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 1zpk_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 0.000 175.854 175.800 0.090 0.000 0.967 203 F CA 0.000 58.048 58.000 0.081 0.000 1.383 203 F CB 0.000 39.054 39.000 0.091 0.000 1.145 204 E N 6.307 126.183 120.200 -0.540 0.000 2.331 204 E HA 0.571 4.926 4.350 0.007 0.000 0.275 204 E C -1.853 174.511 176.600 -0.394 0.000 0.895 204 E CA -0.366 55.719 56.400 -0.524 0.000 0.753 204 E CB 2.688 32.227 29.700 -0.268 0.000 1.216 204 E HN 0.443 nan 8.360 nan 0.000 0.434 205 F N 0.000 119.678 119.950 -0.453 0.000 2.286 205 F HA 0.000 4.531 4.527 0.006 0.000 0.279 205 F CA 0.000 57.840 58.000 -0.266 0.000 1.383 205 F CB 0.000 38.851 39.000 -0.248 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574