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 3dg1_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSTNVG 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 S N 0.649 116.349 115.700 -0.000 0.000 2.547 2 S HA 0.846 5.316 4.470 -0.000 0.000 0.281 2 S C -1.257 173.343 174.600 -0.000 0.000 1.118 2 S CA -0.304 57.896 58.200 -0.000 0.000 0.947 2 S CB 1.790 64.990 63.200 -0.000 0.000 1.053 2 S HN 0.929 9.239 8.310 -0.000 0.000 0.482 3 T N 3.944 118.498 114.554 -0.000 0.000 2.879 3 T HA 0.477 4.827 4.350 -0.000 0.000 0.290 3 T C -1.090 173.610 174.700 -0.000 0.000 0.993 3 T CA -0.661 61.439 62.100 -0.000 0.000 0.975 3 T CB 1.195 70.063 68.868 -0.000 0.000 0.981 3 T HN 0.620 8.860 8.240 -0.000 0.000 0.439 4 N N 1.748 120.448 118.700 -0.000 0.000 2.296 4 N HA 0.620 5.360 4.740 -0.000 0.000 0.294 4 N C -1.581 173.929 175.510 -0.000 0.000 1.033 4 N CA -0.512 52.538 53.050 -0.000 0.000 0.839 4 N CB 1.399 39.886 38.487 -0.000 0.000 1.395 4 N HN 0.315 8.695 8.380 -0.000 0.000 0.479 5 V N 2.490 122.404 119.914 -0.000 0.000 2.447 5 V HA 0.951 5.071 4.120 -0.000 0.000 0.292 5 V C 0.483 176.577 176.094 -0.000 0.000 1.021 5 V CA -0.104 62.196 62.300 -0.000 0.000 0.850 5 V CB 0.523 32.346 31.823 -0.000 0.000 1.005 5 V HN 0.973 9.163 8.190 -0.000 0.000 0.426 6 G N 0.000 108.800 108.800 -0.000 0.000 5.446 6 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 6 G HN 0.000 8.290 8.290 -0.000 0.000 0.925