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 1py1_1_E DATA FIRST_RESID 2 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 2 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 2 D C 0.000 176.300 176.300 -0.000 0.000 2.045 2 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 3 D N 0.155 120.555 120.400 -0.000 0.000 2.645 3 D HA 0.502 5.142 4.640 -0.000 0.000 0.228 3 D C -0.223 176.077 176.300 -0.000 0.000 1.148 3 D CA -0.572 53.428 54.000 -0.000 0.000 0.860 3 D CB 1.592 42.392 40.800 -0.000 0.000 1.548 3 D HN 0.434 8.804 8.370 -0.000 0.000 0.460 7 L N 3.389 124.612 121.223 -0.000 0.000 2.483 7 L HA 0.392 4.732 4.340 -0.000 0.000 0.276 7 L C 0.444 177.314 176.870 -0.000 0.000 1.213 7 L CA 0.606 55.446 54.840 -0.000 0.000 0.843 7 L CB 0.240 42.299 42.059 -0.000 0.000 1.107 7 L HN 0.825 9.055 8.230 -0.000 0.000 0.487 8 K N 0.000 120.400 120.400 -0.000 0.000 2.780 8 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 8 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 8 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 8 K HN 0.000 8.250 8.250 -0.000 0.000 0.543