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_C 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 V N 4.126 124.038 119.914 -0.004 0.000 2.295 2 V HA -0.101 4.019 4.120 0.000 0.000 0.246 2 V C 0.836 176.927 176.094 -0.004 0.000 1.049 2 V CA 1.657 63.954 62.300 -0.005 0.000 1.024 2 V CB -0.304 31.514 31.823 -0.008 0.000 0.648 2 V HN 0.690 nan 8.190 nan 0.000 0.447 3 I N 0.442 121.010 120.570 -0.003 0.000 2.405 3 I HA 0.579 4.749 4.170 0.000 0.000 0.280 3 I C 0.080 176.199 176.117 0.002 0.000 1.027 3 I CA -0.291 61.008 61.300 -0.001 0.000 1.161 3 I CB 1.153 39.153 38.000 -0.001 0.000 1.300 3 I HN 0.125 nan 8.210 nan 0.000 0.463 4 A N 4.124 126.946 122.820 0.002 0.000 2.252 4 A HA 0.484 4.804 4.320 0.000 0.000 0.305 4 A C 1.212 178.800 177.584 0.006 0.000 1.097 4 A CA -0.289 51.750 52.037 0.004 0.000 0.849 4 A CB 0.596 19.598 19.000 0.003 0.000 1.142 4 A HN 0.669 nan 8.150 nan 0.000 0.499 5 T N 0.259 114.817 114.554 0.006 0.000 2.759 5 T HA -0.123 4.228 4.350 0.000 0.000 0.269 5 T C 0.834 175.539 174.700 0.008 0.000 1.042 5 T CA 2.434 64.539 62.100 0.008 0.000 1.140 5 T CB -0.473 68.400 68.868 0.007 0.000 0.864 5 T HN 0.753 nan 8.240 nan 0.000 0.455 6 D N 0.849 121.252 120.400 0.006 0.000 2.363 6 D HA -0.009 4.631 4.640 0.000 0.000 0.220 6 D C 1.265 177.568 176.300 0.005 0.000 0.994 6 D CA 0.436 54.439 54.000 0.005 0.000 0.890 6 D CB 0.008 40.810 40.800 0.004 0.000 0.906 6 D HN 0.295 nan 8.370 nan 0.000 0.530 7 D N -0.424 119.979 120.400 0.005 0.000 2.360 7 D HA 0.112 4.752 4.640 0.000 0.000 0.210 7 D C 1.659 177.963 176.300 0.007 0.000 1.047 7 D CA 0.218 54.220 54.000 0.004 0.000 0.854 7 D CB 0.552 41.354 40.800 0.003 0.000 0.936 7 D HN 0.266 nan 8.370 nan 0.000 0.514 8 L N 0.178 121.407 121.223 0.010 0.000 2.537 8 L HA 0.203 4.543 4.340 0.000 0.000 0.224 8 L C 0.483 177.363 176.870 0.015 0.000 1.065 8 L CA 0.241 55.090 54.840 0.015 0.000 0.860 8 L CB 0.442 42.511 42.059 0.018 0.000 1.086 8 L HN -0.067 nan 8.230 nan 0.000 0.482 9 E N -0.228 119.980 120.200 0.012 0.000 2.321 9 E HA 0.402 4.752 4.350 0.000 0.000 0.278 9 E C -1.214 175.392 176.600 0.009 0.000 0.902 9 E CA -0.768 55.639 56.400 0.012 0.000 0.758 9 E CB 1.791 31.499 29.700 0.013 0.000 1.213 9 E HN -0.095 nan 8.360 nan 0.000 0.426 10 T N -0.264 114.294 114.554 0.008 0.000 2.807 10 T HA 0.379 4.729 4.350 0.000 0.000 0.279 10 T C 0.370 175.073 174.700 0.006 0.000 0.993 10 T CA -0.747 61.357 62.100 0.006 0.000 0.970 10 T CB 1.157 70.028 68.868 0.005 0.000 0.950 10 T HN 0.598 nan 8.240 nan 0.000 0.441 11 T N 0.288 114.845 114.554 0.005 0.000 2.872 11 T HA -0.069 4.282 4.350 0.000 0.000 0.292 11 T C 0.770 175.473 174.700 0.005 0.000 1.036 11 T CA -0.733 61.370 62.100 0.005 0.000 1.136 11 T CB -0.648 68.222 68.868 0.004 0.000 1.052 11 T HN 0.990 nan 8.240 nan 0.000 0.512 12 C N 7.496 126.799 119.300 0.005 0.000 2.648 12 C HA 0.309 4.770 4.460 0.000 0.000 0.419 12 C C -0.143 174.849 174.990 0.004 0.000 1.352 12 C CA -1.475 57.546 59.018 0.005 0.000 1.816 12 C CB 0.023 27.766 27.740 0.005 0.000 2.598 12 C HN 0.848 nan 8.230 nan 0.000 0.598 13 P HA -0.059 nan 4.420 nan 0.000 0.221 13 P C 0.918 178.220 177.300 0.003 0.000 1.155 13 P CA 1.400 64.502 63.100 0.003 0.000 0.812 13 P CB -0.137 31.564 31.700 0.003 0.000 0.801 14 N N -0.846 117.856 118.700 0.003 0.000 2.494 14 N HA -0.074 4.666 4.740 0.000 0.000 0.182 14 N C 1.397 176.909 175.510 0.003 0.000 1.076 14 N CA 1.093 54.145 53.050 0.003 0.000 0.908 14 N CB 0.009 38.498 38.487 0.003 0.000 0.967 14 N HN 0.243 nan 8.380 nan 0.000 0.449 15 C N -3.576 115.726 119.300 0.003 0.000 3.024 15 C HA 0.496 4.956 4.460 0.000 0.000 0.344 15 C C 0.056 175.048 174.990 0.003 0.000 2.031 15 C CA -0.504 58.516 59.018 0.003 0.000 1.998 15 C CB 0.251 27.993 27.740 0.003 0.000 1.929 15 C HN 0.294 nan 8.230 nan 0.000 0.660 16 N N 1.150 119.852 118.700 0.003 0.000 3.249 16 N HA 0.047 4.788 4.740 0.000 0.000 0.247 16 N C 0.582 176.094 175.510 0.003 0.000 1.139 16 N CA 1.550 54.602 53.050 0.003 0.000 0.713 16 N CB -1.418 37.070 38.487 0.003 0.000 1.119 16 N HN 1.785 nan 8.380 nan 0.000 0.561 17 G N -0.513 108.290 108.800 0.004 0.000 2.604 17 G HA2 -0.343 3.617 3.960 0.000 0.000 0.205 17 G HA3 -0.343 3.617 3.960 0.000 0.000 0.205 17 G C 0.971 175.873 174.900 0.004 0.000 1.186 17 G CA 0.829 45.931 45.100 0.004 0.000 0.753 17 G HN 1.118 nan 8.290 nan 0.000 0.526 18 S N 1.543 117.245 115.700 0.003 0.000 2.462 18 S HA 0.238 4.709 4.470 0.000 0.000 0.243 18 S C 2.473 177.075 174.600 0.003 0.000 1.003 18 S CA 1.676 59.878 58.200 0.003 0.000 0.970 18 S CB -0.857 62.345 63.200 0.003 0.000 0.762 18 S HN 2.548 nan 8.310 nan 0.000 0.510 19 G N 1.381 110.183 108.800 0.004 0.000 2.321 19 G HA2 -0.300 3.660 3.960 0.000 0.000 0.287 19 G HA3 -0.300 3.660 3.960 0.000 0.000 0.287 19 G C 0.117 175.019 174.900 0.004 0.000 1.018 19 G CA 0.780 45.883 45.100 0.004 0.000 0.855 19 G HN 0.702 nan 8.290 nan 0.000 0.507 20 R N -1.442 119.060 120.500 0.003 0.000 2.885 20 R HA 0.721 5.061 4.340 0.000 0.000 0.260 20 R C -0.127 176.175 176.300 0.003 0.000 1.107 20 R CA -0.694 55.408 56.100 0.003 0.000 0.978 20 R CB 1.353 31.654 30.300 0.003 0.000 1.227 20 R HN 0.183 nan 8.270 nan 0.000 0.473 21 E N 1.424 121.626 120.200 0.003 0.000 4.126 21 E HA 0.044 4.394 4.350 0.000 0.000 0.198 21 E C -1.055 175.546 176.600 0.002 0.000 1.093 21 E CA -0.066 56.336 56.400 0.002 0.000 1.471 21 E CB 0.352 30.054 29.700 0.003 0.000 1.190 21 E HN 0.435 nan 8.360 nan 0.000 0.407 22 E N 0.904 121.105 120.200 0.002 0.000 1.178 22 E HA -0.179 4.172 4.350 0.000 0.000 0.367 22 E C -1.799 174.802 176.600 0.002 0.000 0.601 22 E CA 0.650 57.051 56.400 0.002 0.000 1.383 22 E CB 0.007 29.708 29.700 0.002 0.000 0.322 22 E HN 0.397 nan 8.360 nan 0.000 0.379 23 P HA 0.136 nan 4.420 nan 0.000 0.267 23 P C 0.136 177.437 177.300 0.002 0.000 1.289 23 P CA 0.368 63.469 63.100 0.002 0.000 0.866 23 P CB 0.717 32.418 31.700 0.001 0.000 1.309 24 E N 1.159 121.360 120.200 0.002 0.000 3.099 24 E HA 0.341 4.691 4.350 0.000 0.000 0.259 24 E C -2.272 174.330 176.600 0.002 0.000 1.274 24 E CA -2.030 54.372 56.400 0.002 0.000 1.111 24 E CB -0.204 29.497 29.700 0.002 0.000 1.327 24 E HN 0.116 nan 8.360 nan 0.000 0.652 25 P HA 0.063 nan 4.420 nan 0.000 0.281 25 P C -0.488 176.814 177.300 0.003 0.000 1.249 25 P CA -0.431 62.671 63.100 0.003 0.000 0.810 25 P CB 0.673 32.375 31.700 0.003 0.000 1.008 26 C N 5.138 124.440 119.300 0.004 0.000 2.634 26 C HA 0.113 4.574 4.460 0.000 0.000 0.418 26 C C -0.575 174.417 174.990 0.004 0.000 1.373 26 C CA -1.277 57.743 59.018 0.004 0.000 1.756 26 C CB -0.732 27.011 27.740 0.004 0.000 2.589 26 C HN 0.501 nan 8.230 nan 0.000 0.602 27 P HA -0.102 nan 4.420 nan 0.000 0.214 27 P C 1.214 178.517 177.300 0.005 0.000 1.162 27 P CA 1.694 64.797 63.100 0.005 0.000 0.874 27 P CB -0.029 31.674 31.700 0.004 0.000 0.784 28 K N 0.315 120.718 120.400 0.005 0.000 2.063 28 K HA -0.124 4.196 4.320 0.000 0.000 0.208 28 K C 2.072 178.676 176.600 0.007 0.000 1.048 28 K CA 1.785 58.075 56.287 0.006 0.000 0.928 28 K CB -1.491 31.012 32.500 0.005 0.000 0.713 28 K HN 0.390 nan 8.250 nan 0.000 0.442 29 C N -0.652 118.652 119.300 0.007 0.000 2.881 29 C HA 0.451 4.911 4.460 0.000 0.000 0.290 29 C C 0.565 175.560 174.990 0.008 0.000 1.362 29 C CA -0.885 58.137 59.018 0.008 0.000 1.757 29 C CB -1.152 26.593 27.740 0.007 0.000 2.265 29 C HN 0.344 nan 8.230 nan 0.000 0.600 30 L N 1.302 122.530 121.223 0.007 0.000 3.970 30 L HA -0.127 4.213 4.340 0.000 0.000 0.425 30 L C 1.621 178.495 176.870 0.006 0.000 1.162 30 L CA 1.501 56.345 54.840 0.007 0.000 0.968 30 L CB -2.340 39.723 42.059 0.008 0.000 1.896 30 L HN 1.066 nan 8.230 nan 0.000 1.006 31 G N -2.332 106.471 108.800 0.006 0.000 2.195 31 G HA2 -0.344 3.617 3.960 0.000 0.000 0.246 31 G HA3 -0.344 3.617 3.960 0.000 0.000 0.246 31 G C 1.031 175.935 174.900 0.006 0.000 0.984 31 G CA 0.357 45.460 45.100 0.005 0.000 0.633 31 G HN 0.450 nan 8.290 nan 0.000 0.525 32 K N 0.433 120.837 120.400 0.007 0.000 2.432 32 K HA 0.343 4.663 4.320 0.000 0.000 0.196 32 K C 2.012 178.616 176.600 0.007 0.000 1.038 32 K CA 0.675 56.966 56.287 0.007 0.000 0.986 32 K CB -0.101 32.404 32.500 0.009 0.000 0.782 32 K HN 1.291 nan 8.250 nan 0.000 0.485 33 G N 1.649 110.453 108.800 0.006 0.000 2.166 33 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 33 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 33 G C 0.084 174.988 174.900 0.006 0.000 0.986 33 G CA 0.648 45.752 45.100 0.006 0.000 0.683 33 G HN 0.306 nan 8.290 nan 0.000 0.527 34 V N -2.088 117.831 119.914 0.008 0.000 2.888 34 V HA 0.875 4.995 4.120 0.000 0.000 0.309 34 V C 0.056 176.155 176.094 0.010 0.000 1.114 34 V CA -1.078 61.227 62.300 0.008 0.000 0.940 34 V CB 2.011 33.840 31.823 0.009 0.000 1.021 34 V HN 1.079 nan 8.190 nan 0.000 0.426 35 I N 1.361 121.937 120.570 0.010 0.000 2.863 35 I HA 0.700 4.871 4.170 0.000 0.000 0.311 35 I C -0.394 175.730 176.117 0.013 0.000 1.026 35 I CA -1.157 60.150 61.300 0.011 0.000 1.077 35 I CB 1.835 39.841 38.000 0.010 0.000 1.262 35 I HN 0.620 nan 8.210 nan 0.000 0.461 36 L N 2.564 123.797 121.223 0.016 0.000 2.417 36 L HA 0.364 4.704 4.340 0.000 0.000 0.268 36 L C 0.790 177.668 176.870 0.014 0.000 1.158 36 L CA -0.408 54.443 54.840 0.019 0.000 0.819 36 L CB 1.159 43.234 42.059 0.026 0.000 1.112 36 L HN 0.860 nan 8.230 nan 0.000 0.458 37 T N -1.216 113.347 114.554 0.014 0.000 2.897 37 T HA 0.448 4.798 4.350 0.000 0.000 0.278 37 T C 1.102 175.807 174.700 0.009 0.000 0.981 37 T CA -0.159 61.947 62.100 0.009 0.000 0.973 37 T CB 1.590 70.463 68.868 0.007 0.000 1.092 37 T HN 0.602 nan 8.240 nan 0.000 0.543 38 A N 0.128 122.950 122.820 0.003 0.000 1.908 38 A HA -0.113 4.207 4.320 0.000 0.000 0.218 38 A C 2.396 179.983 177.584 0.005 0.000 1.181 38 A CA 2.145 54.181 52.037 -0.001 0.000 0.627 38 A CB -1.346 17.649 19.000 -0.007 0.000 0.818 38 A HN 0.878 nan 8.150 nan 0.000 0.445 39 Q N -0.154 119.650 119.800 0.005 0.000 2.050 39 Q HA -0.033 4.308 4.340 0.000 0.000 0.202 39 Q C 1.974 177.987 176.000 0.022 0.000 0.980 39 Q CA 2.354 58.162 55.803 0.008 0.000 0.840 39 Q CB -1.027 27.713 28.738 0.004 0.000 0.898 39 Q HN 0.482 nan 8.270 nan 0.000 0.424 40 G N -0.530 108.285 108.800 0.024 0.000 2.414 40 G HA2 -0.273 3.687 3.960 0.000 0.000 0.215 40 G HA3 -0.273 3.687 3.960 0.000 0.000 0.215 40 G C 1.558 176.489 174.900 0.052 0.000 1.188 40 G CA 1.068 46.189 45.100 0.035 0.000 0.783 40 G HN 0.485 nan 8.290 nan 0.000 0.537 41 S N 0.145 115.872 115.700 0.044 0.000 2.370 41 S HA -0.161 4.309 4.470 0.000 0.000 0.226 41 S C 2.439 177.091 174.600 0.087 0.000 1.033 41 S CA 2.432 60.667 58.200 0.059 0.000 1.011 41 S CB -0.785 62.432 63.200 0.030 0.000 0.852 41 S HN 0.338 nan 8.310 nan 0.000 0.457 42 T N 2.996 117.587 114.554 0.061 0.000 2.652 42 T HA -0.029 4.322 4.350 0.000 0.000 0.267 42 T C 1.753 176.544 174.700 0.150 0.000 1.039 42 T CA 1.725 63.873 62.100 0.081 0.000 1.153 42 T CB -0.510 68.377 68.868 0.032 0.000 0.863 42 T HN 0.358 nan 8.240 nan 0.000 0.428 43 L N 0.162 121.456 121.223 0.119 0.000 2.017 43 L HA -0.062 4.278 4.340 0.000 0.000 0.208 43 L C 2.524 179.528 176.870 0.223 0.000 1.073 43 L CA 0.960 55.897 54.840 0.162 0.000 0.745 43 L CB -0.622 41.499 42.059 0.104 0.000 0.894 43 L HN 0.223 nan 8.230 nan 0.000 0.432 44 L N -0.477 120.841 121.223 0.159 0.000 2.046 44 L HA -0.268 4.072 4.340 0.000 0.000 0.208 44 L C 2.579 179.538 176.870 0.148 0.000 1.077 44 L CA 1.833 56.751 54.840 0.129 0.000 0.747 44 L CB -0.527 41.589 42.059 0.096 0.000 0.896 44 L HN 0.217 nan 8.230 nan 0.000 0.432 45 H N -1.776 117.351 119.070 0.095 0.000 2.353 45 H HA -0.240 4.317 4.556 0.000 0.000 0.300 45 H C 1.903 177.303 175.328 0.119 0.000 1.090 45 H CA 2.248 58.344 56.048 0.080 0.000 1.327 45 H CB -0.242 29.567 29.762 0.078 0.000 1.383 45 H HN 0.458 nan 8.280 nan 0.000 0.508 46 F N 0.514 120.568 119.950 0.173 0.000 2.075 46 F HA -0.187 4.340 4.527 0.000 0.000 0.297 46 F C 2.016 177.918 175.800 0.171 0.000 1.113 46 F CA 1.233 59.344 58.000 0.186 0.000 1.218 46 F CB -0.508 38.585 39.000 0.155 0.000 0.984 46 F HN 0.132 nan 8.300 nan 0.000 0.472 47 I N 0.766 121.305 120.570 -0.052 0.000 2.151 47 I HA -0.296 3.875 4.170 0.000 0.000 0.243 47 I C 2.248 178.239 176.117 -0.210 0.000 1.080 47 I CA 1.548 62.727 61.300 -0.201 0.000 1.339 47 I CB -1.390 36.610 38.000 0.000 0.000 1.039 47 I HN 0.145 nan 8.210 nan 0.000 0.409 48 K N 0.616 120.932 120.400 -0.140 0.000 2.280 48 K HA -0.150 4.170 4.320 0.000 0.000 0.202 48 K C 1.981 178.441 176.600 -0.234 0.000 1.047 48 K CA 0.925 57.118 56.287 -0.157 0.000 0.942 48 K CB -0.300 32.119 32.500 -0.135 0.000 0.739 48 K HN 0.250 nan 8.250 nan 0.000 0.457 49 K N -0.748 119.454 120.400 -0.330 0.000 2.243 49 K HA -0.033 4.287 4.320 0.000 0.000 0.201 49 K C 0.940 177.173 176.600 -0.612 0.000 1.051 49 K CA 0.915 56.919 56.287 -0.473 0.000 0.970 49 K CB 0.223 32.410 32.500 -0.521 0.000 0.755 49 K HN 0.276 nan 8.250 nan 0.000 0.465 50 H N -1.177 117.695 119.070 -0.331 0.000 3.058 50 H HA 0.058 4.614 4.556 0.000 0.000 0.258 50 H C 1.451 176.593 175.328 -0.309 0.000 1.015 50 H CA 0.073 55.933 56.048 -0.312 0.000 1.210 50 H CB 0.525 30.002 29.762 -0.474 0.000 1.481 50 H HN 0.084 nan 8.280 nan 0.000 0.492 51 I N 2.788 123.239 120.570 -0.199 0.000 2.800 51 I HA -0.258 3.912 4.170 0.000 0.000 0.266 51 I C 0.989 176.933 176.117 -0.289 0.000 1.249 51 I CA 1.216 62.371 61.300 -0.242 0.000 1.458 51 I CB -0.658 37.260 38.000 -0.136 0.000 1.093 51 I HN 0.387 nan 8.210 nan 0.000 0.466 52 H N -0.332 118.689 119.070 -0.082 0.000 2.884 52 H HA -0.239 4.317 4.556 0.000 0.000 0.289 52 H C 0.202 175.492 175.328 -0.063 0.000 1.142 52 H CA 0.596 56.600 56.048 -0.074 0.000 1.158 52 H CB -2.934 26.799 29.762 -0.048 0.000 1.325 52 H HN 0.611 nan 8.280 nan 0.000 0.366 53 E N 0.000 120.289 120.200 0.148 0.000 0.000 53 E HA 0.000 4.350 4.350 0.000 0.000 0.000 53 E CA 0.000 56.447 56.400 0.078 0.000 0.000 53 E CB 0.000 29.712 29.700 0.020 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000