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 3k23_1_F DATA FIRST_RESID 741 DATA SEQUENCE ENALLRYLLD 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 741 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 741 E C 0.000 176.609 176.600 0.015 0.000 1.382 741 E CA 0.000 56.406 56.400 0.010 0.000 0.976 741 E CB 0.000 29.705 29.700 0.008 0.000 0.812 742 N N -0.185 118.523 118.700 0.014 0.000 2.738 742 N HA -0.145 4.595 4.740 0.001 0.000 0.249 742 N C 0.940 176.468 175.510 0.030 0.000 1.047 742 N CA 1.551 54.613 53.050 0.019 0.000 0.707 742 N CB -1.943 36.555 38.487 0.018 0.000 0.937 742 N HN 1.330 9.710 8.380 -0.000 0.000 0.545 743 A N -0.366 122.472 122.820 0.029 0.000 1.933 743 A HA -0.084 4.236 4.320 0.001 0.000 0.218 743 A C 2.165 179.796 177.584 0.078 0.000 1.175 743 A CA 1.480 53.544 52.037 0.046 0.000 0.628 743 A CB -0.181 18.834 19.000 0.025 0.000 0.814 743 A HN 0.314 8.464 8.150 -0.000 0.000 0.444 744 L N -0.591 120.665 121.223 0.055 0.000 1.976 744 L HA -0.130 4.210 4.340 0.001 0.000 0.209 744 L C 2.257 179.196 176.870 0.115 0.000 1.071 744 L CA 2.194 57.081 54.840 0.079 0.000 0.746 744 L CB -0.778 41.304 42.059 0.038 0.000 0.890 744 L HN 0.356 8.586 8.230 -0.000 0.000 0.432 745 L N 0.152 121.417 121.223 0.070 0.000 2.079 745 L HA -0.188 4.152 4.340 0.001 0.000 0.210 745 L C 2.843 179.747 176.870 0.057 0.000 1.081 745 L CA 2.564 57.437 54.840 0.055 0.000 0.752 745 L CB -1.161 40.918 42.059 0.034 0.000 0.896 745 L HN 0.352 8.582 8.230 -0.000 0.000 0.433 746 R N -1.260 119.281 120.500 0.068 0.000 2.115 746 R HA -0.185 4.155 4.340 0.001 0.000 0.226 746 R C 2.152 178.502 176.300 0.083 0.000 1.100 746 R CA 1.611 57.747 56.100 0.060 0.000 0.980 746 R CB -2.052 28.282 30.300 0.057 0.000 0.875 746 R HN 0.708 8.978 8.270 -0.000 0.000 0.445 747 Y N 0.926 121.226 120.300 -0.000 0.000 2.220 747 Y HA 0.111 4.661 4.550 -0.000 0.000 0.291 747 Y C 1.748 177.648 175.900 -0.000 0.000 1.129 747 Y CA 1.424 59.524 58.100 -0.000 0.000 1.161 747 Y CB 0.041 38.501 38.460 -0.000 0.000 0.997 747 Y HN 0.127 8.407 8.280 -0.000 0.000 0.522 748 L N 0.247 121.455 121.223 -0.024 0.000 2.675 748 L HA -0.006 4.334 4.340 0.001 0.000 0.239 748 L C 1.183 177.993 176.870 -0.099 0.000 1.151 748 L CA 0.195 54.972 54.840 -0.104 0.000 0.905 748 L CB -0.256 41.820 42.059 0.029 0.000 1.057 748 L HN 0.343 8.573 8.230 -0.000 0.000 0.435 749 L N -0.802 120.366 121.223 -0.093 0.000 2.519 749 L HA 0.195 4.536 4.340 0.001 0.000 0.194 749 L C 1.509 178.324 176.870 -0.091 0.000 1.072 749 L CA 0.522 55.321 54.840 -0.069 0.000 0.845 749 L CB -0.412 41.628 42.059 -0.031 0.000 1.138 749 L HN 0.232 8.462 8.230 -0.000 0.000 0.487 750 D N 0.000 120.342 120.400 -0.096 0.000 6.856 750 D HA 0.000 4.640 4.640 0.001 0.000 0.175 750 D CA 0.000 53.945 54.000 -0.092 0.000 0.868 750 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 750 D HN 0.000 8.370 8.370 -0.000 0.000 0.683