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 2a28_1_B DATA FIRST_RESID 1 DATA SEQUENCE GAMEAIYAYE AQGDDEISID PGDIITVIRG DDGSGWTYGE CDGLKGLFPT DATA SEQUENCE SYCK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.910 174.900 0.016 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 A N -0.356 122.470 122.820 0.011 0.000 2.346 2 A HA 0.698 5.019 4.320 0.001 0.000 0.252 2 A C 0.564 178.159 177.584 0.019 0.000 1.089 2 A CA 0.106 52.150 52.037 0.012 0.000 0.797 2 A CB 0.223 19.221 19.000 -0.004 0.000 1.047 2 A HN 0.693 nan 8.150 nan 0.000 0.494 3 M N 0.525 120.141 119.600 0.028 0.000 2.288 3 M HA 0.312 4.793 4.480 0.001 0.000 0.334 3 M C 0.141 176.436 176.300 -0.007 0.000 1.150 3 M CA 0.219 55.541 55.300 0.036 0.000 1.118 3 M CB 1.122 33.784 32.600 0.104 0.000 1.501 3 M HN 0.813 nan 8.290 nan 0.000 0.462 4 E N 1.462 121.658 120.200 -0.007 0.000 2.216 4 E HA 0.534 4.884 4.350 0.001 0.000 0.260 4 E C -1.364 175.215 176.600 -0.036 0.000 0.880 4 E CA -0.655 55.724 56.400 -0.034 0.000 0.765 4 E CB 1.555 31.236 29.700 -0.030 0.000 1.174 4 E HN 0.779 nan 8.360 nan 0.000 0.417 5 A N 4.607 127.389 122.820 -0.062 0.000 2.477 5 A HA 0.240 4.560 4.320 0.001 0.000 0.246 5 A C 0.831 178.372 177.584 -0.071 0.000 1.078 5 A CA -0.074 51.940 52.037 -0.038 0.000 0.770 5 A CB -0.177 18.794 19.000 -0.049 0.000 1.011 5 A HN 0.774 nan 8.150 nan 0.000 0.494 6 I N -1.668 118.837 120.570 -0.108 0.000 4.288 6 I HA 0.417 4.587 4.170 0.001 0.000 0.331 6 I C -0.634 175.082 176.117 -0.668 0.000 1.322 6 I CA -0.299 60.783 61.300 -0.365 0.000 1.149 6 I CB 0.142 37.889 38.000 -0.421 0.000 1.112 6 I HN 0.467 nan 8.210 nan 0.000 0.403 7 Y N 1.628 121.932 120.300 0.006 0.000 2.553 7 Y HA 0.769 5.320 4.550 0.001 0.000 0.347 7 Y C 0.201 176.188 175.900 0.145 0.000 1.019 7 Y CA -1.327 56.759 58.100 -0.025 0.000 1.032 7 Y CB 1.556 39.840 38.460 -0.293 0.000 1.284 7 Y HN -0.010 nan 8.280 nan 0.000 0.466 8 A N 1.587 124.587 122.820 0.300 0.000 2.388 8 A HA 0.476 4.796 4.320 0.001 0.000 0.257 8 A C -1.765 176.123 177.584 0.508 0.000 1.095 8 A CA -0.120 52.095 52.037 0.296 0.000 0.791 8 A CB -0.028 19.076 19.000 0.173 0.000 1.029 8 A HN 0.653 nan 8.150 nan 0.000 0.489 9 Y N 1.102 121.573 120.300 0.283 0.000 2.406 9 Y HA 0.439 4.989 4.550 0.000 0.000 0.340 9 Y C -0.499 175.486 175.900 0.141 0.000 0.975 9 Y CA -0.822 57.409 58.100 0.218 0.000 1.056 9 Y CB 1.655 40.133 38.460 0.029 0.000 1.210 9 Y HN 0.654 nan 8.280 nan 0.000 0.448 10 E N 4.326 124.167 120.200 -0.598 0.000 2.146 10 E HA 0.469 4.820 4.350 0.001 0.000 0.282 10 E C -0.591 175.560 176.600 -0.749 0.000 0.989 10 E CA -0.453 55.672 56.400 -0.459 0.000 0.799 10 E CB 1.512 31.068 29.700 -0.241 0.000 1.088 10 E HN 0.821 nan 8.360 nan 0.000 0.397 11 A N 3.471 126.120 122.820 -0.284 0.000 2.540 11 A HA -0.043 4.278 4.320 0.001 0.000 0.239 11 A C 0.784 178.333 177.584 -0.059 0.000 1.061 11 A CA 0.551 52.558 52.037 -0.049 0.000 0.758 11 A CB 0.235 19.282 19.000 0.080 0.000 0.991 11 A HN 0.681 nan 8.150 nan 0.000 0.502 12 Q N 0.814 120.647 119.800 0.055 0.000 2.217 12 Q HA 0.299 4.640 4.340 0.001 0.000 0.217 12 Q C 0.593 176.612 176.000 0.033 0.000 0.844 12 Q CA 0.450 56.279 55.803 0.043 0.000 0.957 12 Q CB 0.991 29.792 28.738 0.104 0.000 1.127 12 Q HN 0.959 nan 8.270 nan 0.000 0.503 13 G N -0.618 108.200 108.800 0.031 0.000 2.608 13 G HA2 0.140 4.100 3.960 0.001 0.000 0.291 13 G HA3 0.140 4.100 3.960 0.001 0.000 0.291 13 G C -0.949 173.959 174.900 0.013 0.000 1.425 13 G CA -0.577 44.524 45.100 0.002 0.000 0.787 13 G HN -0.162 nan 8.290 nan 0.000 0.484 14 D N -0.011 120.390 120.400 0.002 0.000 2.310 14 D HA -0.017 4.623 4.640 0.001 0.000 0.212 14 D C 1.717 178.033 176.300 0.026 0.000 0.965 14 D CA 1.331 55.340 54.000 0.015 0.000 0.879 14 D CB 0.240 41.044 40.800 0.005 0.000 0.921 14 D HN 0.520 nan 8.370 nan 0.000 0.510 15 D N -0.107 120.297 120.400 0.006 0.000 2.340 15 D HA -0.033 4.607 4.640 0.001 0.000 0.220 15 D C 0.278 176.616 176.300 0.064 0.000 1.039 15 D CA 0.118 54.129 54.000 0.019 0.000 0.866 15 D CB -0.092 40.676 40.800 -0.053 0.000 0.913 15 D HN 0.174 nan 8.370 nan 0.000 0.523 16 E N 0.249 120.497 120.200 0.080 0.000 2.222 16 E HA 0.583 4.933 4.350 0.001 0.000 0.267 16 E C -0.042 176.686 176.600 0.213 0.000 0.963 16 E CA -0.995 55.512 56.400 0.178 0.000 0.837 16 E CB 2.402 32.235 29.700 0.222 0.000 1.183 16 E HN 0.224 nan 8.360 nan 0.000 0.403 17 I N -2.084 118.665 120.570 0.297 0.000 2.569 17 I HA 0.480 4.650 4.170 0.001 0.000 0.296 17 I C -0.334 175.954 176.117 0.286 0.000 1.028 17 I CA -0.878 60.561 61.300 0.233 0.000 1.082 17 I CB 2.118 40.229 38.000 0.185 0.000 1.264 17 I HN 0.152 nan 8.210 nan 0.000 0.429 18 S N 5.948 121.747 115.700 0.165 0.000 2.565 18 S HA 0.648 5.119 4.470 0.001 0.000 0.276 18 S C -0.096 174.572 174.600 0.112 0.000 1.326 18 S CA -0.524 57.760 58.200 0.140 0.000 1.045 18 S CB 0.714 63.942 63.200 0.048 0.000 0.918 18 S HN 0.630 nan 8.310 nan 0.000 0.505 19 I N -0.603 120.049 120.570 0.138 0.000 2.730 19 I HA 0.708 4.879 4.170 0.001 0.000 0.298 19 I C -1.289 174.881 176.117 0.087 0.000 1.089 19 I CA -0.888 60.444 61.300 0.052 0.000 1.041 19 I CB 2.255 40.236 38.000 -0.032 0.000 1.235 19 I HN 0.278 nan 8.210 nan 0.000 0.423 20 D N 3.991 124.411 120.400 0.034 0.000 2.433 20 D HA 0.453 5.094 4.640 0.001 0.000 0.236 20 D C -2.731 173.574 176.300 0.008 0.000 1.026 20 D CA -1.210 52.812 54.000 0.038 0.000 0.884 20 D CB 2.310 43.119 40.800 0.015 0.000 1.384 20 D HN 0.319 nan 8.370 nan 0.000 0.477 21 P HA 0.087 nan 4.420 nan 0.000 0.264 21 P C 0.867 178.137 177.300 -0.050 0.000 1.183 21 P CA 0.836 63.906 63.100 -0.051 0.000 0.763 21 P CB 0.431 32.088 31.700 -0.071 0.000 0.807 22 G N 1.771 110.533 108.800 -0.062 0.000 2.195 22 G HA2 -0.201 3.759 3.960 0.001 0.000 0.246 22 G HA3 -0.201 3.759 3.960 0.001 0.000 0.246 22 G C -0.061 174.807 174.900 -0.054 0.000 0.984 22 G CA -0.283 44.785 45.100 -0.055 0.000 0.633 22 G HN 0.504 nan 8.290 nan 0.000 0.525 23 D N 0.895 121.258 120.400 -0.062 0.000 2.455 23 D HA 0.369 5.009 4.640 0.001 0.000 0.241 23 D C 0.745 176.992 176.300 -0.087 0.000 1.138 23 D CA 0.243 54.196 54.000 -0.078 0.000 0.877 23 D CB 0.673 41.410 40.800 -0.105 0.000 1.187 23 D HN 0.126 nan 8.370 nan 0.000 0.451 24 I N 3.978 124.502 120.570 -0.077 0.000 2.330 24 I HA 0.296 4.467 4.170 0.001 0.000 0.286 24 I C 0.247 176.318 176.117 -0.078 0.000 1.025 24 I CA -0.432 60.829 61.300 -0.065 0.000 1.197 24 I CB 0.344 38.318 38.000 -0.043 0.000 1.358 24 I HN 0.158 nan 8.210 nan 0.000 0.467 25 I N 5.181 125.697 120.570 -0.090 0.000 2.404 25 I HA 0.280 4.450 4.170 0.001 0.000 0.293 25 I C 0.378 176.480 176.117 -0.026 0.000 0.992 25 I CA -0.418 60.817 61.300 -0.107 0.000 1.149 25 I CB 1.971 39.815 38.000 -0.260 0.000 1.315 25 I HN 0.389 nan 8.210 nan 0.000 0.446 26 T N 5.625 120.171 114.554 -0.014 0.000 2.728 26 T HA 0.289 4.639 4.350 0.001 0.000 0.296 26 T C 0.098 174.825 174.700 0.045 0.000 0.940 26 T CA -0.389 61.719 62.100 0.012 0.000 1.013 26 T CB 0.826 69.692 68.868 -0.005 0.000 0.912 26 T HN 0.180 nan 8.240 nan 0.000 0.484 27 V N 5.596 125.554 119.914 0.074 0.000 2.614 27 V HA 0.210 4.330 4.120 0.001 0.000 0.291 27 V C 1.123 177.255 176.094 0.064 0.000 1.049 27 V CA 0.152 62.511 62.300 0.099 0.000 1.038 27 V CB 0.815 32.700 31.823 0.103 0.000 0.980 27 V HN 0.857 nan 8.190 nan 0.000 0.481 28 I N 2.868 123.477 120.570 0.066 0.000 2.899 28 I HA 0.241 4.411 4.170 0.001 0.000 0.257 28 I C 1.152 177.357 176.117 0.146 0.000 1.115 28 I CA 0.367 61.726 61.300 0.099 0.000 1.451 28 I CB 0.237 38.292 38.000 0.091 0.000 1.251 28 I HN 0.421 nan 8.210 nan 0.000 0.456 29 R N 1.901 122.519 120.500 0.196 0.000 2.422 29 R HA 0.392 4.732 4.340 0.001 0.000 0.307 29 R C -0.602 175.753 176.300 0.092 0.000 1.004 29 R CA -0.375 55.812 56.100 0.144 0.000 0.882 29 R CB 1.220 31.618 30.300 0.163 0.000 1.164 29 R HN 0.189 nan 8.270 nan 0.000 0.489 30 G N 2.110 110.943 108.800 0.055 0.000 2.636 30 G HA2 -0.055 3.906 3.960 0.001 0.000 0.246 30 G HA3 -0.055 3.906 3.960 0.001 0.000 0.246 30 G C -0.250 174.653 174.900 0.006 0.000 1.216 30 G CA -0.347 44.769 45.100 0.026 0.000 0.854 30 G HN 0.653 nan 8.290 nan 0.000 0.572 31 D N 0.229 120.617 120.400 -0.019 0.000 2.586 31 D HA -0.069 4.571 4.640 0.001 0.000 0.234 31 D C 0.516 176.813 176.300 -0.004 0.000 1.132 31 D CA 0.180 54.164 54.000 -0.026 0.000 0.860 31 D CB 0.788 41.561 40.800 -0.046 0.000 1.159 31 D HN 0.403 nan 8.370 nan 0.000 0.490 32 D N 2.299 122.703 120.400 0.006 0.000 2.358 32 D HA 0.188 4.828 4.640 0.001 0.000 0.224 32 D C 1.359 177.665 176.300 0.010 0.000 1.123 32 D CA 0.182 54.186 54.000 0.007 0.000 0.833 32 D CB 0.155 40.958 40.800 0.005 0.000 0.946 32 D HN 0.601 nan 8.370 nan 0.000 0.505 33 G N 0.490 109.294 108.800 0.008 0.000 2.241 33 G HA2 -0.373 3.587 3.960 0.001 0.000 0.244 33 G HA3 -0.373 3.587 3.960 0.001 0.000 0.244 33 G C 1.259 176.172 174.900 0.023 0.000 0.998 33 G CA 0.578 45.684 45.100 0.009 0.000 0.621 33 G HN 0.635 nan 8.290 nan 0.000 0.519 34 S N -0.028 115.704 115.700 0.054 0.000 2.489 34 S HA 0.385 4.856 4.470 0.001 0.000 0.228 34 S C 2.342 177.014 174.600 0.119 0.000 0.995 34 S CA 1.637 59.911 58.200 0.123 0.000 0.934 34 S CB 0.131 63.452 63.200 0.202 0.000 0.771 34 S HN 2.448 nan 8.310 nan 0.000 0.522 35 G N -0.477 108.312 108.800 -0.018 0.000 2.176 35 G HA2 -0.205 3.755 3.960 0.001 0.000 0.232 35 G HA3 -0.205 3.755 3.960 0.001 0.000 0.232 35 G C -0.368 174.210 174.900 -0.537 0.000 0.986 35 G CA -0.161 44.789 45.100 -0.250 0.000 0.643 35 G HN 0.490 nan 8.290 nan 0.000 0.522 36 W N 0.535 121.722 121.300 -0.188 0.000 2.632 36 W HA 0.708 5.369 4.660 0.000 0.000 0.328 36 W C 0.110 176.439 176.519 -0.317 0.000 1.044 36 W CA -0.649 56.526 57.345 -0.283 0.000 1.225 36 W CB 1.776 31.103 29.460 -0.222 0.000 1.396 36 W HN 0.063 nan 8.180 nan 0.000 0.499 37 T N 2.362 116.689 114.554 -0.378 0.000 2.823 37 T HA 0.247 4.598 4.350 0.001 0.000 0.279 37 T C -1.596 172.872 174.700 -0.386 0.000 0.998 37 T CA -0.464 61.367 62.100 -0.448 0.000 0.994 37 T CB 0.799 69.246 68.868 -0.702 0.000 0.960 37 T HN 0.193 nan 8.240 nan 0.000 0.448 38 Y N 2.016 122.210 120.300 -0.177 0.000 2.326 38 Y HA 0.640 5.190 4.550 0.000 0.000 0.337 38 Y C 0.293 176.257 175.900 0.107 0.000 1.023 38 Y CA -0.187 57.900 58.100 -0.022 0.000 1.143 38 Y CB 0.512 38.971 38.460 -0.001 0.000 1.183 38 Y HN 0.834 nan 8.280 nan 0.000 0.485 39 G N 4.496 113.234 108.800 -0.103 0.000 2.663 39 G HA2 0.399 4.359 3.960 0.001 0.000 0.299 39 G HA3 0.399 4.359 3.960 0.001 0.000 0.299 39 G C -2.033 172.796 174.900 -0.118 0.000 1.372 39 G CA -0.841 44.253 45.100 -0.010 0.000 0.781 39 G HN 0.454 nan 8.290 nan 0.000 0.491 40 E N -1.140 119.017 120.200 -0.071 0.000 2.293 40 E HA 0.534 4.884 4.350 0.001 0.000 0.270 40 E C -1.764 174.794 176.600 -0.070 0.000 0.879 40 E CA -0.704 55.645 56.400 -0.086 0.000 0.756 40 E CB 2.217 31.865 29.700 -0.087 0.000 1.208 40 E HN 0.663 nan 8.360 nan 0.000 0.428 41 C N 4.572 123.831 119.300 -0.068 0.000 2.571 41 C HA 0.309 4.770 4.460 0.001 0.000 0.343 41 C C -0.868 174.095 174.990 -0.045 0.000 1.082 41 C CA -0.349 58.627 59.018 -0.069 0.000 1.339 41 C CB -0.864 26.814 27.740 -0.104 0.000 1.893 41 C HN 0.897 nan 8.230 nan 0.000 0.445 42 D N 4.055 124.434 120.400 -0.036 0.000 2.751 42 D HA -0.148 4.492 4.640 0.001 0.000 0.233 42 D C 1.213 177.502 176.300 -0.018 0.000 1.149 42 D CA 2.447 56.432 54.000 -0.024 0.000 0.682 42 D CB -1.238 39.548 40.800 -0.023 0.000 1.068 42 D HN 1.746 nan 8.370 nan 0.000 0.429 43 G N -2.183 106.605 108.800 -0.020 0.000 2.232 43 G HA2 -0.291 3.669 3.960 0.001 0.000 0.226 43 G HA3 -0.291 3.669 3.960 0.001 0.000 0.226 43 G C 0.083 174.977 174.900 -0.010 0.000 0.996 43 G CA 0.092 45.184 45.100 -0.013 0.000 0.626 43 G HN 0.384 nan 8.290 nan 0.000 0.509 44 L N 1.576 122.791 121.223 -0.014 0.000 2.326 44 L HA 0.692 5.032 4.340 0.001 0.000 0.278 44 L C 0.481 177.341 176.870 -0.017 0.000 1.092 44 L CA -0.203 54.636 54.840 -0.003 0.000 0.810 44 L CB 1.520 43.582 42.059 0.005 0.000 1.153 44 L HN 0.478 nan 8.230 nan 0.000 0.439 45 K N 2.307 122.704 120.400 -0.006 0.000 2.464 45 K HA 0.931 5.251 4.320 0.001 0.000 0.253 45 K C -0.619 175.992 176.600 0.018 0.000 0.933 45 K CA -0.604 55.642 56.287 -0.069 0.000 0.801 45 K CB 2.312 34.739 32.500 -0.122 0.000 1.271 45 K HN 0.673 nan 8.250 nan 0.000 0.430 46 G N 1.731 110.531 108.800 -0.000 0.000 2.323 46 G HA2 0.198 4.158 3.960 0.001 0.000 0.291 46 G HA3 0.198 4.158 3.960 0.001 0.000 0.291 46 G C -1.745 173.363 174.900 0.348 0.000 1.278 46 G CA -1.181 44.077 45.100 0.263 0.000 0.860 46 G HN 0.467 nan 8.290 nan 0.000 0.504 47 L N 0.640 122.072 121.223 0.348 0.000 2.350 47 L HA 0.765 5.106 4.340 0.001 0.000 0.275 47 L C -0.066 177.073 176.870 0.448 0.000 1.099 47 L CA -0.570 54.444 54.840 0.291 0.000 0.808 47 L CB 0.902 43.025 42.059 0.107 0.000 1.149 47 L HN 0.656 nan 8.230 nan 0.000 0.442 48 F N 1.338 121.491 119.950 0.337 0.000 2.662 48 F HA 0.714 5.241 4.527 0.000 0.000 0.312 48 F C -2.976 172.677 175.800 -0.245 0.000 1.113 48 F CA -3.154 54.908 58.000 0.105 0.000 0.951 48 F CB 0.805 39.832 39.000 0.045 0.000 1.344 48 F HN 0.106 nan 8.300 nan 0.000 0.462 49 P HA 0.257 nan 4.420 nan 0.000 0.282 49 P C 0.344 177.421 177.300 -0.372 0.000 1.262 49 P CA -0.091 62.386 63.100 -1.037 0.000 0.773 49 P CB 1.458 32.267 31.700 -1.484 0.000 0.879 50 T N 0.924 115.261 114.554 -0.362 0.000 2.720 50 T HA -0.165 4.185 4.350 0.001 0.000 0.268 50 T C 1.680 176.407 174.700 0.045 0.000 1.037 50 T CA 2.266 64.300 62.100 -0.111 0.000 1.144 50 T CB -0.688 68.093 68.868 -0.146 0.000 0.864 50 T HN 0.541 nan 8.240 nan 0.000 0.444 51 S N 0.407 116.117 115.700 0.016 0.000 2.595 51 S HA -0.048 4.422 4.470 0.001 0.000 0.235 51 S C 1.220 176.002 174.600 0.304 0.000 0.974 51 S CA 0.358 58.632 58.200 0.123 0.000 0.942 51 S CB -0.633 62.608 63.200 0.068 0.000 0.766 51 S HN 0.482 nan 8.310 nan 0.000 0.536 52 Y N 0.951 121.291 120.300 0.066 0.000 2.466 52 Y HA 0.418 4.969 4.550 0.001 0.000 0.272 52 Y C 1.023 177.032 175.900 0.181 0.000 1.169 52 Y CA -1.904 56.316 58.100 0.200 0.000 1.285 52 Y CB -0.709 37.849 38.460 0.164 0.000 1.078 52 Y HN 0.361 nan 8.280 nan 0.000 0.523 53 C N 0.107 119.570 119.300 0.273 0.000 2.630 53 C HA 0.445 4.905 4.460 0.001 0.000 0.346 53 C C 0.427 175.482 174.990 0.108 0.000 1.245 53 C CA -1.549 57.563 59.018 0.157 0.000 1.804 53 C CB 1.833 29.686 27.740 0.188 0.000 2.279 53 C HN 0.227 nan 8.230 nan 0.000 0.498 54 K N 0.000 120.433 120.400 0.055 0.000 2.780 54 K HA 0.000 4.320 4.320 0.001 0.000 0.191 54 K CA 0.000 56.313 56.287 0.044 0.000 0.838 54 K CB 0.000 32.509 32.500 0.014 0.000 1.064 54 K HN 0.000 nan 8.250 nan 0.000 0.543