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 1kap_1_I DATA FIRST_RESID 751 DATA SEQUENCE GSNS 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 751 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 751 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 751 G C 0.000 174.900 174.900 -0.000 0.000 0.946 751 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 752 S N 0.175 115.875 115.700 -0.000 0.000 3.880 752 S HA -0.152 4.318 4.470 -0.000 0.000 0.658 752 S C -0.563 174.037 174.600 -0.000 0.000 0.597 752 S CA 0.067 58.267 58.200 -0.000 0.000 1.420 752 S CB -0.676 62.524 63.200 -0.000 0.000 0.821 752 S HN 0.291 8.601 8.310 -0.000 0.000 0.914 753 N N 3.918 122.618 118.700 -0.000 0.000 2.426 753 N HA 0.286 5.026 4.740 -0.000 0.000 0.257 753 N C -0.191 175.319 175.510 -0.000 0.000 1.002 753 N CA -0.437 52.613 53.050 -0.000 0.000 0.942 753 N CB 0.765 39.252 38.487 -0.000 0.000 1.112 753 N HN 0.428 8.807 8.380 -0.000 0.000 0.499 754 S N 0.000 115.700 115.700 -0.000 0.000 2.498 754 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 754 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 754 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 754 S HN 0.000 8.310 8.310 -0.000 0.000 0.517