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 1g1g_1_B DATA FIRST_RESID 1160 DATA SEQUENCE TDYXR 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 1160 T HA 0.000 nan 4.350 nan 0.000 0.228 1160 T C 0.000 174.555 174.700 -0.241 0.000 1.109 1160 T CA 0.000 62.005 62.100 -0.159 0.000 1.349 1160 T CB 0.000 nan 68.868 nan 0.000 0.612 1161 D N -1.161 119.103 120.400 -0.228 0.000 2.388 1161 D HA 0.722 5.367 4.640 0.010 0.000 0.254 1161 D C -0.877 175.197 176.300 -0.376 0.000 1.111 1161 D CA 0.512 54.400 54.000 -0.187 0.000 0.993 1161 D CB 0.649 41.413 40.800 -0.061 0.000 1.118 1161 D HN 0.506 nan 8.370 nan 0.000 0.502 1164 R N 0.000 120.556 120.500 0.094 0.000 0.000 1164 R HA 0.000 4.346 4.340 0.010 0.000 0.000 1164 R CA 0.000 56.133 56.100 0.054 0.000 0.000 1164 R CB 0.000 30.324 30.300 0.040 0.000 0.000 1164 R HN 0.000 nan 8.270 nan 0.000 0.000