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 3gj7_1_D DATA FIRST_RESID 723 DATA SEQUENCE GTWDCDTCLV QNKPEAVKCV ACETPKP 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 723 G HA2 0.000 nan 3.960 nan 0.000 0.244 723 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 723 G C 0.000 174.975 174.900 0.126 0.000 0.946 723 G CA 0.000 45.145 45.100 0.075 0.000 0.502 724 T N -1.124 113.488 114.554 0.097 0.000 2.680 724 T HA 0.556 4.902 4.350 -0.007 0.000 0.314 724 T C 0.095 174.920 174.700 0.207 0.000 1.045 724 T CA 0.393 62.551 62.100 0.097 0.000 1.025 724 T CB 0.713 69.568 68.868 -0.022 0.000 1.000 724 T HN 1.524 nan 8.240 nan 0.000 0.535 725 W N -0.561 120.739 121.300 -0.000 0.000 3.217 725 W HA 0.548 5.208 4.660 -0.000 0.000 0.323 725 W C -1.911 174.608 176.519 -0.000 0.000 1.216 725 W CA -1.058 56.287 57.345 -0.000 0.000 1.194 725 W CB 0.723 30.183 29.460 -0.000 0.000 1.397 725 W HN 0.424 nan 8.180 nan 0.000 0.537 726 D N 1.809 122.307 120.400 0.165 0.000 2.198 726 D HA 0.206 4.842 4.640 -0.007 0.000 0.245 726 D C -0.024 176.372 176.300 0.160 0.000 1.079 726 D CA -0.094 53.915 54.000 0.015 0.000 0.854 726 D CB 2.001 42.819 40.800 0.031 0.000 1.148 726 D HN 0.498 nan 8.370 nan 0.000 0.456 727 C N 2.448 121.746 119.300 -0.004 0.000 2.648 727 C HA 0.011 4.467 4.460 -0.007 0.000 0.415 727 C C 1.764 176.831 174.990 0.128 0.000 1.366 727 C CA -0.179 58.931 59.018 0.153 0.000 1.756 727 C CB -0.473 27.285 27.740 0.029 0.000 2.549 727 C HN 0.637 nan 8.230 nan 0.000 0.597 728 D N 2.405 122.901 120.400 0.161 0.000 2.347 728 D HA -0.033 4.603 4.640 -0.007 0.000 0.215 728 D C 1.690 178.030 176.300 0.066 0.000 0.976 728 D CA 1.337 55.395 54.000 0.097 0.000 0.884 728 D CB 0.461 41.314 40.800 0.088 0.000 0.915 728 D HN 0.754 nan 8.370 nan 0.000 0.526 729 T N -1.664 112.931 114.554 0.070 0.000 2.953 729 T HA -0.021 4.325 4.350 -0.007 0.000 0.247 729 T C 1.870 176.588 174.700 0.030 0.000 1.029 729 T CA 1.068 63.196 62.100 0.046 0.000 1.144 729 T CB 0.035 68.933 68.868 0.050 0.000 0.870 729 T HN 0.476 nan 8.240 nan 0.000 0.446 730 C N 0.684 119.999 119.300 0.024 0.000 3.491 730 C HA 0.605 5.061 4.460 -0.007 0.000 0.298 730 C C 1.260 176.246 174.990 -0.008 0.000 1.424 730 C CA -0.731 58.290 59.018 0.005 0.000 1.772 730 C CB -1.106 26.633 27.740 -0.002 0.000 2.447 730 C HN 0.570 nan 8.230 nan 0.000 0.670 731 L N -0.810 120.410 121.223 -0.005 0.000 5.081 731 L HA -0.152 4.184 4.340 -0.007 0.000 0.423 731 L C 0.455 177.294 176.870 -0.052 0.000 1.019 731 L CA 0.182 55.012 54.840 -0.016 0.000 1.223 731 L CB -2.220 39.833 42.059 -0.009 0.000 1.940 731 L HN 0.362 nan 8.230 nan 0.000 0.675 732 V N 2.151 122.019 119.914 -0.078 0.000 2.655 732 V HA 0.005 4.120 4.120 -0.007 0.000 0.300 732 V C 1.045 177.016 176.094 -0.205 0.000 1.044 732 V CA 0.422 62.649 62.300 -0.122 0.000 1.095 732 V CB 1.396 33.147 31.823 -0.119 0.000 0.952 732 V HN 0.338 nan 8.190 nan 0.000 0.485 733 Q N 5.292 124.974 119.800 -0.195 0.000 2.296 733 Q HA 0.280 4.616 4.340 -0.007 0.000 0.262 733 Q C -0.587 175.181 176.000 -0.388 0.000 0.981 733 Q CA -0.125 55.524 55.803 -0.258 0.000 0.905 733 Q CB 0.678 29.321 28.738 -0.158 0.000 1.186 733 Q HN 0.688 nan 8.270 nan 0.000 0.399 734 N N 2.376 120.666 118.700 -0.684 0.000 2.362 734 N HA 0.283 5.019 4.740 -0.007 0.000 0.299 734 N C -0.725 174.454 175.510 -0.552 0.000 1.170 734 N CA -0.837 51.740 53.050 -0.789 0.000 0.825 734 N CB 1.528 39.145 38.487 -1.450 0.000 1.299 734 N HN 0.452 nan 8.380 nan 0.000 0.502 735 K N 1.146 121.401 120.400 -0.242 0.000 2.414 735 K HA 0.075 4.391 4.320 -0.007 0.000 0.272 735 K C -1.601 175.117 176.600 0.197 0.000 0.993 735 K CA -0.981 55.292 56.287 -0.024 0.000 0.964 735 K CB 0.505 33.019 32.500 0.024 0.000 0.925 735 K HN 0.304 nan 8.250 nan 0.000 0.487 736 P HA -0.162 nan 4.420 nan 0.000 0.220 736 P C 0.811 178.251 177.300 0.233 0.000 1.148 736 P CA 1.183 64.470 63.100 0.313 0.000 0.803 736 P CB 0.146 31.946 31.700 0.167 0.000 0.782 737 E N -0.471 119.831 120.200 0.172 0.000 2.435 737 E HA 0.102 4.447 4.350 -0.007 0.000 0.195 737 E C 0.567 177.256 176.600 0.149 0.000 1.029 737 E CA -0.049 56.423 56.400 0.120 0.000 0.865 737 E CB -0.344 29.402 29.700 0.077 0.000 0.833 737 E HN 0.033 nan 8.360 nan 0.000 0.510 738 A N 1.517 124.489 122.820 0.254 0.000 2.366 738 A HA 0.238 4.554 4.320 -0.007 0.000 0.272 738 A C 0.764 178.537 177.584 0.315 0.000 1.135 738 A CA -0.437 51.770 52.037 0.283 0.000 0.804 738 A CB 1.523 20.701 19.000 0.297 0.000 1.064 738 A HN 0.139 nan 8.150 nan 0.000 0.499 739 V N 2.351 122.374 119.914 0.181 0.000 3.506 739 V HA 0.162 4.278 4.120 -0.007 0.000 0.263 739 V C 0.686 176.844 176.094 0.106 0.000 1.203 739 V CA 1.727 64.072 62.300 0.074 0.000 1.133 739 V CB -0.768 31.071 31.823 0.027 0.000 0.802 739 V HN 0.949 nan 8.190 nan 0.000 0.459 740 K N -1.210 119.333 120.400 0.239 0.000 2.533 740 K HA 0.332 4.648 4.320 -0.007 0.000 0.272 740 K C -0.940 175.865 176.600 0.341 0.000 0.985 740 K CA -0.603 55.850 56.287 0.276 0.000 0.876 740 K CB 1.226 33.808 32.500 0.137 0.000 1.452 740 K HN -0.085 nan 8.250 nan 0.000 0.439 741 C N 1.974 121.458 119.300 0.306 0.000 2.633 741 C HA 0.023 4.479 4.460 -0.007 0.000 0.415 741 C C 2.071 177.081 174.990 0.034 0.000 1.393 741 C CA -0.297 58.784 59.018 0.105 0.000 1.700 741 C CB -0.379 27.406 27.740 0.074 0.000 2.541 741 C HN 0.661 nan 8.230 nan 0.000 0.603 742 V N 6.113 126.008 119.914 -0.031 0.000 2.867 742 V HA -0.078 4.038 4.120 -0.007 0.000 0.260 742 V C 1.936 178.018 176.094 -0.021 0.000 1.099 742 V CA 2.790 65.077 62.300 -0.023 0.000 1.122 742 V CB -0.455 31.338 31.823 -0.051 0.000 0.708 742 V HN 1.050 nan 8.190 nan 0.000 0.490 743 A N -0.725 122.078 122.820 -0.029 0.000 1.909 743 A HA -0.060 4.256 4.320 -0.007 0.000 0.210 743 A C 2.168 179.751 177.584 -0.002 0.000 1.273 743 A CA 1.066 53.090 52.037 -0.020 0.000 0.654 743 A CB -0.771 18.209 19.000 -0.033 0.000 0.945 743 A HN 0.832 nan 8.150 nan 0.000 0.471 744 C N -2.606 116.698 119.300 0.007 0.000 2.926 744 C HA 0.466 4.922 4.460 -0.007 0.000 0.272 744 C C 0.748 175.757 174.990 0.032 0.000 1.249 744 C CA 0.596 59.625 59.018 0.019 0.000 1.691 744 C CB -0.016 27.737 27.740 0.021 0.000 1.983 744 C HN 0.573 nan 8.230 nan 0.000 0.615 745 E N -0.431 119.795 120.200 0.045 0.000 4.129 745 E HA -0.158 4.188 4.350 -0.007 0.000 0.354 745 E C 0.080 176.725 176.600 0.075 0.000 0.673 745 E CA 1.520 57.954 56.400 0.056 0.000 1.347 745 E CB -2.630 27.092 29.700 0.038 0.000 1.722 745 E HN 0.709 nan 8.360 nan 0.000 0.410 746 T N 3.862 118.469 114.554 0.088 0.000 2.871 746 T HA 0.223 4.569 4.350 -0.007 0.000 0.296 746 T C -2.307 172.472 174.700 0.133 0.000 0.998 746 T CA -0.386 61.773 62.100 0.098 0.000 1.162 746 T CB 0.706 69.637 68.868 0.105 0.000 0.947 746 T HN -0.064 nan 8.240 nan 0.000 0.536 747 P HA 0.111 nan 4.420 nan 0.000 0.268 747 P C -0.001 177.284 177.300 -0.026 0.000 1.205 747 P CA -0.459 62.661 63.100 0.033 0.000 0.771 747 P CB 0.447 32.145 31.700 -0.004 0.000 0.858 748 K N 4.645 124.933 120.400 -0.187 0.000 2.491 748 K HA 0.044 4.360 4.320 -0.007 0.000 0.279 748 K C -1.779 174.615 176.600 -0.344 0.000 1.026 748 K CA -0.863 55.058 56.287 -0.610 0.000 1.070 748 K CB -0.510 31.362 32.500 -1.046 0.000 0.887 748 K HN 0.335 nan 8.250 nan 0.000 0.481 749 P HA 0.000 nan 4.420 nan 0.000 0.216 749 P CA 0.000 63.013 63.100 -0.145 0.000 0.800 749 P CB 0.000 31.654 31.700 -0.077 0.000 0.726