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 1ar6_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 0.166 115.866 115.700 -0.000 0.000 2.603 7 S HA 0.713 5.183 4.470 -0.000 0.000 0.274 7 S C -0.938 173.662 174.600 -0.000 0.000 1.168 7 S CA -0.315 57.885 58.200 -0.000 0.000 0.963 7 S CB 1.871 65.072 63.200 -0.000 0.000 1.078 7 S HN 0.466 8.776 8.310 -0.000 0.000 0.477 8 S N 1.815 117.515 115.700 -0.000 0.000 2.509 8 S HA 0.630 5.100 4.470 -0.000 0.000 0.297 8 S C -0.406 174.194 174.600 -0.000 0.000 1.118 8 S CA -0.520 57.679 58.200 -0.000 0.000 1.074 8 S CB 1.656 64.856 63.200 -0.000 0.000 1.038 8 S HN 0.527 8.837 8.310 -0.000 0.000 0.498 9 S N 2.595 118.295 115.700 -0.000 0.000 2.653 9 S HA 0.494 4.964 4.470 -0.000 0.000 0.272 9 S C 0.059 174.659 174.600 -0.000 0.000 1.221 9 S CA -0.756 57.444 58.200 -0.000 0.000 1.149 9 S CB -0.146 63.054 63.200 -0.000 0.000 1.029 9 S HN 0.811 9.121 8.310 -0.000 0.000 0.481 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