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 2kxc_1_A DATA FIRST_RESID 336 DATA SEQUENCE GSHMKKQKVK TIFPHTAGSN KTLLSFAQGD VITLLIPEEK DGWLYGEHDV DATA SEQUENCE SKARGWFPSS YTKLLEE 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 336 G HA2 0.000 nan 3.960 nan 0.000 0.244 336 G HA3 0.000 3.829 3.960 -0.218 0.000 0.244 336 G C 0.000 174.823 174.900 -0.129 0.000 0.946 336 G CA 0.000 45.013 45.100 -0.144 0.000 0.502 337 S N -2.290 113.295 115.700 -0.192 0.000 2.784 337 S HA 0.111 4.553 4.470 -0.047 0.000 0.266 337 S C 0.533 175.117 174.600 -0.027 0.000 1.079 337 S CA 0.462 58.612 58.200 -0.083 0.000 0.989 337 S CB 0.588 63.775 63.200 -0.021 0.000 0.926 337 S HN 0.345 8.437 8.310 -0.363 0.000 0.497 338 H N 0.840 119.906 119.070 -0.006 0.000 2.674 338 H HA 0.350 4.903 4.556 -0.005 0.000 0.274 338 H C -1.206 174.118 175.328 -0.007 0.000 1.121 338 H CA -0.333 55.712 56.048 -0.006 0.000 1.132 338 H CB 0.343 30.102 29.762 -0.006 0.000 1.606 338 H HN -0.147 7.744 8.280 -0.648 0.000 0.558 339 M N -1.983 117.545 119.600 -0.120 0.000 2.520 339 M HA 0.317 4.795 4.480 -0.003 0.000 0.283 339 M C -1.353 174.906 176.300 -0.067 0.000 1.237 339 M CA -0.413 54.845 55.300 -0.070 0.000 0.885 339 M CB 3.406 35.945 32.600 -0.102 0.000 1.727 339 M HN -0.642 7.469 8.290 -0.188 0.066 0.468 340 K N -1.091 119.287 120.400 -0.037 0.000 3.054 340 K HA 0.199 4.497 4.320 -0.037 0.000 0.203 340 K C -1.660 174.926 176.600 -0.023 0.000 1.126 340 K CA -0.160 56.109 56.287 -0.029 0.000 1.023 340 K CB 0.484 32.974 32.500 -0.016 0.000 0.722 340 K HN 0.300 8.537 8.250 -0.023 0.000 0.441 341 K N 0.836 121.219 120.400 -0.029 0.000 2.307 341 K HA 0.187 4.495 4.320 -0.019 0.000 0.263 341 K C -0.509 176.073 176.600 -0.031 0.000 0.973 341 K CA -0.906 55.366 56.287 -0.026 0.000 0.846 341 K CB 0.501 32.986 32.500 -0.025 0.000 1.100 341 K HN -0.393 7.833 8.250 -0.039 0.000 0.438 342 Q N 5.081 124.866 119.800 -0.024 0.000 2.352 342 Q HA -0.024 4.300 4.340 -0.027 0.000 0.260 342 Q C -0.483 175.498 176.000 -0.031 0.000 0.976 342 Q CA 0.574 56.364 55.803 -0.023 0.000 0.881 342 Q CB 0.999 29.731 28.738 -0.010 0.000 1.235 342 Q HN 0.313 8.572 8.270 -0.018 0.000 0.419 343 K N 1.322 121.700 120.400 -0.037 0.000 2.466 343 K HA 0.615 5.012 4.320 -0.057 -0.110 0.260 343 K C -0.884 175.689 176.600 -0.046 0.000 1.011 343 K CA -1.497 54.758 56.287 -0.053 0.000 0.871 343 K CB 3.844 36.301 32.500 -0.071 0.000 1.404 343 K HN 0.016 8.245 8.250 -0.034 0.000 0.450 344 V N -5.455 114.418 119.914 -0.068 0.000 2.962 344 V HA 0.659 4.842 4.120 -0.047 -0.091 0.313 344 V C -2.491 173.524 176.094 -0.132 0.000 1.099 344 V CA -2.598 59.662 62.300 -0.067 0.000 0.971 344 V CB 3.744 35.560 31.823 -0.012 0.000 1.028 344 V HN 0.517 8.646 8.190 -0.101 0.000 0.430 345 K N 2.708 123.038 120.400 -0.117 0.000 2.292 345 K HA 0.902 5.291 4.320 -0.199 -0.188 0.257 345 K C 0.157 176.667 176.600 -0.149 0.000 0.940 345 K CA -2.250 53.948 56.287 -0.148 0.000 0.811 345 K CB 3.640 36.077 32.500 -0.105 0.000 1.120 345 K HN 0.600 8.803 8.250 -0.077 0.000 0.428 346 T N 3.452 117.877 114.554 -0.214 0.000 2.860 346 T HA 0.273 4.680 4.350 -0.133 -0.136 0.299 346 T C 1.019 175.675 174.700 -0.073 0.000 1.045 346 T CA -0.050 61.949 62.100 -0.168 0.000 1.071 346 T CB 1.147 69.851 68.868 -0.272 0.000 0.985 346 T HN 0.431 8.517 8.240 -0.256 0.000 0.537 347 I N -4.761 115.799 120.570 -0.016 0.000 4.439 347 I HA 0.341 4.366 4.170 -0.241 0.000 0.331 347 I C -1.235 174.622 176.117 -0.434 0.000 1.345 347 I CA -0.509 60.674 61.300 -0.194 0.000 1.193 347 I CB 1.615 39.508 38.000 -0.177 0.000 1.221 347 I HN 0.400 8.669 8.210 0.099 0.000 0.429 348 F N -0.725 119.312 119.950 0.146 0.000 2.693 348 F HA 0.356 4.956 4.527 0.121 0.000 0.309 348 F C -2.291 173.737 175.800 0.380 0.000 1.129 348 F CA -2.324 55.772 58.000 0.160 0.000 0.948 348 F CB 2.555 41.540 39.000 -0.025 0.000 1.315 348 F HN -0.708 7.782 8.300 0.317 0.000 0.447 349 P HA -0.016 4.778 4.420 0.412 -0.127 0.272 349 P C -2.276 175.188 177.300 0.273 0.000 1.230 349 P CA -0.165 63.151 63.100 0.360 0.000 0.788 349 P CB 1.294 33.131 31.700 0.227 0.000 0.949 350 H N -0.796 118.090 119.070 -0.307 0.000 2.961 350 H HA 0.302 4.736 4.556 -0.204 0.000 0.371 350 H C -1.467 173.646 175.328 -0.357 0.000 1.190 350 H CA -0.546 55.200 56.048 -0.504 0.000 1.138 350 H CB 3.988 32.995 29.762 -1.258 0.000 1.816 350 H HN 0.313 8.446 8.280 -0.245 0.000 0.551 351 T N 2.000 116.010 114.554 -0.906 0.000 2.894 351 T HA 0.299 4.442 4.350 -0.345 0.000 0.309 351 T C -0.815 173.577 174.700 -0.514 0.000 1.208 351 T CA -2.081 59.715 62.100 -0.507 0.000 1.016 351 T CB 1.719 70.435 68.868 -0.254 0.000 1.192 351 T HN 0.033 7.427 8.240 -1.409 0.000 0.491 352 A N 3.846 126.531 122.820 -0.226 0.000 1.930 352 A HA -0.105 4.177 4.320 -0.063 0.000 0.215 352 A C 0.767 178.310 177.584 -0.069 0.000 1.176 352 A CA 1.051 53.031 52.037 -0.095 0.000 0.632 352 A CB 0.157 19.145 19.000 -0.020 0.000 0.819 352 A HN 0.486 8.539 8.150 -0.161 0.000 0.445 353 G N -0.861 107.894 108.800 -0.074 0.000 4.300 353 G HA2 -0.431 3.501 3.960 -0.048 0.000 0.222 353 G HA3 -0.431 3.503 3.960 -0.043 0.000 0.222 353 G C 0.425 175.312 174.900 -0.023 0.000 1.344 353 G CA 1.645 46.718 45.100 -0.046 0.000 1.014 353 G HN -0.013 8.223 8.290 -0.091 0.000 0.641 354 S N -0.414 115.278 115.700 -0.013 0.000 3.073 354 S HA 0.108 4.574 4.470 -0.007 0.000 0.252 354 S C -1.685 172.913 174.600 -0.002 0.000 0.953 354 S CA -0.374 57.823 58.200 -0.005 0.000 1.105 354 S CB 1.550 64.749 63.200 -0.002 0.000 1.070 354 S HN -0.069 8.170 8.310 -0.011 0.064 0.574 355 N N 0.748 119.448 118.700 0.000 0.000 2.697 355 N HA 0.202 4.942 4.740 0.000 0.000 0.272 355 N C -1.283 174.236 175.510 0.015 0.000 1.381 355 N CA -0.676 52.377 53.050 0.006 0.000 0.797 355 N CB 2.054 40.546 38.487 0.008 0.000 1.523 355 N HN -0.456 7.922 8.380 -0.003 0.000 0.518 356 K N -0.628 119.787 120.400 0.025 0.000 2.462 356 K HA 0.166 4.506 4.320 0.033 0.000 0.201 356 K C 0.190 176.830 176.600 0.065 0.000 1.268 356 K CA 0.350 56.658 56.287 0.036 0.000 0.933 356 K CB 1.076 33.592 32.500 0.027 0.000 1.162 356 K HN 0.209 8.470 8.250 0.019 0.000 0.527 357 T N -0.084 114.518 114.554 0.080 0.000 3.219 357 T HA 0.012 4.442 4.350 0.133 0.000 0.249 357 T C -1.029 173.793 174.700 0.204 0.000 1.099 357 T CA 0.388 62.572 62.100 0.139 0.000 0.988 357 T CB 0.232 69.198 68.868 0.163 0.000 0.999 357 T HN -0.445 8.014 8.240 0.054 -0.186 0.550 358 L N 0.952 122.286 121.223 0.185 0.000 2.272 358 L HA 0.607 5.396 4.340 0.373 -0.225 0.289 358 L C -0.528 176.513 176.870 0.285 0.000 1.032 358 L CA -2.057 52.953 54.840 0.284 0.000 0.810 358 L CB 1.406 43.626 42.059 0.269 0.000 1.205 358 L HN -0.626 7.590 8.230 0.131 0.093 0.422 359 L N 5.282 126.734 121.223 0.381 0.000 2.361 359 L HA 0.199 4.676 4.340 0.229 0.000 0.278 359 L C -1.162 175.928 176.870 0.366 0.000 1.113 359 L CA -0.663 54.377 54.840 0.334 0.000 0.849 359 L CB 0.979 43.232 42.059 0.324 0.000 1.155 359 L HN 0.410 8.935 8.230 0.491 0.000 0.452 360 S N 5.878 121.700 115.700 0.204 0.000 2.616 360 S HA 0.234 4.727 4.470 -0.138 -0.106 0.277 360 S C -0.733 173.995 174.600 0.214 0.000 1.234 360 S CA -0.645 57.578 58.200 0.039 0.000 1.028 360 S CB 1.689 64.872 63.200 -0.029 0.000 0.988 360 S HN -0.003 8.402 8.310 0.159 0.000 0.522 361 F N -3.827 116.239 119.950 0.194 0.000 2.926 361 F HA 0.376 5.037 4.527 0.223 0.000 0.321 361 F C -2.391 173.530 175.800 0.203 0.000 1.168 361 F CA -1.171 56.973 58.000 0.239 0.000 0.890 361 F CB 0.774 39.939 39.000 0.275 0.000 1.357 361 F HN -0.247 7.895 8.300 -0.264 0.000 0.468 362 A N -2.241 120.886 122.820 0.512 0.000 2.347 362 A HA 0.516 5.020 4.320 0.306 0.000 0.301 362 A C -1.943 175.851 177.584 0.350 0.000 1.163 362 A CA -2.175 50.069 52.037 0.345 0.000 0.860 362 A CB 2.490 21.614 19.000 0.208 0.000 1.367 362 A HN 0.479 9.266 8.150 0.566 -0.297 0.461 363 Q N -0.121 119.808 119.800 0.214 0.000 2.364 363 Q HA -0.465 3.930 4.340 0.092 0.000 0.267 363 Q C 0.894 176.911 176.000 0.028 0.000 0.999 363 Q CA 1.869 57.721 55.803 0.082 0.000 0.886 363 Q CB -0.110 28.615 28.738 -0.022 0.000 1.243 363 Q HN 0.083 8.466 8.270 0.188 0.000 0.415 364 G N 6.143 114.923 108.800 -0.033 0.000 2.162 364 G HA2 -0.553 3.362 3.960 -0.075 0.000 0.260 364 G HA3 -0.553 3.384 3.960 -0.038 0.000 0.260 364 G C -0.530 174.335 174.900 -0.057 0.000 0.976 364 G CA -0.130 44.939 45.100 -0.052 0.000 0.655 364 G HN 0.330 8.477 8.290 -0.055 0.109 0.533 365 D N 0.128 120.489 120.400 -0.066 0.000 2.371 365 D HA 0.164 4.766 4.640 -0.063 0.000 0.242 365 D C -0.800 175.336 176.300 -0.274 0.000 1.218 365 D CA 0.754 54.674 54.000 -0.133 0.000 0.945 365 D CB 1.551 42.287 40.800 -0.107 0.000 1.137 365 D HN -0.301 7.990 8.370 -0.046 0.051 0.464 366 V N -0.069 119.641 119.914 -0.340 0.000 2.448 366 V HA 0.434 4.535 4.120 -0.274 -0.146 0.295 366 V C -0.949 174.870 176.094 -0.459 0.000 1.025 366 V CA -0.831 61.282 62.300 -0.311 0.000 0.859 366 V CB 1.432 33.152 31.823 -0.171 0.000 0.988 366 V HN 0.243 8.238 8.190 -0.325 0.000 0.431 367 I N 7.188 127.510 120.570 -0.413 0.000 2.582 367 I HA 0.373 4.436 4.170 -0.396 -0.130 0.292 367 I C -1.412 174.569 176.117 -0.226 0.000 1.066 367 I CA -1.271 59.781 61.300 -0.414 0.000 1.053 367 I CB 4.152 41.766 38.000 -0.643 0.000 1.241 367 I HN 0.686 8.696 8.210 -0.332 0.000 0.421 368 T N 7.524 121.979 114.554 -0.165 0.000 2.829 368 T HA 0.392 4.696 4.350 -0.078 0.000 0.282 368 T C -0.276 174.385 174.700 -0.065 0.000 0.990 368 T CA -0.574 61.469 62.100 -0.094 0.000 1.028 368 T CB 1.152 69.972 68.868 -0.080 0.000 0.951 368 T HN 0.651 8.673 8.240 -0.182 0.109 0.460 369 L N 3.865 125.077 121.223 -0.019 0.000 2.417 369 L HA -0.043 4.330 4.340 0.054 0.000 0.268 369 L C 0.002 176.868 176.870 -0.008 0.000 1.158 369 L CA 0.777 55.629 54.840 0.019 0.000 0.819 369 L CB 0.175 42.261 42.059 0.045 0.000 1.112 369 L HN 0.074 8.293 8.230 -0.018 0.000 0.458 370 L N 0.218 121.441 121.223 -0.000 0.000 2.966 370 L HA 0.250 4.597 4.340 0.012 0.000 0.262 370 L C 0.058 176.992 176.870 0.107 0.000 1.165 370 L CA -0.150 54.705 54.840 0.024 0.000 0.978 370 L CB 1.076 43.089 42.059 -0.076 0.000 1.337 370 L HN 0.232 8.473 8.230 0.018 0.000 0.563 371 I N -1.860 118.772 120.570 0.103 0.000 2.686 371 I HA 0.394 4.619 4.170 0.092 0.000 0.295 371 I C -1.452 174.713 176.117 0.080 0.000 1.114 371 I CA -2.280 59.083 61.300 0.104 0.000 1.038 371 I CB 2.427 40.511 38.000 0.140 0.000 1.238 371 I HN -0.518 7.747 8.210 0.091 0.000 0.420 372 P HA -0.012 4.434 4.420 0.045 0.000 0.237 372 P C -1.480 175.854 177.300 0.056 0.000 1.178 372 P CA 1.201 64.332 63.100 0.052 0.000 0.766 372 P CB 0.199 31.924 31.700 0.041 0.000 0.876 373 E N -1.542 118.702 120.200 0.074 0.000 2.392 373 E HA 0.103 4.491 4.350 0.062 0.000 0.279 373 E C -1.315 175.353 176.600 0.114 0.000 0.964 373 E CA -1.518 54.927 56.400 0.076 0.000 0.777 373 E CB 1.524 31.261 29.700 0.062 0.000 1.249 373 E HN -0.437 7.916 8.360 0.090 0.060 0.449 374 E N 0.724 120.985 120.200 0.102 0.000 2.391 374 E HA -0.105 4.372 4.350 0.212 0.000 0.255 374 E C -1.090 175.599 176.600 0.147 0.000 1.187 374 E CA -0.325 56.158 56.400 0.139 0.000 0.941 374 E CB 0.715 30.454 29.700 0.066 0.000 1.010 374 E HN -0.020 8.382 8.360 0.070 0.000 0.458 375 K N 1.038 121.541 120.400 0.173 0.000 2.572 375 K HA 0.207 4.562 4.320 0.058 0.000 0.244 375 K C -0.592 176.034 176.600 0.044 0.000 0.965 375 K CA -1.251 55.079 56.287 0.071 0.000 0.943 375 K CB 0.949 33.436 32.500 -0.023 0.000 1.154 375 K HN 0.587 8.875 8.250 0.246 0.110 0.447 376 D N 4.621 125.034 120.400 0.022 0.000 2.811 376 D HA -0.299 4.334 4.640 -0.012 0.000 0.231 376 D C -0.415 175.842 176.300 -0.071 0.000 1.157 376 D CA 1.536 55.540 54.000 0.006 0.000 0.716 376 D CB -0.912 39.910 40.800 0.037 0.000 1.077 376 D HN 0.761 9.141 8.370 0.018 0.000 0.428 377 G N -6.706 102.034 108.800 -0.101 0.000 2.232 377 G HA2 -0.334 3.536 3.960 -0.151 0.000 0.226 377 G HA3 -0.334 3.425 3.960 -0.336 0.000 0.226 377 G C -1.113 173.608 174.900 -0.298 0.000 0.996 377 G CA -0.094 44.868 45.100 -0.230 0.000 0.626 377 G HN -0.178 8.062 8.290 -0.034 0.030 0.509 378 W N 2.056 123.288 121.300 -0.113 0.000 2.311 378 W HA 0.270 5.027 4.660 -0.135 -0.178 0.310 378 W C -0.413 176.134 176.519 0.047 0.000 1.274 378 W CA 0.303 57.598 57.345 -0.083 0.000 1.215 378 W CB 0.251 29.603 29.460 -0.179 0.000 1.227 378 W HN -0.240 7.794 8.180 0.041 0.171 0.523 379 L N 0.651 121.873 121.223 -0.003 0.000 2.375 379 L HA 0.267 4.734 4.340 0.212 0.000 0.268 379 L C -2.036 174.904 176.870 0.118 0.000 1.058 379 L CA -1.447 53.346 54.840 -0.078 0.000 0.803 379 L CB 3.507 45.229 42.059 -0.563 0.000 1.212 379 L HN 0.713 8.737 8.230 -0.344 0.000 0.451 380 Y N 1.414 121.696 120.300 -0.030 0.000 2.328 380 Y HA 0.611 5.298 4.550 -0.091 -0.192 0.336 380 Y C -1.335 174.626 175.900 0.102 0.000 0.960 380 Y CA -1.242 56.754 58.100 -0.172 0.000 1.134 380 Y CB 2.473 40.489 38.460 -0.740 0.000 1.166 380 Y HN 0.212 8.610 8.280 0.196 0.000 0.464 381 G N 5.255 113.950 108.800 -0.174 0.000 2.708 381 G HA2 0.515 4.428 3.960 -0.198 0.000 0.289 381 G HA3 0.515 4.521 3.960 0.076 -0.000 0.289 381 G C -3.390 171.312 174.900 -0.330 0.000 1.416 381 G CA -0.490 44.516 45.100 -0.156 0.000 0.829 381 G HN -0.196 8.025 8.290 -0.114 0.000 0.480 382 E N 0.302 120.362 120.200 -0.233 0.000 2.185 382 E HA 0.674 5.132 4.350 -0.152 -0.199 0.261 382 E C -0.792 175.745 176.600 -0.106 0.000 0.879 382 E CA -2.412 53.891 56.400 -0.162 0.000 0.756 382 E CB 3.199 32.816 29.700 -0.139 0.000 1.152 382 E HN 0.498 8.746 8.360 -0.186 0.000 0.416 383 H N 8.454 127.430 119.070 -0.157 0.000 2.871 383 H HA -0.102 4.457 4.556 -0.186 -0.115 0.355 383 H C -0.093 175.178 175.328 -0.095 0.000 1.092 383 H CA 2.578 58.545 56.048 -0.136 0.000 1.420 383 H CB 2.013 31.726 29.762 -0.081 0.000 1.400 383 H HN 0.311 8.628 8.280 0.061 0.000 0.604 384 D N 4.438 124.895 120.400 0.095 0.000 2.144 384 D HA -0.216 4.443 4.640 0.033 0.000 0.207 384 D C 1.646 178.034 176.300 0.147 0.000 0.970 384 D CA 3.014 57.062 54.000 0.081 0.000 0.853 384 D CB 0.488 41.284 40.800 -0.006 0.000 1.007 384 D HN 0.140 8.415 8.370 -0.158 0.000 0.469 385 V N -2.860 117.217 119.914 0.272 0.000 2.307 385 V HA -0.233 3.925 4.120 0.064 0.000 0.245 385 V C 1.723 177.810 176.094 -0.012 0.000 1.045 385 V CA 3.292 65.656 62.300 0.108 0.000 1.024 385 V CB -0.242 31.648 31.823 0.112 0.000 0.651 385 V HN -0.498 7.947 8.190 0.426 0.000 0.449 386 S N -2.186 113.419 115.700 -0.157 0.000 2.478 386 S HA -0.041 4.346 4.470 -0.138 0.000 0.222 386 S C 0.500 175.053 174.600 -0.078 0.000 1.008 386 S CA 0.903 58.985 58.200 -0.197 0.000 0.928 386 S CB 0.689 63.645 63.200 -0.408 0.000 0.781 386 S HN -0.654 7.480 8.310 -0.293 0.000 0.518 387 K N -2.997 117.396 120.400 -0.011 0.000 3.048 387 K HA -0.376 4.158 4.320 0.024 -0.200 0.274 387 K C -1.377 175.219 176.600 -0.007 0.000 1.098 387 K CA 0.956 57.245 56.287 0.004 0.000 0.807 387 K CB -2.696 29.801 32.500 -0.004 0.000 1.217 387 K HN 0.146 8.420 8.250 0.040 0.000 0.477 388 A N -2.048 120.766 122.820 -0.010 0.000 2.351 388 A HA -0.027 4.291 4.320 -0.004 0.000 0.257 388 A C -1.021 176.562 177.584 -0.002 0.000 1.087 388 A CA 0.033 52.069 52.037 -0.001 0.000 0.798 388 A CB 0.899 19.896 19.000 -0.004 0.000 1.033 388 A HN 0.063 8.133 8.150 -0.027 0.064 0.488 389 R N -0.159 120.333 120.500 -0.013 0.000 2.854 389 R HA 1.014 5.472 4.340 -0.169 -0.219 0.271 389 R C 0.094 176.414 176.300 0.035 0.000 0.996 389 R CA -1.610 54.440 56.100 -0.083 0.000 0.961 389 R CB 3.964 34.192 30.300 -0.121 0.000 1.182 389 R HN 0.145 8.421 8.270 0.009 0.000 0.479 390 G N -0.828 107.996 108.800 0.040 0.000 2.321 390 G HA2 0.063 4.198 3.960 0.292 0.000 0.298 390 G HA3 0.063 4.221 3.960 0.252 -0.047 0.298 390 G C -2.446 172.676 174.900 0.369 0.000 1.385 390 G CA 0.047 45.294 45.100 0.245 0.000 0.856 390 G HN -0.460 7.692 8.290 -0.230 0.000 0.584 391 W N -0.905 120.650 121.300 0.424 0.000 2.158 391 W HA 0.374 5.505 4.660 0.432 -0.211 0.339 391 W C -0.184 176.650 176.519 0.526 0.000 1.294 391 W CA 0.579 58.142 57.345 0.363 0.000 1.231 391 W CB 1.243 30.700 29.460 -0.006 0.000 1.143 391 W HN 0.267 8.689 8.180 0.402 0.000 0.571 392 F N -3.573 116.788 119.950 0.685 0.000 2.668 392 F HA 0.526 5.303 4.527 0.417 0.000 0.309 392 F C -2.870 173.134 175.800 0.341 0.000 1.117 392 F CA -3.052 55.213 58.000 0.441 0.000 0.951 392 F CB 1.114 40.303 39.000 0.315 0.000 1.323 392 F HN 0.818 9.403 8.300 0.475 0.000 0.451 393 P HA 0.155 4.260 4.420 -0.525 0.000 0.265 393 P C 0.227 177.479 177.300 -0.080 0.000 1.222 393 P CA -0.189 62.733 63.100 -0.295 0.000 0.767 393 P CB -0.215 31.280 31.700 -0.341 0.000 0.801 394 S N 6.944 122.515 115.700 -0.214 0.000 2.383 394 S HA -0.365 4.043 4.470 -0.104 0.000 0.229 394 S C 1.734 176.396 174.600 0.103 0.000 1.030 394 S CA 3.343 61.493 58.200 -0.084 0.000 1.002 394 S CB 0.128 63.266 63.200 -0.103 0.000 0.829 394 S HN 0.519 8.656 8.310 -0.288 0.000 0.467 395 S N 0.443 116.201 115.700 0.096 0.000 2.469 395 S HA -0.179 4.347 4.470 0.092 0.000 0.238 395 S C 0.998 175.751 174.600 0.254 0.000 0.998 395 S CA 2.522 60.806 58.200 0.140 0.000 0.957 395 S CB -0.720 62.532 63.200 0.086 0.000 0.764 395 S HN 0.224 8.534 8.310 0.013 0.008 0.514 396 Y N 0.679 121.083 120.300 0.173 0.000 2.578 396 Y HA 0.030 4.756 4.550 0.293 0.000 0.297 396 Y C -0.892 175.143 175.900 0.224 0.000 1.176 396 Y CA 0.838 59.113 58.100 0.293 0.000 1.315 396 Y CB -0.213 38.527 38.460 0.467 0.000 1.031 396 Y HN -0.450 7.994 8.280 0.548 0.166 0.524 397 T N -5.430 109.284 114.554 0.268 0.000 2.901 397 T HA 0.635 5.137 4.350 0.046 -0.124 0.293 397 T C -1.464 173.281 174.700 0.075 0.000 1.084 397 T CA -1.896 60.274 62.100 0.117 0.000 1.008 397 T CB 3.439 72.379 68.868 0.120 0.000 1.170 397 T HN -0.376 7.840 8.240 0.279 0.192 0.509 398 K N -0.993 119.419 120.400 0.020 0.000 2.443 398 K HA 0.409 4.743 4.320 0.022 0.000 0.251 398 K C -1.533 175.064 176.600 -0.006 0.000 0.972 398 K CA -1.559 54.733 56.287 0.008 0.000 0.833 398 K CB 3.873 36.368 32.500 -0.007 0.000 1.317 398 K HN 0.419 8.662 8.250 -0.011 0.000 0.441 399 L N 2.332 123.553 121.223 -0.003 0.000 2.584 399 L HA -0.115 4.220 4.340 -0.009 0.000 0.272 399 L C 0.640 177.495 176.870 -0.024 0.000 1.195 399 L CA 0.506 55.340 54.840 -0.010 0.000 0.920 399 L CB -0.498 41.557 42.059 -0.006 0.000 1.173 399 L HN 0.349 8.581 8.230 0.002 0.000 0.489 400 L N 5.213 126.416 121.223 -0.033 0.000 2.013 400 L HA -0.230 4.082 4.340 -0.047 0.000 0.212 400 L C 1.037 177.886 176.870 -0.036 0.000 1.073 400 L CA 2.461 57.276 54.840 -0.042 0.000 0.753 400 L CB 0.289 42.317 42.059 -0.051 0.000 0.890 400 L HN 0.040 8.250 8.230 -0.032 0.000 0.432 401 E N -0.996 119.185 120.200 -0.030 0.000 2.280 401 E HA 0.041 4.374 4.350 -0.028 0.000 0.279 401 E C -0.754 175.833 176.600 -0.021 0.000 1.325 401 E CA -0.870 55.514 56.400 -0.027 0.000 1.486 401 E CB -1.969 27.714 29.700 -0.029 0.000 1.466 401 E HN 0.039 8.363 8.360 -0.030 0.018 0.473 402 E N 0.000 120.188 120.200 -0.021 0.000 2.725 402 E HA 0.000 4.342 4.350 -0.014 0.000 0.291 402 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 402 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 402 E HN 0.000 8.288 8.360 -0.024 0.058 0.440