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 3lcz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 V N 0.884 120.795 119.914 -0.006 0.000 2.427 2 V HA 0.045 4.165 4.120 0.000 0.000 0.248 2 V C 0.876 176.965 176.094 -0.008 0.000 1.051 2 V CA 1.520 63.815 62.300 -0.008 0.000 1.048 2 V CB -0.274 31.542 31.823 -0.010 0.000 0.666 2 V HN 0.640 nan 8.190 nan 0.000 0.456 3 I N 0.066 120.632 120.570 -0.006 0.000 2.476 3 I HA 0.575 4.745 4.170 0.000 0.000 0.281 3 I C -0.052 176.064 176.117 -0.001 0.000 1.040 3 I CA -0.267 61.030 61.300 -0.005 0.000 1.094 3 I CB 1.408 39.404 38.000 -0.006 0.000 1.219 3 I HN 0.114 nan 8.210 nan 0.000 0.450 4 A N 4.084 126.904 122.820 -0.001 0.000 2.247 4 A HA 0.558 4.878 4.320 0.000 0.000 0.313 4 A C 1.185 178.771 177.584 0.002 0.000 1.109 4 A CA -0.256 51.781 52.037 0.001 0.000 0.890 4 A CB 0.601 19.601 19.000 -0.000 0.000 1.239 4 A HN 0.652 nan 8.150 nan 0.000 0.506 5 T N 0.739 115.295 114.554 0.004 0.000 2.684 5 T HA -0.179 4.171 4.350 0.000 0.000 0.267 5 T C 1.378 176.080 174.700 0.004 0.000 1.036 5 T CA 2.323 64.426 62.100 0.005 0.000 1.148 5 T CB -0.541 68.331 68.868 0.006 0.000 0.863 5 T HN 0.901 nan 8.240 nan 0.000 0.436 6 D N 1.306 121.707 120.400 0.002 0.000 2.309 6 D HA -0.117 4.523 4.640 0.000 0.000 0.212 6 D C 1.399 177.699 176.300 -0.000 0.000 0.968 6 D CA 0.808 54.808 54.000 0.001 0.000 0.882 6 D CB -0.462 40.338 40.800 0.000 0.000 0.918 6 D HN 0.263 nan 8.370 nan 0.000 0.503 7 D N -0.401 119.998 120.400 -0.001 0.000 2.317 7 D HA 0.051 4.691 4.640 0.000 0.000 0.211 7 D C 1.880 178.178 176.300 -0.003 0.000 0.966 7 D CA 0.342 54.340 54.000 -0.003 0.000 0.876 7 D CB 0.371 41.168 40.800 -0.004 0.000 0.927 7 D HN 0.341 nan 8.370 nan 0.000 0.519 8 L N -0.019 121.204 121.223 0.001 0.000 2.470 8 L HA 0.175 4.515 4.340 0.000 0.000 0.219 8 L C 0.622 177.495 176.870 0.005 0.000 1.071 8 L CA 0.283 55.126 54.840 0.004 0.000 0.850 8 L CB 0.335 42.400 42.059 0.010 0.000 1.040 8 L HN -0.053 nan 8.230 nan 0.000 0.475 9 E N -1.171 119.032 120.200 0.005 0.000 2.407 9 E HA 0.454 4.805 4.350 0.000 0.000 0.279 9 E C -0.970 175.633 176.600 0.004 0.000 1.012 9 E CA -0.810 55.594 56.400 0.006 0.000 0.800 9 E CB 2.002 31.709 29.700 0.011 0.000 1.276 9 E HN -0.137 nan 8.360 nan 0.000 0.452 10 T N -0.823 113.733 114.554 0.004 0.000 2.909 10 T HA 0.375 4.726 4.350 0.000 0.000 0.299 10 T C -0.343 174.359 174.700 0.004 0.000 1.073 10 T CA -0.488 61.614 62.100 0.003 0.000 0.999 10 T CB 1.588 70.457 68.868 0.001 0.000 1.098 10 T HN 0.422 nan 8.240 nan 0.000 0.477 11 T N 2.548 117.105 114.554 0.004 0.000 2.867 11 T HA 0.047 4.397 4.350 0.000 0.000 0.290 11 T C 0.879 175.581 174.700 0.004 0.000 1.025 11 T CA -0.040 62.063 62.100 0.004 0.000 1.146 11 T CB -0.629 68.241 68.868 0.003 0.000 1.024 11 T HN 0.960 nan 8.240 nan 0.000 0.519 12 C N 8.060 127.363 119.300 0.005 0.000 2.648 12 C HA 0.230 4.690 4.460 0.000 0.000 0.419 12 C C -0.367 174.626 174.990 0.005 0.000 1.352 12 C CA -1.747 57.275 59.018 0.006 0.000 1.816 12 C CB 0.079 27.823 27.740 0.007 0.000 2.598 12 C HN 0.706 nan 8.230 nan 0.000 0.598 13 P HA -0.015 nan 4.420 nan 0.000 0.227 13 P C 0.692 177.994 177.300 0.004 0.000 1.161 13 P CA 1.330 64.432 63.100 0.004 0.000 0.788 13 P CB 0.096 31.798 31.700 0.003 0.000 0.822 14 N N 0.082 118.784 118.700 0.004 0.000 2.300 14 N HA -0.073 4.667 4.740 0.000 0.000 0.179 14 N C 1.577 177.089 175.510 0.004 0.000 1.016 14 N CA 1.452 54.504 53.050 0.004 0.000 0.876 14 N CB -0.560 37.930 38.487 0.005 0.000 0.979 14 N HN 0.328 nan 8.380 nan 0.000 0.432 15 C N -1.812 117.491 119.300 0.004 0.000 3.336 15 C HA 0.435 4.895 4.460 0.000 0.000 0.291 15 C C 0.206 175.198 174.990 0.004 0.000 1.363 15 C CA -0.932 58.088 59.018 0.004 0.000 1.737 15 C CB -0.900 26.842 27.740 0.004 0.000 2.274 15 C HN 0.249 nan 8.230 nan 0.000 0.663 16 N N 1.618 120.320 118.700 0.004 0.000 2.708 16 N HA -0.180 4.560 4.740 0.000 0.000 0.249 16 N C 1.144 176.656 175.510 0.003 0.000 1.097 16 N CA 1.901 54.953 53.050 0.003 0.000 0.710 16 N CB -1.558 36.931 38.487 0.003 0.000 1.032 16 N HN 1.460 nan 8.380 nan 0.000 0.551 17 G N -2.132 106.670 108.800 0.004 0.000 2.218 17 G HA2 -0.335 3.625 3.960 0.000 0.000 0.216 17 G HA3 -0.335 3.625 3.960 0.000 0.000 0.216 17 G C 0.941 175.844 174.900 0.004 0.000 0.994 17 G CA 1.112 46.215 45.100 0.004 0.000 0.637 17 G HN 1.001 nan 8.290 nan 0.000 0.505 18 S N 0.337 116.040 115.700 0.004 0.000 2.428 18 S HA 0.331 4.802 4.470 0.000 0.000 0.230 18 S C 2.483 177.086 174.600 0.004 0.000 1.014 18 S CA 1.787 59.989 58.200 0.004 0.000 0.957 18 S CB -0.268 62.934 63.200 0.003 0.000 0.784 18 S HN 2.438 nan 8.310 nan 0.000 0.499 19 G N 1.184 109.987 108.800 0.005 0.000 2.162 19 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 19 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 19 G C 0.008 174.911 174.900 0.005 0.000 0.976 19 G CA 0.259 45.362 45.100 0.005 0.000 0.655 19 G HN 0.592 nan 8.290 nan 0.000 0.533 20 R N 0.015 120.517 120.500 0.004 0.000 2.686 20 R HA 0.662 5.002 4.340 0.000 0.000 0.286 20 R C -0.524 175.778 176.300 0.004 0.000 0.969 20 R CA -0.879 55.223 56.100 0.004 0.000 0.898 20 R CB 1.688 31.990 30.300 0.003 0.000 1.183 20 R HN 0.440 nan 8.270 nan 0.000 0.456 21 E N 2.142 122.344 120.200 0.003 0.000 3.386 21 E HA 0.108 4.458 4.350 0.000 0.000 0.236 21 E C -0.781 175.821 176.600 0.003 0.000 1.227 21 E CA -0.298 56.104 56.400 0.003 0.000 0.970 21 E CB 0.595 30.297 29.700 0.003 0.000 1.343 21 E HN 0.283 nan 8.360 nan 0.000 0.397 22 E N 2.667 122.869 120.200 0.003 0.000 2.568 22 E HA -0.053 4.297 4.350 0.000 0.000 0.262 22 E C -1.495 175.106 176.600 0.002 0.000 0.961 22 E CA -0.622 55.779 56.400 0.002 0.000 0.945 22 E CB 0.445 30.146 29.700 0.002 0.000 0.924 22 E HN 0.478 nan 8.360 nan 0.000 0.467 23 P HA 0.140 nan 4.420 nan 0.000 0.256 23 P C -0.244 177.057 177.300 0.002 0.000 1.384 23 P CA 0.237 63.338 63.100 0.002 0.000 0.879 23 P CB 0.713 32.414 31.700 0.002 0.000 1.403 24 E N 1.247 121.448 120.200 0.002 0.000 2.249 24 E HA 0.406 4.756 4.350 0.000 0.000 0.263 24 E C -2.553 174.049 176.600 0.003 0.000 0.950 24 E CA -2.555 53.847 56.400 0.003 0.000 0.827 24 E CB 0.916 30.618 29.700 0.003 0.000 1.220 24 E HN 0.076 nan 8.360 nan 0.000 0.411 25 P HA -0.033 nan 4.420 nan 0.000 0.269 25 P C 0.227 177.530 177.300 0.005 0.000 1.215 25 P CA -0.223 62.879 63.100 0.004 0.000 0.780 25 P CB 0.494 32.197 31.700 0.005 0.000 0.898 26 C N 5.223 124.526 119.300 0.005 0.000 2.648 26 C HA 0.148 4.608 4.460 0.000 0.000 0.415 26 C C -0.725 174.269 174.990 0.006 0.000 1.366 26 C CA -1.416 57.605 59.018 0.005 0.000 1.756 26 C CB -0.668 27.076 27.740 0.006 0.000 2.549 26 C HN 0.470 nan 8.230 nan 0.000 0.597 27 P HA -0.053 nan 4.420 nan 0.000 0.225 27 P C 1.065 178.370 177.300 0.008 0.000 1.156 27 P CA 1.330 64.434 63.100 0.007 0.000 0.787 27 P CB 0.011 31.714 31.700 0.006 0.000 0.802 28 K N 0.212 120.617 120.400 0.008 0.000 2.155 28 K HA -0.032 4.289 4.320 0.000 0.000 0.203 28 K C 1.900 178.507 176.600 0.012 0.000 1.052 28 K CA 1.363 57.656 56.287 0.010 0.000 0.948 28 K CB -1.169 31.336 32.500 0.008 0.000 0.728 28 K HN 0.347 nan 8.250 nan 0.000 0.448 29 C N -0.488 118.819 119.300 0.011 0.000 3.000 29 C HA 0.475 4.935 4.460 0.000 0.000 0.286 29 C C 0.857 175.855 174.990 0.013 0.000 1.343 29 C CA -0.798 58.227 59.018 0.013 0.000 1.742 29 C CB -1.169 26.578 27.740 0.011 0.000 2.200 29 C HN 0.420 nan 8.230 nan 0.000 0.621 30 L N 1.045 122.275 121.223 0.012 0.000 3.717 30 L HA -0.216 4.124 4.340 0.000 0.000 0.414 30 L C 1.512 178.388 176.870 0.009 0.000 1.228 30 L CA 0.849 55.696 54.840 0.011 0.000 0.918 30 L CB -2.241 39.826 42.059 0.013 0.000 1.865 30 L HN 0.898 nan 8.230 nan 0.000 0.922 31 G N -1.325 107.480 108.800 0.008 0.000 2.184 31 G HA2 -0.374 3.586 3.960 0.000 0.000 0.264 31 G HA3 -0.374 3.586 3.960 0.000 0.000 0.264 31 G C 0.762 175.666 174.900 0.008 0.000 0.975 31 G CA 0.763 45.867 45.100 0.007 0.000 0.642 31 G HN 0.382 nan 8.290 nan 0.000 0.536 32 K N -0.151 120.255 120.400 0.009 0.000 2.228 32 K HA 0.391 4.711 4.320 0.000 0.000 0.202 32 K C 2.219 178.824 176.600 0.009 0.000 1.051 32 K CA 1.691 57.984 56.287 0.010 0.000 0.960 32 K CB -0.405 32.103 32.500 0.013 0.000 0.743 32 K HN 1.422 nan 8.250 nan 0.000 0.458 33 G N -0.072 108.733 108.800 0.008 0.000 2.179 33 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 33 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 33 G C 0.025 174.930 174.900 0.008 0.000 0.977 33 G CA 0.455 45.560 45.100 0.007 0.000 0.641 33 G HN 0.361 nan 8.290 nan 0.000 0.533 34 V N -1.093 118.827 119.914 0.009 0.000 2.925 34 V HA 0.879 4.999 4.120 0.000 0.000 0.311 34 V C 0.205 176.306 176.094 0.012 0.000 1.104 34 V CA -1.068 61.238 62.300 0.010 0.000 0.954 34 V CB 2.112 33.941 31.823 0.010 0.000 1.022 34 V HN 1.071 nan 8.190 nan 0.000 0.427 35 I N 1.071 121.648 120.570 0.011 0.000 2.648 35 I HA 0.684 4.854 4.170 0.000 0.000 0.304 35 I C -0.548 175.575 176.117 0.011 0.000 1.009 35 I CA -0.997 60.310 61.300 0.012 0.000 1.114 35 I CB 1.934 39.940 38.000 0.010 0.000 1.293 35 I HN 0.618 nan 8.210 nan 0.000 0.449 36 L N 3.672 124.903 121.223 0.013 0.000 2.417 36 L HA 0.346 4.686 4.340 0.000 0.000 0.268 36 L C 0.988 177.856 176.870 -0.004 0.000 1.158 36 L CA -0.432 54.412 54.840 0.008 0.000 0.819 36 L CB 1.230 43.297 42.059 0.013 0.000 1.112 36 L HN 0.808 nan 8.230 nan 0.000 0.458 37 T N -1.210 113.339 114.554 -0.008 0.000 2.824 37 T HA 0.371 4.721 4.350 0.000 0.000 0.277 37 T C 1.164 175.846 174.700 -0.030 0.000 0.975 37 T CA -0.170 61.921 62.100 -0.015 0.000 0.966 37 T CB 1.362 70.223 68.868 -0.012 0.000 1.054 37 T HN 0.623 nan 8.240 nan 0.000 0.533 38 A N 0.029 122.829 122.820 -0.035 0.000 1.940 38 A HA -0.110 4.210 4.320 0.000 0.000 0.219 38 A C 2.389 179.939 177.584 -0.056 0.000 1.176 38 A CA 2.040 54.045 52.037 -0.053 0.000 0.631 38 A CB -1.257 17.718 19.000 -0.042 0.000 0.814 38 A HN 0.881 nan 8.150 nan 0.000 0.446 39 Q N -0.085 119.693 119.800 -0.036 0.000 2.079 39 Q HA -0.014 4.326 4.340 0.000 0.000 0.200 39 Q C 1.933 177.921 176.000 -0.022 0.000 0.974 39 Q CA 2.154 57.940 55.803 -0.029 0.000 0.840 39 Q CB -0.966 27.760 28.738 -0.021 0.000 0.898 39 Q HN 0.476 nan 8.270 nan 0.000 0.430 40 G N -0.690 108.100 108.800 -0.016 0.000 2.421 40 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 40 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 40 G C 1.575 176.475 174.900 -0.000 0.000 1.171 40 G CA 0.919 46.020 45.100 0.002 0.000 0.775 40 G HN 0.430 nan 8.290 nan 0.000 0.543 41 S N 0.438 116.104 115.700 -0.057 0.000 2.359 41 S HA -0.146 4.325 4.470 0.000 0.000 0.224 41 S C 2.512 176.968 174.600 -0.240 0.000 1.035 41 S CA 1.770 59.861 58.200 -0.182 0.000 1.018 41 S CB -0.673 62.326 63.200 -0.336 0.000 0.876 41 S HN 0.442 nan 8.310 nan 0.000 0.448 42 T N 3.184 117.648 114.554 -0.151 0.000 2.665 42 T HA -0.071 4.279 4.350 0.000 0.000 0.268 42 T C 1.744 176.493 174.700 0.081 0.000 1.035 42 T CA 1.294 63.364 62.100 -0.050 0.000 1.151 42 T CB -0.553 68.290 68.868 -0.041 0.000 0.862 42 T HN 0.269 nan 8.240 nan 0.000 0.438 43 L N 0.005 121.272 121.223 0.073 0.000 2.027 43 L HA -0.020 4.320 4.340 0.000 0.000 0.206 43 L C 2.502 179.501 176.870 0.215 0.000 1.074 43 L CA 0.791 55.714 54.840 0.139 0.000 0.745 43 L CB -0.646 41.463 42.059 0.083 0.000 0.898 43 L HN 0.212 nan 8.230 nan 0.000 0.433 44 L N -0.525 120.807 121.223 0.181 0.000 1.994 44 L HA -0.229 4.111 4.340 0.000 0.000 0.208 44 L C 2.613 179.632 176.870 0.249 0.000 1.071 44 L CA 1.849 56.804 54.840 0.193 0.000 0.745 44 L CB -0.776 41.398 42.059 0.192 0.000 0.892 44 L HN 0.210 nan 8.230 nan 0.000 0.431 45 H N -1.729 117.396 119.070 0.091 0.000 2.289 45 H HA -0.279 4.278 4.556 0.000 0.000 0.296 45 H C 2.150 177.550 175.328 0.120 0.000 1.091 45 H CA 2.072 58.170 56.048 0.083 0.000 1.274 45 H CB -0.393 29.417 29.762 0.080 0.000 1.364 45 H HN 0.483 nan 8.280 nan 0.000 0.490 46 F N 1.525 121.586 119.950 0.185 0.000 2.095 46 F HA -0.231 4.296 4.527 0.000 0.000 0.298 46 F C 2.305 178.225 175.800 0.200 0.000 1.104 46 F CA 1.007 59.122 58.000 0.192 0.000 1.232 46 F CB -0.213 38.886 39.000 0.164 0.000 0.987 46 F HN -0.015 nan 8.300 nan 0.000 0.475 47 I N 0.882 121.509 120.570 0.095 0.000 2.179 47 I HA -0.278 3.892 4.170 0.000 0.000 0.242 47 I C 2.270 178.324 176.117 -0.106 0.000 1.088 47 I CA 1.552 62.820 61.300 -0.054 0.000 1.357 47 I CB -1.430 36.615 38.000 0.075 0.000 1.051 47 I HN 0.226 nan 8.210 nan 0.000 0.409 48 K N 0.616 120.984 120.400 -0.053 0.000 2.097 48 K HA -0.206 4.114 4.320 0.000 0.000 0.206 48 K C 2.114 178.636 176.600 -0.131 0.000 1.049 48 K CA 1.251 57.492 56.287 -0.077 0.000 0.933 48 K CB -0.112 32.346 32.500 -0.070 0.000 0.717 48 K HN 0.183 nan 8.250 nan 0.000 0.442 49 K N -0.006 120.263 120.400 -0.219 0.000 2.217 49 K HA -0.116 4.204 4.320 0.000 0.000 0.202 49 K C 0.898 177.176 176.600 -0.537 0.000 1.051 49 K CA 1.141 57.196 56.287 -0.386 0.000 0.952 49 K CB 0.229 32.428 32.500 -0.501 0.000 0.736 49 K HN 0.279 nan 8.250 nan 0.000 0.453 50 H N -0.854 118.068 119.070 -0.247 0.000 2.785 50 H HA 0.057 4.613 4.556 0.000 0.000 0.268 50 H C 1.255 176.477 175.328 -0.177 0.000 1.153 50 H CA -0.098 55.806 56.048 -0.239 0.000 1.111 50 H CB 0.561 30.054 29.762 -0.449 0.000 1.633 50 H HN 0.125 nan 8.280 nan 0.000 0.576 51 I N 1.285 121.808 120.570 -0.079 0.000 2.194 51 I HA -0.284 3.886 4.170 0.000 0.000 0.246 51 I C 1.699 177.695 176.117 -0.202 0.000 1.093 51 I CA 1.716 62.926 61.300 -0.149 0.000 1.355 51 I CB -0.181 37.696 38.000 -0.205 0.000 1.046 51 I HN 0.281 nan 8.210 nan 0.000 0.413 52 H N 1.373 120.420 119.070 -0.039 0.000 2.607 52 H HA 0.177 4.733 4.556 0.000 0.000 0.288 52 H C 0.285 175.604 175.328 -0.014 0.000 1.058 52 H CA 0.449 56.481 56.048 -0.026 0.000 1.178 52 H CB -0.441 29.303 29.762 -0.030 0.000 1.340 52 H HN 0.599 nan 8.280 nan 0.000 0.591 53 E N 0.000 120.231 120.200 0.052 0.000 0.000 53 E HA 0.000 4.350 4.350 0.000 0.000 0.000 53 E CA 0.000 56.426 56.400 0.043 0.000 0.000 53 E CB 0.000 29.739 29.700 0.065 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000