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 3d3x_1_C DATA FIRST_RESID 180 DATA SEQUENCE RIM 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 180 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 180 R C 0.000 176.300 176.300 -0.000 0.000 0.893 180 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 180 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 181 I N 0.770 121.340 120.570 -0.000 0.000 2.493 181 I HA 0.243 4.413 4.170 -0.000 0.000 0.254 181 I C 0.899 177.016 176.117 -0.000 0.000 1.160 181 I CA 1.955 63.255 61.300 -0.000 0.000 1.445 181 I CB 0.026 38.026 38.000 -0.000 0.000 1.086 181 I HN 0.812 9.022 8.210 -0.000 0.000 0.433 182 M N 0.000 119.600 119.600 -0.000 0.000 2.572 182 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 182 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 182 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 182 M HN 0.000 8.290 8.290 -0.000 0.000 0.411