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 3nti_1_C DATA FIRST_RESID 11 DATA SEQUENCE RGRGXGR 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 11 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 11 R C 0.000 176.300 176.300 -0.000 0.000 0.893 11 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 11 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 12 G N -0.019 108.781 108.800 -0.000 0.000 2.846 12 G HA2 0.039 3.999 3.960 -0.000 0.000 0.225 12 G HA3 0.039 3.999 3.960 -0.000 0.000 0.225 12 G C -1.237 173.663 174.900 -0.000 0.000 1.285 12 G CA -0.052 45.048 45.100 -0.000 0.000 1.055 12 G HN 0.606 8.896 8.290 -0.000 0.000 0.579 13 R N 0.092 120.592 120.500 -0.000 0.000 2.664 13 R HA 0.605 4.945 4.340 -0.000 0.000 0.260 13 R C 0.474 176.774 176.300 -0.000 0.000 1.062 13 R CA 0.891 56.991 56.100 -0.000 0.000 0.902 13 R CB 0.877 31.177 30.300 -0.000 0.000 1.258 13 R HN 2.769 11.039 8.270 -0.000 0.000 0.465 17 R N 0.000 120.500 120.500 -0.000 0.000 2.786 17 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 17 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 17 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 17 R HN 0.000 8.270 8.270 -0.000 0.000 0.535