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 1csz_1_B DATA FIRST_RESID 1 DATA SEQUENCE TXETL 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 4 T N 0.166 114.720 114.554 -0.000 0.000 2.753 4 T HA 0.402 4.752 4.350 -0.000 0.000 0.297 4 T C 0.113 174.813 174.700 -0.000 0.000 0.981 4 T CA -0.151 61.950 62.100 -0.000 0.000 0.956 4 T CB 0.180 69.048 68.868 -0.000 0.000 0.936 4 T HN 0.050 8.290 8.240 -0.000 0.000 0.463 5 L N 0.000 121.223 121.223 -0.000 0.000 0.000 5 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 5 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 5 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 5 L HN 0.000 8.230 8.230 -0.000 0.000 0.000