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_M DATA FIRST_RESID 327 DATA SEQUENCE DPEERYEHQL RQLNDMGFFD FDRNVAALRR SGGSVQGALD SLLNG 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 0.000 176.301 176.300 0.002 0.000 2.045 327 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 327 D CB 0.000 40.805 40.800 0.009 0.000 0.688 328 P HA -0.093 nan 4.420 nan 0.000 0.215 328 P C 0.866 178.275 177.300 0.182 0.000 1.153 328 P CA 1.241 64.411 63.100 0.116 0.000 0.853 328 P CB 0.509 32.360 31.700 0.252 0.000 0.788 329 E N -0.490 119.862 120.200 0.253 0.000 2.110 329 E HA -0.194 4.156 4.350 0.001 0.000 0.193 329 E C 1.992 178.659 176.600 0.112 0.000 0.988 329 E CA 1.156 57.694 56.400 0.229 0.000 0.804 329 E CB -0.511 29.260 29.700 0.119 0.000 0.745 329 E HN 0.251 nan 8.360 nan 0.000 0.458 330 E N 0.031 120.260 120.200 0.049 0.000 2.076 330 E HA -0.034 4.317 4.350 0.001 0.000 0.190 330 E C 1.894 178.475 176.600 -0.031 0.000 0.979 330 E CA 0.679 57.087 56.400 0.013 0.000 0.807 330 E CB -0.010 29.689 29.700 -0.001 0.000 0.761 330 E HN 0.055 nan 8.360 nan 0.000 0.454 331 R N -0.561 119.864 120.500 -0.125 0.000 2.075 331 R HA -0.081 4.260 4.340 0.001 0.000 0.232 331 R C 0.753 176.852 176.300 -0.335 0.000 1.126 331 R CA 1.162 57.082 56.100 -0.299 0.000 0.963 331 R CB -0.084 29.882 30.300 -0.556 0.000 0.858 331 R HN 0.298 nan 8.270 nan 0.000 0.435 332 Y N 0.384 120.670 120.300 -0.022 0.000 2.683 332 Y HA 0.154 4.704 4.550 0.001 0.000 0.297 332 Y C 1.667 177.502 175.900 -0.109 0.000 1.147 332 Y CA -0.496 57.541 58.100 -0.105 0.000 1.274 332 Y CB 0.354 38.758 38.460 -0.094 0.000 1.143 332 Y HN 0.223 nan 8.280 nan 0.000 0.527 333 E N 1.134 121.371 120.200 0.062 0.000 2.033 333 E HA -0.296 4.055 4.350 0.001 0.000 0.199 333 E C 2.044 178.691 176.600 0.078 0.000 1.011 333 E CA 2.047 58.501 56.400 0.090 0.000 0.815 333 E CB -0.198 29.563 29.700 0.101 0.000 0.755 333 E HN 0.748 nan 8.360 nan 0.000 0.451 334 H N -0.377 118.749 119.070 0.093 0.000 2.421 334 H HA -0.087 4.470 4.556 0.002 0.000 0.298 334 H C 1.824 177.202 175.328 0.082 0.000 1.087 334 H CA 1.401 57.495 56.048 0.077 0.000 1.330 334 H CB -0.186 29.611 29.762 0.058 0.000 1.388 334 H HN 0.198 nan 8.280 nan 0.000 0.526 335 Q N 1.059 120.639 119.800 -0.367 0.000 2.046 335 Q HA 0.059 4.399 4.340 0.001 0.000 0.200 335 Q C 2.925 178.902 176.000 -0.037 0.000 0.975 335 Q CA 1.199 56.900 55.803 -0.170 0.000 0.836 335 Q CB -0.190 28.414 28.738 -0.223 0.000 0.896 335 Q HN 0.365 nan 8.270 nan 0.000 0.428 336 L N 0.291 121.519 121.223 0.008 0.000 2.043 336 L HA -0.263 4.078 4.340 0.001 0.000 0.212 336 L C 2.653 179.588 176.870 0.109 0.000 1.075 336 L CA 1.337 56.226 54.840 0.082 0.000 0.752 336 L CB -0.385 41.772 42.059 0.164 0.000 0.891 336 L HN 0.238 nan 8.230 nan 0.000 0.432 337 R N -0.124 120.439 120.500 0.105 0.000 2.073 337 R HA -0.195 4.145 4.340 0.001 0.000 0.234 337 R C 2.297 178.666 176.300 0.116 0.000 1.134 337 R CA 1.832 58.002 56.100 0.117 0.000 0.952 337 R CB -0.247 30.122 30.300 0.115 0.000 0.850 337 R HN 0.500 nan 8.270 nan 0.000 0.433 338 Q N 0.224 120.083 119.800 0.100 0.000 2.045 338 Q HA -0.194 4.147 4.340 0.001 0.000 0.206 338 Q C 2.352 178.410 176.000 0.097 0.000 0.991 338 Q CA 1.786 57.643 55.803 0.090 0.000 0.851 338 Q CB -0.208 28.575 28.738 0.074 0.000 0.911 338 Q HN 0.363 nan 8.270 nan 0.000 0.418 339 L N 0.738 122.008 121.223 0.079 0.000 2.012 339 L HA -0.237 4.103 4.340 0.001 0.000 0.210 339 L C 2.181 179.177 176.870 0.210 0.000 1.073 339 L CA 1.061 55.967 54.840 0.110 0.000 0.748 339 L CB -0.629 41.444 42.059 0.024 0.000 0.891 339 L HN 0.340 nan 8.230 nan 0.000 0.431 340 N N -0.177 118.645 118.700 0.203 0.000 2.223 340 N HA -0.195 4.546 4.740 0.001 0.000 0.185 340 N C 1.282 176.951 175.510 0.265 0.000 1.016 340 N CA 1.383 54.604 53.050 0.285 0.000 0.863 340 N CB -0.125 38.543 38.487 0.301 0.000 0.983 340 N HN 0.420 nan 8.380 nan 0.000 0.429 341 D N 0.516 121.026 120.400 0.184 0.000 2.269 341 D HA -0.010 4.631 4.640 0.001 0.000 0.208 341 D C 1.396 177.762 176.300 0.110 0.000 0.963 341 D CA 0.560 54.651 54.000 0.152 0.000 0.864 341 D CB 0.099 40.967 40.800 0.114 0.000 0.936 341 D HN 0.309 nan 8.370 nan 0.000 0.505 342 M N -0.617 119.052 119.600 0.115 0.000 2.563 342 M HA 0.112 4.593 4.480 0.001 0.000 0.231 342 M C 1.079 177.309 176.300 -0.116 0.000 1.136 342 M CA 0.274 55.630 55.300 0.095 0.000 1.026 342 M CB 0.765 33.515 32.600 0.251 0.000 1.597 342 M HN 0.066 nan 8.290 nan 0.000 0.495 343 G N 0.300 108.937 108.800 -0.272 0.000 2.175 343 G HA2 -0.256 3.705 3.960 0.001 0.000 0.244 343 G HA3 -0.256 3.705 3.960 0.001 0.000 0.244 343 G C -0.074 174.026 174.900 -1.332 0.000 0.982 343 G CA -0.563 44.012 45.100 -0.875 0.000 0.641 343 G HN 0.426 nan 8.290 nan 0.000 0.527 344 F N 1.574 121.198 119.950 -0.543 0.000 2.619 344 F HA 0.525 5.053 4.527 0.001 0.000 0.350 344 F C 1.363 177.053 175.800 -0.184 0.000 1.259 344 F CA -0.652 57.143 58.000 -0.342 0.000 1.204 344 F CB -0.287 38.617 39.000 -0.161 0.000 1.556 344 F HN 0.112 nan 8.300 nan 0.000 0.650 345 F N -0.950 119.064 119.950 0.107 0.000 2.710 345 F HA -0.029 4.498 4.527 0.001 0.000 0.298 345 F C 1.291 177.167 175.800 0.127 0.000 1.137 345 F CA -0.334 57.725 58.000 0.098 0.000 1.444 345 F CB 0.114 39.142 39.000 0.046 0.000 1.111 345 F HN 0.177 nan 8.300 nan 0.000 0.580 346 D N 0.759 121.315 120.400 0.259 0.000 2.336 346 D HA -0.052 4.589 4.640 0.001 0.000 0.249 346 D C 0.751 177.176 176.300 0.209 0.000 1.213 346 D CA -0.151 53.977 54.000 0.212 0.000 0.870 346 D CB 0.442 41.327 40.800 0.142 0.000 1.076 346 D HN 0.106 nan 8.370 nan 0.000 0.483 347 F N 4.146 124.149 119.950 0.089 0.000 2.051 347 F HA -0.191 4.336 4.527 0.001 0.000 0.296 347 F C 1.628 177.454 175.800 0.043 0.000 1.122 347 F CA 1.482 59.522 58.000 0.067 0.000 1.201 347 F CB 0.077 39.114 39.000 0.062 0.000 0.978 347 F HN 0.326 nan 8.300 nan 0.000 0.472 348 D N 0.244 120.662 120.400 0.030 0.000 2.116 348 D HA -0.209 4.432 4.640 0.001 0.000 0.193 348 D C 2.468 178.681 176.300 -0.144 0.000 0.998 348 D CA 1.490 55.427 54.000 -0.105 0.000 0.836 348 D CB -0.457 40.370 40.800 0.045 0.000 0.951 348 D HN 0.329 nan 8.370 nan 0.000 0.449 349 R N 0.244 120.707 120.500 -0.060 0.000 2.083 349 R HA -0.108 4.232 4.340 0.001 0.000 0.237 349 R C 2.026 178.244 176.300 -0.136 0.000 1.137 349 R CA 1.135 57.194 56.100 -0.067 0.000 0.951 349 R CB -0.123 30.176 30.300 -0.002 0.000 0.851 349 R HN 0.187 nan 8.270 nan 0.000 0.434 350 N N 0.054 118.664 118.700 -0.150 0.000 2.084 350 N HA -0.133 4.608 4.740 0.001 0.000 0.190 350 N C 1.869 177.183 175.510 -0.326 0.000 1.030 350 N CA 1.236 54.164 53.050 -0.203 0.000 0.849 350 N CB -0.429 37.986 38.487 -0.120 0.000 1.012 350 N HN 0.028 nan 8.380 nan 0.000 0.423 351 V N 1.621 121.271 119.914 -0.439 0.000 2.358 351 V HA -0.162 3.959 4.120 0.001 0.000 0.246 351 V C 2.464 178.361 176.094 -0.328 0.000 1.047 351 V CA 1.657 63.686 62.300 -0.451 0.000 1.035 351 V CB -1.067 30.438 31.823 -0.529 0.000 0.658 351 V HN 0.283 nan 8.190 nan 0.000 0.452 352 A N 0.349 123.021 122.820 -0.248 0.000 1.892 352 A HA -0.209 4.112 4.320 0.001 0.000 0.218 352 A C 2.438 179.914 177.584 -0.180 0.000 1.188 352 A CA 2.482 54.418 52.037 -0.168 0.000 0.631 352 A CB -0.926 18.001 19.000 -0.122 0.000 0.822 352 A HN 0.593 nan 8.150 nan 0.000 0.447 353 A N -0.802 121.895 122.820 -0.205 0.000 1.930 353 A HA 0.025 4.346 4.320 0.001 0.000 0.217 353 A C 2.183 179.617 177.584 -0.249 0.000 1.175 353 A CA 1.474 53.388 52.037 -0.204 0.000 0.627 353 A CB -0.505 18.366 19.000 -0.214 0.000 0.815 353 A HN 0.471 nan 8.150 nan 0.000 0.443 354 L N -1.327 119.679 121.223 -0.361 0.000 2.109 354 L HA -0.089 4.252 4.340 0.001 0.000 0.207 354 L C 2.818 179.431 176.870 -0.429 0.000 1.086 354 L CA 0.886 55.427 54.840 -0.498 0.000 0.760 354 L CB -0.349 41.183 42.059 -0.878 0.000 0.910 354 L HN 0.327 nan 8.230 nan 0.000 0.437 355 R N -0.212 120.088 120.500 -0.335 0.000 2.081 355 R HA -0.149 4.192 4.340 0.001 0.000 0.235 355 R C 2.404 178.659 176.300 -0.075 0.000 1.131 355 R CA 1.323 57.356 56.100 -0.110 0.000 0.960 355 R CB -0.219 30.055 30.300 -0.043 0.000 0.856 355 R HN 0.320 nan 8.270 nan 0.000 0.436 356 R N 0.099 120.536 120.500 -0.106 0.000 2.092 356 R HA -0.061 4.280 4.340 0.001 0.000 0.231 356 R C 2.187 178.443 176.300 -0.074 0.000 1.119 356 R CA 1.694 57.747 56.100 -0.078 0.000 0.970 356 R CB -0.076 30.173 30.300 -0.086 0.000 0.864 356 R HN 0.214 nan 8.270 nan 0.000 0.440 357 S N -0.830 114.809 115.700 -0.103 0.000 2.631 357 S HA 0.129 4.600 4.470 0.001 0.000 0.217 357 S C 1.215 175.782 174.600 -0.055 0.000 0.958 357 S CA 0.243 58.393 58.200 -0.084 0.000 0.920 357 S CB 0.722 63.856 63.200 -0.110 0.000 0.776 357 S HN 0.482 nan 8.310 nan 0.000 0.517 358 G N 0.457 109.234 108.800 -0.038 0.000 2.179 358 G HA2 0.047 4.008 3.960 0.001 0.000 0.257 358 G HA3 0.047 4.008 3.960 0.001 0.000 0.257 358 G C 1.082 176.015 174.900 0.056 0.000 1.010 358 G CA 0.421 45.532 45.100 0.018 0.000 0.736 358 G HN 1.851 nan 8.290 nan 0.000 0.513 359 G N -1.673 107.129 108.800 0.003 0.000 2.254 359 G HA2 0.024 3.985 3.960 0.001 0.000 0.225 359 G HA3 0.024 3.985 3.960 0.001 0.000 0.225 359 G C 0.735 175.623 174.900 -0.020 0.000 1.003 359 G CA 1.196 46.324 45.100 0.046 0.000 0.622 359 G HN 2.179 nan 8.290 nan 0.000 0.507 360 S N 0.719 116.401 115.700 -0.030 0.000 2.509 360 S HA 0.370 4.841 4.470 0.001 0.000 0.287 360 S C 1.898 176.453 174.600 -0.074 0.000 1.248 360 S CA 0.389 58.571 58.200 -0.031 0.000 1.089 360 S CB 1.025 64.209 63.200 -0.027 0.000 0.900 360 S HN 0.828 nan 8.310 nan 0.000 0.496 361 V N 5.814 125.697 119.914 -0.052 0.000 2.295 361 V HA -0.193 3.927 4.120 0.001 0.000 0.246 361 V C 2.637 178.676 176.094 -0.092 0.000 1.049 361 V CA 2.318 64.570 62.300 -0.081 0.000 1.024 361 V CB -1.109 30.695 31.823 -0.032 0.000 0.648 361 V HN 0.993 nan 8.190 nan 0.000 0.447 362 Q N 0.607 120.374 119.800 -0.055 0.000 2.096 362 Q HA -0.220 4.121 4.340 0.001 0.000 0.208 362 Q C 2.175 178.128 176.000 -0.078 0.000 0.993 362 Q CA 2.689 58.459 55.803 -0.055 0.000 0.862 362 Q CB -0.716 28.003 28.738 -0.030 0.000 0.915 362 Q HN 0.598 nan 8.270 nan 0.000 0.416 363 G N -0.148 108.605 108.800 -0.079 0.000 2.404 363 G HA2 -0.201 3.760 3.960 0.001 0.000 0.215 363 G HA3 -0.201 3.760 3.960 0.001 0.000 0.215 363 G C 1.507 176.330 174.900 -0.128 0.000 1.174 363 G CA 0.852 45.899 45.100 -0.089 0.000 0.780 363 G HN 0.550 nan 8.290 nan 0.000 0.537 364 A N 0.496 123.219 122.820 -0.162 0.000 1.940 364 A HA 0.051 4.372 4.320 0.001 0.000 0.219 364 A C 2.390 179.808 177.584 -0.276 0.000 1.176 364 A CA 1.261 53.168 52.037 -0.217 0.000 0.631 364 A CB -0.462 18.388 19.000 -0.251 0.000 0.814 364 A HN 0.358 nan 8.150 nan 0.000 0.446 365 L N -0.585 120.469 121.223 -0.283 0.000 1.971 365 L HA -0.292 4.049 4.340 0.001 0.000 0.215 365 L C 2.468 179.186 176.870 -0.254 0.000 1.072 365 L CA 2.540 57.169 54.840 -0.351 0.000 0.758 365 L CB -0.584 41.341 42.059 -0.223 0.000 0.889 365 L HN 0.579 nan 8.230 nan 0.000 0.433 366 D N -1.058 119.249 120.400 -0.155 0.000 2.104 366 D HA -0.194 4.447 4.640 0.001 0.000 0.194 366 D C 2.187 178.427 176.300 -0.099 0.000 0.994 366 D CA 1.622 55.562 54.000 -0.101 0.000 0.830 366 D CB 0.141 40.896 40.800 -0.075 0.000 0.959 366 D HN 0.144 nan 8.370 nan 0.000 0.452 367 S N -0.672 114.957 115.700 -0.117 0.000 2.365 367 S HA -0.159 4.312 4.470 0.001 0.000 0.225 367 S C 1.982 176.516 174.600 -0.111 0.000 1.039 367 S CA 0.912 59.047 58.200 -0.108 0.000 1.033 367 S CB -0.357 62.769 63.200 -0.124 0.000 0.887 367 S HN 0.316 nan 8.310 nan 0.000 0.447 368 L N 0.627 121.741 121.223 -0.182 0.000 2.217 368 L HA 0.029 4.370 4.340 0.001 0.000 0.211 368 L C 1.669 178.524 176.870 -0.025 0.000 1.107 368 L CA 0.720 55.462 54.840 -0.163 0.000 0.783 368 L CB -0.323 41.471 42.059 -0.443 0.000 0.919 368 L HN 0.278 nan 8.230 nan 0.000 0.442 369 L N -0.019 121.182 121.223 -0.037 0.000 2.599 369 L HA 0.022 4.363 4.340 0.001 0.000 0.230 369 L C 1.189 178.071 176.870 0.019 0.000 1.141 369 L CA 0.296 55.162 54.840 0.044 0.000 0.877 369 L CB -0.230 41.856 42.059 0.045 0.000 1.009 369 L HN 0.449 nan 8.230 nan 0.000 0.447 370 N N -1.091 117.606 118.700 -0.005 0.000 2.104 370 N HA 0.150 4.891 4.740 0.001 0.000 0.227 370 N C 0.870 176.374 175.510 -0.009 0.000 1.321 370 N CA 0.695 53.742 53.050 -0.005 0.000 0.877 370 N CB 1.235 39.715 38.487 -0.012 0.000 1.117 370 N HN 0.164 nan 8.380 nan 0.000 0.486 371 G N 0.000 108.788 108.800 -0.020 0.000 5.446 371 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 371 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 371 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925