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 1fqx_1_I DATA FIRST_RESID 203 DATA SEQUENCE FEF 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 203 F HA 0.000 nan 4.527 nan 0.000 0.279 203 F C 0.000 175.743 175.800 -0.094 0.000 0.967 203 F CA 0.000 57.950 58.000 -0.084 0.000 1.383 203 F CB 0.000 38.925 39.000 -0.125 0.000 1.145 204 E N 7.435 127.287 120.200 -0.580 0.000 2.451 204 E HA 0.333 4.683 4.350 0.000 0.000 0.295 204 E C -2.014 174.419 176.600 -0.279 0.000 0.966 204 E CA -0.307 55.754 56.400 -0.566 0.000 0.808 204 E CB 2.111 31.693 29.700 -0.196 0.000 1.242 204 E HN 0.660 nan 8.360 nan 0.000 0.412 205 F N 0.000 119.712 119.950 -0.397 0.000 2.286 205 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 205 F CA 0.000 57.899 58.000 -0.168 0.000 1.383 205 F CB 0.000 38.953 39.000 -0.078 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574