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_R 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 0.500 4.920 4.420 -0.000 0.000 0.201 747 P C 1.545 178.845 177.300 -0.000 0.000 1.038 747 P CA 1.736 64.836 63.100 -0.000 0.000 0.756 747 P CB -0.802 30.898 31.700 -0.000 0.000 0.626 748 A N -0.934 121.886 122.820 -0.000 0.000 5.568 748 A HA 0.180 4.500 4.320 -0.000 0.000 0.322 748 A C 0.651 178.235 177.584 -0.000 0.000 1.802 748 A CA 1.284 53.321 52.037 -0.000 0.000 0.727 748 A CB -1.967 17.033 19.000 -0.000 0.000 1.362 748 A HN 1.158 9.308 8.150 -0.000 0.000 0.396 749 G N -1.551 107.249 108.800 -0.000 0.000 2.715 749 G HA2 0.614 4.574 3.960 -0.000 0.000 0.297 749 G HA3 0.614 4.574 3.960 -0.000 0.000 0.297 749 G C -2.832 172.068 174.900 -0.000 0.000 1.386 749 G CA 0.141 45.240 45.100 -0.000 0.000 1.157 749 G HN 0.826 9.116 8.290 -0.000 0.000 0.585 750 P HA 0.368 4.788 4.420 -0.000 0.000 0.269 750 P C -2.359 174.941 177.300 -0.000 0.000 1.209 750 P CA -0.849 62.251 63.100 -0.000 0.000 0.776 750 P CB 0.112 31.812 31.700 -0.000 0.000 0.876 751 P HA 0.164 4.584 4.420 -0.000 0.000 0.260 751 P C 0.386 177.686 177.300 -0.000 0.000 1.207 751 P CA 0.438 63.538 63.100 -0.000 0.000 0.780 751 P CB 0.421 32.121 31.700 -0.000 0.000 0.789 752 G N 1.581 110.381 108.800 -0.000 0.000 2.710 752 G HA2 0.682 4.642 3.960 -0.000 0.000 0.198 752 G HA3 0.682 4.642 3.960 -0.000 0.000 0.198 752 G C -0.246 174.654 174.900 -0.000 0.000 1.797 752 G CA 0.355 45.455 45.100 -0.000 0.000 0.759 752 G HN 0.755 9.045 8.290 -0.000 0.000 0.808 753 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