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 1po2_1_0 DATA FIRST_RESID 6 DATA SEQUENCE GSSST 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 6 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 7 S N 0.684 116.384 115.700 -0.000 0.000 2.400 7 S HA 0.486 4.956 4.470 -0.000 0.000 0.295 7 S C 0.298 174.898 174.600 -0.000 0.000 1.113 7 S CA 0.062 58.261 58.200 -0.000 0.000 1.064 7 S CB 1.274 64.474 63.200 -0.000 0.000 0.990 7 S HN 0.918 9.228 8.310 -0.000 0.000 0.502 8 S N 3.608 119.308 115.700 -0.000 0.000 2.416 8 S HA 0.234 4.704 4.470 -0.000 0.000 0.302 8 S C 0.414 175.014 174.600 -0.000 0.000 1.120 8 S CA -0.537 57.663 58.200 -0.000 0.000 1.067 8 S CB 0.019 63.219 63.200 -0.000 0.000 1.057 8 S HN 0.681 8.991 8.310 -0.000 0.000 0.518 9 S N 4.027 119.727 115.700 -0.000 0.000 2.614 9 S HA 0.660 5.130 4.470 -0.000 0.000 0.265 9 S C 0.139 174.739 174.600 -0.000 0.000 1.303 9 S CA -0.228 57.972 58.200 -0.000 0.000 1.000 9 S CB 0.559 63.759 63.200 -0.000 0.000 0.935 9 S HN 0.864 9.174 8.310 -0.000 0.000 0.551 10 T N 0.000 114.554 114.554 -0.000 0.000 0.000 10 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 10 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 10 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 10 T HN 0.000 8.240 8.240 -0.000 0.000 0.000