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 1szl_1_A DATA FIRST_RESID 439 DATA SEQUENCE GSETcIYSNW SPWSAcSSST cEKGKRMRQR MLKAQLDLSV PcPDTQDFQP DATA SEQUENCE cMGPGcSDED G 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 439 G HA2 0.000 nan 3.960 nan 0.000 0.244 439 G HA3 0.000 4.008 3.960 0.080 0.000 0.244 439 G C 0.000 174.971 174.900 0.118 0.000 0.946 439 G CA 0.000 45.156 45.100 0.093 0.000 0.502 440 S N 0.487 116.254 115.700 0.113 0.000 2.593 440 S HA 0.017 4.594 4.470 0.179 0.000 0.217 440 S C 0.730 175.380 174.600 0.084 0.000 0.966 440 S CA 1.330 59.606 58.200 0.126 0.000 0.914 440 S CB 0.584 63.857 63.200 0.121 0.000 0.776 440 S HN 0.124 8.492 8.310 0.096 0.000 0.523 441 E N -0.404 119.831 120.200 0.059 0.000 2.140 441 E HA -0.133 4.236 4.350 0.032 0.000 0.191 441 E C 0.321 176.930 176.600 0.014 0.000 0.973 441 E CA 1.791 58.211 56.400 0.033 0.000 0.829 441 E CB -0.574 29.144 29.700 0.030 0.000 0.781 441 E HN -0.020 8.303 8.360 0.063 0.074 0.466 442 T N -3.949 110.611 114.554 0.010 0.000 3.107 442 T HA 0.004 4.342 4.350 -0.020 0.000 0.249 442 T C -0.936 173.730 174.700 -0.057 0.000 1.096 442 T CA 0.268 62.358 62.100 -0.017 0.000 1.012 442 T CB 0.502 69.364 68.868 -0.010 0.000 0.977 442 T HN 0.069 8.326 8.240 0.028 0.000 0.527 443 c N 0.742 119.307 118.600 -0.058 0.000 2.441 443 c HA 0.280 4.689 4.570 -0.268 0.000 0.318 443 c C -0.958 173.047 174.090 -0.141 0.000 1.222 443 c CA -0.735 55.481 56.329 -0.188 0.000 1.474 443 c CB 2.435 44.831 42.510 -0.191 0.000 2.125 443 c HN -0.422 7.734 8.230 0.001 0.074 0.479 444 I N 5.282 125.709 120.570 -0.238 0.000 2.464 444 I HA 0.393 4.545 4.170 -0.030 0.000 0.277 444 I C -1.791 174.219 176.117 -0.177 0.000 1.040 444 I CA -2.045 59.180 61.300 -0.124 0.000 1.153 444 I CB -0.186 37.758 38.000 -0.094 0.000 1.274 444 I HN 0.995 9.007 8.210 -0.330 0.000 0.469 445 Y N 5.778 125.976 120.300 -0.171 0.000 2.519 445 Y HA 0.132 4.728 4.550 -0.197 -0.164 0.324 445 Y C -0.051 175.708 175.900 -0.235 0.000 1.214 445 Y CA -0.530 57.428 58.100 -0.237 0.000 1.260 445 Y CB 2.418 40.646 38.460 -0.387 0.000 1.311 445 Y HN 0.074 8.461 8.280 0.179 0.000 0.505 446 S N 0.121 115.795 115.700 -0.044 0.000 2.634 446 S HA -0.010 4.417 4.470 -0.072 0.000 0.261 446 S C -0.949 173.539 174.600 -0.188 0.000 1.271 446 S CA 0.069 58.209 58.200 -0.099 0.000 0.985 446 S CB 0.924 64.072 63.200 -0.087 0.000 0.968 446 S HN 0.396 8.704 8.310 -0.003 0.000 0.568 447 N N 0.954 119.578 118.700 -0.127 0.000 2.458 447 N HA -0.188 4.481 4.740 -0.118 0.000 0.258 447 N C -0.121 175.304 175.510 -0.141 0.000 1.219 447 N CA 0.357 53.341 53.050 -0.110 0.000 0.902 447 N CB 0.715 39.180 38.487 -0.037 0.000 1.076 447 N HN 0.014 8.343 8.380 -0.084 0.000 0.455 448 W N 1.943 123.150 121.300 -0.156 0.000 2.377 448 W HA -0.215 4.288 4.660 -0.261 0.000 0.341 448 W C 0.273 176.638 176.519 -0.257 0.000 1.240 448 W CA 0.841 58.035 57.345 -0.253 0.000 1.311 448 W CB 0.301 29.556 29.460 -0.342 0.000 1.175 448 W HN 0.253 8.445 8.180 0.020 0.000 0.571 449 S N 4.000 119.732 115.700 0.052 0.000 2.589 449 S HA 0.057 4.501 4.470 -0.043 0.000 0.265 449 S C -0.925 173.584 174.600 -0.153 0.000 1.342 449 S CA -0.726 57.444 58.200 -0.049 0.000 1.005 449 S CB 0.316 63.490 63.200 -0.042 0.000 0.909 449 S HN 0.061 8.467 8.310 0.159 0.000 0.555 450 P HA -0.002 4.333 4.420 -0.141 0.000 0.272 450 P C -0.768 176.458 177.300 -0.124 0.000 1.230 450 P CA -0.503 62.534 63.100 -0.105 0.000 0.788 450 P CB 0.659 32.353 31.700 -0.009 0.000 0.949 451 W N -0.827 120.443 121.300 -0.049 0.000 2.150 451 W HA -0.118 4.608 4.660 -0.124 -0.140 0.341 451 W C 0.788 177.268 176.519 -0.064 0.000 1.276 451 W CA -0.216 57.077 57.345 -0.087 0.000 1.238 451 W CB 1.002 30.405 29.460 -0.095 0.000 1.128 451 W HN -0.152 8.112 8.180 0.141 0.000 0.581 452 S N 1.579 117.415 115.700 0.227 0.000 2.632 452 S HA -0.006 4.515 4.470 0.085 0.000 0.267 452 S C -0.048 174.611 174.600 0.097 0.000 1.193 452 S CA -0.390 57.878 58.200 0.114 0.000 1.003 452 S CB 1.076 64.322 63.200 0.075 0.000 1.073 452 S HN 0.021 8.499 8.310 0.280 0.000 0.553 453 A N 0.690 123.545 122.820 0.057 0.000 2.477 453 A HA 0.010 4.348 4.320 0.030 0.000 0.246 453 A C 0.952 178.546 177.584 0.017 0.000 1.078 453 A CA 0.200 52.257 52.037 0.033 0.000 0.770 453 A CB 0.469 19.485 19.000 0.026 0.000 1.011 453 A HN -0.030 8.152 8.150 0.052 0.000 0.494 454 c N 3.192 121.784 118.600 -0.014 0.000 2.634 454 c HA -0.054 4.588 4.570 -0.066 -0.111 0.418 454 c C 1.274 175.353 174.090 -0.019 0.000 1.373 454 c CA 0.252 56.553 56.329 -0.046 0.000 1.756 454 c CB -1.704 40.758 42.510 -0.079 0.000 2.589 454 c HN 0.561 8.783 8.230 -0.014 0.000 0.602 455 S N 4.072 119.766 115.700 -0.011 0.000 2.387 455 S HA -0.295 4.187 4.470 0.020 0.000 0.230 455 S C 0.229 174.824 174.600 -0.008 0.000 1.035 455 S CA 2.768 60.972 58.200 0.006 0.000 1.014 455 S CB 0.460 63.673 63.200 0.021 0.000 0.836 455 S HN 0.623 8.818 8.310 -0.019 0.103 0.466 456 S N -0.141 115.544 115.700 -0.025 0.000 2.461 456 S HA 0.083 4.542 4.470 -0.018 0.000 0.322 456 S C -1.170 173.414 174.600 -0.028 0.000 1.063 456 S CA -0.671 57.514 58.200 -0.025 0.000 1.120 456 S CB 0.230 63.411 63.200 -0.032 0.000 0.968 456 S HN -0.090 8.182 8.310 -0.038 0.015 0.467 457 S N 4.887 120.576 115.700 -0.018 0.000 2.650 457 S HA -0.017 4.441 4.470 -0.020 0.000 0.219 457 S C -0.315 174.274 174.600 -0.018 0.000 0.960 457 S CA 0.714 58.904 58.200 -0.017 0.000 0.925 457 S CB -0.151 63.043 63.200 -0.009 0.000 0.775 457 S HN 0.492 8.794 8.310 -0.014 0.000 0.525 458 T N -4.677 109.865 114.554 -0.020 0.000 2.927 458 T HA 0.187 4.527 4.350 -0.018 0.000 0.286 458 T C 0.457 175.141 174.700 -0.025 0.000 1.040 458 T CA -1.653 60.436 62.100 -0.020 0.000 1.010 458 T CB 2.471 71.329 68.868 -0.016 0.000 1.177 458 T HN -0.868 7.254 8.240 -0.023 0.105 0.546 459 c N 1.156 119.742 118.600 -0.023 0.000 2.430 459 c HA -0.189 4.363 4.570 -0.031 0.000 0.288 459 c C -0.042 174.031 174.090 -0.029 0.000 1.448 459 c CA 0.446 56.759 56.329 -0.027 0.000 1.784 459 c CB -1.730 40.767 42.510 -0.022 0.000 1.776 459 c HN 0.601 8.819 8.230 -0.020 0.000 0.547 460 E N 1.073 121.257 120.200 -0.027 0.000 2.384 460 E HA -0.160 4.174 4.350 -0.026 0.000 0.266 460 E C -0.058 176.521 176.600 -0.035 0.000 1.012 460 E CA -0.004 56.379 56.400 -0.028 0.000 0.901 460 E CB 0.654 30.340 29.700 -0.023 0.000 0.967 460 E HN -0.716 7.557 8.360 -0.024 0.073 0.435 461 K N 2.095 122.473 120.400 -0.037 0.000 2.489 461 K HA -0.089 4.347 4.320 -0.056 -0.150 0.278 461 K C 0.371 176.943 176.600 -0.047 0.000 1.000 461 K CA 0.826 57.085 56.287 -0.047 0.000 1.012 461 K CB -0.013 32.460 32.500 -0.045 0.000 0.903 461 K HN 0.119 8.349 8.250 -0.033 0.000 0.485 462 G N 3.063 111.827 108.800 -0.061 0.000 2.911 462 G HA2 0.251 4.186 3.960 -0.043 0.000 0.299 462 G HA3 0.251 4.179 3.960 -0.053 0.000 0.299 462 G C -2.238 172.617 174.900 -0.076 0.000 1.283 462 G CA -0.010 45.056 45.100 -0.057 0.000 0.805 462 G HN 0.555 8.800 8.290 -0.075 0.000 0.548 463 K N -2.632 117.730 120.400 -0.064 0.000 2.509 463 K HA 0.703 5.077 4.320 -0.150 -0.144 0.266 463 K C -1.405 175.143 176.600 -0.087 0.000 0.987 463 K CA -1.249 54.994 56.287 -0.074 0.000 0.868 463 K CB 4.305 36.829 32.500 0.040 0.000 1.421 463 K HN -0.074 8.152 8.250 -0.039 0.000 0.444 464 R N -2.038 118.343 120.500 -0.199 0.000 2.923 464 R HA 0.444 4.749 4.340 -0.059 0.000 0.252 464 R C -1.480 174.820 176.300 0.001 0.000 1.130 464 R CA -1.370 54.620 56.100 -0.183 0.000 1.043 464 R CB 4.167 34.091 30.300 -0.626 0.000 1.205 464 R HN 0.622 8.703 8.270 -0.316 0.000 0.495 465 M N -0.779 118.880 119.600 0.098 0.000 2.446 465 M HA 0.782 4.882 4.480 -0.891 -0.155 0.294 465 M C -2.448 173.802 176.300 -0.084 0.000 1.158 465 M CA -0.926 54.187 55.300 -0.312 0.000 0.899 465 M CB 4.679 37.063 32.600 -0.359 0.000 1.687 465 M HN -0.060 8.339 8.290 0.183 0.000 0.455 466 R N 0.739 121.009 120.500 -0.382 0.000 2.817 466 R HA 0.509 4.711 4.340 -0.229 0.000 0.268 466 R C -2.327 173.874 176.300 -0.165 0.000 1.027 466 R CA -1.694 54.179 56.100 -0.378 0.000 0.928 466 R CB 4.019 33.777 30.300 -0.905 0.000 1.228 466 R HN 0.297 8.202 8.270 -0.610 0.000 0.469 467 Q N -2.161 117.646 119.800 0.012 0.000 2.567 467 Q HA 0.573 5.231 4.340 0.178 -0.212 0.233 467 Q C -0.968 175.048 176.000 0.026 0.000 0.833 467 Q CA -0.434 55.417 55.803 0.081 0.000 0.844 467 Q CB 2.433 31.184 28.738 0.021 0.000 1.423 467 Q HN 0.504 8.768 8.270 -0.010 0.000 0.442 468 R N 2.107 122.543 120.500 -0.106 0.000 2.541 468 R HA 0.202 4.444 4.340 -0.163 0.000 0.263 468 R C -1.623 174.591 176.300 -0.144 0.000 1.112 468 R CA -1.656 54.273 56.100 -0.284 0.000 1.170 468 R CB 1.587 31.401 30.300 -0.810 0.000 1.167 468 R HN 0.613 8.807 8.270 -0.127 0.000 0.582 469 M N -0.459 119.095 119.600 -0.076 0.000 2.336 469 M HA 0.149 4.653 4.480 0.040 0.000 0.342 469 M C -1.584 174.780 176.300 0.106 0.000 1.128 469 M CA -2.190 53.120 55.300 0.017 0.000 1.016 469 M CB 2.542 35.131 32.600 -0.018 0.000 1.665 469 M HN 0.334 8.552 8.290 -0.119 0.000 0.445 470 L N 6.453 127.724 121.223 0.080 0.000 2.315 470 L HA 0.064 4.216 4.340 -0.314 0.000 0.283 470 L C -0.696 176.079 176.870 -0.158 0.000 1.089 470 L CA 0.399 55.130 54.840 -0.183 0.000 0.833 470 L CB -0.095 41.753 42.059 -0.352 0.000 1.170 470 L HN 0.504 8.766 8.230 0.053 0.000 0.442 471 K N 8.286 128.588 120.400 -0.164 0.000 1.995 471 K HA -0.112 4.156 4.320 -0.086 0.000 0.207 471 K C 0.024 176.545 176.600 -0.132 0.000 1.041 471 K CA 1.595 57.813 56.287 -0.114 0.000 0.942 471 K CB 0.755 33.203 32.500 -0.087 0.000 0.731 471 K HN 0.566 8.695 8.250 -0.202 0.000 0.439 472 A N -2.970 119.749 122.820 -0.168 0.000 2.556 472 A HA 0.402 4.645 4.320 -0.129 0.000 0.294 472 A C -2.597 174.870 177.584 -0.195 0.000 1.091 472 A CA -0.968 50.980 52.037 -0.148 0.000 0.704 472 A CB 2.563 21.503 19.000 -0.101 0.000 1.300 472 A HN -0.143 7.887 8.150 -0.199 0.000 0.406 473 Q N -0.859 118.850 119.800 -0.152 0.000 2.347 473 Q HA 0.546 4.912 4.340 -0.175 -0.131 0.271 473 Q C -1.449 174.496 176.000 -0.092 0.000 1.064 473 Q CA -1.096 54.619 55.803 -0.146 0.000 0.800 473 Q CB 2.486 31.134 28.738 -0.148 0.000 1.304 473 Q HN 0.069 8.269 8.270 -0.118 0.000 0.438 474 L N 0.655 121.833 121.223 -0.075 0.000 2.465 474 L HA -0.060 4.252 4.340 -0.047 0.000 0.224 474 L C 0.367 177.213 176.870 -0.040 0.000 1.145 474 L CA 1.515 56.325 54.840 -0.049 0.000 0.834 474 L CB 0.364 42.401 42.059 -0.037 0.000 0.944 474 L HN 0.822 8.884 8.230 -0.083 0.118 0.451 475 D N -1.217 119.157 120.400 -0.044 0.000 2.421 475 D HA 0.131 4.755 4.640 -0.028 0.000 0.254 475 D C 0.190 176.467 176.300 -0.039 0.000 1.238 475 D CA -1.091 52.889 54.000 -0.033 0.000 0.919 475 D CB 1.022 41.808 40.800 -0.024 0.000 1.152 475 D HN -0.573 7.711 8.370 -0.056 0.052 0.552 476 L N 5.388 126.590 121.223 -0.035 0.000 2.362 476 L HA -0.022 4.291 4.340 -0.044 0.000 0.219 476 L C 1.077 177.931 176.870 -0.027 0.000 1.134 476 L CA 1.476 56.295 54.840 -0.035 0.000 0.807 476 L CB -0.767 41.274 42.059 -0.031 0.000 0.927 476 L HN 0.441 8.653 8.230 -0.031 0.000 0.447 477 S N -2.041 113.647 115.700 -0.021 0.000 2.575 477 S HA -0.045 4.417 4.470 -0.013 0.000 0.215 477 S C -0.638 173.955 174.600 -0.012 0.000 0.966 477 S CA 0.956 59.148 58.200 -0.014 0.000 0.911 477 S CB 0.918 64.112 63.200 -0.011 0.000 0.780 477 S HN -0.287 8.284 8.310 -0.021 -0.274 0.514 478 V N 4.362 124.267 119.914 -0.016 0.000 2.488 478 V HA 0.296 4.413 4.120 -0.004 0.000 0.293 478 V C -2.548 173.535 176.094 -0.018 0.000 1.027 478 V CA -3.139 59.154 62.300 -0.010 0.000 0.862 478 V CB 2.145 33.964 31.823 -0.006 0.000 1.008 478 V HN -0.788 7.225 8.190 -0.023 0.164 0.428 479 P HA -0.024 4.371 4.420 -0.041 0.000 0.274 479 P C -1.068 176.227 177.300 -0.008 0.000 1.260 479 P CA -0.656 62.433 63.100 -0.018 0.000 0.793 479 P CB 0.797 32.497 31.700 0.001 0.000 1.048 480 c N -0.333 118.256 118.600 -0.017 0.000 2.170 480 c HA 0.439 5.043 4.570 0.057 0.000 0.339 480 c C 0.353 174.541 174.090 0.164 0.000 1.056 480 c CA -2.450 53.900 56.329 0.035 0.000 1.535 480 c CB -1.507 40.892 42.510 -0.185 0.000 1.785 480 c HN 0.545 8.748 8.230 -0.046 0.000 0.440 481 P HA -0.120 4.379 4.420 0.131 0.000 0.234 481 P C -0.263 177.149 177.300 0.187 0.000 1.167 481 P CA 0.970 64.158 63.100 0.146 0.000 0.763 481 P CB 0.134 31.897 31.700 0.106 0.000 0.835 482 D N -0.458 120.090 120.400 0.247 0.000 2.494 482 D HA 0.081 4.829 4.640 0.180 0.000 0.249 482 D C 0.645 176.941 176.300 -0.007 0.000 1.223 482 D CA -0.221 53.886 54.000 0.179 0.000 0.865 482 D CB -1.456 39.452 40.800 0.180 0.000 0.974 482 D HN -0.226 8.262 8.370 0.308 0.067 0.491 483 T N -1.468 113.144 114.554 0.096 0.000 2.867 483 T HA -0.309 3.885 4.350 -0.260 0.000 0.268 483 T C -0.438 174.305 174.700 0.072 0.000 1.057 483 T CA 2.701 64.798 62.100 -0.004 0.000 1.136 483 T CB 0.213 69.156 68.868 0.125 0.000 0.874 483 T HN -0.206 8.024 8.240 0.180 0.118 0.466 484 Q N -1.622 118.300 119.800 0.203 0.000 2.297 484 Q HA 0.408 5.036 4.340 0.243 -0.142 0.269 484 Q C -1.418 174.696 176.000 0.189 0.000 1.051 484 Q CA -1.696 54.232 55.803 0.208 0.000 0.869 484 Q CB 3.373 32.193 28.738 0.138 0.000 1.346 484 Q HN -0.843 7.517 8.270 0.181 0.018 0.457 485 D N -2.117 118.194 120.400 -0.149 0.000 2.622 485 D HA 0.225 4.934 4.640 0.116 0.000 0.255 485 D C -2.581 173.600 176.300 -0.198 0.000 1.246 485 D CA -0.525 53.363 54.000 -0.186 0.000 0.795 485 D CB 3.777 44.118 40.800 -0.765 0.000 1.369 485 D HN -0.287 7.885 8.370 -0.330 0.000 0.425 486 F N -1.497 118.510 119.950 0.096 0.000 2.607 486 F HA 0.469 5.350 4.527 0.302 -0.172 0.322 486 F C -0.774 175.036 175.800 0.017 0.000 1.176 486 F CA -0.548 57.535 58.000 0.139 0.000 0.977 486 F CB 3.234 42.260 39.000 0.044 0.000 1.242 486 F HN 0.088 8.564 8.300 0.295 0.000 0.465 487 Q N 2.713 122.470 119.800 -0.072 0.000 2.433 487 Q HA 0.550 4.854 4.340 -0.059 0.000 0.279 487 Q C -2.587 173.223 176.000 -0.318 0.000 1.105 487 Q CA -3.135 52.544 55.803 -0.207 0.000 0.815 487 Q CB 3.477 32.061 28.738 -0.256 0.000 1.403 487 Q HN 0.344 8.373 8.270 -0.401 0.000 0.435 488 P HA 0.152 4.637 4.420 -0.154 -0.157 0.272 488 P C -1.396 175.738 177.300 -0.278 0.000 1.240 488 P CA -0.113 62.872 63.100 -0.192 0.000 0.791 488 P CB 0.914 32.541 31.700 -0.122 0.000 0.978 489 c N -1.540 116.931 118.600 -0.216 0.000 3.332 489 c HA 0.321 4.753 4.570 -0.231 0.000 0.329 489 c C -2.199 171.812 174.090 -0.131 0.000 1.434 489 c CA -1.119 55.083 56.329 -0.213 0.000 1.314 489 c CB 3.393 45.750 42.510 -0.255 0.000 1.664 489 c HN 0.428 8.466 8.230 -0.158 0.097 0.457 490 M N 0.654 120.188 119.600 -0.111 0.000 2.378 490 M HA 0.347 4.788 4.480 -0.066 0.000 0.289 490 M C -0.170 176.091 176.300 -0.066 0.000 1.136 490 M CA -0.963 54.292 55.300 -0.075 0.000 0.917 490 M CB 4.701 37.263 32.600 -0.064 0.000 1.669 490 M HN 0.399 8.613 8.290 -0.125 0.000 0.461 491 G N 1.238 110.009 108.800 -0.049 0.000 2.653 491 G HA2 0.171 4.106 3.960 -0.040 0.000 0.265 491 G HA3 0.171 4.085 3.960 -0.031 0.027 0.265 491 G C -2.123 172.759 174.900 -0.031 0.000 1.237 491 G CA -1.344 43.734 45.100 -0.038 0.000 0.946 491 G HN 0.522 8.695 8.290 -0.044 0.090 0.522 492 P HA -0.053 4.355 4.420 -0.019 0.000 0.269 492 P C 0.484 177.773 177.300 -0.017 0.000 1.215 492 P CA 0.623 63.712 63.100 -0.018 0.000 0.780 492 P CB 0.545 32.238 31.700 -0.012 0.000 0.898 493 G N 0.192 108.983 108.800 -0.015 0.000 2.176 493 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.252 493 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.252 493 G C -0.786 174.104 174.900 -0.016 0.000 1.024 493 G CA -0.018 45.074 45.100 -0.013 0.000 0.755 493 G HN 0.243 8.524 8.290 -0.014 0.000 0.507 494 c N -2.130 116.458 118.600 -0.020 0.000 2.971 494 c HA 0.299 4.857 4.570 -0.021 0.000 0.310 494 c C -1.903 172.172 174.090 -0.024 0.000 1.285 494 c CA -1.096 55.219 56.329 -0.023 0.000 1.593 494 c CB 1.841 44.334 42.510 -0.029 0.000 2.076 494 c HN -0.135 8.059 8.230 -0.021 0.023 0.472 495 S N 0.380 116.065 115.700 -0.025 0.000 2.703 495 S HA 0.294 4.747 4.470 -0.027 0.000 0.273 495 S C -1.043 173.541 174.600 -0.026 0.000 1.178 495 S CA -0.198 57.987 58.200 -0.024 0.000 0.838 495 S CB 1.284 64.473 63.200 -0.018 0.000 1.178 495 S HN 0.389 8.684 8.310 -0.025 0.000 0.494 496 D N -0.374 120.012 120.400 -0.024 0.000 2.368 496 D HA 0.146 4.771 4.640 -0.026 0.000 0.218 496 D C 0.240 176.529 176.300 -0.017 0.000 1.112 496 D CA 0.461 54.447 54.000 -0.023 0.000 0.834 496 D CB 0.101 40.887 40.800 -0.024 0.000 0.953 496 D HN 0.230 8.587 8.370 -0.022 0.000 0.505 497 E N 0.367 120.558 120.200 -0.015 0.000 2.463 497 E HA -0.216 4.127 4.350 -0.011 0.000 0.201 497 E C 0.071 176.664 176.600 -0.012 0.000 1.045 497 E CA 2.052 58.445 56.400 -0.012 0.000 0.872 497 E CB -0.519 29.174 29.700 -0.011 0.000 0.797 497 E HN 0.216 8.482 8.360 -0.016 0.084 0.538 498 D N -4.236 116.156 120.400 -0.014 0.000 2.500 498 D HA 0.172 4.805 4.640 -0.011 0.000 0.218 498 D C -0.449 175.842 176.300 -0.014 0.000 1.140 498 D CA -0.281 53.711 54.000 -0.013 0.000 0.830 498 D CB 1.100 41.892 40.800 -0.014 0.000 1.055 498 D HN -0.171 8.089 8.370 -0.016 0.100 0.512 499 G N 0.000 108.790 108.800 -0.016 0.000 5.446 499 G HA2 0.000 nan 3.960 nan 0.000 0.244 499 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 499 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 499 G HN 0.000 8.148 8.290 -0.017 0.132 0.925