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_I DATA FIRST_RESID 327 DATA SEQUENCE DPEERYEHQL RQLNXXXXFD 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 0.000 176.299 176.300 -0.001 0.000 2.045 327 D CA 0.000 54.014 54.000 0.023 0.000 0.868 327 D CB 0.000 40.834 40.800 0.056 0.000 0.688 328 P HA -0.065 nan 4.420 nan 0.000 0.226 328 P C 1.118 178.496 177.300 0.130 0.000 1.153 328 P CA 0.909 63.988 63.100 -0.036 0.000 0.777 328 P CB 0.267 32.014 31.700 0.078 0.000 0.794 329 E N 0.285 120.645 120.200 0.267 0.000 2.358 329 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 329 E C 1.656 178.335 176.600 0.130 0.000 1.010 329 E CA 0.797 57.362 56.400 0.276 0.000 0.856 329 E CB -0.373 29.444 29.700 0.194 0.000 0.795 329 E HN 0.359 nan 8.360 nan 0.000 0.504 330 E N 1.006 121.243 120.200 0.062 0.000 2.251 330 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 330 E C 2.259 178.855 176.600 -0.008 0.000 0.964 330 E CA -0.145 56.271 56.400 0.027 0.000 0.868 330 E CB 0.248 29.952 29.700 0.007 0.000 0.828 330 E HN 0.103 nan 8.360 nan 0.000 0.481 331 R N -0.201 120.242 120.500 -0.096 0.000 2.055 331 R HA -0.100 4.240 4.340 -0.000 0.000 0.228 331 R C 1.083 177.293 176.300 -0.150 0.000 1.143 331 R CA 1.405 57.368 56.100 -0.228 0.000 0.945 331 R CB -0.178 29.812 30.300 -0.516 0.000 0.841 331 R HN 0.266 nan 8.270 nan 0.000 0.429 332 Y N 0.816 121.156 120.300 0.066 0.000 2.470 332 Y HA 0.095 4.645 4.550 -0.000 0.000 0.284 332 Y C 1.861 177.813 175.900 0.088 0.000 1.188 332 Y CA -0.394 57.742 58.100 0.060 0.000 1.269 332 Y CB 0.123 38.598 38.460 0.025 0.000 1.094 332 Y HN 0.319 nan 8.280 nan 0.000 0.518 333 E N 1.047 121.369 120.200 0.203 0.000 2.181 333 E HA -0.419 3.931 4.350 -0.000 0.000 0.225 333 E C 1.672 178.394 176.600 0.204 0.000 1.073 333 E CA 2.371 58.879 56.400 0.180 0.000 0.916 333 E CB -0.191 29.589 29.700 0.134 0.000 0.793 333 E HN 0.627 nan 8.360 nan 0.000 0.472 334 H N -0.238 118.896 119.070 0.107 0.000 2.395 334 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 334 H C 2.102 177.480 175.328 0.083 0.000 1.070 334 H CA 1.959 58.057 56.048 0.084 0.000 1.356 334 H CB 0.009 29.811 29.762 0.067 0.000 1.401 334 H HN 0.171 nan 8.280 nan 0.000 0.524 335 Q N -0.070 119.710 119.800 -0.033 0.000 2.119 335 Q HA -0.020 4.320 4.340 -0.000 0.000 0.201 335 Q C 2.464 178.415 176.000 -0.081 0.000 0.972 335 Q CA 1.344 57.081 55.803 -0.111 0.000 0.847 335 Q CB -0.102 28.614 28.738 -0.037 0.000 0.903 335 Q HN 0.437 nan 8.270 nan 0.000 0.433 336 L N 0.323 121.560 121.223 0.024 0.000 2.079 336 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 336 L C 2.283 179.183 176.870 0.051 0.000 1.081 336 L CA 1.263 56.144 54.840 0.068 0.000 0.752 336 L CB -0.461 41.702 42.059 0.174 0.000 0.896 336 L HN 0.221 nan 8.230 nan 0.000 0.433 337 R N -0.003 120.507 120.500 0.017 0.000 2.091 337 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 337 R C 2.198 178.494 176.300 -0.007 0.000 1.136 337 R CA 1.481 57.594 56.100 0.021 0.000 0.959 337 R CB -0.517 29.804 30.300 0.036 0.000 0.856 337 R HN 0.584 nan 8.270 nan 0.000 0.437 338 Q N 0.888 120.637 119.800 -0.085 0.000 2.049 338 Q HA -0.037 4.303 4.340 -0.000 0.000 0.198 338 Q C 2.173 178.156 176.000 -0.028 0.000 0.971 338 Q CA 1.000 56.759 55.803 -0.074 0.000 0.833 338 Q CB -0.165 28.493 28.738 -0.134 0.000 0.896 338 Q HN 0.347 nan 8.270 nan 0.000 0.434 339 L N 1.081 122.286 121.223 -0.030 0.000 2.633 339 L HA -0.067 4.273 4.340 -0.000 0.000 0.235 339 L C 0.829 177.700 176.870 0.002 0.000 1.163 339 L CA 0.254 55.074 54.840 -0.033 0.000 0.859 339 L CB -0.658 41.373 42.059 -0.046 0.000 0.973 339 L HN 0.196 nan 8.230 nan 0.000 0.451 346 D N 2.977 123.492 120.400 0.191 0.000 2.349 346 D HA -0.032 4.608 4.640 -0.000 0.000 0.266 346 D C 0.868 177.264 176.300 0.160 0.000 1.293 346 D CA 0.158 54.253 54.000 0.158 0.000 0.926 346 D CB 0.590 41.438 40.800 0.080 0.000 1.090 346 D HN 0.150 nan 8.370 nan 0.000 0.502 347 F N 4.596 124.585 119.950 0.064 0.000 2.091 347 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 347 F C 1.614 177.440 175.800 0.043 0.000 1.103 347 F CA 1.630 59.663 58.000 0.056 0.000 1.228 347 F CB 0.176 39.209 39.000 0.055 0.000 0.984 347 F HN 0.362 nan 8.300 nan 0.000 0.477 348 D N -0.165 120.228 120.400 -0.011 0.000 2.149 348 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 348 D C 2.407 178.628 176.300 -0.132 0.000 0.972 348 D CA 1.064 54.992 54.000 -0.121 0.000 0.835 348 D CB -0.360 40.460 40.800 0.033 0.000 0.966 348 D HN 0.370 nan 8.370 nan 0.000 0.476 349 R N 0.401 120.858 120.500 -0.071 0.000 2.148 349 R HA 0.012 4.352 4.340 -0.000 0.000 0.223 349 R C 1.841 178.072 176.300 -0.114 0.000 1.088 349 R CA 0.711 56.766 56.100 -0.075 0.000 0.985 349 R CB -0.141 30.132 30.300 -0.044 0.000 0.880 349 R HN 0.291 nan 8.270 nan 0.000 0.451 350 N N -0.137 118.481 118.700 -0.137 0.000 2.109 350 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 350 N C 1.683 177.046 175.510 -0.245 0.000 1.034 350 N CA 0.857 53.809 53.050 -0.163 0.000 0.846 350 N CB 0.092 38.516 38.487 -0.106 0.000 1.010 350 N HN -0.083 nan 8.380 nan 0.000 0.425 351 V N 1.362 121.072 119.914 -0.339 0.000 2.490 351 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 351 V C 2.242 178.218 176.094 -0.196 0.000 1.061 351 V CA 1.772 63.890 62.300 -0.305 0.000 1.064 351 V CB -0.786 30.746 31.823 -0.484 0.000 0.670 351 V HN 0.348 nan 8.190 nan 0.000 0.461 352 A N 0.022 122.739 122.820 -0.172 0.000 1.873 352 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 352 A C 2.423 179.934 177.584 -0.122 0.000 1.186 352 A CA 1.839 53.808 52.037 -0.113 0.000 0.616 352 A CB -0.720 18.228 19.000 -0.087 0.000 0.823 352 A HN 0.543 nan 8.150 nan 0.000 0.442 353 A N -0.488 122.245 122.820 -0.145 0.000 1.930 353 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 353 A C 2.126 179.588 177.584 -0.204 0.000 1.175 353 A CA 1.411 53.360 52.037 -0.146 0.000 0.627 353 A CB -0.510 18.409 19.000 -0.135 0.000 0.815 353 A HN 0.456 nan 8.150 nan 0.000 0.443 354 L N -1.463 119.569 121.223 -0.318 0.000 2.179 354 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 354 L C 2.785 179.375 176.870 -0.467 0.000 1.096 354 L CA 0.826 55.336 54.840 -0.549 0.000 0.779 354 L CB -0.318 41.122 42.059 -1.032 0.000 0.922 354 L HN 0.321 nan 8.230 nan 0.000 0.443 355 R N -0.291 120.066 120.500 -0.238 0.000 2.075 355 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 355 R C 2.377 178.651 176.300 -0.043 0.000 1.126 355 R CA 1.121 57.202 56.100 -0.031 0.000 0.963 355 R CB -0.114 30.200 30.300 0.023 0.000 0.858 355 R HN 0.276 nan 8.270 nan 0.000 0.435 356 R N 0.018 120.474 120.500 -0.075 0.000 2.148 356 R HA -0.035 4.305 4.340 -0.000 0.000 0.223 356 R C 1.857 178.122 176.300 -0.058 0.000 1.088 356 R CA 1.493 57.560 56.100 -0.056 0.000 0.985 356 R CB 0.066 30.330 30.300 -0.060 0.000 0.880 356 R HN 0.223 nan 8.270 nan 0.000 0.451 357 S N -1.197 114.450 115.700 -0.088 0.000 2.577 357 S HA 0.156 4.626 4.470 -0.000 0.000 0.219 357 S C 1.209 175.775 174.600 -0.057 0.000 0.962 357 S CA 0.217 58.371 58.200 -0.077 0.000 0.921 357 S CB 0.916 64.054 63.200 -0.102 0.000 0.789 357 S HN 0.422 nan 8.310 nan 0.000 0.497 358 G N 0.779 109.556 108.800 -0.038 0.000 2.168 358 G HA2 0.022 3.982 3.960 -0.000 0.000 0.257 358 G HA3 0.022 3.982 3.960 -0.000 0.000 0.257 358 G C 1.084 176.010 174.900 0.043 0.000 0.997 358 G CA 0.379 45.488 45.100 0.016 0.000 0.708 358 G HN 1.880 nan 8.290 nan 0.000 0.520 359 G N -1.753 107.009 108.800 -0.062 0.000 2.194 359 G HA2 0.031 3.991 3.960 -0.000 0.000 0.236 359 G HA3 0.031 3.991 3.960 -0.000 0.000 0.236 359 G C 0.614 175.472 174.900 -0.070 0.000 0.987 359 G CA 1.222 46.281 45.100 -0.068 0.000 0.635 359 G HN 2.146 nan 8.290 nan 0.000 0.520 360 S N 0.320 115.982 115.700 -0.064 0.000 2.516 360 S HA 0.391 4.861 4.470 -0.000 0.000 0.282 360 S C 1.919 176.470 174.600 -0.082 0.000 1.286 360 S CA 0.294 58.465 58.200 -0.047 0.000 1.066 360 S CB 1.091 64.270 63.200 -0.036 0.000 0.884 360 S HN 1.037 nan 8.310 nan 0.000 0.491 361 V N 5.340 125.217 119.914 -0.062 0.000 2.407 361 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 361 V C 2.581 178.634 176.094 -0.068 0.000 1.041 361 V CA 1.561 63.813 62.300 -0.081 0.000 1.040 361 V CB -1.271 30.508 31.823 -0.074 0.000 0.671 361 V HN 0.944 nan 8.190 nan 0.000 0.455 362 Q N 0.981 120.753 119.800 -0.046 0.000 2.135 362 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 362 Q C 2.201 178.173 176.000 -0.046 0.000 0.981 362 Q CA 2.102 57.882 55.803 -0.039 0.000 0.856 362 Q CB -0.400 28.323 28.738 -0.024 0.000 0.902 362 Q HN 0.695 nan 8.270 nan 0.000 0.425 363 G N 0.226 108.995 108.800 -0.052 0.000 2.414 363 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 363 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 363 G C 1.461 176.317 174.900 -0.073 0.000 1.188 363 G CA 0.866 45.932 45.100 -0.058 0.000 0.783 363 G HN 0.481 nan 8.290 nan 0.000 0.537 364 A N 0.244 123.006 122.820 -0.097 0.000 1.940 364 A HA 0.045 4.365 4.320 -0.000 0.000 0.219 364 A C 2.370 179.896 177.584 -0.097 0.000 1.176 364 A CA 1.572 53.539 52.037 -0.117 0.000 0.631 364 A CB -0.409 18.494 19.000 -0.161 0.000 0.814 364 A HN 0.396 nan 8.150 nan 0.000 0.446 365 L N -1.282 119.891 121.223 -0.085 0.000 2.418 365 L HA 0.004 4.344 4.340 -0.000 0.000 0.218 365 L C 1.693 178.524 176.870 -0.065 0.000 1.125 365 L CA 1.390 56.184 54.840 -0.077 0.000 0.835 365 L CB 0.003 42.019 42.059 -0.072 0.000 0.953 365 L HN 0.401 nan 8.230 nan 0.000 0.454 366 D N -1.678 118.688 120.400 -0.057 0.000 2.271 366 D HA -0.131 4.509 4.640 -0.000 0.000 0.206 366 D C 2.350 178.621 176.300 -0.048 0.000 0.967 366 D CA 0.974 54.946 54.000 -0.047 0.000 0.867 366 D CB 0.284 41.060 40.800 -0.039 0.000 0.960 366 D HN 0.365 nan 8.370 nan 0.000 0.509 367 S N -0.197 115.470 115.700 -0.054 0.000 2.382 367 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 367 S C 1.959 176.526 174.600 -0.056 0.000 1.027 367 S CA 0.679 58.847 58.200 -0.053 0.000 0.991 367 S CB -0.637 62.527 63.200 -0.059 0.000 0.823 367 S HN 0.314 nan 8.310 nan 0.000 0.469 368 L N 0.070 121.254 121.223 -0.065 0.000 2.551 368 L HA 0.202 4.542 4.340 -0.000 0.000 0.228 368 L C 0.864 177.696 176.870 -0.064 0.000 1.153 368 L CA 0.444 55.242 54.840 -0.070 0.000 0.851 368 L CB -0.290 41.718 42.059 -0.085 0.000 0.959 368 L HN 0.347 nan 8.230 nan 0.000 0.451 369 L N -2.593 118.597 121.223 -0.055 0.000 3.184 369 L HA 0.343 4.683 4.340 -0.000 0.000 0.283 369 L C 0.166 177.013 176.870 -0.038 0.000 1.218 369 L CA 0.029 54.840 54.840 -0.047 0.000 1.028 369 L CB -0.130 41.902 42.059 -0.046 0.000 1.400 369 L HN 0.065 nan 8.230 nan 0.000 0.591 370 N N 0.000 118.677 118.700 -0.038 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 -0.031 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