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 1zdu_1_Q DATA FIRST_RESID 742 DATA SEQUENCE NALLRYLLDK 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 742 N HA 0.000 nan 4.740 nan 0.000 0.220 742 N C 0.000 175.529 175.510 0.032 0.000 1.280 742 N CA 0.000 53.063 53.050 0.022 0.000 0.885 742 N CB 0.000 38.496 38.487 0.015 0.000 1.341 743 A N 1.408 124.246 122.820 0.029 0.000 1.841 743 A HA 0.003 4.320 4.320 -0.005 0.000 0.214 743 A C 2.104 179.728 177.584 0.067 0.000 1.195 743 A CA 1.758 53.816 52.037 0.034 0.000 0.611 743 A CB -0.842 18.164 19.000 0.010 0.000 0.835 743 A HN 0.323 nan 8.150 nan 0.000 0.443 744 L N -0.725 120.536 121.223 0.062 0.000 2.017 744 L HA -0.088 4.249 4.340 -0.005 0.000 0.208 744 L C 2.266 179.223 176.870 0.145 0.000 1.073 744 L CA 2.030 56.938 54.840 0.112 0.000 0.745 744 L CB -0.736 41.367 42.059 0.075 0.000 0.894 744 L HN 0.353 nan 8.230 nan 0.000 0.432 745 L N -0.219 121.054 121.223 0.082 0.000 2.046 745 L HA -0.202 4.135 4.340 -0.005 0.000 0.208 745 L C 2.772 179.674 176.870 0.053 0.000 1.077 745 L CA 1.993 56.867 54.840 0.057 0.000 0.747 745 L CB -0.615 41.464 42.059 0.034 0.000 0.896 745 L HN 0.360 nan 8.230 nan 0.000 0.432 746 R N -1.884 118.655 120.500 0.066 0.000 2.092 746 R HA -0.251 4.086 4.340 -0.005 0.000 0.231 746 R C 2.426 178.773 176.300 0.079 0.000 1.119 746 R CA 1.754 57.889 56.100 0.058 0.000 0.970 746 R CB -0.646 29.689 30.300 0.057 0.000 0.864 746 R HN 0.568 nan 8.270 nan 0.000 0.440 747 Y N 0.742 121.042 120.300 -0.000 0.000 2.224 747 Y HA -0.194 4.356 4.550 -0.000 0.000 0.289 747 Y C 1.601 177.501 175.900 -0.000 0.000 1.146 747 Y CA 1.605 59.705 58.100 -0.000 0.000 1.182 747 Y CB -0.005 38.455 38.460 -0.000 0.000 0.983 747 Y HN 0.054 nan 8.280 nan 0.000 0.524 748 L N -0.429 120.696 121.223 -0.165 0.000 2.072 748 L HA -0.199 4.138 4.340 -0.005 0.000 0.205 748 L C 2.376 179.134 176.870 -0.186 0.000 1.079 748 L CA 1.028 55.723 54.840 -0.242 0.000 0.752 748 L CB -0.586 41.430 42.059 -0.072 0.000 0.906 748 L HN 0.280 nan 8.230 nan 0.000 0.436 749 L N -0.440 120.723 121.223 -0.100 0.000 2.017 749 L HA -0.217 4.120 4.340 -0.005 0.000 0.208 749 L C 2.014 178.833 176.870 -0.084 0.000 1.073 749 L CA 1.107 55.904 54.840 -0.072 0.000 0.745 749 L CB -0.644 41.394 42.059 -0.035 0.000 0.894 749 L HN 0.226 nan 8.230 nan 0.000 0.432 750 D N -0.489 119.859 120.400 -0.088 0.000 2.310 750 D HA -0.017 4.620 4.640 -0.005 0.000 0.212 750 D C 0.892 177.136 176.300 -0.093 0.000 0.965 750 D CA 1.021 54.981 54.000 -0.066 0.000 0.879 750 D CB 0.234 41.018 40.800 -0.025 0.000 0.921 750 D HN 0.102 nan 8.370 nan 0.000 0.510 751 K N 0.000 120.299 120.400 -0.168 0.000 2.780 751 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 751 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 751 K CB 0.000 32.404 32.500 -0.160 0.000 1.064 751 K HN 0.000 nan 8.250 nan 0.000 0.543