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 2acj_1_A DATA FIRST_RESID -2 DATA SEQUENCE HMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXEQRILKFX DATA SEQUENCE XXXXXXXXTT AHDLSGKLGT PKKEINRVLY SLAKKGKLQK EAGTPPLWKI DATA SEQUENCE AV 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.318 175.328 -0.016 0.000 0.993 -2 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 -2 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 141 Q N 0.179 119.969 119.800 -0.017 0.000 2.014 141 Q HA -0.101 4.239 4.340 -0.000 0.000 0.207 141 Q C 2.746 178.735 176.000 -0.017 0.000 0.993 141 Q CA 4.623 60.417 55.803 -0.015 0.000 0.850 141 Q CB -1.536 27.195 28.738 -0.012 0.000 0.916 141 Q HN 1.373 nan 8.270 nan 0.000 0.417 142 R N -0.189 120.299 120.500 -0.020 0.000 2.070 142 R HA 0.092 4.432 4.340 -0.000 0.000 0.233 142 R C 2.787 179.071 176.300 -0.027 0.000 1.137 142 R CA 3.279 59.366 56.100 -0.022 0.000 0.945 142 R CB -2.128 28.158 30.300 -0.023 0.000 0.845 142 R HN 1.392 nan 8.270 nan 0.000 0.430 143 I N 0.891 121.440 120.570 -0.036 0.000 2.227 143 I HA -0.093 4.077 4.170 -0.000 0.000 0.250 143 I C 3.130 179.224 176.117 -0.038 0.000 1.087 143 I CA 3.385 64.656 61.300 -0.048 0.000 1.352 143 I CB -1.814 36.149 38.000 -0.062 0.000 1.043 143 I HN 0.795 nan 8.210 nan 0.000 0.425 144 L N 0.087 121.294 121.223 -0.027 0.000 1.973 144 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 144 L C 3.098 179.960 176.870 -0.013 0.000 1.073 144 L CA 3.852 58.682 54.840 -0.017 0.000 0.746 144 L CB -2.146 39.906 42.059 -0.012 0.000 0.891 144 L HN 0.854 nan 8.230 nan 0.000 0.433 145 K N -0.523 119.869 120.400 -0.013 0.000 2.173 145 K HA 0.046 4.366 4.320 -0.000 0.000 0.207 145 K C 1.743 178.337 176.600 -0.010 0.000 1.046 145 K CA 2.060 58.341 56.287 -0.010 0.000 0.929 145 K CB -2.250 30.244 32.500 -0.010 0.000 0.720 145 K HN 1.627 nan 8.250 nan 0.000 0.453 157 T N 2.595 117.268 114.554 0.197 0.000 2.908 157 T HA 0.715 5.065 4.350 -0.000 0.000 0.290 157 T C 1.589 176.368 174.700 0.131 0.000 1.034 157 T CA -0.071 62.196 62.100 0.278 0.000 1.010 157 T CB 1.529 70.561 68.868 0.273 0.000 1.068 157 T HN 0.907 nan 8.240 nan 0.000 0.481 158 A N 1.000 123.880 122.820 0.100 0.000 1.877 158 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 158 A C 1.940 179.544 177.584 0.034 0.000 1.186 158 A CA 2.439 54.453 52.037 -0.038 0.000 0.620 158 A CB -1.248 17.721 19.000 -0.052 0.000 0.822 158 A HN 1.082 nan 8.150 nan 0.000 0.443 159 H N -0.127 118.969 119.070 0.043 0.000 2.390 159 H HA -0.198 4.358 4.556 0.000 0.000 0.298 159 H C 1.626 176.968 175.328 0.024 0.000 1.106 159 H CA 2.189 58.258 56.048 0.036 0.000 1.297 159 H CB -0.335 29.459 29.762 0.052 0.000 1.375 159 H HN 0.471 nan 8.280 nan 0.000 0.509 160 D N -0.855 119.406 120.400 -0.231 0.000 2.317 160 D HA -0.078 4.562 4.640 -0.000 0.000 0.211 160 D C 1.638 177.850 176.300 -0.146 0.000 0.966 160 D CA 0.339 54.197 54.000 -0.237 0.000 0.876 160 D CB -0.060 40.729 40.800 -0.019 0.000 0.927 160 D HN 0.336 nan 8.370 nan 0.000 0.519 161 L N 0.108 121.268 121.223 -0.105 0.000 2.418 161 L HA 0.122 4.462 4.340 -0.000 0.000 0.218 161 L C 2.093 178.907 176.870 -0.093 0.000 1.125 161 L CA 0.812 55.597 54.840 -0.092 0.000 0.835 161 L CB -0.866 41.131 42.059 -0.103 0.000 0.953 161 L HN 0.020 nan 8.230 nan 0.000 0.454 162 S N -0.229 115.406 115.700 -0.109 0.000 2.423 162 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 162 S C 1.917 176.468 174.600 -0.082 0.000 1.014 162 S CA 1.020 59.169 58.200 -0.085 0.000 0.965 162 S CB -0.096 63.059 63.200 -0.074 0.000 0.785 162 S HN 0.572 nan 8.310 nan 0.000 0.495 163 G N 1.933 110.670 108.800 -0.106 0.000 2.437 163 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.212 163 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.212 163 G C 1.389 176.254 174.900 -0.058 0.000 1.174 163 G CA 0.069 45.122 45.100 -0.079 0.000 0.811 163 G HN 0.260 nan 8.290 nan 0.000 0.537 164 K N 0.403 120.766 120.400 -0.061 0.000 2.113 164 K HA 0.014 4.334 4.320 -0.000 0.000 0.208 164 K C 2.117 178.694 176.600 -0.039 0.000 1.047 164 K CA 0.862 57.122 56.287 -0.045 0.000 0.928 164 K CB -0.432 32.042 32.500 -0.043 0.000 0.716 164 K HN 0.350 nan 8.250 nan 0.000 0.446 165 L N -1.102 120.095 121.223 -0.044 0.000 2.731 165 L HA 0.206 4.546 4.340 -0.000 0.000 0.240 165 L C 0.749 177.599 176.870 -0.034 0.000 1.120 165 L CA 0.226 55.044 54.840 -0.037 0.000 0.913 165 L CB 0.406 42.440 42.059 -0.041 0.000 1.213 165 L HN 0.342 nan 8.230 nan 0.000 0.515 166 G N 1.077 109.855 108.800 -0.037 0.000 2.198 166 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.257 166 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.257 166 G C 0.075 174.959 174.900 -0.028 0.000 1.042 166 G CA 0.436 45.517 45.100 -0.031 0.000 0.791 166 G HN 0.252 nan 8.290 nan 0.000 0.502 167 T N 1.040 115.574 114.554 -0.034 0.000 2.856 167 T HA 0.586 4.936 4.350 -0.000 0.000 0.283 167 T C -2.388 172.296 174.700 -0.026 0.000 1.008 167 T CA -1.185 60.897 62.100 -0.030 0.000 0.997 167 T CB 2.465 71.311 68.868 -0.036 0.000 0.992 167 T HN 0.034 nan 8.240 nan 0.000 0.454 168 P HA 0.086 nan 4.420 nan 0.000 0.264 168 P C 0.860 178.155 177.300 -0.009 0.000 1.183 168 P CA -0.162 62.933 63.100 -0.009 0.000 0.763 168 P CB 0.701 32.397 31.700 -0.006 0.000 0.807 169 K N 3.784 124.188 120.400 0.006 0.000 2.044 169 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 169 K C 1.831 178.435 176.600 0.007 0.000 1.049 169 K CA 1.872 58.168 56.287 0.014 0.000 0.927 169 K CB -0.163 32.370 32.500 0.055 0.000 0.713 169 K HN 0.248 nan 8.250 nan 0.000 0.443 170 K N 0.806 121.212 120.400 0.010 0.000 2.049 170 K HA -0.259 4.061 4.320 -0.000 0.000 0.219 170 K C 2.098 178.691 176.600 -0.011 0.000 1.056 170 K CA 2.154 58.442 56.287 0.002 0.000 0.946 170 K CB -0.135 32.365 32.500 -0.001 0.000 0.723 170 K HN 0.123 nan 8.250 nan 0.000 0.453 171 E N 0.313 120.502 120.200 -0.017 0.000 2.118 171 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 171 E C 1.962 178.535 176.600 -0.044 0.000 0.992 171 E CA 1.087 57.471 56.400 -0.026 0.000 0.804 171 E CB -0.018 29.666 29.700 -0.026 0.000 0.741 171 E HN 0.367 nan 8.360 nan 0.000 0.458 172 I N 1.302 121.837 120.570 -0.059 0.000 2.233 172 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 172 I C 1.914 177.942 176.117 -0.148 0.000 1.093 172 I CA 0.756 61.990 61.300 -0.109 0.000 1.380 172 I CB -1.200 36.729 38.000 -0.120 0.000 1.067 172 I HN 0.065 nan 8.210 nan 0.000 0.413 173 N N 0.960 119.609 118.700 -0.085 0.000 2.348 173 N HA -0.191 4.549 4.740 -0.000 0.000 0.185 173 N C 1.906 177.460 175.510 0.073 0.000 1.019 173 N CA 0.799 53.847 53.050 -0.004 0.000 0.880 173 N CB -0.257 38.298 38.487 0.113 0.000 0.965 173 N HN 0.388 nan 8.380 nan 0.000 0.437 174 R N 0.412 120.915 120.500 0.005 0.000 2.057 174 R HA 0.016 4.356 4.340 -0.000 0.000 0.229 174 R C 1.736 178.043 176.300 0.012 0.000 1.136 174 R CA 0.957 57.067 56.100 0.017 0.000 0.952 174 R CB -0.066 30.229 30.300 -0.008 0.000 0.848 174 R HN -0.057 nan 8.270 nan 0.000 0.430 175 V N 1.631 121.520 119.914 -0.041 0.000 2.809 175 V HA -0.164 3.956 4.120 -0.000 0.000 0.256 175 V C 2.231 178.267 176.094 -0.096 0.000 1.080 175 V CA 1.116 63.383 62.300 -0.055 0.000 1.102 175 V CB -0.333 31.449 31.823 -0.069 0.000 0.705 175 V HN 0.307 nan 8.190 nan 0.000 0.475 176 L N -1.364 119.740 121.223 -0.197 0.000 1.982 176 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 176 L C 2.530 179.309 176.870 -0.151 0.000 1.078 176 L CA 1.923 56.523 54.840 -0.398 0.000 0.749 176 L CB -0.826 40.566 42.059 -1.113 0.000 0.894 176 L HN 0.221 nan 8.230 nan 0.000 0.436 177 Y N 0.235 120.486 120.300 -0.082 0.000 2.181 177 Y HA -0.328 4.222 4.550 0.000 0.000 0.284 177 Y C 3.160 179.102 175.900 0.069 0.000 1.179 177 Y CA 1.904 60.071 58.100 0.112 0.000 1.179 177 Y CB -0.621 37.910 38.460 0.119 0.000 0.973 177 Y HN 0.236 nan 8.280 nan 0.000 0.519 178 S N -0.101 115.697 115.700 0.163 0.000 2.353 178 S HA -0.214 4.256 4.470 -0.000 0.000 0.222 178 S C 2.094 176.732 174.600 0.063 0.000 1.035 178 S CA 1.472 59.726 58.200 0.090 0.000 1.025 178 S CB -0.684 62.545 63.200 0.049 0.000 0.902 178 S HN 0.362 nan 8.310 nan 0.000 0.440 179 L N 1.724 122.967 121.223 0.034 0.000 2.083 179 L HA 0.141 4.481 4.340 -0.000 0.000 0.209 179 L C 2.581 179.479 176.870 0.047 0.000 1.083 179 L CA 1.952 56.806 54.840 0.023 0.000 0.752 179 L CB -1.108 40.946 42.059 -0.008 0.000 0.899 179 L HN 0.419 nan 8.230 nan 0.000 0.433 180 A N -1.304 121.561 122.820 0.074 0.000 2.014 180 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 180 A C 2.383 180.012 177.584 0.074 0.000 1.163 180 A CA 1.497 53.588 52.037 0.089 0.000 0.652 180 A CB -0.492 18.589 19.000 0.135 0.000 0.808 180 A HN 0.435 nan 8.150 nan 0.000 0.449 181 K N 0.036 120.487 120.400 0.084 0.000 2.288 181 K HA -0.015 4.305 4.320 -0.000 0.000 0.201 181 K C 1.153 177.782 176.600 0.050 0.000 1.048 181 K CA 0.918 57.249 56.287 0.073 0.000 0.956 181 K CB -0.051 32.500 32.500 0.086 0.000 0.746 181 K HN 0.381 nan 8.250 nan 0.000 0.461 182 K N -0.579 119.848 120.400 0.044 0.000 2.458 182 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 182 K C 0.752 177.369 176.600 0.027 0.000 1.024 182 K CA 0.514 56.820 56.287 0.031 0.000 1.108 182 K CB 0.543 33.058 32.500 0.025 0.000 0.846 182 K HN 0.385 nan 8.250 nan 0.000 0.518 183 G N 1.919 110.738 108.800 0.032 0.000 2.220 183 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.269 183 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.269 183 G C 0.913 175.829 174.900 0.026 0.000 0.977 183 G CA 0.891 46.007 45.100 0.026 0.000 0.634 183 G HN 0.357 nan 8.290 nan 0.000 0.539 184 K N -0.871 119.546 120.400 0.028 0.000 2.186 184 K HA 0.411 4.731 4.320 -0.000 0.000 0.202 184 K C 1.464 178.085 176.600 0.035 0.000 1.052 184 K CA 0.357 56.659 56.287 0.025 0.000 0.965 184 K CB 0.292 32.803 32.500 0.019 0.000 0.746 184 K HN 0.401 nan 8.250 nan 0.000 0.457 185 L N 0.241 121.495 121.223 0.051 0.000 2.397 185 L HA 0.315 4.655 4.340 -0.000 0.000 0.266 185 L C -0.971 175.948 176.870 0.083 0.000 1.040 185 L CA -0.709 54.181 54.840 0.084 0.000 0.800 185 L CB 1.868 43.998 42.059 0.118 0.000 1.324 185 L HN 0.046 nan 8.230 nan 0.000 0.469 186 Q N 1.745 121.607 119.800 0.102 0.000 2.313 186 Q HA 0.188 4.528 4.340 -0.000 0.000 0.255 186 Q C -1.532 174.414 176.000 -0.090 0.000 0.944 186 Q CA -0.616 55.196 55.803 0.014 0.000 0.881 186 Q CB 1.788 30.521 28.738 -0.009 0.000 1.375 186 Q HN 0.405 nan 8.270 nan 0.000 0.422 187 K N 2.755 122.992 120.400 -0.271 0.000 2.312 187 K HA 0.167 4.487 4.320 -0.000 0.000 0.287 187 K C -0.672 175.645 176.600 -0.472 0.000 1.062 187 K CA -0.135 55.738 56.287 -0.691 0.000 0.934 187 K CB 0.863 32.795 32.500 -0.948 0.000 1.027 187 K HN 0.512 nan 8.250 nan 0.000 0.478 188 E N 2.032 121.939 120.200 -0.488 0.000 2.313 188 E HA 0.246 4.596 4.350 -0.000 0.000 0.272 188 E C -0.981 175.432 176.600 -0.313 0.000 1.038 188 E CA -0.220 55.997 56.400 -0.306 0.000 0.863 188 E CB 1.356 30.924 29.700 -0.219 0.000 1.060 188 E HN 0.583 nan 8.360 nan 0.000 0.402 189 A N 3.593 126.296 122.820 -0.194 0.000 3.004 189 A HA 0.525 4.845 4.320 -0.000 0.000 0.286 189 A C 0.368 177.888 177.584 -0.106 0.000 1.632 189 A CA 0.264 52.214 52.037 -0.145 0.000 1.339 189 A CB -0.642 18.300 19.000 -0.098 0.000 1.136 189 A HN 0.517 nan 8.150 nan 0.000 0.577 190 G N -0.468 108.264 108.800 -0.114 0.000 2.820 190 G HA2 0.556 4.516 3.960 -0.000 0.000 0.291 190 G HA3 0.556 4.516 3.960 -0.000 0.000 0.291 190 G C -0.323 174.555 174.900 -0.035 0.000 1.323 190 G CA -0.143 44.919 45.100 -0.063 0.000 1.055 190 G HN 0.537 nan 8.290 nan 0.000 0.520 191 T N 1.469 116.016 114.554 -0.013 0.000 3.068 191 T HA 0.523 4.873 4.350 -0.000 0.000 0.364 191 T C -2.053 172.651 174.700 0.006 0.000 1.161 191 T CA -1.074 61.027 62.100 0.001 0.000 1.155 191 T CB 0.619 69.484 68.868 -0.005 0.000 1.060 191 T HN 0.526 nan 8.240 nan 0.000 0.513 192 P HA 0.453 nan 4.420 nan 0.000 0.274 192 P C -2.926 174.410 177.300 0.059 0.000 1.246 192 P CA -1.544 61.593 63.100 0.062 0.000 0.795 192 P CB -0.216 31.546 31.700 0.104 0.000 1.006 193 P HA 0.019 nan 4.420 nan 0.000 0.264 193 P C -0.375 176.839 177.300 -0.142 0.000 1.179 193 P CA 0.746 63.779 63.100 -0.112 0.000 0.763 193 P CB 0.216 31.826 31.700 -0.150 0.000 0.806 194 L N 2.426 123.441 121.223 -0.347 0.000 2.332 194 L HA 0.667 5.007 4.340 -0.000 0.000 0.269 194 L C -0.376 176.154 176.870 -0.566 0.000 1.016 194 L CA -0.602 54.115 54.840 -0.204 0.000 0.809 194 L CB 1.016 43.024 42.059 -0.085 0.000 1.280 194 L HN 0.396 nan 8.230 nan 0.000 0.447 195 W N 0.250 121.532 121.300 -0.031 0.000 3.118 195 W HA 0.684 5.344 4.660 -0.000 0.000 0.328 195 W C -1.209 175.290 176.519 -0.033 0.000 1.239 195 W CA -0.688 56.629 57.345 -0.047 0.000 1.176 195 W CB 1.587 31.014 29.460 -0.056 0.000 1.433 195 W HN 0.359 nan 8.180 nan 0.000 0.562 196 K N 0.978 121.500 120.400 0.204 0.000 2.589 196 K HA 0.394 4.714 4.320 -0.000 0.000 0.265 196 K C -1.183 175.468 176.600 0.085 0.000 0.935 196 K CA -0.924 55.428 56.287 0.110 0.000 0.850 196 K CB 1.271 33.804 32.500 0.055 0.000 1.372 196 K HN 0.346 nan 8.250 nan 0.000 0.420 197 I N 2.251 122.857 120.570 0.061 0.000 2.752 197 I HA -0.032 4.138 4.170 -0.000 0.000 0.286 197 I C 0.624 176.760 176.117 0.031 0.000 1.180 197 I CA 0.461 61.787 61.300 0.043 0.000 1.404 197 I CB 0.191 38.208 38.000 0.028 0.000 1.389 197 I HN 0.840 nan 8.210 nan 0.000 0.549 198 A N 7.899 130.736 122.820 0.029 0.000 2.444 198 A HA 0.386 4.706 4.320 -0.000 0.000 0.273 198 A C 0.412 178.004 177.584 0.014 0.000 1.136 198 A CA -0.356 51.691 52.037 0.018 0.000 0.799 198 A CB 0.133 19.142 19.000 0.016 0.000 1.081 198 A HN 0.524 nan 8.150 nan 0.000 0.509 199 V N 0.000 119.920 119.914 0.010 0.000 2.409 199 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 199 V CA 0.000 62.305 62.300 0.008 0.000 1.235 199 V CB 0.000 31.827 31.823 0.006 0.000 1.184 199 V HN 0.000 nan 8.190 nan 0.000 0.556