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_P 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 0.000 176.300 176.300 -0.000 0.000 2.045 327 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 327 D CB 0.000 40.801 40.800 0.002 0.000 0.688 328 P HA -0.113 nan 4.420 nan 0.000 0.215 328 P C 0.890 178.301 177.300 0.184 0.000 1.157 328 P CA 1.287 64.467 63.100 0.134 0.000 0.868 328 P CB 0.502 32.366 31.700 0.274 0.000 0.788 329 E N -0.477 119.867 120.200 0.240 0.000 2.118 329 E HA -0.202 4.148 4.350 0.000 0.000 0.195 329 E C 2.006 178.645 176.600 0.065 0.000 0.992 329 E CA 1.216 57.733 56.400 0.195 0.000 0.804 329 E CB -0.550 29.196 29.700 0.077 0.000 0.741 329 E HN 0.259 nan 8.360 nan 0.000 0.458 330 E N 0.012 120.218 120.200 0.009 0.000 2.076 330 E HA -0.036 4.314 4.350 0.000 0.000 0.190 330 E C 1.896 178.430 176.600 -0.109 0.000 0.979 330 E CA 0.671 57.051 56.400 -0.033 0.000 0.807 330 E CB -0.009 29.676 29.700 -0.024 0.000 0.761 330 E HN 0.065 nan 8.360 nan 0.000 0.454 331 R N -0.562 119.827 120.500 -0.185 0.000 2.066 331 R HA -0.086 4.254 4.340 0.000 0.000 0.232 331 R C 0.776 176.795 176.300 -0.469 0.000 1.131 331 R CA 1.192 57.073 56.100 -0.366 0.000 0.955 331 R CB -0.112 29.844 30.300 -0.574 0.000 0.851 331 R HN 0.296 nan 8.270 nan 0.000 0.432 332 Y N 0.535 120.753 120.300 -0.136 0.000 2.683 332 Y HA 0.146 4.696 4.550 -0.000 0.000 0.297 332 Y C 1.676 177.433 175.900 -0.238 0.000 1.147 332 Y CA -0.507 57.482 58.100 -0.185 0.000 1.274 332 Y CB 0.315 38.726 38.460 -0.081 0.000 1.143 332 Y HN 0.238 nan 8.280 nan 0.000 0.527 333 E N 0.745 120.798 120.200 -0.244 0.000 2.026 333 E HA -0.286 4.064 4.350 0.000 0.000 0.206 333 E C 1.618 178.172 176.600 -0.076 0.000 1.028 333 E CA 2.145 58.466 56.400 -0.132 0.000 0.845 333 E CB -0.062 29.588 29.700 -0.084 0.000 0.772 333 E HN 0.625 nan 8.360 nan 0.000 0.462 334 H N 0.147 119.273 119.070 0.093 0.000 2.325 334 H HA -0.206 4.350 4.556 0.000 0.000 0.293 334 H C 2.210 177.589 175.328 0.085 0.000 1.106 334 H CA 2.014 58.109 56.048 0.078 0.000 1.247 334 H CB -0.856 28.945 29.762 0.064 0.000 1.359 334 H HN 0.309 nan 8.280 nan 0.000 0.488 335 Q N 0.650 120.524 119.800 0.124 0.000 2.020 335 Q HA 0.059 4.399 4.340 0.000 0.000 0.198 335 Q C 2.933 178.973 176.000 0.067 0.000 0.974 335 Q CA 0.735 56.591 55.803 0.087 0.000 0.829 335 Q CB -0.342 28.431 28.738 0.059 0.000 0.894 335 Q HN 0.324 nan 8.270 nan 0.000 0.433 336 L N 0.342 121.615 121.223 0.082 0.000 2.081 336 L HA -0.259 4.081 4.340 0.000 0.000 0.212 336 L C 2.663 179.610 176.870 0.129 0.000 1.080 336 L CA 1.305 56.213 54.840 0.114 0.000 0.754 336 L CB -0.370 41.793 42.059 0.174 0.000 0.893 336 L HN 0.239 nan 8.230 nan 0.000 0.433 337 R N -0.136 120.435 120.500 0.119 0.000 2.066 337 R HA -0.170 4.170 4.340 0.000 0.000 0.232 337 R C 2.280 178.652 176.300 0.120 0.000 1.131 337 R CA 1.642 57.815 56.100 0.121 0.000 0.955 337 R CB -0.198 30.169 30.300 0.112 0.000 0.851 337 R HN 0.501 nan 8.270 nan 0.000 0.432 338 Q N 0.244 120.107 119.800 0.105 0.000 2.061 338 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 338 Q C 2.338 178.402 176.000 0.106 0.000 0.984 338 Q CA 1.611 57.470 55.803 0.093 0.000 0.846 338 Q CB -0.159 28.622 28.738 0.071 0.000 0.902 338 Q HN 0.344 nan 8.270 nan 0.000 0.421 339 L N 0.735 122.017 121.223 0.098 0.000 1.989 339 L HA -0.239 4.101 4.340 0.000 0.000 0.211 339 L C 2.184 179.187 176.870 0.222 0.000 1.071 339 L CA 1.083 56.002 54.840 0.133 0.000 0.749 339 L CB -0.630 41.462 42.059 0.054 0.000 0.890 339 L HN 0.338 nan 8.230 nan 0.000 0.431 340 N N -0.106 118.722 118.700 0.215 0.000 2.149 340 N HA -0.184 4.556 4.740 0.000 0.000 0.188 340 N C 1.029 176.694 175.510 0.259 0.000 1.019 340 N CA 1.349 54.575 53.050 0.295 0.000 0.857 340 N CB -0.134 38.537 38.487 0.307 0.000 0.997 340 N HN 0.389 nan 8.380 nan 0.000 0.426 341 D N 0.183 120.692 120.400 0.182 0.000 2.349 341 D HA 0.046 4.686 4.640 0.000 0.000 0.224 341 D C 1.088 177.450 176.300 0.103 0.000 1.029 341 D CA 0.364 54.450 54.000 0.144 0.000 0.879 341 D CB 0.172 41.040 40.800 0.113 0.000 0.906 341 D HN 0.326 nan 8.370 nan 0.000 0.528 342 M N -1.164 118.500 119.600 0.107 0.000 2.356 342 M HA 0.190 4.670 4.480 0.000 0.000 0.262 342 M C 1.001 177.203 176.300 -0.163 0.000 1.097 342 M CA 0.036 55.382 55.300 0.076 0.000 0.991 342 M CB 1.321 34.068 32.600 0.244 0.000 1.450 342 M HN 0.052 nan 8.290 nan 0.000 0.495 343 G N 0.564 109.166 108.800 -0.330 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 -0.110 173.950 174.900 -1.398 0.000 0.982 343 G CA -0.544 43.966 45.100 -0.984 0.000 0.641 343 G HN 0.406 nan 8.290 nan 0.000 0.527 344 F N 1.607 121.232 119.950 -0.542 0.000 2.567 344 F HA 0.528 5.055 4.527 -0.000 0.000 0.352 344 F C 1.371 177.085 175.800 -0.144 0.000 1.229 344 F CA -0.693 57.110 58.000 -0.328 0.000 1.228 344 F CB -0.254 38.656 39.000 -0.151 0.000 1.568 344 F HN 0.111 nan 8.300 nan 0.000 0.634 345 F N -0.914 119.099 119.950 0.105 0.000 2.710 345 F HA -0.042 4.485 4.527 0.000 0.000 0.298 345 F C 1.317 177.193 175.800 0.127 0.000 1.137 345 F CA -0.329 57.729 58.000 0.098 0.000 1.444 345 F CB 0.114 39.141 39.000 0.044 0.000 1.111 345 F HN 0.189 nan 8.300 nan 0.000 0.580 346 D N 0.887 121.453 120.400 0.277 0.000 2.352 346 D HA -0.060 4.580 4.640 0.000 0.000 0.245 346 D C 0.827 177.253 176.300 0.210 0.000 1.224 346 D CA -0.155 53.976 54.000 0.218 0.000 0.879 346 D CB 0.324 41.212 40.800 0.147 0.000 1.057 346 D HN 0.097 nan 8.370 nan 0.000 0.491 347 F N 4.209 124.214 119.950 0.093 0.000 2.043 347 F HA -0.241 4.286 4.527 0.000 0.000 0.297 347 F C 1.634 177.460 175.800 0.042 0.000 1.121 347 F CA 1.671 59.712 58.000 0.067 0.000 1.199 347 F CB 0.006 39.042 39.000 0.059 0.000 0.968 347 F HN 0.340 nan 8.300 nan 0.000 0.478 348 D N 0.121 120.493 120.400 -0.046 0.000 2.116 348 D HA -0.201 4.439 4.640 0.000 0.000 0.193 348 D C 2.492 178.692 176.300 -0.167 0.000 0.998 348 D CA 1.479 55.384 54.000 -0.158 0.000 0.836 348 D CB -0.445 40.363 40.800 0.014 0.000 0.951 348 D HN 0.344 nan 8.370 nan 0.000 0.449 349 R N 0.283 120.739 120.500 -0.074 0.000 2.083 349 R HA -0.110 4.230 4.340 0.000 0.000 0.237 349 R C 2.035 178.253 176.300 -0.136 0.000 1.137 349 R CA 1.110 57.166 56.100 -0.072 0.000 0.951 349 R CB -0.128 30.169 30.300 -0.005 0.000 0.851 349 R HN 0.186 nan 8.270 nan 0.000 0.434 350 N N 0.105 118.717 118.700 -0.146 0.000 2.084 350 N HA -0.134 4.606 4.740 0.000 0.000 0.190 350 N C 1.904 177.225 175.510 -0.315 0.000 1.030 350 N CA 1.236 54.171 53.050 -0.191 0.000 0.849 350 N CB -0.495 37.931 38.487 -0.102 0.000 1.012 350 N HN 0.014 nan 8.380 nan 0.000 0.423 351 V N 1.792 121.444 119.914 -0.437 0.000 2.295 351 V HA -0.219 3.901 4.120 0.000 0.000 0.246 351 V C 2.484 178.380 176.094 -0.329 0.000 1.049 351 V CA 1.812 63.838 62.300 -0.456 0.000 1.024 351 V CB -1.118 30.377 31.823 -0.547 0.000 0.648 351 V HN 0.303 nan 8.190 nan 0.000 0.447 352 A N 0.220 122.890 122.820 -0.249 0.000 1.873 352 A HA -0.230 4.090 4.320 0.000 0.000 0.218 352 A C 2.441 179.920 177.584 -0.175 0.000 1.193 352 A CA 2.610 54.547 52.037 -0.168 0.000 0.629 352 A CB -0.968 17.958 19.000 -0.123 0.000 0.826 352 A HN 0.614 nan 8.150 nan 0.000 0.447 353 A N -0.755 121.947 122.820 -0.197 0.000 1.902 353 A HA 0.004 4.324 4.320 0.000 0.000 0.217 353 A C 2.204 179.649 177.584 -0.231 0.000 1.181 353 A CA 1.496 53.418 52.037 -0.192 0.000 0.623 353 A CB -0.540 18.338 19.000 -0.202 0.000 0.818 353 A HN 0.477 nan 8.150 nan 0.000 0.443 354 L N -1.217 119.802 121.223 -0.340 0.000 2.109 354 L HA -0.130 4.210 4.340 0.000 0.000 0.207 354 L C 2.851 179.489 176.870 -0.387 0.000 1.086 354 L CA 1.079 55.639 54.840 -0.466 0.000 0.760 354 L CB -0.385 41.159 42.059 -0.858 0.000 0.910 354 L HN 0.343 nan 8.230 nan 0.000 0.437 355 R N -0.247 120.067 120.500 -0.309 0.000 2.096 355 R HA -0.154 4.187 4.340 0.000 0.000 0.235 355 R C 2.382 178.647 176.300 -0.059 0.000 1.127 355 R CA 1.282 57.328 56.100 -0.089 0.000 0.968 355 R CB -0.224 30.055 30.300 -0.034 0.000 0.861 355 R HN 0.331 nan 8.270 nan 0.000 0.440 356 R N 0.055 120.499 120.500 -0.093 0.000 2.115 356 R HA -0.043 4.297 4.340 0.000 0.000 0.226 356 R C 2.156 178.419 176.300 -0.062 0.000 1.100 356 R CA 1.577 57.636 56.100 -0.067 0.000 0.980 356 R CB 0.023 30.277 30.300 -0.076 0.000 0.875 356 R HN 0.197 nan 8.270 nan 0.000 0.445 357 S N -0.993 114.656 115.700 -0.086 0.000 2.575 357 S HA 0.138 4.609 4.470 0.000 0.000 0.215 357 S C 1.212 175.790 174.600 -0.037 0.000 0.966 357 S CA 0.231 58.390 58.200 -0.068 0.000 0.911 357 S CB 0.820 63.965 63.200 -0.093 0.000 0.780 357 S HN 0.449 nan 8.310 nan 0.000 0.514 358 G N 0.509 109.298 108.800 -0.018 0.000 2.179 358 G HA2 0.060 4.020 3.960 0.000 0.000 0.257 358 G HA3 0.060 4.020 3.960 0.000 0.000 0.257 358 G C 1.079 176.027 174.900 0.080 0.000 1.010 358 G CA 0.382 45.504 45.100 0.037 0.000 0.736 358 G HN 1.864 nan 8.290 nan 0.000 0.513 359 G N -1.738 107.091 108.800 0.048 0.000 2.213 359 G HA2 0.041 4.001 3.960 0.000 0.000 0.226 359 G HA3 0.041 4.001 3.960 0.000 0.000 0.226 359 G C 0.675 175.591 174.900 0.027 0.000 0.992 359 G CA 1.208 46.372 45.100 0.106 0.000 0.632 359 G HN 2.192 nan 8.290 nan 0.000 0.511 360 S N 0.592 116.286 115.700 -0.009 0.000 2.481 360 S HA 0.412 4.882 4.470 0.000 0.000 0.282 360 S C 1.901 176.469 174.600 -0.053 0.000 1.243 360 S CA 0.330 58.519 58.200 -0.018 0.000 1.078 360 S CB 1.083 64.269 63.200 -0.023 0.000 0.916 360 S HN 0.787 nan 8.310 nan 0.000 0.495 361 V N 5.833 125.726 119.914 -0.034 0.000 2.261 361 V HA -0.209 3.911 4.120 0.000 0.000 0.246 361 V C 2.669 178.714 176.094 -0.082 0.000 1.047 361 V CA 2.393 64.656 62.300 -0.061 0.000 1.015 361 V CB -1.133 30.676 31.823 -0.024 0.000 0.642 361 V HN 1.003 nan 8.190 nan 0.000 0.446 362 Q N 0.447 120.215 119.800 -0.053 0.000 2.118 362 Q HA -0.236 4.104 4.340 0.000 0.000 0.211 362 Q C 2.149 178.104 176.000 -0.074 0.000 0.998 362 Q CA 2.706 58.477 55.803 -0.054 0.000 0.872 362 Q CB -0.694 28.025 28.738 -0.032 0.000 0.925 362 Q HN 0.620 nan 8.270 nan 0.000 0.414 363 G N -0.299 108.457 108.800 -0.073 0.000 2.394 363 G HA2 -0.159 3.801 3.960 0.000 0.000 0.214 363 G HA3 -0.159 3.801 3.960 0.000 0.000 0.214 363 G C 1.486 176.315 174.900 -0.119 0.000 1.176 363 G CA 0.757 45.808 45.100 -0.082 0.000 0.786 363 G HN 0.539 nan 8.290 nan 0.000 0.533 364 A N 0.555 123.286 122.820 -0.147 0.000 1.933 364 A HA 0.068 4.388 4.320 0.000 0.000 0.218 364 A C 2.386 179.814 177.584 -0.259 0.000 1.175 364 A CA 1.197 53.115 52.037 -0.199 0.000 0.628 364 A CB -0.468 18.396 19.000 -0.227 0.000 0.814 364 A HN 0.350 nan 8.150 nan 0.000 0.444 365 L N -0.562 120.498 121.223 -0.271 0.000 1.978 365 L HA -0.298 4.042 4.340 0.000 0.000 0.218 365 L C 2.472 179.186 176.870 -0.259 0.000 1.075 365 L CA 2.505 57.135 54.840 -0.350 0.000 0.767 365 L CB -0.578 41.346 42.059 -0.226 0.000 0.890 365 L HN 0.577 nan 8.230 nan 0.000 0.434 366 D N -1.084 119.221 120.400 -0.157 0.000 2.104 366 D HA -0.194 4.447 4.640 0.000 0.000 0.194 366 D C 2.202 178.441 176.300 -0.102 0.000 0.994 366 D CA 1.622 55.560 54.000 -0.103 0.000 0.830 366 D CB 0.137 40.892 40.800 -0.075 0.000 0.959 366 D HN 0.136 nan 8.370 nan 0.000 0.452 367 S N -0.720 114.909 115.700 -0.118 0.000 2.365 367 S HA -0.152 4.318 4.470 0.000 0.000 0.225 367 S C 2.001 176.535 174.600 -0.111 0.000 1.039 367 S CA 0.934 59.070 58.200 -0.107 0.000 1.033 367 S CB -0.377 62.751 63.200 -0.120 0.000 0.887 367 S HN 0.307 nan 8.310 nan 0.000 0.447 368 L N 0.780 121.895 121.223 -0.180 0.000 2.201 368 L HA -0.018 4.322 4.340 0.000 0.000 0.212 368 L C 1.779 178.621 176.870 -0.046 0.000 1.105 368 L CA 0.797 55.536 54.840 -0.168 0.000 0.775 368 L CB -0.383 41.415 42.059 -0.435 0.000 0.913 368 L HN 0.286 nan 8.230 nan 0.000 0.440 369 L N -0.504 120.685 121.223 -0.056 0.000 2.610 369 L HA 0.032 4.372 4.340 0.000 0.000 0.232 369 L C 0.408 177.286 176.870 0.013 0.000 1.149 369 L CA 0.113 54.970 54.840 0.028 0.000 0.872 369 L CB -0.460 41.616 42.059 0.028 0.000 0.992 369 L HN 0.421 nan 8.230 nan 0.000 0.447 370 N N 0.000 118.694 118.700 -0.010 0.000 0.000 370 N HA 0.000 4.740 4.740 0.000 0.000 0.000 370 N CA 0.000 53.046 53.050 -0.007 0.000 0.000 370 N CB 0.000 38.479 38.487 -0.014 0.000 0.000 370 N HN 0.000 nan 8.380 nan 0.000 0.000