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 2w6t_1_C DATA FIRST_RESID 3 DATA SEQUENCE SKGXSSGXXS 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 1.152 121.552 120.400 -0.000 0.000 2.353 4 K HA 0.438 4.758 4.320 -0.000 0.000 0.195 4 K C 1.152 177.752 176.600 -0.000 0.000 1.031 4 K CA 0.773 57.060 56.287 -0.000 0.000 1.079 4 K CB 0.494 32.994 32.500 -0.000 0.000 0.857 4 K HN 0.690 8.940 8.250 -0.000 0.000 0.535 8 S N 1.165 116.865 115.700 -0.000 0.000 2.380 8 S HA 0.162 4.632 4.470 -0.000 0.000 0.229 8 S C 1.322 175.922 174.600 -0.000 0.000 1.050 8 S CA 2.581 60.781 58.200 -0.000 0.000 1.100 8 S CB -1.633 61.567 63.200 -0.000 0.000 0.984 8 S HN 2.433 10.743 8.310 -0.000 0.000 0.434 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