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 2kmm_1_A DATA FIRST_RESID 417 DATA SEQUENCE MEVMVFTPKG EIKRLPQGAT ALDFAYSLHS DLGDHCIGAK VNHKLVPLSY DATA SEQUENCE VLNSGDQVEV LSSKSLEHHH HHH 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 417 M HA 0.000 4.473 4.480 -0.012 0.000 0.000 417 M C 0.000 176.290 176.300 -0.017 0.000 0.000 417 M CA 0.000 55.292 55.300 -0.014 0.000 0.000 417 M CB 0.000 32.592 32.600 -0.013 0.000 0.000 418 E N 1.566 121.755 120.200 -0.018 0.000 2.342 418 E HA 0.135 4.471 4.350 -0.022 0.000 0.257 418 E C -0.139 176.443 176.600 -0.029 0.000 1.150 418 E CA -0.864 55.522 56.400 -0.023 0.000 0.926 418 E CB 0.994 30.680 29.700 -0.024 0.000 1.074 418 E HN 0.018 8.368 8.360 -0.017 0.000 0.449 419 V N -2.081 117.810 119.914 -0.038 0.000 2.495 419 V HA 0.416 4.512 4.120 -0.040 0.000 0.298 419 V C -1.538 174.507 176.094 -0.081 0.000 1.031 419 V CA -1.660 60.610 62.300 -0.049 0.000 0.871 419 V CB 1.494 33.289 31.823 -0.048 0.000 0.988 419 V HN 0.526 8.696 8.190 -0.035 0.000 0.432 420 M N 6.826 126.365 119.600 -0.102 0.000 2.188 420 M HA 0.223 4.576 4.480 -0.212 0.000 0.357 420 M C -1.532 174.585 176.300 -0.305 0.000 1.204 420 M CA -0.112 55.062 55.300 -0.210 0.000 1.095 420 M CB 0.905 33.387 32.600 -0.196 0.000 1.604 420 M HN 0.565 8.814 8.290 -0.068 0.000 0.464 421 V N -1.457 118.189 119.914 -0.447 0.000 3.102 421 V HA 0.690 4.655 4.120 -0.258 0.000 0.312 421 V C -2.147 173.529 176.094 -0.695 0.000 1.135 421 V CA -3.010 59.030 62.300 -0.433 0.000 1.022 421 V CB 3.540 35.151 31.823 -0.353 0.000 1.056 421 V HN -0.023 7.919 8.190 -0.412 0.000 0.436 422 F N -1.588 118.303 119.950 -0.098 0.000 2.532 422 F HA 0.892 5.600 4.527 0.014 -0.172 0.321 422 F C 0.176 175.961 175.800 -0.026 0.000 1.089 422 F CA -1.952 56.030 58.000 -0.030 0.000 0.926 422 F CB 3.884 42.872 39.000 -0.020 0.000 1.168 422 F HN -0.228 8.120 8.300 0.080 0.000 0.459 423 T N -0.646 114.050 114.554 0.238 0.000 2.910 423 T HA 0.791 5.437 4.350 0.219 -0.164 0.279 423 T C 0.095 174.898 174.700 0.171 0.000 0.989 423 T CA -3.697 58.546 62.100 0.238 0.000 0.968 423 T CB 1.056 70.110 68.868 0.309 0.000 1.135 423 T HN -0.212 8.179 8.240 0.251 0.000 0.562 424 P HA -0.120 4.348 4.420 0.080 0.000 0.217 424 P C 0.334 177.691 177.300 0.095 0.000 1.148 424 P CA 1.854 65.014 63.100 0.099 0.000 0.828 424 P CB -0.025 31.729 31.700 0.090 0.000 0.783 425 K N -5.060 115.404 120.400 0.106 0.000 2.487 425 K HA -0.010 4.355 4.320 0.075 0.000 0.192 425 K C 0.759 177.420 176.600 0.101 0.000 1.027 425 K CA -0.042 56.300 56.287 0.091 0.000 1.054 425 K CB 0.111 32.663 32.500 0.088 0.000 0.824 425 K HN -0.430 7.872 8.250 0.122 0.020 0.510 426 G N -2.209 106.672 108.800 0.134 0.000 2.159 426 G HA2 -0.406 3.677 3.960 0.206 0.000 0.256 426 G HA3 -0.406 3.625 3.960 0.118 0.000 0.256 426 G C -0.488 174.541 174.900 0.215 0.000 0.977 426 G CA 0.063 45.264 45.100 0.170 0.000 0.652 426 G HN -0.038 8.130 8.290 0.145 0.210 0.531 427 E N 0.907 121.209 120.200 0.170 0.000 2.404 427 E HA -0.025 4.394 4.350 0.115 0.000 0.261 427 E C -0.597 176.071 176.600 0.113 0.000 1.074 427 E CA -0.915 55.562 56.400 0.128 0.000 0.917 427 E CB 0.801 30.556 29.700 0.091 0.000 0.965 427 E HN -0.373 8.023 8.360 0.155 0.057 0.433 428 I N 3.873 124.473 120.570 0.050 0.000 2.325 428 I HA 0.127 4.158 4.170 -0.232 0.000 0.291 428 I C -0.111 175.963 176.117 -0.071 0.000 1.019 428 I CA -1.536 59.717 61.300 -0.078 0.000 1.302 428 I CB -0.936 37.035 38.000 -0.048 0.000 1.401 428 I HN 0.155 8.400 8.210 0.058 0.000 0.485 429 K N 8.172 128.503 120.400 -0.115 0.000 2.579 429 K HA 0.350 4.667 4.320 -0.006 0.000 0.250 429 K C -1.742 174.824 176.600 -0.056 0.000 0.952 429 K CA -1.993 54.289 56.287 -0.008 0.000 0.857 429 K CB 1.622 34.234 32.500 0.187 0.000 1.123 429 K HN -0.045 8.051 8.250 -0.256 0.000 0.433 430 R N 3.726 124.198 120.500 -0.046 0.000 2.349 430 R HA 0.364 4.789 4.340 -0.091 -0.139 0.299 430 R C -0.493 175.801 176.300 -0.009 0.000 1.027 430 R CA -0.408 55.660 56.100 -0.053 0.000 0.958 430 R CB 1.193 31.463 30.300 -0.050 0.000 1.047 430 R HN 0.333 8.583 8.270 -0.033 0.000 0.468 431 L N 2.937 124.154 121.223 -0.010 0.000 2.354 431 L HA 0.610 4.967 4.340 0.030 0.000 0.269 431 L C -2.171 174.698 176.870 -0.003 0.000 1.005 431 L CA -3.537 51.312 54.840 0.017 0.000 0.819 431 L CB 2.557 44.640 42.059 0.041 0.000 1.311 431 L HN 0.318 8.527 8.230 -0.036 0.000 0.423 432 P HA 0.004 4.417 4.420 -0.012 0.000 0.272 432 P C -1.580 175.713 177.300 -0.012 0.000 1.230 432 P CA -1.020 62.075 63.100 -0.008 0.000 0.788 432 P CB 0.623 32.319 31.700 -0.006 0.000 0.949 433 Q N 1.927 121.717 119.800 -0.017 0.000 2.315 433 Q HA -0.358 3.966 4.340 -0.027 0.000 0.289 433 Q C 1.373 177.359 176.000 -0.023 0.000 1.044 433 Q CA 2.089 57.879 55.803 -0.022 0.000 0.920 433 Q CB 0.068 28.793 28.738 -0.021 0.000 1.214 433 Q HN 0.045 8.305 8.270 -0.016 0.000 0.392 434 G N 3.283 112.064 108.800 -0.032 0.000 2.143 434 G HA2 -0.459 3.474 3.960 -0.046 0.000 0.249 434 G HA3 -0.459 3.485 3.960 -0.027 0.000 0.249 434 G C -0.930 173.955 174.900 -0.024 0.000 0.981 434 G CA -0.437 44.643 45.100 -0.033 0.000 0.665 434 G HN 0.437 8.704 8.290 -0.039 0.000 0.528 435 A N 0.432 123.241 122.820 -0.017 0.000 2.425 435 A HA 0.028 4.361 4.320 0.021 0.000 0.242 435 A C -1.276 176.312 177.584 0.006 0.000 1.077 435 A CA 0.109 52.151 52.037 0.009 0.000 0.781 435 A CB 0.854 19.867 19.000 0.022 0.000 1.020 435 A HN -0.423 7.663 8.150 -0.023 0.050 0.494 436 T N -4.122 110.460 114.554 0.046 0.000 2.888 436 T HA 0.548 5.045 4.350 0.018 -0.136 0.288 436 T C 0.536 175.304 174.700 0.113 0.000 1.063 436 T CA -2.205 59.928 62.100 0.055 0.000 1.010 436 T CB 3.029 71.930 68.868 0.056 0.000 1.214 436 T HN -0.305 7.977 8.240 0.070 0.000 0.533 437 A N 0.131 123.028 122.820 0.129 0.000 1.978 437 A HA -0.168 4.265 4.320 0.189 0.000 0.220 437 A C 1.797 179.472 177.584 0.151 0.000 1.170 437 A CA 3.124 55.257 52.037 0.161 0.000 0.636 437 A CB -0.582 18.503 19.000 0.142 0.000 0.810 437 A HN 0.312 8.535 8.150 0.123 0.000 0.448 438 L N -2.560 118.732 121.223 0.115 0.000 2.046 438 L HA -0.429 3.899 4.340 -0.019 0.000 0.208 438 L C 1.610 178.584 176.870 0.174 0.000 1.077 438 L CA 2.806 57.698 54.840 0.087 0.000 0.747 438 L CB -0.537 41.609 42.059 0.145 0.000 0.896 438 L HN -0.266 8.015 8.230 0.112 0.016 0.432 439 D N -0.638 119.898 120.400 0.227 0.000 2.117 439 D HA -0.328 4.536 4.640 0.373 0.000 0.197 439 D C 2.092 178.524 176.300 0.220 0.000 0.987 439 D CA 2.874 57.029 54.000 0.258 0.000 0.829 439 D CB -0.097 40.800 40.800 0.161 0.000 0.961 439 D HN -0.838 7.556 8.370 0.179 0.084 0.460 440 F N 0.786 120.762 119.950 0.045 0.000 2.134 440 F HA -0.315 4.214 4.527 0.003 0.000 0.299 440 F C 0.965 176.750 175.800 -0.025 0.000 1.097 440 F CA 2.762 60.764 58.000 0.005 0.000 1.264 440 F CB -0.260 38.738 39.000 -0.004 0.000 1.001 440 F HN -0.618 7.868 8.300 0.310 0.000 0.479 441 A N -0.894 121.816 122.820 -0.182 0.000 1.908 441 A HA -0.406 3.654 4.320 -0.434 0.000 0.218 441 A C 1.870 179.220 177.584 -0.390 0.000 1.181 441 A CA 3.140 54.957 52.037 -0.367 0.000 0.627 441 A CB -1.109 17.688 19.000 -0.339 0.000 0.818 441 A HN -0.269 7.901 8.150 0.032 0.000 0.445 442 Y N -3.318 116.894 120.300 -0.146 0.000 2.224 442 Y HA -0.121 4.505 4.550 -0.106 -0.140 0.289 442 Y C 2.008 177.797 175.900 -0.185 0.000 1.146 442 Y CA 2.716 60.741 58.100 -0.126 0.000 1.182 442 Y CB -0.399 38.017 38.460 -0.073 0.000 0.983 442 Y HN -0.550 7.621 8.280 -0.177 0.003 0.524 443 S N -1.548 114.099 115.700 -0.087 0.000 2.370 443 S HA -0.315 4.105 4.470 -0.084 0.000 0.226 443 S C 1.390 175.793 174.600 -0.328 0.000 1.033 443 S CA 2.891 60.989 58.200 -0.170 0.000 1.011 443 S CB 0.179 63.285 63.200 -0.157 0.000 0.852 443 S HN -0.567 7.593 8.310 -0.073 0.106 0.457 444 L N -0.155 120.759 121.223 -0.514 0.000 1.950 444 L HA -0.210 3.752 4.340 -0.630 0.000 0.210 444 L C 0.799 177.155 176.870 -0.857 0.000 1.079 444 L CA 2.543 56.996 54.840 -0.646 0.000 0.754 444 L CB 0.424 42.154 42.059 -0.548 0.000 0.889 444 L HN -0.656 7.206 8.230 -0.606 0.005 0.433 445 H N -6.812 112.177 119.070 -0.135 0.000 2.947 445 H HA 0.323 4.855 4.556 -0.040 0.000 0.290 445 H C -1.023 174.277 175.328 -0.047 0.000 1.430 445 H CA -0.872 55.137 56.048 -0.065 0.000 1.189 445 H CB 3.524 33.255 29.762 -0.052 0.000 1.875 445 H HN -0.710 7.434 8.280 -0.227 0.000 0.568 446 S N -0.850 114.933 115.700 0.139 0.000 2.527 446 S HA -0.099 4.447 4.470 0.126 0.000 0.225 446 S C 1.247 175.852 174.600 0.007 0.000 1.046 446 S CA 2.502 60.756 58.200 0.089 0.000 0.929 446 S CB 0.604 63.860 63.200 0.093 0.000 0.851 446 S HN 0.091 8.511 8.310 0.182 0.000 0.565 447 D N 1.919 122.327 120.400 0.014 0.000 2.097 447 D HA -0.234 4.328 4.640 -0.130 0.000 0.195 447 D C 1.670 177.960 176.300 -0.018 0.000 0.989 447 D CA 2.900 56.880 54.000 -0.033 0.000 0.827 447 D CB -0.363 40.469 40.800 0.053 0.000 0.966 447 D HN 0.078 8.477 8.370 0.048 0.000 0.456 448 L N -1.292 119.966 121.223 0.058 0.000 2.046 448 L HA -0.204 4.244 4.340 0.180 0.000 0.208 448 L C 2.482 179.353 176.870 0.002 0.000 1.077 448 L CA 2.938 57.829 54.840 0.085 0.000 0.747 448 L CB -1.096 41.005 42.059 0.069 0.000 0.896 448 L HN 0.166 8.432 8.230 0.060 0.000 0.432 449 G N -2.746 106.005 108.800 -0.081 0.000 2.422 449 G HA2 -0.372 3.472 3.960 -0.194 0.000 0.218 449 G HA3 -0.372 3.382 3.960 -0.343 0.000 0.218 449 G C 1.633 176.366 174.900 -0.278 0.000 1.146 449 G CA 1.951 46.913 45.100 -0.231 0.000 0.769 449 G HN 0.163 8.432 8.290 -0.034 0.000 0.547 450 D N -1.024 119.213 120.400 -0.272 0.000 2.312 450 D HA -0.176 4.318 4.640 -0.244 0.000 0.211 450 D C 0.144 176.264 176.300 -0.300 0.000 0.964 450 D CA 1.381 55.205 54.000 -0.293 0.000 0.877 450 D CB -0.341 40.269 40.800 -0.317 0.000 0.924 450 D HN -0.141 8.082 8.370 -0.230 0.010 0.515 451 H N -2.510 116.516 119.070 -0.074 0.000 2.519 451 H HA 0.174 4.694 4.556 -0.060 0.000 0.289 451 H C -0.412 174.879 175.328 -0.062 0.000 1.040 451 H CA -1.638 54.373 56.048 -0.062 0.000 1.165 451 H CB -0.520 29.210 29.762 -0.053 0.000 1.462 451 H HN -0.507 7.503 8.280 -0.149 0.181 0.555 452 C N -1.846 117.455 119.300 0.002 0.000 2.624 452 C HA 0.108 4.764 4.460 0.009 -0.191 0.397 452 C C 1.275 176.264 174.990 -0.002 0.000 1.331 452 C CA -0.567 58.444 59.018 -0.011 0.000 1.716 452 C CB 0.722 28.426 27.740 -0.061 0.000 2.452 452 C HN -0.656 7.345 8.230 -0.067 0.188 0.586 453 I N 2.380 122.954 120.570 0.007 0.000 3.883 453 I HA 0.231 4.403 4.170 0.003 0.000 0.326 453 I C -0.510 175.609 176.117 0.002 0.000 1.283 453 I CA -0.536 60.766 61.300 0.003 0.000 1.161 453 I CB -0.017 37.983 38.000 0.001 0.000 1.012 453 I HN 0.236 8.453 8.210 0.011 0.000 0.421 454 G N -0.410 108.392 108.800 0.004 0.000 2.428 454 G HA2 0.068 4.032 3.960 0.006 0.000 0.304 454 G HA3 0.068 4.029 3.960 0.002 0.000 0.304 454 G C -2.962 171.946 174.900 0.012 0.000 1.303 454 G CA 0.612 45.715 45.100 0.006 0.000 0.825 454 G HN -0.928 7.307 8.290 0.005 0.058 0.484 455 A N -2.437 120.388 122.820 0.007 0.000 2.549 455 A HA 0.444 4.784 4.320 0.032 0.000 0.297 455 A C -2.625 174.945 177.584 -0.022 0.000 1.061 455 A CA -0.334 51.712 52.037 0.014 0.000 0.690 455 A CB 3.452 22.472 19.000 0.034 0.000 1.287 455 A HN 0.305 8.454 8.150 -0.003 0.000 0.402 456 K N 1.714 122.096 120.400 -0.029 0.000 2.541 456 K HA 0.522 4.788 4.320 -0.089 0.000 0.250 456 K C -2.232 174.303 176.600 -0.108 0.000 0.950 456 K CA -0.541 55.703 56.287 -0.071 0.000 0.805 456 K CB 3.850 36.321 32.500 -0.050 0.000 1.166 456 K HN 0.209 8.456 8.250 -0.004 0.000 0.430 457 V N 5.087 124.912 119.914 -0.150 0.000 2.540 457 V HA 0.586 4.785 4.120 -0.148 -0.168 0.302 457 V C -0.171 175.836 176.094 -0.146 0.000 1.035 457 V CA -2.084 60.126 62.300 -0.151 0.000 0.873 457 V CB 2.992 34.733 31.823 -0.136 0.000 0.992 457 V HN 0.376 8.461 8.190 -0.174 0.000 0.428 458 N N 8.494 127.104 118.700 -0.150 0.000 2.740 458 N HA -0.418 4.267 4.740 -0.092 0.000 0.248 458 N C -1.149 174.350 175.510 -0.019 0.000 1.062 458 N CA 1.390 54.389 53.050 -0.084 0.000 0.704 458 N CB -0.896 37.583 38.487 -0.013 0.000 0.968 458 N HN 0.673 8.951 8.380 -0.171 0.000 0.547 459 H N -8.317 110.732 119.070 -0.034 0.000 3.141 459 H HA -0.340 4.201 4.556 -0.025 0.000 0.260 459 H C -1.551 173.750 175.328 -0.044 0.000 1.132 459 H CA 2.048 58.078 56.048 -0.031 0.000 1.171 459 H CB -1.337 28.411 29.762 -0.023 0.000 1.274 459 H HN 0.275 8.261 8.280 -0.482 0.005 0.329 460 K N -0.723 119.675 120.400 -0.003 0.000 2.259 460 K HA 0.216 4.528 4.320 -0.013 0.000 0.249 460 K C -1.582 174.958 176.600 -0.101 0.000 0.942 460 K CA -1.557 54.704 56.287 -0.043 0.000 0.816 460 K CB 2.383 34.846 32.500 -0.062 0.000 1.155 460 K HN -0.280 7.712 8.250 -0.053 0.226 0.428 461 L N 2.818 123.988 121.223 -0.088 0.000 2.426 461 L HA -0.005 4.279 4.340 -0.094 0.000 0.271 461 L C 0.218 176.981 176.870 -0.179 0.000 1.169 461 L CA 0.397 55.176 54.840 -0.103 0.000 0.836 461 L CB -0.597 41.425 42.059 -0.061 0.000 1.112 461 L HN 0.322 8.516 8.230 -0.061 0.000 0.465 462 V N 0.908 120.703 119.914 -0.199 0.000 3.048 462 V HA 0.480 4.440 4.120 -0.266 0.000 0.303 462 V C -2.626 173.404 176.094 -0.107 0.000 1.214 462 V CA -3.531 58.592 62.300 -0.296 0.000 0.984 462 V CB 1.976 33.343 31.823 -0.759 0.000 1.054 462 V HN -0.131 7.974 8.190 -0.141 0.000 0.430 463 P HA 0.115 4.551 4.420 0.027 0.000 0.272 463 P C 0.302 177.663 177.300 0.101 0.000 1.240 463 P CA -0.591 62.542 63.100 0.055 0.000 0.791 463 P CB 0.825 32.574 31.700 0.081 0.000 0.978 464 L N 0.669 121.938 121.223 0.076 0.000 2.046 464 L HA -0.308 4.084 4.340 0.085 0.000 0.208 464 L C 1.106 178.039 176.870 0.106 0.000 1.077 464 L CA 2.968 57.857 54.840 0.082 0.000 0.747 464 L CB -0.977 41.114 42.059 0.053 0.000 0.896 464 L HN 0.260 8.523 8.230 0.055 0.000 0.432 465 S N -4.801 110.957 115.700 0.096 0.000 2.720 465 S HA -0.230 4.277 4.470 0.063 0.000 0.222 465 S C -0.556 174.098 174.600 0.090 0.000 0.958 465 S CA 0.331 58.576 58.200 0.076 0.000 0.943 465 S CB -1.059 62.173 63.200 0.054 0.000 0.779 465 S HN -0.258 8.103 8.310 0.085 0.000 0.526 466 Y N 3.732 124.038 120.300 0.011 0.000 2.511 466 Y HA -0.228 4.324 4.550 0.003 0.000 0.332 466 Y C -1.106 174.796 175.900 0.003 0.000 1.177 466 Y CA 1.063 59.166 58.100 0.004 0.000 1.422 466 Y CB 1.010 39.469 38.460 -0.001 0.000 1.271 466 Y HN -0.621 7.568 8.280 0.240 0.236 0.550 467 V N 7.374 126.817 119.914 -0.784 0.000 2.555 467 V HA -0.096 4.012 4.120 -0.252 -0.140 0.286 467 V C -0.005 175.770 176.094 -0.532 0.000 1.044 467 V CA -0.022 61.970 62.300 -0.514 0.000 1.026 467 V CB 0.473 32.047 31.823 -0.415 0.000 0.981 467 V HN -0.071 7.522 8.190 -0.994 0.000 0.480 468 L N 7.602 128.720 121.223 -0.176 0.000 2.397 468 L HA -0.070 4.313 4.340 0.072 0.000 0.271 468 L C -0.781 176.051 176.870 -0.064 0.000 1.148 468 L CA 0.096 54.907 54.840 -0.048 0.000 0.825 468 L CB 0.293 42.327 42.059 -0.042 0.000 1.117 468 L HN -0.380 7.778 8.230 -0.120 0.000 0.456 469 N N -0.128 118.571 118.700 -0.000 0.000 2.335 469 N HA 0.183 4.906 4.740 -0.028 0.000 0.304 469 N C -0.794 174.716 175.510 -0.001 0.000 1.135 469 N CA -1.317 51.733 53.050 -0.001 0.000 0.817 469 N CB 2.585 41.098 38.487 0.043 0.000 1.294 469 N HN -0.019 8.394 8.380 0.055 0.000 0.497 470 S N 0.099 115.800 115.700 0.000 0.000 2.593 470 S HA 0.066 4.715 4.470 -0.017 -0.189 0.269 470 S C 2.092 176.731 174.600 0.064 0.000 1.334 470 S CA 0.833 59.040 58.200 0.012 0.000 1.015 470 S CB 0.846 64.052 63.200 0.010 0.000 0.912 470 S HN 0.063 8.371 8.310 -0.003 0.000 0.541 471 G N 4.951 113.833 108.800 0.136 0.000 2.507 471 G HA2 -0.466 3.721 3.960 0.378 0.000 0.240 471 G HA3 -0.466 3.575 3.960 0.135 0.000 0.240 471 G C -0.465 174.546 174.900 0.186 0.000 1.119 471 G CA 0.497 45.727 45.100 0.215 0.000 0.664 471 G HN 0.323 8.687 8.290 0.123 0.000 0.516 472 D N 2.174 122.638 120.400 0.107 0.000 2.399 472 D HA 0.071 4.744 4.640 0.054 0.000 0.241 472 D C -0.652 175.684 176.300 0.061 0.000 1.133 472 D CA 0.221 54.259 54.000 0.064 0.000 0.890 472 D CB 0.875 41.700 40.800 0.040 0.000 1.201 472 D HN -0.271 8.015 8.370 0.080 0.133 0.432 473 Q N 2.042 121.849 119.800 0.012 0.000 2.259 473 Q HA 0.118 4.605 4.340 0.075 -0.102 0.249 473 Q C -1.343 174.574 176.000 -0.137 0.000 0.914 473 Q CA 0.399 56.190 55.803 -0.021 0.000 0.904 473 Q CB 1.619 30.320 28.738 -0.062 0.000 1.213 473 Q HN 0.242 8.505 8.270 -0.012 0.000 0.428 474 V N 5.588 125.367 119.914 -0.225 0.000 2.495 474 V HA 0.313 4.300 4.120 -0.221 0.000 0.298 474 V C -1.996 174.008 176.094 -0.151 0.000 1.031 474 V CA -1.175 60.929 62.300 -0.328 0.000 0.871 474 V CB 1.690 33.025 31.823 -0.813 0.000 0.988 474 V HN 0.087 8.150 8.190 -0.212 0.000 0.432 475 E N 7.135 127.315 120.200 -0.033 0.000 2.265 475 E HA 0.324 4.788 4.350 0.190 0.000 0.262 475 E C -1.962 174.704 176.600 0.110 0.000 0.889 475 E CA -1.843 54.607 56.400 0.084 0.000 0.789 475 E CB 3.255 32.959 29.700 0.006 0.000 1.221 475 E HN 0.479 8.798 8.360 -0.068 0.000 0.414 476 V N 2.416 122.440 119.914 0.183 0.000 2.583 476 V HA 0.024 4.207 4.120 0.105 0.000 0.287 476 V C -1.132 174.998 176.094 0.060 0.000 1.051 476 V CA -0.985 61.385 62.300 0.116 0.000 1.010 476 V CB 0.414 32.297 31.823 0.100 0.000 0.988 476 V HN 0.217 8.566 8.190 0.265 0.000 0.478 477 L N 6.151 127.396 121.223 0.036 0.000 2.305 477 L HA 0.199 4.553 4.340 0.024 0.000 0.281 477 L C -0.886 175.995 176.870 0.018 0.000 1.085 477 L CA -0.372 54.481 54.840 0.022 0.000 0.813 477 L CB 0.158 42.224 42.059 0.012 0.000 1.157 477 L HN -0.290 7.961 8.230 0.034 0.000 0.436 478 S N 1.101 116.811 115.700 0.016 0.000 2.549 478 S HA 0.436 5.059 4.470 0.019 -0.141 0.280 478 S C 0.051 174.645 174.600 -0.009 0.000 1.109 478 S CA -1.552 56.656 58.200 0.013 0.000 0.905 478 S CB 1.751 64.967 63.200 0.026 0.000 1.081 478 S HN 0.125 8.445 8.310 0.015 0.000 0.477 479 S N 5.791 121.473 115.700 -0.029 0.000 2.562 479 S HA 0.037 4.485 4.470 -0.037 0.000 0.221 479 S C 0.568 175.123 174.600 -0.074 0.000 0.975 479 S CA 0.944 59.112 58.200 -0.053 0.000 0.918 479 S CB 0.429 63.585 63.200 -0.075 0.000 0.772 479 S HN 0.768 9.063 8.310 -0.024 0.000 0.531 480 K N -1.449 118.903 120.400 -0.080 0.000 2.938 480 K HA -0.384 3.879 4.320 -0.096 0.000 0.250 480 K C -0.754 175.773 176.600 -0.121 0.000 0.939 480 K CA 0.827 57.061 56.287 -0.087 0.000 0.694 480 K CB -2.169 30.307 32.500 -0.041 0.000 1.267 480 K HN -0.512 7.638 8.250 -0.061 0.064 0.483 481 S N -2.167 113.423 115.700 -0.182 0.000 2.560 481 S HA -0.184 4.212 4.470 -0.124 0.000 0.284 481 S C 1.112 175.579 174.600 -0.223 0.000 1.327 481 S CA 1.374 59.463 58.200 -0.185 0.000 1.055 481 S CB 0.800 63.868 63.200 -0.219 0.000 0.868 481 S HN -0.594 7.559 8.310 -0.213 0.029 0.506 482 L N 3.956 125.085 121.223 -0.157 0.000 2.607 482 L HA 0.114 4.393 4.340 -0.101 0.000 0.228 482 L C -0.092 176.596 176.870 -0.304 0.000 1.123 482 L CA 0.056 54.822 54.840 -0.123 0.000 0.890 482 L CB 0.442 42.517 42.059 0.027 0.000 1.103 482 L HN 0.150 8.316 8.230 -0.107 0.000 0.468 483 E N -1.036 118.977 120.200 -0.312 0.000 2.413 483 E HA -0.126 4.196 4.350 -0.046 0.000 0.263 483 E C -0.858 175.439 176.600 -0.504 0.000 1.015 483 E CA 1.239 57.508 56.400 -0.219 0.000 0.916 483 E CB 0.655 30.303 29.700 -0.087 0.000 0.947 483 E HN -0.449 7.685 8.360 -0.251 0.075 0.440 484 H N 1.681 120.821 119.070 0.117 0.000 2.985 484 H HA 0.161 4.762 4.556 0.075 0.000 0.360 484 H C -1.405 174.037 175.328 0.190 0.000 1.221 484 H CA -0.606 55.517 56.048 0.126 0.000 1.121 484 H CB 1.832 31.694 29.762 0.168 0.000 1.854 484 H HN -0.158 8.215 8.280 0.156 0.000 0.551 485 H N -2.850 116.299 119.070 0.131 0.000 3.010 485 H HA -0.306 4.135 4.556 -0.192 0.000 0.272 485 H C 0.053 175.356 175.328 -0.041 0.000 1.151 485 H CA 0.826 56.848 56.048 -0.044 0.000 1.159 485 H CB -1.059 28.691 29.762 -0.019 0.000 1.295 485 H HN 0.326 8.540 8.280 -0.110 0.000 0.344 486 H N -0.719 118.376 119.070 0.042 0.000 2.353 486 H HA -0.264 4.335 4.556 0.071 0.000 0.300 486 H C -0.149 175.227 175.328 0.080 0.000 1.090 486 H CA 1.842 57.933 56.048 0.072 0.000 1.327 486 H CB 0.437 30.251 29.762 0.087 0.000 1.383 486 H HN -0.044 8.319 8.280 0.235 0.057 0.508 487 H N -1.624 117.600 119.070 0.257 0.000 2.505 487 H HA 0.079 4.756 4.556 0.202 0.000 0.351 487 H C -0.618 174.802 175.328 0.153 0.000 1.151 487 H CA -1.112 55.058 56.048 0.202 0.000 1.339 487 H CB 0.355 30.228 29.762 0.185 0.000 1.483 487 H HN -0.485 7.952 8.280 0.262 0.000 0.558 488 H N 1.965 121.077 119.070 0.070 0.000 2.803 488 H HA 0.025 4.530 4.556 -0.085 0.000 0.330 488 H C -0.505 174.819 175.328 -0.007 0.000 1.057 488 H CA 0.206 56.223 56.048 -0.052 0.000 1.458 488 H CB 0.614 30.329 29.762 -0.078 0.000 1.470 488 H HN 0.090 8.566 8.280 0.328 0.000 0.560 489 H N 0.000 118.827 119.070 -0.405 0.000 2.539 489 H HA 0.000 4.594 4.556 0.063 0.000 0.296 489 H CA 0.000 55.970 56.048 -0.130 0.000 1.023 489 H CB 0.000 29.662 29.762 -0.167 0.000 1.292 489 H HN 0.000 7.770 8.280 -0.850 0.000 0.496