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 3n9o_1_C DATA FIRST_RESID 4 DATA SEQUENCE KQTARXST 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 4 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 4 K C 0.000 176.600 176.600 -0.000 0.000 0.988 4 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 4 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 5 Q N 1.782 121.582 119.800 -0.000 0.000 2.302 5 Q HA 0.116 4.456 4.340 -0.000 0.000 0.332 5 Q C 0.500 176.500 176.000 -0.000 0.000 0.913 5 Q CA 0.153 55.956 55.803 -0.000 0.000 1.098 5 Q CB 0.752 29.490 28.738 -0.000 0.000 1.236 5 Q HN 0.210 8.480 8.270 -0.000 0.000 0.436 6 T N -1.888 112.666 114.554 -0.000 0.000 3.021 6 T HA 0.233 4.583 4.350 -0.000 0.000 0.245 6 T C 0.769 175.469 174.700 -0.000 0.000 1.028 6 T CA 0.725 62.825 62.100 -0.000 0.000 1.139 6 T CB 0.123 68.991 68.868 -0.000 0.000 0.884 6 T HN 0.316 8.556 8.240 -0.000 0.000 0.457 7 A N 2.189 125.009 122.820 -0.000 0.000 2.906 7 A HA 0.641 4.961 4.320 -0.000 0.000 0.289 7 A C 0.418 178.002 177.584 -0.000 0.000 1.675 7 A CA -0.281 51.756 52.037 -0.000 0.000 1.372 7 A CB -0.672 18.328 19.000 -0.000 0.000 1.091 7 A HN 0.610 8.760 8.150 -0.000 0.000 0.579 11 T N 0.000 114.554 114.554 -0.000 0.000 3.816 11 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 11 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 11 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 11 T HN 0.000 8.240 8.240 -0.000 0.000 0.658