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_E 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 0.000 176.277 176.300 -0.039 0.000 2.045 327 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 327 D CB 0.000 40.817 40.800 0.028 0.000 0.688 328 P HA -0.115 nan 4.420 nan 0.000 0.220 328 P C 0.655 178.032 177.300 0.128 0.000 1.148 328 P CA 1.211 64.304 63.100 -0.011 0.000 0.803 328 P CB 0.473 32.268 31.700 0.158 0.000 0.782 329 E N 0.398 120.717 120.200 0.199 0.000 2.051 329 E HA -0.179 4.171 4.350 0.000 0.000 0.192 329 E C 2.129 178.763 176.600 0.056 0.000 0.991 329 E CA 1.193 57.693 56.400 0.166 0.000 0.799 329 E CB -0.291 29.447 29.700 0.063 0.000 0.748 329 E HN 0.428 nan 8.360 nan 0.000 0.449 330 E N 0.355 120.554 120.200 -0.001 0.000 2.028 330 E HA -0.186 4.165 4.350 0.000 0.000 0.191 330 E C 2.236 178.794 176.600 -0.070 0.000 0.988 330 E CA 0.715 57.090 56.400 -0.041 0.000 0.799 330 E CB -0.100 29.573 29.700 -0.045 0.000 0.755 330 E HN 0.082 nan 8.360 nan 0.000 0.447 331 R N 0.262 120.676 120.500 -0.143 0.000 2.081 331 R HA -0.140 4.200 4.340 0.000 0.000 0.235 331 R C 0.878 177.057 176.300 -0.201 0.000 1.131 331 R CA 1.388 57.326 56.100 -0.271 0.000 0.960 331 R CB -0.019 29.961 30.300 -0.533 0.000 0.856 331 R HN 0.278 nan 8.270 nan 0.000 0.436 332 Y N 0.004 120.323 120.300 0.032 0.000 2.751 332 Y HA 0.158 4.708 4.550 -0.000 0.000 0.289 332 Y C 1.502 177.422 175.900 0.032 0.000 1.110 332 Y CA -0.682 57.440 58.100 0.036 0.000 1.251 332 Y CB 0.497 38.974 38.460 0.028 0.000 1.178 332 Y HN 0.241 nan 8.280 nan 0.000 0.540 333 E N 0.455 120.707 120.200 0.086 0.000 2.038 333 E HA -0.249 4.101 4.350 0.000 0.000 0.195 333 E C 1.399 177.986 176.600 -0.021 0.000 1.000 333 E CA 1.591 57.975 56.400 -0.028 0.000 0.803 333 E CB 0.041 29.614 29.700 -0.212 0.000 0.750 333 E HN 0.609 nan 8.360 nan 0.000 0.448 334 H N -0.075 119.056 119.070 0.102 0.000 2.389 334 H HA -0.063 4.493 4.556 0.000 0.000 0.299 334 H C 2.216 177.592 175.328 0.080 0.000 1.081 334 H CA 1.429 57.525 56.048 0.080 0.000 1.345 334 H CB 0.022 29.823 29.762 0.065 0.000 1.393 334 H HN 0.274 nan 8.280 nan 0.000 0.520 335 Q N 0.325 120.246 119.800 0.202 0.000 2.123 335 Q HA 0.001 4.341 4.340 0.000 0.000 0.199 335 Q C 2.623 178.679 176.000 0.093 0.000 0.966 335 Q CA 0.536 56.407 55.803 0.113 0.000 0.845 335 Q CB -0.046 28.723 28.738 0.051 0.000 0.907 335 Q HN 0.339 nan 8.270 nan 0.000 0.439 336 L N 0.027 121.326 121.223 0.127 0.000 2.083 336 L HA -0.169 4.171 4.340 0.000 0.000 0.209 336 L C 2.567 179.523 176.870 0.144 0.000 1.083 336 L CA 1.144 56.069 54.840 0.142 0.000 0.752 336 L CB -0.307 41.872 42.059 0.201 0.000 0.899 336 L HN 0.184 nan 8.230 nan 0.000 0.433 337 R N -0.116 120.463 120.500 0.132 0.000 2.073 337 R HA -0.216 4.124 4.340 0.000 0.000 0.234 337 R C 2.349 178.725 176.300 0.127 0.000 1.134 337 R CA 1.739 57.915 56.100 0.127 0.000 0.952 337 R CB -0.154 30.219 30.300 0.122 0.000 0.850 337 R HN 0.375 nan 8.270 nan 0.000 0.433 338 Q N 0.192 120.063 119.800 0.118 0.000 2.061 338 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 338 Q C 2.253 178.324 176.000 0.119 0.000 0.984 338 Q CA 1.830 57.694 55.803 0.102 0.000 0.846 338 Q CB -0.068 28.718 28.738 0.080 0.000 0.902 338 Q HN 0.374 nan 8.270 nan 0.000 0.421 339 L N 0.464 121.759 121.223 0.120 0.000 2.046 339 L HA -0.227 4.113 4.340 0.000 0.000 0.208 339 L C 2.087 179.093 176.870 0.226 0.000 1.077 339 L CA 1.033 55.976 54.840 0.170 0.000 0.747 339 L CB -0.501 41.612 42.059 0.089 0.000 0.896 339 L HN 0.319 nan 8.230 nan 0.000 0.432 340 N N -0.231 118.591 118.700 0.202 0.000 2.216 340 N HA -0.161 4.579 4.740 0.000 0.000 0.183 340 N C 1.192 176.846 175.510 0.240 0.000 1.017 340 N CA 1.220 54.426 53.050 0.260 0.000 0.861 340 N CB -0.138 38.516 38.487 0.279 0.000 0.986 340 N HN 0.336 nan 8.380 nan 0.000 0.428 341 D N 0.808 121.309 120.400 0.168 0.000 2.263 341 D HA -0.055 4.585 4.640 0.000 0.000 0.208 341 D C 1.363 177.720 176.300 0.094 0.000 0.971 341 D CA 0.844 54.921 54.000 0.128 0.000 0.867 341 D CB -0.009 40.851 40.800 0.100 0.000 0.929 341 D HN 0.335 nan 8.370 nan 0.000 0.492 342 M N -1.330 118.321 119.600 0.084 0.000 2.383 342 M HA 0.230 4.710 4.480 0.000 0.000 0.247 342 M C 0.968 177.108 176.300 -0.268 0.000 1.117 342 M CA 0.182 55.493 55.300 0.018 0.000 0.995 342 M CB 1.139 33.840 32.600 0.168 0.000 1.480 342 M HN 0.048 nan 8.290 nan 0.000 0.485 343 G N 0.788 109.393 108.800 -0.324 0.000 2.159 343 G HA2 -0.234 3.726 3.960 0.000 0.000 0.227 343 G HA3 -0.234 3.726 3.960 0.000 0.000 0.227 343 G C -0.227 173.651 174.900 -1.703 0.000 0.986 343 G CA -0.608 43.977 45.100 -0.859 0.000 0.651 343 G HN 0.423 nan 8.290 nan 0.000 0.523 344 F N 0.983 120.508 119.950 -0.710 0.000 2.303 344 F HA 0.606 5.133 4.527 0.000 0.000 0.368 344 F C 1.174 176.786 175.800 -0.312 0.000 1.105 344 F CA -0.950 56.734 58.000 -0.527 0.000 1.153 344 F CB 0.462 39.324 39.000 -0.232 0.000 1.362 344 F HN 0.035 nan 8.300 nan 0.000 0.511 345 F N -1.269 118.770 119.950 0.148 0.000 2.678 345 F HA 0.064 4.591 4.527 0.000 0.000 0.291 345 F C 1.207 177.093 175.800 0.143 0.000 1.123 345 F CA -0.508 57.562 58.000 0.117 0.000 1.395 345 F CB 0.195 39.233 39.000 0.062 0.000 1.121 345 F HN 0.207 nan 8.300 nan 0.000 0.592 346 D N 1.482 122.042 120.400 0.267 0.000 2.349 346 D HA -0.089 4.551 4.640 0.000 0.000 0.266 346 D C 0.820 177.242 176.300 0.204 0.000 1.293 346 D CA 0.140 54.268 54.000 0.214 0.000 0.926 346 D CB 0.401 41.286 40.800 0.142 0.000 1.090 346 D HN 0.117 nan 8.370 nan 0.000 0.502 347 F N 4.177 124.186 119.950 0.098 0.000 2.102 347 F HA -0.195 4.332 4.527 0.000 0.000 0.298 347 F C 1.604 177.440 175.800 0.060 0.000 1.105 347 F CA 1.422 59.469 58.000 0.080 0.000 1.239 347 F CB 0.125 39.168 39.000 0.073 0.000 0.991 347 F HN 0.298 nan 8.300 nan 0.000 0.474 348 D N 0.047 120.442 120.400 -0.009 0.000 2.104 348 D HA -0.150 4.490 4.640 0.000 0.000 0.194 348 D C 2.462 178.669 176.300 -0.155 0.000 0.994 348 D CA 1.358 55.283 54.000 -0.125 0.000 0.830 348 D CB -0.249 40.572 40.800 0.036 0.000 0.959 348 D HN 0.280 nan 8.370 nan 0.000 0.452 349 R N 0.151 120.607 120.500 -0.073 0.000 2.081 349 R HA -0.072 4.268 4.340 0.000 0.000 0.235 349 R C 1.926 178.145 176.300 -0.135 0.000 1.131 349 R CA 0.999 57.053 56.100 -0.077 0.000 0.960 349 R CB -0.212 30.075 30.300 -0.023 0.000 0.856 349 R HN 0.177 nan 8.270 nan 0.000 0.436 350 N N 0.256 118.872 118.700 -0.140 0.000 2.069 350 N HA -0.132 4.608 4.740 0.000 0.000 0.191 350 N C 1.853 177.209 175.510 -0.257 0.000 1.031 350 N CA 1.120 54.068 53.050 -0.170 0.000 0.852 350 N CB -0.412 38.026 38.487 -0.081 0.000 1.018 350 N HN -0.001 nan 8.380 nan 0.000 0.423 351 V N 1.352 121.052 119.914 -0.357 0.000 2.358 351 V HA -0.149 3.971 4.120 0.000 0.000 0.246 351 V C 2.371 178.333 176.094 -0.220 0.000 1.047 351 V CA 1.655 63.761 62.300 -0.323 0.000 1.035 351 V CB -1.013 30.525 31.823 -0.474 0.000 0.658 351 V HN 0.297 nan 8.190 nan 0.000 0.452 352 A N 0.249 122.955 122.820 -0.190 0.000 1.892 352 A HA -0.223 4.097 4.320 0.000 0.000 0.218 352 A C 2.428 179.926 177.584 -0.143 0.000 1.188 352 A CA 2.479 54.438 52.037 -0.129 0.000 0.631 352 A CB -0.913 18.026 19.000 -0.103 0.000 0.822 352 A HN 0.592 nan 8.150 nan 0.000 0.447 353 A N -0.726 121.989 122.820 -0.175 0.000 1.933 353 A HA 0.005 4.325 4.320 0.000 0.000 0.218 353 A C 2.174 179.623 177.584 -0.223 0.000 1.175 353 A CA 1.469 53.395 52.037 -0.186 0.000 0.628 353 A CB -0.534 18.341 19.000 -0.209 0.000 0.814 353 A HN 0.475 nan 8.150 nan 0.000 0.444 354 L N -1.347 119.687 121.223 -0.314 0.000 2.156 354 L HA -0.112 4.229 4.340 0.000 0.000 0.208 354 L C 2.831 179.460 176.870 -0.401 0.000 1.095 354 L CA 0.986 55.543 54.840 -0.471 0.000 0.770 354 L CB -0.322 41.212 42.059 -0.875 0.000 0.914 354 L HN 0.347 nan 8.230 nan 0.000 0.439 355 R N -0.265 120.090 120.500 -0.242 0.000 2.092 355 R HA -0.087 4.253 4.340 0.000 0.000 0.231 355 R C 2.354 178.622 176.300 -0.054 0.000 1.119 355 R CA 1.071 57.138 56.100 -0.055 0.000 0.970 355 R CB -0.105 30.201 30.300 0.009 0.000 0.864 355 R HN 0.345 nan 8.270 nan 0.000 0.440 356 R N -0.007 120.443 120.500 -0.083 0.000 2.148 356 R HA -0.033 4.307 4.340 0.000 0.000 0.227 356 R C 1.965 178.223 176.300 -0.070 0.000 1.103 356 R CA 1.519 57.579 56.100 -0.067 0.000 0.983 356 R CB -0.029 30.227 30.300 -0.074 0.000 0.874 356 R HN 0.215 nan 8.270 nan 0.000 0.451 357 S N -1.030 114.610 115.700 -0.101 0.000 2.556 357 S HA 0.189 4.659 4.470 0.000 0.000 0.216 357 S C 1.336 175.893 174.600 -0.071 0.000 0.970 357 S CA 0.190 58.335 58.200 -0.093 0.000 0.912 357 S CB 0.936 64.063 63.200 -0.121 0.000 0.790 357 S HN 0.455 nan 8.310 nan 0.000 0.504 358 G N 0.788 109.555 108.800 -0.055 0.000 2.148 358 G HA2 0.064 4.024 3.960 0.000 0.000 0.254 358 G HA3 0.064 4.024 3.960 0.000 0.000 0.254 358 G C 1.016 175.929 174.900 0.022 0.000 0.981 358 G CA 0.237 45.337 45.100 -0.001 0.000 0.670 358 G HN 1.886 nan 8.290 nan 0.000 0.528 359 G N -1.662 107.086 108.800 -0.088 0.000 2.144 359 G HA2 0.128 4.088 3.960 0.000 0.000 0.218 359 G HA3 0.128 4.088 3.960 0.000 0.000 0.218 359 G C 0.381 175.238 174.900 -0.071 0.000 0.988 359 G CA 1.226 46.274 45.100 -0.087 0.000 0.659 359 G HN 2.191 nan 8.290 nan 0.000 0.522 360 S N -0.115 115.533 115.700 -0.087 0.000 2.452 360 S HA 0.533 5.004 4.470 0.000 0.000 0.284 360 S C 1.732 176.274 174.600 -0.097 0.000 1.171 360 S CA 0.177 58.337 58.200 -0.067 0.000 1.064 360 S CB 1.511 64.678 63.200 -0.054 0.000 0.967 360 S HN 0.704 nan 8.310 nan 0.000 0.484 361 V N 5.716 125.586 119.914 -0.072 0.000 2.358 361 V HA -0.168 3.952 4.120 0.000 0.000 0.246 361 V C 2.492 178.531 176.094 -0.092 0.000 1.047 361 V CA 1.967 64.218 62.300 -0.081 0.000 1.035 361 V CB -0.914 30.887 31.823 -0.036 0.000 0.658 361 V HN 0.856 nan 8.190 nan 0.000 0.452 362 Q N 0.333 120.093 119.800 -0.067 0.000 2.061 362 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 362 Q C 2.386 178.334 176.000 -0.087 0.000 0.984 362 Q CA 2.073 57.837 55.803 -0.065 0.000 0.846 362 Q CB -0.726 27.985 28.738 -0.044 0.000 0.902 362 Q HN 0.688 nan 8.270 nan 0.000 0.421 363 G N 0.202 108.948 108.800 -0.089 0.000 2.404 363 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 363 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 363 G C 1.490 176.309 174.900 -0.135 0.000 1.174 363 G CA 0.753 45.794 45.100 -0.098 0.000 0.780 363 G HN 0.432 nan 8.290 nan 0.000 0.537 364 A N 0.750 123.472 122.820 -0.163 0.000 1.892 364 A HA -0.020 4.300 4.320 0.000 0.000 0.218 364 A C 2.449 179.871 177.584 -0.270 0.000 1.188 364 A CA 1.523 53.432 52.037 -0.214 0.000 0.631 364 A CB -0.588 18.272 19.000 -0.233 0.000 0.822 364 A HN 0.350 nan 8.150 nan 0.000 0.447 365 L N -0.588 120.473 121.223 -0.270 0.000 2.042 365 L HA -0.253 4.087 4.340 0.000 0.000 0.210 365 L C 2.421 179.130 176.870 -0.269 0.000 1.076 365 L CA 1.940 56.571 54.840 -0.349 0.000 0.749 365 L CB -0.515 41.416 42.059 -0.214 0.000 0.893 365 L HN 0.591 nan 8.230 nan 0.000 0.432 366 D N -1.156 119.141 120.400 -0.170 0.000 2.097 366 D HA -0.227 4.413 4.640 0.000 0.000 0.195 366 D C 2.319 178.544 176.300 -0.127 0.000 0.989 366 D CA 1.533 55.461 54.000 -0.119 0.000 0.827 366 D CB 0.046 40.794 40.800 -0.087 0.000 0.966 366 D HN 0.121 nan 8.370 nan 0.000 0.456 367 S N -1.153 114.459 115.700 -0.147 0.000 2.368 367 S HA -0.077 4.393 4.470 0.000 0.000 0.225 367 S C 2.073 176.582 174.600 -0.152 0.000 1.030 367 S CA 0.935 59.056 58.200 -0.133 0.000 0.999 367 S CB -0.413 62.706 63.200 -0.135 0.000 0.844 367 S HN 0.352 nan 8.310 nan 0.000 0.459 368 L N 0.702 121.778 121.223 -0.244 0.000 2.141 368 L HA -0.030 4.310 4.340 0.000 0.000 0.209 368 L C 2.279 179.056 176.870 -0.156 0.000 1.094 368 L CA 0.885 55.557 54.840 -0.280 0.000 0.763 368 L CB -0.388 41.285 42.059 -0.643 0.000 0.908 368 L HN 0.329 nan 8.230 nan 0.000 0.437 369 L N -1.138 120.001 121.223 -0.141 0.000 2.162 369 L HA -0.012 4.328 4.340 0.000 0.000 0.205 369 L C 0.964 177.824 176.870 -0.017 0.000 1.086 369 L CA 0.271 55.098 54.840 -0.020 0.000 0.778 369 L CB -0.249 41.805 42.059 -0.008 0.000 0.928 369 L HN 0.285 nan 8.230 nan 0.000 0.446 370 N N 0.000 118.674 118.700 -0.043 0.000 0.000 370 N HA 0.000 4.740 4.740 0.000 0.000 0.000 370 N CA 0.000 53.031 53.050 -0.032 0.000 0.000 370 N CB 0.000 38.464 38.487 -0.039 0.000 0.000 370 N HN 0.000 nan 8.380 nan 0.000 0.000