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 1ntc_3_A DATA FIRST_RESID 379 DATA SEQUENCE MDLPGELFEA STPDSPSHLP PDSWATLLAQ WADRALRSGH QNLLSEAQPE DATA SEQUENCE LERTLLTTAL RHTQGHKQEA ARLLGWGAAT LTAKLKELGM E 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 379 M HA 0.000 4.481 4.480 0.002 0.000 0.227 379 M C 0.000 176.302 176.300 0.003 0.000 1.140 379 M CA 0.000 55.301 55.300 0.002 0.000 0.988 379 M CB 0.000 32.602 32.600 0.004 0.000 1.302 380 D N 2.582 122.984 120.400 0.004 0.000 2.466 380 D HA 0.727 5.369 4.640 0.004 0.000 0.262 380 D C -1.921 174.385 176.300 0.009 0.000 1.177 380 D CA 0.149 54.152 54.000 0.005 0.000 1.035 380 D CB 1.872 42.675 40.800 0.004 0.000 1.105 380 D HN 0.292 8.664 8.370 0.004 0.000 0.551 381 L N -0.423 120.806 121.223 0.011 0.000 2.333 381 L HA 0.329 4.680 4.340 0.019 0.000 0.263 381 L C -1.392 175.488 176.870 0.017 0.000 1.014 381 L CA -1.823 53.027 54.840 0.016 0.000 0.820 381 L CB 1.687 43.756 42.059 0.017 0.000 1.352 381 L HN -0.040 8.195 8.230 0.009 0.000 0.421 382 P HA 0.022 4.451 4.420 0.016 0.000 0.225 382 P C -0.763 176.549 177.300 0.020 0.000 1.156 382 P CA 0.118 63.230 63.100 0.021 0.000 0.787 382 P CB 0.719 32.435 31.700 0.026 0.000 0.802 383 G N 0.084 108.899 108.800 0.025 0.000 2.513 383 G HA2 -0.119 3.852 3.960 0.018 0.000 0.182 383 G HA3 -0.119 3.855 3.960 0.022 0.000 0.182 383 G C -2.243 172.675 174.900 0.030 0.000 1.190 383 G CA 0.144 45.258 45.100 0.023 0.000 0.987 383 G HN -0.344 7.931 8.290 0.029 0.032 0.479 384 E N 1.461 121.681 120.200 0.032 0.000 3.351 384 E HA 0.137 4.815 4.350 0.035 -0.307 0.220 384 E C -1.311 175.324 176.600 0.058 0.000 1.150 384 E CA -0.346 56.076 56.400 0.037 0.000 1.359 384 E CB -0.617 29.099 29.700 0.026 0.000 1.365 384 E HN 0.166 8.543 8.360 0.029 0.000 0.434 385 L N -3.116 118.158 121.223 0.085 0.000 2.562 385 L HA 0.295 4.726 4.340 0.151 0.000 0.266 385 L C -1.033 175.997 176.870 0.267 0.000 0.949 385 L CA 0.589 55.517 54.840 0.147 0.000 0.879 385 L CB 1.315 43.431 42.059 0.094 0.000 1.278 385 L HN -0.560 7.854 8.230 0.079 -0.136 0.404 386 F N 1.702 121.651 119.950 -0.002 0.000 2.259 386 F HA -0.237 4.289 4.527 -0.002 0.000 0.309 386 F C -0.349 175.450 175.800 -0.002 0.000 1.079 386 F CA 1.069 59.068 58.000 -0.002 0.000 1.099 386 F CB 0.078 39.078 39.000 -0.001 0.000 1.521 386 F HN 0.016 8.523 8.300 0.345 0.000 0.783 387 E N 2.229 122.423 120.200 -0.009 0.000 2.429 387 E HA 0.198 4.558 4.350 0.017 0.000 0.280 387 E C -1.871 174.700 176.600 -0.049 0.000 1.068 387 E CA -0.463 55.935 56.400 -0.003 0.000 0.837 387 E CB 1.580 31.297 29.700 0.028 0.000 1.357 387 E HN -0.265 8.042 8.360 -0.088 0.000 0.455 388 A N 1.235 124.035 122.820 -0.033 0.000 2.457 388 A HA 0.101 4.397 4.320 -0.041 0.000 0.305 388 A C -1.700 175.870 177.584 -0.023 0.000 1.110 388 A CA -0.446 51.566 52.037 -0.041 0.000 0.616 388 A CB 0.879 19.839 19.000 -0.066 0.000 1.371 388 A HN 0.039 8.180 8.150 -0.015 0.000 0.525 389 S N 0.859 116.545 115.700 -0.023 0.000 2.434 389 S HA 0.096 4.562 4.470 -0.007 0.000 0.318 389 S C -0.793 173.801 174.600 -0.009 0.000 1.062 389 S CA 0.192 58.384 58.200 -0.012 0.000 1.116 389 S CB 0.408 63.602 63.200 -0.012 0.000 0.977 389 S HN 0.144 8.435 8.310 -0.031 0.000 0.480 390 T N 3.130 117.683 114.554 -0.003 0.000 4.314 390 T HA 0.285 4.639 4.350 0.006 0.000 0.234 390 T C -2.226 172.478 174.700 0.008 0.000 0.954 390 T CA -0.428 61.674 62.100 0.003 0.000 1.329 390 T CB 0.495 69.361 68.868 -0.003 0.000 0.883 390 T HN 0.139 8.378 8.240 -0.001 0.000 0.577 391 P HA 0.135 4.561 4.420 0.010 0.000 0.256 391 P C -0.629 176.679 177.300 0.012 0.000 1.688 391 P CA -0.109 62.997 63.100 0.010 0.000 1.162 391 P CB -0.919 30.786 31.700 0.008 0.000 1.870 392 D N 0.417 120.826 120.400 0.014 0.000 2.751 392 D HA -0.331 4.319 4.640 0.016 0.000 0.233 392 D C -1.970 174.341 176.300 0.018 0.000 1.149 392 D CA 1.661 55.670 54.000 0.016 0.000 0.682 392 D CB -1.439 39.370 40.800 0.015 0.000 1.068 392 D HN -0.005 8.354 8.370 0.014 0.019 0.429 393 S N -2.607 113.105 115.700 0.020 0.000 2.317 393 S HA 0.335 4.819 4.470 0.024 0.000 0.144 393 S C -0.889 173.732 174.600 0.035 0.000 1.660 393 S CA -1.678 56.537 58.200 0.025 0.000 1.273 393 S CB 0.910 64.124 63.200 0.024 0.000 1.330 393 S HN -0.234 8.074 8.310 0.018 0.012 0.395 394 P HA 0.085 4.529 4.420 0.041 0.000 0.225 394 P C 0.151 177.508 177.300 0.095 0.000 1.156 394 P CA 0.519 63.649 63.100 0.050 0.000 0.787 394 P CB 0.418 32.141 31.700 0.038 0.000 0.802 395 S N -1.743 114.003 115.700 0.076 0.000 2.632 395 S HA 0.005 4.549 4.470 0.123 0.000 0.267 395 S C -0.298 174.375 174.600 0.122 0.000 1.276 395 S CA -0.680 57.565 58.200 0.075 0.000 0.998 395 S CB 0.868 64.056 63.200 -0.020 0.000 0.953 395 S HN -0.305 8.002 8.310 0.045 0.030 0.547 396 H N 2.369 121.434 119.070 -0.009 0.000 3.681 396 H HA 0.191 4.745 4.556 -0.003 0.000 0.332 396 H C -0.833 174.492 175.328 -0.006 0.000 1.668 396 H CA -0.579 55.465 56.048 -0.006 0.000 1.170 396 H CB 0.646 30.404 29.762 -0.007 0.000 1.645 396 H HN 0.030 8.042 8.280 -0.447 0.000 0.703 397 L N 1.591 122.847 121.223 0.054 0.000 3.271 397 L HA -0.125 4.254 4.340 0.065 0.000 0.625 397 L C -2.184 174.656 176.870 -0.049 0.000 1.016 397 L CA -0.348 54.481 54.840 -0.019 0.000 1.256 397 L CB 0.214 42.174 42.059 -0.164 0.000 1.457 397 L HN 0.129 8.524 8.230 0.275 0.000 0.754 398 P HA 0.393 4.823 4.420 0.015 0.000 0.275 398 P C -2.303 175.011 177.300 0.022 0.000 1.276 398 P CA -1.569 61.542 63.100 0.018 0.000 0.782 398 P CB 0.086 31.806 31.700 0.033 0.000 0.851 399 P HA 0.071 4.491 4.420 -0.001 0.000 0.276 399 P C -0.954 176.405 177.300 0.098 0.000 1.264 399 P CA -0.379 62.734 63.100 0.021 0.000 0.769 399 P CB 0.832 32.500 31.700 -0.052 0.000 0.840 400 D N 3.362 123.806 120.400 0.073 0.000 2.213 400 D HA -0.107 4.594 4.640 0.102 0.000 0.205 400 D C 0.978 177.347 176.300 0.116 0.000 0.961 400 D CA 1.340 55.393 54.000 0.089 0.000 0.853 400 D CB 0.304 41.135 40.800 0.051 0.000 0.967 400 D HN 0.294 8.690 8.370 0.043 0.000 0.496 401 S N 2.303 118.056 115.700 0.088 0.000 3.697 401 S HA 0.014 4.545 4.470 0.102 0.000 0.207 401 S C -0.333 174.341 174.600 0.123 0.000 1.459 401 S CA -0.647 57.608 58.200 0.092 0.000 1.122 401 S CB -1.812 61.415 63.200 0.045 0.000 1.311 401 S HN 0.132 8.476 8.310 0.057 0.000 0.487 402 W N 4.432 125.720 121.300 -0.019 0.000 2.292 402 W HA -0.597 4.036 4.660 -0.045 0.000 0.330 402 W C 0.722 177.239 176.519 -0.004 0.000 1.264 402 W CA 5.842 63.171 57.345 -0.026 0.000 1.235 402 W CB -0.081 29.362 29.460 -0.029 0.000 1.164 402 W HN -0.291 8.032 8.180 0.355 0.071 0.461 403 A N -3.550 119.467 122.820 0.329 0.000 1.884 403 A HA -0.476 3.990 4.320 0.243 0.000 0.219 403 A C 1.770 179.409 177.584 0.091 0.000 1.197 403 A CA 3.792 55.950 52.037 0.202 0.000 0.637 403 A CB -1.463 17.640 19.000 0.171 0.000 0.827 403 A HN 0.430 8.813 8.150 0.389 0.000 0.450 404 T N 1.288 115.884 114.554 0.071 0.000 2.759 404 T HA -0.287 4.089 4.350 0.042 0.000 0.269 404 T C 1.867 176.573 174.700 0.009 0.000 1.042 404 T CA 3.900 66.022 62.100 0.038 0.000 1.140 404 T CB -0.727 68.162 68.868 0.034 0.000 0.864 404 T HN -0.246 8.049 8.240 0.092 0.000 0.455 405 L N 0.660 121.857 121.223 -0.044 0.000 2.291 405 L HA -0.055 4.256 4.340 -0.049 0.000 0.214 405 L C 1.624 178.449 176.870 -0.074 0.000 1.120 405 L CA 2.377 57.153 54.840 -0.107 0.000 0.799 405 L CB -0.883 41.019 42.059 -0.261 0.000 0.925 405 L HN 0.340 8.435 8.230 -0.041 0.111 0.446 406 L N 0.387 121.566 121.223 -0.073 0.000 2.202 406 L HA -0.147 4.290 4.340 0.162 0.000 0.205 406 L C 1.542 178.514 176.870 0.169 0.000 1.083 406 L CA 2.345 57.227 54.840 0.071 0.000 0.790 406 L CB -0.593 41.474 42.059 0.012 0.000 0.942 406 L HN 0.135 8.150 8.230 -0.072 0.172 0.452 407 A N -1.150 121.726 122.820 0.093 0.000 1.930 407 A HA -0.260 4.095 4.320 0.057 0.000 0.217 407 A C 2.505 180.115 177.584 0.044 0.000 1.175 407 A CA 3.169 55.243 52.037 0.062 0.000 0.627 407 A CB -0.575 18.453 19.000 0.047 0.000 0.815 407 A HN 0.502 8.694 8.150 0.070 0.000 0.443 408 Q N -2.566 117.269 119.800 0.059 0.000 2.123 408 Q HA -0.164 4.184 4.340 0.014 0.000 0.196 408 Q C 1.787 177.829 176.000 0.070 0.000 0.958 408 Q CA 2.848 58.678 55.803 0.044 0.000 0.841 408 Q CB 0.422 29.186 28.738 0.043 0.000 0.915 408 Q HN -0.578 7.731 8.270 0.065 0.000 0.455 409 W N 1.625 122.876 121.300 -0.082 0.000 2.354 409 W HA -0.435 4.183 4.660 -0.071 0.000 0.315 409 W C 1.039 177.521 176.519 -0.060 0.000 1.206 409 W CA 4.096 61.391 57.345 -0.083 0.000 1.290 409 W CB -0.388 28.993 29.460 -0.133 0.000 1.152 409 W HN -0.244 7.984 8.180 0.254 0.104 0.489 410 A N -3.006 119.639 122.820 -0.291 0.000 2.032 410 A HA -0.451 3.223 4.320 -1.077 0.000 0.221 410 A C 2.262 179.619 177.584 -0.379 0.000 1.165 410 A CA 3.123 54.824 52.037 -0.560 0.000 0.645 410 A CB -1.064 17.811 19.000 -0.209 0.000 0.807 410 A HN -0.019 8.218 8.150 0.144 0.000 0.453 411 D N -1.667 118.603 120.400 -0.217 0.000 2.144 411 D HA -0.137 4.405 4.640 -0.163 0.000 0.207 411 D C 2.170 178.380 176.300 -0.150 0.000 0.970 411 D CA 2.746 56.654 54.000 -0.154 0.000 0.853 411 D CB 0.176 40.926 40.800 -0.082 0.000 1.007 411 D HN -0.702 7.443 8.370 -0.144 0.139 0.469 412 R N -1.533 118.888 120.500 -0.132 0.000 2.127 412 R HA -0.321 3.983 4.340 -0.061 0.000 0.238 412 R C 2.049 178.269 176.300 -0.133 0.000 1.134 412 R CA 2.989 59.032 56.100 -0.095 0.000 0.975 412 R CB 0.044 30.318 30.300 -0.043 0.000 0.865 412 R HN 0.204 8.407 8.270 -0.112 0.000 0.447 413 A N -2.848 119.813 122.820 -0.265 0.000 1.970 413 A HA -0.021 4.209 4.320 -0.150 0.000 0.216 413 A C 1.462 178.987 177.584 -0.098 0.000 1.170 413 A CA 2.176 54.067 52.037 -0.243 0.000 0.645 413 A CB 0.025 18.698 19.000 -0.545 0.000 0.816 413 A HN -0.049 7.851 8.150 -0.389 0.017 0.447 414 L N -1.593 119.542 121.223 -0.148 0.000 2.083 414 L HA -0.201 4.120 4.340 -0.031 0.000 0.209 414 L C 2.593 179.488 176.870 0.041 0.000 1.083 414 L CA 2.414 57.205 54.840 -0.082 0.000 0.752 414 L CB 0.391 42.309 42.059 -0.235 0.000 0.899 414 L HN -0.590 7.394 8.230 -0.242 0.101 0.433 415 R N -2.553 117.934 120.500 -0.022 0.000 4.609 415 R HA -0.074 4.270 4.340 0.007 0.000 0.235 415 R C -0.883 175.415 176.300 -0.003 0.000 1.836 415 R CA 0.660 56.756 56.100 -0.007 0.000 1.564 415 R CB -1.098 29.186 30.300 -0.027 0.000 1.382 415 R HN -0.395 7.837 8.270 -0.063 0.000 0.776 416 S N -1.606 114.102 115.700 0.012 0.000 5.659 416 S HA 0.096 4.558 4.470 -0.013 0.000 0.135 416 S C -0.982 173.597 174.600 -0.035 0.000 1.128 416 S CA 0.838 59.031 58.200 -0.013 0.000 1.392 416 S CB 2.342 65.530 63.200 -0.021 0.000 1.926 416 S HN -0.388 7.868 8.310 0.056 0.087 0.537 417 G N 4.082 112.849 108.800 -0.054 0.000 4.314 417 G HA2 0.180 3.997 3.960 -0.238 0.000 0.249 417 G HA3 0.180 4.070 3.960 -0.118 0.000 0.249 417 G C -1.663 173.120 174.900 -0.195 0.000 3.443 417 G CA 0.785 45.791 45.100 -0.156 0.000 0.602 417 G HN -0.487 7.788 8.290 -0.025 0.000 0.241 418 H N -2.600 116.408 119.070 -0.105 0.000 2.660 418 H HA 0.102 4.554 4.556 -0.174 0.000 0.374 418 H C -1.667 173.611 175.328 -0.083 0.000 1.291 418 H CA -0.993 54.970 56.048 -0.141 0.000 1.437 418 H CB 1.452 31.102 29.762 -0.187 0.000 1.509 418 H HN -0.429 7.713 8.280 -0.230 0.000 0.614 419 Q N 1.528 121.347 119.800 0.033 0.000 1.600 419 Q HA -0.087 4.266 4.340 0.021 0.000 0.145 419 Q C -0.144 175.900 176.000 0.072 0.000 0.519 419 Q CA 0.940 56.756 55.803 0.021 0.000 0.846 419 Q CB 0.867 29.588 28.738 -0.029 0.000 0.912 419 Q HN 0.402 8.705 8.270 0.055 0.000 0.200 420 N N 2.053 120.805 118.700 0.088 0.000 3.303 420 N HA 0.099 4.904 4.740 0.108 0.000 0.304 420 N C -0.214 175.422 175.510 0.211 0.000 1.302 420 N CA -0.279 52.848 53.050 0.130 0.000 1.213 420 N CB -1.596 36.968 38.487 0.128 0.000 1.481 420 N HN 0.241 8.668 8.380 0.079 0.000 0.546 421 L N 1.126 122.439 121.223 0.151 0.000 1.982 421 L HA -0.289 4.181 4.340 0.216 0.000 0.206 421 L C 1.110 178.188 176.870 0.348 0.000 1.078 421 L CA 3.222 58.173 54.840 0.185 0.000 0.749 421 L CB 0.216 42.251 42.059 -0.040 0.000 0.894 421 L HN -0.446 7.781 8.230 0.099 0.062 0.436 422 L N -3.165 118.181 121.223 0.204 0.000 2.201 422 L HA -0.314 4.163 4.340 0.229 0.000 0.212 422 L C 2.126 179.102 176.870 0.177 0.000 1.105 422 L CA 2.523 57.479 54.840 0.192 0.000 0.775 422 L CB -0.384 41.751 42.059 0.126 0.000 0.913 422 L HN 0.093 8.405 8.230 0.137 0.000 0.440 423 S N -4.593 111.202 115.700 0.158 0.000 2.481 423 S HA -0.262 4.536 4.470 0.109 -0.262 0.231 423 S C 0.369 175.052 174.600 0.138 0.000 0.996 423 S CA 1.966 60.243 58.200 0.128 0.000 0.942 423 S CB -0.140 63.124 63.200 0.106 0.000 0.768 423 S HN 0.159 8.539 8.310 0.156 0.023 0.520 424 E N -0.198 120.112 120.200 0.183 0.000 2.075 424 E HA -0.111 4.296 4.350 0.095 0.000 0.190 424 E C 1.032 177.675 176.600 0.072 0.000 0.969 424 E CA 2.107 58.580 56.400 0.122 0.000 0.815 424 E CB 0.619 30.427 29.700 0.179 0.000 0.776 424 E HN -0.739 7.607 8.360 0.252 0.166 0.457 425 A N -1.371 121.514 122.820 0.108 0.000 2.123 425 A HA -0.068 4.386 4.320 0.223 0.000 0.214 425 A C 1.735 179.465 177.584 0.243 0.000 1.152 425 A CA 1.982 54.149 52.037 0.217 0.000 0.728 425 A CB -0.610 18.546 19.000 0.261 0.000 0.814 425 A HN -0.648 7.605 8.150 0.172 0.000 0.464 426 Q N -1.087 118.820 119.800 0.178 0.000 2.062 426 Q HA -0.330 4.096 4.340 0.143 0.000 0.209 426 Q C -0.931 175.143 176.000 0.123 0.000 0.996 426 Q CA 5.434 61.322 55.803 0.142 0.000 0.859 426 Q CB -1.768 27.041 28.738 0.119 0.000 0.920 426 Q HN -0.196 8.140 8.270 0.171 0.036 0.415 427 P HA -0.046 4.433 4.420 0.098 0.000 0.225 427 P C 1.432 178.784 177.300 0.086 0.000 1.156 427 P CA 2.355 65.512 63.100 0.095 0.000 0.787 427 P CB -0.653 31.095 31.700 0.080 0.000 0.802 428 E N -0.794 119.478 120.200 0.120 0.000 2.031 428 E HA -0.290 4.121 4.350 0.101 0.000 0.193 428 E C 2.226 178.814 176.600 -0.021 0.000 0.994 428 E CA 2.847 59.322 56.400 0.125 0.000 0.800 428 E CB -0.710 29.219 29.700 0.382 0.000 0.752 428 E HN -0.613 7.694 8.360 0.150 0.143 0.447 429 L N -0.005 121.185 121.223 -0.055 0.000 2.027 429 L HA -0.356 3.792 4.340 -0.320 0.000 0.206 429 L C 1.782 178.605 176.870 -0.078 0.000 1.074 429 L CA 3.834 58.576 54.840 -0.163 0.000 0.745 429 L CB 0.070 42.067 42.059 -0.104 0.000 0.898 429 L HN -0.188 8.071 8.230 0.049 0.000 0.433 430 E N -1.484 118.725 120.200 0.014 0.000 2.118 430 E HA -0.435 3.937 4.350 0.037 0.000 0.195 430 E C 2.414 179.012 176.600 -0.005 0.000 0.992 430 E CA 3.915 60.347 56.400 0.053 0.000 0.804 430 E CB -0.329 29.473 29.700 0.169 0.000 0.741 430 E HN -0.541 7.849 8.360 0.049 0.000 0.458 431 R N -0.792 119.708 120.500 -0.000 0.000 2.061 431 R HA -0.280 4.059 4.340 -0.001 0.000 0.230 431 R C 2.202 178.468 176.300 -0.056 0.000 1.140 431 R CA 3.935 60.027 56.100 -0.013 0.000 0.940 431 R CB -0.193 30.112 30.300 0.008 0.000 0.839 431 R HN 0.150 8.314 8.270 0.016 0.115 0.429 432 T N 3.140 117.643 114.554 -0.085 0.000 2.635 432 T HA -0.366 3.929 4.350 -0.092 0.000 0.267 432 T C 1.909 176.535 174.700 -0.124 0.000 1.040 432 T CA 5.405 67.434 62.100 -0.117 0.000 1.156 432 T CB -0.574 68.180 68.868 -0.191 0.000 0.863 432 T HN -0.116 8.072 8.240 -0.086 0.000 0.430 433 L N 0.481 121.617 121.223 -0.145 0.000 2.027 433 L HA -0.157 4.090 4.340 -0.155 0.000 0.206 433 L C 1.662 178.426 176.870 -0.176 0.000 1.074 433 L CA 2.873 57.612 54.840 -0.167 0.000 0.745 433 L CB -0.918 41.025 42.059 -0.195 0.000 0.898 433 L HN -0.252 7.890 8.230 -0.147 0.000 0.433 434 L N -0.379 120.737 121.223 -0.178 0.000 2.013 434 L HA -0.442 3.751 4.340 -0.246 0.000 0.212 434 L C 1.843 178.655 176.870 -0.098 0.000 1.073 434 L CA 3.871 58.611 54.840 -0.166 0.000 0.753 434 L CB -0.345 41.655 42.059 -0.099 0.000 0.890 434 L HN 0.383 8.409 8.230 -0.157 0.109 0.432 435 T N 0.194 114.705 114.554 -0.072 0.000 2.777 435 T HA -0.291 4.039 4.350 -0.032 0.000 0.266 435 T C 2.123 176.795 174.700 -0.047 0.000 1.040 435 T CA 4.582 66.654 62.100 -0.046 0.000 1.141 435 T CB -0.852 67.992 68.868 -0.039 0.000 0.868 435 T HN 0.495 8.690 8.240 -0.074 0.000 0.444 436 T N 4.587 119.102 114.554 -0.066 0.000 2.595 436 T HA -0.421 3.904 4.350 -0.043 0.000 0.264 436 T C 1.418 176.092 174.700 -0.042 0.000 1.058 436 T CA 4.581 66.646 62.100 -0.058 0.000 1.166 436 T CB -0.598 68.218 68.868 -0.085 0.000 0.863 436 T HN -0.317 7.806 8.240 -0.083 0.067 0.415 437 A N 0.525 123.303 122.820 -0.070 0.000 1.948 437 A HA -0.347 3.956 4.320 -0.028 0.000 0.220 437 A C 1.907 179.502 177.584 0.017 0.000 1.177 437 A CA 3.006 55.018 52.037 -0.042 0.000 0.636 437 A CB -0.598 18.335 19.000 -0.112 0.000 0.815 437 A HN -0.294 7.793 8.150 -0.106 0.000 0.449 438 L N -0.675 120.541 121.223 -0.011 0.000 2.083 438 L HA -0.249 4.104 4.340 0.022 0.000 0.209 438 L C 2.306 179.195 176.870 0.031 0.000 1.083 438 L CA 2.234 57.080 54.840 0.011 0.000 0.752 438 L CB -0.472 41.583 42.059 -0.007 0.000 0.899 438 L HN -0.268 7.862 8.230 -0.044 0.074 0.433 439 R N -1.440 119.076 120.500 0.027 0.000 2.103 439 R HA -0.456 3.896 4.340 0.019 0.000 0.242 439 R C 2.148 178.491 176.300 0.072 0.000 1.142 439 R CA 3.574 59.695 56.100 0.035 0.000 0.960 439 R CB -0.396 29.918 30.300 0.023 0.000 0.858 439 R HN 0.257 8.428 8.270 0.009 0.105 0.439 440 H N -1.723 117.336 119.070 -0.018 0.000 2.457 440 H HA -0.137 4.410 4.556 -0.014 0.000 0.297 440 H C 0.305 175.636 175.328 0.004 0.000 1.092 440 H CA 2.455 58.494 56.048 -0.014 0.000 1.309 440 H CB 0.061 29.805 29.762 -0.029 0.000 1.382 440 H HN -0.469 7.816 8.280 0.165 0.094 0.535 441 T N -4.191 110.335 114.554 -0.046 0.000 3.516 441 T HA 0.106 4.387 4.350 -0.115 0.000 0.245 441 T C -1.175 173.559 174.700 0.057 0.000 1.077 441 T CA -1.722 60.353 62.100 -0.042 0.000 1.222 441 T CB 0.083 68.945 68.868 -0.011 0.000 1.045 441 T HN -0.217 7.879 8.240 0.048 0.174 0.585 442 Q N 4.467 124.282 119.800 0.025 0.000 2.687 442 Q HA -0.407 3.971 4.340 0.003 -0.037 0.341 442 Q C 0.938 176.926 176.000 -0.021 0.000 1.074 442 Q CA 2.647 58.455 55.803 0.008 0.000 1.115 442 Q CB 0.307 29.046 28.738 0.001 0.000 0.996 442 Q HN -0.599 7.674 8.270 0.004 0.000 0.397 443 G N 4.463 113.231 108.800 -0.054 0.000 2.420 443 G HA2 -0.399 3.494 3.960 -0.112 0.000 0.221 443 G HA3 -0.399 3.426 3.960 -0.224 0.000 0.221 443 G C -0.033 174.749 174.900 -0.197 0.000 1.117 443 G CA 0.246 45.255 45.100 -0.152 0.000 0.657 443 G HN 0.490 8.763 8.290 -0.029 0.000 0.512 444 H N 4.745 123.800 119.070 -0.024 0.000 3.198 444 H HA 0.033 4.581 4.556 -0.013 0.000 0.255 444 H C -0.111 175.210 175.328 -0.011 0.000 1.729 444 H CA -0.805 55.231 56.048 -0.020 0.000 1.495 444 H CB -1.305 28.436 29.762 -0.036 0.000 1.807 444 H HN 0.016 8.121 8.280 0.000 0.175 0.554 445 K N 3.461 123.899 120.400 0.064 0.000 2.147 445 K HA -0.396 3.950 4.320 0.042 0.000 0.205 445 K C 1.437 178.080 176.600 0.072 0.000 1.049 445 K CA 3.870 60.189 56.287 0.053 0.000 0.936 445 K CB 0.105 32.627 32.500 0.036 0.000 0.722 445 K HN -0.342 7.890 8.250 0.018 0.028 0.446 446 Q N -2.311 117.542 119.800 0.088 0.000 2.050 446 Q HA -0.313 4.076 4.340 0.081 0.000 0.202 446 Q C 2.555 178.597 176.000 0.070 0.000 0.980 446 Q CA 3.729 59.581 55.803 0.082 0.000 0.840 446 Q CB -0.790 27.998 28.738 0.084 0.000 0.898 446 Q HN 0.318 8.625 8.270 0.098 0.022 0.424 447 E N -0.436 119.805 120.200 0.068 0.000 2.130 447 E HA -0.344 4.017 4.350 0.018 0.000 0.196 447 E C 1.487 178.107 176.600 0.035 0.000 0.998 447 E CA 3.043 59.463 56.400 0.033 0.000 0.806 447 E CB -0.922 28.783 29.700 0.008 0.000 0.738 447 E HN -0.059 8.363 8.360 0.104 0.000 0.459 448 A N -1.803 121.037 122.820 0.033 0.000 2.084 448 A HA -0.255 4.054 4.320 -0.018 0.000 0.221 448 A C 1.574 179.145 177.584 -0.021 0.000 1.161 448 A CA 2.305 54.336 52.037 -0.010 0.000 0.653 448 A CB -1.051 17.936 19.000 -0.022 0.000 0.802 448 A HN -0.602 7.469 8.150 0.048 0.108 0.457 449 A N -0.727 122.121 122.820 0.047 0.000 1.837 449 A HA -0.397 4.037 4.320 0.190 0.000 0.216 449 A C 2.316 179.945 177.584 0.076 0.000 1.210 449 A CA 3.015 55.118 52.037 0.111 0.000 0.632 449 A CB -0.949 18.122 19.000 0.118 0.000 0.843 449 A HN 0.352 8.359 8.150 0.059 0.178 0.448 450 R N -0.559 119.975 120.500 0.057 0.000 2.105 450 R HA -0.251 4.124 4.340 0.059 0.000 0.239 450 R C 3.065 179.368 176.300 0.005 0.000 1.135 450 R CA 2.752 58.876 56.100 0.041 0.000 0.967 450 R CB -0.341 29.979 30.300 0.032 0.000 0.861 450 R HN -0.095 8.208 8.270 0.055 0.000 0.442 451 L N -0.514 120.701 121.223 -0.014 0.000 2.187 451 L HA -0.258 4.062 4.340 -0.032 0.000 0.213 451 L C 0.832 177.630 176.870 -0.120 0.000 1.100 451 L CA 3.190 58.001 54.840 -0.049 0.000 0.765 451 L CB 0.284 42.323 42.059 -0.034 0.000 0.904 451 L HN -0.444 7.774 8.230 0.002 0.013 0.437 452 L N -5.557 115.560 121.223 -0.177 0.000 3.014 452 L HA 0.213 4.387 4.340 -0.276 0.000 0.263 452 L C -0.403 176.390 176.870 -0.128 0.000 1.207 452 L CA -0.853 53.786 54.840 -0.335 0.000 1.017 452 L CB 0.507 42.066 42.059 -0.832 0.000 1.360 452 L HN -0.504 7.486 8.230 -0.127 0.164 0.560 453 G N -1.535 107.283 108.800 0.030 0.000 2.341 453 G HA2 -0.311 3.717 3.960 0.114 0.000 0.292 453 G HA3 -0.311 3.734 3.960 0.141 0.000 0.292 453 G C -0.167 174.958 174.900 0.375 0.000 1.021 453 G CA 1.368 46.561 45.100 0.155 0.000 0.905 453 G HN -0.183 7.904 8.290 -0.001 0.202 0.508 454 W N -0.315 120.987 121.300 0.005 0.000 3.411 454 W HA 0.050 4.713 4.660 0.004 0.000 0.247 454 W C -0.220 176.303 176.519 0.007 0.000 0.941 454 W CA 0.547 57.895 57.345 0.005 0.000 2.293 454 W CB 1.603 31.066 29.460 0.006 0.000 1.210 454 W HN 0.090 8.332 8.180 0.303 0.119 0.584 455 G N -5.115 103.859 108.800 0.291 0.000 2.315 455 G HA2 -0.241 3.792 3.960 0.122 0.000 0.296 455 G HA3 -0.241 3.784 3.960 0.108 0.000 0.296 455 G C -1.167 173.817 174.900 0.140 0.000 1.289 455 G CA -0.553 44.637 45.100 0.150 0.000 0.996 455 G HN -0.747 7.762 8.290 0.365 0.000 0.487 456 A N -0.988 121.884 122.820 0.088 0.000 1.997 456 A HA 0.006 4.383 4.320 0.095 0.000 0.212 456 A C 1.429 179.048 177.584 0.058 0.000 1.178 456 A CA 2.355 54.438 52.037 0.077 0.000 0.698 456 A CB 0.087 19.120 19.000 0.055 0.000 0.842 456 A HN 0.347 8.538 8.150 0.068 0.000 0.458 457 A N -1.787 121.053 122.820 0.034 0.000 1.930 457 A HA -0.209 4.115 4.320 0.008 0.000 0.217 457 A C 1.540 179.111 177.584 -0.021 0.000 1.175 457 A CA 2.885 54.924 52.037 0.004 0.000 0.627 457 A CB -0.929 18.065 19.000 -0.009 0.000 0.815 457 A HN 0.310 8.481 8.150 0.034 0.000 0.443 458 T N 1.184 115.717 114.554 -0.036 0.000 2.732 458 T HA -0.301 3.918 4.350 -0.220 0.000 0.261 458 T C 1.783 176.456 174.700 -0.044 0.000 1.040 458 T CA 4.525 66.530 62.100 -0.158 0.000 1.145 458 T CB -0.382 68.318 68.868 -0.281 0.000 0.866 458 T HN -0.336 7.903 8.240 -0.001 0.000 0.427 459 L N -0.710 120.625 121.223 0.186 0.000 2.189 459 L HA -0.355 4.324 4.340 0.565 0.000 0.214 459 L C 1.071 178.036 176.870 0.157 0.000 1.097 459 L CA 3.165 58.193 54.840 0.313 0.000 0.764 459 L CB -0.055 42.163 42.059 0.264 0.000 0.900 459 L HN -0.618 7.734 8.230 0.204 0.000 0.436 460 T N -1.447 113.155 114.554 0.081 0.000 2.925 460 T HA -0.089 4.297 4.350 0.061 0.000 0.245 460 T C 1.141 175.853 174.700 0.019 0.000 1.025 460 T CA 3.301 65.430 62.100 0.049 0.000 1.149 460 T CB 0.702 69.591 68.868 0.035 0.000 0.866 460 T HN -0.748 7.405 8.240 0.067 0.128 0.437 461 A N 1.660 124.472 122.820 -0.014 0.000 1.933 461 A HA -0.214 4.092 4.320 -0.022 0.000 0.218 461 A C 1.910 179.462 177.584 -0.053 0.000 1.175 461 A CA 3.169 55.182 52.037 -0.039 0.000 0.628 461 A CB -0.606 18.354 19.000 -0.068 0.000 0.814 461 A HN 0.450 8.475 8.150 -0.018 0.113 0.444 462 K N -2.263 118.084 120.400 -0.088 0.000 2.365 462 K HA -0.182 4.070 4.320 -0.114 0.000 0.199 462 K C 1.968 178.587 176.600 0.031 0.000 1.045 462 K CA 2.090 58.320 56.287 -0.095 0.000 0.962 462 K CB -0.102 32.221 32.500 -0.295 0.000 0.759 462 K HN 0.333 8.390 8.250 -0.102 0.132 0.469 463 L N -0.910 120.350 121.223 0.061 0.000 2.027 463 L HA -0.316 4.088 4.340 0.107 0.000 0.206 463 L C 1.675 178.575 176.870 0.049 0.000 1.074 463 L CA 3.210 58.097 54.840 0.078 0.000 0.745 463 L CB -0.049 42.056 42.059 0.075 0.000 0.898 463 L HN -0.759 7.337 8.230 0.049 0.163 0.433 464 K N -2.094 118.325 120.400 0.031 0.000 2.243 464 K HA -0.240 4.096 4.320 0.028 0.000 0.201 464 K C 2.239 178.850 176.600 0.018 0.000 1.051 464 K CA 2.732 59.033 56.287 0.023 0.000 0.970 464 K CB -0.165 32.345 32.500 0.016 0.000 0.755 464 K HN -0.746 7.519 8.250 0.025 0.000 0.465 465 E N 0.078 120.284 120.200 0.009 0.000 2.038 465 E HA -0.315 4.035 4.350 0.000 0.000 0.195 465 E C 2.189 178.801 176.600 0.020 0.000 1.000 465 E CA 3.447 59.848 56.400 0.003 0.000 0.803 465 E CB 0.021 29.708 29.700 -0.022 0.000 0.750 465 E HN -0.512 7.825 8.360 0.004 0.025 0.448 466 L N -3.063 118.180 121.223 0.034 0.000 2.079 466 L HA -0.226 4.145 4.340 0.051 0.000 0.210 466 L C 2.803 179.701 176.870 0.047 0.000 1.081 466 L CA 2.331 57.201 54.840 0.050 0.000 0.752 466 L CB -0.201 41.899 42.059 0.069 0.000 0.896 466 L HN -0.737 7.514 8.230 0.035 0.000 0.433 467 G N -2.422 106.402 108.800 0.041 0.000 2.572 467 G HA2 -0.223 3.761 3.960 0.040 0.000 0.216 467 G HA3 -0.223 3.757 3.960 0.034 0.000 0.216 467 G C 0.458 175.377 174.900 0.031 0.000 1.133 467 G CA 1.041 46.163 45.100 0.037 0.000 0.791 467 G HN -0.680 7.539 8.290 0.040 0.095 0.538 468 M N -0.832 118.784 119.600 0.027 0.000 2.202 468 M HA -0.251 4.241 4.480 0.019 0.000 0.262 468 M C 0.065 176.380 176.300 0.026 0.000 1.063 468 M CA 1.469 56.782 55.300 0.022 0.000 1.097 468 M CB 0.552 33.162 32.600 0.016 0.000 1.382 468 M HN -0.167 7.972 8.290 0.026 0.167 0.413 469 E N 0.000 120.220 120.200 0.033 0.000 2.725 469 E HA 0.000 4.378 4.350 0.047 0.000 0.291 469 E CA 0.000 56.423 56.400 0.038 0.000 0.976 469 E CB 0.000 29.723 29.700 0.038 0.000 0.812 469 E HN 0.000 8.359 8.360 0.035 0.022 0.440