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_D 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 -0.587 119.813 120.400 -0.000 0.000 2.738 7 D HA 0.376 5.016 4.640 -0.000 0.000 0.308 7 D C -1.216 175.084 176.300 -0.000 0.000 1.311 7 D CA -0.566 53.434 54.000 -0.000 0.000 0.799 7 D CB 1.310 42.110 40.800 -0.000 0.000 1.332 7 D HN 0.019 8.389 8.370 -0.000 0.000 0.441 11 L N 5.069 126.292 121.223 -0.000 0.000 2.385 11 L HA 0.431 4.771 4.340 -0.000 0.000 0.281 11 L C -0.116 176.755 176.870 -0.000 0.000 1.106 11 L CA 0.623 55.462 54.840 -0.000 0.000 0.856 11 L CB -0.335 41.724 42.059 -0.000 0.000 1.186 11 L HN 0.551 8.781 8.230 -0.000 0.000 0.453 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