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 5apr_1_I DATA FIRST_RESID 3 DATA SEQUENCE PFCXLF 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.099 177.300 -0.335 0.000 1.155 3 P CA 0.000 62.987 63.100 -0.188 0.000 0.800 3 P CB 0.000 31.649 31.700 -0.084 0.000 0.726 4 F N 0.226 120.176 119.950 -0.000 0.000 2.470 4 F HA 0.763 5.290 4.527 -0.000 0.000 0.329 4 F C 0.718 176.518 175.800 -0.000 0.000 1.072 4 F CA -0.237 57.763 58.000 -0.000 0.000 0.989 4 F CB 1.583 40.583 39.000 -0.000 0.000 1.193 4 F HN 0.566 nan 8.300 nan 0.000 0.481 8 F N 0.000 119.958 119.950 0.014 0.000 2.286 8 F HA 0.000 4.527 4.527 0.000 0.000 0.279 8 F CA 0.000 58.007 58.000 0.012 0.000 1.383 8 F CB 0.000 nan 39.000 nan 0.000 1.145 8 F HN 0.000 nan 8.300 nan 0.000 0.574