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 3c94_1_B DATA FIRST_RESID 174 DATA SEQUENCE DIPF 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 174 D HA 0.000 nan 4.640 nan 0.000 0.175 174 D C 0.000 176.254 176.300 -0.077 0.000 2.045 174 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 174 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 175 I N -0.705 119.807 120.570 -0.096 0.000 2.769 175 I HA 0.671 4.842 4.170 0.000 0.000 0.298 175 I C -1.784 174.237 176.117 -0.161 0.000 1.128 175 I CA -1.736 59.464 61.300 -0.168 0.000 1.031 175 I CB 1.933 39.807 38.000 -0.210 0.000 1.235 175 I HN 0.079 nan 8.210 nan 0.000 0.423 176 P HA 0.247 nan 4.420 nan 0.000 0.235 176 P C -0.519 176.795 177.300 0.024 0.000 1.177 176 P CA 0.767 63.815 63.100 -0.086 0.000 0.785 176 P CB 0.023 31.714 31.700 -0.016 0.000 0.885 177 F N 0.000 119.950 119.950 -0.000 0.000 2.286 177 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 177 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 177 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 177 F HN 0.000 nan 8.300 nan 0.000 0.574