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_H DATA FIRST_RESID 327 DATA SEQUENCE DPEERYEHQL RQLNDMGFFD FDRNVAALRR SGGSVQGALD SLLN 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 0.000 176.318 176.300 0.029 0.000 2.045 327 D CA 0.000 54.018 54.000 0.030 0.000 0.868 327 D CB 0.000 40.817 40.800 0.029 0.000 0.688 328 P HA -0.095 nan 4.420 nan 0.000 0.221 328 P C 0.966 178.410 177.300 0.240 0.000 1.150 328 P CA 0.900 64.102 63.100 0.170 0.000 0.800 328 P CB 0.506 32.389 31.700 0.305 0.000 0.787 329 E N 0.331 120.704 120.200 0.290 0.000 2.058 329 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 329 E C 2.145 178.833 176.600 0.147 0.000 0.997 329 E CA 1.288 57.853 56.400 0.274 0.000 0.801 329 E CB -0.235 29.583 29.700 0.198 0.000 0.746 329 E HN 0.399 nan 8.360 nan 0.000 0.450 330 E N 0.042 120.285 120.200 0.070 0.000 2.028 330 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 330 E C 2.192 178.759 176.600 -0.055 0.000 0.988 330 E CA 1.310 57.717 56.400 0.011 0.000 0.799 330 E CB -0.083 29.610 29.700 -0.012 0.000 0.755 330 E HN 0.159 nan 8.360 nan 0.000 0.447 331 R N 0.139 120.555 120.500 -0.141 0.000 2.096 331 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 331 R C 0.918 176.997 176.300 -0.368 0.000 1.127 331 R CA 1.554 57.456 56.100 -0.328 0.000 0.968 331 R CB -0.416 29.587 30.300 -0.495 0.000 0.861 331 R HN 0.220 nan 8.270 nan 0.000 0.440 332 Y N 0.610 120.913 120.300 0.006 0.000 2.708 332 Y HA 0.269 4.819 4.550 -0.000 0.000 0.287 332 Y C 1.520 177.453 175.900 0.055 0.000 1.145 332 Y CA -0.637 57.468 58.100 0.008 0.000 1.249 332 Y CB 0.352 38.804 38.460 -0.014 0.000 1.152 332 Y HN 0.225 nan 8.280 nan 0.000 0.532 333 E N 0.557 120.850 120.200 0.155 0.000 2.049 333 E HA -0.258 4.092 4.350 -0.000 0.000 0.198 333 E C 1.208 177.979 176.600 0.286 0.000 1.007 333 E CA 1.764 58.285 56.400 0.203 0.000 0.809 333 E CB -0.075 29.730 29.700 0.176 0.000 0.749 333 E HN 0.728 nan 8.360 nan 0.000 0.450 334 H N -0.800 118.323 119.070 0.089 0.000 2.389 334 H HA -0.073 4.482 4.556 -0.000 0.000 0.299 334 H C 2.294 177.668 175.328 0.077 0.000 1.081 334 H CA 0.995 57.086 56.048 0.073 0.000 1.345 334 H CB 0.246 30.041 29.762 0.056 0.000 1.393 334 H HN 0.204 nan 8.280 nan 0.000 0.520 335 Q N 0.682 120.614 119.800 0.221 0.000 2.123 335 Q HA -0.049 4.290 4.340 -0.000 0.000 0.199 335 Q C 2.397 178.458 176.000 0.101 0.000 0.966 335 Q CA 0.700 56.581 55.803 0.130 0.000 0.845 335 Q CB 0.003 28.802 28.738 0.102 0.000 0.907 335 Q HN 0.411 nan 8.270 nan 0.000 0.439 336 L N 0.132 121.437 121.223 0.136 0.000 2.042 336 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 336 L C 2.492 179.450 176.870 0.147 0.000 1.076 336 L CA 1.220 56.141 54.840 0.135 0.000 0.749 336 L CB -0.284 41.892 42.059 0.196 0.000 0.893 336 L HN 0.160 nan 8.230 nan 0.000 0.432 337 R N 0.272 120.858 120.500 0.144 0.000 2.080 337 R HA -0.207 4.133 4.340 -0.000 0.000 0.236 337 R C 2.270 178.633 176.300 0.105 0.000 1.137 337 R CA 1.789 57.959 56.100 0.118 0.000 0.943 337 R CB -0.406 29.944 30.300 0.083 0.000 0.846 337 R HN 0.334 nan 8.270 nan 0.000 0.431 338 Q N -0.264 119.590 119.800 0.090 0.000 2.061 338 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 338 Q C 2.215 178.276 176.000 0.101 0.000 0.984 338 Q CA 1.937 57.786 55.803 0.078 0.000 0.846 338 Q CB -0.153 28.620 28.738 0.059 0.000 0.902 338 Q HN 0.373 nan 8.270 nan 0.000 0.421 339 L N 0.334 121.617 121.223 0.100 0.000 2.017 339 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 339 L C 1.839 178.834 176.870 0.208 0.000 1.073 339 L CA 1.264 56.189 54.840 0.142 0.000 0.745 339 L CB -0.409 41.682 42.059 0.053 0.000 0.894 339 L HN 0.248 nan 8.230 nan 0.000 0.432 340 N N -0.276 118.540 118.700 0.192 0.000 2.188 340 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 340 N C 1.356 177.013 175.510 0.243 0.000 1.018 340 N CA 1.110 54.320 53.050 0.267 0.000 0.858 340 N CB -0.134 38.546 38.487 0.322 0.000 0.989 340 N HN 0.215 nan 8.380 nan 0.000 0.426 341 D N -0.131 120.369 120.400 0.166 0.000 2.263 341 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 341 D C 1.066 177.413 176.300 0.079 0.000 0.971 341 D CA 0.865 54.938 54.000 0.123 0.000 0.867 341 D CB -0.019 40.833 40.800 0.087 0.000 0.929 341 D HN 0.395 nan 8.370 nan 0.000 0.492 342 M N -1.278 118.364 119.600 0.070 0.000 2.431 342 M HA 0.214 4.694 4.480 -0.000 0.000 0.237 342 M C 0.951 177.083 176.300 -0.281 0.000 1.130 342 M CA 0.196 55.507 55.300 0.018 0.000 1.002 342 M CB 1.096 33.816 32.600 0.202 0.000 1.524 342 M HN 0.057 nan 8.290 nan 0.000 0.482 343 G N 0.859 109.410 108.800 -0.415 0.000 2.159 343 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.227 343 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.227 343 G C -0.239 173.737 174.900 -1.541 0.000 0.986 343 G CA -0.584 43.921 45.100 -0.991 0.000 0.651 343 G HN 0.422 nan 8.290 nan 0.000 0.523 344 F N 0.866 120.396 119.950 -0.699 0.000 2.303 344 F HA 0.618 5.145 4.527 -0.000 0.000 0.368 344 F C 1.131 176.756 175.800 -0.291 0.000 1.105 344 F CA -0.968 56.755 58.000 -0.462 0.000 1.153 344 F CB 0.465 39.337 39.000 -0.214 0.000 1.362 344 F HN 0.029 nan 8.300 nan 0.000 0.511 345 F N -1.122 118.912 119.950 0.139 0.000 2.678 345 F HA 0.052 4.579 4.527 -0.000 0.000 0.291 345 F C 1.220 177.102 175.800 0.136 0.000 1.123 345 F CA -0.520 57.548 58.000 0.113 0.000 1.395 345 F CB 0.252 39.289 39.000 0.062 0.000 1.121 345 F HN 0.220 nan 8.300 nan 0.000 0.592 346 D N 1.296 121.857 120.400 0.268 0.000 2.363 346 D HA -0.102 4.538 4.640 -0.000 0.000 0.263 346 D C 0.812 177.232 176.300 0.200 0.000 1.258 346 D CA 0.160 54.288 54.000 0.212 0.000 0.907 346 D CB 0.384 41.269 40.800 0.142 0.000 1.107 346 D HN 0.134 nan 8.370 nan 0.000 0.495 347 F N 4.082 124.086 119.950 0.091 0.000 2.075 347 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 347 F C 1.620 177.445 175.800 0.041 0.000 1.113 347 F CA 1.443 59.485 58.000 0.070 0.000 1.218 347 F CB 0.194 39.235 39.000 0.068 0.000 0.984 347 F HN 0.318 nan 8.300 nan 0.000 0.472 348 D N 0.064 120.535 120.400 0.117 0.000 2.123 348 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 348 D C 2.425 178.668 176.300 -0.095 0.000 0.992 348 D CA 1.333 55.331 54.000 -0.003 0.000 0.833 348 D CB -0.407 40.452 40.800 0.098 0.000 0.954 348 D HN 0.325 nan 8.370 nan 0.000 0.455 349 R N 0.220 120.693 120.500 -0.045 0.000 2.075 349 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 349 R C 1.962 178.180 176.300 -0.137 0.000 1.126 349 R CA 0.762 56.822 56.100 -0.066 0.000 0.963 349 R CB -0.058 30.234 30.300 -0.014 0.000 0.858 349 R HN 0.130 nan 8.270 nan 0.000 0.435 350 N N 0.192 118.799 118.700 -0.155 0.000 2.084 350 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 350 N C 1.831 177.134 175.510 -0.344 0.000 1.030 350 N CA 1.204 54.123 53.050 -0.219 0.000 0.849 350 N CB -0.371 38.021 38.487 -0.159 0.000 1.012 350 N HN 0.001 nan 8.380 nan 0.000 0.423 351 V N 1.505 121.151 119.914 -0.448 0.000 2.358 351 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 351 V C 2.410 178.289 176.094 -0.358 0.000 1.047 351 V CA 1.680 63.683 62.300 -0.496 0.000 1.035 351 V CB -1.022 30.483 31.823 -0.529 0.000 0.658 351 V HN 0.291 nan 8.190 nan 0.000 0.452 352 A N 0.224 122.899 122.820 -0.242 0.000 1.892 352 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 352 A C 2.429 179.905 177.584 -0.180 0.000 1.188 352 A CA 2.456 54.395 52.037 -0.163 0.000 0.631 352 A CB -0.887 18.046 19.000 -0.111 0.000 0.822 352 A HN 0.590 nan 8.150 nan 0.000 0.447 353 A N -0.679 122.017 122.820 -0.207 0.000 1.898 353 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 353 A C 2.174 179.615 177.584 -0.238 0.000 1.181 353 A CA 1.468 53.383 52.037 -0.202 0.000 0.620 353 A CB -0.547 18.324 19.000 -0.216 0.000 0.819 353 A HN 0.470 nan 8.150 nan 0.000 0.442 354 L N -0.920 120.091 121.223 -0.353 0.000 2.141 354 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 354 L C 2.823 179.474 176.870 -0.365 0.000 1.094 354 L CA 0.878 55.444 54.840 -0.456 0.000 0.763 354 L CB -0.351 41.186 42.059 -0.870 0.000 0.908 354 L HN 0.339 nan 8.230 nan 0.000 0.437 355 R N -0.072 120.246 120.500 -0.303 0.000 2.092 355 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 355 R C 2.284 178.548 176.300 -0.060 0.000 1.119 355 R CA 1.064 57.108 56.100 -0.094 0.000 0.970 355 R CB -0.331 29.940 30.300 -0.048 0.000 0.864 355 R HN 0.389 nan 8.270 nan 0.000 0.440 356 R N 0.547 120.994 120.500 -0.090 0.000 2.148 356 R HA -0.034 4.306 4.340 -0.000 0.000 0.223 356 R C 2.185 178.449 176.300 -0.060 0.000 1.088 356 R CA 1.482 57.542 56.100 -0.065 0.000 0.985 356 R CB -0.025 30.231 30.300 -0.073 0.000 0.880 356 R HN 0.213 nan 8.270 nan 0.000 0.451 357 S N -1.022 114.630 115.700 -0.080 0.000 2.575 357 S HA 0.119 4.589 4.470 -0.000 0.000 0.215 357 S C 1.321 175.902 174.600 -0.032 0.000 0.966 357 S CA 0.309 58.470 58.200 -0.065 0.000 0.911 357 S CB 0.796 63.942 63.200 -0.091 0.000 0.780 357 S HN 0.434 nan 8.310 nan 0.000 0.514 358 G N 0.735 109.528 108.800 -0.012 0.000 2.160 358 G HA2 0.061 4.021 3.960 -0.000 0.000 0.251 358 G HA3 0.061 4.021 3.960 -0.000 0.000 0.251 358 G C 1.063 176.013 174.900 0.083 0.000 1.008 358 G CA 0.298 45.420 45.100 0.036 0.000 0.724 358 G HN 1.888 nan 8.290 nan 0.000 0.514 359 G N -1.703 107.141 108.800 0.073 0.000 2.141 359 G HA2 0.082 4.042 3.960 -0.000 0.000 0.242 359 G HA3 0.082 4.042 3.960 -0.000 0.000 0.242 359 G C 0.486 175.414 174.900 0.045 0.000 0.982 359 G CA 1.262 46.440 45.100 0.130 0.000 0.662 359 G HN 2.223 nan 8.290 nan 0.000 0.527 360 S N -0.299 115.398 115.700 -0.005 0.000 2.499 360 S HA 0.510 4.980 4.470 -0.000 0.000 0.275 360 S C 1.758 176.328 174.600 -0.051 0.000 1.257 360 S CA 0.167 58.357 58.200 -0.017 0.000 1.050 360 S CB 1.492 64.678 63.200 -0.022 0.000 0.937 360 S HN 0.725 nan 8.310 nan 0.000 0.490 361 V N 5.204 125.096 119.914 -0.037 0.000 2.358 361 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 361 V C 2.693 178.738 176.094 -0.082 0.000 1.047 361 V CA 1.981 64.245 62.300 -0.060 0.000 1.035 361 V CB -0.963 30.847 31.823 -0.021 0.000 0.658 361 V HN 0.885 nan 8.190 nan 0.000 0.452 362 Q N 0.826 120.593 119.800 -0.056 0.000 2.096 362 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 362 Q C 2.186 178.138 176.000 -0.079 0.000 0.982 362 Q CA 2.216 57.984 55.803 -0.058 0.000 0.850 362 Q CB -0.883 27.834 28.738 -0.035 0.000 0.901 362 Q HN 0.595 nan 8.270 nan 0.000 0.422 363 G N -0.472 108.282 108.800 -0.076 0.000 2.394 363 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 363 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 363 G C 1.461 176.288 174.900 -0.122 0.000 1.165 363 G CA 0.801 45.851 45.100 -0.085 0.000 0.784 363 G HN 0.503 nan 8.290 nan 0.000 0.535 364 A N 0.770 123.501 122.820 -0.148 0.000 1.883 364 A HA 0.018 4.337 4.320 -0.000 0.000 0.217 364 A C 2.440 179.861 177.584 -0.271 0.000 1.186 364 A CA 1.396 53.310 52.037 -0.205 0.000 0.624 364 A CB -0.519 18.347 19.000 -0.223 0.000 0.822 364 A HN 0.350 nan 8.150 nan 0.000 0.444 365 L N -0.818 120.235 121.223 -0.282 0.000 2.042 365 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 365 L C 2.399 179.109 176.870 -0.268 0.000 1.076 365 L CA 1.956 56.572 54.840 -0.374 0.000 0.749 365 L CB -0.597 41.315 42.059 -0.246 0.000 0.893 365 L HN 0.502 nan 8.230 nan 0.000 0.432 366 D N -0.937 119.363 120.400 -0.166 0.000 2.097 366 D HA -0.226 4.414 4.640 -0.000 0.000 0.195 366 D C 2.349 178.581 176.300 -0.114 0.000 0.989 366 D CA 1.455 55.388 54.000 -0.112 0.000 0.827 366 D CB 0.107 40.859 40.800 -0.081 0.000 0.966 366 D HN 0.141 nan 8.370 nan 0.000 0.456 367 S N -0.985 114.634 115.700 -0.134 0.000 2.368 367 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 367 S C 2.060 176.582 174.600 -0.131 0.000 1.030 367 S CA 0.858 58.986 58.200 -0.119 0.000 0.999 367 S CB -0.403 62.722 63.200 -0.125 0.000 0.844 367 S HN 0.327 nan 8.310 nan 0.000 0.459 368 L N 0.573 121.669 121.223 -0.211 0.000 2.141 368 L HA -0.005 4.334 4.340 -0.000 0.000 0.209 368 L C 2.353 179.170 176.870 -0.089 0.000 1.094 368 L CA 0.927 55.636 54.840 -0.219 0.000 0.763 368 L CB -0.375 41.363 42.059 -0.536 0.000 0.908 368 L HN 0.335 nan 8.230 nan 0.000 0.437 369 L N -1.242 119.927 121.223 -0.090 0.000 2.162 369 L HA 0.007 4.347 4.340 -0.000 0.000 0.205 369 L C 0.994 177.864 176.870 0.000 0.000 1.086 369 L CA 0.324 55.171 54.840 0.012 0.000 0.778 369 L CB -0.226 41.844 42.059 0.019 0.000 0.928 369 L HN 0.295 nan 8.230 nan 0.000 0.446 370 N N 0.000 118.683 118.700 -0.028 0.000 0.000 370 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 370 N CA 0.000 53.037 53.050 -0.021 0.000 0.000 370 N CB 0.000 38.470 38.487 -0.029 0.000 0.000 370 N HN 0.000 nan 8.380 nan 0.000 0.000