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 1k4u_7_S DATA FIRST_RESID 455 DATA SEQUENCE QLKKGSQVEA LFSYEATQPE DLEFQEGDII LVLSKVNEEW LEGESKGKVG DATA SEQUENCE IFPKVFVEDS AT 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 455 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 455 Q C 0.000 176.002 176.000 0.003 0.000 1.003 455 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 455 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 456 L N 3.586 124.811 121.223 0.003 0.000 2.562 456 L HA -0.138 4.204 4.340 0.004 0.000 0.271 456 L C -0.532 176.340 176.870 0.004 0.000 1.167 456 L CA 0.546 55.388 54.840 0.004 0.000 0.917 456 L CB 0.037 42.099 42.059 0.004 0.000 1.187 456 L HN -0.276 7.955 8.230 0.003 0.000 0.482 457 K N 5.097 125.500 120.400 0.005 0.000 2.316 457 K HA 0.327 4.649 4.320 0.004 0.000 0.267 457 K C -0.811 175.793 176.600 0.007 0.000 1.025 457 K CA -0.792 55.498 56.287 0.005 0.000 0.896 457 K CB -0.072 32.431 32.500 0.005 0.000 1.124 457 K HN 0.221 8.474 8.250 0.005 0.000 0.451 458 K N 5.782 126.185 120.400 0.007 0.000 2.568 458 K HA 0.173 4.499 4.320 0.010 0.000 0.273 458 K C -1.037 175.568 176.600 0.008 0.000 0.951 458 K CA -0.285 56.007 56.287 0.009 0.000 0.854 458 K CB 1.739 34.244 32.500 0.009 0.000 1.424 458 K HN 0.112 8.365 8.250 0.005 0.000 0.427 459 G N 1.991 110.797 108.800 0.010 0.000 3.348 459 G HA2 0.299 4.263 3.960 0.004 0.000 0.180 459 G HA3 0.299 4.394 3.960 0.009 -0.130 0.180 459 G C -1.294 173.612 174.900 0.010 0.000 1.915 459 G CA 0.015 45.120 45.100 0.008 0.000 0.937 459 G HN 0.080 8.378 8.290 0.014 0.000 0.564 460 S N -0.853 114.856 115.700 0.015 0.000 2.903 460 S HA 0.501 4.979 4.470 0.015 0.000 0.314 460 S C -2.038 172.581 174.600 0.031 0.000 1.177 460 S CA -0.603 57.608 58.200 0.018 0.000 0.859 460 S CB 2.142 65.350 63.200 0.014 0.000 1.265 460 S HN 0.492 8.661 8.310 0.018 0.152 0.584 461 Q N -2.516 117.302 119.800 0.030 0.000 2.426 461 Q HA 0.455 4.993 4.340 0.054 -0.166 0.278 461 Q C -2.226 173.791 176.000 0.028 0.000 1.007 461 Q CA -0.680 55.143 55.803 0.034 0.000 0.850 461 Q CB 4.397 33.147 28.738 0.020 0.000 1.427 461 Q HN -0.240 8.044 8.270 0.023 0.000 0.391 462 V N -4.836 115.095 119.914 0.027 0.000 3.225 462 V HA 0.414 4.537 4.120 0.005 0.000 0.293 462 V C -1.888 174.197 176.094 -0.016 0.000 1.405 462 V CA -2.790 59.518 62.300 0.014 0.000 1.038 462 V CB 3.099 34.944 31.823 0.037 0.000 1.123 462 V HN -0.117 8.091 8.190 0.029 0.000 0.447 463 E N 0.610 120.794 120.200 -0.026 0.000 2.422 463 E HA -0.045 4.481 4.350 -0.047 -0.204 0.260 463 E C 0.176 176.742 176.600 -0.056 0.000 1.108 463 E CA 0.903 57.275 56.400 -0.047 0.000 0.943 463 E CB 1.134 30.802 29.700 -0.055 0.000 0.961 463 E HN 0.253 8.601 8.360 -0.020 0.000 0.443 464 A N 2.198 124.987 122.820 -0.051 0.000 1.997 464 A HA -0.091 4.201 4.320 -0.046 0.000 0.212 464 A C -0.017 177.589 177.584 0.036 0.000 1.178 464 A CA 1.460 53.511 52.037 0.024 0.000 0.698 464 A CB 0.335 19.427 19.000 0.153 0.000 0.842 464 A HN 0.451 8.592 8.150 -0.042 -0.016 0.458 465 L N -7.046 114.091 121.223 -0.145 0.000 5.075 465 L HA -0.400 3.742 4.340 -0.366 -0.021 0.446 465 L C -0.952 175.455 176.870 -0.771 0.000 1.069 465 L CA 1.940 56.480 54.840 -0.499 0.000 0.993 465 L CB -1.458 40.157 42.059 -0.741 0.000 1.846 465 L HN -0.179 8.014 8.230 -0.096 -0.021 0.798 466 F N -4.846 115.219 119.950 0.192 0.000 2.662 466 F HA 0.212 4.798 4.527 0.099 0.000 0.312 466 F C -1.023 174.896 175.800 0.197 0.000 1.113 466 F CA -1.547 56.569 58.000 0.193 0.000 0.951 466 F CB 3.735 42.877 39.000 0.237 0.000 1.344 466 F HN -0.783 7.507 8.300 0.214 0.138 0.462 467 S N 2.005 117.906 115.700 0.335 0.000 2.512 467 S HA 0.194 4.835 4.470 0.045 -0.144 0.291 467 S C -1.429 173.196 174.600 0.041 0.000 1.151 467 S CA -0.623 57.644 58.200 0.112 0.000 1.120 467 S CB 0.468 63.720 63.200 0.087 0.000 1.029 467 S HN 0.135 8.679 8.310 0.389 0.000 0.485 468 Y N 6.885 126.897 120.300 -0.481 0.000 2.436 468 Y HA -0.105 4.270 4.550 -0.291 0.000 0.336 468 Y C -0.668 174.988 175.900 -0.406 0.000 1.049 468 Y CA -2.066 55.672 58.100 -0.602 0.000 1.294 468 Y CB 1.130 38.767 38.460 -1.372 0.000 1.179 468 Y HN 0.063 7.991 8.280 -0.586 0.000 0.520 469 E N 7.090 127.278 120.200 -0.020 0.000 2.438 469 E HA -0.133 4.242 4.350 -0.175 -0.130 0.192 469 E C -1.133 175.238 176.600 -0.382 0.000 1.110 469 E CA -0.538 55.765 56.400 -0.161 0.000 0.893 469 E CB -0.725 28.967 29.700 -0.014 0.000 0.990 469 E HN 0.340 8.865 8.360 0.275 0.000 0.490 470 A N 1.892 124.068 122.820 -1.073 0.000 2.547 470 A HA -0.264 3.582 4.320 -0.790 0.000 0.269 470 A C 0.209 177.552 177.584 -0.403 0.000 1.041 470 A CA 1.396 52.810 52.037 -1.038 0.000 0.855 470 A CB -0.214 17.907 19.000 -1.466 0.000 0.934 470 A HN -0.130 6.885 8.150 -1.673 0.131 0.521 471 T N -0.436 113.993 114.554 -0.209 0.000 3.033 471 T HA -0.106 4.172 4.350 -0.120 0.000 0.248 471 T C 0.763 175.419 174.700 -0.073 0.000 1.040 471 T CA 0.569 62.601 62.100 -0.113 0.000 1.133 471 T CB 0.862 69.691 68.868 -0.065 0.000 0.895 471 T HN 0.140 8.281 8.240 -0.166 0.000 0.465 472 Q N 2.466 122.236 119.800 -0.051 0.000 2.730 472 Q HA -0.079 4.249 4.340 -0.020 0.000 0.255 472 Q C -1.648 174.338 176.000 -0.023 0.000 1.155 472 Q CA -0.405 55.383 55.803 -0.024 0.000 1.035 472 Q CB -1.315 27.420 28.738 -0.004 0.000 1.335 472 Q HN -0.118 8.122 8.270 -0.050 0.000 0.556 473 P HA -0.156 4.261 4.420 -0.006 0.000 0.208 473 P C 0.727 178.034 177.300 0.011 0.000 1.203 473 P CA 1.845 64.942 63.100 -0.005 0.000 0.920 473 P CB 0.108 31.803 31.700 -0.007 0.000 0.769 474 E N -3.155 117.051 120.200 0.008 0.000 2.097 474 E HA -0.334 4.036 4.350 0.033 0.000 0.196 474 E C -0.186 176.466 176.600 0.086 0.000 1.000 474 E CA 2.058 58.474 56.400 0.026 0.000 0.804 474 E CB -1.088 28.603 29.700 -0.016 0.000 0.740 474 E HN 0.102 8.458 8.360 -0.007 0.000 0.454 475 D N 0.938 121.392 120.400 0.090 0.000 2.426 475 D HA -0.112 4.896 4.640 0.369 -0.146 0.261 475 D C -0.208 176.177 176.300 0.141 0.000 1.245 475 D CA 0.954 55.071 54.000 0.195 0.000 0.917 475 D CB -0.621 40.259 40.800 0.133 0.000 1.123 475 D HN -0.115 8.272 8.370 0.042 0.008 0.508 476 L N 6.154 127.567 121.223 0.316 0.000 2.361 476 L HA 0.153 4.594 4.340 0.168 0.000 0.278 476 L C -1.040 175.993 176.870 0.272 0.000 1.113 476 L CA -0.268 54.751 54.840 0.298 0.000 0.849 476 L CB 0.746 43.065 42.059 0.433 0.000 1.155 476 L HN 0.664 9.096 8.230 0.482 0.088 0.452 477 E N 6.403 126.627 120.200 0.040 0.000 2.283 477 E HA 0.034 4.069 4.350 -0.526 0.000 0.278 477 E C -1.048 175.589 176.600 0.063 0.000 1.027 477 E CA -0.172 56.123 56.400 -0.174 0.000 0.843 477 E CB 1.237 30.807 29.700 -0.216 0.000 1.062 477 E HN 0.122 8.501 8.360 0.032 0.000 0.401 478 F N -0.245 119.649 119.950 -0.094 0.000 2.645 478 F HA 0.475 4.957 4.527 -0.075 0.000 0.310 478 F C -2.321 173.479 175.800 -0.000 0.000 1.102 478 F CA -2.580 55.375 58.000 -0.075 0.000 0.952 478 F CB 1.876 40.773 39.000 -0.172 0.000 1.326 478 F HN -0.595 7.173 8.300 -0.887 0.000 0.456 479 Q N -1.055 118.828 119.800 0.139 0.000 2.185 479 Q HA 0.120 4.487 4.340 0.045 0.000 0.225 479 Q C -0.355 175.736 176.000 0.151 0.000 0.983 479 Q CA -1.200 54.657 55.803 0.090 0.000 0.950 479 Q CB 2.257 31.030 28.738 0.057 0.000 1.176 479 Q HN -0.053 8.315 8.270 0.163 0.000 0.510 480 E N 0.425 120.692 120.200 0.112 0.000 2.398 480 E HA -0.147 4.444 4.350 0.136 -0.159 0.263 480 E C 0.058 176.676 176.600 0.031 0.000 1.046 480 E CA 0.527 56.981 56.400 0.090 0.000 0.908 480 E CB 0.454 30.195 29.700 0.069 0.000 0.963 480 E HN -0.172 8.239 8.360 0.086 0.000 0.431 481 G N 2.040 110.823 108.800 -0.030 0.000 2.395 481 G HA2 -0.447 3.508 3.960 -0.080 0.000 0.292 481 G HA3 -0.447 3.482 3.960 -0.052 0.000 0.292 481 G C -1.255 173.637 174.900 -0.014 0.000 0.953 481 G CA 0.875 45.947 45.100 -0.047 0.000 1.207 481 G HN 0.455 8.685 8.290 -0.083 0.010 0.503 482 D N -1.536 118.867 120.400 0.005 0.000 2.269 482 D HA 0.083 4.724 4.640 0.001 0.000 0.244 482 D C -0.209 176.072 176.300 -0.032 0.000 0.992 482 D CA -2.043 51.959 54.000 0.002 0.000 0.894 482 D CB 2.927 43.750 40.800 0.039 0.000 1.248 482 D HN -0.686 7.755 8.370 0.021 -0.059 0.468 483 I N 2.633 123.187 120.570 -0.028 0.000 2.227 483 I HA 0.015 4.163 4.170 -0.037 0.000 0.297 483 I C -0.389 175.700 176.117 -0.047 0.000 1.173 483 I CA -1.835 59.445 61.300 -0.033 0.000 1.356 483 I CB -2.059 35.931 38.000 -0.017 0.000 1.485 483 I HN 0.194 8.394 8.210 -0.016 0.000 0.604 484 I N 3.904 124.417 120.570 -0.095 0.000 2.720 484 I HA -0.089 4.017 4.170 -0.107 0.000 0.287 484 I C -0.625 175.482 176.117 -0.018 0.000 1.090 484 I CA -0.500 60.724 61.300 -0.127 0.000 1.384 484 I CB 1.601 39.364 38.000 -0.394 0.000 1.420 484 I HN -0.604 7.538 8.210 -0.113 0.000 0.575 485 L N 6.793 128.033 121.223 0.027 0.000 2.287 485 L HA 0.360 4.727 4.340 0.045 0.000 0.280 485 L C -1.726 175.213 176.870 0.116 0.000 1.055 485 L CA -1.352 53.524 54.840 0.059 0.000 0.863 485 L CB -0.318 41.766 42.059 0.043 0.000 1.245 485 L HN 0.310 8.549 8.230 0.015 0.000 0.432 486 V N 6.471 126.460 119.914 0.125 0.000 2.529 486 V HA -0.152 4.178 4.120 0.160 -0.114 0.292 486 V C 0.581 176.701 176.094 0.043 0.000 1.028 486 V CA 1.325 63.689 62.300 0.108 0.000 1.074 486 V CB -0.687 31.176 31.823 0.067 0.000 0.958 486 V HN 0.221 8.470 8.190 0.099 0.000 0.481 487 L N 6.820 128.055 121.223 0.020 0.000 2.416 487 L HA -0.064 4.287 4.340 0.020 0.000 0.216 487 L C -0.225 176.640 176.870 -0.009 0.000 1.098 487 L CA 0.684 55.530 54.840 0.011 0.000 0.840 487 L CB 0.581 42.650 42.059 0.017 0.000 0.981 487 L HN 0.716 8.847 8.230 0.007 0.103 0.462 488 S N -5.878 109.802 115.700 -0.034 0.000 2.621 488 S HA -0.024 4.433 4.470 -0.021 0.000 0.271 488 S C -2.124 172.442 174.600 -0.056 0.000 1.131 488 S CA -0.236 57.945 58.200 -0.033 0.000 0.962 488 S CB 0.612 63.799 63.200 -0.021 0.000 1.199 488 S HN -0.812 7.463 8.310 -0.058 0.000 0.474 489 K N 1.118 121.496 120.400 -0.036 0.000 2.274 489 K HA 0.194 4.481 4.320 -0.054 0.000 0.262 489 K C -1.289 175.303 176.600 -0.014 0.000 0.961 489 K CA -0.818 55.450 56.287 -0.031 0.000 0.833 489 K CB 0.771 33.262 32.500 -0.014 0.000 1.102 489 K HN 0.138 8.374 8.250 -0.023 0.000 0.436 490 V N 7.895 127.810 119.914 0.001 0.000 2.599 490 V HA 0.072 4.195 4.120 0.006 0.000 0.237 490 V C -0.303 175.821 176.094 0.050 0.000 1.081 490 V CA 1.460 63.775 62.300 0.024 0.000 1.107 490 V CB 1.132 32.978 31.823 0.038 0.000 0.808 490 V HN 0.332 8.434 8.190 -0.005 0.085 0.486 491 N N -1.773 116.990 118.700 0.104 0.000 3.387 491 N HA 0.104 4.884 4.740 0.067 0.000 0.322 491 N C 0.113 175.694 175.510 0.118 0.000 1.588 491 N CA -0.934 52.182 53.050 0.111 0.000 0.778 491 N CB 0.715 39.282 38.487 0.133 0.000 1.883 491 N HN -0.273 8.066 8.380 0.140 0.125 0.628 492 E N -1.489 118.781 120.200 0.117 0.000 2.171 492 E HA -0.282 4.103 4.350 0.060 0.000 0.197 492 E C -0.124 176.527 176.600 0.084 0.000 0.997 492 E CA 2.623 59.076 56.400 0.089 0.000 0.810 492 E CB 0.104 29.854 29.700 0.083 0.000 0.738 492 E HN 0.408 8.837 8.360 0.116 0.000 0.467 493 E N -3.922 116.364 120.200 0.142 0.000 3.843 493 E HA 0.201 4.527 4.350 -0.040 0.000 0.189 493 E C -1.829 174.634 176.600 -0.228 0.000 1.013 493 E CA -0.999 55.390 56.400 -0.017 0.000 1.395 493 E CB 0.119 29.789 29.700 -0.051 0.000 1.136 493 E HN 0.048 8.887 8.360 0.273 -0.315 0.444 494 W N -3.152 118.136 121.300 -0.021 0.000 3.153 494 W HA 0.235 5.024 4.660 -0.074 -0.173 0.316 494 W C -2.032 174.394 176.519 -0.155 0.000 1.255 494 W CA -0.271 57.030 57.345 -0.072 0.000 1.192 494 W CB 3.595 33.032 29.460 -0.038 0.000 1.400 494 W HN -0.834 7.418 8.180 0.157 0.022 0.568 495 L N -5.710 115.504 121.223 -0.015 0.000 2.892 495 L HA 0.527 4.954 4.340 -0.061 -0.124 0.269 495 L C -2.374 174.352 176.870 -0.241 0.000 1.058 495 L CA -1.220 53.514 54.840 -0.176 0.000 0.923 495 L CB 2.874 44.749 42.059 -0.307 0.000 1.518 495 L HN 0.491 8.731 8.230 0.017 0.000 0.402 496 E N 0.430 120.525 120.200 -0.176 0.000 2.290 496 E HA 0.054 4.376 4.350 -0.047 0.000 0.277 496 E C -0.500 176.036 176.600 -0.105 0.000 1.035 496 E CA -0.337 56.005 56.400 -0.095 0.000 0.873 496 E CB 1.222 30.901 29.700 -0.035 0.000 1.029 496 E HN -0.071 8.205 8.360 -0.141 0.000 0.419 497 G N 4.755 113.586 108.800 0.050 0.000 2.478 497 G HA2 0.380 4.590 3.960 0.416 0.000 0.317 497 G HA3 0.380 4.733 3.960 0.655 0.000 0.317 497 G C -2.756 172.282 174.900 0.229 0.000 1.259 497 G CA -0.834 44.468 45.100 0.337 0.000 0.933 497 G HN 1.076 9.296 8.290 0.077 0.116 0.478 498 E N 6.303 126.613 120.200 0.184 0.000 2.373 498 E HA 0.744 5.381 4.350 0.104 -0.224 0.251 498 E C -1.789 174.859 176.600 0.079 0.000 0.923 498 E CA -1.066 55.398 56.400 0.107 0.000 0.798 498 E CB 3.605 33.349 29.700 0.073 0.000 1.303 498 E HN -0.312 8.176 8.360 0.215 0.000 0.412 499 S N 4.960 120.699 115.700 0.066 0.000 2.707 499 S HA 0.157 4.644 4.470 0.029 0.000 0.312 499 S C -0.612 174.008 174.600 0.033 0.000 1.116 499 S CA -1.013 57.209 58.200 0.036 0.000 1.078 499 S CB 0.595 63.804 63.200 0.015 0.000 0.997 499 S HN 0.203 8.561 8.310 0.079 0.000 0.477 500 K N 5.132 125.547 120.400 0.026 0.000 6.228 500 K HA -0.236 4.095 4.320 0.018 0.000 0.581 500 K C -0.404 176.209 176.600 0.023 0.000 1.437 500 K CA 0.174 56.474 56.287 0.021 0.000 1.549 500 K CB -1.194 31.317 32.500 0.019 0.000 1.807 500 K HN 0.753 9.017 8.250 0.023 0.000 0.358 501 G N -1.123 107.690 108.800 0.021 0.000 2.467 501 G HA2 -0.409 3.563 3.960 0.020 0.000 0.302 501 G HA3 -0.409 3.561 3.960 0.016 0.000 0.302 501 G C -1.088 173.826 174.900 0.024 0.000 0.930 501 G CA 1.025 46.137 45.100 0.020 0.000 1.008 501 G HN 0.441 8.743 8.290 0.020 0.000 0.512 502 K N -1.041 119.378 120.400 0.032 0.000 2.581 502 K HA 0.259 4.598 4.320 0.032 0.000 0.249 502 K C -1.899 174.733 176.600 0.054 0.000 0.966 502 K CA -0.714 55.596 56.287 0.038 0.000 0.811 502 K CB 4.013 36.536 32.500 0.038 0.000 1.223 502 K HN -0.717 7.650 8.250 0.035 -0.096 0.438 503 V N 3.337 123.282 119.914 0.052 0.000 2.435 503 V HA 0.578 4.877 4.120 0.078 -0.132 0.290 503 V C -0.377 175.763 176.094 0.076 0.000 1.030 503 V CA -0.840 61.498 62.300 0.063 0.000 0.881 503 V CB 2.085 33.935 31.823 0.045 0.000 0.983 503 V HN 0.352 8.567 8.190 0.041 0.000 0.445 504 G N 6.144 115.011 108.800 0.112 0.000 2.677 504 G HA2 0.795 4.807 3.960 0.094 0.000 0.283 504 G HA3 0.795 4.887 3.960 0.159 -0.036 0.283 504 G C -3.030 171.977 174.900 0.179 0.000 1.221 504 G CA 0.206 45.387 45.100 0.136 0.000 0.851 504 G HN 0.842 9.093 8.290 0.126 0.114 0.504 505 I N -5.634 115.096 120.570 0.268 0.000 3.093 505 I HA 0.841 5.279 4.170 0.152 -0.178 0.308 505 I C -2.608 173.870 176.117 0.603 0.000 1.303 505 I CA -1.534 59.938 61.300 0.286 0.000 0.975 505 I CB 4.417 42.525 38.000 0.181 0.000 1.286 505 I HN 0.783 9.171 8.210 0.288 -0.005 0.459 506 F N -5.197 115.017 119.950 0.440 0.000 2.719 506 F HA 0.642 5.529 4.527 0.600 0.000 0.309 506 F C -3.360 172.412 175.800 -0.046 0.000 1.138 506 F CA -2.208 56.002 58.000 0.349 0.000 0.943 506 F CB 1.034 40.185 39.000 0.252 0.000 1.304 506 F HN 0.286 8.479 8.300 -0.178 0.000 0.445 507 P HA 0.234 4.283 4.420 -0.757 -0.084 0.282 507 P C 0.227 177.531 177.300 0.006 0.000 1.262 507 P CA -0.874 61.861 63.100 -0.607 0.000 0.773 507 P CB 0.770 31.941 31.700 -0.881 0.000 0.879 508 K N 6.664 127.036 120.400 -0.046 0.000 2.063 508 K HA -0.390 4.024 4.320 0.156 0.000 0.208 508 K C 1.202 177.896 176.600 0.157 0.000 1.048 508 K CA 3.679 60.013 56.287 0.078 0.000 0.928 508 K CB -0.310 32.193 32.500 0.005 0.000 0.713 508 K HN 0.569 8.728 8.250 -0.151 0.000 0.442 509 V N -1.318 118.658 119.914 0.104 0.000 2.428 509 V HA -0.344 3.811 4.120 0.058 0.000 0.255 509 V C 1.147 177.348 176.094 0.179 0.000 1.080 509 V CA 3.336 65.690 62.300 0.091 0.000 1.083 509 V CB -0.828 30.996 31.823 0.002 0.000 0.665 509 V HN -0.056 8.140 8.190 0.025 0.009 0.461 510 F N -2.763 117.288 119.950 0.169 0.000 2.094 510 F HA -0.233 4.675 4.527 0.636 0.000 0.291 510 F C 1.406 177.397 175.800 0.319 0.000 1.109 510 F CA 3.679 61.927 58.000 0.413 0.000 1.221 510 F CB 0.527 39.807 39.000 0.467 0.000 1.014 510 F HN -0.467 8.027 8.300 0.576 0.152 0.473 511 V N -7.414 112.729 119.914 0.382 0.000 2.591 511 V HA -0.205 4.015 4.120 0.089 -0.047 0.249 511 V C -0.375 175.775 176.094 0.094 0.000 1.053 511 V CA 0.833 63.223 62.300 0.150 0.000 1.068 511 V CB 1.069 32.950 31.823 0.097 0.000 0.689 511 V HN -0.768 7.695 8.190 0.456 0.000 0.462 512 E N -1.858 118.414 120.200 0.121 0.000 3.647 512 E HA -0.525 3.864 4.350 0.066 0.000 0.326 512 E C -0.849 175.772 176.600 0.035 0.000 1.559 512 E CA 1.215 57.654 56.400 0.065 0.000 2.118 512 E CB -1.261 28.468 29.700 0.048 0.000 1.903 512 E HN -0.002 8.340 8.360 0.176 0.123 0.435 513 D N -1.197 119.211 120.400 0.013 0.000 3.841 513 D HA -0.269 4.369 4.640 -0.004 0.000 0.276 513 D C -1.902 174.404 176.300 0.010 0.000 2.088 513 D CA 1.688 55.690 54.000 0.003 0.000 1.152 513 D CB 0.136 40.931 40.800 -0.008 0.000 0.944 513 D HN 0.102 8.478 8.370 0.011 0.000 1.144 514 S N -2.398 113.305 115.700 0.005 0.000 2.325 514 S HA 0.214 4.692 4.470 0.013 0.000 0.228 514 S C -2.028 172.574 174.600 0.004 0.000 0.942 514 S CA 0.266 58.471 58.200 0.007 0.000 1.070 514 S CB 1.357 64.561 63.200 0.006 0.000 1.232 514 S HN -0.016 8.294 8.310 -0.000 0.000 0.405 515 A N 6.519 129.342 122.820 0.006 0.000 2.293 515 A HA 0.476 4.797 4.320 0.001 0.000 0.312 515 A C -1.447 176.141 177.584 0.006 0.000 1.309 515 A CA -0.699 51.341 52.037 0.004 0.000 0.839 515 A CB 1.605 20.605 19.000 0.001 0.000 1.155 515 A HN 0.726 8.793 8.150 0.011 0.089 0.501 516 T N 0.000 114.557 114.554 0.005 0.000 0.000 516 T HA 0.000 4.354 4.350 0.007 0.000 0.000 516 T CA 0.000 62.103 62.100 0.005 0.000 0.000 516 T CB 0.000 68.871 68.868 0.004 0.000 0.000 516 T HN 0.000 8.242 8.240 0.003 0.000 0.000