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 1xu6_1_A DATA FIRST_RESID 354 DATA SEQUENCE GSHMLEVLTQ KHKPAESQQQ AAETEGScNK KDQNEcKSPc KWHNDAENKK DATA SEQUENCE cTLDKEEAKK VADETAKDGK TGNTNTTGSS 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 354 G HA2 0.000 nan 3.960 nan 0.000 0.244 354 G HA3 0.000 3.890 3.960 -0.116 0.000 0.244 354 G C 0.000 174.783 174.900 -0.194 0.000 0.946 354 G CA 0.000 44.981 45.100 -0.198 0.000 0.502 355 S N -1.146 114.367 115.700 -0.312 0.000 2.565 355 S HA -0.011 4.398 4.470 -0.102 0.000 0.207 355 S C -0.995 173.518 174.600 -0.146 0.000 0.769 355 S CA -0.393 57.706 58.200 -0.168 0.000 0.945 355 S CB 0.341 63.478 63.200 -0.105 0.000 1.653 355 S HN -0.323 7.634 8.310 -0.590 0.000 0.509 356 H N 3.203 122.272 119.070 -0.001 0.000 2.964 356 H HA 0.084 4.639 4.556 -0.002 0.000 0.328 356 H C 1.314 176.640 175.328 -0.002 0.000 1.030 356 H CA 0.309 56.356 56.048 -0.002 0.000 1.445 356 H CB 0.676 30.437 29.762 -0.002 0.000 1.449 356 H HN -0.188 7.907 8.280 -0.309 0.000 0.581 357 M N 2.380 122.053 119.600 0.122 0.000 2.213 357 M HA -0.146 4.362 4.480 0.046 0.000 0.263 357 M C 0.264 176.597 176.300 0.056 0.000 1.062 357 M CA 1.389 56.728 55.300 0.064 0.000 1.105 357 M CB -0.390 32.236 32.600 0.045 0.000 1.385 357 M HN 0.117 8.490 8.290 0.138 0.000 0.417 358 L N -0.226 121.035 121.223 0.063 0.000 2.491 358 L HA -0.057 4.295 4.340 0.020 0.000 0.158 358 L C 0.520 177.413 176.870 0.038 0.000 1.029 358 L CA 0.768 55.627 54.840 0.032 0.000 1.656 358 L CB -0.549 41.512 42.059 0.003 0.000 2.075 358 L HN -0.876 7.385 8.230 0.087 0.021 0.484 359 E N -4.510 115.705 120.200 0.024 0.000 1.872 359 E HA -0.041 4.334 4.350 0.040 0.000 0.230 359 E C -0.992 175.616 176.600 0.013 0.000 1.070 359 E CA 0.092 56.507 56.400 0.025 0.000 1.469 359 E CB 0.724 30.435 29.700 0.018 0.000 4.011 359 E HN -0.045 8.320 8.360 0.008 0.000 0.938 360 V N 2.313 122.227 119.914 0.000 0.000 2.585 360 V HA -0.101 4.018 4.120 -0.001 0.000 0.296 360 V C 1.016 177.100 176.094 -0.016 0.000 1.035 360 V CA 0.668 62.965 62.300 -0.007 0.000 1.084 360 V CB 0.341 32.157 31.823 -0.011 0.000 0.953 360 V HN -0.186 8.004 8.190 -0.001 0.000 0.483 361 L N 6.751 127.967 121.223 -0.011 0.000 1.988 361 L HA -0.104 4.223 4.340 -0.021 0.000 0.207 361 L C 0.918 177.771 176.870 -0.027 0.000 1.071 361 L CA 1.932 56.761 54.840 -0.017 0.000 0.744 361 L CB 0.274 42.328 42.059 -0.007 0.000 0.893 361 L HN 0.239 8.466 8.230 -0.005 0.000 0.433 362 T N -5.928 108.614 114.554 -0.020 0.000 5.129 362 T HA -0.038 4.294 4.350 -0.029 0.000 0.292 362 T C -1.522 173.171 174.700 -0.011 0.000 0.917 362 T CA -0.107 61.980 62.100 -0.021 0.000 0.783 362 T CB -0.212 68.643 68.868 -0.022 0.000 0.720 362 T HN -0.678 7.555 8.240 -0.013 0.000 0.340 363 Q N 3.140 122.936 119.800 -0.007 0.000 2.301 363 Q HA -0.093 4.255 4.340 0.012 0.000 0.262 363 Q C -0.937 175.067 176.000 0.007 0.000 1.168 363 Q CA 0.873 56.679 55.803 0.006 0.000 0.908 363 Q CB -0.763 27.979 28.738 0.007 0.000 1.348 363 Q HN -0.042 8.222 8.270 -0.010 0.000 0.441 364 K N 4.354 124.770 120.400 0.028 0.000 2.454 364 K HA 0.188 4.512 4.320 0.007 0.000 0.279 364 K C -0.603 176.087 176.600 0.150 0.000 1.020 364 K CA -1.000 55.304 56.287 0.029 0.000 0.850 364 K CB 1.182 33.661 32.500 -0.034 0.000 1.529 364 K HN -0.021 8.250 8.250 0.035 0.000 0.390 365 H N -1.094 117.970 119.070 -0.011 0.000 2.787 365 H HA 0.012 4.562 4.556 -0.010 0.000 0.302 365 H C -0.445 174.876 175.328 -0.011 0.000 1.098 365 H CA -0.325 55.717 56.048 -0.010 0.000 1.192 365 H CB -0.855 28.901 29.762 -0.009 0.000 1.316 365 H HN 0.187 8.457 8.280 -0.017 0.000 0.590 366 K N 2.293 122.751 120.400 0.096 0.000 2.249 366 K HA 0.182 4.528 4.320 0.043 0.000 0.280 366 K C -0.728 175.888 176.600 0.027 0.000 1.033 366 K CA -2.587 53.727 56.287 0.045 0.000 0.946 366 K CB 0.571 33.083 32.500 0.020 0.000 1.005 366 K HN -0.646 7.522 8.250 0.090 0.136 0.469 367 P HA 0.095 4.515 4.420 -0.001 0.000 0.254 367 P C -1.911 175.385 177.300 -0.006 0.000 1.631 367 P CA -0.305 62.795 63.100 0.001 0.000 0.861 367 P CB -1.436 30.263 31.700 -0.002 0.000 1.663 368 A N -0.780 122.037 122.820 -0.004 0.000 2.585 368 A HA 0.041 4.353 4.320 -0.013 0.000 0.299 368 A C -2.401 175.178 177.584 -0.009 0.000 1.047 368 A CA -0.071 51.959 52.037 -0.011 0.000 0.723 368 A CB 1.992 20.981 19.000 -0.019 0.000 1.275 368 A HN -0.509 7.510 8.150 0.003 0.133 0.408 369 E N 1.032 121.226 120.200 -0.011 0.000 2.292 369 E HA 0.358 4.703 4.350 -0.008 0.000 0.272 369 E C -0.923 175.669 176.600 -0.013 0.000 0.881 369 E CA -0.284 56.111 56.400 -0.009 0.000 0.754 369 E CB 1.691 31.389 29.700 -0.004 0.000 1.201 369 E HN 0.287 8.639 8.360 -0.013 0.000 0.425 370 S N 1.013 116.705 115.700 -0.013 0.000 4.063 370 S HA -0.028 4.435 4.470 -0.011 0.000 0.275 370 S C -1.408 173.185 174.600 -0.011 0.000 1.029 370 S CA -0.283 57.909 58.200 -0.014 0.000 1.325 370 S CB 0.561 63.749 63.200 -0.020 0.000 1.800 370 S HN -0.028 8.275 8.310 -0.012 0.000 0.406 371 Q N 1.829 121.621 119.800 -0.012 0.000 2.300 371 Q HA 0.051 4.390 4.340 -0.003 0.000 0.280 371 Q C -0.936 175.058 176.000 -0.011 0.000 1.033 371 Q CA 0.565 56.363 55.803 -0.008 0.000 0.903 371 Q CB 0.437 29.171 28.738 -0.007 0.000 1.195 371 Q HN -0.094 8.166 8.270 -0.016 0.000 0.386 372 Q N 1.044 120.839 119.800 -0.008 0.000 2.286 372 Q HA -0.241 4.085 4.340 -0.023 0.000 0.290 372 Q C -0.231 175.754 176.000 -0.025 0.000 1.049 372 Q CA 0.066 55.857 55.803 -0.020 0.000 0.923 372 Q CB 0.187 28.910 28.738 -0.024 0.000 1.183 372 Q HN 0.029 8.298 8.270 -0.000 0.000 0.383 373 Q N 4.873 124.653 119.800 -0.033 0.000 2.244 373 Q HA -0.219 4.106 4.340 -0.024 0.000 0.276 373 Q C -1.732 174.244 176.000 -0.040 0.000 1.122 373 Q CA 0.520 56.304 55.803 -0.032 0.000 0.920 373 Q CB -0.049 28.670 28.738 -0.032 0.000 1.186 373 Q HN 0.327 8.576 8.270 -0.034 0.000 0.393 374 A N 5.009 127.816 122.820 -0.023 0.000 2.356 374 A HA 0.284 4.578 4.320 -0.042 0.000 0.310 374 A C -1.844 175.740 177.584 -0.000 0.000 1.075 374 A CA -1.345 50.682 52.037 -0.017 0.000 0.746 374 A CB 3.184 22.192 19.000 0.013 0.000 1.221 374 A HN -0.004 8.138 8.150 -0.013 0.000 0.443 375 A N 3.536 126.357 122.820 0.001 0.000 2.526 375 A HA -0.131 4.192 4.320 0.005 0.000 0.287 375 A C -0.310 177.285 177.584 0.019 0.000 1.232 375 A CA 0.059 52.102 52.037 0.009 0.000 0.900 375 A CB -0.827 18.179 19.000 0.009 0.000 1.077 375 A HN 0.329 8.475 8.150 -0.008 0.000 0.535 376 E N 4.431 124.642 120.200 0.018 0.000 4.471 376 E HA 0.314 4.680 4.350 0.026 0.000 0.438 376 E C -0.049 176.565 176.600 0.024 0.000 1.497 376 E CA -0.316 56.098 56.400 0.023 0.000 2.657 376 E CB 0.734 30.447 29.700 0.022 0.000 1.488 376 E HN 0.029 8.397 8.360 0.014 0.000 0.743 377 T N -5.123 109.446 114.554 0.025 0.000 2.868 377 T HA 0.327 4.692 4.350 0.025 0.000 0.306 377 T C -0.181 174.536 174.700 0.030 0.000 1.224 377 T CA -1.772 60.343 62.100 0.026 0.000 1.012 377 T CB 3.056 71.938 68.868 0.023 0.000 1.221 377 T HN 0.079 8.335 8.240 0.027 0.000 0.499 378 E N 2.722 122.940 120.200 0.030 0.000 2.114 378 E HA -0.363 4.097 4.350 0.042 -0.084 0.199 378 E C 1.701 178.323 176.600 0.036 0.000 1.008 378 E CA 4.029 60.450 56.400 0.036 0.000 0.810 378 E CB -0.339 29.381 29.700 0.033 0.000 0.739 378 E HN 0.650 9.026 8.360 0.027 0.000 0.456 379 G N -4.091 104.727 108.800 0.029 0.000 2.422 379 G HA2 -0.225 3.752 3.960 0.028 0.000 0.218 379 G HA3 -0.225 3.749 3.960 0.024 0.000 0.218 379 G C 1.333 176.251 174.900 0.031 0.000 1.146 379 G CA 1.571 46.688 45.100 0.028 0.000 0.769 379 G HN 0.232 8.526 8.290 0.026 0.012 0.547 380 S N 1.274 116.992 115.700 0.031 0.000 2.377 380 S HA -0.192 4.296 4.470 0.029 0.000 0.223 380 S C 2.023 176.647 174.600 0.040 0.000 1.030 380 S CA 2.868 61.087 58.200 0.031 0.000 0.970 380 S CB 0.331 63.547 63.200 0.027 0.000 0.830 380 S HN -0.761 7.472 8.310 0.029 0.094 0.473 381 c N 2.318 120.945 118.600 0.045 0.000 2.398 381 c HA -0.258 4.346 4.570 0.057 0.000 0.276 381 c C 1.634 175.771 174.090 0.078 0.000 1.222 381 c CA 3.103 59.468 56.329 0.060 0.000 1.746 381 c CB -1.727 40.819 42.510 0.060 0.000 2.039 381 c HN 0.162 8.416 8.230 0.040 0.000 0.470 382 N N -2.938 115.804 118.700 0.070 0.000 2.137 382 N HA -0.260 4.777 4.740 0.089 -0.243 0.190 382 N C 1.514 177.067 175.510 0.072 0.000 1.017 382 N CA 2.215 55.309 53.050 0.073 0.000 0.859 382 N CB 0.063 38.583 38.487 0.054 0.000 1.002 382 N HN -0.552 7.864 8.380 0.059 0.000 0.428 383 K N -2.739 117.696 120.400 0.058 0.000 2.167 383 K HA -0.069 4.281 4.320 0.051 0.000 0.203 383 K C 0.759 177.394 176.600 0.058 0.000 1.052 383 K CA -0.003 56.315 56.287 0.051 0.000 0.956 383 K CB 0.100 32.622 32.500 0.037 0.000 0.735 383 K HN -0.748 7.423 8.250 0.052 0.110 0.451 384 K N 1.118 121.555 120.400 0.062 0.000 2.451 384 K HA -0.211 4.130 4.320 0.036 0.000 0.280 384 K C -0.825 175.824 176.600 0.081 0.000 1.020 384 K CA 0.023 56.343 56.287 0.054 0.000 1.008 384 K CB -0.084 32.442 32.500 0.044 0.000 0.917 384 K HN -0.397 7.786 8.250 0.061 0.104 0.478 385 D N 0.397 120.825 120.400 0.046 0.000 2.393 385 D HA -0.069 4.640 4.640 0.115 0.000 0.246 385 D C 1.098 177.375 176.300 -0.039 0.000 1.275 385 D CA -0.190 53.839 54.000 0.048 0.000 0.979 385 D CB 0.855 41.662 40.800 0.012 0.000 1.101 385 D HN -0.173 8.360 8.370 0.022 -0.150 0.505 386 Q N 0.668 120.383 119.800 -0.141 0.000 2.029 386 Q HA -0.463 3.032 4.340 -1.409 0.000 0.209 386 Q C 1.938 177.607 176.000 -0.552 0.000 0.999 386 Q CA 4.308 59.692 55.803 -0.698 0.000 0.857 386 Q CB 0.100 28.492 28.738 -0.576 0.000 0.926 386 Q HN 0.429 8.692 8.270 -0.011 0.000 0.415 387 N N -2.417 116.103 118.700 -0.300 0.000 2.244 387 N HA -0.196 4.388 4.740 -0.260 0.000 0.183 387 N C 0.966 176.381 175.510 -0.158 0.000 1.016 387 N CA 2.207 55.126 53.050 -0.217 0.000 0.866 387 N CB -0.216 38.190 38.487 -0.136 0.000 0.980 387 N HN 0.093 8.340 8.380 -0.222 0.000 0.430 388 E N -1.430 118.700 120.200 -0.116 0.000 2.358 388 E HA -0.107 4.209 4.350 -0.056 0.000 0.195 388 E C 0.065 176.633 176.600 -0.054 0.000 1.010 388 E CA 0.390 56.753 56.400 -0.062 0.000 0.856 388 E CB -0.070 29.615 29.700 -0.025 0.000 0.795 388 E HN -0.195 7.980 8.360 -0.116 0.116 0.504 389 c N 1.492 120.038 118.600 -0.090 0.000 2.698 389 c HA -0.254 4.336 4.570 0.033 0.000 0.394 389 c C -0.255 173.808 174.090 -0.046 0.000 1.358 389 c CA 0.348 56.657 56.329 -0.034 0.000 1.428 389 c CB -2.314 40.172 42.510 -0.041 0.000 2.259 389 c HN -0.345 7.613 8.230 -0.167 0.172 0.614 390 K N 7.741 128.133 120.400 -0.014 0.000 2.230 390 K HA 0.024 4.325 4.320 -0.032 0.000 0.253 390 K C 1.237 177.831 176.600 -0.010 0.000 1.008 390 K CA -0.606 55.670 56.287 -0.017 0.000 0.910 390 K CB 0.585 33.082 32.500 -0.005 0.000 0.994 390 K HN -0.023 8.229 8.250 0.003 0.000 0.495 391 S N 1.262 116.953 115.700 -0.015 0.000 2.359 391 S HA -0.231 4.233 4.470 -0.011 0.000 0.223 391 S C -0.464 174.136 174.600 0.000 0.000 1.039 391 S CA 4.287 62.481 58.200 -0.009 0.000 1.042 391 S CB -1.348 61.844 63.200 -0.013 0.000 0.915 391 S HN 0.454 8.753 8.310 -0.019 0.000 0.439 392 P HA -0.094 4.330 4.420 0.007 0.000 0.217 392 P C 0.542 177.850 177.300 0.014 0.000 1.148 392 P CA 1.285 64.390 63.100 0.008 0.000 0.828 392 P CB -0.082 31.623 31.700 0.009 0.000 0.783 393 c N -3.571 115.040 118.600 0.017 0.000 2.827 393 c HA -0.179 4.461 4.570 0.028 -0.053 0.256 393 c C 0.013 174.108 174.090 0.010 0.000 2.097 393 c CA 0.315 56.659 56.329 0.024 0.000 1.849 393 c CB 0.181 42.715 42.510 0.040 0.000 1.926 393 c HN -0.635 7.477 8.230 0.014 0.126 0.582 394 K N -1.259 119.133 120.400 -0.013 0.000 2.635 394 K HA 0.194 4.490 4.320 -0.039 0.000 0.266 394 K C -1.967 174.489 176.600 -0.239 0.000 1.033 394 K CA -0.488 55.735 56.287 -0.107 0.000 0.919 394 K CB 1.882 34.298 32.500 -0.141 0.000 1.289 394 K HN 0.089 8.345 8.250 0.011 0.000 0.463 395 W N 8.021 129.129 121.300 -0.319 0.000 2.238 395 W HA 0.004 4.518 4.660 -0.244 0.000 0.321 395 W C -1.442 174.857 176.519 -0.366 0.000 1.293 395 W CA 0.327 57.506 57.345 -0.277 0.000 1.204 395 W CB 0.885 30.274 29.460 -0.119 0.000 1.167 395 W HN 0.341 8.593 8.180 0.121 0.000 0.553 396 H N 7.939 126.541 119.070 -0.779 0.000 2.685 396 H HA 0.223 4.562 4.556 -0.361 0.000 0.307 396 H C -0.903 173.908 175.328 -0.861 0.000 1.017 396 H CA -1.393 54.283 56.048 -0.620 0.000 1.237 396 H CB 1.053 30.577 29.762 -0.396 0.000 1.409 396 H HN 0.045 7.563 8.280 -1.270 0.000 0.488 397 N N 3.977 122.432 118.700 -0.408 0.000 2.529 397 N HA -0.174 4.365 4.740 -0.335 0.000 0.278 397 N C -0.466 174.957 175.510 -0.146 0.000 1.146 397 N CA 0.633 53.535 53.050 -0.247 0.000 0.980 397 N CB 1.002 39.466 38.487 -0.038 0.000 1.124 397 N HN 0.324 8.567 8.380 -0.228 0.000 0.458 398 D N -0.402 119.936 120.400 -0.104 0.000 2.772 398 D HA -0.276 4.336 4.640 -0.047 0.000 0.233 398 D C -0.560 175.683 176.300 -0.095 0.000 1.143 398 D CA 1.380 55.339 54.000 -0.069 0.000 0.700 398 D CB -1.258 39.519 40.800 -0.039 0.000 1.076 398 D HN 0.303 8.622 8.370 -0.085 0.000 0.430 399 A N -2.224 120.510 122.820 -0.143 0.000 2.543 399 A HA -0.078 4.160 4.320 -0.136 0.000 0.258 399 A C 0.220 177.744 177.584 -0.100 0.000 1.391 399 A CA 0.012 51.963 52.037 -0.143 0.000 1.066 399 A CB -1.024 17.862 19.000 -0.189 0.000 0.972 399 A HN 0.046 8.065 8.150 -0.190 0.017 0.560 400 E N -3.321 116.837 120.200 -0.071 0.000 4.851 400 E HA -0.348 3.980 4.350 -0.037 0.000 0.236 400 E C -0.675 175.906 176.600 -0.032 0.000 0.875 400 E CA 2.246 58.619 56.400 -0.046 0.000 1.939 400 E CB -1.368 28.305 29.700 -0.045 0.000 1.780 400 E HN 0.045 8.222 8.360 -0.069 0.142 0.453 401 N N -2.307 116.368 118.700 -0.042 0.000 2.297 401 N HA 0.045 4.786 4.740 0.001 0.000 0.244 401 N C -2.328 173.168 175.510 -0.023 0.000 1.412 401 N CA 0.124 53.165 53.050 -0.015 0.000 0.837 401 N CB 1.721 40.206 38.487 -0.003 0.000 1.336 401 N HN -0.385 7.796 8.380 -0.068 0.159 0.508 402 K N -2.606 117.733 120.400 -0.101 0.000 7.265 402 K HA -0.363 3.870 4.320 -0.448 -0.181 0.656 402 K C -1.249 175.189 176.600 -0.269 0.000 2.578 402 K CA 0.878 57.005 56.287 -0.266 0.000 1.945 402 K CB -1.060 31.426 32.500 -0.024 0.000 2.193 402 K HN -0.303 7.800 8.250 -0.109 0.081 0.248 403 K N 1.256 121.370 120.400 -0.477 0.000 2.523 403 K HA 0.258 4.553 4.320 -0.041 0.000 0.257 403 K C -2.332 174.195 176.600 -0.123 0.000 0.932 403 K CA -1.151 55.038 56.287 -0.163 0.000 0.812 403 K CB 4.194 36.671 32.500 -0.039 0.000 1.326 403 K HN -0.068 7.714 8.250 -0.780 0.000 0.433 404 c N 4.405 123.080 118.600 0.126 0.000 2.379 404 c HA 0.887 5.724 4.570 0.092 -0.212 0.323 404 c C -1.325 172.846 174.090 0.135 0.000 1.262 404 c CA -2.257 54.189 56.329 0.194 0.000 1.581 404 c CB 1.922 44.653 42.510 0.368 0.000 2.221 404 c HN 0.632 8.950 8.230 0.147 0.000 0.497 405 T N 4.733 119.338 114.554 0.085 0.000 2.933 405 T HA 0.270 4.676 4.350 0.094 0.000 0.305 405 T C -1.604 173.135 174.700 0.065 0.000 1.092 405 T CA -1.478 60.684 62.100 0.103 0.000 1.008 405 T CB 2.490 71.465 68.868 0.179 0.000 1.102 405 T HN 0.364 8.593 8.240 -0.017 0.000 0.469 406 L N 3.109 124.367 121.223 0.058 0.000 2.456 406 L HA -0.142 4.219 4.340 0.036 0.000 0.272 406 L C -0.831 176.065 176.870 0.043 0.000 1.189 406 L CA 1.097 55.963 54.840 0.042 0.000 0.846 406 L CB 0.440 42.521 42.059 0.037 0.000 1.111 406 L HN 0.155 8.422 8.230 0.060 0.000 0.475 407 D N 4.213 124.633 120.400 0.033 0.000 2.505 407 D HA 0.280 4.944 4.640 0.041 0.000 0.249 407 D C -0.157 176.158 176.300 0.025 0.000 1.082 407 D CA -1.151 52.869 54.000 0.033 0.000 0.839 407 D CB 3.080 43.898 40.800 0.030 0.000 1.317 407 D HN 0.087 8.473 8.370 0.027 0.000 0.497 408 K N 5.028 125.442 120.400 0.024 0.000 2.026 408 K HA -0.347 3.983 4.320 0.018 0.000 0.208 408 K C 1.678 178.288 176.600 0.016 0.000 1.048 408 K CA 4.528 60.827 56.287 0.019 0.000 0.929 408 K CB -0.001 32.510 32.500 0.017 0.000 0.713 408 K HN 0.557 8.823 8.250 0.027 0.000 0.439 409 E N -1.179 119.031 120.200 0.017 0.000 2.058 409 E HA -0.364 3.994 4.350 0.012 0.000 0.194 409 E C 2.488 179.095 176.600 0.012 0.000 0.997 409 E CA 3.115 59.523 56.400 0.014 0.000 0.801 409 E CB -0.542 29.168 29.700 0.016 0.000 0.746 409 E HN 0.108 8.524 8.360 0.020 -0.044 0.450 410 E N -1.139 119.069 120.200 0.013 0.000 2.077 410 E HA -0.353 4.002 4.350 0.009 0.000 0.193 410 E C 2.316 178.921 176.600 0.008 0.000 0.989 410 E CA 2.367 58.773 56.400 0.010 0.000 0.800 410 E CB -0.567 29.140 29.700 0.011 0.000 0.746 410 E HN -0.411 8.250 8.360 0.017 -0.290 0.452 411 A N -0.510 122.316 122.820 0.010 0.000 1.940 411 A HA -0.328 3.996 4.320 0.007 0.000 0.219 411 A C 2.241 179.828 177.584 0.006 0.000 1.176 411 A CA 3.145 55.187 52.037 0.009 0.000 0.631 411 A CB -0.809 18.198 19.000 0.012 0.000 0.814 411 A HN 0.223 8.381 8.150 0.013 0.000 0.446 412 K N -1.884 118.520 120.400 0.007 0.000 2.026 412 K HA -0.375 3.947 4.320 0.005 0.000 0.208 412 K C 2.249 178.850 176.600 0.002 0.000 1.048 412 K CA 3.436 59.726 56.287 0.005 0.000 0.929 412 K CB -0.245 32.259 32.500 0.006 0.000 0.713 412 K HN -0.017 8.134 8.250 0.009 0.103 0.439 413 K N -0.957 119.443 120.400 0.002 0.000 2.057 413 K HA -0.283 4.036 4.320 -0.002 0.000 0.206 413 K C 1.395 177.992 176.600 -0.005 0.000 1.050 413 K CA 3.040 59.326 56.287 -0.001 0.000 0.935 413 K CB 0.020 32.520 32.500 0.000 0.000 0.715 413 K HN -0.795 7.381 8.250 0.004 0.076 0.439 414 V N -2.372 117.539 119.914 -0.005 0.000 2.392 414 V HA -0.372 3.740 4.120 -0.012 0.000 0.249 414 V C 1.783 177.869 176.094 -0.014 0.000 1.059 414 V CA 2.943 65.237 62.300 -0.010 0.000 1.051 414 V CB 0.089 31.907 31.823 -0.008 0.000 0.658 414 V HN -0.164 8.025 8.190 -0.002 0.000 0.455 415 A N -1.553 121.262 122.820 -0.009 0.000 1.898 415 A HA -0.177 4.134 4.320 -0.015 0.000 0.214 415 A C 0.358 177.935 177.584 -0.011 0.000 1.183 415 A CA 2.400 54.431 52.037 -0.010 0.000 0.622 415 A CB 0.068 19.066 19.000 -0.003 0.000 0.824 415 A HN -0.576 7.557 8.150 -0.005 0.014 0.444 416 D N -2.073 118.323 120.400 -0.008 0.000 2.663 416 D HA -0.037 4.598 4.640 -0.008 0.000 0.243 416 D C 0.169 176.463 176.300 -0.011 0.000 1.218 416 D CA -0.024 53.972 54.000 -0.008 0.000 0.846 416 D CB -0.204 40.593 40.800 -0.004 0.000 1.014 416 D HN -0.259 8.038 8.370 -0.006 0.070 0.476 417 E N -1.838 118.353 120.200 -0.015 0.000 2.512 417 E HA -0.089 4.252 4.350 -0.016 0.000 0.195 417 E C 0.087 176.675 176.600 -0.020 0.000 1.083 417 E CA 0.562 56.951 56.400 -0.018 0.000 0.873 417 E CB -0.433 29.253 29.700 -0.023 0.000 0.897 417 E HN 0.283 8.512 8.360 -0.017 0.122 0.514 418 T N -5.445 109.098 114.554 -0.017 0.000 3.720 418 T HA -0.442 3.899 4.350 -0.015 0.000 0.381 418 T C -1.553 173.134 174.700 -0.022 0.000 0.763 418 T CA 1.427 63.517 62.100 -0.017 0.000 1.957 418 T CB -2.015 66.844 68.868 -0.015 0.000 1.767 418 T HN 0.124 8.245 8.240 -0.015 0.110 0.743 419 A N -1.039 121.766 122.820 -0.025 0.000 1.586 419 A HA -0.030 4.274 4.320 -0.027 0.000 0.194 419 A C -0.541 177.022 177.584 -0.035 0.000 1.991 419 A CA 1.012 53.031 52.037 -0.030 0.000 1.590 419 A CB 0.885 19.864 19.000 -0.035 0.000 1.564 419 A HN 0.037 8.172 8.150 -0.024 0.000 0.295 420 K N -0.846 119.530 120.400 -0.040 0.000 2.002 420 K HA -0.286 3.992 4.320 -0.069 0.000 0.209 420 K C 1.717 178.291 176.600 -0.042 0.000 1.048 420 K CA 1.960 58.214 56.287 -0.055 0.000 0.930 420 K CB -0.360 32.105 32.500 -0.059 0.000 0.714 420 K HN 0.179 8.407 8.250 -0.036 0.000 0.438 421 D N -1.898 118.487 120.400 -0.026 0.000 2.097 421 D HA -0.133 4.502 4.640 -0.009 0.000 0.197 421 D C 0.289 176.584 176.300 -0.009 0.000 0.984 421 D CA 2.300 56.293 54.000 -0.013 0.000 0.826 421 D CB 0.571 41.367 40.800 -0.007 0.000 0.973 421 D HN 0.082 8.437 8.370 -0.025 0.000 0.460 422 G N -2.800 105.992 108.800 -0.013 0.000 2.633 422 G HA2 -0.088 3.866 3.960 -0.010 0.000 0.299 422 G HA3 -0.088 3.868 3.960 -0.006 0.000 0.299 422 G C -1.886 173.007 174.900 -0.013 0.000 1.501 422 G CA -0.613 44.480 45.100 -0.010 0.000 0.887 422 G HN -0.705 7.576 8.290 -0.016 0.000 0.561 423 K N 2.654 123.046 120.400 -0.013 0.000 2.524 423 K HA -0.241 4.068 4.320 -0.019 0.000 0.279 423 K C -0.763 175.829 176.600 -0.013 0.000 0.993 423 K CA 1.481 57.759 56.287 -0.015 0.000 1.030 423 K CB 0.365 32.857 32.500 -0.014 0.000 0.891 423 K HN 0.168 8.411 8.250 -0.011 0.000 0.488 424 T N 3.935 118.480 114.554 -0.014 0.000 3.012 424 T HA 0.220 4.564 4.350 -0.010 0.000 0.330 424 T C -1.244 173.448 174.700 -0.013 0.000 1.321 424 T CA -0.208 61.885 62.100 -0.012 0.000 1.067 424 T CB 2.318 71.180 68.868 -0.011 0.000 1.235 424 T HN 0.169 8.399 8.240 -0.017 0.000 0.479 425 G N 3.624 112.417 108.800 -0.011 0.000 2.795 425 G HA2 0.092 4.045 3.960 -0.012 0.000 0.127 425 G HA3 0.092 4.045 3.960 -0.013 0.000 0.127 425 G C -2.430 172.465 174.900 -0.009 0.000 1.203 425 G CA 0.605 45.699 45.100 -0.011 0.000 1.145 425 G HN 0.283 8.568 8.290 -0.009 0.000 0.580 426 N N -0.248 118.448 118.700 -0.008 0.000 2.412 426 N HA -0.078 4.659 4.740 -0.006 0.000 0.254 426 N C -0.226 175.281 175.510 -0.005 0.000 1.232 426 N CA 0.842 53.888 53.050 -0.006 0.000 0.880 426 N CB -0.444 38.039 38.487 -0.006 0.000 1.076 426 N HN -0.240 8.134 8.380 -0.009 0.000 0.458 427 T N -1.643 112.908 114.554 -0.004 0.000 0.543 427 T HA -0.213 4.135 4.350 -0.003 0.000 0.774 427 T C -1.198 173.500 174.700 -0.004 0.000 0.992 427 T CA 0.928 63.026 62.100 -0.004 0.000 4.075 427 T CB 0.483 69.349 68.868 -0.003 0.000 2.302 427 T HN 0.011 8.248 8.240 -0.004 0.000 0.398 428 N N 1.461 120.160 118.700 -0.003 0.000 2.454 428 N HA -0.087 4.651 4.740 -0.003 0.000 0.321 428 N C -1.774 173.735 175.510 -0.002 0.000 0.690 428 N CA 1.056 54.105 53.050 -0.003 0.000 0.556 428 N CB 1.111 39.596 38.487 -0.004 0.000 2.430 428 N HN 0.159 8.537 8.380 -0.003 0.000 1.189 429 T N -1.227 113.326 114.554 -0.002 0.000 2.971 429 T HA 0.320 4.669 4.350 -0.001 0.000 0.304 429 T C 0.471 175.170 174.700 -0.001 0.000 1.038 429 T CA -0.398 61.701 62.100 -0.001 0.000 1.007 429 T CB 1.526 70.393 68.868 -0.001 0.000 1.055 429 T HN -0.415 7.823 8.240 -0.002 0.000 0.451 430 T N 3.620 118.173 114.554 -0.001 0.000 11.675 430 T HA -0.444 3.906 4.350 -0.001 0.000 0.407 430 T C 0.377 175.077 174.700 -0.001 0.000 1.535 430 T CA 2.259 64.358 62.100 -0.001 0.000 2.503 430 T CB -1.009 67.858 68.868 -0.001 0.000 2.785 430 T HN 0.333 8.572 8.240 -0.001 0.000 0.895 431 G N -0.011 108.789 108.800 -0.001 0.000 2.440 431 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 431 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.218 431 G C 0.759 175.658 174.900 -0.001 0.000 1.154 431 G CA 0.811 45.910 45.100 -0.001 0.000 0.767 431 G HN -0.222 7.932 8.290 -0.001 0.134 0.552 432 S N 1.378 117.077 115.700 -0.001 0.000 4.085 432 S HA -0.005 4.464 4.470 -0.001 0.000 0.189 432 S C -0.954 173.645 174.600 -0.001 0.000 1.392 432 S CA 0.952 59.152 58.200 -0.001 0.000 0.972 432 S CB -1.607 61.592 63.200 -0.001 0.000 1.482 432 S HN 0.028 8.337 8.310 -0.001 0.000 0.446 433 S N 0.000 115.700 115.700 -0.001 0.000 2.498 433 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 433 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 433 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 433 S HN 0.000 8.245 8.310 -0.001 0.064 0.517