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 2onv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGVVIA 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 1 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 G N -1.402 107.398 108.800 -0.000 0.000 2.506 2 G HA2 0.710 4.670 3.960 -0.000 0.000 0.292 2 G HA3 0.710 4.670 3.960 -0.000 0.000 0.292 2 G C -1.940 172.960 174.900 -0.000 0.000 1.425 2 G CA -0.185 44.915 45.100 -0.000 0.000 0.788 2 G HN 1.389 9.679 8.290 -0.000 0.000 0.490 3 V N -0.213 119.701 119.914 -0.000 0.000 2.638 3 V HA 0.705 4.825 4.120 -0.000 0.000 0.306 3 V C -0.552 175.542 176.094 -0.000 0.000 1.052 3 V CA -0.683 61.617 62.300 -0.000 0.000 0.885 3 V CB 1.727 33.550 31.823 -0.000 0.000 0.999 3 V HN 0.714 8.904 8.190 -0.000 0.000 0.424 4 V N 5.928 125.842 119.914 -0.000 0.000 2.531 4 V HA 0.539 4.659 4.120 -0.000 0.000 0.301 4 V C -0.489 175.605 176.094 -0.000 0.000 1.034 4 V CA -0.375 61.925 62.300 -0.000 0.000 0.865 4 V CB 1.987 33.810 31.823 -0.000 0.000 0.995 4 V HN 0.712 8.902 8.190 -0.000 0.000 0.424 5 I N 4.566 125.136 120.570 -0.000 0.000 2.354 5 I HA 0.813 4.983 4.170 -0.000 0.000 0.286 5 I C 0.273 176.390 176.117 -0.000 0.000 1.007 5 I CA -0.129 61.171 61.300 -0.000 0.000 1.167 5 I CB 1.407 39.407 38.000 -0.000 0.000 1.320 5 I HN 0.754 8.964 8.210 -0.000 0.000 0.458 6 A N 0.000 122.820 122.820 -0.000 0.000 2.254 6 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 6 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 6 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 6 A HN 0.000 8.150 8.150 -0.000 0.000 0.486