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_C DATA FIRST_RESID 3 DATA SEQUENCE NAKWDQWSSD WQTWNAKWDQ WSNDWNAWRS DWQAWKDDWA RWNQRWDNWA DATA SEQUENCE T 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.626 175.510 0.193 0.000 1.280 3 N CA 0.000 53.144 53.050 0.156 0.000 0.885 3 N CB 0.000 38.592 38.487 0.175 0.000 1.341 4 A N 3.836 126.734 122.820 0.131 0.000 1.903 4 A HA -0.209 4.176 4.320 0.108 0.000 0.219 4 A C 1.846 179.506 177.584 0.127 0.000 1.191 4 A CA 1.456 53.559 52.037 0.110 0.000 0.638 4 A CB -0.251 18.795 19.000 0.078 0.000 0.823 4 A HN 0.697 nan 8.150 nan 0.000 0.451 5 K N -1.373 119.115 120.400 0.146 0.000 2.097 5 K HA -0.181 4.204 4.320 0.108 0.000 0.206 5 K C 2.057 178.792 176.600 0.226 0.000 1.049 5 K CA 1.281 57.663 56.287 0.158 0.000 0.933 5 K CB -0.412 32.172 32.500 0.140 0.000 0.717 5 K HN 0.863 nan 8.250 nan 0.000 0.442 6 W N 2.969 124.332 121.300 0.105 0.000 2.379 6 W HA -0.200 4.525 4.660 0.108 0.000 0.307 6 W C 0.880 177.495 176.519 0.161 0.000 1.200 6 W CA 1.414 58.846 57.345 0.146 0.000 1.297 6 W CB -0.021 29.496 29.460 0.095 0.000 1.140 6 W HN 0.102 nan 8.180 nan 0.000 0.507 7 D N 0.288 120.739 120.400 0.085 0.000 2.144 7 D HA -0.242 4.463 4.640 0.108 0.000 0.199 7 D C 1.929 178.182 176.300 -0.079 0.000 0.984 7 D CA 1.692 55.674 54.000 -0.030 0.000 0.834 7 D CB -0.661 40.179 40.800 0.067 0.000 0.955 7 D HN 0.179 nan 8.370 nan 0.000 0.465 8 Q N 0.125 119.924 119.800 -0.002 0.000 2.061 8 Q HA -0.150 4.255 4.340 0.108 0.000 0.204 8 Q C 1.966 177.959 176.000 -0.012 0.000 0.984 8 Q CA 1.455 57.266 55.803 0.012 0.000 0.846 8 Q CB -0.638 28.141 28.738 0.068 0.000 0.902 8 Q HN 0.567 nan 8.270 nan 0.000 0.421 9 W N 0.197 121.387 121.300 -0.184 0.000 2.333 9 W HA -0.198 4.527 4.660 0.107 0.000 0.316 9 W C 1.809 178.165 176.519 -0.271 0.000 1.215 9 W CA 1.732 58.931 57.345 -0.243 0.000 1.278 9 W CB -0.511 28.731 29.460 -0.363 0.000 1.154 9 W HN 0.182 nan 8.180 nan 0.000 0.486 10 S N 0.543 115.776 115.700 -0.778 0.000 2.374 10 S HA -0.289 4.245 4.470 0.108 0.000 0.227 10 S C 2.040 176.408 174.600 -0.386 0.000 1.037 10 S CA 2.043 59.846 58.200 -0.661 0.000 1.024 10 S CB -0.823 62.089 63.200 -0.480 0.000 0.861 10 S HN 0.438 nan 8.310 nan 0.000 0.456 11 S N 1.115 116.654 115.700 -0.268 0.000 2.368 11 S HA -0.151 4.384 4.470 0.108 0.000 0.224 11 S C 1.495 175.989 174.600 -0.176 0.000 1.029 11 S CA 1.357 59.459 58.200 -0.163 0.000 0.988 11 S CB -0.516 62.629 63.200 -0.093 0.000 0.838 11 S HN 0.376 nan 8.310 nan 0.000 0.462 12 D N 0.360 120.625 120.400 -0.225 0.000 2.144 12 D HA -0.093 4.612 4.640 0.108 0.000 0.199 12 D C 1.503 177.661 176.300 -0.236 0.000 0.984 12 D CA 0.859 54.756 54.000 -0.171 0.000 0.834 12 D CB -0.458 40.297 40.800 -0.074 0.000 0.955 12 D HN 0.627 nan 8.370 nan 0.000 0.465 13 W N 1.674 122.485 121.300 -0.815 0.000 2.409 13 W HA -0.137 4.589 4.660 0.109 0.000 0.299 13 W C 2.079 178.450 176.519 -0.247 0.000 1.203 13 W CA 0.973 57.903 57.345 -0.691 0.000 1.298 13 W CB 0.062 28.906 29.460 -1.026 0.000 1.127 13 W HN 0.026 nan 8.180 nan 0.000 0.528 14 Q N 0.034 119.709 119.800 -0.209 0.000 2.119 14 Q HA -0.169 4.236 4.340 0.108 0.000 0.201 14 Q C 1.834 177.723 176.000 -0.185 0.000 0.972 14 Q CA 2.218 57.900 55.803 -0.202 0.000 0.847 14 Q CB -0.584 28.085 28.738 -0.114 0.000 0.903 14 Q HN -0.002 nan 8.270 nan 0.000 0.433 15 T N 0.210 114.687 114.554 -0.128 0.000 2.708 15 T HA -0.175 4.239 4.350 0.108 0.000 0.266 15 T C 0.912 175.567 174.700 -0.075 0.000 1.037 15 T CA 1.490 63.542 62.100 -0.079 0.000 1.146 15 T CB -0.444 68.403 68.868 -0.034 0.000 0.865 15 T HN 0.588 nan 8.240 nan 0.000 0.435 16 W N 2.320 123.489 121.300 -0.218 0.000 2.418 16 W HA 0.018 4.742 4.660 0.106 0.000 0.292 16 W C 2.077 178.451 176.519 -0.242 0.000 1.213 16 W CA 0.544 57.770 57.345 -0.198 0.000 1.283 16 W CB -0.410 28.942 29.460 -0.182 0.000 1.119 16 W HN 0.155 nan 8.180 nan 0.000 0.542 17 N N 0.427 118.864 118.700 -0.438 0.000 2.205 17 N HA -0.188 4.616 4.740 0.108 0.000 0.186 17 N C 1.682 176.988 175.510 -0.340 0.000 1.015 17 N CA 1.736 54.478 53.050 -0.513 0.000 0.862 17 N CB -0.510 37.676 38.487 -0.502 0.000 0.986 17 N HN 0.276 nan 8.380 nan 0.000 0.429 18 A N 1.347 124.006 122.820 -0.269 0.000 1.929 18 A HA -0.075 4.310 4.320 0.108 0.000 0.216 18 A C 2.161 179.620 177.584 -0.208 0.000 1.176 18 A CA 1.017 52.947 52.037 -0.179 0.000 0.628 18 A CB -0.147 18.776 19.000 -0.129 0.000 0.816 18 A HN 0.188 nan 8.150 nan 0.000 0.444 19 K N -1.034 119.186 120.400 -0.300 0.000 2.057 19 K HA -0.155 4.230 4.320 0.108 0.000 0.206 19 K C 1.954 178.350 176.600 -0.340 0.000 1.050 19 K CA 1.346 57.455 56.287 -0.297 0.000 0.935 19 K CB -0.288 32.017 32.500 -0.326 0.000 0.715 19 K HN 0.788 nan 8.250 nan 0.000 0.439 20 W N 2.848 123.672 121.300 -0.794 0.000 2.335 20 W HA -0.255 4.472 4.660 0.112 0.000 0.311 20 W C 0.839 177.237 176.519 -0.202 0.000 1.213 20 W CA 1.667 58.643 57.345 -0.616 0.000 1.274 20 W CB -0.256 28.610 29.460 -0.990 0.000 1.148 20 W HN 0.114 nan 8.180 nan 0.000 0.498 21 D N 0.210 120.533 120.400 -0.129 0.000 2.149 21 D HA -0.215 4.489 4.640 0.108 0.000 0.198 21 D C 2.159 178.349 176.300 -0.184 0.000 0.990 21 D CA 1.684 55.617 54.000 -0.112 0.000 0.839 21 D CB -0.610 40.164 40.800 -0.042 0.000 0.948 21 D HN 0.413 nan 8.370 nan 0.000 0.460 22 Q N -1.061 118.641 119.800 -0.162 0.000 2.123 22 Q HA -0.117 4.288 4.340 0.108 0.000 0.199 22 Q C 1.947 177.844 176.000 -0.171 0.000 0.966 22 Q CA 0.813 56.535 55.803 -0.135 0.000 0.845 22 Q CB -0.109 28.573 28.738 -0.093 0.000 0.907 22 Q HN 0.395 nan 8.270 nan 0.000 0.439 23 W N 0.501 121.601 121.300 -0.333 0.000 2.381 23 W HA -0.161 4.556 4.660 0.095 0.000 0.301 23 W C 2.505 178.814 176.519 -0.349 0.000 1.205 23 W CA 1.587 58.725 57.345 -0.345 0.000 1.285 23 W CB -0.388 28.808 29.460 -0.439 0.000 1.133 23 W HN -0.021 nan 8.180 nan 0.000 0.521 24 S N 0.186 115.465 115.700 -0.702 0.000 2.368 24 S HA -0.237 4.298 4.470 0.108 0.000 0.224 24 S C 1.612 175.960 174.600 -0.419 0.000 1.029 24 S CA 1.923 59.688 58.200 -0.725 0.000 0.988 24 S CB -0.713 62.175 63.200 -0.520 0.000 0.838 24 S HN 0.507 nan 8.310 nan 0.000 0.462 25 N N 0.765 119.287 118.700 -0.296 0.000 2.061 25 N HA -0.143 4.662 4.740 0.108 0.000 0.193 25 N C 1.292 176.671 175.510 -0.219 0.000 1.030 25 N CA 1.654 54.590 53.050 -0.190 0.000 0.856 25 N CB -0.215 38.190 38.487 -0.136 0.000 1.023 25 N HN 0.420 nan 8.380 nan 0.000 0.424 26 D N -0.079 120.134 120.400 -0.311 0.000 2.117 26 D HA -0.165 4.539 4.640 0.108 0.000 0.197 26 D C 1.500 177.630 176.300 -0.284 0.000 0.987 26 D CA 0.723 54.560 54.000 -0.272 0.000 0.829 26 D CB -0.438 40.194 40.800 -0.280 0.000 0.961 26 D HN 0.414 nan 8.370 nan 0.000 0.460 27 W N 2.002 122.867 121.300 -0.725 0.000 2.363 27 W HA -0.148 4.572 4.660 0.101 0.000 0.296 27 W C 1.881 178.295 176.519 -0.174 0.000 1.212 27 W CA 1.121 58.145 57.345 -0.535 0.000 1.260 27 W CB -0.157 28.659 29.460 -1.073 0.000 1.131 27 W HN -0.124 nan 8.180 nan 0.000 0.530 28 N N 0.517 119.166 118.700 -0.085 0.000 2.120 28 N HA -0.182 4.623 4.740 0.108 0.000 0.188 28 N C 1.782 177.172 175.510 -0.199 0.000 1.024 28 N CA 2.157 55.137 53.050 -0.116 0.000 0.852 28 N CB -1.204 37.273 38.487 -0.016 0.000 1.003 28 N HN 0.266 nan 8.380 nan 0.000 0.424 29 A N 0.013 122.740 122.820 -0.155 0.000 1.877 29 A HA -0.160 4.225 4.320 0.108 0.000 0.216 29 A C 2.201 179.689 177.584 -0.160 0.000 1.186 29 A CA 1.394 53.353 52.037 -0.129 0.000 0.620 29 A CB -1.230 17.718 19.000 -0.086 0.000 0.822 29 A HN 0.533 nan 8.150 nan 0.000 0.443 30 W N 0.655 121.768 121.300 -0.312 0.000 2.358 30 W HA -0.183 4.414 4.660 -0.106 0.000 0.303 30 W C 2.415 178.742 176.519 -0.321 0.000 1.208 30 W CA 2.082 59.247 57.345 -0.300 0.000 1.274 30 W CB -0.192 29.062 29.460 -0.344 0.000 1.138 30 W HN 0.306 nan 8.180 nan 0.000 0.515 31 R N 0.101 120.225 120.500 -0.628 0.000 2.073 31 R HA -0.159 4.246 4.340 0.108 0.000 0.234 31 R C 2.273 178.300 176.300 -0.455 0.000 1.134 31 R CA 2.102 57.762 56.100 -0.734 0.000 0.952 31 R CB -0.704 29.095 30.300 -0.835 0.000 0.850 31 R HN 0.115 nan 8.270 nan 0.000 0.433 32 S N 1.029 116.535 115.700 -0.323 0.000 2.370 32 S HA -0.135 4.400 4.470 0.108 0.000 0.226 32 S C 1.264 175.731 174.600 -0.222 0.000 1.033 32 S CA 1.537 59.611 58.200 -0.209 0.000 1.011 32 S CB -0.303 62.808 63.200 -0.149 0.000 0.852 32 S HN 0.419 nan 8.310 nan 0.000 0.457 33 D N -0.020 120.202 120.400 -0.297 0.000 2.144 33 D HA -0.112 4.593 4.640 0.108 0.000 0.199 33 D C 1.411 177.533 176.300 -0.298 0.000 0.984 33 D CA 0.743 54.583 54.000 -0.268 0.000 0.834 33 D CB -0.285 40.353 40.800 -0.269 0.000 0.955 33 D HN 0.563 nan 8.370 nan 0.000 0.465 34 W N 1.658 122.528 121.300 -0.716 0.000 2.381 34 W HA -0.132 4.556 4.660 0.046 0.000 0.301 34 W C 2.206 178.624 176.519 -0.169 0.000 1.205 34 W CA 1.013 58.021 57.345 -0.563 0.000 1.285 34 W CB 0.050 28.851 29.460 -1.098 0.000 1.133 34 W HN -0.128 nan 8.180 nan 0.000 0.521 35 Q N -0.006 119.725 119.800 -0.116 0.000 2.172 35 Q HA -0.088 4.317 4.340 0.108 0.000 0.200 35 Q C 2.338 178.215 176.000 -0.205 0.000 0.964 35 Q CA 1.585 57.303 55.803 -0.140 0.000 0.855 35 Q CB -1.097 27.630 28.738 -0.019 0.000 0.918 35 Q HN 0.420 nan 8.270 nan 0.000 0.444 36 A N 0.351 123.076 122.820 -0.158 0.000 1.902 36 A HA -0.190 4.195 4.320 0.108 0.000 0.217 36 A C 1.859 179.359 177.584 -0.140 0.000 1.181 36 A CA 1.337 53.298 52.037 -0.127 0.000 0.623 36 A CB -1.085 17.863 19.000 -0.087 0.000 0.818 36 A HN 0.548 nan 8.150 nan 0.000 0.443 37 W N 0.920 122.037 121.300 -0.306 0.000 2.335 37 W HA -0.207 4.601 4.660 0.246 0.000 0.311 37 W C 2.185 178.522 176.519 -0.303 0.000 1.213 37 W CA 2.237 59.412 57.345 -0.284 0.000 1.274 37 W CB -0.110 29.131 29.460 -0.365 0.000 1.148 37 W HN 0.289 nan 8.180 nan 0.000 0.498 38 K N 0.018 120.023 120.400 -0.658 0.000 2.097 38 K HA -0.214 4.171 4.320 0.108 0.000 0.206 38 K C 1.593 177.928 176.600 -0.441 0.000 1.049 38 K CA 1.986 57.779 56.287 -0.824 0.000 0.933 38 K CB -0.432 31.565 32.500 -0.838 0.000 0.717 38 K HN 0.048 nan 8.250 nan 0.000 0.442 39 D N 1.092 121.300 120.400 -0.321 0.000 2.144 39 D HA -0.131 4.574 4.640 0.108 0.000 0.200 39 D C 1.479 177.652 176.300 -0.212 0.000 0.978 39 D CA 0.994 54.871 54.000 -0.204 0.000 0.833 39 D CB -0.244 40.459 40.800 -0.161 0.000 0.961 39 D HN 0.250 nan 8.370 nan 0.000 0.470 40 D N -0.287 119.967 120.400 -0.244 0.000 2.117 40 D HA -0.155 4.549 4.640 0.108 0.000 0.197 40 D C 1.841 178.070 176.300 -0.118 0.000 0.987 40 D CA 0.548 54.449 54.000 -0.165 0.000 0.829 40 D CB -0.480 40.277 40.800 -0.071 0.000 0.961 40 D HN 0.350 nan 8.370 nan 0.000 0.460 41 W N 1.888 122.838 121.300 -0.583 0.000 2.363 41 W HA -0.081 4.675 4.660 0.160 0.000 0.296 41 W C 2.292 178.665 176.519 -0.244 0.000 1.212 41 W CA 2.096 59.134 57.345 -0.513 0.000 1.260 41 W CB -0.165 28.648 29.460 -1.079 0.000 1.131 41 W HN -0.046 nan 8.180 nan 0.000 0.530 42 A N 0.642 123.368 122.820 -0.157 0.000 1.897 42 A HA -0.143 4.242 4.320 0.108 0.000 0.215 42 A C 2.090 179.493 177.584 -0.301 0.000 1.181 42 A CA 1.659 53.538 52.037 -0.263 0.000 0.620 42 A CB -0.963 17.990 19.000 -0.079 0.000 0.821 42 A HN 0.407 nan 8.150 nan 0.000 0.443 43 R N -1.539 118.793 120.500 -0.279 0.000 2.091 43 R HA -0.209 4.195 4.340 0.108 0.000 0.238 43 R C 1.921 177.940 176.300 -0.468 0.000 1.136 43 R CA 2.055 57.932 56.100 -0.372 0.000 0.959 43 R CB -0.368 29.676 30.300 -0.425 0.000 0.856 43 R HN 0.690 nan 8.270 nan 0.000 0.437 44 W N 0.816 121.861 121.300 -0.426 0.000 2.476 44 W HA 0.014 4.736 4.660 0.104 0.000 0.281 44 W C 2.012 178.159 176.519 -0.621 0.000 1.230 44 W CA 0.139 57.141 57.345 -0.572 0.000 1.287 44 W CB -0.103 29.122 29.460 -0.391 0.000 1.108 44 W HN 0.180 nan 8.180 nan 0.000 0.567 45 N N 0.357 118.888 118.700 -0.281 0.000 2.094 45 N HA -0.229 4.575 4.740 0.108 0.000 0.191 45 N C 1.543 176.955 175.510 -0.164 0.000 1.023 45 N CA 1.508 54.412 53.050 -0.242 0.000 0.857 45 N CB -0.798 37.377 38.487 -0.519 0.000 1.013 45 N HN 0.147 nan 8.380 nan 0.000 0.426 46 Q N 0.835 120.497 119.800 -0.230 0.000 2.084 46 Q HA -0.016 4.388 4.340 0.108 0.000 0.202 46 Q C 2.019 177.916 176.000 -0.172 0.000 0.978 46 Q CA 1.141 56.838 55.803 -0.177 0.000 0.844 46 Q CB -0.216 28.406 28.738 -0.192 0.000 0.898 46 Q HN 0.208 nan 8.270 nan 0.000 0.426 47 R N -0.803 119.507 120.500 -0.317 0.000 2.073 47 R HA -0.151 4.253 4.340 0.108 0.000 0.234 47 R C 1.919 178.150 176.300 -0.116 0.000 1.134 47 R CA 1.697 57.587 56.100 -0.349 0.000 0.952 47 R CB -0.690 29.191 30.300 -0.698 0.000 0.850 47 R HN 0.440 nan 8.270 nan 0.000 0.433 48 W N 0.592 121.931 121.300 0.065 0.000 2.402 48 W HA -0.142 4.579 4.660 0.101 0.000 0.286 48 W C 1.990 178.599 176.519 0.149 0.000 1.221 48 W CA 0.455 57.843 57.345 0.073 0.000 1.257 48 W CB -0.309 29.125 29.460 -0.043 0.000 1.120 48 W HN 0.271 nan 8.180 nan 0.000 0.551 49 D N 0.486 121.049 120.400 0.272 0.000 2.097 49 D HA -0.206 4.498 4.640 0.108 0.000 0.195 49 D C 1.822 178.220 176.300 0.164 0.000 0.989 49 D CA 1.559 55.666 54.000 0.180 0.000 0.827 49 D CB -0.253 40.590 40.800 0.072 0.000 0.966 49 D HN -0.108 nan 8.370 nan 0.000 0.456 50 N N -0.355 118.415 118.700 0.116 0.000 2.149 50 N HA -0.179 4.626 4.740 0.108 0.000 0.188 50 N C 1.397 177.004 175.510 0.162 0.000 1.019 50 N CA 0.846 53.947 53.050 0.085 0.000 0.857 50 N CB -0.683 37.815 38.487 0.018 0.000 0.997 50 N HN 0.496 nan 8.380 nan 0.000 0.426 51 W N 1.341 122.688 121.300 0.079 0.000 2.425 51 W HA 0.030 4.757 4.660 0.112 0.000 0.277 51 W C 1.805 178.376 176.519 0.088 0.000 1.231 51 W CA 1.415 58.830 57.345 0.117 0.000 1.248 51 W CB 0.074 29.690 29.460 0.260 0.000 1.117 51 W HN 0.042 nan 8.180 nan 0.000 0.568 52 A N -0.488 122.518 122.820 0.309 0.000 2.220 52 A HA 0.244 4.629 4.320 0.108 0.000 0.211 52 A C 0.995 178.579 177.584 0.000 0.000 1.176 52 A CA 0.709 52.833 52.037 0.145 0.000 0.834 52 A CB -0.433 18.781 19.000 0.356 0.000 0.868 52 A HN 0.097 nan 8.150 nan 0.000 0.488 53 T N 0.000 114.556 114.554 0.003 0.000 3.816 53 T HA 0.000 4.415 4.350 0.108 0.000 0.228 53 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 53 T CB 0.000 68.873 68.868 0.008 0.000 0.612 53 T HN 0.000 nan 8.240 nan 0.000 0.658