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 1ar9_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 0.519 116.219 115.700 -0.000 0.000 2.668 7 S HA 0.730 5.200 4.470 -0.000 0.000 0.277 7 S C -0.673 173.927 174.600 -0.000 0.000 1.170 7 S CA -0.384 57.816 58.200 -0.000 0.000 0.994 7 S CB 1.884 65.084 63.200 -0.000 0.000 1.051 7 S HN 0.519 8.829 8.310 -0.000 0.000 0.484 8 S N 1.873 117.573 115.700 -0.000 0.000 2.616 8 S HA 0.706 5.176 4.470 -0.000 0.000 0.277 8 S C -0.139 174.461 174.600 -0.000 0.000 1.234 8 S CA -0.565 57.635 58.200 -0.000 0.000 1.028 8 S CB 1.498 64.698 63.200 -0.000 0.000 0.988 8 S HN 0.609 8.919 8.310 -0.000 0.000 0.522 9 S N 1.702 117.402 115.700 -0.000 0.000 2.733 9 S HA 0.610 5.080 4.470 -0.000 0.000 0.294 9 S C -0.388 174.212 174.600 -0.000 0.000 1.149 9 S CA -0.722 57.478 58.200 -0.000 0.000 1.034 9 S CB 0.347 63.547 63.200 -0.000 0.000 1.015 9 S HN 0.797 9.107 8.310 -0.000 0.000 0.486 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