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 2h2h_1_B DATA FIRST_RESID 8 DATA SEQUENCE AKRXTVT 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 8 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 8 A C 0.000 177.584 177.584 -0.000 0.000 1.274 8 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 8 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 9 K N -0.589 119.811 120.400 -0.000 0.000 2.474 9 K HA 0.409 4.729 4.320 -0.000 0.000 0.204 9 K C 0.737 177.337 176.600 -0.000 0.000 1.220 9 K CA 0.034 56.321 56.287 -0.000 0.000 0.966 9 K CB 0.278 32.778 32.500 -0.000 0.000 1.049 9 K HN 0.270 8.520 8.250 -0.000 0.000 0.554 13 V N 1.721 121.635 119.914 -0.000 0.000 2.532 13 V HA 0.850 4.970 4.120 -0.000 0.000 0.295 13 V C 0.282 176.376 176.094 -0.000 0.000 1.041 13 V CA -0.253 62.047 62.300 -0.000 0.000 0.926 13 V CB 1.588 33.411 31.823 -0.000 0.000 0.992 13 V HN 1.284 9.474 8.190 -0.000 0.000 0.457 14 T N 0.000 114.554 114.554 -0.000 0.000 3.816 14 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 14 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 14 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 14 T HN 0.000 8.240 8.240 -0.000 0.000 0.658