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_C DATA FIRST_RESID 858 DATA SEQUENCE SSEIENLXSQ GYSYQDIQKA LVIAQNNIEX AKNILREFAA A 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 858 S HA 0.000 nan 4.470 nan 0.000 0.327 858 S C 0.000 174.627 174.600 0.045 0.000 1.055 858 S CA 0.000 58.228 58.200 0.047 0.000 1.107 858 S CB 0.000 63.237 63.200 0.061 0.000 0.593 859 S N 1.617 117.336 115.700 0.031 0.000 2.383 859 S HA -0.103 4.367 4.470 -0.001 0.000 0.229 859 S C 1.719 176.336 174.600 0.029 0.000 1.030 859 S CA 1.618 59.836 58.200 0.029 0.000 1.002 859 S CB -0.512 62.701 63.200 0.021 0.000 0.829 859 S HN 0.550 nan 8.310 nan 0.000 0.467 860 E N 0.759 120.972 120.200 0.021 0.000 2.152 860 E HA 0.014 4.363 4.350 -0.001 0.000 0.192 860 E C 2.056 178.669 176.600 0.021 0.000 0.983 860 E CA 0.941 57.350 56.400 0.015 0.000 0.818 860 E CB -0.269 29.432 29.700 0.000 0.000 0.758 860 E HN 0.657 nan 8.360 nan 0.000 0.467 861 I N 0.622 121.208 120.570 0.027 0.000 2.233 861 I HA -0.209 3.961 4.170 -0.001 0.000 0.243 861 I C 2.304 178.470 176.117 0.081 0.000 1.093 861 I CA 0.786 62.110 61.300 0.040 0.000 1.380 861 I CB -0.290 37.734 38.000 0.040 0.000 1.067 861 I HN 0.031 nan 8.210 nan 0.000 0.413 862 E N 1.080 121.329 120.200 0.081 0.000 2.068 862 E HA -0.344 4.006 4.350 -0.001 0.000 0.207 862 E C 1.873 178.517 176.600 0.073 0.000 1.032 862 E CA 2.383 58.829 56.400 0.077 0.000 0.839 862 E CB -0.215 29.518 29.700 0.056 0.000 0.758 862 E HN 0.374 nan 8.360 nan 0.000 0.457 863 N N -0.153 118.585 118.700 0.063 0.000 2.188 863 N HA -0.076 4.664 4.740 -0.001 0.000 0.184 863 N C 0.531 176.098 175.510 0.094 0.000 1.018 863 N CA 0.485 53.573 53.050 0.064 0.000 0.858 863 N CB -0.019 38.497 38.487 0.049 0.000 0.989 863 N HN -0.009 nan 8.380 nan 0.000 0.426 867 Q N 0.760 120.589 119.800 0.048 0.000 2.432 867 Q HA 0.244 4.584 4.340 -0.001 0.000 0.205 867 Q C 1.441 177.340 176.000 -0.167 0.000 0.945 867 Q CA 0.847 56.644 55.803 -0.010 0.000 0.924 867 Q CB 0.239 29.039 28.738 0.104 0.000 1.016 867 Q HN 0.692 nan 8.270 nan 0.000 0.503 868 G N -0.541 108.191 108.800 -0.113 0.000 2.192 868 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.193 868 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.193 868 G C -0.403 174.409 174.900 -0.147 0.000 0.999 868 G CA -0.577 44.428 45.100 -0.157 0.000 0.659 868 G HN 0.273 nan 8.290 nan 0.000 0.503 869 Y N 2.580 122.899 120.300 0.031 0.000 2.319 869 Y HA 0.467 5.017 4.550 0.000 0.000 0.328 869 Y C 1.456 177.386 175.900 0.049 0.000 1.133 869 Y CA 0.135 58.256 58.100 0.035 0.000 1.265 869 Y CB 1.071 39.548 38.460 0.028 0.000 1.218 869 Y HN 0.332 nan 8.280 nan 0.000 0.508 870 S N 2.301 118.127 115.700 0.211 0.000 2.579 870 S HA -0.061 4.409 4.470 -0.001 0.000 0.275 870 S C 0.786 175.499 174.600 0.188 0.000 1.345 870 S CA -0.644 57.656 58.200 0.168 0.000 1.031 870 S CB 0.400 63.678 63.200 0.130 0.000 0.892 870 S HN 0.771 nan 8.310 nan 0.000 0.529 871 Y N 1.597 121.932 120.300 0.057 0.000 2.181 871 Y HA -0.194 4.355 4.550 -0.001 0.000 0.288 871 Y C 2.796 178.713 175.900 0.029 0.000 1.146 871 Y CA 2.298 60.422 58.100 0.039 0.000 1.164 871 Y CB -0.357 38.120 38.460 0.028 0.000 0.982 871 Y HN 0.932 nan 8.280 nan 0.000 0.515 872 Q N -0.041 119.868 119.800 0.181 0.000 2.084 872 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 872 Q C 1.459 177.458 176.000 -0.001 0.000 0.978 872 Q CA 2.099 57.954 55.803 0.087 0.000 0.844 872 Q CB -0.189 28.616 28.738 0.110 0.000 0.898 872 Q HN 0.461 nan 8.270 nan 0.000 0.426 873 D N 0.519 120.933 120.400 0.024 0.000 2.097 873 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 873 D C 1.957 178.223 176.300 -0.057 0.000 0.984 873 D CA 1.115 55.118 54.000 0.006 0.000 0.826 873 D CB -0.222 40.620 40.800 0.070 0.000 0.973 873 D HN 0.342 nan 8.370 nan 0.000 0.460 874 I N 0.942 121.464 120.570 -0.080 0.000 2.208 874 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 874 I C 2.458 178.455 176.117 -0.200 0.000 1.097 874 I CA 0.965 62.174 61.300 -0.152 0.000 1.363 874 I CB -0.152 37.759 38.000 -0.148 0.000 1.051 874 I HN -0.014 nan 8.210 nan 0.000 0.413 875 Q N 1.139 120.781 119.800 -0.263 0.000 1.948 875 Q HA -0.234 4.105 4.340 -0.001 0.000 0.205 875 Q C 2.248 178.164 176.000 -0.139 0.000 0.992 875 Q CA 1.734 57.388 55.803 -0.248 0.000 0.849 875 Q CB -0.546 28.043 28.738 -0.248 0.000 0.918 875 Q HN 0.491 nan 8.270 nan 0.000 0.421 876 K N 0.494 120.835 120.400 -0.100 0.000 2.127 876 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 876 K C 2.019 178.573 176.600 -0.077 0.000 1.047 876 K CA 1.434 57.677 56.287 -0.073 0.000 0.927 876 K CB -0.272 32.194 32.500 -0.056 0.000 0.716 876 K HN 0.222 nan 8.250 nan 0.000 0.450 877 A N 0.850 123.619 122.820 -0.085 0.000 2.015 877 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 877 A C 2.021 179.559 177.584 -0.077 0.000 1.163 877 A CA 1.184 53.173 52.037 -0.079 0.000 0.646 877 A CB -0.363 18.580 19.000 -0.095 0.000 0.806 877 A HN 0.162 nan 8.150 nan 0.000 0.448 878 L N -1.152 120.018 121.223 -0.089 0.000 2.162 878 L HA -0.038 4.301 4.340 -0.001 0.000 0.205 878 L C 2.376 179.209 176.870 -0.063 0.000 1.086 878 L CA 0.370 55.163 54.840 -0.078 0.000 0.778 878 L CB -0.404 41.599 42.059 -0.093 0.000 0.928 878 L HN 0.170 nan 8.230 nan 0.000 0.446 879 V N 0.528 120.403 119.914 -0.064 0.000 2.332 879 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 879 V C 2.318 178.385 176.094 -0.045 0.000 1.055 879 V CA 2.031 64.301 62.300 -0.050 0.000 1.038 879 V CB -0.364 31.430 31.823 -0.048 0.000 0.651 879 V HN 0.304 nan 8.190 nan 0.000 0.450 880 I N 0.629 121.168 120.570 -0.051 0.000 2.133 880 I HA -0.162 4.007 4.170 -0.001 0.000 0.238 880 I C 2.415 178.510 176.117 -0.038 0.000 1.074 880 I CA 1.579 62.852 61.300 -0.046 0.000 1.342 880 I CB -0.622 37.345 38.000 -0.056 0.000 1.053 880 I HN 0.239 nan 8.210 nan 0.000 0.404 881 A N 0.011 122.807 122.820 -0.039 0.000 2.264 881 A HA -0.151 4.169 4.320 -0.001 0.000 0.207 881 A C 1.203 178.769 177.584 -0.030 0.000 1.196 881 A CA 0.355 52.373 52.037 -0.033 0.000 0.778 881 A CB -0.697 18.280 19.000 -0.037 0.000 0.779 881 A HN 0.550 nan 8.150 nan 0.000 0.483 882 Q N -0.420 119.362 119.800 -0.031 0.000 2.439 882 Q HA -0.256 4.084 4.340 -0.001 0.000 0.325 882 Q C 0.106 176.089 176.000 -0.028 0.000 1.372 882 Q CA 0.979 56.766 55.803 -0.027 0.000 0.909 882 Q CB -2.368 26.357 28.738 -0.021 0.000 1.167 882 Q HN 0.751 nan 8.270 nan 0.000 0.418 883 N N -1.349 117.330 118.700 -0.035 0.000 2.732 883 N HA -0.246 4.493 4.740 -0.001 0.000 0.250 883 N C -0.729 174.762 175.510 -0.033 0.000 1.097 883 N CA 1.276 54.304 53.050 -0.036 0.000 0.812 883 N CB -1.368 37.101 38.487 -0.030 0.000 1.148 883 N HN 0.701 nan 8.380 nan 0.000 0.572 884 N N 1.030 119.712 118.700 -0.031 0.000 2.399 884 N HA 0.137 4.876 4.740 -0.001 0.000 0.259 884 N C 1.343 176.834 175.510 -0.032 0.000 1.160 884 N CA -0.109 52.925 53.050 -0.026 0.000 0.946 884 N CB 0.310 38.785 38.487 -0.021 0.000 1.156 884 N HN 0.215 nan 8.380 nan 0.000 0.489 885 I N 1.608 122.160 120.570 -0.030 0.000 2.163 885 I HA -0.208 3.961 4.170 -0.001 0.000 0.243 885 I C 1.651 177.747 176.117 -0.035 0.000 1.085 885 I CA 1.112 62.391 61.300 -0.035 0.000 1.347 885 I CB -0.200 37.784 38.000 -0.026 0.000 1.044 885 I HN 0.616 nan 8.210 nan 0.000 0.408 889 K N 0.632 120.972 120.400 -0.099 0.000 2.152 889 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 889 K C 1.709 178.250 176.600 -0.098 0.000 1.048 889 K CA 1.828 58.038 56.287 -0.128 0.000 0.933 889 K CB -0.225 32.230 32.500 -0.076 0.000 0.721 889 K HN 0.542 nan 8.250 nan 0.000 0.447 890 N N 0.858 119.529 118.700 -0.049 0.000 2.080 890 N HA -0.069 4.670 4.740 -0.001 0.000 0.189 890 N C 1.697 177.213 175.510 0.010 0.000 1.036 890 N CA 0.942 53.982 53.050 -0.018 0.000 0.846 890 N CB 0.022 38.507 38.487 -0.003 0.000 1.015 890 N HN 0.040 nan 8.380 nan 0.000 0.423 891 I N 0.533 121.124 120.570 0.035 0.000 2.185 891 I HA -0.325 3.845 4.170 -0.001 0.000 0.246 891 I C 1.814 178.002 176.117 0.120 0.000 1.088 891 I CA 1.131 62.508 61.300 0.129 0.000 1.347 891 I CB -0.333 37.707 38.000 0.067 0.000 1.041 891 I HN 0.258 nan 8.210 nan 0.000 0.415 892 L N -0.081 121.115 121.223 -0.045 0.000 2.072 892 L HA -0.147 4.193 4.340 -0.001 0.000 0.205 892 L C 2.765 179.629 176.870 -0.010 0.000 1.079 892 L CA 0.980 55.728 54.840 -0.153 0.000 0.752 892 L CB -0.529 41.152 42.059 -0.631 0.000 0.906 892 L HN 0.201 nan 8.230 nan 0.000 0.436 893 R N 0.117 120.607 120.500 -0.018 0.000 2.096 893 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 893 R C 2.001 178.316 176.300 0.027 0.000 1.127 893 R CA 1.279 57.424 56.100 0.075 0.000 0.968 893 R CB 0.118 30.439 30.300 0.035 0.000 0.861 893 R HN 0.289 nan 8.270 nan 0.000 0.440 894 E N -0.961 119.216 120.200 -0.038 0.000 2.170 894 E HA -0.068 4.282 4.350 -0.001 0.000 0.191 894 E C 1.062 177.405 176.600 -0.428 0.000 0.981 894 E CA 0.956 57.205 56.400 -0.252 0.000 0.830 894 E CB 0.180 29.676 29.700 -0.340 0.000 0.775 894 E HN 0.346 nan 8.360 nan 0.000 0.470 895 F N -0.623 119.349 119.950 0.036 0.000 2.834 895 F HA 0.361 4.887 4.527 -0.001 0.000 0.332 895 F C 0.666 176.503 175.800 0.060 0.000 1.056 895 F CA -0.316 57.706 58.000 0.036 0.000 1.178 895 F CB 0.509 39.517 39.000 0.015 0.000 1.037 895 F HN -0.212 nan 8.300 nan 0.000 0.580 896 A N 0.867 123.848 122.820 0.268 0.000 2.303 896 A HA 0.797 5.116 4.320 -0.001 0.000 0.317 896 A C 0.079 177.812 177.584 0.248 0.000 1.149 896 A CA -0.171 52.025 52.037 0.264 0.000 0.822 896 A CB 0.289 19.462 19.000 0.287 0.000 1.131 896 A HN 0.147 nan 8.150 nan 0.000 0.493 897 A N 0.521 123.444 122.820 0.171 0.000 2.351 897 A HA 0.685 5.004 4.320 -0.001 0.000 0.257 897 A C 0.517 178.095 177.584 -0.010 0.000 1.087 897 A CA 0.385 52.467 52.037 0.074 0.000 0.798 897 A CB 0.200 19.231 19.000 0.052 0.000 1.033 897 A HN 2.179 nan 8.150 nan 0.000 0.488 898 A N 0.000 122.728 122.820 -0.154 0.000 0.000 898 A HA 0.000 4.320 4.320 -0.001 0.000 0.000 898 A CA 0.000 51.830 52.037 -0.344 0.000 0.000 898 A CB 0.000 18.634 19.000 -0.611 0.000 0.000 898 A HN 0.000 nan 8.150 nan 0.000 0.000