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_H 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 0.000 176.314 176.300 0.024 0.000 2.045 327 D CA 0.000 54.008 54.000 0.013 0.000 0.868 327 D CB 0.000 40.811 40.800 0.018 0.000 0.688 328 P HA -0.112 nan 4.420 nan 0.000 0.215 328 P C 0.892 178.325 177.300 0.222 0.000 1.157 328 P CA 1.279 64.470 63.100 0.152 0.000 0.868 328 P CB 0.503 32.374 31.700 0.284 0.000 0.788 329 E N -0.457 119.910 120.200 0.278 0.000 2.085 329 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 329 E C 2.007 178.688 176.600 0.136 0.000 0.994 329 E CA 1.229 57.775 56.400 0.243 0.000 0.801 329 E CB -0.555 29.214 29.700 0.115 0.000 0.743 329 E HN 0.259 nan 8.360 nan 0.000 0.453 330 E N -0.009 120.233 120.200 0.070 0.000 2.076 330 E HA -0.032 4.317 4.350 -0.000 0.000 0.190 330 E C 1.894 178.494 176.600 -0.001 0.000 0.979 330 E CA 0.667 57.087 56.400 0.032 0.000 0.807 330 E CB -0.005 29.701 29.700 0.011 0.000 0.761 330 E HN 0.063 nan 8.360 nan 0.000 0.454 331 R N -0.580 119.866 120.500 -0.089 0.000 2.075 331 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 331 R C 0.772 176.923 176.300 -0.249 0.000 1.126 331 R CA 1.140 57.088 56.100 -0.253 0.000 0.963 331 R CB -0.080 29.913 30.300 -0.513 0.000 0.858 331 R HN 0.298 nan 8.270 nan 0.000 0.435 332 Y N 0.476 120.820 120.300 0.073 0.000 2.683 332 Y HA 0.150 4.700 4.550 0.000 0.000 0.297 332 Y C 1.682 177.615 175.900 0.054 0.000 1.147 332 Y CA -0.511 57.613 58.100 0.041 0.000 1.274 332 Y CB 0.319 38.780 38.460 0.001 0.000 1.143 332 Y HN 0.224 nan 8.280 nan 0.000 0.527 333 E N 1.212 121.532 120.200 0.201 0.000 2.026 333 E HA -0.324 4.025 4.350 -0.000 0.000 0.206 333 E C 2.150 178.855 176.600 0.175 0.000 1.028 333 E CA 2.092 58.597 56.400 0.176 0.000 0.845 333 E CB -0.270 29.516 29.700 0.143 0.000 0.772 333 E HN 0.715 nan 8.360 nan 0.000 0.462 334 H N 0.152 119.278 119.070 0.093 0.000 2.422 334 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 334 H C 1.779 177.158 175.328 0.084 0.000 1.098 334 H CA 1.798 57.893 56.048 0.078 0.000 1.315 334 H CB -0.239 29.558 29.762 0.058 0.000 1.382 334 H HN 0.228 nan 8.280 nan 0.000 0.523 335 Q N 0.848 120.406 119.800 -0.403 0.000 2.049 335 Q HA 0.102 4.441 4.340 -0.000 0.000 0.198 335 Q C 2.982 178.936 176.000 -0.076 0.000 0.971 335 Q CA 1.171 56.803 55.803 -0.285 0.000 0.833 335 Q CB -0.184 28.397 28.738 -0.262 0.000 0.896 335 Q HN 0.362 nan 8.270 nan 0.000 0.434 336 L N 0.315 121.550 121.223 0.021 0.000 2.081 336 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 336 L C 2.652 179.584 176.870 0.103 0.000 1.080 336 L CA 1.249 56.142 54.840 0.090 0.000 0.754 336 L CB -0.349 41.822 42.059 0.186 0.000 0.893 336 L HN 0.233 nan 8.230 nan 0.000 0.433 337 R N -0.088 120.467 120.500 0.093 0.000 2.073 337 R HA -0.179 4.160 4.340 -0.000 0.000 0.234 337 R C 2.277 178.633 176.300 0.092 0.000 1.134 337 R CA 1.716 57.877 56.100 0.102 0.000 0.952 337 R CB -0.225 30.136 30.300 0.101 0.000 0.850 337 R HN 0.497 nan 8.270 nan 0.000 0.433 338 Q N 0.222 120.056 119.800 0.057 0.000 2.061 338 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 338 Q C 2.336 178.378 176.000 0.071 0.000 0.984 338 Q CA 1.589 57.422 55.803 0.051 0.000 0.846 338 Q CB -0.153 28.592 28.738 0.011 0.000 0.902 338 Q HN 0.350 nan 8.270 nan 0.000 0.421 339 L N 0.722 121.979 121.223 0.056 0.000 1.989 339 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 339 L C 2.167 179.155 176.870 0.198 0.000 1.071 339 L CA 1.049 55.949 54.840 0.101 0.000 0.749 339 L CB -0.594 41.477 42.059 0.019 0.000 0.890 339 L HN 0.337 nan 8.230 nan 0.000 0.431 340 N N -0.092 118.723 118.700 0.193 0.000 2.205 340 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 340 N C 0.939 176.595 175.510 0.243 0.000 1.015 340 N CA 1.299 54.515 53.050 0.277 0.000 0.862 340 N CB -0.121 38.544 38.487 0.296 0.000 0.986 340 N HN 0.382 nan 8.380 nan 0.000 0.429 341 D N 0.106 120.605 120.400 0.165 0.000 2.349 341 D HA 0.062 4.702 4.640 -0.000 0.000 0.224 341 D C 1.078 177.432 176.300 0.089 0.000 1.029 341 D CA 0.345 54.423 54.000 0.130 0.000 0.879 341 D CB 0.179 41.040 40.800 0.102 0.000 0.906 341 D HN 0.318 nan 8.370 nan 0.000 0.528 342 M N -1.219 118.435 119.600 0.090 0.000 2.346 342 M HA 0.200 4.680 4.480 -0.000 0.000 0.280 342 M C 0.957 177.148 176.300 -0.183 0.000 1.075 342 M CA 0.024 55.359 55.300 0.059 0.000 0.989 342 M CB 1.398 34.136 32.600 0.228 0.000 1.447 342 M HN 0.057 nan 8.290 nan 0.000 0.511 343 G N 0.640 109.235 108.800 -0.342 0.000 2.175 343 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 343 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 343 G C -0.127 173.940 174.900 -1.389 0.000 0.982 343 G CA -0.530 43.982 45.100 -0.980 0.000 0.641 343 G HN 0.408 nan 8.290 nan 0.000 0.527 344 F N 1.545 121.163 119.950 -0.553 0.000 2.567 344 F HA 0.529 5.056 4.527 -0.000 0.000 0.352 344 F C 1.363 177.065 175.800 -0.163 0.000 1.229 344 F CA -0.726 57.069 58.000 -0.343 0.000 1.228 344 F CB -0.235 38.666 39.000 -0.166 0.000 1.568 344 F HN 0.109 nan 8.300 nan 0.000 0.634 345 F N -0.943 119.070 119.950 0.105 0.000 2.710 345 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 345 F C 1.306 177.181 175.800 0.125 0.000 1.137 345 F CA -0.322 57.736 58.000 0.096 0.000 1.444 345 F CB 0.113 39.139 39.000 0.044 0.000 1.111 345 F HN 0.188 nan 8.300 nan 0.000 0.580 346 D N 0.810 121.373 120.400 0.272 0.000 2.352 346 D HA -0.055 4.585 4.640 -0.000 0.000 0.245 346 D C 0.778 177.203 176.300 0.209 0.000 1.224 346 D CA -0.150 53.979 54.000 0.216 0.000 0.879 346 D CB 0.411 41.298 40.800 0.144 0.000 1.057 346 D HN 0.096 nan 8.370 nan 0.000 0.491 347 F N 4.216 124.222 119.950 0.092 0.000 2.046 347 F HA -0.214 4.313 4.527 -0.000 0.000 0.297 347 F C 1.637 177.464 175.800 0.045 0.000 1.123 347 F CA 1.571 59.613 58.000 0.070 0.000 1.199 347 F CB 0.033 39.072 39.000 0.065 0.000 0.972 347 F HN 0.336 nan 8.300 nan 0.000 0.474 348 D N 0.189 120.570 120.400 -0.033 0.000 2.116 348 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 348 D C 2.485 178.687 176.300 -0.164 0.000 0.998 348 D CA 1.496 55.408 54.000 -0.148 0.000 0.836 348 D CB -0.461 40.352 40.800 0.022 0.000 0.951 348 D HN 0.334 nan 8.370 nan 0.000 0.449 349 R N 0.263 120.719 120.500 -0.073 0.000 2.083 349 R HA -0.110 4.229 4.340 -0.000 0.000 0.237 349 R C 2.032 178.248 176.300 -0.140 0.000 1.137 349 R CA 1.104 57.159 56.100 -0.074 0.000 0.951 349 R CB -0.116 30.178 30.300 -0.009 0.000 0.851 349 R HN 0.185 nan 8.270 nan 0.000 0.434 350 N N 0.074 118.683 118.700 -0.151 0.000 2.084 350 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 350 N C 1.893 177.212 175.510 -0.319 0.000 1.030 350 N CA 1.222 54.152 53.050 -0.200 0.000 0.849 350 N CB -0.477 37.942 38.487 -0.113 0.000 1.012 350 N HN 0.015 nan 8.380 nan 0.000 0.423 351 V N 1.778 121.434 119.914 -0.429 0.000 2.295 351 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 351 V C 2.482 178.383 176.094 -0.321 0.000 1.049 351 V CA 1.803 63.839 62.300 -0.440 0.000 1.024 351 V CB -1.119 30.393 31.823 -0.519 0.000 0.648 351 V HN 0.300 nan 8.190 nan 0.000 0.447 352 A N 0.251 122.925 122.820 -0.244 0.000 1.873 352 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 352 A C 2.445 179.922 177.584 -0.178 0.000 1.193 352 A CA 2.670 54.608 52.037 -0.166 0.000 0.629 352 A CB -1.004 17.923 19.000 -0.123 0.000 0.826 352 A HN 0.617 nan 8.150 nan 0.000 0.447 353 A N -0.773 121.926 122.820 -0.202 0.000 1.902 353 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 353 A C 2.207 179.644 177.584 -0.245 0.000 1.181 353 A CA 1.536 53.452 52.037 -0.202 0.000 0.623 353 A CB -0.554 18.317 19.000 -0.215 0.000 0.818 353 A HN 0.479 nan 8.150 nan 0.000 0.443 354 L N -1.261 119.749 121.223 -0.356 0.000 2.109 354 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 354 L C 2.845 179.469 176.870 -0.409 0.000 1.086 354 L CA 1.056 55.604 54.840 -0.487 0.000 0.760 354 L CB -0.375 41.157 42.059 -0.879 0.000 0.910 354 L HN 0.337 nan 8.230 nan 0.000 0.437 355 R N -0.252 120.054 120.500 -0.324 0.000 2.096 355 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 355 R C 2.387 178.648 176.300 -0.065 0.000 1.127 355 R CA 1.278 57.319 56.100 -0.099 0.000 0.968 355 R CB -0.211 30.068 30.300 -0.035 0.000 0.861 355 R HN 0.323 nan 8.270 nan 0.000 0.440 356 R N 0.033 120.473 120.500 -0.099 0.000 2.115 356 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 356 R C 2.150 178.409 176.300 -0.069 0.000 1.100 356 R CA 1.572 57.628 56.100 -0.073 0.000 0.980 356 R CB 0.019 30.270 30.300 -0.082 0.000 0.875 356 R HN 0.193 nan 8.270 nan 0.000 0.445 357 S N -0.936 114.706 115.700 -0.097 0.000 2.575 357 S HA 0.128 4.597 4.470 -0.000 0.000 0.215 357 S C 1.222 175.792 174.600 -0.049 0.000 0.966 357 S CA 0.243 58.395 58.200 -0.081 0.000 0.911 357 S CB 0.769 63.903 63.200 -0.110 0.000 0.780 357 S HN 0.448 nan 8.310 nan 0.000 0.514 358 G N 0.574 109.357 108.800 -0.028 0.000 2.179 358 G HA2 0.048 4.008 3.960 -0.000 0.000 0.257 358 G HA3 0.048 4.008 3.960 -0.000 0.000 0.257 358 G C 1.075 176.017 174.900 0.069 0.000 1.010 358 G CA 0.376 45.493 45.100 0.029 0.000 0.736 358 G HN 1.879 nan 8.290 nan 0.000 0.513 359 G N -1.822 106.992 108.800 0.023 0.000 2.194 359 G HA2 0.047 4.007 3.960 -0.000 0.000 0.236 359 G HA3 0.047 4.007 3.960 -0.000 0.000 0.236 359 G C 0.622 175.508 174.900 -0.023 0.000 0.987 359 G CA 1.192 46.331 45.100 0.065 0.000 0.635 359 G HN 2.184 nan 8.290 nan 0.000 0.520 360 S N 0.521 116.194 115.700 -0.045 0.000 2.465 360 S HA 0.435 4.905 4.470 -0.000 0.000 0.280 360 S C 1.902 176.442 174.600 -0.100 0.000 1.232 360 S CA 0.291 58.460 58.200 -0.052 0.000 1.066 360 S CB 1.097 64.273 63.200 -0.040 0.000 0.929 360 S HN 0.767 nan 8.310 nan 0.000 0.494 361 V N 5.840 125.694 119.914 -0.100 0.000 2.255 361 V HA -0.216 3.903 4.120 -0.000 0.000 0.247 361 V C 2.681 178.702 176.094 -0.120 0.000 1.051 361 V CA 2.413 64.635 62.300 -0.129 0.000 1.018 361 V CB -1.136 30.623 31.823 -0.106 0.000 0.641 361 V HN 1.000 nan 8.190 nan 0.000 0.445 362 Q N 0.468 120.220 119.800 -0.080 0.000 2.118 362 Q HA -0.235 4.105 4.340 -0.000 0.000 0.211 362 Q C 2.151 178.097 176.000 -0.090 0.000 0.998 362 Q CA 2.695 58.456 55.803 -0.071 0.000 0.872 362 Q CB -0.695 28.018 28.738 -0.042 0.000 0.925 362 Q HN 0.620 nan 8.270 nan 0.000 0.414 363 G N -0.347 108.399 108.800 -0.090 0.000 2.394 363 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.215 363 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.215 363 G C 1.474 176.293 174.900 -0.135 0.000 1.165 363 G CA 0.715 45.757 45.100 -0.096 0.000 0.784 363 G HN 0.534 nan 8.290 nan 0.000 0.535 364 A N 0.519 123.237 122.820 -0.169 0.000 1.933 364 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 364 A C 2.369 179.788 177.584 -0.276 0.000 1.175 364 A CA 1.090 52.995 52.037 -0.220 0.000 0.628 364 A CB -0.438 18.410 19.000 -0.254 0.000 0.814 364 A HN 0.345 nan 8.150 nan 0.000 0.444 365 L N -0.494 120.556 121.223 -0.288 0.000 1.971 365 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 365 L C 2.467 179.175 176.870 -0.270 0.000 1.072 365 L CA 2.528 57.151 54.840 -0.362 0.000 0.758 365 L CB -0.579 41.338 42.059 -0.238 0.000 0.889 365 L HN 0.570 nan 8.230 nan 0.000 0.433 366 D N -1.060 119.240 120.400 -0.167 0.000 2.104 366 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 366 D C 2.199 178.433 176.300 -0.110 0.000 0.994 366 D CA 1.651 55.585 54.000 -0.111 0.000 0.830 366 D CB 0.131 40.881 40.800 -0.082 0.000 0.959 366 D HN 0.142 nan 8.370 nan 0.000 0.452 367 S N -0.762 114.862 115.700 -0.128 0.000 2.365 367 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 367 S C 1.996 176.523 174.600 -0.121 0.000 1.039 367 S CA 0.903 59.034 58.200 -0.116 0.000 1.033 367 S CB -0.358 62.764 63.200 -0.130 0.000 0.887 367 S HN 0.309 nan 8.310 nan 0.000 0.447 368 L N 0.745 121.853 121.223 -0.192 0.000 2.141 368 L HA -0.016 4.323 4.340 -0.000 0.000 0.209 368 L C 1.767 178.603 176.870 -0.056 0.000 1.094 368 L CA 0.814 55.544 54.840 -0.183 0.000 0.763 368 L CB -0.376 41.405 42.059 -0.462 0.000 0.908 368 L HN 0.287 nan 8.230 nan 0.000 0.437 369 L N 0.004 121.189 121.223 -0.064 0.000 2.599 369 L HA -0.015 4.324 4.340 -0.000 0.000 0.230 369 L C 0.915 177.790 176.870 0.008 0.000 1.141 369 L CA 0.375 55.228 54.840 0.022 0.000 0.877 369 L CB -0.245 41.828 42.059 0.023 0.000 1.009 369 L HN 0.442 nan 8.230 nan 0.000 0.447 370 N N -0.393 118.299 118.700 -0.015 0.000 2.184 370 N HA 0.252 4.991 4.740 -0.000 0.000 0.234 370 N C 0.596 176.098 175.510 -0.013 0.000 1.282 370 N CA 0.662 53.705 53.050 -0.011 0.000 0.877 370 N CB 1.780 40.257 38.487 -0.017 0.000 1.184 370 N HN 0.205 nan 8.380 nan 0.000 0.510 371 G N 0.000 108.791 108.800 -0.015 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 45.090 45.100 -0.018 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925