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 1kul_1_A DATA FIRST_RESID 509 DATA SEQUENCE cTTPTAVAVT FDLTATTTYG ENIYLVGSIS QLGDWETSDG IALSADKYTS DATA SEQUENCE SDPLWYVTVT LPAGESFEYK FIRIESDDSV EWESDPNREY TVPQAcGTST DATA SEQUENCE ATVTDTWR 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 509 c HA 0.000 4.581 4.570 0.019 0.000 0.325 509 c C 0.000 174.102 174.090 0.021 0.000 1.270 509 c CA 0.000 56.342 56.329 0.022 0.000 1.963 509 c CB 0.000 42.527 42.510 0.028 0.000 2.134 510 T N 3.653 118.218 114.554 0.018 0.000 2.899 510 T HA 0.293 4.652 4.350 0.015 0.000 0.295 510 T C 0.026 174.738 174.700 0.020 0.000 1.033 510 T CA 0.637 62.747 62.100 0.016 0.000 1.084 510 T CB 0.627 69.502 68.868 0.012 0.000 0.979 510 T HN 0.533 8.783 8.240 0.017 0.000 0.532 511 T N 0.481 115.047 114.554 0.019 0.000 0.541 511 T HA -0.332 4.031 4.350 0.021 0.000 0.774 511 T C -2.108 172.609 174.700 0.029 0.000 0.992 511 T CA 0.781 62.895 62.100 0.022 0.000 4.077 511 T CB 0.166 69.045 68.868 0.020 0.000 2.303 511 T HN 0.016 8.266 8.240 0.017 0.000 0.398 512 P HA 0.046 4.492 4.420 0.045 0.000 0.271 512 P C -1.001 176.331 177.300 0.053 0.000 1.226 512 P CA -0.240 62.888 63.100 0.048 0.000 0.765 512 P CB 0.313 32.047 31.700 0.057 0.000 0.835 513 T N -0.372 114.216 114.554 0.057 0.000 2.461 513 T HA -0.391 3.987 4.350 0.047 0.000 0.216 513 T C -0.069 174.673 174.700 0.069 0.000 1.197 513 T CA 1.147 63.283 62.100 0.060 0.000 3.451 513 T CB -0.874 68.034 68.868 0.068 0.000 0.826 513 T HN 0.002 8.274 8.240 0.053 0.000 0.292 514 A N 5.795 128.643 122.820 0.047 0.000 2.409 514 A HA 0.163 4.593 4.320 0.031 -0.091 0.267 514 A C -1.906 175.692 177.584 0.024 0.000 1.127 514 A CA 0.254 52.309 52.037 0.030 0.000 0.795 514 A CB 0.938 19.947 19.000 0.015 0.000 1.061 514 A HN -0.589 7.583 8.150 0.038 0.001 0.502 515 V N 1.806 121.726 119.914 0.011 0.000 2.407 515 V HA 0.014 4.137 4.120 0.006 0.000 0.291 515 V C -0.873 175.166 176.094 -0.091 0.000 1.018 515 V CA -2.025 60.275 62.300 -0.001 0.000 0.842 515 V CB 2.716 34.595 31.823 0.094 0.000 0.996 515 V HN 0.114 8.235 8.190 -0.003 0.067 0.426 516 A N 7.978 130.738 122.820 -0.100 0.000 2.396 516 A HA -0.015 4.377 4.320 -0.123 -0.146 0.279 516 A C -1.668 175.743 177.584 -0.288 0.000 1.165 516 A CA -0.335 51.615 52.037 -0.146 0.000 0.824 516 A CB 0.263 19.205 19.000 -0.096 0.000 1.100 516 A HN 0.255 8.271 8.150 -0.066 0.095 0.516 517 V N 5.738 125.390 119.914 -0.437 0.000 2.370 517 V HA 0.229 3.885 4.120 -0.696 0.047 0.279 517 V C -0.336 175.081 176.094 -1.128 0.000 1.029 517 V CA -2.141 59.686 62.300 -0.788 0.000 0.870 517 V CB 0.614 31.836 31.823 -1.001 0.000 0.984 517 V HN 0.086 7.997 8.190 -0.304 0.097 0.451 518 T N 6.318 120.397 114.554 -0.793 0.000 2.907 518 T HA 0.319 4.522 4.350 -0.633 -0.233 0.298 518 T C -0.716 173.434 174.700 -0.917 0.000 1.017 518 T CA -0.727 60.961 62.100 -0.687 0.000 1.118 518 T CB 0.625 69.382 68.868 -0.186 0.000 0.948 518 T HN -0.145 7.771 8.240 -0.540 0.000 0.531 519 F N 1.490 121.431 119.950 -0.015 0.000 2.382 519 F HA 0.542 5.379 4.527 -0.017 -0.319 0.361 519 F C -0.552 175.187 175.800 -0.101 0.000 1.109 519 F CA -2.280 55.710 58.000 -0.018 0.000 1.031 519 F CB 1.553 40.584 39.000 0.053 0.000 1.234 519 F HN 0.404 8.562 8.300 -0.186 0.029 0.445 520 D N 2.191 122.535 120.400 -0.094 0.000 2.349 520 D HA 0.284 4.902 4.640 -0.289 -0.152 0.232 520 D C -0.247 176.043 176.300 -0.016 0.000 1.071 520 D CA -1.076 52.776 54.000 -0.247 0.000 0.832 520 D CB 0.939 41.424 40.800 -0.524 0.000 1.086 520 D HN -0.105 8.222 8.370 -0.072 0.000 0.504 521 L N 3.087 124.380 121.223 0.117 0.000 2.425 521 L HA 0.837 5.547 4.340 0.069 -0.329 0.225 521 L C 1.101 177.982 176.870 0.018 0.000 1.222 521 L CA -0.487 54.414 54.840 0.102 0.000 0.832 521 L CB 1.119 43.285 42.059 0.178 0.000 1.238 521 L HN 0.448 8.770 8.230 0.246 0.055 0.533 522 T N -1.926 112.624 114.554 -0.006 0.000 3.201 522 T HA 0.407 4.970 4.350 -0.111 -0.279 0.338 522 T C -1.875 172.791 174.700 -0.057 0.000 1.095 522 T CA -0.716 61.349 62.100 -0.058 0.000 1.426 522 T CB -0.484 68.370 68.868 -0.024 0.000 0.956 522 T HN -0.161 8.092 8.240 0.021 0.000 0.551 523 A N 2.836 125.545 122.820 -0.184 0.000 2.500 523 A HA 0.291 4.628 4.320 0.029 0.000 0.288 523 A C -1.681 175.694 177.584 -0.349 0.000 1.045 523 A CA 0.344 52.331 52.037 -0.083 0.000 0.830 523 A CB 3.099 22.192 19.000 0.154 0.000 1.337 523 A HN 0.386 8.308 8.150 -0.380 0.000 0.400 524 T N 4.766 119.274 114.554 -0.077 0.000 3.418 524 T HA -0.000 4.482 4.350 0.220 0.000 0.239 524 T C -0.872 174.032 174.700 0.339 0.000 0.905 524 T CA -1.311 60.885 62.100 0.160 0.000 0.929 524 T CB -1.869 67.097 68.868 0.164 0.000 1.121 524 T HN 0.318 8.567 8.240 0.015 0.000 0.608 525 T N 4.676 119.445 114.554 0.358 0.000 2.817 525 T HA 0.074 4.593 4.350 0.282 0.000 0.293 525 T C -0.847 174.049 174.700 0.326 0.000 0.964 525 T CA 0.958 63.245 62.100 0.311 0.000 1.085 525 T CB 0.956 69.958 68.868 0.223 0.000 0.921 525 T HN -0.583 7.684 8.240 0.240 0.117 0.502 526 T N 4.832 119.516 114.554 0.218 0.000 3.604 526 T HA 0.141 4.567 4.350 0.126 0.000 0.305 526 T C -0.756 174.024 174.700 0.134 0.000 0.978 526 T CA -0.557 61.616 62.100 0.122 0.000 0.999 526 T CB 0.097 68.973 68.868 0.014 0.000 1.204 526 T HN 0.336 8.700 8.240 0.207 0.000 0.476 527 Y N 4.198 124.555 120.300 0.096 0.000 3.007 527 Y HA -0.071 4.521 4.550 0.069 0.000 0.390 527 Y C 0.062 176.008 175.900 0.076 0.000 1.065 527 Y CA -2.398 55.753 58.100 0.085 0.000 1.845 527 Y CB -1.609 36.916 38.460 0.107 0.000 1.828 527 Y HN -0.109 8.369 8.280 0.330 0.000 0.458 528 G N -0.379 108.589 108.800 0.279 0.000 2.175 528 G HA2 -0.429 3.617 3.960 0.143 0.000 0.265 528 G HA3 -0.429 3.663 3.960 0.219 0.000 0.265 528 G C -1.003 174.002 174.900 0.175 0.000 0.979 528 G CA 0.320 45.540 45.100 0.201 0.000 0.663 528 G HN -0.330 7.968 8.290 0.192 0.107 0.533 529 E N -2.054 118.255 120.200 0.182 0.000 2.322 529 E HA 0.003 4.426 4.350 0.120 0.000 0.257 529 E C -1.232 175.434 176.600 0.109 0.000 1.155 529 E CA -0.970 55.503 56.400 0.122 0.000 0.936 529 E CB 1.106 30.870 29.700 0.106 0.000 1.130 529 E HN -0.503 7.909 8.360 0.223 0.082 0.465 530 N N -1.842 116.877 118.700 0.032 0.000 2.308 530 N HA 0.235 5.039 4.740 0.107 0.000 0.283 530 N C -2.379 172.901 175.510 -0.384 0.000 1.105 530 N CA -0.297 52.743 53.050 -0.016 0.000 0.840 530 N CB 3.776 42.432 38.487 0.281 0.000 1.633 530 N HN -0.237 8.164 8.380 0.036 0.000 0.476 531 I N 2.349 122.204 120.570 -1.193 0.000 2.297 531 I HA 0.160 4.249 4.170 -0.376 -0.145 0.291 531 I C -0.516 175.402 176.117 -0.332 0.000 1.033 531 I CA -0.254 60.539 61.300 -0.844 0.000 1.253 531 I CB -0.181 36.970 38.000 -1.416 0.000 1.396 531 I HN 0.261 7.062 8.210 -2.348 0.000 0.476 532 Y N 7.503 127.662 120.300 -0.235 0.000 2.378 532 Y HA 0.159 4.818 4.550 -0.131 -0.187 0.351 532 Y C -0.687 175.095 175.900 -0.197 0.000 1.351 532 Y CA -0.763 57.236 58.100 -0.167 0.000 1.616 532 Y CB 2.291 40.670 38.460 -0.135 0.000 1.622 532 Y HN -0.201 8.279 8.280 0.333 0.000 0.568 533 L N -3.144 118.038 121.223 -0.068 0.000 2.526 533 L HA 0.439 4.630 4.340 -0.248 0.000 0.263 533 L C -2.399 174.276 176.870 -0.324 0.000 0.943 533 L CA -0.262 54.423 54.840 -0.258 0.000 0.859 533 L CB 4.016 45.831 42.059 -0.407 0.000 1.313 533 L HN -0.096 8.122 8.230 0.010 0.018 0.406 534 V N 3.491 123.192 119.914 -0.355 0.000 3.155 534 V HA 0.542 4.432 4.120 -0.383 0.000 0.313 534 V C -2.417 173.350 176.094 -0.545 0.000 1.162 534 V CA -4.071 58.034 62.300 -0.325 0.000 1.048 534 V CB 4.467 36.252 31.823 -0.063 0.000 1.092 534 V HN -0.355 7.634 8.190 -0.334 0.000 0.447 535 G N -1.670 106.456 108.800 -1.125 0.000 2.949 535 G HA2 0.428 3.868 3.960 -0.867 0.000 0.285 535 G HA3 0.428 3.102 3.960 -2.143 0.000 0.285 535 G C -2.342 171.086 174.900 -2.453 0.000 1.395 535 G CA -0.772 43.337 45.100 -1.650 0.000 0.901 535 G HN -0.764 6.975 8.290 -0.918 0.000 0.519 536 S N -1.344 113.981 115.700 -0.626 0.000 2.634 536 S HA 0.012 4.064 4.470 -0.698 0.000 0.221 536 S C -0.587 173.938 174.600 -0.125 0.000 0.952 536 S CA -0.527 57.554 58.200 -0.198 0.000 0.930 536 S CB 0.364 63.917 63.200 0.587 0.000 0.780 536 S HN -0.262 8.367 8.310 0.532 0.000 0.498 537 I N -7.056 113.413 120.570 -0.169 0.000 2.894 537 I HA 0.277 4.447 4.170 -0.000 0.000 0.302 537 I C -0.361 175.688 176.117 -0.112 0.000 1.188 537 I CA -1.595 59.706 61.300 0.002 0.000 1.014 537 I CB 3.305 41.471 38.000 0.277 0.000 1.242 537 I HN -0.819 7.098 8.210 -0.331 0.094 0.430 538 S N 2.050 117.718 115.700 -0.053 0.000 2.428 538 S HA -0.435 4.241 4.470 -0.090 -0.260 0.240 538 S C 2.131 176.684 174.600 -0.078 0.000 1.036 538 S CA 3.713 61.875 58.200 -0.063 0.000 1.009 538 S CB -0.499 62.694 63.200 -0.012 0.000 0.803 538 S HN 0.572 8.879 8.310 -0.005 0.000 0.486 539 Q N 0.765 120.536 119.800 -0.049 0.000 2.062 539 Q HA -0.250 4.066 4.340 -0.040 0.000 0.209 539 Q C 1.297 177.206 176.000 -0.152 0.000 0.996 539 Q CA 2.546 58.311 55.803 -0.063 0.000 0.859 539 Q CB -0.476 28.249 28.738 -0.022 0.000 0.920 539 Q HN 0.114 8.350 8.270 0.004 0.036 0.415 540 L N -3.172 117.872 121.223 -0.298 0.000 2.779 540 L HA 0.095 4.250 4.340 -0.310 0.000 0.239 540 L C -0.301 176.399 176.870 -0.283 0.000 1.245 540 L CA -0.632 53.963 54.840 -0.409 0.000 1.064 540 L CB -0.866 40.700 42.059 -0.823 0.000 1.350 540 L HN -0.494 7.547 8.230 -0.316 0.000 0.455 541 G N -0.894 107.802 108.800 -0.174 0.000 2.147 541 G HA2 -0.483 3.444 3.960 -0.054 0.000 0.244 541 G HA3 -0.483 3.450 3.960 -0.045 0.000 0.244 541 G C -0.036 174.808 174.900 -0.094 0.000 1.005 541 G CA 0.600 45.649 45.100 -0.085 0.000 0.713 541 G HN 0.593 8.584 8.290 -0.152 0.207 0.515 542 D N -1.601 118.670 120.400 -0.214 0.000 3.884 542 D HA -0.460 4.033 4.640 -0.318 -0.044 0.205 542 D C -1.373 174.628 176.300 -0.499 0.000 1.191 542 D CA 3.965 57.807 54.000 -0.264 0.000 2.350 542 D CB -0.531 40.239 40.800 -0.050 0.000 1.204 542 D HN -0.163 7.923 8.370 -0.253 0.133 0.432 543 W N -2.633 118.739 121.300 0.120 0.000 0.417 543 W HA 0.018 4.867 4.660 0.316 0.000 0.295 543 W C -2.037 174.682 176.519 0.333 0.000 0.714 543 W CA -0.588 56.901 57.345 0.240 0.000 1.025 543 W CB 1.979 31.517 29.460 0.129 0.000 0.944 543 W HN -0.110 8.058 8.180 0.105 0.075 0.491 544 E N -0.405 120.088 120.200 0.487 0.000 2.187 544 E HA 0.334 4.944 4.350 0.434 0.000 0.268 544 E C -0.672 176.185 176.600 0.428 0.000 0.896 544 E CA -0.896 55.750 56.400 0.410 0.000 0.766 544 E CB 2.754 32.568 29.700 0.191 0.000 1.142 544 E HN -0.649 7.880 8.360 0.282 0.000 0.408 545 T N 3.869 118.769 114.554 0.577 0.000 3.014 545 T HA -0.192 4.175 4.350 0.029 0.000 0.263 545 T C 0.568 175.324 174.700 0.095 0.000 1.078 545 T CA 2.167 64.403 62.100 0.228 0.000 1.135 545 T CB 0.268 69.280 68.868 0.240 0.000 0.895 545 T HN 0.319 9.000 8.240 0.736 0.000 0.480 546 S N -0.187 115.582 115.700 0.115 0.000 2.522 546 S HA 0.020 4.489 4.470 -0.003 0.000 0.227 546 S C 0.498 175.144 174.600 0.077 0.000 0.986 546 S CA 1.612 59.844 58.200 0.053 0.000 0.929 546 S CB -0.011 63.217 63.200 0.048 0.000 0.769 546 S HN -0.126 8.270 8.310 0.178 0.022 0.529 547 D N -1.053 119.400 120.400 0.088 0.000 2.417 547 D HA 0.176 4.850 4.640 0.055 0.000 0.207 547 D C 0.389 176.711 176.300 0.036 0.000 1.075 547 D CA 0.584 54.620 54.000 0.060 0.000 0.851 547 D CB 0.752 41.582 40.800 0.049 0.000 0.976 547 D HN -0.186 8.074 8.370 0.119 0.181 0.505 548 G N 0.008 108.835 108.800 0.045 0.000 2.519 548 G HA2 -0.005 4.036 3.960 -0.109 0.000 0.161 548 G HA3 -0.005 4.011 3.960 -0.048 -0.085 0.161 548 G C -0.878 174.031 174.900 0.015 0.000 1.671 548 G CA 0.036 45.118 45.100 -0.030 0.000 1.028 548 G HN -0.331 7.764 8.290 0.083 0.245 0.486 549 I N -0.298 120.288 120.570 0.027 0.000 2.685 549 I HA 0.120 4.323 4.170 0.056 0.000 0.289 549 I C -1.816 174.193 176.117 -0.179 0.000 1.292 549 I CA -0.849 60.448 61.300 -0.006 0.000 1.050 549 I CB 3.847 41.815 38.000 -0.054 0.000 1.301 549 I HN -0.117 8.071 8.210 0.001 0.022 0.425 550 A N 5.937 128.379 122.820 -0.629 0.000 2.483 550 A HA -0.110 2.808 4.320 -2.337 0.000 0.238 550 A C -0.970 176.313 177.584 -0.503 0.000 1.070 550 A CA 0.421 51.506 52.037 -1.587 0.000 0.770 550 A CB 0.345 18.214 19.000 -1.884 0.000 1.008 550 A HN 0.152 8.084 8.150 -0.363 0.000 0.497 551 L N 1.332 122.392 121.223 -0.272 0.000 2.687 551 L HA 0.125 4.541 4.340 0.127 0.000 0.252 551 L C -0.374 176.793 176.870 0.496 0.000 1.115 551 L CA -0.697 54.254 54.840 0.185 0.000 0.893 551 L CB 2.004 44.249 42.059 0.310 0.000 1.670 551 L HN 0.051 7.922 8.230 -0.441 0.095 0.531 552 S N -3.219 112.801 115.700 0.534 0.000 2.840 552 S HA 0.178 4.604 4.470 -0.073 0.000 0.307 552 S C -2.000 172.342 174.600 -0.431 0.000 1.180 552 S CA -1.729 56.484 58.200 0.021 0.000 0.846 552 S CB 1.328 64.524 63.200 -0.007 0.000 1.233 552 S HN -0.244 8.415 8.310 0.583 0.000 0.548 553 A N -0.737 121.741 122.820 -0.570 0.000 3.365 553 A HA 0.475 4.583 4.320 -0.352 0.000 0.258 553 A C -0.279 177.151 177.584 -0.257 0.000 0.964 553 A CA -0.558 51.143 52.037 -0.559 0.000 0.988 553 A CB -0.167 18.188 19.000 -1.075 0.000 1.193 553 A HN 0.247 8.131 8.150 -0.442 0.000 0.508 554 D N 0.703 121.027 120.400 -0.128 0.000 2.123 554 D HA -0.260 4.265 4.640 -0.191 0.000 0.196 554 D C 0.632 176.872 176.300 -0.100 0.000 0.992 554 D CA 2.384 56.278 54.000 -0.177 0.000 0.833 554 D CB 0.071 40.674 40.800 -0.329 0.000 0.954 554 D HN 0.256 8.598 8.370 -0.047 0.000 0.455 555 K N -2.102 118.331 120.400 0.054 0.000 2.514 555 K HA 0.208 4.541 4.320 0.022 0.000 0.207 555 K C -1.449 175.244 176.600 0.155 0.000 1.035 555 K CA -1.042 55.307 56.287 0.104 0.000 1.113 555 K CB 1.230 33.858 32.500 0.213 0.000 0.846 555 K HN 0.067 8.450 8.250 0.222 0.000 0.491 556 Y N 0.396 120.650 120.300 -0.077 0.000 2.356 556 Y HA 0.259 5.010 4.550 -0.057 -0.235 0.334 556 Y C -1.395 174.420 175.900 -0.143 0.000 0.958 556 Y CA -1.159 56.867 58.100 -0.122 0.000 1.196 556 Y CB -0.111 38.194 38.460 -0.258 0.000 1.137 556 Y HN -0.672 7.434 8.280 0.042 0.199 0.485 557 T N 5.513 120.184 114.554 0.195 0.000 3.482 557 T HA 0.133 4.281 4.350 -0.336 0.000 0.195 557 T C -0.475 174.275 174.700 0.084 0.000 0.940 557 T CA 0.106 62.167 62.100 -0.064 0.000 1.044 557 T CB 1.024 69.851 68.868 -0.068 0.000 1.209 557 T HN -0.186 8.255 8.240 0.335 0.000 0.318 558 S N -0.932 114.823 115.700 0.091 0.000 3.019 558 S HA 0.184 4.724 4.470 0.117 0.000 0.258 558 S C 0.746 175.394 174.600 0.081 0.000 1.082 558 S CA 0.063 58.314 58.200 0.086 0.000 0.836 558 S CB 0.097 63.318 63.200 0.036 0.000 0.834 558 S HN -0.032 8.320 8.310 0.069 0.000 0.457 559 S N 2.819 118.556 115.700 0.062 0.000 2.374 559 S HA -0.091 4.402 4.470 0.039 0.000 0.207 559 S C -0.078 174.554 174.600 0.053 0.000 1.042 559 S CA 2.158 60.386 58.200 0.047 0.000 1.034 559 S CB 0.219 63.440 63.200 0.035 0.000 1.018 559 S HN -0.249 8.093 8.310 0.054 0.000 0.419 560 D N 0.065 120.500 120.400 0.058 0.000 2.454 560 D HA 0.351 5.006 4.640 0.025 0.000 0.225 560 D C -2.043 174.295 176.300 0.063 0.000 1.081 560 D CA -2.679 51.348 54.000 0.044 0.000 0.864 560 D CB 1.214 42.038 40.800 0.040 0.000 1.040 560 D HN -0.084 8.322 8.370 0.061 0.000 0.517 561 P HA 0.154 4.737 4.420 0.272 0.000 0.266 561 P C -2.231 174.871 177.300 -0.331 0.000 1.586 561 P CA -0.559 62.424 63.100 -0.196 0.000 1.088 561 P CB -1.238 30.123 31.700 -0.565 0.000 1.584 562 L N -2.390 118.795 121.223 -0.062 0.000 2.362 562 L HA 0.617 5.001 4.340 -0.073 -0.087 0.275 562 L C -0.385 176.546 176.870 0.101 0.000 0.998 562 L CA -2.464 52.358 54.840 -0.029 0.000 0.820 562 L CB 1.450 43.480 42.059 -0.048 0.000 1.270 562 L HN -0.664 7.639 8.230 0.121 0.000 0.415 563 W N 2.460 123.737 121.300 -0.039 0.000 1.671 563 W HA 0.066 4.980 4.660 0.262 -0.097 0.407 563 W C -0.183 176.373 176.519 0.062 0.000 1.867 563 W CA 0.644 58.051 57.345 0.103 0.000 2.059 563 W CB 1.282 30.765 29.460 0.038 0.000 1.469 563 W HN 0.206 8.531 8.180 0.308 0.040 0.776 564 Y N -3.908 116.611 120.300 0.364 0.000 2.357 564 Y HA 0.075 4.844 4.550 0.179 -0.111 0.319 564 Y C -1.971 174.056 175.900 0.210 0.000 1.225 564 Y CA 0.261 58.482 58.100 0.201 0.000 1.095 564 Y CB 3.552 42.055 38.460 0.072 0.000 1.302 564 Y HN 0.092 8.781 8.280 0.683 0.000 0.429 565 V N 4.995 125.166 119.914 0.428 0.000 2.882 565 V HA 0.055 4.346 4.120 0.285 0.000 0.295 565 V C -1.696 174.518 176.094 0.200 0.000 1.273 565 V CA -0.651 61.876 62.300 0.378 0.000 0.949 565 V CB 4.742 36.841 31.823 0.460 0.000 1.071 565 V HN -0.025 8.425 8.190 0.305 -0.077 0.432 566 T N 7.793 122.403 114.554 0.093 0.000 2.801 566 T HA 0.271 4.590 4.350 -0.441 -0.233 0.306 566 T C -0.880 173.866 174.700 0.077 0.000 1.020 566 T CA -1.184 60.854 62.100 -0.102 0.000 0.948 566 T CB -0.110 68.705 68.868 -0.088 0.000 0.962 566 T HN 0.125 8.440 8.240 0.125 0.000 0.465 567 V N 9.959 130.021 119.914 0.246 0.000 2.370 567 V HA 0.235 4.456 4.120 0.168 0.000 0.279 567 V C 0.000 176.161 176.094 0.111 0.000 1.029 567 V CA -2.574 59.898 62.300 0.286 0.000 0.870 567 V CB 1.818 33.906 31.823 0.441 0.000 0.984 567 V HN 0.609 8.840 8.190 0.068 0.000 0.451 568 T N 7.106 121.679 114.554 0.031 0.000 2.856 568 T HA -0.221 4.205 4.350 -0.053 -0.108 0.329 568 T C -0.852 173.810 174.700 -0.064 0.000 1.094 568 T CA 0.896 62.980 62.100 -0.027 0.000 1.112 568 T CB 0.315 69.171 68.868 -0.019 0.000 1.009 568 T HN 0.334 8.594 8.240 0.034 0.000 0.550 569 L N -0.820 120.323 121.223 -0.132 0.000 2.409 569 L HA 0.264 4.388 4.340 -0.360 0.000 0.262 569 L C -2.862 173.900 176.870 -0.180 0.000 1.346 569 L CA -2.557 52.080 54.840 -0.339 0.000 0.848 569 L CB 1.492 43.195 42.059 -0.594 0.000 1.006 569 L HN 0.066 8.237 8.230 -0.093 0.003 0.505 570 P HA 0.173 4.891 4.420 0.084 -0.248 0.276 570 P C -0.774 176.656 177.300 0.216 0.000 1.261 570 P CA -1.888 61.259 63.100 0.079 0.000 0.800 570 P CB 1.015 32.749 31.700 0.056 0.000 1.066 571 A N -1.347 121.591 122.820 0.196 0.000 2.171 571 A HA -0.340 4.061 4.320 0.136 0.000 0.261 571 A C 0.577 178.330 177.584 0.281 0.000 1.376 571 A CA 0.209 52.373 52.037 0.210 0.000 0.712 571 A CB -1.410 17.719 19.000 0.215 0.000 1.171 571 A HN -0.059 8.175 8.150 0.139 0.000 0.312 572 G N -0.516 108.401 108.800 0.194 0.000 2.368 572 G HA2 -0.364 3.773 3.960 0.237 0.000 0.247 572 G HA3 -0.364 3.618 3.960 0.079 0.025 0.247 572 G C -1.113 173.798 174.900 0.018 0.000 0.855 572 G CA 1.051 46.245 45.100 0.155 0.000 0.943 572 G HN -0.162 8.217 8.290 0.149 0.000 0.374 573 E N 1.458 121.607 120.200 -0.086 0.000 2.419 573 E HA -0.056 4.032 4.350 -0.436 0.000 0.285 573 E C -1.476 174.764 176.600 -0.600 0.000 1.079 573 E CA -0.343 55.651 56.400 -0.676 0.000 0.864 573 E CB 2.895 31.515 29.700 -1.800 0.000 1.216 573 E HN -0.659 7.896 8.360 0.144 -0.109 0.428 574 S N 4.470 119.901 115.700 -0.447 0.000 3.324 574 S HA 0.095 4.550 4.470 -0.145 -0.071 0.229 574 S C -0.381 174.108 174.600 -0.184 0.000 1.417 574 S CA -0.734 57.333 58.200 -0.221 0.000 1.211 574 S CB -1.374 61.739 63.200 -0.144 0.000 1.157 574 S HN 0.374 8.433 8.310 -0.419 0.000 0.491 575 F N 2.212 122.115 119.950 -0.077 0.000 2.670 575 F HA -0.343 4.145 4.527 -0.066 0.000 0.325 575 F C -0.240 175.492 175.800 -0.114 0.000 1.125 575 F CA 2.257 60.163 58.000 -0.157 0.000 1.345 575 F CB 0.457 39.196 39.000 -0.434 0.000 1.019 575 F HN -0.500 7.387 8.300 -0.509 0.108 0.640 576 E N -1.293 119.024 120.200 0.195 0.000 2.325 576 E HA 0.243 4.944 4.350 0.241 -0.207 0.248 576 E C -1.443 175.577 176.600 0.701 0.000 0.912 576 E CA -1.333 55.270 56.400 0.339 0.000 0.782 576 E CB 1.129 31.045 29.700 0.359 0.000 1.264 576 E HN 0.122 8.652 8.360 0.283 0.000 0.417 577 Y N 2.858 123.375 120.300 0.363 0.000 2.487 577 Y HA 0.263 5.122 4.550 0.515 0.000 0.337 577 Y C -0.634 175.435 175.900 0.281 0.000 1.076 577 Y CA -2.932 55.369 58.100 0.335 0.000 1.115 577 Y CB 3.339 41.856 38.460 0.096 0.000 1.235 577 Y HN -0.792 7.643 8.280 0.391 0.080 0.468 578 K N -2.077 118.558 120.400 0.391 0.000 2.509 578 K HA 0.384 4.810 4.320 0.176 0.000 0.266 578 K C -2.154 174.424 176.600 -0.037 0.000 0.987 578 K CA -1.735 54.628 56.287 0.127 0.000 0.868 578 K CB 2.476 34.961 32.500 -0.025 0.000 1.421 578 K HN -0.269 8.249 8.250 0.447 0.000 0.444 579 F N -1.396 118.503 119.950 -0.085 0.000 2.380 579 F HA 0.606 5.022 4.527 -0.185 0.000 0.321 579 F C -2.054 173.574 175.800 -0.286 0.000 1.103 579 F CA -2.016 55.896 58.000 -0.146 0.000 1.067 579 F CB 2.268 41.259 39.000 -0.015 0.000 1.265 579 F HN -0.025 8.292 8.300 0.027 0.000 0.517 580 I N -6.793 113.753 120.570 -0.039 0.000 2.686 580 I HA 0.498 4.447 4.170 -0.641 -0.164 0.295 580 I C -1.019 175.305 176.117 0.345 0.000 1.114 580 I CA -1.839 59.267 61.300 -0.323 0.000 1.038 580 I CB 3.887 41.422 38.000 -0.776 0.000 1.238 580 I HN -0.492 7.891 8.210 0.288 0.000 0.420 581 R N 2.954 123.664 120.500 0.348 0.000 2.235 581 R HA 0.099 5.102 4.340 1.105 0.000 0.338 581 R C -1.336 175.127 176.300 0.270 0.000 1.087 581 R CA -0.315 56.147 56.100 0.603 0.000 0.948 581 R CB -0.059 30.495 30.300 0.424 0.000 1.099 581 R HN 0.143 8.405 8.270 0.140 0.092 0.483 582 I N 5.593 126.258 120.570 0.158 0.000 2.321 582 I HA 0.400 4.715 4.170 -0.059 -0.180 0.291 582 I C -0.435 175.690 176.117 0.014 0.000 0.998 582 I CA -1.616 59.649 61.300 -0.059 0.000 1.227 582 I CB 0.375 38.067 38.000 -0.513 0.000 1.368 582 I HN -0.191 8.140 8.210 0.203 0.000 0.466 583 E N 8.288 128.494 120.200 0.011 0.000 2.766 583 E HA -0.120 4.265 4.350 0.059 0.000 0.261 583 E C 0.412 177.030 176.600 0.030 0.000 1.427 583 E CA 0.363 56.783 56.400 0.032 0.000 1.085 583 E CB 1.266 30.976 29.700 0.017 0.000 1.074 583 E HN -0.205 8.152 8.360 -0.005 0.000 0.651 584 S N -2.280 113.446 115.700 0.042 0.000 2.465 584 S HA -0.209 4.311 4.470 0.083 0.000 0.241 584 S C -0.302 174.318 174.600 0.035 0.000 1.000 584 S CA 2.324 60.557 58.200 0.056 0.000 0.964 584 S CB 0.204 63.435 63.200 0.051 0.000 0.763 584 S HN 0.252 8.583 8.310 0.036 0.000 0.512 585 D N -1.406 118.997 120.400 0.005 0.000 2.627 585 D HA 0.065 4.705 4.640 0.001 0.000 0.259 585 D C -1.155 175.105 176.300 -0.067 0.000 1.164 585 D CA -1.610 52.382 54.000 -0.013 0.000 1.087 585 D CB 1.600 42.398 40.800 -0.004 0.000 1.217 585 D HN -0.506 7.802 8.370 0.004 0.064 0.630 586 D N -4.872 115.490 120.400 -0.063 0.000 2.319 586 D HA -0.123 4.392 4.640 -0.209 0.000 0.230 586 D C -0.149 176.119 176.300 -0.054 0.000 1.094 586 D CA 0.502 54.441 54.000 -0.102 0.000 0.856 586 D CB -0.568 40.200 40.800 -0.053 0.000 0.915 586 D HN -0.002 8.348 8.370 -0.033 0.000 0.517 587 S N 0.723 116.404 115.700 -0.031 0.000 2.548 587 S HA 0.065 4.544 4.470 0.015 0.000 0.277 587 S C -1.607 173.007 174.600 0.023 0.000 1.315 587 S CA 1.381 59.584 58.200 0.004 0.000 1.050 587 S CB 0.601 63.804 63.200 0.004 0.000 0.918 587 S HN -0.357 8.069 8.310 -0.034 -0.136 0.497 588 V N -0.001 119.962 119.914 0.081 0.000 3.130 588 V HA 0.999 5.354 4.120 0.099 -0.176 0.308 588 V C -2.061 174.158 176.094 0.207 0.000 1.413 588 V CA -3.147 59.232 62.300 0.132 0.000 1.053 588 V CB 4.013 35.910 31.823 0.124 0.000 1.075 588 V HN 0.005 8.248 8.190 0.089 0.000 0.465 589 E N -1.597 118.743 120.200 0.234 0.000 2.393 589 E HA 0.238 4.721 4.350 0.222 0.000 0.265 589 E C -1.819 174.933 176.600 0.253 0.000 0.941 589 E CA -1.130 55.401 56.400 0.218 0.000 0.801 589 E CB 3.686 33.438 29.700 0.086 0.000 1.313 589 E HN -0.140 8.304 8.360 0.189 0.030 0.435 590 W N -1.804 119.322 121.300 -0.290 0.000 3.098 590 W HA 0.290 4.782 4.660 -0.489 -0.125 0.367 590 W C -1.127 174.959 176.519 -0.721 0.000 1.163 590 W CA -1.132 55.931 57.345 -0.470 0.000 1.113 590 W CB 3.785 33.052 29.460 -0.321 0.000 1.501 590 W HN 0.234 8.482 8.180 0.113 0.000 0.598 591 E N -1.037 118.899 120.200 -0.441 0.000 3.142 591 E HA -0.261 3.688 4.350 -0.668 0.000 0.276 591 E C -0.586 175.841 176.600 -0.289 0.000 0.887 591 E CA 1.155 57.285 56.400 -0.451 0.000 0.975 591 E CB 0.005 29.581 29.700 -0.208 0.000 0.937 591 E HN 0.112 8.325 8.360 -0.245 0.000 0.516 592 S N 3.878 119.453 115.700 -0.209 0.000 2.106 592 S HA -0.230 4.183 4.470 -0.094 0.000 0.185 592 S C -0.280 174.273 174.600 -0.078 0.000 1.399 592 S CA 0.576 58.724 58.200 -0.086 0.000 1.494 592 S CB 0.747 63.947 63.200 -0.000 0.000 0.576 592 S HN 0.233 8.429 8.310 -0.190 0.000 0.391 593 D N 0.091 120.465 120.400 -0.044 0.000 2.394 593 D HA 0.213 4.813 4.640 -0.067 0.000 0.237 593 D C -1.173 175.111 176.300 -0.028 0.000 1.028 593 D CA 1.787 55.760 54.000 -0.045 0.000 0.937 593 D CB -1.095 39.685 40.800 -0.032 0.000 1.072 593 D HN 0.051 8.406 8.370 -0.025 0.000 0.457 594 P HA 0.072 4.502 4.420 0.017 0.000 0.268 594 P C -0.883 176.441 177.300 0.040 0.000 1.485 594 P CA 0.045 63.157 63.100 0.020 0.000 1.102 594 P CB -0.882 30.834 31.700 0.027 0.000 1.501 595 N N 4.487 123.209 118.700 0.037 0.000 2.245 595 N HA 0.124 4.897 4.740 0.055 0.000 0.269 595 N C -0.086 175.501 175.510 0.129 0.000 1.278 595 N CA 0.272 53.366 53.050 0.073 0.000 0.920 595 N CB 0.719 39.254 38.487 0.080 0.000 1.012 595 N HN -0.207 8.185 8.380 0.020 0.000 0.467 596 R N -2.160 118.454 120.500 0.190 0.000 2.987 596 R HA 0.334 4.770 4.340 0.160 0.000 0.248 596 R C -2.196 174.235 176.300 0.218 0.000 1.264 596 R CA -1.541 54.680 56.100 0.202 0.000 1.026 596 R CB 3.592 34.037 30.300 0.242 0.000 1.286 596 R HN 0.121 8.530 8.270 0.231 0.000 0.483 597 E N -3.715 116.604 120.200 0.198 0.000 2.388 597 E HA 0.330 4.813 4.350 0.159 -0.038 0.280 597 E C -2.375 174.343 176.600 0.197 0.000 1.019 597 E CA -1.064 55.434 56.400 0.163 0.000 0.806 597 E CB 3.261 33.023 29.700 0.102 0.000 1.246 597 E HN 0.070 8.549 8.360 0.198 0.000 0.443 598 Y N 1.579 121.915 120.300 0.060 0.000 2.512 598 Y HA 0.218 4.817 4.550 0.082 0.000 0.348 598 Y C -2.119 173.879 175.900 0.164 0.000 0.990 598 Y CA -0.734 57.423 58.100 0.095 0.000 1.033 598 Y CB 3.928 42.427 38.460 0.064 0.000 1.259 598 Y HN 0.371 8.646 8.280 0.195 0.122 0.461 599 T N 2.794 116.796 114.554 -0.919 0.000 2.821 599 T HA 0.212 4.644 4.350 -0.155 -0.174 0.307 599 T C -0.809 173.663 174.700 -0.379 0.000 1.034 599 T CA -2.116 59.716 62.100 -0.446 0.000 0.953 599 T CB 0.312 68.969 68.868 -0.351 0.000 0.968 599 T HN -0.054 7.163 8.240 -1.704 0.000 0.462 600 V N 5.562 125.584 119.914 0.179 0.000 2.530 600 V HA 0.149 4.526 4.120 0.430 0.000 0.282 600 V C -0.637 175.545 176.094 0.147 0.000 1.048 600 V CA -3.464 59.035 62.300 0.330 0.000 0.997 600 V CB -0.267 31.863 31.823 0.512 0.000 0.987 600 V HN 0.197 8.552 8.190 0.340 0.038 0.477 601 P HA 0.220 4.658 4.420 0.031 0.000 0.274 601 P C -0.618 176.724 177.300 0.071 0.000 1.246 601 P CA -0.963 62.175 63.100 0.064 0.000 0.795 601 P CB 1.185 32.921 31.700 0.060 0.000 1.006 602 Q N -1.316 118.511 119.800 0.045 0.000 2.319 602 Q HA 0.031 4.406 4.340 0.057 0.000 0.209 602 Q C -0.509 175.512 176.000 0.036 0.000 0.884 602 Q CA 0.365 56.194 55.803 0.043 0.000 0.938 602 Q CB 0.759 29.514 28.738 0.028 0.000 1.098 602 Q HN 0.245 8.533 8.270 0.031 0.000 0.517 603 A N -0.576 122.264 122.820 0.034 0.000 2.374 603 A HA 0.249 4.586 4.320 0.027 0.000 0.305 603 A C -1.388 176.214 177.584 0.030 0.000 1.053 603 A CA -0.770 51.284 52.037 0.028 0.000 0.726 603 A CB 0.981 19.993 19.000 0.020 0.000 1.229 603 A HN -0.433 7.688 8.150 0.035 0.050 0.431 604 c N -0.715 117.901 118.600 0.028 0.000 3.314 604 c HA 0.175 4.760 4.570 0.025 0.000 0.321 604 c C -1.279 172.824 174.090 0.022 0.000 1.711 604 c CA -0.243 56.102 56.329 0.027 0.000 1.095 604 c CB 0.608 43.140 42.510 0.036 0.000 1.948 604 c HN 0.250 8.496 8.230 0.026 0.000 0.394 605 G N -0.117 108.695 108.800 0.021 0.000 2.445 605 G HA2 0.034 4.003 3.960 0.016 0.000 0.204 605 G HA3 0.034 4.002 3.960 0.013 0.000 0.204 605 G C -0.341 174.567 174.900 0.014 0.000 1.542 605 G CA 0.586 45.696 45.100 0.016 0.000 0.584 605 G HN 0.208 8.511 8.290 0.023 0.000 1.127 606 T N 0.768 115.331 114.554 0.014 0.000 3.030 606 T HA 0.200 4.554 4.350 0.006 0.000 0.274 606 T C -1.224 173.483 174.700 0.011 0.000 1.187 606 T CA -1.392 60.713 62.100 0.009 0.000 0.949 606 T CB 0.945 69.816 68.868 0.004 0.000 2.268 606 T HN -0.273 7.976 8.240 0.016 0.000 0.554 607 S N 0.635 116.337 115.700 0.003 0.000 2.536 607 S HA 0.132 4.679 4.470 0.012 -0.070 0.246 607 S C -1.723 172.864 174.600 -0.023 0.000 1.077 607 S CA 0.062 58.261 58.200 -0.002 0.000 1.091 607 S CB 1.314 64.510 63.200 -0.007 0.000 1.148 607 S HN 0.111 8.419 8.310 -0.002 0.000 0.447 608 T N 0.168 114.710 114.554 -0.020 0.000 2.821 608 T HA 0.671 5.122 4.350 -0.092 -0.156 0.306 608 T C -2.356 172.304 174.700 -0.067 0.000 1.313 608 T CA -0.858 61.208 62.100 -0.055 0.000 1.012 608 T CB 3.039 71.890 68.868 -0.029 0.000 1.298 608 T HN -0.405 7.840 8.240 0.008 0.000 0.502 609 A N -1.832 120.891 122.820 -0.161 0.000 2.573 609 A HA 0.245 4.605 4.320 0.067 0.000 0.310 609 A C -2.351 175.072 177.584 -0.267 0.000 1.142 609 A CA 0.146 52.050 52.037 -0.222 0.000 0.620 609 A CB 1.557 20.058 19.000 -0.832 0.000 1.382 609 A HN 0.143 8.185 8.150 -0.181 0.000 0.545 610 T N -0.665 113.738 114.554 -0.253 0.000 2.894 610 T HA 0.240 4.455 4.350 -0.225 0.000 0.309 610 T C -1.770 172.910 174.700 -0.033 0.000 1.208 610 T CA -0.464 61.563 62.100 -0.122 0.000 1.016 610 T CB 3.222 72.122 68.868 0.054 0.000 1.192 610 T HN -0.013 8.085 8.240 -0.237 0.000 0.491 611 V N 0.611 120.510 119.914 -0.025 0.000 2.928 611 V HA 0.177 4.434 4.120 0.228 0.000 0.257 611 V C -2.195 174.001 176.094 0.169 0.000 1.105 611 V CA -0.084 62.321 62.300 0.175 0.000 0.939 611 V CB 3.907 35.947 31.823 0.361 0.000 1.058 611 V HN -0.004 8.127 8.190 -0.098 0.000 0.495 612 T N 7.782 122.411 114.554 0.125 0.000 2.737 612 T HA 0.305 5.047 4.350 0.051 -0.362 0.296 612 T C -0.422 174.359 174.700 0.135 0.000 0.922 612 T CA -1.141 61.013 62.100 0.089 0.000 1.079 612 T CB -0.287 68.612 68.868 0.051 0.000 0.892 612 T HN 0.005 8.319 8.240 0.123 0.000 0.514 613 D N 5.710 126.197 120.400 0.145 0.000 2.233 613 D HA 0.160 4.909 4.640 0.180 0.000 0.240 613 D C -0.747 175.599 176.300 0.076 0.000 1.074 613 D CA -1.135 52.958 54.000 0.156 0.000 0.838 613 D CB 1.957 42.875 40.800 0.197 0.000 1.124 613 D HN -0.144 8.202 8.370 0.131 0.102 0.475 614 T N 3.043 117.630 114.554 0.055 0.000 2.767 614 T HA 0.210 4.561 4.350 0.002 0.000 0.288 614 T C -0.832 173.774 174.700 -0.156 0.000 0.963 614 T CA -0.542 61.551 62.100 -0.012 0.000 1.019 614 T CB 0.638 69.507 68.868 0.002 0.000 0.923 614 T HN 0.467 8.768 8.240 0.102 0.000 0.468 615 W N 6.902 127.969 121.300 -0.388 0.000 2.735 615 W HA 0.024 3.961 4.660 -1.205 0.000 0.264 615 W C -1.853 174.439 176.519 -0.378 0.000 1.233 615 W CA -0.337 56.611 57.345 -0.662 0.000 1.408 615 W CB 2.055 31.155 29.460 -0.600 0.000 1.038 615 W HN 0.240 8.441 8.180 0.036 0.000 0.603 616 R N 0.000 120.503 120.500 0.005 0.000 2.786 616 R HA 0.000 4.358 4.340 0.030 0.000 0.208 616 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 616 R CB 0.000 30.337 30.300 0.062 0.000 0.687 616 R HN 0.000 8.319 8.270 0.081 0.000 0.535