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 3a79_1_C DATA FIRST_RESID 11 DATA SEQUENCE CSKKKK 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 11 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 11 C C 0.000 174.990 174.990 -0.000 0.000 1.270 11 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 11 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 12 S N 0.175 115.875 115.700 -0.000 0.000 2.536 12 S HA 0.726 5.196 4.470 -0.000 0.000 0.298 12 S C -0.976 173.624 174.600 -0.000 0.000 1.083 12 S CA -0.880 57.320 58.200 -0.000 0.000 0.995 12 S CB 1.283 64.483 63.200 -0.000 0.000 1.058 12 S HN 0.696 9.006 8.310 -0.000 0.000 0.488 13 K N 0.803 121.203 120.400 -0.000 0.000 2.136 13 K HA 0.305 4.625 4.320 -0.000 0.000 0.237 13 K C 0.727 177.327 176.600 -0.000 0.000 1.048 13 K CA -0.710 55.577 56.287 -0.000 0.000 0.880 13 K CB 0.268 32.768 32.500 -0.000 0.000 1.105 13 K HN 0.458 8.708 8.250 -0.000 0.000 0.507 14 K N 1.114 121.514 120.400 -0.000 0.000 2.613 14 K HA 0.055 4.375 4.320 -0.000 0.000 0.186 14 K C 0.026 176.626 176.600 -0.000 0.000 1.126 14 K CA 1.281 57.568 56.287 -0.000 0.000 1.230 14 K CB 0.248 32.748 32.500 -0.000 0.000 1.713 14 K HN 0.337 8.587 8.250 -0.000 0.000 0.491 15 K N 0.396 120.796 120.400 -0.000 0.000 2.860 15 K HA 0.272 4.592 4.320 -0.000 0.000 0.204 15 K C -0.529 176.071 176.600 -0.000 0.000 1.127 15 K CA -0.060 56.227 56.287 -0.000 0.000 1.050 15 K CB 1.238 33.738 32.500 -0.000 0.000 0.745 15 K HN 0.214 8.464 8.250 -0.000 0.000 0.459 16 K N 0.000 120.400 120.400 -0.000 0.000 2.780 16 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 16 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 16 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 16 K HN 0.000 8.250 8.250 -0.000 0.000 0.543