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_L 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 0.000 176.853 176.870 -0.029 0.000 1.165 326 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 326 L CB 0.000 42.039 42.059 -0.032 0.000 0.961 327 D N 0.428 120.809 120.400 -0.032 0.000 2.863 327 D HA 0.073 4.713 4.640 -0.000 0.000 0.114 327 D C -2.556 173.751 176.300 0.011 0.000 0.787 327 D CA -0.138 53.864 54.000 0.003 0.000 1.623 327 D CB 1.139 41.942 40.800 0.006 0.000 3.923 327 D HN 0.386 nan 8.370 nan 0.000 0.876 328 P HA -0.094 nan 4.420 nan 0.000 0.215 328 P C 1.015 178.438 177.300 0.205 0.000 1.153 328 P CA 1.268 64.450 63.100 0.138 0.000 0.853 328 P CB 0.430 32.287 31.700 0.262 0.000 0.788 329 E N -0.422 119.927 120.200 0.248 0.000 2.110 329 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 329 E C 1.984 178.636 176.600 0.087 0.000 0.988 329 E CA 1.141 57.667 56.400 0.210 0.000 0.804 329 E CB -0.539 29.218 29.700 0.094 0.000 0.745 329 E HN 0.241 nan 8.360 nan 0.000 0.458 330 E N 0.060 120.278 120.200 0.029 0.000 2.076 330 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 330 E C 1.894 178.464 176.600 -0.050 0.000 0.979 330 E CA 0.666 57.056 56.400 -0.016 0.000 0.807 330 E CB -0.014 29.674 29.700 -0.021 0.000 0.761 330 E HN 0.053 nan 8.360 nan 0.000 0.454 331 R N -0.493 119.937 120.500 -0.117 0.000 2.066 331 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 331 R C 0.854 176.996 176.300 -0.263 0.000 1.131 331 R CA 1.244 57.182 56.100 -0.270 0.000 0.955 331 R CB -0.150 29.847 30.300 -0.504 0.000 0.851 331 R HN 0.305 nan 8.270 nan 0.000 0.432 332 Y N 0.540 120.866 120.300 0.044 0.000 2.625 332 Y HA 0.133 4.683 4.550 -0.000 0.000 0.285 332 Y C 1.741 177.664 175.900 0.037 0.000 1.168 332 Y CA -0.466 57.659 58.100 0.043 0.000 1.250 332 Y CB 0.253 38.729 38.460 0.027 0.000 1.130 332 Y HN 0.250 nan 8.280 nan 0.000 0.526 333 E N 0.604 120.853 120.200 0.082 0.000 2.026 333 E HA -0.293 4.056 4.350 -0.000 0.000 0.206 333 E C 1.490 178.050 176.600 -0.067 0.000 1.028 333 E CA 1.952 58.322 56.400 -0.049 0.000 0.845 333 E CB -0.101 29.461 29.700 -0.229 0.000 0.772 333 E HN 0.609 nan 8.360 nan 0.000 0.462 334 H N -0.138 118.986 119.070 0.091 0.000 2.387 334 H HA -0.134 4.421 4.556 -0.000 0.000 0.299 334 H C 2.308 177.684 175.328 0.081 0.000 1.099 334 H CA 1.772 57.865 56.048 0.075 0.000 1.315 334 H CB -0.060 29.736 29.762 0.057 0.000 1.380 334 H HN 0.308 nan 8.280 nan 0.000 0.513 335 Q N 0.410 120.325 119.800 0.192 0.000 2.049 335 Q HA 0.012 4.352 4.340 -0.000 0.000 0.198 335 Q C 2.744 178.799 176.000 0.093 0.000 0.971 335 Q CA 0.464 56.340 55.803 0.121 0.000 0.833 335 Q CB -0.226 28.571 28.738 0.098 0.000 0.896 335 Q HN 0.325 nan 8.270 nan 0.000 0.434 336 L N 0.321 121.616 121.223 0.120 0.000 2.081 336 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 336 L C 2.646 179.593 176.870 0.127 0.000 1.080 336 L CA 1.261 56.178 54.840 0.129 0.000 0.754 336 L CB -0.340 41.832 42.059 0.187 0.000 0.893 336 L HN 0.238 nan 8.230 nan 0.000 0.433 337 R N -0.083 120.482 120.500 0.108 0.000 2.073 337 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 337 R C 2.250 178.618 176.300 0.114 0.000 1.134 337 R CA 1.647 57.810 56.100 0.105 0.000 0.952 337 R CB -0.207 30.144 30.300 0.085 0.000 0.850 337 R HN 0.513 nan 8.270 nan 0.000 0.433 338 Q N 0.130 119.992 119.800 0.104 0.000 2.084 338 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 338 Q C 2.301 178.360 176.000 0.099 0.000 0.978 338 Q CA 1.383 57.240 55.803 0.090 0.000 0.844 338 Q CB -0.078 28.701 28.738 0.069 0.000 0.898 338 Q HN 0.341 nan 8.270 nan 0.000 0.426 339 L N 0.615 121.893 121.223 0.091 0.000 2.027 339 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 339 L C 2.141 179.136 176.870 0.208 0.000 1.074 339 L CA 0.936 55.846 54.840 0.115 0.000 0.745 339 L CB -0.573 41.507 42.059 0.035 0.000 0.898 339 L HN 0.315 nan 8.230 nan 0.000 0.433 340 N N 0.043 118.864 118.700 0.201 0.000 2.149 340 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 340 N C 1.165 176.821 175.510 0.242 0.000 1.019 340 N CA 1.502 54.717 53.050 0.275 0.000 0.857 340 N CB -0.180 38.483 38.487 0.295 0.000 0.997 340 N HN 0.353 nan 8.380 nan 0.000 0.426 341 D N 0.299 120.803 120.400 0.173 0.000 2.348 341 D HA 0.010 4.650 4.640 -0.000 0.000 0.216 341 D C 1.375 177.736 176.300 0.102 0.000 0.970 341 D CA 0.537 54.619 54.000 0.138 0.000 0.889 341 D CB 0.063 40.927 40.800 0.107 0.000 0.912 341 D HN 0.329 nan 8.370 nan 0.000 0.524 342 M N -1.432 118.233 119.600 0.108 0.000 2.371 342 M HA 0.194 4.674 4.480 -0.000 0.000 0.246 342 M C 1.035 177.254 176.300 -0.135 0.000 1.103 342 M CA 0.211 55.565 55.300 0.089 0.000 1.010 342 M CB 1.239 33.994 32.600 0.259 0.000 1.457 342 M HN 0.074 nan 8.290 nan 0.000 0.486 343 G N 0.429 109.041 108.800 -0.314 0.000 2.179 343 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.220 343 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.220 343 G C -0.139 173.969 174.900 -1.321 0.000 0.990 343 G CA -0.669 43.876 45.100 -0.924 0.000 0.646 343 G HN 0.377 nan 8.290 nan 0.000 0.517 344 F N 1.703 121.327 119.950 -0.543 0.000 2.567 344 F HA 0.532 5.059 4.527 -0.000 0.000 0.352 344 F C 1.315 177.009 175.800 -0.178 0.000 1.229 344 F CA -0.747 57.052 58.000 -0.335 0.000 1.228 344 F CB -0.207 38.700 39.000 -0.155 0.000 1.568 344 F HN 0.106 nan 8.300 nan 0.000 0.634 345 F N -0.971 119.047 119.950 0.112 0.000 2.780 345 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 345 F C 1.302 177.179 175.800 0.128 0.000 1.146 345 F CA -0.309 57.752 58.000 0.102 0.000 1.428 345 F CB 0.099 39.128 39.000 0.048 0.000 1.115 345 F HN 0.183 nan 8.300 nan 0.000 0.583 346 D N 0.905 121.463 120.400 0.264 0.000 2.352 346 D HA -0.065 4.575 4.640 -0.000 0.000 0.245 346 D C 0.838 177.265 176.300 0.211 0.000 1.224 346 D CA -0.136 53.992 54.000 0.214 0.000 0.879 346 D CB 0.311 41.198 40.800 0.145 0.000 1.057 346 D HN 0.114 nan 8.370 nan 0.000 0.491 347 F N 4.209 124.214 119.950 0.092 0.000 2.046 347 F HA -0.226 4.301 4.527 0.000 0.000 0.297 347 F C 1.629 177.458 175.800 0.047 0.000 1.123 347 F CA 1.601 59.642 58.000 0.070 0.000 1.199 347 F CB 0.059 39.097 39.000 0.062 0.000 0.972 347 F HN 0.328 nan 8.300 nan 0.000 0.474 348 D N 0.155 120.569 120.400 0.022 0.000 2.116 348 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 348 D C 2.488 178.703 176.300 -0.141 0.000 0.998 348 D CA 1.432 55.365 54.000 -0.111 0.000 0.836 348 D CB -0.442 40.383 40.800 0.042 0.000 0.951 348 D HN 0.335 nan 8.370 nan 0.000 0.449 349 R N 0.287 120.753 120.500 -0.055 0.000 2.083 349 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 349 R C 2.010 178.237 176.300 -0.123 0.000 1.137 349 R CA 1.156 57.221 56.100 -0.059 0.000 0.951 349 R CB -0.148 30.155 30.300 0.005 0.000 0.851 349 R HN 0.188 nan 8.270 nan 0.000 0.434 350 N N 0.050 118.669 118.700 -0.135 0.000 2.084 350 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 350 N C 1.892 177.222 175.510 -0.300 0.000 1.030 350 N CA 1.163 54.105 53.050 -0.181 0.000 0.849 350 N CB -0.469 37.960 38.487 -0.096 0.000 1.012 350 N HN 0.013 nan 8.380 nan 0.000 0.423 351 V N 1.746 121.411 119.914 -0.415 0.000 2.295 351 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 351 V C 2.466 178.375 176.094 -0.310 0.000 1.049 351 V CA 1.732 63.773 62.300 -0.432 0.000 1.024 351 V CB -1.123 30.390 31.823 -0.518 0.000 0.648 351 V HN 0.293 nan 8.190 nan 0.000 0.447 352 A N 0.338 123.019 122.820 -0.232 0.000 1.884 352 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 352 A C 2.440 179.925 177.584 -0.164 0.000 1.197 352 A CA 2.818 54.762 52.037 -0.155 0.000 0.637 352 A CB -1.031 17.901 19.000 -0.113 0.000 0.827 352 A HN 0.627 nan 8.150 nan 0.000 0.450 353 A N -0.912 121.795 122.820 -0.187 0.000 1.902 353 A HA 0.019 4.338 4.320 -0.000 0.000 0.217 353 A C 2.208 179.658 177.584 -0.223 0.000 1.181 353 A CA 1.512 53.439 52.037 -0.183 0.000 0.623 353 A CB -0.528 18.356 19.000 -0.193 0.000 0.818 353 A HN 0.481 nan 8.150 nan 0.000 0.443 354 L N -1.239 119.786 121.223 -0.330 0.000 2.109 354 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 354 L C 2.825 179.465 176.870 -0.384 0.000 1.086 354 L CA 0.928 55.497 54.840 -0.452 0.000 0.760 354 L CB -0.367 41.192 42.059 -0.835 0.000 0.910 354 L HN 0.338 nan 8.230 nan 0.000 0.437 355 R N -0.211 120.107 120.500 -0.304 0.000 2.105 355 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 355 R C 2.387 178.654 176.300 -0.056 0.000 1.135 355 R CA 1.359 57.409 56.100 -0.084 0.000 0.967 355 R CB -0.232 30.053 30.300 -0.025 0.000 0.861 355 R HN 0.323 nan 8.270 nan 0.000 0.442 356 R N 0.057 120.504 120.500 -0.089 0.000 2.090 356 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 356 R C 2.182 178.446 176.300 -0.060 0.000 1.110 356 R CA 1.586 57.648 56.100 -0.063 0.000 0.973 356 R CB 0.003 30.261 30.300 -0.071 0.000 0.869 356 R HN 0.194 nan 8.270 nan 0.000 0.440 357 S N -0.867 114.782 115.700 -0.084 0.000 2.605 357 S HA 0.131 4.601 4.470 -0.000 0.000 0.217 357 S C 1.212 175.788 174.600 -0.040 0.000 0.958 357 S CA 0.251 58.411 58.200 -0.068 0.000 0.919 357 S CB 0.716 63.862 63.200 -0.091 0.000 0.780 357 S HN 0.469 nan 8.310 nan 0.000 0.507 358 G N 0.384 109.172 108.800 -0.021 0.000 2.160 358 G HA2 0.047 4.007 3.960 -0.000 0.000 0.251 358 G HA3 0.047 4.007 3.960 -0.000 0.000 0.251 358 G C 1.071 176.016 174.900 0.076 0.000 1.008 358 G CA 0.382 45.502 45.100 0.033 0.000 0.724 358 G HN 1.870 nan 8.290 nan 0.000 0.514 359 G N -1.750 107.073 108.800 0.038 0.000 2.213 359 G HA2 0.054 4.014 3.960 -0.000 0.000 0.226 359 G HA3 0.054 4.014 3.960 -0.000 0.000 0.226 359 G C 0.651 175.557 174.900 0.011 0.000 0.992 359 G CA 1.177 46.331 45.100 0.091 0.000 0.632 359 G HN 2.167 nan 8.290 nan 0.000 0.511 360 S N 0.697 116.385 115.700 -0.021 0.000 2.481 360 S HA 0.408 4.878 4.470 -0.000 0.000 0.282 360 S C 1.919 176.483 174.600 -0.061 0.000 1.243 360 S CA 0.338 58.520 58.200 -0.029 0.000 1.078 360 S CB 1.065 64.247 63.200 -0.030 0.000 0.916 360 S HN 0.799 nan 8.310 nan 0.000 0.495 361 V N 5.798 125.685 119.914 -0.045 0.000 2.287 361 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 361 V C 2.676 178.717 176.094 -0.089 0.000 1.053 361 V CA 2.448 64.706 62.300 -0.069 0.000 1.027 361 V CB -1.056 30.747 31.823 -0.034 0.000 0.646 361 V HN 1.000 nan 8.190 nan 0.000 0.447 362 Q N 0.362 120.126 119.800 -0.060 0.000 2.112 362 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 362 Q C 2.160 178.113 176.000 -0.077 0.000 0.987 362 Q CA 2.493 58.260 55.803 -0.059 0.000 0.858 362 Q CB -0.604 28.112 28.738 -0.037 0.000 0.905 362 Q HN 0.611 nan 8.270 nan 0.000 0.420 363 G N -0.089 108.665 108.800 -0.077 0.000 2.394 363 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.214 363 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.214 363 G C 1.504 176.333 174.900 -0.118 0.000 1.176 363 G CA 0.715 45.766 45.100 -0.083 0.000 0.786 363 G HN 0.522 nan 8.290 nan 0.000 0.533 364 A N 0.673 123.406 122.820 -0.146 0.000 1.908 364 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 364 A C 2.399 179.832 177.584 -0.252 0.000 1.181 364 A CA 1.359 53.280 52.037 -0.194 0.000 0.627 364 A CB -0.566 18.301 19.000 -0.223 0.000 0.818 364 A HN 0.347 nan 8.150 nan 0.000 0.445 365 L N -0.607 120.453 121.223 -0.272 0.000 1.997 365 L HA -0.311 4.029 4.340 -0.000 0.000 0.216 365 L C 2.468 179.192 176.870 -0.243 0.000 1.074 365 L CA 2.538 57.170 54.840 -0.346 0.000 0.763 365 L CB -0.590 41.334 42.059 -0.225 0.000 0.890 365 L HN 0.599 nan 8.230 nan 0.000 0.434 366 D N -1.154 119.157 120.400 -0.149 0.000 2.104 366 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 366 D C 2.193 178.436 176.300 -0.094 0.000 0.994 366 D CA 1.546 55.488 54.000 -0.096 0.000 0.830 366 D CB 0.156 40.914 40.800 -0.071 0.000 0.959 366 D HN 0.146 nan 8.370 nan 0.000 0.452 367 S N -0.658 114.975 115.700 -0.112 0.000 2.359 367 S HA -0.148 4.321 4.470 -0.000 0.000 0.223 367 S C 2.001 176.541 174.600 -0.101 0.000 1.039 367 S CA 0.930 59.070 58.200 -0.100 0.000 1.042 367 S CB -0.378 62.753 63.200 -0.114 0.000 0.915 367 S HN 0.310 nan 8.310 nan 0.000 0.439 368 L N 0.796 121.921 121.223 -0.163 0.000 2.201 368 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 368 L C 1.791 178.648 176.870 -0.021 0.000 1.105 368 L CA 0.811 55.567 54.840 -0.141 0.000 0.775 368 L CB -0.395 41.435 42.059 -0.381 0.000 0.913 368 L HN 0.285 nan 8.230 nan 0.000 0.440 369 L N -0.114 121.088 121.223 -0.035 0.000 2.599 369 L HA -0.013 4.327 4.340 -0.000 0.000 0.230 369 L C 0.844 177.726 176.870 0.019 0.000 1.141 369 L CA 0.358 55.222 54.840 0.041 0.000 0.877 369 L CB -0.240 41.843 42.059 0.040 0.000 1.009 369 L HN 0.418 nan 8.230 nan 0.000 0.447 370 N N 0.047 118.744 118.700 -0.004 0.000 2.291 370 N HA 0.167 4.907 4.740 -0.000 0.000 0.244 370 N C 0.814 176.322 175.510 -0.004 0.000 1.216 370 N CA 0.497 53.545 53.050 -0.003 0.000 0.879 370 N CB 1.003 39.484 38.487 -0.010 0.000 1.167 370 N HN 0.184 nan 8.380 nan 0.000 0.515 371 G N 0.000 108.801 108.800 0.001 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 45.104 45.100 0.007 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925