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_Z 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 0.000 177.317 177.300 0.029 0.000 1.155 -1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 -1 P CB 0.000 31.704 31.700 0.007 0.000 0.726 4 T N -1.516 112.945 114.554 -0.155 0.000 3.054 4 T HA 0.284 4.632 4.350 -0.003 0.000 0.255 4 T C 0.809 175.445 174.700 -0.106 0.000 1.035 4 T CA 0.501 62.543 62.100 -0.097 0.000 0.941 4 T CB -0.068 68.757 68.868 -0.072 0.000 1.026 4 T HN 0.285 nan 8.240 nan 0.000 0.533 5 S N 2.351 117.950 115.700 -0.169 0.000 2.589 5 S HA 0.466 4.934 4.470 -0.003 0.000 0.265 5 S C -1.804 172.759 174.600 -0.062 0.000 1.342 5 S CA -1.017 57.104 58.200 -0.132 0.000 1.005 5 S CB -0.575 62.506 63.200 -0.199 0.000 0.909 5 S HN 0.286 nan 8.310 nan 0.000 0.555 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 6 P CB 0.000 31.695 31.700 -0.009 0.000 0.726