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 3dpq_1_D DATA FIRST_RESID 0 DATA SEQUENCE KLYXLPRPT 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.478 176.600 -0.203 0.000 0.988 0 K CA 0.000 56.196 56.287 -0.153 0.000 0.838 0 K CB 0.000 32.419 32.500 -0.136 0.000 1.064 1 L N 3.510 124.618 121.223 -0.191 0.000 2.448 1 L HA 0.262 4.602 4.340 -0.000 0.000 0.278 1 L C -0.912 175.851 176.870 -0.179 0.000 1.201 1 L CA 0.373 55.145 54.840 -0.113 0.000 1.036 1 L CB -1.219 40.798 42.059 -0.069 0.000 1.325 1 L HN 0.265 nan 8.230 nan 0.000 0.441 5 P HA 0.421 nan 4.420 nan 0.000 0.274 5 P C -0.981 176.326 177.300 0.011 0.000 1.256 5 P CA -0.632 62.477 63.100 0.015 0.000 0.795 5 P CB 0.888 32.595 31.700 0.013 0.000 1.038 6 R N 0.621 121.126 120.500 0.009 0.000 2.357 6 R HA 0.368 4.708 4.340 -0.000 0.000 0.296 6 R C -1.766 174.538 176.300 0.006 0.000 1.052 6 R CA -1.362 54.743 56.100 0.007 0.000 0.988 6 R CB -0.007 30.297 30.300 0.006 0.000 1.025 6 R HN 0.478 nan 8.270 nan 0.000 0.469 7 P HA -0.048 nan 4.420 nan 0.000 0.267 7 P C -0.159 177.143 177.300 0.003 0.000 1.201 7 P CA 0.047 63.149 63.100 0.004 0.000 0.775 7 P CB 0.302 32.004 31.700 0.003 0.000 0.854 8 T N 0.000 114.556 114.554 0.003 0.000 3.816 8 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 8 T CA 0.000 62.101 62.100 0.002 0.000 1.349 8 T CB 0.000 68.869 68.868 0.002 0.000 0.612 8 T HN 0.000 nan 8.240 nan 0.000 0.658