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 1lat_1_A DATA FIRST_RESID 438 DATA SEQUENCE RPCLVCSDEA SGCHYGVLTC EGCKAFFKRA VEGQHNYLCK YEGKCIIDKI DATA SEQUENCE RRKNCPACRY RKCLQAGMNL E 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 438 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 438 R C 0.000 176.297 176.300 -0.005 0.000 0.000 438 R CA 0.000 56.095 56.100 -0.008 0.000 0.000 438 R CB 0.000 30.295 30.300 -0.008 0.000 0.000 439 P HA 0.284 4.704 4.420 -0.000 0.000 0.293 439 P C -0.292 177.006 177.300 -0.003 0.000 1.291 439 P CA -0.331 62.767 63.100 -0.004 0.000 0.867 439 P CB 1.830 33.526 31.700 -0.008 0.000 1.074 440 C N 4.689 123.992 119.300 0.004 0.000 2.629 440 C HA 0.095 4.555 4.460 0.000 0.000 0.410 440 C C 2.065 177.054 174.990 -0.003 0.000 1.339 440 C CA -0.292 58.733 59.018 0.011 0.000 1.810 440 C CB -1.793 25.961 27.740 0.022 0.000 2.549 440 C HN 0.645 8.875 8.230 -0.000 0.000 0.589 441 L N 6.435 127.653 121.223 -0.008 0.000 2.275 441 L HA -0.000 4.340 4.340 0.000 0.000 0.215 441 L C 1.958 178.816 176.870 -0.021 0.000 1.119 441 L CA 1.789 56.618 54.840 -0.019 0.000 0.790 441 L CB -0.111 41.932 42.059 -0.027 0.000 0.919 441 L HN 0.752 8.982 8.230 -0.000 0.000 0.443 442 V N -1.544 118.361 119.914 -0.014 0.000 2.599 442 V HA -0.143 3.977 4.120 0.000 0.000 0.245 442 V C 1.912 177.987 176.094 -0.030 0.000 1.046 442 V CA 1.240 63.528 62.300 -0.019 0.000 1.065 442 V CB -0.033 31.790 31.823 -0.001 0.000 0.703 442 V HN 0.760 8.950 8.190 -0.000 0.000 0.464 443 C N -2.623 116.661 119.300 -0.026 0.000 3.772 443 C HA 0.501 4.961 4.460 0.000 0.000 0.293 443 C C 1.393 176.367 174.990 -0.025 0.000 1.659 443 C CA -0.033 58.964 59.018 -0.036 0.000 1.810 443 C CB 0.116 27.827 27.740 -0.048 0.000 3.059 443 C HN 0.427 8.657 8.230 -0.000 0.000 0.617 444 S N 1.033 116.723 115.700 -0.017 0.000 3.146 444 S HA -0.207 4.263 4.470 0.000 0.000 0.285 444 S C 0.013 174.609 174.600 -0.008 0.000 1.293 444 S CA 1.615 59.808 58.200 -0.013 0.000 1.137 444 S CB -1.613 61.577 63.200 -0.016 0.000 1.357 444 S HN 0.947 9.257 8.310 -0.000 0.000 0.678 445 D N 1.458 121.855 120.400 -0.005 0.000 2.393 445 D HA 0.222 4.862 4.640 0.000 0.000 0.246 445 D C 0.405 176.709 176.300 0.008 0.000 1.275 445 D CA -0.110 53.891 54.000 0.000 0.000 0.979 445 D CB 0.404 41.205 40.800 0.002 0.000 1.101 445 D HN 0.116 8.486 8.370 -0.000 0.000 0.505 446 E N -0.394 119.813 120.200 0.012 0.000 2.324 446 E HA 0.325 4.676 4.350 0.000 0.000 0.271 446 E C -0.835 175.782 176.600 0.029 0.000 1.028 446 E CA -0.304 56.105 56.400 0.015 0.000 0.890 446 E CB 1.006 30.715 29.700 0.015 0.000 1.004 446 E HN 0.420 8.780 8.360 -0.000 0.000 0.431 447 A N 2.870 125.706 122.820 0.026 0.000 2.388 447 A HA 0.170 4.490 4.320 0.000 0.000 0.257 447 A C 1.068 178.682 177.584 0.050 0.000 1.095 447 A CA 0.167 52.229 52.037 0.041 0.000 0.791 447 A CB 0.435 19.443 19.000 0.013 0.000 1.029 447 A HN 0.666 8.816 8.150 -0.000 0.000 0.489 448 S N 1.148 116.910 115.700 0.103 0.000 2.502 448 S HA 0.534 5.004 4.470 0.000 0.000 0.215 448 S C 0.838 175.475 174.600 0.062 0.000 1.009 448 S CA 0.524 58.794 58.200 0.117 0.000 0.908 448 S CB -0.064 63.252 63.200 0.193 0.000 0.801 448 S HN 2.234 10.544 8.310 -0.000 0.000 0.505 449 G N -0.344 108.419 108.800 -0.063 0.000 2.327 449 G HA2 0.274 4.234 3.960 0.000 0.000 0.291 449 G HA3 0.274 4.234 3.960 0.000 0.000 0.291 449 G C -1.596 172.951 174.900 -0.589 0.000 1.290 449 G CA -0.519 44.401 45.100 -0.299 0.000 0.857 449 G HN 0.249 8.539 8.290 -0.000 0.000 0.520 450 C N 2.081 121.068 119.300 -0.522 0.000 2.416 450 C HA 0.600 5.060 4.460 0.000 0.000 0.355 450 C C -0.318 174.329 174.990 -0.571 0.000 1.211 450 C CA -0.329 58.441 59.018 -0.413 0.000 1.699 450 C CB -1.845 25.764 27.740 -0.217 0.000 2.310 450 C HN 0.523 8.753 8.230 -0.000 0.000 0.539 451 H N 3.230 122.250 119.070 -0.082 0.000 2.505 451 H HA 0.234 4.790 4.556 0.000 0.000 0.338 451 H C -0.037 175.237 175.328 -0.091 0.000 1.057 451 H CA -0.477 55.466 56.048 -0.175 0.000 1.202 451 H CB 0.645 30.351 29.762 -0.093 0.000 1.466 451 H HN 0.742 9.022 8.280 -0.000 0.000 0.499 452 Y N 1.310 121.678 120.300 0.114 0.000 3.589 452 Y HA -0.258 4.292 4.550 0.000 0.000 0.218 452 Y C 1.646 177.526 175.900 -0.034 0.000 1.234 452 Y CA 1.424 59.556 58.100 0.054 0.000 1.576 452 Y CB -1.855 36.645 38.460 0.066 0.000 1.487 452 Y HN 1.126 9.406 8.280 -0.000 0.000 0.616 453 G N -2.691 106.132 108.800 0.039 0.000 2.217 453 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 453 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 453 G C -0.043 174.835 174.900 -0.036 0.000 0.990 453 G CA -0.058 45.041 45.100 -0.002 0.000 0.627 453 G HN 0.747 9.037 8.290 -0.000 0.000 0.522 454 V N 0.833 120.723 119.914 -0.039 0.000 2.864 454 V HA 0.738 4.858 4.120 0.000 0.000 0.314 454 V C 0.180 176.239 176.094 -0.058 0.000 1.073 454 V CA -0.970 61.299 62.300 -0.052 0.000 0.956 454 V CB 1.959 33.743 31.823 -0.065 0.000 1.023 454 V HN 0.374 8.564 8.190 -0.000 0.000 0.435 455 L N 4.239 125.427 121.223 -0.058 0.000 2.325 455 L HA 0.592 4.932 4.340 0.000 0.000 0.284 455 L C 0.353 177.220 176.870 -0.005 0.000 1.089 455 L CA 1.048 55.850 54.840 -0.062 0.000 0.836 455 L CB 0.268 42.296 42.059 -0.051 0.000 1.184 455 L HN 1.063 9.293 8.230 -0.000 0.000 0.444 456 T N 0.964 115.551 114.554 0.055 0.000 2.812 456 T HA 0.584 4.934 4.350 0.000 0.000 0.294 456 T C 0.137 174.949 174.700 0.186 0.000 1.159 456 T CA -0.511 61.664 62.100 0.125 0.000 1.008 456 T CB 0.764 69.732 68.868 0.167 0.000 1.289 456 T HN 0.737 8.977 8.240 -0.000 0.000 0.514 457 C N 0.338 119.716 119.300 0.130 0.000 2.396 457 C HA 0.648 5.108 4.460 0.000 0.000 0.359 457 C C 1.890 176.939 174.990 0.097 0.000 1.307 457 C CA -0.607 58.474 59.018 0.106 0.000 2.392 457 C CB 0.119 27.894 27.740 0.059 0.000 2.245 457 C HN 0.918 9.148 8.230 -0.000 0.000 0.615 458 E N 0.857 121.085 120.200 0.048 0.000 2.106 458 E HA -0.014 4.336 4.350 0.000 0.000 0.192 458 E C 2.230 178.856 176.600 0.044 0.000 0.984 458 E CA 1.725 58.122 56.400 -0.005 0.000 0.806 458 E CB -0.853 28.842 29.700 -0.007 0.000 0.750 458 E HN 0.997 9.357 8.360 -0.000 0.000 0.458 459 G N 1.087 109.924 108.800 0.062 0.000 2.459 459 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 459 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 459 G C 1.896 176.888 174.900 0.153 0.000 1.183 459 G CA 1.119 46.271 45.100 0.088 0.000 0.776 459 G HN 0.313 8.603 8.290 -0.000 0.000 0.552 460 C N 0.129 119.512 119.300 0.139 0.000 2.422 460 C HA 0.076 4.536 4.460 0.000 0.000 0.279 460 C C 2.706 177.891 174.990 0.325 0.000 1.305 460 C CA 1.023 60.174 59.018 0.221 0.000 1.757 460 C CB -0.625 27.200 27.740 0.141 0.000 1.962 460 C HN 0.578 8.808 8.230 -0.000 0.000 0.499 461 K N 1.408 121.953 120.400 0.241 0.000 2.002 461 K HA -0.159 4.161 4.320 0.000 0.000 0.209 461 K C 2.161 178.960 176.600 0.332 0.000 1.048 461 K CA 1.774 58.239 56.287 0.297 0.000 0.930 461 K CB -0.333 32.168 32.500 0.000 0.000 0.714 461 K HN 0.396 8.646 8.250 -0.000 0.000 0.438 462 A N 0.673 123.624 122.820 0.219 0.000 1.902 462 A HA -0.151 4.169 4.320 0.000 0.000 0.217 462 A C 2.011 179.720 177.584 0.209 0.000 1.181 462 A CA 1.347 53.494 52.037 0.183 0.000 0.623 462 A CB -0.792 18.287 19.000 0.131 0.000 0.818 462 A HN 0.553 8.703 8.150 -0.000 0.000 0.443 463 F N -0.502 119.520 119.950 0.120 0.000 2.102 463 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 463 F C 1.892 177.755 175.800 0.104 0.000 1.105 463 F CA 1.886 59.954 58.000 0.113 0.000 1.239 463 F CB -0.468 38.607 39.000 0.124 0.000 0.991 463 F HN 0.272 8.572 8.300 -0.000 0.000 0.474 464 F N 1.676 121.691 119.950 0.108 0.000 2.046 464 F HA -0.227 4.300 4.527 0.000 0.000 0.297 464 F C 2.586 178.261 175.800 -0.208 0.000 1.123 464 F CA 2.513 60.491 58.000 -0.037 0.000 1.199 464 F CB -0.911 38.143 39.000 0.089 0.000 0.972 464 F HN 0.011 8.311 8.300 -0.000 0.000 0.474 465 K N 0.094 120.310 120.400 -0.307 0.000 2.074 465 K HA -0.235 4.085 4.320 0.000 0.000 0.209 465 K C 2.300 178.679 176.600 -0.369 0.000 1.048 465 K CA 1.913 57.953 56.287 -0.412 0.000 0.926 465 K CB -0.212 32.208 32.500 -0.133 0.000 0.713 465 K HN 0.254 8.504 8.250 -0.000 0.000 0.444 466 R N -0.173 120.161 120.500 -0.276 0.000 2.092 466 R HA -0.071 4.269 4.340 0.000 0.000 0.231 466 R C 2.404 178.481 176.300 -0.372 0.000 1.119 466 R CA 1.132 57.082 56.100 -0.251 0.000 0.970 466 R CB -0.317 29.891 30.300 -0.154 0.000 0.864 466 R HN 0.279 8.549 8.270 -0.000 0.000 0.440 467 A N 0.933 123.389 122.820 -0.606 0.000 1.877 467 A HA -0.149 4.172 4.320 0.000 0.000 0.216 467 A C 2.348 179.533 177.584 -0.665 0.000 1.186 467 A CA 1.899 53.476 52.037 -0.766 0.000 0.620 467 A CB -0.726 17.456 19.000 -1.363 0.000 0.822 467 A HN 0.245 8.395 8.150 -0.000 0.000 0.443 468 V N -2.315 117.199 119.914 -0.667 0.000 2.548 468 V HA -0.143 3.977 4.120 0.000 0.000 0.249 468 V C 1.844 177.765 176.094 -0.288 0.000 1.055 468 V CA 1.990 64.023 62.300 -0.444 0.000 1.065 468 V CB -0.865 30.639 31.823 -0.533 0.000 0.681 468 V HN 0.579 8.769 8.190 -0.000 0.000 0.462 469 E N 1.335 121.365 120.200 -0.283 0.000 2.011 469 E HA 0.119 4.469 4.350 0.000 0.000 0.191 469 E C 2.080 178.590 176.600 -0.150 0.000 0.979 469 E CA 1.184 57.475 56.400 -0.182 0.000 0.822 469 E CB -0.507 29.099 29.700 -0.158 0.000 0.782 469 E HN 0.614 8.974 8.360 -0.000 0.000 0.459 470 G N -0.676 108.031 108.800 -0.155 0.000 2.558 470 G HA2 0.055 4.015 3.960 0.000 0.000 0.218 470 G HA3 0.055 4.015 3.960 0.000 0.000 0.218 470 G C 0.805 175.611 174.900 -0.156 0.000 1.567 470 G CA 0.652 45.674 45.100 -0.130 0.000 0.950 470 G HN 0.283 8.573 8.290 -0.000 0.000 0.517 471 Q N -2.703 116.991 119.800 -0.177 0.000 2.309 471 Q HA 0.068 4.409 4.340 0.000 0.000 0.335 471 Q C -1.637 174.199 176.000 -0.274 0.000 0.559 471 Q CA 0.078 55.747 55.803 -0.222 0.000 1.161 471 Q CB -0.340 28.258 28.738 -0.233 0.000 1.005 471 Q HN 0.879 9.149 8.270 -0.000 0.000 0.453 472 H N 0.677 119.341 119.070 -0.677 0.000 2.893 472 H HA -0.004 4.552 4.556 0.000 0.000 0.300 472 H C -1.196 173.471 175.328 -1.102 0.000 1.287 472 H CA 0.095 55.731 56.048 -0.687 0.000 1.916 472 H CB -0.337 29.133 29.762 -0.488 0.000 2.098 472 H HN 0.752 9.032 8.280 -0.000 0.000 0.489 473 N N 4.042 122.624 118.700 -0.196 0.000 1.916 473 N HA -0.156 4.584 4.740 0.000 0.000 0.307 473 N C -1.447 173.782 175.510 -0.469 0.000 1.322 473 N CA 0.954 53.860 53.050 -0.240 0.000 0.808 473 N CB 0.035 38.533 38.487 0.019 0.000 1.056 473 N HN 0.359 8.739 8.380 -0.000 0.000 0.499 474 Y N 2.875 123.138 120.300 -0.062 0.000 2.594 474 Y HA 0.560 5.110 4.550 0.000 0.000 0.338 474 Y C -0.385 175.518 175.900 0.005 0.000 1.019 474 Y CA -1.150 56.915 58.100 -0.059 0.000 1.306 474 Y CB 0.934 39.346 38.460 -0.081 0.000 1.094 474 Y HN 0.542 8.822 8.280 -0.000 0.000 0.534 475 L N 2.818 124.146 121.223 0.174 0.000 2.949 475 L HA 0.309 4.649 4.340 0.000 0.000 0.258 475 L C -0.766 176.170 176.870 0.111 0.000 0.941 475 L CA -0.535 54.377 54.840 0.120 0.000 1.053 475 L CB 0.871 42.979 42.059 0.082 0.000 1.550 475 L HN 0.653 8.883 8.230 -0.000 0.000 0.493 476 C N 3.884 123.249 119.300 0.109 0.000 2.657 476 C HA 0.441 4.901 4.460 0.000 0.000 0.404 476 C C 1.541 176.595 174.990 0.106 0.000 1.291 476 C CA -0.026 59.057 59.018 0.109 0.000 2.218 476 C CB 0.562 28.368 27.740 0.110 0.000 2.687 476 C HN 0.968 9.198 8.230 -0.000 0.000 0.634 477 K N 1.764 122.237 120.400 0.121 0.000 2.159 477 K HA 0.099 4.419 4.320 0.000 0.000 0.210 477 K C 1.597 178.285 176.600 0.147 0.000 1.026 477 K CA 1.125 57.480 56.287 0.113 0.000 0.959 477 K CB -1.083 31.481 32.500 0.106 0.000 0.890 477 K HN 0.793 9.043 8.250 -0.000 0.000 0.459 478 Y N 2.241 122.556 120.300 0.026 0.000 2.228 478 Y HA -0.263 4.287 4.550 0.000 0.000 0.285 478 Y C -0.531 175.380 175.900 0.018 0.000 1.178 478 Y CA 1.828 59.940 58.100 0.020 0.000 1.202 478 Y CB 0.029 38.500 38.460 0.019 0.000 0.974 478 Y HN 0.318 8.598 8.280 -0.000 0.000 0.527 479 E N -0.747 119.639 120.200 0.311 0.000 7.486 479 E HA -0.099 4.251 4.350 0.000 0.000 0.266 479 E C 0.505 177.253 176.600 0.246 0.000 0.825 479 E CA 0.665 57.186 56.400 0.201 0.000 1.529 479 E CB -1.516 28.235 29.700 0.086 0.000 0.910 479 E HN 0.840 9.200 8.360 -0.000 0.000 0.263 480 G N 4.951 113.845 108.800 0.157 0.000 2.465 480 G HA2 -0.367 3.593 3.960 0.000 0.000 0.324 480 G HA3 -0.367 3.593 3.960 0.000 0.000 0.324 480 G C 0.762 175.734 174.900 0.120 0.000 0.847 480 G CA 1.242 46.407 45.100 0.108 0.000 0.858 480 G HN 0.530 8.820 8.290 -0.000 0.000 0.505 481 K N -0.902 119.619 120.400 0.203 0.000 2.564 481 K HA 0.211 4.531 4.320 0.000 0.000 0.201 481 K C 0.499 177.072 176.600 -0.045 0.000 1.086 481 K CA -0.502 55.903 56.287 0.197 0.000 1.062 481 K CB -0.013 32.733 32.500 0.410 0.000 0.849 481 K HN 0.256 8.506 8.250 -0.000 0.000 0.529 482 C N 1.971 121.121 119.300 -0.249 0.000 2.632 482 C HA 0.264 4.724 4.460 0.000 0.000 0.415 482 C C 0.858 175.711 174.990 -0.228 0.000 1.332 482 C CA -0.653 58.098 59.018 -0.445 0.000 1.874 482 C CB -0.675 26.851 27.740 -0.357 0.000 2.596 482 C HN 0.365 8.595 8.230 -0.000 0.000 0.590 483 I N 5.215 125.654 120.570 -0.218 0.000 2.421 483 I HA 0.115 4.285 4.170 0.000 0.000 0.291 483 I C -0.018 176.031 176.117 -0.113 0.000 1.089 483 I CA 0.370 61.597 61.300 -0.122 0.000 1.354 483 I CB 0.138 38.082 38.000 -0.092 0.000 1.413 483 I HN 0.424 8.634 8.210 -0.000 0.000 0.513 484 I N 7.016 127.530 120.570 -0.093 0.000 2.306 484 I HA 0.253 4.423 4.170 0.000 0.000 0.288 484 I C -0.027 176.047 176.117 -0.072 0.000 1.036 484 I CA -0.190 61.054 61.300 -0.093 0.000 1.221 484 I CB 0.253 38.195 38.000 -0.095 0.000 1.385 484 I HN 0.559 8.769 8.210 -0.000 0.000 0.472 485 D N 5.165 125.524 120.400 -0.068 0.000 2.636 485 D HA 0.196 4.836 4.640 0.000 0.000 0.275 485 D C 0.582 176.852 176.300 -0.050 0.000 1.130 485 D CA -0.778 53.191 54.000 -0.051 0.000 1.031 485 D CB 1.425 42.201 40.800 -0.040 0.000 1.451 485 D HN 0.222 8.592 8.370 -0.000 0.000 0.505 486 K N -0.351 120.027 120.400 -0.036 0.000 2.218 486 K HA -0.087 4.233 4.320 0.000 0.000 0.205 486 K C 1.468 178.050 176.600 -0.031 0.000 1.046 486 K CA 1.181 57.450 56.287 -0.031 0.000 0.933 486 K CB -0.096 32.393 32.500 -0.019 0.000 0.728 486 K HN 0.489 8.739 8.250 -0.000 0.000 0.454 487 I N -0.406 120.146 120.570 -0.031 0.000 3.265 487 I HA -0.069 4.102 4.170 0.000 0.000 0.282 487 I C 1.429 177.526 176.117 -0.033 0.000 1.207 487 I CA 0.387 61.671 61.300 -0.026 0.000 1.449 487 I CB 0.243 38.231 38.000 -0.020 0.000 1.121 487 I HN 0.010 8.220 8.210 -0.000 0.000 0.442 488 R N 0.509 120.981 120.500 -0.046 0.000 2.472 488 R HA 0.157 4.497 4.340 0.000 0.000 0.279 488 R C 1.885 178.140 176.300 -0.076 0.000 0.953 488 R CA -0.180 55.886 56.100 -0.056 0.000 1.088 488 R CB 0.120 30.381 30.300 -0.065 0.000 1.197 488 R HN 0.281 8.551 8.270 -0.000 0.000 0.536 489 R N 0.809 121.257 120.500 -0.087 0.000 2.152 489 R HA -0.081 4.259 4.340 0.000 0.000 0.232 489 R C 0.865 177.081 176.300 -0.140 0.000 1.117 489 R CA 1.253 57.273 56.100 -0.133 0.000 0.981 489 R CB -0.182 30.026 30.300 -0.154 0.000 0.870 489 R HN -0.059 8.211 8.270 -0.000 0.000 0.451 490 K N 0.750 121.103 120.400 -0.080 0.000 2.288 490 K HA 0.033 4.353 4.320 0.000 0.000 0.201 490 K C 1.600 178.201 176.600 0.000 0.000 1.048 490 K CA 0.943 57.212 56.287 -0.030 0.000 0.956 490 K CB -0.047 32.453 32.500 0.000 0.000 0.746 490 K HN 0.229 8.479 8.250 -0.000 0.000 0.461 491 N N -0.270 118.415 118.700 -0.025 0.000 2.166 491 N HA -0.127 4.613 4.740 0.000 0.000 0.186 491 N C 0.039 175.547 175.510 -0.003 0.000 1.019 491 N CA 0.848 53.890 53.050 -0.013 0.000 0.856 491 N CB -0.113 38.349 38.487 -0.041 0.000 0.993 491 N HN 0.123 8.503 8.380 -0.000 0.000 0.426 492 C N 1.272 120.553 119.300 -0.032 0.000 2.654 492 C HA 0.394 4.854 4.460 0.000 0.000 0.315 492 C C -1.621 173.365 174.990 -0.006 0.000 1.054 492 C CA -1.712 57.301 59.018 -0.009 0.000 1.419 492 C CB 0.678 28.392 27.740 -0.043 0.000 1.889 492 C HN 0.139 8.369 8.230 -0.000 0.000 0.447 493 P HA -0.102 4.318 4.420 -0.000 0.000 0.216 493 P C 1.491 178.815 177.300 0.039 0.000 1.150 493 P CA 2.045 65.233 63.100 0.148 0.000 0.837 493 P CB 0.252 32.041 31.700 0.148 0.000 0.786 494 A N -1.555 121.318 122.820 0.089 0.000 1.929 494 A HA -0.173 4.147 4.320 0.000 0.000 0.216 494 A C 2.298 179.909 177.584 0.045 0.000 1.176 494 A CA 1.460 53.531 52.037 0.057 0.000 0.628 494 A CB -1.599 17.488 19.000 0.144 0.000 0.816 494 A HN 0.216 8.366 8.150 -0.000 0.000 0.444 495 C N -1.475 117.840 119.300 0.025 0.000 2.467 495 C HA 0.059 4.519 4.460 0.000 0.000 0.279 495 C C 2.734 177.719 174.990 -0.008 0.000 1.347 495 C CA 0.872 59.891 59.018 0.000 0.000 1.748 495 C CB -1.181 26.537 27.740 -0.036 0.000 1.977 495 C HN 0.688 8.918 8.230 -0.000 0.000 0.501 496 R N -0.495 119.988 120.500 -0.029 0.000 2.081 496 R HA -0.172 4.168 4.340 0.000 0.000 0.235 496 R C 2.243 178.644 176.300 0.168 0.000 1.131 496 R CA 1.752 57.810 56.100 -0.069 0.000 0.960 496 R CB -0.494 29.547 30.300 -0.432 0.000 0.856 496 R HN 0.608 8.878 8.270 -0.000 0.000 0.436 497 Y N 1.195 121.571 120.300 0.126 0.000 2.200 497 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 497 Y C 2.398 178.338 175.900 0.067 0.000 1.137 497 Y CA 1.707 59.886 58.100 0.133 0.000 1.163 497 Y CB -0.353 37.975 38.460 -0.219 0.000 0.988 497 Y HN -0.025 8.255 8.280 -0.000 0.000 0.518 498 R N 0.620 121.083 120.500 -0.062 0.000 2.091 498 R HA -0.218 4.122 4.340 0.000 0.000 0.238 498 R C 2.355 178.589 176.300 -0.109 0.000 1.136 498 R CA 2.029 58.044 56.100 -0.142 0.000 0.959 498 R CB -0.313 29.958 30.300 -0.048 0.000 0.856 498 R HN 0.292 8.562 8.270 -0.000 0.000 0.437 499 K N -0.310 120.062 120.400 -0.047 0.000 2.211 499 K HA -0.107 4.213 4.320 0.000 0.000 0.203 499 K C 1.935 178.507 176.600 -0.048 0.000 1.050 499 K CA 1.357 57.619 56.287 -0.042 0.000 0.945 499 K CB -0.036 32.447 32.500 -0.029 0.000 0.732 499 K HN 0.269 8.519 8.250 -0.000 0.000 0.451 500 C N 0.493 119.784 119.300 -0.015 0.000 2.446 500 C HA -0.019 4.441 4.460 0.000 0.000 0.277 500 C C 2.395 177.285 174.990 -0.167 0.000 1.275 500 C CA 0.398 59.395 59.018 -0.036 0.000 1.727 500 C CB -0.701 27.183 27.740 0.240 0.000 2.010 500 C HN 0.481 8.711 8.230 -0.000 0.000 0.486 501 L N 0.145 121.258 121.223 -0.184 0.000 2.005 501 L HA -0.214 4.126 4.340 0.000 0.000 0.207 501 L C 2.801 179.595 176.870 -0.126 0.000 1.072 501 L CA 1.608 56.341 54.840 -0.179 0.000 0.744 501 L CB -0.994 40.900 42.059 -0.274 0.000 0.895 501 L HN 0.435 8.665 8.230 -0.000 0.000 0.433 502 Q N -0.049 119.685 119.800 -0.110 0.000 2.077 502 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 502 Q C 2.299 178.256 176.000 -0.072 0.000 0.989 502 Q CA 1.871 57.629 55.803 -0.075 0.000 0.853 502 Q CB -0.385 28.318 28.738 -0.060 0.000 0.907 502 Q HN 0.570 8.840 8.270 -0.000 0.000 0.418 503 A N 0.279 123.049 122.820 -0.083 0.000 2.125 503 A HA 0.062 4.382 4.320 0.000 0.000 0.219 503 A C 1.438 178.967 177.584 -0.092 0.000 1.156 503 A CA 1.093 53.082 52.037 -0.081 0.000 0.671 503 A CB -0.678 18.271 19.000 -0.085 0.000 0.794 503 A HN 0.550 8.700 8.150 -0.000 0.000 0.459 504 G N -1.394 107.341 108.800 -0.109 0.000 2.303 504 G HA2 -0.203 3.757 3.960 0.000 0.000 0.260 504 G HA3 -0.203 3.757 3.960 0.000 0.000 0.260 504 G C -0.078 174.740 174.900 -0.136 0.000 1.106 504 G CA 0.244 45.287 45.100 -0.095 0.000 0.900 504 G HN 0.392 8.682 8.290 -0.000 0.000 0.495 505 M N 0.131 119.565 119.600 -0.277 0.000 2.249 505 M HA 0.466 4.946 4.480 0.000 0.000 0.351 505 M C 0.276 176.405 176.300 -0.286 0.000 1.180 505 M CA -0.517 54.501 55.300 -0.470 0.000 1.127 505 M CB 1.495 33.376 32.600 -1.198 0.000 1.546 505 M HN 0.313 8.603 8.290 -0.000 0.000 0.461 506 N N 1.790 120.484 118.700 -0.010 0.000 2.324 506 N HA 0.301 5.041 4.740 0.000 0.000 0.285 506 N C -0.483 175.225 175.510 0.330 0.000 1.076 506 N CA -0.555 52.623 53.050 0.214 0.000 0.864 506 N CB 1.424 39.987 38.487 0.126 0.000 1.632 506 N HN 0.548 8.928 8.380 -0.000 0.000 0.478 507 L N 0.835 122.234 121.223 0.293 0.000 2.068 507 L HA 0.210 4.550 4.340 0.000 0.000 0.204 507 L C 1.159 178.150 176.870 0.202 0.000 1.076 507 L CA 1.345 56.315 54.840 0.217 0.000 0.753 507 L CB -0.840 41.249 42.059 0.050 0.000 0.910 507 L HN 0.739 8.969 8.230 -0.000 0.000 0.439 508 E N 0.000 120.283 120.200 0.138 0.000 0.000 508 E HA 0.000 4.350 4.350 0.000 0.000 0.000 508 E CA 0.000 56.460 56.400 0.101 0.000 0.000 508 E CB 0.000 29.743 29.700 0.071 0.000 0.000 508 E HN 0.000 8.360 8.360 -0.000 0.000 0.000