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 2h9x_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVXcRcDSDG PSVHGNTLSG TVWVGScASG WHKcNDEYNI AYEccKQ 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.511 3.960 -0.748 0.000 0.244 1 G C 0.000 174.660 174.900 -0.399 0.000 0.946 1 G CA 0.000 44.788 45.100 -0.521 0.000 0.502 5 R N 2.437 122.968 120.500 0.053 0.000 2.652 5 R HA 0.019 4.405 4.340 0.077 0.000 0.271 5 R C -1.512 174.832 176.300 0.073 0.000 1.129 5 R CA -0.048 56.089 56.100 0.062 0.000 1.200 5 R CB 0.981 31.306 30.300 0.041 0.000 1.146 5 R HN -0.066 8.227 8.270 0.038 0.000 0.581 6 c N -1.729 116.913 118.600 0.069 0.000 2.531 6 c HA 0.400 5.017 4.570 0.078 0.000 0.369 6 c C 0.738 174.851 174.090 0.038 0.000 1.258 6 c CA -1.280 55.090 56.329 0.069 0.000 1.876 6 c CB 2.928 45.490 42.510 0.087 0.000 2.256 6 c HN -0.015 8.252 8.230 0.062 0.000 0.510 7 D N 2.106 122.524 120.400 0.031 0.000 2.123 7 D HA -0.202 4.439 4.640 0.002 0.000 0.196 7 D C 1.019 177.325 176.300 0.010 0.000 0.992 7 D CA 2.806 56.813 54.000 0.012 0.000 0.833 7 D CB 0.256 41.062 40.800 0.010 0.000 0.954 7 D HN 0.116 8.512 8.370 0.043 0.000 0.455 8 S N -0.821 114.889 115.700 0.015 0.000 2.560 8 S HA 0.063 4.534 4.470 0.002 0.000 0.227 8 S C 0.150 174.757 174.600 0.012 0.000 1.280 8 S CA -1.416 56.789 58.200 0.008 0.000 1.260 8 S CB -0.104 63.099 63.200 0.005 0.000 1.002 8 S HN -0.129 8.195 8.310 0.024 0.000 0.509 9 D N 1.543 121.952 120.400 0.016 0.000 2.149 9 D HA -0.253 4.407 4.640 0.033 0.000 0.194 9 D C -0.123 176.184 176.300 0.012 0.000 1.001 9 D CA 1.444 55.457 54.000 0.021 0.000 0.849 9 D CB 0.093 40.906 40.800 0.021 0.000 0.939 9 D HN -0.599 7.723 8.370 0.014 0.057 0.449 10 G N -3.969 104.829 108.800 -0.003 0.000 2.565 10 G HA2 -0.136 3.805 3.960 -0.033 0.000 0.229 10 G HA3 -0.136 3.811 3.960 -0.023 0.000 0.229 10 G C -1.239 173.648 174.900 -0.021 0.000 1.242 10 G CA -0.787 44.300 45.100 -0.021 0.000 1.055 10 G HN -0.179 8.103 8.290 -0.002 0.007 0.604 11 P HA -0.044 4.371 4.420 -0.009 0.000 0.221 11 P C -0.343 176.946 177.300 -0.019 0.000 1.145 11 P CA 1.619 64.710 63.100 -0.015 0.000 0.795 11 P CB 0.312 32.004 31.700 -0.013 0.000 0.775 12 S N -3.454 112.227 115.700 -0.032 0.000 3.041 12 S HA 0.139 4.594 4.470 -0.024 0.000 0.250 12 S C -1.705 172.858 174.600 -0.061 0.000 0.898 12 S CA 0.082 58.262 58.200 -0.035 0.000 1.100 12 S CB -0.228 62.954 63.200 -0.029 0.000 1.149 12 S HN -0.377 7.861 8.310 -0.040 0.048 0.540 13 V N 0.379 120.243 119.914 -0.082 0.000 3.130 13 V HA 0.291 4.293 4.120 -0.197 0.000 0.310 13 V C -1.408 174.614 176.094 -0.121 0.000 1.158 13 V CA -1.836 60.357 62.300 -0.179 0.000 1.029 13 V CB 2.867 34.540 31.823 -0.251 0.000 1.057 13 V HN -0.652 7.503 8.190 -0.058 0.000 0.436 14 H N 0.066 119.139 119.070 0.005 0.000 2.690 14 H HA -0.052 4.507 4.556 0.006 0.000 0.365 14 H C 0.771 176.103 175.328 0.007 0.000 1.142 14 H CA -0.946 55.105 56.048 0.006 0.000 1.417 14 H CB 0.245 30.010 29.762 0.004 0.000 1.446 14 H HN 0.058 7.906 8.280 -0.719 0.000 0.599 15 G N 4.072 112.990 108.800 0.196 0.000 2.249 15 G HA2 -0.332 3.680 3.960 0.087 0.000 0.273 15 G HA3 -0.332 3.716 3.960 0.147 0.000 0.273 15 G C 0.036 174.988 174.900 0.087 0.000 1.036 15 G CA 0.685 45.862 45.100 0.127 0.000 0.824 15 G HN 0.362 8.750 8.290 0.164 0.000 0.504 16 N N -1.687 117.051 118.700 0.063 0.000 2.512 16 N HA -0.101 4.867 4.740 0.035 -0.207 0.183 16 N C 0.616 176.148 175.510 0.036 0.000 1.073 16 N CA 0.210 53.283 53.050 0.038 0.000 0.911 16 N CB -0.175 38.324 38.487 0.020 0.000 0.964 16 N HN -0.054 8.327 8.380 0.069 0.040 0.447 17 T N -0.180 114.398 114.554 0.040 0.000 2.680 17 T HA -0.148 4.219 4.350 0.029 0.000 0.314 17 T C 0.586 175.311 174.700 0.041 0.000 1.045 17 T CA -0.003 62.118 62.100 0.035 0.000 1.025 17 T CB 0.847 69.735 68.868 0.033 0.000 1.000 17 T HN -0.496 7.693 8.240 0.046 0.078 0.535 18 L N 3.234 124.479 121.223 0.036 0.000 2.679 18 L HA -0.090 4.280 4.340 0.049 0.000 0.241 18 L C 0.100 177.005 176.870 0.059 0.000 1.441 18 L CA 0.346 55.211 54.840 0.041 0.000 1.181 18 L CB -1.964 40.107 42.059 0.021 0.000 1.451 18 L HN 0.211 8.458 8.230 0.028 0.000 0.446 19 S N 0.551 116.298 115.700 0.077 0.000 2.522 19 S HA -0.034 4.492 4.470 0.093 0.000 0.227 19 S C 0.469 175.169 174.600 0.168 0.000 0.986 19 S CA 1.366 59.626 58.200 0.099 0.000 0.929 19 S CB 0.738 63.984 63.200 0.076 0.000 0.769 19 S HN 0.150 8.424 8.310 0.070 0.079 0.529 20 G N -0.817 108.092 108.800 0.181 0.000 2.502 20 G HA2 0.396 4.626 3.960 0.450 0.000 0.305 20 G HA3 0.396 4.586 3.960 0.241 -0.086 0.305 20 G C -1.769 173.265 174.900 0.222 0.000 1.190 20 G CA -0.722 44.553 45.100 0.292 0.000 0.933 20 G HN -0.489 7.797 8.290 0.127 0.081 0.503 21 T N 1.140 115.825 114.554 0.218 0.000 2.923 21 T HA 0.644 5.008 4.350 -0.268 -0.175 0.311 21 T C -1.711 172.676 174.700 -0.522 0.000 1.183 21 T CA -0.227 61.700 62.100 -0.288 0.000 1.020 21 T CB 4.352 72.783 68.868 -0.730 0.000 1.165 21 T HN 0.551 9.091 8.240 0.499 0.000 0.482 22 V N 3.296 122.843 119.914 -0.613 0.000 2.472 22 V HA 0.575 4.784 4.120 -0.213 -0.217 0.290 22 V C -2.238 173.364 176.094 -0.820 0.000 1.037 22 V CA -2.343 59.686 62.300 -0.452 0.000 0.908 22 V CB 2.118 33.883 31.823 -0.097 0.000 0.985 22 V HN 0.621 8.492 8.190 -0.531 0.000 0.454 23 W N 6.120 127.311 121.300 -0.180 0.000 2.499 23 W HA 0.234 4.737 4.660 -0.262 0.000 0.320 23 W C -1.301 175.119 176.519 -0.165 0.000 1.010 23 W CA -1.969 55.244 57.345 -0.221 0.000 1.267 23 W CB 1.177 30.491 29.460 -0.242 0.000 1.316 23 W HN 0.273 8.446 8.180 -0.012 0.000 0.431 24 V N 0.041 119.895 119.914 -0.101 0.000 3.083 24 V HA 0.057 4.208 4.120 0.052 0.000 0.306 24 V C 0.888 177.007 176.094 0.042 0.000 1.077 24 V CA -1.084 61.161 62.300 -0.091 0.000 1.073 24 V CB 0.894 32.484 31.823 -0.389 0.000 1.081 24 V HN -0.013 8.083 8.190 -0.156 0.000 0.474 25 G N 2.499 111.357 108.800 0.096 0.000 3.444 25 G HA2 -0.448 3.552 3.960 0.065 0.000 0.222 25 G HA3 -0.448 3.533 3.960 0.034 0.000 0.222 25 G C -0.306 174.620 174.900 0.045 0.000 1.358 25 G CA 1.117 46.253 45.100 0.060 0.000 0.880 25 G HN 0.512 8.908 8.290 0.177 0.000 0.555 26 S N -0.971 114.757 115.700 0.047 0.000 2.688 26 S HA 0.017 4.662 4.470 0.040 -0.151 0.266 26 S C -0.587 174.023 174.600 0.016 0.000 1.061 26 S CA -0.356 57.857 58.200 0.021 0.000 0.844 26 S CB 1.485 64.665 63.200 -0.034 0.000 1.103 26 S HN -0.433 7.830 8.310 0.061 0.084 0.471 27 c N 2.179 120.749 118.600 -0.050 0.000 2.820 27 c HA -0.074 4.323 4.570 -0.290 0.000 0.359 27 c C -0.404 173.327 174.090 -0.600 0.000 1.357 27 c CA 0.652 56.816 56.329 -0.276 0.000 2.197 27 c CB 0.717 43.123 42.510 -0.173 0.000 2.569 27 c HN -0.099 8.273 8.230 -0.033 -0.162 0.753 28 A N 1.712 123.798 122.820 -1.224 0.000 2.310 28 A HA 0.098 3.867 4.320 -0.919 0.000 0.299 28 A C 0.855 178.106 177.584 -0.555 0.000 1.147 28 A CA -0.541 50.761 52.037 -1.225 0.000 0.818 28 A CB 1.749 19.200 19.000 -2.582 0.000 1.096 28 A HN 0.236 7.482 8.150 -1.507 0.000 0.495 29 S N 2.287 117.779 115.700 -0.347 0.000 2.481 29 S HA -0.286 4.080 4.470 -0.173 0.000 0.253 29 S C 0.950 175.482 174.600 -0.113 0.000 0.998 29 S CA 2.468 60.559 58.200 -0.180 0.000 0.972 29 S CB -0.371 62.750 63.200 -0.131 0.000 0.751 29 S HN 0.601 8.683 8.310 -0.379 0.000 0.515 30 G N -3.174 105.605 108.800 -0.035 0.000 3.443 30 G HA2 0.127 4.031 3.960 -0.094 0.000 0.252 30 G HA3 0.127 4.099 3.960 0.021 0.000 0.252 30 G C -1.722 173.113 174.900 -0.108 0.000 1.015 30 G CA -0.274 44.805 45.100 -0.036 0.000 0.891 30 G HN -0.269 7.948 8.290 0.030 0.091 0.510 31 W N -1.568 119.471 121.300 -0.435 0.000 2.492 31 W HA 0.285 4.852 4.660 -0.155 0.000 0.373 31 W C -1.148 175.010 176.519 -0.602 0.000 1.323 31 W CA -1.316 55.822 57.345 -0.345 0.000 1.406 31 W CB 2.224 31.555 29.460 -0.215 0.000 1.398 31 W HN -0.372 7.836 8.180 0.047 0.000 0.671 32 H N -4.868 114.345 119.070 0.238 0.000 2.990 32 H HA 0.228 4.863 4.556 0.131 0.000 0.336 32 H C -1.084 174.360 175.328 0.193 0.000 1.306 32 H CA -1.066 55.075 56.048 0.156 0.000 1.118 32 H CB 3.187 33.002 29.762 0.089 0.000 1.856 32 H HN -0.119 8.384 8.280 0.372 0.000 0.538 33 K N 2.018 122.599 120.400 0.302 0.000 2.419 33 K HA -0.048 4.440 4.320 0.280 0.000 0.282 33 K C 1.022 177.746 176.600 0.207 0.000 1.056 33 K CA 0.692 57.132 56.287 0.255 0.000 1.035 33 K CB -0.566 32.076 32.500 0.238 0.000 0.921 33 K HN 0.299 8.728 8.250 0.298 0.000 0.472 34 c N 3.218 121.939 118.600 0.202 0.000 2.754 34 c HA 0.279 4.923 4.570 0.123 0.000 0.276 34 c C -1.532 172.620 174.090 0.103 0.000 1.264 34 c CA -2.047 54.369 56.329 0.146 0.000 1.700 34 c CB -0.924 41.684 42.510 0.164 0.000 1.885 34 c HN 0.749 9.121 8.230 0.236 0.000 0.607 35 N N -0.643 118.118 118.700 0.102 0.000 2.927 35 N HA -0.044 4.717 4.740 0.036 0.000 0.248 35 N C -1.289 174.242 175.510 0.035 0.000 1.443 35 N CA -0.591 52.486 53.050 0.046 0.000 0.870 35 N CB 1.112 39.606 38.487 0.012 0.000 1.444 35 N HN -0.843 7.557 8.380 0.142 0.065 0.519 36 D N -1.326 119.062 120.400 -0.021 0.000 2.194 36 D HA -0.127 4.553 4.640 0.066 0.000 0.204 36 D C -0.618 175.557 176.300 -0.209 0.000 0.964 36 D CA 1.956 55.944 54.000 -0.021 0.000 0.846 36 D CB 0.662 41.452 40.800 -0.016 0.000 0.962 36 D HN 0.395 8.747 8.370 -0.030 0.000 0.490 37 E N -4.460 115.477 120.200 -0.439 0.000 2.504 37 E HA -0.085 3.414 4.350 -1.419 0.000 0.253 37 E C -1.913 173.901 176.600 -1.311 0.000 1.151 37 E CA -0.194 55.620 56.400 -0.977 0.000 0.972 37 E CB 1.999 31.421 29.700 -0.464 0.000 1.247 37 E HN -0.231 7.975 8.360 -0.256 0.000 0.519 38 Y N -6.774 113.559 120.300 0.055 0.000 3.324 38 Y HA 0.112 4.721 4.550 0.098 0.000 0.187 38 Y C -0.246 175.696 175.900 0.071 0.000 0.920 38 Y CA 0.171 58.319 58.100 0.080 0.000 1.710 38 Y CB 1.571 40.086 38.460 0.091 0.000 1.461 38 Y HN -0.096 7.580 8.280 -1.007 0.000 0.360 39 N N -2.263 116.516 118.700 0.132 0.000 3.836 39 N HA 0.089 4.815 4.740 -0.022 0.000 0.229 39 N C -0.512 174.995 175.510 -0.005 0.000 1.375 39 N CA -0.653 52.423 53.050 0.044 0.000 0.838 39 N CB 2.106 40.644 38.487 0.085 0.000 1.447 39 N HN -0.446 8.078 8.380 0.240 0.000 0.458 40 I N -0.313 120.165 120.570 -0.154 0.000 2.185 40 I HA -0.214 3.889 4.170 -0.111 0.000 0.246 40 I C -0.179 175.851 176.117 -0.146 0.000 1.088 40 I CA 2.025 63.215 61.300 -0.184 0.000 1.347 40 I CB 0.350 38.157 38.000 -0.322 0.000 1.041 40 I HN 0.319 8.403 8.210 -0.210 0.000 0.415 41 A N -5.157 117.537 122.820 -0.210 0.000 1.704 41 A HA 0.091 4.413 4.320 0.003 0.000 0.211 41 A C -0.763 176.923 177.584 0.169 0.000 1.792 41 A CA 0.268 52.278 52.037 -0.045 0.000 1.264 41 A CB 1.035 19.973 19.000 -0.104 0.000 1.235 41 A HN -0.101 7.778 8.150 -0.383 0.041 0.440 42 Y N -2.128 118.213 120.300 0.069 0.000 2.296 42 Y HA -0.166 4.424 4.550 0.066 0.000 0.396 42 Y C -0.406 175.583 175.900 0.148 0.000 1.347 42 Y CA -2.035 56.113 58.100 0.081 0.000 1.875 42 Y CB 0.890 39.380 38.460 0.049 0.000 1.685 42 Y HN -0.668 7.471 8.280 -0.236 0.000 0.642 43 E N -3.893 116.531 120.200 0.374 0.000 2.311 43 E HA 0.273 4.892 4.350 0.448 0.000 0.281 43 E C -2.053 174.744 176.600 0.328 0.000 0.905 43 E CA -1.305 55.313 56.400 0.364 0.000 0.778 43 E CB 4.213 34.082 29.700 0.282 0.000 1.240 43 E HN -0.206 8.364 8.360 0.349 0.000 0.410 44 c N 2.732 121.514 118.600 0.303 0.000 2.388 44 c HA 0.556 5.420 4.570 0.207 -0.170 0.362 44 c C -0.274 174.024 174.090 0.346 0.000 1.266 44 c CA -0.143 56.340 56.329 0.256 0.000 2.028 44 c CB -0.242 42.368 42.510 0.168 0.000 2.440 44 c HN 0.636 9.056 8.230 0.317 0.000 0.547 45 c N 3.373 122.246 118.600 0.454 0.000 3.285 45 c HA 0.619 5.522 4.570 0.421 -0.081 0.320 45 c C -2.148 172.391 174.090 0.747 0.000 1.411 45 c CA -0.889 55.776 56.329 0.559 0.000 1.429 45 c CB 5.046 47.909 42.510 0.588 0.000 1.812 45 c HN 0.920 9.409 8.230 0.432 0.000 0.454 46 K N -0.748 120.055 120.400 0.670 0.000 2.433 46 K HA 0.478 5.122 4.320 0.541 0.000 0.252 46 K C -2.356 174.140 176.600 -0.174 0.000 1.015 46 K CA -1.916 54.600 56.287 0.382 0.000 0.860 46 K CB 3.647 36.269 32.500 0.204 0.000 1.359 46 K HN 0.136 8.709 8.250 0.537 0.000 0.452 47 Q N 0.000 119.427 119.800 -0.621 0.000 0.000 47 Q HA 0.000 4.033 4.340 -0.512 0.000 0.000 47 Q CA 0.000 55.334 55.803 -0.781 0.000 0.000 47 Q CB 0.000 27.718 28.738 -1.700 0.000 0.000 47 Q HN 0.000 8.040 8.270 -0.383 0.000 0.000