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 2ksf_1_A DATA FIRST_RESID 396 DATA SEQUENCE MVQIQGSVVA AALSAVITLI AMQWLMAFDA ANLVMLYLLG VVVVALFYGR DATA SEQUENCE WPSVVATVIN VVSFDLFFIA PRGTLAVSDV QYLLTFAVML TVGLVIGNLT DATA SEQUENCE AGVRYQA 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 396 M HA 0.000 4.481 4.480 0.002 0.000 0.227 396 M C 0.000 176.303 176.300 0.005 0.000 1.140 396 M CA 0.000 55.300 55.300 0.000 0.000 0.988 396 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 397 V N 0.861 120.782 119.914 0.011 0.000 2.655 397 V HA 0.374 4.501 4.120 0.012 0.000 0.301 397 V C -1.441 174.667 176.094 0.024 0.000 1.082 397 V CA 0.070 62.382 62.300 0.021 0.000 0.899 397 V CB 1.027 32.873 31.823 0.038 0.000 1.014 397 V HN 0.203 8.398 8.190 0.009 0.000 0.429 398 Q N 3.347 123.154 119.800 0.011 0.000 2.301 398 Q HA 0.276 4.615 4.340 -0.002 0.000 0.267 398 Q C -0.799 175.208 176.000 0.011 0.000 1.035 398 Q CA -0.677 55.126 55.803 -0.000 0.000 0.856 398 Q CB 2.849 31.576 28.738 -0.019 0.000 1.337 398 Q HN 0.028 8.300 8.270 0.003 0.000 0.450 399 I N 3.310 123.877 120.570 -0.004 0.000 2.471 399 I HA -0.112 4.244 4.170 0.088 -0.134 0.294 399 I C -1.193 174.903 176.117 -0.036 0.000 1.123 399 I CA 0.559 61.861 61.300 0.004 0.000 1.336 399 I CB 0.136 38.070 38.000 -0.110 0.000 1.430 399 I HN 0.435 8.626 8.210 -0.032 0.000 0.533 400 Q N 3.381 123.135 119.800 -0.077 0.000 2.401 400 Q HA -0.304 3.854 4.340 -0.303 0.000 0.344 400 Q C -1.697 174.232 176.000 -0.118 0.000 1.395 400 Q CA 0.583 56.283 55.803 -0.172 0.000 0.889 400 Q CB -2.497 26.157 28.738 -0.139 0.000 1.081 400 Q HN 0.206 8.441 8.270 -0.058 0.000 0.325 401 G N 0.225 108.957 108.800 -0.114 0.000 3.340 401 G HA2 0.190 4.117 3.960 -0.055 0.000 0.176 401 G HA3 0.190 4.121 3.960 -0.048 0.000 0.176 401 G C -0.484 174.377 174.900 -0.065 0.000 1.103 401 G CA -0.222 44.837 45.100 -0.068 0.000 0.779 401 G HN 0.092 8.301 8.290 -0.136 0.000 0.673 402 S N 1.934 117.610 115.700 -0.039 0.000 2.392 402 S HA -0.284 4.174 4.470 -0.020 0.000 0.232 402 S C 2.222 176.802 174.600 -0.032 0.000 1.041 402 S CA 4.020 62.204 58.200 -0.027 0.000 1.026 402 S CB -0.066 63.124 63.200 -0.016 0.000 0.845 402 S HN 0.273 8.564 8.310 -0.032 0.000 0.465 403 V N 1.190 121.074 119.914 -0.049 0.000 2.287 403 V HA -0.367 3.740 4.120 -0.022 0.000 0.248 403 V C 1.564 177.611 176.094 -0.078 0.000 1.053 403 V CA 3.845 66.114 62.300 -0.051 0.000 1.027 403 V CB -0.246 31.542 31.823 -0.058 0.000 0.646 403 V HN -0.246 7.898 8.190 -0.052 0.015 0.447 404 V N 0.303 120.112 119.914 -0.175 0.000 2.295 404 V HA -0.645 3.267 4.120 -0.345 0.000 0.246 404 V C 1.597 177.679 176.094 -0.020 0.000 1.049 404 V CA 5.037 67.183 62.300 -0.257 0.000 1.024 404 V CB -0.477 31.075 31.823 -0.451 0.000 0.648 404 V HN -0.535 7.465 8.190 -0.183 0.080 0.447 405 A N -1.120 121.690 122.820 -0.017 0.000 1.865 405 A HA -0.404 3.945 4.320 0.048 0.000 0.217 405 A C 1.781 179.388 177.584 0.038 0.000 1.191 405 A CA 3.380 55.432 52.037 0.024 0.000 0.623 405 A CB -1.069 17.936 19.000 0.008 0.000 0.826 405 A HN -0.013 8.107 8.150 -0.050 0.000 0.444 406 A N -1.889 120.945 122.820 0.023 0.000 1.865 406 A HA -0.363 3.975 4.320 0.030 0.000 0.217 406 A C 1.853 179.469 177.584 0.053 0.000 1.191 406 A CA 2.972 55.028 52.037 0.031 0.000 0.623 406 A CB -0.712 18.299 19.000 0.019 0.000 0.826 406 A HN 0.445 8.487 8.150 0.006 0.112 0.444 407 A N -0.634 122.227 122.820 0.069 0.000 1.851 407 A HA -0.291 4.081 4.320 0.087 0.000 0.216 407 A C 2.062 179.727 177.584 0.134 0.000 1.195 407 A CA 3.134 55.237 52.037 0.111 0.000 0.622 407 A CB -0.818 18.279 19.000 0.162 0.000 0.831 407 A HN 0.309 8.377 8.150 0.049 0.111 0.444 408 L N -2.538 118.788 121.223 0.172 0.000 2.042 408 L HA -0.339 4.092 4.340 0.151 0.000 0.210 408 L C 2.116 179.044 176.870 0.095 0.000 1.076 408 L CA 2.774 57.707 54.840 0.154 0.000 0.749 408 L CB -1.490 40.682 42.059 0.188 0.000 0.893 408 L HN 0.404 8.637 8.230 0.187 0.109 0.432 409 S N -0.233 115.513 115.700 0.077 0.000 2.351 409 S HA -0.504 3.996 4.470 0.050 0.000 0.220 409 S C 1.716 176.348 174.600 0.053 0.000 1.035 409 S CA 3.849 62.082 58.200 0.055 0.000 1.031 409 S CB -0.203 63.022 63.200 0.042 0.000 0.928 409 S HN 0.447 8.687 8.310 0.080 0.118 0.433 410 A N 1.263 124.116 122.820 0.054 0.000 1.917 410 A HA -0.408 3.939 4.320 0.044 0.000 0.219 410 A C 1.690 179.309 177.584 0.058 0.000 1.182 410 A CA 3.199 55.266 52.037 0.051 0.000 0.633 410 A CB -0.676 18.353 19.000 0.048 0.000 0.819 410 A HN 0.220 8.404 8.150 0.057 0.000 0.448 411 V N -0.239 119.715 119.914 0.068 0.000 2.237 411 V HA -0.466 3.697 4.120 0.071 0.000 0.245 411 V C 1.910 178.048 176.094 0.074 0.000 1.046 411 V CA 4.857 67.200 62.300 0.073 0.000 1.007 411 V CB -0.205 31.665 31.823 0.078 0.000 0.638 411 V HN -0.173 7.984 8.190 0.075 0.077 0.445 412 I N -0.611 119.998 120.570 0.066 0.000 2.208 412 I HA -0.553 3.655 4.170 0.064 0.000 0.245 412 I C 1.445 177.595 176.117 0.057 0.000 1.097 412 I CA 3.468 64.802 61.300 0.058 0.000 1.363 412 I CB -0.180 37.845 38.000 0.043 0.000 1.051 412 I HN 0.486 8.629 8.210 0.067 0.107 0.413 413 T N 2.780 117.365 114.554 0.051 0.000 2.652 413 T HA -0.489 3.886 4.350 0.041 0.000 0.267 413 T C 1.837 176.573 174.700 0.060 0.000 1.039 413 T CA 5.433 67.561 62.100 0.048 0.000 1.153 413 T CB -0.129 68.763 68.868 0.040 0.000 0.863 413 T HN 0.177 8.448 8.240 0.051 0.000 0.428 414 L N 1.973 123.235 121.223 0.065 0.000 2.012 414 L HA -0.323 4.055 4.340 0.064 0.000 0.210 414 L C 1.304 178.233 176.870 0.098 0.000 1.073 414 L CA 3.623 58.507 54.840 0.073 0.000 0.748 414 L CB -0.218 41.882 42.059 0.069 0.000 0.891 414 L HN 0.099 8.257 8.230 0.061 0.109 0.431 415 I N -0.814 119.824 120.570 0.113 0.000 2.127 415 I HA -0.610 3.667 4.170 0.179 0.000 0.241 415 I C 2.024 178.259 176.117 0.197 0.000 1.075 415 I CA 4.614 66.012 61.300 0.163 0.000 1.334 415 I CB -0.373 37.719 38.000 0.153 0.000 1.040 415 I HN 0.437 8.596 8.210 0.098 0.110 0.405 416 A N -0.385 122.512 122.820 0.129 0.000 1.883 416 A HA -0.394 3.996 4.320 0.116 0.000 0.217 416 A C 2.167 179.833 177.584 0.137 0.000 1.186 416 A CA 3.284 55.388 52.037 0.112 0.000 0.624 416 A CB -0.843 18.186 19.000 0.048 0.000 0.822 416 A HN 0.321 8.418 8.150 0.096 0.110 0.444 417 M N -1.424 118.238 119.600 0.103 0.000 2.065 417 M HA -0.514 4.010 4.480 0.074 0.000 0.259 417 M C 2.297 178.659 176.300 0.104 0.000 1.069 417 M CA 4.069 59.421 55.300 0.086 0.000 1.110 417 M CB -0.075 32.561 32.600 0.061 0.000 1.328 417 M HN 0.328 8.564 8.290 0.089 0.108 0.405 418 Q N -0.501 119.366 119.800 0.112 0.000 2.050 418 Q HA -0.310 4.064 4.340 0.057 0.000 0.202 418 Q C 2.317 178.386 176.000 0.115 0.000 0.980 418 Q CA 2.999 58.855 55.803 0.089 0.000 0.840 418 Q CB -0.455 28.328 28.738 0.075 0.000 0.898 418 Q HN 0.161 8.387 8.270 0.113 0.112 0.424 419 W N -1.190 120.128 121.300 0.031 0.000 2.338 419 W HA -0.215 4.679 4.660 0.056 -0.200 0.304 419 W C 2.280 178.816 176.519 0.029 0.000 1.212 419 W CA 2.588 59.958 57.345 0.041 0.000 1.264 419 W CB 0.249 29.733 29.460 0.039 0.000 1.142 419 W HN 0.162 8.430 8.180 0.335 0.112 0.512 420 L N -3.476 117.954 121.223 0.345 0.000 2.046 420 L HA -0.248 4.229 4.340 0.229 0.000 0.208 420 L C 0.511 177.436 176.870 0.091 0.000 1.077 420 L CA 1.605 56.561 54.840 0.192 0.000 0.747 420 L CB 0.534 42.656 42.059 0.105 0.000 0.896 420 L HN -0.280 8.025 8.230 0.303 0.107 0.432 421 M N -1.209 118.434 119.600 0.071 0.000 2.246 421 M HA -0.125 4.361 4.480 0.011 0.000 0.350 421 M C -0.626 175.678 176.300 0.007 0.000 1.406 421 M CA 0.414 55.729 55.300 0.025 0.000 1.089 421 M CB -0.156 32.459 32.600 0.024 0.000 1.782 421 M HN -0.187 8.087 8.290 0.094 0.073 0.457 422 A N 8.694 131.510 122.820 -0.007 0.000 4.785 422 A HA -0.253 4.071 4.320 0.008 0.000 0.313 422 A C -1.014 176.602 177.584 0.053 0.000 1.980 422 A CA 2.036 54.080 52.037 0.012 0.000 0.726 422 A CB -1.134 17.874 19.000 0.014 0.000 1.312 422 A HN 0.474 8.615 8.150 -0.015 0.000 0.384 423 F N 1.829 121.715 119.950 -0.107 0.000 2.580 423 F HA 0.148 4.617 4.527 -0.097 0.000 0.395 423 F C -2.195 173.376 175.800 -0.383 0.000 1.157 423 F CA -1.028 56.877 58.000 -0.159 0.000 1.021 423 F CB 1.071 40.025 39.000 -0.077 0.000 2.108 423 F HN -0.155 8.173 8.300 0.045 0.000 0.439 424 D N -1.368 118.843 120.400 -0.315 0.000 2.602 424 D HA 0.213 4.428 4.640 -0.708 0.000 0.236 424 D C -1.094 174.707 176.300 -0.831 0.000 1.209 424 D CA -0.861 52.794 54.000 -0.574 0.000 0.831 424 D CB 2.665 43.282 40.800 -0.304 0.000 1.478 424 D HN -0.601 7.632 8.370 -0.228 0.000 0.438 425 A N -0.941 121.341 122.820 -0.896 0.000 1.968 425 A HA -0.190 3.514 4.320 -1.026 0.000 0.217 425 A C -0.774 176.676 177.584 -0.224 0.000 1.169 425 A CA 2.164 53.806 52.037 -0.658 0.000 0.638 425 A CB 0.090 18.925 19.000 -0.274 0.000 0.812 425 A HN 0.254 7.966 8.150 -0.730 0.000 0.446 426 A N -6.770 115.923 122.820 -0.211 0.000 2.519 426 A HA -0.079 4.378 4.320 -0.076 -0.183 0.298 426 A C -1.221 176.292 177.584 -0.119 0.000 0.963 426 A CA -0.482 51.494 52.037 -0.101 0.000 0.624 426 A CB 0.303 19.295 19.000 -0.013 0.000 1.356 426 A HN -0.828 7.155 8.150 -0.280 -0.001 0.441 427 N N 0.260 118.920 118.700 -0.067 0.000 2.466 427 N HA 0.082 4.757 4.740 -0.108 0.000 0.251 427 N C -0.013 175.460 175.510 -0.061 0.000 1.164 427 N CA -0.468 52.538 53.050 -0.073 0.000 0.888 427 N CB -0.554 37.907 38.487 -0.044 0.000 1.177 427 N HN 0.543 8.904 8.380 -0.032 0.000 0.498 428 L N -5.024 116.150 121.223 -0.083 0.000 3.858 428 L HA -0.398 3.918 4.340 -0.040 0.000 0.425 428 L C -0.888 176.055 176.870 0.123 0.000 1.177 428 L CA 1.452 56.268 54.840 -0.040 0.000 0.943 428 L CB -1.537 40.402 42.059 -0.199 0.000 1.861 428 L HN -0.429 7.619 8.230 -0.121 0.110 0.985 429 V N -3.647 116.354 119.914 0.144 0.000 4.138 429 V HA -0.164 4.081 4.120 0.207 0.000 0.171 429 V C 1.300 177.493 176.094 0.165 0.000 1.315 429 V CA 1.049 63.443 62.300 0.156 0.000 1.238 429 V CB 0.881 32.748 31.823 0.074 0.000 1.358 429 V HN -0.735 7.487 8.190 0.109 0.033 0.587 430 M N 1.081 120.743 119.600 0.103 0.000 2.073 430 M HA -0.379 4.143 4.480 0.069 0.000 0.258 430 M C 2.075 178.439 176.300 0.107 0.000 1.070 430 M CA 4.228 59.578 55.300 0.083 0.000 1.103 430 M CB -0.736 31.898 32.600 0.056 0.000 1.321 430 M HN -0.037 8.298 8.290 0.075 0.000 0.405 431 L N -1.575 119.735 121.223 0.144 0.000 2.046 431 L HA -0.329 4.088 4.340 0.129 0.000 0.208 431 L C 1.754 178.755 176.870 0.219 0.000 1.077 431 L CA 3.910 58.856 54.840 0.177 0.000 0.747 431 L CB -0.531 41.649 42.059 0.202 0.000 0.896 431 L HN -0.177 8.133 8.230 0.133 0.000 0.432 432 Y N -1.743 118.646 120.300 0.147 0.000 2.163 432 Y HA -0.399 4.075 4.550 -0.128 0.000 0.288 432 Y C 1.750 177.613 175.900 -0.061 0.000 1.136 432 Y CA 3.266 61.345 58.100 -0.035 0.000 1.147 432 Y CB -0.318 38.074 38.460 -0.112 0.000 0.987 432 Y HN -0.377 8.074 8.280 0.412 0.076 0.509 433 L N -0.887 120.337 121.223 0.002 0.000 1.970 433 L HA -0.532 3.716 4.340 -0.153 0.000 0.212 433 L C 1.986 178.799 176.870 -0.095 0.000 1.071 433 L CA 3.814 58.611 54.840 -0.073 0.000 0.751 433 L CB -0.135 41.936 42.059 0.020 0.000 0.889 433 L HN 0.759 8.959 8.230 0.156 0.123 0.432 434 L N -2.594 118.614 121.223 -0.026 0.000 2.012 434 L HA -0.415 3.918 4.340 -0.013 0.000 0.210 434 L C 2.033 178.885 176.870 -0.030 0.000 1.073 434 L CA 3.727 58.561 54.840 -0.011 0.000 0.748 434 L CB -0.297 41.778 42.059 0.026 0.000 0.891 434 L HN 0.007 8.246 8.230 0.014 0.000 0.431 435 G N -1.486 107.289 108.800 -0.041 0.000 2.514 435 G HA2 -0.426 3.537 3.960 0.006 0.000 0.217 435 G HA3 -0.426 3.569 3.960 -0.045 -0.062 0.217 435 G C 1.149 175.977 174.900 -0.119 0.000 1.198 435 G CA 2.280 47.350 45.100 -0.050 0.000 0.780 435 G HN 0.138 8.304 8.290 -0.017 0.113 0.565 436 V N 3.418 123.161 119.914 -0.286 0.000 2.287 436 V HA -0.640 3.344 4.120 -0.226 0.000 0.248 436 V C 1.843 177.864 176.094 -0.122 0.000 1.053 436 V CA 4.228 66.359 62.300 -0.283 0.000 1.027 436 V CB -0.009 31.517 31.823 -0.495 0.000 0.646 436 V HN 0.340 8.168 8.190 -0.410 0.116 0.447 437 V N -0.086 119.769 119.914 -0.100 0.000 2.252 437 V HA -0.596 3.501 4.120 -0.038 0.000 0.249 437 V C 1.973 178.073 176.094 0.011 0.000 1.056 437 V CA 4.952 67.230 62.300 -0.037 0.000 1.022 437 V CB -0.348 31.460 31.823 -0.026 0.000 0.641 437 V HN -0.271 7.840 8.190 -0.131 0.000 0.445 438 V N -0.589 119.340 119.914 0.025 0.000 2.343 438 V HA -0.588 3.585 4.120 0.088 0.000 0.247 438 V C 1.935 178.110 176.094 0.135 0.000 1.051 438 V CA 4.345 66.695 62.300 0.082 0.000 1.036 438 V CB -0.723 31.150 31.823 0.084 0.000 0.654 438 V HN 0.212 8.402 8.190 0.000 0.000 0.451 439 V N 0.875 120.842 119.914 0.087 0.000 2.282 439 V HA -0.519 3.684 4.120 0.139 0.000 0.249 439 V C 1.938 178.149 176.094 0.196 0.000 1.057 439 V CA 3.961 66.334 62.300 0.122 0.000 1.032 439 V CB -1.721 30.135 31.823 0.056 0.000 0.645 439 V HN 0.533 8.555 8.190 0.029 0.185 0.447 440 A N -0.056 122.831 122.820 0.112 0.000 1.883 440 A HA -0.321 4.062 4.320 0.106 0.000 0.217 440 A C 2.154 179.831 177.584 0.155 0.000 1.186 440 A CA 3.349 55.446 52.037 0.100 0.000 0.624 440 A CB -0.819 18.188 19.000 0.012 0.000 0.822 440 A HN 0.319 8.425 8.150 0.053 0.076 0.444 441 L N -1.408 119.894 121.223 0.132 0.000 2.042 441 L HA -0.397 3.995 4.340 0.085 0.000 0.210 441 L C 1.707 178.672 176.870 0.159 0.000 1.076 441 L CA 3.421 58.332 54.840 0.119 0.000 0.749 441 L CB -0.138 41.977 42.059 0.093 0.000 0.893 441 L HN -0.346 7.878 8.230 0.109 0.071 0.432 442 F N -1.312 118.689 119.950 0.086 0.000 2.102 442 F HA -0.478 4.089 4.527 0.068 0.000 0.298 442 F C 1.920 177.786 175.800 0.109 0.000 1.105 442 F CA 3.441 61.492 58.000 0.084 0.000 1.239 442 F CB 0.309 39.351 39.000 0.070 0.000 0.991 442 F HN 0.023 8.349 8.300 0.353 0.186 0.474 443 Y N -0.652 119.814 120.300 0.276 0.000 2.151 443 Y HA -0.392 4.287 4.550 0.214 0.000 0.284 443 Y C 2.285 178.241 175.900 0.093 0.000 1.166 443 Y CA 2.580 60.781 58.100 0.168 0.000 1.163 443 Y CB 0.233 38.748 38.460 0.092 0.000 0.974 443 Y HN 0.494 8.881 8.280 0.480 0.181 0.511 444 G N -2.738 106.241 108.800 0.298 0.000 3.325 444 G HA2 -0.130 3.951 3.960 0.201 0.000 0.242 444 G HA3 -0.130 3.906 3.960 0.127 0.000 0.242 444 G C -0.775 174.182 174.900 0.094 0.000 1.120 444 G CA 0.367 45.570 45.100 0.173 0.000 1.778 444 G HN -0.113 8.340 8.290 0.280 0.005 0.610 445 R N -1.231 119.319 120.500 0.084 0.000 2.615 445 R HA 0.212 4.590 4.340 0.065 0.000 0.448 445 R C -1.465 174.960 176.300 0.208 0.000 1.009 445 R CA -1.779 54.355 56.100 0.058 0.000 1.111 445 R CB 0.254 30.482 30.300 -0.121 0.000 1.461 445 R HN -0.081 8.140 8.270 0.103 0.111 0.587 446 W N -0.337 120.952 121.300 -0.018 0.000 3.078 446 W HA -0.227 4.434 4.660 0.002 0.000 0.463 446 W C -2.709 173.777 176.519 -0.054 0.000 1.860 446 W CA -0.132 57.202 57.345 -0.018 0.000 0.459 446 W CB 0.111 29.563 29.460 -0.013 0.000 2.859 446 W HN -0.483 7.773 8.180 0.126 0.000 0.416 447 P HA 0.268 4.606 4.420 -0.137 0.000 0.273 447 P C -1.624 175.813 177.300 0.229 0.000 1.428 447 P CA 0.026 63.093 63.100 -0.056 0.000 0.995 447 P CB 0.191 31.759 31.700 -0.221 0.000 1.286 448 S N 4.368 120.213 115.700 0.241 0.000 2.661 448 S HA 0.209 4.860 4.470 0.302 0.000 0.245 448 S C 0.236 174.903 174.600 0.111 0.000 1.117 448 S CA -0.543 57.798 58.200 0.235 0.000 1.091 448 S CB 0.545 63.865 63.200 0.202 0.000 0.887 448 S HN 0.054 8.458 8.310 0.156 0.000 0.491 449 V N -0.860 119.091 119.914 0.062 0.000 0.524 449 V HA -0.596 3.531 4.120 0.012 0.000 0.092 449 V C 0.904 177.014 176.094 0.027 0.000 2.204 449 V CA 3.351 65.670 62.300 0.032 0.000 3.556 449 V CB -1.476 30.372 31.823 0.041 0.000 0.846 449 V HN 0.322 8.478 8.190 0.046 0.062 0.884 450 V N -0.652 119.294 119.914 0.052 0.000 2.277 450 V HA -0.508 3.638 4.120 0.043 0.000 0.253 450 V C 0.940 177.063 176.094 0.048 0.000 1.067 450 V CA 3.892 66.228 62.300 0.060 0.000 1.047 450 V CB -1.372 30.509 31.823 0.097 0.000 0.649 450 V HN 0.441 8.576 8.190 0.064 0.092 0.447 451 A N -1.292 121.572 122.820 0.073 0.000 1.883 451 A HA -0.314 4.025 4.320 0.030 0.000 0.217 451 A C 2.016 179.565 177.584 -0.059 0.000 1.186 451 A CA 3.523 55.582 52.037 0.037 0.000 0.624 451 A CB -1.386 17.640 19.000 0.044 0.000 0.822 451 A HN 0.278 8.475 8.150 0.087 0.005 0.444 452 T N 2.065 116.579 114.554 -0.066 0.000 2.684 452 T HA -0.352 3.982 4.350 -0.027 0.000 0.267 452 T C 2.100 176.794 174.700 -0.010 0.000 1.036 452 T CA 4.669 66.746 62.100 -0.037 0.000 1.148 452 T CB -0.544 68.307 68.868 -0.028 0.000 0.863 452 T HN -0.728 7.397 8.240 -0.071 0.072 0.436 453 V N 2.205 122.117 119.914 -0.003 0.000 2.255 453 V HA -0.502 3.633 4.120 0.024 0.000 0.247 453 V C 1.692 177.788 176.094 0.003 0.000 1.051 453 V CA 4.853 67.160 62.300 0.013 0.000 1.018 453 V CB -0.474 31.362 31.823 0.021 0.000 0.641 453 V HN 0.170 8.359 8.190 -0.002 0.000 0.445 454 I N -0.843 119.700 120.570 -0.045 0.000 2.118 454 I HA -0.666 3.467 4.170 -0.061 0.000 0.241 454 I C 1.651 177.730 176.117 -0.063 0.000 1.070 454 I CA 4.882 66.120 61.300 -0.103 0.000 1.327 454 I CB -0.519 37.300 38.000 -0.302 0.000 1.034 454 I HN 0.421 8.492 8.210 -0.049 0.110 0.405 455 N N -0.308 118.361 118.700 -0.053 0.000 2.043 455 N HA -0.351 4.409 4.740 0.032 0.000 0.193 455 N C 2.340 177.921 175.510 0.119 0.000 1.037 455 N CA 3.813 56.883 53.050 0.034 0.000 0.851 455 N CB 0.447 38.967 38.487 0.055 0.000 1.027 455 N HN 0.046 8.270 8.380 -0.078 0.109 0.422 456 V N 0.984 120.945 119.914 0.078 0.000 2.252 456 V HA -0.519 3.667 4.120 0.110 0.000 0.249 456 V C 1.854 178.053 176.094 0.176 0.000 1.056 456 V CA 4.660 67.026 62.300 0.109 0.000 1.022 456 V CB -0.409 31.447 31.823 0.055 0.000 0.641 456 V HN 0.360 8.461 8.190 0.037 0.111 0.445 457 V N -0.046 119.945 119.914 0.127 0.000 2.252 457 V HA -0.662 3.544 4.120 0.143 0.000 0.249 457 V C 1.983 178.184 176.094 0.179 0.000 1.056 457 V CA 5.371 67.755 62.300 0.140 0.000 1.022 457 V CB -0.326 31.563 31.823 0.109 0.000 0.641 457 V HN 0.569 8.703 8.190 0.088 0.108 0.445 458 S N -1.058 114.742 115.700 0.168 0.000 2.370 458 S HA -0.362 4.221 4.470 0.189 0.000 0.226 458 S C 1.723 176.492 174.600 0.282 0.000 1.033 458 S CA 4.087 62.405 58.200 0.198 0.000 1.011 458 S CB 0.023 63.310 63.200 0.144 0.000 0.852 458 S HN -0.310 8.074 8.310 0.124 0.000 0.457 459 F N 2.037 122.077 119.950 0.149 0.000 2.046 459 F HA -0.427 4.215 4.527 0.192 0.000 0.297 459 F C 2.449 178.390 175.800 0.235 0.000 1.123 459 F CA 3.897 62.003 58.000 0.177 0.000 1.199 459 F CB 0.207 39.276 39.000 0.114 0.000 0.972 459 F HN 0.457 8.812 8.300 0.384 0.176 0.474 460 D N -1.490 119.154 120.400 0.407 0.000 2.123 460 D HA -0.268 4.558 4.640 0.310 0.000 0.196 460 D C 1.769 178.208 176.300 0.231 0.000 0.992 460 D CA 3.421 57.593 54.000 0.286 0.000 0.833 460 D CB 0.329 41.254 40.800 0.208 0.000 0.954 460 D HN 0.273 8.778 8.370 0.405 0.108 0.455 461 L N -2.807 118.551 121.223 0.225 0.000 2.275 461 L HA -0.142 4.296 4.340 0.163 0.000 0.215 461 L C 1.020 178.020 176.870 0.218 0.000 1.119 461 L CA 0.601 55.559 54.840 0.197 0.000 0.790 461 L CB -0.018 42.151 42.059 0.183 0.000 0.919 461 L HN 0.099 8.363 8.230 0.234 0.107 0.443 462 F N 0.377 120.380 119.950 0.088 0.000 2.636 462 F HA -0.336 4.214 4.527 0.038 0.000 0.338 462 F C -1.670 174.173 175.800 0.071 0.000 1.305 462 F CA 1.669 59.683 58.000 0.023 0.000 1.138 462 F CB -2.226 36.711 39.000 -0.106 0.000 1.579 462 F HN -0.364 7.977 8.300 0.350 0.168 0.679 463 F N 4.614 124.393 119.950 -0.286 0.000 1.682 463 F HA -0.091 4.203 4.527 -0.388 0.000 0.282 463 F C -1.799 173.900 175.800 -0.170 0.000 1.222 463 F CA 0.963 58.812 58.000 -0.253 0.000 1.284 463 F CB 1.830 40.765 39.000 -0.109 0.000 1.948 463 F HN 0.309 8.542 8.300 -0.052 0.036 0.167 464 I N 0.602 121.291 120.570 0.199 0.000 3.184 464 I HA 0.080 4.330 4.170 0.134 0.000 0.311 464 I C -2.086 174.088 176.117 0.096 0.000 1.243 464 I CA -1.731 59.646 61.300 0.129 0.000 1.393 464 I CB -1.066 36.996 38.000 0.104 0.000 1.471 464 I HN -0.300 8.035 8.210 0.207 0.000 0.540 465 A N 3.555 126.399 122.820 0.039 0.000 1.909 465 A HA 0.350 4.762 4.320 0.153 0.000 0.210 465 A C -2.047 175.616 177.584 0.132 0.000 1.273 465 A CA 1.041 53.131 52.037 0.089 0.000 0.654 465 A CB -1.611 17.401 19.000 0.020 0.000 0.945 465 A HN -0.480 7.559 8.150 -0.037 0.088 0.471 466 P HA 0.017 4.300 4.420 -0.336 -0.064 0.267 466 P C -0.770 176.519 177.300 -0.019 0.000 1.200 466 P CA -0.390 62.617 63.100 -0.155 0.000 0.772 466 P CB 0.079 31.635 31.700 -0.239 0.000 0.855 467 R N 1.336 121.811 120.500 -0.042 0.000 4.510 467 R HA -0.375 4.101 4.340 0.226 0.000 0.170 467 R C -0.314 175.962 176.300 -0.039 0.000 1.906 467 R CA 0.798 56.956 56.100 0.097 0.000 1.492 467 R CB -2.302 28.113 30.300 0.192 0.000 1.383 467 R HN 0.479 8.546 8.270 -0.338 0.000 0.823 468 G N 1.036 109.823 108.800 -0.021 0.000 4.259 468 G HA2 -0.189 3.759 3.960 -0.021 0.000 0.131 468 G HA3 -0.189 3.723 3.960 -0.080 0.000 0.131 468 G C -1.508 173.381 174.900 -0.019 0.000 2.033 468 G CA 0.327 45.404 45.100 -0.040 0.000 0.934 468 G HN 0.494 8.716 8.290 0.015 0.077 0.285 469 T N 3.042 117.567 114.554 -0.048 0.000 3.538 469 T HA -0.341 3.968 4.350 -0.068 0.000 0.385 469 T C -0.389 174.343 174.700 0.053 0.000 0.766 469 T CA 0.403 62.490 62.100 -0.023 0.000 1.906 469 T CB -0.611 68.247 68.868 -0.018 0.000 1.760 469 T HN -0.062 8.124 8.240 -0.090 0.000 0.678 470 L N -4.751 116.484 121.223 0.021 0.000 3.851 470 L HA -0.391 3.953 4.340 0.007 0.000 0.438 470 L C -1.327 175.565 176.870 0.037 0.000 1.171 470 L CA 0.249 55.108 54.840 0.032 0.000 0.895 470 L CB -0.809 41.283 42.059 0.054 0.000 1.800 470 L HN -0.323 7.886 8.230 -0.013 0.013 0.960 471 A N -1.992 120.848 122.820 0.032 0.000 2.252 471 A HA 0.147 4.469 4.320 0.003 0.000 0.305 471 A C -0.936 176.649 177.584 0.002 0.000 1.097 471 A CA -0.155 51.893 52.037 0.018 0.000 0.849 471 A CB 1.729 20.752 19.000 0.038 0.000 1.142 471 A HN 0.033 8.065 8.150 0.028 0.135 0.499 472 V N -0.880 119.029 119.914 -0.009 0.000 2.908 472 V HA 0.100 4.214 4.120 -0.010 0.000 0.240 472 V C 0.575 176.665 176.094 -0.007 0.000 1.117 472 V CA 0.353 62.646 62.300 -0.013 0.000 1.133 472 V CB 0.397 32.205 31.823 -0.024 0.000 0.857 472 V HN 0.122 8.302 8.190 -0.016 0.000 0.478 473 S N -0.032 115.665 115.700 -0.005 0.000 2.652 473 S HA 0.066 4.529 4.470 -0.011 0.000 0.267 473 S C -0.706 173.911 174.600 0.029 0.000 1.201 473 S CA -0.877 57.323 58.200 -0.001 0.000 0.996 473 S CB 1.452 64.646 63.200 -0.010 0.000 1.054 473 S HN -0.615 7.690 8.310 -0.008 0.000 0.561 474 D N 1.569 121.994 120.400 0.042 0.000 2.367 474 D HA 0.057 4.755 4.640 0.096 0.000 0.255 474 D C 0.362 176.748 176.300 0.143 0.000 1.300 474 D CA -0.106 53.957 54.000 0.104 0.000 0.959 474 D CB -0.263 40.617 40.800 0.132 0.000 1.064 474 D HN 0.146 8.524 8.370 0.014 0.000 0.509 475 V N 7.671 127.661 119.914 0.126 0.000 2.287 475 V HA -0.585 3.608 4.120 0.122 0.000 0.248 475 V C 1.452 177.647 176.094 0.167 0.000 1.053 475 V CA 4.304 66.687 62.300 0.138 0.000 1.027 475 V CB 0.227 32.129 31.823 0.132 0.000 0.646 475 V HN -0.199 8.055 8.190 0.107 0.000 0.447 476 Q N -0.754 119.149 119.800 0.172 0.000 2.061 476 Q HA -0.389 4.014 4.340 0.105 0.000 0.204 476 Q C 2.255 178.298 176.000 0.071 0.000 0.984 476 Q CA 3.758 59.626 55.803 0.109 0.000 0.846 476 Q CB -0.345 28.437 28.738 0.072 0.000 0.902 476 Q HN 0.019 8.426 8.270 0.174 -0.032 0.421 477 Y N -0.095 120.243 120.300 0.064 0.000 2.133 477 Y HA -0.396 4.199 4.550 0.074 0.000 0.287 477 Y C 2.140 178.105 175.900 0.109 0.000 1.134 477 Y CA 4.423 62.569 58.100 0.075 0.000 1.133 477 Y CB 0.150 38.645 38.460 0.059 0.000 0.987 477 Y HN 0.228 9.153 8.280 0.333 -0.445 0.502 478 L N -1.138 120.237 121.223 0.252 0.000 1.990 478 L HA -0.506 3.928 4.340 0.157 0.000 0.213 478 L C 1.942 178.927 176.870 0.192 0.000 1.072 478 L CA 3.807 58.753 54.840 0.176 0.000 0.755 478 L CB -0.066 42.060 42.059 0.112 0.000 0.889 478 L HN 0.472 8.743 8.230 0.248 0.107 0.432 479 L N -2.351 118.969 121.223 0.161 0.000 2.017 479 L HA -0.405 4.027 4.340 0.154 0.000 0.208 479 L C 1.611 178.552 176.870 0.119 0.000 1.073 479 L CA 3.674 58.601 54.840 0.144 0.000 0.745 479 L CB -0.360 41.786 42.059 0.145 0.000 0.894 479 L HN 0.456 8.671 8.230 0.156 0.109 0.432 480 T N 2.226 116.824 114.554 0.073 0.000 2.665 480 T HA -0.544 3.787 4.350 -0.031 0.000 0.268 480 T C 1.753 176.495 174.700 0.069 0.000 1.035 480 T CA 5.817 67.921 62.100 0.007 0.000 1.151 480 T CB -0.231 68.573 68.868 -0.108 0.000 0.862 480 T HN -0.025 8.147 8.240 0.069 0.109 0.438 481 F N 2.184 122.148 119.950 0.023 0.000 2.069 481 F HA -0.446 4.101 4.527 0.033 0.000 0.298 481 F C 0.298 176.121 175.800 0.038 0.000 1.113 481 F CA 3.843 61.869 58.000 0.043 0.000 1.214 481 F CB -0.112 38.935 39.000 0.078 0.000 0.978 481 F HN 0.266 8.753 8.300 0.311 0.000 0.474 482 A N -0.758 122.282 122.820 0.368 0.000 1.917 482 A HA -0.395 4.112 4.320 0.311 0.000 0.219 482 A C 2.041 179.685 177.584 0.100 0.000 1.182 482 A CA 3.367 55.550 52.037 0.243 0.000 0.633 482 A CB -1.036 18.087 19.000 0.205 0.000 0.819 482 A HN 0.099 8.474 8.150 0.376 0.000 0.448 483 V N 0.003 119.956 119.914 0.066 0.000 2.295 483 V HA -0.566 3.572 4.120 0.031 0.000 0.246 483 V C 1.690 177.764 176.094 -0.033 0.000 1.049 483 V CA 5.473 67.784 62.300 0.018 0.000 1.024 483 V CB -0.216 31.612 31.823 0.007 0.000 0.648 483 V HN 0.490 8.546 8.190 0.091 0.189 0.447 484 M N 0.279 119.828 119.600 -0.085 0.000 2.065 484 M HA -0.484 3.933 4.480 -0.106 0.000 0.259 484 M C 1.885 178.087 176.300 -0.163 0.000 1.069 484 M CA 4.152 59.363 55.300 -0.148 0.000 1.110 484 M CB 0.020 32.478 32.600 -0.236 0.000 1.328 484 M HN 0.156 8.292 8.290 -0.073 0.111 0.405 485 L N -1.209 119.883 121.223 -0.219 0.000 1.989 485 L HA -0.410 3.820 4.340 -0.182 0.000 0.211 485 L C 1.670 178.507 176.870 -0.055 0.000 1.071 485 L CA 4.009 58.758 54.840 -0.151 0.000 0.749 485 L CB -0.525 41.485 42.059 -0.081 0.000 0.890 485 L HN 0.610 8.568 8.230 -0.274 0.107 0.431 486 T N 1.723 116.261 114.554 -0.026 0.000 2.684 486 T HA -0.450 3.884 4.350 -0.027 0.000 0.267 486 T C 2.096 176.786 174.700 -0.017 0.000 1.036 486 T CA 5.134 67.221 62.100 -0.022 0.000 1.148 486 T CB -0.490 68.370 68.868 -0.014 0.000 0.863 486 T HN -0.010 8.112 8.240 -0.016 0.108 0.436 487 V N 1.552 121.455 119.914 -0.018 0.000 2.287 487 V HA -0.564 3.568 4.120 0.019 0.000 0.248 487 V C 1.645 177.739 176.094 -0.001 0.000 1.053 487 V CA 4.551 66.849 62.300 -0.004 0.000 1.027 487 V CB -0.452 31.359 31.823 -0.020 0.000 0.646 487 V HN 0.603 8.662 8.190 -0.030 0.113 0.447 488 G N -1.056 107.728 108.800 -0.027 0.000 2.469 488 G HA2 -0.366 3.582 3.960 -0.020 0.000 0.219 488 G HA3 -0.366 3.569 3.960 -0.041 0.000 0.219 488 G C 1.295 176.198 174.900 0.005 0.000 1.150 488 G CA 2.378 47.465 45.100 -0.023 0.000 0.763 488 G HN 0.270 8.422 8.290 -0.051 0.107 0.561 489 L N 1.428 122.659 121.223 0.013 0.000 2.017 489 L HA -0.383 3.980 4.340 0.038 0.000 0.208 489 L C 2.184 179.113 176.870 0.098 0.000 1.073 489 L CA 3.170 58.036 54.840 0.043 0.000 0.745 489 L CB -0.319 41.757 42.059 0.028 0.000 0.894 489 L HN -0.161 7.986 8.230 -0.003 0.082 0.432 490 V N -0.337 119.648 119.914 0.119 0.000 2.233 490 V HA -0.507 3.845 4.120 0.387 0.000 0.247 490 V C 2.105 178.275 176.094 0.127 0.000 1.050 490 V CA 3.570 65.999 62.300 0.215 0.000 1.010 490 V CB -0.974 30.974 31.823 0.208 0.000 0.637 490 V HN 0.316 8.440 8.190 0.069 0.107 0.444 491 I N -0.675 119.938 120.570 0.071 0.000 2.208 491 I HA -0.504 3.690 4.170 0.040 0.000 0.245 491 I C 1.755 177.889 176.117 0.029 0.000 1.097 491 I CA 3.848 65.172 61.300 0.039 0.000 1.363 491 I CB -0.466 37.545 38.000 0.018 0.000 1.051 491 I HN 0.720 8.856 8.210 0.060 0.110 0.413 492 G N -0.694 108.123 108.800 0.029 0.000 2.433 492 G HA2 -0.472 3.489 3.960 0.002 0.000 0.216 492 G HA3 -0.472 3.497 3.960 0.015 0.000 0.216 492 G C 0.807 175.718 174.900 0.017 0.000 1.186 492 G CA 2.347 47.456 45.100 0.015 0.000 0.779 492 G HN 0.224 8.535 8.290 0.034 0.000 0.543 493 N N 2.617 121.344 118.700 0.046 0.000 2.058 493 N HA -0.244 4.506 4.740 0.017 0.000 0.191 493 N C 2.071 177.585 175.510 0.006 0.000 1.037 493 N CA 3.553 56.625 53.050 0.037 0.000 0.848 493 N CB 0.035 38.579 38.487 0.095 0.000 1.021 493 N HN -0.034 8.390 8.380 0.073 0.000 0.422 494 L N 0.960 122.192 121.223 0.014 0.000 2.043 494 L HA -0.113 4.432 4.340 -0.031 -0.223 0.212 494 L C 2.454 179.322 176.870 -0.004 0.000 1.075 494 L CA 3.601 58.437 54.840 -0.006 0.000 0.752 494 L CB -0.790 41.274 42.059 0.008 0.000 0.891 494 L HN 0.735 8.886 8.230 0.046 0.107 0.432 495 T N 1.002 115.556 114.554 0.000 0.000 2.674 495 T HA -0.414 3.934 4.350 -0.003 0.000 0.265 495 T C 1.865 176.559 174.700 -0.011 0.000 1.039 495 T CA 4.642 66.739 62.100 -0.005 0.000 1.150 495 T CB -0.528 68.336 68.868 -0.008 0.000 0.864 495 T HN 0.270 8.399 8.240 0.007 0.115 0.427 496 A N 1.999 124.806 122.820 -0.022 0.000 1.883 496 A HA -0.169 4.253 4.320 -0.059 -0.138 0.217 496 A C 2.143 179.725 177.584 -0.002 0.000 1.186 496 A CA 2.981 54.994 52.037 -0.041 0.000 0.624 496 A CB -0.599 18.362 19.000 -0.065 0.000 0.822 496 A HN 0.249 8.389 8.150 -0.018 0.000 0.444 497 G N -1.917 106.882 108.800 -0.001 0.000 2.459 497 G HA2 -0.277 3.703 3.960 0.033 0.000 0.217 497 G HA3 -0.277 3.965 3.960 -0.012 -0.289 0.217 497 G C 1.517 176.435 174.900 0.030 0.000 1.183 497 G CA 1.815 46.923 45.100 0.014 0.000 0.776 497 G HN 0.149 8.321 8.290 -0.014 0.110 0.552 498 V N 0.860 120.782 119.914 0.013 0.000 2.323 498 V HA -0.211 3.914 4.120 0.009 0.000 0.244 498 V C 0.938 177.051 176.094 0.032 0.000 1.041 498 V CA 2.894 65.202 62.300 0.014 0.000 1.025 498 V CB 0.027 31.852 31.823 0.003 0.000 0.656 498 V HN -0.236 7.955 8.190 0.002 0.000 0.451 499 R N -0.925 119.593 120.500 0.030 0.000 2.471 499 R HA 0.102 4.470 4.340 0.048 0.000 0.292 499 R C -0.328 176.004 176.300 0.053 0.000 1.192 499 R CA -2.004 54.118 56.100 0.037 0.000 1.257 499 R CB -1.660 28.645 30.300 0.009 0.000 1.130 499 R HN 0.310 8.471 8.270 0.017 0.120 0.558 500 Y N 6.304 126.579 120.300 -0.043 0.000 2.097 500 Y HA -0.272 4.378 4.550 -0.062 -0.138 0.282 500 Y C 0.019 175.892 175.900 -0.044 0.000 1.152 500 Y CA 3.101 61.170 58.100 -0.052 0.000 1.136 500 Y CB 0.489 38.917 38.460 -0.054 0.000 0.975 500 Y HN -0.167 8.231 8.280 0.196 0.000 0.498 501 Q N -2.503 117.329 119.800 0.053 0.000 2.484 501 Q HA 0.143 4.417 4.340 -0.110 0.000 0.285 501 Q C -1.654 174.345 176.000 -0.002 0.000 1.097 501 Q CA -0.252 55.537 55.803 -0.023 0.000 0.802 501 Q CB 3.162 31.919 28.738 0.032 0.000 1.444 501 Q HN -0.218 8.141 8.270 0.149 0.000 0.429 502 A N 0.000 122.808 122.820 -0.021 0.000 2.254 502 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 502 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 502 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 502 A HN 0.000 8.128 8.150 -0.037 0.000 0.486