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_C 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 0.000 175.799 175.800 -0.001 0.000 0.967 870 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 870 F CB 0.000 39.004 39.000 0.006 0.000 1.145 871 L N 3.198 124.445 121.223 0.040 0.000 2.456 871 L HA 0.338 4.678 4.340 0.000 0.000 0.257 871 L C -0.291 176.544 176.870 -0.057 0.000 1.162 871 L CA -0.890 53.913 54.840 -0.063 0.000 0.808 871 L CB 0.988 43.082 42.059 0.059 0.000 1.136 871 L HN 0.071 nan 8.230 nan 0.000 0.466 872 L N 1.977 123.160 121.223 -0.067 0.000 2.433 872 L HA 0.029 4.369 4.340 0.000 0.000 0.284 872 L C 1.374 178.235 176.870 -0.015 0.000 1.120 872 L CA 0.264 55.077 54.840 -0.045 0.000 0.879 872 L CB 0.497 42.527 42.059 -0.049 0.000 1.232 872 L HN 0.727 nan 8.230 nan 0.000 0.454 873 Q N 3.256 123.053 119.800 -0.006 0.000 2.062 873 Q HA -0.310 4.030 4.340 0.000 0.000 0.209 873 Q C 2.082 178.087 176.000 0.008 0.000 0.996 873 Q CA 2.564 58.371 55.803 0.007 0.000 0.859 873 Q CB 0.093 28.837 28.738 0.009 0.000 0.920 873 Q HN 0.901 nan 8.270 nan 0.000 0.415 874 A N 1.383 124.204 122.820 0.002 0.000 1.849 874 A HA -0.173 4.147 4.320 0.000 0.000 0.217 874 A C -0.269 177.318 177.584 0.005 0.000 1.202 874 A CA 1.996 54.035 52.037 0.004 0.000 0.629 874 A CB -1.945 17.055 19.000 0.000 0.000 0.834 874 A HN 0.554 nan 8.150 nan 0.000 0.447 875 P HA -0.122 nan 4.420 nan 0.000 0.220 875 P C 1.643 178.948 177.300 0.008 0.000 1.148 875 P CA 1.186 64.287 63.100 0.002 0.000 0.803 875 P CB -0.136 31.561 31.700 -0.005 0.000 0.782 876 L N 0.612 121.841 121.223 0.010 0.000 2.005 876 L HA -0.130 4.210 4.340 0.000 0.000 0.207 876 L C 2.845 179.729 176.870 0.023 0.000 1.072 876 L CA 1.943 56.794 54.840 0.018 0.000 0.744 876 L CB -1.809 40.264 42.059 0.024 0.000 0.895 876 L HN -0.095 nan 8.230 nan 0.000 0.433 877 Q N -0.446 119.367 119.800 0.023 0.000 2.045 877 Q HA -0.290 4.050 4.340 0.000 0.000 0.206 877 Q C 2.279 178.294 176.000 0.025 0.000 0.991 877 Q CA 2.482 58.300 55.803 0.026 0.000 0.851 877 Q CB -0.146 28.606 28.738 0.024 0.000 0.911 877 Q HN 0.526 nan 8.270 nan 0.000 0.418 878 R N -0.136 120.376 120.500 0.020 0.000 2.097 878 R HA -0.203 4.137 4.340 0.000 0.000 0.236 878 R C 2.568 178.881 176.300 0.022 0.000 1.135 878 R CA 1.831 57.942 56.100 0.019 0.000 0.934 878 R CB -0.489 29.820 30.300 0.015 0.000 0.846 878 R HN 0.217 nan 8.270 nan 0.000 0.431 879 R N 0.976 121.489 120.500 0.021 0.000 2.083 879 R HA -0.119 4.221 4.340 0.000 0.000 0.237 879 R C 2.255 178.572 176.300 0.028 0.000 1.137 879 R CA 1.641 57.755 56.100 0.023 0.000 0.951 879 R CB -0.337 29.975 30.300 0.020 0.000 0.851 879 R HN 0.217 nan 8.270 nan 0.000 0.434 880 I N 0.373 120.960 120.570 0.029 0.000 2.208 880 I HA -0.321 3.849 4.170 0.000 0.000 0.245 880 I C 2.107 178.245 176.117 0.036 0.000 1.097 880 I CA 1.289 62.608 61.300 0.032 0.000 1.363 880 I CB -0.290 37.731 38.000 0.035 0.000 1.051 880 I HN 0.256 nan 8.210 nan 0.000 0.413 881 L N 0.203 121.447 121.223 0.036 0.000 2.141 881 L HA -0.170 4.170 4.340 0.000 0.000 0.209 881 L C 2.688 179.582 176.870 0.040 0.000 1.094 881 L CA 1.055 55.917 54.840 0.037 0.000 0.763 881 L CB -0.549 41.530 42.059 0.032 0.000 0.908 881 L HN 0.288 nan 8.230 nan 0.000 0.437 882 E N 0.485 120.708 120.200 0.037 0.000 2.031 882 E HA -0.220 4.130 4.350 0.000 0.000 0.193 882 E C 2.255 178.889 176.600 0.057 0.000 0.994 882 E CA 1.359 57.783 56.400 0.039 0.000 0.800 882 E CB -0.250 29.469 29.700 0.032 0.000 0.752 882 E HN 0.519 nan 8.360 nan 0.000 0.447 883 I N 1.200 121.808 120.570 0.063 0.000 2.335 883 I HA -0.197 3.973 4.170 0.000 0.000 0.251 883 I C 2.514 178.715 176.117 0.140 0.000 1.129 883 I CA 1.158 62.515 61.300 0.095 0.000 1.402 883 I CB -0.615 37.416 38.000 0.052 0.000 1.069 883 I HN 0.122 nan 8.210 nan 0.000 0.424 884 G N 1.112 109.967 108.800 0.090 0.000 2.453 884 G HA2 -0.233 3.727 3.960 0.000 0.000 0.215 884 G HA3 -0.233 3.727 3.960 0.000 0.000 0.215 884 G C 1.672 176.634 174.900 0.105 0.000 1.201 884 G CA 0.527 45.683 45.100 0.093 0.000 0.784 884 G HN 0.305 nan 8.290 nan 0.000 0.545 885 K N 0.635 121.077 120.400 0.070 0.000 2.173 885 K HA -0.148 4.172 4.320 0.000 0.000 0.207 885 K C 2.487 179.110 176.600 0.038 0.000 1.046 885 K CA 1.396 57.711 56.287 0.047 0.000 0.929 885 K CB -0.164 32.354 32.500 0.030 0.000 0.720 885 K HN 0.273 nan 8.250 nan 0.000 0.453 886 K N -0.060 120.376 120.400 0.059 0.000 2.147 886 K HA -0.149 4.171 4.320 0.000 0.000 0.205 886 K C 1.052 177.539 176.600 -0.188 0.000 1.049 886 K CA 1.305 57.576 56.287 -0.027 0.000 0.936 886 K CB -0.107 32.421 32.500 0.046 0.000 0.722 886 K HN 0.330 nan 8.250 nan 0.000 0.446 887 H N -1.983 117.093 119.070 0.011 0.000 2.674 887 H HA 0.208 4.765 4.556 0.000 0.000 0.274 887 H C 0.816 176.151 175.328 0.010 0.000 1.121 887 H CA 0.372 56.426 56.048 0.011 0.000 1.132 887 H CB 1.346 31.116 29.762 0.012 0.000 1.606 887 H HN 0.368 nan 8.280 nan 0.000 0.558 888 G N 0.402 109.249 108.800 0.079 0.000 2.254 888 G HA2 -0.271 3.689 3.960 0.000 0.000 0.225 888 G HA3 -0.271 3.689 3.960 0.000 0.000 0.225 888 G C 0.044 174.976 174.900 0.053 0.000 1.003 888 G CA -0.218 44.914 45.100 0.053 0.000 0.622 888 G HN 0.153 nan 8.290 nan 0.000 0.507 889 I N 2.877 123.489 120.570 0.070 0.000 2.587 889 I HA 0.351 4.521 4.170 0.000 0.000 0.284 889 I C 1.866 178.009 176.117 0.044 0.000 1.134 889 I CA 1.320 62.652 61.300 0.053 0.000 1.410 889 I CB 1.461 39.494 38.000 0.055 0.000 1.392 889 I HN 0.338 nan 8.210 nan 0.000 0.545 890 T N 1.769 116.343 114.554 0.034 0.000 3.001 890 T HA 0.367 4.717 4.350 0.000 0.000 0.251 890 T C 0.543 175.260 174.700 0.027 0.000 1.040 890 T CA -0.094 62.023 62.100 0.028 0.000 0.985 890 T CB 0.170 69.051 68.868 0.021 0.000 1.011 890 T HN 0.536 nan 8.240 nan 0.000 0.509 891 E N 0.490 120.708 120.200 0.030 0.000 2.433 891 E HA 0.635 4.985 4.350 0.000 0.000 0.278 891 E C -1.958 174.668 176.600 0.042 0.000 0.976 891 E CA -1.235 55.184 56.400 0.032 0.000 0.793 891 E CB 2.570 32.283 29.700 0.023 0.000 1.311 891 E HN 0.247 nan 8.360 nan 0.000 0.460 892 L N -1.840 119.416 121.223 0.054 0.000 2.505 892 L HA 0.438 4.779 4.340 0.000 0.000 0.259 892 L C -0.709 176.235 176.870 0.124 0.000 0.952 892 L CA -0.730 54.157 54.840 0.077 0.000 0.840 892 L CB 1.345 43.443 42.059 0.065 0.000 1.358 892 L HN 0.616 nan 8.230 nan 0.000 0.409 893 H N 4.587 123.663 119.070 0.009 0.000 2.975 893 H HA 0.203 4.759 4.556 -0.000 0.000 0.303 893 H C -1.471 173.865 175.328 0.014 0.000 1.023 893 H CA -1.387 54.664 56.048 0.005 0.000 1.473 893 H CB 1.387 31.145 29.762 -0.006 0.000 1.498 893 H HN 0.638 nan 8.280 nan 0.000 0.549 894 P HA -0.293 nan 4.420 nan 0.000 0.220 894 P C 0.921 178.187 177.300 -0.057 0.000 1.155 894 P CA 1.770 64.916 63.100 0.077 0.000 0.880 894 P CB 0.170 31.940 31.700 0.117 0.000 0.790 895 D N -0.467 119.765 120.400 -0.280 0.000 2.348 895 D HA -0.075 4.565 4.640 0.000 0.000 0.216 895 D C 1.740 177.961 176.300 -0.131 0.000 0.970 895 D CA 0.375 54.231 54.000 -0.241 0.000 0.889 895 D CB -1.299 39.278 40.800 -0.372 0.000 0.912 895 D HN 0.081 nan 8.370 nan 0.000 0.524 896 V N 0.430 120.274 119.914 -0.118 0.000 2.407 896 V HA -0.213 3.907 4.120 0.000 0.000 0.248 896 V C 2.723 178.868 176.094 0.085 0.000 1.055 896 V CA 1.119 63.426 62.300 0.012 0.000 1.049 896 V CB -0.269 31.572 31.823 0.029 0.000 0.662 896 V HN 0.156 nan 8.190 nan 0.000 0.455 897 V N -0.524 119.420 119.914 0.051 0.000 2.343 897 V HA -0.246 3.874 4.120 0.000 0.000 0.247 897 V C 2.619 178.759 176.094 0.077 0.000 1.051 897 V CA 2.374 64.710 62.300 0.059 0.000 1.036 897 V CB -0.592 31.256 31.823 0.041 0.000 0.654 897 V HN 0.613 nan 8.190 nan 0.000 0.451 898 S N -1.561 114.185 115.700 0.076 0.000 2.402 898 S HA -0.193 4.277 4.470 0.000 0.000 0.229 898 S C 1.959 176.656 174.600 0.162 0.000 1.021 898 S CA 1.236 59.492 58.200 0.092 0.000 0.974 898 S CB -0.362 62.875 63.200 0.061 0.000 0.800 898 S HN 0.640 nan 8.310 nan 0.000 0.484 899 Y N 2.095 122.412 120.300 0.028 0.000 2.163 899 Y HA -0.058 4.492 4.550 -0.000 0.000 0.288 899 Y C 2.271 178.206 175.900 0.058 0.000 1.136 899 Y CA 1.402 59.533 58.100 0.051 0.000 1.147 899 Y CB -0.724 37.741 38.460 0.008 0.000 0.987 899 Y HN 0.107 nan 8.280 nan 0.000 0.509 900 V N -0.931 119.026 119.914 0.073 0.000 2.392 900 V HA -0.299 3.821 4.120 0.000 0.000 0.249 900 V C 2.633 178.726 176.094 -0.002 0.000 1.059 900 V CA 2.072 64.368 62.300 -0.006 0.000 1.051 900 V CB -1.122 30.727 31.823 0.044 0.000 0.658 900 V HN 0.484 nan 8.190 nan 0.000 0.455 901 S N -0.931 114.807 115.700 0.063 0.000 2.368 901 S HA -0.261 4.209 4.470 0.000 0.000 0.224 901 S C 2.147 176.822 174.600 0.126 0.000 1.029 901 S CA 1.752 60.025 58.200 0.121 0.000 0.988 901 S CB -0.401 62.881 63.200 0.137 0.000 0.838 901 S HN 0.780 nan 8.310 nan 0.000 0.462 902 H N 1.734 120.770 119.070 -0.057 0.000 2.293 902 H HA 0.133 4.689 4.556 -0.000 0.000 0.300 902 H C 2.259 177.464 175.328 -0.206 0.000 1.082 902 H CA 2.004 57.978 56.048 -0.123 0.000 1.308 902 H CB -1.115 28.574 29.762 -0.121 0.000 1.375 902 H HN 0.405 nan 8.280 nan 0.000 0.495 903 A N -0.489 122.150 122.820 -0.303 0.000 1.892 903 A HA -0.216 4.104 4.320 0.000 0.000 0.218 903 A C 2.629 180.086 177.584 -0.213 0.000 1.188 903 A CA 2.522 54.338 52.037 -0.369 0.000 0.631 903 A CB -1.225 17.540 19.000 -0.391 0.000 0.822 903 A HN 0.574 nan 8.150 nan 0.000 0.447 904 T N -0.432 114.053 114.554 -0.115 0.000 2.788 904 T HA -0.174 4.177 4.350 0.000 0.000 0.268 904 T C 2.081 176.716 174.700 -0.108 0.000 1.044 904 T CA 1.476 63.546 62.100 -0.050 0.000 1.139 904 T CB -0.228 68.671 68.868 0.052 0.000 0.867 904 T HN 0.544 nan 8.240 nan 0.000 0.454 905 Q N 0.569 120.240 119.800 -0.215 0.000 2.079 905 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 905 Q C 2.273 178.056 176.000 -0.362 0.000 0.974 905 Q CA 1.308 56.764 55.803 -0.579 0.000 0.840 905 Q CB -0.147 28.201 28.738 -0.650 0.000 0.898 905 Q HN 0.431 nan 8.270 nan 0.000 0.430 906 Q N 0.493 120.140 119.800 -0.256 0.000 2.050 906 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 906 Q C 2.163 178.064 176.000 -0.165 0.000 0.980 906 Q CA 1.829 57.502 55.803 -0.216 0.000 0.840 906 Q CB -0.446 28.129 28.738 -0.273 0.000 0.898 906 Q HN 0.359 nan 8.270 nan 0.000 0.424 907 R N 0.763 121.174 120.500 -0.148 0.000 2.080 907 R HA -0.117 4.223 4.340 0.000 0.000 0.236 907 R C 2.316 178.567 176.300 -0.081 0.000 1.137 907 R CA 1.474 57.515 56.100 -0.099 0.000 0.943 907 R CB -0.641 29.612 30.300 -0.078 0.000 0.846 907 R HN 0.219 nan 8.270 nan 0.000 0.431 908 L N 0.338 121.508 121.223 -0.087 0.000 2.093 908 L HA -0.145 4.196 4.340 0.000 0.000 0.208 908 L C 2.927 179.753 176.870 -0.073 0.000 1.085 908 L CA 1.776 56.583 54.840 -0.056 0.000 0.755 908 L CB -0.654 41.394 42.059 -0.019 0.000 0.904 908 L HN 0.475 nan 8.230 nan 0.000 0.435 909 Q N 0.850 120.575 119.800 -0.125 0.000 2.061 909 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 909 Q C 1.980 177.940 176.000 -0.067 0.000 0.984 909 Q CA 2.320 58.060 55.803 -0.104 0.000 0.846 909 Q CB -0.083 28.576 28.738 -0.132 0.000 0.902 909 Q HN 0.422 nan 8.270 nan 0.000 0.421 910 N N -0.174 118.484 118.700 -0.070 0.000 2.069 910 N HA -0.171 4.569 4.740 0.000 0.000 0.191 910 N C 1.686 177.174 175.510 -0.037 0.000 1.031 910 N CA 1.643 54.663 53.050 -0.052 0.000 0.852 910 N CB -0.287 38.166 38.487 -0.055 0.000 1.018 910 N HN 0.334 nan 8.380 nan 0.000 0.423 911 L N -0.370 120.833 121.223 -0.034 0.000 2.046 911 L HA -0.140 4.200 4.340 0.000 0.000 0.208 911 L C 2.231 179.092 176.870 -0.015 0.000 1.077 911 L CA 0.865 55.692 54.840 -0.021 0.000 0.747 911 L CB -0.483 41.567 42.059 -0.016 0.000 0.896 911 L HN 0.105 nan 8.230 nan 0.000 0.432 912 V N -0.327 119.578 119.914 -0.015 0.000 2.427 912 V HA -0.242 3.878 4.120 0.000 0.000 0.248 912 V C 2.308 178.396 176.094 -0.010 0.000 1.051 912 V CA 1.688 63.984 62.300 -0.007 0.000 1.048 912 V CB -0.562 31.260 31.823 -0.003 0.000 0.666 912 V HN 0.469 nan 8.190 nan 0.000 0.456 913 E N -0.038 120.152 120.200 -0.017 0.000 2.047 913 E HA -0.181 4.169 4.350 0.000 0.000 0.191 913 E C 2.315 178.908 176.600 -0.012 0.000 0.987 913 E CA 0.906 57.297 56.400 -0.015 0.000 0.799 913 E CB -0.171 29.517 29.700 -0.020 0.000 0.752 913 E HN 0.407 nan 8.360 nan 0.000 0.449 914 K N 0.842 121.234 120.400 -0.014 0.000 2.103 914 K HA -0.119 4.201 4.320 0.000 0.000 0.207 914 K C 2.100 178.695 176.600 -0.008 0.000 1.048 914 K CA 0.973 57.253 56.287 -0.012 0.000 0.930 914 K CB -0.382 32.109 32.500 -0.014 0.000 0.716 914 K HN 0.245 nan 8.250 nan 0.000 0.444 915 I N 0.937 121.503 120.570 -0.007 0.000 2.394 915 I HA -0.220 3.950 4.170 0.000 0.000 0.251 915 I C 1.924 178.040 176.117 -0.002 0.000 1.136 915 I CA 0.931 62.228 61.300 -0.003 0.000 1.425 915 I CB -0.129 37.870 38.000 -0.001 0.000 1.079 915 I HN 0.015 nan 8.210 nan 0.000 0.425 916 S N 0.051 115.749 115.700 -0.003 0.000 2.414 916 S HA -0.106 4.364 4.470 0.000 0.000 0.227 916 S C 1.772 176.371 174.600 -0.003 0.000 1.022 916 S CA 0.799 58.998 58.200 -0.002 0.000 0.958 916 S CB -0.105 63.094 63.200 -0.002 0.000 0.797 916 S HN 0.440 nan 8.310 nan 0.000 0.493 917 E N 0.747 120.944 120.200 -0.004 0.000 2.017 917 E HA 0.027 4.377 4.350 0.000 0.000 0.193 917 E C 1.102 177.700 176.600 -0.004 0.000 0.997 917 E CA 1.433 57.830 56.400 -0.005 0.000 0.804 917 E CB -0.037 29.659 29.700 -0.006 0.000 0.757 917 E HN 0.615 nan 8.360 nan 0.000 0.448 918 T N 0.000 114.552 114.554 -0.004 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