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 2oo9_1_A DATA FIRST_RESID 854 DATA SEQUENCE GSQLSSEIEN LXSQGYSYQD IQKALVIAQN NIEXAKNILR EFAAAS 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 854 G HA2 0.000 nan 3.960 nan 0.000 0.244 854 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 854 G C 0.000 174.908 174.900 0.013 0.000 0.946 854 G CA 0.000 45.108 45.100 0.013 0.000 0.502 855 S N -0.596 115.113 115.700 0.016 0.000 2.730 855 S HA 0.482 4.953 4.470 0.001 0.000 0.284 855 S C 1.224 175.833 174.600 0.015 0.000 1.153 855 S CA 0.002 58.211 58.200 0.014 0.000 0.995 855 S CB 2.028 65.237 63.200 0.015 0.000 1.058 855 S HN 0.725 nan 8.310 nan 0.000 0.552 856 Q N 0.195 120.003 119.800 0.013 0.000 2.050 856 Q HA -0.001 4.340 4.340 0.001 0.000 0.202 856 Q C 1.831 177.839 176.000 0.015 0.000 0.980 856 Q CA 1.784 57.595 55.803 0.013 0.000 0.840 856 Q CB -0.811 27.932 28.738 0.009 0.000 0.898 856 Q HN 0.788 nan 8.270 nan 0.000 0.424 857 L N 0.132 121.363 121.223 0.014 0.000 2.013 857 L HA -0.236 4.105 4.340 0.001 0.000 0.212 857 L C 2.245 179.129 176.870 0.024 0.000 1.073 857 L CA 2.248 57.097 54.840 0.014 0.000 0.753 857 L CB -0.728 41.338 42.059 0.011 0.000 0.890 857 L HN 0.495 nan 8.230 nan 0.000 0.432 858 S N -2.086 113.632 115.700 0.030 0.000 2.387 858 S HA -0.187 4.284 4.470 0.001 0.000 0.226 858 S C 2.144 176.769 174.600 0.042 0.000 1.026 858 S CA 1.205 59.431 58.200 0.043 0.000 0.972 858 S CB -0.357 62.868 63.200 0.042 0.000 0.814 858 S HN 0.467 nan 8.310 nan 0.000 0.477 859 S N 1.799 117.518 115.700 0.032 0.000 2.359 859 S HA -0.209 4.262 4.470 0.001 0.000 0.223 859 S C 2.023 176.643 174.600 0.034 0.000 1.039 859 S CA 1.631 59.849 58.200 0.030 0.000 1.042 859 S CB -0.645 62.568 63.200 0.023 0.000 0.915 859 S HN 0.618 nan 8.310 nan 0.000 0.439 860 E N 0.597 120.815 120.200 0.030 0.000 2.085 860 E HA -0.120 4.231 4.350 0.001 0.000 0.194 860 E C 2.143 178.768 176.600 0.042 0.000 0.994 860 E CA 1.234 57.653 56.400 0.030 0.000 0.801 860 E CB -0.443 29.267 29.700 0.017 0.000 0.743 860 E HN 0.614 nan 8.360 nan 0.000 0.453 861 I N 1.187 121.785 120.570 0.047 0.000 2.252 861 I HA -0.238 3.933 4.170 0.001 0.000 0.245 861 I C 2.299 178.471 176.117 0.092 0.000 1.102 861 I CA 1.129 62.470 61.300 0.068 0.000 1.385 861 I CB -0.203 37.848 38.000 0.086 0.000 1.064 861 I HN 0.056 nan 8.210 nan 0.000 0.414 862 E N 0.469 120.716 120.200 0.078 0.000 2.106 862 E HA -0.252 4.098 4.350 0.001 0.000 0.192 862 E C 1.790 178.431 176.600 0.069 0.000 0.984 862 E CA 1.397 57.840 56.400 0.072 0.000 0.806 862 E CB -0.191 29.540 29.700 0.051 0.000 0.750 862 E HN 0.443 nan 8.360 nan 0.000 0.458 863 N N 0.192 118.931 118.700 0.065 0.000 2.188 863 N HA -0.079 4.661 4.740 0.001 0.000 0.184 863 N C 0.634 176.204 175.510 0.100 0.000 1.018 863 N CA 0.380 53.470 53.050 0.066 0.000 0.858 863 N CB 0.070 38.590 38.487 0.055 0.000 0.989 863 N HN -0.051 nan 8.380 nan 0.000 0.426 867 Q N 1.036 120.830 119.800 -0.010 0.000 2.488 867 Q HA 0.228 4.569 4.340 0.001 0.000 0.211 867 Q C 1.462 177.301 176.000 -0.268 0.000 0.967 867 Q CA 0.906 56.644 55.803 -0.109 0.000 0.926 867 Q CB 0.045 28.750 28.738 -0.056 0.000 0.992 867 Q HN 0.741 nan 8.270 nan 0.000 0.506 868 G N -0.230 108.461 108.800 -0.182 0.000 2.179 868 G HA2 -0.254 3.707 3.960 0.001 0.000 0.220 868 G HA3 -0.254 3.707 3.960 0.001 0.000 0.220 868 G C -0.272 174.514 174.900 -0.190 0.000 0.990 868 G CA -0.496 44.489 45.100 -0.193 0.000 0.646 868 G HN 0.318 nan 8.290 nan 0.000 0.517 869 Y N 2.548 122.866 120.300 0.031 0.000 2.411 869 Y HA 0.410 4.961 4.550 0.001 0.000 0.333 869 Y C 1.523 177.451 175.900 0.047 0.000 1.186 869 Y CA 0.213 58.334 58.100 0.034 0.000 1.381 869 Y CB 0.823 39.299 38.460 0.027 0.000 1.273 869 Y HN 0.350 nan 8.280 nan 0.000 0.546 870 S N 2.484 118.310 115.700 0.210 0.000 2.576 870 S HA -0.059 4.412 4.470 0.001 0.000 0.276 870 S C 0.786 175.489 174.600 0.173 0.000 1.339 870 S CA -0.744 57.551 58.200 0.159 0.000 1.039 870 S CB 0.392 63.664 63.200 0.121 0.000 0.902 870 S HN 0.757 nan 8.310 nan 0.000 0.516 871 Y N 2.249 122.585 120.300 0.060 0.000 2.151 871 Y HA -0.255 4.296 4.550 0.002 0.000 0.284 871 Y C 2.717 178.637 175.900 0.034 0.000 1.166 871 Y CA 2.453 60.580 58.100 0.045 0.000 1.163 871 Y CB -0.495 37.984 38.460 0.031 0.000 0.974 871 Y HN 0.940 nan 8.280 nan 0.000 0.511 872 Q N -0.108 119.733 119.800 0.069 0.000 2.096 872 Q HA -0.232 4.109 4.340 0.001 0.000 0.204 872 Q C 1.638 177.597 176.000 -0.069 0.000 0.982 872 Q CA 2.083 57.869 55.803 -0.027 0.000 0.850 872 Q CB -0.234 28.538 28.738 0.056 0.000 0.901 872 Q HN 0.466 nan 8.270 nan 0.000 0.422 873 D N 0.435 120.828 120.400 -0.013 0.000 2.123 873 D HA -0.147 4.494 4.640 0.001 0.000 0.196 873 D C 1.879 178.129 176.300 -0.084 0.000 0.992 873 D CA 1.207 55.194 54.000 -0.021 0.000 0.833 873 D CB -0.163 40.666 40.800 0.049 0.000 0.954 873 D HN 0.375 nan 8.370 nan 0.000 0.455 874 I N 0.888 121.395 120.570 -0.105 0.000 2.179 874 I HA -0.263 3.907 4.170 0.001 0.000 0.242 874 I C 2.481 178.480 176.117 -0.196 0.000 1.088 874 I CA 0.915 62.128 61.300 -0.145 0.000 1.357 874 I CB -0.198 37.740 38.000 -0.105 0.000 1.051 874 I HN -0.015 nan 8.210 nan 0.000 0.409 875 Q N 0.979 120.596 119.800 -0.304 0.000 2.061 875 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 875 Q C 2.213 178.117 176.000 -0.159 0.000 0.984 875 Q CA 1.483 57.123 55.803 -0.272 0.000 0.846 875 Q CB -0.411 28.117 28.738 -0.350 0.000 0.902 875 Q HN 0.537 nan 8.270 nan 0.000 0.421 876 K N 0.470 120.791 120.400 -0.132 0.000 2.057 876 K HA -0.094 4.227 4.320 0.001 0.000 0.207 876 K C 2.149 178.695 176.600 -0.089 0.000 1.049 876 K CA 1.151 57.383 56.287 -0.092 0.000 0.931 876 K CB -0.163 32.292 32.500 -0.074 0.000 0.714 876 K HN 0.152 nan 8.250 nan 0.000 0.440 877 A N 1.431 124.192 122.820 -0.098 0.000 1.902 877 A HA -0.127 4.193 4.320 0.001 0.000 0.217 877 A C 2.156 179.690 177.584 -0.083 0.000 1.181 877 A CA 1.208 53.190 52.037 -0.093 0.000 0.623 877 A CB -0.601 18.332 19.000 -0.111 0.000 0.818 877 A HN 0.158 nan 8.150 nan 0.000 0.443 878 L N -0.601 120.568 121.223 -0.090 0.000 2.083 878 L HA -0.155 4.186 4.340 0.001 0.000 0.209 878 L C 2.519 179.353 176.870 -0.061 0.000 1.083 878 L CA 0.910 55.706 54.840 -0.073 0.000 0.752 878 L CB -0.467 41.546 42.059 -0.076 0.000 0.899 878 L HN 0.248 nan 8.230 nan 0.000 0.433 879 V N 0.150 120.025 119.914 -0.066 0.000 2.270 879 V HA -0.293 3.828 4.120 0.001 0.000 0.245 879 V C 2.300 178.365 176.094 -0.049 0.000 1.043 879 V CA 1.933 64.201 62.300 -0.053 0.000 1.014 879 V CB -0.305 31.486 31.823 -0.053 0.000 0.645 879 V HN 0.300 nan 8.190 nan 0.000 0.447 880 I N 0.734 121.271 120.570 -0.056 0.000 2.208 880 I HA -0.240 3.931 4.170 0.001 0.000 0.245 880 I C 2.417 178.506 176.117 -0.046 0.000 1.097 880 I CA 1.644 62.911 61.300 -0.055 0.000 1.363 880 I CB -0.523 37.435 38.000 -0.069 0.000 1.051 880 I HN 0.290 nan 8.210 nan 0.000 0.413 881 A N -0.257 122.536 122.820 -0.046 0.000 2.239 881 A HA -0.095 4.226 4.320 0.001 0.000 0.209 881 A C 1.103 178.668 177.584 -0.030 0.000 1.171 881 A CA 0.222 52.237 52.037 -0.037 0.000 0.768 881 A CB -0.540 18.437 19.000 -0.038 0.000 0.790 881 A HN 0.605 nan 8.150 nan 0.000 0.478 882 Q N -1.615 118.167 119.800 -0.031 0.000 2.453 882 Q HA -0.281 4.060 4.340 0.001 0.000 0.294 882 Q C 0.078 176.064 176.000 -0.023 0.000 1.295 882 Q CA 0.460 56.248 55.803 -0.025 0.000 0.853 882 Q CB -2.309 26.417 28.738 -0.021 0.000 1.193 882 Q HN 0.823 nan 8.270 nan 0.000 0.461 883 N N -0.886 117.797 118.700 -0.028 0.000 2.713 883 N HA -0.215 4.526 4.740 0.001 0.000 0.251 883 N C -0.468 175.029 175.510 -0.022 0.000 1.117 883 N CA 1.100 54.135 53.050 -0.026 0.000 0.770 883 N CB -0.499 37.976 38.487 -0.021 0.000 1.137 883 N HN 0.593 nan 8.380 nan 0.000 0.566 884 N N 1.246 119.933 118.700 -0.022 0.000 2.405 884 N HA 0.119 4.859 4.740 0.001 0.000 0.260 884 N C 0.951 176.448 175.510 -0.022 0.000 1.152 884 N CA 0.092 53.131 53.050 -0.018 0.000 0.948 884 N CB 0.343 38.821 38.487 -0.015 0.000 1.111 884 N HN 0.257 nan 8.380 nan 0.000 0.485 885 I N 1.559 122.117 120.570 -0.019 0.000 2.226 885 I HA -0.179 3.992 4.170 0.001 0.000 0.245 885 I C 1.513 177.617 176.117 -0.022 0.000 1.100 885 I CA 0.778 62.065 61.300 -0.022 0.000 1.374 885 I CB -0.243 37.748 38.000 -0.013 0.000 1.057 885 I HN 0.654 nan 8.210 nan 0.000 0.413 889 K N 0.942 121.295 120.400 -0.079 0.000 2.063 889 K HA -0.162 4.158 4.320 0.001 0.000 0.208 889 K C 1.498 178.053 176.600 -0.075 0.000 1.048 889 K CA 1.723 57.954 56.287 -0.094 0.000 0.928 889 K CB -0.203 32.270 32.500 -0.045 0.000 0.713 889 K HN 0.480 nan 8.250 nan 0.000 0.442 890 N N 1.202 119.883 118.700 -0.032 0.000 2.084 890 N HA -0.131 4.610 4.740 0.001 0.000 0.190 890 N C 1.878 177.407 175.510 0.032 0.000 1.030 890 N CA 1.154 54.203 53.050 -0.001 0.000 0.849 890 N CB -0.327 38.169 38.487 0.015 0.000 1.012 890 N HN 0.167 nan 8.380 nan 0.000 0.423 891 I N 0.898 121.492 120.570 0.041 0.000 2.127 891 I HA -0.276 3.895 4.170 0.001 0.000 0.241 891 I C 2.084 178.251 176.117 0.084 0.000 1.075 891 I CA 1.040 62.411 61.300 0.119 0.000 1.334 891 I CB -0.310 37.701 38.000 0.019 0.000 1.040 891 I HN 0.072 nan 8.210 nan 0.000 0.405 892 L N -0.020 121.131 121.223 -0.119 0.000 2.017 892 L HA -0.207 4.134 4.340 0.001 0.000 0.208 892 L C 2.807 179.576 176.870 -0.168 0.000 1.073 892 L CA 1.323 55.960 54.840 -0.339 0.000 0.745 892 L CB -0.615 40.904 42.059 -0.900 0.000 0.894 892 L HN 0.188 nan 8.230 nan 0.000 0.432 893 R N -0.020 120.419 120.500 -0.102 0.000 2.083 893 R HA -0.182 4.159 4.340 0.001 0.000 0.237 893 R C 2.133 178.445 176.300 0.020 0.000 1.137 893 R CA 1.537 57.672 56.100 0.059 0.000 0.951 893 R CB 0.039 30.360 30.300 0.035 0.000 0.851 893 R HN 0.291 nan 8.270 nan 0.000 0.434 894 E N -1.186 118.982 120.200 -0.053 0.000 2.318 894 E HA -0.061 4.290 4.350 0.001 0.000 0.193 894 E C 1.044 177.361 176.600 -0.473 0.000 0.998 894 E CA 0.868 57.103 56.400 -0.274 0.000 0.859 894 E CB 0.260 29.728 29.700 -0.387 0.000 0.812 894 E HN 0.342 nan 8.360 nan 0.000 0.492 895 F N -0.735 119.225 119.950 0.015 0.000 2.831 895 F HA 0.361 4.888 4.527 -0.000 0.000 0.334 895 F C 0.656 176.481 175.800 0.042 0.000 1.071 895 F CA -0.327 57.684 58.000 0.019 0.000 1.172 895 F CB 0.563 39.561 39.000 -0.003 0.000 1.054 895 F HN -0.214 nan 8.300 nan 0.000 0.572 896 A N 0.893 123.853 122.820 0.233 0.000 2.312 896 A HA 0.808 5.129 4.320 0.001 0.000 0.328 896 A C 0.016 177.761 177.584 0.269 0.000 1.158 896 A CA -0.300 51.878 52.037 0.236 0.000 0.821 896 A CB 0.361 19.482 19.000 0.202 0.000 1.170 896 A HN 0.138 nan 8.150 nan 0.000 0.490 897 A N 0.712 123.648 122.820 0.193 0.000 2.388 897 A HA 0.611 4.932 4.320 0.001 0.000 0.257 897 A C 0.408 178.038 177.584 0.078 0.000 1.095 897 A CA 0.339 52.444 52.037 0.114 0.000 0.791 897 A CB 0.096 19.141 19.000 0.076 0.000 1.029 897 A HN 2.165 nan 8.150 nan 0.000 0.489 898 A N 1.934 124.718 122.820 -0.061 0.000 2.330 898 A HA 0.728 5.048 4.320 0.001 0.000 0.313 898 A C 0.168 177.673 177.584 -0.131 0.000 1.124 898 A CA 0.158 52.058 52.037 -0.229 0.000 0.774 898 A CB 0.877 19.533 19.000 -0.573 0.000 1.198 898 A HN 1.985 nan 8.150 nan 0.000 0.465 899 S N 0.000 115.644 115.700 -0.094 0.000 2.498 899 S HA 0.000 4.471 4.470 0.001 0.000 0.327 899 S CA 0.000 58.164 58.200 -0.059 0.000 1.107 899 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 899 S HN 0.000 nan 8.310 nan 0.000 0.517