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 3ebb_1_G DATA FIRST_RESID 804 DATA SEQUENCE LYG 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 804 L HA 0.000 nan 4.340 nan 0.000 0.249 804 L C 0.000 176.574 176.870 -0.493 0.000 1.165 804 L CA 0.000 54.633 54.840 -0.345 0.000 0.813 804 L CB 0.000 41.745 42.059 -0.523 0.000 0.961 805 Y N 1.545 121.845 120.300 -0.000 0.000 2.464 805 Y HA 0.617 5.167 4.550 -0.000 0.000 0.326 805 Y C 1.144 177.044 175.900 -0.000 0.000 0.969 805 Y CA -0.590 57.510 58.100 -0.000 0.000 1.270 805 Y CB 1.170 39.630 38.460 -0.000 0.000 1.103 805 Y HN -0.008 nan 8.280 nan 0.000 0.491 806 G N 0.000 108.855 108.800 0.092 0.000 5.446 806 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 806 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 806 G CA 0.000 45.133 45.100 0.055 0.000 0.502 806 G HN 0.000 nan 8.290 nan 0.000 0.925