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 2kom_1_A DATA FIRST_RESID 449 DATA SEQUENCE GSYNTKKIGK RLNIQLKKGT EGLGFSITSR DVTIGGSAPI YVKNILPRGA DATA SEQUENCE AIQDGRLKAG DRLIEVNGVD LVGKSQEEVV SLLRSTKMEG TVSLLVFRQE DATA SEQUENCE D 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 449 G HA2 0.000 nan 3.960 nan 0.000 0.244 449 G HA3 0.000 4.063 3.960 0.171 0.000 0.244 449 G C 0.000 174.872 174.900 -0.046 0.000 0.946 449 G CA 0.000 45.147 45.100 0.078 0.000 0.502 450 S N 1.218 116.736 115.700 -0.303 0.000 2.485 450 S HA 0.173 4.585 4.470 -0.097 0.000 0.312 450 S C -1.150 173.166 174.600 -0.473 0.000 1.102 450 S CA 0.243 58.286 58.200 -0.261 0.000 1.066 450 S CB -0.449 62.635 63.200 -0.192 0.000 1.102 450 S HN 0.038 8.139 8.310 -0.348 0.000 0.519 451 Y N 4.994 125.297 120.300 0.006 0.000 2.376 451 Y HA 0.053 4.607 4.550 0.007 0.000 0.326 451 Y C -0.988 174.917 175.900 0.010 0.000 0.970 451 Y CA -0.318 57.787 58.100 0.008 0.000 1.248 451 Y CB 0.811 39.276 38.460 0.009 0.000 1.117 451 Y HN -0.280 8.065 8.280 0.109 0.000 0.476 452 N N 5.125 123.888 118.700 0.104 0.000 2.533 452 N HA 0.163 4.951 4.740 0.080 0.000 0.289 452 N C -1.178 174.366 175.510 0.058 0.000 1.103 452 N CA 0.985 54.076 53.050 0.068 0.000 0.877 452 N CB 1.507 40.012 38.487 0.030 0.000 1.419 452 N HN 0.261 8.684 8.380 0.072 0.000 0.517 453 T N 3.652 118.243 114.554 0.062 0.000 3.168 453 T HA -0.011 4.364 4.350 0.041 0.000 0.261 453 T C -0.873 173.854 174.700 0.045 0.000 0.931 453 T CA 0.254 62.385 62.100 0.051 0.000 0.949 453 T CB 0.444 69.348 68.868 0.060 0.000 1.229 453 T HN 0.066 8.347 8.240 0.069 0.000 0.504 454 K N 1.751 122.180 120.400 0.049 0.000 5.910 454 K HA -0.226 4.121 4.320 0.045 0.000 0.496 454 K C -1.381 175.246 176.600 0.046 0.000 1.222 454 K CA 0.523 56.836 56.287 0.043 0.000 1.422 454 K CB -0.599 31.920 32.500 0.032 0.000 1.780 454 K HN -0.088 8.197 8.250 0.057 0.000 0.384 455 K N 1.342 121.778 120.400 0.060 0.000 2.164 455 K HA 0.205 4.563 4.320 0.063 0.000 0.258 455 K C -0.329 176.312 176.600 0.069 0.000 0.951 455 K CA -0.983 55.348 56.287 0.074 0.000 0.844 455 K CB 1.618 34.181 32.500 0.105 0.000 1.099 455 K HN 0.034 8.322 8.250 0.064 0.000 0.435 456 I N 3.363 123.969 120.570 0.061 0.000 2.278 456 I HA 0.037 4.213 4.170 0.010 0.000 0.300 456 I C -0.135 175.993 176.117 0.017 0.000 1.174 456 I CA -1.101 60.216 61.300 0.028 0.000 1.347 456 I CB -2.349 35.661 38.000 0.017 0.000 1.473 456 I HN 0.437 8.687 8.210 0.066 0.000 0.595 457 G N 5.483 114.266 108.800 -0.029 0.000 2.308 457 G HA2 0.124 3.974 3.960 -0.397 0.000 0.288 457 G HA3 0.124 3.962 3.960 -0.204 0.000 0.288 457 G C -2.659 172.160 174.900 -0.134 0.000 1.722 457 G CA 0.273 45.232 45.100 -0.235 0.000 0.924 457 G HN -0.366 7.895 8.290 -0.007 0.025 0.732 458 K N 0.932 121.139 120.400 -0.320 0.000 2.482 458 K HA 0.438 4.810 4.320 0.087 0.000 0.257 458 K C -1.404 175.184 176.600 -0.020 0.000 0.969 458 K CA -1.580 54.670 56.287 -0.063 0.000 0.842 458 K CB 3.440 35.906 32.500 -0.057 0.000 1.359 458 K HN 0.024 7.918 8.250 -0.592 0.000 0.441 459 R N 0.035 120.604 120.500 0.114 0.000 2.540 459 R HA 0.867 5.527 4.340 0.161 -0.223 0.287 459 R C -0.605 175.719 176.300 0.039 0.000 0.980 459 R CA -1.038 55.139 56.100 0.128 0.000 0.966 459 R CB 2.056 32.446 30.300 0.150 0.000 1.106 459 R HN 0.191 8.526 8.270 0.108 0.000 0.480 460 L N 3.639 124.876 121.223 0.023 0.000 2.356 460 L HA 0.334 4.669 4.340 -0.007 0.000 0.277 460 L C -1.642 175.223 176.870 -0.007 0.000 0.996 460 L CA -2.126 52.711 54.840 -0.006 0.000 0.822 460 L CB 1.683 43.725 42.059 -0.028 0.000 1.256 460 L HN 1.080 9.222 8.230 0.042 0.112 0.413 461 N N 3.865 122.559 118.700 -0.010 0.000 2.414 461 N HA 0.387 5.293 4.740 -0.012 -0.173 0.256 461 N C -0.665 174.831 175.510 -0.023 0.000 1.029 461 N CA -0.826 52.216 53.050 -0.013 0.000 0.948 461 N CB 0.342 38.825 38.487 -0.007 0.000 1.102 461 N HN 0.353 8.728 8.380 -0.008 0.000 0.496 462 I N 5.039 125.589 120.570 -0.035 0.000 2.418 462 I HA 0.164 4.310 4.170 -0.040 0.000 0.287 462 I C -1.551 174.542 176.117 -0.040 0.000 1.008 462 I CA -0.739 60.531 61.300 -0.049 0.000 1.104 462 I CB 2.679 40.625 38.000 -0.089 0.000 1.264 462 I HN 1.091 9.169 8.210 -0.034 0.112 0.438 463 Q N 6.866 126.652 119.800 -0.024 0.000 2.271 463 Q HA 0.910 5.530 4.340 -0.001 -0.280 0.258 463 Q C -0.935 175.063 176.000 -0.003 0.000 0.936 463 Q CA -1.332 54.467 55.803 -0.006 0.000 0.909 463 Q CB 2.148 30.889 28.738 0.004 0.000 1.253 463 Q HN 0.503 8.759 8.270 -0.022 0.000 0.440 464 L N 3.699 124.933 121.223 0.018 0.000 2.365 464 L HA 0.655 5.188 4.340 0.019 -0.181 0.273 464 L C -1.506 175.402 176.870 0.063 0.000 1.000 464 L CA -1.465 53.398 54.840 0.038 0.000 0.819 464 L CB 3.401 45.493 42.059 0.055 0.000 1.284 464 L HN 0.908 9.159 8.230 0.034 0.000 0.418 465 K N 1.043 121.474 120.400 0.052 0.000 2.213 465 K HA 0.695 5.256 4.320 0.048 -0.212 0.270 465 K C -0.654 175.978 176.600 0.053 0.000 1.002 465 K CA -2.228 54.087 56.287 0.047 0.000 0.868 465 K CB 1.578 34.096 32.500 0.030 0.000 1.093 465 K HN 0.682 9.317 8.250 0.042 -0.359 0.454 466 K N 5.757 126.187 120.400 0.050 0.000 2.437 466 K HA -0.253 4.097 4.320 0.051 0.000 0.277 466 K C -0.682 175.935 176.600 0.029 0.000 1.073 466 K CA 1.037 57.348 56.287 0.040 0.000 1.105 466 K CB 0.117 32.633 32.500 0.026 0.000 0.881 466 K HN 0.360 8.529 8.250 0.047 0.109 0.475 467 G N 4.716 113.534 108.800 0.030 0.000 3.022 467 G HA2 0.245 4.217 3.960 0.019 0.000 0.157 467 G HA3 0.245 4.220 3.960 0.025 0.000 0.157 467 G C 0.562 175.470 174.900 0.014 0.000 1.468 467 G CA -0.468 44.645 45.100 0.022 0.000 1.058 467 G HN -0.031 8.283 8.290 0.039 0.000 0.581 468 T N 2.229 116.790 114.554 0.012 0.000 2.737 468 T HA -0.160 4.193 4.350 0.005 0.000 0.265 468 T C 1.023 175.725 174.700 0.003 0.000 1.038 468 T CA 3.187 65.291 62.100 0.007 0.000 1.144 468 T CB 0.105 68.977 68.868 0.006 0.000 0.866 468 T HN 0.264 8.512 8.240 0.014 0.000 0.434 469 E N 1.419 121.622 120.200 0.005 0.000 3.351 469 E HA 0.299 4.642 4.350 -0.011 0.000 0.220 469 E C 0.101 176.702 176.600 0.003 0.000 1.150 469 E CA -1.444 54.954 56.400 -0.002 0.000 1.359 469 E CB -0.380 29.319 29.700 -0.001 0.000 1.365 469 E HN 0.045 8.412 8.360 0.012 0.000 0.434 470 G N 0.330 109.134 108.800 0.006 0.000 2.631 470 G HA2 -0.309 3.715 3.960 0.048 0.000 0.219 470 G HA3 -0.309 3.666 3.960 0.025 0.000 0.219 470 G C -0.272 174.646 174.900 0.030 0.000 1.214 470 G CA 1.785 46.901 45.100 0.028 0.000 0.785 470 G HN -0.156 8.077 8.290 0.001 0.058 0.596 471 L N 1.739 122.924 121.223 -0.065 0.000 2.387 471 L HA 0.118 4.410 4.340 -0.081 0.000 0.267 471 L C -0.759 175.947 176.870 -0.274 0.000 1.197 471 L CA -1.256 53.432 54.840 -0.253 0.000 1.070 471 L CB -1.704 40.080 42.059 -0.459 0.000 1.349 471 L HN -0.244 7.941 8.230 -0.074 0.000 0.422 472 G N 0.541 109.328 108.800 -0.023 0.000 3.782 472 G HA2 0.051 3.995 3.960 -0.027 0.000 0.288 472 G HA3 0.051 4.065 3.960 0.089 0.000 0.288 472 G C -1.948 173.051 174.900 0.166 0.000 1.300 472 G CA -0.680 44.447 45.100 0.044 0.000 1.261 472 G HN 0.289 8.621 8.290 0.138 0.041 0.591 473 F N -4.119 115.838 119.950 0.012 0.000 2.578 473 F HA 1.113 5.889 4.527 0.017 -0.239 0.311 473 F C -2.643 173.168 175.800 0.018 0.000 1.094 473 F CA -3.620 54.390 58.000 0.016 0.000 0.923 473 F CB 3.373 42.384 39.000 0.018 0.000 1.230 473 F HN -0.713 7.189 8.300 -0.477 0.112 0.450 474 S N -0.173 115.606 115.700 0.131 0.000 2.570 474 S HA 0.512 4.962 4.470 -0.033 0.000 0.286 474 S C -1.531 173.139 174.600 0.117 0.000 1.099 474 S CA -1.776 56.453 58.200 0.049 0.000 0.913 474 S CB 3.383 66.590 63.200 0.012 0.000 1.085 474 S HN 0.426 8.854 8.310 0.196 0.000 0.480 475 I N -2.466 118.157 120.570 0.088 0.000 2.822 475 I HA 1.081 5.520 4.170 0.141 -0.184 0.312 475 I C -0.763 175.404 176.117 0.083 0.000 1.011 475 I CA -2.808 58.555 61.300 0.105 0.000 1.105 475 I CB 4.060 42.113 38.000 0.090 0.000 1.291 475 I HN 0.263 8.499 8.210 0.045 0.000 0.474 476 T N 0.649 115.266 114.554 0.105 0.000 2.868 476 T HA 0.391 4.781 4.350 0.068 0.000 0.306 476 T C -2.386 172.383 174.700 0.115 0.000 1.224 476 T CA -1.503 60.656 62.100 0.099 0.000 1.012 476 T CB 1.810 70.743 68.868 0.107 0.000 1.221 476 T HN 0.822 9.143 8.240 0.136 0.000 0.499 477 S N 3.184 118.939 115.700 0.091 0.000 2.571 477 S HA 0.746 5.407 4.470 0.132 -0.112 0.284 477 S C -0.712 173.947 174.600 0.098 0.000 1.128 477 S CA -1.193 57.060 58.200 0.088 0.000 0.970 477 S CB 3.130 66.342 63.200 0.020 0.000 1.039 477 S HN 0.210 8.563 8.310 0.071 0.000 0.485 478 R N 4.091 124.675 120.500 0.139 0.000 2.081 478 R HA 0.321 4.703 4.340 0.071 0.000 0.158 478 R C -0.300 176.050 176.300 0.083 0.000 1.886 478 R CA -0.730 55.431 56.100 0.101 0.000 1.479 478 R CB 0.175 30.532 30.300 0.096 0.000 1.254 478 R HN 0.488 8.884 8.270 0.210 0.000 0.475 479 D N -1.260 119.203 120.400 0.106 0.000 2.645 479 D HA 0.231 4.904 4.640 0.055 0.000 0.228 479 D C -1.525 174.833 176.300 0.096 0.000 1.148 479 D CA -0.515 53.530 54.000 0.076 0.000 0.860 479 D CB 2.532 43.365 40.800 0.055 0.000 1.548 479 D HN -0.058 8.402 8.370 0.150 0.000 0.460 480 V N 0.326 120.276 119.914 0.060 0.000 2.435 480 V HA 0.206 4.378 4.120 0.086 0.000 0.290 480 V C -0.853 175.268 176.094 0.045 0.000 1.030 480 V CA -0.480 61.852 62.300 0.054 0.000 0.881 480 V CB 0.951 32.785 31.823 0.018 0.000 0.983 480 V HN 0.096 8.311 8.190 0.042 0.000 0.445 481 T N 7.476 122.061 114.554 0.052 0.000 2.807 481 T HA 0.232 4.599 4.350 0.028 0.000 0.279 481 T C -0.101 174.616 174.700 0.028 0.000 0.993 481 T CA -0.398 61.724 62.100 0.037 0.000 0.970 481 T CB 0.752 69.644 68.868 0.040 0.000 0.950 481 T HN 0.104 8.388 8.240 0.073 0.000 0.441 482 I N 4.543 125.123 120.570 0.016 0.000 7.634 482 I HA -0.343 3.831 4.170 0.006 0.000 0.126 482 I C -0.549 175.566 176.117 -0.002 0.000 1.842 482 I CA 0.173 61.478 61.300 0.008 0.000 2.040 482 I CB -0.492 37.514 38.000 0.010 0.000 3.684 482 I HN 0.401 8.621 8.210 0.016 0.000 0.170 483 G N 4.896 113.693 108.800 -0.005 0.000 2.255 483 G HA2 -0.042 3.909 3.960 -0.015 0.000 0.216 483 G HA3 -0.042 3.906 3.960 -0.020 0.000 0.216 483 G C -1.649 173.244 174.900 -0.010 0.000 1.307 483 G CA -0.512 44.580 45.100 -0.013 0.000 1.162 483 G HN 0.041 8.330 8.290 -0.001 0.000 0.494 484 G N -0.560 108.230 108.800 -0.016 0.000 1.930 484 G HA2 0.077 4.032 3.960 -0.008 0.000 0.286 484 G HA3 0.077 4.030 3.960 -0.011 0.000 0.286 484 G C -1.656 173.232 174.900 -0.020 0.000 2.113 484 G CA 0.064 45.157 45.100 -0.013 0.000 0.875 484 G HN -0.098 8.178 8.290 -0.024 0.000 0.543 485 S N 2.388 118.075 115.700 -0.022 0.000 2.140 485 S HA -0.026 4.429 4.470 -0.024 0.000 0.164 485 S C -1.433 173.146 174.600 -0.034 0.000 0.730 485 S CA 0.576 58.758 58.200 -0.030 0.000 1.748 485 S CB 0.928 64.104 63.200 -0.040 0.000 1.134 485 S HN 0.184 8.484 8.310 -0.017 0.000 0.485 486 A N 2.277 125.078 122.820 -0.032 0.000 2.406 486 A HA -0.134 4.177 4.320 -0.014 0.000 0.675 486 A C -3.150 174.381 177.584 -0.090 0.000 0.167 486 A CA -0.331 51.685 52.037 -0.034 0.000 0.098 486 A CB -1.164 17.826 19.000 -0.016 0.000 3.910 486 A HN -0.199 7.936 8.150 -0.025 0.000 0.539 487 P HA 0.194 4.457 4.420 -0.262 0.000 0.284 487 P C -1.834 175.194 177.300 -0.453 0.000 1.258 487 P CA -1.103 61.791 63.100 -0.343 0.000 0.824 487 P CB 0.996 32.395 31.700 -0.502 0.000 1.038 488 I N -0.478 119.840 120.570 -0.419 0.000 2.331 488 I HA 0.241 4.440 4.170 -0.172 -0.132 0.292 488 I C -0.731 175.174 176.117 -0.354 0.000 0.998 488 I CA -1.988 59.150 61.300 -0.270 0.000 1.267 488 I CB -0.541 37.389 38.000 -0.117 0.000 1.386 488 I HN 0.397 8.391 8.210 -0.360 0.000 0.476 489 Y N 6.049 126.377 120.300 0.047 0.000 2.509 489 Y HA 0.333 5.026 4.550 0.061 -0.106 0.341 489 Y C -0.348 175.591 175.900 0.065 0.000 1.038 489 Y CA -1.896 56.237 58.100 0.055 0.000 1.089 489 Y CB 3.457 41.946 38.460 0.048 0.000 1.241 489 Y HN 1.081 9.394 8.280 0.055 0.000 0.468 490 V N 1.917 121.983 119.914 0.253 0.000 2.427 490 V HA -0.124 4.226 4.120 0.193 -0.114 0.268 490 V C -0.458 175.728 176.094 0.154 0.000 1.046 490 V CA 1.502 63.913 62.300 0.184 0.000 0.970 490 V CB -0.257 31.646 31.823 0.134 0.000 1.001 490 V HN 0.726 9.086 8.190 0.283 0.000 0.476 491 K N 9.069 129.551 120.400 0.137 0.000 2.121 491 K HA -0.052 4.320 4.320 0.085 0.000 0.203 491 K C -0.510 176.137 176.600 0.077 0.000 1.041 491 K CA 0.451 56.796 56.287 0.096 0.000 0.969 491 K CB 0.945 33.496 32.500 0.085 0.000 0.799 491 K HN 0.830 9.058 8.250 0.149 0.112 0.456 492 N N -2.586 116.169 118.700 0.092 0.000 2.225 492 N HA 0.152 4.928 4.740 0.060 0.000 0.298 492 N C -2.146 173.430 175.510 0.109 0.000 1.076 492 N CA -0.343 52.754 53.050 0.078 0.000 0.792 492 N CB 2.790 41.311 38.487 0.057 0.000 1.498 492 N HN -0.532 7.916 8.380 0.113 0.000 0.474 493 I N 3.518 124.142 120.570 0.089 0.000 2.437 493 I HA 0.282 4.707 4.170 0.164 -0.157 0.279 493 I C -0.714 175.449 176.117 0.076 0.000 1.028 493 I CA -2.762 58.601 61.300 0.104 0.000 1.142 493 I CB 0.060 38.102 38.000 0.071 0.000 1.266 493 I HN 0.289 8.537 8.210 0.064 0.000 0.461 494 L N 8.260 129.532 121.223 0.083 0.000 2.513 494 L HA 0.077 4.442 4.340 0.042 0.000 0.272 494 L C 0.406 177.306 176.870 0.051 0.000 1.187 494 L CA -1.096 53.777 54.840 0.055 0.000 0.895 494 L CB -0.264 41.821 42.059 0.043 0.000 1.147 494 L HN 0.687 8.873 8.230 0.110 0.109 0.483 495 P HA 0.052 4.489 4.420 0.028 0.000 0.271 495 P C -1.261 176.055 177.300 0.026 0.000 1.535 495 P CA 0.643 63.760 63.100 0.028 0.000 0.820 495 P CB -1.219 30.493 31.700 0.020 0.000 1.606 496 R N -6.162 114.358 120.500 0.033 0.000 2.435 496 R HA 0.184 4.539 4.340 0.024 0.000 0.276 496 R C 0.091 176.412 176.300 0.036 0.000 0.866 496 R CA 0.061 56.178 56.100 0.028 0.000 1.085 496 R CB 0.941 31.253 30.300 0.021 0.000 1.751 496 R HN 0.072 8.223 8.270 0.042 0.144 0.463 497 G N -0.733 108.098 108.800 0.052 0.000 2.574 497 G HA2 0.375 4.375 3.960 0.047 0.000 0.248 497 G HA3 0.375 4.507 3.960 0.075 -0.127 0.248 497 G C -0.680 174.272 174.900 0.087 0.000 1.422 497 G CA -1.209 43.931 45.100 0.067 0.000 1.051 497 G HN -0.644 7.681 8.290 0.058 0.000 0.560 498 A N -0.050 122.845 122.820 0.125 0.000 1.972 498 A HA -0.173 4.195 4.320 0.081 0.000 0.219 498 A C 1.892 179.538 177.584 0.103 0.000 1.169 498 A CA 3.019 55.130 52.037 0.123 0.000 0.635 498 A CB -0.138 18.964 19.000 0.171 0.000 0.810 498 A HN 0.782 8.883 8.150 0.140 0.133 0.446 499 A N -1.357 121.548 122.820 0.142 0.000 1.883 499 A HA -0.338 3.950 4.320 -0.053 0.000 0.217 499 A C 1.549 179.143 177.584 0.016 0.000 1.186 499 A CA 3.110 55.169 52.037 0.037 0.000 0.624 499 A CB -0.959 18.082 19.000 0.068 0.000 0.822 499 A HN 0.244 8.518 8.150 0.243 0.022 0.444 500 I N -3.790 116.802 120.570 0.038 0.000 2.500 500 I HA -0.398 3.779 4.170 0.010 0.000 0.252 500 I C 1.523 177.651 176.117 0.019 0.000 1.142 500 I CA 1.634 62.948 61.300 0.022 0.000 1.451 500 I CB 0.063 38.080 38.000 0.027 0.000 1.093 500 I HN -0.674 7.574 8.210 0.064 0.000 0.430 501 Q N -0.716 119.101 119.800 0.029 0.000 2.061 501 Q HA -0.315 4.037 4.340 0.021 0.000 0.204 501 Q C 1.703 177.712 176.000 0.015 0.000 0.984 501 Q CA 2.707 58.525 55.803 0.024 0.000 0.846 501 Q CB -0.149 28.610 28.738 0.035 0.000 0.902 501 Q HN -0.230 7.979 8.270 0.043 0.087 0.421 502 D N -5.527 114.880 120.400 0.012 0.000 2.355 502 D HA 0.112 4.754 4.640 0.003 0.000 0.206 502 D C 0.230 176.526 176.300 -0.008 0.000 1.010 502 D CA 0.853 54.853 54.000 0.001 0.000 0.875 502 D CB 1.356 42.155 40.800 -0.002 0.000 0.966 502 D HN -0.242 8.138 8.370 0.017 0.000 0.512 503 G N -0.751 108.043 108.800 -0.010 0.000 2.246 503 G HA2 -0.375 3.631 3.960 -0.013 0.000 0.273 503 G HA3 -0.375 3.578 3.960 -0.011 0.000 0.273 503 G C -0.257 174.626 174.900 -0.029 0.000 1.055 503 G CA 0.831 45.921 45.100 -0.016 0.000 0.851 503 G HN -0.246 7.876 8.290 -0.004 0.166 0.500 504 R N -3.834 116.639 120.500 -0.044 0.000 2.250 504 R HA 0.088 4.401 4.340 -0.045 0.000 0.194 504 R C -1.239 175.013 176.300 -0.081 0.000 0.927 504 R CA 0.500 56.566 56.100 -0.057 0.000 1.052 504 R CB 1.498 31.763 30.300 -0.058 0.000 1.055 504 R HN -0.606 7.637 8.270 -0.046 0.000 0.537 505 L N -0.720 120.439 121.223 -0.108 0.000 2.334 505 L HA 0.136 4.396 4.340 -0.132 0.000 0.272 505 L C -2.426 174.390 176.870 -0.090 0.000 1.020 505 L CA -1.073 53.679 54.840 -0.146 0.000 0.812 505 L CB 2.008 43.884 42.059 -0.304 0.000 1.264 505 L HN -0.892 7.280 8.230 -0.097 0.000 0.439 506 K N 1.603 121.959 120.400 -0.073 0.000 2.499 506 K HA 0.178 4.486 4.320 -0.020 0.000 0.277 506 K C -2.266 174.327 176.600 -0.011 0.000 1.025 506 K CA -2.370 53.898 56.287 -0.032 0.000 0.900 506 K CB 2.350 34.833 32.500 -0.027 0.000 1.494 506 K HN -0.238 7.961 8.250 -0.085 0.000 0.442 507 A N -1.936 120.891 122.820 0.011 0.000 2.304 507 A HA 0.051 4.401 4.320 0.051 0.000 0.301 507 A C -0.698 176.897 177.584 0.019 0.000 1.132 507 A CA 0.031 52.087 52.037 0.032 0.000 0.819 507 A CB 1.027 20.051 19.000 0.040 0.000 1.094 507 A HN 0.087 8.242 8.150 0.008 0.000 0.492 508 G N 1.915 110.736 108.800 0.035 0.000 2.391 508 G HA2 -0.310 3.631 3.960 -0.031 0.000 0.204 508 G HA3 -0.310 3.642 3.960 -0.014 0.000 0.204 508 G C -0.951 173.980 174.900 0.052 0.000 1.012 508 G CA -0.114 44.989 45.100 0.005 0.000 0.651 508 G HN 0.550 8.880 8.290 0.067 0.000 0.494 509 D N 2.740 123.189 120.400 0.082 0.000 2.382 509 D HA -0.085 4.710 4.640 0.123 -0.081 0.240 509 D C -1.381 175.091 176.300 0.287 0.000 1.146 509 D CA 1.804 55.885 54.000 0.135 0.000 0.897 509 D CB 0.636 41.474 40.800 0.062 0.000 1.197 509 D HN -0.408 7.919 8.370 0.050 0.073 0.432 510 R N 1.475 122.196 120.500 0.368 0.000 2.254 510 R HA 0.176 4.837 4.340 0.371 -0.098 0.318 510 R C -1.274 175.112 176.300 0.143 0.000 1.031 510 R CA -0.165 56.125 56.100 0.316 0.000 0.905 510 R CB 1.398 31.876 30.300 0.298 0.000 1.050 510 R HN -0.189 8.297 8.270 0.360 0.000 0.456 511 L N 6.412 127.665 121.223 0.050 0.000 2.331 511 L HA 0.052 4.535 4.340 0.053 -0.112 0.278 511 L C -1.378 175.486 176.870 -0.010 0.000 1.106 511 L CA 0.418 55.278 54.840 0.033 0.000 0.824 511 L CB 1.340 43.426 42.059 0.044 0.000 1.142 511 L HN 0.457 8.593 8.230 0.010 0.100 0.443 512 I N 3.588 124.162 120.570 0.007 0.000 3.039 512 I HA 0.063 4.203 4.170 -0.051 0.000 0.270 512 I C -0.839 175.268 176.117 -0.017 0.000 1.150 512 I CA 0.440 61.729 61.300 -0.019 0.000 1.448 512 I CB 0.950 38.948 38.000 -0.003 0.000 1.197 512 I HN 1.112 9.230 8.210 0.028 0.109 0.450 513 E N -4.650 115.551 120.200 0.002 0.000 2.412 513 E HA 0.636 5.092 4.350 0.002 -0.105 0.279 513 E C -2.396 174.219 176.600 0.026 0.000 0.984 513 E CA -1.403 55.001 56.400 0.006 0.000 0.788 513 E CB 4.485 34.185 29.700 -0.000 0.000 1.277 513 E HN -0.640 7.727 8.360 0.011 0.000 0.455 514 V N 1.809 121.744 119.914 0.035 0.000 2.623 514 V HA 0.638 5.014 4.120 0.061 -0.219 0.304 514 V C -0.675 175.447 176.094 0.046 0.000 1.054 514 V CA -2.602 59.735 62.300 0.060 0.000 0.882 514 V CB 3.270 35.156 31.823 0.104 0.000 1.002 514 V HN -0.150 8.055 8.190 0.025 0.000 0.424 515 N N 8.378 127.107 118.700 0.048 0.000 2.863 515 N HA -0.412 4.351 4.740 0.038 0.000 0.245 515 N C -0.526 174.997 175.510 0.021 0.000 1.001 515 N CA 1.840 54.912 53.050 0.036 0.000 0.901 515 N CB 0.006 38.514 38.487 0.036 0.000 1.124 515 N HN 1.340 9.628 8.380 0.055 0.126 0.582 516 G N -5.173 103.636 108.800 0.016 0.000 2.184 516 G HA2 -0.326 3.870 3.960 0.005 0.000 0.206 516 G HA3 -0.326 3.638 3.960 0.006 0.000 0.206 516 G C -0.952 173.950 174.900 0.003 0.000 0.995 516 G CA -0.240 44.864 45.100 0.007 0.000 0.651 516 G HN 0.129 8.348 8.290 0.020 0.083 0.511 517 V N 1.950 121.868 119.914 0.006 0.000 2.472 517 V HA 0.111 4.229 4.120 -0.003 0.000 0.290 517 V C -0.984 175.108 176.094 -0.004 0.000 1.037 517 V CA -1.026 61.274 62.300 0.000 0.000 0.908 517 V CB 1.727 33.551 31.823 0.003 0.000 0.985 517 V HN -0.530 7.507 8.190 0.012 0.161 0.454 518 D N 5.629 126.022 120.400 -0.011 0.000 2.351 518 D HA -0.012 4.615 4.640 -0.021 0.000 0.251 518 D C -0.175 176.112 176.300 -0.022 0.000 1.137 518 D CA 1.289 55.278 54.000 -0.019 0.000 0.879 518 D CB 0.595 41.380 40.800 -0.024 0.000 1.181 518 D HN 0.101 8.465 8.370 -0.011 0.000 0.448 519 L N 2.783 123.988 121.223 -0.030 0.000 2.200 519 L HA 0.018 4.343 4.340 -0.026 0.000 0.200 519 L C 0.417 177.259 176.870 -0.047 0.000 1.072 519 L CA 1.819 56.638 54.840 -0.035 0.000 0.787 519 L CB 0.550 42.583 42.059 -0.044 0.000 0.957 519 L HN -0.156 8.054 8.230 -0.033 0.000 0.459 520 V N -0.978 118.901 119.914 -0.058 0.000 2.393 520 V HA -0.372 3.706 4.120 -0.070 0.000 0.257 520 V C 0.673 176.739 176.094 -0.047 0.000 1.040 520 V CA 2.129 64.390 62.300 -0.064 0.000 1.097 520 V CB -2.493 29.284 31.823 -0.078 0.000 1.101 520 V HN -0.202 7.952 8.190 -0.060 0.000 0.479 521 G N 6.953 115.728 108.800 -0.041 0.000 2.813 521 G HA2 -0.124 3.818 3.960 -0.029 0.000 0.194 521 G HA3 -0.124 3.819 3.960 -0.028 0.000 0.194 521 G C -1.790 173.095 174.900 -0.025 0.000 1.010 521 G CA -0.203 44.879 45.100 -0.030 0.000 0.771 521 G HN 0.149 8.412 8.290 -0.044 0.000 0.485 522 K N 0.170 120.554 120.400 -0.026 0.000 2.238 522 K HA 0.357 4.718 4.320 -0.018 -0.051 0.239 522 K C -1.208 175.379 176.600 -0.022 0.000 0.987 522 K CA -1.401 54.873 56.287 -0.021 0.000 0.857 522 K CB 2.905 35.395 32.500 -0.017 0.000 1.154 522 K HN -0.114 8.002 8.250 -0.031 0.114 0.439 523 S N -0.709 114.982 115.700 -0.016 0.000 2.672 523 S HA 0.145 4.605 4.470 -0.016 0.000 0.276 523 S C 1.084 175.677 174.600 -0.012 0.000 1.207 523 S CA -0.806 57.386 58.200 -0.014 0.000 1.002 523 S CB 2.030 65.224 63.200 -0.009 0.000 0.998 523 S HN 0.542 9.341 8.310 -0.014 -0.497 0.542 524 Q N 2.020 121.815 119.800 -0.008 0.000 2.077 524 Q HA -0.427 3.910 4.340 -0.004 0.000 0.206 524 Q C 2.003 178.000 176.000 -0.005 0.000 0.989 524 Q CA 4.338 60.139 55.803 -0.004 0.000 0.853 524 Q CB -0.573 28.166 28.738 0.003 0.000 0.907 524 Q HN 0.824 9.089 8.270 -0.008 0.000 0.418 525 E N -1.965 118.232 120.200 -0.005 0.000 2.160 525 E HA -0.270 4.076 4.350 -0.008 0.000 0.195 525 E C 2.508 179.103 176.600 -0.008 0.000 0.991 525 E CA 3.319 59.714 56.400 -0.007 0.000 0.810 525 E CB -1.052 28.644 29.700 -0.006 0.000 0.742 525 E HN 0.679 9.036 8.360 -0.005 0.000 0.466 526 E N -0.433 119.762 120.200 -0.008 0.000 2.107 526 E HA -0.222 4.124 4.350 -0.008 0.000 0.191 526 E C 2.337 178.933 176.600 -0.007 0.000 0.982 526 E CA 2.564 58.959 56.400 -0.008 0.000 0.809 526 E CB 0.101 29.796 29.700 -0.009 0.000 0.756 526 E HN -0.617 7.624 8.360 -0.008 0.115 0.459 527 V N -0.937 118.973 119.914 -0.006 0.000 2.488 527 V HA -0.325 3.795 4.120 0.001 0.000 0.246 527 V C 1.933 178.024 176.094 -0.005 0.000 1.046 527 V CA 3.370 65.670 62.300 -0.001 0.000 1.053 527 V CB -0.716 31.109 31.823 0.003 0.000 0.679 527 V HN -0.500 7.584 8.190 -0.007 0.102 0.458 528 V N -2.009 117.898 119.914 -0.011 0.000 2.358 528 V HA -0.448 3.653 4.120 -0.031 0.000 0.246 528 V C 1.512 177.587 176.094 -0.031 0.000 1.047 528 V CA 4.776 67.061 62.300 -0.024 0.000 1.035 528 V CB -0.514 31.296 31.823 -0.023 0.000 0.658 528 V HN 0.598 8.671 8.190 -0.009 0.112 0.452 529 S N 1.206 116.893 115.700 -0.021 0.000 2.402 529 S HA -0.304 4.150 4.470 -0.026 0.000 0.229 529 S C 2.209 176.798 174.600 -0.019 0.000 1.021 529 S CA 3.349 61.536 58.200 -0.021 0.000 0.974 529 S CB -0.065 63.126 63.200 -0.015 0.000 0.800 529 S HN -0.415 7.885 8.310 -0.016 0.000 0.484 530 L N 2.620 123.835 121.223 -0.013 0.000 2.093 530 L HA -0.190 4.147 4.340 -0.005 0.000 0.208 530 L C 1.494 178.358 176.870 -0.010 0.000 1.085 530 L CA 2.616 57.453 54.840 -0.006 0.000 0.755 530 L CB -0.349 41.711 42.059 0.002 0.000 0.904 530 L HN -0.811 7.314 8.230 -0.011 0.098 0.435 531 L N -1.151 120.057 121.223 -0.024 0.000 2.027 531 L HA -0.307 4.014 4.340 -0.032 0.000 0.206 531 L C 1.396 178.217 176.870 -0.081 0.000 1.074 531 L CA 3.013 57.818 54.840 -0.059 0.000 0.745 531 L CB -0.249 41.746 42.059 -0.106 0.000 0.898 531 L HN 0.147 8.169 8.230 -0.023 0.194 0.433 532 R N -3.648 116.810 120.500 -0.070 0.000 2.152 532 R HA -0.267 4.023 4.340 -0.083 0.000 0.232 532 R C 2.032 178.306 176.300 -0.043 0.000 1.117 532 R CA 1.885 57.947 56.100 -0.064 0.000 0.981 532 R CB -0.926 29.345 30.300 -0.049 0.000 0.870 532 R HN 0.415 8.533 8.270 -0.059 0.116 0.451 533 S N -3.185 112.497 115.700 -0.030 0.000 2.383 533 S HA -0.121 4.339 4.470 -0.017 0.000 0.227 533 S C 0.371 174.963 174.600 -0.014 0.000 1.026 533 S CA 1.616 59.805 58.200 -0.018 0.000 0.981 533 S CB 0.685 63.879 63.200 -0.010 0.000 0.818 533 S HN -0.392 7.871 8.310 -0.029 0.029 0.472 534 T N -0.413 114.131 114.554 -0.015 0.000 13.692 534 T HA -0.531 3.864 4.350 0.002 -0.044 0.419 534 T C -1.317 173.392 174.700 0.014 0.000 1.441 534 T CA 2.768 64.867 62.100 -0.001 0.000 2.347 534 T CB -0.862 68.002 68.868 -0.007 0.000 2.784 534 T HN -0.061 8.038 8.240 -0.022 0.128 0.481 535 K N -2.171 118.235 120.400 0.010 0.000 3.255 535 K HA 0.059 4.384 4.320 0.010 0.000 0.324 535 K C -0.673 175.932 176.600 0.009 0.000 1.085 535 K CA -0.436 55.858 56.287 0.012 0.000 0.804 535 K CB 0.997 33.509 32.500 0.020 0.000 1.480 535 K HN -0.321 7.932 8.250 0.005 0.000 0.406 536 M N 1.508 121.112 119.600 0.008 0.000 2.098 536 M HA -0.224 4.258 4.480 0.004 0.000 0.262 536 M C 0.341 176.645 176.300 0.007 0.000 1.072 536 M CA 3.166 58.469 55.300 0.006 0.000 1.133 536 M CB 0.405 33.008 32.600 0.005 0.000 1.344 536 M HN 0.496 8.791 8.290 0.009 0.000 0.414 537 E N -2.671 117.535 120.200 0.010 0.000 2.112 537 E HA -0.132 4.223 4.350 0.008 0.000 0.190 537 E C 0.177 176.785 176.600 0.013 0.000 0.979 537 E CA 0.404 56.811 56.400 0.010 0.000 0.814 537 E CB -0.008 29.698 29.700 0.011 0.000 0.762 537 E HN -0.055 8.311 8.360 0.010 0.000 0.460 538 G N -1.210 107.600 108.800 0.017 0.000 2.157 538 G HA2 -0.216 3.757 3.960 0.022 0.000 0.118 538 G HA3 -0.216 3.757 3.960 0.021 0.000 0.118 538 G C -1.628 173.293 174.900 0.034 0.000 1.032 538 G CA -0.422 44.692 45.100 0.023 0.000 0.697 538 G HN -0.081 8.219 8.290 0.017 0.000 0.495 539 T N 4.384 118.957 114.554 0.032 0.000 2.756 539 T HA 0.798 5.415 4.350 0.046 -0.239 0.290 539 T C -0.461 174.267 174.700 0.047 0.000 0.985 539 T CA 0.005 62.128 62.100 0.038 0.000 0.955 539 T CB 1.259 70.143 68.868 0.027 0.000 0.930 539 T HN -0.090 8.572 8.240 0.026 -0.406 0.451 540 V N 7.732 127.689 119.914 0.070 0.000 2.435 540 V HA 0.208 4.369 4.120 0.070 0.000 0.290 540 V C -1.086 175.049 176.094 0.068 0.000 1.030 540 V CA -2.009 60.345 62.300 0.089 0.000 0.881 540 V CB 1.883 33.805 31.823 0.166 0.000 0.983 540 V HN 0.988 9.121 8.190 0.079 0.104 0.445 541 S N 8.267 123.998 115.700 0.051 0.000 2.411 541 S HA 0.346 4.975 4.470 0.014 -0.151 0.294 541 S C -1.154 173.462 174.600 0.027 0.000 1.115 541 S CA -0.127 58.089 58.200 0.027 0.000 1.071 541 S CB 0.446 63.658 63.200 0.019 0.000 0.967 541 S HN 0.577 8.918 8.310 0.052 0.000 0.488 542 L N 5.245 126.465 121.223 -0.005 0.000 2.317 542 L HA 0.653 5.139 4.340 0.018 -0.135 0.281 542 L C -1.839 175.017 176.870 -0.024 0.000 1.024 542 L CA -1.620 53.206 54.840 -0.023 0.000 0.810 542 L CB 1.618 43.596 42.059 -0.134 0.000 1.240 542 L HN 1.323 9.418 8.230 -0.025 0.120 0.427 543 L N 5.411 126.631 121.223 -0.005 0.000 2.319 543 L HA 0.998 5.610 4.340 -0.001 -0.273 0.281 543 L C -2.101 174.783 176.870 0.023 0.000 1.005 543 L CA -1.870 52.974 54.840 0.006 0.000 0.828 543 L CB 2.787 44.854 42.059 0.013 0.000 1.227 543 L HN 0.842 9.077 8.230 0.007 0.000 0.415 544 V N 2.369 122.300 119.914 0.029 0.000 2.919 544 V HA 0.932 5.260 4.120 0.084 -0.158 0.316 544 V C -2.525 173.654 176.094 0.141 0.000 1.077 544 V CA -3.385 58.955 62.300 0.067 0.000 0.977 544 V CB 3.281 35.114 31.823 0.016 0.000 1.039 544 V HN 0.849 9.046 8.190 0.012 0.000 0.441 545 F N 3.990 123.945 119.950 0.008 0.000 2.402 545 F HA 0.726 5.440 4.527 0.005 -0.184 0.355 545 F C -1.969 173.848 175.800 0.028 0.000 1.123 545 F CA -2.738 55.272 58.000 0.017 0.000 1.021 545 F CB 3.446 42.462 39.000 0.026 0.000 1.160 545 F HN 0.854 9.202 8.300 0.263 0.109 0.451 546 R N 9.149 129.378 120.500 -0.453 0.000 2.216 546 R HA 0.385 4.794 4.340 -0.217 -0.199 0.332 546 R C -1.757 174.150 176.300 -0.655 0.000 1.056 546 R CA -1.506 54.359 56.100 -0.391 0.000 0.901 546 R CB 0.908 31.052 30.300 -0.259 0.000 1.039 546 R HN 0.915 8.827 8.270 -0.426 0.103 0.456 547 Q N 4.657 124.222 119.800 -0.392 0.000 2.372 547 Q HA 0.353 4.441 4.340 -0.419 0.000 0.273 547 Q C -1.058 174.865 176.000 -0.127 0.000 1.078 547 Q CA -0.999 54.627 55.803 -0.294 0.000 0.806 547 Q CB 2.972 31.673 28.738 -0.061 0.000 1.332 547 Q HN 0.287 8.424 8.270 -0.221 0.000 0.435 548 E N 4.556 124.700 120.200 -0.093 0.000 2.751 548 E HA 0.166 4.484 4.350 -0.054 0.000 0.219 548 E C -0.936 175.649 176.600 -0.024 0.000 1.060 548 E CA -0.360 56.007 56.400 -0.055 0.000 0.893 548 E CB -0.416 29.250 29.700 -0.057 0.000 1.300 548 E HN 0.313 8.612 8.360 -0.100 0.000 0.433 549 D N 0.000 120.392 120.400 -0.014 0.000 6.856 549 D HA 0.000 4.646 4.640 0.010 0.000 0.175 549 D CA 0.000 54.001 54.000 0.002 0.000 0.868 549 D CB 0.000 40.810 40.800 0.017 0.000 0.688 549 D HN 0.000 8.357 8.370 -0.022 0.000 0.683