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 1vrz_1_A DATA FIRST_RESID 2 DATA SEQUENCE GXAXXAXXAG GGGXALXALX A 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 2 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 11 G N 0.478 109.278 108.800 -0.000 0.000 2.471 11 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 11 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 11 G C 0.779 175.679 174.900 -0.000 0.000 1.125 11 G CA -0.193 44.907 45.100 -0.000 0.000 0.775 11 G HN 0.157 8.447 8.290 -0.000 0.000 0.548 12 G N -0.996 107.804 108.800 -0.000 0.000 2.246 12 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.273 12 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.273 12 G C -0.517 174.383 174.900 -0.000 0.000 1.055 12 G CA -0.178 44.922 45.100 -0.000 0.000 0.851 12 G HN -0.099 8.169 8.290 -0.000 0.022 0.500 13 G N -1.600 107.200 108.800 -0.000 0.000 2.323 13 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.291 13 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.291 13 G C -0.237 174.663 174.900 -0.000 0.000 1.278 13 G CA -0.489 44.611 45.100 -0.000 0.000 0.860 13 G HN -0.392 7.880 8.290 -0.000 0.018 0.504 22 A N 0.000 122.820 122.820 -0.000 0.000 2.254 22 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 22 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 22 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 22 A HN 0.000 8.150 8.150 -0.000 0.000 0.486