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 1e6i_1_P DATA FIRST_RESID 15 DATA SEQUENCE AXRHRK 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.591 177.584 0.011 0.000 1.274 15 A CA 0.000 52.042 52.037 0.009 0.000 0.836 15 A CB 0.000 19.006 19.000 0.009 0.000 0.831 18 H N 3.379 122.449 119.070 -0.000 0.000 3.094 18 H HA 0.002 4.558 4.556 -0.000 0.000 0.320 18 H C 0.125 175.453 175.328 -0.000 0.000 1.000 18 H CA 0.611 56.659 56.048 -0.000 0.000 1.413 18 H CB 0.811 30.573 29.762 -0.000 0.000 1.405 18 H HN 0.530 nan 8.280 nan 0.000 0.586 19 R N 2.265 122.553 120.500 -0.353 0.000 2.784 19 R HA 0.481 4.820 4.340 -0.002 0.000 0.266 19 R C -0.542 175.563 176.300 -0.325 0.000 1.044 19 R CA -0.035 55.895 56.100 -0.283 0.000 1.151 19 R CB 0.495 30.645 30.300 -0.250 0.000 1.037 19 R HN 0.653 nan 8.270 nan 0.000 0.478 20 K N 0.000 120.301 120.400 -0.165 0.000 2.780 20 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 20 K CA 0.000 nan 56.287 nan 0.000 0.838 20 K CB 0.000 nan 32.500 nan 0.000 1.064 20 K HN 0.000 nan 8.250 nan 0.000 0.543