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 1nh0_1_J DATA FIRST_RESID 2 DATA SEQUENCE FEE 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 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 2 F C 0.000 175.800 175.800 -0.000 0.000 0.967 2 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 2 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 3 E N 1.515 121.843 120.200 0.213 0.000 2.436 3 E HA 0.074 4.424 4.350 -0.000 0.000 0.262 3 E C -0.776 175.875 176.600 0.084 0.000 1.063 3 E CA 0.031 56.494 56.400 0.106 0.000 0.944 3 E CB 0.681 30.423 29.700 0.070 0.000 0.950 3 E HN 0.580 nan 8.360 nan 0.000 0.444 4 E N 0.000 120.232 120.200 0.054 0.000 2.725 4 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 4 E CA 0.000 56.425 56.400 0.041 0.000 0.976 4 E CB 0.000 29.717 29.700 0.028 0.000 0.812 4 E HN 0.000 nan 8.360 nan 0.000 0.440