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 1ac0_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 4.575 4.570 0.009 0.000 0.325 509 c C 0.000 174.093 174.090 0.006 0.000 1.270 509 c CA 0.000 56.334 56.329 0.008 0.000 1.963 509 c CB 0.000 42.517 42.510 0.011 0.000 2.134 510 T N 0.700 115.258 114.554 0.006 0.000 3.550 510 T HA 0.238 4.589 4.350 0.003 0.000 0.261 510 T C -0.920 173.782 174.700 0.004 0.000 0.990 510 T CA 0.838 62.939 62.100 0.003 0.000 1.142 510 T CB 0.522 69.390 68.868 0.001 0.000 1.173 510 T HN 0.200 8.445 8.240 0.007 0.000 0.405 511 T N -1.656 112.900 114.554 0.004 0.000 4.022 511 T HA 0.032 4.386 4.350 0.007 0.000 0.322 511 T C -2.170 172.533 174.700 0.005 0.000 0.840 511 T CA 0.653 62.755 62.100 0.005 0.000 1.260 511 T CB -1.667 67.202 68.868 0.002 0.000 0.936 511 T HN -0.503 7.739 8.240 0.004 0.000 0.474 512 P HA 0.275 4.694 4.420 -0.002 0.000 0.276 512 P C -0.859 176.441 177.300 0.001 0.000 1.244 512 P CA -0.229 62.870 63.100 -0.002 0.000 0.801 512 P CB 0.426 32.120 31.700 -0.009 0.000 1.006 513 T N -4.930 109.624 114.554 -0.001 0.000 3.533 513 T HA 0.102 4.458 4.350 0.011 0.000 0.275 513 T C -0.676 174.015 174.700 -0.015 0.000 1.000 513 T CA -1.107 60.997 62.100 0.007 0.000 1.015 513 T CB -0.233 68.652 68.868 0.028 0.000 1.153 513 T HN -0.192 8.045 8.240 -0.005 0.000 0.504 514 A N 2.119 124.919 122.820 -0.033 0.000 2.363 514 A HA 0.254 4.603 4.320 -0.083 -0.079 0.270 514 A C -1.095 176.442 177.584 -0.079 0.000 1.121 514 A CA -0.288 51.710 52.037 -0.065 0.000 0.800 514 A CB 1.201 20.165 19.000 -0.060 0.000 1.052 514 A HN -0.221 7.913 8.150 -0.026 0.000 0.493 515 V N 2.773 122.612 119.914 -0.126 0.000 2.270 515 V HA 0.218 4.472 4.120 -0.115 -0.203 0.263 515 V C -0.134 175.853 176.094 -0.180 0.000 1.066 515 V CA -1.498 60.704 62.300 -0.162 0.000 0.857 515 V CB -0.572 31.100 31.823 -0.252 0.000 1.099 515 V HN 0.186 8.260 8.190 -0.155 0.022 0.476 516 A N 9.675 132.413 122.820 -0.137 0.000 2.395 516 A HA 0.468 4.900 4.320 -0.103 -0.174 0.286 516 A C -1.091 176.371 177.584 -0.202 0.000 1.193 516 A CA -0.741 51.219 52.037 -0.128 0.000 0.852 516 A CB 0.237 19.182 19.000 -0.092 0.000 1.118 516 A HN 0.229 8.314 8.150 -0.108 0.000 0.524 517 V N 4.863 124.611 119.914 -0.276 0.000 2.555 517 V HA 0.490 4.532 4.120 -0.409 -0.168 0.302 517 V C -0.329 175.299 176.094 -0.777 0.000 1.038 517 V CA -3.102 58.861 62.300 -0.562 0.000 0.887 517 V CB 2.198 33.522 31.823 -0.832 0.000 0.991 517 V HN -0.039 8.061 8.190 -0.151 0.000 0.434 518 T N 4.613 118.792 114.554 -0.625 0.000 2.744 518 T HA 0.394 4.725 4.350 -0.281 -0.150 0.291 518 T C -0.816 173.568 174.700 -0.527 0.000 0.957 518 T CA -1.483 60.358 62.100 -0.431 0.000 1.002 518 T CB 0.152 68.898 68.868 -0.204 0.000 0.919 518 T HN 0.447 8.406 8.240 -0.468 0.000 0.468 519 F N 3.902 123.798 119.950 -0.090 0.000 2.492 519 F HA 0.447 5.059 4.527 0.005 -0.083 0.327 519 F C -1.352 174.426 175.800 -0.037 0.000 1.079 519 F CA -2.217 55.765 58.000 -0.030 0.000 0.967 519 F CB 3.019 42.023 39.000 0.007 0.000 1.169 519 F HN 0.005 8.387 8.300 0.320 0.110 0.472 520 D N -0.577 119.933 120.400 0.184 0.000 2.476 520 D HA 0.318 5.049 4.640 0.152 0.000 0.251 520 D C -2.022 174.335 176.300 0.095 0.000 1.291 520 D CA 0.133 54.211 54.000 0.130 0.000 0.939 520 D CB 2.908 43.764 40.800 0.093 0.000 1.221 520 D HN -0.093 8.388 8.370 0.186 0.000 0.567 521 L N 5.169 126.426 121.223 0.057 0.000 2.305 521 L HA 0.909 5.549 4.340 -0.048 -0.329 0.284 521 L C -1.416 175.443 176.870 -0.018 0.000 1.013 521 L CA -2.003 52.782 54.840 -0.091 0.000 0.819 521 L CB 3.618 45.405 42.059 -0.454 0.000 1.227 521 L HN -0.013 8.281 8.230 0.106 0.000 0.417 522 T N 7.418 121.996 114.554 0.040 0.000 2.739 522 T HA 0.109 4.598 4.350 0.233 0.000 0.298 522 T C -1.144 173.632 174.700 0.126 0.000 0.929 522 T CA 0.918 63.104 62.100 0.143 0.000 1.014 522 T CB -0.590 68.362 68.868 0.140 0.000 0.914 522 T HN -0.216 8.049 8.240 0.041 0.000 0.509 523 A N 7.704 130.652 122.820 0.213 0.000 3.785 523 A HA 0.407 4.858 4.320 0.219 0.000 0.171 523 A C -2.111 175.828 177.584 0.592 0.000 0.708 523 A CA -0.415 51.738 52.037 0.193 0.000 0.959 523 A CB 1.981 20.591 19.000 -0.650 0.000 1.828 523 A HN 0.110 8.539 8.150 0.464 0.000 0.804 524 T N -0.759 114.359 114.554 0.940 0.000 4.325 524 T HA 0.059 4.656 4.350 0.428 0.010 0.338 524 T C -1.431 173.651 174.700 0.636 0.000 0.768 524 T CA 0.079 62.542 62.100 0.605 0.000 0.932 524 T CB 0.647 69.709 68.868 0.323 0.000 1.207 524 T HN -0.105 8.644 8.240 0.849 0.000 0.457 525 T N 5.666 120.401 114.554 0.302 0.000 2.788 525 T HA -0.059 4.909 4.350 0.619 -0.247 0.280 525 T C 0.392 175.156 174.700 0.107 0.000 0.984 525 T CA -0.927 61.287 62.100 0.190 0.000 0.972 525 T CB 1.046 69.583 68.868 -0.552 0.000 1.039 525 T HN -0.257 7.820 8.240 -0.255 0.010 0.530 526 T N 4.821 119.453 114.554 0.130 0.000 3.383 526 T HA 0.109 4.538 4.350 0.132 0.000 0.324 526 T C -1.078 173.722 174.700 0.167 0.000 1.822 526 T CA -2.059 60.122 62.100 0.136 0.000 1.424 526 T CB -1.075 67.876 68.868 0.138 0.000 1.093 526 T HN 0.012 8.614 8.240 0.159 -0.267 0.748 527 Y N 2.987 123.254 120.300 -0.056 0.000 3.037 527 Y HA -0.453 4.035 4.550 -0.103 0.000 0.204 527 Y C -1.268 174.606 175.900 -0.044 0.000 1.275 527 Y CA 1.534 59.593 58.100 -0.067 0.000 1.066 527 Y CB -2.125 36.308 38.460 -0.045 0.000 1.305 527 Y HN -0.389 7.886 8.280 0.086 0.057 0.499 528 G N -1.098 107.672 108.800 -0.050 0.000 3.669 528 G HA2 -0.021 3.902 3.960 -0.062 0.000 0.230 528 G HA3 -0.021 3.972 3.960 0.054 0.000 0.230 528 G C -2.887 172.030 174.900 0.029 0.000 2.671 528 G CA 0.174 45.269 45.100 -0.009 0.000 0.975 528 G HN -0.563 7.662 8.290 -0.109 0.000 0.448 529 E N -3.297 116.907 120.200 0.007 0.000 2.425 529 E HA 0.134 4.565 4.350 0.135 0.000 0.272 529 E C -3.186 173.535 176.600 0.202 0.000 1.061 529 E CA -1.479 55.007 56.400 0.143 0.000 0.877 529 E CB 3.024 32.880 29.700 0.259 0.000 1.590 529 E HN -0.858 7.584 8.360 -0.105 -0.145 0.462 530 N N -1.508 117.446 118.700 0.424 0.000 2.287 530 N HA 0.180 5.376 4.740 0.573 -0.112 0.289 530 N C -1.937 173.905 175.510 0.554 0.000 1.066 530 N CA -0.135 53.232 53.050 0.528 0.000 0.841 530 N CB 3.628 42.244 38.487 0.216 0.000 1.599 530 N HN -0.375 8.146 8.380 0.381 0.088 0.476 531 I N 4.137 125.000 120.570 0.489 0.000 2.301 531 I HA 0.158 4.155 4.170 -0.265 0.015 0.292 531 I C -2.134 173.890 176.117 -0.155 0.000 1.046 531 I CA -0.702 60.459 61.300 -0.231 0.000 1.282 531 I CB 1.489 38.759 38.000 -1.217 0.000 1.409 531 I HN -0.329 8.607 8.210 1.210 0.000 0.484 532 Y N 8.048 127.977 120.300 -0.619 0.000 2.300 532 Y HA -0.022 4.131 4.550 -0.661 0.000 0.328 532 Y C -1.141 173.366 175.900 -2.321 0.000 1.270 532 Y CA 0.905 58.344 58.100 -1.103 0.000 1.352 532 Y CB 1.715 39.687 38.460 -0.814 0.000 1.286 532 Y HN 0.112 8.272 8.280 -0.201 0.000 0.536 533 L N 2.924 123.402 121.223 -1.241 0.000 2.556 533 L HA 0.176 3.740 4.340 -1.294 0.000 0.243 533 L C -1.836 174.619 176.870 -0.692 0.000 1.331 533 L CA -0.663 53.554 54.840 -1.038 0.000 0.927 533 L CB 1.436 43.023 42.059 -0.788 0.000 1.219 533 L HN 0.299 7.957 8.230 -0.909 0.027 0.490 534 V N 3.238 122.706 119.914 -0.743 0.000 2.415 534 V HA 0.013 3.775 4.120 -0.598 0.000 0.267 534 V C -1.660 173.927 176.094 -0.846 0.000 1.042 534 V CA -0.114 61.726 62.300 -0.765 0.000 1.000 534 V CB 0.995 32.189 31.823 -1.049 0.000 1.015 534 V HN -0.720 6.925 8.190 -0.908 0.000 0.478 535 G N 5.630 113.932 108.800 -0.830 0.000 2.441 535 G HA2 0.335 4.098 3.960 -0.719 0.000 0.334 535 G HA3 0.335 3.648 3.960 -1.154 -0.046 0.334 535 G C -1.126 173.335 174.900 -0.731 0.000 1.161 535 G CA -2.008 42.574 45.100 -0.864 0.000 0.935 535 G HN -0.313 7.540 8.290 -0.729 0.000 0.488 536 S N 2.566 118.052 115.700 -0.357 0.000 3.544 536 S HA 0.004 4.466 4.470 -0.318 -0.183 0.227 536 S C -0.607 174.090 174.600 0.162 0.000 1.387 536 S CA -0.119 58.109 58.200 0.048 0.000 1.182 536 S CB -0.964 62.652 63.200 0.694 0.000 1.243 536 S HN 0.187 8.297 8.310 -0.140 0.116 0.467 537 I N 0.581 121.154 120.570 0.004 0.000 3.074 537 I HA 0.303 4.622 4.170 0.248 0.000 0.310 537 I C -2.045 174.063 176.117 -0.014 0.000 1.153 537 I CA -2.228 59.152 61.300 0.135 0.000 0.993 537 I CB 4.147 42.289 38.000 0.237 0.000 1.237 537 I HN 0.205 8.073 8.210 -0.212 0.214 0.443 538 S N 2.158 117.872 115.700 0.022 0.000 2.370 538 S HA -0.334 4.134 4.470 -0.003 0.000 0.226 538 S C 1.521 176.070 174.600 -0.085 0.000 1.033 538 S CA 4.114 62.304 58.200 -0.017 0.000 1.011 538 S CB 0.096 63.301 63.200 0.009 0.000 0.852 538 S HN 0.127 8.491 8.310 0.090 0.000 0.457 539 Q N -1.029 118.692 119.800 -0.132 0.000 2.369 539 Q HA -0.206 4.059 4.340 -0.126 0.000 0.206 539 Q C -0.852 175.018 176.000 -0.216 0.000 0.963 539 Q CA 1.574 57.278 55.803 -0.166 0.000 0.894 539 Q CB -0.102 28.515 28.738 -0.203 0.000 0.965 539 Q HN 0.286 8.473 8.270 -0.139 0.000 0.475 540 L N -2.000 119.069 121.223 -0.256 0.000 2.783 540 L HA 0.465 4.807 4.340 -0.354 -0.215 0.265 540 L C 1.036 177.689 176.870 -0.362 0.000 1.398 540 L CA -1.256 53.365 54.840 -0.365 0.000 0.802 540 L CB 0.070 41.812 42.059 -0.527 0.000 1.126 540 L HN -0.647 7.333 8.230 -0.213 0.122 0.529 541 G N 2.410 111.056 108.800 -0.256 0.000 2.745 541 G HA2 -0.498 3.451 3.960 -0.089 0.000 0.225 541 G HA3 -0.498 3.386 3.960 -0.127 0.000 0.225 541 G C 0.167 174.747 174.900 -0.534 0.000 1.108 541 G CA 2.532 47.509 45.100 -0.205 0.000 0.749 541 G HN -0.106 8.064 8.290 -0.201 0.000 0.625 542 D N -2.829 117.105 120.400 -0.776 0.000 2.614 542 D HA -0.329 3.549 4.640 -1.235 0.021 0.182 542 D C -1.276 174.264 176.300 -1.267 0.000 1.067 542 D CA 2.206 55.270 54.000 -1.560 0.000 1.053 542 D CB -0.941 38.309 40.800 -2.583 0.000 1.117 542 D HN 0.483 8.475 8.370 -0.578 0.032 0.438 543 W N -2.544 118.947 121.300 0.319 0.000 2.075 543 W HA 0.075 5.208 4.660 0.789 0.000 0.332 543 W C -1.597 175.148 176.519 0.376 0.000 0.905 543 W CA -0.842 56.781 57.345 0.464 0.000 2.126 543 W CB 0.957 30.523 29.460 0.176 0.000 1.143 543 W HN -0.306 7.501 8.180 -0.307 0.189 0.542 544 E N 0.547 121.049 120.200 0.502 0.000 2.665 544 E HA 0.135 4.665 4.350 0.300 0.000 0.396 544 E C -0.188 176.408 176.600 -0.007 0.000 1.050 544 E CA -0.413 56.129 56.400 0.237 0.000 0.731 544 E CB 1.142 30.899 29.700 0.095 0.000 1.568 544 E HN -0.634 7.845 8.360 0.338 0.083 0.385 545 T N 4.350 118.867 114.554 -0.062 0.000 2.946 545 T HA -0.336 3.544 4.350 -0.784 0.000 0.270 545 T C 1.642 175.856 174.700 -0.809 0.000 1.129 545 T CA 2.851 64.500 62.100 -0.753 0.000 1.103 545 T CB -0.363 67.877 68.868 -1.047 0.000 0.839 545 T HN 0.379 8.909 8.240 0.482 0.000 0.544 546 S N 0.528 116.013 115.700 -0.359 0.000 2.387 546 S HA -0.252 4.079 4.470 -0.231 0.000 0.230 546 S C 0.561 175.094 174.600 -0.111 0.000 1.035 546 S CA 2.705 60.780 58.200 -0.209 0.000 1.014 546 S CB -0.218 62.927 63.200 -0.092 0.000 0.836 546 S HN -0.196 7.903 8.310 -0.197 0.093 0.466 547 D N -0.461 119.869 120.400 -0.117 0.000 2.772 547 D HA 0.218 4.836 4.640 -0.037 0.000 0.272 547 D C -0.672 175.557 176.300 -0.118 0.000 1.314 547 D CA -0.221 53.732 54.000 -0.079 0.000 0.835 547 D CB 0.485 41.233 40.800 -0.087 0.000 1.080 547 D HN -0.274 7.994 8.370 -0.151 0.011 0.482 548 G N -0.141 108.642 108.800 -0.028 0.000 3.372 548 G HA2 0.092 3.852 3.960 -0.332 0.000 0.178 548 G HA3 0.092 4.001 3.960 -0.084 0.000 0.178 548 G C -1.559 173.215 174.900 -0.209 0.000 1.817 548 G CA -0.703 44.312 45.100 -0.140 0.000 0.996 548 G HN -0.285 7.901 8.290 0.091 0.158 0.559 549 I N -2.475 117.836 120.570 -0.432 0.000 2.588 549 I HA 0.118 3.942 4.170 -0.576 0.000 0.278 549 I C -2.299 173.160 176.117 -1.098 0.000 1.144 549 I CA -1.662 59.193 61.300 -0.741 0.000 1.074 549 I CB 1.526 38.983 38.000 -0.905 0.000 1.235 549 I HN -0.112 7.930 8.210 -0.288 -0.005 0.472 550 A N 5.821 127.880 122.820 -1.269 0.000 2.409 550 A HA 0.015 3.696 4.320 -1.355 -0.174 0.262 550 A C -0.674 176.623 177.584 -0.478 0.000 1.113 550 A CA -0.398 50.960 52.037 -1.132 0.000 0.790 550 A CB 0.924 19.359 19.000 -0.941 0.000 1.046 550 A HN -0.129 7.407 8.150 -1.022 0.000 0.496 551 L N 3.829 124.922 121.223 -0.216 0.000 2.325 551 L HA 0.538 4.934 4.340 -0.064 -0.095 0.278 551 L C -0.667 176.374 176.870 0.284 0.000 1.023 551 L CA -0.253 54.620 54.840 0.053 0.000 0.811 551 L CB 2.151 44.303 42.059 0.153 0.000 1.249 551 L HN 0.544 8.541 8.230 -0.203 0.111 0.431 552 S N 0.472 116.364 115.700 0.320 0.000 2.776 552 S HA 0.282 4.697 4.470 -0.091 0.000 0.292 552 S C -1.708 172.813 174.600 -0.132 0.000 1.187 552 S CA -1.860 56.369 58.200 0.048 0.000 0.834 552 S CB 2.162 65.354 63.200 -0.013 0.000 1.199 552 S HN -0.356 8.285 8.310 0.552 0.000 0.514 553 A N 1.808 124.462 122.820 -0.277 0.000 3.135 553 A HA 0.185 4.291 4.320 -0.356 0.000 0.253 553 A C -0.597 176.800 177.584 -0.312 0.000 1.638 553 A CA -1.197 50.702 52.037 -0.230 0.000 1.295 553 A CB -1.487 17.485 19.000 -0.046 0.000 1.106 553 A HN 0.197 8.061 8.150 -0.320 0.094 0.648 554 D N 1.070 121.133 120.400 -0.562 0.000 2.088 554 D HA -0.293 4.215 4.640 -0.219 0.000 0.191 554 D C 1.103 177.193 176.300 -0.350 0.000 0.992 554 D CA 3.100 56.852 54.000 -0.414 0.000 0.831 554 D CB 0.003 40.556 40.800 -0.410 0.000 0.973 554 D HN -0.178 7.618 8.370 -0.835 0.072 0.447 555 K N -2.016 118.085 120.400 -0.498 0.000 2.057 555 K HA -0.212 4.012 4.320 -0.160 0.000 0.206 555 K C 0.204 176.768 176.600 -0.060 0.000 1.050 555 K CA 1.376 57.517 56.287 -0.244 0.000 0.935 555 K CB -0.053 32.286 32.500 -0.268 0.000 0.715 555 K HN 0.059 7.779 8.250 -0.882 0.000 0.439 556 Y N -2.366 117.769 120.300 -0.276 0.000 2.709 556 Y HA -0.214 4.240 4.550 -0.160 0.000 0.348 556 Y C 0.337 176.124 175.900 -0.188 0.000 1.267 556 Y CA -0.131 57.841 58.100 -0.214 0.000 1.486 556 Y CB 0.157 38.462 38.460 -0.259 0.000 1.356 556 Y HN -0.337 7.717 8.280 -0.374 0.002 0.639 557 T N -0.485 114.064 114.554 -0.007 0.000 2.990 557 T HA 0.060 4.379 4.350 -0.052 0.000 0.250 557 T C 1.182 175.828 174.700 -0.089 0.000 1.041 557 T CA 1.284 63.358 62.100 -0.044 0.000 1.010 557 T CB 0.469 69.328 68.868 -0.016 0.000 1.003 557 T HN 0.062 8.267 8.240 -0.057 0.000 0.499 558 S N 0.482 116.107 115.700 -0.125 0.000 2.184 558 S HA -0.018 4.476 4.470 0.040 0.000 0.159 558 S C 0.096 174.299 174.600 -0.662 0.000 1.364 558 S CA 0.399 58.462 58.200 -0.228 0.000 2.236 558 S CB 0.452 63.615 63.200 -0.062 0.000 0.365 558 S HN -0.355 7.878 8.310 -0.127 0.000 0.359 559 S N -2.018 113.320 115.700 -0.602 0.000 2.748 559 S HA 0.094 4.210 4.470 -0.589 0.000 0.241 559 S C -1.641 172.660 174.600 -0.497 0.000 1.064 559 S CA 1.812 59.664 58.200 -0.580 0.000 0.892 559 S CB 1.732 64.621 63.200 -0.519 0.000 0.810 559 S HN 0.296 8.354 8.310 -0.419 0.000 0.555 560 D N -4.084 115.932 120.400 -0.642 0.000 4.407 560 D HA 0.237 4.634 4.640 -0.496 -0.055 0.224 560 D C -1.871 173.474 176.300 -1.592 0.000 1.474 560 D CA -0.628 52.820 54.000 -0.920 0.000 0.954 560 D CB -0.285 39.883 40.800 -1.053 0.000 1.323 560 D HN -0.055 7.960 8.370 -0.592 0.000 0.911 561 P HA -0.072 4.322 4.420 -0.113 -0.042 0.217 561 P C 0.236 177.685 177.300 0.248 0.000 1.151 561 P CA 1.587 64.554 63.100 -0.222 0.000 0.828 561 P CB 0.011 31.651 31.700 -0.099 0.000 0.788 562 L N -7.773 113.735 121.223 0.476 0.000 2.667 562 L HA 0.235 5.008 4.340 0.595 -0.076 0.232 562 L C -1.751 175.423 176.870 0.508 0.000 1.138 562 L CA -0.855 54.342 54.840 0.593 0.000 0.921 562 L CB -0.990 41.430 42.059 0.601 0.000 1.180 562 L HN -0.544 8.081 8.230 0.659 0.000 0.487 563 W N -4.812 116.524 121.300 0.059 0.000 3.986 563 W HA -0.354 4.439 4.660 0.068 -0.093 0.427 563 W C -1.133 175.452 176.519 0.111 0.000 1.751 563 W CA 0.096 57.464 57.345 0.038 0.000 0.613 563 W CB -3.122 26.306 29.460 -0.052 0.000 2.862 563 W HN -0.383 7.482 8.180 -0.185 0.204 0.689 564 Y N -0.104 120.183 120.300 -0.021 0.000 2.540 564 Y HA 0.219 4.781 4.550 0.020 0.000 0.371 564 Y C -1.936 173.980 175.900 0.027 0.000 1.337 564 Y CA -3.193 54.892 58.100 -0.025 0.000 1.590 564 Y CB 1.639 40.020 38.460 -0.132 0.000 1.676 564 Y HN -0.051 8.557 8.280 0.546 0.000 0.614 565 V N -4.581 114.767 119.914 -0.944 0.000 2.989 565 V HA 0.125 3.417 4.120 -1.381 0.000 0.259 565 V C -2.326 173.533 176.094 -0.392 0.000 1.813 565 V CA 0.360 62.158 62.300 -0.836 0.000 0.939 565 V CB 1.993 33.659 31.823 -0.261 0.000 1.361 565 V HN 0.050 7.844 8.190 -0.659 0.000 0.454 566 T N 7.888 122.274 114.554 -0.279 0.000 3.337 566 T HA 0.365 4.880 4.350 -0.023 -0.178 0.321 566 T C -1.447 173.234 174.700 -0.030 0.000 0.852 566 T CA 0.148 62.190 62.100 -0.096 0.000 1.242 566 T CB 0.087 68.865 68.868 -0.151 0.000 0.979 566 T HN 0.272 8.298 8.240 -0.356 0.000 0.508 567 V N 4.173 124.158 119.914 0.119 0.000 3.285 567 V HA 0.423 4.520 4.120 -0.039 0.000 0.302 567 V C -1.809 174.297 176.094 0.020 0.000 1.247 567 V CA -3.216 59.098 62.300 0.024 0.000 1.035 567 V CB 2.625 34.423 31.823 -0.042 0.000 1.223 567 V HN -0.271 8.174 8.190 0.425 0.000 0.475 568 T N -2.986 111.547 114.554 -0.035 0.000 2.901 568 T HA 0.168 4.620 4.350 -0.082 -0.151 0.293 568 T C -1.405 173.222 174.700 -0.120 0.000 1.084 568 T CA -2.536 59.518 62.100 -0.077 0.000 1.008 568 T CB 2.262 71.081 68.868 -0.083 0.000 1.170 568 T HN -0.023 8.182 8.240 -0.058 0.000 0.509 569 L N 0.216 121.332 121.223 -0.180 0.000 2.514 569 L HA 0.413 4.585 4.340 -0.280 0.000 0.257 569 L C -2.638 174.044 176.870 -0.313 0.000 1.101 569 L CA -3.191 51.471 54.840 -0.297 0.000 0.911 569 L CB 2.361 44.190 42.059 -0.383 0.000 1.162 569 L HN -0.063 8.030 8.230 -0.174 0.033 0.477 570 P HA 0.305 4.828 4.420 -0.103 -0.165 0.273 570 P C -1.181 176.045 177.300 -0.124 0.000 1.428 570 P CA -0.521 62.498 63.100 -0.136 0.000 0.995 570 P CB -0.631 31.016 31.700 -0.088 0.000 1.286 571 A N 4.509 127.291 122.820 -0.063 0.000 1.766 571 A HA 0.131 4.521 4.320 0.118 0.000 0.172 571 A C -1.648 176.116 177.584 0.300 0.000 1.489 571 A CA 0.426 52.546 52.037 0.138 0.000 1.662 571 A CB 1.271 20.376 19.000 0.176 0.000 1.591 571 A HN -0.240 7.880 8.150 -0.050 0.000 0.804 572 G N -0.475 108.613 108.800 0.480 0.000 2.467 572 G HA2 -0.279 4.067 3.960 0.326 0.000 0.242 572 G HA3 -0.279 3.809 3.960 0.213 0.000 0.242 572 G C -1.490 173.586 174.900 0.292 0.000 1.127 572 G CA 0.325 45.630 45.100 0.342 0.000 0.924 572 G HN 0.170 8.806 8.290 0.577 0.000 0.499 573 E N -2.218 118.141 120.200 0.265 0.000 1.740 573 E HA 0.081 4.371 4.350 -0.101 0.000 0.141 573 E C -2.475 173.629 176.600 -0.826 0.000 1.657 573 E CA -1.126 55.114 56.400 -0.266 0.000 1.018 573 E CB 2.645 32.201 29.700 -0.241 0.000 1.903 573 E HN -0.425 8.368 8.360 0.721 0.000 0.626 574 S N -0.364 114.791 115.700 -0.909 0.000 2.433 574 S HA 0.233 4.429 4.470 -0.457 0.000 0.310 574 S C -1.116 172.969 174.600 -0.858 0.000 1.097 574 S CA -0.600 57.198 58.200 -0.671 0.000 1.103 574 S CB 1.037 64.094 63.200 -0.238 0.000 0.992 574 S HN -0.001 7.918 8.310 -0.652 0.000 0.469 575 F N 3.769 123.885 119.950 0.277 0.000 2.540 575 F HA 0.265 5.031 4.527 0.182 -0.130 0.317 575 F C -0.423 175.592 175.800 0.359 0.000 1.104 575 F CA -1.586 56.570 58.000 0.260 0.000 0.913 575 F CB 3.190 42.338 39.000 0.246 0.000 1.170 575 F HN -0.240 8.069 8.300 0.016 0.000 0.450 576 E N -0.129 120.309 120.200 0.397 0.000 2.376 576 E HA -0.060 4.570 4.350 0.467 0.000 0.254 576 E C -1.299 175.466 176.600 0.275 0.000 1.213 576 E CA 0.189 56.839 56.400 0.417 0.000 0.945 576 E CB 1.196 31.235 29.700 0.565 0.000 1.057 576 E HN 0.266 8.742 8.360 0.345 0.090 0.479 577 Y N -2.970 117.433 120.300 0.171 0.000 2.512 577 Y HA 0.089 4.636 4.550 -0.006 0.000 0.326 577 Y C -1.390 174.565 175.900 0.091 0.000 1.008 577 Y CA -0.930 57.232 58.100 0.103 0.000 1.139 577 Y CB 0.514 39.107 38.460 0.222 0.000 1.137 577 Y HN -0.004 8.546 8.280 0.450 0.000 0.630 578 K N 1.936 122.347 120.400 0.019 0.000 2.237 578 K HA 0.001 4.496 4.320 0.291 0.000 0.270 578 K C -1.311 175.284 176.600 -0.008 0.000 1.015 578 K CA -0.116 56.251 56.287 0.134 0.000 0.949 578 K CB 1.355 34.024 32.500 0.282 0.000 0.976 578 K HN -0.541 7.997 8.250 -0.249 -0.437 0.472 579 F N 4.965 124.944 119.950 0.048 0.000 2.480 579 F HA 0.091 4.602 4.527 -0.161 -0.080 0.329 579 F C -1.526 174.277 175.800 0.005 0.000 1.091 579 F CA -1.653 56.358 58.000 0.019 0.000 0.972 579 F CB 3.934 43.101 39.000 0.278 0.000 1.150 579 F HN -0.546 7.986 8.300 0.387 0.000 0.467 580 I N -0.045 120.244 120.570 -0.469 0.000 2.500 580 I HA 0.379 4.917 4.170 0.267 -0.209 0.286 580 I C -2.386 173.740 176.117 0.015 0.000 1.063 580 I CA -1.656 59.504 61.300 -0.232 0.000 1.062 580 I CB 3.461 40.599 38.000 -1.437 0.000 1.223 580 I HN 0.530 7.600 8.210 -1.686 0.128 0.435 581 R N 6.709 127.557 120.500 0.579 0.000 2.288 581 R HA 0.070 4.595 4.340 0.176 -0.079 0.330 581 R C -0.909 175.496 176.300 0.174 0.000 1.069 581 R CA -0.429 55.844 56.100 0.289 0.000 0.941 581 R CB 0.488 30.967 30.300 0.298 0.000 0.998 581 R HN 0.128 8.818 8.270 0.827 0.076 0.452 582 I N 7.466 128.126 120.570 0.149 0.000 2.575 582 I HA -0.177 4.104 4.170 0.185 0.000 0.285 582 I C -0.822 175.448 176.117 0.254 0.000 1.085 582 I CA -0.975 60.453 61.300 0.213 0.000 1.403 582 I CB 0.665 38.837 38.000 0.287 0.000 1.409 582 I HN 0.465 8.781 8.210 0.120 -0.033 0.557 583 E N 6.362 126.697 120.200 0.226 0.000 2.355 583 E HA 0.257 4.965 4.350 0.308 -0.173 0.261 583 E C -0.743 175.968 176.600 0.185 0.000 0.943 583 E CA -2.086 54.456 56.400 0.236 0.000 0.806 583 E CB 3.704 33.529 29.700 0.208 0.000 1.286 583 E HN 0.290 8.643 8.360 0.195 0.124 0.424 584 S N -0.353 115.448 115.700 0.169 0.000 2.470 584 S HA -0.114 4.425 4.470 0.115 0.000 0.222 584 S C -0.073 174.590 174.600 0.104 0.000 1.024 584 S CA 2.174 60.449 58.200 0.124 0.000 0.931 584 S CB 0.110 63.379 63.200 0.115 0.000 0.791 584 S HN 0.244 8.804 8.310 0.188 -0.138 0.513 585 D N 1.297 121.762 120.400 0.108 0.000 2.648 585 D HA -0.024 4.662 4.640 0.076 0.000 0.261 585 D C 0.513 176.863 176.300 0.084 0.000 1.261 585 D CA 0.463 54.516 54.000 0.087 0.000 1.011 585 D CB -0.669 40.182 40.800 0.086 0.000 1.092 585 D HN -0.223 8.222 8.370 0.125 0.000 0.417 586 D N 0.093 120.549 120.400 0.092 0.000 2.036 586 D HA -0.088 4.594 4.640 0.070 0.000 0.236 586 D C -0.169 176.186 176.300 0.092 0.000 0.976 586 D CA 1.928 55.979 54.000 0.085 0.000 0.918 586 D CB 0.679 41.534 40.800 0.091 0.000 1.094 586 D HN 0.004 8.434 8.370 0.101 0.000 0.459 587 S N -5.811 109.958 115.700 0.115 0.000 4.319 587 S HA -0.019 4.519 4.470 0.113 0.000 0.257 587 S C -1.223 173.477 174.600 0.167 0.000 0.986 587 S CA -0.212 58.062 58.200 0.123 0.000 1.189 587 S CB 0.989 64.251 63.200 0.103 0.000 1.909 587 S HN 0.181 8.567 8.310 0.128 0.000 0.462 588 V N 1.269 121.305 119.914 0.204 0.000 3.610 588 V HA 0.085 4.481 4.120 0.221 -0.144 0.285 588 V C -0.182 176.108 176.094 0.326 0.000 1.012 588 V CA -1.098 61.365 62.300 0.272 0.000 0.975 588 V CB 0.767 32.829 31.823 0.399 0.000 1.247 588 V HN -0.151 8.156 8.190 0.194 0.000 0.424 589 E N 0.938 121.378 120.200 0.401 0.000 3.191 589 E HA 0.105 4.665 4.350 0.350 0.000 0.303 589 E C -0.581 176.313 176.600 0.490 0.000 1.197 589 E CA -1.079 55.559 56.400 0.398 0.000 0.901 589 E CB 0.521 30.424 29.700 0.338 0.000 1.446 589 E HN 0.134 8.712 8.360 0.363 0.000 0.385 590 W N 3.609 125.020 121.300 0.186 0.000 2.776 590 W HA -0.190 4.715 4.660 0.254 -0.092 0.449 590 W C -0.142 176.509 176.519 0.219 0.000 1.117 590 W CA 0.352 57.826 57.345 0.215 0.000 1.557 590 W CB -1.519 28.039 29.460 0.163 0.000 1.581 590 W HN 0.155 8.929 8.180 0.989 0.000 0.464 591 E N 4.144 124.595 120.200 0.418 0.000 1.909 591 E HA -0.249 4.091 4.350 -0.017 0.000 0.253 591 E C -0.459 176.273 176.600 0.221 0.000 1.268 591 E CA 0.541 57.012 56.400 0.119 0.000 0.999 591 E CB -0.766 28.732 29.700 -0.337 0.000 1.072 591 E HN 0.144 8.819 8.360 0.616 0.054 0.428 592 S N 4.182 120.016 115.700 0.223 0.000 2.679 592 S HA -0.062 4.604 4.470 0.328 0.000 0.233 592 S C -0.716 173.976 174.600 0.153 0.000 0.951 592 S CA 0.066 58.422 58.200 0.259 0.000 0.973 592 S CB -0.271 63.106 63.200 0.294 0.000 0.778 592 S HN 0.090 8.510 8.310 0.194 0.006 0.477 593 D N 2.661 123.106 120.400 0.075 0.000 2.394 593 D HA 0.163 4.831 4.640 0.046 0.000 0.237 593 D C -1.374 174.959 176.300 0.056 0.000 1.028 593 D CA 1.994 56.014 54.000 0.032 0.000 0.937 593 D CB -0.799 39.977 40.800 -0.042 0.000 1.072 593 D HN 0.101 8.388 8.370 0.038 0.105 0.457 594 P HA 0.110 4.571 4.420 0.068 0.000 0.244 594 P C -1.572 175.826 177.300 0.164 0.000 1.769 594 P CA -0.844 62.304 63.100 0.079 0.000 1.102 594 P CB -1.554 30.173 31.700 0.045 0.000 1.937 595 N N 0.576 119.382 118.700 0.177 0.000 2.485 595 N HA 0.050 4.962 4.740 0.286 0.000 0.280 595 N C -1.027 174.617 175.510 0.223 0.000 1.205 595 N CA -1.227 51.969 53.050 0.242 0.000 0.959 595 N CB 2.074 40.721 38.487 0.266 0.000 1.206 595 N HN -0.318 8.116 8.380 0.143 0.032 0.545 596 R N -2.943 117.725 120.500 0.279 0.000 3.015 596 R HA 0.225 4.662 4.340 0.162 0.000 0.258 596 R C -2.374 174.102 176.300 0.294 0.000 1.172 596 R CA -0.866 55.372 56.100 0.229 0.000 1.003 596 R CB 3.834 34.249 30.300 0.192 0.000 1.326 596 R HN -0.269 8.106 8.270 0.341 0.099 0.449 597 E N -1.854 118.476 120.200 0.217 0.000 2.712 597 E HA 0.199 5.002 4.350 0.511 -0.147 0.372 597 E C -1.975 174.725 176.600 0.167 0.000 1.058 597 E CA -0.414 56.161 56.400 0.292 0.000 0.747 597 E CB 0.724 30.538 29.700 0.191 0.000 1.596 597 E HN 0.212 8.630 8.360 0.097 0.000 0.380 598 Y N 5.482 125.794 120.300 0.020 0.000 2.730 598 Y HA -0.181 4.264 4.550 -0.174 0.000 0.354 598 Y C -0.501 175.503 175.900 0.173 0.000 1.139 598 Y CA 0.089 58.118 58.100 -0.118 0.000 1.516 598 Y CB 0.208 38.320 38.460 -0.580 0.000 1.204 598 Y HN -0.148 8.366 8.280 0.390 0.000 0.520 599 T N 8.838 123.458 114.554 0.111 0.000 4.098 599 T HA -0.004 4.510 4.350 -0.002 -0.166 0.291 599 T C -0.723 174.108 174.700 0.218 0.000 1.440 599 T CA -1.311 60.839 62.100 0.083 0.000 1.164 599 T CB -1.345 67.508 68.868 -0.024 0.000 1.313 599 T HN -0.067 8.102 8.240 -0.119 0.000 0.951 600 V N 5.016 125.273 119.914 0.570 0.000 2.557 600 V HA -0.016 4.420 4.120 0.527 0.000 0.301 600 V C -1.526 174.746 176.094 0.297 0.000 1.026 600 V CA -2.449 60.175 62.300 0.539 0.000 1.137 600 V CB -0.446 31.722 31.823 0.575 0.000 0.917 600 V HN -0.449 8.187 8.190 0.828 0.051 0.484 601 P HA 0.096 4.571 4.420 0.091 0.000 0.276 601 P C -0.103 177.267 177.300 0.118 0.000 1.252 601 P CA -1.107 62.062 63.100 0.116 0.000 0.802 601 P CB 1.240 32.987 31.700 0.078 0.000 1.035 602 Q N -0.683 119.169 119.800 0.086 0.000 2.424 602 Q HA -0.098 4.298 4.340 0.093 0.000 0.204 602 Q C -0.201 175.833 176.000 0.056 0.000 0.933 602 Q CA 0.326 56.175 55.803 0.077 0.000 0.929 602 Q CB -0.023 28.753 28.738 0.064 0.000 1.037 602 Q HN 0.312 8.623 8.270 0.068 0.000 0.511 603 A N -0.606 122.243 122.820 0.049 0.000 2.297 603 A HA -0.083 4.254 4.320 0.030 0.000 0.279 603 A C -0.276 177.329 177.584 0.035 0.000 1.219 603 A CA 0.405 52.463 52.037 0.035 0.000 0.827 603 A CB 0.814 19.832 19.000 0.030 0.000 1.129 603 A HN -0.371 7.768 8.150 0.052 0.042 0.511 604 c N -4.814 113.801 118.600 0.026 0.000 3.119 604 c HA 0.631 5.216 4.570 0.025 0.000 0.359 604 c C 0.890 174.990 174.090 0.017 0.000 1.486 604 c CA -2.085 54.257 56.329 0.021 0.000 1.556 604 c CB 2.862 45.381 42.510 0.015 0.000 2.063 604 c HN 0.202 8.445 8.230 0.022 0.000 0.454 605 G N -1.146 107.662 108.800 0.012 0.000 2.234 605 G HA2 -0.170 3.793 3.960 0.005 0.000 0.235 605 G HA3 -0.170 3.795 3.960 0.009 0.000 0.235 605 G C -0.981 173.924 174.900 0.009 0.000 0.997 605 G CA 0.601 45.706 45.100 0.008 0.000 0.623 605 G HN 0.427 8.724 8.290 0.010 0.000 0.514 606 T N -2.522 112.042 114.554 0.016 0.000 3.999 606 T HA 0.153 4.509 4.350 0.010 0.000 0.222 606 T C -1.116 173.603 174.700 0.032 0.000 0.996 606 T CA -0.744 61.368 62.100 0.020 0.000 1.598 606 T CB 0.686 69.568 68.868 0.024 0.000 0.762 606 T HN -0.613 7.547 8.240 0.021 0.093 0.632 607 S N 1.278 116.988 115.700 0.016 0.000 2.685 607 S HA 0.088 4.580 4.470 0.037 0.000 0.240 607 S C -1.014 173.571 174.600 -0.025 0.000 0.967 607 S CA 0.648 58.854 58.200 0.010 0.000 1.009 607 S CB 0.231 63.430 63.200 -0.001 0.000 0.776 607 S HN 0.079 8.392 8.310 0.006 0.000 0.467 608 T N -2.905 111.638 114.554 -0.018 0.000 3.578 608 T HA 0.322 4.642 4.350 -0.120 -0.042 0.343 608 T C -1.835 172.845 174.700 -0.032 0.000 1.126 608 T CA -0.637 61.425 62.100 -0.064 0.000 1.092 608 T CB 1.847 70.673 68.868 -0.069 0.000 1.160 608 T HN -0.712 7.419 8.240 0.009 0.114 0.469 609 A N 5.438 128.235 122.820 -0.037 0.000 3.886 609 A HA 0.514 4.826 4.320 -0.014 0.000 0.217 609 A C -1.892 175.636 177.584 -0.095 0.000 0.876 609 A CA -1.210 50.832 52.037 0.007 0.000 0.726 609 A CB 1.990 21.089 19.000 0.165 0.000 1.479 609 A HN -0.331 7.747 8.150 -0.122 0.000 0.792 610 T N -3.117 111.395 114.554 -0.071 0.000 2.927 610 T HA 0.723 5.059 4.350 -0.270 -0.148 0.286 610 T C -0.899 173.700 174.700 -0.168 0.000 1.040 610 T CA -2.976 59.026 62.100 -0.164 0.000 1.010 610 T CB 2.729 71.540 68.868 -0.095 0.000 1.177 610 T HN -0.110 8.122 8.240 -0.014 0.000 0.546 611 V N 1.209 120.998 119.914 -0.208 0.000 3.161 611 V HA 0.320 4.443 4.120 0.004 0.000 0.263 611 V C -1.488 174.671 176.094 0.108 0.000 0.838 611 V CA -0.931 61.339 62.300 -0.050 0.000 1.057 611 V CB 0.619 32.346 31.823 -0.159 0.000 0.943 611 V HN 0.374 8.438 8.190 -0.210 0.000 0.500 612 T N 3.395 117.993 114.554 0.073 0.000 2.909 612 T HA 0.042 4.456 4.350 0.107 0.000 0.289 612 T C -0.551 174.219 174.700 0.116 0.000 1.005 612 T CA -0.580 61.575 62.100 0.092 0.000 1.084 612 T CB 1.234 70.132 68.868 0.051 0.000 0.975 612 T HN -0.168 8.091 8.240 0.032 0.000 0.509 613 D N 2.353 122.815 120.400 0.103 0.000 2.692 613 D HA 0.373 5.071 4.640 0.098 0.000 0.290 613 D C -2.099 174.236 176.300 0.059 0.000 1.281 613 D CA 0.099 54.156 54.000 0.094 0.000 0.804 613 D CB 4.525 45.398 40.800 0.123 0.000 1.331 613 D HN 0.306 8.731 8.370 0.091 0.000 0.432 614 T N -1.634 112.988 114.554 0.113 0.000 2.957 614 T HA 0.187 4.665 4.350 0.053 -0.096 0.336 614 T C -1.862 173.062 174.700 0.372 0.000 1.462 614 T CA -0.654 61.533 62.100 0.145 0.000 1.073 614 T CB 1.935 70.864 68.868 0.102 0.000 1.319 614 T HN -0.017 8.313 8.240 0.151 0.000 0.485 615 W N 4.764 125.928 121.300 -0.226 0.000 2.251 615 W HA -0.056 4.456 4.660 -0.247 0.000 0.329 615 W C -0.319 176.141 176.519 -0.099 0.000 1.234 615 W CA -0.264 56.955 57.345 -0.210 0.000 1.228 615 W CB 1.543 30.854 29.460 -0.249 0.000 1.135 615 W HN 0.350 8.582 8.180 0.294 0.124 0.576 616 R N 0.000 120.399 120.500 -0.169 0.000 2.786 616 R HA 0.000 4.331 4.340 -0.016 0.000 0.208 616 R CA 0.000 56.038 56.100 -0.103 0.000 0.921 616 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 616 R HN 0.000 7.958 8.270 -0.520 0.000 0.535