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 3gj8_1_D DATA FIRST_RESID 849 DATA SEQUENCE SWDCEVCLVQ NKADSTKCIA CESAKP 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 849 S HA 0.000 nan 4.470 nan 0.000 0.327 849 S C 0.000 174.726 174.600 0.210 0.000 1.055 849 S CA 0.000 58.281 58.200 0.135 0.000 1.107 849 S CB 0.000 63.200 63.200 0.001 0.000 0.593 850 W N 0.938 122.238 121.300 -0.000 0.000 3.127 850 W HA 0.639 5.299 4.660 -0.000 0.000 0.330 850 W C -1.876 174.643 176.519 -0.000 0.000 1.187 850 W CA -0.659 56.687 57.345 -0.000 0.000 1.198 850 W CB 0.448 29.908 29.460 -0.000 0.000 1.408 850 W HN 0.573 nan 8.180 nan 0.000 0.529 851 D N 1.919 122.390 120.400 0.120 0.000 2.264 851 D HA 0.154 4.794 4.640 -0.000 0.000 0.250 851 D C 0.126 176.503 176.300 0.130 0.000 1.113 851 D CA -0.009 53.987 54.000 -0.007 0.000 0.871 851 D CB 1.896 42.710 40.800 0.025 0.000 1.167 851 D HN 0.463 nan 8.370 nan 0.000 0.447 852 C N 2.894 122.177 119.300 -0.028 0.000 2.648 852 C HA 0.022 4.482 4.460 -0.000 0.000 0.415 852 C C 1.924 176.989 174.990 0.125 0.000 1.366 852 C CA -0.177 58.925 59.018 0.140 0.000 1.756 852 C CB -0.507 27.244 27.740 0.018 0.000 2.549 852 C HN 0.681 nan 8.230 nan 0.000 0.597 853 E N 3.061 123.359 120.200 0.163 0.000 2.358 853 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 853 E C 1.368 178.009 176.600 0.068 0.000 1.010 853 E CA 1.121 57.580 56.400 0.098 0.000 0.856 853 E CB 0.239 29.993 29.700 0.089 0.000 0.795 853 E HN 0.698 nan 8.360 nan 0.000 0.504 854 V N -0.258 119.701 119.914 0.075 0.000 2.426 854 V HA -0.122 3.998 4.120 -0.000 0.000 0.242 854 V C 2.165 178.279 176.094 0.033 0.000 1.036 854 V CA 1.412 63.743 62.300 0.051 0.000 1.044 854 V CB 0.211 32.068 31.823 0.056 0.000 0.688 854 V HN 0.721 nan 8.190 nan 0.000 0.462 855 C N -1.933 117.383 119.300 0.027 0.000 3.491 855 C HA 0.542 5.002 4.460 -0.000 0.000 0.298 855 C C 1.322 176.307 174.990 -0.009 0.000 1.424 855 C CA -0.340 58.682 59.018 0.006 0.000 1.772 855 C CB -0.343 27.397 27.740 -0.000 0.000 2.447 855 C HN 0.494 nan 8.230 nan 0.000 0.670 856 L N -0.782 120.436 121.223 -0.008 0.000 5.044 856 L HA -0.143 4.196 4.340 -0.000 0.000 0.412 856 L C 0.349 177.184 176.870 -0.058 0.000 0.971 856 L CA 0.136 54.963 54.840 -0.022 0.000 1.411 856 L CB -2.171 39.880 42.059 -0.013 0.000 1.884 856 L HN 0.358 nan 8.230 nan 0.000 0.631 857 V N 1.127 120.990 119.914 -0.085 0.000 2.637 857 V HA 0.033 4.152 4.120 -0.000 0.000 0.296 857 V C 0.879 176.844 176.094 -0.216 0.000 1.046 857 V CA 0.401 62.623 62.300 -0.129 0.000 1.066 857 V CB 1.483 33.228 31.823 -0.129 0.000 0.968 857 V HN 0.237 nan 8.190 nan 0.000 0.483 858 Q N 5.045 124.723 119.800 -0.204 0.000 2.295 858 Q HA 0.208 4.548 4.340 -0.000 0.000 0.259 858 Q C -0.325 175.449 176.000 -0.378 0.000 0.976 858 Q CA -0.224 55.419 55.803 -0.268 0.000 0.923 858 Q CB 0.542 29.182 28.738 -0.163 0.000 1.185 858 Q HN 0.783 nan 8.270 nan 0.000 0.410 859 N N 2.903 121.201 118.700 -0.670 0.000 2.563 859 N HA 0.408 5.147 4.740 -0.000 0.000 0.288 859 N C -0.959 174.274 175.510 -0.462 0.000 1.246 859 N CA -0.573 52.048 53.050 -0.715 0.000 0.946 859 N CB 1.223 38.909 38.487 -1.335 0.000 1.213 859 N HN 0.466 nan 8.380 nan 0.000 0.578 860 K N 0.218 120.495 120.400 -0.205 0.000 2.123 860 K HA 0.478 4.797 4.320 -0.000 0.000 0.248 860 K C 0.782 177.506 176.600 0.207 0.000 0.969 860 K CA -0.620 55.664 56.287 -0.005 0.000 0.882 860 K CB 1.411 33.919 32.500 0.013 0.000 1.080 860 K HN 0.554 nan 8.250 nan 0.000 0.441 861 A N 1.882 124.818 122.820 0.194 0.000 1.873 861 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 861 A C 1.608 179.312 177.584 0.200 0.000 1.193 861 A CA 2.475 54.649 52.037 0.229 0.000 0.629 861 A CB -0.793 18.282 19.000 0.125 0.000 0.826 861 A HN 0.955 nan 8.150 nan 0.000 0.447 862 D N 0.984 121.466 120.400 0.137 0.000 2.144 862 D HA -0.086 4.553 4.640 -0.000 0.000 0.199 862 D C 1.200 177.579 176.300 0.130 0.000 0.984 862 D CA 0.987 55.047 54.000 0.101 0.000 0.834 862 D CB -1.337 39.504 40.800 0.068 0.000 0.955 862 D HN 0.477 nan 8.370 nan 0.000 0.465 863 S N -0.946 114.877 115.700 0.205 0.000 2.537 863 S HA 0.128 4.598 4.470 -0.000 0.000 0.286 863 S C 0.998 175.767 174.600 0.282 0.000 1.299 863 S CA -0.005 58.340 58.200 0.243 0.000 1.067 863 S CB 1.308 64.666 63.200 0.263 0.000 0.864 863 S HN 0.252 nan 8.310 nan 0.000 0.494 864 T N 1.659 116.305 114.554 0.153 0.000 3.057 864 T HA 0.151 4.500 4.350 -0.000 0.000 0.254 864 T C 0.390 175.130 174.700 0.065 0.000 1.094 864 T CA 0.230 62.352 62.100 0.036 0.000 1.088 864 T CB -0.398 68.471 68.868 0.002 0.000 0.934 864 T HN 0.878 nan 8.240 nan 0.000 0.497 865 K N -0.364 120.168 120.400 0.220 0.000 2.444 865 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 865 K C -0.938 175.898 176.600 0.393 0.000 0.993 865 K CA -1.006 55.438 56.287 0.262 0.000 0.847 865 K CB 0.948 33.528 32.500 0.133 0.000 1.340 865 K HN -0.069 nan 8.250 nan 0.000 0.446 866 C N 2.475 121.994 119.300 0.364 0.000 2.648 866 C HA 0.136 4.596 4.460 -0.000 0.000 0.415 866 C C 1.923 176.946 174.990 0.055 0.000 1.366 866 C CA -0.554 58.555 59.018 0.150 0.000 1.756 866 C CB -1.346 26.457 27.740 0.104 0.000 2.549 866 C HN 0.973 nan 8.230 nan 0.000 0.597 867 I N 4.874 125.434 120.570 -0.018 0.000 2.756 867 I HA -0.047 4.123 4.170 -0.000 0.000 0.262 867 I C 1.948 178.056 176.117 -0.016 0.000 1.225 867 I CA 1.746 63.038 61.300 -0.014 0.000 1.472 867 I CB 0.133 38.108 38.000 -0.042 0.000 1.094 867 I HN 0.893 nan 8.210 nan 0.000 0.454 868 A N -0.121 122.682 122.820 -0.028 0.000 1.884 868 A HA -0.150 4.170 4.320 -0.000 0.000 0.212 868 A C 2.225 179.809 177.584 0.001 0.000 1.265 868 A CA 0.868 52.893 52.037 -0.019 0.000 0.626 868 A CB -0.959 18.020 19.000 -0.034 0.000 0.943 868 A HN 0.645 nan 8.150 nan 0.000 0.466 869 C N -2.490 116.817 119.300 0.011 0.000 2.906 869 C HA 0.451 4.911 4.460 -0.000 0.000 0.274 869 C C 0.699 175.712 174.990 0.039 0.000 1.257 869 C CA 0.597 59.629 59.018 0.023 0.000 1.695 869 C CB -0.212 27.543 27.740 0.025 0.000 1.958 869 C HN 0.593 nan 8.230 nan 0.000 0.619 870 E N 0.286 120.518 120.200 0.053 0.000 4.028 870 E HA -0.161 4.188 4.350 -0.000 0.000 0.343 870 E C 0.245 176.894 176.600 0.081 0.000 0.700 870 E CA 1.257 57.695 56.400 0.063 0.000 1.288 870 E CB -2.179 27.546 29.700 0.042 0.000 1.677 870 E HN 0.745 nan 8.360 nan 0.000 0.424 871 S N 0.473 116.232 115.700 0.098 0.000 2.560 871 S HA 0.396 4.866 4.470 -0.000 0.000 0.284 871 S C 0.588 175.274 174.600 0.144 0.000 1.327 871 S CA 0.311 58.575 58.200 0.106 0.000 1.055 871 S CB 1.117 64.384 63.200 0.112 0.000 0.868 871 S HN 0.447 nan 8.310 nan 0.000 0.506 872 A N 3.054 125.915 122.820 0.069 0.000 2.351 872 A HA 0.341 4.661 4.320 -0.000 0.000 0.257 872 A C 0.410 177.932 177.584 -0.104 0.000 1.087 872 A CA -0.510 51.529 52.037 0.003 0.000 0.798 872 A CB 0.213 19.193 19.000 -0.034 0.000 1.033 872 A HN 0.786 nan 8.150 nan 0.000 0.488 873 K N 1.877 122.047 120.400 -0.383 0.000 2.350 873 K HA 0.307 4.626 4.320 -0.000 0.000 0.279 873 K C -1.932 174.424 176.600 -0.406 0.000 1.027 873 K CA -0.987 54.816 56.287 -0.807 0.000 0.969 873 K CB 0.018 31.676 32.500 -1.403 0.000 0.954 873 K HN 0.525 nan 8.250 nan 0.000 0.474 874 P HA 0.000 nan 4.420 nan 0.000 0.216 874 P CA 0.000 63.005 63.100 -0.158 0.000 0.800 874 P CB 0.000 31.647 31.700 -0.088 0.000 0.726