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 1ohm_1_A DATA FIRST_RESID 1 DATA SEQUENCE KYYGNGVHcG KHScTVDWGT AIGcIGNNAA ANWATGGNAG WNKc 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 1 K HA 0.000 4.302 4.320 -0.030 0.000 0.191 1 K C 0.000 176.562 176.600 -0.063 0.000 0.988 1 K CA 0.000 56.319 56.287 0.054 0.000 0.838 1 K CB 0.000 32.611 32.500 0.186 0.000 1.064 2 Y N -3.988 116.345 120.300 0.055 0.000 2.535 2 Y HA 0.082 4.652 4.550 0.033 0.000 0.264 2 Y C 0.018 175.992 175.900 0.122 0.000 1.087 2 Y CA 0.910 59.038 58.100 0.045 0.000 1.285 2 Y CB 2.407 40.858 38.460 -0.015 0.000 1.200 2 Y HN -0.370 8.128 8.280 0.362 0.000 0.514 3 Y N -1.313 119.044 120.300 0.095 0.000 2.965 3 Y HA 0.265 4.809 4.550 -0.010 0.000 0.310 3 Y C -0.870 174.964 175.900 -0.109 0.000 1.480 3 Y CA -1.632 56.458 58.100 -0.017 0.000 1.094 3 Y CB 3.065 41.501 38.460 -0.040 0.000 1.377 3 Y HN -0.276 8.182 8.280 0.297 0.000 0.514 4 G N -0.557 107.648 108.800 -0.991 0.000 4.636 4 G HA2 -0.101 3.587 3.960 -0.454 0.000 0.212 4 G HA3 -0.101 3.065 3.960 -1.465 -0.085 0.212 4 G C -2.232 172.183 174.900 -0.807 0.000 0.829 4 G CA 0.557 45.114 45.100 -0.905 0.000 0.833 4 G HN 0.188 7.096 8.290 -2.302 0.000 0.510 5 N N 0.398 118.528 118.700 -0.951 0.000 2.804 5 N HA 0.061 4.649 4.740 -0.254 0.000 0.251 5 N C -1.023 174.411 175.510 -0.127 0.000 1.250 5 N CA -0.864 51.939 53.050 -0.412 0.000 0.820 5 N CB 0.185 38.480 38.487 -0.321 0.000 1.156 5 N HN -0.377 6.988 8.380 -1.692 0.000 0.512 6 G N 4.120 112.874 108.800 -0.076 0.000 3.429 6 G HA2 -0.313 3.716 3.960 0.115 0.000 0.605 6 G HA3 -0.313 3.685 3.960 0.064 0.000 0.605 6 G C -1.311 173.625 174.900 0.060 0.000 0.973 6 G CA -0.405 44.725 45.100 0.050 0.000 0.774 6 G HN 0.089 8.302 8.290 -0.129 0.000 0.422 7 V N 0.863 120.784 119.914 0.011 0.000 3.765 7 V HA -0.606 3.670 4.120 0.118 -0.085 0.536 7 V C -1.297 174.660 176.094 -0.229 0.000 0.682 7 V CA 1.401 63.714 62.300 0.022 0.000 2.098 7 V CB 0.537 32.441 31.823 0.135 0.000 2.497 7 V HN -0.050 8.187 8.190 0.077 0.000 0.519 8 H N 0.111 119.233 119.070 0.087 0.000 2.594 8 H HA 0.269 4.952 4.556 0.076 -0.081 0.274 8 H C 0.493 175.911 175.328 0.151 0.000 0.982 8 H CA 1.733 57.830 56.048 0.083 0.000 1.228 8 H CB 1.868 31.639 29.762 0.016 0.000 1.447 8 H HN 0.255 8.560 8.280 0.224 0.109 0.485 9 c N -6.809 111.912 118.600 0.202 0.000 4.159 9 c HA 0.553 5.175 4.570 0.086 0.000 0.280 9 c C -1.053 173.065 174.090 0.046 0.000 5.107 9 c CA -1.133 55.254 56.329 0.097 0.000 1.595 9 c CB 1.496 44.030 42.510 0.041 0.000 5.843 9 c HN -0.564 7.815 8.230 0.198 -0.031 0.482 10 G N -1.658 107.151 108.800 0.014 0.000 2.753 10 G HA2 0.220 4.174 3.960 -0.009 0.000 0.303 10 G HA3 0.220 4.223 3.960 0.073 0.000 0.303 10 G C -1.474 173.476 174.900 0.084 0.000 1.242 10 G CA 0.319 45.441 45.100 0.038 0.000 0.810 10 G HN -0.425 7.862 8.290 -0.005 0.000 0.515 11 K N -0.459 119.992 120.400 0.084 0.000 2.293 11 K HA -0.413 3.957 4.320 0.082 0.000 0.204 11 K C 1.875 178.531 176.600 0.094 0.000 1.045 11 K CA 2.164 58.501 56.287 0.085 0.000 0.933 11 K CB -0.257 32.280 32.500 0.061 0.000 0.736 11 K HN 0.248 8.535 8.250 0.063 0.000 0.463 12 H N -3.304 115.741 119.070 -0.041 0.000 2.272 12 H HA -0.269 4.266 4.556 -0.035 0.000 0.289 12 H C 0.998 176.331 175.328 0.008 0.000 1.100 12 H CA 2.504 58.526 56.048 -0.043 0.000 1.209 12 H CB 0.474 30.154 29.762 -0.137 0.000 1.348 12 H HN 0.050 8.412 8.280 0.229 0.056 0.481 13 S N -6.155 109.635 115.700 0.150 0.000 2.365 13 S HA -0.105 4.409 4.470 0.073 0.000 0.126 13 S C 0.472 175.128 174.600 0.093 0.000 0.626 13 S CA 0.630 58.891 58.200 0.103 0.000 1.493 13 S CB 0.496 63.758 63.200 0.103 0.000 0.946 13 S HN 0.164 8.573 8.310 0.165 0.000 0.277 14 c N 2.863 121.535 118.600 0.120 0.000 2.762 14 c HA 0.010 4.614 4.570 0.058 0.000 0.288 14 c C 0.048 174.179 174.090 0.068 0.000 1.272 14 c CA 0.839 57.229 56.329 0.101 0.000 1.729 14 c CB -0.284 42.334 42.510 0.179 0.000 2.135 14 c HN -0.245 8.082 8.230 0.162 0.000 0.482 15 T N -1.479 113.141 114.554 0.110 0.000 14.059 15 T HA -0.398 4.177 4.350 0.143 -0.140 0.419 15 T C -1.218 173.529 174.700 0.078 0.000 1.441 15 T CA 1.381 63.555 62.100 0.123 0.000 2.333 15 T CB -0.396 68.576 68.868 0.174 0.000 2.762 15 T HN -0.261 8.070 8.240 0.124 -0.017 0.312 16 V N 0.344 120.189 119.914 -0.116 0.000 4.511 16 V HA -0.288 3.183 4.120 -1.080 0.000 0.437 16 V C -0.170 175.922 176.094 -0.003 0.000 0.684 16 V CA 1.436 63.482 62.300 -0.424 0.000 1.739 16 V CB -0.642 30.852 31.823 -0.548 0.000 2.089 16 V HN 0.163 8.312 8.190 -0.068 0.000 0.487 17 D N 1.013 121.460 120.400 0.077 0.000 2.349 17 D HA -0.067 4.667 4.640 0.157 0.000 0.214 17 D C -0.257 176.132 176.300 0.148 0.000 1.063 17 D CA 1.481 55.571 54.000 0.149 0.000 0.847 17 D CB 0.341 41.257 40.800 0.193 0.000 0.933 17 D HN 0.297 8.784 8.370 0.194 0.000 0.513 18 W N -4.083 117.260 121.300 0.070 0.000 3.283 18 W HA 0.237 4.925 4.660 0.047 0.000 0.235 18 W C -0.106 176.430 176.519 0.027 0.000 1.123 18 W CA -0.739 56.634 57.345 0.045 0.000 1.534 18 W CB -0.916 28.566 29.460 0.037 0.000 0.839 18 W HN -0.707 7.159 8.180 -0.420 0.063 0.734 19 G N 0.693 109.089 108.800 -0.673 0.000 2.484 19 G HA2 -0.298 3.089 3.960 -0.955 0.000 0.218 19 G HA3 -0.298 3.582 3.960 -0.133 0.000 0.218 19 G C 0.731 175.482 174.900 -0.248 0.000 1.130 19 G CA 1.800 46.574 45.100 -0.544 0.000 0.784 19 G HN 0.183 7.536 8.290 -1.563 0.000 0.543 20 T N 0.128 114.551 114.554 -0.218 0.000 2.701 20 T HA -0.225 4.051 4.350 -0.124 0.000 0.263 20 T C 1.598 176.277 174.700 -0.036 0.000 1.040 20 T CA 3.492 65.522 62.100 -0.118 0.000 1.147 20 T CB -0.734 68.069 68.868 -0.108 0.000 0.865 20 T HN -0.293 7.760 8.240 -0.274 0.022 0.426 21 A N 2.241 125.075 122.820 0.024 0.000 1.873 21 A HA -0.261 4.127 4.320 0.113 0.000 0.218 21 A C 1.849 179.469 177.584 0.060 0.000 1.193 21 A CA 2.873 54.963 52.037 0.089 0.000 0.629 21 A CB -0.573 18.508 19.000 0.134 0.000 0.826 21 A HN -0.053 8.108 8.150 0.018 0.000 0.447 22 I N -6.226 114.388 120.570 0.074 0.000 2.454 22 I HA -0.360 3.816 4.170 0.010 0.000 0.254 22 I C 1.747 177.831 176.117 -0.055 0.000 1.156 22 I CA 3.119 64.441 61.300 0.037 0.000 1.433 22 I CB -0.801 37.277 38.000 0.130 0.000 1.082 22 I HN 0.034 8.319 8.210 0.125 0.000 0.432 23 G N 1.060 109.820 108.800 -0.066 0.000 2.404 23 G HA2 -0.363 3.538 3.960 -0.098 0.000 0.215 23 G HA3 -0.363 3.536 3.960 -0.101 0.000 0.215 23 G C 0.880 175.672 174.900 -0.180 0.000 1.174 23 G CA 2.069 47.104 45.100 -0.109 0.000 0.780 23 G HN -0.436 7.700 8.290 -0.044 0.128 0.537 24 c N 3.021 121.515 118.600 -0.175 0.000 2.388 24 c HA -0.427 3.988 4.570 -0.258 0.000 0.277 24 c C 2.302 175.885 174.090 -0.844 0.000 1.210 24 c CA 4.199 60.344 56.329 -0.306 0.000 1.743 24 c CB -1.896 40.615 42.510 0.001 0.000 2.047 24 c HN 0.109 8.282 8.230 -0.095 0.000 0.458 25 I N -0.846 119.251 120.570 -0.788 0.000 2.068 25 I HA -0.623 2.266 4.170 -2.134 0.000 0.238 25 I C 1.893 177.597 176.117 -0.689 0.000 1.046 25 I CA 4.381 65.074 61.300 -1.011 0.000 1.306 25 I CB -0.387 37.392 38.000 -0.368 0.000 1.023 25 I HN -0.105 7.888 8.210 -0.362 0.000 0.399 26 G N -2.748 105.832 108.800 -0.367 0.000 2.418 26 G HA2 -0.471 3.393 3.960 -0.160 0.000 0.217 26 G HA3 -0.471 3.367 3.960 -0.203 0.000 0.217 26 G C 0.921 175.691 174.900 -0.217 0.000 1.158 26 G CA 2.049 47.011 45.100 -0.230 0.000 0.771 26 G HN 0.199 8.208 8.290 -0.287 0.109 0.545 27 N N 1.534 120.092 118.700 -0.235 0.000 2.039 27 N HA -0.289 4.380 4.740 -0.119 0.000 0.193 27 N C 1.999 177.401 175.510 -0.179 0.000 1.044 27 N CA 3.512 56.456 53.050 -0.176 0.000 0.847 27 N CB 0.174 38.566 38.487 -0.157 0.000 1.030 27 N HN -0.549 7.674 8.380 -0.261 0.000 0.422 28 N N 0.244 118.767 118.700 -0.295 0.000 2.331 28 N HA -0.258 4.449 4.740 -0.055 0.000 0.180 28 N C 1.787 177.253 175.510 -0.074 0.000 1.019 28 N CA 2.976 55.923 53.050 -0.172 0.000 0.881 28 N CB 0.033 38.404 38.487 -0.194 0.000 0.972 28 N HN -0.578 7.527 8.380 -0.459 0.000 0.435 29 A N 0.623 123.325 122.820 -0.196 0.000 1.829 29 A HA -0.271 4.174 4.320 0.046 -0.098 0.216 29 A C 1.541 179.131 177.584 0.010 0.000 1.207 29 A CA 3.244 55.238 52.037 -0.071 0.000 0.622 29 A CB -0.777 18.124 19.000 -0.166 0.000 0.846 29 A HN 0.378 8.285 8.150 -0.406 0.000 0.447 30 A N -1.566 121.239 122.820 -0.025 0.000 2.125 30 A HA -0.148 4.376 4.320 0.064 -0.166 0.219 30 A C 1.857 179.468 177.584 0.046 0.000 1.156 30 A CA 1.972 54.023 52.037 0.023 0.000 0.671 30 A CB -0.479 18.517 19.000 -0.006 0.000 0.794 30 A HN -0.385 7.716 8.150 -0.082 0.000 0.459 31 A N -1.901 120.938 122.820 0.032 0.000 1.930 31 A HA -0.232 4.111 4.320 0.038 0.000 0.217 31 A C 1.284 178.921 177.584 0.087 0.000 1.175 31 A CA 2.172 54.237 52.037 0.048 0.000 0.627 31 A CB 0.334 19.353 19.000 0.032 0.000 0.815 31 A HN -0.140 7.978 8.150 0.001 0.033 0.443 32 N N -5.276 113.507 118.700 0.138 0.000 2.516 32 N HA 0.141 4.960 4.740 0.132 0.000 0.197 32 N C -0.898 174.779 175.510 0.278 0.000 1.064 32 N CA 1.164 54.325 53.050 0.185 0.000 0.866 32 N CB 3.014 41.632 38.487 0.219 0.000 1.255 32 N HN -0.187 8.168 8.380 0.134 0.105 0.447 33 W N -2.553 118.771 121.300 0.039 0.000 3.678 33 W HA 0.034 4.713 4.660 0.031 0.000 0.348 33 W C -1.811 174.729 176.519 0.035 0.000 3.230 33 W CA 0.113 57.482 57.345 0.041 0.000 1.496 33 W CB 0.333 29.828 29.460 0.058 0.000 1.655 33 W HN 0.004 8.257 8.180 0.301 0.108 0.548 34 A N -2.632 120.035 122.820 -0.255 0.000 2.427 34 A HA 0.281 4.438 4.320 -0.272 0.000 0.225 34 A C -1.541 175.777 177.584 -0.443 0.000 1.257 34 A CA 0.940 52.619 52.037 -0.597 0.000 0.985 34 A CB 1.457 19.727 19.000 -1.218 0.000 1.136 34 A HN 0.074 7.705 8.150 -0.864 0.000 0.538 35 T N -5.686 108.676 114.554 -0.321 0.000 4.205 35 T HA 0.034 4.502 4.350 0.197 0.000 0.219 35 T C 0.075 175.001 174.700 0.376 0.000 0.975 35 T CA -1.315 60.864 62.100 0.132 0.000 1.484 35 T CB -0.015 68.948 68.868 0.158 0.000 0.805 35 T HN -0.768 7.190 8.240 -0.469 0.000 0.616 36 G N 1.255 110.282 108.800 0.378 0.000 2.148 36 G HA2 -0.422 3.872 3.960 0.557 0.000 0.254 36 G HA3 -0.422 4.016 3.960 0.348 -0.269 0.254 36 G C 0.861 175.953 174.900 0.321 0.000 0.981 36 G CA 0.859 46.205 45.100 0.411 0.000 0.670 36 G HN -0.088 8.369 8.290 0.278 0.000 0.528 37 G N -0.211 108.839 108.800 0.416 0.000 2.451 37 G HA2 -0.370 3.718 3.960 0.215 0.000 0.253 37 G HA3 -0.370 3.859 3.960 0.450 0.000 0.253 37 G C -0.493 174.544 174.900 0.229 0.000 1.033 37 G CA 1.463 46.768 45.100 0.342 0.000 0.633 37 G HN 0.508 9.101 8.290 0.578 0.043 0.537 38 N N -0.760 118.031 118.700 0.151 0.000 1.997 38 N HA -0.044 4.731 4.740 0.059 0.000 0.225 38 N C -0.306 175.157 175.510 -0.080 0.000 1.383 38 N CA -0.130 52.947 53.050 0.044 0.000 0.770 38 N CB 2.011 40.513 38.487 0.024 0.000 1.178 38 N HN -0.399 7.940 8.380 0.175 0.146 0.515 39 A N -0.994 121.740 122.820 -0.144 0.000 2.799 39 A HA -0.388 3.330 4.320 -1.004 0.000 0.274 39 A C 0.097 177.201 177.584 -0.799 0.000 1.393 39 A CA 1.302 52.918 52.037 -0.701 0.000 0.909 39 A CB -1.409 17.201 19.000 -0.650 0.000 1.012 39 A HN 0.072 8.250 8.150 0.046 0.000 0.653 40 G N -4.268 104.335 108.800 -0.328 0.000 2.956 40 G HA2 -0.195 3.824 3.960 -0.092 0.000 0.207 40 G HA3 -0.195 3.613 3.960 -0.253 0.000 0.207 40 G C 0.772 175.605 174.900 -0.112 0.000 1.162 40 G CA -0.088 44.887 45.100 -0.207 0.000 0.796 40 G HN 0.571 8.699 8.290 -0.155 0.070 0.527 41 W N -1.666 119.646 121.300 0.021 0.000 2.335 41 W HA -0.239 4.431 4.660 0.017 0.000 0.311 41 W C -0.116 176.409 176.519 0.011 0.000 1.213 41 W CA 1.700 59.055 57.345 0.016 0.000 1.274 41 W CB -0.682 28.787 29.460 0.015 0.000 1.148 41 W HN -0.309 7.639 8.180 -0.238 0.089 0.498 42 N N -6.031 112.568 118.700 -0.168 0.000 1.872 42 N HA -0.012 4.670 4.740 -0.098 0.000 0.223 42 N C -0.530 174.833 175.510 -0.245 0.000 1.424 42 N CA -0.057 52.921 53.050 -0.120 0.000 0.710 42 N CB 1.293 39.808 38.487 0.046 0.000 1.074 42 N HN -0.599 7.252 8.380 -0.881 0.000 0.544 43 K N 1.187 121.261 120.400 -0.543 0.000 2.586 43 K HA -0.187 3.659 4.320 -0.789 0.000 0.280 43 K C 0.064 176.645 176.600 -0.032 0.000 0.972 43 K CA 0.878 56.848 56.287 -0.528 0.000 1.040 43 K CB 0.141 32.230 32.500 -0.685 0.000 0.870 43 K HN -0.515 7.244 8.250 -0.817 0.000 0.497 44 c N 0.000 118.738 118.600 0.231 0.000 0.000 44 c HA 0.000 4.644 4.570 0.123 0.000 0.000 44 c CA 0.000 56.443 56.329 0.189 0.000 0.000 44 c CB 0.000 42.650 42.510 0.233 0.000 0.000 44 c HN 0.000 8.563 8.230 0.555 0.000 0.000