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 1xdk_1_D DATA FIRST_RESID 642 DATA SEQUENCE HPMLMNLLKD 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 642 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 642 H C 0.000 175.328 175.328 -0.000 0.000 0.993 642 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 642 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 643 P HA -0.127 nan 4.420 nan 0.000 0.205 643 P C 1.975 179.306 177.300 0.052 0.000 1.193 643 P CA 1.157 64.291 63.100 0.056 0.000 0.929 643 P CB 0.442 32.165 31.700 0.037 0.000 0.772 644 M N -1.276 118.352 119.600 0.046 0.000 2.352 644 M HA -0.232 4.248 4.480 0.000 0.000 0.260 644 M C 2.329 178.641 176.300 0.020 0.000 1.068 644 M CA 2.001 57.318 55.300 0.028 0.000 1.082 644 M CB -1.476 31.139 32.600 0.025 0.000 1.262 644 M HN -0.116 nan 8.290 nan 0.000 0.444 645 L N -0.614 120.617 121.223 0.013 0.000 2.064 645 L HA -0.315 4.025 4.340 0.000 0.000 0.216 645 L C 2.719 179.588 176.870 -0.001 0.000 1.077 645 L CA 1.533 56.363 54.840 -0.018 0.000 0.766 645 L CB -0.418 41.592 42.059 -0.081 0.000 0.890 645 L HN 0.380 nan 8.230 nan 0.000 0.435 646 M N -0.323 119.293 119.600 0.027 0.000 2.106 646 M HA -0.280 4.200 4.480 0.000 0.000 0.259 646 M C 1.864 178.174 176.300 0.016 0.000 1.068 646 M CA 1.979 57.296 55.300 0.029 0.000 1.100 646 M CB -0.596 32.031 32.600 0.045 0.000 1.351 646 M HN 0.249 nan 8.290 nan 0.000 0.404 647 N N -0.915 117.794 118.700 0.015 0.000 2.354 647 N HA -0.045 4.695 4.740 0.000 0.000 0.179 647 N C 1.611 177.123 175.510 0.004 0.000 1.021 647 N CA 0.906 53.961 53.050 0.009 0.000 0.887 647 N CB -0.038 38.455 38.487 0.010 0.000 0.974 647 N HN 0.349 nan 8.380 nan 0.000 0.437 648 L N 0.427 121.651 121.223 0.001 0.000 2.056 648 L HA -0.135 4.205 4.340 0.000 0.000 0.207 648 L C 1.496 178.363 176.870 -0.005 0.000 1.078 648 L CA 0.978 55.816 54.840 -0.004 0.000 0.749 648 L CB -0.216 41.838 42.059 -0.009 0.000 0.901 648 L HN 0.127 nan 8.230 nan 0.000 0.433 649 L N -0.672 120.548 121.223 -0.006 0.000 2.599 649 L HA -0.008 4.332 4.340 0.000 0.000 0.230 649 L C 2.146 179.015 176.870 -0.001 0.000 1.141 649 L CA 0.892 55.728 54.840 -0.006 0.000 0.877 649 L CB -0.753 41.301 42.059 -0.008 0.000 1.009 649 L HN 0.148 nan 8.230 nan 0.000 0.447 650 K N 1.085 121.485 120.400 0.001 0.000 1.978 650 K HA -0.120 4.200 4.320 0.000 0.000 0.221 650 K C 0.145 176.746 176.600 0.001 0.000 1.036 650 K CA 1.378 57.667 56.287 0.003 0.000 0.996 650 K CB -0.432 32.071 32.500 0.005 0.000 0.755 650 K HN 0.382 nan 8.250 nan 0.000 0.445 651 D N 0.000 120.401 120.400 0.001 0.000 6.856 651 D HA 0.000 4.640 4.640 0.000 0.000 0.175 651 D CA 0.000 54.001 54.000 0.001 0.000 0.868 651 D CB 0.000 40.800 40.800 0.001 0.000 0.688 651 D HN 0.000 nan 8.370 nan 0.000 0.683