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 3nij_1_B DATA FIRST_RESID 1 DATA SEQUENCE HIA 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 1 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1 H C 0.000 175.328 175.328 -0.000 0.000 0.993 1 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 1 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 2 I N 0.743 121.385 120.570 0.120 0.000 2.982 2 I HA 0.564 4.734 4.170 -0.001 0.000 0.312 2 I C 0.683 176.837 176.117 0.061 0.000 1.041 2 I CA -0.216 61.123 61.300 0.065 0.000 1.053 2 I CB 1.437 39.457 38.000 0.033 0.000 1.248 2 I HN 0.778 nan 8.210 nan 0.000 0.471 3 A N 0.000 122.842 122.820 0.037 0.000 2.254 3 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 3 A CA 0.000 52.053 52.037 0.026 0.000 0.836 3 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 A HN 0.000 nan 8.150 nan 0.000 0.486