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 2aog_1_C DATA FIRST_RESID 401 DATA SEQUENCE TIKXQR 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 401 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 401 T C 0.000 174.700 174.700 -0.000 0.000 1.109 401 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 401 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 402 I N 2.809 123.379 120.570 -0.000 0.000 2.503 402 I HA 0.573 4.743 4.170 -0.000 0.000 0.277 402 I C -0.293 175.824 176.117 -0.000 0.000 1.078 402 I CA -0.711 60.589 61.300 -0.000 0.000 1.184 402 I CB 0.759 38.759 38.000 -0.000 0.000 1.353 402 I HN 0.045 8.255 8.210 -0.000 0.000 0.490 406 R N 0.000 120.500 120.500 -0.000 0.000 2.786 406 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 406 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 406 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 406 R HN 0.000 8.270 8.270 -0.000 0.000 0.535