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 1wcn_1_A DATA FIRST_RESID 426 DATA SEQUENCE GDNKPADDLL NLEGVDRDLA FKLAARGVCT LEDLAEQGID DLADIEGLTD DATA SEQUENCE EKAGALIMAA RNICWFGDEA 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 426 G HA2 0.000 nan 3.960 nan 0.000 0.000 426 G HA3 0.000 4.053 3.960 0.156 0.000 0.000 426 G C 0.000 175.030 174.900 0.217 0.000 0.000 426 G CA 0.000 45.252 45.100 0.254 0.000 0.000 427 D N 4.073 124.544 120.400 0.119 0.000 2.123 427 D HA -0.214 4.485 4.640 0.100 0.000 0.196 427 D C 0.778 177.124 176.300 0.077 0.000 0.992 427 D CA 1.681 55.735 54.000 0.089 0.000 0.833 427 D CB -0.214 40.618 40.800 0.053 0.000 0.954 427 D HN 0.371 8.795 8.370 0.090 0.000 0.455 428 N N -2.027 116.709 118.700 0.060 0.000 2.137 428 N HA -0.177 4.578 4.740 0.025 0.000 0.190 428 N C -0.177 175.343 175.510 0.016 0.000 1.017 428 N CA 0.639 53.708 53.050 0.031 0.000 0.859 428 N CB 0.267 38.766 38.487 0.019 0.000 1.002 428 N HN 0.114 8.524 8.380 0.063 0.007 0.428 429 K N -4.261 116.152 120.400 0.022 0.000 7.179 429 K HA -0.278 3.966 4.320 -0.126 0.000 0.702 429 K C -2.700 173.820 176.600 -0.133 0.000 2.556 429 K CA 0.164 56.413 56.287 -0.063 0.000 1.884 429 K CB -0.800 31.695 32.500 -0.008 0.000 2.172 429 K HN -0.360 7.808 8.250 0.070 0.124 0.261 430 P HA 0.051 4.469 4.420 -0.139 -0.082 0.277 430 P C -1.326 175.881 177.300 -0.155 0.000 1.240 430 P CA -0.660 62.317 63.100 -0.205 0.000 0.798 430 P CB 0.994 32.521 31.700 -0.289 0.000 0.979 431 A N 1.598 124.356 122.820 -0.104 0.000 2.332 431 A HA -0.015 4.265 4.320 -0.067 0.000 0.258 431 A C 1.241 178.777 177.584 -0.079 0.000 1.087 431 A CA -0.612 51.380 52.037 -0.075 0.000 0.802 431 A CB 1.248 20.218 19.000 -0.050 0.000 1.042 431 A HN -0.066 7.942 8.150 -0.093 0.086 0.489 432 D N 1.138 121.502 120.400 -0.060 0.000 2.190 432 D HA -0.366 4.236 4.640 -0.063 0.000 0.200 432 D C 1.269 177.539 176.300 -0.050 0.000 0.992 432 D CA 3.632 57.600 54.000 -0.053 0.000 0.854 432 D CB -0.274 40.506 40.800 -0.034 0.000 0.936 432 D HN 0.519 8.860 8.370 -0.049 0.000 0.462 433 D N -1.481 118.892 120.400 -0.045 0.000 2.123 433 D HA -0.259 4.361 4.640 -0.034 0.000 0.196 433 D C 2.025 178.293 176.300 -0.053 0.000 0.992 433 D CA 3.028 57.003 54.000 -0.041 0.000 0.833 433 D CB -0.458 40.321 40.800 -0.035 0.000 0.954 433 D HN 0.016 8.344 8.370 -0.041 0.018 0.455 434 L N -1.301 119.882 121.223 -0.067 0.000 2.072 434 L HA -0.193 4.105 4.340 -0.070 0.000 0.205 434 L C 2.133 178.955 176.870 -0.080 0.000 1.079 434 L CA 2.659 57.452 54.840 -0.077 0.000 0.752 434 L CB -0.474 41.529 42.059 -0.093 0.000 0.906 434 L HN -0.488 7.594 8.230 -0.068 0.106 0.436 435 L N -2.855 118.313 121.223 -0.093 0.000 2.093 435 L HA -0.316 3.968 4.340 -0.093 0.000 0.208 435 L C 1.234 178.073 176.870 -0.052 0.000 1.085 435 L CA 2.944 57.732 54.840 -0.087 0.000 0.755 435 L CB 0.096 42.094 42.059 -0.102 0.000 0.904 435 L HN -0.139 8.032 8.230 -0.099 0.000 0.435 436 N N -4.054 114.618 118.700 -0.045 0.000 2.398 436 N HA -0.061 4.664 4.740 -0.026 0.000 0.188 436 N C -0.272 175.220 175.510 -0.031 0.000 1.122 436 N CA 0.715 53.746 53.050 -0.031 0.000 0.866 436 N CB 0.732 39.203 38.487 -0.026 0.000 0.970 436 N HN 0.100 8.329 8.380 -0.051 0.120 0.462 437 L N 1.804 123.004 121.223 -0.039 0.000 2.410 437 L HA 0.001 4.319 4.340 -0.036 0.000 0.273 437 L C -0.955 175.895 176.870 -0.034 0.000 1.144 437 L CA -0.182 54.635 54.840 -0.039 0.000 0.863 437 L CB 1.166 43.195 42.059 -0.050 0.000 1.140 437 L HN -0.798 7.211 8.230 -0.046 0.194 0.463 438 E N 7.169 127.351 120.200 -0.030 0.000 2.415 438 E HA -0.210 4.127 4.350 -0.021 0.000 0.263 438 E C 0.404 176.988 176.600 -0.028 0.000 0.995 438 E CA 1.399 57.784 56.400 -0.025 0.000 0.915 438 E CB 0.572 30.258 29.700 -0.024 0.000 0.951 438 E HN 0.436 8.778 8.360 -0.030 0.000 0.449 439 G N 4.984 113.771 108.800 -0.022 0.000 2.259 439 G HA2 -0.281 3.663 3.960 -0.027 0.000 0.217 439 G HA3 -0.281 3.669 3.960 -0.018 0.000 0.217 439 G C -1.586 173.302 174.900 -0.020 0.000 1.001 439 G CA -0.010 45.076 45.100 -0.022 0.000 0.627 439 G HN 0.636 8.915 8.290 -0.018 0.000 0.501 440 V N 3.452 123.352 119.914 -0.024 0.000 2.334 440 V HA 0.256 4.366 4.120 -0.017 0.000 0.281 440 V C -0.855 175.231 176.094 -0.014 0.000 1.016 440 V CA -1.686 60.600 62.300 -0.022 0.000 0.832 440 V CB 0.273 32.074 31.823 -0.038 0.000 0.999 440 V HN -0.594 7.498 8.190 -0.027 0.081 0.439 441 D N 7.060 127.460 120.400 0.001 0.000 2.377 441 D HA 0.113 4.759 4.640 0.010 0.000 0.245 441 D C 0.911 177.229 176.300 0.029 0.000 1.196 441 D CA -0.495 53.514 54.000 0.016 0.000 0.962 441 D CB 1.498 42.314 40.800 0.027 0.000 1.127 441 D HN 0.131 8.503 8.370 0.004 0.000 0.471 442 R N -0.071 120.462 120.500 0.054 0.000 2.117 442 R HA -0.419 3.935 4.340 0.024 0.000 0.243 442 R C 1.212 177.644 176.300 0.220 0.000 1.143 442 R CA 3.993 60.154 56.100 0.101 0.000 0.968 442 R CB -0.016 30.376 30.300 0.152 0.000 0.863 442 R HN 0.493 8.793 8.270 0.050 0.000 0.444 443 D N -1.101 119.418 120.400 0.198 0.000 2.078 443 D HA -0.204 4.665 4.640 0.380 0.000 0.193 443 D C 2.225 178.638 176.300 0.189 0.000 0.990 443 D CA 2.746 56.889 54.000 0.237 0.000 0.827 443 D CB -0.815 40.053 40.800 0.113 0.000 0.975 443 D HN 0.061 8.498 8.370 0.128 0.010 0.451 444 L N 0.031 121.308 121.223 0.090 0.000 2.129 444 L HA -0.452 3.921 4.340 0.055 0.000 0.212 444 L C 1.446 178.327 176.870 0.018 0.000 1.087 444 L CA 2.533 57.401 54.840 0.048 0.000 0.757 444 L CB -0.383 41.686 42.059 0.016 0.000 0.896 444 L HN -0.181 8.092 8.230 0.072 0.000 0.434 445 A N -0.868 121.937 122.820 -0.026 0.000 1.908 445 A HA -0.372 3.864 4.320 -0.140 0.000 0.218 445 A C 1.756 179.199 177.584 -0.234 0.000 1.181 445 A CA 3.428 55.360 52.037 -0.176 0.000 0.627 445 A CB -0.826 17.988 19.000 -0.309 0.000 0.818 445 A HN 0.143 8.176 8.150 0.008 0.123 0.445 446 F N -2.270 117.677 119.950 -0.005 0.000 2.234 446 F HA -0.310 4.215 4.527 -0.003 0.000 0.296 446 F C 2.272 178.070 175.800 -0.004 0.000 1.089 446 F CA 3.411 61.408 58.000 -0.004 0.000 1.343 446 F CB -0.275 38.723 39.000 -0.003 0.000 1.040 446 F HN -0.314 7.966 8.300 0.145 0.106 0.498 447 K N -1.334 119.168 120.400 0.170 0.000 2.211 447 K HA -0.300 4.077 4.320 0.096 0.000 0.203 447 K C 1.531 178.159 176.600 0.047 0.000 1.050 447 K CA 3.019 59.361 56.287 0.092 0.000 0.945 447 K CB -0.152 32.389 32.500 0.067 0.000 0.732 447 K HN 0.003 8.282 8.250 0.184 0.082 0.451 448 L N -2.007 119.227 121.223 0.018 0.000 2.168 448 L HA -0.013 4.327 4.340 0.000 0.000 0.203 448 L C 0.531 177.393 176.870 -0.013 0.000 1.078 448 L CA 1.920 56.755 54.840 -0.008 0.000 0.780 448 L CB 0.902 42.941 42.059 -0.033 0.000 0.939 448 L HN -0.004 8.009 8.230 0.013 0.224 0.451 449 A N -1.493 121.307 122.820 -0.033 0.000 1.972 449 A HA -0.143 4.291 4.320 -0.037 -0.136 0.219 449 A C 2.229 179.822 177.584 0.016 0.000 1.169 449 A CA 2.502 54.519 52.037 -0.033 0.000 0.635 449 A CB -0.563 18.383 19.000 -0.089 0.000 0.810 449 A HN 0.393 8.394 8.150 -0.057 0.116 0.446 450 A N -3.192 119.658 122.820 0.050 0.000 2.239 450 A HA -0.103 4.253 4.320 0.060 0.000 0.209 450 A C 0.710 178.316 177.584 0.036 0.000 1.171 450 A CA 1.725 53.797 52.037 0.059 0.000 0.768 450 A CB -0.434 18.616 19.000 0.083 0.000 0.790 450 A HN 0.089 8.154 8.150 0.063 0.123 0.478 451 R N -2.969 117.546 120.500 0.024 0.000 2.468 451 R HA 0.105 4.456 4.340 0.019 0.000 0.280 451 R C -0.023 176.284 176.300 0.012 0.000 0.963 451 R CA -0.534 55.576 56.100 0.017 0.000 1.083 451 R CB 0.176 30.484 30.300 0.014 0.000 1.200 451 R HN -0.248 7.809 8.270 0.020 0.226 0.541 452 G N -1.038 107.769 108.800 0.011 0.000 2.254 452 G HA2 -0.354 3.612 3.960 0.010 0.000 0.225 452 G HA3 -0.354 3.612 3.960 0.009 0.000 0.225 452 G C -0.460 174.440 174.900 0.001 0.000 1.003 452 G CA 0.374 45.479 45.100 0.008 0.000 0.622 452 G HN -0.235 7.902 8.290 0.013 0.161 0.507 453 V N 1.932 121.844 119.914 -0.005 0.000 2.287 453 V HA 0.018 4.133 4.120 -0.009 0.000 0.246 453 V C -0.119 175.958 176.094 -0.029 0.000 1.165 453 V CA -0.673 61.618 62.300 -0.015 0.000 1.088 453 V CB -2.214 29.596 31.823 -0.021 0.000 1.242 453 V HN -0.534 7.568 8.190 -0.002 0.087 0.497 454 C N 5.730 125.015 119.300 -0.025 0.000 2.697 454 C HA 0.204 4.703 4.460 -0.055 -0.072 0.267 454 C C -0.647 174.316 174.990 -0.044 0.000 1.278 454 C CA -0.898 58.097 59.018 -0.039 0.000 1.708 454 C CB -0.243 27.482 27.740 -0.024 0.000 1.860 454 C HN 0.222 8.593 8.230 -0.014 -0.150 0.589 455 T N -2.296 112.237 114.554 -0.035 0.000 2.896 455 T HA 0.051 4.375 4.350 -0.043 0.000 0.297 455 T C -0.494 174.182 174.700 -0.040 0.000 1.108 455 T CA -1.630 60.450 62.100 -0.034 0.000 1.004 455 T CB 3.239 72.097 68.868 -0.016 0.000 1.159 455 T HN -0.961 7.322 8.240 -0.028 -0.060 0.499 456 L N 1.554 122.751 121.223 -0.045 0.000 2.079 456 L HA -0.320 3.978 4.340 -0.069 0.000 0.210 456 L C 0.776 177.608 176.870 -0.064 0.000 1.081 456 L CA 3.281 58.085 54.840 -0.060 0.000 0.752 456 L CB 0.305 42.329 42.059 -0.058 0.000 0.896 456 L HN 0.386 8.592 8.230 -0.041 0.000 0.433 457 E N -3.497 116.684 120.200 -0.032 0.000 2.110 457 E HA -0.413 3.916 4.350 -0.035 0.000 0.193 457 E C 1.347 177.952 176.600 0.008 0.000 0.988 457 E CA 3.072 59.471 56.400 -0.002 0.000 0.804 457 E CB -0.669 29.063 29.700 0.052 0.000 0.745 457 E HN 0.257 8.596 8.360 -0.019 0.010 0.458 458 D N -1.242 119.160 120.400 0.003 0.000 2.182 458 D HA -0.203 4.456 4.640 0.032 0.000 0.201 458 D C 2.475 178.769 176.300 -0.010 0.000 0.986 458 D CA 2.819 56.824 54.000 0.009 0.000 0.847 458 D CB -0.263 40.537 40.800 -0.000 0.000 0.942 458 D HN -0.552 7.716 8.370 -0.005 0.099 0.467 459 L N -0.110 121.087 121.223 -0.044 0.000 2.156 459 L HA -0.125 4.189 4.340 -0.043 0.000 0.208 459 L C 1.300 178.109 176.870 -0.103 0.000 1.095 459 L CA 2.387 57.188 54.840 -0.065 0.000 0.770 459 L CB -0.101 41.909 42.059 -0.080 0.000 0.914 459 L HN -0.810 7.257 8.230 -0.050 0.134 0.439 460 A N -1.985 120.737 122.820 -0.164 0.000 2.125 460 A HA -0.204 3.856 4.320 -0.434 0.000 0.219 460 A C 0.558 178.086 177.584 -0.093 0.000 1.156 460 A CA 2.440 54.269 52.037 -0.346 0.000 0.671 460 A CB -0.654 17.953 19.000 -0.655 0.000 0.794 460 A HN -0.243 7.723 8.150 -0.140 0.100 0.459 461 E N -4.908 115.318 120.200 0.044 0.000 2.447 461 E HA -0.095 4.399 4.350 0.239 0.000 0.195 461 E C 0.126 176.769 176.600 0.071 0.000 1.028 461 E CA -0.280 56.199 56.400 0.131 0.000 0.876 461 E CB 0.149 29.920 29.700 0.118 0.000 0.885 461 E HN -0.613 7.582 8.360 0.013 0.173 0.500 462 Q N -1.751 118.061 119.800 0.021 0.000 2.382 462 Q HA -0.057 4.298 4.340 0.024 0.000 0.229 462 Q C -0.220 175.789 176.000 0.015 0.000 1.006 462 Q CA -0.459 55.352 55.803 0.014 0.000 0.916 462 Q CB 1.025 29.759 28.738 -0.006 0.000 1.235 462 Q HN -0.456 7.623 8.270 -0.007 0.188 0.512 463 G N -2.843 105.968 108.800 0.018 0.000 2.453 463 G HA2 0.487 4.465 3.960 0.029 0.000 0.323 463 G HA3 0.487 4.461 3.960 0.023 0.000 0.323 463 G C -0.170 174.736 174.900 0.010 0.000 1.198 463 G CA -2.154 42.959 45.100 0.021 0.000 0.959 463 G HN -0.456 7.972 8.290 0.017 -0.128 0.482 464 I N 1.111 121.686 120.570 0.008 0.000 2.248 464 I HA -0.618 3.551 4.170 -0.002 0.000 0.248 464 I C 1.371 177.491 176.117 0.006 0.000 1.107 464 I CA 3.509 64.811 61.300 0.004 0.000 1.373 464 I CB 0.315 38.319 38.000 0.005 0.000 1.055 464 I HN 0.454 8.672 8.210 0.013 0.000 0.418 465 D N -2.429 117.977 120.400 0.011 0.000 2.144 465 D HA -0.309 4.336 4.640 0.009 0.000 0.200 465 D C 1.548 177.854 176.300 0.010 0.000 0.978 465 D CA 3.481 57.488 54.000 0.010 0.000 0.833 465 D CB -0.318 40.490 40.800 0.013 0.000 0.961 465 D HN 0.180 8.549 8.370 0.014 0.010 0.470 466 D N -1.247 119.159 120.400 0.011 0.000 2.123 466 D HA -0.159 4.487 4.640 0.011 0.000 0.200 466 D C 2.347 178.651 176.300 0.007 0.000 0.976 466 D CA 2.663 56.669 54.000 0.010 0.000 0.831 466 D CB 0.082 40.890 40.800 0.013 0.000 0.974 466 D HN -0.701 7.560 8.370 0.013 0.117 0.469 467 L N -1.514 119.712 121.223 0.004 0.000 2.492 467 L HA -0.016 4.325 4.340 0.002 0.000 0.223 467 L C 2.129 179.001 176.870 0.002 0.000 1.132 467 L CA 1.090 55.931 54.840 0.001 0.000 0.850 467 L CB -0.645 41.411 42.059 -0.006 0.000 0.966 467 L HN 0.285 8.517 8.230 0.003 0.000 0.454 468 A N -0.356 122.466 122.820 0.003 0.000 1.978 468 A HA -0.337 3.984 4.320 0.002 0.000 0.220 468 A C 0.591 178.178 177.584 0.005 0.000 1.170 468 A CA 2.848 54.887 52.037 0.004 0.000 0.636 468 A CB -0.713 18.290 19.000 0.005 0.000 0.810 468 A HN -0.222 7.759 8.150 0.004 0.171 0.448 469 D N -3.356 117.048 120.400 0.006 0.000 2.264 469 D HA -0.122 4.522 4.640 0.007 0.000 0.208 469 D C 0.570 176.875 176.300 0.008 0.000 0.966 469 D CA 1.293 55.297 54.000 0.007 0.000 0.864 469 D CB 0.098 40.903 40.800 0.008 0.000 0.933 469 D HN -0.425 7.928 8.370 0.006 0.020 0.499 470 I N -0.416 120.158 120.570 0.007 0.000 3.161 470 I HA -0.190 3.987 4.170 0.012 0.000 0.284 470 I C -0.167 175.955 176.117 0.009 0.000 1.252 470 I CA -0.627 60.678 61.300 0.009 0.000 1.374 470 I CB -0.060 37.945 38.000 0.008 0.000 1.359 470 I HN -0.374 7.666 8.210 0.006 0.174 0.606 471 E N 2.944 123.150 120.200 0.011 0.000 2.175 471 E HA 0.018 4.372 4.350 0.007 0.000 0.278 471 E C 0.339 176.944 176.600 0.009 0.000 0.969 471 E CA -0.337 56.069 56.400 0.009 0.000 0.796 471 E CB 1.178 30.884 29.700 0.010 0.000 1.104 471 E HN 0.109 8.478 8.360 0.014 0.000 0.395 472 G N 4.737 113.541 108.800 0.007 0.000 2.175 472 G HA2 -0.339 3.626 3.960 0.008 0.000 0.244 472 G HA3 -0.339 3.624 3.960 0.005 0.000 0.244 472 G C -1.607 173.295 174.900 0.003 0.000 0.982 472 G CA 0.230 45.334 45.100 0.006 0.000 0.641 472 G HN 0.514 8.807 8.290 0.006 0.000 0.527 473 L N 1.255 122.480 121.223 0.003 0.000 2.307 473 L HA 0.422 4.761 4.340 -0.002 0.000 0.284 473 L C -0.671 176.198 176.870 -0.001 0.000 1.023 473 L CA -1.061 53.779 54.840 -0.001 0.000 0.810 473 L CB 1.117 43.176 42.059 -0.001 0.000 1.231 473 L HN -0.500 7.658 8.230 0.004 0.075 0.423 474 T N 3.305 117.857 114.554 -0.003 0.000 2.936 474 T HA 0.248 4.597 4.350 -0.001 0.000 0.282 474 T C -0.207 174.491 174.700 -0.003 0.000 1.003 474 T CA -2.026 60.072 62.100 -0.002 0.000 1.005 474 T CB 1.827 70.693 68.868 -0.003 0.000 1.097 474 T HN -0.101 8.136 8.240 -0.005 0.000 0.532 475 D N 1.406 121.805 120.400 -0.001 0.000 2.117 475 D HA -0.276 4.364 4.640 -0.000 0.000 0.197 475 D C 2.386 178.684 176.300 -0.003 0.000 0.987 475 D CA 3.819 57.818 54.000 -0.001 0.000 0.829 475 D CB -0.396 40.404 40.800 0.001 0.000 0.961 475 D HN 0.438 8.808 8.370 -0.001 0.000 0.460 476 E N -0.654 119.544 120.200 -0.004 0.000 2.072 476 E HA -0.186 4.161 4.350 -0.005 0.000 0.190 476 E C 2.107 178.701 176.600 -0.010 0.000 0.982 476 E CA 2.555 58.951 56.400 -0.006 0.000 0.803 476 E CB -0.276 29.421 29.700 -0.006 0.000 0.755 476 E HN 0.187 8.546 8.360 -0.003 0.000 0.453 477 K N -0.238 120.156 120.400 -0.010 0.000 2.057 477 K HA -0.254 4.057 4.320 -0.016 0.000 0.207 477 K C 1.771 178.361 176.600 -0.018 0.000 1.049 477 K CA 2.647 58.926 56.287 -0.014 0.000 0.931 477 K CB -0.216 32.278 32.500 -0.011 0.000 0.714 477 K HN -0.157 8.088 8.250 -0.008 0.000 0.440 478 A N -2.434 120.377 122.820 -0.015 0.000 1.933 478 A HA -0.193 4.114 4.320 -0.022 0.000 0.218 478 A C 2.231 179.801 177.584 -0.023 0.000 1.175 478 A CA 3.082 55.108 52.037 -0.018 0.000 0.628 478 A CB -0.962 18.031 19.000 -0.011 0.000 0.814 478 A HN 0.483 8.514 8.150 -0.010 0.113 0.444 479 G N -2.700 106.090 108.800 -0.017 0.000 2.422 479 G HA2 -0.350 3.604 3.960 -0.010 0.000 0.218 479 G HA3 -0.350 3.600 3.960 -0.015 0.000 0.218 479 G C 0.845 175.727 174.900 -0.029 0.000 1.146 479 G CA 1.517 46.607 45.100 -0.017 0.000 0.769 479 G HN -0.390 7.793 8.290 -0.012 0.099 0.547 480 A N 1.932 124.733 122.820 -0.030 0.000 1.861 480 A HA 0.011 4.306 4.320 -0.041 0.000 0.212 480 A C 1.851 179.404 177.584 -0.052 0.000 1.199 480 A CA 2.530 54.544 52.037 -0.039 0.000 0.613 480 A CB -0.510 18.471 19.000 -0.032 0.000 0.846 480 A HN -0.455 7.569 8.150 -0.025 0.111 0.446 481 L N -0.669 120.526 121.223 -0.047 0.000 1.990 481 L HA -0.330 3.978 4.340 -0.054 0.000 0.213 481 L C 2.733 179.556 176.870 -0.079 0.000 1.072 481 L CA 4.051 58.858 54.840 -0.055 0.000 0.755 481 L CB -0.783 41.250 42.059 -0.043 0.000 0.889 481 L HN 0.545 8.638 8.230 -0.037 0.115 0.432 482 I N -2.972 117.550 120.570 -0.081 0.000 2.286 482 I HA -0.606 3.486 4.170 -0.130 0.000 0.248 482 I C 2.241 178.253 176.117 -0.175 0.000 1.115 482 I CA 3.986 65.214 61.300 -0.120 0.000 1.392 482 I CB -0.245 37.701 38.000 -0.091 0.000 1.065 482 I HN 0.028 8.201 8.210 -0.061 0.000 0.418 483 M N -0.730 118.794 119.600 -0.127 0.000 2.319 483 M HA -0.342 4.032 4.480 -0.177 0.000 0.265 483 M C 1.877 178.099 176.300 -0.129 0.000 1.068 483 M CA 3.673 58.895 55.300 -0.129 0.000 1.118 483 M CB -0.189 32.372 32.600 -0.064 0.000 1.395 483 M HN -0.596 7.546 8.290 -0.089 0.094 0.435 484 A N -0.306 122.449 122.820 -0.108 0.000 1.898 484 A HA -0.282 3.992 4.320 -0.077 0.000 0.216 484 A C 1.621 179.136 177.584 -0.114 0.000 1.181 484 A CA 3.277 55.260 52.037 -0.091 0.000 0.620 484 A CB -1.096 17.861 19.000 -0.071 0.000 0.819 484 A HN 0.899 8.754 8.150 -0.098 0.236 0.442 485 A N -2.017 120.710 122.820 -0.155 0.000 1.929 485 A HA -0.297 3.945 4.320 -0.130 0.000 0.216 485 A C 1.869 179.268 177.584 -0.309 0.000 1.176 485 A CA 2.651 54.577 52.037 -0.184 0.000 0.628 485 A CB -0.438 18.454 19.000 -0.180 0.000 0.816 485 A HN -0.253 7.804 8.150 -0.155 0.000 0.444 486 R N -1.676 118.537 120.500 -0.479 0.000 2.075 486 R HA -0.421 3.018 4.340 -1.502 0.000 0.232 486 R C 2.587 178.707 176.300 -0.300 0.000 1.126 486 R CA 4.073 59.610 56.100 -0.938 0.000 0.963 486 R CB -0.224 29.372 30.300 -1.173 0.000 0.858 486 R HN 0.088 8.050 8.270 -0.396 0.070 0.435 487 N N 0.363 119.034 118.700 -0.047 0.000 2.104 487 N HA -0.269 4.809 4.740 0.563 0.000 0.190 487 N C 2.248 177.856 175.510 0.163 0.000 1.024 487 N CA 3.522 56.685 53.050 0.189 0.000 0.853 487 N CB -0.252 38.242 38.487 0.012 0.000 1.008 487 N HN 0.358 8.542 8.380 -0.129 0.119 0.424 488 I N 0.045 120.635 120.570 0.033 0.000 2.584 488 I HA -0.290 3.922 4.170 0.071 0.000 0.255 488 I C 2.329 178.477 176.117 0.051 0.000 1.145 488 I CA 3.829 65.153 61.300 0.039 0.000 1.462 488 I CB 0.090 38.086 38.000 -0.006 0.000 1.102 488 I HN -0.532 7.656 8.210 -0.037 0.000 0.433 489 C N -1.853 117.442 119.300 -0.007 0.000 2.492 489 C HA -0.313 4.188 4.460 0.069 0.000 0.279 489 C C 0.883 176.034 174.990 0.268 0.000 1.335 489 C CA 4.412 63.461 59.018 0.051 0.000 1.734 489 C CB 0.431 28.128 27.740 -0.070 0.000 2.027 489 C HN 0.543 8.523 8.230 -0.099 0.190 0.496 490 W N -0.992 120.322 121.300 0.023 0.000 2.887 490 W HA 0.022 4.623 4.660 -0.098 0.000 0.299 490 W C 1.737 178.204 176.519 -0.087 0.000 1.038 490 W CA 1.038 58.337 57.345 -0.078 0.000 1.687 490 W CB -0.899 28.473 29.460 -0.147 0.000 1.253 490 W HN 0.354 8.444 8.180 0.087 0.142 0.497 491 F N -2.433 117.686 119.950 0.282 0.000 2.115 491 F HA -0.391 4.212 4.527 0.125 0.000 0.300 491 F C 1.526 177.383 175.800 0.095 0.000 1.092 491 F CA 2.517 60.603 58.000 0.143 0.000 1.245 491 F CB 0.280 39.344 39.000 0.107 0.000 0.995 491 F HN -0.635 7.960 8.300 0.491 0.000 0.481 492 G N -2.230 106.733 108.800 0.272 0.000 2.693 492 G HA2 -0.379 3.657 3.960 0.127 0.000 0.226 492 G HA3 -0.379 3.833 3.960 0.121 -0.179 0.226 492 G C 0.341 175.317 174.900 0.126 0.000 1.354 492 G CA -0.247 44.944 45.100 0.152 0.000 0.873 492 G HN -0.068 8.285 8.290 0.308 0.121 0.562 493 D N 2.107 122.556 120.400 0.082 0.000 2.219 493 D HA -0.209 4.460 4.640 0.048 0.000 0.205 493 D C 1.189 177.528 176.300 0.065 0.000 0.970 493 D CA 2.310 56.345 54.000 0.058 0.000 0.851 493 D CB -0.388 40.435 40.800 0.039 0.000 0.943 493 D HN 0.341 8.753 8.370 0.071 0.000 0.488 494 E N -1.367 118.884 120.200 0.084 0.000 2.187 494 E HA -0.250 4.137 4.350 0.061 0.000 0.199 494 E C 0.026 176.681 176.600 0.092 0.000 1.004 494 E CA 1.137 57.588 56.400 0.085 0.000 0.813 494 E CB 0.297 30.058 29.700 0.103 0.000 0.736 494 E HN 0.311 8.701 8.360 0.089 0.024 0.468 495 A N 0.000 122.892 122.820 0.120 0.000 2.254 495 A HA 0.000 4.330 4.320 0.017 0.000 0.244 495 A CA 0.000 52.067 52.037 0.051 0.000 0.836 495 A CB 0.000 19.044 19.000 0.073 0.000 0.831 495 A HN 0.000 8.225 8.150 0.159 0.020 0.486