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 3iiy_1_B DATA FIRST_RESID 24 DATA SEQUENCE ARXSAGAA 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 24 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 24 A C 0.000 177.584 177.584 -0.000 0.000 1.274 24 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 24 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 28 A N 0.737 123.557 122.820 -0.000 0.000 2.500 28 A HA 0.441 4.761 4.320 -0.000 0.000 0.281 28 A C 1.467 179.051 177.584 -0.000 0.000 1.092 28 A CA 0.809 52.846 52.037 -0.000 0.000 0.909 28 A CB -1.862 17.138 19.000 -0.000 0.000 0.958 28 A HN 2.658 10.808 8.150 -0.000 0.000 0.535 29 G N 1.461 110.261 108.800 -0.000 0.000 2.392 29 G HA2 0.192 4.152 3.960 -0.000 0.000 0.256 29 G HA3 0.192 4.152 3.960 -0.000 0.000 0.256 29 G C 0.479 175.379 174.900 -0.000 0.000 0.920 29 G CA 0.467 45.566 45.100 -0.000 0.000 1.316 29 G HN 2.010 10.300 8.290 -0.000 0.000 0.416 30 A N 1.407 124.227 122.820 -0.000 0.000 2.899 30 A HA 1.117 5.437 4.320 -0.000 0.000 0.209 30 A C 0.984 178.568 177.584 -0.000 0.000 2.128 30 A CA 1.162 53.199 52.037 -0.000 0.000 1.768 30 A CB 0.340 19.340 19.000 -0.000 0.000 1.238 30 A HN 2.664 10.814 8.150 -0.000 0.000 0.375 31 A N 0.000 122.820 122.820 -0.000 0.000 2.254 31 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 31 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 31 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 31 A HN 0.000 8.150 8.150 -0.000 0.000 0.486