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 1rcs_1_B DATA FIRST_RESID 504 DATA SEQUENCE QSPYSAAMAE QRHQEWLRFV DLLKNAYQND LHLPLLNLML TPDEREALGT DATA SEQUENCE RVRIVEELLR GEMSQRELKN ELGAGIATIT RGSNSLKAAP VELRQWLEEV DATA SEQUENCE LLKS 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 504 Q HA 0.000 4.301 4.340 -0.065 0.000 0.214 504 Q C 0.000 175.949 176.000 -0.085 0.000 1.003 504 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 504 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 505 S N 1.813 117.431 115.700 -0.137 0.000 2.626 505 S HA 0.367 4.764 4.470 -0.121 0.000 0.275 505 S C -2.210 172.224 174.600 -0.278 0.000 1.175 505 S CA -1.016 57.081 58.200 -0.171 0.000 0.982 505 S CB 0.742 63.842 63.200 -0.167 0.000 1.093 505 S HN 0.046 8.261 8.310 -0.158 0.000 0.472 506 P HA 0.052 4.365 4.420 -0.179 0.000 0.271 506 P C -1.072 176.090 177.300 -0.229 0.000 1.218 506 P CA -0.421 62.575 63.100 -0.174 0.000 0.780 506 P CB 0.567 32.233 31.700 -0.057 0.000 0.901 507 Y N 0.994 121.288 120.300 -0.010 0.000 2.114 507 Y HA -0.118 4.426 4.550 -0.010 0.000 0.284 507 Y C 0.892 176.784 175.900 -0.013 0.000 1.119 507 Y CA 1.224 59.318 58.100 -0.011 0.000 1.108 507 Y CB 0.307 38.761 38.460 -0.011 0.000 0.995 507 Y HN -0.052 8.275 8.280 0.078 0.000 0.491 508 S N -1.355 114.438 115.700 0.156 0.000 2.594 508 S HA 0.148 4.648 4.470 0.050 0.000 0.296 508 S C -1.118 173.507 174.600 0.042 0.000 1.124 508 S CA -0.264 57.978 58.200 0.070 0.000 1.011 508 S CB 0.334 63.566 63.200 0.054 0.000 1.016 508 S HN -0.212 8.218 8.310 0.200 0.000 0.485 509 A N 4.362 127.193 122.820 0.019 0.000 1.519 509 A HA 0.037 4.362 4.320 0.008 0.000 0.210 509 A C -0.692 176.892 177.584 0.001 0.000 1.889 509 A CA 0.412 52.454 52.037 0.008 0.000 1.478 509 A CB 0.172 19.176 19.000 0.006 0.000 1.432 509 A HN 0.388 8.547 8.150 0.015 0.000 0.340 510 A N -0.139 122.680 122.820 -0.001 0.000 2.388 510 A HA 0.137 4.455 4.320 -0.004 0.000 0.257 510 A C 0.917 178.500 177.584 -0.003 0.000 1.095 510 A CA 0.412 52.447 52.037 -0.003 0.000 0.791 510 A CB 0.082 19.079 19.000 -0.005 0.000 1.029 510 A HN -0.243 7.907 8.150 -0.000 0.000 0.489 511 M N -1.330 118.268 119.600 -0.003 0.000 6.502 511 M HA -0.352 4.126 4.480 -0.002 0.000 0.144 511 M C -0.225 176.072 176.300 -0.004 0.000 0.543 511 M CA 1.751 57.049 55.300 -0.003 0.000 1.170 511 M CB -1.064 31.535 32.600 -0.002 0.000 1.070 511 M HN 0.466 8.754 8.290 -0.004 0.000 0.257 512 A N -0.172 122.644 122.820 -0.008 0.000 2.355 512 A HA 0.222 4.534 4.320 -0.014 0.000 0.317 512 A C -0.693 176.876 177.584 -0.025 0.000 1.094 512 A CA -0.248 51.779 52.037 -0.017 0.000 0.764 512 A CB 1.768 20.756 19.000 -0.020 0.000 1.230 512 A HN -0.143 7.966 8.150 -0.007 0.037 0.448 513 E N 1.125 121.304 120.200 -0.036 0.000 2.175 513 E HA -0.096 4.239 4.350 -0.025 0.000 0.195 513 E C -0.324 176.235 176.600 -0.067 0.000 0.934 513 E CA 0.708 57.085 56.400 -0.038 0.000 0.870 513 E CB 0.415 30.098 29.700 -0.029 0.000 0.838 513 E HN 0.337 8.675 8.360 -0.038 0.000 0.474 514 Q N -0.654 119.080 119.800 -0.110 0.000 2.257 514 Q HA 0.092 4.346 4.340 -0.143 0.000 0.255 514 Q C -0.712 175.112 176.000 -0.294 0.000 0.920 514 Q CA -0.515 55.174 55.803 -0.190 0.000 0.927 514 Q CB 0.963 29.568 28.738 -0.221 0.000 1.229 514 Q HN -0.172 8.038 8.270 -0.100 0.000 0.433 515 R N 3.284 123.633 120.500 -0.252 0.000 2.265 515 R HA 0.105 4.330 4.340 -0.192 0.000 0.319 515 R C -0.503 175.628 176.300 -0.282 0.000 1.006 515 R CA -0.282 55.689 56.100 -0.216 0.000 0.880 515 R CB 0.582 30.821 30.300 -0.102 0.000 1.077 515 R HN 0.264 8.422 8.270 -0.188 0.000 0.454 516 H N 4.330 123.379 119.070 -0.035 0.000 2.552 516 H HA 0.207 4.741 4.556 -0.037 0.000 0.311 516 H C -0.614 174.672 175.328 -0.070 0.000 1.071 516 H CA -0.101 55.917 56.048 -0.050 0.000 1.307 516 H CB 0.878 30.604 29.762 -0.060 0.000 1.416 516 H HN 0.319 8.545 8.280 -0.089 0.000 0.464 517 Q N 4.917 124.739 119.800 0.036 0.000 2.532 517 Q HA 0.004 4.333 4.340 -0.020 0.000 0.247 517 Q C -0.293 175.646 176.000 -0.101 0.000 0.872 517 Q CA 0.746 56.538 55.803 -0.019 0.000 0.963 517 Q CB 1.468 30.208 28.738 0.004 0.000 1.159 517 Q HN 0.525 8.832 8.270 0.060 0.000 0.598 518 E N -0.613 119.498 120.200 -0.149 0.000 2.645 518 E HA 0.011 4.058 4.350 -0.504 0.000 0.198 518 E C 1.220 177.080 176.600 -1.233 0.000 1.091 518 E CA 0.061 56.202 56.400 -0.431 0.000 1.096 518 E CB 0.284 30.061 29.700 0.128 0.000 2.013 518 E HN -0.190 8.144 8.360 -0.045 0.000 0.537 519 W N 0.946 121.922 121.300 -0.540 0.000 2.285 519 W HA -0.309 4.468 4.660 0.196 0.000 0.290 519 W C 1.134 177.408 176.519 -0.409 0.000 1.217 519 W CA 3.140 60.329 57.345 -0.260 0.000 1.207 519 W CB 0.166 29.609 29.460 -0.027 0.000 1.136 519 W HN 0.294 8.573 8.180 0.164 0.000 0.546 520 L N -5.061 115.852 121.223 -0.517 0.000 2.357 520 L HA 0.004 4.058 4.340 -0.478 0.000 0.211 520 L C 2.225 178.832 176.870 -0.438 0.000 1.075 520 L CA 1.240 55.807 54.840 -0.456 0.000 0.830 520 L CB -1.117 40.701 42.059 -0.403 0.000 0.996 520 L HN -0.352 7.593 8.230 -0.391 0.050 0.467 521 R N -0.027 120.170 120.500 -0.506 0.000 2.152 521 R HA -0.332 3.884 4.340 -0.206 0.000 0.232 521 R C 2.804 178.987 176.300 -0.196 0.000 1.117 521 R CA 3.451 59.362 56.100 -0.314 0.000 0.981 521 R CB -0.325 29.819 30.300 -0.260 0.000 0.870 521 R HN -0.647 7.238 8.270 -0.641 0.000 0.451 522 F N -3.277 116.538 119.950 -0.225 0.000 2.187 522 F HA -0.128 4.277 4.527 -0.203 0.000 0.295 522 F C 1.907 177.486 175.800 -0.368 0.000 1.091 522 F CA 0.360 58.184 58.000 -0.292 0.000 1.308 522 F CB -1.224 37.541 39.000 -0.391 0.000 1.030 522 F HN -0.661 7.011 8.300 -0.998 0.029 0.487 523 V N -0.706 118.984 119.914 -0.372 0.000 2.867 523 V HA -0.485 3.385 4.120 -0.416 0.000 0.260 523 V C 1.506 177.440 176.094 -0.267 0.000 1.099 523 V CA 3.638 65.708 62.300 -0.383 0.000 1.122 523 V CB -0.469 31.108 31.823 -0.410 0.000 0.708 523 V HN -0.648 7.145 8.190 -0.501 0.096 0.490 524 D N 0.596 120.877 120.400 -0.199 0.000 2.091 524 D HA -0.172 4.381 4.640 -0.144 0.000 0.199 524 D C 2.096 178.338 176.300 -0.096 0.000 0.980 524 D CA 3.495 57.414 54.000 -0.136 0.000 0.831 524 D CB 0.255 40.991 40.800 -0.108 0.000 0.987 524 D HN -0.549 7.546 8.370 -0.205 0.152 0.460 525 L N -0.630 120.553 121.223 -0.066 0.000 2.191 525 L HA -0.263 4.068 4.340 -0.015 0.000 0.212 525 L C 2.037 178.891 176.870 -0.028 0.000 1.103 525 L CA 2.874 57.699 54.840 -0.026 0.000 0.769 525 L CB -0.094 41.965 42.059 0.001 0.000 0.908 525 L HN -0.788 7.404 8.230 -0.064 0.000 0.438 526 L N -1.582 119.582 121.223 -0.099 0.000 2.093 526 L HA -0.370 3.966 4.340 -0.007 0.000 0.208 526 L C 2.112 178.902 176.870 -0.133 0.000 1.085 526 L CA 2.937 57.693 54.840 -0.140 0.000 0.755 526 L CB -1.095 40.754 42.059 -0.351 0.000 0.904 526 L HN -0.384 7.636 8.230 -0.141 0.126 0.435 527 K N -1.966 118.329 120.400 -0.174 0.000 2.362 527 K HA -0.281 3.992 4.320 -0.079 0.000 0.200 527 K C 2.153 178.770 176.600 0.028 0.000 1.046 527 K CA 2.965 59.199 56.287 -0.087 0.000 0.952 527 K CB -0.380 32.051 32.500 -0.116 0.000 0.753 527 K HN -0.606 7.529 8.250 -0.192 0.000 0.466 528 N N -1.315 117.401 118.700 0.028 0.000 2.250 528 N HA -0.172 4.591 4.740 0.039 0.000 0.181 528 N C 1.251 176.817 175.510 0.094 0.000 1.017 528 N CA 2.844 55.922 53.050 0.048 0.000 0.866 528 N CB 0.195 38.700 38.487 0.029 0.000 0.985 528 N HN -0.786 7.440 8.380 0.001 0.155 0.429 529 A N -1.404 121.506 122.820 0.150 0.000 2.238 529 A HA 0.081 4.487 4.320 0.144 0.000 0.210 529 A C 0.829 178.622 177.584 0.348 0.000 1.179 529 A CA 1.419 53.589 52.037 0.221 0.000 0.827 529 A CB -0.222 18.934 19.000 0.260 0.000 0.856 529 A HN -0.606 7.628 8.150 0.140 0.000 0.488 530 Y N -1.517 118.835 120.300 0.087 0.000 2.420 530 Y HA -0.287 4.335 4.550 0.120 0.000 0.292 530 Y C 1.925 177.858 175.900 0.054 0.000 1.119 530 Y CA 2.644 60.773 58.100 0.047 0.000 1.229 530 Y CB -0.059 38.358 38.460 -0.070 0.000 1.026 530 Y HN -0.381 7.930 8.280 0.321 0.161 0.554 531 Q N -1.522 118.377 119.800 0.165 0.000 2.079 531 Q HA -0.266 4.125 4.340 0.086 0.000 0.200 531 Q C 1.129 177.166 176.000 0.062 0.000 0.974 531 Q CA 2.312 58.170 55.803 0.091 0.000 0.840 531 Q CB 0.202 28.981 28.738 0.068 0.000 0.898 531 Q HN -0.094 8.279 8.270 0.172 0.000 0.430 532 N N -1.493 117.247 118.700 0.067 0.000 2.308 532 N HA -0.050 4.704 4.740 0.024 0.000 0.224 532 N C -1.188 174.337 175.510 0.026 0.000 1.024 532 N CA 1.036 54.109 53.050 0.037 0.000 1.118 532 N CB 0.980 39.487 38.487 0.032 0.000 1.399 532 N HN -0.065 8.369 8.380 0.090 0.000 0.594 533 D N -4.394 116.023 120.400 0.028 0.000 4.121 533 D HA -0.003 4.761 4.640 0.027 -0.109 0.138 533 D C -0.599 175.617 176.300 -0.141 0.000 0.964 533 D CA -0.011 53.958 54.000 -0.051 0.000 1.439 533 D CB -1.515 39.231 40.800 -0.091 0.000 1.159 533 D HN -0.247 8.151 8.370 0.046 0.000 0.772 534 L N -2.648 118.546 121.223 -0.049 0.000 2.857 534 L HA 0.401 4.682 4.340 -0.098 0.000 0.249 534 L C 0.469 177.322 176.870 -0.029 0.000 1.172 534 L CA -0.648 54.159 54.840 -0.054 0.000 0.980 534 L CB 0.057 42.117 42.059 0.001 0.000 1.299 534 L HN -0.574 7.700 8.230 0.073 0.000 0.535 535 H N -1.016 118.073 119.070 0.033 0.000 2.547 535 H HA -0.024 4.556 4.556 0.041 0.000 0.266 535 H C 0.377 175.722 175.328 0.028 0.000 0.988 535 H CA 1.779 57.858 56.048 0.052 0.000 1.147 535 H CB -0.355 29.489 29.762 0.137 0.000 1.365 535 H HN 0.131 8.231 8.280 -0.200 0.061 0.589 536 L N 0.052 121.105 121.223 -0.283 0.000 2.189 536 L HA 0.096 4.372 4.340 -0.108 0.000 0.199 536 L C -0.798 176.023 176.870 -0.082 0.000 1.074 536 L CA 3.246 57.974 54.840 -0.186 0.000 0.783 536 L CB -1.883 40.013 42.059 -0.272 0.000 0.955 536 L HN -0.237 7.690 8.230 -0.369 0.082 0.460 537 P HA -0.214 4.184 4.420 -0.036 0.000 0.218 537 P C 0.770 178.056 177.300 -0.022 0.000 1.149 537 P CA 2.458 65.533 63.100 -0.041 0.000 0.817 537 P CB -0.495 31.182 31.700 -0.039 0.000 0.785 538 L N -3.289 117.927 121.223 -0.013 0.000 2.046 538 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 538 L C 1.244 178.118 176.870 0.007 0.000 1.077 538 L CA 2.789 57.633 54.840 0.007 0.000 0.747 538 L CB -0.659 41.422 42.059 0.036 0.000 0.896 538 L HN -0.732 7.469 8.230 -0.023 0.015 0.432 539 L N -2.700 118.534 121.223 0.018 0.000 2.291 539 L HA -0.336 4.014 4.340 0.017 0.000 0.214 539 L C 2.176 179.049 176.870 0.005 0.000 1.120 539 L CA 2.329 57.183 54.840 0.022 0.000 0.799 539 L CB -0.624 41.467 42.059 0.053 0.000 0.925 539 L HN -0.607 7.440 8.230 0.016 0.193 0.446 540 N N -1.991 116.707 118.700 -0.004 0.000 2.515 540 N HA -0.166 4.572 4.740 -0.004 0.000 0.185 540 N C 1.018 176.522 175.510 -0.009 0.000 1.109 540 N CA 2.381 55.427 53.050 -0.007 0.000 0.903 540 N CB 0.337 38.816 38.487 -0.013 0.000 0.969 540 N HN -0.470 7.754 8.380 -0.009 0.151 0.450 541 L N -2.086 119.131 121.223 -0.011 0.000 2.433 541 L HA 0.108 4.440 4.340 -0.013 0.000 0.200 541 L C 0.560 177.418 176.870 -0.021 0.000 1.059 541 L CA 1.954 56.786 54.840 -0.014 0.000 0.835 541 L CB 0.754 42.804 42.059 -0.014 0.000 1.076 541 L HN -0.553 7.501 8.230 -0.010 0.171 0.481 542 M N -4.222 115.362 119.600 -0.028 0.000 2.501 542 M HA 0.032 4.484 4.480 -0.047 0.000 0.261 542 M C 0.218 176.494 176.300 -0.040 0.000 1.129 542 M CA 2.181 57.453 55.300 -0.047 0.000 1.126 542 M CB 1.224 33.777 32.600 -0.078 0.000 1.359 542 M HN -0.464 7.812 8.290 -0.023 0.000 0.471 543 L N 0.150 121.361 121.223 -0.020 0.000 2.806 543 L HA 0.346 4.680 4.340 -0.011 0.000 0.203 543 L C -0.684 176.187 176.870 0.003 0.000 1.435 543 L CA 0.353 55.190 54.840 -0.006 0.000 2.687 543 L CB 1.295 43.360 42.059 0.009 0.000 2.525 543 L HN -0.532 7.690 8.230 -0.014 0.000 0.963 544 T N -8.188 106.373 114.554 0.011 0.000 2.726 544 T HA 0.211 4.565 4.350 0.006 0.000 0.314 544 T C -1.738 172.971 174.700 0.016 0.000 1.836 544 T CA -1.243 60.864 62.100 0.011 0.000 0.999 544 T CB -0.790 68.085 68.868 0.012 0.000 1.800 544 T HN -0.645 7.605 8.240 0.018 0.000 0.507 545 P HA -0.015 4.413 4.420 0.015 0.000 0.219 545 P C 0.426 177.737 177.300 0.018 0.000 1.150 545 P CA 1.311 64.419 63.100 0.014 0.000 0.814 545 P CB 0.416 32.121 31.700 0.009 0.000 0.787 546 D N -3.742 116.669 120.400 0.017 0.000 2.311 546 D HA -0.234 4.417 4.640 0.018 0.000 0.212 546 D C 2.046 178.363 176.300 0.027 0.000 0.972 546 D CA 2.704 56.715 54.000 0.020 0.000 0.887 546 D CB -0.191 40.619 40.800 0.017 0.000 0.915 546 D HN 0.368 8.747 8.370 0.015 0.000 0.497 547 E N -1.679 118.541 120.200 0.033 0.000 2.076 547 E HA -0.161 4.217 4.350 0.047 0.000 0.190 547 E C 1.953 178.584 176.600 0.052 0.000 0.979 547 E CA 2.538 58.966 56.400 0.047 0.000 0.807 547 E CB 0.052 29.784 29.700 0.054 0.000 0.761 547 E HN -0.617 7.606 8.360 0.029 0.155 0.454 548 R N -2.740 117.788 120.500 0.046 0.000 2.313 548 R HA -0.025 4.350 4.340 0.058 0.000 0.199 548 R C 2.189 178.511 176.300 0.036 0.000 0.958 548 R CA 1.724 57.852 56.100 0.047 0.000 1.047 548 R CB -0.683 29.644 30.300 0.044 0.000 0.955 548 R HN -0.655 7.639 8.270 0.040 0.000 0.481 549 E N 1.238 121.456 120.200 0.030 0.000 2.060 549 E HA -0.175 4.188 4.350 0.022 0.000 0.189 549 E C 0.972 177.588 176.600 0.027 0.000 0.974 549 E CA 2.357 58.771 56.400 0.024 0.000 0.808 549 E CB -0.072 29.639 29.700 0.019 0.000 0.768 549 E HN -0.500 7.697 8.360 0.031 0.182 0.453 550 A N -1.048 121.790 122.820 0.030 0.000 2.119 550 A HA 0.014 4.349 4.320 0.026 0.000 0.216 550 A C 2.190 179.797 177.584 0.038 0.000 1.152 550 A CA 2.489 54.545 52.037 0.031 0.000 0.708 550 A CB -0.708 18.311 19.000 0.031 0.000 0.805 550 A HN -0.445 7.723 8.150 0.031 0.000 0.460 551 L N -2.743 118.508 121.223 0.047 0.000 2.109 551 L HA -0.071 4.305 4.340 0.060 0.000 0.207 551 L C 1.632 178.531 176.870 0.047 0.000 1.086 551 L CA 2.884 57.758 54.840 0.057 0.000 0.760 551 L CB -1.393 40.710 42.059 0.075 0.000 0.910 551 L HN -0.502 7.620 8.230 0.047 0.137 0.437 552 G N -0.638 108.185 108.800 0.039 0.000 2.453 552 G HA2 -0.349 3.631 3.960 0.033 0.000 0.215 552 G HA3 -0.349 3.627 3.960 0.027 0.000 0.215 552 G C 1.082 175.998 174.900 0.026 0.000 1.201 552 G CA 2.366 47.484 45.100 0.031 0.000 0.784 552 G HN -0.506 7.807 8.290 0.038 0.000 0.545 553 T N 2.569 117.137 114.554 0.023 0.000 2.904 553 T HA -0.278 4.082 4.350 0.016 0.000 0.267 553 T C 1.563 176.275 174.700 0.020 0.000 1.059 553 T CA 4.386 66.497 62.100 0.019 0.000 1.137 553 T CB -0.303 68.574 68.868 0.016 0.000 0.879 553 T HN -0.659 7.595 8.240 0.024 0.000 0.467 554 R N 1.517 122.032 120.500 0.024 0.000 2.061 554 R HA -0.257 4.095 4.340 0.020 0.000 0.230 554 R C 1.875 178.191 176.300 0.027 0.000 1.140 554 R CA 3.398 59.513 56.100 0.024 0.000 0.940 554 R CB -0.033 30.284 30.300 0.029 0.000 0.839 554 R HN -0.637 7.649 8.270 0.027 0.000 0.429 555 V N -1.720 118.214 119.914 0.034 0.000 2.828 555 V HA -0.415 3.726 4.120 0.036 0.000 0.260 555 V C 2.315 178.424 176.094 0.024 0.000 1.101 555 V CA 3.670 65.991 62.300 0.036 0.000 1.123 555 V CB -0.453 31.399 31.823 0.048 0.000 0.704 555 V HN -0.359 7.854 8.190 0.039 0.000 0.493 556 R N -1.814 118.698 120.500 0.020 0.000 2.127 556 R HA -0.186 4.161 4.340 0.012 0.000 0.217 556 R C 2.202 178.508 176.300 0.009 0.000 1.074 556 R CA 3.092 59.200 56.100 0.013 0.000 0.991 556 R CB 0.167 30.475 30.300 0.013 0.000 0.895 556 R HN -0.580 7.546 8.270 0.022 0.157 0.450 557 I N -1.239 119.338 120.570 0.010 0.000 2.761 557 I HA -0.094 4.079 4.170 0.005 0.000 0.261 557 I C 0.846 176.966 176.117 0.006 0.000 1.198 557 I CA 2.797 64.101 61.300 0.007 0.000 1.482 557 I CB -0.694 37.311 38.000 0.008 0.000 1.100 557 I HN -0.525 7.693 8.210 0.013 0.000 0.445 558 V N -0.096 119.823 119.914 0.008 0.000 2.374 558 V HA -0.230 3.892 4.120 0.003 0.000 0.241 558 V C 1.766 177.859 176.094 -0.001 0.000 1.034 558 V CA 2.752 65.055 62.300 0.005 0.000 1.037 558 V CB -1.199 30.631 31.823 0.012 0.000 0.682 558 V HN -0.744 7.420 8.190 0.012 0.033 0.463 559 E N 0.204 120.404 120.200 -0.000 0.000 2.265 559 E HA -0.405 3.935 4.350 -0.017 0.000 0.196 559 E C 1.711 178.306 176.600 -0.009 0.000 0.996 559 E CA 3.144 59.539 56.400 -0.008 0.000 0.832 559 E CB -0.095 29.603 29.700 -0.003 0.000 0.756 559 E HN -0.589 7.775 8.360 0.006 0.000 0.491 560 E N -2.894 117.303 120.200 -0.004 0.000 2.364 560 E HA -0.082 4.264 4.350 -0.007 0.000 0.196 560 E C 1.735 178.331 176.600 -0.005 0.000 0.990 560 E CA 1.265 57.662 56.400 -0.005 0.000 0.886 560 E CB 0.145 29.845 29.700 -0.001 0.000 0.866 560 E HN -0.696 7.629 8.360 -0.001 0.034 0.493 561 L N 0.371 121.591 121.223 -0.004 0.000 2.049 561 L HA -0.132 4.205 4.340 -0.004 0.000 0.203 561 L C 1.179 178.045 176.870 -0.008 0.000 1.074 561 L CA 2.461 57.298 54.840 -0.004 0.000 0.749 561 L CB 0.056 42.114 42.059 -0.002 0.000 0.907 561 L HN -0.691 7.431 8.230 -0.003 0.106 0.439 562 L N -3.510 117.707 121.223 -0.011 0.000 2.197 562 L HA -0.346 3.986 4.340 -0.015 0.000 0.215 562 L C 1.939 178.799 176.870 -0.018 0.000 1.095 562 L CA 2.176 57.006 54.840 -0.017 0.000 0.764 562 L CB -0.411 41.633 42.059 -0.025 0.000 0.897 562 L HN -0.519 7.705 8.230 -0.010 0.000 0.436 563 R N -2.971 117.520 120.500 -0.016 0.000 2.055 563 R HA -0.073 4.256 4.340 -0.018 0.000 0.226 563 R C 0.644 176.938 176.300 -0.011 0.000 1.135 563 R CA -0.152 55.939 56.100 -0.015 0.000 0.959 563 R CB -0.312 29.980 30.300 -0.014 0.000 0.854 563 R HN -0.272 7.950 8.270 -0.014 0.039 0.431 564 G N -0.344 108.451 108.800 -0.009 0.000 2.333 564 G HA2 -0.312 3.644 3.960 -0.005 0.000 0.296 564 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.296 564 G C -0.542 174.355 174.900 -0.006 0.000 1.059 564 G CA 0.472 45.568 45.100 -0.007 0.000 1.050 564 G HN 0.155 8.440 8.290 -0.009 0.000 0.508 565 E N 0.324 120.521 120.200 -0.006 0.000 2.419 565 E HA 0.043 4.390 4.350 -0.005 0.000 0.197 565 E C -0.273 176.325 176.600 -0.004 0.000 0.920 565 E CA 0.254 56.651 56.400 -0.005 0.000 1.085 565 E CB 1.140 30.837 29.700 -0.006 0.000 1.084 565 E HN -0.047 8.309 8.360 -0.006 0.000 0.490 566 M N 0.520 120.118 119.600 -0.003 0.000 2.067 566 M HA 0.213 4.692 4.480 -0.002 0.000 0.214 566 M C -1.994 174.305 176.300 -0.002 0.000 0.891 566 M CA -0.073 55.226 55.300 -0.003 0.000 0.697 566 M CB -0.212 32.387 32.600 -0.002 0.000 1.616 566 M HN -0.053 8.235 8.290 -0.004 0.000 0.354 567 S N -0.348 115.351 115.700 -0.002 0.000 2.817 567 S HA 0.195 4.664 4.470 -0.001 0.000 0.262 567 S C 0.266 174.865 174.600 -0.001 0.000 1.051 567 S CA 0.010 58.209 58.200 -0.002 0.000 1.185 567 S CB 1.347 64.545 63.200 -0.003 0.000 1.152 567 S HN 0.095 8.404 8.310 -0.002 0.000 0.653 568 Q N 0.751 120.551 119.800 -0.001 0.000 2.178 568 Q HA -0.060 4.280 4.340 -0.000 0.000 0.197 568 Q C 1.812 177.812 176.000 -0.000 0.000 0.998 568 Q CA 1.558 57.361 55.803 -0.000 0.000 0.845 568 Q CB 0.251 28.988 28.738 -0.001 0.000 0.943 568 Q HN 0.005 8.275 8.270 -0.001 0.000 0.514 569 R N -0.651 119.849 120.500 -0.000 0.000 2.052 569 R HA -0.155 4.185 4.340 0.000 0.000 0.226 569 R C 1.965 178.265 176.300 0.000 0.000 1.145 569 R CA 2.499 58.599 56.100 0.000 0.000 0.952 569 R CB -0.190 30.110 30.300 -0.000 0.000 0.847 569 R HN 0.054 8.323 8.270 -0.000 0.000 0.431 570 E N -2.821 117.379 120.200 -0.000 0.000 2.516 570 E HA -0.114 4.236 4.350 0.000 0.000 0.199 570 E C 1.276 177.876 176.600 0.000 0.000 1.069 570 E CA 0.936 57.336 56.400 -0.000 0.000 0.876 570 E CB -0.538 29.161 29.700 -0.000 0.000 0.843 570 E HN 0.108 8.468 8.360 -0.000 0.000 0.530 571 L N -1.192 120.031 121.223 0.000 0.000 2.145 571 L HA -0.052 4.288 4.340 0.001 0.000 0.201 571 L C 1.571 178.442 176.870 0.002 0.000 1.075 571 L CA 1.845 56.685 54.840 0.001 0.000 0.773 571 L CB 0.153 42.212 42.059 0.001 0.000 0.936 571 L HN -0.508 7.658 8.230 0.000 0.065 0.451 572 K N -0.906 119.495 120.400 0.002 0.000 2.144 572 K HA -0.504 3.817 4.320 0.003 0.000 0.209 572 K C 1.697 178.299 176.600 0.002 0.000 1.047 572 K CA 3.192 59.480 56.287 0.002 0.000 0.927 572 K CB -0.549 31.952 32.500 0.002 0.000 0.716 572 K HN 0.115 8.366 8.250 0.001 0.000 0.454 573 N N -3.547 115.155 118.700 0.002 0.000 2.216 573 N HA -0.197 4.544 4.740 0.002 0.000 0.183 573 N C 1.823 177.334 175.510 0.002 0.000 1.017 573 N CA 2.313 55.364 53.050 0.002 0.000 0.861 573 N CB -0.143 38.344 38.487 0.001 0.000 0.986 573 N HN 0.005 8.359 8.380 0.001 0.027 0.428 574 E N -1.244 118.957 120.200 0.002 0.000 2.033 574 E HA -0.328 4.023 4.350 0.002 0.000 0.199 574 E C 1.299 177.900 176.600 0.003 0.000 1.011 574 E CA 2.412 58.813 56.400 0.002 0.000 0.815 574 E CB 0.200 29.901 29.700 0.002 0.000 0.755 574 E HN -0.326 8.035 8.360 0.002 0.000 0.451 575 L N -2.417 118.808 121.223 0.003 0.000 2.187 575 L HA 0.007 4.349 4.340 0.005 0.000 0.197 575 L C 0.839 177.712 176.870 0.005 0.000 1.090 575 L CA 0.865 55.708 54.840 0.004 0.000 0.781 575 L CB 1.028 43.090 42.059 0.006 0.000 0.956 575 L HN -0.395 7.837 8.230 0.003 0.000 0.463 576 G N -3.252 105.551 108.800 0.004 0.000 2.441 576 G HA2 -0.205 3.888 3.960 0.004 0.000 0.139 576 G HA3 -0.205 3.757 3.960 0.004 0.000 0.139 576 G C -1.241 173.662 174.900 0.005 0.000 1.067 576 G CA -0.564 44.539 45.100 0.004 0.000 0.766 576 G HN -0.092 8.200 8.290 0.004 0.000 0.484 577 A N 0.495 123.318 122.820 0.005 0.000 2.291 577 A HA 0.361 4.685 4.320 0.006 0.000 0.311 577 A C 0.327 177.913 177.584 0.005 0.000 1.224 577 A CA -1.212 50.828 52.037 0.006 0.000 0.821 577 A CB 1.355 20.359 19.000 0.007 0.000 1.172 577 A HN -0.513 7.640 8.150 0.005 0.000 0.494 578 G N 1.703 110.505 108.800 0.004 0.000 3.076 578 G HA2 -0.183 3.779 3.960 0.003 0.000 0.248 578 G HA3 -0.183 3.779 3.960 0.003 0.000 0.248 578 G C 0.413 175.315 174.900 0.003 0.000 1.258 578 G CA -0.453 44.650 45.100 0.003 0.000 0.895 578 G HN 0.411 8.704 8.290 0.005 0.000 0.618 579 I N 0.219 120.791 120.570 0.002 0.000 3.059 579 I HA -0.271 3.900 4.170 0.002 0.000 0.270 579 I C 1.756 177.874 176.117 0.002 0.000 1.238 579 I CA 1.423 62.725 61.300 0.002 0.000 1.478 579 I CB -0.536 37.465 38.000 0.002 0.000 1.097 579 I HN 0.297 8.508 8.210 0.002 0.000 0.455 580 A N -0.132 122.689 122.820 0.002 0.000 1.930 580 A HA -0.124 4.197 4.320 0.002 0.000 0.217 580 A C 1.721 179.307 177.584 0.003 0.000 1.175 580 A CA 3.301 55.339 52.037 0.002 0.000 0.627 580 A CB -0.295 18.706 19.000 0.002 0.000 0.815 580 A HN -0.068 8.048 8.150 0.003 0.036 0.443 581 T N -2.036 112.520 114.554 0.004 0.000 2.896 581 T HA -0.267 4.085 4.350 0.004 0.000 0.263 581 T C 1.880 176.582 174.700 0.004 0.000 1.050 581 T CA 3.094 65.197 62.100 0.005 0.000 1.140 581 T CB -0.396 68.476 68.868 0.006 0.000 0.877 581 T HN -0.611 7.631 8.240 0.004 0.000 0.457 582 I N 1.324 121.896 120.570 0.004 0.000 2.315 582 I HA -0.298 3.874 4.170 0.004 0.000 0.248 582 I C 0.966 177.084 176.117 0.002 0.000 1.117 582 I CA 3.166 64.468 61.300 0.003 0.000 1.404 582 I CB 0.127 38.129 38.000 0.003 0.000 1.071 582 I HN -0.669 7.543 8.210 0.004 0.000 0.419 583 T N -4.565 109.991 114.554 0.002 0.000 3.023 583 T HA 0.153 4.504 4.350 0.001 0.000 0.249 583 T C 1.239 175.940 174.700 0.001 0.000 1.050 583 T CA 1.352 63.453 62.100 0.001 0.000 1.088 583 T CB 1.376 70.245 68.868 0.001 0.000 0.946 583 T HN -0.648 7.594 8.240 0.002 0.000 0.480 584 R N 1.553 122.054 120.500 0.002 0.000 2.189 584 R HA -0.096 4.245 4.340 0.001 0.000 0.218 584 R C 1.810 178.111 176.300 0.002 0.000 1.074 584 R CA 2.907 59.008 56.100 0.001 0.000 0.991 584 R CB -0.894 29.407 30.300 0.001 0.000 0.883 584 R HN -0.506 7.766 8.270 0.002 0.000 0.457 585 G N -1.125 107.677 108.800 0.003 0.000 2.422 585 G HA2 -0.231 3.732 3.960 0.005 0.000 0.218 585 G HA3 -0.231 3.732 3.960 0.005 0.000 0.218 585 G C 0.736 175.638 174.900 0.004 0.000 1.146 585 G CA 1.756 46.858 45.100 0.004 0.000 0.769 585 G HN -0.429 7.839 8.290 0.003 0.024 0.547 586 S N 1.329 117.031 115.700 0.002 0.000 2.382 586 S HA -0.435 4.037 4.470 0.002 0.000 0.228 586 S C 1.637 176.238 174.600 0.002 0.000 1.027 586 S CA 3.112 61.313 58.200 0.002 0.000 0.991 586 S CB -0.455 62.746 63.200 0.001 0.000 0.823 586 S HN -0.334 7.866 8.310 0.002 0.112 0.469 587 N N 0.415 119.116 118.700 0.001 0.000 2.205 587 N HA -0.234 4.507 4.740 0.001 0.000 0.186 587 N C 1.474 176.985 175.510 0.001 0.000 1.015 587 N CA 2.686 55.736 53.050 0.001 0.000 0.862 587 N CB 0.068 38.555 38.487 -0.000 0.000 0.986 587 N HN -0.606 7.681 8.380 0.001 0.094 0.429 588 S N 0.063 115.763 115.700 0.001 0.000 2.383 588 S HA -0.243 4.227 4.470 -0.001 0.000 0.227 588 S C 1.673 176.276 174.600 0.005 0.000 1.026 588 S CA 2.566 60.767 58.200 0.001 0.000 0.981 588 S CB -0.059 63.142 63.200 0.002 0.000 0.818 588 S HN -0.716 7.573 8.310 0.002 0.022 0.472 589 L N 0.807 122.034 121.223 0.007 0.000 2.012 589 L HA -0.283 4.065 4.340 0.014 0.000 0.210 589 L C 1.787 178.662 176.870 0.008 0.000 1.073 589 L CA 2.635 57.480 54.840 0.009 0.000 0.748 589 L CB -0.109 41.954 42.059 0.007 0.000 0.891 589 L HN -0.562 7.671 8.230 0.005 0.000 0.431 590 K N -4.369 116.035 120.400 0.005 0.000 2.442 590 K HA -0.223 4.101 4.320 0.005 0.000 0.198 590 K C 1.079 177.682 176.600 0.004 0.000 1.042 590 K CA 1.788 58.078 56.287 0.004 0.000 0.958 590 K CB -0.365 32.137 32.500 0.003 0.000 0.766 590 K HN -0.267 7.985 8.250 0.004 0.000 0.474 591 A N -2.130 120.692 122.820 0.003 0.000 1.911 591 A HA 0.089 4.409 4.320 0.001 0.000 0.212 591 A C 0.503 178.089 177.584 0.003 0.000 1.189 591 A CA 0.601 52.639 52.037 0.001 0.000 0.639 591 A CB 0.507 19.506 19.000 -0.002 0.000 0.839 591 A HN -0.711 7.284 8.150 0.004 0.157 0.449 592 A N 0.757 123.581 122.820 0.007 0.000 2.475 592 A HA 0.037 4.362 4.320 0.008 0.000 0.239 592 A C -2.093 175.501 177.584 0.016 0.000 1.087 592 A CA -0.836 51.209 52.037 0.013 0.000 0.779 592 A CB -0.933 18.081 19.000 0.023 0.000 1.036 592 A HN -0.669 7.486 8.150 0.008 0.000 0.506 593 P HA 0.118 4.548 4.420 0.016 0.000 0.279 593 P C -0.982 176.336 177.300 0.030 0.000 1.276 593 P CA -1.060 62.053 63.100 0.021 0.000 0.801 593 P CB 0.805 32.517 31.700 0.020 0.000 1.127 594 V N -0.137 119.793 119.914 0.028 0.000 2.992 594 V HA -0.054 4.087 4.120 0.034 0.000 0.250 594 V C 2.137 178.257 176.094 0.042 0.000 1.090 594 V CA 2.122 64.441 62.300 0.032 0.000 1.101 594 V CB 0.089 31.926 31.823 0.023 0.000 0.743 594 V HN 0.143 8.347 8.190 0.023 0.000 0.468 595 E N 0.236 120.461 120.200 0.041 0.000 2.077 595 E HA -0.210 4.167 4.350 0.045 0.000 0.193 595 E C 1.570 178.214 176.600 0.074 0.000 0.989 595 E CA 2.781 59.210 56.400 0.048 0.000 0.800 595 E CB -0.275 29.447 29.700 0.035 0.000 0.746 595 E HN 0.233 8.613 8.360 0.033 0.000 0.452 596 L N -3.854 117.418 121.223 0.081 0.000 2.513 596 L HA 0.045 4.483 4.340 0.164 0.000 0.222 596 L C 1.339 178.313 176.870 0.174 0.000 1.096 596 L CA 0.859 55.777 54.840 0.130 0.000 0.857 596 L CB -0.321 41.787 42.059 0.082 0.000 1.026 596 L HN -0.463 7.804 8.230 0.063 0.000 0.469 597 R N -0.043 120.523 120.500 0.110 0.000 2.115 597 R HA -0.369 4.033 4.340 0.102 0.000 0.230 597 R C 1.834 178.182 176.300 0.080 0.000 1.111 597 R CA 3.053 59.206 56.100 0.088 0.000 0.976 597 R CB -0.643 29.687 30.300 0.050 0.000 0.870 597 R HN -0.410 7.809 8.270 0.082 0.100 0.445 598 Q N -0.905 118.946 119.800 0.086 0.000 2.112 598 Q HA -0.294 4.246 4.340 0.039 -0.177 0.206 598 Q C 2.223 178.283 176.000 0.101 0.000 0.987 598 Q CA 3.009 58.856 55.803 0.074 0.000 0.858 598 Q CB -0.395 28.390 28.738 0.078 0.000 0.905 598 Q HN -0.334 7.976 8.270 0.085 0.011 0.420 599 W N -0.586 120.719 121.300 0.008 0.000 2.363 599 W HA -0.295 4.372 4.660 0.011 0.000 0.296 599 W C 1.151 177.677 176.519 0.012 0.000 1.212 599 W CA 3.322 60.673 57.345 0.011 0.000 1.260 599 W CB -0.409 29.058 29.460 0.012 0.000 1.131 599 W HN -0.792 7.447 8.180 0.289 0.115 0.530 600 L N -2.707 118.457 121.223 -0.099 0.000 2.081 600 L HA -0.549 3.449 4.340 -0.571 0.000 0.212 600 L C 1.701 178.387 176.870 -0.307 0.000 1.080 600 L CA 3.196 57.856 54.840 -0.299 0.000 0.754 600 L CB -0.357 41.657 42.059 -0.074 0.000 0.893 600 L HN -0.764 7.465 8.230 0.146 0.089 0.433 601 E N -2.754 117.340 120.200 -0.176 0.000 2.107 601 E HA -0.373 3.903 4.350 -0.124 0.000 0.191 601 E C 2.412 178.908 176.600 -0.173 0.000 0.982 601 E CA 2.749 59.070 56.400 -0.133 0.000 0.809 601 E CB -0.538 29.125 29.700 -0.061 0.000 0.756 601 E HN -0.747 7.431 8.360 -0.103 0.120 0.459 602 E N -1.844 118.230 120.200 -0.210 0.000 2.267 602 E HA -0.225 4.072 4.350 -0.089 0.000 0.197 602 E C 2.108 178.535 176.600 -0.288 0.000 0.998 602 E CA 2.851 59.138 56.400 -0.188 0.000 0.830 602 E CB -0.086 29.559 29.700 -0.092 0.000 0.751 602 E HN -0.527 7.621 8.360 -0.192 0.097 0.491 603 V N -5.828 113.786 119.914 -0.499 0.000 3.643 603 V HA 0.076 4.031 4.120 -0.274 0.000 0.280 603 V C 0.504 176.443 176.094 -0.258 0.000 1.351 603 V CA -0.551 61.487 62.300 -0.436 0.000 1.073 603 V CB -0.255 31.096 31.823 -0.786 0.000 0.863 603 V HN -0.528 7.146 8.190 -0.607 0.152 0.436 604 L N -1.514 119.582 121.223 -0.212 0.000 2.379 604 L HA 0.101 4.373 4.340 -0.113 0.000 0.190 604 L C 1.877 178.693 176.870 -0.091 0.000 1.111 604 L CA 1.510 56.272 54.840 -0.129 0.000 0.820 604 L CB 0.959 42.949 42.059 -0.115 0.000 1.046 604 L HN -0.753 7.230 8.230 -0.234 0.107 0.485 605 L N -1.829 119.342 121.223 -0.087 0.000 2.137 605 L HA -0.302 4.010 4.340 -0.047 0.000 0.213 605 L C -0.299 176.544 176.870 -0.046 0.000 1.085 605 L CA 1.353 56.158 54.840 -0.057 0.000 0.760 605 L CB 0.359 42.386 42.059 -0.053 0.000 0.893 605 L HN -0.578 7.589 8.230 -0.104 0.000 0.434 606 K N -2.521 117.846 120.400 -0.054 0.000 6.451 606 K HA -0.310 3.987 4.320 -0.037 0.000 0.695 606 K C -1.043 175.545 176.600 -0.020 0.000 1.739 606 K CA 0.761 57.027 56.287 -0.035 0.000 1.661 606 K CB -1.634 30.850 32.500 -0.026 0.000 1.886 606 K HN 0.029 8.202 8.250 -0.077 0.031 0.334 607 S N 0.000 115.692 115.700 -0.013 0.000 2.498 607 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 607 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 607 S CB 0.000 63.202 63.200 0.003 0.000 0.593 607 S HN 0.000 8.301 8.310 -0.016 0.000 0.517