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_H 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 1.977 179.308 177.300 0.052 0.000 1.193 643 P CA 1.165 64.298 63.100 0.056 0.000 0.929 643 P CB 0.442 32.164 31.700 0.037 0.000 0.772 644 M N -1.281 118.347 119.600 0.046 0.000 2.352 644 M HA -0.231 4.249 4.480 0.000 0.000 0.260 644 M C 2.328 178.640 176.300 0.020 0.000 1.068 644 M CA 2.000 57.317 55.300 0.029 0.000 1.082 644 M CB -1.473 31.142 32.600 0.025 0.000 1.262 644 M HN -0.116 nan 8.290 nan 0.000 0.444 645 L N -0.610 120.621 121.223 0.014 0.000 2.064 645 L HA -0.315 4.025 4.340 0.000 0.000 0.216 645 L C 2.718 179.587 176.870 -0.001 0.000 1.077 645 L CA 1.535 56.365 54.840 -0.017 0.000 0.766 645 L CB -0.420 41.591 42.059 -0.080 0.000 0.890 645 L HN 0.379 nan 8.230 nan 0.000 0.435 646 M N -0.334 119.283 119.600 0.027 0.000 2.106 646 M HA -0.279 4.201 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 1.976 57.293 55.300 0.029 0.000 1.100 646 M CB -0.592 32.035 32.600 0.045 0.000 1.351 646 M HN 0.250 nan 8.290 nan 0.000 0.404 647 N N -0.919 117.790 118.700 0.015 0.000 2.354 647 N HA -0.043 4.697 4.740 0.000 0.000 0.179 647 N C 1.612 177.124 175.510 0.004 0.000 1.021 647 N CA 0.900 53.955 53.050 0.009 0.000 0.887 647 N CB -0.035 38.458 38.487 0.010 0.000 0.974 647 N HN 0.349 nan 8.380 nan 0.000 0.437 648 L N 0.435 121.659 121.223 0.001 0.000 2.046 648 L HA -0.136 4.204 4.340 0.000 0.000 0.208 648 L C 1.493 178.360 176.870 -0.005 0.000 1.077 648 L CA 0.983 55.821 54.840 -0.004 0.000 0.747 648 L CB -0.216 41.838 42.059 -0.009 0.000 0.896 648 L HN 0.128 nan 8.230 nan 0.000 0.432 649 L N -0.676 120.543 121.223 -0.006 0.000 2.591 649 L HA -0.008 4.332 4.340 0.000 0.000 0.228 649 L C 2.145 179.014 176.870 -0.001 0.000 1.133 649 L CA 0.890 55.727 54.840 -0.006 0.000 0.880 649 L CB -0.752 41.302 42.059 -0.008 0.000 1.033 649 L HN 0.148 nan 8.230 nan 0.000 0.450 650 K N 1.084 121.484 120.400 0.001 0.000 1.978 650 K HA -0.119 4.201 4.320 0.000 0.000 0.221 650 K C 0.145 176.745 176.600 0.002 0.000 1.036 650 K CA 1.375 57.664 56.287 0.003 0.000 0.996 650 K CB -0.428 32.074 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