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_C 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 1.207 121.707 120.500 -0.000 0.000 2.159 2 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 2 R C 1.759 178.059 176.300 -0.000 0.000 1.131 2 R CA 2.272 58.372 56.100 -0.000 0.000 0.982 2 R CB -0.282 30.018 30.300 -0.000 0.000 0.868 2 R HN 0.628 8.898 8.270 -0.000 0.000 0.453 3 T N -2.514 112.040 114.554 -0.000 0.000 3.129 3 T HA 0.118 4.468 4.350 -0.000 0.000 0.251 3 T C 0.340 175.040 174.700 -0.000 0.000 1.117 3 T CA -0.252 61.849 62.100 -0.000 0.000 1.034 3 T CB 0.198 69.066 68.868 -0.000 0.000 0.968 3 T HN -0.096 8.144 8.240 -0.000 0.000 0.526 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