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 1yj9_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD REVQRNHKRR HWRRNDTDE 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 -0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 K N 1.992 122.389 120.400 -0.004 0.000 2.276 2 K HA 0.262 4.582 4.320 -0.000 0.000 0.285 2 K C 0.572 177.170 176.600 -0.004 0.000 1.062 2 K CA -0.444 55.840 56.287 -0.005 0.000 0.918 2 K CB 1.904 34.402 32.500 -0.004 0.000 1.055 2 K HN 0.818 nan 8.250 nan 0.000 0.477 3 K N -0.198 120.199 120.400 -0.005 0.000 2.109 3 K HA 0.401 4.721 4.320 -0.000 0.000 0.243 3 K C 0.077 176.675 176.600 -0.003 0.000 1.006 3 K CA -0.713 55.571 56.287 -0.004 0.000 0.917 3 K CB 1.011 33.508 32.500 -0.005 0.000 1.081 3 K HN 0.497 nan 8.250 nan 0.000 0.468 4 S N -0.425 115.274 115.700 -0.002 0.000 2.722 4 S HA 0.177 4.647 4.470 -0.000 0.000 0.292 4 S C 0.838 175.437 174.600 -0.001 0.000 1.135 4 S CA -0.865 57.334 58.200 -0.001 0.000 1.003 4 S CB 1.659 64.859 63.200 -0.000 0.000 1.067 4 S HN 0.853 nan 8.310 nan 0.000 0.546 5 K N 0.180 120.580 120.400 -0.001 0.000 2.152 5 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 5 K C 2.007 178.607 176.600 -0.000 0.000 1.048 5 K CA 1.328 57.614 56.287 -0.001 0.000 0.933 5 K CB -0.758 31.742 32.500 -0.001 0.000 0.721 5 K HN 0.736 nan 8.250 nan 0.000 0.447 6 A N 0.389 123.210 122.820 0.001 0.000 1.872 6 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 6 A C 2.190 179.775 177.584 0.002 0.000 1.187 6 A CA 1.918 53.956 52.037 0.002 0.000 0.614 6 A CB -0.965 18.037 19.000 0.002 0.000 0.826 6 A HN 0.365 nan 8.150 nan 0.000 0.442 7 T N -0.229 114.326 114.554 0.002 0.000 2.652 7 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 7 T C 2.000 176.701 174.700 0.001 0.000 1.039 7 T CA 1.871 63.972 62.100 0.002 0.000 1.153 7 T CB -0.235 68.633 68.868 0.001 0.000 0.863 7 T HN 0.573 nan 8.240 nan 0.000 0.428 8 K N 0.789 121.189 120.400 -0.001 0.000 2.152 8 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 8 K C 2.233 178.833 176.600 -0.001 0.000 1.048 8 K CA 1.290 57.575 56.287 -0.002 0.000 0.933 8 K CB 0.011 32.508 32.500 -0.004 0.000 0.721 8 K HN 0.248 nan 8.250 nan 0.000 0.447 9 K N 0.027 120.428 120.400 0.001 0.000 2.007 9 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 9 K C 2.248 178.850 176.600 0.004 0.000 1.047 9 K CA 1.245 57.533 56.287 0.002 0.000 0.937 9 K CB -0.081 32.421 32.500 0.003 0.000 0.718 9 K HN 0.143 nan 8.250 nan 0.000 0.438 10 R N 0.968 121.471 120.500 0.005 0.000 2.096 10 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 10 R C 2.459 178.763 176.300 0.007 0.000 1.139 10 R CA 1.343 57.447 56.100 0.007 0.000 0.952 10 R CB -0.629 29.675 30.300 0.007 0.000 0.854 10 R HN 0.167 nan 8.270 nan 0.000 0.436 11 L N 0.312 121.539 121.223 0.006 0.000 2.012 11 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 11 L C 2.779 179.653 176.870 0.006 0.000 1.073 11 L CA 1.409 56.252 54.840 0.006 0.000 0.748 11 L CB -0.719 41.341 42.059 0.002 0.000 0.891 11 L HN 0.294 nan 8.230 nan 0.000 0.431 12 A N 0.124 122.946 122.820 0.003 0.000 1.892 12 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 12 A C 2.389 179.978 177.584 0.007 0.000 1.188 12 A CA 2.280 54.319 52.037 0.003 0.000 0.631 12 A CB -0.541 18.460 19.000 0.002 0.000 0.822 12 A HN 0.387 nan 8.150 nan 0.000 0.447 13 K N -0.377 120.028 120.400 0.008 0.000 2.026 13 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 13 K C 1.958 178.565 176.600 0.012 0.000 1.048 13 K CA 1.522 57.815 56.287 0.010 0.000 0.929 13 K CB -0.362 32.144 32.500 0.010 0.000 0.713 13 K HN 0.454 nan 8.250 nan 0.000 0.439 14 L N 1.030 122.261 121.223 0.013 0.000 2.043 14 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 14 L C 2.367 179.248 176.870 0.020 0.000 1.075 14 L CA 1.859 56.709 54.840 0.017 0.000 0.752 14 L CB -0.572 41.498 42.059 0.019 0.000 0.891 14 L HN 0.416 nan 8.230 nan 0.000 0.432 15 D N -0.206 120.204 120.400 0.017 0.000 2.144 15 D HA -0.245 4.395 4.640 -0.000 0.000 0.199 15 D C 1.892 178.203 176.300 0.019 0.000 0.984 15 D CA 1.635 55.646 54.000 0.019 0.000 0.834 15 D CB -0.070 40.737 40.800 0.011 0.000 0.955 15 D HN 0.256 nan 8.370 nan 0.000 0.465 16 N N -1.030 117.679 118.700 0.015 0.000 2.188 16 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 16 N C 1.681 177.198 175.510 0.013 0.000 1.018 16 N CA 0.504 53.563 53.050 0.014 0.000 0.858 16 N CB 0.056 38.551 38.487 0.013 0.000 0.989 16 N HN 0.276 nan 8.380 nan 0.000 0.426 17 Q N 0.010 119.818 119.800 0.013 0.000 2.364 17 Q HA -0.087 4.253 4.340 -0.000 0.000 0.209 17 Q C 0.389 176.395 176.000 0.009 0.000 0.977 17 Q CA 0.571 56.380 55.803 0.010 0.000 0.885 17 Q CB -0.306 28.439 28.738 0.012 0.000 0.941 17 Q HN 0.391 nan 8.270 nan 0.000 0.464 18 N N 1.413 120.123 118.700 0.017 0.000 3.091 18 N HA 0.029 4.769 4.740 -0.000 0.000 0.301 18 N C -1.109 174.413 175.510 0.019 0.000 1.325 18 N CA -0.393 52.670 53.050 0.023 0.000 1.143 18 N CB 0.338 38.848 38.487 0.038 0.000 1.450 18 N HN 0.092 nan 8.380 nan 0.000 0.542 19 S N -0.449 115.253 115.700 0.004 0.000 2.599 19 S HA 0.422 4.892 4.470 -0.000 0.000 0.294 19 S C -0.028 174.557 174.600 -0.024 0.000 1.094 19 S CA -1.146 57.053 58.200 -0.002 0.000 0.931 19 S CB 1.814 65.014 63.200 0.001 0.000 1.093 19 S HN 0.439 nan 8.310 nan 0.000 0.488 20 R N 0.164 120.647 120.500 -0.029 0.000 2.861 20 R HA 0.282 4.622 4.340 -0.000 0.000 0.268 20 R C -0.876 175.370 176.300 -0.090 0.000 1.027 20 R CA -0.551 55.516 56.100 -0.054 0.000 1.163 20 R CB -0.176 30.097 30.300 -0.045 0.000 1.060 20 R HN 0.428 nan 8.270 nan 0.000 0.483 21 V N 4.137 123.977 119.914 -0.125 0.000 2.372 21 V HA 0.150 4.270 4.120 -0.000 0.000 0.261 21 V C -1.657 174.293 176.094 -0.239 0.000 1.055 21 V CA -1.653 60.535 62.300 -0.185 0.000 0.930 21 V CB 0.414 32.123 31.823 -0.190 0.000 1.031 21 V HN 0.857 nan 8.190 nan 0.000 0.479 22 P HA -0.184 nan 4.420 nan 0.000 0.263 22 P C 0.960 178.017 177.300 -0.405 0.000 1.145 22 P CA 0.845 63.714 63.100 -0.386 0.000 0.755 22 P CB 0.576 31.867 31.700 -0.682 0.000 0.746 23 A N 6.057 128.782 122.820 -0.158 0.000 1.940 23 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 23 A C 2.066 179.640 177.584 -0.017 0.000 1.190 23 A CA 2.118 54.125 52.037 -0.050 0.000 0.647 23 A CB -1.574 17.458 19.000 0.053 0.000 0.821 23 A HN 0.833 nan 8.150 nan 0.000 0.457 24 W N -0.259 121.039 121.300 -0.004 0.000 2.388 24 W HA -0.059 4.601 4.660 -0.000 0.000 0.294 24 W C 1.475 177.992 176.519 -0.003 0.000 1.212 24 W CA 1.152 58.495 57.345 -0.003 0.000 1.271 24 W CB -1.490 27.969 29.460 -0.002 0.000 1.126 24 W HN 0.122 nan 8.180 nan 0.000 0.535 25 V N 2.609 122.205 119.914 -0.530 0.000 2.453 25 V HA -0.381 3.739 4.120 -0.000 0.000 0.252 25 V C 2.825 178.834 176.094 -0.141 0.000 1.068 25 V CA 2.413 64.457 62.300 -0.427 0.000 1.070 25 V CB -0.829 30.599 31.823 -0.658 0.000 0.664 25 V HN 0.117 nan 8.190 nan 0.000 0.461 26 M N -0.826 118.701 119.600 -0.121 0.000 2.065 26 M HA -0.178 4.302 4.480 -0.000 0.000 0.259 26 M C 2.231 178.531 176.300 -0.000 0.000 1.069 26 M CA 2.059 57.325 55.300 -0.057 0.000 1.110 26 M CB -1.070 31.503 32.600 -0.046 0.000 1.328 26 M HN 0.310 nan 8.290 nan 0.000 0.405 27 L N -0.321 120.928 121.223 0.043 0.000 2.044 27 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 27 L C 2.630 179.546 176.870 0.076 0.000 1.075 27 L CA 1.152 56.031 54.840 0.064 0.000 0.747 27 L CB -0.771 41.342 42.059 0.091 0.000 0.903 27 L HN 0.314 nan 8.230 nan 0.000 0.435 28 K N 0.185 120.659 120.400 0.123 0.000 2.160 28 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 28 K C 1.575 178.219 176.600 0.074 0.000 1.047 28 K CA 1.847 58.212 56.287 0.131 0.000 0.930 28 K CB -0.025 32.618 32.500 0.239 0.000 0.720 28 K HN 0.439 nan 8.250 nan 0.000 0.450 29 T N -2.130 112.450 114.554 0.042 0.000 3.186 29 T HA 0.099 4.449 4.350 -0.000 0.000 0.257 29 T C -0.185 174.524 174.700 0.014 0.000 1.029 29 T CA -0.124 61.987 62.100 0.020 0.000 0.916 29 T CB 0.106 68.970 68.868 -0.006 0.000 1.041 29 T HN 0.158 nan 8.240 nan 0.000 0.562 30 D N 2.326 122.738 120.400 0.021 0.000 2.751 30 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 30 D C 0.620 176.924 176.300 0.006 0.000 1.149 30 D CA 0.908 54.917 54.000 0.016 0.000 0.682 30 D CB -0.992 39.817 40.800 0.015 0.000 1.068 30 D HN 0.693 nan 8.370 nan 0.000 0.429 31 R N -2.081 118.419 120.500 -0.001 0.000 3.989 31 R HA -0.258 4.082 4.340 -0.000 0.000 0.377 31 R C 0.919 177.211 176.300 -0.014 0.000 1.158 31 R CA 1.491 57.583 56.100 -0.012 0.000 1.035 31 R CB -1.780 28.516 30.300 -0.007 0.000 1.557 31 R HN 0.401 nan 8.270 nan 0.000 0.551 32 E N 0.181 120.376 120.200 -0.009 0.000 2.478 32 E HA -0.004 4.346 4.350 -0.000 0.000 0.198 32 E C -0.046 176.546 176.600 -0.012 0.000 1.046 32 E CA 0.735 57.133 56.400 -0.004 0.000 0.870 32 E CB 0.419 30.121 29.700 0.003 0.000 0.818 32 E HN 0.062 nan 8.360 nan 0.000 0.527 33 V N 1.348 121.241 119.914 -0.035 0.000 2.409 33 V HA 0.135 4.255 4.120 -0.000 0.000 0.290 33 V C 0.056 176.093 176.094 -0.095 0.000 1.017 33 V CA -0.346 61.916 62.300 -0.064 0.000 0.841 33 V CB 1.385 33.161 31.823 -0.077 0.000 1.003 33 V HN 0.080 nan 8.190 nan 0.000 0.426 34 Q N 2.533 122.267 119.800 -0.110 0.000 2.519 34 Q HA 0.307 4.647 4.340 -0.000 0.000 0.248 34 Q C 0.215 176.120 176.000 -0.159 0.000 0.804 34 Q CA -0.339 55.394 55.803 -0.116 0.000 0.979 34 Q CB 1.020 29.712 28.738 -0.076 0.000 1.282 34 Q HN 0.558 nan 8.270 nan 0.000 0.558 35 R N 2.149 122.511 120.500 -0.229 0.000 2.308 35 R HA 0.197 4.537 4.340 -0.000 0.000 0.305 35 R C -0.233 175.784 176.300 -0.471 0.000 1.053 35 R CA -0.270 55.637 56.100 -0.322 0.000 0.957 35 R CB 0.348 30.452 30.300 -0.326 0.000 1.022 35 R HN 0.010 nan 8.270 nan 0.000 0.461 36 N N 2.153 120.686 118.700 -0.278 0.000 2.555 36 N HA -0.019 4.721 4.740 -0.000 0.000 0.244 36 N C -0.418 175.002 175.510 -0.150 0.000 1.114 36 N CA 0.022 52.954 53.050 -0.197 0.000 0.963 36 N CB 0.207 38.635 38.487 -0.099 0.000 1.276 36 N HN 0.608 nan 8.380 nan 0.000 0.510 37 H N 1.861 120.919 119.070 -0.020 0.000 2.571 37 H HA 0.034 4.590 4.556 0.000 0.000 0.283 37 H C 0.224 175.546 175.328 -0.010 0.000 1.075 37 H CA 0.731 56.770 56.048 -0.015 0.000 1.191 37 H CB 0.426 30.179 29.762 -0.015 0.000 1.309 37 H HN 0.373 nan 8.280 nan 0.000 0.628 38 K N 0.723 121.162 120.400 0.065 0.000 3.012 38 K HA 0.171 4.491 4.320 -0.000 0.000 0.207 38 K C -0.416 176.201 176.600 0.028 0.000 1.130 38 K CA -0.267 56.047 56.287 0.045 0.000 1.021 38 K CB 0.881 33.403 32.500 0.036 0.000 0.736 38 K HN 0.160 nan 8.250 nan 0.000 0.448 39 R N 1.615 122.130 120.500 0.025 0.000 2.347 39 R HA 0.190 4.530 4.340 -0.000 0.000 0.304 39 R C 0.030 176.354 176.300 0.040 0.000 1.072 39 R CA 0.032 56.148 56.100 0.027 0.000 0.980 39 R CB 0.712 31.022 30.300 0.017 0.000 0.986 39 R HN 0.029 nan 8.270 nan 0.000 0.448 40 R N 2.827 123.358 120.500 0.052 0.000 2.371 40 R HA 0.117 4.457 4.340 -0.000 0.000 0.312 40 R C -1.100 175.252 176.300 0.088 0.000 0.980 40 R CA -0.752 55.383 56.100 0.060 0.000 0.867 40 R CB 0.614 30.941 30.300 0.045 0.000 1.163 40 R HN 0.620 nan 8.270 nan 0.000 0.492 41 H N 4.154 123.208 119.070 -0.028 0.000 2.629 41 H HA 0.028 4.584 4.556 -0.000 0.000 0.357 41 H C 1.066 176.360 175.328 -0.057 0.000 1.121 41 H CA 0.116 56.118 56.048 -0.076 0.000 1.406 41 H CB 0.615 30.252 29.762 -0.209 0.000 1.456 41 H HN 0.717 nan 8.280 nan 0.000 0.579 42 W N 4.485 125.425 121.300 -0.600 0.000 2.358 42 W HA -0.109 4.551 4.660 0.000 0.000 0.303 42 W C 1.399 177.793 176.519 -0.209 0.000 1.208 42 W CA 0.889 58.024 57.345 -0.350 0.000 1.274 42 W CB -0.430 28.827 29.460 -0.338 0.000 1.138 42 W HN 0.569 nan 8.180 nan 0.000 0.515 43 R N 0.785 120.644 120.500 -1.068 0.000 2.055 43 R HA 0.035 4.375 4.340 -0.000 0.000 0.221 43 R C 2.755 178.934 176.300 -0.202 0.000 1.154 43 R CA 0.950 56.647 56.100 -0.671 0.000 0.975 43 R CB -0.243 29.293 30.300 -1.273 0.000 0.869 43 R HN -0.038 nan 8.270 nan 0.000 0.437 44 R N 0.205 120.691 120.500 -0.024 0.000 2.152 44 R HA -0.000 4.340 4.340 -0.000 0.000 0.232 44 R C 0.437 176.723 176.300 -0.023 0.000 1.117 44 R CA 0.745 56.816 56.100 -0.048 0.000 0.981 44 R CB -0.122 30.118 30.300 -0.101 0.000 0.870 44 R HN 0.277 nan 8.270 nan 0.000 0.451 45 N N 0.194 118.892 118.700 -0.003 0.000 2.592 45 N HA 0.126 4.866 4.740 -0.000 0.000 0.292 45 N C -1.293 174.225 175.510 0.014 0.000 1.260 45 N CA -0.410 52.645 53.050 0.008 0.000 0.910 45 N CB 1.490 39.993 38.487 0.026 0.000 1.257 45 N HN -0.068 nan 8.380 nan 0.000 0.569 46 D N 0.538 120.949 120.400 0.019 0.000 2.696 46 D HA 0.151 4.791 4.640 -0.000 0.000 0.251 46 D C -0.753 175.562 176.300 0.025 0.000 1.188 46 D CA -0.249 53.766 54.000 0.024 0.000 0.876 46 D CB 1.567 42.378 40.800 0.018 0.000 1.334 46 D HN 0.489 nan 8.370 nan 0.000 0.540 47 T N 1.190 115.762 114.554 0.030 0.000 2.897 47 T HA 0.291 4.641 4.350 -0.000 0.000 0.294 47 T C 0.340 175.052 174.700 0.021 0.000 1.004 47 T CA -0.745 61.370 62.100 0.026 0.000 1.106 47 T CB 1.262 70.147 68.868 0.029 0.000 0.949 47 T HN 0.119 nan 8.240 nan 0.000 0.520 48 D N 1.945 122.355 120.400 0.017 0.000 2.378 48 D HA 0.355 4.995 4.640 -0.000 0.000 0.238 48 D C 0.650 176.958 176.300 0.013 0.000 1.180 48 D CA 0.774 54.782 54.000 0.014 0.000 0.895 48 D CB 0.194 41.001 40.800 0.011 0.000 1.192 48 D HN 0.849 nan 8.370 nan 0.000 0.438 49 E N 0.000 120.207 120.200 0.011 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.010 0.000 0.976 49 E CB 0.000 29.706 29.700 0.010 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440