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 3ixs_1_I DATA FIRST_RESID 224 DATA SEQUENCE SEIELVFRPH PTLMEXXXXA QTRYIKTSGN ATVDHLSKYL AVRLALEELR DATA SEQUENCE XXXXXXXXXX DTASEKQYTI YIATASGQFT VLDGSFSLEL VSEKYWKVNK DATA SEQUENCE PMELYYAPT 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 224 S HA 0.000 4.470 4.470 0.000 0.000 0.327 224 S C 0.000 174.576 174.600 -0.039 0.000 1.055 224 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 224 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 225 E N 1.748 121.926 120.200 -0.037 0.000 2.175 225 E HA 0.620 4.969 4.350 -0.001 0.000 0.278 225 E C -0.930 175.640 176.600 -0.050 0.000 0.969 225 E CA -0.711 55.661 56.400 -0.047 0.000 0.796 225 E CB 2.203 31.878 29.700 -0.041 0.000 1.104 225 E HN 0.649 9.009 8.360 0.000 0.000 0.395 226 I N 2.012 122.540 120.570 -0.070 0.000 2.509 226 I HA 0.246 4.415 4.170 -0.001 0.000 0.293 226 I C -0.751 175.307 176.117 -0.098 0.000 1.020 226 I CA -0.521 60.731 61.300 -0.080 0.000 1.088 226 I CB 1.202 39.144 38.000 -0.096 0.000 1.267 226 I HN 0.473 8.683 8.210 0.000 0.000 0.430 227 E N 7.332 127.480 120.200 -0.087 0.000 2.191 227 E HA 0.587 4.936 4.350 -0.001 0.000 0.274 227 E C -1.495 175.026 176.600 -0.132 0.000 0.948 227 E CA -0.775 55.573 56.400 -0.087 0.000 0.802 227 E CB 2.648 32.324 29.700 -0.040 0.000 1.137 227 E HN 0.467 8.827 8.360 0.000 0.000 0.397 228 L N -1.663 119.472 121.223 -0.146 0.000 2.465 228 L HA 0.587 4.926 4.340 -0.001 0.000 0.257 228 L C -1.182 175.606 176.870 -0.136 0.000 0.988 228 L CA -1.133 53.580 54.840 -0.212 0.000 0.827 228 L CB 1.316 43.171 42.059 -0.340 0.000 1.397 228 L HN 0.174 8.404 8.230 0.000 0.000 0.410 229 V N 1.585 121.407 119.914 -0.154 0.000 2.370 229 V HA 0.478 4.597 4.120 -0.001 0.000 0.279 229 V C -0.832 175.191 176.094 -0.118 0.000 1.029 229 V CA -0.074 62.155 62.300 -0.118 0.000 0.870 229 V CB 1.062 32.847 31.823 -0.063 0.000 0.984 229 V HN 0.642 8.832 8.190 0.000 0.000 0.451 230 F N 6.009 125.795 119.950 -0.272 0.000 2.366 230 F HA 0.602 5.128 4.527 -0.001 0.000 0.366 230 F C 0.341 176.094 175.800 -0.079 0.000 1.096 230 F CA -1.234 56.678 58.000 -0.146 0.000 1.060 230 F CB 0.888 39.854 39.000 -0.056 0.000 1.282 230 F HN 0.455 8.755 8.300 0.000 0.000 0.450 231 R N 5.161 125.631 120.500 -0.050 0.000 2.668 231 R HA 0.481 4.820 4.340 -0.001 0.000 0.279 231 R C -2.590 173.510 176.300 -0.334 0.000 0.976 231 R CA -1.947 54.047 56.100 -0.177 0.000 0.978 231 R CB 1.248 31.399 30.300 -0.248 0.000 1.133 231 R HN 0.292 8.562 8.270 0.000 0.000 0.484 232 P HA -0.065 4.355 4.420 0.000 0.000 0.271 232 P C -0.702 176.464 177.300 -0.222 0.000 1.216 232 P CA 0.025 62.663 63.100 -0.770 0.000 0.771 232 P CB 0.356 31.804 31.700 -0.420 0.000 0.864 233 H N 6.517 125.417 119.070 -0.283 0.000 3.167 233 H HA -0.042 4.513 4.556 -0.001 0.000 0.306 233 H C -1.111 174.064 175.328 -0.255 0.000 0.965 233 H CA -0.696 55.205 56.048 -0.246 0.000 1.408 233 H CB 0.421 29.923 29.762 -0.435 0.000 1.406 233 H HN 0.314 8.594 8.280 0.000 0.000 0.576 234 P HA -0.123 4.297 4.420 0.000 0.000 0.221 234 P C 1.021 178.244 177.300 -0.129 0.000 1.145 234 P CA 1.756 64.719 63.100 -0.227 0.000 0.795 234 P CB 0.309 31.825 31.700 -0.308 0.000 0.775 235 T N -4.939 109.605 114.554 -0.017 0.000 2.964 235 T HA 0.192 4.541 4.350 -0.001 0.000 0.250 235 T C 1.799 176.468 174.700 -0.052 0.000 0.982 235 T CA -0.142 61.940 62.100 -0.030 0.000 0.959 235 T CB -0.855 67.969 68.868 -0.073 0.000 1.141 235 T HN -0.034 8.206 8.240 0.000 0.000 0.494 236 L N 1.302 122.480 121.223 -0.075 0.000 2.376 236 L HA 0.392 4.732 4.340 -0.001 0.000 0.219 236 L C 0.900 177.706 176.870 -0.107 0.000 1.133 236 L CA 0.566 55.275 54.840 -0.219 0.000 0.816 236 L CB -0.173 41.599 42.059 -0.478 0.000 0.933 236 L HN 0.528 8.758 8.230 0.000 0.000 0.449 237 M N -1.011 118.551 119.600 -0.065 0.000 2.255 237 M HA 0.388 4.867 4.480 -0.001 0.000 0.275 237 M C -0.866 175.408 176.300 -0.042 0.000 1.050 237 M CA -0.663 54.609 55.300 -0.047 0.000 0.978 237 M CB 2.281 34.858 32.600 -0.038 0.000 1.761 237 M HN -0.169 8.120 8.290 0.000 0.000 0.479 244 Q N -0.100 119.752 119.800 0.087 0.000 2.387 244 Q HA 0.661 5.000 4.340 -0.001 0.000 0.273 244 Q C -0.337 175.692 176.000 0.048 0.000 1.089 244 Q CA -0.406 55.428 55.803 0.052 0.000 0.824 244 Q CB 2.102 30.862 28.738 0.037 0.000 1.367 244 Q HN 1.002 9.272 8.270 0.000 0.000 0.443 245 T N 2.149 116.693 114.554 -0.017 0.000 2.832 245 T HA 0.354 4.703 4.350 -0.001 0.000 0.296 245 T C -0.662 173.886 174.700 -0.254 0.000 0.968 245 T CA -0.537 61.485 62.100 -0.131 0.000 1.107 245 T CB 0.274 69.028 68.868 -0.189 0.000 0.916 245 T HN 0.406 8.646 8.240 0.000 0.000 0.517 246 R N 3.979 124.335 120.500 -0.239 0.000 2.532 246 R HA 0.345 4.684 4.340 -0.001 0.000 0.295 246 R C -1.293 174.776 176.300 -0.385 0.000 0.968 246 R CA -0.581 55.418 56.100 -0.168 0.000 0.916 246 R CB 0.872 31.243 30.300 0.120 0.000 1.124 246 R HN 0.678 8.948 8.270 0.000 0.000 0.463 247 Y N 1.812 122.166 120.300 0.090 0.000 2.334 247 Y HA 0.511 5.061 4.550 -0.001 0.000 0.336 247 Y C 0.338 176.238 175.900 0.001 0.000 0.960 247 Y CA -0.524 57.596 58.100 0.035 0.000 1.164 247 Y CB 1.317 39.790 38.460 0.022 0.000 1.155 247 Y HN 0.351 8.631 8.280 0.000 0.000 0.478 248 I N 3.532 124.133 120.570 0.051 0.000 2.608 248 I HA 0.447 4.617 4.170 -0.001 0.000 0.295 248 I C -0.789 175.273 176.117 -0.092 0.000 1.049 248 I CA -1.027 60.231 61.300 -0.070 0.000 1.063 248 I CB 2.415 40.286 38.000 -0.216 0.000 1.248 248 I HN 0.438 8.648 8.210 0.000 0.000 0.424 249 K N 3.788 124.127 120.400 -0.100 0.000 2.397 249 K HA 0.740 5.059 4.320 -0.001 0.000 0.253 249 K C -1.129 175.398 176.600 -0.123 0.000 0.932 249 K CA -0.239 55.991 56.287 -0.095 0.000 0.795 249 K CB 2.206 34.674 32.500 -0.054 0.000 1.159 249 K HN 0.699 8.949 8.250 0.000 0.000 0.424 250 T N 0.445 114.921 114.554 -0.129 0.000 2.665 250 T HA 0.340 4.690 4.350 -0.001 0.000 0.303 250 T C -1.233 173.398 174.700 -0.115 0.000 1.334 250 T CA -0.572 61.449 62.100 -0.133 0.000 1.011 250 T CB 0.858 69.618 68.868 -0.181 0.000 1.573 250 T HN 0.677 8.917 8.240 0.000 0.000 0.492 251 S N -0.098 115.531 115.700 -0.117 0.000 2.632 251 S HA 0.511 4.981 4.470 -0.001 0.000 0.271 251 S C 1.573 176.108 174.600 -0.109 0.000 1.260 251 S CA -0.017 58.123 58.200 -0.101 0.000 1.010 251 S CB 0.929 64.072 63.200 -0.095 0.000 0.965 251 S HN 1.119 9.429 8.310 0.000 0.000 0.534 252 G N 1.307 110.057 108.800 -0.083 0.000 2.443 252 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.219 252 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.219 252 G C 1.231 176.086 174.900 -0.074 0.000 1.131 252 G CA 0.598 45.655 45.100 -0.072 0.000 0.775 252 G HN 0.873 9.163 8.290 0.000 0.000 0.547 253 N N 1.295 119.943 118.700 -0.087 0.000 2.515 253 N HA 0.174 4.913 4.740 -0.001 0.000 0.185 253 N C 1.040 176.457 175.510 -0.155 0.000 1.109 253 N CA 0.560 53.557 53.050 -0.088 0.000 0.903 253 N CB -0.272 38.169 38.487 -0.077 0.000 0.969 253 N HN 0.235 8.615 8.380 0.000 0.000 0.450 254 A N 1.130 123.818 122.820 -0.219 0.000 2.531 254 A HA 0.348 4.667 4.320 -0.001 0.000 0.236 254 A C 0.800 178.310 177.584 -0.122 0.000 1.062 254 A CA 0.184 52.012 52.037 -0.349 0.000 0.760 254 A CB -0.149 18.687 19.000 -0.272 0.000 0.995 254 A HN 0.532 8.682 8.150 0.000 0.000 0.501 255 T N -0.982 113.618 114.554 0.077 0.000 2.948 255 T HA 0.433 4.782 4.350 -0.001 0.000 0.285 255 T C 1.064 175.864 174.700 0.167 0.000 1.019 255 T CA -0.130 62.092 62.100 0.203 0.000 1.013 255 T CB 0.941 69.982 68.868 0.288 0.000 1.117 255 T HN 0.454 8.694 8.240 0.000 0.000 0.533 256 V N 1.071 121.054 119.914 0.115 0.000 2.469 256 V HA -0.144 3.975 4.120 -0.001 0.000 0.251 256 V C 2.419 178.559 176.094 0.077 0.000 1.064 256 V CA 2.039 64.378 62.300 0.065 0.000 1.066 256 V CB -0.901 30.941 31.823 0.031 0.000 0.667 256 V HN 0.861 9.051 8.190 0.000 0.000 0.461 257 D N -0.722 119.717 120.400 0.066 0.000 2.144 257 D HA -0.162 4.477 4.640 -0.001 0.000 0.199 257 D C 2.074 178.366 176.300 -0.012 0.000 0.984 257 D CA 1.467 55.469 54.000 0.004 0.000 0.834 257 D CB -0.241 40.521 40.800 -0.063 0.000 0.955 257 D HN 0.599 8.969 8.370 0.000 0.000 0.465 258 H N -0.113 118.976 119.070 0.031 0.000 2.357 258 H HA 0.046 4.602 4.556 -0.001 0.000 0.301 258 H C 2.208 177.575 175.328 0.065 0.000 1.082 258 H CA 0.705 56.773 56.048 0.034 0.000 1.342 258 H CB -0.144 29.618 29.762 0.000 0.000 1.389 258 H HN 0.086 8.366 8.280 0.000 0.000 0.511 259 L N -0.693 120.627 121.223 0.162 0.000 2.093 259 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 259 L C 2.596 179.635 176.870 0.281 0.000 1.085 259 L CA 1.335 56.275 54.840 0.166 0.000 0.755 259 L CB -0.431 41.627 42.059 -0.002 0.000 0.904 259 L HN 0.289 8.519 8.230 0.000 0.000 0.435 260 S N 0.111 115.928 115.700 0.195 0.000 2.368 260 S HA -0.246 4.224 4.470 -0.001 0.000 0.224 260 S C 2.089 176.759 174.600 0.118 0.000 1.029 260 S CA 1.632 59.935 58.200 0.171 0.000 0.988 260 S CB -0.037 63.267 63.200 0.173 0.000 0.838 260 S HN 0.320 8.630 8.310 0.000 0.000 0.462 261 K N -0.541 119.920 120.400 0.102 0.000 2.057 261 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 261 K C 2.089 178.726 176.600 0.061 0.000 1.049 261 K CA 1.681 58.008 56.287 0.067 0.000 0.931 261 K CB -0.583 31.935 32.500 0.030 0.000 0.714 261 K HN 0.582 8.832 8.250 0.000 0.000 0.440 262 Y N 1.430 121.725 120.300 -0.009 0.000 2.081 262 Y HA -0.281 4.268 4.550 -0.001 0.000 0.280 262 Y C 1.650 177.482 175.900 -0.114 0.000 1.163 262 Y CA 1.890 59.972 58.100 -0.029 0.000 1.135 262 Y CB -0.386 38.077 38.460 0.005 0.000 0.970 262 Y HN 0.032 8.312 8.280 0.000 0.000 0.498 263 L N 0.105 121.097 121.223 -0.385 0.000 2.046 263 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 263 L C 2.884 179.388 176.870 -0.610 0.000 1.077 263 L CA 1.244 55.608 54.840 -0.793 0.000 0.747 263 L CB -1.037 40.342 42.059 -1.133 0.000 0.896 263 L HN 0.430 8.660 8.230 0.000 0.000 0.432 264 A N -0.535 122.119 122.820 -0.277 0.000 1.940 264 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 264 A C 2.274 179.817 177.584 -0.069 0.000 1.176 264 A CA 1.943 53.994 52.037 0.023 0.000 0.631 264 A CB -0.678 18.402 19.000 0.135 0.000 0.814 264 A HN 0.232 8.382 8.150 0.000 0.000 0.446 265 V N -0.651 119.180 119.914 -0.139 0.000 2.379 265 V HA -0.108 4.011 4.120 -0.001 0.000 0.243 265 V C 2.577 178.556 176.094 -0.192 0.000 1.035 265 V CA 1.971 64.197 62.300 -0.124 0.000 1.035 265 V CB -0.718 31.054 31.823 -0.085 0.000 0.673 265 V HN 0.520 8.710 8.190 0.000 0.000 0.457 266 R N 0.311 120.592 120.500 -0.365 0.000 2.120 266 R HA -0.016 4.323 4.340 -0.001 0.000 0.234 266 R C 1.963 178.095 176.300 -0.280 0.000 1.123 266 R CA 1.558 57.426 56.100 -0.386 0.000 0.975 266 R CB -0.666 29.193 30.300 -0.736 0.000 0.866 266 R HN 0.487 8.757 8.270 0.000 0.000 0.446 267 L N -1.027 120.021 121.223 -0.291 0.000 2.162 267 L HA 0.116 4.455 4.340 -0.001 0.000 0.205 267 L C 2.251 179.075 176.870 -0.077 0.000 1.086 267 L CA 0.939 55.674 54.840 -0.175 0.000 0.778 267 L CB -0.460 41.494 42.059 -0.175 0.000 0.928 267 L HN 0.226 8.456 8.230 0.000 0.000 0.446 268 A N -0.169 122.613 122.820 -0.064 0.000 1.968 268 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 268 A C 2.078 179.641 177.584 -0.035 0.000 1.169 268 A CA 1.122 53.143 52.037 -0.028 0.000 0.638 268 A CB -0.319 18.672 19.000 -0.016 0.000 0.812 268 A HN 0.241 8.391 8.150 0.000 0.000 0.446 269 L N -0.106 121.084 121.223 -0.055 0.000 2.109 269 L HA -0.081 4.258 4.340 -0.001 0.000 0.207 269 L C 2.291 179.140 176.870 -0.035 0.000 1.086 269 L CA 1.827 56.641 54.840 -0.043 0.000 0.760 269 L CB -0.758 41.270 42.059 -0.052 0.000 0.910 269 L HN 0.463 8.693 8.230 0.000 0.000 0.437 270 E N -0.996 119.177 120.200 -0.044 0.000 2.112 270 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 270 E C 1.949 178.538 176.600 -0.017 0.000 0.979 270 E CA 0.535 56.917 56.400 -0.031 0.000 0.814 270 E CB 0.100 29.776 29.700 -0.039 0.000 0.762 270 E HN 0.390 8.750 8.360 0.000 0.000 0.460 271 E N 0.818 121.009 120.200 -0.016 0.000 2.107 271 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 271 E C 2.243 178.839 176.600 -0.006 0.000 0.982 271 E CA 0.550 56.947 56.400 -0.006 0.000 0.809 271 E CB -0.097 29.604 29.700 0.000 0.000 0.756 271 E HN 0.298 8.658 8.360 0.000 0.000 0.459 272 L N 0.797 122.015 121.223 -0.009 0.000 2.083 272 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 272 L C 1.720 178.586 176.870 -0.006 0.000 1.083 272 L CA 1.071 55.907 54.840 -0.007 0.000 0.752 272 L CB -0.215 41.839 42.059 -0.009 0.000 0.899 272 L HN 0.083 8.313 8.230 0.000 0.000 0.433 285 T N -3.552 111.000 114.554 -0.003 0.000 3.328 285 T HA 0.395 4.744 4.350 -0.001 0.000 0.297 285 T C 0.879 175.579 174.700 0.000 0.000 0.882 285 T CA 0.301 62.399 62.100 -0.003 0.000 0.906 285 T CB 0.247 69.112 68.868 -0.005 0.000 1.210 285 T HN 0.208 8.448 8.240 0.000 0.000 0.631 286 A N 1.799 124.622 122.820 0.005 0.000 2.608 286 A HA 0.417 4.737 4.320 -0.001 0.000 0.246 286 A C 0.622 178.217 177.584 0.019 0.000 0.998 286 A CA 0.676 52.723 52.037 0.017 0.000 0.796 286 A CB -0.301 18.709 19.000 0.017 0.000 0.895 286 A HN 0.666 8.816 8.150 0.000 0.000 0.508 287 S N 0.537 116.254 115.700 0.028 0.000 2.593 287 S HA 0.412 4.881 4.470 -0.001 0.000 0.297 287 S C 1.136 175.763 174.600 0.044 0.000 1.112 287 S CA 0.010 58.222 58.200 0.020 0.000 1.043 287 S CB 0.910 64.112 63.200 0.004 0.000 1.054 287 S HN 0.815 9.125 8.310 0.000 0.000 0.516 288 E N 1.980 122.192 120.200 0.019 0.000 2.502 288 E HA -0.019 4.330 4.350 -0.001 0.000 0.194 288 E C 0.436 177.058 176.600 0.036 0.000 1.062 288 E CA 0.337 56.752 56.400 0.025 0.000 0.867 288 E CB -0.218 29.462 29.700 -0.033 0.000 0.888 288 E HN 0.673 9.033 8.360 0.000 0.000 0.510 289 K N 0.519 120.933 120.400 0.024 0.000 2.726 289 K HA 0.184 4.504 4.320 -0.001 0.000 0.209 289 K C 1.134 177.735 176.600 0.001 0.000 1.082 289 K CA -0.319 55.974 56.287 0.011 0.000 1.081 289 K CB 0.662 33.154 32.500 -0.015 0.000 0.830 289 K HN -0.060 8.190 8.250 0.000 0.000 0.470 290 Q N 0.131 119.952 119.800 0.034 0.000 2.396 290 Q HA 0.152 4.491 4.340 -0.001 0.000 0.209 290 Q C -0.870 174.975 176.000 -0.259 0.000 0.906 290 Q CA 0.300 56.054 55.803 -0.082 0.000 0.927 290 Q CB 0.415 29.136 28.738 -0.028 0.000 1.069 290 Q HN 0.414 8.684 8.270 0.000 0.000 0.523 291 Y N -0.261 120.052 120.300 0.022 0.000 2.442 291 Y HA 0.302 4.852 4.550 -0.001 0.000 0.344 291 Y C -0.294 175.641 175.900 0.058 0.000 0.976 291 Y CA -1.131 57.008 58.100 0.063 0.000 1.040 291 Y CB 1.981 40.484 38.460 0.072 0.000 1.228 291 Y HN -0.130 8.150 8.280 0.000 0.000 0.451 292 T N 0.872 115.542 114.554 0.193 0.000 2.837 292 T HA 0.762 5.111 4.350 -0.001 0.000 0.285 292 T C -0.636 174.087 174.700 0.038 0.000 0.984 292 T CA -0.477 61.630 62.100 0.011 0.000 1.049 292 T CB 0.647 69.436 68.868 -0.133 0.000 0.947 292 T HN 0.331 8.571 8.240 0.000 0.000 0.472 293 I N 2.891 123.411 120.570 -0.083 0.000 2.474 293 I HA 0.501 4.670 4.170 -0.001 0.000 0.294 293 I C -0.961 175.117 176.117 -0.066 0.000 1.005 293 I CA -0.844 60.542 61.300 0.144 0.000 1.113 293 I CB 1.532 39.688 38.000 0.260 0.000 1.289 293 I HN 0.649 8.859 8.210 0.000 0.000 0.436 294 Y N 5.464 125.983 120.300 0.364 0.000 2.524 294 Y HA 0.707 5.256 4.550 -0.002 0.000 0.344 294 Y C -0.320 175.773 175.900 0.323 0.000 1.012 294 Y CA -0.955 57.350 58.100 0.342 0.000 1.068 294 Y CB 1.801 40.575 38.460 0.523 0.000 1.249 294 Y HN 0.360 8.640 8.280 0.000 0.000 0.468 295 I N 1.391 122.162 120.570 0.336 0.000 2.689 295 I HA 0.818 4.987 4.170 -0.001 0.000 0.299 295 I C -0.858 175.304 176.117 0.075 0.000 1.059 295 I CA -0.968 60.480 61.300 0.246 0.000 1.055 295 I CB 1.501 39.600 38.000 0.165 0.000 1.243 295 I HN 0.807 9.017 8.210 0.000 0.000 0.425 296 A N 4.182 126.967 122.820 -0.059 0.000 2.327 296 A HA 0.576 4.895 4.320 -0.001 0.000 0.283 296 A C 0.151 177.716 177.584 -0.032 0.000 1.127 296 A CA -0.195 51.623 52.037 -0.366 0.000 0.810 296 A CB 0.445 19.092 19.000 -0.588 0.000 1.066 296 A HN 0.746 8.896 8.150 0.000 0.000 0.492 297 T N -0.787 113.742 114.554 -0.041 0.000 2.849 297 T HA 0.491 4.841 4.350 -0.001 0.000 0.284 297 T C 1.303 175.996 174.700 -0.011 0.000 1.004 297 T CA -0.014 62.109 62.100 0.039 0.000 1.021 297 T CB 1.174 70.081 68.868 0.064 0.000 1.013 297 T HN 1.218 9.458 8.240 0.000 0.000 0.527 298 A N 1.002 123.811 122.820 -0.018 0.000 2.076 298 A HA -0.001 4.319 4.320 -0.001 0.000 0.220 298 A C 2.385 179.952 177.584 -0.028 0.000 1.160 298 A CA 1.574 53.581 52.037 -0.049 0.000 0.653 298 A CB -1.154 17.807 19.000 -0.065 0.000 0.801 298 A HN 0.794 8.944 8.150 0.000 0.000 0.455 299 S N -1.756 113.938 115.700 -0.009 0.000 2.593 299 S HA 0.360 4.829 4.470 -0.001 0.000 0.217 299 S C 1.284 175.889 174.600 0.009 0.000 0.966 299 S CA 0.737 58.938 58.200 0.003 0.000 0.914 299 S CB 0.111 63.321 63.200 0.016 0.000 0.776 299 S HN 1.634 9.944 8.310 0.000 0.000 0.523 300 G N 1.455 110.249 108.800 -0.010 0.000 2.140 300 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.211 300 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.211 300 G C -0.229 174.693 174.900 0.037 0.000 1.013 300 G CA -0.126 44.969 45.100 -0.008 0.000 0.705 300 G HN 0.444 8.734 8.290 0.000 0.000 0.508 301 Q N -0.443 119.373 119.800 0.026 0.000 2.245 301 Q HA 0.749 5.088 4.340 -0.001 0.000 0.256 301 Q C -0.479 175.564 176.000 0.071 0.000 0.942 301 Q CA -0.915 54.961 55.803 0.121 0.000 0.896 301 Q CB 0.596 29.403 28.738 0.116 0.000 1.272 301 Q HN 0.183 8.453 8.270 0.000 0.000 0.442 302 F N 1.719 121.708 119.950 0.065 0.000 2.411 302 F HA 0.373 4.899 4.527 -0.001 0.000 0.355 302 F C 0.224 176.154 175.800 0.217 0.000 1.117 302 F CA -0.425 57.648 58.000 0.122 0.000 1.139 302 F CB 1.569 40.606 39.000 0.062 0.000 1.120 302 F HN 0.294 8.594 8.300 0.000 0.000 0.493 303 T N 3.823 118.565 114.554 0.312 0.000 2.771 303 T HA 0.354 4.703 4.350 -0.001 0.000 0.281 303 T C -0.097 174.716 174.700 0.189 0.000 0.982 303 T CA -0.608 61.629 62.100 0.228 0.000 0.978 303 T CB 1.340 70.300 68.868 0.153 0.000 0.930 303 T HN 0.155 8.395 8.240 0.000 0.000 0.447 304 V N 5.062 125.035 119.914 0.099 0.000 2.637 304 V HA 0.227 4.346 4.120 -0.001 0.000 0.296 304 V C 0.234 176.231 176.094 -0.162 0.000 1.046 304 V CA -0.311 61.906 62.300 -0.138 0.000 1.066 304 V CB 0.428 32.143 31.823 -0.179 0.000 0.968 304 V HN 0.672 8.862 8.190 0.000 0.000 0.483 305 L N 3.597 124.688 121.223 -0.219 0.000 2.309 305 L HA 0.450 4.789 4.340 -0.001 0.000 0.282 305 L C 0.091 176.728 176.870 -0.388 0.000 1.036 305 L CA -0.580 54.096 54.840 -0.273 0.000 0.806 305 L CB 1.401 43.366 42.059 -0.156 0.000 1.220 305 L HN 0.582 8.812 8.230 0.000 0.000 0.429 306 D N 1.407 121.344 120.400 -0.770 0.000 2.424 306 D HA 0.103 4.742 4.640 -0.001 0.000 0.244 306 D C 1.271 177.284 176.300 -0.479 0.000 1.134 306 D CA 0.616 54.178 54.000 -0.730 0.000 0.881 306 D CB 1.665 41.818 40.800 -1.079 0.000 1.191 306 D HN 0.638 9.008 8.370 0.000 0.000 0.445 307 G N 1.623 110.281 108.800 -0.236 0.000 2.462 307 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.220 307 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.220 307 G C 1.461 176.348 174.900 -0.022 0.000 1.121 307 G CA 1.045 46.088 45.100 -0.095 0.000 0.758 307 G HN 0.558 8.848 8.290 0.000 0.000 0.559 308 S N -0.266 115.415 115.700 -0.031 0.000 2.515 308 S HA 0.181 4.650 4.470 -0.001 0.000 0.231 308 S C 0.649 175.423 174.600 0.290 0.000 0.987 308 S CA -0.318 57.948 58.200 0.110 0.000 0.936 308 S CB -0.257 63.013 63.200 0.116 0.000 0.766 308 S HN -0.012 8.298 8.310 0.000 0.000 0.528 309 F N 4.294 124.267 119.950 0.039 0.000 2.543 309 F HA 0.375 4.901 4.527 -0.001 0.000 0.375 309 F C 1.349 177.171 175.800 0.036 0.000 1.075 309 F CA -1.550 56.477 58.000 0.044 0.000 1.225 309 F CB 0.029 39.052 39.000 0.039 0.000 1.099 309 F HN 0.243 8.543 8.300 0.000 0.000 0.561 310 S N 4.328 120.134 115.700 0.176 0.000 2.585 310 S HA 0.271 4.740 4.470 -0.001 0.000 0.273 310 S C 1.195 175.826 174.600 0.052 0.000 1.339 310 S CA -0.797 57.450 58.200 0.079 0.000 1.028 310 S CB 0.799 64.016 63.200 0.028 0.000 0.906 310 S HN 0.596 8.906 8.310 0.000 0.000 0.528 311 L N 0.482 121.705 121.223 0.001 0.000 2.201 311 L HA -0.037 4.302 4.340 -0.001 0.000 0.212 311 L C 2.825 179.684 176.870 -0.017 0.000 1.105 311 L CA 1.437 56.259 54.840 -0.030 0.000 0.775 311 L CB -0.680 41.324 42.059 -0.092 0.000 0.913 311 L HN 0.786 9.016 8.230 0.000 0.000 0.440 312 E N 0.983 121.171 120.200 -0.019 0.000 2.051 312 E HA -0.250 4.099 4.350 -0.001 0.000 0.192 312 E C 2.018 178.619 176.600 0.001 0.000 0.991 312 E CA 1.279 57.673 56.400 -0.011 0.000 0.799 312 E CB -0.238 29.450 29.700 -0.019 0.000 0.748 312 E HN 0.258 8.618 8.360 0.000 0.000 0.449 313 L N -0.358 120.856 121.223 -0.014 0.000 2.046 313 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 313 L C 2.210 179.090 176.870 0.017 0.000 1.077 313 L CA 1.398 56.208 54.840 -0.049 0.000 0.747 313 L CB -0.512 41.461 42.059 -0.143 0.000 0.896 313 L HN 0.098 8.328 8.230 0.000 0.000 0.432 314 V N -1.110 118.855 119.914 0.085 0.000 2.343 314 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 314 V C 2.751 178.991 176.094 0.243 0.000 1.051 314 V CA 1.846 64.286 62.300 0.233 0.000 1.036 314 V CB -0.792 31.119 31.823 0.147 0.000 0.654 314 V HN 0.624 8.814 8.190 0.000 0.000 0.451 315 S N -0.709 115.076 115.700 0.141 0.000 2.382 315 S HA -0.204 4.265 4.470 -0.001 0.000 0.228 315 S C 1.943 176.652 174.600 0.182 0.000 1.027 315 S CA 1.751 60.061 58.200 0.183 0.000 0.991 315 S CB -0.175 63.086 63.200 0.102 0.000 0.823 315 S HN 0.737 9.047 8.310 0.000 0.000 0.469 316 E N -0.266 119.989 120.200 0.092 0.000 2.170 316 E HA 0.022 4.371 4.350 -0.001 0.000 0.191 316 E C 1.894 178.489 176.600 -0.009 0.000 0.981 316 E CA 0.558 56.979 56.400 0.035 0.000 0.830 316 E CB 0.085 29.782 29.700 -0.005 0.000 0.775 316 E HN 0.272 8.632 8.360 0.000 0.000 0.470 317 K N -0.385 119.996 120.400 -0.031 0.000 2.308 317 K HA 0.069 4.388 4.320 -0.001 0.000 0.197 317 K C 1.174 177.561 176.600 -0.356 0.000 1.049 317 K CA 0.713 56.861 56.287 -0.231 0.000 0.991 317 K CB 0.381 32.661 32.500 -0.366 0.000 0.836 317 K HN 0.198 8.448 8.250 0.000 0.000 0.500 318 Y N -2.117 118.234 120.300 0.086 0.000 2.664 318 Y HA 0.087 4.636 4.550 -0.002 0.000 0.278 318 Y C 2.207 178.227 175.900 0.201 0.000 1.130 318 Y CA -0.441 57.740 58.100 0.135 0.000 1.260 318 Y CB -0.067 38.496 38.460 0.171 0.000 1.369 318 Y HN 0.052 8.332 8.280 0.000 0.000 0.499 319 W N 2.315 123.710 121.300 0.158 0.000 2.413 319 W HA -0.109 4.550 4.660 -0.002 0.000 0.315 319 W C 0.273 176.817 176.519 0.042 0.000 1.186 319 W CA 1.817 59.214 57.345 0.085 0.000 1.326 319 W CB 0.103 29.599 29.460 0.061 0.000 1.153 319 W HN -0.029 8.151 8.180 0.000 0.000 0.489 320 K N -0.009 120.430 120.400 0.064 0.000 3.129 320 K HA -0.200 4.119 4.320 -0.001 0.000 0.273 320 K C -0.828 175.651 176.600 -0.201 0.000 1.123 320 K CA 0.435 56.680 56.287 -0.070 0.000 0.800 320 K CB -2.064 30.383 32.500 -0.089 0.000 1.238 320 K HN 0.010 8.260 8.250 0.000 0.000 0.492 321 V N 0.424 120.179 119.914 -0.266 0.000 3.012 321 V HA 0.146 4.265 4.120 -0.001 0.000 0.307 321 V C -0.219 175.871 176.094 -0.007 0.000 1.166 321 V CA -1.014 61.122 62.300 -0.273 0.000 0.974 321 V CB 2.019 33.483 31.823 -0.598 0.000 1.040 321 V HN 0.201 8.391 8.190 0.000 0.000 0.428 322 N N 3.371 122.081 118.700 0.018 0.000 3.243 322 N HA 0.253 4.993 4.740 -0.001 0.000 0.310 322 N C -0.467 175.119 175.510 0.127 0.000 1.313 322 N CA 0.282 53.382 53.050 0.082 0.000 1.204 322 N CB -0.284 38.226 38.487 0.039 0.000 1.483 322 N HN 0.593 8.973 8.380 0.000 0.000 0.553 323 K N 0.155 120.713 120.400 0.264 0.000 2.512 323 K HA 0.435 4.754 4.320 -0.001 0.000 0.263 323 K C -2.753 174.058 176.600 0.352 0.000 0.966 323 K CA -2.082 54.377 56.287 0.288 0.000 0.851 323 K CB 1.768 34.444 32.500 0.292 0.000 1.395 323 K HN -0.007 8.243 8.250 0.000 0.000 0.440 324 P HA -0.082 4.338 4.420 0.000 0.000 0.261 324 P C -0.489 176.707 177.300 -0.172 0.000 1.173 324 P CA 0.460 63.569 63.100 0.015 0.000 0.760 324 P CB 0.349 32.061 31.700 0.019 0.000 0.783 325 M N 3.042 122.328 119.600 -0.525 0.000 2.248 325 M HA 0.049 4.529 4.480 -0.001 0.000 0.337 325 M C 0.044 175.726 176.300 -1.029 0.000 1.121 325 M CA 0.843 55.329 55.300 -1.358 0.000 1.155 325 M CB 0.369 32.389 32.600 -0.968 0.000 1.514 325 M HN 0.296 8.586 8.290 0.000 0.000 0.452 326 E N 5.291 124.647 120.200 -1.408 0.000 2.155 326 E HA 0.467 4.816 4.350 -0.001 0.000 0.264 326 E C -1.382 174.953 176.600 -0.442 0.000 0.886 326 E CA -0.391 55.615 56.400 -0.656 0.000 0.752 326 E CB 1.463 30.980 29.700 -0.304 0.000 1.133 326 E HN 0.624 8.984 8.360 0.000 0.000 0.414 327 L N 2.665 123.688 121.223 -0.334 0.000 2.323 327 L HA 0.601 4.940 4.340 -0.001 0.000 0.265 327 L C -0.968 175.918 176.870 0.027 0.000 1.012 327 L CA -1.118 53.696 54.840 -0.044 0.000 0.820 327 L CB 1.124 43.120 42.059 -0.106 0.000 1.334 327 L HN 0.503 8.733 8.230 0.000 0.000 0.427 328 Y N -0.115 120.477 120.300 0.487 0.000 2.536 328 Y HA 0.566 5.116 4.550 -0.001 0.000 0.347 328 Y C -0.575 175.690 175.900 0.609 0.000 1.000 328 Y CA -0.869 57.491 58.100 0.433 0.000 1.051 328 Y CB 1.918 40.572 38.460 0.323 0.000 1.259 328 Y HN 0.403 8.683 8.280 0.000 0.000 0.468 329 Y N -0.545 120.002 120.300 0.412 0.000 2.576 329 Y HA 1.001 5.550 4.550 -0.001 0.000 0.346 329 Y C -1.259 174.866 175.900 0.375 0.000 1.018 329 Y CA -1.847 56.470 58.100 0.361 0.000 1.050 329 Y CB 1.607 40.008 38.460 -0.098 0.000 1.280 329 Y HN 0.742 9.022 8.280 0.000 0.000 0.474 330 A N 1.864 125.043 122.820 0.599 0.000 2.589 330 A HA 0.730 5.049 4.320 -0.001 0.000 0.296 330 A C -3.341 174.449 177.584 0.344 0.000 1.062 330 A CA -2.057 50.207 52.037 0.379 0.000 0.686 330 A CB 1.318 20.432 19.000 0.189 0.000 1.282 330 A HN 0.518 8.668 8.150 0.000 0.000 0.404 331 P HA 0.150 4.570 4.420 0.000 0.000 0.264 331 P C 0.416 177.640 177.300 -0.127 0.000 1.193 331 P CA 0.605 63.575 63.100 -0.216 0.000 0.763 331 P CB 0.638 32.228 31.700 -0.182 0.000 0.810 332 T N 0.000 114.443 114.554 -0.185 0.000 3.816 332 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 332 T CA 0.000 62.043 62.100 -0.095 0.000 1.349 332 T CB 0.000 68.817 68.868 -0.084 0.000 0.612 332 T HN 0.000 8.240 8.240 0.000 0.000 0.658