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 2dey_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGRGK 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 1 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 G N 1.346 110.146 108.800 -0.000 0.000 2.343 2 G HA2 0.332 4.292 3.960 -0.000 0.000 0.254 2 G HA3 0.332 4.292 3.960 -0.000 0.000 0.254 2 G C 0.642 175.542 174.900 -0.000 0.000 1.277 2 G CA -0.524 44.576 45.100 -0.000 0.000 0.909 2 G HN 0.927 9.217 8.290 -0.000 0.000 0.502 3 R N 1.763 122.263 120.500 -0.000 0.000 2.091 3 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 3 R C 2.481 178.781 176.300 -0.000 0.000 1.136 3 R CA 1.906 58.006 56.100 -0.000 0.000 0.959 3 R CB -0.344 29.956 30.300 -0.000 0.000 0.856 3 R HN 0.603 8.873 8.270 -0.000 0.000 0.437 4 G N -0.093 108.707 108.800 -0.000 0.000 2.453 4 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.215 4 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.215 4 G C 0.450 175.350 174.900 -0.000 0.000 1.147 4 G CA 0.275 45.375 45.100 -0.000 0.000 0.802 4 G HN 0.174 8.464 8.290 -0.000 0.000 0.535 5 K N 0.000 120.400 120.400 -0.000 0.000 0.000 5 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 5 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 5 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 5 K HN 0.000 8.250 8.250 -0.000 0.000 0.000