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_K DATA FIRST_RESID 326 DATA SEQUENCE LDPEERYEHQ LRQLNDMGFF DFDRNVAALR RSGGSVQGAL DSLLNGD 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 -0.036 0.000 1.165 326 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 326 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 327 D N -0.871 119.501 120.400 -0.047 0.000 2.234 327 D HA 0.110 4.749 4.640 -0.000 0.000 0.164 327 D C -2.474 173.829 176.300 0.006 0.000 1.026 327 D CA -0.435 53.562 54.000 -0.004 0.000 0.924 327 D CB 1.513 42.313 40.800 -0.001 0.000 3.628 327 D HN -0.196 nan 8.370 nan 0.000 0.486 328 P HA -0.089 nan 4.420 nan 0.000 0.215 328 P C 0.886 178.310 177.300 0.206 0.000 1.153 328 P CA 1.300 64.494 63.100 0.156 0.000 0.853 328 P CB 0.486 32.360 31.700 0.289 0.000 0.788 329 E N -0.416 119.934 120.200 0.249 0.000 2.110 329 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 329 E C 2.001 178.655 176.600 0.091 0.000 0.988 329 E CA 1.141 57.672 56.400 0.218 0.000 0.804 329 E CB -0.581 29.181 29.700 0.103 0.000 0.745 329 E HN 0.242 nan 8.360 nan 0.000 0.458 330 E N 0.108 120.321 120.200 0.021 0.000 2.072 330 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 330 E C 1.908 178.444 176.600 -0.107 0.000 0.982 330 E CA 0.721 57.097 56.400 -0.040 0.000 0.803 330 E CB -0.038 29.634 29.700 -0.046 0.000 0.755 330 E HN 0.062 nan 8.360 nan 0.000 0.453 331 R N -0.543 119.851 120.500 -0.176 0.000 2.075 331 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 331 R C 0.846 176.896 176.300 -0.416 0.000 1.126 331 R CA 1.165 57.046 56.100 -0.365 0.000 0.963 331 R CB -0.104 29.848 30.300 -0.580 0.000 0.858 331 R HN 0.303 nan 8.270 nan 0.000 0.435 332 Y N 0.449 120.749 120.300 -0.001 0.000 2.625 332 Y HA 0.140 4.690 4.550 -0.000 0.000 0.285 332 Y C 1.745 177.660 175.900 0.025 0.000 1.168 332 Y CA -0.431 57.673 58.100 0.007 0.000 1.250 332 Y CB 0.285 38.754 38.460 0.014 0.000 1.130 332 Y HN 0.223 nan 8.280 nan 0.000 0.526 333 E N 0.478 120.719 120.200 0.068 0.000 2.035 333 E HA -0.306 4.043 4.350 -0.000 0.000 0.204 333 E C 1.428 178.123 176.600 0.158 0.000 1.025 333 E CA 2.044 58.484 56.400 0.067 0.000 0.835 333 E CB -0.025 29.646 29.700 -0.049 0.000 0.764 333 E HN 0.560 nan 8.360 nan 0.000 0.457 334 H N 0.114 119.236 119.070 0.087 0.000 2.394 334 H HA -0.155 4.401 4.556 -0.000 0.000 0.297 334 H C 2.273 177.652 175.328 0.085 0.000 1.113 334 H CA 1.866 57.959 56.048 0.075 0.000 1.277 334 H CB -0.392 29.405 29.762 0.059 0.000 1.370 334 H HN 0.306 nan 8.280 nan 0.000 0.506 335 Q N -0.067 119.870 119.800 0.227 0.000 2.062 335 Q HA 0.055 4.395 4.340 -0.000 0.000 0.196 335 Q C 2.746 178.816 176.000 0.118 0.000 0.967 335 Q CA 0.467 56.358 55.803 0.147 0.000 0.832 335 Q CB -0.239 28.573 28.738 0.124 0.000 0.899 335 Q HN 0.306 nan 8.270 nan 0.000 0.442 336 L N 0.412 121.728 121.223 0.156 0.000 2.021 336 L HA -0.285 4.055 4.340 -0.000 0.000 0.215 336 L C 2.652 179.620 176.870 0.165 0.000 1.074 336 L CA 1.426 56.366 54.840 0.166 0.000 0.760 336 L CB -0.432 41.766 42.059 0.231 0.000 0.889 336 L HN 0.236 nan 8.230 nan 0.000 0.433 337 R N -0.049 120.549 120.500 0.163 0.000 2.080 337 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 337 R C 2.306 178.684 176.300 0.130 0.000 1.137 337 R CA 1.935 58.124 56.100 0.148 0.000 0.943 337 R CB -0.290 30.095 30.300 0.142 0.000 0.846 337 R HN 0.516 nan 8.270 nan 0.000 0.431 338 Q N 0.136 120.001 119.800 0.109 0.000 2.096 338 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 338 Q C 2.316 178.375 176.000 0.097 0.000 0.982 338 Q CA 1.493 57.347 55.803 0.085 0.000 0.850 338 Q CB -0.123 28.649 28.738 0.057 0.000 0.901 338 Q HN 0.361 nan 8.270 nan 0.000 0.422 339 L N 0.616 121.895 121.223 0.093 0.000 2.017 339 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 339 L C 2.156 179.154 176.870 0.213 0.000 1.073 339 L CA 0.953 55.862 54.840 0.115 0.000 0.745 339 L CB -0.544 41.540 42.059 0.043 0.000 0.894 339 L HN 0.326 nan 8.230 nan 0.000 0.432 340 N N -0.069 118.759 118.700 0.213 0.000 2.166 340 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 340 N C 1.247 176.909 175.510 0.254 0.000 1.019 340 N CA 1.359 54.582 53.050 0.289 0.000 0.856 340 N CB -0.138 38.536 38.487 0.312 0.000 0.993 340 N HN 0.355 nan 8.380 nan 0.000 0.426 341 D N 0.548 121.056 120.400 0.181 0.000 2.310 341 D HA -0.055 4.584 4.640 -0.000 0.000 0.212 341 D C 1.413 177.778 176.300 0.108 0.000 0.965 341 D CA 0.740 54.825 54.000 0.142 0.000 0.879 341 D CB 0.035 40.898 40.800 0.104 0.000 0.921 341 D HN 0.336 nan 8.370 nan 0.000 0.510 342 M N -1.283 118.387 119.600 0.117 0.000 2.428 342 M HA 0.173 4.653 4.480 -0.000 0.000 0.239 342 M C 1.076 177.316 176.300 -0.099 0.000 1.121 342 M CA 0.253 55.615 55.300 0.102 0.000 1.019 342 M CB 1.140 33.893 32.600 0.255 0.000 1.485 342 M HN 0.076 nan 8.290 nan 0.000 0.484 343 G N 0.344 108.975 108.800 -0.282 0.000 2.176 343 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.232 343 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.232 343 G C -0.117 173.968 174.900 -1.358 0.000 0.986 343 G CA -0.637 43.909 45.100 -0.924 0.000 0.643 343 G HN 0.383 nan 8.290 nan 0.000 0.522 344 F N 1.729 121.351 119.950 -0.546 0.000 2.515 344 F HA 0.526 5.053 4.527 -0.000 0.000 0.353 344 F C 1.369 177.064 175.800 -0.176 0.000 1.213 344 F CA -0.732 57.063 58.000 -0.340 0.000 1.194 344 F CB -0.266 38.642 39.000 -0.153 0.000 1.488 344 F HN 0.109 nan 8.300 nan 0.000 0.619 345 F N -0.860 119.156 119.950 0.110 0.000 2.661 345 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 345 F C 1.280 177.161 175.800 0.134 0.000 1.137 345 F CA -0.256 57.807 58.000 0.104 0.000 1.454 345 F CB 0.097 39.126 39.000 0.049 0.000 1.103 345 F HN 0.203 nan 8.300 nan 0.000 0.577 346 D N 0.626 121.193 120.400 0.277 0.000 2.339 346 D HA -0.034 4.606 4.640 -0.000 0.000 0.241 346 D C 0.700 177.133 176.300 0.221 0.000 1.183 346 D CA -0.256 53.879 54.000 0.224 0.000 0.859 346 D CB 0.531 41.422 40.800 0.153 0.000 1.067 346 D HN 0.094 nan 8.370 nan 0.000 0.484 347 F N 4.201 124.210 119.950 0.099 0.000 2.051 347 F HA -0.183 4.344 4.527 -0.000 0.000 0.296 347 F C 1.611 177.442 175.800 0.052 0.000 1.122 347 F CA 1.478 59.525 58.000 0.078 0.000 1.201 347 F CB 0.048 39.090 39.000 0.071 0.000 0.978 347 F HN 0.322 nan 8.300 nan 0.000 0.472 348 D N 0.287 120.700 120.400 0.021 0.000 2.116 348 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 348 D C 2.468 178.683 176.300 -0.142 0.000 0.998 348 D CA 1.536 55.470 54.000 -0.110 0.000 0.836 348 D CB -0.435 40.392 40.800 0.045 0.000 0.951 348 D HN 0.341 nan 8.370 nan 0.000 0.449 349 R N 0.215 120.683 120.500 -0.055 0.000 2.083 349 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 349 R C 2.044 178.271 176.300 -0.122 0.000 1.137 349 R CA 1.069 57.134 56.100 -0.058 0.000 0.951 349 R CB -0.132 30.173 30.300 0.008 0.000 0.851 349 R HN 0.179 nan 8.270 nan 0.000 0.434 350 N N 0.132 118.755 118.700 -0.129 0.000 2.084 350 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 350 N C 1.895 177.223 175.510 -0.303 0.000 1.030 350 N CA 1.215 54.160 53.050 -0.176 0.000 0.849 350 N CB -0.479 37.954 38.487 -0.090 0.000 1.012 350 N HN 0.011 nan 8.380 nan 0.000 0.423 351 V N 1.741 121.401 119.914 -0.424 0.000 2.295 351 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 351 V C 2.480 178.372 176.094 -0.336 0.000 1.049 351 V CA 1.804 63.831 62.300 -0.454 0.000 1.024 351 V CB -1.142 30.357 31.823 -0.540 0.000 0.648 351 V HN 0.302 nan 8.190 nan 0.000 0.447 352 A N 0.270 122.943 122.820 -0.246 0.000 1.884 352 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 352 A C 2.443 179.922 177.584 -0.175 0.000 1.197 352 A CA 2.755 54.692 52.037 -0.166 0.000 0.637 352 A CB -1.017 17.912 19.000 -0.119 0.000 0.827 352 A HN 0.626 nan 8.150 nan 0.000 0.450 353 A N -0.766 121.938 122.820 -0.193 0.000 1.902 353 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 353 A C 2.215 179.663 177.584 -0.227 0.000 1.181 353 A CA 1.538 53.463 52.037 -0.186 0.000 0.623 353 A CB -0.567 18.318 19.000 -0.191 0.000 0.818 353 A HN 0.483 nan 8.150 nan 0.000 0.443 354 L N -1.236 119.785 121.223 -0.337 0.000 2.056 354 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 354 L C 2.864 179.496 176.870 -0.397 0.000 1.078 354 L CA 1.203 55.767 54.840 -0.460 0.000 0.749 354 L CB -0.407 41.154 42.059 -0.831 0.000 0.901 354 L HN 0.344 nan 8.230 nan 0.000 0.433 355 R N -0.218 120.081 120.500 -0.337 0.000 2.091 355 R HA -0.168 4.171 4.340 -0.000 0.000 0.238 355 R C 2.400 178.659 176.300 -0.069 0.000 1.136 355 R CA 1.434 57.465 56.100 -0.114 0.000 0.959 355 R CB -0.243 30.026 30.300 -0.050 0.000 0.856 355 R HN 0.321 nan 8.270 nan 0.000 0.437 356 R N -0.038 120.404 120.500 -0.097 0.000 2.115 356 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 356 R C 2.109 178.371 176.300 -0.063 0.000 1.100 356 R CA 1.544 57.603 56.100 -0.068 0.000 0.980 356 R CB 0.022 30.277 30.300 -0.075 0.000 0.875 356 R HN 0.197 nan 8.270 nan 0.000 0.445 357 S N -0.992 114.656 115.700 -0.086 0.000 2.577 357 S HA 0.143 4.613 4.470 -0.000 0.000 0.219 357 S C 1.153 175.729 174.600 -0.040 0.000 0.962 357 S CA 0.212 58.370 58.200 -0.068 0.000 0.921 357 S CB 0.850 63.995 63.200 -0.091 0.000 0.789 357 S HN 0.435 nan 8.310 nan 0.000 0.497 358 G N 0.523 109.310 108.800 -0.022 0.000 2.198 358 G HA2 0.058 4.018 3.960 -0.000 0.000 0.260 358 G HA3 0.058 4.018 3.960 -0.000 0.000 0.260 358 G C 1.110 176.055 174.900 0.075 0.000 1.025 358 G CA 0.376 45.496 45.100 0.033 0.000 0.769 358 G HN 1.877 nan 8.290 nan 0.000 0.507 359 G N -1.738 107.088 108.800 0.043 0.000 2.195 359 G HA2 0.022 3.982 3.960 -0.000 0.000 0.246 359 G HA3 0.022 3.982 3.960 -0.000 0.000 0.246 359 G C 0.694 175.608 174.900 0.024 0.000 0.984 359 G CA 1.251 46.410 45.100 0.098 0.000 0.633 359 G HN 2.224 nan 8.290 nan 0.000 0.525 360 S N 0.424 116.117 115.700 -0.012 0.000 2.465 360 S HA 0.425 4.895 4.470 -0.000 0.000 0.280 360 S C 1.860 176.428 174.600 -0.054 0.000 1.232 360 S CA 0.298 58.485 58.200 -0.021 0.000 1.066 360 S CB 1.153 64.337 63.200 -0.026 0.000 0.929 360 S HN 0.773 nan 8.310 nan 0.000 0.494 361 V N 5.818 125.709 119.914 -0.040 0.000 2.295 361 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 361 V C 2.678 178.719 176.094 -0.089 0.000 1.049 361 V CA 2.334 64.593 62.300 -0.068 0.000 1.024 361 V CB -1.057 30.746 31.823 -0.034 0.000 0.648 361 V HN 1.001 nan 8.190 nan 0.000 0.447 362 Q N 0.536 120.300 119.800 -0.060 0.000 2.077 362 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 362 Q C 2.173 178.126 176.000 -0.079 0.000 0.989 362 Q CA 2.535 58.302 55.803 -0.061 0.000 0.853 362 Q CB -0.631 28.084 28.738 -0.037 0.000 0.907 362 Q HN 0.598 nan 8.270 nan 0.000 0.418 363 G N -0.068 108.687 108.800 -0.076 0.000 2.404 363 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.215 363 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.215 363 G C 1.493 176.323 174.900 -0.117 0.000 1.174 363 G CA 0.761 45.812 45.100 -0.083 0.000 0.780 363 G HN 0.529 nan 8.290 nan 0.000 0.537 364 A N 0.483 123.216 122.820 -0.145 0.000 1.933 364 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 364 A C 2.389 179.824 177.584 -0.248 0.000 1.175 364 A CA 1.144 53.066 52.037 -0.191 0.000 0.628 364 A CB -0.460 18.410 19.000 -0.217 0.000 0.814 364 A HN 0.344 nan 8.150 nan 0.000 0.444 365 L N -0.526 120.536 121.223 -0.268 0.000 1.971 365 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 365 L C 2.458 179.179 176.870 -0.248 0.000 1.072 365 L CA 2.488 57.117 54.840 -0.352 0.000 0.758 365 L CB -0.589 41.324 42.059 -0.244 0.000 0.889 365 L HN 0.557 nan 8.230 nan 0.000 0.433 366 D N -0.973 119.336 120.400 -0.151 0.000 2.106 366 D HA -0.206 4.433 4.640 -0.000 0.000 0.191 366 D C 2.206 178.450 176.300 -0.094 0.000 0.997 366 D CA 1.725 55.666 54.000 -0.098 0.000 0.834 366 D CB 0.110 40.866 40.800 -0.073 0.000 0.956 366 D HN 0.139 nan 8.370 nan 0.000 0.448 367 S N -0.791 114.844 115.700 -0.108 0.000 2.372 367 S HA -0.171 4.298 4.470 -0.000 0.000 0.227 367 S C 1.997 176.540 174.600 -0.096 0.000 1.044 367 S CA 0.978 59.120 58.200 -0.096 0.000 1.050 367 S CB -0.367 62.767 63.200 -0.110 0.000 0.901 367 S HN 0.305 nan 8.310 nan 0.000 0.447 368 L N 0.691 121.821 121.223 -0.155 0.000 2.141 368 L HA 0.004 4.344 4.340 -0.000 0.000 0.209 368 L C 1.846 178.710 176.870 -0.010 0.000 1.094 368 L CA 0.768 55.534 54.840 -0.123 0.000 0.763 368 L CB -0.368 41.493 42.059 -0.329 0.000 0.908 368 L HN 0.282 nan 8.230 nan 0.000 0.437 369 L N -0.009 121.198 121.223 -0.027 0.000 2.552 369 L HA -0.041 4.298 4.340 -0.000 0.000 0.227 369 L C 1.158 178.041 176.870 0.022 0.000 1.146 369 L CA 0.548 55.414 54.840 0.044 0.000 0.858 369 L CB -0.269 41.812 42.059 0.036 0.000 0.969 369 L HN 0.473 nan 8.230 nan 0.000 0.451 370 N N -0.735 117.964 118.700 -0.002 0.000 2.118 370 N HA 0.073 4.812 4.740 -0.000 0.000 0.226 370 N C 0.744 176.251 175.510 -0.005 0.000 1.305 370 N CA 0.458 53.507 53.050 -0.002 0.000 0.890 370 N CB 0.908 39.390 38.487 -0.010 0.000 1.118 370 N HN 0.136 nan 8.380 nan 0.000 0.511 371 G N 1.924 110.718 108.800 -0.008 0.000 2.479 371 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.200 371 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.200 371 G C -0.976 173.917 174.900 -0.012 0.000 0.183 371 G CA 0.592 45.687 45.100 -0.009 0.000 1.081 371 G HN 0.370 nan 8.290 nan 0.000 0.495 372 D N 0.000 120.388 120.400 -0.021 0.000 0.000 372 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 372 D CA 0.000 53.979 54.000 -0.034 0.000 0.000 372 D CB 0.000 40.777 40.800 -0.038 0.000 0.000 372 D HN 0.000 nan 8.370 nan 0.000 0.000