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_C DATA FIRST_RESID 326 DATA SEQUENCE LDPEERYEHQ LRQLNDMGFF DFDRNVAALR RSGGSVQGAL DSLLNG 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 326 L HA 0.000 nan 4.340 nan 0.000 0.249 326 L C 0.000 176.850 176.870 -0.034 0.000 1.165 326 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 326 L CB 0.000 42.019 42.059 -0.066 0.000 0.961 327 D N 2.038 122.401 120.400 -0.063 0.000 2.493 327 D HA 0.312 4.952 4.640 -0.000 0.000 0.235 327 D C -1.740 174.513 176.300 -0.078 0.000 1.117 327 D CA -1.922 52.053 54.000 -0.042 0.000 0.930 327 D CB 1.184 41.959 40.800 -0.042 0.000 1.010 327 D HN 0.135 nan 8.370 nan 0.000 0.514 328 P HA -0.065 nan 4.420 nan 0.000 0.222 328 P C 0.965 178.303 177.300 0.062 0.000 1.153 328 P CA 0.675 63.740 63.100 -0.057 0.000 0.798 328 P CB 0.679 32.416 31.700 0.062 0.000 0.796 329 E N 0.201 120.502 120.200 0.168 0.000 2.058 329 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 329 E C 2.112 178.738 176.600 0.043 0.000 0.997 329 E CA 1.237 57.737 56.400 0.167 0.000 0.801 329 E CB -0.218 29.546 29.700 0.107 0.000 0.746 329 E HN 0.222 nan 8.360 nan 0.000 0.450 330 E N 0.864 121.056 120.200 -0.014 0.000 2.028 330 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 330 E C 2.020 178.558 176.600 -0.103 0.000 0.984 330 E CA 0.946 57.310 56.400 -0.059 0.000 0.800 330 E CB 0.034 29.701 29.700 -0.054 0.000 0.758 330 E HN 0.001 nan 8.360 nan 0.000 0.448 331 R N -0.988 119.407 120.500 -0.175 0.000 2.096 331 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 331 R C 0.785 176.927 176.300 -0.262 0.000 1.127 331 R CA 1.362 57.278 56.100 -0.306 0.000 0.968 331 R CB -0.085 29.889 30.300 -0.543 0.000 0.861 331 R HN 0.340 nan 8.270 nan 0.000 0.440 332 Y N -0.266 120.032 120.300 -0.004 0.000 2.751 332 Y HA 0.139 4.689 4.550 -0.000 0.000 0.289 332 Y C 1.504 177.397 175.900 -0.012 0.000 1.110 332 Y CA -0.642 57.456 58.100 -0.002 0.000 1.251 332 Y CB 0.467 38.921 38.460 -0.009 0.000 1.178 332 Y HN 0.204 nan 8.280 nan 0.000 0.540 333 E N 0.454 120.666 120.200 0.019 0.000 2.023 333 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 333 E C 1.417 177.981 176.600 -0.060 0.000 1.003 333 E CA 1.675 58.024 56.400 -0.086 0.000 0.809 333 E CB 0.045 29.575 29.700 -0.284 0.000 0.755 333 E HN 0.595 nan 8.360 nan 0.000 0.449 334 H N -0.105 119.027 119.070 0.104 0.000 2.423 334 H HA -0.070 4.485 4.556 -0.000 0.000 0.297 334 H C 2.194 177.572 175.328 0.083 0.000 1.075 334 H CA 1.452 57.550 56.048 0.083 0.000 1.342 334 H CB -0.053 29.750 29.762 0.068 0.000 1.395 334 H HN 0.282 nan 8.280 nan 0.000 0.530 335 Q N 0.407 120.320 119.800 0.189 0.000 2.123 335 Q HA 0.016 4.356 4.340 -0.000 0.000 0.199 335 Q C 2.628 178.685 176.000 0.095 0.000 0.966 335 Q CA 0.495 56.363 55.803 0.109 0.000 0.845 335 Q CB -0.116 28.649 28.738 0.045 0.000 0.907 335 Q HN 0.342 nan 8.270 nan 0.000 0.439 336 L N 0.068 121.365 121.223 0.124 0.000 2.083 336 L HA -0.161 4.178 4.340 -0.000 0.000 0.209 336 L C 2.582 179.543 176.870 0.152 0.000 1.083 336 L CA 1.150 56.075 54.840 0.141 0.000 0.752 336 L CB -0.309 41.862 42.059 0.186 0.000 0.899 336 L HN 0.190 nan 8.230 nan 0.000 0.433 337 R N -0.384 120.200 120.500 0.140 0.000 2.073 337 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 337 R C 2.405 178.786 176.300 0.135 0.000 1.134 337 R CA 1.355 57.538 56.100 0.137 0.000 0.952 337 R CB -0.067 30.313 30.300 0.134 0.000 0.850 337 R HN 0.379 nan 8.270 nan 0.000 0.433 338 Q N 0.536 120.411 119.800 0.124 0.000 2.045 338 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 338 Q C 2.335 178.411 176.000 0.127 0.000 0.991 338 Q CA 1.601 57.468 55.803 0.108 0.000 0.851 338 Q CB -0.328 28.462 28.738 0.087 0.000 0.911 338 Q HN 0.412 nan 8.270 nan 0.000 0.418 339 L N 0.871 122.177 121.223 0.139 0.000 2.012 339 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 339 L C 2.220 179.225 176.870 0.225 0.000 1.073 339 L CA 1.058 56.019 54.840 0.202 0.000 0.748 339 L CB -0.533 41.608 42.059 0.136 0.000 0.891 339 L HN 0.290 nan 8.230 nan 0.000 0.431 340 N N -0.180 118.648 118.700 0.214 0.000 2.188 340 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 340 N C 1.237 176.900 175.510 0.255 0.000 1.018 340 N CA 1.350 54.575 53.050 0.291 0.000 0.858 340 N CB -0.152 38.533 38.487 0.330 0.000 0.989 340 N HN 0.339 nan 8.380 nan 0.000 0.426 341 D N 0.676 121.178 120.400 0.169 0.000 2.309 341 D HA -0.051 4.589 4.640 -0.000 0.000 0.212 341 D C 1.375 177.707 176.300 0.054 0.000 0.968 341 D CA 0.792 54.864 54.000 0.119 0.000 0.882 341 D CB -0.012 40.844 40.800 0.094 0.000 0.918 341 D HN 0.341 nan 8.370 nan 0.000 0.503 342 M N -1.321 118.288 119.600 0.016 0.000 2.431 342 M HA 0.223 4.703 4.480 -0.000 0.000 0.237 342 M C 0.997 177.041 176.300 -0.427 0.000 1.130 342 M CA 0.206 55.451 55.300 -0.093 0.000 1.002 342 M CB 1.098 33.732 32.600 0.056 0.000 1.524 342 M HN 0.056 nan 8.290 nan 0.000 0.482 343 G N 0.798 109.302 108.800 -0.493 0.000 2.159 343 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.227 343 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.227 343 G C -0.177 173.824 174.900 -1.499 0.000 0.986 343 G CA -0.608 43.882 45.100 -1.016 0.000 0.651 343 G HN 0.435 nan 8.290 nan 0.000 0.523 344 F N 0.933 120.514 119.950 -0.615 0.000 2.334 344 F HA 0.594 5.121 4.527 -0.000 0.000 0.365 344 F C 1.205 176.872 175.800 -0.222 0.000 1.124 344 F CA -0.849 56.912 58.000 -0.400 0.000 1.166 344 F CB 0.411 39.306 39.000 -0.175 0.000 1.355 344 F HN 0.041 nan 8.300 nan 0.000 0.532 345 F N -0.933 119.118 119.950 0.168 0.000 2.678 345 F HA 0.021 4.548 4.527 -0.000 0.000 0.291 345 F C 1.332 177.222 175.800 0.150 0.000 1.123 345 F CA -0.498 57.579 58.000 0.129 0.000 1.395 345 F CB 0.258 39.302 39.000 0.074 0.000 1.121 345 F HN 0.257 nan 8.300 nan 0.000 0.592 346 D N 1.447 122.020 120.400 0.287 0.000 2.363 346 D HA -0.114 4.525 4.640 -0.000 0.000 0.263 346 D C 0.841 177.273 176.300 0.221 0.000 1.258 346 D CA 0.138 54.273 54.000 0.226 0.000 0.907 346 D CB 0.491 41.381 40.800 0.150 0.000 1.107 346 D HN 0.133 nan 8.370 nan 0.000 0.495 347 F N 4.518 124.530 119.950 0.102 0.000 2.075 347 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 347 F C 1.701 177.538 175.800 0.062 0.000 1.113 347 F CA 1.454 59.503 58.000 0.082 0.000 1.218 347 F CB 0.151 39.193 39.000 0.070 0.000 0.984 347 F HN 0.356 nan 8.300 nan 0.000 0.472 348 D N 0.078 120.522 120.400 0.074 0.000 2.123 348 D HA -0.172 4.467 4.640 -0.000 0.000 0.196 348 D C 2.430 178.668 176.300 -0.102 0.000 0.992 348 D CA 1.340 55.313 54.000 -0.046 0.000 0.833 348 D CB -0.384 40.462 40.800 0.077 0.000 0.954 348 D HN 0.362 nan 8.370 nan 0.000 0.455 349 R N 0.340 120.813 120.500 -0.045 0.000 2.075 349 R HA -0.042 4.297 4.340 -0.000 0.000 0.232 349 R C 2.014 178.243 176.300 -0.118 0.000 1.126 349 R CA 0.732 56.794 56.100 -0.063 0.000 0.963 349 R CB -0.051 30.235 30.300 -0.022 0.000 0.858 349 R HN 0.121 nan 8.270 nan 0.000 0.435 350 N N 0.190 118.817 118.700 -0.122 0.000 2.120 350 N HA -0.127 4.612 4.740 -0.000 0.000 0.188 350 N C 1.828 177.205 175.510 -0.220 0.000 1.024 350 N CA 1.101 54.059 53.050 -0.153 0.000 0.852 350 N CB -0.346 38.096 38.487 -0.075 0.000 1.003 350 N HN -0.001 nan 8.380 nan 0.000 0.424 351 V N 1.493 121.220 119.914 -0.311 0.000 2.307 351 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 351 V C 2.401 178.393 176.094 -0.171 0.000 1.045 351 V CA 1.684 63.819 62.300 -0.274 0.000 1.024 351 V CB -1.005 30.546 31.823 -0.454 0.000 0.651 351 V HN 0.288 nan 8.190 nan 0.000 0.449 352 A N 0.193 122.920 122.820 -0.155 0.000 1.892 352 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 352 A C 2.428 179.939 177.584 -0.121 0.000 1.188 352 A CA 2.490 54.464 52.037 -0.106 0.000 0.631 352 A CB -0.908 18.041 19.000 -0.085 0.000 0.822 352 A HN 0.591 nan 8.150 nan 0.000 0.447 353 A N -0.648 122.080 122.820 -0.152 0.000 1.902 353 A HA -0.001 4.318 4.320 -0.000 0.000 0.217 353 A C 2.174 179.636 177.584 -0.203 0.000 1.181 353 A CA 1.483 53.419 52.037 -0.169 0.000 0.623 353 A CB -0.572 18.310 19.000 -0.196 0.000 0.818 353 A HN 0.471 nan 8.150 nan 0.000 0.443 354 L N -1.041 120.019 121.223 -0.272 0.000 2.141 354 L HA -0.147 4.192 4.340 -0.000 0.000 0.209 354 L C 2.826 179.457 176.870 -0.398 0.000 1.094 354 L CA 1.045 55.626 54.840 -0.432 0.000 0.763 354 L CB -0.360 41.267 42.059 -0.721 0.000 0.908 354 L HN 0.350 nan 8.230 nan 0.000 0.437 355 R N -0.265 120.107 120.500 -0.213 0.000 2.092 355 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 355 R C 2.362 178.625 176.300 -0.062 0.000 1.119 355 R CA 1.096 57.162 56.100 -0.058 0.000 0.970 355 R CB -0.227 30.078 30.300 0.008 0.000 0.864 355 R HN 0.348 nan 8.270 nan 0.000 0.440 356 R N 0.278 120.727 120.500 -0.086 0.000 2.115 356 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 356 R C 2.192 178.446 176.300 -0.077 0.000 1.111 356 R CA 1.590 57.648 56.100 -0.070 0.000 0.976 356 R CB -0.032 30.223 30.300 -0.075 0.000 0.870 356 R HN 0.215 nan 8.270 nan 0.000 0.445 357 S N -1.024 114.609 115.700 -0.112 0.000 2.575 357 S HA 0.134 4.604 4.470 -0.000 0.000 0.215 357 S C 1.323 175.867 174.600 -0.094 0.000 0.966 357 S CA 0.266 58.402 58.200 -0.106 0.000 0.911 357 S CB 0.824 63.943 63.200 -0.136 0.000 0.780 357 S HN 0.452 nan 8.310 nan 0.000 0.514 358 G N 0.750 109.499 108.800 -0.086 0.000 2.153 358 G HA2 0.057 4.017 3.960 -0.000 0.000 0.252 358 G HA3 0.057 4.017 3.960 -0.000 0.000 0.252 358 G C 1.042 175.913 174.900 -0.047 0.000 0.994 358 G CA 0.283 45.362 45.100 -0.034 0.000 0.698 358 G HN 1.889 nan 8.290 nan 0.000 0.521 359 G N -1.730 106.934 108.800 -0.226 0.000 2.141 359 G HA2 0.079 4.039 3.960 -0.000 0.000 0.231 359 G HA3 0.079 4.039 3.960 -0.000 0.000 0.231 359 G C 0.439 175.244 174.900 -0.158 0.000 0.984 359 G CA 1.191 46.108 45.100 -0.306 0.000 0.660 359 G HN 2.142 nan 8.290 nan 0.000 0.525 360 S N -0.303 115.318 115.700 -0.131 0.000 2.474 360 S HA 0.499 4.969 4.470 -0.000 0.000 0.276 360 S C 1.742 176.277 174.600 -0.108 0.000 1.227 360 S CA 0.173 58.321 58.200 -0.086 0.000 1.050 360 S CB 1.429 64.589 63.200 -0.067 0.000 0.939 360 S HN 0.671 nan 8.310 nan 0.000 0.490 361 V N 5.361 125.230 119.914 -0.075 0.000 2.358 361 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 361 V C 2.600 178.649 176.094 -0.075 0.000 1.047 361 V CA 1.928 64.185 62.300 -0.072 0.000 1.035 361 V CB -0.814 30.995 31.823 -0.023 0.000 0.658 361 V HN 0.843 nan 8.190 nan 0.000 0.452 362 Q N 0.396 120.163 119.800 -0.054 0.000 2.061 362 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 362 Q C 2.224 178.180 176.000 -0.072 0.000 0.984 362 Q CA 2.198 57.971 55.803 -0.050 0.000 0.846 362 Q CB -0.923 27.794 28.738 -0.034 0.000 0.902 362 Q HN 0.635 nan 8.270 nan 0.000 0.421 363 G N -0.516 108.236 108.800 -0.080 0.000 2.402 363 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 363 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 363 G C 1.448 176.274 174.900 -0.124 0.000 1.162 363 G CA 0.856 45.901 45.100 -0.090 0.000 0.777 363 G HN 0.490 nan 8.290 nan 0.000 0.539 364 A N 0.741 123.470 122.820 -0.151 0.000 1.883 364 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 364 A C 2.448 179.884 177.584 -0.247 0.000 1.186 364 A CA 1.449 53.367 52.037 -0.198 0.000 0.624 364 A CB -0.553 18.319 19.000 -0.214 0.000 0.822 364 A HN 0.351 nan 8.150 nan 0.000 0.444 365 L N -0.760 120.325 121.223 -0.231 0.000 2.043 365 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 365 L C 2.415 179.149 176.870 -0.225 0.000 1.075 365 L CA 2.003 56.675 54.840 -0.280 0.000 0.752 365 L CB -0.571 41.409 42.059 -0.133 0.000 0.891 365 L HN 0.542 nan 8.230 nan 0.000 0.432 366 D N -0.918 119.395 120.400 -0.144 0.000 2.104 366 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 366 D C 2.252 178.481 176.300 -0.119 0.000 0.994 366 D CA 1.494 55.431 54.000 -0.105 0.000 0.830 366 D CB 0.161 40.914 40.800 -0.078 0.000 0.959 366 D HN 0.092 nan 8.370 nan 0.000 0.452 367 S N -0.713 114.902 115.700 -0.141 0.000 2.356 367 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 367 S C 2.004 176.508 174.600 -0.161 0.000 1.032 367 S CA 0.700 58.820 58.200 -0.135 0.000 1.005 367 S CB -0.291 62.825 63.200 -0.140 0.000 0.867 367 S HN 0.294 nan 8.310 nan 0.000 0.449 368 L N 0.681 121.748 121.223 -0.260 0.000 2.141 368 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 368 L C 2.065 178.812 176.870 -0.204 0.000 1.094 368 L CA 0.932 55.573 54.840 -0.333 0.000 0.763 368 L CB -0.410 41.188 42.059 -0.768 0.000 0.908 368 L HN 0.292 nan 8.230 nan 0.000 0.437 369 L N -1.078 120.048 121.223 -0.161 0.000 2.162 369 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 369 L C 0.391 177.245 176.870 -0.026 0.000 1.086 369 L CA 0.248 55.068 54.840 -0.035 0.000 0.778 369 L CB -0.232 41.823 42.059 -0.007 0.000 0.928 369 L HN 0.255 nan 8.230 nan 0.000 0.446 370 N N 0.127 118.798 118.700 -0.049 0.000 2.509 370 N HA 0.469 5.209 4.740 -0.000 0.000 0.287 370 N C 0.357 175.846 175.510 -0.036 0.000 1.121 370 N CA 0.596 53.625 53.050 -0.036 0.000 0.977 370 N CB 0.931 39.395 38.487 -0.039 0.000 1.167 370 N HN 0.218 nan 8.380 nan 0.000 0.476 371 G N 0.000 108.786 108.800 -0.024 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 45.088 45.100 -0.020 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925