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 1suy_1_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 4.314 4.320 -0.009 0.000 0.244 201 A C 0.000 177.579 177.584 -0.008 0.000 1.274 201 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 201 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 202 M N 0.861 120.454 119.600 -0.012 0.000 2.193 202 M HA -0.170 4.301 4.480 -0.015 0.000 0.332 202 M C 0.103 176.401 176.300 -0.003 0.000 1.044 202 M CA -1.104 54.189 55.300 -0.012 0.000 0.967 202 M CB -0.451 32.138 32.600 -0.018 0.000 1.631 202 M HN 0.136 8.417 8.290 -0.015 0.000 0.454 203 A N 4.115 126.936 122.820 0.001 0.000 2.625 203 A HA -0.316 4.009 4.320 0.007 0.000 0.289 203 A C -0.348 177.244 177.584 0.012 0.000 1.411 203 A CA 1.443 53.486 52.037 0.009 0.000 1.035 203 A CB -1.140 17.870 19.000 0.017 0.000 0.992 203 A HN 0.446 8.595 8.150 -0.001 0.000 0.580 204 R N -4.672 115.833 120.500 0.008 0.000 3.847 204 R HA -0.487 3.856 4.340 0.006 0.000 0.304 204 R C -1.010 175.296 176.300 0.010 0.000 1.203 204 R CA 0.773 56.879 56.100 0.009 0.000 0.835 204 R CB -3.750 26.558 30.300 0.012 0.000 1.253 204 R HN 0.420 8.697 8.270 0.005 -0.004 0.516 205 M N 1.556 121.159 119.600 0.006 0.000 2.775 205 M HA -0.061 4.426 4.480 0.012 0.000 0.313 205 M C -0.817 175.482 176.300 -0.001 0.000 1.429 205 M CA 0.419 55.722 55.300 0.004 0.000 1.494 205 M CB -0.335 32.262 32.600 -0.005 0.000 1.274 205 M HN -0.132 7.928 8.290 0.003 0.232 0.491 206 S N 3.255 118.956 115.700 0.002 0.000 2.669 206 S HA 0.299 4.767 4.470 -0.004 0.000 0.270 206 S C -0.626 173.973 174.600 -0.002 0.000 1.225 206 S CA -2.023 56.177 58.200 -0.001 0.000 0.991 206 S CB -0.619 62.582 63.200 0.002 0.000 0.987 206 S HN -0.427 7.887 8.310 0.007 0.000 0.552 207 P HA -0.112 4.303 4.420 -0.009 0.000 0.230 207 P C 0.477 177.776 177.300 -0.002 0.000 1.158 207 P CA 1.727 64.823 63.100 -0.006 0.000 0.769 207 P CB -0.227 31.468 31.700 -0.007 0.000 0.807 208 A N 0.160 122.981 122.820 0.001 0.000 1.840 208 A HA -0.231 4.091 4.320 0.003 0.000 0.214 208 A C 1.855 179.444 177.584 0.008 0.000 1.198 208 A CA 3.055 55.095 52.037 0.004 0.000 0.608 208 A CB -0.736 18.267 19.000 0.005 0.000 0.839 208 A HN 0.092 8.178 8.150 0.001 0.065 0.443 209 D N -1.223 119.183 120.400 0.011 0.000 2.133 209 D HA -0.398 4.254 4.640 0.020 0.000 0.192 209 D C 2.303 178.614 176.300 0.017 0.000 1.001 209 D CA 3.616 57.627 54.000 0.018 0.000 0.844 209 D CB -0.891 39.923 40.800 0.024 0.000 0.944 209 D HN 0.018 8.394 8.370 0.010 0.000 0.447 210 K N -0.675 119.731 120.400 0.009 0.000 2.032 210 K HA -0.338 3.986 4.320 0.006 0.000 0.209 210 K C 2.094 178.697 176.600 0.004 0.000 1.048 210 K CA 2.807 59.096 56.287 0.003 0.000 0.927 210 K CB -0.016 32.478 32.500 -0.009 0.000 0.712 210 K HN -0.790 7.462 8.250 0.006 0.001 0.441 211 R N -1.009 119.494 120.500 0.005 0.000 2.096 211 R HA -0.301 4.043 4.340 0.005 0.000 0.235 211 R C 1.939 178.247 176.300 0.013 0.000 1.127 211 R CA 2.487 58.591 56.100 0.007 0.000 0.968 211 R CB -0.940 29.363 30.300 0.005 0.000 0.861 211 R HN -0.440 7.750 8.270 0.003 0.082 0.440 212 K N 0.585 120.994 120.400 0.015 0.000 2.063 212 K HA -0.273 4.200 4.320 0.020 -0.141 0.208 212 K C 2.240 178.854 176.600 0.025 0.000 1.048 212 K CA 3.256 59.555 56.287 0.020 0.000 0.928 212 K CB -0.407 32.105 32.500 0.020 0.000 0.713 212 K HN 0.372 8.416 8.250 0.013 0.213 0.442 213 L N -0.934 120.302 121.223 0.022 0.000 2.012 213 L HA -0.287 4.066 4.340 0.023 0.000 0.210 213 L C 2.121 179.001 176.870 0.018 0.000 1.073 213 L CA 3.709 58.560 54.840 0.018 0.000 0.748 213 L CB -0.520 41.547 42.059 0.013 0.000 0.891 213 L HN 0.283 8.337 8.230 0.020 0.188 0.431 214 L N -0.262 120.971 121.223 0.016 0.000 2.042 214 L HA -0.506 3.852 4.340 0.030 0.000 0.210 214 L C 2.630 179.530 176.870 0.050 0.000 1.076 214 L CA 3.672 58.529 54.840 0.029 0.000 0.749 214 L CB -0.877 41.193 42.059 0.018 0.000 0.893 214 L HN 0.573 8.635 8.230 0.012 0.175 0.432 215 D N -0.953 119.471 120.400 0.040 0.000 2.149 215 D HA -0.295 4.371 4.640 0.042 0.000 0.198 215 D C 2.940 179.279 176.300 0.065 0.000 0.990 215 D CA 3.735 57.761 54.000 0.044 0.000 0.839 215 D CB -0.684 40.135 40.800 0.031 0.000 0.948 215 D HN 0.599 8.783 8.370 0.029 0.203 0.460 216 E N 0.492 120.731 120.200 0.065 0.000 2.076 216 E HA -0.156 4.243 4.350 0.082 0.000 0.190 216 E C 2.686 179.369 176.600 0.138 0.000 0.979 216 E CA 2.737 59.187 56.400 0.083 0.000 0.807 216 E CB 0.310 30.046 29.700 0.060 0.000 0.761 216 E HN -0.051 8.127 8.360 0.050 0.212 0.454 217 L N -0.665 120.638 121.223 0.133 0.000 2.079 217 L HA -0.423 4.105 4.340 0.313 0.000 0.210 217 L C 2.065 179.181 176.870 0.410 0.000 1.081 217 L CA 3.860 58.853 54.840 0.255 0.000 0.752 217 L CB -0.606 41.498 42.059 0.074 0.000 0.896 217 L HN 0.978 9.121 8.230 0.078 0.134 0.433 218 R N -0.766 119.875 120.500 0.236 0.000 2.070 218 R HA -0.395 4.063 4.340 0.197 0.000 0.233 218 R C 2.518 178.942 176.300 0.205 0.000 1.137 218 R CA 3.871 60.086 56.100 0.191 0.000 0.945 218 R CB -0.195 30.164 30.300 0.097 0.000 0.845 218 R HN 0.626 8.866 8.270 0.162 0.127 0.430 219 S N -0.123 115.673 115.700 0.160 0.000 2.368 219 S HA -0.198 4.341 4.470 0.115 0.000 0.224 219 S C 2.331 177.031 174.600 0.166 0.000 1.029 219 S CA 3.588 61.868 58.200 0.134 0.000 0.988 219 S CB -0.220 63.038 63.200 0.096 0.000 0.838 219 S HN -0.668 7.725 8.310 0.139 0.000 0.462 220 I N 2.086 122.786 120.570 0.217 0.000 2.127 220 I HA -0.578 3.691 4.170 0.165 0.000 0.241 220 I C 1.078 177.334 176.117 0.232 0.000 1.075 220 I CA 4.584 66.028 61.300 0.240 0.000 1.334 220 I CB -0.228 37.967 38.000 0.325 0.000 1.040 220 I HN 0.839 9.054 8.210 0.221 0.128 0.405 221 Y N -0.408 119.997 120.300 0.176 0.000 2.081 221 Y HA -0.601 3.790 4.550 -0.266 0.000 0.280 221 Y C 1.586 177.474 175.900 -0.019 0.000 1.163 221 Y CA 4.184 62.239 58.100 -0.076 0.000 1.135 221 Y CB -0.101 38.282 38.460 -0.128 0.000 0.970 221 Y HN 0.318 8.793 8.280 0.537 0.128 0.498 222 R N -2.027 118.593 120.500 0.200 0.000 2.094 222 R HA -0.571 3.857 4.340 0.147 0.000 0.239 222 R C 2.157 178.486 176.300 0.048 0.000 1.137 222 R CA 4.012 60.188 56.100 0.127 0.000 0.943 222 R CB -0.243 30.139 30.300 0.137 0.000 0.850 222 R HN -0.054 8.399 8.270 0.306 0.000 0.433 223 T N 2.180 116.768 114.554 0.056 0.000 2.720 223 T HA -0.348 4.037 4.350 0.059 0.000 0.268 223 T C 2.166 176.863 174.700 -0.005 0.000 1.037 223 T CA 4.779 66.904 62.100 0.043 0.000 1.144 223 T CB -0.557 68.346 68.868 0.058 0.000 0.864 223 T HN 0.378 8.483 8.240 0.089 0.189 0.444 224 I N 1.010 121.537 120.570 -0.071 0.000 2.208 224 I HA -0.562 3.574 4.170 -0.057 0.000 0.245 224 I C 1.982 178.033 176.117 -0.110 0.000 1.097 224 I CA 4.087 65.316 61.300 -0.120 0.000 1.363 224 I CB -0.495 37.348 38.000 -0.262 0.000 1.051 224 I HN 0.210 8.284 8.210 -0.073 0.093 0.413 225 V N -0.521 119.293 119.914 -0.166 0.000 2.307 225 V HA -0.420 3.599 4.120 -0.168 0.000 0.245 225 V C 2.967 179.064 176.094 0.005 0.000 1.045 225 V CA 4.217 66.456 62.300 -0.101 0.000 1.024 225 V CB -0.244 31.546 31.823 -0.055 0.000 0.651 225 V HN -0.575 7.378 8.190 -0.218 0.106 0.449 226 L N -1.581 119.676 121.223 0.057 0.000 2.079 226 L HA -0.358 4.065 4.340 0.138 0.000 0.210 226 L C 2.422 179.339 176.870 0.079 0.000 1.081 226 L CA 2.971 57.871 54.840 0.101 0.000 0.752 226 L CB -0.769 41.357 42.059 0.111 0.000 0.896 226 L HN -0.325 7.937 8.230 0.054 0.000 0.433 227 E N -3.278 116.941 120.200 0.032 0.000 2.478 227 E HA -0.080 4.288 4.350 0.029 0.000 0.194 227 E C 2.147 178.711 176.600 -0.061 0.000 1.045 227 E CA 0.769 57.172 56.400 0.005 0.000 0.868 227 E CB -0.302 29.392 29.700 -0.010 0.000 0.885 227 E HN 0.056 8.418 8.360 0.020 0.010 0.505 228 Y N 1.187 121.330 120.300 -0.262 0.000 2.241 228 Y HA -0.312 4.024 4.550 -0.356 0.000 0.286 228 Y C 0.359 175.926 175.900 -0.556 0.000 1.166 228 Y CA 3.412 61.220 58.100 -0.487 0.000 1.203 228 Y CB 0.194 38.203 38.460 -0.752 0.000 0.977 228 Y HN -0.488 7.595 8.280 0.003 0.199 0.529 229 F N -4.112 115.863 119.950 0.042 0.000 2.647 229 F HA 0.137 4.621 4.527 -0.071 0.000 0.300 229 F C -0.719 175.057 175.800 -0.040 0.000 1.106 229 F CA -0.930 57.060 58.000 -0.017 0.000 1.313 229 F CB -0.547 38.467 39.000 0.023 0.000 1.007 229 F HN -0.520 7.740 8.300 -0.027 0.023 0.536 230 N N 1.043 119.778 118.700 0.058 0.000 2.395 230 N HA -0.143 4.633 4.740 0.060 0.000 0.246 230 N C 0.179 175.697 175.510 0.014 0.000 1.246 230 N CA 0.883 53.952 53.050 0.032 0.000 0.879 230 N CB 0.688 39.170 38.487 -0.009 0.000 1.098 230 N HN -0.036 8.103 8.380 -0.023 0.228 0.444 231 T N -3.937 110.626 114.554 0.015 0.000 3.051 231 T HA 0.086 4.438 4.350 0.003 0.000 0.255 231 T C -0.341 174.353 174.700 -0.010 0.000 1.085 231 T CA 1.186 63.288 62.100 0.004 0.000 1.109 231 T CB 0.837 69.710 68.868 0.008 0.000 0.921 231 T HN -0.097 8.156 8.240 0.022 0.000 0.488 232 D N -1.104 119.290 120.400 -0.011 0.000 2.453 232 D HA 0.017 4.645 4.640 -0.021 0.000 0.256 232 D C -1.371 174.917 176.300 -0.020 0.000 1.152 232 D CA -0.339 53.652 54.000 -0.016 0.000 0.818 232 D CB 0.926 41.721 40.800 -0.009 0.000 1.259 232 D HN -0.311 8.057 8.370 -0.005 0.000 0.531 233 A N 0.821 123.629 122.820 -0.019 0.000 2.492 233 A HA -0.080 4.232 4.320 -0.014 0.000 0.254 233 A C 0.425 177.984 177.584 -0.041 0.000 1.091 233 A CA 0.585 52.609 52.037 -0.022 0.000 0.768 233 A CB 0.265 19.256 19.000 -0.014 0.000 1.028 233 A HN -0.449 7.693 8.150 -0.013 0.000 0.498 234 K N 5.439 125.819 120.400 -0.035 0.000 2.278 234 K HA -0.033 4.251 4.320 -0.060 0.000 0.237 234 K C 0.374 176.944 176.600 -0.049 0.000 1.229 234 K CA -0.534 55.726 56.287 -0.045 0.000 1.155 234 K CB -1.643 30.839 32.500 -0.030 0.000 1.590 234 K HN 0.335 8.572 8.250 -0.023 0.000 0.290 235 V N 2.304 122.173 119.914 -0.076 0.000 2.418 235 V HA -0.619 3.473 4.120 -0.048 0.000 0.258 235 V C 1.431 177.493 176.094 -0.054 0.000 1.088 235 V CA 4.457 66.712 62.300 -0.075 0.000 1.091 235 V CB -0.345 31.393 31.823 -0.141 0.000 0.669 235 V HN -0.063 8.021 8.190 -0.095 0.050 0.461 236 N N -1.054 117.604 118.700 -0.070 0.000 2.137 236 N HA -0.427 4.262 4.740 -0.085 0.000 0.190 236 N C 2.027 177.543 175.510 0.010 0.000 1.017 236 N CA 3.171 56.188 53.050 -0.054 0.000 0.859 236 N CB -0.648 37.800 38.487 -0.065 0.000 1.002 236 N HN 0.037 8.328 8.380 -0.087 0.037 0.428 237 E N -0.628 119.577 120.200 0.008 0.000 2.110 237 E HA -0.403 3.969 4.350 0.036 0.000 0.193 237 E C 2.340 178.975 176.600 0.057 0.000 0.988 237 E CA 3.056 59.474 56.400 0.030 0.000 0.804 237 E CB -0.298 29.412 29.700 0.016 0.000 0.745 237 E HN 0.745 8.965 8.360 -0.011 0.133 0.458 238 R N -1.139 119.391 120.500 0.049 0.000 2.062 238 R HA -0.185 4.211 4.340 0.094 0.000 0.229 238 R C 2.531 178.913 176.300 0.136 0.000 1.128 238 R CA 2.217 58.363 56.100 0.078 0.000 0.960 238 R CB -0.426 29.894 30.300 0.033 0.000 0.855 238 R HN -0.178 7.973 8.270 0.022 0.132 0.432 239 I N -0.186 120.451 120.570 0.111 0.000 2.315 239 I HA -0.457 3.840 4.170 0.211 0.000 0.248 239 I C 1.824 178.128 176.117 0.311 0.000 1.117 239 I CA 4.559 65.979 61.300 0.200 0.000 1.404 239 I CB -0.566 37.499 38.000 0.108 0.000 1.071 239 I HN 0.607 8.737 8.210 0.054 0.112 0.419 240 D N -0.059 120.476 120.400 0.225 0.000 2.144 240 D HA -0.285 4.504 4.640 0.250 0.000 0.200 240 D C 2.202 178.585 176.300 0.137 0.000 0.978 240 D CA 3.469 57.587 54.000 0.195 0.000 0.833 240 D CB -0.250 40.626 40.800 0.126 0.000 0.961 240 D HN 0.597 8.916 8.370 0.152 0.141 0.470 241 E N 0.589 120.872 120.200 0.138 0.000 2.047 241 E HA -0.261 4.128 4.350 0.064 0.000 0.191 241 E C 2.046 178.735 176.600 0.149 0.000 0.987 241 E CA 2.701 59.169 56.400 0.114 0.000 0.799 241 E CB -0.265 29.501 29.700 0.111 0.000 0.752 241 E HN -0.271 7.985 8.360 0.139 0.188 0.449 242 F N 0.254 120.261 119.950 0.095 0.000 2.102 242 F HA -0.408 4.194 4.527 0.124 0.000 0.298 242 F C 1.514 177.384 175.800 0.118 0.000 1.105 242 F CA 4.014 62.090 58.000 0.126 0.000 1.239 242 F CB 0.152 39.254 39.000 0.169 0.000 0.991 242 F HN 0.168 8.688 8.300 0.368 0.000 0.474 243 V N -0.245 119.877 119.914 0.346 0.000 2.255 243 V HA -0.682 3.581 4.120 0.237 0.000 0.247 243 V C 1.887 177.990 176.094 0.016 0.000 1.051 243 V CA 5.566 67.962 62.300 0.159 0.000 1.018 243 V CB -0.314 31.521 31.823 0.019 0.000 0.641 243 V HN 0.559 8.883 8.190 0.420 0.118 0.445 244 S N 0.097 115.803 115.700 0.009 0.000 2.353 244 S HA -0.396 4.053 4.470 -0.035 0.000 0.222 244 S C 2.026 176.668 174.600 0.071 0.000 1.035 244 S CA 4.256 62.457 58.200 0.001 0.000 1.025 244 S CB -0.467 62.720 63.200 -0.022 0.000 0.902 244 S HN 0.130 8.352 8.310 0.041 0.113 0.440 245 K N 1.112 121.517 120.400 0.009 0.000 2.057 245 K HA -0.293 4.098 4.320 0.118 0.000 0.206 245 K C 2.266 178.857 176.600 -0.016 0.000 1.050 245 K CA 3.156 59.453 56.287 0.018 0.000 0.935 245 K CB -0.050 32.413 32.500 -0.061 0.000 0.715 245 K HN -0.269 7.971 8.250 -0.016 0.000 0.439 246 A N 0.028 122.732 122.820 -0.194 0.000 1.892 246 A HA -0.313 3.854 4.320 -0.254 0.000 0.218 246 A C 1.257 178.862 177.584 0.034 0.000 1.188 246 A CA 3.316 55.236 52.037 -0.196 0.000 0.631 246 A CB -0.765 18.069 19.000 -0.278 0.000 0.822 246 A HN 0.562 8.426 8.150 -0.286 0.115 0.447 247 F N 0.384 120.294 119.950 -0.068 0.000 2.060 247 F HA -0.250 4.316 4.527 0.064 0.000 0.295 247 F C 2.295 178.128 175.800 0.055 0.000 1.120 247 F CA 3.167 61.134 58.000 -0.055 0.000 1.205 247 F CB 0.410 39.250 39.000 -0.268 0.000 0.986 247 F HN -0.185 8.208 8.300 0.154 0.000 0.470 248 F N 1.379 121.491 119.950 0.271 0.000 2.095 248 F HA -0.441 4.229 4.527 0.238 0.000 0.298 248 F C 1.108 176.911 175.800 0.006 0.000 1.104 248 F CA 2.780 60.875 58.000 0.158 0.000 1.232 248 F CB 0.293 39.362 39.000 0.115 0.000 0.987 248 F HN 0.017 8.661 8.300 0.574 0.000 0.475 249 A N -3.443 119.434 122.820 0.095 0.000 2.250 249 A HA -0.236 4.051 4.320 -0.056 0.000 0.208 249 A C -1.372 176.144 177.584 -0.113 0.000 1.254 249 A CA -0.447 51.576 52.037 -0.023 0.000 0.858 249 A CB -0.399 18.613 19.000 0.021 0.000 0.820 249 A HN 0.810 8.949 8.150 0.201 0.132 0.484 250 D N -3.180 117.112 120.400 -0.181 0.000 2.702 250 D HA -0.428 4.126 4.640 -0.249 -0.063 0.233 250 D C -1.330 174.905 176.300 -0.108 0.000 1.164 250 D CA 1.264 55.149 54.000 -0.191 0.000 0.638 250 D CB -1.239 39.438 40.800 -0.205 0.000 1.041 250 D HN -0.285 7.719 8.370 -0.215 0.238 0.422 251 I N -1.067 119.469 120.570 -0.057 0.000 2.441 251 I HA -0.064 4.081 4.170 -0.041 0.000 0.287 251 I C -0.405 175.718 176.117 0.010 0.000 1.049 251 I CA -0.116 61.167 61.300 -0.029 0.000 1.381 251 I CB -0.234 37.737 38.000 -0.048 0.000 1.409 251 I HN 0.334 8.403 8.210 -0.048 0.112 0.523 252 S N 6.070 121.765 115.700 -0.008 0.000 2.610 252 S HA 0.136 4.583 4.470 -0.039 0.000 0.273 252 S C 1.355 175.979 174.600 0.040 0.000 1.274 252 S CA -0.915 57.278 58.200 -0.013 0.000 1.023 252 S CB 1.521 64.696 63.200 -0.041 0.000 0.962 252 S HN 0.154 8.453 8.310 -0.019 0.000 0.523 253 V N 3.654 123.595 119.914 0.045 0.000 2.688 253 V HA -0.388 3.815 4.120 0.138 0.000 0.256 253 V C 1.722 177.844 176.094 0.047 0.000 1.084 253 V CA 2.695 65.042 62.300 0.078 0.000 1.103 253 V CB -0.693 31.166 31.823 0.060 0.000 0.688 253 V HN 0.599 8.793 8.190 0.006 0.000 0.480 254 S N 0.697 116.408 115.700 0.019 0.000 2.377 254 S HA -0.435 4.038 4.470 0.005 0.000 0.224 254 S C 2.097 176.705 174.600 0.012 0.000 1.042 254 S CA 3.884 62.088 58.200 0.008 0.000 1.086 254 S CB -0.807 62.390 63.200 -0.005 0.000 0.995 254 S HN 0.277 8.545 8.310 0.007 0.045 0.428 255 Q N 2.036 121.848 119.800 0.019 0.000 2.096 255 Q HA -0.288 4.053 4.340 0.002 0.000 0.204 255 Q C 2.884 178.891 176.000 0.012 0.000 0.982 255 Q CA 2.966 58.779 55.803 0.017 0.000 0.850 255 Q CB -0.142 28.614 28.738 0.030 0.000 0.901 255 Q HN -0.507 7.775 8.270 0.019 0.000 0.422 256 V N 0.488 120.439 119.914 0.061 0.000 2.332 256 V HA -0.507 3.586 4.120 -0.046 0.000 0.248 256 V C 2.284 178.336 176.094 -0.069 0.000 1.055 256 V CA 4.022 66.335 62.300 0.022 0.000 1.038 256 V CB -0.302 31.625 31.823 0.172 0.000 0.651 256 V HN -0.763 7.412 8.190 0.093 0.071 0.450 257 L N -1.553 119.664 121.223 -0.009 0.000 2.044 257 L HA -0.384 3.941 4.340 -0.026 0.000 0.205 257 L C 2.229 179.113 176.870 0.023 0.000 1.075 257 L CA 3.564 58.402 54.840 -0.004 0.000 0.747 257 L CB -0.729 41.331 42.059 0.002 0.000 0.903 257 L HN 0.508 8.534 8.230 0.016 0.213 0.435 258 E N -0.533 119.670 120.200 0.004 0.000 2.028 258 E HA -0.322 4.038 4.350 0.016 0.000 0.190 258 E C 2.710 179.296 176.600 -0.024 0.000 0.984 258 E CA 3.131 59.532 56.400 0.001 0.000 0.800 258 E CB 0.081 29.778 29.700 -0.006 0.000 0.758 258 E HN 0.532 8.761 8.360 -0.001 0.131 0.448 259 I N -1.383 119.149 120.570 -0.063 0.000 2.248 259 I HA -0.545 3.575 4.170 -0.083 0.000 0.248 259 I C 1.593 177.606 176.117 -0.172 0.000 1.107 259 I CA 3.902 65.131 61.300 -0.119 0.000 1.373 259 I CB -0.407 37.500 38.000 -0.156 0.000 1.055 259 I HN 0.827 8.862 8.210 -0.054 0.142 0.418 260 H N 0.267 119.160 119.070 -0.296 0.000 2.290 260 H HA -0.343 4.064 4.556 -0.249 0.000 0.298 260 H C 2.095 177.388 175.328 -0.059 0.000 1.087 260 H CA 4.295 60.217 56.048 -0.211 0.000 1.291 260 H CB 0.060 29.739 29.762 -0.138 0.000 1.369 260 H HN -0.696 7.507 8.280 -0.109 0.011 0.492 261 V N -0.720 119.218 119.914 0.040 0.000 2.252 261 V HA -0.577 3.575 4.120 0.053 0.000 0.249 261 V C 2.345 178.385 176.094 -0.090 0.000 1.056 261 V CA 4.174 66.480 62.300 0.011 0.000 1.022 261 V CB -0.983 30.877 31.823 0.061 0.000 0.641 261 V HN -0.490 7.786 8.190 0.143 0.000 0.445 262 E N -0.785 119.362 120.200 -0.088 0.000 2.049 262 E HA -0.379 3.925 4.350 -0.077 0.000 0.198 262 E C 2.844 179.349 176.600 -0.160 0.000 1.007 262 E CA 2.650 58.989 56.400 -0.100 0.000 0.809 262 E CB -0.745 28.905 29.700 -0.084 0.000 0.749 262 E HN -0.614 7.707 8.360 -0.066 0.000 0.450 263 L N 0.607 121.708 121.223 -0.204 0.000 2.046 263 L HA -0.235 3.914 4.340 -0.318 0.000 0.208 263 L C 2.311 178.980 176.870 -0.335 0.000 1.077 263 L CA 2.677 57.346 54.840 -0.285 0.000 0.747 263 L CB -0.037 41.906 42.059 -0.195 0.000 0.896 263 L HN -0.494 7.625 8.230 -0.186 0.000 0.432 264 M N -1.551 117.870 119.600 -0.298 0.000 2.108 264 M HA -0.446 3.977 4.480 -0.096 0.000 0.261 264 M C 2.098 178.393 176.300 -0.009 0.000 1.066 264 M CA 1.119 56.331 55.300 -0.146 0.000 1.107 264 M CB -1.799 30.695 32.600 -0.176 0.000 1.356 264 M HN 0.288 8.281 8.290 -0.367 0.077 0.406 265 D N -1.881 118.478 120.400 -0.067 0.000 2.218 265 D HA -0.175 4.473 4.640 0.014 0.000 0.204 265 D C 2.349 178.605 176.300 -0.075 0.000 0.976 265 D CA 3.234 57.213 54.000 -0.036 0.000 0.853 265 D CB -0.126 40.647 40.800 -0.046 0.000 0.939 265 D HN 0.123 8.333 8.370 -0.107 0.095 0.481 266 T N 1.885 116.319 114.554 -0.200 0.000 2.777 266 T HA -0.281 3.945 4.350 -0.206 0.000 0.266 266 T C 1.724 176.248 174.700 -0.292 0.000 1.040 266 T CA 4.478 66.390 62.100 -0.313 0.000 1.141 266 T CB -0.155 68.393 68.868 -0.533 0.000 0.868 266 T HN -0.675 7.260 8.240 -0.239 0.161 0.444 267 F N 1.477 121.407 119.950 -0.034 0.000 2.128 267 F HA -0.103 4.465 4.527 0.068 0.000 0.295 267 F C 2.029 177.884 175.800 0.092 0.000 1.100 267 F CA 2.769 60.812 58.000 0.072 0.000 1.260 267 F CB -0.720 38.420 39.000 0.233 0.000 1.009 267 F HN -0.425 7.639 8.300 -0.243 0.091 0.476 268 S N 0.080 115.940 115.700 0.266 0.000 2.370 268 S HA -0.493 4.086 4.470 0.182 0.000 0.226 268 S C 1.997 176.657 174.600 0.100 0.000 1.033 268 S CA 4.073 62.374 58.200 0.168 0.000 1.011 268 S CB -0.225 63.052 63.200 0.127 0.000 0.852 268 S HN 0.298 8.766 8.310 0.262 0.000 0.457 269 K N 1.962 122.398 120.400 0.059 0.000 2.009 269 K HA -0.411 3.925 4.320 0.028 0.000 0.210 269 K C 2.301 178.923 176.600 0.037 0.000 1.049 269 K CA 3.325 59.628 56.287 0.028 0.000 0.929 269 K CB -0.155 32.339 32.500 -0.010 0.000 0.714 269 K HN -0.351 7.919 8.250 0.046 0.007 0.440 270 Q N -1.164 118.664 119.800 0.048 0.000 2.050 270 Q HA -0.345 4.016 4.340 0.035 0.000 0.202 270 Q C 2.504 178.550 176.000 0.076 0.000 0.980 270 Q CA 3.275 59.114 55.803 0.059 0.000 0.840 270 Q CB -0.006 28.782 28.738 0.083 0.000 0.898 270 Q HN -0.638 7.657 8.270 0.041 0.000 0.424 271 L N -1.612 119.674 121.223 0.105 0.000 2.081 271 L HA -0.319 4.071 4.340 0.083 0.000 0.212 271 L C 2.484 179.388 176.870 0.057 0.000 1.080 271 L CA 3.302 58.195 54.840 0.087 0.000 0.754 271 L CB -1.341 40.777 42.059 0.100 0.000 0.893 271 L HN 0.371 8.684 8.230 0.139 0.000 0.433 272 K N -0.871 119.560 120.400 0.051 0.000 2.007 272 K HA -0.231 4.108 4.320 0.033 0.000 0.206 272 K C 2.757 179.374 176.600 0.028 0.000 1.047 272 K CA 3.112 59.420 56.287 0.035 0.000 0.937 272 K CB -0.208 32.311 32.500 0.031 0.000 0.718 272 K HN -0.649 7.531 8.250 0.059 0.106 0.438 273 L N -1.040 120.199 121.223 0.027 0.000 2.131 273 L HA -0.233 4.117 4.340 0.017 0.000 0.210 273 L C 1.921 178.805 176.870 0.023 0.000 1.092 273 L CA 2.539 57.392 54.840 0.021 0.000 0.759 273 L CB 0.048 42.117 42.059 0.017 0.000 0.903 273 L HN -0.274 7.974 8.230 0.030 0.000 0.435 274 E N -4.135 116.084 120.200 0.031 0.000 2.474 274 E HA 0.039 4.404 4.350 0.025 0.000 0.195 274 E C -0.004 176.612 176.600 0.028 0.000 1.039 274 E CA -0.413 56.006 56.400 0.031 0.000 0.881 274 E CB 0.609 30.334 29.700 0.042 0.000 0.970 274 E HN 0.385 8.634 8.360 0.038 0.133 0.486 275 G N 0.114 108.930 108.800 0.028 0.000 2.372 275 G HA2 -0.380 3.618 3.960 0.023 0.000 0.297 275 G HA3 -0.380 3.591 3.960 0.018 0.000 0.297 275 G C -0.735 174.178 174.900 0.022 0.000 1.005 275 G CA 0.905 46.019 45.100 0.022 0.000 1.173 275 G HN -0.500 7.558 8.290 0.030 0.251 0.511 276 R N -0.293 120.225 120.500 0.029 0.000 2.637 276 R HA 0.259 4.608 4.340 0.014 0.000 0.291 276 R C -0.528 175.783 176.300 0.019 0.000 0.963 276 R CA -1.887 54.227 56.100 0.024 0.000 0.901 276 R CB 2.436 32.757 30.300 0.036 0.000 1.160 276 R HN 0.100 8.258 8.270 0.038 0.135 0.457 277 S N 1.744 117.445 115.700 0.001 0.000 2.998 277 S HA -0.144 4.323 4.470 -0.005 0.000 0.348 277 S C 1.493 176.089 174.600 -0.006 0.000 1.210 277 S CA 0.846 59.040 58.200 -0.009 0.000 1.118 277 S CB 0.651 63.833 63.200 -0.030 0.000 0.832 277 S HN 0.418 8.726 8.310 -0.004 0.000 0.516 278 E N 6.201 126.405 120.200 0.007 0.000 2.482 278 E HA -0.121 4.252 4.350 0.039 0.000 0.196 278 E C 1.205 177.796 176.600 -0.014 0.000 1.047 278 E CA 1.009 57.421 56.400 0.021 0.000 0.869 278 E CB -0.143 29.583 29.700 0.043 0.000 0.836 278 E HN 0.639 9.004 8.360 0.009 0.000 0.520 279 D N 1.659 122.039 120.400 -0.033 0.000 2.190 279 D HA -0.283 4.335 4.640 -0.037 0.000 0.200 279 D C 1.668 177.906 176.300 -0.103 0.000 0.992 279 D CA 2.881 56.849 54.000 -0.053 0.000 0.854 279 D CB -0.611 40.158 40.800 -0.052 0.000 0.936 279 D HN -0.475 7.809 8.370 -0.027 0.070 0.462 280 I N -0.081 120.407 120.570 -0.136 0.000 2.623 280 I HA -0.381 3.657 4.170 -0.219 0.000 0.261 280 I C 1.148 177.027 176.117 -0.396 0.000 1.204 280 I CA 2.224 63.387 61.300 -0.229 0.000 1.444 280 I CB -0.009 37.861 38.000 -0.217 0.000 1.094 280 I HN -0.877 7.252 8.210 -0.103 0.019 0.451 281 L N -0.342 120.702 121.223 -0.299 0.000 2.261 281 L HA -0.300 3.592 4.340 -0.746 0.000 0.216 281 L C 1.355 178.029 176.870 -0.327 0.000 1.114 281 L CA 2.671 57.300 54.840 -0.352 0.000 0.777 281 L CB -0.766 41.296 42.059 0.005 0.000 0.910 281 L HN 0.062 7.993 8.230 -0.154 0.207 0.440 282 L N -2.451 118.647 121.223 -0.208 0.000 2.191 282 L HA -0.407 3.898 4.340 -0.059 0.000 0.212 282 L C 1.004 177.774 176.870 -0.166 0.000 1.103 282 L CA 3.198 57.969 54.840 -0.115 0.000 0.769 282 L CB -0.722 41.302 42.059 -0.058 0.000 0.908 282 L HN 0.259 8.220 8.230 -0.182 0.159 0.438 283 D N 0.242 120.472 120.400 -0.283 0.000 2.104 283 D HA -0.369 4.123 4.640 -0.247 0.000 0.194 283 D C 1.959 177.989 176.300 -0.449 0.000 0.994 283 D CA 3.067 56.858 54.000 -0.349 0.000 0.830 283 D CB -1.446 39.241 40.800 -0.188 0.000 0.959 283 D HN 0.082 8.104 8.370 -0.347 0.139 0.452 284 Y N -0.057 120.143 120.300 -0.166 0.000 2.207 284 Y HA -0.342 4.141 4.550 -0.113 0.000 0.287 284 Y C 2.868 178.830 175.900 0.104 0.000 1.156 284 Y CA 1.675 59.771 58.100 -0.006 0.000 1.182 284 Y CB -1.202 37.321 38.460 0.106 0.000 0.979 284 Y HN -0.773 6.899 8.280 -1.015 0.000 0.521 285 R N -1.644 118.944 120.500 0.147 0.000 2.075 285 R HA -0.369 3.979 4.340 0.013 0.000 0.232 285 R C 2.366 178.623 176.300 -0.072 0.000 1.126 285 R CA 3.635 59.755 56.100 0.033 0.000 0.963 285 R CB -0.267 30.049 30.300 0.027 0.000 0.858 285 R HN -0.729 7.491 8.270 0.075 0.095 0.435 286 L N -1.554 119.577 121.223 -0.153 0.000 2.141 286 L HA -0.227 4.069 4.340 -0.075 0.000 0.209 286 L C 2.303 178.990 176.870 -0.304 0.000 1.094 286 L CA 3.199 57.926 54.840 -0.188 0.000 0.763 286 L CB -0.562 41.381 42.059 -0.193 0.000 0.908 286 L HN 0.353 8.401 8.230 -0.171 0.080 0.437 287 T N 1.404 115.648 114.554 -0.517 0.000 2.851 287 T HA -0.251 3.837 4.350 -0.437 0.000 0.262 287 T C 2.080 176.692 174.700 -0.146 0.000 1.043 287 T CA 3.711 65.529 62.100 -0.469 0.000 1.140 287 T CB -0.283 68.236 68.868 -0.583 0.000 0.872 287 T HN 0.547 8.273 8.240 -0.491 0.220 0.446 288 L N 3.522 124.726 121.223 -0.032 0.000 2.027 288 L HA -0.093 4.381 4.340 0.223 0.000 0.206 288 L C 1.833 178.678 176.870 -0.041 0.000 1.074 288 L CA 3.313 58.148 54.840 -0.008 0.000 0.745 288 L CB -0.681 41.081 42.059 -0.495 0.000 0.898 288 L HN 0.660 8.743 8.230 -0.023 0.134 0.433 289 I N -1.589 118.942 120.570 -0.064 0.000 2.252 289 I HA -0.539 3.620 4.170 -0.017 0.000 0.245 289 I C 1.686 177.819 176.117 0.027 0.000 1.102 289 I CA 4.466 65.754 61.300 -0.020 0.000 1.385 289 I CB -0.422 37.565 38.000 -0.021 0.000 1.064 289 I HN 0.405 8.448 8.210 -0.089 0.114 0.414 290 D N 0.037 120.451 120.400 0.023 0.000 2.097 290 D HA -0.222 4.459 4.640 0.069 0.000 0.195 290 D C 2.511 178.870 176.300 0.099 0.000 0.989 290 D CA 3.337 57.375 54.000 0.062 0.000 0.827 290 D CB -0.254 40.597 40.800 0.086 0.000 0.966 290 D HN -0.446 7.808 8.370 -0.015 0.107 0.456 291 V N 0.109 120.069 119.914 0.077 0.000 2.255 291 V HA -0.494 3.720 4.120 0.157 0.000 0.247 291 V C 2.047 178.259 176.094 0.197 0.000 1.051 291 V CA 4.327 66.700 62.300 0.121 0.000 1.018 291 V CB -0.302 31.542 31.823 0.035 0.000 0.641 291 V HN 0.013 8.103 8.190 0.028 0.117 0.445 292 I N -1.076 119.589 120.570 0.159 0.000 2.208 292 I HA -0.556 3.750 4.170 0.227 0.000 0.245 292 I C 1.832 178.055 176.117 0.177 0.000 1.097 292 I CA 4.160 65.564 61.300 0.174 0.000 1.363 292 I CB -0.702 37.365 38.000 0.111 0.000 1.051 292 I HN -0.204 8.076 8.210 0.117 0.000 0.413 293 A N -1.470 121.439 122.820 0.148 0.000 1.972 293 A HA -0.352 4.046 4.320 0.130 0.000 0.219 293 A C 1.852 179.554 177.584 0.196 0.000 1.169 293 A CA 3.073 55.197 52.037 0.145 0.000 0.635 293 A CB -1.186 17.881 19.000 0.110 0.000 0.810 293 A HN 0.131 8.355 8.150 0.124 0.000 0.446 294 H N 0.344 119.469 119.070 0.092 0.000 2.307 294 H HA -0.216 4.376 4.556 0.059 0.000 0.303 294 H C 2.273 177.653 175.328 0.087 0.000 1.073 294 H CA 3.149 59.245 56.048 0.079 0.000 1.338 294 H CB 0.860 30.668 29.762 0.077 0.000 1.389 294 H HN -0.265 8.059 8.280 0.282 0.125 0.503 295 L N -2.783 118.468 121.223 0.047 0.000 2.109 295 L HA -0.183 4.000 4.340 -0.260 0.000 0.207 295 L C 1.709 178.617 176.870 0.063 0.000 1.086 295 L CA 3.401 58.216 54.840 -0.041 0.000 0.760 295 L CB -0.388 41.757 42.059 0.144 0.000 0.910 295 L HN -0.161 8.190 8.230 0.202 0.000 0.437 296 C N -0.766 118.670 119.300 0.227 0.000 2.413 296 C HA -0.389 4.430 4.460 0.598 0.000 0.277 296 C C 2.182 177.308 174.990 0.228 0.000 1.265 296 C CA 4.305 63.519 59.018 0.327 0.000 1.752 296 C CB -2.417 25.454 27.740 0.219 0.000 1.998 296 C HN 0.488 8.740 8.230 0.210 0.103 0.489 297 E N 0.500 120.772 120.200 0.119 0.000 2.072 297 E HA -0.284 4.124 4.350 0.097 0.000 0.191 297 E C 1.696 178.306 176.600 0.018 0.000 0.985 297 E CA 2.520 58.966 56.400 0.077 0.000 0.801 297 E CB -0.721 29.027 29.700 0.080 0.000 0.750 297 E HN -0.512 7.801 8.360 0.110 0.113 0.452 298 M N -0.758 118.783 119.600 -0.098 0.000 2.108 298 M HA -0.373 3.988 4.480 -0.198 0.000 0.261 298 M C 2.119 178.332 176.300 -0.145 0.000 1.066 298 M CA 3.676 58.840 55.300 -0.227 0.000 1.107 298 M CB -0.643 31.701 32.600 -0.427 0.000 1.356 298 M HN -0.700 7.420 8.290 -0.129 0.093 0.406 299 Y N -1.084 119.280 120.300 0.106 0.000 2.128 299 Y HA -0.235 4.585 4.550 0.450 0.000 0.284 299 Y C 2.651 178.626 175.900 0.124 0.000 1.154 299 Y CA 2.758 60.996 58.100 0.230 0.000 1.149 299 Y CB -0.553 38.031 38.460 0.207 0.000 0.976 299 Y HN -0.321 7.887 8.280 0.023 0.085 0.505 300 R N -2.246 118.398 120.500 0.241 0.000 2.105 300 R HA -0.305 4.121 4.340 0.143 0.000 0.239 300 R C 2.579 178.933 176.300 0.090 0.000 1.135 300 R CA 2.953 59.138 56.100 0.141 0.000 0.967 300 R CB 0.014 30.375 30.300 0.103 0.000 0.861 300 R HN -0.612 7.805 8.270 0.246 0.000 0.442 301 R N -3.325 117.204 120.500 0.048 0.000 2.148 301 R HA -0.166 4.183 4.340 0.015 0.000 0.223 301 R C 0.869 177.170 176.300 0.001 0.000 1.088 301 R CA 2.241 58.344 56.100 0.004 0.000 0.985 301 R CB 0.177 30.451 30.300 -0.044 0.000 0.880 301 R HN -0.531 7.652 8.270 0.041 0.112 0.451 302 S N -2.802 112.908 115.700 0.017 0.000 2.660 302 S HA -0.081 4.378 4.470 -0.019 0.000 0.223 302 S C -0.005 174.669 174.600 0.123 0.000 0.963 302 S CA 0.634 58.863 58.200 0.047 0.000 0.932 302 S CB 0.048 63.308 63.200 0.101 0.000 0.775 302 S HN -0.257 7.944 8.310 0.038 0.133 0.531 303 I N 3.490 124.121 120.570 0.102 0.000 2.347 303 I HA 0.321 4.552 4.170 0.101 0.000 0.283 303 I C -2.174 173.977 176.117 0.057 0.000 1.058 303 I CA -3.481 57.874 61.300 0.090 0.000 1.202 303 I CB -0.059 37.996 38.000 0.091 0.000 1.386 303 I HN -0.701 7.343 8.210 0.085 0.217 0.475 304 P HA 0.039 4.475 4.420 0.028 0.000 0.270 304 P C -1.035 176.283 177.300 0.030 0.000 1.242 304 P CA -0.286 62.835 63.100 0.034 0.000 0.768 304 P CB -0.071 31.648 31.700 0.032 0.000 0.820 305 R N 3.192 123.707 120.500 0.025 0.000 2.637 305 R HA 0.242 4.596 4.340 0.022 0.000 0.291 305 R C -0.475 175.835 176.300 0.017 0.000 0.963 305 R CA -1.039 55.074 56.100 0.022 0.000 0.901 305 R CB 1.294 31.607 30.300 0.023 0.000 1.160 305 R HN 0.171 8.455 8.270 0.024 0.000 0.457 306 E N 1.699 121.907 120.200 0.015 0.000 2.416 306 E HA 0.009 4.366 4.350 0.012 0.000 0.254 306 E C 0.624 177.230 176.600 0.011 0.000 1.241 306 E CA 0.010 56.417 56.400 0.012 0.000 0.969 306 E CB 0.242 29.948 29.700 0.011 0.000 0.999 306 E HN 0.212 8.581 8.360 0.015 0.000 0.481 307 V N 0.000 119.920 119.914 0.009 0.000 2.409 307 V HA 0.000 4.125 4.120 0.008 0.000 0.244 307 V CA 0.000 62.305 62.300 0.009 0.000 1.235 307 V CB 0.000 31.829 31.823 0.010 0.000 1.184 307 V HN 0.000 8.195 8.190 0.009 0.000 0.556