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_F DATA FIRST_RESID 803 DATA SEQUENCE DLYG 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 803 D HA 0.000 nan 4.640 nan 0.000 0.175 803 D C 0.000 176.251 176.300 -0.082 0.000 2.045 803 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 803 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 804 L N 0.666 121.798 121.223 -0.150 0.000 2.093 804 L HA 0.113 4.453 4.340 -0.000 0.000 0.208 804 L C 0.412 176.961 176.870 -0.534 0.000 1.085 804 L CA 1.616 56.201 54.840 -0.425 0.000 0.755 804 L CB -0.695 40.955 42.059 -0.682 0.000 0.904 804 L HN 0.075 nan 8.230 nan 0.000 0.435 805 Y N -1.606 118.694 120.300 -0.000 0.000 2.598 805 Y HA 0.635 5.185 4.550 -0.000 0.000 0.340 805 Y C 0.872 176.772 175.900 -0.000 0.000 1.038 805 Y CA -0.637 57.463 58.100 -0.000 0.000 1.100 805 Y CB 1.246 39.706 38.460 -0.000 0.000 1.281 805 Y HN 0.075 nan 8.280 nan 0.000 0.488 806 G N 0.000 108.908 108.800 0.179 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 45.233 45.100 0.221 0.000 0.502 806 G HN 0.000 nan 8.290 nan 0.000 0.925