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 1acz_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 4.576 4.570 0.010 0.000 0.325 509 c C 0.000 174.099 174.090 0.014 0.000 1.270 509 c CA 0.000 56.336 56.329 0.011 0.000 1.963 509 c CB 0.000 42.517 42.510 0.011 0.000 2.134 510 T N 2.054 116.616 114.554 0.014 0.000 3.403 510 T HA 0.212 4.575 4.350 0.021 0.000 0.308 510 T C 0.314 175.023 174.700 0.016 0.000 0.952 510 T CA -0.125 61.985 62.100 0.017 0.000 0.970 510 T CB 1.019 69.897 68.868 0.016 0.000 1.189 510 T HN -0.020 8.227 8.240 0.012 0.000 0.528 511 T N 2.932 117.493 114.554 0.013 0.000 2.770 511 T HA 0.034 4.390 4.350 0.009 0.000 0.258 511 T C -0.900 173.807 174.700 0.012 0.000 1.039 511 T CA 1.990 64.096 62.100 0.010 0.000 1.143 511 T CB -1.476 67.396 68.868 0.008 0.000 0.866 511 T HN 0.022 8.269 8.240 0.012 0.000 0.428 512 P HA 0.254 4.682 4.420 0.014 0.000 0.252 512 P C -1.153 176.164 177.300 0.028 0.000 1.727 512 P CA -0.192 62.919 63.100 0.018 0.000 1.134 512 P CB -1.084 30.627 31.700 0.018 0.000 1.876 513 T N -2.214 112.357 114.554 0.027 0.000 3.044 513 T HA 0.019 4.399 4.350 0.051 0.000 0.260 513 T C -0.785 173.939 174.700 0.041 0.000 1.019 513 T CA -1.269 60.854 62.100 0.040 0.000 0.921 513 T CB 0.606 69.495 68.868 0.034 0.000 1.053 513 T HN -0.203 8.022 8.240 0.019 0.027 0.533 514 A N 0.448 123.283 122.820 0.025 0.000 2.239 514 A HA 0.155 4.544 4.320 0.006 -0.066 0.303 514 A C -2.004 175.592 177.584 0.020 0.000 1.114 514 A CA -1.330 50.714 52.037 0.011 0.000 0.871 514 A CB 1.690 20.686 19.000 -0.006 0.000 1.201 514 A HN -0.444 7.668 8.150 0.020 0.051 0.506 515 V N -2.252 117.659 119.914 -0.005 0.000 2.385 515 V HA 0.422 4.826 4.120 0.012 -0.277 0.277 515 V C -0.422 175.634 176.094 -0.063 0.000 1.012 515 V CA -1.534 60.753 62.300 -0.022 0.000 0.832 515 V CB 0.947 32.744 31.823 -0.043 0.000 1.028 515 V HN 0.007 8.213 8.190 -0.024 -0.030 0.436 516 A N 9.290 132.082 122.820 -0.047 0.000 2.395 516 A HA 0.539 5.099 4.320 -0.044 -0.267 0.286 516 A C -1.142 176.367 177.584 -0.124 0.000 1.193 516 A CA -0.742 51.258 52.037 -0.061 0.000 0.852 516 A CB 0.375 19.349 19.000 -0.044 0.000 1.118 516 A HN 0.062 8.198 8.150 -0.023 0.000 0.524 517 V N 4.675 124.473 119.914 -0.193 0.000 2.540 517 V HA 0.882 5.025 4.120 -0.328 -0.220 0.302 517 V C -0.368 175.331 176.094 -0.658 0.000 1.035 517 V CA -3.231 58.782 62.300 -0.478 0.000 0.873 517 V CB 2.475 33.813 31.823 -0.808 0.000 0.992 517 V HN 0.093 8.237 8.190 -0.078 0.000 0.428 518 T N 4.778 119.005 114.554 -0.545 0.000 2.744 518 T HA 0.407 4.813 4.350 -0.173 -0.160 0.291 518 T C -0.874 173.557 174.700 -0.448 0.000 0.957 518 T CA -1.249 60.644 62.100 -0.345 0.000 1.002 518 T CB 0.282 69.052 68.868 -0.162 0.000 0.919 518 T HN 0.135 8.127 8.240 -0.413 0.000 0.468 519 F N 3.911 123.852 119.950 -0.015 0.000 2.507 519 F HA 0.459 5.092 4.527 0.065 -0.067 0.327 519 F C -1.307 174.529 175.800 0.060 0.000 1.068 519 F CA -2.110 55.918 58.000 0.047 0.000 0.965 519 F CB 3.176 42.226 39.000 0.084 0.000 1.192 519 F HN -0.262 8.191 8.300 0.424 0.102 0.476 520 D N -2.598 117.970 120.400 0.281 0.000 2.661 520 D HA 0.633 5.582 4.640 0.234 -0.169 0.228 520 D C -1.863 174.542 176.300 0.175 0.000 1.210 520 D CA -0.231 53.892 54.000 0.205 0.000 0.826 520 D CB 5.007 45.883 40.800 0.126 0.000 1.542 520 D HN -0.258 8.284 8.370 0.288 0.000 0.447 521 L N 0.241 121.555 121.223 0.151 0.000 2.710 521 L HA 0.520 5.111 4.340 0.029 -0.233 0.262 521 L C -2.100 174.831 176.870 0.102 0.000 0.940 521 L CA -0.730 54.130 54.840 0.033 0.000 0.944 521 L CB 4.195 46.122 42.059 -0.220 0.000 1.348 521 L HN 0.234 8.578 8.230 0.189 0.000 0.425 522 T N 6.646 121.266 114.554 0.110 0.000 2.738 522 T HA 0.094 4.609 4.350 0.275 0.000 0.294 522 T C -0.856 173.952 174.700 0.180 0.000 0.914 522 T CA 1.348 63.564 62.100 0.194 0.000 1.052 522 T CB -0.461 68.504 68.868 0.160 0.000 0.897 522 T HN -0.037 8.257 8.240 0.090 0.000 0.522 523 A N 6.253 129.239 122.820 0.278 0.000 2.665 523 A HA 0.229 4.667 4.320 0.197 0.000 0.268 523 A C -1.231 176.643 177.584 0.484 0.000 1.044 523 A CA -0.902 51.212 52.037 0.128 0.000 0.993 523 A CB 1.894 20.473 19.000 -0.702 0.000 1.229 523 A HN 0.032 8.554 8.150 0.621 0.000 0.576 524 T N -0.481 114.459 114.554 0.645 0.000 0.541 524 T HA -0.366 4.176 4.350 0.309 -0.006 0.774 524 T C -1.213 173.833 174.700 0.577 0.000 0.992 524 T CA 1.303 63.676 62.100 0.456 0.000 4.077 524 T CB 0.512 69.538 68.868 0.263 0.000 2.303 524 T HN -0.195 8.387 8.240 0.569 0.000 0.398 525 T N 2.684 117.373 114.554 0.225 0.000 2.572 525 T HA 0.247 4.992 4.350 0.519 -0.083 0.274 525 T C -1.721 173.050 174.700 0.119 0.000 0.949 525 T CA -0.837 61.383 62.100 0.201 0.000 1.126 525 T CB 1.889 70.564 68.868 -0.323 0.000 1.478 525 T HN 0.091 8.393 8.240 0.104 0.000 0.492 526 T N 1.084 115.691 114.554 0.089 0.000 4.076 526 T HA 0.108 4.515 4.350 0.095 0.000 0.222 526 T C -1.734 173.053 174.700 0.144 0.000 1.008 526 T CA -0.554 61.611 62.100 0.108 0.000 1.486 526 T CB -0.602 68.339 68.868 0.121 0.000 0.828 526 T HN -0.216 8.101 8.240 0.053 -0.044 0.625 527 Y N 0.674 120.942 120.300 -0.055 0.000 3.662 527 Y HA -0.460 4.193 4.550 -0.086 -0.154 0.213 527 Y C -1.851 174.033 175.900 -0.027 0.000 1.133 527 Y CA 1.037 59.103 58.100 -0.056 0.000 1.463 527 Y CB -0.534 37.900 38.460 -0.043 0.000 1.423 527 Y HN -0.201 8.146 8.280 0.111 0.000 0.616 528 G N -2.755 106.035 108.800 -0.016 0.000 3.411 528 G HA2 0.065 3.987 3.960 -0.063 0.000 0.298 528 G HA3 0.065 4.056 3.960 0.051 0.000 0.298 528 G C -3.583 171.357 174.900 0.066 0.000 3.379 528 G CA 0.232 45.334 45.100 0.003 0.000 0.608 528 G HN -0.428 7.816 8.290 -0.006 0.042 0.292 529 E N -2.396 117.847 120.200 0.071 0.000 2.230 529 E HA -0.065 4.390 4.350 0.176 0.000 0.261 529 E C -3.418 173.352 176.600 0.283 0.000 1.392 529 E CA -0.599 55.924 56.400 0.204 0.000 0.914 529 E CB 1.464 31.356 29.700 0.322 0.000 1.495 529 E HN -0.537 7.822 8.360 -0.001 0.000 0.426 530 N N -1.153 117.814 118.700 0.445 0.000 2.406 530 N HA 0.290 5.381 4.740 0.586 0.000 0.283 530 N C -2.326 173.465 175.510 0.468 0.000 1.074 530 N CA 0.203 53.565 53.050 0.519 0.000 0.916 530 N CB 3.856 42.551 38.487 0.347 0.000 1.639 530 N HN 0.002 8.513 8.380 0.384 0.100 0.485 531 I N 3.988 124.816 120.570 0.429 0.000 2.339 531 I HA 0.128 4.293 4.170 -0.172 -0.098 0.290 531 I C -2.422 173.633 176.117 -0.104 0.000 0.994 531 I CA -0.707 60.514 61.300 -0.132 0.000 1.191 531 I CB 1.873 39.371 38.000 -0.836 0.000 1.343 531 I HN -0.254 8.478 8.210 0.869 0.000 0.458 532 Y N 6.836 126.833 120.300 -0.505 0.000 2.679 532 Y HA 0.205 4.590 4.550 -0.513 -0.143 0.331 532 Y C -1.210 173.810 175.900 -1.467 0.000 1.183 532 Y CA -0.970 56.682 58.100 -0.746 0.000 1.290 532 Y CB 3.521 41.627 38.460 -0.591 0.000 1.489 532 Y HN 0.326 8.549 8.280 -0.095 0.000 0.583 533 L N 0.528 121.258 121.223 -0.820 0.000 2.481 533 L HA 0.213 3.861 4.340 -1.153 0.000 0.255 533 L C -1.811 174.632 176.870 -0.711 0.000 1.192 533 L CA -0.249 54.054 54.840 -0.896 0.000 0.924 533 L CB 0.714 42.254 42.059 -0.865 0.000 1.179 533 L HN 0.320 8.307 8.230 -0.388 0.009 0.491 534 V N 5.662 125.072 119.914 -0.840 0.000 2.356 534 V HA 0.065 3.733 4.120 -0.753 0.000 0.258 534 V C -1.553 173.958 176.094 -0.973 0.000 1.065 534 V CA -1.005 60.742 62.300 -0.922 0.000 0.935 534 V CB 0.379 31.421 31.823 -1.302 0.000 1.061 534 V HN -0.594 7.018 8.190 -0.963 0.000 0.484 535 G N 6.420 114.643 108.800 -0.962 0.000 2.417 535 G HA2 0.419 4.048 3.960 -0.846 0.000 0.334 535 G HA3 0.419 3.425 3.960 -1.634 -0.027 0.334 535 G C -1.599 172.771 174.900 -0.883 0.000 1.150 535 G CA -1.866 42.591 45.100 -1.071 0.000 0.923 535 G HN -0.487 7.284 8.290 -0.865 0.000 0.485 536 S N 2.629 118.020 115.700 -0.516 0.000 3.455 536 S HA -0.036 4.160 4.470 -0.458 0.000 0.288 536 S C -0.935 173.637 174.600 -0.047 0.000 1.231 536 S CA 0.807 58.923 58.200 -0.141 0.000 1.031 536 S CB -1.563 61.967 63.200 0.551 0.000 1.570 536 S HN -0.080 7.973 8.310 -0.295 0.081 0.519 537 I N 1.436 121.840 120.570 -0.276 0.000 2.802 537 I HA 0.263 4.357 4.170 -0.125 0.000 0.298 537 I C 0.111 176.085 176.117 -0.239 0.000 1.176 537 I CA -1.495 59.605 61.300 -0.334 0.000 1.025 537 I CB 3.776 41.255 38.000 -0.869 0.000 1.243 537 I HN -0.310 7.549 8.210 -0.397 0.113 0.424 538 S N 3.055 118.660 115.700 -0.159 0.000 2.372 538 S HA -0.383 4.065 4.470 -0.036 0.000 0.227 538 S C 1.332 175.852 174.600 -0.133 0.000 1.044 538 S CA 3.263 61.410 58.200 -0.088 0.000 1.050 538 S CB -0.082 63.090 63.200 -0.047 0.000 0.901 538 S HN 0.499 8.726 8.310 -0.138 0.000 0.447 539 Q N -1.796 117.886 119.800 -0.197 0.000 2.402 539 Q HA -0.055 4.206 4.340 -0.132 0.000 0.206 539 Q C 0.208 176.068 176.000 -0.232 0.000 0.919 539 Q CA 1.442 57.136 55.803 -0.180 0.000 0.923 539 Q CB 0.175 28.812 28.738 -0.169 0.000 1.048 539 Q HN 0.096 8.210 8.270 -0.258 0.001 0.515 540 L N 0.195 121.223 121.223 -0.325 0.000 2.851 540 L HA 0.411 4.671 4.340 -0.353 -0.132 0.237 540 L C -0.145 176.471 176.870 -0.423 0.000 1.257 540 L CA -0.171 54.426 54.840 -0.403 0.000 1.061 540 L CB -0.319 41.407 42.059 -0.555 0.000 1.372 540 L HN -0.453 7.383 8.230 -0.359 0.179 0.493 541 G N 0.836 109.460 108.800 -0.294 0.000 1.912 541 G HA2 -0.466 3.399 3.960 -0.157 0.000 0.243 541 G HA3 -0.466 3.499 3.960 -0.157 -0.100 0.243 541 G C 0.585 175.247 174.900 -0.396 0.000 0.677 541 G CA 1.276 46.234 45.100 -0.235 0.000 0.900 541 G HN -0.162 7.889 8.290 -0.234 0.098 0.397 542 D N -0.592 119.350 120.400 -0.762 0.000 2.280 542 D HA -0.309 3.590 4.640 -1.253 -0.011 0.206 542 D C -0.655 174.990 176.300 -1.092 0.000 0.988 542 D CA 2.040 55.151 54.000 -1.483 0.000 0.886 542 D CB 0.189 39.346 40.800 -2.740 0.000 0.914 542 D HN -0.323 7.618 8.370 -0.669 0.027 0.473 543 W N -3.369 118.064 121.300 0.222 0.000 1.903 543 W HA 0.082 5.174 4.660 0.719 0.000 0.349 543 W C -1.641 175.034 176.519 0.259 0.000 0.814 543 W CA -1.120 56.449 57.345 0.374 0.000 2.728 543 W CB 0.178 29.737 29.460 0.165 0.000 1.621 543 W HN -0.589 7.341 8.180 -0.295 0.073 0.644 544 E N 0.417 120.895 120.200 0.464 0.000 2.865 544 E HA 0.025 4.496 4.350 0.202 0.000 0.320 544 E C -0.620 176.048 176.600 0.113 0.000 1.098 544 E CA 0.277 56.810 56.400 0.221 0.000 0.632 544 E CB 0.695 30.451 29.700 0.093 0.000 1.272 544 E HN -0.160 8.430 8.360 0.523 0.083 0.434 545 T N 3.378 118.049 114.554 0.194 0.000 2.969 545 T HA -0.273 3.868 4.350 -0.348 0.000 0.271 545 T C 1.949 176.474 174.700 -0.290 0.000 1.127 545 T CA 2.443 64.409 62.100 -0.224 0.000 1.102 545 T CB -0.397 68.227 68.868 -0.407 0.000 0.855 545 T HN 0.368 8.939 8.240 0.553 0.000 0.536 546 S N 0.909 116.524 115.700 -0.141 0.000 2.462 546 S HA -0.240 4.155 4.470 -0.125 0.000 0.243 546 S C -0.035 174.507 174.600 -0.097 0.000 1.003 546 S CA 2.496 60.630 58.200 -0.110 0.000 0.970 546 S CB -0.503 62.663 63.200 -0.057 0.000 0.762 546 S HN 0.328 8.517 8.310 -0.062 0.084 0.510 547 D N -0.456 119.869 120.400 -0.125 0.000 2.785 547 D HA 0.217 4.805 4.640 -0.088 0.000 0.324 547 D C -1.189 174.993 176.300 -0.196 0.000 1.523 547 D CA -0.127 53.798 54.000 -0.126 0.000 0.789 547 D CB 1.353 42.082 40.800 -0.120 0.000 1.171 547 D HN -0.429 7.795 8.370 -0.146 0.059 0.447 548 G N -0.352 108.322 108.800 -0.211 0.000 3.348 548 G HA2 0.137 3.916 3.960 -0.421 0.000 0.180 548 G HA3 0.137 3.896 3.960 -0.377 -0.025 0.180 548 G C -1.888 172.872 174.900 -0.234 0.000 1.915 548 G CA -0.447 44.464 45.100 -0.315 0.000 0.937 548 G HN -0.260 7.820 8.290 -0.188 0.096 0.564 549 I N -1.017 119.425 120.570 -0.214 0.000 2.588 549 I HA 0.070 4.033 4.170 -0.346 0.000 0.278 549 I C -1.538 174.127 176.117 -0.753 0.000 1.144 549 I CA -2.038 58.977 61.300 -0.474 0.000 1.074 549 I CB 1.968 39.453 38.000 -0.857 0.000 1.235 549 I HN -0.349 7.795 8.210 -0.111 -0.001 0.472 550 A N 7.190 129.268 122.820 -1.237 0.000 2.406 550 A HA -0.067 2.635 4.320 -2.853 -0.094 0.243 550 A C -1.247 175.875 177.584 -0.771 0.000 1.082 550 A CA 0.233 51.075 52.037 -1.990 0.000 0.786 550 A CB 0.764 18.644 19.000 -1.867 0.000 1.029 550 A HN 0.075 7.764 8.150 -0.768 0.000 0.495 551 L N -1.838 119.121 121.223 -0.441 0.000 2.388 551 L HA 0.670 5.061 4.340 -0.074 -0.095 0.264 551 L C -0.825 176.110 176.870 0.108 0.000 0.998 551 L CA -0.571 54.252 54.840 -0.029 0.000 0.817 551 L CB 3.875 46.044 42.059 0.183 0.000 1.338 551 L HN -0.266 7.678 8.230 -0.476 0.000 0.414 552 S N 0.117 115.969 115.700 0.252 0.000 2.911 552 S HA 0.715 5.263 4.470 -0.151 -0.168 0.319 552 S C -2.185 172.232 174.600 -0.304 0.000 1.154 552 S CA -2.362 55.846 58.200 0.015 0.000 0.857 552 S CB 2.437 65.666 63.200 0.049 0.000 1.279 552 S HN -0.298 8.349 8.310 0.562 0.000 0.593 553 A N 0.583 123.168 122.820 -0.391 0.000 2.644 553 A HA 0.446 4.300 4.320 -0.776 0.000 0.343 553 A C -1.389 175.990 177.584 -0.342 0.000 1.324 553 A CA -1.748 49.991 52.037 -0.497 0.000 0.846 553 A CB 0.590 19.411 19.000 -0.298 0.000 1.128 553 A HN -0.051 7.932 8.150 -0.278 0.000 0.484 554 D N 2.260 122.416 120.400 -0.406 0.000 2.194 554 D HA -0.204 4.405 4.640 -0.052 0.000 0.204 554 D C 0.305 176.549 176.300 -0.093 0.000 0.964 554 D CA 2.454 56.394 54.000 -0.100 0.000 0.846 554 D CB 0.143 41.005 40.800 0.103 0.000 0.962 554 D HN 0.407 8.220 8.370 -0.928 0.000 0.490 555 K N -2.388 117.919 120.400 -0.155 0.000 2.286 555 K HA -0.010 4.308 4.320 -0.003 0.000 0.203 555 K C 0.570 177.210 176.600 0.066 0.000 1.078 555 K CA 0.221 56.493 56.287 -0.024 0.000 0.957 555 K CB 0.692 33.188 32.500 -0.008 0.000 1.018 555 K HN -0.463 7.556 8.250 -0.350 0.020 0.484 556 Y N -0.254 119.897 120.300 -0.248 0.000 2.990 556 Y HA -0.247 4.211 4.550 -0.154 0.000 0.493 556 Y C 0.591 176.401 175.900 -0.150 0.000 0.942 556 Y CA 0.986 58.958 58.100 -0.215 0.000 2.073 556 Y CB 0.061 38.327 38.460 -0.323 0.000 1.642 556 Y HN -0.043 8.219 8.280 -0.030 0.000 0.689 557 T N -1.779 112.771 114.554 -0.006 0.000 3.332 557 T HA 0.004 4.465 4.350 0.186 0.000 0.367 557 T C -0.322 174.328 174.700 -0.083 0.000 1.244 557 T CA 0.179 62.318 62.100 0.065 0.000 0.977 557 T CB 0.814 69.709 68.868 0.044 0.000 1.784 557 T HN -0.162 8.075 8.240 -0.006 0.000 0.553 558 S N -1.560 113.852 115.700 -0.481 0.000 2.483 558 S HA -0.113 4.083 4.470 -0.457 0.000 0.221 558 S C 1.140 175.399 174.600 -0.568 0.000 1.030 558 S CA 1.266 58.947 58.200 -0.866 0.000 0.925 558 S CB 0.177 62.093 63.200 -2.141 0.000 0.795 558 S HN 0.014 8.079 8.310 -0.409 0.000 0.511 559 S N 1.293 116.696 115.700 -0.495 0.000 2.297 559 S HA -0.211 4.088 4.470 -0.285 0.000 0.200 559 S C -1.321 173.008 174.600 -0.452 0.000 1.011 559 S CA 2.219 60.207 58.200 -0.352 0.000 0.938 559 S CB 0.690 63.745 63.200 -0.241 0.000 0.924 559 S HN -0.188 7.833 8.310 -0.482 0.000 0.504 560 D N -2.801 117.184 120.400 -0.692 0.000 3.279 560 D HA 0.238 4.549 4.640 -0.734 -0.112 0.170 560 D C -2.058 173.181 176.300 -1.769 0.000 1.215 560 D CA -0.355 52.983 54.000 -1.104 0.000 1.618 560 D CB 0.468 40.504 40.800 -1.274 0.000 1.028 560 D HN -0.204 7.815 8.370 -0.586 0.000 0.783 561 P HA -0.011 4.317 4.420 -0.337 -0.110 0.220 561 P C -0.338 176.924 177.300 -0.064 0.000 1.152 561 P CA 1.660 64.560 63.100 -0.332 0.000 0.812 561 P CB 0.946 32.629 31.700 -0.028 0.000 0.792 562 L N -8.440 112.711 121.223 -0.120 0.000 2.640 562 L HA 0.338 4.830 4.340 0.254 0.000 0.230 562 L C -0.953 175.924 176.870 0.012 0.000 1.123 562 L CA -1.870 52.883 54.840 -0.144 0.000 0.900 562 L CB -1.392 40.122 42.059 -0.908 0.000 1.146 562 L HN -0.720 7.378 8.230 -0.219 0.000 0.484 563 W N -3.149 118.074 121.300 -0.128 0.000 4.569 563 W HA -0.433 4.799 4.660 -0.009 -0.577 0.435 563 W C -0.835 175.732 176.519 0.081 0.000 1.802 563 W CA 0.827 58.150 57.345 -0.037 0.000 0.727 563 W CB -3.443 25.970 29.460 -0.080 0.000 2.888 563 W HN -0.506 7.032 8.180 -0.930 0.084 0.877 564 Y N -2.873 117.411 120.300 -0.027 0.000 2.593 564 Y HA 0.870 5.644 4.550 0.035 -0.204 0.330 564 Y C -1.780 174.133 175.900 0.022 0.000 1.223 564 Y CA -3.658 54.432 58.100 -0.016 0.000 1.350 564 Y CB 2.710 41.104 38.460 -0.110 0.000 1.499 564 Y HN -0.528 8.119 8.280 0.415 -0.118 0.554 565 V N -2.363 117.392 119.914 -0.266 0.000 3.045 565 V HA 0.125 3.832 4.120 -0.688 0.000 0.261 565 V C -2.551 173.472 176.094 -0.118 0.000 1.836 565 V CA -0.491 61.617 62.300 -0.320 0.000 0.950 565 V CB 1.923 33.708 31.823 -0.063 0.000 1.363 565 V HN -0.282 7.817 8.190 -0.152 0.000 0.454 566 T N 5.925 120.410 114.554 -0.115 0.000 3.337 566 T HA 0.348 4.898 4.350 0.033 -0.180 0.321 566 T C -1.102 173.592 174.700 -0.010 0.000 0.852 566 T CA 0.092 62.170 62.100 -0.037 0.000 1.242 566 T CB 0.394 69.188 68.868 -0.123 0.000 0.979 566 T HN 0.245 8.367 8.240 -0.196 0.000 0.508 567 V N 5.200 125.182 119.914 0.114 0.000 3.204 567 V HA 0.404 4.506 4.120 -0.029 0.000 0.316 567 V C -1.758 174.357 176.094 0.034 0.000 1.160 567 V CA -2.988 59.331 62.300 0.032 0.000 1.044 567 V CB 3.258 35.071 31.823 -0.017 0.000 1.136 567 V HN -0.275 8.123 8.190 0.348 0.000 0.455 568 T N -0.769 113.777 114.554 -0.012 0.000 2.861 568 T HA 0.284 4.772 4.350 -0.023 -0.152 0.287 568 T C -1.426 173.245 174.700 -0.048 0.000 1.003 568 T CA -2.244 59.840 62.100 -0.026 0.000 0.977 568 T CB 1.676 70.526 68.868 -0.030 0.000 0.996 568 T HN -0.078 8.143 8.240 -0.032 0.000 0.448 569 L N 3.840 125.027 121.223 -0.061 0.000 2.325 569 L HA 0.526 4.793 4.340 -0.123 0.000 0.281 569 L C -2.183 174.638 176.870 -0.082 0.000 1.004 569 L CA -3.753 51.021 54.840 -0.110 0.000 0.823 569 L CB 2.472 44.428 42.059 -0.170 0.000 1.236 569 L HN -0.048 8.088 8.230 -0.053 0.062 0.415 570 P HA 0.159 4.706 4.420 -0.011 -0.133 0.244 570 P C -1.544 175.742 177.300 -0.024 0.000 1.769 570 P CA -0.637 62.441 63.100 -0.037 0.000 1.102 570 P CB -1.682 29.995 31.700 -0.038 0.000 1.937 571 A N 2.896 125.739 122.820 0.039 0.000 2.506 571 A HA 0.198 4.613 4.320 0.159 0.000 0.305 571 A C -2.151 175.632 177.584 0.332 0.000 1.166 571 A CA 0.105 52.250 52.037 0.180 0.000 0.638 571 A CB 2.137 21.153 19.000 0.026 0.000 1.336 571 A HN -0.311 7.844 8.150 0.054 0.028 0.493 572 G N -2.387 106.699 108.800 0.476 0.000 4.579 572 G HA2 0.109 4.302 3.960 0.283 0.000 0.237 572 G HA3 0.109 4.171 3.960 0.170 0.000 0.237 572 G C -2.498 172.439 174.900 0.061 0.000 2.441 572 G CA 0.558 45.811 45.100 0.254 0.000 0.613 572 G HN 0.036 8.728 8.290 0.670 0.000 0.284 573 E N -1.575 118.454 120.200 -0.285 0.000 2.090 573 E HA 0.103 4.292 4.350 -0.262 0.004 0.221 573 E C -2.304 173.671 176.600 -1.041 0.000 1.323 573 E CA -0.954 55.134 56.400 -0.520 0.000 0.934 573 E CB 3.828 33.346 29.700 -0.302 0.000 1.828 573 E HN -0.519 7.581 8.360 -0.434 0.000 0.519 574 S N 0.210 115.498 115.700 -0.687 0.000 2.528 574 S HA -0.087 4.178 4.470 -0.342 0.000 0.277 574 S C -1.051 173.245 174.600 -0.507 0.000 1.297 574 S CA 0.851 58.779 58.200 -0.453 0.000 1.052 574 S CB 0.430 63.548 63.200 -0.137 0.000 0.917 574 S HN 0.071 8.128 8.310 -0.423 0.000 0.492 575 F N 4.195 124.307 119.950 0.269 0.000 2.569 575 F HA 0.184 4.946 4.527 0.193 -0.119 0.312 575 F C -0.847 175.176 175.800 0.372 0.000 1.109 575 F CA -2.125 56.049 58.000 0.289 0.000 0.919 575 F CB 3.408 42.639 39.000 0.387 0.000 1.211 575 F HN -0.115 8.262 8.300 0.128 0.000 0.446 576 E N 0.717 121.185 120.200 0.447 0.000 2.371 576 E HA 0.006 4.617 4.350 0.434 0.000 0.257 576 E C -1.308 175.423 176.600 0.217 0.000 1.134 576 E CA -0.147 56.489 56.400 0.394 0.000 0.919 576 E CB 1.520 31.513 29.700 0.489 0.000 1.025 576 E HN 0.114 8.719 8.360 0.409 0.000 0.438 577 Y N -1.396 118.998 120.300 0.156 0.000 2.513 577 Y HA 0.030 4.559 4.550 -0.036 0.000 0.341 577 Y C -1.181 174.753 175.900 0.057 0.000 1.075 577 Y CA -0.855 57.291 58.100 0.078 0.000 1.190 577 Y CB 0.649 39.228 38.460 0.197 0.000 1.111 577 Y HN 0.088 8.610 8.280 0.402 0.000 0.644 578 K N 1.988 122.347 120.400 -0.067 0.000 2.154 578 K HA 0.113 4.548 4.320 0.192 0.000 0.264 578 K C -1.379 175.160 176.600 -0.101 0.000 1.008 578 K CA -0.965 55.329 56.287 0.012 0.000 0.937 578 K CB 1.236 33.751 32.500 0.025 0.000 1.002 578 K HN -0.641 7.637 8.250 -0.350 -0.237 0.469 579 F N 3.058 122.973 119.950 -0.059 0.000 2.480 579 F HA 0.042 4.456 4.527 -0.188 0.000 0.329 579 F C -2.021 173.711 175.800 -0.114 0.000 1.091 579 F CA -1.144 56.819 58.000 -0.062 0.000 0.972 579 F CB 3.890 43.003 39.000 0.189 0.000 1.150 579 F HN -0.457 8.013 8.300 0.284 0.000 0.467 580 I N -2.367 117.933 120.570 -0.451 0.000 2.582 580 I HA 0.377 4.773 4.170 0.204 -0.103 0.292 580 I C -2.653 173.533 176.117 0.116 0.000 1.066 580 I CA -2.319 58.867 61.300 -0.190 0.000 1.053 580 I CB 4.159 41.504 38.000 -1.091 0.000 1.241 580 I HN -0.395 6.912 8.210 -1.504 0.000 0.421 581 R N 6.176 126.923 120.500 0.413 0.000 2.272 581 R HA 0.367 4.701 4.340 -0.009 0.000 0.323 581 R C -1.449 174.911 176.300 0.099 0.000 1.002 581 R CA -1.677 54.510 56.100 0.145 0.000 0.900 581 R CB 1.199 31.549 30.300 0.085 0.000 1.151 581 R HN -0.126 8.456 8.270 0.520 0.000 0.507 582 I N 8.025 128.646 120.570 0.085 0.000 2.471 582 I HA 0.024 4.433 4.170 0.165 -0.140 0.286 582 I C -0.639 175.566 176.117 0.147 0.000 1.079 582 I CA -1.466 59.925 61.300 0.151 0.000 1.398 582 I CB 0.219 38.334 38.000 0.192 0.000 1.403 582 I HN 0.492 8.753 8.210 0.085 0.000 0.530 583 E N 8.532 128.825 120.200 0.155 0.000 2.790 583 E HA 0.369 5.056 4.350 0.222 -0.203 0.256 583 E C 0.677 177.391 176.600 0.189 0.000 1.246 583 E CA -1.327 55.183 56.400 0.183 0.000 1.041 583 E CB 2.113 31.906 29.700 0.155 0.000 1.272 583 E HN -0.493 7.957 8.360 0.149 0.000 0.603 584 S N -1.594 114.214 115.700 0.179 0.000 2.562 584 S HA -0.029 4.642 4.470 0.141 -0.116 0.221 584 S C -0.190 174.475 174.600 0.108 0.000 0.975 584 S CA 0.816 59.101 58.200 0.141 0.000 0.918 584 S CB 0.026 63.307 63.200 0.134 0.000 0.772 584 S HN 0.338 8.793 8.310 0.186 -0.033 0.531 585 D N -1.173 119.290 120.400 0.105 0.000 2.336 585 D HA 0.089 4.773 4.640 0.073 0.000 0.228 585 D C -0.681 175.664 176.300 0.075 0.000 1.120 585 D CA -0.543 53.506 54.000 0.082 0.000 0.839 585 D CB -0.801 40.046 40.800 0.078 0.000 0.932 585 D HN -0.298 8.086 8.370 0.119 0.057 0.509 586 D N -0.031 120.419 120.400 0.084 0.000 3.082 586 D HA -0.430 4.258 4.640 0.081 0.000 0.234 586 D C -1.585 174.756 176.300 0.067 0.000 1.159 586 D CA 1.732 55.775 54.000 0.072 0.000 0.875 586 D CB -1.290 39.541 40.800 0.053 0.000 0.946 586 D HN -0.375 7.942 8.370 0.098 0.111 0.411 587 S N 0.850 116.602 115.700 0.086 0.000 2.511 587 S HA 0.053 4.559 4.470 0.059 0.000 0.283 587 S C -1.219 173.456 174.600 0.125 0.000 1.078 587 S CA -0.561 57.688 58.200 0.082 0.000 0.994 587 S CB 0.926 64.171 63.200 0.076 0.000 1.171 587 S HN -0.140 8.232 8.310 0.104 0.000 0.444 588 V N 5.955 125.957 119.914 0.146 0.000 2.455 588 V HA -0.104 4.298 4.120 0.244 -0.135 0.273 588 V C 0.132 176.420 176.094 0.323 0.000 1.045 588 V CA -0.371 62.092 62.300 0.272 0.000 0.976 588 V CB -0.005 32.085 31.823 0.446 0.000 0.993 588 V HN 0.472 8.723 8.190 0.102 0.000 0.475 589 E N 6.087 126.484 120.200 0.329 0.000 2.122 589 E HA 0.077 4.575 4.350 0.246 0.000 0.288 589 E C -0.857 176.013 176.600 0.450 0.000 1.260 589 E CA -1.479 55.111 56.400 0.317 0.000 1.344 589 E CB -1.346 28.518 29.700 0.272 0.000 1.337 589 E HN 0.176 8.720 8.360 0.306 0.000 0.484 590 W N 3.162 124.554 121.300 0.152 0.000 2.855 590 W HA -0.408 4.376 4.660 0.206 0.000 0.449 590 W C -0.204 176.443 176.519 0.214 0.000 1.068 590 W CA 0.507 57.961 57.345 0.182 0.000 1.406 590 W CB -1.083 28.456 29.460 0.132 0.000 1.401 590 W HN -0.132 8.395 8.180 0.666 0.053 0.528 591 E N 3.730 124.188 120.200 0.430 0.000 2.175 591 E HA -0.292 4.091 4.350 0.054 0.000 0.247 591 E C -0.981 175.749 176.600 0.217 0.000 1.259 591 E CA 0.901 57.421 56.400 0.200 0.000 0.969 591 E CB -0.499 29.217 29.700 0.028 0.000 1.051 591 E HN 0.030 8.739 8.360 0.581 0.000 0.448 592 S N 4.370 120.188 115.700 0.195 0.000 2.575 592 S HA 0.065 4.686 4.470 0.251 0.000 0.237 592 S C -0.441 174.235 174.600 0.126 0.000 0.975 592 S CA -0.637 57.694 58.200 0.219 0.000 0.960 592 S CB -0.003 63.372 63.200 0.291 0.000 0.822 592 S HN -0.093 8.318 8.310 0.168 0.000 0.472 593 D N 2.831 123.259 120.400 0.048 0.000 2.107 593 D HA 0.018 4.672 4.640 0.023 0.000 0.204 593 D C -1.028 175.288 176.300 0.027 0.000 0.978 593 D CA 2.495 56.499 54.000 0.007 0.000 0.852 593 D CB -0.604 40.153 40.800 -0.070 0.000 1.008 593 D HN 0.195 8.490 8.370 0.012 0.083 0.458 594 P HA 0.091 4.534 4.420 0.038 0.000 0.302 594 P C -2.202 175.166 177.300 0.114 0.000 1.301 594 P CA -0.451 62.678 63.100 0.049 0.000 0.745 594 P CB 0.881 32.598 31.700 0.027 0.000 1.331 595 N N -5.092 113.690 118.700 0.136 0.000 3.452 595 N HA -0.074 4.800 4.740 0.225 0.000 0.231 595 N C -2.228 173.397 175.510 0.191 0.000 1.264 595 N CA -0.020 53.141 53.050 0.186 0.000 0.928 595 N CB 1.787 40.376 38.487 0.171 0.000 1.547 595 N HN -0.108 8.342 8.380 0.116 0.000 0.509 596 R N 0.009 120.661 120.500 0.253 0.000 2.836 596 R HA 0.433 4.866 4.340 0.155 0.000 0.269 596 R C -2.597 173.878 176.300 0.292 0.000 1.010 596 R CA -1.654 54.587 56.100 0.235 0.000 0.930 596 R CB 4.460 34.919 30.300 0.264 0.000 1.218 596 R HN -0.195 8.254 8.270 0.298 0.000 0.473 597 E N -0.202 120.111 120.200 0.189 0.000 2.914 597 E HA 0.246 4.993 4.350 0.412 -0.150 0.246 597 E C -1.655 175.019 176.600 0.123 0.000 1.146 597 E CA -1.227 55.315 56.400 0.236 0.000 0.803 597 E CB 0.310 30.099 29.700 0.148 0.000 1.409 597 E HN 0.024 8.436 8.360 0.088 0.000 0.392 598 Y N 5.532 125.825 120.300 -0.012 0.000 2.637 598 Y HA -0.089 4.338 4.550 -0.205 0.000 0.350 598 Y C -0.130 175.796 175.900 0.043 0.000 1.069 598 Y CA 0.589 58.592 58.100 -0.162 0.000 1.397 598 Y CB 0.808 38.910 38.460 -0.597 0.000 1.163 598 Y HN -0.329 8.191 8.280 0.399 0.000 0.527 599 T N 6.257 120.787 114.554 -0.040 0.000 3.766 599 T HA 0.021 4.423 4.350 -0.127 -0.128 0.327 599 T C -0.760 173.941 174.700 0.003 0.000 1.595 599 T CA -2.169 59.892 62.100 -0.065 0.000 1.204 599 T CB -1.104 67.701 68.868 -0.106 0.000 1.245 599 T HN 0.065 8.153 8.240 -0.253 0.000 0.875 600 V N 5.219 125.263 119.914 0.216 0.000 2.458 600 V HA 0.035 4.372 4.120 0.362 0.000 0.287 600 V C -1.479 174.673 176.094 0.096 0.000 1.009 600 V CA -2.846 59.642 62.300 0.314 0.000 1.091 600 V CB -0.383 31.746 31.823 0.510 0.000 0.960 600 V HN -0.552 7.767 8.190 0.279 0.039 0.476 601 P HA 0.031 4.448 4.420 -0.005 0.000 0.280 601 P C -1.055 176.277 177.300 0.053 0.000 1.244 601 P CA -0.937 62.179 63.100 0.027 0.000 0.784 601 P CB 0.986 32.693 31.700 0.011 0.000 0.913 602 Q N 3.488 123.312 119.800 0.040 0.000 2.534 602 Q HA -0.118 4.264 4.340 0.071 0.000 0.223 602 Q C -1.162 174.860 176.000 0.036 0.000 1.239 602 Q CA 0.038 55.872 55.803 0.051 0.000 0.936 602 Q CB -0.839 27.928 28.738 0.048 0.000 1.457 602 Q HN 0.382 8.664 8.270 0.020 0.000 0.547 603 A N 2.121 124.964 122.820 0.038 0.000 2.567 603 A HA 0.307 4.640 4.320 0.022 0.000 0.289 603 A C -1.126 176.474 177.584 0.026 0.000 1.177 603 A CA -0.820 51.232 52.037 0.026 0.000 0.694 603 A CB 1.513 20.524 19.000 0.019 0.000 1.292 603 A HN -0.497 7.682 8.150 0.048 0.000 0.425 604 c N -1.121 117.490 118.600 0.019 0.000 2.472 604 c HA 0.064 4.645 4.570 0.019 0.000 0.278 604 c C 0.858 174.958 174.090 0.017 0.000 1.447 604 c CA -0.670 55.669 56.329 0.017 0.000 1.773 604 c CB -1.309 41.208 42.510 0.012 0.000 1.793 604 c HN 0.112 8.351 8.230 0.016 0.000 0.544 605 G N -1.488 107.323 108.800 0.017 0.000 2.798 605 G HA2 0.196 4.165 3.960 0.016 0.000 0.286 605 G HA3 0.196 4.162 3.960 0.010 0.000 0.286 605 G C -1.394 173.520 174.900 0.022 0.000 1.389 605 G CA -0.701 44.409 45.100 0.016 0.000 0.894 605 G HN -0.629 7.612 8.290 0.018 0.060 0.488 606 T N -3.254 111.312 114.554 0.020 0.000 4.039 606 T HA -0.319 4.042 4.350 0.019 0.000 0.352 606 T C -0.612 174.126 174.700 0.063 0.000 0.756 606 T CA 1.124 63.240 62.100 0.026 0.000 1.923 606 T CB -1.306 67.569 68.868 0.011 0.000 1.848 606 T HN 0.223 8.471 8.240 0.014 0.000 0.835 607 S N -4.089 111.653 115.700 0.069 0.000 2.754 607 S HA 0.064 4.622 4.470 0.146 0.000 0.247 607 S C -1.561 173.094 174.600 0.092 0.000 1.031 607 S CA -0.067 58.193 58.200 0.100 0.000 1.014 607 S CB 0.955 64.196 63.200 0.069 0.000 0.918 607 S HN -0.102 8.236 8.310 0.048 0.000 0.519 608 T N -1.818 112.794 114.554 0.098 0.000 3.483 608 T HA 0.425 4.920 4.350 0.032 -0.125 0.329 608 T C -1.433 173.317 174.700 0.083 0.000 1.014 608 T CA -0.646 61.489 62.100 0.059 0.000 1.056 608 T CB 2.123 70.994 68.868 0.005 0.000 1.090 608 T HN -0.669 7.566 8.240 0.097 0.063 0.460 609 A N 4.943 127.850 122.820 0.143 0.000 2.548 609 A HA 0.561 4.888 4.320 0.011 0.000 0.282 609 A C -2.023 175.544 177.584 -0.027 0.000 1.288 609 A CA -0.841 51.243 52.037 0.079 0.000 0.748 609 A CB 2.377 21.419 19.000 0.071 0.000 1.339 609 A HN 0.094 8.331 8.150 0.144 0.000 0.475 610 T N -4.619 109.898 114.554 -0.061 0.000 2.923 610 T HA 0.526 4.872 4.350 -0.221 -0.129 0.281 610 T C -0.309 174.300 174.700 -0.150 0.000 0.995 610 T CA -1.342 60.674 62.100 -0.139 0.000 0.985 610 T CB 1.991 70.807 68.868 -0.086 0.000 1.114 610 T HN -0.043 8.164 8.240 -0.056 0.000 0.548 611 V N -1.383 118.421 119.914 -0.182 0.000 3.557 611 V HA 0.343 4.470 4.120 0.011 0.000 0.335 611 V C -1.044 175.120 176.094 0.117 0.000 1.061 611 V CA -1.693 60.579 62.300 -0.047 0.000 1.507 611 V CB -0.420 31.271 31.823 -0.220 0.000 0.821 611 V HN 0.168 8.252 8.190 -0.178 0.000 0.496 612 T N 1.691 116.293 114.554 0.080 0.000 2.909 612 T HA 0.272 4.842 4.350 0.144 -0.134 0.286 612 T C -0.293 174.476 174.700 0.117 0.000 1.002 612 T CA -1.053 61.112 62.100 0.107 0.000 1.074 612 T CB 1.695 70.599 68.868 0.060 0.000 0.984 612 T HN -0.106 8.155 8.240 0.034 0.000 0.495 613 D N 1.657 122.123 120.400 0.109 0.000 2.970 613 D HA 0.389 5.076 4.640 0.078 0.000 0.344 613 D C -1.946 174.394 176.300 0.068 0.000 1.365 613 D CA 0.073 54.123 54.000 0.084 0.000 0.910 613 D CB 3.390 44.245 40.800 0.092 0.000 1.445 613 D HN 0.261 8.697 8.370 0.111 0.000 0.532 614 T N -2.405 112.210 114.554 0.101 0.000 2.786 614 T HA 0.298 4.781 4.350 0.102 -0.072 0.316 614 T C -1.978 172.941 174.700 0.365 0.000 1.503 614 T CA -1.139 61.057 62.100 0.160 0.000 1.019 614 T CB 2.169 71.106 68.868 0.116 0.000 1.415 614 T HN 0.005 8.309 8.240 0.107 0.000 0.496 615 W N 3.327 124.527 121.300 -0.168 0.000 2.316 615 W HA 0.064 4.595 4.660 -0.214 0.000 0.321 615 W C -0.459 176.011 176.519 -0.083 0.000 1.203 615 W CA -0.588 56.658 57.345 -0.165 0.000 1.214 615 W CB 1.468 30.821 29.460 -0.177 0.000 1.169 615 W HN -0.070 8.324 8.180 0.357 0.000 0.561 616 R N 0.000 120.366 120.500 -0.223 0.000 2.786 616 R HA 0.000 4.308 4.340 -0.053 0.000 0.208 616 R CA 0.000 56.017 56.100 -0.138 0.000 0.921 616 R CB 0.000 30.181 30.300 -0.198 0.000 0.687 616 R HN 0.000 7.907 8.270 -0.605 0.000 0.535