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 3jyw_1_1 DATA FIRST_RESID 3 DATA SEQUENCE AQKSFRIKQK MAKAKKQNRP LPQWIRLRTN NTIRYNAKRR NWRRTKMN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.567 177.584 -0.028 0.000 1.274 3 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 3 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 4 Q N 0.701 120.478 119.800 -0.038 0.000 2.322 4 Q HA 0.533 4.873 4.340 -0.000 0.000 0.265 4 Q C -1.020 174.937 176.000 -0.072 0.000 0.985 4 Q CA -0.481 55.289 55.803 -0.056 0.000 0.849 4 Q CB 1.110 29.812 28.738 -0.060 0.000 1.274 4 Q HN 0.583 nan 8.270 nan 0.000 0.449 5 K N 1.384 121.731 120.400 -0.088 0.000 2.143 5 K HA 0.299 4.619 4.320 -0.000 0.000 0.272 5 K C 0.167 176.655 176.600 -0.187 0.000 1.001 5 K CA -0.370 55.855 56.287 -0.102 0.000 0.915 5 K CB 1.456 33.912 32.500 -0.074 0.000 1.047 5 K HN 0.739 nan 8.250 nan 0.000 0.458 6 S N 1.142 116.725 115.700 -0.195 0.000 2.481 6 S HA 0.264 4.734 4.470 -0.000 0.000 0.267 6 S C 0.952 175.340 174.600 -0.353 0.000 1.174 6 S CA -0.374 57.621 58.200 -0.341 0.000 1.027 6 S CB -0.063 63.034 63.200 -0.172 0.000 1.117 6 S HN 0.508 nan 8.310 nan 0.000 0.495 7 F N 0.576 120.528 119.950 0.003 0.000 2.148 7 F HA 0.336 4.863 4.527 -0.000 0.000 0.285 7 F C 2.659 178.461 175.800 0.003 0.000 1.092 7 F CA 0.234 58.236 58.000 0.003 0.000 1.218 7 F CB -0.126 38.876 39.000 0.002 0.000 1.059 7 F HN 0.218 nan 8.300 nan 0.000 0.490 8 R N 0.762 121.386 120.500 0.207 0.000 2.325 8 R HA 0.066 4.406 4.340 -0.000 0.000 0.214 8 R C 1.727 178.068 176.300 0.068 0.000 0.961 8 R CA 0.070 56.240 56.100 0.117 0.000 1.086 8 R CB -0.068 30.289 30.300 0.095 0.000 1.037 8 R HN 0.374 nan 8.270 nan 0.000 0.493 9 I N 1.058 121.658 120.570 0.050 0.000 2.703 9 I HA -0.146 4.024 4.170 -0.000 0.000 0.259 9 I C 1.236 177.370 176.117 0.027 0.000 1.151 9 I CA 1.340 62.656 61.300 0.025 0.000 1.470 9 I CB 0.119 38.121 38.000 0.004 0.000 1.112 9 I HN 0.061 nan 8.210 nan 0.000 0.437 10 K N 0.314 120.735 120.400 0.035 0.000 2.097 10 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 10 K C 1.784 178.404 176.600 0.033 0.000 1.050 10 K CA 1.301 57.607 56.287 0.031 0.000 0.938 10 K CB -0.010 32.514 32.500 0.041 0.000 0.718 10 K HN 0.276 nan 8.250 nan 0.000 0.442 11 Q N 0.535 120.358 119.800 0.038 0.000 2.408 11 Q HA 0.075 4.415 4.340 -0.000 0.000 0.205 11 Q C 1.274 177.290 176.000 0.026 0.000 0.919 11 Q CA 0.720 56.541 55.803 0.032 0.000 0.932 11 Q CB 0.418 29.176 28.738 0.032 0.000 1.058 11 Q HN 0.166 nan 8.270 nan 0.000 0.517 12 K N -0.466 119.950 120.400 0.027 0.000 2.103 12 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 12 K C 1.697 178.310 176.600 0.022 0.000 1.052 12 K CA 1.033 57.334 56.287 0.022 0.000 0.945 12 K CB 0.001 32.514 32.500 0.022 0.000 0.722 12 K HN 0.169 nan 8.250 nan 0.000 0.443 13 M N 0.844 120.458 119.600 0.023 0.000 2.200 13 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 13 M C 1.939 178.254 176.300 0.024 0.000 1.066 13 M CA 1.186 56.500 55.300 0.023 0.000 1.127 13 M CB -0.120 32.493 32.600 0.022 0.000 1.379 13 M HN 0.105 nan 8.290 nan 0.000 0.420 14 A N -0.386 122.448 122.820 0.023 0.000 1.930 14 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 14 A C 2.213 179.809 177.584 0.020 0.000 1.175 14 A CA 1.860 53.910 52.037 0.021 0.000 0.627 14 A CB -0.722 18.291 19.000 0.021 0.000 0.815 14 A HN 0.567 nan 8.150 nan 0.000 0.443 15 K N -0.189 120.223 120.400 0.019 0.000 2.057 15 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 15 K C 2.120 178.732 176.600 0.019 0.000 1.049 15 K CA 1.210 57.508 56.287 0.017 0.000 0.931 15 K CB -0.320 32.190 32.500 0.016 0.000 0.714 15 K HN 0.344 nan 8.250 nan 0.000 0.440 16 A N 1.221 124.054 122.820 0.022 0.000 1.898 16 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 16 A C 2.005 179.607 177.584 0.031 0.000 1.181 16 A CA 1.736 53.788 52.037 0.025 0.000 0.620 16 A CB -0.381 18.635 19.000 0.026 0.000 0.819 16 A HN 0.240 nan 8.150 nan 0.000 0.442 17 K N 0.303 120.722 120.400 0.033 0.000 2.296 17 K HA 0.015 4.335 4.320 -0.000 0.000 0.200 17 K C 1.810 178.429 176.600 0.032 0.000 1.048 17 K CA 1.462 57.772 56.287 0.037 0.000 0.966 17 K CB -0.215 32.307 32.500 0.036 0.000 0.754 17 K HN 0.471 nan 8.250 nan 0.000 0.466 18 K N 0.119 120.534 120.400 0.025 0.000 2.103 18 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 18 K C 1.473 178.087 176.600 0.023 0.000 1.052 18 K CA 1.102 57.402 56.287 0.022 0.000 0.945 18 K CB 0.133 32.642 32.500 0.016 0.000 0.722 18 K HN 0.207 nan 8.250 nan 0.000 0.443 19 Q N -0.191 119.623 119.800 0.024 0.000 2.444 19 Q HA -0.027 4.313 4.340 -0.000 0.000 0.206 19 Q C 0.811 176.829 176.000 0.031 0.000 0.948 19 Q CA 0.375 56.193 55.803 0.024 0.000 0.946 19 Q CB 0.077 28.827 28.738 0.021 0.000 1.027 19 Q HN 0.313 nan 8.270 nan 0.000 0.513 20 N N 0.276 118.997 118.700 0.036 0.000 2.521 20 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 20 N C -0.106 175.431 175.510 0.046 0.000 1.146 20 N CA -0.082 52.995 53.050 0.045 0.000 0.893 20 N CB 0.416 38.937 38.487 0.057 0.000 0.975 20 N HN 0.064 nan 8.380 nan 0.000 0.451 21 R N 0.966 121.490 120.500 0.039 0.000 2.649 21 R HA 0.202 4.542 4.340 -0.000 0.000 0.270 21 R C -2.030 174.295 176.300 0.042 0.000 1.105 21 R CA -1.321 54.803 56.100 0.039 0.000 1.193 21 R CB -0.087 30.232 30.300 0.033 0.000 1.120 21 R HN 0.121 nan 8.270 nan 0.000 0.561 22 P HA 0.044 nan 4.420 nan 0.000 0.274 22 P C -0.636 176.696 177.300 0.054 0.000 1.260 22 P CA -0.356 62.775 63.100 0.051 0.000 0.793 22 P CB 0.364 32.094 31.700 0.051 0.000 1.048 23 L N 1.136 122.397 121.223 0.063 0.000 2.453 23 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 23 L C -1.791 175.120 176.870 0.068 0.000 1.182 23 L CA -0.719 54.163 54.840 0.069 0.000 0.858 23 L CB -1.490 40.620 42.059 0.085 0.000 1.120 23 L HN 0.274 nan 8.230 nan 0.000 0.474 24 P HA 0.097 nan 4.420 nan 0.000 0.268 24 P C -0.165 177.201 177.300 0.110 0.000 1.205 24 P CA -0.152 63.003 63.100 0.091 0.000 0.771 24 P CB 0.451 32.209 31.700 0.096 0.000 0.858 25 Q N 0.826 120.702 119.800 0.126 0.000 2.403 25 Q HA -0.009 4.331 4.340 -0.000 0.000 0.203 25 Q C 1.136 177.216 176.000 0.134 0.000 0.932 25 Q CA 0.220 56.086 55.803 0.104 0.000 0.945 25 Q CB 0.074 28.862 28.738 0.084 0.000 1.045 25 Q HN 0.685 nan 8.270 nan 0.000 0.511 26 W N 0.919 122.218 121.300 -0.003 0.000 2.584 26 W HA -0.022 4.637 4.660 -0.000 0.000 0.264 26 W C 1.126 177.639 176.519 -0.010 0.000 1.264 26 W CA 0.654 57.996 57.345 -0.005 0.000 1.306 26 W CB 0.096 29.555 29.460 -0.003 0.000 1.110 26 W HN 0.120 nan 8.180 nan 0.000 0.606 27 I N 1.129 121.801 120.570 0.170 0.000 2.099 27 I HA -0.307 3.863 4.170 -0.000 0.000 0.239 27 I C 1.646 177.748 176.117 -0.024 0.000 1.066 27 I CA 1.579 62.930 61.300 0.085 0.000 1.324 27 I CB -0.559 37.477 38.000 0.059 0.000 1.037 27 I HN -0.254 nan 8.210 nan 0.000 0.401 28 R N 0.795 121.264 120.500 -0.052 0.000 3.081 28 R HA 0.235 4.575 4.340 -0.000 0.000 0.280 28 R C 1.008 177.234 176.300 -0.124 0.000 1.372 28 R CA -0.013 56.037 56.100 -0.084 0.000 1.242 28 R CB 0.078 30.333 30.300 -0.075 0.000 1.316 28 R HN 0.440 nan 8.270 nan 0.000 0.585 29 L N -0.806 120.295 121.223 -0.203 0.000 2.537 29 L HA 0.159 4.499 4.340 -0.000 0.000 0.224 29 L C 2.147 178.855 176.870 -0.270 0.000 1.065 29 L CA 0.209 54.876 54.840 -0.288 0.000 0.860 29 L CB 0.033 41.783 42.059 -0.515 0.000 1.086 29 L HN 0.129 nan 8.230 nan 0.000 0.482 30 R N 0.140 120.503 120.500 -0.228 0.000 2.062 30 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 30 R C 2.385 178.631 176.300 -0.090 0.000 1.125 30 R CA 1.886 57.904 56.100 -0.138 0.000 0.966 30 R CB -0.549 29.716 30.300 -0.059 0.000 0.861 30 R HN 0.407 nan 8.270 nan 0.000 0.433 31 T N -1.312 113.194 114.554 -0.081 0.000 2.814 31 T HA -0.031 4.319 4.350 -0.000 0.000 0.254 31 T C 0.455 175.113 174.700 -0.070 0.000 1.037 31 T CA 0.140 62.201 62.100 -0.065 0.000 1.143 31 T CB -0.167 68.664 68.868 -0.063 0.000 0.866 31 T HN 0.204 nan 8.240 nan 0.000 0.431 32 N N 3.123 121.774 118.700 -0.083 0.000 2.454 32 N HA -0.156 4.584 4.740 -0.000 0.000 0.280 32 N C -0.389 175.083 175.510 -0.063 0.000 1.515 32 N CA 0.751 53.755 53.050 -0.076 0.000 0.892 32 N CB -0.980 37.465 38.487 -0.070 0.000 0.892 32 N HN 0.594 nan 8.380 nan 0.000 0.475 33 N N -2.580 116.082 118.700 -0.064 0.000 1.712 33 N HA -0.189 4.551 4.740 -0.000 0.000 0.212 33 N C -0.167 175.301 175.510 -0.071 0.000 0.853 33 N CA 2.275 55.291 53.050 -0.056 0.000 4.255 33 N CB -1.283 37.179 38.487 -0.042 0.000 0.684 33 N HN 0.671 nan 8.380 nan 0.000 0.241 34 T N 4.216 118.727 114.554 -0.071 0.000 2.946 34 T HA 0.325 4.675 4.350 -0.000 0.000 0.311 34 T C 1.030 175.652 174.700 -0.131 0.000 1.063 34 T CA 0.008 62.060 62.100 -0.080 0.000 1.139 34 T CB 0.106 68.937 68.868 -0.062 0.000 0.994 34 T HN 0.360 nan 8.240 nan 0.000 0.547 35 I N 0.828 121.294 120.570 -0.173 0.000 2.556 35 I HA 0.452 4.622 4.170 -0.000 0.000 0.284 35 I C 0.161 176.072 176.117 -0.343 0.000 1.114 35 I CA -0.394 60.692 61.300 -0.357 0.000 1.418 35 I CB 0.354 38.095 38.000 -0.431 0.000 1.394 35 I HN 0.235 nan 8.210 nan 0.000 0.552 36 R N 5.763 126.009 120.500 -0.424 0.000 2.483 36 R HA 0.470 4.810 4.340 -0.000 0.000 0.303 36 R C -1.581 174.522 176.300 -0.329 0.000 0.987 36 R CA -0.836 55.108 56.100 -0.260 0.000 0.881 36 R CB 1.466 31.697 30.300 -0.115 0.000 1.177 36 R HN 0.628 nan 8.270 nan 0.000 0.451 37 Y N 0.831 121.139 120.300 0.013 0.000 2.528 37 Y HA 0.462 5.012 4.550 -0.000 0.000 0.335 37 Y C 0.530 176.437 175.900 0.012 0.000 1.093 37 Y CA -0.827 57.280 58.100 0.012 0.000 1.134 37 Y CB 1.657 40.121 38.460 0.008 0.000 1.253 37 Y HN 0.445 nan 8.280 nan 0.000 0.478 38 N N -0.191 118.638 118.700 0.215 0.000 3.091 38 N HA 0.817 5.557 4.740 -0.000 0.000 0.329 38 N C -1.586 173.972 175.510 0.080 0.000 1.430 38 N CA -0.826 52.292 53.050 0.114 0.000 0.755 38 N CB 1.742 40.288 38.487 0.099 0.000 1.626 38 N HN 0.573 nan 8.380 nan 0.000 0.614 39 A N -0.068 122.783 122.820 0.051 0.000 3.044 39 A HA 0.507 4.827 4.320 -0.000 0.000 0.289 39 A C -0.011 177.586 177.584 0.021 0.000 1.236 39 A CA -0.289 51.766 52.037 0.030 0.000 0.871 39 A CB -0.108 18.907 19.000 0.025 0.000 1.424 39 A HN 0.647 nan 8.150 nan 0.000 0.564 40 K N 0.329 120.741 120.400 0.020 0.000 2.775 40 K HA 0.435 4.755 4.320 -0.000 0.000 0.291 40 K C 0.836 177.443 176.600 0.012 0.000 2.450 40 K CA 0.231 56.526 56.287 0.014 0.000 1.301 40 K CB 0.055 32.564 32.500 0.016 0.000 2.963 40 K HN 0.512 nan 8.250 nan 0.000 0.554 41 R N -0.019 120.492 120.500 0.019 0.000 3.682 41 R HA -0.258 4.082 4.340 -0.000 0.000 0.519 41 R C -0.305 176.005 176.300 0.017 0.000 0.241 41 R CA 2.297 58.410 56.100 0.022 0.000 1.619 41 R CB -0.892 29.424 30.300 0.026 0.000 0.923 41 R HN 0.585 nan 8.270 nan 0.000 0.598 42 R N 0.434 120.944 120.500 0.015 0.000 3.329 42 R HA 0.148 4.488 4.340 -0.000 0.000 0.251 42 R C -2.074 174.230 176.300 0.007 0.000 1.023 42 R CA -0.357 55.748 56.100 0.009 0.000 1.009 42 R CB 0.968 31.285 30.300 0.028 0.000 1.250 42 R HN 0.643 nan 8.270 nan 0.000 0.518 43 N N 3.329 122.004 118.700 -0.042 0.000 2.292 43 N HA 0.263 5.003 4.740 -0.000 0.000 0.303 43 N C 0.720 176.150 175.510 -0.133 0.000 1.140 43 N CA -0.633 52.355 53.050 -0.103 0.000 0.788 43 N CB 0.921 39.275 38.487 -0.222 0.000 1.361 43 N HN 0.695 nan 8.380 nan 0.000 0.489 44 W N 2.807 124.107 121.300 -0.000 0.000 2.409 44 W HA 0.013 4.673 4.660 -0.000 0.000 0.299 44 W C 1.387 177.905 176.519 -0.002 0.000 1.203 44 W CA 0.360 57.705 57.345 -0.000 0.000 1.298 44 W CB -0.707 28.753 29.460 -0.000 0.000 1.127 44 W HN 0.513 nan 8.180 nan 0.000 0.528 45 R N 1.053 120.894 120.500 -1.098 0.000 2.115 45 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 45 R C 2.216 178.282 176.300 -0.390 0.000 1.100 45 R CA 1.344 56.928 56.100 -0.860 0.000 0.980 45 R CB -0.292 29.268 30.300 -1.234 0.000 0.875 45 R HN -0.099 nan 8.270 nan 0.000 0.445 46 R N -0.181 120.110 120.500 -0.349 0.000 1.654 46 R HA 0.182 4.522 4.340 -0.000 0.000 0.124 46 R C 0.453 176.682 176.300 -0.118 0.000 1.833 46 R CA 0.928 56.907 56.100 -0.202 0.000 1.809 46 R CB -1.400 28.786 30.300 -0.191 0.000 1.113 46 R HN 0.293 nan 8.270 nan 0.000 0.531 47 T N 1.144 115.645 114.554 -0.089 0.000 2.918 47 T HA 0.294 4.644 4.350 -0.000 0.000 0.302 47 T C 0.367 175.053 174.700 -0.024 0.000 1.045 47 T CA -0.389 61.683 62.100 -0.047 0.000 1.114 47 T CB 1.177 70.024 68.868 -0.035 0.000 0.965 47 T HN 0.044 nan 8.240 nan 0.000 0.540 48 K N 1.102 121.497 120.400 -0.009 0.000 2.526 48 K HA 0.539 4.859 4.320 -0.000 0.000 0.256 48 K C 0.599 177.204 176.600 0.009 0.000 1.035 48 K CA -1.190 55.101 56.287 0.008 0.000 1.011 48 K CB 0.501 33.006 32.500 0.009 0.000 1.343 48 K HN 0.675 nan 8.250 nan 0.000 0.510 49 M N -0.201 119.407 119.600 0.014 0.000 2.371 49 M HA 0.329 4.809 4.480 -0.000 0.000 0.301 49 M C -0.532 175.774 176.300 0.010 0.000 1.173 49 M CA 0.055 55.363 55.300 0.014 0.000 1.020 49 M CB 0.367 32.978 32.600 0.018 0.000 1.490 49 M HN 0.413 nan 8.290 nan 0.000 0.485 50 N N 0.000 118.706 118.700 0.010 0.000 1.763 50 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 50 N CA 0.000 53.055 53.050 0.009 0.000 0.885 50 N CB 0.000 38.491 38.487 0.007 0.000 1.341 50 N HN 0.000 nan 8.380 nan 0.000 0.667