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 1eak_1_P DATA FIRST_RESID 746 DATA SEQUENCE GPAGPPGA 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 746 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 746 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 746 G C 0.000 174.900 174.900 -0.000 0.000 0.946 746 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 747 P HA 0.190 4.610 4.420 -0.000 0.000 0.201 747 P C 2.335 179.635 177.300 -0.000 0.000 0.995 747 P CA 1.864 64.964 63.100 -0.000 0.000 0.866 747 P CB -0.456 31.244 31.700 -0.000 0.000 0.652 748 A N -0.504 122.316 122.820 -0.000 0.000 1.745 748 A HA -0.082 4.238 4.320 -0.000 0.000 0.339 748 A C 1.188 178.772 177.584 -0.000 0.000 4.536 748 A CA 2.821 54.858 52.037 -0.000 0.000 1.018 748 A CB -1.834 17.166 19.000 -0.000 0.000 0.591 748 A HN 1.174 9.324 8.150 -0.000 0.000 0.481 749 G N -3.626 105.174 108.800 -0.000 0.000 2.316 749 G HA2 0.446 4.406 3.960 -0.000 0.000 0.468 749 G HA3 0.446 4.406 3.960 -0.000 0.000 0.468 749 G C -3.079 171.821 174.900 -0.000 0.000 1.523 749 G CA -0.287 44.813 45.100 -0.000 0.000 0.972 749 G HN 0.803 9.093 8.290 -0.000 0.000 0.667 750 P HA 0.395 4.815 4.420 -0.000 0.000 0.267 750 P C -2.103 175.197 177.300 -0.000 0.000 1.205 750 P CA -0.590 62.510 63.100 -0.000 0.000 0.765 750 P CB 0.028 31.728 31.700 -0.000 0.000 0.828 751 P HA 0.400 4.820 4.420 -0.000 0.000 0.265 751 P C 0.002 177.302 177.300 -0.000 0.000 1.193 751 P CA 0.433 63.533 63.100 -0.000 0.000 0.765 751 P CB 0.432 32.132 31.700 -0.000 0.000 0.823 752 G N 0.298 109.098 108.800 -0.000 0.000 2.326 752 G HA2 0.515 4.475 3.960 -0.000 0.000 0.478 752 G HA3 0.515 4.475 3.960 -0.000 0.000 0.478 752 G C -1.575 173.325 174.900 -0.000 0.000 1.551 752 G CA -0.182 44.918 45.100 -0.000 0.000 0.946 752 G HN 0.627 8.917 8.290 -0.000 0.000 0.671 753 A N 0.000 122.820 122.820 -0.000 0.000 2.254 753 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 753 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 753 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 753 A HN 0.000 8.150 8.150 -0.000 0.000 0.486