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 3psl_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARTK 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 1.239 121.739 120.500 -0.000 0.000 2.152 2 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 2 R C 1.777 178.077 176.300 -0.000 0.000 1.117 2 R CA 2.224 58.324 56.100 -0.000 0.000 0.981 2 R CB -0.300 30.000 30.300 -0.000 0.000 0.870 2 R HN 0.609 8.879 8.270 -0.000 0.000 0.451 3 T N -1.624 112.930 114.554 -0.000 0.000 3.148 3 T HA 0.112 4.462 4.350 -0.000 0.000 0.253 3 T C 0.357 175.057 174.700 -0.000 0.000 1.134 3 T CA -0.058 62.041 62.100 -0.000 0.000 1.051 3 T CB 0.107 68.975 68.868 -0.000 0.000 0.959 3 T HN -0.048 8.192 8.240 -0.000 0.000 0.525 4 K N 0.000 120.400 120.400 -0.000 0.000 2.780 4 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 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 4 K HN 0.000 8.250 8.250 -0.000 0.000 0.543