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 1kyj_1_A DATA FIRST_RESID 1 DATA SEQUENCE STTAV 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 T N 0.443 114.997 114.554 -0.000 0.000 2.902 2 T HA 0.301 4.651 4.350 -0.000 0.000 0.287 2 T C -0.364 174.336 174.700 -0.000 0.000 1.048 2 T CA -0.822 61.278 62.100 -0.000 0.000 0.941 2 T CB 0.393 69.261 68.868 -0.000 0.000 1.432 2 T HN 0.005 8.245 8.240 -0.000 0.000 0.586 3 T N -1.152 113.402 114.554 -0.000 0.000 2.902 3 T HA 0.211 4.561 4.350 -0.000 0.000 0.283 3 T C -0.320 174.380 174.700 -0.000 0.000 1.009 3 T CA -0.873 61.227 62.100 -0.000 0.000 1.051 3 T CB 0.480 69.348 68.868 -0.000 0.000 0.999 3 T HN -0.073 8.167 8.240 -0.000 0.000 0.474 4 A N 5.101 127.921 122.820 -0.000 0.000 3.037 4 A HA 0.082 4.402 4.320 -0.000 0.000 0.192 4 A C -0.556 177.028 177.584 -0.000 0.000 2.048 4 A CA -0.033 52.004 52.037 -0.000 0.000 0.928 4 A CB 0.006 19.006 19.000 -0.000 0.000 1.895 4 A HN 0.000 8.150 8.150 -0.000 0.000 0.777 5 V N 0.000 119.914 119.914 -0.000 0.000 0.000 5 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 5 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 5 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 5 V HN 0.000 8.190 8.190 -0.000 0.000 0.000