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 3k6t_1_C DATA FIRST_RESID -1 DATA SEQUENCE SHXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXEATVE DATA SEQUENCE YLADLVKEKK HLTLFPHMFS NVERLLDDEI GRVRVALFQT EFPRVEL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.623 174.600 0.039 0.000 1.055 -1 S CA 0.000 58.232 58.200 0.053 0.000 1.107 -1 S CB 0.000 63.240 63.200 0.067 0.000 0.593 145 A N 2.478 125.377 122.820 0.133 0.000 2.316 145 A HA 0.607 4.928 4.320 0.002 0.000 0.311 145 A C 0.194 177.884 177.584 0.177 0.000 1.339 145 A CA 0.283 52.458 52.037 0.229 0.000 0.960 145 A CB 0.266 19.382 19.000 0.193 0.000 1.152 145 A HN 0.683 nan 8.150 nan 0.000 0.547 146 T N -1.024 113.667 114.554 0.228 0.000 2.940 146 T HA 0.473 4.824 4.350 0.002 0.000 0.288 146 T C 1.126 175.916 174.700 0.150 0.000 1.045 146 T CA 0.016 62.209 62.100 0.155 0.000 1.018 146 T CB 0.969 69.915 68.868 0.130 0.000 1.151 146 T HN 1.119 nan 8.240 nan 0.000 0.529 147 V N -0.756 119.216 119.914 0.095 0.000 2.667 147 V HA 0.015 4.136 4.120 0.002 0.000 0.252 147 V C 2.196 178.325 176.094 0.059 0.000 1.065 147 V CA 1.313 63.653 62.300 0.067 0.000 1.083 147 V CB -1.238 30.614 31.823 0.049 0.000 0.692 147 V HN 0.913 nan 8.190 nan 0.000 0.468 148 E N -0.270 119.979 120.200 0.081 0.000 2.072 148 E HA -0.164 4.186 4.350 0.002 0.000 0.190 148 E C 2.074 178.733 176.600 0.100 0.000 0.982 148 E CA 1.540 57.986 56.400 0.075 0.000 0.803 148 E CB -0.330 29.419 29.700 0.081 0.000 0.755 148 E HN 0.733 nan 8.360 nan 0.000 0.453 149 Y N 1.792 122.091 120.300 -0.002 0.000 2.145 149 Y HA -0.208 4.342 4.550 0.001 0.000 0.286 149 Y C 2.165 178.034 175.900 -0.052 0.000 1.145 149 Y CA 0.992 59.067 58.100 -0.042 0.000 1.148 149 Y CB -0.425 38.013 38.460 -0.038 0.000 0.981 149 Y HN 0.005 nan 8.280 nan 0.000 0.507 150 L N 0.814 121.950 121.223 -0.145 0.000 2.042 150 L HA -0.128 4.213 4.340 0.002 0.000 0.210 150 L C 2.459 179.222 176.870 -0.179 0.000 1.076 150 L CA 2.264 56.971 54.840 -0.221 0.000 0.749 150 L CB -1.417 40.600 42.059 -0.070 0.000 0.893 150 L HN 0.277 nan 8.230 nan 0.000 0.432 151 A N -0.887 121.878 122.820 -0.091 0.000 1.933 151 A HA -0.215 4.106 4.320 0.002 0.000 0.218 151 A C 1.959 179.486 177.584 -0.094 0.000 1.175 151 A CA 1.799 53.793 52.037 -0.073 0.000 0.628 151 A CB -0.814 18.168 19.000 -0.029 0.000 0.814 151 A HN 0.543 nan 8.150 nan 0.000 0.444 152 D N 0.289 120.634 120.400 -0.093 0.000 2.104 152 D HA -0.147 4.494 4.640 0.002 0.000 0.194 152 D C 1.936 178.149 176.300 -0.144 0.000 0.994 152 D CA 1.215 55.165 54.000 -0.084 0.000 0.830 152 D CB -0.445 40.339 40.800 -0.026 0.000 0.959 152 D HN 0.475 nan 8.370 nan 0.000 0.452 153 L N 0.348 121.415 121.223 -0.261 0.000 2.046 153 L HA -0.138 4.203 4.340 0.002 0.000 0.208 153 L C 2.585 179.353 176.870 -0.170 0.000 1.077 153 L CA 0.590 55.277 54.840 -0.254 0.000 0.747 153 L CB -0.416 41.413 42.059 -0.384 0.000 0.896 153 L HN -0.058 nan 8.230 nan 0.000 0.432 154 V N 0.172 119.991 119.914 -0.159 0.000 2.343 154 V HA -0.313 3.808 4.120 0.002 0.000 0.247 154 V C 2.589 178.595 176.094 -0.148 0.000 1.051 154 V CA 1.949 64.172 62.300 -0.128 0.000 1.036 154 V CB -0.547 31.212 31.823 -0.107 0.000 0.654 154 V HN 0.456 nan 8.190 nan 0.000 0.451 155 K N 0.111 120.414 120.400 -0.160 0.000 2.057 155 K HA -0.222 4.099 4.320 0.002 0.000 0.207 155 K C 2.088 178.504 176.600 -0.306 0.000 1.049 155 K CA 1.855 57.996 56.287 -0.243 0.000 0.931 155 K CB -0.124 32.275 32.500 -0.168 0.000 0.714 155 K HN 0.572 nan 8.250 nan 0.000 0.440 156 E N 0.451 120.570 120.200 -0.135 0.000 2.106 156 E HA -0.197 4.154 4.350 0.002 0.000 0.192 156 E C 2.004 178.573 176.600 -0.052 0.000 0.984 156 E CA 0.934 57.312 56.400 -0.037 0.000 0.806 156 E CB 0.024 29.714 29.700 -0.017 0.000 0.750 156 E HN 0.287 nan 8.360 nan 0.000 0.458 157 K N 1.713 122.062 120.400 -0.086 0.000 2.063 157 K HA -0.256 4.065 4.320 0.002 0.000 0.208 157 K C 2.165 178.724 176.600 -0.069 0.000 1.048 157 K CA 1.704 57.953 56.287 -0.062 0.000 0.928 157 K CB 0.015 32.473 32.500 -0.070 0.000 0.713 157 K HN -0.143 nan 8.250 nan 0.000 0.442 158 K N 0.228 120.543 120.400 -0.142 0.000 2.026 158 K HA -0.175 4.146 4.320 0.002 0.000 0.208 158 K C 1.637 178.179 176.600 -0.096 0.000 1.048 158 K CA 2.061 58.254 56.287 -0.158 0.000 0.929 158 K CB -0.327 32.020 32.500 -0.255 0.000 0.713 158 K HN 0.426 nan 8.250 nan 0.000 0.439 159 H N -0.290 118.760 119.070 -0.032 0.000 2.457 159 H HA 0.015 4.573 4.556 0.003 0.000 0.294 159 H C 1.783 177.104 175.328 -0.011 0.000 1.064 159 H CA 1.061 57.089 56.048 -0.034 0.000 1.330 159 H CB 0.078 29.835 29.762 -0.008 0.000 1.395 159 H HN 0.089 nan 8.280 nan 0.000 0.541 160 L N 0.643 121.948 121.223 0.137 0.000 2.275 160 L HA -0.134 4.207 4.340 0.002 0.000 0.215 160 L C 2.494 179.442 176.870 0.129 0.000 1.119 160 L CA 1.326 56.270 54.840 0.174 0.000 0.790 160 L CB -0.356 41.769 42.059 0.111 0.000 0.919 160 L HN 0.495 nan 8.230 nan 0.000 0.443 161 T N -3.053 111.517 114.554 0.028 0.000 3.007 161 T HA -0.114 4.237 4.350 0.002 0.000 0.270 161 T C 1.710 176.355 174.700 -0.092 0.000 1.107 161 T CA 0.536 62.621 62.100 -0.025 0.000 1.118 161 T CB -0.328 68.514 68.868 -0.043 0.000 0.889 161 T HN 0.278 nan 8.240 nan 0.000 0.506 162 L N -0.778 120.330 121.223 -0.192 0.000 2.362 162 L HA 0.160 4.501 4.340 0.002 0.000 0.219 162 L C 0.316 176.809 176.870 -0.629 0.000 1.134 162 L CA 0.774 55.334 54.840 -0.467 0.000 0.807 162 L CB -0.321 41.309 42.059 -0.716 0.000 0.927 162 L HN 0.275 nan 8.230 nan 0.000 0.447 163 F N 0.124 120.131 119.950 0.095 0.000 2.471 163 F HA 0.327 4.854 4.527 0.001 0.000 0.318 163 F C -2.084 173.770 175.800 0.091 0.000 1.308 163 F CA -2.982 55.107 58.000 0.148 0.000 1.162 163 F CB -0.154 39.064 39.000 0.363 0.000 1.383 163 F HN -0.170 nan 8.300 nan 0.000 0.552 164 P HA -0.008 nan 4.420 nan 0.000 0.267 164 P C -0.023 177.235 177.300 -0.070 0.000 1.205 164 P CA 0.637 63.666 63.100 -0.119 0.000 0.765 164 P CB 0.403 31.968 31.700 -0.226 0.000 0.828 165 H N 1.067 120.183 119.070 0.076 0.000 2.936 165 H HA -0.131 4.426 4.556 0.001 0.000 0.276 165 H C 0.662 175.970 175.328 -0.033 0.000 1.216 165 H CA 1.170 57.234 56.048 0.026 0.000 1.132 165 H CB -2.304 27.464 29.762 0.010 0.000 1.303 165 H HN 0.532 nan 8.280 nan 0.000 0.370 166 M N -1.548 118.063 119.600 0.018 0.000 2.338 166 M HA 0.197 4.678 4.480 0.002 0.000 0.276 166 M C -0.106 175.775 176.300 -0.698 0.000 1.057 166 M CA 0.650 55.746 55.300 -0.340 0.000 1.079 166 M CB 0.768 33.114 32.600 -0.423 0.000 1.547 166 M HN 0.048 nan 8.290 nan 0.000 0.549 167 F N -0.025 119.962 119.950 0.062 0.000 2.566 167 F HA 0.248 4.775 4.527 0.001 0.000 0.347 167 F C 1.419 177.244 175.800 0.042 0.000 1.515 167 F CA -0.689 57.332 58.000 0.036 0.000 1.103 167 F CB 0.075 39.090 39.000 0.026 0.000 1.385 167 F HN -0.005 nan 8.300 nan 0.000 0.560 168 S N -0.536 115.246 115.700 0.137 0.000 2.368 168 S HA -0.196 4.275 4.470 0.002 0.000 0.225 168 S C 1.834 176.494 174.600 0.100 0.000 1.030 168 S CA 1.425 59.692 58.200 0.111 0.000 0.999 168 S CB -0.156 63.088 63.200 0.074 0.000 0.844 168 S HN 0.466 nan 8.310 nan 0.000 0.459 169 N N 1.442 120.200 118.700 0.096 0.000 2.142 169 N HA 0.002 4.743 4.740 0.002 0.000 0.186 169 N C 1.863 177.423 175.510 0.083 0.000 1.023 169 N CA 1.351 54.448 53.050 0.078 0.000 0.852 169 N CB -0.661 37.866 38.487 0.067 0.000 0.998 169 N HN 0.315 nan 8.380 nan 0.000 0.424 170 V N 1.668 121.653 119.914 0.118 0.000 2.343 170 V HA -0.214 3.907 4.120 0.002 0.000 0.247 170 V C 2.439 178.572 176.094 0.064 0.000 1.051 170 V CA 1.677 64.028 62.300 0.085 0.000 1.036 170 V CB -0.460 31.415 31.823 0.085 0.000 0.654 170 V HN 0.284 nan 8.190 nan 0.000 0.451 171 E N 0.661 120.917 120.200 0.093 0.000 2.085 171 E HA -0.260 4.091 4.350 0.002 0.000 0.194 171 E C 2.348 178.973 176.600 0.041 0.000 0.994 171 E CA 1.791 58.230 56.400 0.066 0.000 0.801 171 E CB -0.328 29.424 29.700 0.086 0.000 0.743 171 E HN 0.487 nan 8.360 nan 0.000 0.453 172 R N -0.168 120.360 120.500 0.046 0.000 2.075 172 R HA -0.055 4.286 4.340 0.002 0.000 0.232 172 R C 2.427 178.742 176.300 0.025 0.000 1.126 172 R CA 1.298 57.418 56.100 0.033 0.000 0.963 172 R CB -0.308 30.013 30.300 0.036 0.000 0.858 172 R HN 0.282 nan 8.270 nan 0.000 0.435 173 L N 0.792 122.032 121.223 0.029 0.000 2.042 173 L HA -0.217 4.124 4.340 0.002 0.000 0.210 173 L C 2.497 179.375 176.870 0.013 0.000 1.076 173 L CA 0.764 55.619 54.840 0.024 0.000 0.749 173 L CB -0.490 41.586 42.059 0.029 0.000 0.893 173 L HN 0.275 nan 8.230 nan 0.000 0.432 174 L N -0.100 121.126 121.223 0.004 0.000 2.017 174 L HA -0.215 4.126 4.340 0.002 0.000 0.208 174 L C 2.089 178.943 176.870 -0.026 0.000 1.073 174 L CA 1.889 56.718 54.840 -0.018 0.000 0.745 174 L CB -0.721 41.323 42.059 -0.024 0.000 0.894 174 L HN 0.188 nan 8.230 nan 0.000 0.432 175 D N -0.184 120.208 120.400 -0.013 0.000 2.123 175 D HA -0.189 4.452 4.640 0.002 0.000 0.196 175 D C 1.781 178.074 176.300 -0.011 0.000 0.992 175 D CA 1.482 55.473 54.000 -0.015 0.000 0.833 175 D CB -0.211 40.586 40.800 -0.004 0.000 0.954 175 D HN 0.412 nan 8.370 nan 0.000 0.455 176 D N 0.272 120.672 120.400 0.000 0.000 2.117 176 D HA -0.158 4.483 4.640 0.002 0.000 0.197 176 D C 2.012 178.317 176.300 0.009 0.000 0.987 176 D CA 0.972 54.977 54.000 0.008 0.000 0.829 176 D CB -0.217 40.593 40.800 0.017 0.000 0.961 176 D HN 0.262 nan 8.370 nan 0.000 0.460 177 E N 0.586 120.789 120.200 0.005 0.000 2.072 177 E HA -0.083 4.268 4.350 0.002 0.000 0.191 177 E C 2.142 178.729 176.600 -0.021 0.000 0.985 177 E CA 0.625 57.032 56.400 0.011 0.000 0.801 177 E CB -0.345 29.362 29.700 0.013 0.000 0.750 177 E HN 0.245 nan 8.360 nan 0.000 0.452 178 I N 0.398 120.932 120.570 -0.060 0.000 2.151 178 I HA -0.250 3.921 4.170 0.002 0.000 0.243 178 I C 2.386 178.482 176.117 -0.035 0.000 1.080 178 I CA 1.463 62.715 61.300 -0.080 0.000 1.339 178 I CB -0.645 37.306 38.000 -0.083 0.000 1.039 178 I HN 0.324 nan 8.210 nan 0.000 0.409 179 G N 0.300 109.089 108.800 -0.018 0.000 2.418 179 G HA2 -0.276 3.685 3.960 0.002 0.000 0.217 179 G HA3 -0.276 3.685 3.960 0.002 0.000 0.217 179 G C 1.758 176.668 174.900 0.016 0.000 1.158 179 G CA 0.715 45.812 45.100 -0.005 0.000 0.771 179 G HN 0.285 nan 8.290 nan 0.000 0.545 180 R N -0.025 120.491 120.500 0.027 0.000 2.083 180 R HA -0.079 4.262 4.340 0.002 0.000 0.237 180 R C 2.607 178.950 176.300 0.071 0.000 1.137 180 R CA 1.802 57.932 56.100 0.051 0.000 0.951 180 R CB -0.476 29.861 30.300 0.062 0.000 0.851 180 R HN 0.260 nan 8.270 nan 0.000 0.434 181 V N 1.250 121.207 119.914 0.072 0.000 2.295 181 V HA -0.231 3.890 4.120 0.002 0.000 0.246 181 V C 2.531 178.679 176.094 0.089 0.000 1.049 181 V CA 1.972 64.332 62.300 0.100 0.000 1.024 181 V CB -0.588 31.285 31.823 0.084 0.000 0.648 181 V HN 0.403 nan 8.190 nan 0.000 0.447 182 R N -0.289 120.245 120.500 0.056 0.000 2.103 182 R HA -0.159 4.182 4.340 0.002 0.000 0.242 182 R C 2.229 178.597 176.300 0.114 0.000 1.142 182 R CA 1.699 57.840 56.100 0.069 0.000 0.960 182 R CB -0.695 29.620 30.300 0.024 0.000 0.858 182 R HN 0.430 nan 8.270 nan 0.000 0.439 183 V N 0.890 120.860 119.914 0.092 0.000 2.343 183 V HA -0.228 3.892 4.120 0.002 0.000 0.247 183 V C 2.470 178.666 176.094 0.170 0.000 1.051 183 V CA 1.912 64.287 62.300 0.124 0.000 1.036 183 V CB -0.696 31.173 31.823 0.077 0.000 0.654 183 V HN 0.406 nan 8.190 nan 0.000 0.451 184 A N -0.397 122.503 122.820 0.133 0.000 1.898 184 A HA -0.127 4.194 4.320 0.002 0.000 0.216 184 A C 2.243 179.903 177.584 0.126 0.000 1.181 184 A CA 1.616 53.725 52.037 0.120 0.000 0.620 184 A CB -0.498 18.565 19.000 0.105 0.000 0.819 184 A HN 0.471 nan 8.150 nan 0.000 0.442 185 L N -2.162 119.146 121.223 0.142 0.000 1.989 185 L HA -0.190 4.151 4.340 0.002 0.000 0.211 185 L C 2.483 179.450 176.870 0.161 0.000 1.071 185 L CA 1.894 56.812 54.840 0.131 0.000 0.749 185 L CB -0.502 41.640 42.059 0.138 0.000 0.890 185 L HN 0.498 nan 8.230 nan 0.000 0.431 186 F N 0.573 120.585 119.950 0.104 0.000 2.095 186 F HA -0.318 4.210 4.527 0.001 0.000 0.298 186 F C 2.734 178.652 175.800 0.197 0.000 1.104 186 F CA 1.941 60.052 58.000 0.185 0.000 1.232 186 F CB -0.196 38.897 39.000 0.156 0.000 0.987 186 F HN 0.045 nan 8.300 nan 0.000 0.475 187 Q N -0.074 119.881 119.800 0.258 0.000 2.135 187 Q HA -0.171 4.170 4.340 0.002 0.000 0.204 187 Q C 2.070 178.081 176.000 0.019 0.000 0.981 187 Q CA 2.566 58.456 55.803 0.145 0.000 0.856 187 Q CB -0.758 28.066 28.738 0.142 0.000 0.902 187 Q HN 0.389 nan 8.270 nan 0.000 0.425 188 T N 0.152 114.702 114.554 -0.006 0.000 2.857 188 T HA -0.088 4.263 4.350 0.002 0.000 0.266 188 T C 1.317 175.907 174.700 -0.183 0.000 1.048 188 T CA 1.342 63.404 62.100 -0.064 0.000 1.139 188 T CB -0.112 68.734 68.868 -0.035 0.000 0.874 188 T HN 0.416 nan 8.240 nan 0.000 0.455 189 E N -0.115 119.906 120.200 -0.299 0.000 2.106 189 E HA -0.005 4.346 4.350 0.002 0.000 0.192 189 E C -0.296 175.714 176.600 -0.984 0.000 0.984 189 E CA 0.761 56.756 56.400 -0.674 0.000 0.806 189 E CB 0.078 29.267 29.700 -0.852 0.000 0.750 189 E HN 0.446 nan 8.360 nan 0.000 0.458 190 F N -0.482 119.266 119.950 -0.336 0.000 2.660 190 F HA 0.279 4.807 4.527 0.002 0.000 0.352 190 F C -2.118 173.588 175.800 -0.157 0.000 1.257 190 F CA -2.186 55.634 58.000 -0.300 0.000 1.200 190 F CB 1.493 40.170 39.000 -0.537 0.000 1.473 190 F HN -0.114 nan 8.300 nan 0.000 0.561 191 P HA -0.133 nan 4.420 nan 0.000 0.219 191 P C 1.459 178.789 177.300 0.050 0.000 1.146 191 P CA 1.302 64.412 63.100 0.017 0.000 0.808 191 P CB 0.226 31.918 31.700 -0.014 0.000 0.779 192 R N -1.018 119.522 120.500 0.066 0.000 2.240 192 R HA 0.106 4.447 4.340 0.002 0.000 0.203 192 R C 0.397 176.745 176.300 0.080 0.000 1.011 192 R CA 0.306 56.444 56.100 0.064 0.000 1.007 192 R CB -0.610 29.725 30.300 0.059 0.000 0.911 192 R HN 0.155 nan 8.270 nan 0.000 0.468 193 V N 2.466 122.450 119.914 0.116 0.000 2.555 193 V HA 0.025 4.146 4.120 0.002 0.000 0.286 193 V C 0.187 176.361 176.094 0.133 0.000 1.044 193 V CA -0.203 62.181 62.300 0.140 0.000 1.026 193 V CB 1.347 33.312 31.823 0.237 0.000 0.981 193 V HN 0.037 nan 8.190 nan 0.000 0.480 194 E N 4.420 124.679 120.200 0.098 0.000 2.109 194 E HA 0.581 4.932 4.350 0.002 0.000 0.278 194 E C -0.861 175.781 176.600 0.071 0.000 0.954 194 E CA -0.104 56.342 56.400 0.078 0.000 0.779 194 E CB 0.919 30.649 29.700 0.051 0.000 1.093 194 E HN 0.574 nan 8.360 nan 0.000 0.401 195 L N 0.000 121.268 121.223 0.076 0.000 2.949 195 L HA 0.000 4.341 4.340 0.002 0.000 0.249 195 L CA 0.000 54.867 54.840 0.045 0.000 0.813 195 L CB 0.000 42.091 42.059 0.054 0.000 0.961 195 L HN 0.000 nan 8.230 nan 0.000 0.502