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 1t8z_1_E DATA FIRST_RESID 4 DATA SEQUENCE AKWDQWSSDW QTWNAKWDQW SNDWNAWRSD WQAWKDDWAR WNQRWDNWA 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.179 177.584 -0.675 0.000 1.274 4 A CA 0.000 51.558 52.037 -0.798 0.000 0.836 4 A CB 0.000 18.776 19.000 -0.374 0.000 0.831 5 K N -0.036 119.926 120.400 -0.730 0.000 2.113 5 K HA -0.219 4.168 4.320 0.111 0.000 0.208 5 K C 1.639 178.193 176.600 -0.076 0.000 1.047 5 K CA 2.332 58.446 56.287 -0.287 0.000 0.928 5 K CB -0.346 32.059 32.500 -0.160 0.000 0.716 5 K HN 0.852 nan 8.250 nan 0.000 0.446 6 W N 1.168 122.529 121.300 0.102 0.000 2.467 6 W HA -0.019 4.707 4.660 0.110 0.000 0.275 6 W C 1.032 177.640 176.519 0.147 0.000 1.239 6 W CA 0.375 57.807 57.345 0.145 0.000 1.266 6 W CB -0.394 29.122 29.460 0.092 0.000 1.112 6 W HN -0.085 nan 8.180 nan 0.000 0.576 7 D N 0.726 121.156 120.400 0.050 0.000 2.123 7 D HA -0.194 4.513 4.640 0.111 0.000 0.200 7 D C 1.987 178.337 176.300 0.083 0.000 0.976 7 D CA 1.722 55.770 54.000 0.081 0.000 0.831 7 D CB -0.576 40.216 40.800 -0.013 0.000 0.974 7 D HN 0.228 nan 8.370 nan 0.000 0.469 8 Q N 0.449 120.287 119.800 0.062 0.000 2.046 8 Q HA -0.126 4.281 4.340 0.111 0.000 0.200 8 Q C 1.944 178.076 176.000 0.218 0.000 0.975 8 Q CA 1.278 57.146 55.803 0.108 0.000 0.836 8 Q CB -0.561 28.222 28.738 0.076 0.000 0.896 8 Q HN 0.481 nan 8.270 nan 0.000 0.428 9 W N 0.007 121.346 121.300 0.065 0.000 2.318 9 W HA -0.247 4.479 4.660 0.110 0.000 0.313 9 W C 2.195 178.812 176.519 0.164 0.000 1.221 9 W CA 1.644 59.052 57.345 0.105 0.000 1.266 9 W CB -0.485 29.022 29.460 0.078 0.000 1.150 9 W HN 0.320 nan 8.180 nan 0.000 0.496 10 S N 0.356 116.069 115.700 0.021 0.000 2.374 10 S HA -0.208 4.329 4.470 0.111 0.000 0.227 10 S C 1.932 176.525 174.600 -0.012 0.000 1.037 10 S CA 2.244 60.421 58.200 -0.038 0.000 1.024 10 S CB -0.614 62.633 63.200 0.079 0.000 0.861 10 S HN 0.284 nan 8.310 nan 0.000 0.456 11 S N 1.330 117.045 115.700 0.024 0.000 2.368 11 S HA -0.074 4.462 4.470 0.111 0.000 0.224 11 S C 1.549 176.156 174.600 0.013 0.000 1.029 11 S CA 1.225 59.441 58.200 0.027 0.000 0.988 11 S CB -0.598 62.628 63.200 0.043 0.000 0.838 11 S HN 0.597 nan 8.310 nan 0.000 0.462 12 D N 0.443 120.849 120.400 0.009 0.000 2.149 12 D HA -0.121 4.585 4.640 0.111 0.000 0.198 12 D C 1.436 177.705 176.300 -0.052 0.000 0.990 12 D CA 0.688 54.700 54.000 0.021 0.000 0.839 12 D CB -0.275 40.607 40.800 0.136 0.000 0.948 12 D HN 0.530 nan 8.370 nan 0.000 0.460 13 W N 1.711 122.724 121.300 -0.478 0.000 2.436 13 W HA -0.124 4.603 4.660 0.112 0.000 0.284 13 W C 2.084 178.540 176.519 -0.105 0.000 1.225 13 W CA 0.842 57.944 57.345 -0.405 0.000 1.271 13 W CB 0.045 29.093 29.460 -0.687 0.000 1.114 13 W HN 0.066 nan 8.180 nan 0.000 0.559 14 Q N -0.109 119.664 119.800 -0.045 0.000 2.084 14 Q HA -0.182 4.224 4.340 0.111 0.000 0.202 14 Q C 1.909 177.847 176.000 -0.104 0.000 0.978 14 Q CA 2.404 58.161 55.803 -0.076 0.000 0.844 14 Q CB -0.345 28.386 28.738 -0.013 0.000 0.898 14 Q HN 0.002 nan 8.270 nan 0.000 0.426 15 T N 0.620 115.145 114.554 -0.048 0.000 2.821 15 T HA -0.151 4.265 4.350 0.111 0.000 0.267 15 T C 1.094 175.770 174.700 -0.040 0.000 1.046 15 T CA 1.106 63.192 62.100 -0.023 0.000 1.139 15 T CB -0.418 68.469 68.868 0.033 0.000 0.871 15 T HN 0.550 nan 8.240 nan 0.000 0.454 16 W N 2.416 123.583 121.300 -0.222 0.000 2.381 16 W HA -0.109 4.617 4.660 0.109 0.000 0.301 16 W C 1.781 178.127 176.519 -0.288 0.000 1.205 16 W CA 0.691 57.876 57.345 -0.267 0.000 1.285 16 W CB -0.487 28.712 29.460 -0.434 0.000 1.133 16 W HN 0.216 nan 8.180 nan 0.000 0.521 17 N N 1.117 119.406 118.700 -0.684 0.000 2.120 17 N HA -0.171 4.636 4.740 0.111 0.000 0.188 17 N C 1.955 177.253 175.510 -0.353 0.000 1.024 17 N CA 2.063 54.735 53.050 -0.630 0.000 0.852 17 N CB -0.527 37.695 38.487 -0.441 0.000 1.003 17 N HN 0.199 nan 8.380 nan 0.000 0.424 18 A N 1.270 123.944 122.820 -0.244 0.000 1.930 18 A HA -0.154 4.232 4.320 0.111 0.000 0.217 18 A C 2.191 179.680 177.584 -0.160 0.000 1.175 18 A CA 1.385 53.334 52.037 -0.148 0.000 0.627 18 A CB -0.356 18.587 19.000 -0.094 0.000 0.815 18 A HN 0.261 nan 8.150 nan 0.000 0.443 19 K N -1.039 119.234 120.400 -0.212 0.000 2.057 19 K HA -0.169 4.218 4.320 0.111 0.000 0.206 19 K C 1.988 178.430 176.600 -0.264 0.000 1.050 19 K CA 1.387 57.561 56.287 -0.189 0.000 0.935 19 K CB -0.366 32.053 32.500 -0.134 0.000 0.715 19 K HN 0.718 nan 8.250 nan 0.000 0.439 20 W N 2.275 123.148 121.300 -0.712 0.000 2.335 20 W HA -0.246 4.482 4.660 0.115 0.000 0.311 20 W C 0.842 177.228 176.519 -0.221 0.000 1.213 20 W CA 1.877 58.846 57.345 -0.626 0.000 1.274 20 W CB -0.347 28.533 29.460 -0.967 0.000 1.148 20 W HN 0.172 nan 8.180 nan 0.000 0.498 21 D N 0.324 120.637 120.400 -0.145 0.000 2.144 21 D HA -0.235 4.472 4.640 0.111 0.000 0.199 21 D C 1.983 178.168 176.300 -0.192 0.000 0.984 21 D CA 1.867 55.794 54.000 -0.122 0.000 0.834 21 D CB -0.624 40.150 40.800 -0.043 0.000 0.955 21 D HN 0.206 nan 8.370 nan 0.000 0.465 22 Q N -0.422 119.282 119.800 -0.160 0.000 2.050 22 Q HA -0.148 4.258 4.340 0.111 0.000 0.202 22 Q C 1.903 177.799 176.000 -0.172 0.000 0.980 22 Q CA 1.448 57.173 55.803 -0.129 0.000 0.840 22 Q CB -0.697 27.996 28.738 -0.075 0.000 0.898 22 Q HN 0.444 nan 8.270 nan 0.000 0.424 23 W N 0.081 121.183 121.300 -0.331 0.000 2.338 23 W HA -0.171 4.547 4.660 0.098 0.000 0.304 23 W C 2.555 178.864 176.519 -0.350 0.000 1.212 23 W CA 2.132 59.267 57.345 -0.349 0.000 1.264 23 W CB -0.846 28.348 29.460 -0.443 0.000 1.142 23 W HN 0.198 nan 8.180 nan 0.000 0.512 24 S N 0.392 115.648 115.700 -0.740 0.000 2.368 24 S HA -0.228 4.309 4.470 0.111 0.000 0.225 24 S C 1.763 176.140 174.600 -0.372 0.000 1.030 24 S CA 1.829 59.631 58.200 -0.663 0.000 0.999 24 S CB -0.613 62.307 63.200 -0.467 0.000 0.844 24 S HN 0.351 nan 8.310 nan 0.000 0.459 25 N N 1.843 120.373 118.700 -0.282 0.000 2.120 25 N HA -0.069 4.738 4.740 0.111 0.000 0.188 25 N C 1.294 176.685 175.510 -0.199 0.000 1.024 25 N CA 1.427 54.369 53.050 -0.179 0.000 0.852 25 N CB -0.743 37.668 38.487 -0.128 0.000 1.003 25 N HN 0.454 nan 8.380 nan 0.000 0.424 26 D N 0.059 120.297 120.400 -0.269 0.000 2.144 26 D HA -0.157 4.550 4.640 0.111 0.000 0.199 26 D C 1.733 177.882 176.300 -0.252 0.000 0.984 26 D CA 0.392 54.253 54.000 -0.232 0.000 0.834 26 D CB -0.307 40.351 40.800 -0.238 0.000 0.955 26 D HN 0.439 nan 8.370 nan 0.000 0.465 27 W N 2.048 122.959 121.300 -0.649 0.000 2.379 27 W HA -0.157 4.564 4.660 0.101 0.000 0.307 27 W C 1.399 177.815 176.519 -0.172 0.000 1.200 27 W CA 0.790 57.822 57.345 -0.522 0.000 1.297 27 W CB -0.378 28.486 29.460 -0.993 0.000 1.140 27 W HN -0.107 nan 8.180 nan 0.000 0.507 28 N N 1.255 119.819 118.700 -0.227 0.000 2.149 28 N HA -0.159 4.648 4.740 0.111 0.000 0.188 28 N C 1.944 177.322 175.510 -0.221 0.000 1.019 28 N CA 2.481 55.404 53.050 -0.211 0.000 0.857 28 N CB -1.016 37.427 38.487 -0.073 0.000 0.997 28 N HN 0.249 nan 8.380 nan 0.000 0.426 29 A N -0.499 122.223 122.820 -0.164 0.000 1.929 29 A HA -0.113 4.274 4.320 0.111 0.000 0.216 29 A C 2.177 179.679 177.584 -0.136 0.000 1.176 29 A CA 1.031 52.995 52.037 -0.121 0.000 0.628 29 A CB -1.006 17.948 19.000 -0.076 0.000 0.816 29 A HN 0.516 nan 8.150 nan 0.000 0.444 30 W N 0.922 122.052 121.300 -0.284 0.000 2.379 30 W HA -0.142 4.477 4.660 -0.068 0.000 0.307 30 W C 2.301 178.650 176.519 -0.284 0.000 1.200 30 W CA 1.815 59.003 57.345 -0.262 0.000 1.297 30 W CB -0.158 29.127 29.460 -0.292 0.000 1.140 30 W HN 0.149 nan 8.180 nan 0.000 0.507 31 R N 0.221 120.334 120.500 -0.645 0.000 2.113 31 R HA -0.199 4.207 4.340 0.111 0.000 0.244 31 R C 2.261 178.302 176.300 -0.431 0.000 1.142 31 R CA 2.028 57.704 56.100 -0.707 0.000 0.953 31 R CB -1.354 28.592 30.300 -0.590 0.000 0.860 31 R HN 0.214 nan 8.270 nan 0.000 0.438 32 S N 0.939 116.455 115.700 -0.308 0.000 2.370 32 S HA -0.134 4.403 4.470 0.111 0.000 0.226 32 S C 1.367 175.840 174.600 -0.211 0.000 1.033 32 S CA 1.501 59.583 58.200 -0.195 0.000 1.011 32 S CB -0.233 62.883 63.200 -0.141 0.000 0.852 32 S HN 0.283 nan 8.310 nan 0.000 0.457 33 D N -0.150 120.079 120.400 -0.285 0.000 2.149 33 D HA -0.116 4.591 4.640 0.111 0.000 0.198 33 D C 1.383 177.525 176.300 -0.264 0.000 0.990 33 D CA 0.765 54.615 54.000 -0.250 0.000 0.839 33 D CB -0.296 40.360 40.800 -0.240 0.000 0.948 33 D HN 0.576 nan 8.370 nan 0.000 0.460 34 W N 1.292 122.174 121.300 -0.696 0.000 2.381 34 W HA -0.144 4.534 4.660 0.031 0.000 0.301 34 W C 2.413 178.831 176.519 -0.168 0.000 1.205 34 W CA 1.172 58.186 57.345 -0.551 0.000 1.285 34 W CB -0.160 28.619 29.460 -1.135 0.000 1.133 34 W HN -0.070 nan 8.180 nan 0.000 0.521 35 Q N 0.118 119.876 119.800 -0.070 0.000 2.084 35 Q HA -0.153 4.254 4.340 0.111 0.000 0.202 35 Q C 2.413 178.286 176.000 -0.212 0.000 0.978 35 Q CA 2.487 58.215 55.803 -0.126 0.000 0.844 35 Q CB -0.676 28.067 28.738 0.008 0.000 0.898 35 Q HN 0.322 nan 8.270 nan 0.000 0.426 36 A N -0.394 122.333 122.820 -0.156 0.000 1.908 36 A HA -0.227 4.160 4.320 0.111 0.000 0.218 36 A C 1.790 179.287 177.584 -0.144 0.000 1.181 36 A CA 1.514 53.474 52.037 -0.128 0.000 0.627 36 A CB -1.213 17.738 19.000 -0.082 0.000 0.818 36 A HN 0.729 nan 8.150 nan 0.000 0.445 37 W N 0.984 122.106 121.300 -0.297 0.000 2.358 37 W HA -0.170 4.629 4.660 0.231 0.000 0.303 37 W C 2.151 178.489 176.519 -0.300 0.000 1.208 37 W CA 2.124 59.301 57.345 -0.279 0.000 1.274 37 W CB 0.031 29.288 29.460 -0.339 0.000 1.138 37 W HN 0.221 nan 8.180 nan 0.000 0.515 38 K N 0.601 120.541 120.400 -0.767 0.000 2.057 38 K HA -0.205 4.181 4.320 0.111 0.000 0.207 38 K C 1.408 177.720 176.600 -0.479 0.000 1.049 38 K CA 2.202 57.950 56.287 -0.898 0.000 0.931 38 K CB -0.767 31.195 32.500 -0.898 0.000 0.714 38 K HN 0.135 nan 8.250 nan 0.000 0.440 39 D N 1.171 121.359 120.400 -0.354 0.000 2.117 39 D HA -0.132 4.575 4.640 0.111 0.000 0.198 39 D C 1.599 177.755 176.300 -0.239 0.000 0.982 39 D CA 0.993 54.857 54.000 -0.227 0.000 0.828 39 D CB -0.273 40.420 40.800 -0.178 0.000 0.967 39 D HN 0.254 nan 8.370 nan 0.000 0.464 40 D N -0.381 119.854 120.400 -0.274 0.000 2.144 40 D HA -0.134 4.573 4.640 0.111 0.000 0.199 40 D C 1.826 178.038 176.300 -0.146 0.000 0.984 40 D CA 0.484 54.362 54.000 -0.203 0.000 0.834 40 D CB -0.403 40.337 40.800 -0.099 0.000 0.955 40 D HN 0.333 nan 8.370 nan 0.000 0.465 41 W N 1.925 122.873 121.300 -0.587 0.000 2.355 41 W HA -0.138 4.622 4.660 0.168 0.000 0.309 41 W C 2.348 178.720 176.519 -0.245 0.000 1.206 41 W CA 2.343 59.402 57.345 -0.478 0.000 1.284 41 W CB -0.311 28.532 29.460 -1.030 0.000 1.145 41 W HN -0.050 nan 8.180 nan 0.000 0.502 42 A N 0.624 123.351 122.820 -0.155 0.000 1.972 42 A HA -0.166 4.220 4.320 0.111 0.000 0.219 42 A C 2.038 179.422 177.584 -0.332 0.000 1.169 42 A CA 1.698 53.564 52.037 -0.286 0.000 0.635 42 A CB -0.719 18.244 19.000 -0.062 0.000 0.810 42 A HN 0.409 nan 8.150 nan 0.000 0.446 43 R N -1.957 118.354 120.500 -0.314 0.000 2.092 43 R HA -0.163 4.243 4.340 0.111 0.000 0.231 43 R C 1.984 177.981 176.300 -0.505 0.000 1.119 43 R CA 1.525 57.389 56.100 -0.394 0.000 0.970 43 R CB -0.313 29.719 30.300 -0.446 0.000 0.864 43 R HN 0.770 nan 8.270 nan 0.000 0.440 44 W N 1.311 122.289 121.300 -0.537 0.000 2.374 44 W HA -0.115 4.610 4.660 0.107 0.000 0.288 44 W C 1.966 177.888 176.519 -0.995 0.000 1.218 44 W CA 0.416 57.269 57.345 -0.820 0.000 1.245 44 W CB -0.165 28.881 29.460 -0.691 0.000 1.126 44 W HN 0.118 nan 8.180 nan 0.000 0.545 45 N N 0.178 118.596 118.700 -0.470 0.000 2.084 45 N HA -0.182 4.624 4.740 0.111 0.000 0.190 45 N C 1.546 176.924 175.510 -0.219 0.000 1.030 45 N CA 1.604 54.464 53.050 -0.317 0.000 0.849 45 N CB -0.847 37.350 38.487 -0.484 0.000 1.012 45 N HN 0.353 nan 8.380 nan 0.000 0.423 46 Q N 0.305 119.945 119.800 -0.268 0.000 2.096 46 Q HA -0.033 4.374 4.340 0.111 0.000 0.204 46 Q C 2.164 178.056 176.000 -0.179 0.000 0.982 46 Q CA 0.952 56.641 55.803 -0.191 0.000 0.850 46 Q CB -0.015 28.601 28.738 -0.202 0.000 0.901 46 Q HN 0.250 nan 8.270 nan 0.000 0.422 47 R N 0.131 120.449 120.500 -0.303 0.000 2.080 47 R HA -0.171 4.235 4.340 0.111 0.000 0.236 47 R C 1.869 178.128 176.300 -0.069 0.000 1.137 47 R CA 1.918 57.848 56.100 -0.284 0.000 0.943 47 R CB -0.371 29.612 30.300 -0.529 0.000 0.846 47 R HN 0.450 nan 8.270 nan 0.000 0.431 48 W N 0.581 121.923 121.300 0.070 0.000 2.392 48 W HA -0.149 4.572 4.660 0.103 0.000 0.279 48 W C 1.826 178.402 176.519 0.096 0.000 1.225 48 W CA -0.146 57.241 57.345 0.070 0.000 1.233 48 W CB -0.342 29.113 29.460 -0.007 0.000 1.122 48 W HN 0.148 nan 8.180 nan 0.000 0.561 49 D N 0.689 121.210 120.400 0.202 0.000 2.218 49 D HA -0.161 4.546 4.640 0.111 0.000 0.204 49 D C 1.587 177.969 176.300 0.138 0.000 0.976 49 D CA 1.038 55.121 54.000 0.138 0.000 0.853 49 D CB -0.335 40.492 40.800 0.046 0.000 0.939 49 D HN 0.168 nan 8.370 nan 0.000 0.481 50 N N -0.642 118.138 118.700 0.134 0.000 2.520 50 N HA -0.154 4.653 4.740 0.111 0.000 0.185 50 N C 1.403 177.025 175.510 0.188 0.000 1.068 50 N CA 0.304 53.426 53.050 0.121 0.000 0.911 50 N CB -0.365 38.170 38.487 0.080 0.000 0.961 50 N HN 0.382 nan 8.380 nan 0.000 0.446 51 W N 1.741 123.094 121.300 0.088 0.000 2.770 51 W HA 0.309 5.037 4.660 0.114 0.000 0.256 51 W C 1.240 177.791 176.519 0.054 0.000 1.291 51 W CA 0.002 57.396 57.345 0.082 0.000 1.396 51 W CB 0.054 29.586 29.460 0.121 0.000 1.114 51 W HN -0.092 nan 8.180 nan 0.000 0.637 52 A N 0.000 122.955 122.820 0.226 0.000 2.254 52 A HA 0.000 4.387 4.320 0.111 0.000 0.244 52 A CA 0.000 52.113 52.037 0.127 0.000 0.836 52 A CB 0.000 19.067 19.000 0.111 0.000 0.831 52 A HN 0.000 nan 8.150 nan 0.000 0.486