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 1ity_2_A DATA FIRST_RESID 373 DATA SEQUENCE EKHRARKRQA WLWEEDKNLR SGVRKYGEGN WSKILLHYKF NNRTSVMLKD DATA SEQUENCE RWRTMKKLKL ISSDSED 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 373 E HA 0.000 4.332 4.350 -0.031 0.000 0.291 373 E C 0.000 176.564 176.600 -0.061 0.000 1.382 373 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 373 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 374 K N -0.003 120.324 120.400 -0.121 0.000 2.026 374 K HA -0.060 4.113 4.320 -0.245 0.000 0.208 374 K C -0.125 176.229 176.600 -0.410 0.000 1.048 374 K CA 1.716 57.825 56.287 -0.295 0.000 0.929 374 K CB 0.417 32.706 32.500 -0.351 0.000 0.713 374 K HN 0.064 8.257 8.250 -0.095 0.000 0.439 375 H N -3.684 115.391 119.070 0.008 0.000 2.961 375 H HA 0.172 4.734 4.556 0.010 0.000 0.371 375 H C -0.918 174.416 175.328 0.010 0.000 1.190 375 H CA -0.490 55.564 56.048 0.010 0.000 1.138 375 H CB 1.773 31.542 29.762 0.011 0.000 1.816 375 H HN -0.456 7.793 8.280 -0.051 0.000 0.551 376 R N 3.147 123.735 120.500 0.146 0.000 2.513 376 R HA 0.174 4.556 4.340 0.069 0.000 0.283 376 R C -0.684 175.653 176.300 0.060 0.000 1.535 376 R CA -0.339 55.809 56.100 0.079 0.000 1.315 376 R CB 0.334 30.666 30.300 0.055 0.000 1.163 376 R HN 0.528 8.893 8.270 0.160 0.000 0.573 377 A N 3.576 126.429 122.820 0.055 0.000 2.822 377 A HA -0.338 4.002 4.320 0.034 0.000 0.287 377 A C 0.090 177.684 177.584 0.017 0.000 1.479 377 A CA 0.233 52.291 52.037 0.034 0.000 0.779 377 A CB -0.457 18.559 19.000 0.027 0.000 1.022 377 A HN 0.758 8.948 8.150 0.066 0.000 0.532 378 R N -2.376 118.123 120.500 -0.001 0.000 3.852 378 R HA -0.510 3.737 4.340 -0.154 0.000 0.396 378 R C -0.972 175.308 176.300 -0.033 0.000 0.269 378 R CA 2.661 58.718 56.100 -0.072 0.000 1.262 378 R CB -0.771 29.475 30.300 -0.090 0.000 0.922 378 R HN 0.432 8.703 8.270 0.033 0.019 0.581 379 K N -1.735 118.656 120.400 -0.015 0.000 3.054 379 K HA 0.247 4.576 4.320 0.014 0.000 0.203 379 K C -0.048 176.568 176.600 0.027 0.000 1.126 379 K CA -0.328 55.963 56.287 0.007 0.000 1.023 379 K CB -0.610 31.890 32.500 0.000 0.000 0.722 379 K HN 0.017 8.257 8.250 -0.016 0.000 0.441 380 R N 0.828 121.345 120.500 0.028 0.000 2.115 380 R HA -0.193 4.177 4.340 0.051 0.000 0.230 380 R C 0.105 176.433 176.300 0.046 0.000 1.111 380 R CA 1.727 57.851 56.100 0.040 0.000 0.976 380 R CB 0.239 30.559 30.300 0.032 0.000 0.870 380 R HN 0.092 8.374 8.270 0.020 0.000 0.445 381 Q N -2.273 117.551 119.800 0.040 0.000 3.025 381 Q HA -0.119 4.239 4.340 0.030 0.000 0.251 381 Q C -0.899 175.150 176.000 0.080 0.000 1.348 381 Q CA 0.206 56.035 55.803 0.044 0.000 0.906 381 Q CB -2.682 26.076 28.738 0.032 0.000 1.764 381 Q HN 0.224 8.490 8.270 0.034 0.024 0.535 382 A N -0.315 122.577 122.820 0.121 0.000 3.367 382 A HA 0.287 4.742 4.320 0.224 0.000 0.208 382 A C -1.490 176.286 177.584 0.320 0.000 1.043 382 A CA 0.183 52.335 52.037 0.191 0.000 1.079 382 A CB 0.626 19.698 19.000 0.119 0.000 1.314 382 A HN 0.135 8.299 8.150 0.106 0.049 0.668 383 W N -3.108 118.201 121.300 0.015 0.000 3.078 383 W HA -0.387 4.286 4.660 0.022 0.000 0.170 383 W C -2.400 174.130 176.519 0.018 0.000 0.630 383 W CA 0.804 58.162 57.345 0.023 0.000 0.459 383 W CB -0.565 28.916 29.460 0.035 0.000 2.859 383 W HN -0.142 8.177 8.180 0.232 0.000 0.416 384 L N -2.354 118.993 121.223 0.206 0.000 2.409 384 L HA 0.326 4.760 4.340 0.157 0.000 0.255 384 L C 0.046 176.978 176.870 0.104 0.000 1.027 384 L CA -1.317 53.562 54.840 0.066 0.000 0.834 384 L CB 3.098 45.039 42.059 -0.196 0.000 1.426 384 L HN -0.258 8.121 8.230 0.248 0.000 0.411 385 W N -0.917 120.459 121.300 0.127 0.000 2.318 385 W HA -0.192 4.548 4.660 0.134 0.000 0.313 385 W C 1.119 177.707 176.519 0.114 0.000 1.221 385 W CA 2.787 60.201 57.345 0.115 0.000 1.266 385 W CB -0.866 28.638 29.460 0.073 0.000 1.150 385 W HN 0.479 8.834 8.180 0.290 0.000 0.496 386 E N 0.310 120.099 120.200 -0.685 0.000 2.058 386 E HA -0.351 3.824 4.350 -0.292 0.000 0.194 386 E C 1.712 178.165 176.600 -0.244 0.000 0.997 386 E CA 3.314 59.338 56.400 -0.626 0.000 0.801 386 E CB -1.072 27.944 29.700 -1.141 0.000 0.746 386 E HN 0.275 7.578 8.360 -1.762 0.000 0.450 387 E N -2.383 117.695 120.200 -0.203 0.000 2.058 387 E HA -0.352 3.978 4.350 -0.263 -0.138 0.194 387 E C 2.590 179.405 176.600 0.359 0.000 0.997 387 E CA 3.470 59.840 56.400 -0.049 0.000 0.801 387 E CB -0.675 28.919 29.700 -0.175 0.000 0.746 387 E HN 0.159 8.340 8.360 -0.298 0.000 0.450 388 D N -0.403 120.270 120.400 0.455 0.000 2.117 388 D HA -0.288 4.704 4.640 0.587 0.000 0.197 388 D C 2.408 178.884 176.300 0.293 0.000 0.987 388 D CA 3.560 57.827 54.000 0.446 0.000 0.829 388 D CB -0.500 40.501 40.800 0.336 0.000 0.961 388 D HN -0.082 8.509 8.370 0.368 0.000 0.460 389 K N -0.109 120.412 120.400 0.202 0.000 2.026 389 K HA -0.370 4.042 4.320 0.152 0.000 0.208 389 K C 2.361 178.967 176.600 0.009 0.000 1.048 389 K CA 3.293 59.660 56.287 0.134 0.000 0.929 389 K CB -0.273 32.324 32.500 0.161 0.000 0.713 389 K HN 0.038 8.328 8.250 0.199 0.080 0.439 390 N N 0.528 119.182 118.700 -0.077 0.000 2.061 390 N HA -0.389 4.065 4.740 -0.476 0.000 0.193 390 N C 2.117 177.455 175.510 -0.287 0.000 1.030 390 N CA 3.448 56.293 53.050 -0.341 0.000 0.856 390 N CB 0.024 38.167 38.487 -0.573 0.000 1.023 390 N HN 0.066 8.417 8.380 -0.048 0.000 0.424 391 L N 0.355 121.715 121.223 0.228 0.000 1.970 391 L HA -0.377 4.279 4.340 0.525 0.000 0.212 391 L C 1.131 178.045 176.870 0.075 0.000 1.071 391 L CA 3.504 58.575 54.840 0.386 0.000 0.751 391 L CB -0.342 42.075 42.059 0.597 0.000 0.889 391 L HN 0.221 8.652 8.230 0.335 0.000 0.432 392 R N -1.642 118.940 120.500 0.137 0.000 2.091 392 R HA -0.499 3.893 4.340 0.087 0.000 0.238 392 R C 2.365 178.623 176.300 -0.072 0.000 1.136 392 R CA 3.940 60.113 56.100 0.121 0.000 0.959 392 R CB -0.176 30.293 30.300 0.281 0.000 0.856 392 R HN 0.346 8.755 8.270 0.233 0.000 0.437 393 S N -0.475 115.122 115.700 -0.172 0.000 2.368 393 S HA -0.293 4.102 4.470 -0.125 0.000 0.225 393 S C 2.359 176.729 174.600 -0.383 0.000 1.030 393 S CA 4.390 62.436 58.200 -0.258 0.000 0.999 393 S CB -0.577 62.449 63.200 -0.291 0.000 0.844 393 S HN 0.249 8.461 8.310 -0.164 0.000 0.459 394 G N 1.629 110.103 108.800 -0.543 0.000 2.459 394 G HA2 -0.294 3.620 3.960 -0.077 0.000 0.217 394 G HA3 -0.294 3.653 3.960 -0.022 0.000 0.217 394 G C 0.902 175.689 174.900 -0.187 0.000 1.183 394 G CA 2.122 47.093 45.100 -0.214 0.000 0.776 394 G HN 0.161 8.060 8.290 -0.652 0.000 0.552 395 V N 3.312 123.071 119.914 -0.258 0.000 2.343 395 V HA -0.402 3.614 4.120 -0.329 -0.094 0.247 395 V C 2.437 178.372 176.094 -0.264 0.000 1.051 395 V CA 3.666 65.741 62.300 -0.375 0.000 1.036 395 V CB -0.780 30.543 31.823 -0.833 0.000 0.654 395 V HN 0.188 8.220 8.190 -0.263 0.000 0.451 396 R N 0.176 120.550 120.500 -0.210 0.000 2.091 396 R HA -0.301 3.995 4.340 -0.073 0.000 0.238 396 R C 1.878 178.068 176.300 -0.183 0.000 1.136 396 R CA 3.365 59.386 56.100 -0.132 0.000 0.959 396 R CB -0.058 30.194 30.300 -0.080 0.000 0.856 396 R HN -0.006 7.959 8.270 -0.214 0.177 0.437 397 K N -2.811 117.382 120.400 -0.345 0.000 2.005 397 K HA -0.164 3.991 4.320 -0.275 0.000 0.206 397 K C 2.012 178.386 176.600 -0.377 0.000 1.044 397 K CA 2.660 58.655 56.287 -0.487 0.000 0.942 397 K CB 0.829 32.752 32.500 -0.962 0.000 0.727 397 K HN -0.398 7.613 8.250 -0.398 0.000 0.439 398 Y N -5.033 115.278 120.300 0.018 0.000 2.457 398 Y HA 0.080 4.637 4.550 0.012 0.000 0.263 398 Y C -0.057 175.788 175.900 -0.093 0.000 1.164 398 Y CA -1.516 56.583 58.100 -0.002 0.000 1.274 398 Y CB 0.114 38.616 38.460 0.070 0.000 1.097 398 Y HN -0.085 7.780 8.280 -0.691 0.000 0.523 399 G N -0.827 107.934 108.800 -0.066 0.000 2.787 399 G HA2 -0.301 3.634 3.960 -0.146 0.000 0.685 399 G HA3 -0.301 3.593 3.960 -0.110 0.000 0.685 399 G C -0.920 173.793 174.900 -0.311 0.000 1.437 399 G CA -0.655 44.356 45.100 -0.147 0.000 0.872 399 G HN -0.417 7.709 8.290 -0.123 0.090 0.566 400 E N 0.887 120.835 120.200 -0.421 0.000 2.622 400 E HA -0.116 3.568 4.350 -1.110 0.000 0.255 400 E C 1.179 177.237 176.600 -0.904 0.000 1.313 400 E CA -0.638 55.274 56.400 -0.813 0.000 1.011 400 E CB 0.673 30.030 29.700 -0.573 0.000 1.173 400 E HN -0.018 8.180 8.360 -0.270 0.000 0.601 401 G N -1.238 106.665 108.800 -1.495 0.000 2.708 401 G HA2 -0.408 3.094 3.960 -0.762 0.000 0.229 401 G HA3 -0.408 3.237 3.960 -0.525 0.000 0.229 401 G C -0.280 173.919 174.900 -1.168 0.000 1.236 401 G CA 1.468 45.941 45.100 -1.045 0.000 0.749 401 G HN 0.425 7.305 8.290 -2.349 0.000 0.515 402 N N 2.935 121.143 118.700 -0.820 0.000 3.193 402 N HA 0.067 4.606 4.740 -0.336 0.000 0.312 402 N C 0.516 175.792 175.510 -0.389 0.000 1.261 402 N CA -1.892 50.881 53.050 -0.462 0.000 1.208 402 N CB -1.546 36.781 38.487 -0.267 0.000 1.471 402 N HN -0.276 7.564 8.380 -0.733 0.100 0.548 403 W N 0.706 121.961 121.300 -0.076 0.000 2.350 403 W HA -0.428 4.174 4.660 -0.098 0.000 0.289 403 W C 1.710 178.162 176.519 -0.112 0.000 1.215 403 W CA 3.249 60.538 57.345 -0.093 0.000 1.236 403 W CB -0.440 28.971 29.460 -0.081 0.000 1.130 403 W HN 0.229 7.925 8.180 -0.674 0.079 0.541 404 S N -1.163 114.573 115.700 0.061 0.000 2.356 404 S HA -0.377 4.097 4.470 0.007 0.000 0.223 404 S C 2.131 176.649 174.600 -0.137 0.000 1.032 404 S CA 3.427 61.614 58.200 -0.022 0.000 1.005 404 S CB -0.817 62.363 63.200 -0.033 0.000 0.867 404 S HN 0.265 8.582 8.310 0.042 0.018 0.449 405 K N 1.249 121.501 120.400 -0.247 0.000 2.026 405 K HA -0.256 3.624 4.320 -0.733 0.000 0.208 405 K C 2.698 178.899 176.600 -0.665 0.000 1.048 405 K CA 3.198 59.120 56.287 -0.608 0.000 0.929 405 K CB -0.157 32.037 32.500 -0.509 0.000 0.713 405 K HN -0.723 7.413 8.250 -0.190 0.000 0.439 406 I N 0.301 120.771 120.570 -0.167 0.000 2.127 406 I HA -0.469 3.917 4.170 0.360 0.000 0.241 406 I C 2.031 178.333 176.117 0.308 0.000 1.075 406 I CA 4.461 65.877 61.300 0.194 0.000 1.334 406 I CB 0.037 38.211 38.000 0.289 0.000 1.040 406 I HN -0.093 8.048 8.210 -0.115 0.000 0.405 407 L N -1.281 120.036 121.223 0.157 0.000 2.083 407 L HA -0.334 4.208 4.340 0.336 0.000 0.209 407 L C 1.279 178.265 176.870 0.194 0.000 1.083 407 L CA 2.845 57.789 54.840 0.174 0.000 0.752 407 L CB 0.143 42.195 42.059 -0.012 0.000 0.899 407 L HN -0.025 8.140 8.230 0.074 0.109 0.433 408 L N -3.795 117.441 121.223 0.022 0.000 2.044 408 L HA -0.307 4.065 4.340 0.054 0.000 0.205 408 L C 0.925 177.869 176.870 0.123 0.000 1.075 408 L CA 2.590 57.438 54.840 0.013 0.000 0.747 408 L CB -0.302 41.695 42.059 -0.103 0.000 0.903 408 L HN -0.365 7.698 8.230 -0.099 0.107 0.435 409 H N -3.675 115.434 119.070 0.065 0.000 2.299 409 H HA -0.186 4.335 4.556 -0.057 0.000 0.302 409 H C 1.144 176.487 175.328 0.025 0.000 1.078 409 H CA 1.802 57.862 56.048 0.020 0.000 1.323 409 H CB 0.604 30.346 29.762 -0.033 0.000 1.381 409 H HN -0.279 7.894 8.280 -0.179 0.000 0.498 410 Y N -0.953 119.512 120.300 0.275 0.000 2.376 410 Y HA -0.002 4.576 4.550 0.047 0.000 0.325 410 Y C -0.684 175.209 175.900 -0.011 0.000 1.199 410 Y CA 0.044 58.201 58.100 0.095 0.000 1.206 410 Y CB 1.631 40.122 38.460 0.051 0.000 1.229 410 Y HN -0.214 8.453 8.280 0.645 0.000 0.480 411 K N -0.136 120.223 120.400 -0.068 0.000 2.237 411 K HA 0.051 4.383 4.320 0.020 0.000 0.270 411 K C -1.307 175.041 176.600 -0.420 0.000 1.015 411 K CA 0.407 56.621 56.287 -0.121 0.000 0.949 411 K CB 0.831 33.255 32.500 -0.126 0.000 0.976 411 K HN 0.073 8.275 8.250 -0.080 0.000 0.472 412 F N -1.807 118.112 119.950 -0.053 0.000 2.596 412 F HA 0.090 4.646 4.527 -0.200 -0.149 0.311 412 F C -0.324 175.372 175.800 -0.174 0.000 1.116 412 F CA -0.971 56.938 58.000 -0.152 0.000 0.957 412 F CB 4.139 43.046 39.000 -0.155 0.000 1.250 412 F HN -0.147 8.209 8.300 0.093 0.000 0.444 413 N N 6.169 124.828 118.700 -0.068 0.000 2.971 413 N HA -0.196 4.499 4.740 -0.075 0.000 0.294 413 N C -1.085 174.362 175.510 -0.105 0.000 1.210 413 N CA -0.648 52.339 53.050 -0.105 0.000 1.157 413 N CB -1.205 37.187 38.487 -0.157 0.000 1.450 413 N HN 0.561 9.430 8.380 -0.138 -0.571 0.527 414 N N -0.066 118.601 118.700 -0.055 0.000 2.471 414 N HA -0.388 4.333 4.740 -0.031 0.000 0.286 414 N C -1.651 173.803 175.510 -0.093 0.000 1.327 414 N CA 1.066 54.083 53.050 -0.056 0.000 0.657 414 N CB -0.822 37.635 38.487 -0.050 0.000 0.901 414 N HN -0.172 8.151 8.380 -0.018 0.047 0.531 415 R N 1.911 122.356 120.500 -0.093 0.000 2.885 415 R HA 0.566 4.847 4.340 -0.099 0.000 0.260 415 R C -1.346 174.895 176.300 -0.098 0.000 1.107 415 R CA -1.261 54.759 56.100 -0.133 0.000 0.978 415 R CB 2.751 32.879 30.300 -0.287 0.000 1.227 415 R HN 0.326 8.562 8.270 -0.056 0.000 0.473 416 T N -3.328 111.169 114.554 -0.095 0.000 2.841 416 T HA 0.288 4.603 4.350 -0.060 0.000 0.296 416 T C 0.648 175.289 174.700 -0.098 0.000 1.166 416 T CA -2.329 59.728 62.100 -0.071 0.000 1.007 416 T CB 2.825 71.669 68.868 -0.041 0.000 1.253 416 T HN -0.318 7.870 8.240 -0.087 0.000 0.511 417 S N 1.202 116.870 115.700 -0.053 0.000 2.383 417 S HA -0.385 4.089 4.470 0.007 0.000 0.229 417 S C 1.978 176.455 174.600 -0.204 0.000 1.030 417 S CA 2.705 60.883 58.200 -0.036 0.000 1.002 417 S CB -0.558 62.696 63.200 0.090 0.000 0.829 417 S HN 0.522 8.818 8.310 -0.023 0.000 0.467 418 V N 2.565 122.403 119.914 -0.127 0.000 2.261 418 V HA -0.355 3.673 4.120 -0.155 0.000 0.246 418 V C 2.155 178.138 176.094 -0.185 0.000 1.047 418 V CA 3.400 65.617 62.300 -0.139 0.000 1.015 418 V CB -0.689 31.096 31.823 -0.064 0.000 0.642 418 V HN -0.051 8.088 8.190 -0.068 0.010 0.446 419 M N -0.601 118.937 119.600 -0.103 0.000 2.065 419 M HA -0.381 4.092 4.480 -0.011 0.000 0.259 419 M C 2.571 178.811 176.300 -0.100 0.000 1.069 419 M CA 3.087 58.386 55.300 -0.003 0.000 1.110 419 M CB -0.858 31.846 32.600 0.174 0.000 1.328 419 M HN -0.464 7.783 8.290 -0.072 0.000 0.405 420 L N -1.364 119.736 121.223 -0.205 0.000 2.012 420 L HA -0.514 3.756 4.340 -0.116 0.000 0.210 420 L C 1.789 178.071 176.870 -0.979 0.000 1.073 420 L CA 4.480 59.067 54.840 -0.422 0.000 0.748 420 L CB -0.864 40.944 42.059 -0.418 0.000 0.891 420 L HN 0.138 8.251 8.230 -0.195 0.000 0.431 421 K N -0.047 119.555 120.400 -1.330 0.000 1.987 421 K HA -0.536 2.623 4.320 -1.935 0.000 0.216 421 K C 1.811 178.114 176.600 -0.494 0.000 1.051 421 K CA 3.962 59.511 56.287 -1.230 0.000 0.942 421 K CB -0.350 31.714 32.500 -0.727 0.000 0.722 421 K HN 0.144 7.638 8.250 -1.083 0.106 0.444 422 D N -0.937 119.254 120.400 -0.347 0.000 2.104 422 D HA -0.303 4.240 4.640 -0.161 0.000 0.194 422 D C 2.778 178.919 176.300 -0.265 0.000 0.994 422 D CA 3.209 57.073 54.000 -0.226 0.000 0.830 422 D CB -0.605 40.089 40.800 -0.176 0.000 0.959 422 D HN 0.045 8.201 8.370 -0.356 0.000 0.452 423 R N 0.853 121.120 120.500 -0.388 0.000 2.080 423 R HA -0.279 3.755 4.340 -0.511 0.000 0.236 423 R C 2.060 178.188 176.300 -0.288 0.000 1.137 423 R CA 2.842 58.632 56.100 -0.517 0.000 0.943 423 R CB -0.337 29.346 30.300 -1.028 0.000 0.846 423 R HN 0.019 8.043 8.270 -0.411 0.000 0.431 424 W N -0.855 120.213 121.300 -0.386 0.000 2.358 424 W HA -0.310 4.269 4.660 -0.134 0.000 0.303 424 W C 1.812 178.271 176.519 -0.099 0.000 1.208 424 W CA 2.856 60.096 57.345 -0.175 0.000 1.274 424 W CB 0.349 29.787 29.460 -0.037 0.000 1.138 424 W HN 0.081 8.152 8.180 -0.182 0.000 0.515 425 R N -2.704 117.772 120.500 -0.039 0.000 2.083 425 R HA -0.368 3.937 4.340 -0.058 0.000 0.237 425 R C 2.496 178.694 176.300 -0.170 0.000 1.137 425 R CA 3.451 59.504 56.100 -0.078 0.000 0.951 425 R CB -0.804 29.483 30.300 -0.021 0.000 0.851 425 R HN 0.270 8.534 8.270 -0.010 0.000 0.434 426 T N 2.887 117.331 114.554 -0.183 0.000 2.684 426 T HA -0.373 3.891 4.350 -0.144 0.000 0.267 426 T C 1.989 176.559 174.700 -0.217 0.000 1.036 426 T CA 4.685 66.677 62.100 -0.181 0.000 1.148 426 T CB -0.440 68.316 68.868 -0.187 0.000 0.863 426 T HN 0.204 8.334 8.240 -0.183 0.000 0.436 427 M N 0.646 120.070 119.600 -0.293 0.000 2.086 427 M HA -0.515 3.819 4.480 -0.243 0.000 0.261 427 M C 1.792 177.864 176.300 -0.380 0.000 1.067 427 M CA 4.129 59.230 55.300 -0.333 0.000 1.116 427 M CB -0.209 32.151 32.600 -0.400 0.000 1.348 427 M HN -0.397 7.709 8.290 -0.307 0.000 0.407 428 K N -1.727 118.365 120.400 -0.514 0.000 2.044 428 K HA -0.394 3.659 4.320 -0.445 0.000 0.210 428 K C 2.596 179.061 176.600 -0.225 0.000 1.049 428 K CA 3.450 59.486 56.287 -0.417 0.000 0.927 428 K CB -0.257 32.005 32.500 -0.396 0.000 0.713 428 K HN 0.074 7.949 8.250 -0.625 0.000 0.443 429 K N -1.477 118.815 120.400 -0.180 0.000 1.992 429 K HA -0.108 4.154 4.320 -0.097 0.000 0.210 429 K C 2.662 179.195 176.600 -0.111 0.000 1.036 429 K CA 2.648 58.864 56.287 -0.118 0.000 0.946 429 K CB 0.295 32.739 32.500 -0.093 0.000 0.742 429 K HN -0.209 7.920 8.250 -0.201 0.000 0.442 430 L N -1.967 119.187 121.223 -0.115 0.000 2.821 430 L HA -0.074 4.218 4.340 -0.079 0.000 0.239 430 L C -0.933 175.873 176.870 -0.107 0.000 1.391 430 L CA -0.197 54.585 54.840 -0.097 0.000 1.231 430 L CB -1.291 40.716 42.059 -0.087 0.000 1.598 430 L HN -0.058 8.096 8.230 -0.127 0.000 0.428 431 K N -1.110 119.221 120.400 -0.116 0.000 1.602 431 K HA -0.005 4.263 4.320 -0.086 0.000 0.104 431 K C -1.127 175.404 176.600 -0.114 0.000 2.223 431 K CA 0.427 56.645 56.287 -0.114 0.000 1.027 431 K CB 1.534 33.951 32.500 -0.138 0.000 2.408 431 K HN -0.136 7.952 8.250 -0.115 0.094 0.369 432 L N -4.277 116.869 121.223 -0.129 0.000 3.795 432 L HA -0.407 4.022 4.340 -0.124 -0.164 0.489 432 L C 0.485 177.287 176.870 -0.113 0.000 1.259 432 L CA 0.482 55.256 54.840 -0.110 0.000 0.765 432 L CB -2.748 39.270 42.059 -0.069 0.000 1.519 432 L HN -0.477 7.668 8.230 -0.142 0.000 0.842 433 I N -1.279 119.182 120.570 -0.181 0.000 2.145 433 I HA -0.367 3.730 4.170 -0.122 0.000 0.244 433 I C 0.152 176.229 176.117 -0.066 0.000 1.075 433 I CA 2.121 63.320 61.300 -0.170 0.000 1.332 433 I CB -0.274 37.492 38.000 -0.389 0.000 1.033 433 I HN -0.173 7.885 8.210 -0.253 0.000 0.410 434 S N -3.766 111.902 115.700 -0.053 0.000 2.605 434 S HA 0.153 4.630 4.470 0.012 0.000 0.142 434 S C -1.549 173.052 174.600 0.002 0.000 1.452 434 S CA -0.255 57.952 58.200 0.011 0.000 1.240 434 S CB 0.385 63.634 63.200 0.082 0.000 1.538 434 S HN -0.191 8.049 8.310 -0.104 0.008 0.394 435 S N 1.866 117.555 115.700 -0.018 0.000 2.461 435 S HA 0.281 4.749 4.470 -0.003 0.000 0.216 435 S C -1.099 173.492 174.600 -0.015 0.000 1.201 435 S CA 0.057 58.247 58.200 -0.017 0.000 1.171 435 S CB 1.093 64.270 63.200 -0.038 0.000 1.169 435 S HN -0.297 7.998 8.310 -0.026 0.000 0.456 436 D N 4.148 124.546 120.400 -0.004 0.000 2.320 436 D HA -0.079 4.556 4.640 -0.007 0.000 0.228 436 D C 0.645 176.942 176.300 -0.004 0.000 0.978 436 D CA 1.776 55.774 54.000 -0.004 0.000 0.905 436 D CB 0.500 41.301 40.800 0.002 0.000 1.051 436 D HN 0.133 8.504 8.370 0.002 0.000 0.471 437 S N 0.258 115.958 115.700 -0.001 0.000 4.051 437 S HA -0.027 4.442 4.470 -0.001 0.000 0.215 437 S C -0.586 174.012 174.600 -0.003 0.000 1.289 437 S CA 0.342 58.541 58.200 -0.000 0.000 0.907 437 S CB -1.209 61.993 63.200 0.003 0.000 1.603 437 S HN -0.206 8.105 8.310 0.003 0.000 0.453 438 E N 4.817 125.013 120.200 -0.007 0.000 2.346 438 E HA 0.195 4.540 4.350 -0.008 0.000 0.239 438 E C -1.043 175.552 176.600 -0.009 0.000 0.943 438 E CA -0.988 55.407 56.400 -0.010 0.000 0.751 438 E CB 0.620 30.310 29.700 -0.016 0.000 1.241 438 E HN -0.203 8.104 8.360 -0.008 0.049 0.423 439 D N 0.000 120.396 120.400 -0.007 0.000 6.856 439 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 439 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 439 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 439 D HN 0.000 8.367 8.370 -0.005 0.000 0.683