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 2bwe_1_I DATA FIRST_RESID 327 DATA SEQUENCE DPEERYEHQL RQLNDMGFFD FDRNVAALRR SGGSVQGALD SLLNG 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 327 D HA 0.000 nan 4.640 nan 0.000 0.175 327 D C 0.000 176.312 176.300 0.019 0.000 2.045 327 D CA 0.000 54.006 54.000 0.010 0.000 0.868 327 D CB 0.000 40.810 40.800 0.017 0.000 0.688 328 P HA -0.089 nan 4.420 nan 0.000 0.215 328 P C 0.885 178.321 177.300 0.226 0.000 1.153 328 P CA 1.220 64.408 63.100 0.147 0.000 0.853 328 P CB 0.518 32.385 31.700 0.279 0.000 0.788 329 E N -0.369 120.005 120.200 0.290 0.000 2.085 329 E HA -0.209 4.141 4.350 0.000 0.000 0.194 329 E C 1.999 178.682 176.600 0.139 0.000 0.994 329 E CA 1.261 57.814 56.400 0.254 0.000 0.801 329 E CB -0.579 29.198 29.700 0.128 0.000 0.743 329 E HN 0.257 nan 8.360 nan 0.000 0.453 330 E N -0.016 120.227 120.200 0.070 0.000 2.076 330 E HA -0.038 4.313 4.350 0.000 0.000 0.190 330 E C 1.901 178.495 176.600 -0.010 0.000 0.979 330 E CA 0.681 57.098 56.400 0.029 0.000 0.807 330 E CB -0.013 29.691 29.700 0.007 0.000 0.761 330 E HN 0.069 nan 8.360 nan 0.000 0.454 331 R N -0.553 119.889 120.500 -0.095 0.000 2.066 331 R HA -0.083 4.257 4.340 0.000 0.000 0.232 331 R C 0.808 176.954 176.300 -0.257 0.000 1.131 331 R CA 1.183 57.124 56.100 -0.264 0.000 0.955 331 R CB -0.119 29.873 30.300 -0.512 0.000 0.851 331 R HN 0.298 nan 8.270 nan 0.000 0.432 332 Y N 0.575 120.918 120.300 0.072 0.000 2.683 332 Y HA 0.140 4.690 4.550 0.000 0.000 0.297 332 Y C 1.707 177.671 175.900 0.106 0.000 1.147 332 Y CA -0.498 57.647 58.100 0.074 0.000 1.274 332 Y CB 0.289 38.778 38.460 0.050 0.000 1.143 332 Y HN 0.248 nan 8.280 nan 0.000 0.527 333 E N 0.754 121.078 120.200 0.207 0.000 2.013 333 E HA -0.338 4.012 4.350 0.000 0.000 0.202 333 E C 1.985 178.699 176.600 0.190 0.000 1.018 333 E CA 1.596 58.103 56.400 0.178 0.000 0.834 333 E CB -0.290 29.488 29.700 0.129 0.000 0.770 333 E HN 0.601 nan 8.360 nan 0.000 0.459 334 H N 0.172 119.298 119.070 0.093 0.000 2.394 334 H HA -0.181 4.375 4.556 0.000 0.000 0.297 334 H C 2.117 177.496 175.328 0.085 0.000 1.113 334 H CA 2.354 58.449 56.048 0.078 0.000 1.277 334 H CB 0.259 30.058 29.762 0.062 0.000 1.370 334 H HN 0.260 nan 8.280 nan 0.000 0.506 335 Q N 0.130 120.072 119.800 0.237 0.000 2.062 335 Q HA 0.007 4.347 4.340 0.000 0.000 0.196 335 Q C 2.876 178.930 176.000 0.091 0.000 0.967 335 Q CA 0.782 56.673 55.803 0.147 0.000 0.832 335 Q CB -0.164 28.651 28.738 0.130 0.000 0.899 335 Q HN 0.379 nan 8.270 nan 0.000 0.442 336 L N 0.348 121.652 121.223 0.134 0.000 2.043 336 L HA -0.257 4.083 4.340 0.000 0.000 0.212 336 L C 2.646 179.589 176.870 0.121 0.000 1.075 336 L CA 1.311 56.237 54.840 0.142 0.000 0.752 336 L CB -0.361 41.830 42.059 0.220 0.000 0.891 336 L HN 0.236 nan 8.230 nan 0.000 0.432 337 R N -0.087 120.462 120.500 0.082 0.000 2.073 337 R HA -0.183 4.157 4.340 0.000 0.000 0.234 337 R C 2.279 178.601 176.300 0.038 0.000 1.134 337 R CA 1.754 57.881 56.100 0.046 0.000 0.952 337 R CB -0.232 30.054 30.300 -0.024 0.000 0.850 337 R HN 0.503 nan 8.270 nan 0.000 0.433 338 Q N 0.170 119.972 119.800 0.004 0.000 2.096 338 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 338 Q C 2.316 178.355 176.000 0.064 0.000 0.982 338 Q CA 1.478 57.290 55.803 0.015 0.000 0.850 338 Q CB -0.108 28.632 28.738 0.003 0.000 0.901 338 Q HN 0.354 nan 8.270 nan 0.000 0.422 339 L N 0.648 121.914 121.223 0.072 0.000 2.017 339 L HA -0.207 4.133 4.340 0.000 0.000 0.208 339 L C 2.145 179.138 176.870 0.205 0.000 1.073 339 L CA 0.959 55.869 54.840 0.116 0.000 0.745 339 L CB -0.552 41.535 42.059 0.048 0.000 0.894 339 L HN 0.325 nan 8.230 nan 0.000 0.432 340 N N -0.016 118.802 118.700 0.197 0.000 2.166 340 N HA -0.195 4.545 4.740 0.000 0.000 0.186 340 N C 1.273 176.926 175.510 0.238 0.000 1.019 340 N CA 1.456 54.673 53.050 0.279 0.000 0.856 340 N CB -0.168 38.494 38.487 0.292 0.000 0.993 340 N HN 0.320 nan 8.380 nan 0.000 0.426 341 D N 0.475 120.965 120.400 0.150 0.000 2.263 341 D HA -0.035 4.605 4.640 0.000 0.000 0.208 341 D C 1.336 177.685 176.300 0.081 0.000 0.971 341 D CA 0.834 54.899 54.000 0.108 0.000 0.867 341 D CB 0.019 40.857 40.800 0.063 0.000 0.929 341 D HN 0.291 nan 8.370 nan 0.000 0.492 342 M N -1.552 118.102 119.600 0.090 0.000 2.383 342 M HA 0.230 4.710 4.480 0.000 0.000 0.247 342 M C 1.001 177.206 176.300 -0.158 0.000 1.117 342 M CA 0.162 55.502 55.300 0.066 0.000 0.995 342 M CB 1.196 33.934 32.600 0.230 0.000 1.480 342 M HN 0.077 nan 8.290 nan 0.000 0.485 343 G N 0.524 109.131 108.800 -0.322 0.000 2.175 343 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 343 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 343 G C -0.126 173.945 174.900 -1.383 0.000 0.982 343 G CA -0.556 43.963 45.100 -0.969 0.000 0.641 343 G HN 0.415 nan 8.290 nan 0.000 0.527 344 F N 1.444 121.069 119.950 -0.541 0.000 2.515 344 F HA 0.538 5.065 4.527 0.000 0.000 0.353 344 F C 1.332 177.044 175.800 -0.147 0.000 1.213 344 F CA -0.698 57.103 58.000 -0.332 0.000 1.194 344 F CB -0.162 38.746 39.000 -0.153 0.000 1.488 344 F HN 0.103 nan 8.300 nan 0.000 0.619 345 F N -0.883 119.132 119.950 0.108 0.000 2.743 345 F HA -0.020 4.507 4.527 0.000 0.000 0.297 345 F C 1.295 177.172 175.800 0.129 0.000 1.131 345 F CA -0.361 57.698 58.000 0.098 0.000 1.426 345 F CB 0.156 39.182 39.000 0.043 0.000 1.116 345 F HN 0.190 nan 8.300 nan 0.000 0.583 346 D N 0.918 121.487 120.400 0.282 0.000 2.352 346 D HA -0.063 4.577 4.640 0.000 0.000 0.245 346 D C 0.819 177.253 176.300 0.224 0.000 1.224 346 D CA -0.103 54.032 54.000 0.226 0.000 0.879 346 D CB 0.338 41.230 40.800 0.154 0.000 1.057 346 D HN 0.103 nan 8.370 nan 0.000 0.491 347 F N 4.220 124.230 119.950 0.100 0.000 2.046 347 F HA -0.230 4.297 4.527 0.000 0.000 0.297 347 F C 1.651 177.484 175.800 0.055 0.000 1.123 347 F CA 1.609 59.657 58.000 0.079 0.000 1.199 347 F CB 0.016 39.059 39.000 0.071 0.000 0.972 347 F HN 0.334 nan 8.300 nan 0.000 0.474 348 D N 0.160 120.578 120.400 0.031 0.000 2.116 348 D HA -0.212 4.428 4.640 0.000 0.000 0.193 348 D C 2.486 178.703 176.300 -0.138 0.000 0.998 348 D CA 1.525 55.462 54.000 -0.105 0.000 0.836 348 D CB -0.452 40.376 40.800 0.048 0.000 0.951 348 D HN 0.343 nan 8.370 nan 0.000 0.449 349 R N 0.235 120.703 120.500 -0.053 0.000 2.083 349 R HA -0.108 4.232 4.340 0.000 0.000 0.237 349 R C 2.034 178.261 176.300 -0.121 0.000 1.137 349 R CA 1.101 57.166 56.100 -0.057 0.000 0.951 349 R CB -0.122 30.183 30.300 0.007 0.000 0.851 349 R HN 0.184 nan 8.270 nan 0.000 0.434 350 N N 0.087 118.709 118.700 -0.130 0.000 2.084 350 N HA -0.133 4.607 4.740 0.000 0.000 0.190 350 N C 1.900 177.230 175.510 -0.299 0.000 1.030 350 N CA 1.231 54.175 53.050 -0.177 0.000 0.849 350 N CB -0.501 37.933 38.487 -0.088 0.000 1.012 350 N HN 0.010 nan 8.380 nan 0.000 0.423 351 V N 1.748 121.412 119.914 -0.418 0.000 2.295 351 V HA -0.217 3.904 4.120 0.000 0.000 0.246 351 V C 2.479 178.386 176.094 -0.311 0.000 1.049 351 V CA 1.831 63.871 62.300 -0.433 0.000 1.024 351 V CB -1.142 30.370 31.823 -0.517 0.000 0.648 351 V HN 0.304 nan 8.190 nan 0.000 0.447 352 A N 0.186 122.866 122.820 -0.233 0.000 1.892 352 A HA -0.222 4.098 4.320 0.000 0.000 0.218 352 A C 2.434 179.920 177.584 -0.163 0.000 1.188 352 A CA 2.582 54.526 52.037 -0.155 0.000 0.631 352 A CB -0.928 18.005 19.000 -0.111 0.000 0.822 352 A HN 0.614 nan 8.150 nan 0.000 0.447 353 A N -0.702 122.005 122.820 -0.187 0.000 1.898 353 A HA 0.011 4.331 4.320 0.000 0.000 0.216 353 A C 2.192 179.641 177.584 -0.225 0.000 1.181 353 A CA 1.472 53.398 52.037 -0.185 0.000 0.620 353 A CB -0.548 18.334 19.000 -0.196 0.000 0.819 353 A HN 0.472 nan 8.150 nan 0.000 0.442 354 L N -1.182 119.842 121.223 -0.333 0.000 2.093 354 L HA -0.134 4.207 4.340 0.000 0.000 0.208 354 L C 2.847 179.487 176.870 -0.384 0.000 1.085 354 L CA 1.077 55.642 54.840 -0.460 0.000 0.755 354 L CB -0.369 41.171 42.059 -0.865 0.000 0.904 354 L HN 0.344 nan 8.230 nan 0.000 0.435 355 R N -0.296 120.026 120.500 -0.295 0.000 2.096 355 R HA -0.134 4.206 4.340 0.000 0.000 0.235 355 R C 2.379 178.648 176.300 -0.052 0.000 1.127 355 R CA 1.216 57.268 56.100 -0.080 0.000 0.968 355 R CB -0.180 30.107 30.300 -0.023 0.000 0.861 355 R HN 0.313 nan 8.270 nan 0.000 0.440 356 R N 0.039 120.487 120.500 -0.086 0.000 2.115 356 R HA -0.036 4.304 4.340 0.000 0.000 0.226 356 R C 2.086 178.351 176.300 -0.059 0.000 1.100 356 R CA 1.513 57.575 56.100 -0.062 0.000 0.980 356 R CB 0.072 30.329 30.300 -0.070 0.000 0.875 356 R HN 0.185 nan 8.270 nan 0.000 0.445 357 S N -0.944 114.706 115.700 -0.084 0.000 2.605 357 S HA 0.134 4.604 4.470 0.000 0.000 0.217 357 S C 1.210 175.786 174.600 -0.039 0.000 0.958 357 S CA 0.214 58.373 58.200 -0.068 0.000 0.919 357 S CB 0.763 63.907 63.200 -0.094 0.000 0.780 357 S HN 0.436 nan 8.310 nan 0.000 0.507 358 G N 0.579 109.367 108.800 -0.019 0.000 2.198 358 G HA2 0.050 4.010 3.960 0.000 0.000 0.260 358 G HA3 0.050 4.010 3.960 0.000 0.000 0.260 358 G C 1.081 176.024 174.900 0.072 0.000 1.025 358 G CA 0.394 45.513 45.100 0.032 0.000 0.769 358 G HN 1.863 nan 8.290 nan 0.000 0.507 359 G N -1.768 107.056 108.800 0.040 0.000 2.213 359 G HA2 0.025 3.985 3.960 0.000 0.000 0.236 359 G HA3 0.025 3.985 3.960 0.000 0.000 0.236 359 G C 0.688 175.597 174.900 0.016 0.000 0.991 359 G CA 1.209 46.367 45.100 0.095 0.000 0.629 359 G HN 2.193 nan 8.290 nan 0.000 0.517 360 S N 0.595 116.284 115.700 -0.018 0.000 2.481 360 S HA 0.415 4.886 4.470 0.000 0.000 0.282 360 S C 1.912 176.480 174.600 -0.052 0.000 1.243 360 S CA 0.320 58.507 58.200 -0.023 0.000 1.078 360 S CB 1.075 64.259 63.200 -0.026 0.000 0.916 360 S HN 0.797 nan 8.310 nan 0.000 0.495 361 V N 5.833 125.729 119.914 -0.030 0.000 2.255 361 V HA -0.216 3.904 4.120 0.000 0.000 0.247 361 V C 2.669 178.716 176.094 -0.078 0.000 1.051 361 V CA 2.408 64.676 62.300 -0.053 0.000 1.018 361 V CB -1.140 30.678 31.823 -0.010 0.000 0.641 361 V HN 0.997 nan 8.190 nan 0.000 0.445 362 Q N 0.487 120.258 119.800 -0.049 0.000 2.096 362 Q HA -0.227 4.114 4.340 0.000 0.000 0.208 362 Q C 2.167 178.123 176.000 -0.073 0.000 0.993 362 Q CA 2.661 58.434 55.803 -0.051 0.000 0.862 362 Q CB -0.697 28.024 28.738 -0.029 0.000 0.915 362 Q HN 0.618 nan 8.270 nan 0.000 0.416 363 G N -0.331 108.426 108.800 -0.072 0.000 2.402 363 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 363 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 363 G C 1.463 176.294 174.900 -0.116 0.000 1.162 363 G CA 0.736 45.787 45.100 -0.081 0.000 0.777 363 G HN 0.531 nan 8.290 nan 0.000 0.539 364 A N 0.503 123.236 122.820 -0.145 0.000 1.930 364 A HA 0.138 4.458 4.320 0.000 0.000 0.217 364 A C 2.369 179.799 177.584 -0.258 0.000 1.175 364 A CA 1.040 52.959 52.037 -0.196 0.000 0.627 364 A CB -0.445 18.422 19.000 -0.222 0.000 0.815 364 A HN 0.336 nan 8.150 nan 0.000 0.443 365 L N -0.413 120.647 121.223 -0.272 0.000 1.978 365 L HA -0.310 4.030 4.340 0.000 0.000 0.218 365 L C 2.468 179.183 176.870 -0.258 0.000 1.075 365 L CA 2.556 57.185 54.840 -0.352 0.000 0.767 365 L CB -0.595 41.327 42.059 -0.228 0.000 0.890 365 L HN 0.574 nan 8.230 nan 0.000 0.434 366 D N -1.082 119.225 120.400 -0.156 0.000 2.104 366 D HA -0.197 4.443 4.640 0.000 0.000 0.194 366 D C 2.195 178.435 176.300 -0.102 0.000 0.994 366 D CA 1.645 55.584 54.000 -0.102 0.000 0.830 366 D CB 0.133 40.889 40.800 -0.074 0.000 0.959 366 D HN 0.145 nan 8.370 nan 0.000 0.452 367 S N -0.826 114.802 115.700 -0.120 0.000 2.359 367 S HA -0.118 4.353 4.470 0.000 0.000 0.224 367 S C 1.974 176.509 174.600 -0.109 0.000 1.035 367 S CA 0.808 58.944 58.200 -0.106 0.000 1.018 367 S CB -0.304 62.825 63.200 -0.119 0.000 0.876 367 S HN 0.307 nan 8.310 nan 0.000 0.448 368 L N 0.753 121.870 121.223 -0.177 0.000 2.201 368 L HA 0.018 4.358 4.340 0.000 0.000 0.212 368 L C 1.700 178.548 176.870 -0.037 0.000 1.105 368 L CA 0.746 55.488 54.840 -0.162 0.000 0.775 368 L CB -0.336 41.466 42.059 -0.428 0.000 0.913 368 L HN 0.279 nan 8.230 nan 0.000 0.440 369 L N 0.012 121.206 121.223 -0.048 0.000 2.599 369 L HA 0.011 4.351 4.340 0.000 0.000 0.230 369 L C 1.039 177.918 176.870 0.016 0.000 1.141 369 L CA 0.365 55.224 54.840 0.032 0.000 0.877 369 L CB -0.207 41.869 42.059 0.030 0.000 1.009 369 L HN 0.462 nan 8.230 nan 0.000 0.447 370 N N -1.001 117.695 118.700 -0.007 0.000 2.011 370 N HA 0.178 4.918 4.740 0.000 0.000 0.228 370 N C 0.723 176.228 175.510 -0.008 0.000 1.378 370 N CA 0.669 53.716 53.050 -0.005 0.000 0.852 370 N CB 1.576 40.056 38.487 -0.011 0.000 1.111 370 N HN 0.177 nan 8.380 nan 0.000 0.497 371 G N 0.000 108.791 108.800 -0.016 0.000 5.446 371 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 371 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 371 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925