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 2q5y_1_B DATA FIRST_RESID 866 DATA SEQUENCE YGL 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 866 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 866 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 866 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 866 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 867 G N 1.250 110.091 108.800 0.069 0.000 2.270 867 G HA2 0.373 4.333 3.960 -0.000 0.000 0.295 867 G HA3 0.373 4.333 3.960 -0.000 0.000 0.295 867 G C -0.539 174.371 174.900 0.017 0.000 1.732 867 G CA -1.089 44.041 45.100 0.051 0.000 0.909 867 G HN 0.385 nan 8.290 nan 0.000 0.730 868 L N 0.000 121.230 121.223 0.012 0.000 2.949 868 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 868 L CA 0.000 54.841 54.840 0.002 0.000 0.813 868 L CB 0.000 42.062 42.059 0.005 0.000 0.961 868 L HN 0.000 nan 8.230 nan 0.000 0.502