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 1caa_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKWVCKICGY IYDEDAGDPD NGISPGTKFE ELPDDWVCPI CGAPKSEFEK DATA SEQUENCE LED 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.658 177.584 0.123 0.000 1.274 1 A CA 0.000 52.081 52.037 0.073 0.000 0.836 1 A CB 0.000 19.053 19.000 0.088 0.000 0.831 2 K N -0.281 120.139 120.400 0.033 0.000 2.371 2 K HA 0.596 4.924 4.320 0.012 0.000 0.251 2 K C -1.979 174.659 176.600 0.064 0.000 0.934 2 K CA -0.197 56.154 56.287 0.108 0.000 0.798 2 K CB 1.983 34.488 32.500 0.008 0.000 1.204 2 K HN 0.575 nan 8.250 nan 0.000 0.427 3 W N 1.559 122.902 121.300 0.072 0.000 2.785 3 W HA 0.432 5.108 4.660 0.027 0.000 0.333 3 W C -0.676 175.970 176.519 0.212 0.000 1.062 3 W CA -0.681 56.705 57.345 0.068 0.000 1.233 3 W CB 1.549 30.953 29.460 -0.092 0.000 1.413 3 W HN 0.131 nan 8.180 nan 0.000 0.489 4 V N 4.118 124.207 119.914 0.293 0.000 2.532 4 V HA 0.406 4.533 4.120 0.012 0.000 0.295 4 V C -0.223 175.842 176.094 -0.047 0.000 1.041 4 V CA -0.929 61.466 62.300 0.159 0.000 0.926 4 V CB 1.164 33.007 31.823 0.033 0.000 0.992 4 V HN 0.758 nan 8.190 nan 0.000 0.457 5 C N 7.123 126.245 119.300 -0.297 0.000 2.540 5 C HA 0.311 4.778 4.460 0.012 0.000 0.377 5 C C 1.634 176.433 174.990 -0.318 0.000 1.274 5 C CA -0.340 58.171 59.018 -0.844 0.000 1.718 5 C CB -1.065 26.330 27.740 -0.575 0.000 2.391 5 C HN 1.076 nan 8.230 nan 0.000 0.565 6 K N 3.887 124.132 120.400 -0.258 0.000 2.360 6 K HA -0.086 4.241 4.320 0.012 0.000 0.201 6 K C 1.621 178.172 176.600 -0.081 0.000 1.046 6 K CA 1.268 57.489 56.287 -0.110 0.000 0.945 6 K CB 0.064 32.527 32.500 -0.061 0.000 0.750 6 K HN 0.718 nan 8.250 nan 0.000 0.464 7 I N 0.177 120.686 120.570 -0.102 0.000 2.339 7 I HA -0.186 3.991 4.170 0.012 0.000 0.245 7 I C 2.455 178.552 176.117 -0.033 0.000 1.096 7 I CA 1.168 62.435 61.300 -0.054 0.000 1.408 7 I CB -1.115 36.856 38.000 -0.048 0.000 1.092 7 I HN 0.309 nan 8.210 nan 0.000 0.423 8 C N -0.942 118.341 119.300 -0.027 0.000 3.188 8 C HA 0.684 5.151 4.460 0.012 0.000 0.315 8 C C 1.766 176.781 174.990 0.041 0.000 1.285 8 C CA 0.233 59.261 59.018 0.015 0.000 1.729 8 C CB 0.259 28.020 27.740 0.034 0.000 2.257 8 C HN 0.663 nan 8.230 nan 0.000 0.645 9 G N -0.054 108.767 108.800 0.036 0.000 2.218 9 G HA2 -0.237 3.730 3.960 0.012 0.000 0.216 9 G HA3 -0.237 3.730 3.960 0.012 0.000 0.216 9 G C -0.069 174.890 174.900 0.099 0.000 0.994 9 G CA 0.178 45.306 45.100 0.047 0.000 0.637 9 G HN 0.940 nan 8.290 nan 0.000 0.505 10 Y N 2.415 122.748 120.300 0.055 0.000 2.805 10 Y HA 0.395 4.952 4.550 0.011 0.000 0.337 10 Y C 0.334 176.369 175.900 0.224 0.000 1.252 10 Y CA -0.017 58.171 58.100 0.146 0.000 1.515 10 Y CB 0.322 38.902 38.460 0.200 0.000 1.305 10 Y HN 0.118 nan 8.280 nan 0.000 0.600 11 I N 8.217 128.353 120.570 -0.723 0.000 2.359 11 I HA 0.036 4.213 4.170 0.012 0.000 0.284 11 I C -0.957 174.853 176.117 -0.511 0.000 1.018 11 I CA -0.812 60.258 61.300 -0.383 0.000 1.173 11 I CB 0.330 38.209 38.000 -0.201 0.000 1.326 11 I HN 0.652 nan 8.210 nan 0.000 0.462 12 Y N 6.250 126.552 120.300 0.004 0.000 2.585 12 Y HA 0.168 4.735 4.550 0.028 0.000 0.354 12 Y C 0.258 176.260 175.900 0.170 0.000 1.024 12 Y CA -0.203 58.027 58.100 0.216 0.000 1.321 12 Y CB 0.153 38.847 38.460 0.391 0.000 1.151 12 Y HN 0.471 nan 8.280 nan 0.000 0.525 13 D N 5.033 125.159 120.400 -0.457 0.000 2.313 13 D HA 0.072 4.719 4.640 0.012 0.000 0.239 13 D C 0.682 176.603 176.300 -0.632 0.000 1.142 13 D CA 0.019 53.805 54.000 -0.358 0.000 0.847 13 D CB 1.058 41.736 40.800 -0.203 0.000 1.082 13 D HN 0.786 nan 8.370 nan 0.000 0.480 14 E N 1.955 121.940 120.200 -0.358 0.000 2.118 14 E HA -0.182 4.175 4.350 0.012 0.000 0.195 14 E C 0.745 177.252 176.600 -0.155 0.000 0.992 14 E CA 1.010 57.278 56.400 -0.220 0.000 0.804 14 E CB 0.297 30.039 29.700 0.070 0.000 0.741 14 E HN 0.514 nan 8.360 nan 0.000 0.458 15 D N -0.318 120.014 120.400 -0.114 0.000 2.264 15 D HA -0.070 4.577 4.640 0.012 0.000 0.208 15 D C 1.531 177.785 176.300 -0.076 0.000 0.966 15 D CA 0.906 54.866 54.000 -0.068 0.000 0.864 15 D CB 0.104 40.877 40.800 -0.044 0.000 0.933 15 D HN 0.186 nan 8.370 nan 0.000 0.499 16 A N 0.016 122.758 122.820 -0.129 0.000 2.044 16 A HA 0.462 4.789 4.320 0.012 0.000 0.213 16 A C 1.513 179.067 177.584 -0.050 0.000 1.169 16 A CA 1.197 53.190 52.037 -0.075 0.000 0.724 16 A CB -0.123 18.837 19.000 -0.065 0.000 0.840 16 A HN 0.289 nan 8.150 nan 0.000 0.463 17 G N -0.442 108.278 108.800 -0.135 0.000 2.539 17 G HA2 -0.166 3.801 3.960 0.012 0.000 0.256 17 G HA3 -0.166 3.801 3.960 0.012 0.000 0.256 17 G C -0.241 174.789 174.900 0.217 0.000 1.233 17 G CA 0.440 45.564 45.100 0.041 0.000 0.936 17 G HN 0.871 nan 8.290 nan 0.000 0.571 18 D N 0.205 120.769 120.400 0.274 0.000 3.407 18 D HA 0.367 5.014 4.640 0.012 0.000 0.291 18 D C -0.831 175.598 176.300 0.214 0.000 1.309 18 D CA -0.164 54.038 54.000 0.335 0.000 0.747 18 D CB 0.550 41.695 40.800 0.576 0.000 1.343 18 D HN 0.120 nan 8.370 nan 0.000 0.631 19 P HA -0.151 nan 4.420 nan 0.000 0.217 19 P C 0.837 178.188 177.300 0.085 0.000 1.151 19 P CA 1.099 64.256 63.100 0.095 0.000 0.849 19 P CB 0.480 32.223 31.700 0.071 0.000 0.787 20 D N -0.777 119.677 120.400 0.089 0.000 2.218 20 D HA -0.080 4.567 4.640 0.012 0.000 0.204 20 D C 0.970 177.304 176.300 0.057 0.000 0.976 20 D CA 0.912 54.949 54.000 0.062 0.000 0.853 20 D CB -0.566 40.267 40.800 0.055 0.000 0.939 20 D HN 0.252 nan 8.370 nan 0.000 0.481 21 N N -0.323 118.431 118.700 0.090 0.000 2.389 21 N HA 0.225 4.972 4.740 0.012 0.000 0.260 21 N C 0.676 176.255 175.510 0.114 0.000 1.191 21 N CA 0.258 53.358 53.050 0.084 0.000 0.885 21 N CB 1.299 39.829 38.487 0.071 0.000 1.162 21 N HN 0.091 nan 8.380 nan 0.000 0.512 22 G N 0.999 109.851 108.800 0.086 0.000 2.160 22 G HA2 -0.215 3.752 3.960 0.012 0.000 0.244 22 G HA3 -0.215 3.752 3.960 0.012 0.000 0.244 22 G C -0.258 174.680 174.900 0.063 0.000 1.022 22 G CA -0.233 44.905 45.100 0.064 0.000 0.741 22 G HN 0.276 nan 8.290 nan 0.000 0.508 23 I N 1.755 122.378 120.570 0.089 0.000 2.410 23 I HA 0.391 4.568 4.170 0.012 0.000 0.286 23 I C 0.873 177.030 176.117 0.066 0.000 1.009 23 I CA -0.878 60.457 61.300 0.059 0.000 1.111 23 I CB 1.252 39.294 38.000 0.071 0.000 1.262 23 I HN 0.348 nan 8.210 nan 0.000 0.443 24 S N 7.087 122.807 115.700 0.034 0.000 2.601 24 S HA 0.554 5.031 4.470 0.012 0.000 0.271 24 S C -2.636 171.983 174.600 0.032 0.000 1.305 24 S CA -1.245 56.974 58.200 0.032 0.000 1.022 24 S CB 0.706 63.916 63.200 0.016 0.000 0.940 24 S HN 0.336 nan 8.310 nan 0.000 0.525 25 P HA 0.248 nan 4.420 nan 0.000 0.262 25 P C 0.977 178.280 177.300 0.005 0.000 1.182 25 P CA 1.268 64.373 63.100 0.009 0.000 0.761 25 P CB 0.127 31.830 31.700 0.005 0.000 0.795 26 G N 1.299 110.098 108.800 -0.002 0.000 2.179 26 G HA2 -0.173 3.794 3.960 0.012 0.000 0.220 26 G HA3 -0.173 3.794 3.960 0.012 0.000 0.220 26 G C 0.112 175.023 174.900 0.019 0.000 0.990 26 G CA -0.272 44.832 45.100 0.006 0.000 0.646 26 G HN 0.573 nan 8.290 nan 0.000 0.517 27 T N 2.702 117.277 114.554 0.034 0.000 2.749 27 T HA 0.455 4.812 4.350 0.012 0.000 0.295 27 T C 0.637 175.381 174.700 0.073 0.000 0.936 27 T CA -0.159 61.956 62.100 0.024 0.000 1.060 27 T CB 1.256 70.116 68.868 -0.012 0.000 0.904 27 T HN 0.306 nan 8.240 nan 0.000 0.500 28 K N 2.036 122.453 120.400 0.028 0.000 2.319 28 K HA 0.114 4.442 4.320 0.012 0.000 0.265 28 K C 0.879 177.444 176.600 -0.058 0.000 1.000 28 K CA -0.325 56.007 56.287 0.074 0.000 0.943 28 K CB 0.481 33.019 32.500 0.064 0.000 0.950 28 K HN 0.518 nan 8.250 nan 0.000 0.485 29 F N 2.225 122.054 119.950 -0.201 0.000 2.161 29 F HA -0.189 4.346 4.527 0.013 0.000 0.300 29 F C 1.666 177.072 175.800 -0.658 0.000 1.089 29 F CA 1.785 59.339 58.000 -0.743 0.000 1.282 29 F CB 0.178 38.269 39.000 -1.515 0.000 1.010 29 F HN 0.635 nan 8.300 nan 0.000 0.485 30 E N -0.094 119.953 120.200 -0.255 0.000 2.274 30 E HA -0.135 4.223 4.350 0.012 0.000 0.194 30 E C 1.906 178.321 176.600 -0.307 0.000 0.996 30 E CA 0.933 57.187 56.400 -0.244 0.000 0.840 30 E CB -0.154 29.531 29.700 -0.025 0.000 0.772 30 E HN 0.337 nan 8.360 nan 0.000 0.491 31 E N 0.003 120.029 120.200 -0.290 0.000 2.371 31 E HA 0.034 4.391 4.350 0.012 0.000 0.194 31 E C 0.355 176.742 176.600 -0.356 0.000 1.012 31 E CA 0.047 56.296 56.400 -0.251 0.000 0.860 31 E CB 0.033 29.636 29.700 -0.162 0.000 0.811 31 E HN 0.301 nan 8.360 nan 0.000 0.502 32 L N 2.755 123.619 121.223 -0.598 0.000 2.506 32 L HA 0.003 4.350 4.340 0.012 0.000 0.281 32 L C -1.920 174.675 176.870 -0.457 0.000 1.228 32 L CA -1.298 53.120 54.840 -0.703 0.000 0.850 32 L CB -0.351 40.918 42.059 -1.317 0.000 1.110 32 L HN -0.159 nan 8.230 nan 0.000 0.496 33 P HA -0.008 nan 4.420 nan 0.000 0.268 33 P C -0.167 177.055 177.300 -0.131 0.000 1.208 33 P CA -0.171 62.840 63.100 -0.148 0.000 0.777 33 P CB 0.476 32.137 31.700 -0.065 0.000 0.875 34 D N 0.665 121.006 120.400 -0.099 0.000 2.263 34 D HA -0.135 4.513 4.640 0.012 0.000 0.208 34 D C 0.819 177.098 176.300 -0.034 0.000 0.971 34 D CA 1.319 55.272 54.000 -0.079 0.000 0.867 34 D CB -0.273 40.493 40.800 -0.055 0.000 0.929 34 D HN 0.524 nan 8.370 nan 0.000 0.492 35 D N -1.350 119.041 120.400 -0.016 0.000 2.402 35 D HA -0.045 4.602 4.640 0.012 0.000 0.216 35 D C 0.418 176.724 176.300 0.010 0.000 1.128 35 D CA -0.664 53.333 54.000 -0.006 0.000 0.833 35 D CB -0.943 39.846 40.800 -0.018 0.000 0.971 35 D HN 0.177 nan 8.370 nan 0.000 0.503 36 W N 2.306 123.496 121.300 -0.183 0.000 2.137 36 W HA 0.351 5.000 4.660 -0.019 0.000 0.344 36 W C -0.217 176.195 176.519 -0.178 0.000 1.286 36 W CA -0.131 57.090 57.345 -0.207 0.000 1.240 36 W CB 0.798 30.062 29.460 -0.328 0.000 1.141 36 W HN -0.084 nan 8.180 nan 0.000 0.579 37 V N 3.217 122.537 119.914 -0.991 0.000 3.160 37 V HA 0.435 4.562 4.120 0.012 0.000 0.310 37 V C -0.435 174.798 176.094 -1.435 0.000 1.181 37 V CA -1.863 59.941 62.300 -0.828 0.000 1.047 37 V CB 0.627 32.209 31.823 -0.402 0.000 1.068 37 V HN 0.855 nan 8.190 nan 0.000 0.441 38 C N 4.304 123.246 119.300 -0.596 0.000 2.651 38 C HA 0.397 4.865 4.460 0.012 0.000 0.410 38 C C -0.168 174.513 174.990 -0.515 0.000 1.372 38 C CA -0.300 58.495 59.018 -0.372 0.000 1.707 38 C CB 0.198 28.035 27.740 0.162 0.000 2.501 38 C HN 0.889 nan 8.230 nan 0.000 0.598 39 P HA -0.108 nan 4.420 nan 0.000 0.228 39 P C 1.234 178.347 177.300 -0.313 0.000 1.151 39 P CA 1.332 64.169 63.100 -0.438 0.000 0.770 39 P CB 0.009 31.488 31.700 -0.368 0.000 0.786 40 I N -0.156 120.224 120.570 -0.317 0.000 2.681 40 I HA -0.033 4.144 4.170 0.012 0.000 0.247 40 I C 2.564 178.621 176.117 -0.099 0.000 1.091 40 I CA 1.028 62.237 61.300 -0.151 0.000 1.442 40 I CB -1.530 36.431 38.000 -0.066 0.000 1.219 40 I HN 0.127 nan 8.210 nan 0.000 0.451 41 C N -0.180 119.066 119.300 -0.089 0.000 2.912 41 C HA 0.626 5.093 4.460 0.012 0.000 0.274 41 C C 1.700 176.646 174.990 -0.073 0.000 1.248 41 C CA 0.124 59.106 59.018 -0.060 0.000 1.694 41 C CB -0.137 27.584 27.740 -0.032 0.000 2.024 41 C HN 0.714 nan 8.230 nan 0.000 0.605 42 G N 0.962 109.694 108.800 -0.113 0.000 2.141 42 G HA2 0.134 4.101 3.960 0.012 0.000 0.242 42 G HA3 0.134 4.101 3.960 0.012 0.000 0.242 42 G C 0.228 175.086 174.900 -0.071 0.000 0.982 42 G CA 0.296 45.325 45.100 -0.119 0.000 0.662 42 G HN 1.505 nan 8.290 nan 0.000 0.527 43 A N 0.878 123.685 122.820 -0.022 0.000 2.407 43 A HA 0.691 5.018 4.320 0.012 0.000 0.248 43 A C -0.997 176.659 177.584 0.120 0.000 1.082 43 A CA -0.494 51.571 52.037 0.047 0.000 0.785 43 A CB 0.446 19.474 19.000 0.048 0.000 1.020 43 A HN 0.243 nan 8.150 nan 0.000 0.489 44 P HA 0.168 nan 4.420 nan 0.000 0.274 44 P C 0.277 177.784 177.300 0.345 0.000 1.256 44 P CA -0.331 62.863 63.100 0.156 0.000 0.795 44 P CB 0.599 32.362 31.700 0.104 0.000 1.038 45 K N 0.333 120.913 120.400 0.300 0.000 2.152 45 K HA -0.124 4.203 4.320 0.012 0.000 0.206 45 K C 2.015 178.930 176.600 0.525 0.000 1.048 45 K CA 1.998 58.536 56.287 0.419 0.000 0.933 45 K CB -0.496 32.055 32.500 0.086 0.000 0.721 45 K HN 0.533 nan 8.250 nan 0.000 0.447 46 S N 0.983 116.876 115.700 0.322 0.000 2.465 46 S HA -0.115 4.362 4.470 0.012 0.000 0.241 46 S C 1.250 176.020 174.600 0.284 0.000 1.000 46 S CA 0.970 59.331 58.200 0.268 0.000 0.964 46 S CB -0.060 63.239 63.200 0.166 0.000 0.763 46 S HN 0.193 nan 8.310 nan 0.000 0.512 47 E N 0.285 120.684 120.200 0.331 0.000 2.463 47 E HA 0.332 4.690 4.350 0.012 0.000 0.193 47 E C -0.648 176.013 176.600 0.102 0.000 1.041 47 E CA -0.163 56.341 56.400 0.175 0.000 0.879 47 E CB -0.129 29.620 29.700 0.080 0.000 0.997 47 E HN 0.543 nan 8.360 nan 0.000 0.478 48 F N 1.091 121.179 119.950 0.229 0.000 2.378 48 F HA 0.323 4.850 4.527 0.001 0.000 0.325 48 F C 0.756 176.678 175.800 0.204 0.000 1.097 48 F CA -0.709 57.424 58.000 0.221 0.000 1.079 48 F CB 1.123 40.221 39.000 0.164 0.000 1.240 48 F HN -0.254 nan 8.300 nan 0.000 0.519 49 E N 2.277 122.665 120.200 0.313 0.000 2.260 49 E HA 0.198 4.555 4.350 0.012 0.000 0.266 49 E C -1.099 175.443 176.600 -0.097 0.000 0.887 49 E CA -0.856 55.622 56.400 0.131 0.000 0.777 49 E CB 1.313 31.029 29.700 0.026 0.000 1.205 49 E HN 0.545 nan 8.360 nan 0.000 0.414 50 K N 3.980 123.995 120.400 -0.641 0.000 2.469 50 K HA 0.066 4.393 4.320 0.012 0.000 0.274 50 K C -0.285 175.982 176.600 -0.554 0.000 0.983 50 K CA 0.066 55.621 56.287 -1.220 0.000 0.974 50 K CB 0.486 31.985 32.500 -1.667 0.000 0.913 50 K HN 0.561 nan 8.250 nan 0.000 0.493 51 L N 5.631 126.584 121.223 -0.450 0.000 2.449 51 L HA 0.202 4.550 4.340 0.012 0.000 0.255 51 L C -0.583 176.157 176.870 -0.218 0.000 1.167 51 L CA -0.237 54.458 54.840 -0.241 0.000 1.090 51 L CB -0.183 41.787 42.059 -0.147 0.000 1.385 51 L HN 0.701 nan 8.230 nan 0.000 0.411 52 E N -1.052 119.016 120.200 -0.220 0.000 2.413 52 E HA 0.422 4.779 4.350 0.012 0.000 0.277 52 E C -1.273 175.250 176.600 -0.129 0.000 0.958 52 E CA -1.051 55.249 56.400 -0.167 0.000 0.779 52 E CB 1.574 31.156 29.700 -0.197 0.000 1.278 52 E HN 0.108 nan 8.360 nan 0.000 0.456 53 D N 0.000 120.344 120.400 -0.093 0.000 0.000 53 D HA 0.000 4.647 4.640 0.012 0.000 0.000 53 D CA 0.000 53.956 54.000 -0.073 0.000 0.000 53 D CB 0.000 40.768 40.800 -0.053 0.000 0.000 53 D HN 0.000 nan 8.370 nan 0.000 0.000