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 1ujk_1_C DATA FIRST_RESID 6 DATA SEQUENCE DDIXLLK 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 6 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 6 D C 0.000 176.300 176.300 -0.000 0.000 2.045 6 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 6 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 7 D N -1.533 118.867 120.400 -0.000 0.000 2.710 7 D HA 0.507 5.147 4.640 -0.000 0.000 0.276 7 D C -0.942 175.358 176.300 -0.000 0.000 1.267 7 D CA -0.552 53.448 54.000 -0.000 0.000 0.772 7 D CB 1.497 42.297 40.800 -0.000 0.000 1.299 7 D HN 0.638 9.008 8.370 -0.000 0.000 0.421 11 L N 5.363 126.586 121.223 -0.000 0.000 2.325 11 L HA 0.472 4.812 4.340 -0.000 0.000 0.284 11 L C -0.094 176.776 176.870 -0.000 0.000 1.089 11 L CA 0.312 55.152 54.840 -0.000 0.000 0.836 11 L CB -0.074 41.985 42.059 -0.000 0.000 1.184 11 L HN 0.554 8.784 8.230 -0.000 0.000 0.444 12 K N 0.000 120.400 120.400 -0.000 0.000 2.780 12 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 12 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 12 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 12 K HN 0.000 8.250 8.250 -0.000 0.000 0.543