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_G 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 0.000 176.848 176.870 -0.037 0.000 1.165 326 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 326 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 327 D N -1.448 118.925 120.400 -0.046 0.000 2.400 327 D HA 0.060 4.700 4.640 -0.000 0.000 0.119 327 D C -2.418 173.879 176.300 -0.006 0.000 0.910 327 D CA -0.300 53.694 54.000 -0.010 0.000 1.313 327 D CB 1.077 41.876 40.800 -0.000 0.000 3.823 327 D HN -0.238 nan 8.370 nan 0.000 0.714 328 P HA -0.118 nan 4.420 nan 0.000 0.215 328 P C 0.994 178.409 177.300 0.192 0.000 1.153 328 P CA 1.328 64.504 63.100 0.127 0.000 0.853 328 P CB 0.457 32.327 31.700 0.283 0.000 0.788 329 E N -0.455 119.892 120.200 0.245 0.000 2.110 329 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 329 E C 2.012 178.669 176.600 0.095 0.000 0.988 329 E CA 1.183 57.709 56.400 0.209 0.000 0.804 329 E CB -0.557 29.195 29.700 0.086 0.000 0.745 329 E HN 0.247 nan 8.360 nan 0.000 0.458 330 E N 0.046 120.265 120.200 0.032 0.000 2.076 330 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 330 E C 1.897 178.462 176.600 -0.058 0.000 0.979 330 E CA 0.688 57.084 56.400 -0.006 0.000 0.807 330 E CB -0.014 29.676 29.700 -0.016 0.000 0.761 330 E HN 0.058 nan 8.360 nan 0.000 0.454 331 R N -0.580 119.828 120.500 -0.153 0.000 2.075 331 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 331 R C 0.749 176.822 176.300 -0.379 0.000 1.126 331 R CA 1.137 57.034 56.100 -0.338 0.000 0.963 331 R CB -0.079 29.865 30.300 -0.594 0.000 0.858 331 R HN 0.300 nan 8.270 nan 0.000 0.435 332 Y N 0.425 120.691 120.300 -0.058 0.000 2.683 332 Y HA 0.149 4.699 4.550 0.000 0.000 0.297 332 Y C 1.670 177.492 175.900 -0.130 0.000 1.147 332 Y CA -0.525 57.495 58.100 -0.135 0.000 1.274 332 Y CB 0.364 38.771 38.460 -0.088 0.000 1.143 332 Y HN 0.223 nan 8.280 nan 0.000 0.527 333 E N 1.203 121.414 120.200 0.017 0.000 2.021 333 E HA -0.305 4.045 4.350 -0.000 0.000 0.200 333 E C 2.062 178.698 176.600 0.059 0.000 1.015 333 E CA 2.073 58.507 56.400 0.056 0.000 0.824 333 E CB -0.274 29.464 29.700 0.062 0.000 0.762 333 E HN 0.772 nan 8.360 nan 0.000 0.454 334 H N -0.381 118.745 119.070 0.093 0.000 2.422 334 H HA -0.137 4.419 4.556 -0.000 0.000 0.298 334 H C 1.840 177.218 175.328 0.082 0.000 1.098 334 H CA 1.497 57.591 56.048 0.077 0.000 1.315 334 H CB -0.156 29.641 29.762 0.058 0.000 1.382 334 H HN 0.210 nan 8.280 nan 0.000 0.523 335 Q N 1.047 120.774 119.800 -0.122 0.000 2.049 335 Q HA 0.080 4.420 4.340 -0.000 0.000 0.198 335 Q C 2.932 178.953 176.000 0.034 0.000 0.971 335 Q CA 1.107 56.907 55.803 -0.005 0.000 0.833 335 Q CB -0.167 28.518 28.738 -0.088 0.000 0.896 335 Q HN 0.372 nan 8.270 nan 0.000 0.434 336 L N 0.345 121.602 121.223 0.056 0.000 2.043 336 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 336 L C 2.656 179.604 176.870 0.130 0.000 1.075 336 L CA 1.351 56.257 54.840 0.109 0.000 0.752 336 L CB -0.386 41.782 42.059 0.182 0.000 0.891 336 L HN 0.233 nan 8.230 nan 0.000 0.432 337 R N -0.130 120.445 120.500 0.124 0.000 2.073 337 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 337 R C 2.283 178.659 176.300 0.127 0.000 1.134 337 R CA 1.704 57.881 56.100 0.128 0.000 0.952 337 R CB -0.195 30.177 30.300 0.121 0.000 0.850 337 R HN 0.510 nan 8.270 nan 0.000 0.433 338 Q N 0.175 120.044 119.800 0.115 0.000 2.050 338 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 338 Q C 2.336 178.397 176.000 0.103 0.000 0.980 338 Q CA 1.481 57.343 55.803 0.099 0.000 0.840 338 Q CB -0.113 28.676 28.738 0.086 0.000 0.898 338 Q HN 0.348 nan 8.270 nan 0.000 0.424 339 L N 0.749 122.026 121.223 0.090 0.000 1.989 339 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 339 L C 2.156 179.160 176.870 0.222 0.000 1.071 339 L CA 1.046 55.955 54.840 0.114 0.000 0.749 339 L CB -0.607 41.479 42.059 0.045 0.000 0.890 339 L HN 0.336 nan 8.230 nan 0.000 0.431 340 N N -0.051 118.780 118.700 0.219 0.000 2.223 340 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 340 N C 0.944 176.613 175.510 0.265 0.000 1.016 340 N CA 1.339 54.569 53.050 0.300 0.000 0.863 340 N CB -0.109 38.562 38.487 0.307 0.000 0.983 340 N HN 0.377 nan 8.380 nan 0.000 0.429 341 D N 0.063 120.576 120.400 0.187 0.000 2.340 341 D HA 0.073 4.712 4.640 -0.000 0.000 0.220 341 D C 1.075 177.443 176.300 0.114 0.000 1.039 341 D CA 0.339 54.429 54.000 0.151 0.000 0.866 341 D CB 0.120 40.991 40.800 0.118 0.000 0.913 341 D HN 0.289 nan 8.370 nan 0.000 0.523 342 M N -1.019 118.658 119.600 0.127 0.000 2.419 342 M HA 0.217 4.697 4.480 -0.000 0.000 0.252 342 M C 1.027 177.286 176.300 -0.070 0.000 1.143 342 M CA 0.019 55.390 55.300 0.119 0.000 0.985 342 M CB 1.097 33.854 32.600 0.261 0.000 1.489 342 M HN 0.071 nan 8.290 nan 0.000 0.484 343 G N 0.461 109.102 108.800 -0.265 0.000 2.176 343 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 343 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 343 G C -0.047 174.054 174.900 -1.332 0.000 0.979 343 G CA -0.462 44.080 45.100 -0.930 0.000 0.641 343 G HN 0.419 nan 8.290 nan 0.000 0.530 344 F N 1.767 121.418 119.950 -0.499 0.000 2.652 344 F HA 0.506 5.033 4.527 -0.000 0.000 0.352 344 F C 1.448 177.182 175.800 -0.110 0.000 1.259 344 F CA -0.722 57.100 58.000 -0.297 0.000 1.249 344 F CB -0.521 38.397 39.000 -0.136 0.000 1.628 344 F HN 0.137 nan 8.300 nan 0.000 0.654 345 F N -0.845 119.156 119.950 0.086 0.000 2.604 345 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 345 F C 1.354 177.227 175.800 0.122 0.000 1.131 345 F CA -0.202 57.852 58.000 0.089 0.000 1.457 345 F CB 0.079 39.101 39.000 0.037 0.000 1.095 345 F HN 0.171 nan 8.300 nan 0.000 0.574 346 D N 0.703 121.266 120.400 0.272 0.000 2.365 346 D HA -0.046 4.594 4.640 -0.000 0.000 0.237 346 D C 0.782 177.203 176.300 0.203 0.000 1.190 346 D CA -0.260 53.869 54.000 0.215 0.000 0.867 346 D CB 0.355 41.242 40.800 0.144 0.000 1.050 346 D HN 0.097 nan 8.370 nan 0.000 0.491 347 F N 4.148 124.154 119.950 0.094 0.000 2.046 347 F HA -0.215 4.312 4.527 -0.000 0.000 0.297 347 F C 1.593 177.423 175.800 0.049 0.000 1.123 347 F CA 1.605 59.649 58.000 0.072 0.000 1.199 347 F CB 0.086 39.124 39.000 0.063 0.000 0.972 347 F HN 0.329 nan 8.300 nan 0.000 0.474 348 D N 0.106 120.492 120.400 -0.024 0.000 2.104 348 D HA -0.176 4.463 4.640 -0.000 0.000 0.194 348 D C 2.491 178.694 176.300 -0.161 0.000 0.994 348 D CA 1.306 55.221 54.000 -0.143 0.000 0.830 348 D CB -0.394 40.421 40.800 0.025 0.000 0.959 348 D HN 0.336 nan 8.370 nan 0.000 0.452 349 R N 0.388 120.848 120.500 -0.068 0.000 2.080 349 R HA -0.124 4.216 4.340 -0.000 0.000 0.236 349 R C 2.061 178.286 176.300 -0.124 0.000 1.137 349 R CA 1.185 57.248 56.100 -0.062 0.000 0.943 349 R CB -0.162 30.143 30.300 0.008 0.000 0.846 349 R HN 0.170 nan 8.270 nan 0.000 0.431 350 N N 0.153 118.775 118.700 -0.131 0.000 2.036 350 N HA -0.159 4.581 4.740 -0.000 0.000 0.195 350 N C 1.898 177.220 175.510 -0.313 0.000 1.037 350 N CA 1.457 54.396 53.050 -0.184 0.000 0.855 350 N CB -0.622 37.805 38.487 -0.100 0.000 1.033 350 N HN 0.029 nan 8.380 nan 0.000 0.423 351 V N 1.628 121.283 119.914 -0.433 0.000 2.295 351 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 351 V C 2.477 178.376 176.094 -0.325 0.000 1.049 351 V CA 1.790 63.823 62.300 -0.446 0.000 1.024 351 V CB -1.154 30.356 31.823 -0.522 0.000 0.648 351 V HN 0.324 nan 8.190 nan 0.000 0.447 352 A N 0.280 122.954 122.820 -0.244 0.000 1.873 352 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 352 A C 2.451 179.933 177.584 -0.171 0.000 1.193 352 A CA 2.651 54.591 52.037 -0.162 0.000 0.629 352 A CB -0.990 17.939 19.000 -0.118 0.000 0.826 352 A HN 0.612 nan 8.150 nan 0.000 0.447 353 A N -0.674 122.031 122.820 -0.192 0.000 1.902 353 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 353 A C 2.213 179.658 177.584 -0.232 0.000 1.181 353 A CA 1.556 53.480 52.037 -0.187 0.000 0.623 353 A CB -0.600 18.285 19.000 -0.192 0.000 0.818 353 A HN 0.478 nan 8.150 nan 0.000 0.443 354 L N -1.175 119.840 121.223 -0.346 0.000 2.093 354 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 354 L C 2.867 179.493 176.870 -0.407 0.000 1.085 354 L CA 1.157 55.708 54.840 -0.481 0.000 0.755 354 L CB -0.388 41.141 42.059 -0.884 0.000 0.904 354 L HN 0.349 nan 8.230 nan 0.000 0.435 355 R N -0.248 120.057 120.500 -0.324 0.000 2.096 355 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 355 R C 2.390 178.648 176.300 -0.069 0.000 1.127 355 R CA 1.297 57.334 56.100 -0.105 0.000 0.968 355 R CB -0.219 30.056 30.300 -0.041 0.000 0.861 355 R HN 0.337 nan 8.270 nan 0.000 0.440 356 R N 0.045 120.486 120.500 -0.099 0.000 2.115 356 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 356 R C 2.142 178.402 176.300 -0.066 0.000 1.100 356 R CA 1.553 57.611 56.100 -0.070 0.000 0.980 356 R CB 0.019 30.274 30.300 -0.076 0.000 0.875 356 R HN 0.192 nan 8.270 nan 0.000 0.445 357 S N -0.952 114.693 115.700 -0.092 0.000 2.575 357 S HA 0.142 4.612 4.470 -0.000 0.000 0.215 357 S C 1.205 175.777 174.600 -0.048 0.000 0.966 357 S CA 0.213 58.368 58.200 -0.075 0.000 0.911 357 S CB 0.818 63.958 63.200 -0.100 0.000 0.780 357 S HN 0.442 nan 8.310 nan 0.000 0.514 358 G N 0.462 109.243 108.800 -0.032 0.000 2.198 358 G HA2 0.068 4.028 3.960 -0.000 0.000 0.260 358 G HA3 0.068 4.028 3.960 -0.000 0.000 0.260 358 G C 1.084 176.020 174.900 0.061 0.000 1.025 358 G CA 0.402 45.516 45.100 0.024 0.000 0.769 358 G HN 1.856 nan 8.290 nan 0.000 0.507 359 G N -1.712 107.095 108.800 0.012 0.000 2.232 359 G HA2 0.034 3.994 3.960 -0.000 0.000 0.226 359 G HA3 0.034 3.994 3.960 -0.000 0.000 0.226 359 G C 0.712 175.610 174.900 -0.003 0.000 0.996 359 G CA 1.186 46.319 45.100 0.055 0.000 0.626 359 G HN 2.184 nan 8.290 nan 0.000 0.509 360 S N 0.756 116.445 115.700 -0.019 0.000 2.481 360 S HA 0.395 4.865 4.470 -0.000 0.000 0.282 360 S C 1.920 176.487 174.600 -0.054 0.000 1.243 360 S CA 0.363 58.553 58.200 -0.016 0.000 1.078 360 S CB 1.014 64.202 63.200 -0.021 0.000 0.916 360 S HN 0.815 nan 8.310 nan 0.000 0.495 361 V N 5.826 125.723 119.914 -0.028 0.000 2.287 361 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 361 V C 2.657 178.701 176.094 -0.084 0.000 1.053 361 V CA 2.410 64.674 62.300 -0.060 0.000 1.027 361 V CB -1.136 30.680 31.823 -0.012 0.000 0.646 361 V HN 0.996 nan 8.190 nan 0.000 0.447 362 Q N 0.476 120.245 119.800 -0.052 0.000 2.096 362 Q HA -0.233 4.107 4.340 -0.000 0.000 0.208 362 Q C 2.170 178.123 176.000 -0.078 0.000 0.993 362 Q CA 2.709 58.478 55.803 -0.056 0.000 0.862 362 Q CB -0.718 28.001 28.738 -0.032 0.000 0.915 362 Q HN 0.616 nan 8.270 nan 0.000 0.416 363 G N -0.329 108.426 108.800 -0.075 0.000 2.402 363 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 363 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 363 G C 1.470 176.298 174.900 -0.119 0.000 1.162 363 G CA 0.774 45.825 45.100 -0.083 0.000 0.777 363 G HN 0.539 nan 8.290 nan 0.000 0.539 364 A N 0.459 123.189 122.820 -0.150 0.000 1.930 364 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 364 A C 2.376 179.806 177.584 -0.256 0.000 1.175 364 A CA 1.047 52.966 52.037 -0.197 0.000 0.627 364 A CB -0.428 18.435 19.000 -0.227 0.000 0.815 364 A HN 0.342 nan 8.150 nan 0.000 0.443 365 L N -0.447 120.609 121.223 -0.278 0.000 1.978 365 L HA -0.302 4.038 4.340 -0.000 0.000 0.218 365 L C 2.466 179.179 176.870 -0.261 0.000 1.075 365 L CA 2.504 57.124 54.840 -0.366 0.000 0.767 365 L CB -0.570 41.336 42.059 -0.255 0.000 0.890 365 L HN 0.572 nan 8.230 nan 0.000 0.434 366 D N -1.032 119.272 120.400 -0.160 0.000 2.104 366 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 366 D C 2.198 178.438 176.300 -0.099 0.000 0.994 366 D CA 1.709 55.647 54.000 -0.104 0.000 0.830 366 D CB 0.115 40.870 40.800 -0.076 0.000 0.959 366 D HN 0.136 nan 8.370 nan 0.000 0.452 367 S N -0.786 114.846 115.700 -0.113 0.000 2.365 367 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 367 S C 1.991 176.535 174.600 -0.094 0.000 1.039 367 S CA 0.873 59.015 58.200 -0.097 0.000 1.033 367 S CB -0.348 62.786 63.200 -0.110 0.000 0.887 367 S HN 0.307 nan 8.310 nan 0.000 0.447 368 L N 0.728 121.860 121.223 -0.152 0.000 2.201 368 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 368 L C 1.687 178.558 176.870 0.002 0.000 1.105 368 L CA 0.760 55.531 54.840 -0.115 0.000 0.775 368 L CB -0.351 41.512 42.059 -0.326 0.000 0.913 368 L HN 0.279 nan 8.230 nan 0.000 0.440 369 L N -0.023 121.185 121.223 -0.026 0.000 2.599 369 L HA 0.026 4.366 4.340 -0.000 0.000 0.230 369 L C 1.076 177.959 176.870 0.022 0.000 1.141 369 L CA 0.307 55.174 54.840 0.044 0.000 0.877 369 L CB -0.202 41.877 42.059 0.034 0.000 1.009 369 L HN 0.453 nan 8.230 nan 0.000 0.447 370 N N -1.031 117.669 118.700 0.000 0.000 2.067 370 N HA 0.150 4.890 4.740 -0.000 0.000 0.227 370 N C 0.813 176.321 175.510 -0.004 0.000 1.348 370 N CA 0.654 53.703 53.050 -0.001 0.000 0.879 370 N CB 1.329 39.811 38.487 -0.009 0.000 1.109 370 N HN 0.165 nan 8.380 nan 0.000 0.501 371 G N 0.000 108.795 108.800 -0.009 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 45.092 45.100 -0.013 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925