083 0.432 214 L N -0.670 120.567 121.223 0.024 0.000 2.043 214 L HA -0.539 3.823 4.340 0.038 0.000 0.212 214 L C 2.254 179.155 176.870 0.052 0.000 1.075 214 L CA 3.711 58.571 54.840 0.034 0.000 0.752 214 L CB -0.986 41.085 42.059 0.021 0.000 0.891 214 L HN 0.739 8.866 8.230 0.017 0.114 0.432 215 D N -1.078 119.346 120.400 0.041 0.000 2.133 215 D HA -0.337 4.326 4.640 0.039 0.000 0.195 215 D C 2.955 179.292 176.300 0.061 0.000 0.997 215 D CA 3.696 57.722 54.000 0.043 0.000 0.840 215 D CB -0.754 40.064 40.800 0.031 0.000 0.947 215 D HN 0.749 8.929 8.370 0.032 0.209 0.452 216 E N -0.530 119.710 120.200 0.065 0.000 2.112 216 E HA -0.282 4.115 4.350 0.079 0.000 0.190 216 E C 2.342 179.026 176.600 0.141 0.000 0.979 216 E CA 2.807 59.257 56.400 0.084 0.000 0.814 216 E CB 0.156 29.896 29.700 0.066 0.000 0.762 216 E HN -0.371 7.911 8.360 0.053 0.111 0.460 217 L N -0.511 120.800 121.223 0.147 0.000 2.042 217 L HA -0.475 4.086 4.340 0.367 0.000 0.210 217 L C 2.197 179.288 176.870 0.369 0.000 1.076 217 L CA 3.944 58.953 54.840 0.282 0.000 0.749 217 L CB -0.641 41.517 42.059 0.164 0.000 0.893 217 L HN 0.809 8.888 8.230 0.095 0.207 0.432 218 R N -1.518 119.109 120.500 0.212 0.000 2.073 218 R HA -0.375 4.071 4.340 0.177 0.000 0.234 218 R C 2.732 179.135 176.300 0.173 0.000 1.134 218 R CA 3.845 60.046 56.100 0.168 0.000 0.952 218 R CB -0.391 29.959 30.300 0.085 0.000 0.850 218 R HN 0.671 8.921 8.270 0.151 0.111 0.433 219 S N -0.422 115.359 115.700 0.135 0.000 2.355 219 S HA -0.176 4.346 4.470 0.087 0.000 0.222 219 S C 2.008 176.683 174.600 0.125 0.000 1.031 219 S CA 2.998 61.261 58.200 0.106 0.000 0.993 219 S CB -0.375 62.871 63.200 0.077 0.000 0.859 219 S HN -0.607 7.776 8.310 0.123 0.000 0.453 220 I N 2.249 122.922 120.570 0.171 0.000 2.179 220 I HA -0.545 3.692 4.170 0.113 0.000 0.242 220 I C 1.172 177.375 176.117 0.144 0.000 1.088 220 I CA 4.775 66.182 61.300 0.178 0.000 1.357 220 I CB -0.134 38.024 38.000 0.263 0.000 1.051 220 I HN 0.927 9.110 8.210 0.186 0.138 0.409 221 Y N -0.356 119.991 120.300 0.079 0.000 2.128 221 Y HA -0.578 3.743 4.550 -0.382 0.000 0.284 221 Y C 1.521 177.360 175.900 -0.101 0.000 1.154 221 Y CA 4.200 62.197 58.100 -0.171 0.000 1.149 221 Y CB -0.085 38.255 38.460 -0.200 0.000 0.976 221 Y HN 0.436 8.843 8.280 0.429 0.130 0.505 222 R N -1.458 119.110 120.500 0.114 0.000 2.083 222 R HA -0.507 3.874 4.340 0.067 0.000 0.237 222 R C 2.104 178.397 176.300 -0.013 0.000 1.137 222 R CA 4.283 60.419 56.100 0.060 0.000 0.951 222 R CB -0.170 30.188 30.300 0.097 0.000 0.851 222 R HN 0.023 8.252 8.270 0.220 0.173 0.434 223 T N 2.810 117.364 114.554 -0.001 0.000 2.788 223 T HA -0.381 3.983 4.350 0.022 0.000 0.268 223 T C 2.049 176.715 174.700 -0.057 0.000 1.044 223 T CA 4.959 67.057 62.100 -0.003 0.000 1.139 223 T CB -0.277 68.601 68.868 0.018 0.000 0.867 223 T HN 0.247 8.311 8.240 0.032 0.194 0.454 224 I N 1.330 121.815 120.570 -0.142 0.000 2.208 224 I HA -0.544 3.559 4.170 -0.111 0.000 0.245 224 I C 1.728 177.738 176.117 -0.179 0.000 1.097 224 I CA 4.197 65.381 61.300 -0.193 0.000 1.363 224 I CB -0.325 37.448 38.000 -0.377 0.000 1.051 224 I HN 0.132 8.161 8.210 -0.153 0.089 0.413 225 V N -0.942 118.817 119.914 -0.257 0.000 2.307 225 V HA -0.444 3.527 4.120 -0.249 0.000 0.245 225 V C 2.821 178.886 176.094 -0.047 0.000 1.045 225 V CA 3.871 66.057 62.300 -0.189 0.000 1.024 225 V CB 0.154 31.860 31.823 -0.196 0.000 0.651 225 V HN -0.653 7.246 8.190 -0.330 0.093 0.449 226 L N -1.466 119.765 121.223 0.013 0.000 2.083 226 L HA -0.348 4.066 4.340 0.124 0.000 0.209 226 L C 2.376 179.289 176.870 0.072 0.000 1.083 226 L CA 2.793 57.683 54.840 0.083 0.000 0.752 226 L CB -0.702 41.418 42.059 0.102 0.000 0.899 226 L HN -0.553 7.677 8.230 0.000 0.000 0.433 227 E N -3.041 117.174 120.200 0.025 0.000 2.481 227 E HA -0.127 4.244 4.350 0.035 0.000 0.195 227 E C 2.257 178.832 176.600 -0.041 0.000 1.047 227 E CA 0.925 57.330 56.400 0.009 0.000 0.867 227 E CB -0.458 29.237 29.700 -0.009 0.000 0.858 227 E HN -0.114 8.248 8.360 0.004 0.000 0.513 228 Y N 1.251 121.406 120.300 -0.242 0.000 2.241 228 Y HA -0.308 4.058 4.550 -0.306 0.000 0.286 228 Y C 0.467 176.092 175.900 -0.458 0.000 1.166 228 Y CA 3.390 61.234 58.100 -0.425 0.000 1.203 228 Y CB 0.129 38.185 38.460 -0.672 0.000 0.977 228 Y HN -0.525 7.559 8.280 0.008 0.201 0.529 229 F N -4.304 115.657 119.950 0.018 0.000 2.641 229 F HA 0.110 4.572 4.527 -0.108 0.000 0.302 229 F C -0.704 175.065 175.800 -0.052 0.000 1.098 229 F CA -0.526 57.450 58.000 -0.040 0.000 1.318 229 F CB -0.595 38.414 39.000 0.015 0.000 1.035 229 F HN -0.580 7.683 8.300 -0.032 0.017 0.551 230 N N 0.223 118.959 118.700 0.059 0.000 2.407 230 N HA -0.169 4.608 4.740 0.061 0.000 0.250 230 N C -0.035 175.484 175.510 0.016 0.000 1.236 230 N CA 0.878 53.948 53.050 0.034 0.000 0.879 230 N CB 0.762 39.246 38.487 -0.004 0.000 1.088 230 N HN -0.036 8.097 8.380 -0.011 0.241 0.450 231 T N -3.416 111.150 114.554 0.020 0.000 3.054 231 T HA 0.047 4.401 4.350 0.007 0.000 0.259 231 T C -0.373 174.324 174.700 -0.005 0.000 1.092 231 T CA 1.259 63.364 62.100 0.008 0.000 1.121 231 T CB 0.500 69.374 68.868 0.011 0.000 0.912 231 T HN 0.246 8.502 8.240 0.027 0.000 0.489 232 D N -1.432 118.965 120.400 -0.005 0.000 2.335 232 D HA 0.010 4.642 4.640 -0.013 0.000 0.284 232 D C -1.100 175.193 176.300 -0.013 0.000 1.096 232 D CA -0.392 53.603 54.000 -0.009 0.000 0.844 232 D CB 0.678 41.476 40.800 -0.003 0.000 1.454 232 D HN -0.379 7.960 8.370 0.000 0.032 0.526 233 A N 0.364 123.177 122.820 -0.012 0.000 2.520 233 A HA -0.100 4.214 4.320 -0.009 0.000 0.245 233 A C 0.316 177.884 177.584 -0.028 0.000 1.072 233 A CA 0.544 52.572 52.037 -0.014 0.000 0.761 233 A CB 0.460 19.455 19.000 -0.008 0.000 1.004 233 A HN -0.505 7.642 8.150 -0.006 0.000 0.499 234 K N 4.731 125.118 120.400 -0.023 0.000 2.187 234 K HA -0.015 4.284 4.320 -0.036 0.000 0.242 234 K C -0.033 176.549 176.600 -0.030 0.000 1.179 234 K CA -0.404 55.867 56.287 -0.027 0.000 1.097 234 K CB -1.486 31.005 32.500 -0.016 0.000 1.634 234 K HN 0.253 8.494 8.250 -0.015 0.000 0.335 235 V N 2.952 122.837 119.914 -0.048 0.000 2.527 235 V HA -0.609 3.488 4.120 -0.039 0.000 0.255 235 V C 1.332 177.404 176.094 -0.037 0.000 1.081 235 V CA 4.146 66.417 62.300 -0.048 0.000 1.092 235 V CB -0.359 31.420 31.823 -0.073 0.000 0.673 235 V HN -0.345 7.904 8.190 -0.063 -0.096 0.470 236 N N -1.148 117.536 118.700 -0.026 0.000 2.137 236 N HA -0.500 4.238 4.740 -0.004 0.000 0.190 236 N C 1.759 177.257 175.510 -0.019 0.000 1.017 236 N CA 3.561 56.606 53.050 -0.008 0.000 0.859 236 N CB -0.267 38.229 38.487 0.014 0.000 1.002 236 N HN 0.202 8.516 8.380 -0.031 0.048 0.428 237 E N -0.785 119.407 120.200 -0.014 0.000 2.110 237 E HA -0.326 4.020 4.350 -0.007 0.000 0.193 237 E C 2.292 178.889 176.600 -0.005 0.000 0.988 237 E CA 3.283 59.678 56.400 -0.008 0.000 0.804 237 E CB -0.225 29.472 29.700 -0.005 0.000 0.745 237 E HN 0.597 8.826 8.360 -0.014 0.123 0.458 238 R N -1.114 119.380 120.500 -0.010 0.000 2.066 238 R HA -0.211 4.144 4.340 0.026 0.000 0.232 238 R C 2.661 178.967 176.300 0.010 0.000 1.131 238 R CA 2.397 58.499 56.100 0.002 0.000 0.955 238 R CB -0.648 29.638 30.300 -0.023 0.000 0.851 238 R HN -0.728 7.418 8.270 -0.018 0.113 0.432 239 I N 0.498 121.038 120.570 -0.051 0.000 2.252 239 I HA -0.484 3.653 4.170 -0.055 0.000 0.245 239 I C 1.813 177.843 176.117 -0.146 0.000 1.102 239 I CA 4.411 65.641 61.300 -0.117 0.000 1.385 239 I CB -0.488 37.381 38.000 -0.219 0.000 1.064 239 I HN 0.664 8.725 8.210 -0.058 0.115 0.414 240 D N 0.326 120.651 120.400 -0.124 0.000 2.144 240 D HA -0.313 4.250 4.640 -0.128 0.000 0.199 240 D C 2.260 178.551 176.300 -0.013 0.000 0.984 240 D CA 3.503 57.457 54.000 -0.078 0.000 0.834 240 D CB -0.343 40.443 40.800 -0.024 0.000 0.955 240 D HN 0.560 8.744 8.370 -0.089 0.133 0.465 241 E N 0.275 120.489 120.200 0.023 0.000 2.047 241 E HA -0.263 4.099 4.350 0.019 0.000 0.191 241 E C 2.033 178.684 176.600 0.084 0.000 0.987 241 E CA 2.814 59.242 56.400 0.047 0.000 0.799 241 E CB -0.238 29.498 29.700 0.061 0.000 0.752 241 E HN -0.124 8.047 8.360 0.017 0.200 0.449 242 F N 0.369 120.316 119.950 -0.006 0.000 2.134 242 F HA -0.307 4.261 4.527 0.069 0.000 0.299 242 F C 1.856 177.681 175.800 0.041 0.000 1.097 242 F CA 3.718 61.742 58.000 0.039 0.000 1.264 242 F CB 0.324 39.358 39.000 0.057 0.000 1.001 242 F HN -0.125 8.321 8.300 0.243 0.000 0.479 243 V N -0.320 119.693 119.914 0.164 0.000 2.295 243 V HA -0.607 3.611 4.120 0.163 0.000 0.246 243 V C 2.099 178.207 176.094 0.024 0.000 1.049 243 V CA 4.865 67.212 62.300 0.079 0.000 1.024 243 V CB -0.450 31.356 31.823 -0.029 0.000 0.648 243 V HN 0.891 9.047 8.190 0.157 0.128 0.447 244 S N 0.361 116.067 115.700 0.010 0.000 2.345 244 S HA -0.333 4.146 4.470 0.016 0.000 0.220 244 S C 1.968 176.629 174.600 0.102 0.000 1.031 244 S CA 4.067 62.285 58.200 0.030 0.000 0.996 244 S CB -0.578 62.619 63.200 -0.006 0.000 0.882 244 S HN 0.182 8.381 8.310 0.005 0.114 0.445 245 K N 1.452 121.869 120.400 0.028 0.000 2.057 245 K HA -0.279 4.131 4.320 0.151 0.000 0.207 245 K C 2.244 178.849 176.600 0.009 0.000 1.049 245 K CA 3.243 59.557 56.287 0.045 0.000 0.931 245 K CB -0.096 32.387 32.500 -0.029 0.000 0.714 245 K HN -0.094 8.150 8.250 -0.010 0.000 0.440 246 A N -0.044 122.676 122.820 -0.167 0.000 1.940 246 A HA -0.329 3.855 4.320 -0.226 0.000 0.219 246 A C 0.984 178.598 177.584 0.050 0.000 1.176 246 A CA 3.268 55.195 52.037 -0.185 0.000 0.631 246 A CB -0.626 18.163 19.000 -0.352 0.000 0.814 246 A HN 0.418 8.306 8.150 -0.258 0.108 0.446 247 F N 0.728 120.656 119.950 -0.036 0.000 2.060 247 F HA -0.248 4.336 4.527 0.095 0.000 0.295 247 F C 2.316 178.172 175.800 0.094 0.000 1.120 247 F CA 3.152 61.151 58.000 -0.002 0.000 1.205 247 F CB 0.478 39.385 39.000 -0.155 0.000 0.986 247 F HN -0.557 7.847 8.300 0.188 0.009 0.470 248 F N 1.567 121.663 119.950 0.243 0.000 2.126 248 F HA -0.403 4.223 4.527 0.164 0.000 0.299 248 F C 0.999 176.792 175.800 -0.012 0.000 1.096 248 F CA 2.642 60.720 58.000 0.130 0.000 1.255 248 F CB 0.266 39.346 39.000 0.133 0.000 0.997 248 F HN 0.119 8.772 8.300 0.589 0.000 0.479 249 A N -3.801 119.024 122.820 0.008 0.000 2.235 249 A HA -0.213 3.995 4.320 -0.187 0.000 0.208 249 A C -1.505 175.979 177.584 -0.168 0.000 1.172 249 A CA -0.566 51.409 52.037 -0.103 0.000 0.786 249 A CB 0.205 19.201 19.000 -0.006 0.000 0.804 249 A HN 0.619 8.745 8.150 0.165 0.123 0.479 250 D N -3.913 116.363 120.400 -0.207 0.000 2.751 250 D HA -0.431 4.135 4.640 -0.224 -0.060 0.233 250 D C -0.994 175.239 176.300 -0.112 0.000 1.149 250 D CA 1.186 55.068 54.000 -0.197 0.000 0.682 250 D CB -1.465 39.197 40.800 -0.229 0.000 1.068 250 D HN -0.385 7.618 8.370 -0.225 0.232 0.429 251 I N -1.582 118.952 120.570 -0.059 0.000 2.529 251 I HA -0.085 4.054 4.170 -0.051 0.000 0.284 251 I C -0.203 175.911 176.117 -0.004 0.000 1.082 251 I CA 0.067 61.344 61.300 -0.038 0.000 1.406 251 I CB 0.181 38.145 38.000 -0.059 0.000 1.405 251 I HN 0.169 8.240 8.210 -0.047 0.111 0.548 252 S N 4.681 120.370 115.700 -0.018 0.000 2.632 252 S HA 0.127 4.570 4.470 -0.044 0.000 0.271 252 S C 1.428 176.046 174.600 0.031 0.000 1.260 252 S CA -0.851 57.337 58.200 -0.019 0.000 1.010 252 S CB 1.888 65.064 63.200 -0.041 0.000 0.965 252 S HN -0.008 8.286 8.310 -0.026 0.000 0.534 253 V N 3.299 123.235 119.914 0.036 0.000 2.490 253 V HA -0.375 3.822 4.120 0.128 0.000 0.250 253 V C 1.483 177.601 176.094 0.039 0.000 1.061 253 V CA 2.957 65.299 62.300 0.070 0.000 1.064 253 V CB -0.638 31.219 31.823 0.058 0.000 0.670 253 V HN 0.574 8.765 8.190 0.002 0.000 0.461 254 S N 0.422 116.129 115.700 0.012 0.000 2.380 254 S HA -0.425 4.044 4.470 -0.002 0.000 0.229 254 S C 2.267 176.870 174.600 0.004 0.000 1.050 254 S CA 3.819 62.020 58.200 0.001 0.000 1.100 254 S CB -1.412 61.783 63.200 -0.008 0.000 0.984 254 S HN 0.342 8.632 8.310 0.001 0.021 0.434 255 Q N 2.496 122.302 119.800 0.010 0.000 2.096 255 Q HA -0.289 4.049 4.340 -0.003 0.000 0.204 255 Q C 2.754 178.753 176.000 -0.001 0.000 0.982 255 Q CA 2.916 58.724 55.803 0.008 0.000 0.850 255 Q CB -0.271 28.479 28.738 0.019 0.000 0.901 255 Q HN -0.409 7.868 8.270 0.011 0.000 0.422 256 V N 0.525 120.462 119.914 0.039 0.000 2.332 256 V HA -0.509 3.568 4.120 -0.072 0.000 0.248 256 V C 2.269 178.316 176.094 -0.079 0.000 1.055 256 V CA 3.866 66.167 62.300 0.001 0.000 1.038 256 V CB -0.354 31.559 31.823 0.150 0.000 0.651 256 V HN -0.756 7.390 8.190 0.068 0.085 0.450 257 L N -1.196 120.012 121.223 -0.024 0.000 2.023 257 L HA -0.406 3.892 4.340 -0.070 0.000 0.205 257 L C 2.274 179.149 176.870 0.007 0.000 1.073 257 L CA 3.526 58.347 54.840 -0.030 0.000 0.745 257 L CB -0.589 41.457 42.059 -0.022 0.000 0.900 257 L HN 0.491 8.498 8.230 0.001 0.224 0.435 258 E N -0.896 119.304 120.200 -0.000 0.000 2.046 258 E HA -0.304 4.061 4.350 0.025 0.000 0.190 258 E C 2.734 179.331 176.600 -0.006 0.000 0.982 258 E CA 3.048 59.452 56.400 0.008 0.000 0.800 258 E CB 0.098 29.797 29.700 -0.002 0.000 0.756 258 E HN 0.625 8.846 8.360 -0.007 0.135 0.449 259 I N -1.317 119.224 120.570 -0.048 0.000 2.264 259 I HA -0.544 3.589 4.170 -0.063 0.000 0.248 259 I C 1.522 177.556 176.117 -0.138 0.000 1.111 259 I CA 3.894 65.135 61.300 -0.097 0.000 1.382 259 I CB -0.393 37.523 38.000 -0.140 0.000 1.060 259 I HN 0.807 8.847 8.210 -0.047 0.142 0.418 260 H N 0.596 119.508 119.070 -0.264 0.000 2.293 260 H HA -0.347 4.060 4.556 -0.248 0.000 0.300 260 H C 1.657 176.951 175.328 -0.057 0.000 1.082 260 H CA 3.790 59.718 56.048 -0.201 0.000 1.308 260 H CB 0.065 29.735 29.762 -0.153 0.000 1.375 260 H HN -0.706 7.520 8.280 -0.069 0.013 0.495 261 V N -0.875 119.148 119.914 0.181 0.000 2.332 261 V HA -0.513 3.739 4.120 0.220 0.000 0.248 261 V C 2.480 178.568 176.094 -0.011 0.000 1.055 261 V CA 3.972 66.354 62.300 0.136 0.000 1.038 261 V CB -0.998 30.906 31.823 0.134 0.000 0.651 261 V HN -0.493 7.839 8.190 0.235 0.000 0.450 262 E N -0.895 119.284 120.200 -0.034 0.000 2.051 262 E HA -0.304 4.028 4.350 -0.031 0.000 0.192 262 E C 2.795 179.341 176.600 -0.089 0.000 0.991 262 E CA 2.759 59.129 56.400 -0.050 0.000 0.799 262 E CB -0.427 29.245 29.700 -0.046 0.000 0.748 262 E HN -0.533 7.813 8.360 -0.023 0.000 0.449 263 L N 0.761 121.905 121.223 -0.130 0.000 2.056 263 L HA -0.202 4.037 4.340 -0.167 0.000 0.207 263 L C 2.184 178.969 176.870 -0.142 0.000 1.078 263 L CA 2.773 57.520 54.840 -0.155 0.000 0.749 263 L CB 0.096 42.085 42.059 -0.116 0.000 0.901 263 L HN -0.506 7.642 8.230 -0.137 0.000 0.433 264 M N -2.327 117.145 119.600 -0.214 0.000 2.159 264 M HA -0.382 4.056 4.480 -0.070 0.000 0.263 264 M C 2.468 178.832 176.300 0.105 0.000 1.063 264 M CA 0.559 55.819 55.300 -0.067 0.000 1.110 264 M CB -2.093 30.454 32.600 -0.089 0.000 1.374 264 M HN 0.078 8.173 8.290 -0.324 0.000 0.411 265 D N -0.442 119.972 120.400 0.023 0.000 2.144 265 D HA -0.213 4.470 4.640 0.071 0.000 0.199 265 D C 2.436 178.741 176.300 0.008 0.000 0.984 265 D CA 3.256 57.276 54.000 0.034 0.000 0.834 265 D CB -0.155 40.649 40.800 0.007 0.000 0.955 265 D HN -0.188 8.074 8.370 -0.028 0.091 0.465 266 T N 2.237 116.746 114.554 -0.074 0.000 2.746 266 T HA -0.358 3.913 4.350 -0.133 0.000 0.267 266 T C 2.256 176.843 174.700 -0.188 0.000 1.039 266 T CA 4.728 66.718 62.100 -0.184 0.000 1.142 266 T CB -0.289 68.373 68.868 -0.344 0.000 0.866 266 T HN -0.563 7.502 8.240 -0.090 0.121 0.444 267 F N 1.497 121.445 119.950 -0.004 0.000 2.113 267 F HA -0.358 4.210 4.527 0.068 0.000 0.297 267 F C 1.875 177.732 175.800 0.095 0.000 1.103 267 F CA 4.206 62.255 58.000 0.082 0.000 1.248 267 F CB -0.622 38.514 39.000 0.227 0.000 0.999 267 F HN -0.411 7.822 8.300 0.031 0.086 0.475 268 S N 0.017 115.892 115.700 0.291 0.000 2.383 268 S HA -0.503 4.080 4.470 0.187 0.000 0.229 268 S C 1.635 176.300 174.600 0.109 0.000 1.030 268 S CA 4.056 62.364 58.200 0.181 0.000 1.002 268 S CB -0.571 62.717 63.200 0.147 0.000 0.829 268 S HN 0.449 8.947 8.310 0.314 0.000 0.467 269 K N 1.480 121.924 120.400 0.073 0.000 2.026 269 K HA -0.383 3.958 4.320 0.034 0.000 0.208 269 K C 2.165 178.785 176.600 0.033 0.000 1.048 269 K CA 3.073 59.380 56.287 0.033 0.000 0.929 269 K CB -0.175 32.325 32.500 -0.001 0.000 0.713 269 K HN 0.013 8.191 8.250 0.071 0.115 0.439 270 Q N -0.658 119.164 119.800 0.037 0.000 2.124 270 Q HA -0.314 4.036 4.340 0.018 0.000 0.202 270 Q C 2.599 178.639 176.000 0.068 0.000 0.977 270 Q CA 3.063 58.890 55.803 0.040 0.000 0.850 270 Q CB -0.021 28.740 28.738 0.039 0.000 0.901 270 Q HN -0.507 7.705 8.270 0.033 0.078 0.429 271 L N -0.662 120.621 121.223 0.100 0.000 2.042 271 L HA -0.284 4.107 4.340 0.085 0.000 0.210 271 L C 2.437 179.341 176.870 0.056 0.000 1.076 271 L CA 3.197 58.089 54.840 0.087 0.000 0.749 271 L CB -1.209 40.910 42.059 0.100 0.000 0.893 271 L HN 0.452 8.682 8.230 0.129 0.076 0.432 272 K N -2.587 117.843 120.400 0.050 0.000 2.057 272 K HA -0.355 3.985 4.320 0.033 0.000 0.207 272 K C 2.033 178.650 176.600 0.027 0.000 1.049 272 K CA 2.981 59.289 56.287 0.035 0.000 0.931 272 K CB -0.044 32.475 32.500 0.031 0.000 0.714 272 K HN -0.676 7.522 8.250 0.058 0.088 0.440 273 L N -2.611 118.628 121.223 0.026 0.000 2.044 273 L HA -0.226 4.124 4.340 0.016 0.000 0.205 273 L C 2.265 179.148 176.870 0.022 0.000 1.075 273 L CA 2.104 56.956 54.840 0.019 0.000 0.747 273 L CB 0.121 42.189 42.059 0.014 0.000 0.903 273 L HN -0.621 7.548 8.230 0.030 0.079 0.435 274 E N -2.957 117.261 120.200 0.030 0.000 2.152 274 E HA -0.178 4.187 4.350 0.024 0.000 0.192 274 E C 0.889 177.506 176.600 0.028 0.000 0.983 274 E CA 1.010 57.429 56.400 0.030 0.000 0.818 274 E CB 0.704 30.430 29.700 0.043 0.000 0.758 274 E HN 0.627 8.877 8.360 0.036 0.131 0.467 275 G N -0.358 108.460 108.800 0.030 0.000 2.291 275 G HA2 -0.425 3.585 3.960 0.025 0.000 0.271 275 G HA3 -0.425 3.547 3.960 0.019 0.000 0.271 275 G C -1.113 173.801 174.900 0.024 0.000 1.099 275 G CA 0.200 45.315 45.100 0.024 0.000 0.919 275 G HN 0.340 8.504 8.290 0.035 0.147 0.496 276 R N -0.985 119.534 120.500 0.032 0.000 2.732 276 R HA 0.206 4.556 4.340 0.017 0.000 0.278 276 R C -0.627 175.687 176.300 0.022 0.000 0.976 276 R CA -1.869 54.247 56.100 0.027 0.000 0.963 276 R CB 1.991 32.314 30.300 0.038 0.000 1.150 276 R HN -0.593 7.702 8.270 0.042 0.000 0.478 277 S N 0.140 115.844 115.700 0.006 0.000 2.596 277 S HA -0.088 4.382 4.470 0.001 0.000 0.298 277 S C 1.461 176.060 174.600 -0.001 0.000 1.255 277 S CA 0.095 58.292 58.200 -0.003 0.000 1.083 277 S CB 0.689 63.876 63.200 -0.021 0.000 0.837 277 S HN 0.216 8.527 8.310 0.001 0.000 0.499 278 E N 6.295 126.499 120.200 0.006 0.000 2.511 278 E HA -0.142 4.225 4.350 0.028 0.000 0.196 278 E C 0.939 177.522 176.600 -0.029 0.000 1.066 278 E CA 0.506 56.912 56.400 0.010 0.000 0.871 278 E CB -0.403 29.314 29.700 0.030 0.000 0.863 278 E HN 0.633 8.997 8.360 0.007 0.000 0.520 279 D N 1.854 122.229 120.400 -0.041 0.000 2.149 279 D HA -0.268 4.343 4.640 -0.048 0.000 0.198 279 D C 1.704 177.941 176.300 -0.105 0.000 0.990 279 D CA 2.921 56.885 54.000 -0.060 0.000 0.839 279 D CB -0.488 40.278 40.800 -0.056 0.000 0.948 279 D HN -0.506 7.750 8.370 -0.031 0.096 0.460 280 I N -0.031 120.463 120.570 -0.126 0.000 2.530 280 I HA -0.350 3.728 4.170 -0.154 0.000 0.257 280 I C 1.046 176.914 176.117 -0.414 0.000 1.179 280 I CA 2.320 63.505 61.300 -0.191 0.000 1.440 280 I CB 0.179 38.090 38.000 -0.149 0.000 1.087 280 I HN -0.854 7.283 8.210 -0.093 0.017 0.440 281 L N -1.034 119.971 121.223 -0.364 0.000 2.447 281 L HA -0.297 3.391 4.340 -1.086 0.000 0.225 281 L C 1.143 177.687 176.870 -0.543 0.000 1.148 281 L CA 2.515 57.031 54.840 -0.540 0.000 0.808 281 L CB -0.465 41.544 42.059 -0.085 0.000 0.928 281 L HN -0.194 7.754 8.230 -0.187 0.169 0.448 282 L N -2.491 118.537 121.223 -0.325 0.000 2.093 282 L HA -0.341 3.927 4.340 -0.119 0.000 0.208 282 L C 1.019 177.739 176.870 -0.251 0.000 1.085 282 L CA 3.200 57.928 54.840 -0.187 0.000 0.755 282 L CB -0.675 41.337 42.059 -0.078 0.000 0.904 282 L HN -0.094 7.793 8.230 -0.259 0.188 0.435 283 D N 0.265 120.443 120.400 -0.369 0.000 2.158 283 D HA -0.384 4.030 4.640 -0.377 0.000 0.197 283 D C 1.960 178.006 176.300 -0.424 0.000 0.995 283 D CA 3.088 56.827 54.000 -0.435 0.000 0.846 283 D CB -1.619 38.953 40.800 -0.380 0.000 0.941 283 D HN 0.107 8.138 8.370 -0.376 0.113 0.456 284 Y N -1.081 119.098 120.300 -0.201 0.000 2.224 284 Y HA -0.304 4.152 4.550 -0.158 0.000 0.289 284 Y C 2.642 178.593 175.900 0.085 0.000 1.146 284 Y CA 1.304 59.365 58.100 -0.065 0.000 1.182 284 Y CB -1.585 36.861 38.460 -0.023 0.000 0.983 284 Y HN -0.825 6.758 8.280 -1.145 0.010 0.524 285 R N -1.090 119.490 120.500 0.134 0.000 2.092 285 R HA -0.387 4.003 4.340 0.083 0.000 0.231 285 R C 2.409 178.683 176.300 -0.043 0.000 1.119 285 R CA 3.769 59.902 56.100 0.056 0.000 0.970 285 R CB -0.264 30.047 30.300 0.018 0.000 0.864 285 R HN -0.398 7.775 8.270 0.021 0.110 0.440 286 L N -1.580 119.553 121.223 -0.149 0.000 2.072 286 L HA -0.216 4.071 4.340 -0.088 0.000 0.205 286 L C 2.283 178.947 176.870 -0.344 0.000 1.079 286 L CA 3.043 57.754 54.840 -0.216 0.000 0.752 286 L CB -0.661 41.235 42.059 -0.273 0.000 0.906 286 L HN 0.396 8.422 8.230 -0.180 0.095 0.436 287 T N 0.447 114.667 114.554 -0.557 0.000 2.812 287 T HA -0.305 3.718 4.350 -0.546 0.000 0.264 287 T C 1.787 176.403 174.700 -0.139 0.000 1.042 287 T CA 4.728 66.526 62.100 -0.505 0.000 1.140 287 T CB -0.213 68.299 68.868 -0.593 0.000 0.870 287 T HN 0.836 8.541 8.240 -0.546 0.207 0.445 288 L N 2.957 124.209 121.223 0.049 0.000 2.017 288 L HA -0.129 4.436 4.340 0.376 0.000 0.208 288 L C 1.739 178.641 176.870 0.054 0.000 1.073 288 L CA 3.384 58.332 54.840 0.180 0.000 0.745 288 L CB -0.658 41.460 42.059 0.098 0.000 0.894 288 L HN 0.707 8.825 8.230 0.058 0.148 0.432 289 I N -1.430 119.141 120.570 0.002 0.000 2.252 289 I HA -0.556 3.622 4.170 0.013 0.000 0.245 289 I C 1.500 177.646 176.117 0.048 0.000 1.102 289 I CA 4.538 65.846 61.300 0.013 0.000 1.385 289 I CB -0.321 37.679 38.000 -0.001 0.000 1.064 289 I HN -0.106 7.986 8.210 -0.017 0.109 0.414 290 D N -0.041 120.382 120.400 0.039 0.000 2.117 290 D HA -0.242 4.456 4.640 0.096 0.000 0.197 290 D C 2.390 178.767 176.300 0.129 0.000 0.987 290 D CA 3.895 57.947 54.000 0.087 0.000 0.829 290 D CB 0.076 40.938 40.800 0.104 0.000 0.961 290 D HN -0.307 7.955 8.370 -0.005 0.105 0.460 291 V N 0.136 120.101 119.914 0.086 0.000 2.295 291 V HA -0.454 3.726 4.120 0.100 0.000 0.246 291 V C 1.716 177.935 176.094 0.208 0.000 1.049 291 V CA 3.988 66.351 62.300 0.105 0.000 1.024 291 V CB -0.135 31.694 31.823 0.010 0.000 0.648 291 V HN 0.181 8.274 8.190 0.036 0.119 0.447 292 I N -0.700 119.980 120.570 0.183 0.000 2.179 292 I HA -0.596 3.731 4.170 0.262 0.000 0.242 292 I C 1.745 177.984 176.117 0.203 0.000 1.088 292 I CA 4.457 65.878 61.300 0.202 0.000 1.357 292 I CB -0.604 37.475 38.000 0.132 0.000 1.051 292 I HN -0.167 8.128 8.210 0.142 0.000 0.409 293 A N -0.905 122.010 122.820 0.159 0.000 1.933 293 A HA -0.424 3.969 4.320 0.122 0.000 0.218 293 A C 1.501 179.183 177.584 0.162 0.000 1.175 293 A CA 3.214 55.332 52.037 0.136 0.000 0.628 293 A CB -0.959 18.098 19.000 0.094 0.000 0.814 293 A HN 0.299 8.422 8.150 0.135 0.108 0.444 294 H N 0.446 119.575 119.070 0.098 0.000 2.293 294 H HA -0.275 4.319 4.556 0.063 0.000 0.300 294 H C 2.264 177.644 175.328 0.087 0.000 1.082 294 H CA 3.727 59.826 56.048 0.085 0.000 1.308 294 H CB 0.506 30.321 29.762 0.088 0.000 1.375 294 H HN -0.160 8.087 8.280 0.287 0.205 0.495 295 L N -3.400 118.060 121.223 0.395 0.000 2.109 295 L HA -0.302 4.176 4.340 0.230 0.000 0.207 295 L C 1.056 178.062 176.870 0.227 0.000 1.086 295 L CA 3.188 58.184 54.840 0.260 0.000 0.760 295 L CB -0.329 41.887 42.059 0.261 0.000 0.910 295 L HN -0.325 8.136 8.230 0.386 0.000 0.437 296 C N -0.151 119.333 119.300 0.307 0.000 2.401 296 C HA -0.467 4.323 4.460 0.550 0.000 0.276 296 C C 2.362 177.504 174.990 0.253 0.000 1.233 296 C CA 4.476 63.700 59.018 0.343 0.000 1.753 296 C CB -2.281 25.591 27.740 0.220 0.000 2.029 296 C HN 0.657 8.952 8.230 0.286 0.107 0.478 297 E N -0.011 120.272 120.200 0.139 0.000 2.106 297 E HA -0.311 4.087 4.350 0.079 0.000 0.192 297 E C 1.646 178.274 176.600 0.046 0.000 0.984 297 E CA 2.832 59.271 56.400 0.066 0.000 0.806 297 E CB -0.321 29.369 29.700 -0.017 0.000 0.750 297 E HN -0.380 8.055 8.360 0.130 0.003 0.458 298 M N -0.275 119.333 119.600 0.012 0.000 2.213 298 M HA -0.328 4.097 4.480 -0.092 0.000 0.263 298 M C 2.127 178.391 176.300 -0.059 0.000 1.062 298 M CA 3.159 58.406 55.300 -0.088 0.000 1.105 298 M CB -0.731 31.776 32.600 -0.155 0.000 1.385 298 M HN -0.671 7.535 8.290 0.045 0.110 0.417 299 Y N -1.443 118.960 120.300 0.172 0.000 2.181 299 Y HA -0.391 4.403 4.550 0.408 0.000 0.288 299 Y C 1.641 177.626 175.900 0.142 0.000 1.146 299 Y CA 3.351 61.594 58.100 0.239 0.000 1.164 299 Y CB -0.676 37.907 38.460 0.204 0.000 0.982 299 Y HN -0.217 8.040 8.280 0.150 0.114 0.515 300 R N -2.470 118.176 120.500 0.244 0.000 2.091 300 R HA -0.331 4.096 4.340 0.146 0.000 0.238 300 R C 2.717 179.075 176.300 0.096 0.000 1.136 300 R CA 2.763 58.949 56.100 0.143 0.000 0.959 300 R CB 0.103 30.461 30.300 0.097 0.000 0.856 300 R HN -0.670 7.664 8.270 0.244 0.082 0.437 301 R N -3.374 117.161 120.500 0.058 0.000 2.189 301 R HA -0.143 4.207 4.340 0.017 0.000 0.218 301 R C 0.900 177.208 176.300 0.014 0.000 1.074 301 R CA 2.232 58.340 56.100 0.013 0.000 0.991 301 R CB -0.062 30.219 30.300 -0.033 0.000 0.883 301 R HN -0.236 7.985 8.270 0.056 0.083 0.457 302 S N -2.724 113.006 115.700 0.050 0.000 2.660 302 S HA -0.098 4.365 4.470 -0.011 0.000 0.223 302 S C -0.368 174.323 174.600 0.151 0.000 0.963 302 S CA 0.960 59.208 58.200 0.080 0.000 0.932 302 S CB 0.182 63.504 63.200 0.203 0.000 0.775 302 S HN -0.298 7.903 8.310 0.089 0.162 0.531 303 I N 2.730 123.371 120.570 0.119 0.000 2.388 303 I HA 0.293 4.531 4.170 0.114 0.000 0.281 303 I C -2.187 173.969 176.117 0.064 0.000 1.046 303 I CA -3.563 57.799 61.300 0.102 0.000 1.187 303 I CB 0.309 38.370 38.000 0.101 0.000 1.351 303 I HN -0.738 7.325 8.210 0.101 0.207 0.472 304 P HA 0.115 4.554 4.420 0.031 0.000 0.276 304 P C -1.030 176.290 177.300 0.033 0.000 1.264 304 P CA -0.330 62.792 63.100 0.037 0.000 0.769 304 P CB -0.008 31.713 31.700 0.035 0.000 0.840 305 R N 3.111 123.627 120.500 0.026 0.000 2.686 305 R HA 0.230 4.584 4.340 0.023 0.000 0.286 305 R C -0.787 175.523 176.300 0.017 0.000 0.969 305 R CA -0.683 55.431 56.100 0.022 0.000 0.898 305 R CB 2.067 32.381 30.300 0.023 0.000 1.183 305 R HN 0.196 8.481 8.270 0.024 0.000 0.456 306 E N 2.317 122.526 120.200 0.015 0.000 2.248 306 E HA 0.214 4.570 4.350 0.011 0.000 0.272 306 E C -0.462 176.145 176.600 0.010 0.000 1.008 306 E CA -0.124 56.283 56.400 0.012 0.000 0.856 306 E CB 0.674 30.380 29.700 0.011 0.000 1.120 306 E HN 0.138 8.507 8.360 0.016 0.000 0.397 307 V N 0.000 119.919 119.914 0.009 0.000 2.409 307 V HA 0.000 4.124 4.120 0.007 0.000 0.244 307 V CA 0.000 62.304 62.300 0.008 0.000 1.235 307 V CB 0.000 31.828 31.823 0.008 0.000 1.184 307 V HN 0.000 8.195 8.190 0.008 0.000 0.556