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 1mk9_1_A DATA FIRST_RESID 738 DATA SEQUENCE MWDTANNPLY KEA 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 738 M HA 0.000 nan 4.480 nan 0.000 0.227 738 M C 0.000 175.999 176.300 -0.502 0.000 1.140 738 M CA 0.000 55.049 55.300 -0.418 0.000 0.988 738 M CB 0.000 32.436 32.600 -0.273 0.000 1.302 739 W N 3.613 124.903 121.300 -0.016 0.000 2.606 739 W HA 0.606 5.271 4.660 0.010 0.000 0.332 739 W C -0.549 175.960 176.519 -0.016 0.000 1.052 739 W CA -0.457 56.876 57.345 -0.020 0.000 1.223 739 W CB 1.456 30.900 29.460 -0.026 0.000 1.383 739 W HN 0.374 nan 8.180 nan 0.000 0.524 740 D N 2.064 122.678 120.400 0.358 0.000 2.421 740 D HA 0.095 4.743 4.640 0.013 0.000 0.254 740 D C -0.372 176.014 176.300 0.143 0.000 1.238 740 D CA -0.225 53.885 54.000 0.183 0.000 0.919 740 D CB 1.772 42.648 40.800 0.128 0.000 1.152 740 D HN 0.188 nan 8.370 nan 0.000 0.552 741 T N -0.459 114.141 114.554 0.076 0.000 2.913 741 T HA 0.436 4.794 4.350 0.013 0.000 0.287 741 T C 1.149 175.864 174.700 0.025 0.000 1.008 741 T CA -0.343 61.759 62.100 0.003 0.000 1.067 741 T CB 1.438 70.287 68.868 -0.033 0.000 0.996 741 T HN 0.262 nan 8.240 nan 0.000 0.513 742 A N 3.392 126.225 122.820 0.022 0.000 2.208 742 A HA 0.202 4.530 4.320 0.013 0.000 0.209 742 A C 1.219 178.841 177.584 0.064 0.000 1.161 742 A CA 0.241 52.309 52.037 0.052 0.000 0.782 742 A CB -0.769 18.276 19.000 0.074 0.000 0.816 742 A HN 0.987 nan 8.150 nan 0.000 0.477 743 N N 0.550 119.288 118.700 0.064 0.000 2.705 743 N HA -0.166 4.582 4.740 0.013 0.000 0.255 743 N C -0.689 174.866 175.510 0.076 0.000 1.008 743 N CA 0.639 53.727 53.050 0.063 0.000 0.742 743 N CB -1.126 37.384 38.487 0.039 0.000 0.906 743 N HN 0.644 nan 8.380 nan 0.000 0.541 744 N N 0.887 119.673 118.700 0.143 0.000 2.444 744 N HA 0.226 4.974 4.740 0.013 0.000 0.271 744 N C -1.668 173.836 175.510 -0.011 0.000 1.069 744 N CA -1.683 51.431 53.050 0.107 0.000 0.965 744 N CB 1.106 39.755 38.487 0.271 0.000 1.092 744 N HN 0.014 nan 8.380 nan 0.000 0.476 745 P HA -0.085 nan 4.420 nan 0.000 0.224 745 P C 1.123 178.288 177.300 -0.225 0.000 1.142 745 P CA 0.618 63.654 63.100 -0.107 0.000 0.778 745 P CB 0.364 32.017 31.700 -0.078 0.000 0.764 746 L N -2.783 118.166 121.223 -0.458 0.000 2.093 746 L HA -0.139 4.209 4.340 0.013 0.000 0.208 746 L C 1.908 178.375 176.870 -0.672 0.000 1.085 746 L CA 1.929 56.364 54.840 -0.676 0.000 0.755 746 L CB -1.300 40.119 42.059 -1.067 0.000 0.904 746 L HN 0.091 nan 8.230 nan 0.000 0.435 747 Y N -2.183 118.095 120.300 -0.036 0.000 2.453 747 Y HA 0.242 4.795 4.550 0.004 0.000 0.273 747 Y C 1.071 176.948 175.900 -0.038 0.000 1.130 747 Y CA -1.082 56.991 58.100 -0.044 0.000 1.271 747 Y CB -0.794 37.628 38.460 -0.063 0.000 1.253 747 Y HN -0.309 nan 8.280 nan 0.000 0.512 748 K N 2.986 123.472 120.400 0.144 0.000 2.543 748 K HA -0.118 4.210 4.320 0.013 0.000 0.279 748 K C -0.238 176.373 176.600 0.019 0.000 1.001 748 K CA 0.535 56.860 56.287 0.064 0.000 1.088 748 K CB 0.054 32.585 32.500 0.052 0.000 0.863 748 K HN 0.484 nan 8.250 nan 0.000 0.488 749 E N 1.395 121.604 120.200 0.014 0.000 2.311 749 E HA 0.016 4.374 4.350 0.013 0.000 0.247 749 E C -0.227 176.369 176.600 -0.007 0.000 1.215 749 E CA -0.007 56.394 56.400 0.000 0.000 0.957 749 E CB 0.197 29.899 29.700 0.003 0.000 1.020 749 E HN 0.479 nan 8.360 nan 0.000 0.461 750 A N 0.000 122.809 122.820 -0.019 0.000 0.000 750 A HA 0.000 4.328 4.320 0.013 0.000 0.000 750 A CA 0.000 52.026 52.037 -0.019 0.000 0.000 750 A CB 0.000 18.986 19.000 -0.023 0.000 0.000 750 A HN 0.000 nan 8.150 nan 0.000 0.000