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 1mhw_1_D DATA FIRST_RESID 180 DATA SEQUENCE NKYWLVKNSW GEEWGMGGYV KMAKDRRNHC GIASAASYPT V 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 180 N HA 0.000 nan 4.740 nan 0.000 0.220 180 N C 0.000 175.496 175.510 -0.024 0.000 1.280 180 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 180 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 181 K N 0.939 121.283 120.400 -0.094 0.000 2.130 181 K HA 0.476 4.796 4.320 0.000 0.000 0.268 181 K C -1.006 175.481 176.600 -0.188 0.000 0.983 181 K CA -0.509 55.628 56.287 -0.250 0.000 0.893 181 K CB 1.261 33.585 32.500 -0.293 0.000 1.066 181 K HN 0.242 nan 8.250 nan 0.000 0.450 182 Y N -1.777 118.392 120.300 -0.218 0.000 2.597 182 Y HA 0.511 5.061 4.550 0.000 0.000 0.340 182 Y C -1.670 174.089 175.900 -0.234 0.000 1.097 182 Y CA -1.775 56.224 58.100 -0.168 0.000 1.037 182 Y CB 0.592 39.033 38.460 -0.030 0.000 1.305 182 Y HN 0.505 nan 8.280 nan 0.000 0.463 183 W N 2.531 124.003 121.300 0.287 0.000 2.417 183 W HA 0.671 5.331 4.660 -0.000 0.000 0.317 183 W C -0.914 175.788 176.519 0.306 0.000 1.121 183 W CA -0.790 56.683 57.345 0.213 0.000 1.208 183 W CB 1.549 31.091 29.460 0.136 0.000 1.253 183 W HN 0.390 nan 8.180 nan 0.000 0.533 184 L N 4.453 125.984 121.223 0.513 0.000 2.283 184 L HA 0.322 4.662 4.340 0.000 0.000 0.287 184 L C -0.289 176.800 176.870 0.365 0.000 1.073 184 L CA -0.556 54.521 54.840 0.395 0.000 0.822 184 L CB -0.001 42.241 42.059 0.306 0.000 1.186 184 L HN 0.124 nan 8.230 nan 0.000 0.436 185 V N 4.374 124.493 119.914 0.340 0.000 2.417 185 V HA 0.270 4.390 4.120 0.000 0.000 0.291 185 V C 0.132 176.298 176.094 0.120 0.000 1.024 185 V CA -0.842 61.587 62.300 0.215 0.000 0.861 185 V CB 1.923 33.829 31.823 0.139 0.000 0.985 185 V HN 0.583 nan 8.190 nan 0.000 0.436 186 K N 4.095 124.453 120.400 -0.071 0.000 2.248 186 K HA 0.324 4.644 4.320 0.000 0.000 0.281 186 K C -0.243 176.137 176.600 -0.367 0.000 1.054 186 K CA -0.368 55.605 56.287 -0.524 0.000 0.903 186 K CB 0.648 32.917 32.500 -0.384 0.000 1.077 186 K HN 0.708 nan 8.250 nan 0.000 0.474 187 N N 0.840 119.298 118.700 -0.404 0.000 2.478 187 N HA 0.183 4.923 4.740 0.000 0.000 0.275 187 N C -0.691 174.600 175.510 -0.366 0.000 1.221 187 N CA -0.500 52.264 53.050 -0.477 0.000 0.979 187 N CB 1.379 39.424 38.487 -0.737 0.000 1.202 187 N HN 0.508 nan 8.380 nan 0.000 0.564 188 S N -0.216 115.256 115.700 -0.380 0.000 2.592 188 S HA 0.285 4.755 4.470 0.000 0.000 0.243 188 S C -0.638 174.056 174.600 0.155 0.000 1.160 188 S CA -0.675 57.463 58.200 -0.104 0.000 1.145 188 S CB -0.548 62.617 63.200 -0.058 0.000 0.909 188 S HN 0.535 nan 8.310 nan 0.000 0.487 189 W N 2.065 123.258 121.300 -0.179 0.000 2.693 189 W HA 0.624 5.284 4.660 -0.000 0.000 0.415 189 W C 1.055 177.569 176.519 -0.009 0.000 0.932 189 W CA -0.647 56.609 57.345 -0.147 0.000 2.200 189 W CB -0.361 28.900 29.460 -0.331 0.000 1.188 189 W HN 0.747 nan 8.180 nan 0.000 0.665 190 G N 0.860 109.778 108.800 0.197 0.000 2.781 190 G HA2 -0.276 3.684 3.960 0.000 0.000 0.683 190 G HA3 -0.276 3.684 3.960 0.000 0.000 0.683 190 G C 0.632 175.652 174.900 0.199 0.000 1.390 190 G CA -0.289 44.908 45.100 0.162 0.000 0.850 190 G HN 0.249 nan 8.290 nan 0.000 0.557 191 E N 0.105 120.399 120.200 0.156 0.000 2.347 191 E HA -0.060 4.290 4.350 0.000 0.000 0.196 191 E C 2.001 178.700 176.600 0.166 0.000 1.008 191 E CA 0.945 57.441 56.400 0.160 0.000 0.852 191 E CB 0.069 29.841 29.700 0.119 0.000 0.783 191 E HN 0.537 nan 8.360 nan 0.000 0.505 192 E N 0.153 120.457 120.200 0.172 0.000 2.150 192 E HA -0.144 4.206 4.350 0.000 0.000 0.193 192 E C 0.404 177.120 176.600 0.192 0.000 0.985 192 E CA 0.492 56.983 56.400 0.151 0.000 0.814 192 E CB -0.240 29.542 29.700 0.138 0.000 0.752 192 E HN 0.258 nan 8.360 nan 0.000 0.466 193 W N 1.794 123.158 121.300 0.107 0.000 2.218 193 W HA 0.344 5.004 4.660 0.000 0.000 0.326 193 W C 1.277 177.851 176.519 0.092 0.000 1.276 193 W CA 1.201 58.626 57.345 0.135 0.000 1.210 193 W CB 0.432 30.040 29.460 0.246 0.000 1.143 193 W HN 0.317 nan 8.180 nan 0.000 0.563 194 G N 4.707 112.907 108.800 -1.000 0.000 2.614 194 G HA2 -0.356 3.604 3.960 0.000 0.000 0.303 194 G HA3 -0.356 3.604 3.960 0.000 0.000 0.303 194 G C -0.089 174.602 174.900 -0.349 0.000 1.270 194 G CA 0.638 45.166 45.100 -0.954 0.000 0.988 194 G HN 0.689 nan 8.290 nan 0.000 0.551 195 M N 2.144 121.609 119.600 -0.225 0.000 2.923 195 M HA 0.428 4.908 4.480 0.000 0.000 0.311 195 M C 1.344 177.690 176.300 0.077 0.000 1.376 195 M CA 0.954 56.217 55.300 -0.063 0.000 1.468 195 M CB 0.226 32.790 32.600 -0.061 0.000 1.151 195 M HN 1.986 nan 8.290 nan 0.000 0.517 196 G N 1.142 109.988 108.800 0.076 0.000 2.225 196 G HA2 -0.212 3.748 3.960 0.000 0.000 0.267 196 G HA3 -0.212 3.748 3.960 0.000 0.000 0.267 196 G C 0.773 175.825 174.900 0.253 0.000 1.024 196 G CA 0.474 45.665 45.100 0.151 0.000 0.784 196 G HN 1.151 nan 8.290 nan 0.000 0.507 197 G N -2.892 106.055 108.800 0.246 0.000 2.194 197 G HA2 -0.199 3.761 3.960 0.000 0.000 0.236 197 G HA3 -0.199 3.761 3.960 0.000 0.000 0.236 197 G C 0.275 175.292 174.900 0.194 0.000 0.987 197 G CA 0.648 45.913 45.100 0.276 0.000 0.635 197 G HN 1.204 nan 8.290 nan 0.000 0.520 198 Y N -0.876 119.527 120.300 0.171 0.000 2.534 198 Y HA 0.740 5.290 4.550 -0.000 0.000 0.329 198 Y C 0.379 176.328 175.900 0.082 0.000 1.154 198 Y CA -0.549 57.639 58.100 0.147 0.000 1.192 198 Y CB 2.229 40.726 38.460 0.061 0.000 1.275 198 Y HN 0.390 nan 8.280 nan 0.000 0.491 199 V N 2.093 122.173 119.914 0.277 0.000 2.808 199 V HA 0.450 4.570 4.120 0.000 0.000 0.308 199 V C -1.479 174.694 176.094 0.132 0.000 1.099 199 V CA -1.220 61.162 62.300 0.137 0.000 0.920 199 V CB 1.862 33.848 31.823 0.272 0.000 1.014 199 V HN 0.727 nan 8.190 nan 0.000 0.425 200 K N 7.163 127.569 120.400 0.009 0.000 2.250 200 K HA 0.477 4.797 4.320 0.000 0.000 0.280 200 K C -0.418 176.266 176.600 0.140 0.000 1.098 200 K CA -0.331 55.941 56.287 -0.025 0.000 0.916 200 K CB 0.673 32.931 32.500 -0.402 0.000 1.209 200 K HN 0.554 nan 8.250 nan 0.000 0.461 201 M N 2.291 122.061 119.600 0.283 0.000 2.185 201 M HA 0.188 4.668 4.480 0.000 0.000 0.357 201 M C 0.373 176.901 176.300 0.380 0.000 1.260 201 M CA -0.671 54.829 55.300 0.333 0.000 1.124 201 M CB 0.946 33.762 32.600 0.360 0.000 1.600 201 M HN 0.592 nan 8.290 nan 0.000 0.467 202 A N 4.192 127.200 122.820 0.313 0.000 2.566 202 A HA 0.070 4.390 4.320 0.000 0.000 0.245 202 A C 0.284 178.020 177.584 0.254 0.000 1.056 202 A CA 0.384 52.543 52.037 0.203 0.000 0.757 202 A CB -0.183 18.841 19.000 0.039 0.000 0.979 202 A HN 0.805 nan 8.150 nan 0.000 0.508 203 K N 2.128 122.549 120.400 0.035 0.000 2.207 203 K HA 0.392 4.712 4.320 0.000 0.000 0.255 203 K C -0.331 176.224 176.600 -0.076 0.000 0.941 203 K CA -0.334 55.862 56.287 -0.152 0.000 0.825 203 K CB 0.890 32.892 32.500 -0.830 0.000 1.119 203 K HN 0.662 nan 8.250 nan 0.000 0.430 204 D N 2.072 122.488 120.400 0.026 0.000 2.800 204 D HA -0.151 4.489 4.640 0.000 0.000 0.232 204 D C -1.030 175.290 176.300 0.034 0.000 1.137 204 D CA 0.722 54.737 54.000 0.026 0.000 0.718 204 D CB -0.198 40.572 40.800 -0.051 0.000 1.084 204 D HN 0.565 nan 8.370 nan 0.000 0.432 205 R N 0.809 121.355 120.500 0.077 0.000 2.835 205 R HA 0.280 4.620 4.340 0.000 0.000 0.290 205 R C 0.298 176.658 176.300 0.100 0.000 1.410 205 R CA -0.564 55.566 56.100 0.049 0.000 1.590 205 R CB 0.347 30.637 30.300 -0.017 0.000 1.288 205 R HN 0.227 nan 8.270 nan 0.000 0.637 206 R N 1.189 121.745 120.500 0.095 0.000 3.333 206 R HA -0.240 4.100 4.340 0.000 0.000 0.256 206 R C -0.203 176.177 176.300 0.133 0.000 1.010 206 R CA 0.657 56.818 56.100 0.101 0.000 0.680 206 R CB -1.546 28.805 30.300 0.084 0.000 1.102 206 R HN 0.614 nan 8.270 nan 0.000 0.440 207 N N 0.578 119.374 118.700 0.160 0.000 2.696 207 N HA -0.229 4.511 4.740 0.000 0.000 0.256 207 N C -0.497 175.115 175.510 0.170 0.000 1.031 207 N CA 1.309 54.455 53.050 0.159 0.000 0.730 207 N CB -0.674 37.868 38.487 0.092 0.000 0.894 207 N HN 0.531 nan 8.380 nan 0.000 0.544 208 H N 0.909 120.048 119.070 0.115 0.000 3.125 208 H HA 0.121 4.677 4.556 0.000 0.000 0.310 208 H C 1.185 176.558 175.328 0.075 0.000 0.980 208 H CA 1.304 57.410 56.048 0.097 0.000 1.422 208 H CB -0.045 29.789 29.762 0.121 0.000 1.432 208 H HN 0.480 nan 8.280 nan 0.000 0.577 209 C N 2.923 122.023 119.300 -0.332 0.000 4.326 209 C HA -0.169 4.291 4.460 0.000 0.000 0.284 209 C C 1.703 176.625 174.990 -0.112 0.000 1.419 209 C CA 1.102 59.964 59.018 -0.259 0.000 1.920 209 C CB -2.326 25.244 27.740 -0.283 0.000 1.306 209 C HN 1.437 nan 8.230 nan 0.000 0.786 210 G N -0.294 108.470 108.800 -0.059 0.000 2.179 210 G HA2 -0.357 3.603 3.960 0.000 0.000 0.257 210 G HA3 -0.357 3.603 3.960 0.000 0.000 0.257 210 G C 0.589 175.444 174.900 -0.076 0.000 1.010 210 G CA 0.532 45.603 45.100 -0.047 0.000 0.736 210 G HN 1.041 nan 8.290 nan 0.000 0.513 211 I N -0.439 120.074 120.570 -0.095 0.000 2.399 211 I HA -0.019 4.151 4.170 0.000 0.000 0.254 211 I C 2.402 178.372 176.117 -0.246 0.000 1.146 211 I CA 2.141 63.325 61.300 -0.194 0.000 1.412 211 I CB 0.017 37.848 38.000 -0.282 0.000 1.076 211 I HN 0.422 nan 8.210 nan 0.000 0.432 212 A N -1.345 121.376 122.820 -0.165 0.000 2.387 212 A HA 0.161 4.481 4.320 0.000 0.000 0.234 212 A C 2.005 179.544 177.584 -0.076 0.000 1.253 212 A CA 0.303 52.256 52.037 -0.140 0.000 0.894 212 A CB -0.119 18.839 19.000 -0.071 0.000 0.963 212 A HN 0.356 nan 8.150 nan 0.000 0.508 213 S N -0.292 115.368 115.700 -0.066 0.000 2.496 213 S HA 0.303 4.773 4.470 0.000 0.000 0.224 213 S C 1.049 175.621 174.600 -0.047 0.000 0.996 213 S CA 0.810 58.984 58.200 -0.044 0.000 0.927 213 S CB 0.217 63.396 63.200 -0.035 0.000 0.774 213 S HN 0.840 nan 8.310 nan 0.000 0.524 214 A N 0.915 123.697 122.820 -0.062 0.000 3.292 214 A HA 0.731 5.051 4.320 0.000 0.000 0.231 214 A C -0.065 177.480 177.584 -0.064 0.000 0.952 214 A CA -0.418 51.585 52.037 -0.057 0.000 1.044 214 A CB 0.043 19.011 19.000 -0.053 0.000 1.236 214 A HN 0.297 nan 8.150 nan 0.000 0.525 215 A N 0.974 123.756 122.820 -0.064 0.000 2.309 215 A HA 0.863 5.183 4.320 0.000 0.000 0.298 215 A C 0.440 178.012 177.584 -0.020 0.000 1.165 215 A CA 0.372 52.376 52.037 -0.056 0.000 0.821 215 A CB 0.390 19.344 19.000 -0.077 0.000 1.102 215 A HN 1.793 nan 8.150 nan 0.000 0.500 216 S N 0.538 116.242 115.700 0.008 0.000 2.636 216 S HA 0.818 5.288 4.470 0.000 0.000 0.268 216 S C -1.033 173.625 174.600 0.098 0.000 1.159 216 S CA -0.521 57.673 58.200 -0.009 0.000 0.815 216 S CB 0.918 64.069 63.200 -0.083 0.000 1.130 216 S HN 1.813 nan 8.310 nan 0.000 0.471 217 Y N -1.364 118.922 120.300 -0.024 0.000 2.581 217 Y HA 0.856 5.406 4.550 0.000 0.000 0.337 217 Y C -3.049 172.844 175.900 -0.013 0.000 1.108 217 Y CA -1.944 56.145 58.100 -0.017 0.000 1.033 217 Y CB 0.048 38.502 38.460 -0.012 0.000 1.318 217 Y HN 0.715 nan 8.280 nan 0.000 0.459 218 P HA 0.268 nan 4.420 nan 0.000 0.284 218 P C -0.726 176.646 177.300 0.120 0.000 1.253 218 P CA -0.376 62.755 63.100 0.051 0.000 0.800 218 P CB 1.589 33.320 31.700 0.052 0.000 0.961 219 T N -0.569 114.010 114.554 0.041 0.000 2.771 219 T HA 0.512 4.862 4.350 0.000 0.000 0.291 219 T C 0.421 175.154 174.700 0.055 0.000 0.954 219 T CA -0.603 61.540 62.100 0.071 0.000 1.045 219 T CB 0.718 69.598 68.868 0.021 0.000 0.917 219 T HN 0.415 nan 8.240 nan 0.000 0.484 220 V N 0.000 119.953 119.914 0.065 0.000 0.000 220 V HA 0.000 4.120 4.120 0.000 0.000 0.000 220 V CA 0.000 62.325 62.300 0.042 0.000 0.000 220 V CB 0.000 31.848 31.823 0.041 0.000 0.000 220 V HN 0.000 nan 8.190 nan 0.000 0.000