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 1nkf_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKDGDGYISA AEAAAQ 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 1 D HA 0.000 4.649 4.640 0.015 0.000 0.175 1 D C 0.000 176.309 176.300 0.016 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 K N 2.915 123.327 120.400 0.019 0.000 2.437 2 K HA 0.064 4.392 4.320 0.013 0.000 0.205 2 K C -1.073 175.539 176.600 0.020 0.000 1.026 2 K CA 0.223 56.520 56.287 0.016 0.000 1.153 2 K CB -0.105 32.403 32.500 0.013 0.000 0.863 2 K HN 0.282 8.546 8.250 0.023 0.000 0.502 3 D N -0.790 119.627 120.400 0.028 0.000 2.474 3 D HA 0.070 4.723 4.640 0.021 0.000 0.213 3 D C -0.058 176.260 176.300 0.030 0.000 1.120 3 D CA -0.075 53.942 54.000 0.028 0.000 0.836 3 D CB 0.590 41.411 40.800 0.036 0.000 1.019 3 D HN -0.178 8.635 8.370 0.033 -0.424 0.507 4 G N -0.101 108.718 108.800 0.031 0.000 2.221 4 G HA2 -0.372 3.604 3.960 0.027 0.000 0.265 4 G HA3 -0.372 3.602 3.960 0.023 0.000 0.265 4 G C 0.293 175.218 174.900 0.043 0.000 1.041 4 G CA 0.835 45.953 45.100 0.030 0.000 0.807 4 G HN -0.134 8.216 8.290 0.030 -0.043 0.502 5 D N -1.153 119.286 120.400 0.065 0.000 2.597 5 D HA 0.045 4.725 4.640 0.067 0.000 0.261 5 D C 1.186 177.581 176.300 0.158 0.000 1.023 5 D CA -0.042 54.013 54.000 0.091 0.000 0.927 5 D CB 2.109 42.960 40.800 0.086 0.000 1.168 5 D HN 0.360 9.216 8.370 0.068 -0.446 0.491 6 G N -0.023 108.878 108.800 0.170 0.000 2.198 6 G HA2 -0.258 3.720 3.960 0.030 0.000 0.156 6 G HA3 -0.258 3.814 3.960 0.187 0.000 0.156 6 G C -1.631 173.309 174.900 0.066 0.000 1.012 6 G CA -0.140 45.041 45.100 0.135 0.000 0.692 6 G HN 0.199 8.980 8.290 0.132 -0.412 0.492 7 Y N -1.147 119.153 120.300 -0.000 0.000 2.492 7 Y HA 0.078 4.628 4.550 -0.000 0.000 0.346 7 Y C -1.674 174.226 175.900 -0.000 0.000 0.997 7 Y CA -0.958 57.142 58.100 -0.000 0.000 1.025 7 Y CB 3.551 42.011 38.460 -0.000 0.000 1.263 7 Y HN -0.904 8.060 8.280 0.292 -0.509 0.454 8 I N 2.698 123.330 120.570 0.104 0.000 2.378 8 I HA 0.167 4.621 4.170 0.066 -0.245 0.291 8 I C -0.470 175.691 176.117 0.073 0.000 0.992 8 I CA -1.087 60.252 61.300 0.065 0.000 1.154 8 I CB 2.322 40.334 38.000 0.020 0.000 1.315 8 I HN 0.024 8.269 8.210 0.058 0.000 0.448 9 S N 7.579 123.315 115.700 0.061 0.000 2.686 9 S HA 0.180 4.685 4.470 0.059 0.000 0.270 9 S C 0.678 175.297 174.600 0.032 0.000 1.194 9 S CA -0.861 57.368 58.200 0.049 0.000 0.990 9 S CB 1.141 64.363 63.200 0.037 0.000 1.029 9 S HN 0.609 9.374 8.310 0.055 -0.422 0.560 10 A N 2.471 125.307 122.820 0.026 0.000 1.836 10 A HA -0.271 4.059 4.320 0.018 0.000 0.215 10 A C 1.555 179.148 177.584 0.015 0.000 1.214 10 A CA 3.606 55.654 52.037 0.018 0.000 0.636 10 A CB -0.997 18.012 19.000 0.015 0.000 0.847 10 A HN 0.505 8.671 8.150 0.027 0.000 0.451 11 A N -2.761 120.066 122.820 0.013 0.000 2.084 11 A HA -0.207 4.118 4.320 0.009 0.000 0.221 11 A C 2.088 179.679 177.584 0.012 0.000 1.161 11 A CA 2.438 54.482 52.037 0.011 0.000 0.653 11 A CB -0.946 18.059 19.000 0.009 0.000 0.802 11 A HN 0.234 8.392 8.150 0.013 0.000 0.457 12 E N -1.066 119.144 120.200 0.016 0.000 2.008 12 E HA -0.227 4.132 4.350 0.015 0.000 0.191 12 E C 2.232 178.841 176.600 0.014 0.000 0.986 12 E CA 2.389 58.800 56.400 0.018 0.000 0.807 12 E CB -0.198 29.518 29.700 0.026 0.000 0.766 12 E HN -0.069 8.142 8.360 0.019 0.160 0.450 13 A N 0.021 122.850 122.820 0.015 0.000 1.971 13 A HA -0.331 3.993 4.320 0.007 0.000 0.222 13 A C 1.661 179.249 177.584 0.006 0.000 1.182 13 A CA 2.808 54.850 52.037 0.009 0.000 0.649 13 A CB -0.586 18.419 19.000 0.008 0.000 0.818 13 A HN 0.648 8.687 8.150 0.019 0.122 0.458 14 A N -1.703 121.122 122.820 0.007 0.000 1.948 14 A HA -0.283 4.039 4.320 0.004 0.000 0.220 14 A C 1.459 179.046 177.584 0.004 0.000 1.177 14 A CA 2.061 54.101 52.037 0.005 0.000 0.636 14 A CB 0.104 19.107 19.000 0.006 0.000 0.815 14 A HN -0.275 7.866 8.150 0.009 0.014 0.449 15 A N -3.486 119.338 122.820 0.006 0.000 2.147 15 A HA 0.014 4.337 4.320 0.004 0.000 0.211 15 A C 0.346 177.933 177.584 0.004 0.000 1.160 15 A CA 0.706 52.746 52.037 0.005 0.000 0.781 15 A CB 0.679 19.682 19.000 0.006 0.000 0.842 15 A HN 0.372 8.374 8.150 0.007 0.153 0.475 16 Q N 0.000 119.802 119.800 0.004 0.000 2.315 16 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 16 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 16 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 16 Q HN 0.000 8.089 8.270 0.005 0.184 0.481