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 1tkn_1_A DATA FIRST_RESID 460 DATA SEQUENCE RVEAMLNDRR RLALENYITA LQAVPPRPRH VFNMLKKYVR AEQKDRQHTL DATA SEQUENCE KHFEHVRMVD PKKAAQIRSQ VMTHLRVIYE RMNQSLSLLY NVPAVAEEIQ DATA SEQUENCE DEVDELLQKE 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 460 R HA 0.000 4.345 4.340 0.008 0.000 0.208 460 R C 0.000 176.291 176.300 -0.015 0.000 0.893 460 R CA 0.000 56.106 56.100 0.010 0.000 0.921 460 R CB 0.000 30.304 30.300 0.006 0.000 0.687 461 V N 2.584 122.492 119.914 -0.010 0.000 2.323 461 V HA -0.397 3.680 4.120 -0.071 0.000 0.244 461 V C 1.210 177.178 176.094 -0.211 0.000 1.041 461 V CA 3.108 65.357 62.300 -0.084 0.000 1.025 461 V CB -0.109 31.708 31.823 -0.010 0.000 0.656 461 V HN -0.052 8.161 8.190 0.039 0.000 0.451 462 E N 0.389 120.473 120.200 -0.194 0.000 2.097 462 E HA -0.337 3.814 4.350 -0.332 0.000 0.196 462 E C 2.506 179.023 176.600 -0.137 0.000 1.000 462 E CA 3.240 59.517 56.400 -0.204 0.000 0.804 462 E CB -0.684 28.953 29.700 -0.106 0.000 0.740 462 E HN 0.480 8.778 8.360 -0.105 0.000 0.454 463 A N -1.312 121.458 122.820 -0.084 0.000 1.969 463 A HA -0.162 4.126 4.320 -0.052 0.000 0.218 463 A C 2.111 179.656 177.584 -0.065 0.000 1.169 463 A CA 2.945 54.948 52.037 -0.057 0.000 0.635 463 A CB -0.917 18.064 19.000 -0.031 0.000 0.810 463 A HN 0.241 8.344 8.150 -0.069 0.006 0.445 464 M N -2.016 117.535 119.600 -0.081 0.000 2.132 464 M HA -0.304 4.292 4.480 -0.049 -0.145 0.263 464 M C 2.649 178.898 176.300 -0.085 0.000 1.065 464 M CA 3.481 58.738 55.300 -0.072 0.000 1.122 464 M CB -0.267 32.291 32.600 -0.070 0.000 1.365 464 M HN -0.778 7.321 8.290 -0.091 0.136 0.411 465 L N -1.342 119.801 121.223 -0.134 0.000 2.141 465 L HA -0.450 3.828 4.340 -0.104 0.000 0.209 465 L C 2.206 179.022 176.870 -0.090 0.000 1.094 465 L CA 3.275 58.037 54.840 -0.130 0.000 0.763 465 L CB -0.795 41.143 42.059 -0.202 0.000 0.908 465 L HN 0.228 8.351 8.230 -0.177 0.000 0.437 466 N N -0.728 117.921 118.700 -0.086 0.000 2.188 466 N HA -0.290 4.416 4.740 -0.056 0.000 0.184 466 N C 2.116 177.612 175.510 -0.023 0.000 1.018 466 N CA 3.002 56.019 53.050 -0.055 0.000 0.858 466 N CB -0.789 37.664 38.487 -0.056 0.000 0.989 466 N HN -0.514 7.700 8.380 -0.101 0.105 0.426 467 D N 0.832 121.216 120.400 -0.027 0.000 2.084 467 D HA -0.284 4.352 4.640 -0.006 0.000 0.194 467 D C 2.211 178.510 176.300 -0.000 0.000 0.990 467 D CA 3.667 57.659 54.000 -0.012 0.000 0.826 467 D CB -0.379 40.411 40.800 -0.018 0.000 0.971 467 D HN -0.500 7.742 8.370 -0.041 0.103 0.453 468 R N -1.522 118.972 120.500 -0.009 0.000 2.127 468 R HA -0.331 4.011 4.340 0.004 0.000 0.238 468 R C 2.749 179.067 176.300 0.030 0.000 1.134 468 R CA 3.197 59.298 56.100 0.001 0.000 0.975 468 R CB -0.176 30.115 30.300 -0.015 0.000 0.865 468 R HN -0.580 7.676 8.270 -0.024 0.000 0.447 469 R N -1.598 118.923 120.500 0.036 0.000 2.100 469 R HA -0.259 4.164 4.340 0.139 0.000 0.220 469 R C 1.751 178.161 176.300 0.184 0.000 1.091 469 R CA 2.948 59.116 56.100 0.114 0.000 0.986 469 R CB -0.073 30.253 30.300 0.044 0.000 0.888 469 R HN -0.464 7.698 8.270 0.006 0.112 0.444 470 R N 0.208 120.763 120.500 0.092 0.000 2.075 470 R HA -0.342 4.046 4.340 0.079 0.000 0.230 470 R C 2.124 178.451 176.300 0.045 0.000 1.140 470 R CA 3.340 59.478 56.100 0.063 0.000 0.928 470 R CB -0.383 29.932 30.300 0.025 0.000 0.834 470 R HN 0.384 8.487 8.270 0.053 0.198 0.429 471 L N -2.863 118.378 121.223 0.029 0.000 2.081 471 L HA -0.273 4.066 4.340 -0.003 0.000 0.212 471 L C 1.792 178.677 176.870 0.026 0.000 1.080 471 L CA 3.737 58.585 54.840 0.013 0.000 0.754 471 L CB -0.975 41.088 42.059 0.006 0.000 0.893 471 L HN 0.186 8.431 8.230 0.026 0.000 0.433 472 A N -1.121 121.739 122.820 0.067 0.000 1.933 472 A HA -0.267 4.087 4.320 0.056 0.000 0.218 472 A C 2.055 179.699 177.584 0.099 0.000 1.175 472 A CA 2.925 55.020 52.037 0.095 0.000 0.628 472 A CB -0.821 18.277 19.000 0.163 0.000 0.814 472 A HN -0.526 7.580 8.150 0.079 0.091 0.444 473 L N -0.967 120.296 121.223 0.068 0.000 2.023 473 L HA -0.306 4.044 4.340 0.016 0.000 0.205 473 L C 1.746 178.613 176.870 -0.004 0.000 1.073 473 L CA 2.889 57.722 54.840 -0.011 0.000 0.745 473 L CB -0.958 41.011 42.059 -0.151 0.000 0.900 473 L HN -0.038 8.146 8.230 0.106 0.110 0.435 474 E N -1.142 119.026 120.200 -0.053 0.000 2.204 474 E HA -0.391 3.860 4.350 -0.165 0.000 0.195 474 E C 2.797 179.321 176.600 -0.127 0.000 0.990 474 E CA 3.241 59.575 56.400 -0.109 0.000 0.821 474 E CB -0.499 29.160 29.700 -0.067 0.000 0.750 474 E HN 0.507 8.746 8.360 -0.020 0.109 0.477 475 N N -1.036 117.625 118.700 -0.065 0.000 2.106 475 N HA -0.233 4.458 4.740 -0.081 0.000 0.188 475 N C 2.087 177.540 175.510 -0.096 0.000 1.029 475 N CA 2.965 55.974 53.050 -0.068 0.000 0.848 475 N CB 0.289 38.756 38.487 -0.034 0.000 1.007 475 N HN 0.153 8.296 8.380 -0.022 0.224 0.423 476 Y N -0.342 119.865 120.300 -0.156 0.000 2.293 476 Y HA -0.183 4.247 4.550 -0.201 0.000 0.291 476 Y C 1.781 177.596 175.900 -0.141 0.000 1.137 476 Y CA 2.295 60.292 58.100 -0.172 0.000 1.202 476 Y CB -0.344 38.009 38.460 -0.178 0.000 0.990 476 Y HN -0.559 7.796 8.280 0.125 0.000 0.537 477 I N -1.345 118.626 120.570 -0.998 0.000 2.361 477 I HA -0.418 3.068 4.170 -1.140 0.000 0.251 477 I C 1.972 177.849 176.117 -0.401 0.000 1.133 477 I CA 2.432 63.214 61.300 -0.864 0.000 1.413 477 I CB -1.732 35.896 38.000 -0.621 0.000 1.073 477 I HN -0.062 7.674 8.210 -0.764 0.015 0.424 478 T N 0.701 115.091 114.554 -0.273 0.000 2.684 478 T HA -0.405 3.858 4.350 -0.145 0.000 0.267 478 T C 1.555 176.178 174.700 -0.129 0.000 1.036 478 T CA 5.011 67.015 62.100 -0.161 0.000 1.148 478 T CB -0.329 68.468 68.868 -0.118 0.000 0.863 478 T HN -0.740 7.212 8.240 -0.275 0.122 0.436 479 A N 0.385 123.127 122.820 -0.130 0.000 1.972 479 A HA -0.251 4.046 4.320 -0.038 0.000 0.219 479 A C 1.767 179.317 177.584 -0.056 0.000 1.169 479 A CA 2.655 54.651 52.037 -0.068 0.000 0.635 479 A CB -0.959 18.004 19.000 -0.061 0.000 0.810 479 A HN -0.559 7.494 8.150 -0.161 0.000 0.446 480 L N -3.142 118.011 121.223 -0.117 0.000 2.046 480 L HA -0.367 3.953 4.340 -0.033 0.000 0.208 480 L C 2.650 179.478 176.870 -0.070 0.000 1.077 480 L CA 2.732 57.515 54.840 -0.094 0.000 0.747 480 L CB -0.193 41.752 42.059 -0.191 0.000 0.896 480 L HN -0.554 7.420 8.230 -0.200 0.136 0.432 481 Q N -4.085 115.662 119.800 -0.089 0.000 2.432 481 Q HA -0.112 4.197 4.340 -0.050 0.000 0.205 481 Q C 1.344 177.321 176.000 -0.039 0.000 0.945 481 Q CA 0.864 56.630 55.803 -0.061 0.000 0.924 481 Q CB -0.579 28.116 28.738 -0.073 0.000 1.016 481 Q HN -0.439 7.672 8.270 -0.123 0.086 0.503 482 A N 0.522 123.321 122.820 -0.034 0.000 1.909 482 A HA -0.262 4.048 4.320 -0.017 0.000 0.221 482 A C -0.146 177.434 177.584 -0.007 0.000 1.223 482 A CA 2.151 54.179 52.037 -0.015 0.000 0.658 482 A CB 0.071 19.072 19.000 0.002 0.000 0.831 482 A HN -0.436 7.502 8.150 -0.047 0.183 0.462 483 V N -5.260 114.652 119.914 -0.003 0.000 4.697 483 V HA -0.304 3.854 4.120 0.004 -0.036 0.409 483 V C -1.831 174.266 176.094 0.005 0.000 0.683 483 V CA -0.469 61.832 62.300 0.001 0.000 1.630 483 V CB -1.337 30.483 31.823 -0.005 0.000 1.964 483 V HN -0.087 8.138 8.190 -0.003 -0.037 0.478 484 P HA 0.365 4.792 4.420 0.013 0.000 0.281 484 P C -2.365 174.948 177.300 0.022 0.000 1.252 484 P CA -1.995 61.114 63.100 0.015 0.000 0.778 484 P CB 0.490 32.200 31.700 0.017 0.000 0.895 485 P HA 0.040 4.601 4.420 0.031 -0.123 0.277 485 P C -0.428 176.907 177.300 0.058 0.000 1.240 485 P CA -0.701 62.420 63.100 0.034 0.000 0.798 485 P CB 1.583 33.298 31.700 0.025 0.000 0.979 486 R N 1.127 121.678 120.500 0.086 0.000 2.565 486 R HA 0.409 4.805 4.340 0.095 0.000 0.286 486 R C -0.214 176.174 176.300 0.146 0.000 1.256 486 R CA -2.519 53.652 56.100 0.119 0.000 1.238 486 R CB -0.762 29.640 30.300 0.169 0.000 1.153 486 R HN 0.235 8.555 8.270 0.083 0.000 0.553 487 P HA -0.177 4.327 4.420 0.140 0.000 0.220 487 P C 0.121 177.558 177.300 0.227 0.000 1.144 487 P CA 2.488 65.672 63.100 0.142 0.000 0.800 487 P CB -0.198 31.557 31.700 0.092 0.000 0.772 488 R N -6.993 113.653 120.500 0.243 0.000 2.173 488 R HA -0.040 4.858 4.340 0.585 -0.206 0.208 488 R C 0.899 177.416 176.300 0.361 0.000 1.035 488 R CA 1.372 57.705 56.100 0.387 0.000 1.004 488 R CB -1.176 29.271 30.300 0.245 0.000 0.917 488 R HN 0.080 8.406 8.270 0.182 0.053 0.462 489 H N 0.290 119.420 119.070 0.100 0.000 2.431 489 H HA 0.025 4.542 4.556 -0.066 0.000 0.295 489 H C 1.774 177.089 175.328 -0.021 0.000 1.038 489 H CA 2.272 58.318 56.048 -0.003 0.000 1.360 489 H CB 2.208 31.976 29.762 0.009 0.000 1.433 489 H HN -0.277 8.048 8.280 0.284 0.125 0.536 490 V N -1.875 118.105 119.914 0.110 0.000 2.427 490 V HA -0.324 3.820 4.120 0.041 0.000 0.248 490 V C 0.857 176.981 176.094 0.050 0.000 1.051 490 V CA 2.470 64.830 62.300 0.101 0.000 1.048 490 V CB -0.977 30.972 31.823 0.210 0.000 0.666 490 V HN 0.442 8.635 8.190 0.188 0.109 0.456 491 F N -0.494 119.460 119.950 0.007 0.000 2.293 491 F HA -0.274 4.184 4.527 -0.116 0.000 0.300 491 F C 0.771 176.551 175.800 -0.033 0.000 1.086 491 F CA 2.097 60.070 58.000 -0.045 0.000 1.375 491 F CB -0.791 38.199 39.000 -0.017 0.000 1.045 491 F HN -0.629 7.833 8.300 0.292 0.013 0.516 492 N N 0.276 118.484 118.700 -0.819 0.000 2.062 492 N HA -0.380 3.713 4.740 -1.078 0.000 0.191 492 N C 1.863 177.182 175.510 -0.318 0.000 1.042 492 N CA 3.320 55.929 53.050 -0.734 0.000 0.845 492 N CB -0.002 38.230 38.487 -0.425 0.000 1.024 492 N HN -0.899 7.017 8.380 -0.524 0.149 0.424 493 M N 0.270 119.744 119.600 -0.209 0.000 2.195 493 M HA -0.408 4.023 4.480 -0.082 0.000 0.260 493 M C 2.063 178.321 176.300 -0.070 0.000 1.066 493 M CA 3.819 59.057 55.300 -0.103 0.000 1.089 493 M CB -0.150 32.422 32.600 -0.046 0.000 1.377 493 M HN -0.697 7.458 8.290 -0.225 0.000 0.411 494 L N -2.315 118.814 121.223 -0.158 0.000 1.994 494 L HA -0.399 3.865 4.340 -0.126 0.000 0.208 494 L C 1.606 178.513 176.870 0.063 0.000 1.071 494 L CA 4.190 58.966 54.840 -0.106 0.000 0.745 494 L CB -1.384 40.553 42.059 -0.203 0.000 0.892 494 L HN -0.321 7.669 8.230 -0.204 0.118 0.431 495 K N -2.521 117.877 120.400 -0.003 0.000 2.211 495 K HA -0.387 3.954 4.320 0.034 0.000 0.204 495 K C 2.292 178.887 176.600 -0.008 0.000 1.047 495 K CA 3.009 59.303 56.287 0.012 0.000 0.935 495 K CB -0.772 31.735 32.500 0.012 0.000 0.728 495 K HN -0.294 7.918 8.250 -0.064 0.000 0.452 496 K N -0.854 119.541 120.400 -0.009 0.000 2.044 496 K HA -0.216 4.094 4.320 -0.018 0.000 0.204 496 K C 2.315 178.926 176.600 0.018 0.000 1.049 496 K CA 2.042 58.328 56.287 -0.003 0.000 0.945 496 K CB -0.719 31.778 32.500 -0.005 0.000 0.724 496 K HN -0.602 7.498 8.250 -0.025 0.135 0.440 497 Y N 1.536 121.797 120.300 -0.065 0.000 2.224 497 Y HA -0.327 4.200 4.550 -0.038 0.000 0.289 497 Y C 1.771 177.643 175.900 -0.048 0.000 1.146 497 Y CA 2.877 60.945 58.100 -0.053 0.000 1.182 497 Y CB -0.045 38.378 38.460 -0.062 0.000 0.983 497 Y HN 0.209 8.482 8.280 0.176 0.112 0.524 498 V N 0.121 119.788 119.914 -0.412 0.000 2.261 498 V HA -0.523 3.089 4.120 -0.847 0.000 0.246 498 V C 2.031 177.962 176.094 -0.271 0.000 1.047 498 V CA 4.630 66.650 62.300 -0.467 0.000 1.015 498 V CB -0.800 30.928 31.823 -0.159 0.000 0.642 498 V HN 0.597 8.638 8.190 -0.045 0.122 0.446 499 R N -1.989 118.425 120.500 -0.142 0.000 2.159 499 R HA -0.404 3.896 4.340 -0.067 0.000 0.237 499 R C 2.395 178.637 176.300 -0.097 0.000 1.131 499 R CA 3.145 59.194 56.100 -0.086 0.000 0.982 499 R CB -0.528 29.745 30.300 -0.046 0.000 0.868 499 R HN -0.516 7.690 8.270 -0.107 0.000 0.453 500 A N -1.655 121.082 122.820 -0.138 0.000 1.872 500 A HA -0.164 4.111 4.320 -0.076 0.000 0.214 500 A C 1.696 179.195 177.584 -0.141 0.000 1.187 500 A CA 3.010 54.976 52.037 -0.117 0.000 0.614 500 A CB -0.749 18.194 19.000 -0.096 0.000 0.826 500 A HN -0.458 7.435 8.150 -0.174 0.153 0.442 501 E N -1.512 118.546 120.200 -0.236 0.000 2.204 501 E HA -0.462 3.795 4.350 -0.155 0.000 0.195 501 E C 2.317 178.856 176.600 -0.101 0.000 0.990 501 E CA 2.606 58.891 56.400 -0.193 0.000 0.821 501 E CB -0.829 28.698 29.700 -0.289 0.000 0.750 501 E HN -0.386 7.756 8.360 -0.364 0.000 0.477 502 Q N 0.108 119.856 119.800 -0.088 0.000 2.046 502 Q HA -0.301 4.028 4.340 -0.019 0.000 0.200 502 Q C 2.503 178.494 176.000 -0.015 0.000 0.975 502 Q CA 3.100 58.882 55.803 -0.036 0.000 0.836 502 Q CB -0.025 28.695 28.738 -0.030 0.000 0.896 502 Q HN -0.357 7.716 8.270 -0.124 0.122 0.428 503 K N -1.718 118.672 120.400 -0.017 0.000 2.152 503 K HA -0.315 4.030 4.320 0.042 0.000 0.206 503 K C 2.671 179.301 176.600 0.049 0.000 1.048 503 K CA 2.254 58.555 56.287 0.023 0.000 0.933 503 K CB -0.746 31.762 32.500 0.014 0.000 0.721 503 K HN -0.845 7.382 8.250 -0.039 0.000 0.447 504 D N -0.253 120.139 120.400 -0.013 0.000 2.097 504 D HA -0.253 4.366 4.640 -0.035 0.000 0.197 504 D C 1.840 178.156 176.300 0.026 0.000 0.984 504 D CA 3.324 57.306 54.000 -0.029 0.000 0.826 504 D CB 0.020 40.756 40.800 -0.106 0.000 0.973 504 D HN -0.560 7.671 8.370 -0.045 0.112 0.460 505 R N -0.480 120.026 120.500 0.010 0.000 2.080 505 R HA -0.374 3.982 4.340 0.027 0.000 0.236 505 R C 2.557 178.898 176.300 0.069 0.000 1.137 505 R CA 3.121 59.239 56.100 0.029 0.000 0.943 505 R CB -0.094 30.210 30.300 0.006 0.000 0.846 505 R HN -0.527 7.737 8.270 -0.011 0.000 0.431 506 Q N -2.979 116.860 119.800 0.065 0.000 2.226 506 Q HA -0.273 4.101 4.340 0.057 0.000 0.204 506 Q C 2.567 178.620 176.000 0.088 0.000 0.975 506 Q CA 2.768 58.610 55.803 0.066 0.000 0.866 506 Q CB -0.477 28.288 28.738 0.046 0.000 0.915 506 Q HN -0.407 7.892 8.270 0.048 0.000 0.440 507 H N 0.381 119.469 119.070 0.030 0.000 2.423 507 H HA -0.174 4.415 4.556 0.055 0.000 0.297 507 H C 2.313 177.686 175.328 0.075 0.000 1.075 507 H CA 3.961 60.035 56.048 0.043 0.000 1.342 507 H CB 0.443 30.209 29.762 0.007 0.000 1.395 507 H HN -0.296 7.972 8.280 0.203 0.134 0.530 508 T N 2.643 117.305 114.554 0.181 0.000 2.746 508 T HA -0.324 4.091 4.350 0.108 0.000 0.267 508 T C 1.526 176.327 174.700 0.169 0.000 1.039 508 T CA 4.841 67.025 62.100 0.141 0.000 1.142 508 T CB -0.252 68.701 68.868 0.141 0.000 0.866 508 T HN -0.310 7.904 8.240 0.168 0.128 0.444 509 L N 0.186 121.530 121.223 0.201 0.000 2.013 509 L HA -0.444 4.161 4.340 0.442 0.000 0.212 509 L C 1.570 178.570 176.870 0.217 0.000 1.073 509 L CA 3.896 58.891 54.840 0.258 0.000 0.753 509 L CB -0.633 41.516 42.059 0.150 0.000 0.890 509 L HN -0.614 7.712 8.230 0.160 0.000 0.432 510 K N -1.693 118.775 120.400 0.114 0.000 2.097 510 K HA -0.297 4.063 4.320 0.067 0.000 0.206 510 K C 2.432 179.106 176.600 0.124 0.000 1.049 510 K CA 3.409 59.734 56.287 0.063 0.000 0.933 510 K CB -0.289 32.158 32.500 -0.089 0.000 0.717 510 K HN -0.791 7.505 8.250 0.076 0.000 0.442 511 H N 0.678 119.765 119.070 0.029 0.000 2.389 511 H HA -0.180 4.407 4.556 0.051 0.000 0.299 511 H C 2.432 177.815 175.328 0.090 0.000 1.081 511 H CA 4.287 60.354 56.048 0.031 0.000 1.345 511 H CB -0.145 29.589 29.762 -0.047 0.000 1.393 511 H HN -0.814 7.504 8.280 0.249 0.112 0.520 512 F N 0.214 120.253 119.950 0.149 0.000 2.069 512 F HA -0.404 4.173 4.527 0.083 0.000 0.298 512 F C 2.167 177.997 175.800 0.051 0.000 1.113 512 F CA 3.780 61.830 58.000 0.084 0.000 1.214 512 F CB -0.237 38.800 39.000 0.062 0.000 0.978 512 F HN -0.002 8.370 8.300 0.307 0.112 0.474 513 E N -2.691 117.669 120.200 0.267 0.000 2.158 513 E HA -0.298 4.118 4.350 0.111 0.000 0.191 513 E C 2.257 178.912 176.600 0.092 0.000 0.982 513 E CA 2.810 59.292 56.400 0.135 0.000 0.823 513 E CB -0.152 29.603 29.700 0.091 0.000 0.766 513 E HN -0.615 7.913 8.360 0.281 0.000 0.468 514 H N 1.304 120.371 119.070 -0.005 0.000 2.270 514 H HA -0.242 4.279 4.556 -0.058 0.000 0.299 514 H C 1.933 177.215 175.328 -0.075 0.000 1.077 514 H CA 3.730 59.731 56.048 -0.077 0.000 1.294 514 H CB 0.736 30.386 29.762 -0.186 0.000 1.371 514 H HN -0.137 8.190 8.280 0.199 0.073 0.491 515 V N -1.237 118.690 119.914 0.021 0.000 2.594 515 V HA -0.321 3.766 4.120 -0.056 0.000 0.253 515 V C 1.828 177.912 176.094 -0.017 0.000 1.069 515 V CA 3.539 65.831 62.300 -0.013 0.000 1.082 515 V CB -0.282 31.561 31.823 0.034 0.000 0.680 515 V HN 0.271 8.407 8.190 0.087 0.106 0.469 516 R N -1.556 118.957 120.500 0.022 0.000 2.189 516 R HA -0.197 4.160 4.340 0.029 0.000 0.223 516 R C 1.284 177.566 176.300 -0.029 0.000 1.092 516 R CA 2.725 58.837 56.100 0.020 0.000 0.989 516 R CB -0.113 30.219 30.300 0.053 0.000 0.876 516 R HN -0.494 7.691 8.270 0.060 0.121 0.457 517 M N -1.428 118.124 119.600 -0.080 0.000 2.299 517 M HA -0.093 4.347 4.480 -0.068 0.000 0.264 517 M C 1.323 177.548 176.300 -0.124 0.000 1.095 517 M CA 3.059 58.296 55.300 -0.105 0.000 1.165 517 M CB 1.163 33.679 32.600 -0.141 0.000 1.349 517 M HN -0.432 7.633 8.290 -0.102 0.164 0.446 518 V N -4.705 115.097 119.914 -0.185 0.000 2.346 518 V HA -0.110 3.933 4.120 -0.129 0.000 0.244 518 V C 0.381 176.426 176.094 -0.082 0.000 1.037 518 V CA 2.150 64.358 62.300 -0.152 0.000 1.029 518 V CB 0.861 32.557 31.823 -0.211 0.000 0.663 518 V HN -0.285 7.752 8.190 -0.255 0.000 0.454 519 D N -0.567 119.795 120.400 -0.065 0.000 2.502 519 D HA 0.580 5.204 4.640 -0.027 0.000 0.301 519 D C -1.930 174.362 176.300 -0.012 0.000 1.202 519 D CA -2.421 51.562 54.000 -0.029 0.000 0.878 519 D CB 0.323 41.114 40.800 -0.015 0.000 1.062 519 D HN 0.007 8.212 8.370 -0.081 0.117 0.499 520 P HA -0.225 4.259 4.420 0.008 -0.059 0.218 520 P C 1.413 178.718 177.300 0.009 0.000 1.149 520 P CA 2.216 65.316 63.100 0.000 0.000 0.817 520 P CB 0.450 32.145 31.700 -0.008 0.000 0.785 521 K N -1.763 118.639 120.400 0.004 0.000 1.985 521 K HA -0.328 3.997 4.320 0.008 0.000 0.210 521 K C 1.901 178.510 176.600 0.015 0.000 1.047 521 K CA 3.493 59.785 56.287 0.008 0.000 0.932 521 K CB -0.614 31.887 32.500 0.003 0.000 0.716 521 K HN 0.450 8.676 8.250 -0.002 0.022 0.439 522 K N -1.884 118.524 120.400 0.014 0.000 2.228 522 K HA -0.101 4.230 4.320 0.018 0.000 0.202 522 K C 1.836 178.455 176.600 0.031 0.000 1.051 522 K CA 2.192 58.490 56.287 0.018 0.000 0.960 522 K CB -1.280 31.227 32.500 0.012 0.000 0.743 522 K HN -0.420 7.835 8.250 0.008 0.000 0.458 523 A N -0.238 122.605 122.820 0.037 0.000 1.917 523 A HA -0.381 3.979 4.320 0.067 0.000 0.219 523 A C 1.449 179.094 177.584 0.102 0.000 1.182 523 A CA 3.091 55.169 52.037 0.069 0.000 0.633 523 A CB -0.858 18.183 19.000 0.068 0.000 0.819 523 A HN 0.437 8.479 8.150 0.025 0.124 0.448 524 A N -4.072 118.792 122.820 0.073 0.000 1.968 524 A HA -0.196 4.183 4.320 0.099 0.000 0.217 524 A C 1.668 179.294 177.584 0.070 0.000 1.169 524 A CA 2.582 54.663 52.037 0.074 0.000 0.638 524 A CB -0.653 18.372 19.000 0.043 0.000 0.812 524 A HN -0.601 7.572 8.150 0.051 0.008 0.446 525 Q N -2.913 116.918 119.800 0.051 0.000 2.187 525 Q HA -0.127 4.236 4.340 0.040 0.000 0.199 525 Q C 2.326 178.350 176.000 0.041 0.000 0.957 525 Q CA 1.898 57.725 55.803 0.040 0.000 0.857 525 Q CB 0.298 29.052 28.738 0.025 0.000 0.929 525 Q HN -0.661 7.496 8.270 0.045 0.140 0.453 526 I N -5.118 115.476 120.570 0.040 0.000 3.251 526 I HA -0.074 4.094 4.170 -0.003 0.000 0.277 526 I C 0.775 176.906 176.117 0.024 0.000 1.268 526 I CA 1.190 62.496 61.300 0.009 0.000 1.449 526 I CB -0.441 37.548 38.000 -0.018 0.000 1.083 526 I HN 0.582 8.714 8.210 0.047 0.106 0.464 527 R N 0.984 121.568 120.500 0.140 0.000 2.134 527 R HA -0.530 4.182 4.340 0.620 0.000 0.248 527 R C 2.208 178.650 176.300 0.236 0.000 1.143 527 R CA 4.647 60.957 56.100 0.350 0.000 0.957 527 R CB -0.755 29.738 30.300 0.322 0.000 0.867 527 R HN -0.421 7.770 8.270 0.135 0.160 0.441 528 S N -1.441 114.337 115.700 0.129 0.000 2.400 528 S HA -0.322 4.221 4.470 0.122 0.000 0.232 528 S C 1.799 176.428 174.600 0.049 0.000 1.025 528 S CA 3.430 61.685 58.200 0.093 0.000 0.993 528 S CB -0.322 62.915 63.200 0.060 0.000 0.808 528 S HN 0.040 8.413 8.310 0.107 0.002 0.478 529 Q N 2.148 121.943 119.800 -0.009 0.000 2.062 529 Q HA -0.167 4.155 4.340 -0.030 0.000 0.196 529 Q C 2.264 178.170 176.000 -0.157 0.000 0.967 529 Q CA 2.950 58.710 55.803 -0.071 0.000 0.832 529 Q CB -0.130 28.547 28.738 -0.102 0.000 0.899 529 Q HN -0.128 7.992 8.270 -0.004 0.147 0.442 530 V N 0.884 120.622 119.914 -0.293 0.000 2.490 530 V HA -0.519 3.284 4.120 -0.530 0.000 0.250 530 V C 2.179 178.142 176.094 -0.219 0.000 1.061 530 V CA 3.966 65.937 62.300 -0.548 0.000 1.064 530 V CB -0.250 30.707 31.823 -1.443 0.000 0.670 530 V HN 0.160 8.197 8.190 -0.254 0.000 0.461 531 M N -1.478 118.152 119.600 0.050 0.000 2.067 531 M HA -0.344 4.347 4.480 0.351 0.000 0.260 531 M C 2.186 178.571 176.300 0.142 0.000 1.069 531 M CA 3.674 59.108 55.300 0.224 0.000 1.117 531 M CB -0.583 32.158 32.600 0.236 0.000 1.334 531 M HN 0.216 8.521 8.290 0.058 0.020 0.407 532 T N -0.097 114.519 114.554 0.104 0.000 2.849 532 T HA -0.405 4.003 4.350 0.096 0.000 0.270 532 T C 1.869 176.655 174.700 0.143 0.000 1.066 532 T CA 4.214 66.377 62.100 0.105 0.000 1.130 532 T CB -0.222 68.696 68.868 0.084 0.000 0.864 532 T HN -0.560 7.729 8.240 0.081 0.000 0.481 533 H N 1.950 121.011 119.070 -0.015 0.000 2.319 533 H HA -0.277 4.262 4.556 -0.027 0.000 0.299 533 H C 2.220 177.551 175.328 0.005 0.000 1.092 533 H CA 4.033 60.063 56.048 -0.030 0.000 1.302 533 H CB -0.183 29.525 29.762 -0.090 0.000 1.373 533 H HN -0.520 7.716 8.280 0.170 0.146 0.497 534 L N -2.371 118.933 121.223 0.134 0.000 2.017 534 L HA -0.358 4.015 4.340 0.056 0.000 0.208 534 L C 2.101 179.012 176.870 0.069 0.000 1.073 534 L CA 3.608 58.499 54.840 0.085 0.000 0.745 534 L CB -0.706 41.419 42.059 0.111 0.000 0.894 534 L HN -0.532 7.800 8.230 0.171 0.000 0.432 535 R N -2.195 118.357 120.500 0.087 0.000 2.081 535 R HA -0.310 4.092 4.340 0.104 0.000 0.235 535 R C 2.565 178.922 176.300 0.094 0.000 1.131 535 R CA 1.737 57.893 56.100 0.095 0.000 0.960 535 R CB -1.326 29.027 30.300 0.089 0.000 0.856 535 R HN -0.521 7.810 8.270 0.101 0.000 0.436 536 V N 0.605 120.554 119.914 0.059 0.000 2.392 536 V HA -0.442 3.704 4.120 0.044 0.000 0.249 536 V C 2.269 178.377 176.094 0.023 0.000 1.059 536 V CA 4.139 66.456 62.300 0.028 0.000 1.051 536 V CB -0.492 31.318 31.823 -0.020 0.000 0.658 536 V HN 0.485 8.511 8.190 0.063 0.202 0.455 537 I N 0.679 121.259 120.570 0.018 0.000 2.127 537 I HA -0.524 3.635 4.170 -0.018 0.000 0.241 537 I C 1.959 178.156 176.117 0.133 0.000 1.075 537 I CA 4.709 66.029 61.300 0.034 0.000 1.334 537 I CB 0.075 38.089 38.000 0.024 0.000 1.040 537 I HN -0.546 7.553 8.210 0.009 0.116 0.405 538 Y N -0.482 119.810 120.300 -0.013 0.000 2.243 538 Y HA -0.292 4.254 4.550 -0.005 0.000 0.293 538 Y C 2.369 178.282 175.900 0.023 0.000 1.124 538 Y CA 1.659 59.761 58.100 0.003 0.000 1.159 538 Y CB 0.065 38.531 38.460 0.011 0.000 1.008 538 Y HN -0.820 7.609 8.280 0.249 0.000 0.527 539 E N -0.815 119.470 120.200 0.143 0.000 2.051 539 E HA -0.440 3.950 4.350 0.066 0.000 0.192 539 E C 2.758 179.386 176.600 0.046 0.000 0.991 539 E CA 3.340 59.786 56.400 0.077 0.000 0.799 539 E CB -0.195 29.551 29.700 0.077 0.000 0.748 539 E HN 0.656 9.000 8.360 0.173 0.120 0.449 540 R N -2.210 118.321 120.500 0.052 0.000 2.105 540 R HA -0.279 4.091 4.340 0.050 0.000 0.239 540 R C 2.217 178.562 176.300 0.075 0.000 1.135 540 R CA 2.245 58.379 56.100 0.056 0.000 0.967 540 R CB -0.410 29.922 30.300 0.054 0.000 0.861 540 R HN 0.281 8.454 8.270 0.057 0.132 0.442 541 M N -0.385 119.249 119.600 0.056 0.000 2.202 541 M HA -0.271 4.351 4.480 0.237 0.000 0.262 541 M C 1.703 178.012 176.300 0.016 0.000 1.063 541 M CA 3.926 59.264 55.300 0.063 0.000 1.097 541 M CB -0.160 32.383 32.600 -0.095 0.000 1.382 541 M HN -0.559 7.647 8.290 0.035 0.105 0.413 542 N N -1.884 116.806 118.700 -0.016 0.000 2.270 542 N HA -0.248 4.494 4.740 0.004 0.000 0.181 542 N C 2.223 177.764 175.510 0.051 0.000 1.016 542 N CA 3.276 56.333 53.050 0.010 0.000 0.870 542 N CB -0.158 38.335 38.487 0.009 0.000 0.979 542 N HN -0.347 7.888 8.380 -0.024 0.130 0.431 543 Q N 0.349 120.177 119.800 0.047 0.000 2.079 543 Q HA -0.250 4.125 4.340 0.057 0.000 0.200 543 Q C 2.381 178.406 176.000 0.041 0.000 0.974 543 Q CA 3.142 58.975 55.803 0.050 0.000 0.840 543 Q CB -0.088 28.675 28.738 0.042 0.000 0.898 543 Q HN -0.656 7.507 8.270 0.043 0.132 0.430 544 S N 0.914 116.630 115.700 0.027 0.000 2.382 544 S HA -0.282 4.182 4.470 -0.009 0.000 0.228 544 S C 1.897 176.475 174.600 -0.037 0.000 1.027 544 S CA 4.155 62.344 58.200 -0.018 0.000 0.991 544 S CB -0.323 62.813 63.200 -0.107 0.000 0.823 544 S HN -0.339 8.000 8.310 0.049 0.000 0.469 545 L N -0.494 120.688 121.223 -0.067 0.000 2.083 545 L HA -0.322 3.797 4.340 -0.368 0.000 0.209 545 L C 2.111 178.907 176.870 -0.123 0.000 1.083 545 L CA 3.071 57.767 54.840 -0.241 0.000 0.752 545 L CB -0.439 41.506 42.059 -0.189 0.000 0.899 545 L HN -0.633 7.572 8.230 -0.024 0.010 0.433 546 S N -0.971 114.824 115.700 0.159 0.000 2.383 546 S HA -0.257 4.519 4.470 0.509 0.000 0.227 546 S C 1.812 176.497 174.600 0.142 0.000 1.026 546 S CA 3.388 61.743 58.200 0.258 0.000 0.981 546 S CB -0.476 62.817 63.200 0.156 0.000 0.818 546 S HN -0.781 7.482 8.310 0.116 0.116 0.472 547 L N -0.335 120.924 121.223 0.060 0.000 2.046 547 L HA -0.261 4.091 4.340 0.020 0.000 0.208 547 L C 1.958 178.838 176.870 0.017 0.000 1.077 547 L CA 3.044 57.897 54.840 0.021 0.000 0.747 547 L CB -0.208 41.842 42.059 -0.015 0.000 0.896 547 L HN -0.678 7.472 8.230 0.047 0.108 0.432 548 L N -2.315 118.923 121.223 0.026 0.000 2.179 548 L HA -0.072 4.278 4.340 0.015 0.000 0.208 548 L C 1.784 178.672 176.870 0.031 0.000 1.096 548 L CA 2.838 57.696 54.840 0.029 0.000 0.779 548 L CB -0.857 41.274 42.059 0.121 0.000 0.922 548 L HN -0.580 7.661 8.230 0.018 0.000 0.443 549 Y N -0.764 119.559 120.300 0.039 0.000 2.365 549 Y HA -0.358 4.207 4.550 0.024 0.000 0.287 549 Y C 1.517 177.425 175.900 0.013 0.000 1.162 549 Y CA 2.242 60.355 58.100 0.022 0.000 1.260 549 Y CB -1.235 37.232 38.460 0.013 0.000 0.976 549 Y HN 0.626 8.713 8.280 -0.005 0.190 0.548 550 N N -3.127 115.667 118.700 0.156 0.000 2.247 550 N HA -0.257 4.531 4.740 0.080 0.000 0.189 550 N C 0.516 176.067 175.510 0.069 0.000 1.009 550 N CA 2.062 55.162 53.050 0.084 0.000 0.872 550 N CB 0.406 38.918 38.487 0.041 0.000 0.980 550 N HN -0.630 7.682 8.380 0.136 0.149 0.436 551 V N 0.060 120.020 119.914 0.077 0.000 2.184 551 V HA 0.374 4.521 4.120 0.046 0.000 0.262 551 V C -1.571 174.574 176.094 0.086 0.000 1.209 551 V CA -2.564 59.772 62.300 0.061 0.000 1.070 551 V CB -0.227 31.621 31.823 0.042 0.000 1.244 551 V HN -0.145 7.943 8.190 0.087 0.155 0.477 552 P HA -0.276 4.224 4.420 0.134 0.000 0.218 552 P C 1.028 178.372 177.300 0.072 0.000 1.146 552 P CA 2.783 65.936 63.100 0.089 0.000 0.820 552 P CB -0.155 31.574 31.700 0.049 0.000 0.778 553 A N -2.207 120.645 122.820 0.053 0.000 1.855 553 A HA -0.174 4.168 4.320 0.037 0.000 0.215 553 A C 2.036 179.648 177.584 0.046 0.000 1.191 553 A CA 2.640 54.702 52.037 0.042 0.000 0.613 553 A CB -0.569 18.449 19.000 0.031 0.000 0.829 553 A HN 0.105 8.247 8.150 0.049 0.037 0.442 554 V N -0.416 119.528 119.914 0.050 0.000 2.407 554 V HA -0.553 3.594 4.120 0.046 0.000 0.245 554 V C 1.661 177.788 176.094 0.054 0.000 1.041 554 V CA 3.622 65.953 62.300 0.051 0.000 1.040 554 V CB -0.112 31.743 31.823 0.052 0.000 0.671 554 V HN -0.802 7.418 8.190 0.049 0.000 0.455 555 A N -1.307 121.555 122.820 0.070 0.000 1.986 555 A HA -0.346 3.968 4.320 -0.010 0.000 0.220 555 A C 1.701 179.339 177.584 0.090 0.000 1.171 555 A CA 3.608 55.687 52.037 0.070 0.000 0.640 555 A CB -0.845 18.280 19.000 0.208 0.000 0.811 555 A HN 0.804 8.887 8.150 0.081 0.115 0.451 556 E N -3.526 116.732 120.200 0.096 0.000 2.170 556 E HA -0.260 4.151 4.350 0.103 0.000 0.191 556 E C 1.970 178.590 176.600 0.034 0.000 0.981 556 E CA 2.914 59.359 56.400 0.076 0.000 0.830 556 E CB -0.580 29.157 29.700 0.062 0.000 0.775 556 E HN -0.420 7.975 8.360 0.091 0.020 0.470 557 E N -0.629 119.586 120.200 0.025 0.000 2.072 557 E HA -0.210 4.137 4.350 -0.006 0.000 0.190 557 E C 2.521 179.110 176.600 -0.019 0.000 0.982 557 E CA 2.726 59.129 56.400 0.004 0.000 0.803 557 E CB -0.016 29.693 29.700 0.015 0.000 0.755 557 E HN -0.795 7.492 8.360 0.037 0.095 0.453 558 I N -3.880 116.690 120.570 -0.000 0.000 2.353 558 I HA -0.110 4.247 4.170 -0.020 -0.199 0.248 558 I C 1.916 178.003 176.117 -0.049 0.000 1.119 558 I CA 2.592 63.886 61.300 -0.009 0.000 1.417 558 I CB -0.419 37.602 38.000 0.035 0.000 1.078 558 I HN 0.521 8.743 8.210 0.019 0.000 0.421 559 Q N 0.133 119.912 119.800 -0.034 0.000 2.084 559 Q HA -0.366 3.943 4.340 -0.052 0.000 0.202 559 Q C 2.820 178.796 176.000 -0.039 0.000 0.978 559 Q CA 3.274 59.059 55.803 -0.030 0.000 0.844 559 Q CB -1.053 27.704 28.738 0.032 0.000 0.898 559 Q HN -0.328 7.935 8.270 -0.012 0.000 0.426 560 D N -0.659 119.715 120.400 -0.043 0.000 2.097 560 D HA -0.259 4.358 4.640 -0.037 0.000 0.195 560 D C 2.158 178.390 176.300 -0.113 0.000 0.989 560 D CA 3.861 57.826 54.000 -0.058 0.000 0.827 560 D CB 0.202 40.973 40.800 -0.048 0.000 0.966 560 D HN -0.638 7.715 8.370 -0.030 0.000 0.456 561 E N -0.797 119.290 120.200 -0.189 0.000 2.158 561 E HA -0.198 3.982 4.350 -0.282 0.000 0.191 561 E C 2.639 179.010 176.600 -0.382 0.000 0.982 561 E CA 2.442 58.629 56.400 -0.354 0.000 0.823 561 E CB 0.063 29.421 29.700 -0.571 0.000 0.766 561 E HN -0.753 7.507 8.360 -0.167 0.000 0.468 562 V N 1.651 121.423 119.914 -0.236 0.000 2.261 562 V HA -0.478 3.654 4.120 0.020 0.000 0.246 562 V C 1.749 177.825 176.094 -0.030 0.000 1.047 562 V CA 5.082 67.346 62.300 -0.061 0.000 1.015 562 V CB -0.365 31.460 31.823 0.003 0.000 0.642 562 V HN 0.505 8.467 8.190 -0.189 0.115 0.446 563 D N -1.531 118.845 120.400 -0.040 0.000 2.149 563 D HA -0.296 4.343 4.640 -0.002 0.000 0.198 563 D C 2.362 178.650 176.300 -0.020 0.000 0.990 563 D CA 3.362 57.352 54.000 -0.017 0.000 0.839 563 D CB -0.009 40.784 40.800 -0.012 0.000 0.948 563 D HN -0.209 8.130 8.370 -0.052 0.000 0.460 564 E N -2.145 118.024 120.200 -0.052 0.000 2.208 564 E HA -0.232 4.101 4.350 -0.028 0.000 0.193 564 E C 2.362 178.942 176.600 -0.033 0.000 0.988 564 E CA 2.188 58.558 56.400 -0.049 0.000 0.828 564 E CB 0.149 29.802 29.700 -0.079 0.000 0.763 564 E HN -0.668 7.550 8.360 -0.080 0.095 0.478 565 L N -1.974 119.231 121.223 -0.029 0.000 2.179 565 L HA -0.067 4.296 4.340 0.039 0.000 0.208 565 L C 0.912 177.821 176.870 0.064 0.000 1.096 565 L CA 2.856 57.724 54.840 0.046 0.000 0.779 565 L CB -0.005 42.156 42.059 0.171 0.000 0.922 565 L HN -0.460 7.578 8.230 -0.059 0.156 0.443 566 L N -3.988 117.264 121.223 0.049 0.000 2.446 566 L HA -0.096 4.274 4.340 0.051 0.000 0.219 566 L C 2.553 179.443 176.870 0.033 0.000 1.116 566 L CA 1.793 56.660 54.840 0.045 0.000 0.844 566 L CB -0.250 41.834 42.059 0.042 0.000 0.970 566 L HN -0.546 7.706 8.230 0.035 0.000 0.457 567 Q N 0.144 119.959 119.800 0.024 0.000 2.112 567 Q HA -0.377 3.976 4.340 0.023 0.000 0.206 567 Q C 1.380 177.392 176.000 0.021 0.000 0.987 567 Q CA 2.818 58.633 55.803 0.020 0.000 0.858 567 Q CB -0.605 28.140 28.738 0.011 0.000 0.905 567 Q HN -0.390 7.854 8.270 0.019 0.037 0.420 568 K N -2.452 117.961 120.400 0.022 0.000 2.147 568 K HA -0.181 4.150 4.320 0.017 0.000 0.205 568 K C 0.192 176.806 176.600 0.022 0.000 1.049 568 K CA 1.180 57.480 56.287 0.021 0.000 0.936 568 K CB -0.195 32.320 32.500 0.024 0.000 0.722 568 K HN 0.014 8.274 8.250 0.023 0.004 0.446 569 E N 0.000 120.215 120.200 0.026 0.000 2.725 569 E HA 0.000 4.363 4.350 0.021 0.000 0.291 569 E CA 0.000 56.414 56.400 0.023 0.000 0.976 569 E CB 0.000 29.716 29.700 0.027 0.000 0.812 569 E HN 0.000 8.229 8.360 0.030 0.149 0.440