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 2w77_1_C DATA FIRST_RESID 3 DATA SEQUENCE SKGXSSGKXS 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 3 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 3 S C 0.000 174.600 174.600 -0.000 0.000 1.055 3 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 3 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 4 K N 1.265 121.665 120.400 -0.000 0.000 2.402 4 K HA 0.420 4.740 4.320 -0.000 0.000 0.204 4 K C 1.052 177.652 176.600 -0.000 0.000 1.056 4 K CA 0.568 56.855 56.287 -0.000 0.000 1.069 4 K CB 0.971 33.471 32.500 -0.000 0.000 0.888 4 K HN 0.723 8.973 8.250 -0.000 0.000 0.546 8 S N 1.260 116.960 115.700 -0.000 0.000 2.389 8 S HA 0.008 4.478 4.470 -0.000 0.000 0.229 8 S C 1.872 176.472 174.600 -0.000 0.000 1.048 8 S CA 2.965 61.165 58.200 -0.000 0.000 1.117 8 S CB -1.460 61.740 63.200 -0.000 0.000 1.020 8 S HN 2.355 10.665 8.310 -0.000 0.000 0.430 9 G N 1.937 110.737 108.800 -0.000 0.000 2.383 9 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.229 9 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.229 9 G C 0.175 175.075 174.900 -0.000 0.000 1.089 9 G CA 0.781 45.881 45.100 -0.000 0.000 0.640 9 G HN 1.052 9.342 8.290 -0.000 0.000 0.510 12 S N 0.000 115.700 115.700 -0.000 0.000 2.498 12 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 12 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 12 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 12 S HN 0.000 8.310 8.310 -0.000 0.000 0.517