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 1zfp_1_I DATA FIRST_RESID 2 DATA SEQUENCE EXINQ 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 2 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 2 E C 0.000 176.600 176.600 -0.000 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 2 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 5 N N 1.840 120.540 118.700 -0.000 0.000 2.362 5 N HA 0.104 4.844 4.740 -0.000 0.000 0.204 5 N C 0.357 175.867 175.510 -0.000 0.000 1.166 5 N CA 0.421 53.471 53.050 -0.000 0.000 0.831 5 N CB 0.558 39.045 38.487 -0.000 0.000 1.008 5 N HN 0.426 8.806 8.380 -0.000 0.000 0.472 6 Q N 0.000 119.800 119.800 -0.000 0.000 0.000 6 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 6 Q CA 0.000 55.803 55.803 -0.000 0.000 0.000 6 Q CB 0.000 28.738 28.738 -0.000 0.000 0.000 6 Q HN 0.000 8.270 8.270 -0.000 0.000 0.000