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 1g1f_1_B DATA FIRST_RESID 1159 DATA SEQUENCE ETDXXR 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 1159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1159 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1159 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1159 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 1160 T N -1.387 113.167 114.554 -0.000 0.000 3.188 1160 T HA 0.364 4.714 4.350 -0.000 0.000 0.250 1160 T C 0.038 174.738 174.700 -0.000 0.000 1.077 1160 T CA 0.203 62.303 62.100 -0.000 0.000 0.967 1160 T CB -0.266 68.602 68.868 -0.000 0.000 1.006 1160 T HN 0.264 8.504 8.240 -0.000 0.000 0.552 1164 R N 0.000 120.500 120.500 -0.000 0.000 2.786 1164 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1164 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1164 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 1164 R HN 0.000 8.270 8.270 -0.000 0.000 0.535