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 3idg_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALDKWD 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.020 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 2 L N 1.717 122.926 121.223 -0.024 0.000 2.371 2 L HA 0.328 4.668 4.340 0.000 0.000 0.272 2 L C 0.854 177.703 176.870 -0.037 0.000 1.124 2 L CA -0.512 54.317 54.840 -0.020 0.000 0.816 2 L CB 0.818 42.868 42.059 -0.015 0.000 1.129 2 L HN 0.876 nan 8.230 nan 0.000 0.448 3 D N 1.495 121.883 120.400 -0.019 0.000 2.406 3 D HA -0.119 4.521 4.640 0.000 0.000 0.234 3 D C 1.158 177.390 176.300 -0.114 0.000 1.196 3 D CA 0.344 54.325 54.000 -0.032 0.000 0.881 3 D CB 0.765 41.588 40.800 0.038 0.000 1.205 3 D HN 0.473 nan 8.370 nan 0.000 0.453 4 K N 1.416 121.664 120.400 -0.254 0.000 2.089 4 K HA -0.188 4.132 4.320 0.000 0.000 0.210 4 K C 1.247 177.474 176.600 -0.621 0.000 1.048 4 K CA 1.638 57.588 56.287 -0.561 0.000 0.926 4 K CB -0.174 31.760 32.500 -0.944 0.000 0.714 4 K HN 0.652 nan 8.250 nan 0.000 0.448 5 W N 1.253 122.553 121.300 -0.000 0.000 3.353 5 W HA 0.167 4.827 4.660 -0.000 0.000 0.304 5 W C -0.141 176.378 176.519 -0.000 0.000 1.273 5 W CA -1.004 56.341 57.345 -0.000 0.000 1.773 5 W CB 0.334 29.794 29.460 -0.000 0.000 1.095 5 W HN -0.034 nan 8.180 nan 0.000 0.676 6 D N 0.000 120.463 120.400 0.106 0.000 6.856 6 D HA 0.000 4.640 4.640 0.000 0.000 0.175 6 D CA 0.000 54.044 54.000 0.074 0.000 0.868 6 D CB 0.000 40.839 40.800 0.066 0.000 0.688 6 D HN 0.000 nan 8.370 nan 0.000 0.683