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 1h3o_1_A DATA FIRST_RESID 870 DATA SEQUENCE FLLQAPLQRR ILEIGKKHGI TELHPDVVSY VSHATQQRLQ NLVEKISET 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 870 F HA 0.000 nan 4.527 nan 0.000 0.279 870 F C 0.000 175.798 175.800 -0.003 0.000 0.967 870 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 870 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 871 L N 3.252 124.479 121.223 0.007 0.000 2.439 871 L HA 0.346 4.686 4.340 0.000 0.000 0.259 871 L C -0.178 176.653 176.870 -0.065 0.000 1.129 871 L CA -0.938 53.854 54.840 -0.079 0.000 0.803 871 L CB 0.954 43.049 42.059 0.060 0.000 1.161 871 L HN 0.055 nan 8.230 nan 0.000 0.462 872 L N 1.840 123.021 121.223 -0.070 0.000 2.485 872 L HA -0.007 4.333 4.340 0.000 0.000 0.279 872 L C 1.326 178.188 176.870 -0.013 0.000 1.124 872 L CA 0.243 55.056 54.840 -0.046 0.000 0.888 872 L CB 0.656 42.687 42.059 -0.047 0.000 1.217 872 L HN 0.729 nan 8.230 nan 0.000 0.464 873 Q N 3.891 123.688 119.800 -0.004 0.000 2.029 873 Q HA -0.289 4.051 4.340 0.000 0.000 0.209 873 Q C 2.060 178.067 176.000 0.012 0.000 0.999 873 Q CA 2.688 58.498 55.803 0.011 0.000 0.857 873 Q CB 0.070 28.815 28.738 0.013 0.000 0.926 873 Q HN 0.868 nan 8.270 nan 0.000 0.415 874 A N 1.249 124.071 122.820 0.004 0.000 1.841 874 A HA -0.141 4.179 4.320 0.000 0.000 0.216 874 A C -0.225 177.364 177.584 0.007 0.000 1.199 874 A CA 1.796 53.837 52.037 0.005 0.000 0.621 874 A CB -1.908 17.092 19.000 0.000 0.000 0.835 874 A HN 0.597 nan 8.150 nan 0.000 0.445 875 P HA -0.119 nan 4.420 nan 0.000 0.218 875 P C 1.678 178.985 177.300 0.012 0.000 1.149 875 P CA 1.119 64.222 63.100 0.005 0.000 0.817 875 P CB -0.151 31.548 31.700 -0.001 0.000 0.785 876 L N 0.503 121.734 121.223 0.015 0.000 1.994 876 L HA -0.157 4.183 4.340 0.000 0.000 0.208 876 L C 2.818 179.706 176.870 0.030 0.000 1.071 876 L CA 1.970 56.825 54.840 0.025 0.000 0.745 876 L CB -1.780 40.299 42.059 0.032 0.000 0.892 876 L HN -0.106 nan 8.230 nan 0.000 0.431 877 Q N -0.657 119.160 119.800 0.029 0.000 2.062 877 Q HA -0.317 4.023 4.340 0.000 0.000 0.209 877 Q C 2.426 178.443 176.000 0.028 0.000 0.996 877 Q CA 2.491 58.313 55.803 0.031 0.000 0.859 877 Q CB -0.124 28.628 28.738 0.025 0.000 0.920 877 Q HN 0.441 nan 8.270 nan 0.000 0.415 878 R N -0.405 120.107 120.500 0.021 0.000 2.091 878 R HA -0.156 4.184 4.340 0.000 0.000 0.238 878 R C 2.424 178.738 176.300 0.024 0.000 1.136 878 R CA 1.843 57.955 56.100 0.020 0.000 0.959 878 R CB -0.205 30.104 30.300 0.015 0.000 0.856 878 R HN 0.161 nan 8.270 nan 0.000 0.437 879 R N 0.410 120.925 120.500 0.025 0.000 2.115 879 R HA -0.027 4.313 4.340 0.000 0.000 0.230 879 R C 1.957 178.277 176.300 0.034 0.000 1.111 879 R CA 1.204 57.321 56.100 0.028 0.000 0.976 879 R CB -0.123 30.192 30.300 0.024 0.000 0.870 879 R HN 0.200 nan 8.270 nan 0.000 0.445 880 I N 0.288 120.879 120.570 0.036 0.000 2.163 880 I HA -0.285 3.885 4.170 0.000 0.000 0.240 880 I C 2.003 178.146 176.117 0.044 0.000 1.081 880 I CA 1.146 62.470 61.300 0.040 0.000 1.353 880 I CB -0.237 37.791 38.000 0.046 0.000 1.054 880 I HN 0.203 nan 8.210 nan 0.000 0.407 881 L N 0.485 121.732 121.223 0.040 0.000 2.081 881 L HA -0.265 4.075 4.340 0.000 0.000 0.212 881 L C 2.655 179.551 176.870 0.043 0.000 1.080 881 L CA 1.537 56.401 54.840 0.039 0.000 0.754 881 L CB -0.569 41.508 42.059 0.030 0.000 0.893 881 L HN 0.328 nan 8.230 nan 0.000 0.433 882 E N 0.617 120.841 120.200 0.041 0.000 2.072 882 E HA -0.220 4.130 4.350 0.000 0.000 0.191 882 E C 2.303 178.944 176.600 0.067 0.000 0.985 882 E CA 1.232 57.658 56.400 0.044 0.000 0.801 882 E CB -0.017 29.705 29.700 0.036 0.000 0.750 882 E HN 0.521 nan 8.360 nan 0.000 0.452 883 I N 0.577 121.193 120.570 0.077 0.000 2.394 883 I HA -0.147 4.023 4.170 0.000 0.000 0.251 883 I C 2.522 178.759 176.117 0.200 0.000 1.136 883 I CA 0.944 62.319 61.300 0.123 0.000 1.425 883 I CB -0.482 37.553 38.000 0.060 0.000 1.079 883 I HN 0.200 nan 8.210 nan 0.000 0.425 884 G N 1.003 109.877 108.800 0.124 0.000 2.418 884 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 884 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 884 G C 1.715 176.689 174.900 0.123 0.000 1.158 884 G CA 0.461 45.637 45.100 0.127 0.000 0.771 884 G HN 0.297 nan 8.290 nan 0.000 0.545 885 K N 0.203 120.650 120.400 0.078 0.000 2.074 885 K HA -0.141 4.179 4.320 0.000 0.000 0.209 885 K C 2.362 178.964 176.600 0.003 0.000 1.048 885 K CA 1.484 57.793 56.287 0.038 0.000 0.926 885 K CB -0.071 32.444 32.500 0.024 0.000 0.713 885 K HN 0.099 nan 8.250 nan 0.000 0.444 886 K N -0.085 120.314 120.400 -0.002 0.000 2.504 886 K HA -0.039 4.281 4.320 0.000 0.000 0.195 886 K C -0.045 176.240 176.600 -0.524 0.000 1.036 886 K CA 0.902 57.059 56.287 -0.217 0.000 0.984 886 K CB 0.116 32.480 32.500 -0.226 0.000 0.788 886 K HN 0.273 nan 8.250 nan 0.000 0.488 887 H N -1.408 117.669 119.070 0.011 0.000 2.535 887 H HA 0.301 4.857 4.556 0.000 0.000 0.232 887 H C 0.603 175.938 175.328 0.012 0.000 1.405 887 H CA -0.213 55.842 56.048 0.011 0.000 1.224 887 H CB 0.589 30.359 29.762 0.013 0.000 1.763 887 H HN 0.160 nan 8.280 nan 0.000 0.529 888 G N 0.956 109.787 108.800 0.051 0.000 2.244 888 G HA2 -0.299 3.661 3.960 0.000 0.000 0.274 888 G HA3 -0.299 3.661 3.960 0.000 0.000 0.274 888 G C 0.050 174.980 174.900 0.049 0.000 1.002 888 G CA 0.372 45.496 45.100 0.041 0.000 0.740 888 G HN 0.370 nan 8.290 nan 0.000 0.516 889 I N 0.825 121.432 120.570 0.063 0.000 2.354 889 I HA 0.351 4.521 4.170 0.000 0.000 0.292 889 I C 1.352 177.494 176.117 0.042 0.000 0.989 889 I CA -0.023 61.309 61.300 0.054 0.000 1.188 889 I CB 1.290 39.329 38.000 0.064 0.000 1.342 889 I HN 0.035 nan 8.210 nan 0.000 0.457 890 T N 4.014 118.587 114.554 0.032 0.000 3.042 890 T HA 0.224 4.574 4.350 0.000 0.000 0.245 890 T C 0.644 175.358 174.700 0.024 0.000 1.029 890 T CA 0.253 62.368 62.100 0.024 0.000 1.120 890 T CB 0.642 69.521 68.868 0.018 0.000 0.917 890 T HN 0.504 nan 8.240 nan 0.000 0.467 891 E N 0.383 120.599 120.200 0.026 0.000 2.423 891 E HA 0.651 5.001 4.350 0.000 0.000 0.269 891 E C -1.845 174.777 176.600 0.036 0.000 0.948 891 E CA -1.064 55.350 56.400 0.024 0.000 0.802 891 E CB 2.297 32.006 29.700 0.014 0.000 1.339 891 E HN 0.107 nan 8.360 nan 0.000 0.445 892 L N -1.287 119.958 121.223 0.036 0.000 2.493 892 L HA 0.502 4.842 4.340 0.000 0.000 0.265 892 L C -0.600 176.312 176.870 0.069 0.000 0.954 892 L CA -0.817 54.060 54.840 0.061 0.000 0.844 892 L CB 1.128 43.224 42.059 0.061 0.000 1.302 892 L HN 0.519 nan 8.230 nan 0.000 0.405 893 H N 4.456 123.533 119.070 0.010 0.000 2.972 893 H HA 0.170 4.726 4.556 0.000 0.000 0.343 893 H C -1.505 173.832 175.328 0.014 0.000 1.054 893 H CA 0.421 56.472 56.048 0.006 0.000 1.412 893 H CB 1.160 30.918 29.762 -0.007 0.000 1.385 893 H HN 0.638 nan 8.280 nan 0.000 0.600 894 P HA -0.244 nan 4.420 nan 0.000 0.211 894 P C 0.608 177.978 177.300 0.118 0.000 1.181 894 P CA 2.035 65.143 63.100 0.014 0.000 0.929 894 P CB 0.020 31.684 31.700 -0.060 0.000 0.789 895 D N -0.531 119.987 120.400 0.196 0.000 2.403 895 D HA -0.070 4.570 4.640 0.000 0.000 0.227 895 D C 1.624 178.023 176.300 0.165 0.000 0.995 895 D CA 0.199 54.295 54.000 0.161 0.000 0.928 895 D CB -1.259 39.629 40.800 0.146 0.000 0.887 895 D HN 0.042 nan 8.370 nan 0.000 0.529 896 V N 0.222 120.235 119.914 0.165 0.000 2.490 896 V HA -0.242 3.878 4.120 0.000 0.000 0.250 896 V C 2.472 178.673 176.094 0.179 0.000 1.061 896 V CA 1.068 63.465 62.300 0.162 0.000 1.064 896 V CB -0.216 31.687 31.823 0.133 0.000 0.670 896 V HN 0.243 nan 8.190 nan 0.000 0.461 897 V N -0.599 119.396 119.914 0.135 0.000 2.261 897 V HA -0.275 3.845 4.120 0.000 0.000 0.246 897 V C 2.623 178.792 176.094 0.126 0.000 1.047 897 V CA 2.458 64.825 62.300 0.111 0.000 1.015 897 V CB -0.833 31.038 31.823 0.080 0.000 0.642 897 V HN 0.607 nan 8.190 nan 0.000 0.446 898 S N -1.408 114.374 115.700 0.137 0.000 2.368 898 S HA -0.254 4.216 4.470 0.000 0.000 0.225 898 S C 2.000 176.716 174.600 0.193 0.000 1.030 898 S CA 1.843 60.127 58.200 0.141 0.000 0.999 898 S CB -0.461 62.816 63.200 0.127 0.000 0.844 898 S HN 0.637 nan 8.310 nan 0.000 0.459 899 Y N 1.965 122.321 120.300 0.093 0.000 2.145 899 Y HA -0.101 4.449 4.550 0.000 0.000 0.286 899 Y C 2.270 178.225 175.900 0.091 0.000 1.145 899 Y CA 1.604 59.764 58.100 0.100 0.000 1.148 899 Y CB -0.683 37.811 38.460 0.056 0.000 0.981 899 Y HN 0.121 nan 8.280 nan 0.000 0.507 900 V N -1.021 118.950 119.914 0.094 0.000 2.407 900 V HA -0.280 3.840 4.120 0.000 0.000 0.248 900 V C 2.625 178.723 176.094 0.008 0.000 1.055 900 V CA 2.005 64.311 62.300 0.010 0.000 1.049 900 V CB -1.006 30.858 31.823 0.068 0.000 0.662 900 V HN 0.491 nan 8.190 nan 0.000 0.455 901 S N -0.895 114.850 115.700 0.074 0.000 2.368 901 S HA -0.278 4.192 4.470 0.000 0.000 0.225 901 S C 2.156 176.834 174.600 0.131 0.000 1.030 901 S CA 1.866 60.142 58.200 0.126 0.000 0.999 901 S CB -0.404 62.880 63.200 0.141 0.000 0.844 901 S HN 0.779 nan 8.310 nan 0.000 0.459 902 H N 1.494 120.528 119.070 -0.060 0.000 2.326 902 H HA 0.183 4.739 4.556 0.000 0.000 0.301 902 H C 2.225 177.427 175.328 -0.210 0.000 1.081 902 H CA 1.793 57.763 56.048 -0.129 0.000 1.334 902 H CB -1.007 28.672 29.762 -0.138 0.000 1.385 902 H HN 0.414 nan 8.280 nan 0.000 0.504 903 A N -0.618 122.048 122.820 -0.258 0.000 1.933 903 A HA -0.153 4.167 4.320 0.000 0.000 0.218 903 A C 2.579 180.060 177.584 -0.172 0.000 1.175 903 A CA 2.111 53.953 52.037 -0.324 0.000 0.628 903 A CB -0.966 17.811 19.000 -0.371 0.000 0.814 903 A HN 0.538 nan 8.150 nan 0.000 0.444 904 T N -0.501 114.000 114.554 -0.087 0.000 2.867 904 T HA -0.134 4.216 4.350 0.000 0.000 0.268 904 T C 2.044 176.689 174.700 -0.092 0.000 1.057 904 T CA 1.339 63.419 62.100 -0.034 0.000 1.136 904 T CB -0.168 68.737 68.868 0.063 0.000 0.874 904 T HN 0.547 nan 8.240 nan 0.000 0.466 905 Q N 0.532 120.216 119.800 -0.192 0.000 2.123 905 Q HA -0.113 4.227 4.340 0.000 0.000 0.199 905 Q C 2.163 177.964 176.000 -0.330 0.000 0.966 905 Q CA 1.145 56.621 55.803 -0.546 0.000 0.845 905 Q CB -0.042 28.293 28.738 -0.673 0.000 0.907 905 Q HN 0.425 nan 8.270 nan 0.000 0.439 906 Q N 0.471 120.150 119.800 -0.202 0.000 2.079 906 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 906 Q C 2.146 178.065 176.000 -0.135 0.000 0.974 906 Q CA 1.617 57.320 55.803 -0.165 0.000 0.840 906 Q CB -0.393 28.228 28.738 -0.195 0.000 0.898 906 Q HN 0.332 nan 8.270 nan 0.000 0.430 907 R N 0.886 121.313 120.500 -0.122 0.000 2.094 907 R HA -0.115 4.225 4.340 0.000 0.000 0.239 907 R C 2.236 178.495 176.300 -0.069 0.000 1.137 907 R CA 1.482 57.533 56.100 -0.082 0.000 0.943 907 R CB -0.674 29.588 30.300 -0.063 0.000 0.850 907 R HN 0.213 nan 8.270 nan 0.000 0.433 908 L N 0.286 121.462 121.223 -0.078 0.000 2.093 908 L HA -0.113 4.227 4.340 0.000 0.000 0.208 908 L C 2.929 179.756 176.870 -0.071 0.000 1.085 908 L CA 1.692 56.500 54.840 -0.053 0.000 0.755 908 L CB -0.631 41.415 42.059 -0.021 0.000 0.904 908 L HN 0.499 nan 8.230 nan 0.000 0.435 909 Q N 0.658 120.384 119.800 -0.122 0.000 2.084 909 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 909 Q C 1.945 177.907 176.000 -0.064 0.000 0.978 909 Q CA 2.233 57.974 55.803 -0.103 0.000 0.844 909 Q CB -0.011 28.650 28.738 -0.129 0.000 0.898 909 Q HN 0.436 nan 8.270 nan 0.000 0.426 910 N N -0.089 118.573 118.700 -0.063 0.000 2.106 910 N HA -0.141 4.599 4.740 0.000 0.000 0.188 910 N C 1.776 177.267 175.510 -0.033 0.000 1.029 910 N CA 1.277 54.300 53.050 -0.046 0.000 0.848 910 N CB -0.245 38.214 38.487 -0.048 0.000 1.007 910 N HN 0.263 nan 8.380 nan 0.000 0.423 911 L N -0.311 120.894 121.223 -0.030 0.000 2.012 911 L HA -0.171 4.169 4.340 0.000 0.000 0.210 911 L C 2.269 179.132 176.870 -0.013 0.000 1.073 911 L CA 0.956 55.785 54.840 -0.018 0.000 0.748 911 L CB -0.593 41.458 42.059 -0.013 0.000 0.891 911 L HN 0.098 nan 8.230 nan 0.000 0.431 912 V N -0.155 119.751 119.914 -0.013 0.000 2.287 912 V HA -0.302 3.818 4.120 0.000 0.000 0.248 912 V C 2.386 178.475 176.094 -0.009 0.000 1.053 912 V CA 1.968 64.264 62.300 -0.006 0.000 1.027 912 V CB -0.569 31.252 31.823 -0.004 0.000 0.646 912 V HN 0.470 nan 8.190 nan 0.000 0.447 913 E N -0.158 120.033 120.200 -0.015 0.000 2.058 913 E HA -0.233 4.117 4.350 0.000 0.000 0.194 913 E C 2.352 178.945 176.600 -0.011 0.000 0.997 913 E CA 1.179 57.571 56.400 -0.014 0.000 0.801 913 E CB -0.172 29.517 29.700 -0.019 0.000 0.746 913 E HN 0.451 nan 8.360 nan 0.000 0.450 914 K N 0.635 121.027 120.400 -0.013 0.000 2.057 914 K HA -0.107 4.213 4.320 0.000 0.000 0.207 914 K C 2.173 178.769 176.600 -0.007 0.000 1.049 914 K CA 0.902 57.183 56.287 -0.010 0.000 0.931 914 K CB -0.385 32.108 32.500 -0.012 0.000 0.714 914 K HN 0.229 nan 8.250 nan 0.000 0.440 915 I N 1.177 121.743 120.570 -0.005 0.000 2.226 915 I HA -0.250 3.920 4.170 0.000 0.000 0.245 915 I C 1.963 178.079 176.117 -0.001 0.000 1.100 915 I CA 1.122 62.420 61.300 -0.002 0.000 1.374 915 I CB -0.176 37.824 38.000 0.000 0.000 1.057 915 I HN 0.017 nan 8.210 nan 0.000 0.413 916 S N -0.168 115.531 115.700 -0.002 0.000 2.481 916 S HA -0.115 4.355 4.470 0.000 0.000 0.231 916 S C 1.737 176.336 174.600 -0.002 0.000 0.996 916 S CA 0.808 59.007 58.200 -0.001 0.000 0.942 916 S CB -0.138 63.062 63.200 -0.001 0.000 0.768 916 S HN 0.447 nan 8.310 nan 0.000 0.520 917 E N 0.597 120.795 120.200 -0.003 0.000 2.021 917 E HA 0.125 4.475 4.350 0.000 0.000 0.189 917 E C 1.087 177.686 176.600 -0.003 0.000 0.980 917 E CA 1.333 57.731 56.400 -0.004 0.000 0.803 917 E CB 0.092 29.788 29.700 -0.005 0.000 0.766 917 E HN 0.571 nan 8.360 nan 0.000 0.449 918 T N 0.000 114.552 114.554 -0.003 0.000 3.816 918 T HA 0.000 4.350 4.350 0.000 0.000 0.228 918 T CA 0.000 nan 62.100 nan 0.000 1.349 918 T CB 0.000 nan 68.868 nan 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658