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_S 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 0.000 176.187 176.300 -0.189 0.000 2.045 353 D CA 0.000 53.931 54.000 -0.115 0.000 0.868 353 D CB 0.000 40.704 40.800 -0.160 0.000 0.688 354 T N 1.538 115.892 114.554 -0.334 0.000 2.829 354 T HA 0.630 4.980 4.350 0.000 0.000 0.282 354 T C -0.672 173.690 174.700 -0.563 0.000 0.990 354 T CA -0.339 61.572 62.100 -0.314 0.000 1.028 354 T CB 0.445 69.185 68.868 -0.215 0.000 0.951 354 T HN 0.134 nan 8.240 nan 0.000 0.460 355 Y N 0.542 120.685 120.300 -0.261 0.000 2.570 355 Y HA 0.562 5.112 4.550 0.000 0.000 0.345 355 Y C -0.801 174.834 175.900 -0.442 0.000 1.014 355 Y CA -1.472 56.508 58.100 -0.201 0.000 1.063 355 Y CB 1.484 39.893 38.460 -0.086 0.000 1.272 355 Y HN 0.571 nan 8.280 nan 0.000 0.477 356 Y N 2.078 122.480 120.300 0.169 0.000 2.338 356 Y HA 0.413 4.963 4.550 0.000 0.000 0.328 356 Y C -0.771 175.190 175.900 0.102 0.000 0.965 356 Y CA -0.860 57.305 58.100 0.108 0.000 1.208 356 Y CB 1.453 39.950 38.460 0.062 0.000 1.132 356 Y HN 0.407 nan 8.280 nan 0.000 0.469 357 L N 4.673 126.007 121.223 0.184 0.000 2.278 357 L HA 0.320 4.660 4.340 0.000 0.000 0.287 357 L C 0.060 177.011 176.870 0.136 0.000 1.072 357 L CA -0.145 54.775 54.840 0.133 0.000 0.819 357 L CB 0.831 42.943 42.059 0.089 0.000 1.176 357 L HN 0.656 nan 8.230 nan 0.000 0.435 358 Q N 3.731 123.595 119.800 0.107 0.000 2.313 358 Q HA 0.464 4.804 4.340 0.000 0.000 0.266 358 Q C -1.506 174.536 176.000 0.069 0.000 0.989 358 Q CA -0.246 55.602 55.803 0.076 0.000 0.890 358 Q CB 0.837 29.607 28.738 0.054 0.000 1.200 358 Q HN 0.627 nan 8.270 nan 0.000 0.396 359 V N 5.440 125.392 119.914 0.064 0.000 2.524 359 V HA 0.355 4.475 4.120 0.000 0.000 0.297 359 V C -0.687 175.433 176.094 0.043 0.000 1.035 359 V CA -0.876 61.470 62.300 0.076 0.000 0.867 359 V CB 1.605 33.520 31.823 0.153 0.000 1.004 359 V HN 0.882 nan 8.190 nan 0.000 0.426 360 R N 3.215 123.737 120.500 0.036 0.000 2.297 360 R HA 0.809 5.149 4.340 0.000 0.000 0.308 360 R C 0.211 176.533 176.300 0.036 0.000 1.029 360 R CA 0.253 56.365 56.100 0.020 0.000 0.929 360 R CB 1.460 31.767 30.300 0.011 0.000 1.046 360 R HN 1.369 nan 8.270 nan 0.000 0.461 361 G N 1.836 110.652 108.800 0.027 0.000 2.907 361 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 361 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 361 G C -0.072 174.885 174.900 0.095 0.000 1.115 361 G CA -0.135 44.993 45.100 0.046 0.000 0.760 361 G HN 0.791 nan 8.290 nan 0.000 0.620 362 R N 0.538 121.096 120.500 0.097 0.000 2.115 362 R HA -0.013 4.327 4.340 0.000 0.000 0.226 362 R C 2.314 178.721 176.300 0.178 0.000 1.100 362 R CA 1.794 57.999 56.100 0.176 0.000 0.980 362 R CB -0.172 30.203 30.300 0.127 0.000 0.875 362 R HN 0.768 nan 8.270 nan 0.000 0.445 363 E N 0.334 120.596 120.200 0.103 0.000 2.023 363 E HA -0.239 4.111 4.350 0.000 0.000 0.196 363 E C 1.240 177.881 176.600 0.068 0.000 1.003 363 E CA 1.697 58.138 56.400 0.068 0.000 0.809 363 E CB -0.028 29.699 29.700 0.045 0.000 0.755 363 E HN 0.323 nan 8.360 nan 0.000 0.449 364 N N -0.089 118.661 118.700 0.084 0.000 2.309 364 N HA -0.123 4.617 4.740 0.000 0.000 0.182 364 N C 1.492 177.068 175.510 0.111 0.000 1.018 364 N CA 0.744 53.839 53.050 0.075 0.000 0.876 364 N CB -0.490 38.040 38.487 0.070 0.000 0.972 364 N HN 0.229 nan 8.380 nan 0.000 0.434 365 F N 2.496 122.453 119.950 0.012 0.000 2.075 365 F HA -0.114 4.413 4.527 -0.000 0.000 0.297 365 F C 2.055 177.863 175.800 0.013 0.000 1.113 365 F CA 1.424 59.433 58.000 0.015 0.000 1.218 365 F CB -0.177 38.834 39.000 0.017 0.000 0.984 365 F HN -0.074 nan 8.300 nan 0.000 0.472 366 E N 0.748 120.843 120.200 -0.176 0.000 2.051 366 E HA -0.199 4.151 4.350 0.000 0.000 0.192 366 E C 2.479 178.961 176.600 -0.196 0.000 0.991 366 E CA 1.800 58.033 56.400 -0.278 0.000 0.799 366 E CB -0.620 29.026 29.700 -0.089 0.000 0.748 366 E HN 0.519 nan 8.360 nan 0.000 0.449 367 I N 0.988 121.501 120.570 -0.095 0.000 2.179 367 I HA -0.276 3.894 4.170 0.000 0.000 0.242 367 I C 2.545 178.613 176.117 -0.081 0.000 1.088 367 I CA 0.884 62.143 61.300 -0.068 0.000 1.357 367 I CB -0.266 37.718 38.000 -0.027 0.000 1.051 367 I HN 0.031 nan 8.210 nan 0.000 0.409 368 L N -0.373 120.804 121.223 -0.077 0.000 2.083 368 L HA -0.243 4.097 4.340 0.000 0.000 0.209 368 L C 2.666 179.474 176.870 -0.103 0.000 1.083 368 L CA 1.384 56.188 54.840 -0.060 0.000 0.752 368 L CB -0.378 41.678 42.059 -0.004 0.000 0.899 368 L HN 0.300 nan 8.230 nan 0.000 0.433 369 M N -0.676 118.798 119.600 -0.210 0.000 2.117 369 M HA -0.243 4.237 4.480 0.000 0.000 0.262 369 M C 2.234 178.454 176.300 -0.134 0.000 1.065 369 M CA 1.801 56.973 55.300 -0.214 0.000 1.114 369 M CB -0.309 32.064 32.600 -0.379 0.000 1.361 369 M HN 0.143 nan 8.290 nan 0.000 0.408 370 K N 0.304 120.629 120.400 -0.124 0.000 2.097 370 K HA -0.056 4.264 4.320 0.000 0.000 0.205 370 K C 1.845 178.411 176.600 -0.057 0.000 1.050 370 K CA 0.989 57.228 56.287 -0.080 0.000 0.938 370 K CB -0.127 32.331 32.500 -0.070 0.000 0.718 370 K HN 0.318 nan 8.250 nan 0.000 0.442 371 L N 1.070 122.260 121.223 -0.055 0.000 2.056 371 L HA -0.152 4.188 4.340 0.000 0.000 0.207 371 L C 2.584 179.433 176.870 -0.036 0.000 1.078 371 L CA 1.141 55.958 54.840 -0.039 0.000 0.749 371 L CB -0.395 41.644 42.059 -0.032 0.000 0.901 371 L HN 0.160 nan 8.230 nan 0.000 0.433 372 K N 0.858 121.234 120.400 -0.041 0.000 2.032 372 K HA -0.242 4.078 4.320 0.000 0.000 0.209 372 K C 1.892 178.473 176.600 -0.032 0.000 1.048 372 K CA 1.828 58.094 56.287 -0.034 0.000 0.927 372 K CB -0.011 32.469 32.500 -0.034 0.000 0.712 372 K HN 0.297 nan 8.250 nan 0.000 0.441 373 E N 0.061 120.239 120.200 -0.037 0.000 2.118 373 E HA -0.145 4.205 4.350 0.000 0.000 0.195 373 E C 2.052 178.636 176.600 -0.026 0.000 0.992 373 E CA 1.636 58.017 56.400 -0.031 0.000 0.804 373 E CB 0.055 29.733 29.700 -0.036 0.000 0.741 373 E HN 0.277 nan 8.360 nan 0.000 0.458 374 S N 0.755 116.439 115.700 -0.027 0.000 2.368 374 S HA -0.095 4.375 4.470 0.000 0.000 0.224 374 S C 1.981 176.569 174.600 -0.020 0.000 1.029 374 S CA 0.613 58.800 58.200 -0.022 0.000 0.988 374 S CB -0.181 63.006 63.200 -0.023 0.000 0.838 374 S HN 0.184 nan 8.310 nan 0.000 0.462 375 L N 1.358 122.568 121.223 -0.021 0.000 2.013 375 L HA -0.209 4.131 4.340 0.000 0.000 0.212 375 L C 2.604 179.464 176.870 -0.017 0.000 1.073 375 L CA 1.553 56.381 54.840 -0.019 0.000 0.753 375 L CB -0.567 41.479 42.059 -0.022 0.000 0.890 375 L HN 0.380 nan 8.230 nan 0.000 0.432 376 E N -0.199 119.991 120.200 -0.017 0.000 2.118 376 E HA -0.246 4.104 4.350 0.000 0.000 0.195 376 E C 2.302 178.894 176.600 -0.012 0.000 0.992 376 E CA 1.068 57.459 56.400 -0.014 0.000 0.804 376 E CB -0.116 29.576 29.700 -0.014 0.000 0.741 376 E HN 0.451 nan 8.360 nan 0.000 0.458 377 L N 0.192 121.407 121.223 -0.013 0.000 2.083 377 L HA -0.191 4.149 4.340 0.000 0.000 0.209 377 L C 2.508 179.372 176.870 -0.010 0.000 1.083 377 L CA 0.984 55.817 54.840 -0.011 0.000 0.752 377 L CB -0.254 41.798 42.059 -0.012 0.000 0.899 377 L HN 0.249 nan 8.230 nan 0.000 0.433 378 M N -0.458 119.135 119.600 -0.012 0.000 2.132 378 M HA -0.173 4.307 4.480 0.000 0.000 0.263 378 M C 1.749 178.044 176.300 -0.010 0.000 1.065 378 M CA 1.588 56.881 55.300 -0.011 0.000 1.122 378 M CB -0.401 32.192 32.600 -0.012 0.000 1.365 378 M HN 0.304 nan 8.290 nan 0.000 0.411 379 E N 1.252 121.446 120.200 -0.010 0.000 2.476 379 E HA 0.133 4.483 4.350 0.000 0.000 0.191 379 E C 0.160 176.755 176.600 -0.007 0.000 1.064 379 E CA -0.054 56.341 56.400 -0.009 0.000 0.866 379 E CB -0.169 29.525 29.700 -0.010 0.000 0.952 379 E HN 0.362 nan 8.360 nan 0.000 0.492 380 L N 0.000 121.219 121.223 -0.007 0.000 2.949 380 L HA 0.000 4.340 4.340 0.000 0.000 0.249 380 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 380 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502