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 3d9n_1_Y DATA FIRST_RESID -1 DATA SEQUENCE PXYXPTSP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -1 P C 0.000 177.319 177.300 0.032 0.000 1.155 -1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 -1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 4 T N -2.805 111.618 114.554 -0.218 0.000 2.949 4 T HA 0.634 4.984 4.350 -0.000 0.000 0.287 4 T C 0.036 174.707 174.700 -0.048 0.000 1.034 4 T CA -0.729 61.301 62.100 -0.117 0.000 1.018 4 T CB 1.950 70.737 68.868 -0.136 0.000 1.135 4 T HN 0.141 nan 8.240 nan 0.000 0.532 5 S N 2.044 117.728 115.700 -0.027 0.000 2.549 5 S HA 0.412 4.882 4.470 -0.000 0.000 0.283 5 S C -1.389 173.214 174.600 0.005 0.000 1.320 5 S CA -1.001 57.198 58.200 -0.002 0.000 1.058 5 S CB -0.732 62.466 63.200 -0.004 0.000 0.882 5 S HN 0.764 nan 8.310 nan 0.000 0.498 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P CA 0.000 63.117 63.100 0.028 0.000 0.800 6 P CB 0.000 31.725 31.700 0.041 0.000 0.726