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 1al2_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 0.228 115.928 115.700 -0.000 0.000 2.614 7 S HA 0.734 5.204 4.470 -0.000 0.000 0.275 7 S C -0.769 173.831 174.600 -0.000 0.000 1.161 7 S CA -0.372 57.828 58.200 -0.000 0.000 0.969 7 S CB 1.909 65.109 63.200 -0.000 0.000 1.059 7 S HN 0.528 8.838 8.310 -0.000 0.000 0.482 8 S N 1.784 117.484 115.700 -0.000 0.000 2.617 8 S HA 0.710 5.180 4.470 -0.000 0.000 0.283 8 S C -0.262 174.338 174.600 -0.000 0.000 1.189 8 S CA -0.548 57.652 58.200 -0.000 0.000 1.036 8 S CB 1.523 64.723 63.200 -0.000 0.000 1.014 8 S HN 0.606 8.916 8.310 -0.000 0.000 0.522 9 S N 2.044 117.744 115.700 -0.000 0.000 2.779 9 S HA 0.582 5.052 4.470 -0.000 0.000 0.293 9 S C -0.304 174.296 174.600 -0.000 0.000 1.150 9 S CA -0.729 57.471 58.200 -0.000 0.000 1.057 9 S CB 0.188 63.388 63.200 -0.000 0.000 1.021 9 S HN 0.799 9.109 8.310 -0.000 0.000 0.485 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