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_H DATA FIRST_RESID 803 DATA SEQUENCE DLY 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 0.000 176.234 176.300 -0.110 0.000 2.045 803 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 803 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 804 L N -0.198 120.922 121.223 -0.173 0.000 2.316 804 L HA 0.401 4.741 4.340 0.000 0.000 0.207 804 L C -0.068 176.393 176.870 -0.682 0.000 1.070 804 L CA 1.202 55.781 54.840 -0.435 0.000 0.820 804 L CB -0.112 41.647 42.059 -0.500 0.000 0.992 804 L HN 0.340 nan 8.230 nan 0.000 0.466 805 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 805 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 805 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 805 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 805 Y HN 0.000 nan 8.280 nan 0.000 0.758