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_E DATA FIRST_RESID 737 DATA SEQUENCE HMWDTANNPL YKEA 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 737 H HA 0.000 nan 4.556 nan 0.000 0.296 737 H C 0.000 175.052 175.328 -0.460 0.000 0.993 737 H CA 0.000 55.780 56.048 -0.447 0.000 1.023 737 H CB 0.000 29.268 29.762 -0.824 0.000 1.292 738 M N 1.814 121.263 119.600 -0.251 0.000 2.664 738 M HA 0.150 4.630 4.480 0.001 0.000 0.332 738 M C -0.578 175.650 176.300 -0.119 0.000 1.354 738 M CA -0.065 55.155 55.300 -0.134 0.000 1.399 738 M CB 0.020 32.578 32.600 -0.069 0.000 1.224 738 M HN 0.274 nan 8.290 nan 0.000 0.479 739 W N 1.657 122.982 121.300 0.040 0.000 2.137 739 W HA 0.107 4.767 4.660 0.000 0.000 0.344 739 W C 0.171 176.695 176.519 0.008 0.000 1.286 739 W CA -0.015 57.342 57.345 0.021 0.000 1.240 739 W CB 0.355 29.823 29.460 0.014 0.000 1.141 739 W HN 0.397 nan 8.180 nan 0.000 0.579 740 D N 0.689 121.279 120.400 0.318 0.000 2.492 740 D HA 0.138 4.778 4.640 0.001 0.000 0.248 740 D C -0.497 175.895 176.300 0.153 0.000 1.101 740 D CA -0.396 53.707 54.000 0.171 0.000 0.840 740 D CB 1.308 42.177 40.800 0.115 0.000 1.209 740 D HN 0.082 nan 8.370 nan 0.000 0.524 741 T N 1.677 116.288 114.554 0.095 0.000 2.901 741 T HA 0.406 4.757 4.350 0.001 0.000 0.301 741 T C 1.153 175.874 174.700 0.036 0.000 1.012 741 T CA 0.071 62.197 62.100 0.044 0.000 1.135 741 T CB 1.012 69.899 68.868 0.031 0.000 0.936 741 T HN 0.390 nan 8.240 nan 0.000 0.539 742 A N 4.312 127.142 122.820 0.017 0.000 1.935 742 A HA 0.200 4.521 4.320 0.001 0.000 0.214 742 A C 1.126 178.735 177.584 0.041 0.000 1.178 742 A CA 0.532 52.588 52.037 0.032 0.000 0.640 742 A CB -0.300 18.719 19.000 0.032 0.000 0.825 742 A HN 0.974 nan 8.150 nan 0.000 0.447 743 N N 0.260 118.986 118.700 0.043 0.000 2.806 743 N HA -0.131 4.609 4.740 0.001 0.000 0.248 743 N C -0.988 174.553 175.510 0.052 0.000 1.081 743 N CA 0.600 53.675 53.050 0.042 0.000 0.680 743 N CB -1.370 37.135 38.487 0.030 0.000 0.941 743 N HN 0.575 nan 8.380 nan 0.000 0.554 744 N N 0.736 119.488 118.700 0.087 0.000 2.400 744 N HA 0.356 5.097 4.740 0.001 0.000 0.288 744 N C -1.628 173.904 175.510 0.037 0.000 1.024 744 N CA -1.795 51.304 53.050 0.082 0.000 0.894 744 N CB 1.537 40.128 38.487 0.173 0.000 1.173 744 N HN -0.101 nan 8.380 nan 0.000 0.487 745 P HA -0.110 nan 4.420 nan 0.000 0.216 745 P C 1.370 178.596 177.300 -0.123 0.000 1.150 745 P CA 0.779 63.849 63.100 -0.050 0.000 0.843 745 P CB 0.364 32.035 31.700 -0.048 0.000 0.787 746 L N -2.811 118.272 121.223 -0.233 0.000 2.450 746 L HA -0.143 4.197 4.340 0.001 0.000 0.224 746 L C 1.391 177.828 176.870 -0.721 0.000 1.149 746 L CA 2.020 56.565 54.840 -0.492 0.000 0.816 746 L CB -1.411 40.245 42.059 -0.672 0.000 0.932 746 L HN 0.151 nan 8.230 nan 0.000 0.449 747 Y N -1.675 118.603 120.300 -0.037 0.000 2.494 747 Y HA 0.273 4.824 4.550 0.001 0.000 0.271 747 Y C 1.147 177.020 175.900 -0.045 0.000 1.113 747 Y CA -0.679 57.392 58.100 -0.049 0.000 1.240 747 Y CB 0.575 38.995 38.460 -0.068 0.000 1.268 747 Y HN -0.078 nan 8.280 nan 0.000 0.510 748 K N 1.067 121.516 120.400 0.081 0.000 2.208 748 K HA 0.169 4.489 4.320 0.001 0.000 0.247 748 K C -0.134 176.472 176.600 0.010 0.000 0.953 748 K CA -0.792 55.520 56.287 0.042 0.000 0.837 748 K CB 1.492 34.015 32.500 0.039 0.000 1.131 748 K HN -0.011 nan 8.250 nan 0.000 0.431 749 E N 1.511 121.716 120.200 0.007 0.000 3.619 749 E HA -0.143 4.207 4.350 0.001 0.000 0.269 749 E C -0.856 175.742 176.600 -0.005 0.000 1.087 749 E CA -0.049 56.351 56.400 -0.000 0.000 1.113 749 E CB -0.223 29.478 29.700 0.002 0.000 1.004 749 E HN 0.472 nan 8.360 nan 0.000 0.431 750 A N 0.000 122.814 122.820 -0.010 0.000 2.254 750 A HA 0.000 4.321 4.320 0.001 0.000 0.244 750 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 750 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 750 A HN 0.000 nan 8.150 nan 0.000 0.486