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 3kpe_1_A DATA FIRST_RESID 159 DATA SEQUENCE HLEGEVNKIK SALLSTNKAV VSLSNGVSVL TSKVLDLKNY IDKQLLPIV 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 159 H HA 0.000 nan 4.556 nan 0.000 0.296 159 H C 0.000 175.328 175.328 -0.000 0.000 0.993 159 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 159 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 160 L N 1.914 123.137 121.223 -0.000 0.000 2.083 160 L HA 0.026 4.366 4.340 0.001 0.000 0.209 160 L C 2.294 179.164 176.870 -0.000 0.000 1.083 160 L CA 3.138 57.978 54.840 -0.000 0.000 0.752 160 L CB -0.383 41.675 42.059 -0.000 0.000 0.899 160 L HN 0.732 nan 8.230 nan 0.000 0.433 161 E N -1.023 119.177 120.200 -0.000 0.000 2.153 161 E HA -0.163 4.188 4.350 0.001 0.000 0.194 161 E C 2.118 178.718 176.600 -0.000 0.000 0.988 161 E CA 1.081 57.481 56.400 -0.000 0.000 0.811 161 E CB -0.449 29.251 29.700 -0.000 0.000 0.746 161 E HN 0.572 nan 8.360 nan 0.000 0.466 162 G N 0.804 109.604 108.800 -0.000 0.000 2.421 162 G HA2 -0.274 3.687 3.960 0.001 0.000 0.216 162 G HA3 -0.274 3.687 3.960 0.001 0.000 0.216 162 G C 1.395 176.295 174.900 -0.000 0.000 1.171 162 G CA 0.836 45.936 45.100 -0.000 0.000 0.775 162 G HN 0.200 nan 8.290 nan 0.000 0.543 163 E N 0.543 120.743 120.200 -0.000 0.000 2.051 163 E HA -0.088 4.263 4.350 0.001 0.000 0.192 163 E C 2.883 179.483 176.600 -0.000 0.000 0.991 163 E CA 0.761 57.161 56.400 -0.000 0.000 0.799 163 E CB -1.027 28.673 29.700 -0.000 0.000 0.748 163 E HN 0.277 nan 8.360 nan 0.000 0.449 164 V N 2.532 122.446 119.914 -0.000 0.000 2.392 164 V HA -0.267 3.853 4.120 0.001 0.000 0.249 164 V C 2.236 178.330 176.094 -0.000 0.000 1.059 164 V CA 1.773 64.073 62.300 -0.000 0.000 1.051 164 V CB -0.566 31.257 31.823 -0.000 0.000 0.658 164 V HN 0.323 nan 8.190 nan 0.000 0.455 165 N N -0.205 118.495 118.700 -0.000 0.000 2.188 165 N HA -0.162 4.579 4.740 0.001 0.000 0.184 165 N C 1.924 177.434 175.510 -0.000 0.000 1.018 165 N CA 1.189 54.239 53.050 -0.000 0.000 0.858 165 N CB 0.005 38.492 38.487 -0.000 0.000 0.989 165 N HN 0.523 nan 8.380 nan 0.000 0.426 166 K N 0.662 121.062 120.400 -0.000 0.000 2.057 166 K HA -0.057 4.263 4.320 0.001 0.000 0.207 166 K C 2.082 178.682 176.600 -0.000 0.000 1.049 166 K CA 0.879 57.166 56.287 -0.000 0.000 0.931 166 K CB -0.019 32.481 32.500 -0.000 0.000 0.714 166 K HN 0.189 nan 8.250 nan 0.000 0.440 167 I N 1.276 121.845 120.570 -0.000 0.000 2.252 167 I HA -0.289 3.882 4.170 0.001 0.000 0.245 167 I C 2.542 178.659 176.117 -0.000 0.000 1.102 167 I CA 1.132 62.432 61.300 -0.000 0.000 1.385 167 I CB -0.205 37.795 38.000 -0.000 0.000 1.064 167 I HN 0.168 nan 8.210 nan 0.000 0.414 168 K N 1.008 121.408 120.400 -0.000 0.000 2.026 168 K HA -0.178 4.142 4.320 0.001 0.000 0.208 168 K C 2.229 178.829 176.600 -0.000 0.000 1.048 168 K CA 1.985 58.271 56.287 -0.000 0.000 0.929 168 K CB -0.062 32.438 32.500 -0.000 0.000 0.713 168 K HN 0.120 nan 8.250 nan 0.000 0.439 169 S N 0.625 116.325 115.700 -0.001 0.000 2.368 169 S HA -0.136 4.334 4.470 0.001 0.000 0.225 169 S C 2.046 176.646 174.600 -0.001 0.000 1.030 169 S CA 1.167 59.367 58.200 -0.001 0.000 0.999 169 S CB -0.339 62.861 63.200 -0.001 0.000 0.844 169 S HN 0.556 nan 8.310 nan 0.000 0.459 170 A N 1.314 124.134 122.820 -0.001 0.000 1.877 170 A HA -0.069 4.252 4.320 0.001 0.000 0.216 170 A C 2.113 179.697 177.584 -0.001 0.000 1.186 170 A CA 1.438 53.475 52.037 -0.001 0.000 0.620 170 A CB -0.743 18.256 19.000 -0.001 0.000 0.822 170 A HN 0.419 nan 8.150 nan 0.000 0.443 171 L N -0.247 120.975 121.223 -0.001 0.000 2.093 171 L HA -0.044 4.296 4.340 0.001 0.000 0.208 171 L C 2.240 179.110 176.870 -0.001 0.000 1.085 171 L CA 1.455 56.295 54.840 -0.001 0.000 0.755 171 L CB -0.594 41.465 42.059 -0.001 0.000 0.904 171 L HN 0.404 nan 8.230 nan 0.000 0.435 172 L N -1.419 119.804 121.223 -0.001 0.000 2.079 172 L HA -0.224 4.116 4.340 0.001 0.000 0.210 172 L C 2.676 179.545 176.870 -0.001 0.000 1.081 172 L CA 1.526 56.366 54.840 -0.001 0.000 0.752 172 L CB -0.777 41.282 42.059 -0.001 0.000 0.896 172 L HN 0.309 nan 8.230 nan 0.000 0.433 173 S N -0.968 114.732 115.700 -0.001 0.000 2.355 173 S HA -0.174 4.296 4.470 0.001 0.000 0.222 173 S C 2.008 176.608 174.600 -0.001 0.000 1.031 173 S CA 1.852 60.051 58.200 -0.001 0.000 0.993 173 S CB -0.171 63.029 63.200 -0.001 0.000 0.859 173 S HN 0.426 nan 8.310 nan 0.000 0.453 174 T N 2.725 117.279 114.554 -0.001 0.000 2.720 174 T HA -0.090 4.261 4.350 0.001 0.000 0.268 174 T C 1.687 176.386 174.700 -0.001 0.000 1.037 174 T CA 1.542 63.641 62.100 -0.001 0.000 1.144 174 T CB -0.552 68.316 68.868 -0.001 0.000 0.864 174 T HN 0.388 nan 8.240 nan 0.000 0.444 175 N N 1.021 119.720 118.700 -0.001 0.000 2.120 175 N HA -0.018 4.722 4.740 0.001 0.000 0.188 175 N C 1.830 177.339 175.510 -0.001 0.000 1.024 175 N CA 0.969 54.019 53.050 -0.001 0.000 0.852 175 N CB -0.189 38.297 38.487 -0.001 0.000 1.003 175 N HN 0.449 nan 8.380 nan 0.000 0.424 176 K N 0.691 121.091 120.400 -0.001 0.000 2.097 176 K HA 0.005 4.325 4.320 0.001 0.000 0.206 176 K C 2.025 178.624 176.600 -0.001 0.000 1.049 176 K CA 1.140 57.426 56.287 -0.001 0.000 0.933 176 K CB -0.129 32.370 32.500 -0.001 0.000 0.717 176 K HN 0.132 nan 8.250 nan 0.000 0.442 177 A N 1.046 123.865 122.820 -0.001 0.000 1.908 177 A HA -0.142 4.179 4.320 0.001 0.000 0.218 177 A C 2.371 179.954 177.584 -0.002 0.000 1.181 177 A CA 1.567 53.603 52.037 -0.001 0.000 0.627 177 A CB -0.647 18.352 19.000 -0.001 0.000 0.818 177 A HN 0.082 nan 8.150 nan 0.000 0.445 178 V N -0.468 119.445 119.914 -0.001 0.000 2.453 178 V HA -0.187 3.933 4.120 0.001 0.000 0.247 178 V C 2.556 178.649 176.094 -0.001 0.000 1.048 178 V CA 1.727 64.027 62.300 -0.001 0.000 1.049 178 V CB -0.650 31.172 31.823 -0.001 0.000 0.672 178 V HN 0.369 nan 8.190 nan 0.000 0.457 179 V N -0.352 119.561 119.914 -0.001 0.000 2.295 179 V HA -0.277 3.844 4.120 0.001 0.000 0.246 179 V C 2.665 178.758 176.094 -0.002 0.000 1.049 179 V CA 2.422 64.721 62.300 -0.001 0.000 1.024 179 V CB -0.780 31.042 31.823 -0.001 0.000 0.648 179 V HN 0.605 nan 8.190 nan 0.000 0.447 180 S N -0.297 115.402 115.700 -0.002 0.000 2.359 180 S HA -0.215 4.255 4.470 0.001 0.000 0.224 180 S C 1.950 176.548 174.600 -0.003 0.000 1.035 180 S CA 2.100 60.299 58.200 -0.002 0.000 1.018 180 S CB -0.379 62.820 63.200 -0.002 0.000 0.876 180 S HN 0.407 nan 8.310 nan 0.000 0.448 181 L N 1.522 122.743 121.223 -0.002 0.000 2.046 181 L HA 0.012 4.352 4.340 0.001 0.000 0.208 181 L C 2.428 179.296 176.870 -0.002 0.000 1.077 181 L CA 2.049 56.887 54.840 -0.002 0.000 0.747 181 L CB -1.039 41.019 42.059 -0.002 0.000 0.896 181 L HN 0.250 nan 8.230 nan 0.000 0.432 182 S N 0.066 115.765 115.700 -0.002 0.000 2.370 182 S HA -0.161 4.309 4.470 0.001 0.000 0.226 182 S C 1.722 176.321 174.600 -0.002 0.000 1.033 182 S CA 1.410 59.609 58.200 -0.002 0.000 1.011 182 S CB -0.534 62.665 63.200 -0.002 0.000 0.852 182 S HN 0.545 nan 8.310 nan 0.000 0.457 183 N N 1.440 120.138 118.700 -0.003 0.000 2.188 183 N HA -0.037 4.703 4.740 0.001 0.000 0.184 183 N C 1.912 177.419 175.510 -0.004 0.000 1.018 183 N CA 1.238 54.286 53.050 -0.003 0.000 0.858 183 N CB -0.989 37.496 38.487 -0.003 0.000 0.989 183 N HN 0.475 nan 8.380 nan 0.000 0.426 184 G N 0.858 109.655 108.800 -0.004 0.000 2.418 184 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 184 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 184 G C 1.674 176.571 174.900 -0.005 0.000 1.158 184 G CA 0.810 45.907 45.100 -0.005 0.000 0.771 184 G HN 0.202 nan 8.290 nan 0.000 0.545 185 V N 1.105 121.016 119.914 -0.004 0.000 2.407 185 V HA -0.188 3.932 4.120 0.001 0.000 0.248 185 V C 3.102 179.194 176.094 -0.004 0.000 1.055 185 V CA 2.121 64.419 62.300 -0.004 0.000 1.049 185 V CB -0.507 31.314 31.823 -0.003 0.000 0.662 185 V HN 0.353 nan 8.190 nan 0.000 0.455 186 S N -0.022 115.676 115.700 -0.003 0.000 2.359 186 S HA -0.184 4.286 4.470 0.001 0.000 0.224 186 S C 2.035 176.632 174.600 -0.004 0.000 1.035 186 S CA 1.666 59.864 58.200 -0.003 0.000 1.018 186 S CB -0.284 62.914 63.200 -0.003 0.000 0.876 186 S HN 0.399 nan 8.310 nan 0.000 0.448 187 V N 1.749 121.659 119.914 -0.006 0.000 2.295 187 V HA -0.133 3.987 4.120 0.001 0.000 0.246 187 V C 2.257 178.345 176.094 -0.009 0.000 1.049 187 V CA 1.543 63.838 62.300 -0.008 0.000 1.024 187 V CB -0.665 31.153 31.823 -0.008 0.000 0.648 187 V HN 0.345 nan 8.190 nan 0.000 0.447 188 L N 0.054 121.271 121.223 -0.008 0.000 2.042 188 L HA -0.171 4.170 4.340 0.001 0.000 0.210 188 L C 2.490 179.355 176.870 -0.008 0.000 1.076 188 L CA 2.505 57.339 54.840 -0.009 0.000 0.749 188 L CB -0.986 41.068 42.059 -0.008 0.000 0.893 188 L HN 0.354 nan 8.230 nan 0.000 0.432 189 T N -1.486 113.065 114.554 -0.005 0.000 2.684 189 T HA -0.226 4.124 4.350 0.001 0.000 0.267 189 T C 2.089 176.787 174.700 -0.004 0.000 1.036 189 T CA 1.662 63.760 62.100 -0.003 0.000 1.148 189 T CB -0.458 68.409 68.868 -0.002 0.000 0.863 189 T HN 0.475 nan 8.240 nan 0.000 0.436 190 S N 0.468 116.165 115.700 -0.005 0.000 2.370 190 S HA -0.149 4.322 4.470 0.001 0.000 0.226 190 S C 2.051 176.646 174.600 -0.009 0.000 1.033 190 S CA 1.083 59.280 58.200 -0.005 0.000 1.011 190 S CB -0.178 63.018 63.200 -0.006 0.000 0.852 190 S HN 0.233 nan 8.310 nan 0.000 0.457 191 K N 0.941 121.332 120.400 -0.014 0.000 2.097 191 K HA 0.091 4.412 4.320 0.001 0.000 0.205 191 K C 2.118 178.706 176.600 -0.020 0.000 1.050 191 K CA 0.835 57.108 56.287 -0.023 0.000 0.938 191 K CB -1.113 31.370 32.500 -0.029 0.000 0.718 191 K HN 0.352 nan 8.250 nan 0.000 0.442 192 V N 1.589 121.497 119.914 -0.011 0.000 2.358 192 V HA -0.205 3.915 4.120 0.001 0.000 0.246 192 V C 2.339 178.435 176.094 0.004 0.000 1.047 192 V CA 1.225 63.523 62.300 -0.004 0.000 1.035 192 V CB -0.456 31.366 31.823 -0.001 0.000 0.658 192 V HN 0.131 nan 8.190 nan 0.000 0.452 193 L N 0.412 121.638 121.223 0.005 0.000 2.083 193 L HA -0.170 4.170 4.340 0.001 0.000 0.209 193 L C 2.041 178.922 176.870 0.018 0.000 1.083 193 L CA 2.041 56.888 54.840 0.012 0.000 0.752 193 L CB -0.890 41.174 42.059 0.009 0.000 0.899 193 L HN 0.294 nan 8.230 nan 0.000 0.433 194 D N -0.679 119.726 120.400 0.009 0.000 2.117 194 D HA -0.194 4.446 4.640 0.001 0.000 0.197 194 D C 2.163 178.481 176.300 0.029 0.000 0.987 194 D CA 1.361 55.368 54.000 0.012 0.000 0.829 194 D CB -0.224 40.564 40.800 -0.019 0.000 0.961 194 D HN 0.288 nan 8.370 nan 0.000 0.460 195 L N 1.174 122.402 121.223 0.008 0.000 2.046 195 L HA -0.121 4.219 4.340 0.001 0.000 0.208 195 L C 2.033 178.961 176.870 0.097 0.000 1.077 195 L CA 1.681 56.539 54.840 0.030 0.000 0.747 195 L CB -0.475 41.583 42.059 -0.002 0.000 0.896 195 L HN -0.132 nan 8.230 nan 0.000 0.432 196 K N -0.453 119.984 120.400 0.062 0.000 2.026 196 K HA -0.199 4.121 4.320 0.001 0.000 0.208 196 K C 1.848 178.491 176.600 0.070 0.000 1.048 196 K CA 1.648 57.970 56.287 0.058 0.000 0.929 196 K CB -0.228 32.293 32.500 0.035 0.000 0.713 196 K HN 0.410 nan 8.250 nan 0.000 0.439 197 N N 0.253 118.998 118.700 0.074 0.000 2.166 197 N HA -0.178 4.562 4.740 0.001 0.000 0.186 197 N C 1.737 177.315 175.510 0.114 0.000 1.019 197 N CA 1.000 54.095 53.050 0.074 0.000 0.856 197 N CB -0.563 37.961 38.487 0.061 0.000 0.993 197 N HN 0.282 nan 8.380 nan 0.000 0.426 198 Y N 1.670 121.970 120.300 -0.000 0.000 2.128 198 Y HA -0.118 4.432 4.550 -0.000 0.000 0.284 198 Y C 2.209 178.109 175.900 -0.000 0.000 1.154 198 Y CA 1.381 59.481 58.100 -0.000 0.000 1.149 198 Y CB -0.414 38.046 38.460 -0.000 0.000 0.976 198 Y HN -0.042 nan 8.280 nan 0.000 0.505 199 I N 0.085 120.733 120.570 0.130 0.000 2.163 199 I HA -0.338 3.832 4.170 0.001 0.000 0.243 199 I C 1.918 178.017 176.117 -0.030 0.000 1.085 199 I CA 1.865 63.176 61.300 0.019 0.000 1.347 199 I CB -0.429 37.608 38.000 0.062 0.000 1.044 199 I HN 0.186 nan 8.210 nan 0.000 0.408 200 D N 0.569 120.968 120.400 -0.001 0.000 2.183 200 D HA -0.107 4.533 4.640 0.001 0.000 0.203 200 D C 2.020 178.302 176.300 -0.030 0.000 0.969 200 D CA 1.207 55.200 54.000 -0.012 0.000 0.842 200 D CB 0.035 40.837 40.800 0.004 0.000 0.957 200 D HN 0.353 nan 8.370 nan 0.000 0.484 201 K N -0.689 119.689 120.400 -0.036 0.000 2.367 201 K HA 0.179 4.500 4.320 0.001 0.000 0.195 201 K C 1.692 178.241 176.600 -0.084 0.000 1.060 201 K CA 0.096 56.358 56.287 -0.041 0.000 1.022 201 K CB 0.842 33.337 32.500 -0.010 0.000 0.894 201 K HN -0.080 nan 8.250 nan 0.000 0.540 202 Q N -0.040 119.657 119.800 -0.172 0.000 2.462 202 Q HA 0.178 4.519 4.340 0.001 0.000 0.224 202 Q C 1.930 177.772 176.000 -0.263 0.000 0.911 202 Q CA 0.383 56.025 55.803 -0.268 0.000 0.925 202 Q CB 0.504 28.923 28.738 -0.532 0.000 1.063 202 Q HN 0.156 nan 8.270 nan 0.000 0.572 203 L N 0.567 121.625 121.223 -0.276 0.000 2.071 203 L HA 0.018 4.358 4.340 0.001 0.000 0.201 203 L C 2.429 179.237 176.870 -0.103 0.000 1.076 203 L CA 1.049 55.777 54.840 -0.187 0.000 0.755 203 L CB -0.930 41.038 42.059 -0.152 0.000 0.915 203 L HN 0.204 nan 8.230 nan 0.000 0.445 204 L N -0.048 121.127 121.223 -0.080 0.000 2.083 204 L HA -0.168 4.172 4.340 0.001 0.000 0.209 204 L C -0.177 176.665 176.870 -0.045 0.000 1.083 204 L CA 1.307 56.118 54.840 -0.049 0.000 0.752 204 L CB -1.476 40.563 42.059 -0.034 0.000 0.899 204 L HN 0.237 nan 8.230 nan 0.000 0.433 205 P HA -0.143 nan 4.420 nan 0.000 0.223 205 P C 1.518 178.794 177.300 -0.040 0.000 1.151 205 P CA 1.228 64.303 63.100 -0.042 0.000 0.787 205 P CB -0.056 31.618 31.700 -0.043 0.000 0.788 206 I N -5.771 114.769 120.570 -0.051 0.000 3.860 206 I HA 0.237 4.408 4.170 0.001 0.000 0.319 206 I C 0.985 177.082 176.117 -0.035 0.000 1.279 206 I CA -0.195 61.079 61.300 -0.042 0.000 1.220 206 I CB -0.670 37.300 38.000 -0.050 0.000 1.027 206 I HN -0.281 nan 8.210 nan 0.000 0.428 207 V N 0.000 119.893 119.914 -0.036 0.000 2.409 207 V HA 0.000 4.120 4.120 0.001 0.000 0.244 207 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 207 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556