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 1muz_1_A DATA FIRST_RESID 402 DATA SEQUENCE GRLDLPPGFM FKVQAQHDYT ATDTDELQLK AGDVVLVIPF QNPEEQDEGW DATA SEQUENCE LMGVKESDWN QHKKLEKCRG VFPENFTERV P 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 402 G HA2 0.000 nan 3.960 nan 0.000 0.244 402 G HA3 0.000 3.828 3.960 -0.221 0.000 0.244 402 G C 0.000 174.804 174.900 -0.160 0.000 0.946 402 G CA 0.000 45.001 45.100 -0.166 0.000 0.502 403 R N 0.092 120.475 120.500 -0.194 0.000 2.861 403 R HA -0.117 4.191 4.340 -0.052 0.000 0.268 403 R C -0.034 176.145 176.300 -0.203 0.000 1.027 403 R CA 0.396 56.408 56.100 -0.147 0.000 1.163 403 R CB -0.164 30.059 30.300 -0.129 0.000 1.060 403 R HN -0.014 8.109 8.270 -0.246 0.000 0.483 404 L N -5.363 115.770 121.223 -0.150 0.000 2.470 404 L HA 0.331 4.587 4.340 -0.141 0.000 0.219 404 L C -0.374 176.404 176.870 -0.154 0.000 1.071 404 L CA 0.598 55.361 54.840 -0.130 0.000 0.850 404 L CB 0.439 42.458 42.059 -0.065 0.000 1.040 404 L HN 0.190 8.359 8.230 -0.101 0.000 0.475 405 D N -1.196 119.059 120.400 -0.242 0.000 2.350 405 D HA 0.222 4.785 4.640 -0.128 0.000 0.238 405 D C -1.547 174.439 176.300 -0.524 0.000 0.989 405 D CA -0.853 52.993 54.000 -0.256 0.000 0.921 405 D CB 3.342 44.094 40.800 -0.081 0.000 1.297 405 D HN -0.279 7.916 8.370 -0.292 0.000 0.490 406 L N -1.685 119.440 121.223 -0.163 0.000 2.375 406 L HA 0.446 4.902 4.340 0.192 0.000 0.268 406 L C -2.114 174.848 176.870 0.154 0.000 1.058 406 L CA -3.099 51.753 54.840 0.021 0.000 0.803 406 L CB 1.627 43.735 42.059 0.081 0.000 1.212 406 L HN 0.046 8.245 8.230 -0.051 0.000 0.451 407 P HA 0.417 5.016 4.420 0.299 0.000 0.281 407 P C -2.324 175.045 177.300 0.114 0.000 1.252 407 P CA -1.858 61.348 63.100 0.176 0.000 0.778 407 P CB -0.327 31.379 31.700 0.010 0.000 0.895 408 P HA 0.024 4.508 4.420 0.106 0.000 0.279 408 P C 0.470 177.816 177.300 0.077 0.000 1.239 408 P CA -0.078 63.079 63.100 0.095 0.000 0.789 408 P CB 0.056 31.802 31.700 0.077 0.000 0.933 409 G N 2.592 111.437 108.800 0.073 0.000 2.253 409 G HA2 -0.356 3.613 3.960 0.015 0.000 0.251 409 G HA3 -0.356 3.611 3.960 0.012 0.000 0.251 409 G C -0.179 174.718 174.900 -0.006 0.000 0.998 409 G CA -0.426 44.690 45.100 0.026 0.000 0.621 409 G HN 0.311 8.652 8.290 0.084 0.000 0.524 410 F N 1.040 120.921 119.950 -0.115 0.000 2.641 410 F HA -0.426 4.056 4.527 -0.231 -0.093 0.350 410 F C -1.010 174.681 175.800 -0.181 0.000 1.120 410 F CA 1.995 59.883 58.000 -0.188 0.000 1.348 410 F CB 0.676 39.551 39.000 -0.208 0.000 1.005 410 F HN -0.765 7.548 8.300 0.191 0.102 0.621 411 M N 4.444 123.185 119.600 -1.432 0.000 3.135 411 M HA 0.022 4.087 4.480 -0.692 0.000 0.218 411 M C -0.653 174.749 176.300 -1.497 0.000 1.569 411 M CA 2.003 56.572 55.300 -1.218 0.000 1.390 411 M CB 2.091 33.991 32.600 -1.166 0.000 1.050 411 M HN 0.965 8.265 8.290 -1.483 0.100 0.580 412 F N -7.837 111.345 119.950 -1.281 0.000 2.877 412 F HA 0.397 4.695 4.527 -0.382 0.000 0.319 412 F C -2.497 173.285 175.800 -0.030 0.000 1.174 412 F CA -2.218 55.463 58.000 -0.531 0.000 0.903 412 F CB 1.548 40.420 39.000 -0.215 0.000 1.357 412 F HN -0.754 6.471 8.300 -1.792 0.000 0.472 413 K N 0.787 121.495 120.400 0.514 0.000 2.143 413 K HA 0.430 5.053 4.320 0.310 -0.117 0.272 413 K C -1.253 175.562 176.600 0.357 0.000 1.001 413 K CA -0.791 55.722 56.287 0.377 0.000 0.915 413 K CB 2.372 35.067 32.500 0.325 0.000 1.047 413 K HN 0.554 9.107 8.250 0.506 0.000 0.458 414 V N -0.410 119.654 119.914 0.250 0.000 3.113 414 V HA 0.694 5.076 4.120 0.213 -0.134 0.316 414 V C -2.546 173.620 176.094 0.119 0.000 1.125 414 V CA -3.555 58.875 62.300 0.217 0.000 1.026 414 V CB 3.783 35.785 31.823 0.298 0.000 1.080 414 V HN 1.213 9.380 8.190 0.175 0.129 0.444 415 Q N 1.415 121.268 119.800 0.088 0.000 2.290 415 Q HA 0.720 5.308 4.340 0.043 -0.222 0.269 415 Q C -1.087 174.911 176.000 -0.004 0.000 1.016 415 Q CA -1.921 53.905 55.803 0.038 0.000 0.754 415 Q CB 3.796 32.545 28.738 0.018 0.000 1.247 415 Q HN 1.029 9.218 8.270 0.093 0.137 0.451 416 A N 6.849 129.658 122.820 -0.018 0.000 2.406 416 A HA -0.037 4.152 4.320 -0.217 0.000 0.243 416 A C -1.029 176.403 177.584 -0.253 0.000 1.082 416 A CA 0.355 52.297 52.037 -0.159 0.000 0.786 416 A CB 1.016 20.007 19.000 -0.016 0.000 1.029 416 A HN 0.642 8.695 8.150 0.020 0.108 0.495 417 Q N -1.275 118.247 119.800 -0.463 0.000 2.140 417 Q HA 0.184 4.337 4.340 -0.313 0.000 0.227 417 Q C -0.737 174.857 176.000 -0.675 0.000 0.798 417 Q CA -0.281 55.267 55.803 -0.425 0.000 0.987 417 Q CB 1.946 30.500 28.738 -0.307 0.000 1.161 417 Q HN -0.030 7.764 8.270 -0.793 0.000 0.480 418 H N -0.980 117.804 119.070 -0.478 0.000 2.990 418 H HA 0.206 4.754 4.556 -0.014 0.000 0.343 418 H C -1.831 173.673 175.328 0.294 0.000 1.270 418 H CA -1.502 54.488 56.048 -0.097 0.000 1.118 418 H CB 3.939 33.713 29.762 0.021 0.000 1.861 418 H HN -0.407 7.400 8.280 -0.789 0.000 0.544 419 D N -1.005 119.713 120.400 0.530 0.000 2.454 419 D HA 0.020 5.126 4.640 0.478 -0.179 0.225 419 D C -1.299 175.280 176.300 0.466 0.000 1.081 419 D CA -0.234 54.036 54.000 0.451 0.000 0.864 419 D CB -0.705 40.236 40.800 0.236 0.000 1.040 419 D HN 0.173 8.817 8.370 0.456 0.000 0.517 420 Y N 5.470 125.927 120.300 0.262 0.000 2.478 420 Y HA 0.178 4.750 4.550 0.038 0.000 0.329 420 Y C -1.883 174.009 175.900 -0.012 0.000 0.967 420 Y CA -1.836 56.234 58.100 -0.050 0.000 1.255 420 Y CB 0.999 39.029 38.460 -0.716 0.000 1.103 420 Y HN -0.051 8.479 8.280 0.571 0.093 0.497 421 T N 11.123 125.492 114.554 -0.308 0.000 2.738 421 T HA -0.041 4.107 4.350 -0.336 0.000 0.293 421 T C -1.359 172.967 174.700 -0.624 0.000 0.913 421 T CA 1.296 63.175 62.100 -0.368 0.000 1.103 421 T CB 0.132 68.923 68.868 -0.127 0.000 0.880 421 T HN 0.313 8.515 8.240 -0.062 0.000 0.526 422 A N 8.156 130.549 122.820 -0.711 0.000 2.273 422 A HA 0.244 4.327 4.320 -0.395 0.000 0.315 422 A C -1.095 176.374 177.584 -0.192 0.000 1.256 422 A CA -1.019 50.715 52.037 -0.506 0.000 0.851 422 A CB 1.433 20.122 19.000 -0.519 0.000 1.172 422 A HN 0.051 7.857 8.150 -0.572 0.000 0.508 423 T N 0.868 115.358 114.554 -0.108 0.000 2.963 423 T HA 0.219 4.535 4.350 -0.057 0.000 0.343 423 T C -1.327 173.353 174.700 -0.032 0.000 1.146 423 T CA -0.593 61.471 62.100 -0.059 0.000 1.016 423 T CB -0.528 68.310 68.868 -0.049 0.000 1.046 423 T HN 0.117 8.302 8.240 -0.091 0.000 0.496 424 D N 4.277 124.665 120.400 -0.020 0.000 2.744 424 D HA 0.121 4.752 4.640 -0.016 0.000 0.304 424 D C 0.025 176.322 176.300 -0.005 0.000 1.179 424 D CA -0.741 53.252 54.000 -0.011 0.000 1.024 424 D CB 1.733 42.531 40.800 -0.003 0.000 1.453 424 D HN -0.140 8.218 8.370 -0.019 0.000 0.529 425 T N -0.465 114.087 114.554 -0.003 0.000 3.148 425 T HA 0.012 4.361 4.350 -0.001 0.000 0.253 425 T C -0.590 174.116 174.700 0.009 0.000 1.134 425 T CA 0.594 62.694 62.100 0.000 0.000 1.051 425 T CB 0.197 69.063 68.868 -0.004 0.000 0.959 425 T HN 0.120 8.356 8.240 -0.007 0.000 0.525 426 D N -1.228 119.183 120.400 0.017 0.000 4.099 426 D HA 0.147 4.805 4.640 0.030 0.000 0.262 426 D C -1.754 174.579 176.300 0.055 0.000 1.445 426 D CA -0.273 53.746 54.000 0.032 0.000 0.779 426 D CB 0.655 41.474 40.800 0.032 0.000 1.348 426 D HN -0.315 7.999 8.370 0.015 0.065 0.803 427 E N 0.154 120.385 120.200 0.051 0.000 2.292 427 E HA 0.193 4.614 4.350 0.119 0.000 0.258 427 E C -1.346 175.315 176.600 0.102 0.000 1.115 427 E CA -1.186 55.266 56.400 0.087 0.000 0.929 427 E CB 1.406 31.139 29.700 0.055 0.000 1.161 427 E HN -0.308 8.070 8.360 0.030 0.000 0.453 428 L N 0.808 122.136 121.223 0.176 0.000 2.342 428 L HA 0.303 4.701 4.340 0.098 0.000 0.276 428 L C -1.787 175.162 176.870 0.131 0.000 0.997 428 L CA -0.968 53.973 54.840 0.167 0.000 0.838 428 L CB 2.468 44.669 42.059 0.236 0.000 1.224 428 L HN -0.206 8.186 8.230 0.270 0.000 0.416 429 Q N 4.188 124.002 119.800 0.022 0.000 2.279 429 Q HA 0.065 4.386 4.340 -0.229 -0.119 0.256 429 Q C -1.275 174.764 176.000 0.066 0.000 0.937 429 Q CA -0.141 55.628 55.803 -0.056 0.000 0.933 429 Q CB 0.900 29.598 28.738 -0.068 0.000 1.189 429 Q HN 0.185 8.469 8.270 0.023 0.000 0.417 430 L N 6.242 127.551 121.223 0.144 0.000 2.342 430 L HA 0.412 5.050 4.340 0.241 -0.153 0.271 430 L C -1.219 175.862 176.870 0.352 0.000 1.008 430 L CA -1.760 53.283 54.840 0.339 0.000 0.818 430 L CB 3.070 45.539 42.059 0.683 0.000 1.296 430 L HN 0.094 8.349 8.230 0.042 0.000 0.427 431 K N 1.001 121.570 120.400 0.281 0.000 2.397 431 K HA 0.173 4.638 4.320 0.242 0.000 0.253 431 K C -1.870 174.823 176.600 0.155 0.000 0.932 431 K CA -2.085 54.325 56.287 0.205 0.000 0.795 431 K CB 1.815 34.383 32.500 0.114 0.000 1.159 431 K HN 0.079 8.468 8.250 0.233 0.000 0.424 432 A N 3.484 126.382 122.820 0.130 0.000 2.500 432 A HA -0.289 4.034 4.320 -0.080 -0.051 0.281 432 A C 0.677 178.246 177.584 -0.025 0.000 1.092 432 A CA 1.966 54.001 52.037 -0.003 0.000 0.909 432 A CB -1.264 17.721 19.000 -0.024 0.000 0.958 432 A HN 0.320 8.620 8.150 0.179 -0.042 0.535 433 G N 0.715 109.488 108.800 -0.045 0.000 2.427 433 G HA2 -0.332 3.684 3.960 -0.048 0.000 0.193 433 G HA3 -0.332 3.612 3.960 -0.027 0.000 0.193 433 G C -1.881 173.025 174.900 0.010 0.000 1.086 433 G CA -0.306 44.777 45.100 -0.029 0.000 0.818 433 G HN -0.015 8.121 8.290 -0.075 0.109 0.490 434 D N -1.597 118.820 120.400 0.028 0.000 2.392 434 D HA 0.348 5.015 4.640 0.045 0.000 0.246 434 D C -1.230 175.096 176.300 0.044 0.000 1.013 434 D CA -2.408 51.623 54.000 0.052 0.000 0.993 434 D CB 2.821 43.677 40.800 0.093 0.000 1.219 434 D HN -0.534 7.847 8.370 0.019 0.000 0.538 435 V N -3.306 116.636 119.914 0.048 0.000 2.409 435 V HA 0.766 5.111 4.120 0.055 -0.191 0.291 435 V C -1.727 174.386 176.094 0.032 0.000 1.020 435 V CA -2.007 60.326 62.300 0.055 0.000 0.848 435 V CB 1.573 33.444 31.823 0.079 0.000 0.990 435 V HN 0.086 8.306 8.190 0.050 0.000 0.430 436 V N 5.351 125.259 119.914 -0.008 0.000 2.925 436 V HA 0.660 4.884 4.120 -0.073 -0.148 0.311 436 V C -1.373 174.686 176.094 -0.058 0.000 1.104 436 V CA -1.462 60.767 62.300 -0.118 0.000 0.954 436 V CB 4.528 36.110 31.823 -0.403 0.000 1.022 436 V HN 0.532 8.625 8.190 0.019 0.109 0.427 437 L N 1.302 122.481 121.223 -0.073 0.000 2.307 437 L HA 0.786 5.338 4.340 0.114 -0.144 0.284 437 L C -0.427 176.397 176.870 -0.077 0.000 1.023 437 L CA -1.751 53.095 54.840 0.010 0.000 0.810 437 L CB 0.778 42.797 42.059 -0.066 0.000 1.231 437 L HN 1.246 9.284 8.230 -0.109 0.126 0.423 438 V N 4.518 124.303 119.914 -0.217 0.000 2.427 438 V HA -0.071 3.999 4.120 -0.082 0.000 0.268 438 V C -1.087 174.766 176.094 -0.401 0.000 1.046 438 V CA 1.564 63.651 62.300 -0.355 0.000 0.970 438 V CB -0.085 31.262 31.823 -0.792 0.000 1.001 438 V HN 1.016 8.916 8.190 -0.298 0.111 0.476 439 I N 2.233 122.674 120.570 -0.215 0.000 2.785 439 I HA 0.620 4.656 4.170 -0.223 0.000 0.302 439 I C -2.824 173.153 176.117 -0.234 0.000 1.069 439 I CA -4.309 56.886 61.300 -0.175 0.000 1.045 439 I CB 2.749 40.719 38.000 -0.050 0.000 1.236 439 I HN 0.001 8.139 8.210 -0.120 0.000 0.429 440 P HA 0.150 4.240 4.420 -0.550 0.000 0.281 440 P C -0.933 176.352 177.300 -0.025 0.000 1.286 440 P CA -0.524 62.423 63.100 -0.255 0.000 0.772 440 P CB -0.609 31.024 31.700 -0.112 0.000 0.862 441 F N 3.061 123.009 119.950 -0.003 0.000 2.460 441 F HA -0.112 4.422 4.527 0.013 0.000 0.292 441 F C 0.461 176.262 175.800 0.001 0.000 1.280 441 F CA -2.221 55.783 58.000 0.007 0.000 1.306 441 F CB -1.169 37.839 39.000 0.013 0.000 1.316 441 F HN -0.234 7.424 8.300 -1.069 0.000 0.523 442 Q N 0.786 120.734 119.800 0.247 0.000 2.269 442 Q HA -0.106 4.300 4.340 0.111 0.000 0.201 442 Q C -0.773 175.206 176.000 -0.035 0.000 0.946 442 Q CA 1.752 57.605 55.803 0.084 0.000 0.877 442 Q CB 1.127 29.882 28.738 0.029 0.000 0.963 442 Q HN 0.462 8.857 8.270 0.209 0.000 0.472 443 N N -5.938 112.586 118.700 -0.293 0.000 2.815 443 N HA 0.182 4.727 4.740 -0.325 0.000 0.253 443 N C -2.282 172.508 175.510 -1.200 0.000 1.202 443 N CA -1.081 51.669 53.050 -0.500 0.000 0.925 443 N CB 1.820 40.145 38.487 -0.270 0.000 1.622 443 N HN -0.723 7.401 8.380 -0.394 0.019 0.497 444 P HA 0.031 3.545 4.420 -1.510 0.000 0.231 444 P C 0.257 177.308 177.300 -0.416 0.000 1.168 444 P CA 1.517 64.102 63.100 -0.859 0.000 0.779 444 P CB 0.288 31.856 31.700 -0.221 0.000 0.844 445 E N -2.815 117.190 120.200 -0.326 0.000 2.347 445 E HA -0.163 4.103 4.350 -0.141 0.000 0.196 445 E C 0.588 177.082 176.600 -0.177 0.000 1.008 445 E CA 1.727 58.014 56.400 -0.188 0.000 0.852 445 E CB -0.928 28.689 29.700 -0.139 0.000 0.783 445 E HN 0.425 8.541 8.360 -0.343 0.038 0.505 446 E N -3.770 116.281 120.200 -0.249 0.000 2.472 446 E HA 0.119 4.399 4.350 -0.118 0.000 0.196 446 E C -0.535 175.999 176.600 -0.109 0.000 1.033 446 E CA -0.284 56.019 56.400 -0.162 0.000 0.886 446 E CB 0.687 30.299 29.700 -0.146 0.000 0.944 446 E HN -0.665 7.296 8.360 -0.397 0.161 0.492 447 Q N -0.475 119.244 119.800 -0.135 0.000 2.227 447 Q HA -0.035 4.369 4.340 0.107 0.000 0.245 447 Q C -1.415 174.603 176.000 0.029 0.000 0.926 447 Q CA 0.086 55.921 55.803 0.053 0.000 0.895 447 Q CB 1.455 30.371 28.738 0.296 0.000 1.230 447 Q HN -0.596 7.326 8.270 -0.271 0.186 0.450 448 D N 1.884 122.318 120.400 0.057 0.000 2.440 448 D HA 0.195 4.820 4.640 -0.024 0.000 0.258 448 D C -0.343 176.043 176.300 0.144 0.000 1.092 448 D CA -1.554 52.453 54.000 0.011 0.000 1.016 448 D CB 2.943 43.622 40.800 -0.202 0.000 1.141 448 D HN -0.038 8.397 8.370 0.107 0.000 0.552 449 E N -0.428 119.862 120.200 0.149 0.000 2.129 449 E HA -0.096 4.335 4.350 0.135 0.000 0.283 449 E C -0.409 176.388 176.600 0.329 0.000 1.080 449 E CA 0.993 57.500 56.400 0.179 0.000 0.867 449 E CB -0.021 29.742 29.700 0.105 0.000 1.056 449 E HN 0.377 8.782 8.360 0.075 0.000 0.404 450 G N 3.467 112.378 108.800 0.184 0.000 2.176 450 G HA2 -0.301 3.590 3.960 -0.115 0.000 0.232 450 G HA3 -0.301 3.592 3.960 -0.112 0.000 0.232 450 G C -1.450 173.262 174.900 -0.314 0.000 0.986 450 G CA -0.153 44.911 45.100 -0.059 0.000 0.643 450 G HN 0.112 8.472 8.290 0.117 0.000 0.522 451 W N -0.957 120.245 121.300 -0.163 0.000 2.883 451 W HA 0.519 5.104 4.660 -0.377 -0.152 0.335 451 W C -1.342 175.055 176.519 -0.204 0.000 1.083 451 W CA -1.492 55.708 57.345 -0.242 0.000 1.233 451 W CB 1.464 30.820 29.460 -0.174 0.000 1.412 451 W HN -0.819 7.541 8.180 0.384 0.050 0.490 452 L N -2.781 118.328 121.223 -0.190 0.000 2.257 452 L HA 0.586 5.133 4.340 0.071 -0.164 0.257 452 L C -1.378 175.517 176.870 0.043 0.000 1.033 452 L CA -2.020 52.751 54.840 -0.114 0.000 0.835 452 L CB 3.346 45.252 42.059 -0.255 0.000 1.398 452 L HN 0.818 8.704 8.230 -0.573 0.000 0.429 453 M N 0.716 120.381 119.600 0.107 0.000 2.105 453 M HA 0.515 5.364 4.480 0.314 -0.180 0.350 453 M C -1.117 175.339 176.300 0.260 0.000 1.308 453 M CA -0.141 55.294 55.300 0.224 0.000 1.108 453 M CB 0.882 33.601 32.600 0.197 0.000 1.622 453 M HN 0.528 8.779 8.290 -0.065 0.000 0.468 454 G N 4.617 113.653 108.800 0.392 0.000 2.672 454 G HA2 0.787 4.887 3.960 0.068 0.000 0.292 454 G HA3 0.787 4.763 3.960 0.027 0.000 0.292 454 G C -3.445 171.428 174.900 -0.044 0.000 1.375 454 G CA -1.017 44.159 45.100 0.127 0.000 0.890 454 G HN -0.325 8.244 8.290 0.466 0.000 0.476 455 V N -1.053 118.794 119.914 -0.112 0.000 2.823 455 V HA 0.346 4.442 4.120 -0.040 0.000 0.312 455 V C -1.704 174.343 176.094 -0.079 0.000 1.072 455 V CA -2.671 59.588 62.300 -0.069 0.000 0.937 455 V CB 4.386 36.189 31.823 -0.034 0.000 1.013 455 V HN 0.442 8.554 8.190 -0.129 0.000 0.430 456 K N 6.138 126.523 120.400 -0.025 0.000 2.180 456 K HA 0.066 4.530 4.320 -0.027 -0.161 0.251 456 K C 0.859 177.519 176.600 0.100 0.000 1.014 456 K CA 0.890 57.184 56.287 0.013 0.000 0.913 456 K CB 0.704 33.220 32.500 0.027 0.000 1.008 456 K HN 0.160 8.558 8.250 -0.005 -0.151 0.490 457 E N 2.154 122.430 120.200 0.128 0.000 2.077 457 E HA -0.385 4.181 4.350 0.360 0.000 0.193 457 E C 1.781 178.495 176.600 0.189 0.000 0.989 457 E CA 4.032 60.563 56.400 0.218 0.000 0.800 457 E CB 0.040 29.836 29.700 0.160 0.000 0.746 457 E HN 0.365 8.779 8.360 0.090 0.000 0.452 458 S N -1.648 114.119 115.700 0.112 0.000 2.368 458 S HA -0.279 4.444 4.470 0.058 -0.218 0.225 458 S C 1.789 176.454 174.600 0.107 0.000 1.030 458 S CA 3.594 61.842 58.200 0.081 0.000 0.999 458 S CB -0.588 62.643 63.200 0.053 0.000 0.844 458 S HN 0.226 8.590 8.310 0.090 0.000 0.459 459 D N 0.974 121.445 120.400 0.119 0.000 2.182 459 D HA -0.224 4.473 4.640 0.095 0.000 0.201 459 D C 2.171 178.598 176.300 0.212 0.000 0.986 459 D CA 3.062 57.135 54.000 0.123 0.000 0.847 459 D CB -0.766 40.087 40.800 0.088 0.000 0.942 459 D HN 0.061 8.421 8.370 0.103 0.072 0.467 460 W N 0.963 122.273 121.300 0.016 0.000 2.321 460 W HA -0.397 4.295 4.660 0.053 0.000 0.306 460 W C 1.083 177.624 176.519 0.038 0.000 1.217 460 W CA 3.256 60.615 57.345 0.024 0.000 1.257 460 W CB -0.718 28.729 29.460 -0.023 0.000 1.145 460 W HN -0.001 8.261 8.180 0.332 0.116 0.509 461 N N -2.056 116.745 118.700 0.167 0.000 2.258 461 N HA -0.465 4.290 4.740 -0.100 -0.074 0.187 461 N C 1.092 176.659 175.510 0.095 0.000 1.012 461 N CA 2.520 55.584 53.050 0.024 0.000 0.870 461 N CB -0.546 37.937 38.487 -0.006 0.000 0.977 461 N HN -0.477 7.905 8.380 0.160 0.094 0.434 462 Q N -3.528 116.360 119.800 0.146 0.000 2.222 462 Q HA 0.144 4.544 4.340 0.100 0.000 0.206 462 Q C 1.020 177.126 176.000 0.176 0.000 0.877 462 Q CA -1.541 54.338 55.803 0.126 0.000 0.958 462 Q CB -1.068 27.720 28.738 0.084 0.000 1.075 462 Q HN 0.088 8.273 8.270 0.166 0.184 0.483 463 H N 2.431 121.590 119.070 0.149 0.000 2.496 463 H HA -0.428 4.209 4.556 0.135 0.000 0.296 463 H C 1.591 176.974 175.328 0.091 0.000 1.107 463 H CA 3.968 60.112 56.048 0.160 0.000 1.263 463 H CB 0.064 30.003 29.762 0.295 0.000 1.369 463 H HN 0.708 9.022 8.280 0.398 0.204 0.541 464 K N -2.120 118.401 120.400 0.201 0.000 2.152 464 K HA -0.234 4.169 4.320 0.138 0.000 0.206 464 K C 1.047 177.640 176.600 -0.012 0.000 1.048 464 K CA 2.735 59.084 56.287 0.103 0.000 0.933 464 K CB 0.031 32.597 32.500 0.112 0.000 0.721 464 K HN 0.283 8.635 8.250 0.244 0.044 0.447 465 K N -2.787 117.610 120.400 -0.005 0.000 2.972 465 K HA 0.244 4.543 4.320 -0.035 0.000 0.209 465 K C 0.139 176.726 176.600 -0.022 0.000 1.128 465 K CA -1.230 55.047 56.287 -0.017 0.000 1.024 465 K CB -0.307 32.197 32.500 0.007 0.000 0.754 465 K HN 0.161 8.276 8.250 0.033 0.155 0.454 466 L N -0.531 120.654 121.223 -0.063 0.000 2.129 466 L HA -0.281 4.063 4.340 0.005 0.000 0.212 466 L C 1.258 178.111 176.870 -0.028 0.000 1.087 466 L CA 3.793 58.608 54.840 -0.042 0.000 0.757 466 L CB -0.266 41.736 42.059 -0.095 0.000 0.896 466 L HN -0.315 7.733 8.230 -0.138 0.099 0.434 467 E N -2.959 117.216 120.200 -0.041 0.000 2.333 467 E HA -0.268 4.074 4.350 -0.013 0.000 0.200 467 E C 0.253 176.852 176.600 -0.001 0.000 1.010 467 E CA 2.012 58.401 56.400 -0.019 0.000 0.841 467 E CB -0.317 29.369 29.700 -0.022 0.000 0.757 467 E HN 0.357 8.659 8.360 -0.066 0.018 0.508 468 K N -5.912 114.489 120.400 0.001 0.000 2.413 468 K HA 0.195 4.522 4.320 0.012 0.000 0.204 468 K C -0.025 176.586 176.600 0.019 0.000 1.041 468 K CA -0.894 55.399 56.287 0.010 0.000 1.082 468 K CB 0.752 33.257 32.500 0.008 0.000 0.871 468 K HN 0.164 8.220 8.250 -0.004 0.192 0.535 469 C N -1.533 117.780 119.300 0.021 0.000 3.230 469 C HA 0.161 4.640 4.460 0.033 0.000 0.300 469 C C -0.252 174.759 174.990 0.036 0.000 1.292 469 C CA -1.058 57.979 59.018 0.031 0.000 1.707 469 C CB 2.494 30.258 27.740 0.040 0.000 2.181 469 C HN 0.325 8.325 8.230 0.013 0.238 0.655 470 R N 1.390 121.910 120.500 0.035 0.000 2.583 470 R HA -0.350 4.020 4.340 0.050 0.000 0.274 470 R C -0.557 175.787 176.300 0.073 0.000 0.998 470 R CA 1.476 57.608 56.100 0.052 0.000 1.081 470 R CB 0.083 30.415 30.300 0.053 0.000 0.940 470 R HN -0.095 8.190 8.270 0.025 0.000 0.413 471 G N 0.301 109.165 108.800 0.106 0.000 2.721 471 G HA2 0.243 4.510 3.960 0.121 0.000 0.296 471 G HA3 0.243 4.283 3.960 0.133 0.000 0.296 471 G C -3.133 171.907 174.900 0.233 0.000 1.383 471 G CA -0.709 44.477 45.100 0.143 0.000 0.788 471 G HN -0.413 7.945 8.290 0.113 0.000 0.500 472 V N -1.429 118.657 119.914 0.288 0.000 2.914 472 V HA 0.893 5.443 4.120 0.432 -0.170 0.314 472 V C -1.627 174.813 176.094 0.576 0.000 1.084 472 V CA -1.731 60.802 62.300 0.388 0.000 0.963 472 V CB 4.351 36.327 31.823 0.255 0.000 1.025 472 V HN -0.006 8.412 8.190 0.252 -0.077 0.432 473 F N -0.634 119.489 119.950 0.287 0.000 2.665 473 F HA 0.632 5.366 4.527 0.345 0.000 0.308 473 F C -3.414 172.428 175.800 0.069 0.000 1.112 473 F CA -3.152 54.992 58.000 0.241 0.000 0.972 473 F CB 2.094 41.215 39.000 0.203 0.000 1.295 473 F HN 0.784 9.288 8.300 0.340 0.000 0.440 474 P HA 0.328 4.307 4.420 -1.090 -0.213 0.276 474 P C 0.057 177.064 177.300 -0.489 0.000 1.264 474 P CA -0.773 61.706 63.100 -1.034 0.000 0.769 474 P CB 0.215 30.789 31.700 -1.876 0.000 0.840 475 E N 7.073 126.938 120.200 -0.557 0.000 2.106 475 E HA -0.299 3.960 4.350 -0.151 0.000 0.192 475 E C 1.784 178.318 176.600 -0.110 0.000 0.984 475 E CA 2.951 59.185 56.400 -0.275 0.000 0.806 475 E CB 0.290 29.832 29.700 -0.262 0.000 0.750 475 E HN -0.035 7.954 8.360 -0.619 0.000 0.458 476 N N -1.510 117.067 118.700 -0.204 0.000 2.519 476 N HA -0.203 4.480 4.740 -0.096 0.000 0.186 476 N C 0.490 175.959 175.510 -0.069 0.000 1.062 476 N CA 2.306 55.271 53.050 -0.140 0.000 0.910 476 N CB -0.237 38.133 38.487 -0.194 0.000 0.958 476 N HN -0.414 7.763 8.380 -0.338 0.000 0.445 477 F N -0.422 119.387 119.950 -0.236 0.000 2.695 477 F HA 0.314 4.778 4.527 -0.106 0.000 0.303 477 F C -1.908 173.922 175.800 0.051 0.000 1.091 477 F CA -0.848 57.076 58.000 -0.127 0.000 1.300 477 F CB 1.313 40.157 39.000 -0.260 0.000 1.071 477 F HN -0.439 7.665 8.300 0.009 0.201 0.578 478 T N -3.194 111.354 114.554 -0.009 0.000 2.773 478 T HA 0.239 4.432 4.350 -0.262 0.000 0.278 478 T C -1.792 172.915 174.700 0.011 0.000 1.011 478 T CA -1.454 60.633 62.100 -0.021 0.000 1.014 478 T CB 3.067 72.130 68.868 0.326 0.000 1.293 478 T HN -0.310 7.772 8.240 0.073 0.202 0.554 479 E N -1.103 119.115 120.200 0.030 0.000 2.343 479 E HA 0.258 4.616 4.350 0.013 0.000 0.270 479 E C -1.322 175.313 176.600 0.059 0.000 0.895 479 E CA -2.501 53.910 56.400 0.019 0.000 0.767 479 E CB 3.843 33.528 29.700 -0.024 0.000 1.248 479 E HN 0.568 8.824 8.360 0.040 0.128 0.440 480 R N 2.862 123.368 120.500 0.010 0.000 2.390 480 R HA -0.054 4.336 4.340 0.084 0.000 0.291 480 R C -0.551 175.716 176.300 -0.054 0.000 1.070 480 R CA 0.387 56.463 56.100 -0.040 0.000 1.014 480 R CB 0.589 30.746 30.300 -0.239 0.000 1.007 480 R HN 0.538 8.794 8.270 -0.023 0.000 0.466 481 V N 6.243 126.152 119.914 -0.007 0.000 2.347 481 V HA 0.323 4.438 4.120 -0.009 0.000 0.280 481 V C -1.888 174.194 176.094 -0.020 0.000 1.021 481 V CA -2.534 59.772 62.300 0.011 0.000 0.847 481 V CB 0.978 32.847 31.823 0.077 0.000 0.990 481 V HN 0.197 8.427 8.190 0.066 0.000 0.444 482 P HA 0.000 4.373 4.420 -0.078 0.000 0.000 482 P CA 0.000 63.073 63.100 -0.045 0.000 0.000 482 P CB 0.000 31.669 31.700 -0.052 0.000 0.000