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 2az9_1_I DATA FIRST_RESID 201 DATA SEQUENCE AVF 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 201 A HA 0.000 nan 4.320 nan 0.000 0.244 201 A C 0.000 177.180 177.584 -0.674 0.000 1.274 201 A CA 0.000 51.617 52.037 -0.700 0.000 0.836 201 A CB 0.000 18.636 19.000 -0.607 0.000 0.831 202 V N 4.032 123.511 119.914 -0.725 0.000 2.340 202 V HA 0.681 4.801 4.120 -0.000 0.000 0.277 202 V C -0.793 175.099 176.094 -0.337 0.000 1.017 202 V CA -0.221 61.843 62.300 -0.393 0.000 0.820 202 V CB -0.200 31.502 31.823 -0.201 0.000 1.028 202 V HN 0.792 nan 8.190 nan 0.000 0.436 203 F N 0.000 119.950 119.950 -0.000 0.000 2.286 203 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 203 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 203 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574