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 2wqj_1_W DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILMKLK ESLELMEL 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 353 D HA 0.000 nan 4.640 nan 0.000 0.175 353 D C 0.000 176.255 176.300 -0.074 0.000 2.045 353 D CA 0.000 53.966 54.000 -0.057 0.000 0.868 353 D CB 0.000 40.759 40.800 -0.069 0.000 0.688 354 T N 2.002 116.437 114.554 -0.197 0.000 2.795 354 T HA 0.561 4.911 4.350 -0.000 0.000 0.282 354 T C -0.665 173.799 174.700 -0.393 0.000 0.980 354 T CA -0.249 61.728 62.100 -0.206 0.000 1.012 354 T CB 0.397 69.139 68.868 -0.210 0.000 0.936 354 T HN 0.113 nan 8.240 nan 0.000 0.457 355 Y N 0.897 121.041 120.300 -0.260 0.000 2.549 355 Y HA 0.555 5.105 4.550 -0.000 0.000 0.339 355 Y C -0.686 174.966 175.900 -0.414 0.000 1.053 355 Y CA -1.298 56.682 58.100 -0.201 0.000 1.105 355 Y CB 1.420 39.832 38.460 -0.080 0.000 1.258 355 Y HN 0.568 nan 8.280 nan 0.000 0.478 356 Y N 2.088 122.495 120.300 0.177 0.000 2.338 356 Y HA 0.397 4.947 4.550 -0.000 0.000 0.328 356 Y C -0.783 175.187 175.900 0.118 0.000 0.965 356 Y CA -0.885 57.286 58.100 0.119 0.000 1.208 356 Y CB 1.364 39.864 38.460 0.066 0.000 1.132 356 Y HN 0.375 nan 8.280 nan 0.000 0.469 357 L N 4.414 125.764 121.223 0.211 0.000 2.281 357 L HA 0.339 4.679 4.340 -0.000 0.000 0.285 357 L C -0.003 176.956 176.870 0.149 0.000 1.074 357 L CA -0.138 54.793 54.840 0.150 0.000 0.817 357 L CB 0.999 43.119 42.059 0.102 0.000 1.168 357 L HN 0.670 nan 8.230 nan 0.000 0.434 358 Q N 3.849 123.716 119.800 0.112 0.000 2.286 358 Q HA 0.523 4.863 4.340 -0.000 0.000 0.257 358 Q C -1.594 174.448 176.000 0.071 0.000 0.941 358 Q CA -0.431 55.418 55.803 0.077 0.000 0.912 358 Q CB 0.985 29.756 28.738 0.054 0.000 1.192 358 Q HN 0.645 nan 8.270 nan 0.000 0.410 359 V N 2.836 122.789 119.914 0.064 0.000 2.569 359 V HA 0.552 4.672 4.120 -0.000 0.000 0.301 359 V C -0.086 176.033 176.094 0.043 0.000 1.044 359 V CA -0.723 61.626 62.300 0.080 0.000 0.874 359 V CB 1.377 33.303 31.823 0.171 0.000 1.002 359 V HN 0.882 nan 8.190 nan 0.000 0.424 360 R N 2.345 122.869 120.500 0.038 0.000 2.298 360 R HA 0.760 5.100 4.340 -0.000 0.000 0.310 360 R C 0.713 177.035 176.300 0.038 0.000 1.068 360 R CA 0.329 56.443 56.100 0.022 0.000 0.957 360 R CB 0.550 30.860 30.300 0.018 0.000 1.003 360 R HN 2.485 nan 8.270 nan 0.000 0.454 361 G N 0.936 109.751 108.800 0.026 0.000 2.777 361 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 361 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 361 G C 0.592 175.543 174.900 0.085 0.000 1.177 361 G CA 0.199 45.324 45.100 0.041 0.000 0.775 361 G HN 0.997 nan 8.290 nan 0.000 0.613 362 R N 0.718 121.269 120.500 0.085 0.000 2.092 362 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 362 R C 2.281 178.681 176.300 0.166 0.000 1.119 362 R CA 1.905 58.096 56.100 0.152 0.000 0.970 362 R CB -0.250 30.115 30.300 0.109 0.000 0.864 362 R HN 0.792 nan 8.270 nan 0.000 0.440 363 E N 0.439 120.697 120.200 0.097 0.000 2.033 363 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 363 E C 1.352 177.994 176.600 0.069 0.000 1.011 363 E CA 1.792 58.233 56.400 0.067 0.000 0.815 363 E CB -0.078 29.648 29.700 0.044 0.000 0.755 363 E HN 0.347 nan 8.360 nan 0.000 0.451 364 N N -0.062 118.688 118.700 0.085 0.000 2.244 364 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 364 N C 1.497 177.073 175.510 0.110 0.000 1.016 364 N CA 0.865 53.962 53.050 0.077 0.000 0.866 364 N CB -0.544 37.987 38.487 0.073 0.000 0.980 364 N HN 0.235 nan 8.380 nan 0.000 0.430 365 F N 2.054 122.011 119.950 0.012 0.000 2.102 365 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 365 F C 2.006 177.814 175.800 0.014 0.000 1.105 365 F CA 1.468 59.477 58.000 0.016 0.000 1.239 365 F CB -0.284 38.727 39.000 0.018 0.000 0.991 365 F HN 0.044 nan 8.300 nan 0.000 0.474 366 E N 0.291 120.399 120.200 -0.153 0.000 2.106 366 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 366 E C 2.353 178.841 176.600 -0.186 0.000 0.984 366 E CA 1.512 57.759 56.400 -0.255 0.000 0.806 366 E CB -0.224 29.431 29.700 -0.075 0.000 0.750 366 E HN 0.480 nan 8.360 nan 0.000 0.458 367 I N 0.944 121.457 120.570 -0.094 0.000 2.179 367 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 367 I C 2.282 178.347 176.117 -0.087 0.000 1.088 367 I CA 1.071 62.330 61.300 -0.068 0.000 1.357 367 I CB -0.204 37.780 38.000 -0.028 0.000 1.051 367 I HN 0.101 nan 8.210 nan 0.000 0.409 368 L N -0.343 120.827 121.223 -0.088 0.000 2.131 368 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 368 L C 2.656 179.448 176.870 -0.130 0.000 1.092 368 L CA 1.336 56.129 54.840 -0.078 0.000 0.759 368 L CB -0.440 41.606 42.059 -0.022 0.000 0.903 368 L HN 0.294 nan 8.230 nan 0.000 0.435 369 M N -0.572 118.877 119.600 -0.251 0.000 2.108 369 M HA -0.230 4.250 4.480 -0.000 0.000 0.261 369 M C 2.291 178.505 176.300 -0.143 0.000 1.066 369 M CA 1.795 56.947 55.300 -0.248 0.000 1.107 369 M CB -0.374 31.985 32.600 -0.402 0.000 1.356 369 M HN 0.172 nan 8.290 nan 0.000 0.406 370 K N 0.404 120.728 120.400 -0.127 0.000 2.057 370 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 370 K C 1.922 178.486 176.600 -0.060 0.000 1.050 370 K CA 1.098 57.337 56.287 -0.081 0.000 0.935 370 K CB -0.311 32.148 32.500 -0.069 0.000 0.715 370 K HN 0.366 nan 8.250 nan 0.000 0.439 371 L N 1.342 122.530 121.223 -0.059 0.000 2.083 371 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 371 L C 2.719 179.565 176.870 -0.040 0.000 1.083 371 L CA 1.150 55.965 54.840 -0.043 0.000 0.752 371 L CB -0.451 41.586 42.059 -0.037 0.000 0.899 371 L HN 0.202 nan 8.230 nan 0.000 0.433 372 K N 0.742 121.113 120.400 -0.048 0.000 2.057 372 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 372 K C 1.886 178.465 176.600 -0.036 0.000 1.049 372 K CA 1.590 57.853 56.287 -0.040 0.000 0.931 372 K CB 0.040 32.516 32.500 -0.041 0.000 0.714 372 K HN 0.355 nan 8.250 nan 0.000 0.440 373 E N -0.025 120.150 120.200 -0.042 0.000 2.110 373 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 373 E C 2.033 178.617 176.600 -0.028 0.000 0.988 373 E CA 1.489 57.869 56.400 -0.034 0.000 0.804 373 E CB 0.069 29.746 29.700 -0.038 0.000 0.745 373 E HN 0.223 nan 8.360 nan 0.000 0.458 374 S N 0.832 116.514 115.700 -0.029 0.000 2.355 374 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 374 S C 1.995 176.582 174.600 -0.021 0.000 1.031 374 S CA 0.670 58.855 58.200 -0.024 0.000 0.993 374 S CB -0.214 62.971 63.200 -0.025 0.000 0.859 374 S HN 0.194 nan 8.310 nan 0.000 0.453 375 L N 1.263 122.472 121.223 -0.023 0.000 2.013 375 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 375 L C 2.614 179.473 176.870 -0.019 0.000 1.073 375 L CA 1.592 56.419 54.840 -0.022 0.000 0.753 375 L CB -0.626 41.419 42.059 -0.025 0.000 0.890 375 L HN 0.380 nan 8.230 nan 0.000 0.432 376 E N -0.140 120.049 120.200 -0.019 0.000 2.110 376 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 376 E C 2.316 178.908 176.600 -0.014 0.000 0.988 376 E CA 1.009 57.399 56.400 -0.016 0.000 0.804 376 E CB -0.077 29.614 29.700 -0.016 0.000 0.745 376 E HN 0.432 nan 8.360 nan 0.000 0.458 377 L N 0.114 121.328 121.223 -0.014 0.000 2.056 377 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 377 L C 2.482 179.345 176.870 -0.011 0.000 1.078 377 L CA 0.968 55.801 54.840 -0.012 0.000 0.749 377 L CB -0.274 41.777 42.059 -0.013 0.000 0.901 377 L HN 0.242 nan 8.230 nan 0.000 0.433 378 M N -0.871 118.721 119.600 -0.013 0.000 2.213 378 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 378 M C 1.740 178.033 176.300 -0.011 0.000 1.062 378 M CA 1.664 56.957 55.300 -0.012 0.000 1.105 378 M CB -0.393 32.199 32.600 -0.013 0.000 1.385 378 M HN 0.252 nan 8.290 nan 0.000 0.417 379 E N -0.033 120.160 120.200 -0.011 0.000 2.442 379 E HA 0.225 4.575 4.350 -0.000 0.000 0.195 379 E C 0.570 177.165 176.600 -0.008 0.000 1.030 379 E CA 0.262 56.656 56.400 -0.010 0.000 0.869 379 E CB 0.481 30.174 29.700 -0.011 0.000 0.857 379 E HN 0.393 nan 8.360 nan 0.000 0.505 380 L N 0.000 121.218 121.223 -0.008 0.000 2.949 380 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 380 L CA 0.000 nan 54.840 nan 0.000 0.813 380 L CB 0.000 nan 42.059 nan 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502