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 1vou_1_3 DATA FIRST_RESID 2 DATA SEQUENCE AKDGPRIIVK MESSAGTGFY YTTTKNRRNT QAKLELKKYD PVAKKHVVFR DATA SEQUENCE EKK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 K N 0.367 120.768 120.400 0.003 0.000 0.899 3 K HA -0.118 4.202 4.320 -0.000 0.000 0.738 3 K C -0.886 175.717 176.600 0.005 0.000 2.413 3 K CA 1.767 58.056 56.287 0.003 0.000 1.634 3 K CB -0.273 32.229 32.500 0.003 0.000 2.677 3 K HN 1.133 nan 8.250 nan 0.000 0.297 4 D N -0.960 119.443 120.400 0.005 0.000 2.625 4 D HA 0.462 5.102 4.640 -0.000 0.000 0.203 4 D C -0.437 175.867 176.300 0.006 0.000 1.230 4 D CA 0.078 54.082 54.000 0.006 0.000 0.784 4 D CB 1.276 42.080 40.800 0.007 0.000 1.936 4 D HN 0.958 nan 8.370 nan 0.000 0.522 5 G N 2.073 110.877 108.800 0.006 0.000 2.588 5 G HA2 0.212 4.172 3.960 -0.000 0.000 0.239 5 G HA3 0.212 4.172 3.960 -0.000 0.000 0.239 5 G C -2.944 171.959 174.900 0.005 0.000 1.275 5 G CA -1.086 44.017 45.100 0.006 0.000 1.181 5 G HN 0.448 nan 8.290 nan 0.000 0.595 6 P HA 0.075 nan 4.420 nan 0.000 0.220 6 P C 0.629 177.932 177.300 0.004 0.000 1.000 6 P CA 0.809 63.912 63.100 0.005 0.000 1.063 6 P CB 0.459 32.162 31.700 0.005 0.000 1.023 7 R N 4.020 124.522 120.500 0.003 0.000 5.460 7 R HA 0.424 4.764 4.340 -0.000 0.000 0.090 7 R C -0.348 175.952 176.300 0.001 0.000 0.840 7 R CA -0.011 56.090 56.100 0.002 0.000 0.937 7 R CB -0.114 30.187 30.300 0.002 0.000 1.335 7 R HN 0.302 nan 8.270 nan 0.000 0.387 8 I N 0.945 121.515 120.570 0.001 0.000 3.023 8 I HA 0.464 4.634 4.170 -0.000 0.000 0.312 8 I C -0.416 175.701 176.117 0.001 0.000 1.056 8 I CA -1.216 60.084 61.300 0.000 0.000 1.033 8 I CB 1.459 39.458 38.000 -0.000 0.000 1.233 8 I HN 0.531 nan 8.210 nan 0.000 0.462 9 I N 2.112 122.682 120.570 0.000 0.000 9.119 9 I HA -0.205 3.965 4.170 -0.000 0.000 0.126 9 I C -1.402 174.717 176.117 0.003 0.000 1.866 9 I CA 0.370 61.671 61.300 0.001 0.000 2.042 9 I CB 0.007 38.009 38.000 0.003 0.000 3.955 9 I HN 0.451 nan 8.210 nan 0.000 0.171 10 V N 5.901 125.817 119.914 0.004 0.000 2.823 10 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 10 V C -0.676 175.426 176.094 0.014 0.000 1.072 10 V CA -0.489 61.815 62.300 0.007 0.000 0.937 10 V CB 2.069 33.894 31.823 0.004 0.000 1.013 10 V HN 0.694 nan 8.190 nan 0.000 0.430 11 K N 5.897 126.310 120.400 0.020 0.000 3.237 11 K HA 0.542 4.862 4.320 -0.000 0.000 0.197 11 K C -0.687 175.939 176.600 0.044 0.000 1.133 11 K CA -0.147 56.158 56.287 0.031 0.000 0.944 11 K CB 0.581 33.099 32.500 0.031 0.000 0.952 11 K HN 0.442 nan 8.250 nan 0.000 0.515 12 M N 0.499 120.122 119.600 0.040 0.000 2.598 12 M HA 0.419 4.899 4.480 -0.000 0.000 0.317 12 M C -0.197 176.144 176.300 0.069 0.000 1.201 12 M CA -0.496 54.833 55.300 0.048 0.000 0.971 12 M CB 1.230 33.846 32.600 0.027 0.000 1.657 12 M HN 0.312 nan 8.290 nan 0.000 0.470 13 E N 0.370 120.622 120.200 0.086 0.000 3.914 13 E HA 0.318 4.668 4.350 -0.000 0.000 0.241 13 E C -1.026 175.626 176.600 0.086 0.000 1.127 13 E CA -0.034 56.446 56.400 0.132 0.000 1.369 13 E CB 0.474 30.334 29.700 0.267 0.000 1.231 13 E HN 0.815 nan 8.360 nan 0.000 0.396 14 S N -0.035 115.696 115.700 0.052 0.000 3.269 14 S HA -0.210 4.260 4.470 -0.000 0.000 0.639 14 S C -0.511 174.060 174.600 -0.048 0.000 2.714 14 S CA 1.028 59.278 58.200 0.084 0.000 2.894 14 S CB -0.551 62.780 63.200 0.219 0.000 0.329 14 S HN 1.023 nan 8.310 nan 0.000 1.793 15 S N -1.119 114.629 115.700 0.081 0.000 2.605 15 S HA 0.610 5.080 4.470 -0.000 0.000 0.324 15 S C -0.971 173.531 174.600 -0.163 0.000 0.978 15 S CA -0.192 57.934 58.200 -0.123 0.000 0.864 15 S CB 0.820 63.926 63.200 -0.157 0.000 1.095 15 S HN 2.110 nan 8.310 nan 0.000 0.460 16 A N 2.263 124.829 122.820 -0.425 0.000 2.359 16 A HA 0.915 5.235 4.320 -0.000 0.000 0.303 16 A C 0.429 177.754 177.584 -0.432 0.000 1.066 16 A CA -0.309 51.337 52.037 -0.651 0.000 0.730 16 A CB 1.153 19.158 19.000 -1.658 0.000 1.211 16 A HN 1.886 nan 8.150 nan 0.000 0.439 17 G N 1.606 110.227 108.800 -0.299 0.000 2.365 17 G HA2 0.498 4.458 3.960 -0.000 0.000 0.249 17 G HA3 0.498 4.458 3.960 -0.000 0.000 0.249 17 G C 1.010 175.739 174.900 -0.286 0.000 1.288 17 G CA 1.052 46.024 45.100 -0.214 0.000 0.887 17 G HN 2.434 nan 8.290 nan 0.000 0.524 18 T N -1.640 112.757 114.554 -0.262 0.000 8.413 18 T HA -0.241 4.109 4.350 -0.000 0.000 0.334 18 T C 1.169 175.266 174.700 -1.006 0.000 1.928 18 T CA 1.855 63.729 62.100 -0.377 0.000 2.815 18 T CB -1.587 67.176 68.868 -0.176 0.000 2.611 18 T HN 1.945 nan 8.240 nan 0.000 1.239 19 G N 1.129 109.386 108.800 -0.905 0.000 4.649 19 G HA2 0.550 4.510 3.960 -0.000 0.000 0.312 19 G HA3 0.550 4.510 3.960 -0.000 0.000 0.312 19 G C -0.051 174.341 174.900 -0.848 0.000 1.403 19 G CA -0.894 43.667 45.100 -0.898 0.000 1.248 19 G HN 0.612 nan 8.290 nan 0.000 0.581 20 F N 0.802 120.660 119.950 -0.152 0.000 2.390 20 F HA 0.263 4.790 4.527 -0.000 0.000 0.339 20 F C 0.148 175.931 175.800 -0.028 0.000 1.161 20 F CA -0.445 57.499 58.000 -0.094 0.000 0.940 20 F CB -1.021 37.921 39.000 -0.098 0.000 1.022 20 F HN 0.282 nan 8.300 nan 0.000 0.572 21 Y N 1.117 121.494 120.300 0.128 0.000 2.393 21 Y HA 0.061 4.611 4.550 -0.000 0.000 0.320 21 Y C -0.406 175.714 175.900 0.367 0.000 1.241 21 Y CA -1.217 57.043 58.100 0.266 0.000 1.122 21 Y CB 1.023 39.636 38.460 0.256 0.000 1.322 21 Y HN 0.217 nan 8.280 nan 0.000 0.441 22 Y N 1.392 121.900 120.300 0.347 0.000 2.546 22 Y HA -0.058 4.492 4.550 -0.000 0.000 0.287 22 Y C 1.686 177.712 175.900 0.209 0.000 1.158 22 Y CA 1.480 59.726 58.100 0.245 0.000 1.307 22 Y CB 0.241 38.792 38.460 0.151 0.000 1.036 22 Y HN 0.903 nan 8.280 nan 0.000 0.532 23 T N -1.651 113.079 114.554 0.293 0.000 10.665 23 T HA -0.398 3.952 4.350 -0.000 0.000 0.384 23 T C 1.091 175.828 174.700 0.061 0.000 1.689 23 T CA 1.651 63.834 62.100 0.137 0.000 2.678 23 T CB -1.749 67.170 68.868 0.086 0.000 2.663 23 T HN 0.367 nan 8.240 nan 0.000 0.987 24 T N 2.131 116.759 114.554 0.125 0.000 3.866 24 T HA -0.250 4.100 4.350 -0.000 0.000 0.344 24 T C 0.157 174.875 174.700 0.031 0.000 0.760 24 T CA 2.665 64.812 62.100 0.078 0.000 1.852 24 T CB -1.541 67.336 68.868 0.015 0.000 1.891 24 T HN 1.487 nan 8.240 nan 0.000 0.783 25 T N -2.208 112.358 114.554 0.020 0.000 2.901 25 T HA 0.843 5.193 4.350 -0.000 0.000 0.293 25 T C -0.541 174.155 174.700 -0.007 0.000 1.084 25 T CA -1.059 61.036 62.100 -0.008 0.000 1.008 25 T CB 2.422 71.265 68.868 -0.041 0.000 1.170 25 T HN 0.194 nan 8.240 nan 0.000 0.509 26 K N 0.062 120.453 120.400 -0.015 0.000 1.995 26 K HA 0.759 5.079 4.320 -0.000 0.000 0.244 26 K C 0.036 176.620 176.600 -0.026 0.000 1.045 26 K CA -0.415 55.865 56.287 -0.013 0.000 0.905 26 K CB 1.018 33.518 32.500 0.000 0.000 1.543 26 K HN 0.844 nan 8.250 nan 0.000 0.609 27 N N -1.364 117.325 118.700 -0.019 0.000 2.648 27 N HA 0.313 5.053 4.740 -0.000 0.000 0.373 27 N C -1.367 174.133 175.510 -0.016 0.000 0.821 27 N CA -0.600 52.436 53.050 -0.023 0.000 1.805 27 N CB 0.467 38.936 38.487 -0.031 0.000 0.793 27 N HN 0.263 nan 8.380 nan 0.000 1.770 28 R N -0.961 119.531 120.500 -0.014 0.000 3.570 28 R HA 0.304 4.644 4.340 -0.000 0.000 0.270 28 R C -1.357 174.938 176.300 -0.009 0.000 0.980 28 R CA -0.466 55.629 56.100 -0.009 0.000 0.944 28 R CB 0.422 30.716 30.300 -0.009 0.000 1.278 28 R HN 0.331 nan 8.270 nan 0.000 0.549 29 R N 1.600 122.097 120.500 -0.005 0.000 2.387 29 R HA -0.066 4.274 4.340 -0.000 0.000 0.203 29 R C 0.305 176.601 176.300 -0.005 0.000 1.121 29 R CA 0.765 56.863 56.100 -0.004 0.000 1.129 29 R CB -0.421 29.879 30.300 -0.001 0.000 0.905 29 R HN 0.403 nan 8.270 nan 0.000 0.477 30 N N 0.530 119.226 118.700 -0.008 0.000 2.018 30 N HA -0.148 4.592 4.740 -0.000 0.000 0.196 30 N C 1.162 176.667 175.510 -0.008 0.000 1.043 30 N CA 1.826 54.871 53.050 -0.008 0.000 0.856 30 N CB -0.474 38.006 38.487 -0.011 0.000 1.042 30 N HN 0.310 nan 8.380 nan 0.000 0.423 31 T N -0.548 114.000 114.554 -0.010 0.000 2.726 31 T HA 0.074 4.424 4.350 -0.000 0.000 0.294 31 T C 0.304 175.000 174.700 -0.007 0.000 1.013 31 T CA -0.869 61.225 62.100 -0.010 0.000 0.996 31 T CB 0.362 69.222 68.868 -0.013 0.000 1.016 31 T HN 0.033 nan 8.240 nan 0.000 0.529 32 Q N 0.232 120.028 119.800 -0.006 0.000 2.450 32 Q HA 0.365 4.705 4.340 -0.000 0.000 0.294 32 Q C 0.201 176.200 176.000 -0.002 0.000 1.129 32 Q CA -0.030 55.771 55.803 -0.003 0.000 0.970 32 Q CB -0.348 28.388 28.738 -0.003 0.000 1.294 32 Q HN 0.954 nan 8.270 nan 0.000 0.453 33 A N 1.068 123.889 122.820 0.000 0.000 2.281 33 A HA 0.550 4.870 4.320 -0.000 0.000 0.329 33 A C 0.474 178.061 177.584 0.004 0.000 1.122 33 A CA -0.114 51.925 52.037 0.003 0.000 0.850 33 A CB 0.661 19.663 19.000 0.003 0.000 1.207 33 A HN 0.652 nan 8.150 nan 0.000 0.495 34 K N -1.557 118.847 120.400 0.006 0.000 11.134 34 K HA -0.247 4.073 4.320 -0.000 0.000 0.527 34 K C 0.506 177.110 176.600 0.007 0.000 0.391 34 K CA 2.007 58.298 56.287 0.007 0.000 1.928 34 K CB -2.192 30.312 32.500 0.006 0.000 0.781 34 K HN 0.926 nan 8.250 nan 0.000 1.243 35 L N 1.664 122.890 121.223 0.005 0.000 2.499 35 L HA 0.157 4.497 4.340 -0.000 0.000 0.281 35 L C -0.111 176.762 176.870 0.005 0.000 1.234 35 L CA 0.504 55.347 54.840 0.005 0.000 0.839 35 L CB 0.453 42.514 42.059 0.003 0.000 1.104 35 L HN 0.358 nan 8.230 nan 0.000 0.500 36 E N 4.290 124.494 120.200 0.007 0.000 2.675 36 E HA 0.151 4.501 4.350 -0.000 0.000 0.388 36 E C -1.504 175.103 176.600 0.011 0.000 1.064 36 E CA -0.425 55.978 56.400 0.006 0.000 0.749 36 E CB 0.369 30.073 29.700 0.007 0.000 1.534 36 E HN 0.449 nan 8.360 nan 0.000 0.388 37 L N 2.128 123.355 121.223 0.008 0.000 2.483 37 L HA 0.233 4.573 4.340 -0.000 0.000 0.276 37 L C 1.109 177.984 176.870 0.008 0.000 1.213 37 L CA 0.951 55.799 54.840 0.013 0.000 0.843 37 L CB 0.285 42.347 42.059 0.005 0.000 1.107 37 L HN 0.282 nan 8.230 nan 0.000 0.487 38 K N 1.789 122.204 120.400 0.025 0.000 1.944 38 K HA 0.628 4.948 4.320 -0.000 0.000 0.252 38 K C -0.669 175.950 176.600 0.031 0.000 0.834 38 K CA -0.704 55.591 56.287 0.013 0.000 0.691 38 K CB 1.740 34.247 32.500 0.011 0.000 1.738 38 K HN 0.620 nan 8.250 nan 0.000 0.540 39 K N -1.227 119.201 120.400 0.047 0.000 1.837 39 K HA 0.223 4.543 4.320 -0.000 0.000 0.274 39 K C -1.261 175.420 176.600 0.134 0.000 0.572 39 K CA -0.724 55.597 56.287 0.056 0.000 0.405 39 K CB 0.491 32.961 32.500 -0.050 0.000 1.832 39 K HN 0.340 nan 8.250 nan 0.000 0.614 40 Y N 1.791 122.035 120.300 -0.093 0.000 2.526 40 Y HA -0.207 4.343 4.550 -0.000 0.000 0.022 40 Y C -0.600 175.499 175.900 0.332 0.000 1.721 40 Y CA 0.671 58.808 58.100 0.061 0.000 1.405 40 Y CB -0.518 37.848 38.460 -0.157 0.000 2.052 40 Y HN 0.784 nan 8.280 nan 0.000 0.257 41 D N 6.698 126.935 120.400 -0.271 0.000 2.478 41 D HA 0.263 4.903 4.640 -0.000 0.000 0.234 41 D C -1.917 174.151 176.300 -0.386 0.000 1.154 41 D CA 0.256 54.001 54.000 -0.425 0.000 0.874 41 D CB 0.830 41.348 40.800 -0.471 0.000 1.198 41 D HN 0.388 nan 8.370 nan 0.000 0.455 42 P HA 0.068 nan 4.420 nan 0.000 0.289 42 P C 1.023 178.426 177.300 0.173 0.000 1.319 42 P CA 0.373 63.628 63.100 0.258 0.000 0.803 42 P CB -0.159 31.595 31.700 0.089 0.000 2.062 43 V N -1.455 118.483 119.914 0.040 0.000 2.219 43 V HA 0.078 4.198 4.120 -0.000 0.000 0.248 43 V C 1.572 177.676 176.094 0.018 0.000 1.053 43 V CA 2.623 64.912 62.300 -0.018 0.000 1.009 43 V CB -2.109 29.642 31.823 -0.119 0.000 0.636 43 V HN 0.736 nan 8.190 nan 0.000 0.445 44 A N -2.082 120.717 122.820 -0.034 0.000 4.391 44 A HA 0.492 4.812 4.320 -0.000 0.000 0.109 44 A C 0.651 178.188 177.584 -0.079 0.000 1.284 44 A CA 0.465 52.474 52.037 -0.046 0.000 2.301 44 A CB -0.410 18.577 19.000 -0.022 0.000 2.837 44 A HN 0.363 nan 8.150 nan 0.000 1.237 45 K N -1.549 118.811 120.400 -0.066 0.000 6.395 45 K HA -0.265 4.055 4.320 -0.000 0.000 0.314 45 K C 1.199 177.739 176.600 -0.099 0.000 0.630 45 K CA 2.621 58.867 56.287 -0.068 0.000 1.058 45 K CB -1.135 31.326 32.500 -0.065 0.000 0.792 45 K HN 0.578 nan 8.250 nan 0.000 0.909 46 K N -2.582 117.747 120.400 -0.118 0.000 2.644 46 K HA 0.305 4.625 4.320 -0.000 0.000 0.231 46 K C 1.478 177.869 176.600 -0.349 0.000 1.493 46 K CA 0.741 56.920 56.287 -0.179 0.000 0.836 46 K CB 0.271 32.739 32.500 -0.053 0.000 1.853 46 K HN 0.467 nan 8.250 nan 0.000 0.390 47 H N -0.868 118.194 119.070 -0.013 0.000 3.337 47 H HA 0.177 4.733 4.556 -0.000 0.000 0.222 47 H C 0.314 175.686 175.328 0.073 0.000 0.942 47 H CA 0.444 56.501 56.048 0.015 0.000 1.006 47 H CB 0.859 30.642 29.762 0.034 0.000 1.252 47 H HN -0.035 nan 8.280 nan 0.000 0.624 48 V N 0.815 120.804 119.914 0.124 0.000 3.821 48 V HA -0.367 3.753 4.120 -0.000 0.000 0.543 48 V C 1.747 177.866 176.094 0.042 0.000 0.683 48 V CA 0.958 63.261 62.300 0.005 0.000 2.109 48 V CB -0.429 31.295 31.823 -0.165 0.000 2.500 48 V HN 0.101 nan 8.190 nan 0.000 0.521 49 V N 1.458 121.319 119.914 -0.087 0.000 2.288 49 V HA -0.087 4.033 4.120 -0.000 0.000 0.229 49 V C 0.944 177.088 176.094 0.085 0.000 0.983 49 V CA 2.193 64.461 62.300 -0.053 0.000 1.006 49 V CB -0.719 31.020 31.823 -0.140 0.000 0.660 49 V HN 1.558 nan 8.190 nan 0.000 0.490 50 F N 0.299 120.239 119.950 -0.017 0.000 2.099 50 F HA -0.162 4.365 4.527 -0.000 0.000 0.440 50 F C 0.845 176.642 175.800 -0.005 0.000 1.200 50 F CA 0.870 58.870 58.000 -0.000 0.000 1.429 50 F CB -0.618 38.409 39.000 0.045 0.000 2.257 50 F HN 0.280 nan 8.300 nan 0.000 0.732 51 R N -0.135 120.456 120.500 0.152 0.000 2.495 51 R HA 0.237 4.577 4.340 -0.000 0.000 0.299 51 R C -0.314 176.018 176.300 0.054 0.000 0.902 51 R CA -0.362 55.785 56.100 0.078 0.000 1.103 51 R CB 0.620 30.941 30.300 0.035 0.000 1.750 51 R HN 0.554 nan 8.270 nan 0.000 0.480 52 E N 0.058 120.294 120.200 0.059 0.000 8.367 52 E HA -0.244 4.106 4.350 -0.000 0.000 0.467 52 E C 0.009 176.610 176.600 0.001 0.000 0.968 52 E CA 1.246 57.660 56.400 0.024 0.000 1.684 52 E CB -0.094 29.624 29.700 0.029 0.000 0.997 52 E HN 0.146 nan 8.360 nan 0.000 0.275 53 K N 0.465 120.858 120.400 -0.012 0.000 3.114 53 K HA 0.205 4.525 4.320 -0.000 0.000 0.265 53 K C -0.574 176.025 176.600 -0.001 0.000 2.535 53 K CA 0.588 56.871 56.287 -0.008 0.000 1.519 53 K CB -0.016 32.475 32.500 -0.016 0.000 2.789 53 K HN 0.285 nan 8.250 nan 0.000 0.450 54 K N 0.000 120.397 120.400 -0.005 0.000 0.000 54 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 54 K CA 0.000 56.301 56.287 0.023 0.000 0.000 54 K CB 0.000 32.520 32.500 0.034 0.000 0.000 54 K HN 0.000 nan 8.250 nan 0.000 0.000