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 2ot0_1_G DATA FIRST_RESID 498 DATA SEQUENCE DEWD 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 498 D HA 0.000 nan 4.640 nan 0.000 0.175 498 D C 0.000 176.364 176.300 0.106 0.000 2.045 498 D CA 0.000 54.044 54.000 0.073 0.000 0.868 498 D CB 0.000 40.840 40.800 0.067 0.000 0.688 499 E N -0.184 120.127 120.200 0.184 0.000 2.633 499 E HA 0.063 4.414 4.350 0.001 0.000 0.214 499 E C 0.740 177.460 176.600 0.200 0.000 0.898 499 E CA -0.263 56.238 56.400 0.167 0.000 1.422 499 E CB 0.930 30.723 29.700 0.156 0.000 1.398 499 E HN 0.303 nan 8.360 nan 0.000 0.752 500 W N 2.729 124.029 121.300 -0.000 0.000 2.417 500 W HA -0.002 4.658 4.660 -0.000 0.000 0.322 500 W C 1.450 177.969 176.519 -0.000 0.000 1.166 500 W CA 0.990 58.335 57.345 -0.000 0.000 1.296 500 W CB -0.671 28.789 29.460 -0.000 0.000 1.198 500 W HN -0.045 nan 8.180 nan 0.000 0.457 501 D N 0.000 120.566 120.400 0.276 0.000 6.856 501 D HA 0.000 4.640 4.640 0.001 0.000 0.175 501 D CA 0.000 54.088 54.000 0.147 0.000 0.868 501 D CB 0.000 40.872 40.800 0.120 0.000 0.688 501 D HN 0.000 nan 8.370 nan 0.000 0.683