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_G 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 0.000 175.344 175.510 -0.276 0.000 1.280 641 N CA 0.000 52.836 53.050 -0.356 0.000 0.885 641 N CB 0.000 37.998 38.487 -0.814 0.000 1.341 642 H N 1.101 120.171 119.070 -0.000 0.000 3.199 642 H HA -0.010 4.546 4.556 -0.000 0.000 0.267 642 H C -2.018 173.310 175.328 -0.000 0.000 0.848 642 H CA -0.166 55.882 56.048 -0.000 0.000 1.426 642 H CB -0.714 29.048 29.762 -0.000 0.000 1.350 642 H HN 0.320 nan 8.280 nan 0.000 0.527 643 P HA -0.274 nan 4.420 nan 0.000 0.200 643 P C 1.898 179.229 177.300 0.051 0.000 1.007 643 P CA 1.673 64.803 63.100 0.051 0.000 0.916 643 P CB 0.041 31.760 31.700 0.031 0.000 0.696 644 M N -1.611 118.014 119.600 0.040 0.000 2.168 644 M HA -0.258 4.222 4.480 0.000 0.000 0.248 644 M C 2.031 178.346 176.300 0.025 0.000 1.086 644 M CA 2.222 57.539 55.300 0.028 0.000 1.070 644 M CB -1.918 30.695 32.600 0.022 0.000 1.332 644 M HN -0.014 nan 8.290 nan 0.000 0.399 645 L N 0.180 121.422 121.223 0.032 0.000 2.068 645 L HA -0.036 4.304 4.340 0.000 0.000 0.204 645 L C 2.585 179.473 176.870 0.029 0.000 1.076 645 L CA 1.566 56.418 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 0.273 nan 8.230 nan 0.000 0.439 646 M N 0.322 119.955 119.600 0.055 0.000 2.110 646 M HA -0.274 4.206 4.480 0.000 0.000 0.257 646 M C 2.126 178.445 176.300 0.032 0.000 1.071 646 M CA 2.048 57.380 55.300 0.055 0.000 1.096 646 M CB -1.412 31.229 32.600 0.068 0.000 1.300 646 M HN 0.641 nan 8.290 nan 0.000 0.411 647 N N 0.518 119.235 118.700 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 1.839 54.900 53.050 0.018 0.000 0.890 647 N CB -0.897 37.600 38.487 0.016 0.000 1.050 647 N HN 0.467 nan 8.380 nan 0.000 0.429 648 L N 0.674 121.904 121.223 0.012 0.000 2.353 648 L HA -0.340 4.000 4.340 0.000 0.000 0.232 648 L C 2.656 179.531 176.870 0.007 0.000 1.132 648 L CA 1.775 56.620 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 -0.730 120.498 121.223 0.008 0.000 2.011 649 L HA -0.402 3.938 4.340 0.000 0.000 0.225 649 L C 2.582 179.456 176.870 0.006 0.000 1.084 649 L CA 2.365 57.208 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 0.627 177.230 176.600 0.005 0.000 1.027 650 K CA 1.726 58.016 56.287 0.006 0.000 1.049 650 K CB -0.993 31.511 32.500 0.007 0.000 0.732 650 K HN 0.326 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