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 1pjm_1_A DATA FIRST_RESID 859 DATA SEQUENCE CGKRSAEGSN PPKPLKKLRG 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 859 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 859 C C 0.000 174.990 174.990 -0.000 0.000 1.270 859 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 859 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 860 G N 2.711 111.511 108.800 -0.000 0.000 2.818 860 G HA2 0.356 4.316 3.960 -0.000 0.000 0.109 860 G HA3 0.356 4.316 3.960 -0.000 0.000 0.109 860 G C -1.485 173.415 174.900 -0.000 0.000 1.206 860 G CA -0.490 44.610 45.100 -0.000 0.000 1.243 860 G HN 0.802 9.092 8.290 -0.000 0.000 0.609 861 K N 1.566 121.966 120.400 -0.000 0.000 2.511 861 K HA 0.174 4.494 4.320 -0.000 0.000 0.280 861 K C -0.172 176.428 176.600 -0.000 0.000 1.008 861 K CA 0.508 56.795 56.287 -0.000 0.000 1.050 861 K CB 0.528 33.028 32.500 -0.000 0.000 0.889 861 K HN 0.401 8.651 8.250 -0.000 0.000 0.484 862 R N 1.567 122.067 120.500 -0.000 0.000 2.393 862 R HA 0.218 4.558 4.340 -0.000 0.000 0.315 862 R C -0.188 176.112 176.300 -0.000 0.000 0.952 862 R CA -0.469 55.631 56.100 -0.000 0.000 0.842 862 R CB 1.631 31.931 30.300 -0.000 0.000 1.163 862 R HN 0.504 8.774 8.270 -0.000 0.000 0.450 863 S N 1.522 117.222 115.700 -0.000 0.000 2.576 863 S HA 0.103 4.573 4.470 -0.000 0.000 0.272 863 S C 0.271 174.871 174.600 -0.000 0.000 1.352 863 S CA -0.439 57.761 58.200 -0.000 0.000 1.021 863 S CB 0.856 64.056 63.200 -0.000 0.000 0.887 863 S HN 0.691 9.001 8.310 -0.000 0.000 0.542 864 A N 2.919 125.739 122.820 -0.000 0.000 2.444 864 A HA 0.334 4.654 4.320 -0.000 0.000 0.287 864 A C 0.182 177.766 177.584 -0.000 0.000 1.195 864 A CA -0.012 52.025 52.037 -0.000 0.000 0.858 864 A CB -0.248 18.752 19.000 -0.000 0.000 1.117 864 A HN 0.763 8.913 8.150 -0.000 0.000 0.521 865 E N 1.299 121.499 120.200 -0.000 0.000 2.292 865 E HA 0.622 4.972 4.350 -0.000 0.000 0.272 865 E C -0.016 176.584 176.600 -0.000 0.000 0.881 865 E CA -0.141 56.259 56.400 -0.000 0.000 0.754 865 E CB 2.252 31.951 29.700 -0.000 0.000 1.201 865 E HN 1.348 9.708 8.360 -0.000 0.000 0.425 866 G N 1.310 110.110 108.800 -0.000 0.000 2.423 866 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.684 866 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.684 866 G C 0.169 175.069 174.900 -0.000 0.000 1.309 866 G CA -0.449 44.651 45.100 -0.000 0.000 0.950 866 G HN 0.627 8.917 8.290 -0.000 0.000 0.587 867 S N -0.169 115.531 115.700 -0.000 0.000 2.873 867 S HA 0.313 4.783 4.470 -0.000 0.000 0.248 867 S C 1.126 175.726 174.600 -0.000 0.000 1.454 867 S CA 1.439 59.639 58.200 -0.000 0.000 1.067 867 S CB 0.549 63.749 63.200 -0.000 0.000 0.785 867 S HN 1.363 9.673 8.310 -0.000 0.000 0.472 868 N N -0.128 118.572 118.700 -0.000 0.000 2.451 868 N HA 0.196 4.936 4.740 -0.000 0.000 0.308 868 N C -2.598 172.912 175.510 -0.000 0.000 0.699 868 N CA 0.164 53.214 53.050 -0.000 0.000 1.060 868 N CB -0.950 37.537 38.487 -0.000 0.000 1.865 868 N HN 0.666 9.046 8.380 -0.000 0.000 1.333 869 P HA 0.484 4.904 4.420 -0.000 0.000 0.294 869 P C -2.592 174.708 177.300 -0.000 0.000 1.294 869 P CA -0.701 62.399 63.100 -0.000 0.000 0.827 869 P CB 1.353 33.053 31.700 -0.000 0.000 0.992 870 P HA 0.121 4.541 4.420 -0.000 0.000 0.275 870 P C 0.010 177.310 177.300 -0.000 0.000 1.270 870 P CA -0.356 62.744 63.100 -0.000 0.000 0.791 870 P CB 0.945 32.645 31.700 -0.000 0.000 1.089 871 K N 0.117 120.517 120.400 -0.000 0.000 2.508 871 K HA 0.041 4.361 4.320 -0.000 0.000 0.273 871 K C -1.868 174.732 176.600 -0.000 0.000 0.964 871 K CA -0.477 55.810 56.287 -0.000 0.000 0.948 871 K CB -0.972 31.528 32.500 -0.000 0.000 0.917 871 K HN 0.409 8.659 8.250 -0.000 0.000 0.512 872 P HA 0.049 4.469 4.420 -0.000 0.000 0.275 872 P C 0.490 177.790 177.300 -0.000 0.000 1.228 872 P CA -0.090 63.010 63.100 -0.000 0.000 0.786 872 P CB 0.556 32.256 31.700 -0.000 0.000 0.927 873 L N 0.570 121.793 121.223 -0.000 0.000 2.083 873 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 873 L C 0.915 177.785 176.870 -0.000 0.000 1.083 873 L CA 1.651 56.491 54.840 -0.000 0.000 0.752 873 L CB -0.573 41.486 42.059 -0.000 0.000 0.899 873 L HN 0.416 8.646 8.230 -0.000 0.000 0.433 874 K N -0.552 119.848 120.400 -0.000 0.000 2.395 874 K HA 0.572 4.892 4.320 -0.000 0.000 0.245 874 K C -0.910 175.690 176.600 -0.000 0.000 1.017 874 K CA -0.820 55.467 56.287 -0.000 0.000 0.852 874 K CB 1.970 34.470 32.500 -0.000 0.000 1.311 874 K HN -0.194 8.056 8.250 -0.000 0.000 0.452 875 K N 1.495 121.895 120.400 -0.000 0.000 2.541 875 K HA 0.305 4.625 4.320 -0.000 0.000 0.250 875 K C -1.556 175.044 176.600 -0.000 0.000 0.950 875 K CA -0.832 55.455 56.287 -0.000 0.000 0.805 875 K CB 1.718 34.218 32.500 -0.000 0.000 1.166 875 K HN 0.260 8.510 8.250 -0.000 0.000 0.430 876 L N 2.791 124.014 121.223 -0.000 0.000 2.326 876 L HA 0.343 4.683 4.340 -0.000 0.000 0.278 876 L C -0.167 176.703 176.870 -0.000 0.000 1.092 876 L CA -0.052 54.788 54.840 -0.000 0.000 0.810 876 L CB 0.870 42.929 42.059 -0.000 0.000 1.153 876 L HN 0.542 8.772 8.230 -0.000 0.000 0.439 877 R N 3.693 124.193 120.500 -0.000 0.000 2.196 877 R HA 0.523 4.863 4.340 -0.000 0.000 0.340 877 R C 0.056 176.356 176.300 -0.000 0.000 1.043 877 R CA -0.100 56.000 56.100 -0.000 0.000 0.883 877 R CB 0.406 30.706 30.300 -0.000 0.000 1.078 877 R HN 0.939 9.209 8.270 -0.000 0.000 0.462 878 G N 0.000 108.800 108.800 -0.000 0.000 0.000 878 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 878 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 878 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 878 G HN 0.000 8.290 8.290 -0.000 0.000 0.000