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_C DATA FIRST_RESID 641 DATA SEQUENCE NHPMLMNLLK D 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 641 N HA 0.000 nan 4.740 nan 0.000 0.220 641 N C 0.000 175.345 175.510 -0.274 0.000 1.280 641 N CA 0.000 52.837 53.050 -0.355 0.000 0.885 641 N CB 0.000 38.001 38.487 -0.810 0.000 1.341 642 H N 1.084 120.154 119.070 -0.000 0.000 3.199 642 H HA -0.011 4.545 4.556 -0.000 0.000 0.267 642 H C -2.020 173.308 175.328 -0.000 0.000 0.848 642 H CA -0.161 55.887 56.048 -0.000 0.000 1.426 642 H CB -0.713 29.049 29.762 -0.000 0.000 1.350 642 H HN 0.320 nan 8.280 nan 0.000 0.527 643 P HA -0.272 nan 4.420 nan 0.000 0.198 643 P C 1.900 179.230 177.300 0.051 0.000 1.043 643 P CA 1.665 64.796 63.100 0.051 0.000 0.892 643 P CB 0.041 31.759 31.700 0.031 0.000 0.701 644 M N -1.599 118.026 119.600 0.040 0.000 2.168 644 M HA -0.257 4.223 4.480 -0.000 0.000 0.248 644 M C 2.032 178.347 176.300 0.026 0.000 1.086 644 M CA 2.223 57.540 55.300 0.028 0.000 1.070 644 M CB -1.921 30.693 32.600 0.022 0.000 1.332 644 M HN -0.016 nan 8.290 nan 0.000 0.399 645 L N 0.185 121.427 121.223 0.032 0.000 2.068 645 L HA -0.037 4.303 4.340 -0.000 0.000 0.204 645 L C 2.587 179.474 176.870 0.029 0.000 1.076 645 L CA 1.570 56.422 54.840 0.019 0.000 0.753 645 L CB -0.642 41.417 42.059 -0.000 0.000 0.910 645 L HN 0.274 nan 8.230 nan 0.000 0.439 646 M N 0.313 119.946 119.600 0.055 0.000 2.110 646 M HA -0.273 4.207 4.480 -0.000 0.000 0.257 646 M C 2.124 178.443 176.300 0.032 0.000 1.071 646 M CA 2.041 57.374 55.300 0.055 0.000 1.096 646 M CB -1.409 31.233 32.600 0.069 0.000 1.300 646 M HN 0.640 nan 8.290 nan 0.000 0.411 647 N N 0.519 119.235 118.700 0.028 0.000 2.024 647 N HA -0.181 4.559 4.740 -0.000 0.000 0.189 647 N C 1.971 177.490 175.510 0.014 0.000 1.095 647 N CA 1.834 54.895 53.050 0.018 0.000 0.890 647 N CB -0.895 37.602 38.487 0.016 0.000 1.050 647 N HN 0.467 nan 8.380 nan 0.000 0.429 648 L N 0.676 121.906 121.223 0.012 0.000 2.353 648 L HA -0.340 4.000 4.340 -0.000 0.000 0.232 648 L C 2.655 179.530 176.870 0.007 0.000 1.132 648 L CA 1.771 56.616 54.840 0.009 0.000 0.857 648 L CB -0.711 41.352 42.059 0.008 0.000 0.941 648 L HN 0.436 nan 8.230 nan 0.000 0.451 649 L N -0.727 120.501 121.223 0.008 0.000 2.011 649 L HA -0.402 3.938 4.340 -0.000 0.000 0.225 649 L C 2.581 179.454 176.870 0.006 0.000 1.084 649 L CA 2.366 57.210 54.840 0.006 0.000 0.791 649 L CB -0.515 41.550 42.059 0.009 0.000 0.898 649 L HN 0.362 nan 8.230 nan 0.000 0.440 650 K N -0.019 120.385 120.400 0.007 0.000 1.974 650 K HA -0.210 4.110 4.320 -0.000 0.000 0.232 650 K C 0.626 177.229 176.600 0.005 0.000 1.027 650 K CA 1.721 58.012 56.287 0.006 0.000 1.049 650 K CB -0.995 31.509 32.500 0.007 0.000 0.732 650 K HN 0.325 nan 8.250 nan 0.000 0.452 651 D N 0.000 120.403 120.400 0.005 0.000 0.000 651 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 651 D CA 0.000 54.002 54.000 0.004 0.000 0.000 651 D CB 0.000 40.802 40.800 0.004 0.000 0.000 651 D HN 0.000 nan 8.370 nan 0.000 0.000