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 2hyi_1_D DATA FIRST_RESID 170 DATA SEQUENCE LDDDEDRKNP AYIPRKGLFF EHDLRXXXXX XXXXXXXXXX XXXXXXGRWE DATA SEQUENCE HDKFREDEQA PKSRQELIAL YGYDIRS 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 170 L HA 0.000 nan 4.340 nan 0.000 0.000 170 L C 0.000 176.883 176.870 0.022 0.000 0.000 170 L CA 0.000 54.850 54.840 0.017 0.000 0.000 170 L CB 0.000 42.066 42.059 0.012 0.000 0.000 171 D N 1.187 121.605 120.400 0.030 0.000 2.358 171 D HA 0.081 4.721 4.640 0.000 0.000 0.244 171 D C 0.887 177.216 176.300 0.048 0.000 1.163 171 D CA 0.108 54.128 54.000 0.032 0.000 0.945 171 D CB 1.139 41.957 40.800 0.029 0.000 1.152 171 D HN 0.495 nan 8.370 nan 0.000 0.451 172 D N -0.036 120.390 120.400 0.044 0.000 2.157 172 D HA -0.214 4.427 4.640 0.000 0.000 0.191 172 D C 1.304 177.662 176.300 0.098 0.000 1.004 172 D CA 1.623 55.657 54.000 0.057 0.000 0.854 172 D CB -0.182 40.644 40.800 0.044 0.000 0.936 172 D HN 0.632 nan 8.370 nan 0.000 0.446 173 D N 0.133 120.586 120.400 0.090 0.000 2.347 173 D HA -0.114 4.526 4.640 0.000 0.000 0.215 173 D C 1.101 177.523 176.300 0.204 0.000 0.976 173 D CA 0.568 54.633 54.000 0.108 0.000 0.884 173 D CB -0.417 40.403 40.800 0.033 0.000 0.915 173 D HN 0.329 nan 8.370 nan 0.000 0.526 174 E N -0.121 120.192 120.200 0.187 0.000 2.472 174 E HA 0.007 4.357 4.350 0.000 0.000 0.196 174 E C 0.037 176.753 176.600 0.194 0.000 1.033 174 E CA -0.156 56.375 56.400 0.219 0.000 0.886 174 E CB 0.454 30.214 29.700 0.101 0.000 0.944 174 E HN 0.120 nan 8.360 nan 0.000 0.492 175 D N 1.325 121.806 120.400 0.134 0.000 2.396 175 D HA 0.052 4.693 4.640 0.000 0.000 0.225 175 D C 0.808 176.970 176.300 -0.230 0.000 1.121 175 D CA -0.150 53.831 54.000 -0.032 0.000 0.853 175 D CB 0.730 41.525 40.800 -0.009 0.000 1.043 175 D HN -0.064 nan 8.370 nan 0.000 0.500 176 R N 3.069 123.231 120.500 -0.563 0.000 2.185 176 R HA -0.156 4.184 4.340 0.000 0.000 0.247 176 R C 1.145 177.190 176.300 -0.425 0.000 1.159 176 R CA 1.246 56.781 56.100 -0.942 0.000 0.988 176 R CB 0.318 30.260 30.300 -0.596 0.000 0.871 176 R HN 0.238 nan 8.270 nan 0.000 0.458 177 K N -0.015 120.255 120.400 -0.217 0.000 2.314 177 K HA 0.020 4.340 4.320 0.000 0.000 0.198 177 K C 0.481 177.054 176.600 -0.044 0.000 1.045 177 K CA 0.024 56.248 56.287 -0.104 0.000 0.988 177 K CB -0.247 32.209 32.500 -0.073 0.000 0.783 177 K HN 0.123 nan 8.250 nan 0.000 0.484 178 N N 2.329 121.015 118.700 -0.022 0.000 2.475 178 N HA 0.025 4.765 4.740 0.000 0.000 0.267 178 N C -2.085 173.470 175.510 0.075 0.000 1.169 178 N CA -1.412 51.658 53.050 0.032 0.000 0.947 178 N CB 1.512 40.031 38.487 0.052 0.000 1.061 178 N HN -0.185 nan 8.380 nan 0.000 0.466 179 P HA -0.061 nan 4.420 nan 0.000 0.221 179 P C 0.283 177.633 177.300 0.083 0.000 1.145 179 P CA 0.971 64.109 63.100 0.065 0.000 0.795 179 P CB 0.233 31.956 31.700 0.039 0.000 0.775 180 A N -2.294 120.577 122.820 0.085 0.000 2.251 180 A HA -0.024 4.296 4.320 0.000 0.000 0.209 180 A C 0.491 178.138 177.584 0.106 0.000 1.187 180 A CA -0.334 51.747 52.037 0.074 0.000 0.823 180 A CB -1.391 17.641 19.000 0.054 0.000 0.846 180 A HN 0.099 nan 8.150 nan 0.000 0.486 181 Y N 0.815 121.121 120.300 0.010 0.000 2.811 181 Y HA 0.194 4.744 4.550 -0.000 0.000 0.334 181 Y C -0.044 175.869 175.900 0.021 0.000 1.247 181 Y CA -0.173 57.934 58.100 0.013 0.000 1.526 181 Y CB 0.080 38.546 38.460 0.010 0.000 1.284 181 Y HN 0.230 nan 8.280 nan 0.000 0.586 182 I N 9.490 129.708 120.570 -0.586 0.000 2.371 182 I HA 0.250 4.420 4.170 0.000 0.000 0.282 182 I C -2.341 173.312 176.117 -0.773 0.000 1.031 182 I CA -2.136 58.871 61.300 -0.487 0.000 1.180 182 I CB 1.050 38.932 38.000 -0.197 0.000 1.336 182 I HN 0.514 nan 8.210 nan 0.000 0.467 183 P HA 0.106 nan 4.420 nan 0.000 0.261 183 P C 0.115 177.457 177.300 0.071 0.000 1.203 183 P CA 0.166 63.087 63.100 -0.298 0.000 0.767 183 P CB 0.525 32.205 31.700 -0.034 0.000 0.785 184 R N 1.471 121.929 120.500 -0.070 0.000 2.404 184 R HA 0.154 4.495 4.340 0.000 0.000 0.237 184 R C 0.215 176.250 176.300 -0.441 0.000 0.907 184 R CA 0.067 55.960 56.100 -0.346 0.000 1.063 184 R CB 0.305 30.284 30.300 -0.536 0.000 1.134 184 R HN 0.134 nan 8.270 nan 0.000 0.529 185 K N 0.717 121.034 120.400 -0.139 0.000 2.264 185 K HA 0.558 4.879 4.320 0.000 0.000 0.277 185 K C -0.529 175.958 176.600 -0.188 0.000 1.067 185 K CA 0.085 56.275 56.287 -0.161 0.000 0.900 185 K CB 1.344 33.828 32.500 -0.026 0.000 1.124 185 K HN 0.239 nan 8.250 nan 0.000 0.469 186 G N 1.733 110.314 108.800 -0.366 0.000 2.356 186 G HA2 -0.031 3.929 3.960 0.000 0.000 0.300 186 G HA3 -0.031 3.929 3.960 0.000 0.000 0.300 186 G C -0.087 174.578 174.900 -0.391 0.000 1.331 186 G CA -0.895 44.009 45.100 -0.326 0.000 0.905 186 G HN 0.434 nan 8.290 nan 0.000 0.587 187 L N 0.288 121.419 121.223 -0.154 0.000 2.291 187 L HA 0.075 4.415 4.340 0.000 0.000 0.214 187 L C 2.737 179.564 176.870 -0.071 0.000 1.120 187 L CA 1.594 56.388 54.840 -0.077 0.000 0.799 187 L CB -0.489 41.580 42.059 0.017 0.000 0.925 187 L HN 0.609 nan 8.230 nan 0.000 0.446 188 F N -1.550 118.441 119.950 0.068 0.000 2.451 188 F HA -0.074 4.453 4.527 0.000 0.000 0.299 188 F C 0.975 176.813 175.800 0.063 0.000 1.101 188 F CA -0.279 57.751 58.000 0.049 0.000 1.436 188 F CB -0.928 38.105 39.000 0.056 0.000 1.074 188 F HN -0.155 nan 8.300 nan 0.000 0.553 189 F N 2.982 122.550 119.950 -0.637 0.000 2.423 189 F HA 0.307 4.834 4.527 0.001 0.000 0.356 189 F C 0.583 176.239 175.800 -0.240 0.000 1.170 189 F CA -0.948 56.840 58.000 -0.354 0.000 1.163 189 F CB -0.043 38.686 39.000 -0.451 0.000 1.318 189 F HN 0.045 nan 8.300 nan 0.000 0.569 190 E N 3.984 123.859 120.200 -0.542 0.000 2.370 190 E HA 0.044 4.394 4.350 0.000 0.000 0.194 190 E C -0.176 176.066 176.600 -0.597 0.000 1.057 190 E CA -0.120 56.006 56.400 -0.457 0.000 1.011 190 E CB -0.024 29.479 29.700 -0.329 0.000 1.132 190 E HN 0.538 nan 8.360 nan 0.000 0.450 191 H N 0.418 119.098 119.070 -0.652 0.000 2.496 191 H HA 0.163 4.719 4.556 0.001 0.000 0.342 191 H C -0.449 174.775 175.328 -0.172 0.000 1.170 191 H CA -0.617 55.157 56.048 -0.456 0.000 1.274 191 H CB 1.234 30.605 29.762 -0.652 0.000 1.538 191 H HN 0.024 nan 8.280 nan 0.000 0.542 192 D N 1.630 122.069 120.400 0.066 0.000 2.295 192 D HA 0.141 4.781 4.640 0.000 0.000 0.248 192 D C -0.536 175.831 176.300 0.111 0.000 1.154 192 D CA -0.310 53.732 54.000 0.070 0.000 0.857 192 D CB 0.399 41.222 40.800 0.038 0.000 1.117 192 D HN 0.242 nan 8.370 nan 0.000 0.468 193 L N 5.204 126.508 121.223 0.134 0.000 2.283 193 L HA 0.381 4.722 4.340 0.000 0.000 0.281 193 L C 1.039 177.950 176.870 0.069 0.000 1.033 193 L CA -0.564 54.352 54.840 0.126 0.000 0.848 193 L CB 0.637 42.788 42.059 0.153 0.000 1.226 193 L HN 0.321 nan 8.230 nan 0.000 0.429 217 R N -0.636 119.921 120.500 0.095 0.000 2.679 217 R HA 0.110 4.450 4.340 0.000 0.000 0.268 217 R C -0.425 176.012 176.300 0.229 0.000 1.044 217 R CA -0.002 56.156 56.100 0.098 0.000 1.105 217 R CB 0.313 30.639 30.300 0.042 0.000 0.989 217 R HN 0.496 nan 8.270 nan 0.000 0.447 218 W N 1.613 122.872 121.300 -0.069 0.000 2.251 218 W HA 0.204 4.864 4.660 0.000 0.000 0.329 218 W C 0.597 177.025 176.519 -0.151 0.000 1.234 218 W CA -0.142 57.141 57.345 -0.103 0.000 1.228 218 W CB 0.390 29.775 29.460 -0.125 0.000 1.135 218 W HN 0.297 nan 8.180 nan 0.000 0.576 219 E N 0.714 120.941 120.200 0.046 0.000 2.343 219 E HA 0.155 4.505 4.350 0.000 0.000 0.270 219 E C -0.924 175.604 176.600 -0.120 0.000 0.895 219 E CA -0.988 55.386 56.400 -0.044 0.000 0.767 219 E CB 1.388 31.104 29.700 0.027 0.000 1.248 219 E HN 0.394 nan 8.360 nan 0.000 0.440 220 H N 1.144 120.260 119.070 0.077 0.000 2.820 220 H HA 0.023 4.580 4.556 0.001 0.000 0.291 220 H C 0.522 175.917 175.328 0.111 0.000 1.412 220 H CA -0.066 56.026 56.048 0.072 0.000 1.176 220 H CB -0.045 29.721 29.762 0.005 0.000 1.467 220 H HN 0.338 nan 8.280 nan 0.000 0.517 221 D N 0.048 120.529 120.400 0.136 0.000 2.378 221 D HA -0.132 4.509 4.640 0.000 0.000 0.227 221 D C 0.977 177.343 176.300 0.110 0.000 1.012 221 D CA 0.549 54.617 54.000 0.113 0.000 0.905 221 D CB 0.209 41.043 40.800 0.057 0.000 0.895 221 D HN 0.347 nan 8.370 nan 0.000 0.532 222 K N -0.560 119.921 120.400 0.135 0.000 2.358 222 K HA 0.077 4.397 4.320 0.000 0.000 0.200 222 K C -0.027 176.662 176.600 0.149 0.000 1.030 222 K CA -0.585 55.765 56.287 0.104 0.000 1.097 222 K CB 0.377 32.920 32.500 0.071 0.000 0.862 222 K HN 0.081 nan 8.250 nan 0.000 0.534 223 F N 2.738 122.721 119.950 0.054 0.000 2.472 223 F HA 0.101 4.628 4.527 0.000 0.000 0.364 223 F C -0.109 175.706 175.800 0.025 0.000 1.090 223 F CA -0.247 57.779 58.000 0.043 0.000 1.188 223 F CB 0.389 39.421 39.000 0.054 0.000 1.105 223 F HN -0.214 nan 8.300 nan 0.000 0.536 224 R N 5.634 125.730 120.500 -0.673 0.000 2.352 224 R HA 0.109 4.450 4.340 0.000 0.000 0.304 224 R C 1.025 176.837 176.300 -0.814 0.000 1.104 224 R CA -0.426 55.350 56.100 -0.539 0.000 0.991 224 R CB 1.088 31.230 30.300 -0.263 0.000 1.140 224 R HN 0.799 nan 8.270 nan 0.000 0.540 225 E N 1.751 121.440 120.200 -0.852 0.000 2.114 225 E HA -0.282 4.069 4.350 0.000 0.000 0.199 225 E C 0.578 177.010 176.600 -0.280 0.000 1.008 225 E CA 1.804 57.873 56.400 -0.551 0.000 0.810 225 E CB 0.317 29.928 29.700 -0.149 0.000 0.739 225 E HN 0.505 nan 8.360 nan 0.000 0.456 226 D N 0.254 120.528 120.400 -0.209 0.000 2.104 226 D HA -0.171 4.469 4.640 0.000 0.000 0.194 226 D C 1.421 177.650 176.300 -0.118 0.000 0.994 226 D CA 1.217 55.143 54.000 -0.124 0.000 0.830 226 D CB -0.269 40.474 40.800 -0.095 0.000 0.959 226 D HN 0.333 nan 8.370 nan 0.000 0.452 227 E N -0.085 120.024 120.200 -0.150 0.000 2.502 227 E HA -0.018 4.332 4.350 0.000 0.000 0.194 227 E C 1.133 177.672 176.600 -0.102 0.000 1.062 227 E CA 0.140 56.474 56.400 -0.110 0.000 0.867 227 E CB 0.269 29.908 29.700 -0.102 0.000 0.888 227 E HN 0.152 nan 8.360 nan 0.000 0.510 228 Q N -0.353 119.362 119.800 -0.142 0.000 2.220 228 Q HA 0.238 4.578 4.340 0.000 0.000 0.205 228 Q C 0.094 176.094 176.000 -0.001 0.000 0.865 228 Q CA -0.095 55.671 55.803 -0.061 0.000 0.960 228 Q CB 0.967 29.669 28.738 -0.060 0.000 1.097 228 Q HN 0.117 nan 8.270 nan 0.000 0.493 229 A N 2.573 125.381 122.820 -0.020 0.000 2.272 229 A HA 0.543 4.864 4.320 0.000 0.000 0.275 229 A C -1.879 175.710 177.584 0.008 0.000 1.096 229 A CA -0.951 51.087 52.037 0.002 0.000 0.822 229 A CB -0.340 18.655 19.000 -0.008 0.000 1.088 229 A HN 0.013 nan 8.150 nan 0.000 0.495 230 P HA 0.188 nan 4.420 nan 0.000 0.272 230 P C -0.826 176.481 177.300 0.011 0.000 1.230 230 P CA -0.320 62.790 63.100 0.015 0.000 0.788 230 P CB 0.416 32.126 31.700 0.018 0.000 0.949 231 K N 0.803 121.212 120.400 0.015 0.000 2.485 231 K HA 0.122 4.442 4.320 0.000 0.000 0.277 231 K C 0.974 177.582 176.600 0.013 0.000 0.990 231 K CA 0.024 56.319 56.287 0.013 0.000 0.994 231 K CB 0.089 32.603 32.500 0.023 0.000 0.906 231 K HN 0.559 nan 8.250 nan 0.000 0.488 232 S N 1.877 117.581 115.700 0.006 0.000 2.584 232 S HA 0.024 4.494 4.470 0.000 0.000 0.270 232 S C 1.195 175.803 174.600 0.013 0.000 1.346 232 S CA -0.503 57.701 58.200 0.007 0.000 1.018 232 S CB 1.356 64.556 63.200 0.001 0.000 0.899 232 S HN 0.771 nan 8.310 nan 0.000 0.542 233 R N 0.526 121.036 120.500 0.017 0.000 2.105 233 R HA -0.190 4.150 4.340 0.000 0.000 0.239 233 R C 2.337 178.649 176.300 0.020 0.000 1.135 233 R CA 1.890 58.004 56.100 0.024 0.000 0.967 233 R CB -0.542 29.773 30.300 0.026 0.000 0.861 233 R HN 0.826 nan 8.270 nan 0.000 0.442 234 Q N 0.995 120.802 119.800 0.011 0.000 2.030 234 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 234 Q C 1.786 177.782 176.000 -0.007 0.000 0.986 234 Q CA 2.394 58.200 55.803 0.004 0.000 0.843 234 Q CB -0.218 28.520 28.738 -0.000 0.000 0.904 234 Q HN 0.458 nan 8.270 nan 0.000 0.420 235 E N -0.732 119.462 120.200 -0.011 0.000 2.118 235 E HA -0.196 4.154 4.350 0.000 0.000 0.195 235 E C 1.911 178.487 176.600 -0.040 0.000 0.992 235 E CA 1.300 57.684 56.400 -0.028 0.000 0.804 235 E CB -0.145 29.543 29.700 -0.020 0.000 0.741 235 E HN 0.429 nan 8.360 nan 0.000 0.458 236 L N 0.312 121.537 121.223 0.002 0.000 2.056 236 L HA -0.161 4.179 4.340 0.000 0.000 0.207 236 L C 2.497 179.376 176.870 0.014 0.000 1.078 236 L CA 0.791 55.662 54.840 0.051 0.000 0.749 236 L CB -0.388 41.730 42.059 0.099 0.000 0.901 236 L HN 0.214 nan 8.230 nan 0.000 0.433 237 I N 0.351 120.928 120.570 0.011 0.000 2.163 237 I HA -0.295 3.876 4.170 0.000 0.000 0.243 237 I C 2.828 178.932 176.117 -0.021 0.000 1.085 237 I CA 1.277 62.587 61.300 0.018 0.000 1.347 237 I CB -0.533 37.489 38.000 0.036 0.000 1.044 237 I HN 0.198 nan 8.210 nan 0.000 0.408 238 A N 0.343 123.136 122.820 -0.046 0.000 2.024 238 A HA -0.203 4.117 4.320 0.000 0.000 0.220 238 A C 2.201 179.707 177.584 -0.131 0.000 1.164 238 A CA 1.693 53.690 52.037 -0.067 0.000 0.643 238 A CB -0.519 18.444 19.000 -0.062 0.000 0.806 238 A HN 0.432 nan 8.150 nan 0.000 0.451 239 L N -3.057 118.024 121.223 -0.237 0.000 2.316 239 L HA 0.230 4.570 4.340 0.000 0.000 0.207 239 L C 1.608 178.141 176.870 -0.563 0.000 1.070 239 L CA 1.518 56.082 54.840 -0.460 0.000 0.820 239 L CB -0.255 41.378 42.059 -0.711 0.000 0.992 239 L HN 0.370 nan 8.230 nan 0.000 0.466 240 Y N -0.861 119.364 120.300 -0.125 0.000 2.430 240 Y HA 0.538 5.088 4.550 0.000 0.000 0.248 240 Y C 1.847 177.679 175.900 -0.113 0.000 1.108 240 Y CA 0.002 57.989 58.100 -0.189 0.000 1.264 240 Y CB 0.358 38.568 38.460 -0.417 0.000 1.172 240 Y HN 0.152 nan 8.280 nan 0.000 0.520 241 G N -0.286 108.559 108.800 0.075 0.000 2.213 241 G HA2 -0.268 3.693 3.960 0.000 0.000 0.236 241 G HA3 -0.268 3.693 3.960 0.000 0.000 0.236 241 G C -0.165 174.919 174.900 0.307 0.000 0.991 241 G CA 0.167 45.379 45.100 0.188 0.000 0.629 241 G HN 0.508 nan 8.290 nan 0.000 0.517 242 Y N -2.219 118.144 120.300 0.105 0.000 2.741 242 Y HA 0.659 5.209 4.550 0.001 0.000 0.339 242 Y C -1.030 174.925 175.900 0.091 0.000 1.226 242 Y CA -1.140 57.005 58.100 0.075 0.000 1.072 242 Y CB 0.473 38.963 38.460 0.049 0.000 1.331 242 Y HN -0.023 nan 8.280 nan 0.000 0.453 243 D N 2.853 123.363 120.400 0.182 0.000 2.455 243 D HA 0.101 4.741 4.640 0.000 0.000 0.234 243 D C 1.422 177.767 176.300 0.075 0.000 1.224 243 D CA 0.147 54.196 54.000 0.081 0.000 0.999 243 D CB 0.318 41.175 40.800 0.095 0.000 1.072 243 D HN 0.726 nan 8.370 nan 0.000 0.514 244 I N 0.958 121.419 120.570 -0.181 0.000 2.315 244 I HA -0.287 3.884 4.170 0.000 0.000 0.251 244 I C 1.770 177.876 176.117 -0.018 0.000 1.125 244 I CA 0.876 62.061 61.300 -0.193 0.000 1.392 244 I CB -0.245 37.450 38.000 -0.508 0.000 1.065 244 I HN 0.076 nan 8.210 nan 0.000 0.424 245 R N 1.429 121.916 120.500 -0.021 0.000 2.293 245 R HA 0.058 4.398 4.340 0.000 0.000 0.219 245 R C 0.899 177.219 176.300 0.033 0.000 1.091 245 R CA 0.538 56.639 56.100 0.001 0.000 1.004 245 R CB -0.297 30.005 30.300 0.002 0.000 0.865 245 R HN 0.481 nan 8.270 nan 0.000 0.469 246 S N 0.000 115.742 115.700 0.070 0.000 0.000 246 S HA 0.000 4.470 4.470 0.000 0.000 0.000 246 S CA 0.000 58.244 58.200 0.073 0.000 0.000 246 S CB 0.000 63.258 63.200 0.096 0.000 0.000 246 S HN 0.000 nan 8.310 nan 0.000 0.000