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 1g4y_1_B DATA FIRST_RESID 413 DATA SEQUENCE DTQLTKRVKN AAANVLRETW LIYKNTKLVK KIDHAKVRKH QRKFLQAIHQ DATA SEQUENCE LRSVKMEQRK LNDQANTLVD LAKTQLXHHH HH 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 413 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 413 D C 0.000 176.298 176.300 -0.004 0.000 2.045 413 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 413 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 414 T N 0.917 115.469 114.554 -0.003 0.000 2.942 414 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 414 T C 1.641 176.340 174.700 -0.002 0.000 1.062 414 T CA 1.246 63.345 62.100 -0.002 0.000 1.139 414 T CB -0.049 68.818 68.868 -0.002 0.000 0.883 414 T HN 0.343 8.583 8.240 -0.000 0.000 0.468 415 Q N 0.233 120.032 119.800 -0.002 0.000 2.084 415 Q HA 0.027 4.367 4.340 -0.000 0.000 0.202 415 Q C 2.114 178.113 176.000 -0.001 0.000 0.978 415 Q CA 1.273 57.076 55.803 -0.001 0.000 0.844 415 Q CB -0.499 28.238 28.738 -0.001 0.000 0.898 415 Q HN 0.440 8.710 8.270 -0.000 0.000 0.426 416 L N -0.416 120.806 121.223 -0.002 0.000 2.056 416 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 416 L C 2.209 179.077 176.870 -0.003 0.000 1.078 416 L CA 1.928 56.766 54.840 -0.003 0.000 0.749 416 L CB -0.775 41.281 42.059 -0.005 0.000 0.901 416 L HN 0.249 8.479 8.230 -0.000 0.000 0.433 417 T N -1.060 113.492 114.554 -0.003 0.000 2.746 417 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 417 T C 1.884 176.583 174.700 -0.002 0.000 1.039 417 T CA 1.624 63.722 62.100 -0.003 0.000 1.142 417 T CB -0.118 68.748 68.868 -0.003 0.000 0.866 417 T HN 0.147 8.387 8.240 -0.000 0.000 0.444 418 K N 1.390 121.790 120.400 -0.001 0.000 2.063 418 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 418 K C 2.300 178.902 176.600 0.002 0.000 1.048 418 K CA 1.369 57.656 56.287 0.001 0.000 0.928 418 K CB -0.178 32.323 32.500 0.002 0.000 0.713 418 K HN 0.195 8.445 8.250 -0.000 0.000 0.442 419 R N -0.083 120.418 120.500 0.001 0.000 2.091 419 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 419 R C 2.253 178.553 176.300 0.001 0.000 1.136 419 R CA 1.600 57.702 56.100 0.002 0.000 0.959 419 R CB -0.566 29.735 30.300 0.001 0.000 0.856 419 R HN 0.060 8.330 8.270 -0.000 0.000 0.437 420 V N 1.697 121.610 119.914 -0.002 0.000 2.261 420 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 420 V C 2.295 178.389 176.094 -0.000 0.000 1.047 420 V CA 1.698 63.996 62.300 -0.003 0.000 1.015 420 V CB -0.409 31.411 31.823 -0.005 0.000 0.642 420 V HN 0.245 8.435 8.190 -0.000 0.000 0.446 421 K N 0.302 120.702 120.400 0.001 0.000 2.032 421 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 421 K C 1.980 178.585 176.600 0.008 0.000 1.048 421 K CA 1.433 57.722 56.287 0.003 0.000 0.927 421 K CB -0.825 31.677 32.500 0.003 0.000 0.712 421 K HN 0.439 8.689 8.250 -0.000 0.000 0.441 422 N N 0.964 119.669 118.700 0.009 0.000 2.142 422 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 422 N C 1.791 177.311 175.510 0.017 0.000 1.023 422 N CA 1.391 54.450 53.050 0.014 0.000 0.852 422 N CB -0.244 38.252 38.487 0.014 0.000 0.998 422 N HN 0.201 8.581 8.380 -0.000 0.000 0.424 423 A N 0.937 123.763 122.820 0.011 0.000 1.898 423 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 423 A C 2.354 179.944 177.584 0.010 0.000 1.181 423 A CA 1.799 53.840 52.037 0.008 0.000 0.620 423 A CB -0.708 18.290 19.000 -0.004 0.000 0.819 423 A HN 0.314 8.464 8.150 -0.000 0.000 0.442 424 A N -0.107 122.718 122.820 0.008 0.000 1.898 424 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 424 A C 2.488 180.090 177.584 0.029 0.000 1.181 424 A CA 1.938 53.983 52.037 0.013 0.000 0.620 424 A CB -0.974 18.030 19.000 0.007 0.000 0.819 424 A HN 1.028 9.178 8.150 -0.000 0.000 0.442 425 A N 0.288 123.125 122.820 0.027 0.000 1.933 425 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 425 A C 1.877 179.495 177.584 0.057 0.000 1.175 425 A CA 1.819 53.877 52.037 0.035 0.000 0.628 425 A CB -0.589 18.427 19.000 0.027 0.000 0.814 425 A HN 0.530 8.680 8.150 -0.000 0.000 0.444 426 N N -0.034 118.701 118.700 0.058 0.000 2.331 426 N HA -0.075 4.665 4.740 -0.000 0.000 0.180 426 N C 1.605 177.187 175.510 0.120 0.000 1.019 426 N CA 1.282 54.382 53.050 0.084 0.000 0.881 426 N CB -0.394 38.135 38.487 0.070 0.000 0.972 426 N HN 0.266 8.646 8.380 -0.000 0.000 0.435 427 V N 0.978 120.952 119.914 0.101 0.000 2.358 427 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 427 V C 2.204 178.418 176.094 0.200 0.000 1.047 427 V CA 1.050 63.445 62.300 0.158 0.000 1.035 427 V CB -0.352 31.522 31.823 0.085 0.000 0.658 427 V HN 0.136 8.326 8.190 -0.000 0.000 0.452 428 L N -0.211 121.091 121.223 0.131 0.000 2.017 428 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 428 L C 2.558 179.527 176.870 0.166 0.000 1.073 428 L CA 1.998 56.912 54.840 0.123 0.000 0.745 428 L CB -0.940 41.160 42.059 0.068 0.000 0.894 428 L HN 0.261 8.491 8.230 -0.000 0.000 0.432 429 R N -0.302 120.288 120.500 0.150 0.000 2.080 429 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 429 R C 2.031 178.435 176.300 0.172 0.000 1.137 429 R CA 1.707 57.909 56.100 0.169 0.000 0.943 429 R CB -0.099 30.279 30.300 0.129 0.000 0.846 429 R HN 0.322 8.592 8.270 -0.000 0.000 0.431 430 E N -0.315 119.992 120.200 0.179 0.000 2.208 430 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 430 E C 1.958 178.596 176.600 0.064 0.000 0.988 430 E CA 1.251 57.746 56.400 0.158 0.000 0.828 430 E CB -0.232 29.649 29.700 0.301 0.000 0.763 430 E HN 0.397 8.757 8.360 -0.000 0.000 0.478 431 T N 1.331 115.954 114.554 0.116 0.000 2.737 431 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 431 T C 1.352 176.073 174.700 0.035 0.000 1.038 431 T CA 1.071 63.156 62.100 -0.025 0.000 1.144 431 T CB -0.308 68.605 68.868 0.075 0.000 0.866 431 T HN 0.445 8.685 8.240 -0.000 0.000 0.434 432 W N 1.452 122.736 121.300 -0.025 0.000 2.333 432 W HA -0.164 4.496 4.660 -0.000 0.000 0.316 432 W C 1.517 178.030 176.519 -0.011 0.000 1.215 432 W CA 0.554 57.897 57.345 -0.003 0.000 1.278 432 W CB -0.457 28.993 29.460 -0.016 0.000 1.154 432 W HN 0.122 8.302 8.180 -0.000 0.000 0.486 433 L N 1.215 122.183 121.223 -0.424 0.000 2.131 433 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 433 L C 2.445 179.020 176.870 -0.492 0.000 1.092 433 L CA 1.545 55.991 54.840 -0.657 0.000 0.759 433 L CB -1.490 40.116 42.059 -0.755 0.000 0.903 433 L HN 0.063 8.293 8.230 -0.000 0.000 0.435 434 I N -2.319 118.073 120.570 -0.296 0.000 2.233 434 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 434 I C 2.471 178.441 176.117 -0.244 0.000 1.093 434 I CA 1.150 62.321 61.300 -0.215 0.000 1.380 434 I CB -0.392 37.481 38.000 -0.212 0.000 1.067 434 I HN 0.197 8.407 8.210 -0.000 0.000 0.413 435 Y N 2.084 122.171 120.300 -0.356 0.000 2.097 435 Y HA -0.369 4.181 4.550 -0.000 0.000 0.282 435 Y C 2.724 178.364 175.900 -0.433 0.000 1.152 435 Y CA 2.163 60.070 58.100 -0.323 0.000 1.136 435 Y CB -0.156 38.170 38.460 -0.223 0.000 0.975 435 Y HN -0.024 8.256 8.280 -0.000 0.000 0.498 436 K N 0.165 120.116 120.400 -0.747 0.000 2.032 436 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 436 K C 1.666 177.955 176.600 -0.519 0.000 1.048 436 K CA 1.945 57.741 56.287 -0.819 0.000 0.927 436 K CB -0.353 31.484 32.500 -1.105 0.000 0.712 436 K HN 0.398 8.648 8.250 -0.000 0.000 0.441 437 N N 0.021 118.467 118.700 -0.423 0.000 2.550 437 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 437 N C 0.931 176.279 175.510 -0.270 0.000 1.110 437 N CA 1.520 54.403 53.050 -0.279 0.000 0.912 437 N CB 0.362 38.737 38.487 -0.187 0.000 0.968 437 N HN 0.479 8.859 8.380 -0.000 0.000 0.448 438 T N -3.921 110.440 114.554 -0.322 0.000 3.043 438 T HA 0.334 4.684 4.350 -0.000 0.000 0.272 438 T C 1.087 175.597 174.700 -0.316 0.000 0.990 438 T CA -0.267 61.663 62.100 -0.283 0.000 0.897 438 T CB 0.548 69.276 68.868 -0.233 0.000 1.111 438 T HN -0.013 8.227 8.240 -0.000 0.000 0.529 439 K N 0.189 120.321 120.400 -0.447 0.000 2.611 439 K HA 0.372 4.692 4.320 -0.000 0.000 0.209 439 K C 0.618 176.979 176.600 -0.398 0.000 1.658 439 K CA -0.027 55.981 56.287 -0.465 0.000 1.080 439 K CB 0.777 32.835 32.500 -0.737 0.000 1.430 439 K HN 0.207 8.457 8.250 -0.000 0.000 0.596 440 L N 2.711 123.685 121.223 -0.415 0.000 3.017 440 L HA 0.245 4.585 4.340 -0.000 0.000 0.255 440 L C -0.144 176.627 176.870 -0.165 0.000 1.247 440 L CA -0.460 54.234 54.840 -0.244 0.000 1.038 440 L CB 0.875 42.811 42.059 -0.204 0.000 1.380 440 L HN -0.121 8.109 8.230 -0.000 0.000 0.548 441 V N -3.864 115.950 119.914 -0.167 0.000 2.962 441 V HA 0.465 4.585 4.120 -0.000 0.000 0.313 441 V C 0.864 176.904 176.094 -0.090 0.000 1.099 441 V CA -0.926 61.304 62.300 -0.116 0.000 0.971 441 V CB 2.127 33.874 31.823 -0.127 0.000 1.028 441 V HN 0.144 8.334 8.190 -0.000 0.000 0.430 442 K N 1.449 121.812 120.400 -0.061 0.000 2.031 442 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 442 K C 0.508 177.083 176.600 -0.041 0.000 1.049 442 K CA 1.056 57.316 56.287 -0.044 0.000 0.939 442 K CB -0.145 32.337 32.500 -0.029 0.000 0.717 442 K HN 0.593 8.843 8.250 -0.000 0.000 0.438 443 K N 1.486 121.862 120.400 -0.040 0.000 2.425 443 K HA 0.341 4.661 4.320 -0.000 0.000 0.259 443 K C -0.965 175.609 176.600 -0.044 0.000 0.978 443 K CA -0.490 55.780 56.287 -0.028 0.000 0.883 443 K CB 0.731 33.223 32.500 -0.013 0.000 1.110 443 K HN 0.069 8.319 8.250 -0.000 0.000 0.436 444 I N 3.371 123.908 120.570 -0.055 0.000 2.517 444 I HA 0.011 4.181 4.170 -0.000 0.000 0.285 444 I C 0.181 176.259 176.117 -0.064 0.000 1.106 444 I CA 0.061 61.292 61.300 -0.115 0.000 1.402 444 I CB 0.559 38.435 38.000 -0.207 0.000 1.399 444 I HN 0.599 8.809 8.210 -0.000 0.000 0.535 445 D N 6.467 126.824 120.400 -0.072 0.000 2.468 445 D HA 0.086 4.726 4.640 -0.000 0.000 0.218 445 D C 1.062 177.350 176.300 -0.020 0.000 1.155 445 D CA -0.222 53.775 54.000 -0.004 0.000 0.924 445 D CB 0.449 41.245 40.800 -0.007 0.000 1.029 445 D HN 0.413 8.783 8.370 -0.000 0.000 0.515 446 H N 2.287 121.342 119.070 -0.026 0.000 2.390 446 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 446 H C 2.005 177.318 175.328 -0.025 0.000 1.106 446 H CA 2.084 58.118 56.048 -0.024 0.000 1.297 446 H CB 0.181 29.930 29.762 -0.022 0.000 1.375 446 H HN 0.535 8.815 8.280 -0.000 0.000 0.509 447 A N 0.986 123.863 122.820 0.095 0.000 1.908 447 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 447 A C 2.149 179.724 177.584 -0.015 0.000 1.181 447 A CA 1.933 53.989 52.037 0.030 0.000 0.627 447 A CB -0.340 18.671 19.000 0.018 0.000 0.818 447 A HN 0.373 8.523 8.150 -0.000 0.000 0.445 448 K N -0.676 119.716 120.400 -0.014 0.000 2.062 448 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 448 K C 1.900 178.483 176.600 -0.028 0.000 1.051 448 K CA 1.204 57.471 56.287 -0.032 0.000 0.941 448 K CB -0.274 32.247 32.500 0.035 0.000 0.719 448 K HN 0.311 8.561 8.250 -0.000 0.000 0.440 449 V N 1.445 121.347 119.914 -0.020 0.000 2.343 449 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 449 V C 2.235 178.321 176.094 -0.014 0.000 1.051 449 V CA 1.667 63.954 62.300 -0.023 0.000 1.036 449 V CB -0.458 31.302 31.823 -0.104 0.000 0.654 449 V HN 0.288 8.478 8.190 -0.000 0.000 0.451 450 R N -0.056 120.435 120.500 -0.014 0.000 2.091 450 R HA -0.212 4.128 4.340 -0.000 0.000 0.238 450 R C 2.458 178.733 176.300 -0.042 0.000 1.136 450 R CA 1.865 57.963 56.100 -0.004 0.000 0.959 450 R CB -0.373 29.932 30.300 0.009 0.000 0.856 450 R HN 0.479 8.749 8.270 -0.000 0.000 0.437 451 K N -0.015 120.308 120.400 -0.127 0.000 2.032 451 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 451 K C 1.922 178.373 176.600 -0.249 0.000 1.048 451 K CA 1.591 57.745 56.287 -0.223 0.000 0.927 451 K CB -0.048 32.230 32.500 -0.369 0.000 0.712 451 K HN 0.301 8.551 8.250 -0.000 0.000 0.441 452 H N 0.397 119.480 119.070 0.023 0.000 2.428 452 H HA -0.038 4.518 4.556 0.000 0.000 0.296 452 H C 2.049 177.428 175.328 0.085 0.000 1.062 452 H CA 1.086 57.156 56.048 0.037 0.000 1.350 452 H CB 0.096 29.850 29.762 -0.013 0.000 1.403 452 H HN 0.418 8.698 8.280 -0.000 0.000 0.533 453 Q N 0.339 120.219 119.800 0.134 0.000 2.167 453 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 453 Q C 2.432 178.554 176.000 0.204 0.000 0.970 453 Q CA 0.776 56.684 55.803 0.176 0.000 0.855 453 Q CB 0.138 28.940 28.738 0.107 0.000 0.911 453 Q HN 0.337 8.607 8.270 -0.000 0.000 0.438 454 R N 1.110 121.680 120.500 0.116 0.000 2.073 454 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 454 R C 1.738 178.105 176.300 0.110 0.000 1.120 454 R CA 1.308 57.462 56.100 0.091 0.000 0.967 454 R CB 0.142 30.464 30.300 0.037 0.000 0.862 454 R HN 0.022 8.292 8.270 -0.000 0.000 0.436 455 K N -0.418 120.059 120.400 0.127 0.000 2.217 455 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 455 K C 1.820 178.533 176.600 0.189 0.000 1.051 455 K CA 1.144 57.515 56.287 0.141 0.000 0.952 455 K CB -0.178 32.419 32.500 0.162 0.000 0.736 455 K HN 0.148 8.398 8.250 -0.000 0.000 0.453 456 F N 2.467 122.466 119.950 0.082 0.000 2.113 456 F HA -0.150 4.377 4.527 0.000 0.000 0.297 456 F C 1.768 177.605 175.800 0.063 0.000 1.103 456 F CA 1.105 59.146 58.000 0.069 0.000 1.248 456 F CB -0.327 38.712 39.000 0.065 0.000 0.999 456 F HN -0.095 8.205 8.300 -0.000 0.000 0.475 457 L N 0.343 121.584 121.223 0.030 0.000 2.141 457 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 457 L C 2.331 179.215 176.870 0.024 0.000 1.094 457 L CA 2.184 56.993 54.840 -0.052 0.000 0.763 457 L CB -1.864 40.285 42.059 0.151 0.000 0.908 457 L HN 0.425 8.655 8.230 -0.000 0.000 0.437 458 Q N 0.624 120.450 119.800 0.042 0.000 2.084 458 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 458 Q C 2.185 178.188 176.000 0.005 0.000 0.978 458 Q CA 2.048 57.878 55.803 0.045 0.000 0.844 458 Q CB -0.238 28.525 28.738 0.043 0.000 0.898 458 Q HN 0.663 8.933 8.270 -0.000 0.000 0.426 459 A N 0.855 123.648 122.820 -0.044 0.000 1.929 459 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 459 A C 2.036 179.538 177.584 -0.137 0.000 1.176 459 A CA 0.894 52.895 52.037 -0.059 0.000 0.628 459 A CB -0.400 18.587 19.000 -0.021 0.000 0.816 459 A HN 0.471 8.621 8.150 -0.000 0.000 0.444 460 I N -0.278 120.109 120.570 -0.305 0.000 2.179 460 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 460 I C 2.271 178.206 176.117 -0.302 0.000 1.088 460 I CA 1.503 62.567 61.300 -0.394 0.000 1.357 460 I CB -1.385 36.203 38.000 -0.686 0.000 1.051 460 I HN 0.428 8.638 8.210 -0.000 0.000 0.409 461 H N 0.684 119.665 119.070 -0.148 0.000 2.423 461 H HA -0.102 4.454 4.556 0.000 0.000 0.297 461 H C 2.213 177.504 175.328 -0.062 0.000 1.075 461 H CA 1.103 57.098 56.048 -0.088 0.000 1.342 461 H CB 0.085 29.804 29.762 -0.072 0.000 1.395 461 H HN 0.482 8.762 8.280 -0.000 0.000 0.530 462 Q N 0.193 120.015 119.800 0.035 0.000 2.079 462 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 462 Q C 2.557 178.552 176.000 -0.008 0.000 0.974 462 Q CA 0.814 56.625 55.803 0.014 0.000 0.840 462 Q CB 0.059 28.800 28.738 0.005 0.000 0.898 462 Q HN 0.376 8.646 8.270 -0.000 0.000 0.430 463 L N 0.079 121.280 121.223 -0.037 0.000 2.141 463 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 463 L C 2.404 179.252 176.870 -0.036 0.000 1.094 463 L CA 1.067 55.883 54.840 -0.039 0.000 0.763 463 L CB -0.256 41.769 42.059 -0.058 0.000 0.908 463 L HN 0.176 8.406 8.230 -0.000 0.000 0.437 464 R N -0.785 119.688 120.500 -0.045 0.000 2.092 464 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 464 R C 2.500 178.801 176.300 0.001 0.000 1.119 464 R CA 1.413 57.497 56.100 -0.028 0.000 0.970 464 R CB -0.289 29.996 30.300 -0.026 0.000 0.864 464 R HN 0.229 8.499 8.270 -0.000 0.000 0.440 465 S N 0.327 116.036 115.700 0.015 0.000 2.368 465 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 465 S C 2.075 176.677 174.600 0.004 0.000 1.030 465 S CA 1.147 59.356 58.200 0.015 0.000 0.999 465 S CB -0.074 63.137 63.200 0.019 0.000 0.844 465 S HN 0.076 8.386 8.310 -0.000 0.000 0.459 466 V N 1.948 121.861 119.914 -0.002 0.000 2.307 466 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 466 V C 2.380 178.469 176.094 -0.007 0.000 1.045 466 V CA 1.802 64.099 62.300 -0.005 0.000 1.024 466 V CB -0.537 31.282 31.823 -0.007 0.000 0.651 466 V HN 0.442 8.632 8.190 -0.000 0.000 0.449 467 K N -0.241 120.154 120.400 -0.010 0.000 2.063 467 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 467 K C 2.193 178.788 176.600 -0.007 0.000 1.048 467 K CA 1.891 58.172 56.287 -0.010 0.000 0.928 467 K CB -0.193 32.299 32.500 -0.014 0.000 0.713 467 K HN 0.371 8.621 8.250 -0.000 0.000 0.442 468 M N 0.188 119.786 119.600 -0.004 0.000 2.175 468 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 468 M C 2.107 178.405 176.300 -0.003 0.000 1.063 468 M CA 1.524 56.824 55.300 -0.001 0.000 1.119 468 M CB -0.196 32.406 32.600 0.004 0.000 1.377 468 M HN 0.160 8.450 8.290 -0.000 0.000 0.415 469 E N 0.625 120.823 120.200 -0.003 0.000 2.150 469 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 469 E C 1.892 178.487 176.600 -0.008 0.000 0.985 469 E CA 1.355 57.752 56.400 -0.005 0.000 0.814 469 E CB -0.037 29.661 29.700 -0.004 0.000 0.752 469 E HN 0.315 8.675 8.360 -0.000 0.000 0.466 470 Q N 0.510 120.305 119.800 -0.009 0.000 2.119 470 Q HA -0.028 4.312 4.340 -0.000 0.000 0.201 470 Q C 2.001 177.992 176.000 -0.015 0.000 0.972 470 Q CA 1.645 57.441 55.803 -0.012 0.000 0.847 470 Q CB -0.047 28.684 28.738 -0.012 0.000 0.903 470 Q HN 0.220 8.490 8.270 -0.000 0.000 0.433 471 R N -0.144 120.349 120.500 -0.013 0.000 2.096 471 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 471 R C 2.272 178.564 176.300 -0.014 0.000 1.127 471 R CA 1.457 57.549 56.100 -0.014 0.000 0.968 471 R CB -0.209 30.086 30.300 -0.009 0.000 0.861 471 R HN 0.221 8.491 8.270 -0.000 0.000 0.440 472 K N 1.192 121.586 120.400 -0.011 0.000 2.025 472 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 472 K C 2.092 178.683 176.600 -0.015 0.000 1.049 472 K CA 1.094 57.375 56.287 -0.011 0.000 0.933 472 K CB -0.065 32.430 32.500 -0.007 0.000 0.714 472 K HN 0.073 8.323 8.250 -0.000 0.000 0.438 473 L N 1.313 122.527 121.223 -0.015 0.000 2.042 473 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 473 L C 2.161 179.017 176.870 -0.024 0.000 1.076 473 L CA 1.232 56.062 54.840 -0.017 0.000 0.749 473 L CB -0.614 41.436 42.059 -0.016 0.000 0.893 473 L HN 0.280 8.510 8.230 -0.000 0.000 0.432 474 N N -0.156 118.527 118.700 -0.028 0.000 2.120 474 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 474 N C 1.545 177.026 175.510 -0.048 0.000 1.024 474 N CA 1.608 54.633 53.050 -0.041 0.000 0.852 474 N CB -0.377 38.084 38.487 -0.044 0.000 1.003 474 N HN 0.331 8.711 8.380 -0.000 0.000 0.424 475 D N 0.443 120.820 120.400 -0.037 0.000 2.224 475 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 475 D C 1.775 178.053 176.300 -0.036 0.000 0.965 475 D CA 0.704 54.681 54.000 -0.037 0.000 0.852 475 D CB 0.180 40.967 40.800 -0.023 0.000 0.947 475 D HN 0.276 8.646 8.370 -0.000 0.000 0.494 476 Q N -0.332 119.451 119.800 -0.029 0.000 2.079 476 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 476 Q C 2.185 178.167 176.000 -0.029 0.000 0.974 476 Q CA 1.379 57.167 55.803 -0.025 0.000 0.840 476 Q CB -0.106 28.621 28.738 -0.019 0.000 0.898 476 Q HN 0.324 8.594 8.270 -0.000 0.000 0.430 477 A N 1.204 124.004 122.820 -0.033 0.000 1.930 477 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 477 A C 1.579 179.137 177.584 -0.042 0.000 1.175 477 A CA 1.480 53.497 52.037 -0.034 0.000 0.627 477 A CB -0.599 18.380 19.000 -0.034 0.000 0.815 477 A HN 0.401 8.551 8.150 -0.000 0.000 0.443 478 N N -0.785 117.880 118.700 -0.058 0.000 2.381 478 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 478 N C 1.405 176.881 175.510 -0.058 0.000 1.025 478 N CA 1.383 54.391 53.050 -0.070 0.000 0.888 478 N CB -0.123 38.302 38.487 -0.104 0.000 0.965 478 N HN 0.446 8.826 8.380 -0.000 0.000 0.438 479 T N 1.069 115.590 114.554 -0.055 0.000 2.812 479 T HA -0.056 4.294 4.350 -0.000 0.000 0.264 479 T C 1.861 176.538 174.700 -0.038 0.000 1.042 479 T CA 0.523 62.587 62.100 -0.059 0.000 1.140 479 T CB -0.158 68.684 68.868 -0.043 0.000 0.870 479 T HN 0.074 8.314 8.240 -0.000 0.000 0.445 480 L N 1.054 122.261 121.223 -0.026 0.000 2.046 480 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 480 L C 2.490 179.356 176.870 -0.006 0.000 1.077 480 L CA 1.334 56.166 54.840 -0.014 0.000 0.747 480 L CB -0.538 41.514 42.059 -0.012 0.000 0.896 480 L HN 0.080 8.310 8.230 -0.000 0.000 0.432 481 V N -0.539 119.370 119.914 -0.008 0.000 2.295 481 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 481 V C 2.200 178.307 176.094 0.023 0.000 1.049 481 V CA 1.887 64.192 62.300 0.008 0.000 1.024 481 V CB -0.704 31.122 31.823 0.004 0.000 0.648 481 V HN 0.443 8.633 8.190 -0.000 0.000 0.447 482 D N -0.062 120.341 120.400 0.006 0.000 2.104 482 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 482 D C 1.991 178.311 176.300 0.034 0.000 0.994 482 D CA 1.263 55.273 54.000 0.016 0.000 0.830 482 D CB -0.315 40.416 40.800 -0.114 0.000 0.959 482 D HN 0.345 8.715 8.370 -0.000 0.000 0.452 483 L N 0.910 122.140 121.223 0.012 0.000 2.046 483 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 483 L C 2.094 178.980 176.870 0.027 0.000 1.077 483 L CA 1.795 56.648 54.840 0.021 0.000 0.747 483 L CB -0.759 41.306 42.059 0.009 0.000 0.896 483 L HN -0.031 8.199 8.230 -0.000 0.000 0.432 484 A N -0.681 122.153 122.820 0.024 0.000 1.898 484 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 484 A C 2.281 179.887 177.584 0.036 0.000 1.181 484 A CA 1.746 53.798 52.037 0.025 0.000 0.620 484 A CB -0.525 18.488 19.000 0.021 0.000 0.819 484 A HN 0.501 8.651 8.150 -0.000 0.000 0.442 485 K N -0.139 120.292 120.400 0.052 0.000 2.442 485 K HA -0.095 4.225 4.320 -0.000 0.000 0.198 485 K C 1.889 178.528 176.600 0.064 0.000 1.044 485 K CA 1.445 57.773 56.287 0.069 0.000 0.948 485 K CB -0.303 32.258 32.500 0.103 0.000 0.762 485 K HN 0.772 9.022 8.250 -0.000 0.000 0.472 486 T N -1.450 113.136 114.554 0.054 0.000 2.995 486 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 486 T C 1.669 176.380 174.700 0.018 0.000 1.091 486 T CA 0.531 62.654 62.100 0.038 0.000 1.128 486 T CB 0.082 68.973 68.868 0.037 0.000 0.891 486 T HN -0.007 8.233 8.240 -0.000 0.000 0.492 487 Q N 0.572 120.384 119.800 0.020 0.000 2.378 487 Q HA 0.328 4.668 4.340 -0.000 0.000 0.205 487 Q C 1.108 177.114 176.000 0.010 0.000 0.954 487 Q CA 0.137 55.947 55.803 0.012 0.000 0.901 487 Q CB -0.380 28.366 28.738 0.013 0.000 0.981 487 Q HN 0.591 8.861 8.270 -0.000 0.000 0.483 491 H N -1.220 117.916 119.070 0.110 0.000 2.652 491 H HA 0.212 4.768 4.556 -0.000 0.000 0.274 491 H C -0.194 175.102 175.328 -0.055 0.000 1.021 491 H CA -0.153 55.884 56.048 -0.018 0.000 1.187 491 H CB 0.339 30.093 29.762 -0.014 0.000 1.505 491 H HN 0.303 8.583 8.280 -0.000 0.000 0.530 492 H N 0.107 119.183 119.070 0.010 0.000 2.690 492 H HA 0.143 4.699 4.556 -0.000 0.000 0.365 492 H C -0.146 175.164 175.328 -0.029 0.000 1.142 492 H CA 0.231 56.240 56.048 -0.064 0.000 1.417 492 H CB 0.947 30.653 29.762 -0.093 0.000 1.446 492 H HN 0.414 8.694 8.280 -0.000 0.000 0.599 493 H N 0.033 119.118 119.070 0.024 0.000 2.928 493 H HA 0.410 4.966 4.556 -0.000 0.000 0.371 493 H C -0.657 174.636 175.328 -0.059 0.000 1.186 493 H CA -0.705 55.360 56.048 0.029 0.000 1.134 493 H CB 2.154 31.946 29.762 0.050 0.000 1.824 493 H HN 0.732 9.012 8.280 -0.000 0.000 0.554 494 H N 0.000 119.165 119.070 0.158 0.000 2.539 494 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 494 H CA 0.000 56.084 56.048 0.060 0.000 1.023 494 H CB 0.000 29.795 29.762 0.055 0.000 1.292 494 H HN 0.000 8.280 8.280 -0.000 0.000 0.496