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 3h91_1_D DATA FIRST_RESID 20 DATA SEQUENCE LATKAARXS 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 20 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 20 L C 0.000 176.870 176.870 -0.000 0.000 1.165 20 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 20 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 21 A N 0.958 123.778 122.820 -0.000 0.000 2.409 21 A HA 0.568 4.888 4.320 -0.000 0.000 0.262 21 A C 0.207 177.791 177.584 -0.000 0.000 1.113 21 A CA 0.129 52.166 52.037 -0.000 0.000 0.790 21 A CB 0.668 19.668 19.000 -0.000 0.000 1.046 21 A HN 0.610 8.760 8.150 -0.000 0.000 0.496 22 T N 1.589 116.143 114.554 -0.000 0.000 2.749 22 T HA 0.525 4.875 4.350 -0.000 0.000 0.287 22 T C -0.456 174.244 174.700 -0.000 0.000 0.970 22 T CA -0.564 61.536 62.100 -0.000 0.000 0.980 22 T CB 0.095 68.963 68.868 -0.000 0.000 0.924 22 T HN 0.536 8.776 8.240 -0.000 0.000 0.456 23 K N 3.796 124.196 120.400 -0.000 0.000 2.527 23 K HA 0.597 4.917 4.320 -0.000 0.000 0.240 23 K C 0.013 176.613 176.600 -0.000 0.000 0.989 23 K CA -0.674 55.613 56.287 -0.000 0.000 0.985 23 K CB 1.514 34.014 32.500 -0.000 0.000 1.221 23 K HN 0.830 9.080 8.250 -0.000 0.000 0.458 24 A N 2.344 125.164 122.820 -0.000 0.000 2.511 24 A HA 0.538 4.858 4.320 -0.000 0.000 0.242 24 A C -0.102 177.482 177.584 -0.000 0.000 1.069 24 A CA 0.213 52.249 52.037 -0.000 0.000 0.763 24 A CB 0.254 19.254 19.000 -0.000 0.000 1.001 24 A HN 0.753 8.903 8.150 -0.000 0.000 0.498 25 A N 2.613 125.433 122.820 -0.000 0.000 2.609 25 A HA 0.802 5.122 4.320 -0.000 0.000 0.291 25 A C -0.180 177.404 177.584 -0.000 0.000 1.096 25 A CA -0.673 51.364 52.037 -0.000 0.000 0.684 25 A CB 1.100 20.100 19.000 -0.000 0.000 1.282 25 A HN 1.239 9.389 8.150 -0.000 0.000 0.412 28 S N 0.000 115.700 115.700 -0.000 0.000 2.498 28 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 28 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 28 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 28 S HN 0.000 8.310 8.310 -0.000 0.000 0.517