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 1peg_1_Q DATA FIRST_RESID 7 DATA SEQUENCE ARKST 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 7 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 7 A C 0.000 177.584 177.584 -0.000 0.000 1.274 7 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 7 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 8 R N 0.061 120.561 120.500 -0.000 0.000 2.663 8 R HA 0.642 4.982 4.340 -0.000 0.000 0.267 8 R C -1.673 174.627 176.300 -0.000 0.000 1.038 8 R CA -0.751 55.349 56.100 -0.000 0.000 0.886 8 R CB 1.236 31.536 30.300 -0.000 0.000 1.249 8 R HN 0.500 8.770 8.270 -0.000 0.000 0.463 9 K N 1.199 121.599 120.400 -0.000 0.000 2.270 9 K HA 0.296 4.616 4.320 -0.000 0.000 0.276 9 K C -0.608 175.992 176.600 -0.000 0.000 1.023 9 K CA 0.213 56.500 56.287 -0.000 0.000 0.955 9 K CB 1.513 34.013 32.500 -0.000 0.000 0.975 9 K HN 0.564 8.814 8.250 -0.000 0.000 0.471 10 S N 0.806 116.506 115.700 -0.000 0.000 2.806 10 S HA 0.727 5.197 4.470 -0.000 0.000 0.306 10 S C -1.084 173.516 174.600 -0.000 0.000 1.167 10 S CA -0.615 57.585 58.200 -0.000 0.000 0.847 10 S CB 1.489 64.689 63.200 -0.000 0.000 1.216 10 S HN 0.594 8.904 8.310 -0.000 0.000 0.532 11 T N 0.000 114.554 114.554 -0.000 0.000 0.000 11 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 11 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 11 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 11 T HN 0.000 8.240 8.240 -0.000 0.000 0.000