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 2bwb_1_D 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 0.000 176.302 176.300 0.004 0.000 2.045 327 D CA 0.000 54.012 54.000 0.020 0.000 0.868 327 D CB 0.000 40.812 40.800 0.020 0.000 0.688 328 P HA -0.070 nan 4.420 nan 0.000 0.221 328 P C 0.917 178.328 177.300 0.185 0.000 1.150 328 P CA 0.779 63.937 63.100 0.096 0.000 0.800 328 P CB 0.436 32.281 31.700 0.242 0.000 0.787 329 E N 0.495 120.846 120.200 0.253 0.000 2.058 329 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 329 E C 2.087 178.751 176.600 0.108 0.000 0.997 329 E CA 1.244 57.781 56.400 0.228 0.000 0.801 329 E CB -0.207 29.580 29.700 0.144 0.000 0.746 329 E HN 0.426 nan 8.360 nan 0.000 0.450 330 E N 0.332 120.560 120.200 0.046 0.000 2.028 330 E HA -0.189 4.160 4.350 -0.000 0.000 0.191 330 E C 2.218 178.788 176.600 -0.049 0.000 0.988 330 E CA 0.754 57.158 56.400 0.006 0.000 0.799 330 E CB -0.091 29.603 29.700 -0.010 0.000 0.755 330 E HN 0.070 nan 8.360 nan 0.000 0.447 331 R N 0.182 120.590 120.500 -0.154 0.000 2.091 331 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 331 R C 0.856 176.918 176.300 -0.397 0.000 1.136 331 R CA 1.466 57.356 56.100 -0.350 0.000 0.959 331 R CB -0.055 29.869 30.300 -0.627 0.000 0.856 331 R HN 0.278 nan 8.270 nan 0.000 0.437 332 Y N 0.092 120.352 120.300 -0.067 0.000 2.708 332 Y HA 0.166 4.716 4.550 -0.000 0.000 0.287 332 Y C 1.520 177.333 175.900 -0.144 0.000 1.145 332 Y CA -0.565 57.448 58.100 -0.146 0.000 1.249 332 Y CB 0.420 38.816 38.460 -0.107 0.000 1.152 332 Y HN 0.244 nan 8.280 nan 0.000 0.532 333 E N 1.058 121.260 120.200 0.004 0.000 2.033 333 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 333 E C 1.873 178.513 176.600 0.067 0.000 1.011 333 E CA 2.097 58.536 56.400 0.066 0.000 0.815 333 E CB -0.102 29.657 29.700 0.099 0.000 0.755 333 E HN 0.712 nan 8.360 nan 0.000 0.451 334 H N -0.562 118.566 119.070 0.097 0.000 2.423 334 H HA -0.042 4.514 4.556 -0.000 0.000 0.297 334 H C 1.845 177.225 175.328 0.087 0.000 1.075 334 H CA 1.252 57.349 56.048 0.081 0.000 1.342 334 H CB -0.285 29.514 29.762 0.061 0.000 1.395 334 H HN 0.232 nan 8.280 nan 0.000 0.530 335 Q N 0.971 120.707 119.800 -0.105 0.000 2.123 335 Q HA 0.078 4.418 4.340 -0.000 0.000 0.199 335 Q C 2.771 178.785 176.000 0.022 0.000 0.966 335 Q CA 0.886 56.675 55.803 -0.024 0.000 0.845 335 Q CB -0.070 28.619 28.738 -0.082 0.000 0.907 335 Q HN 0.374 nan 8.270 nan 0.000 0.439 336 L N 0.151 121.403 121.223 0.050 0.000 2.083 336 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 336 L C 2.613 179.562 176.870 0.132 0.000 1.083 336 L CA 1.171 56.072 54.840 0.101 0.000 0.752 336 L CB -0.336 41.820 42.059 0.162 0.000 0.899 336 L HN 0.207 nan 8.230 nan 0.000 0.433 337 R N -0.085 120.491 120.500 0.126 0.000 2.073 337 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 337 R C 2.308 178.687 176.300 0.131 0.000 1.134 337 R CA 1.655 57.833 56.100 0.130 0.000 0.952 337 R CB -0.159 30.215 30.300 0.124 0.000 0.850 337 R HN 0.432 nan 8.270 nan 0.000 0.433 338 Q N 0.215 120.086 119.800 0.119 0.000 2.061 338 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 338 Q C 2.307 178.385 176.000 0.131 0.000 0.984 338 Q CA 1.746 57.615 55.803 0.111 0.000 0.846 338 Q CB -0.087 28.707 28.738 0.092 0.000 0.902 338 Q HN 0.391 nan 8.270 nan 0.000 0.421 339 L N 0.522 121.822 121.223 0.129 0.000 2.046 339 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 339 L C 2.118 179.148 176.870 0.266 0.000 1.077 339 L CA 0.987 55.939 54.840 0.186 0.000 0.747 339 L CB -0.548 41.571 42.059 0.099 0.000 0.896 339 L HN 0.301 nan 8.230 nan 0.000 0.432 340 N N -0.094 118.756 118.700 0.250 0.000 2.188 340 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 340 N C 1.256 176.955 175.510 0.315 0.000 1.018 340 N CA 1.349 54.612 53.050 0.354 0.000 0.858 340 N CB -0.135 38.557 38.487 0.342 0.000 0.989 340 N HN 0.332 nan 8.380 nan 0.000 0.426 341 D N 0.732 121.255 120.400 0.204 0.000 2.263 341 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 341 D C 1.406 177.764 176.300 0.098 0.000 0.971 341 D CA 0.854 54.944 54.000 0.149 0.000 0.867 341 D CB -0.030 40.837 40.800 0.111 0.000 0.929 341 D HN 0.318 nan 8.370 nan 0.000 0.492 342 M N -1.256 118.397 119.600 0.088 0.000 2.431 342 M HA 0.208 4.688 4.480 -0.000 0.000 0.237 342 M C 0.941 177.074 176.300 -0.280 0.000 1.130 342 M CA 0.222 55.529 55.300 0.011 0.000 1.002 342 M CB 1.032 33.736 32.600 0.175 0.000 1.524 342 M HN 0.080 nan 8.290 nan 0.000 0.482 343 G N 0.724 109.297 108.800 -0.377 0.000 2.159 343 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.227 343 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.227 343 G C -0.213 173.890 174.900 -1.327 0.000 0.986 343 G CA -0.606 43.941 45.100 -0.922 0.000 0.651 343 G HN 0.423 nan 8.290 nan 0.000 0.523 344 F N 0.921 120.568 119.950 -0.504 0.000 2.303 344 F HA 0.603 5.130 4.527 -0.000 0.000 0.368 344 F C 1.171 176.911 175.800 -0.100 0.000 1.105 344 F CA -0.887 56.929 58.000 -0.307 0.000 1.153 344 F CB 0.424 39.342 39.000 -0.136 0.000 1.362 344 F HN 0.047 nan 8.300 nan 0.000 0.511 345 F N -0.943 119.094 119.950 0.145 0.000 2.678 345 F HA 0.025 4.551 4.527 -0.000 0.000 0.291 345 F C 1.345 177.226 175.800 0.135 0.000 1.123 345 F CA -0.465 57.604 58.000 0.114 0.000 1.395 345 F CB 0.302 39.339 39.000 0.061 0.000 1.121 345 F HN 0.259 nan 8.300 nan 0.000 0.592 346 D N 1.416 121.986 120.400 0.283 0.000 2.363 346 D HA -0.105 4.535 4.640 -0.000 0.000 0.263 346 D C 0.769 177.195 176.300 0.210 0.000 1.258 346 D CA 0.145 54.274 54.000 0.216 0.000 0.907 346 D CB 0.580 41.466 40.800 0.142 0.000 1.107 346 D HN 0.135 nan 8.370 nan 0.000 0.495 347 F N 4.512 124.515 119.950 0.088 0.000 2.102 347 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 347 F C 1.652 177.475 175.800 0.039 0.000 1.105 347 F CA 1.390 59.429 58.000 0.065 0.000 1.239 347 F CB 0.164 39.199 39.000 0.058 0.000 0.991 347 F HN 0.326 nan 8.300 nan 0.000 0.474 348 D N 0.101 120.534 120.400 0.056 0.000 2.123 348 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 348 D C 2.451 178.675 176.300 -0.127 0.000 0.992 348 D CA 1.334 55.293 54.000 -0.068 0.000 0.833 348 D CB -0.370 40.464 40.800 0.057 0.000 0.954 348 D HN 0.315 nan 8.370 nan 0.000 0.455 349 R N 0.224 120.687 120.500 -0.061 0.000 2.075 349 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 349 R C 1.977 178.192 176.300 -0.140 0.000 1.126 349 R CA 0.787 56.841 56.100 -0.075 0.000 0.963 349 R CB -0.035 30.253 30.300 -0.020 0.000 0.858 349 R HN 0.142 nan 8.270 nan 0.000 0.435 350 N N 0.131 118.743 118.700 -0.147 0.000 2.084 350 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 350 N C 1.823 177.141 175.510 -0.319 0.000 1.030 350 N CA 1.176 54.107 53.050 -0.199 0.000 0.849 350 N CB -0.288 38.132 38.487 -0.111 0.000 1.012 350 N HN 0.015 nan 8.380 nan 0.000 0.423 351 V N 1.597 121.260 119.914 -0.419 0.000 2.358 351 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 351 V C 2.426 178.319 176.094 -0.335 0.000 1.047 351 V CA 1.617 63.643 62.300 -0.456 0.000 1.035 351 V CB -0.951 30.545 31.823 -0.545 0.000 0.658 351 V HN 0.273 nan 8.190 nan 0.000 0.452 352 A N 0.258 122.932 122.820 -0.244 0.000 1.892 352 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 352 A C 2.435 179.909 177.584 -0.184 0.000 1.188 352 A CA 2.489 54.425 52.037 -0.169 0.000 0.631 352 A CB -0.929 17.998 19.000 -0.121 0.000 0.822 352 A HN 0.589 nan 8.150 nan 0.000 0.447 353 A N -0.660 122.034 122.820 -0.210 0.000 1.902 353 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 353 A C 2.179 179.612 177.584 -0.250 0.000 1.181 353 A CA 1.535 53.446 52.037 -0.210 0.000 0.623 353 A CB -0.574 18.291 19.000 -0.225 0.000 0.818 353 A HN 0.476 nan 8.150 nan 0.000 0.443 354 L N -1.135 119.870 121.223 -0.364 0.000 2.141 354 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 354 L C 2.814 179.433 176.870 -0.419 0.000 1.094 354 L CA 1.046 55.590 54.840 -0.494 0.000 0.763 354 L CB -0.352 41.166 42.059 -0.903 0.000 0.908 354 L HN 0.341 nan 8.230 nan 0.000 0.437 355 R N -0.221 120.083 120.500 -0.326 0.000 2.092 355 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 355 R C 2.345 178.597 176.300 -0.079 0.000 1.119 355 R CA 1.118 57.147 56.100 -0.118 0.000 0.970 355 R CB -0.226 30.038 30.300 -0.059 0.000 0.864 355 R HN 0.336 nan 8.270 nan 0.000 0.440 356 R N -0.384 120.053 120.500 -0.104 0.000 2.148 356 R HA -0.011 4.329 4.340 -0.000 0.000 0.223 356 R C 2.139 178.396 176.300 -0.072 0.000 1.088 356 R CA 1.138 57.192 56.100 -0.077 0.000 0.985 356 R CB -0.068 30.182 30.300 -0.083 0.000 0.880 356 R HN 0.041 nan 8.270 nan 0.000 0.451 357 S N -0.712 114.930 115.700 -0.097 0.000 2.548 357 S HA 0.097 4.567 4.470 -0.000 0.000 0.215 357 S C 1.168 175.737 174.600 -0.051 0.000 0.976 357 S CA 0.584 58.735 58.200 -0.082 0.000 0.908 357 S CB 0.311 63.441 63.200 -0.116 0.000 0.781 357 S HN 0.556 nan 8.310 nan 0.000 0.519 358 G N 0.369 109.148 108.800 -0.035 0.000 2.160 358 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.251 358 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.251 358 G C 1.071 176.006 174.900 0.059 0.000 1.008 358 G CA 0.361 45.472 45.100 0.020 0.000 0.724 358 G HN 1.672 nan 8.290 nan 0.000 0.514 359 G N -1.747 107.054 108.800 0.002 0.000 2.141 359 G HA2 0.075 4.035 3.960 -0.000 0.000 0.231 359 G HA3 0.075 4.035 3.960 -0.000 0.000 0.231 359 G C 0.441 175.339 174.900 -0.002 0.000 0.984 359 G CA 1.200 46.323 45.100 0.038 0.000 0.660 359 G HN 2.147 nan 8.290 nan 0.000 0.525 360 S N -0.344 115.337 115.700 -0.033 0.000 2.489 360 S HA 0.509 4.979 4.470 -0.000 0.000 0.277 360 S C 1.749 176.311 174.600 -0.064 0.000 1.230 360 S CA 0.132 58.316 58.200 -0.027 0.000 1.053 360 S CB 1.443 64.630 63.200 -0.022 0.000 0.955 360 S HN 0.688 nan 8.310 nan 0.000 0.488 361 V N 5.367 125.255 119.914 -0.042 0.000 2.358 361 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 361 V C 2.648 178.697 176.094 -0.075 0.000 1.047 361 V CA 2.079 64.343 62.300 -0.062 0.000 1.035 361 V CB -0.921 30.894 31.823 -0.014 0.000 0.658 361 V HN 0.911 nan 8.190 nan 0.000 0.452 362 Q N 0.902 120.674 119.800 -0.047 0.000 2.061 362 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 362 Q C 2.178 178.135 176.000 -0.072 0.000 0.984 362 Q CA 2.394 58.169 55.803 -0.048 0.000 0.846 362 Q CB -0.861 27.862 28.738 -0.026 0.000 0.902 362 Q HN 0.573 nan 8.270 nan 0.000 0.421 363 G N -0.374 108.382 108.800 -0.074 0.000 2.402 363 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 363 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 363 G C 1.476 176.302 174.900 -0.124 0.000 1.162 363 G CA 0.835 45.884 45.100 -0.085 0.000 0.777 363 G HN 0.524 nan 8.290 nan 0.000 0.539 364 A N 0.740 123.468 122.820 -0.153 0.000 1.883 364 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 364 A C 2.442 179.866 177.584 -0.267 0.000 1.186 364 A CA 1.411 53.322 52.037 -0.210 0.000 0.624 364 A CB -0.542 18.319 19.000 -0.232 0.000 0.822 364 A HN 0.350 nan 8.150 nan 0.000 0.444 365 L N -0.724 120.340 121.223 -0.264 0.000 2.042 365 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 365 L C 2.433 179.153 176.870 -0.251 0.000 1.076 365 L CA 1.943 56.582 54.840 -0.336 0.000 0.749 365 L CB -0.540 41.402 42.059 -0.194 0.000 0.893 365 L HN 0.498 nan 8.230 nan 0.000 0.432 366 D N -1.046 119.260 120.400 -0.157 0.000 2.097 366 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 366 D C 2.346 178.576 176.300 -0.116 0.000 0.989 366 D CA 1.475 55.410 54.000 -0.108 0.000 0.827 366 D CB 0.087 40.840 40.800 -0.078 0.000 0.966 366 D HN 0.110 nan 8.370 nan 0.000 0.456 367 S N -1.104 114.513 115.700 -0.138 0.000 2.368 367 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 367 S C 2.079 176.594 174.600 -0.143 0.000 1.030 367 S CA 0.870 58.994 58.200 -0.127 0.000 0.999 367 S CB -0.388 62.731 63.200 -0.135 0.000 0.844 367 S HN 0.323 nan 8.310 nan 0.000 0.459 368 L N 0.661 121.746 121.223 -0.231 0.000 2.141 368 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 368 L C 2.267 179.065 176.870 -0.119 0.000 1.094 368 L CA 0.919 55.603 54.840 -0.259 0.000 0.763 368 L CB -0.368 41.309 42.059 -0.638 0.000 0.908 368 L HN 0.342 nan 8.230 nan 0.000 0.437 369 L N -1.289 119.870 121.223 -0.105 0.000 2.162 369 L HA 0.007 4.347 4.340 -0.000 0.000 0.205 369 L C 1.232 178.099 176.870 -0.004 0.000 1.086 369 L CA 0.421 55.265 54.840 0.006 0.000 0.778 369 L CB -0.212 41.859 42.059 0.019 0.000 0.928 369 L HN 0.335 nan 8.230 nan 0.000 0.446 370 N N -0.506 118.175 118.700 -0.032 0.000 3.040 370 N HA 0.328 5.068 4.740 -0.000 0.000 0.339 370 N C 0.099 175.591 175.510 -0.030 0.000 1.387 370 N CA -0.021 53.014 53.050 -0.025 0.000 0.745 370 N CB -0.052 38.418 38.487 -0.029 0.000 1.237 370 N HN -0.026 nan 8.380 nan 0.000 0.565 371 G N 0.000 108.783 108.800 -0.028 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 45.081 45.100 -0.032 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925