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 3cxc_1_T DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.278 176.300 -0.037 0.000 0.893 4 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 4 R CB 0.000 30.242 30.300 -0.096 0.000 0.687 5 E N 0.717 120.886 120.200 -0.051 0.000 2.256 5 E HA 0.215 4.565 4.350 -0.000 0.000 0.268 5 E C -1.174 175.424 176.600 -0.004 0.000 0.877 5 E CA -0.630 55.759 56.400 -0.019 0.000 0.757 5 E CB 2.022 31.705 29.700 -0.028 0.000 1.183 5 E HN 0.588 nan 8.360 nan 0.000 0.418 6 C N 4.901 124.223 119.300 0.037 0.000 2.601 6 C HA 0.029 4.489 4.460 -0.000 0.000 0.405 6 C C 0.887 175.888 174.990 0.019 0.000 1.441 6 C CA -0.182 58.875 59.018 0.064 0.000 1.555 6 C CB -0.810 27.009 27.740 0.132 0.000 2.450 6 C HN 0.696 nan 8.230 nan 0.000 0.614 7 D N 3.390 123.771 120.400 -0.031 0.000 2.368 7 D HA -0.026 4.614 4.640 -0.000 0.000 0.250 7 D C 0.549 176.836 176.300 -0.021 0.000 1.142 7 D CA 1.031 54.999 54.000 -0.054 0.000 0.925 7 D CB 0.092 40.847 40.800 -0.075 0.000 0.896 7 D HN 0.905 nan 8.370 nan 0.000 0.525 8 Y N -0.318 119.915 120.300 -0.112 0.000 3.183 8 Y HA -0.039 4.511 4.550 -0.000 0.000 0.200 8 Y C 2.324 178.190 175.900 -0.056 0.000 0.912 8 Y CA 0.375 58.446 58.100 -0.049 0.000 1.642 8 Y CB -0.451 38.052 38.460 0.071 0.000 1.447 8 Y HN 0.113 nan 8.280 nan 0.000 0.421 9 C N 0.342 119.708 119.300 0.110 0.000 2.457 9 C HA 0.451 4.911 4.460 -0.000 0.000 0.278 9 C C 2.052 176.988 174.990 -0.090 0.000 1.309 9 C CA 1.123 60.098 59.018 -0.071 0.000 1.735 9 C CB -0.414 27.386 27.740 0.100 0.000 1.992 9 C HN 1.068 nan 8.230 nan 0.000 0.493 10 G N 0.319 109.108 108.800 -0.018 0.000 2.238 10 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 10 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 10 G C 0.334 175.234 174.900 -0.000 0.000 0.996 10 G CA 0.725 45.806 45.100 -0.031 0.000 0.632 10 G HN 1.201 nan 8.290 nan 0.000 0.503 11 T N 0.239 114.812 114.554 0.031 0.000 2.802 11 T HA 0.448 4.798 4.350 -0.000 0.000 0.305 11 T C -0.034 174.691 174.700 0.042 0.000 1.053 11 T CA 0.169 62.295 62.100 0.043 0.000 1.058 11 T CB 1.216 70.129 68.868 0.075 0.000 0.988 11 T HN 0.165 nan 8.240 nan 0.000 0.539 12 D N 0.872 121.293 120.400 0.035 0.000 2.424 12 D HA 0.193 4.833 4.640 -0.000 0.000 0.244 12 D C 0.141 176.468 176.300 0.045 0.000 1.134 12 D CA 0.117 54.135 54.000 0.029 0.000 0.881 12 D CB 0.725 41.538 40.800 0.022 0.000 1.191 12 D HN 0.491 nan 8.370 nan 0.000 0.445 13 I N 2.047 122.643 120.570 0.043 0.000 2.301 13 I HA -0.017 4.153 4.170 -0.000 0.000 0.292 13 I C 0.695 176.842 176.117 0.050 0.000 1.046 13 I CA -0.664 60.672 61.300 0.061 0.000 1.282 13 I CB 0.848 38.892 38.000 0.074 0.000 1.409 13 I HN 0.226 nan 8.210 nan 0.000 0.484 14 E N 10.884 131.115 120.200 0.052 0.000 2.606 14 E HA 0.024 4.374 4.350 -0.000 0.000 0.248 14 E C -2.118 174.508 176.600 0.043 0.000 1.005 14 E CA -1.210 55.215 56.400 0.043 0.000 0.946 14 E CB 0.305 30.031 29.700 0.042 0.000 0.928 14 E HN 0.215 nan 8.360 nan 0.000 0.494 15 P HA 0.034 nan 4.420 nan 0.000 0.264 15 P C 0.413 177.734 177.300 0.035 0.000 1.183 15 P CA 0.986 64.106 63.100 0.034 0.000 0.763 15 P CB 0.665 32.380 31.700 0.024 0.000 0.807 16 G N 1.242 110.066 108.800 0.040 0.000 2.171 16 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.238 16 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.238 16 G C -0.069 174.856 174.900 0.042 0.000 1.039 16 G CA 0.052 45.174 45.100 0.037 0.000 0.759 16 G HN 0.764 nan 8.290 nan 0.000 0.501 17 T N -1.293 113.293 114.554 0.054 0.000 2.821 17 T HA 0.891 5.241 4.350 -0.000 0.000 0.306 17 T C 0.351 175.101 174.700 0.083 0.000 1.313 17 T CA 0.758 62.894 62.100 0.060 0.000 1.012 17 T CB 1.894 70.796 68.868 0.057 0.000 1.298 17 T HN 2.209 nan 8.240 nan 0.000 0.502 18 G N 0.987 109.840 108.800 0.089 0.000 2.699 18 G HA2 0.167 4.127 3.960 -0.000 0.000 0.686 18 G HA3 0.167 4.127 3.960 -0.000 0.000 0.686 18 G C -0.755 174.218 174.900 0.122 0.000 1.301 18 G CA -0.552 44.623 45.100 0.125 0.000 0.816 18 G HN 0.891 nan 8.290 nan 0.000 0.595 19 T N 1.204 115.852 114.554 0.157 0.000 2.863 19 T HA 0.689 5.039 4.350 -0.000 0.000 0.285 19 T C 0.243 175.045 174.700 0.170 0.000 1.009 19 T CA -0.432 61.749 62.100 0.136 0.000 0.989 19 T CB 1.836 70.764 68.868 0.100 0.000 1.004 19 T HN 0.842 nan 8.240 nan 0.000 0.455 20 M N 3.867 123.506 119.600 0.065 0.000 2.114 20 M HA 0.554 5.034 4.480 -0.000 0.000 0.332 20 M C -1.713 174.630 176.300 0.071 0.000 1.014 20 M CA -0.908 54.340 55.300 -0.087 0.000 0.956 20 M CB 0.610 33.017 32.600 -0.322 0.000 1.551 20 M HN 0.641 nan 8.290 nan 0.000 0.427 21 F N 5.914 125.866 119.950 0.004 0.000 2.410 21 F HA 0.518 5.045 4.527 -0.000 0.000 0.349 21 F C -1.185 174.539 175.800 -0.127 0.000 1.117 21 F CA -0.539 57.443 58.000 -0.030 0.000 1.104 21 F CB 1.001 40.045 39.000 0.074 0.000 1.122 21 F HN 0.269 nan 8.300 nan 0.000 0.483 22 V N 7.083 126.532 119.914 -0.776 0.000 2.364 22 V HA 0.204 4.324 4.120 -0.000 0.000 0.272 22 V C 0.384 175.921 176.094 -0.928 0.000 1.036 22 V CA -0.704 61.233 62.300 -0.606 0.000 0.880 22 V CB 0.374 32.001 31.823 -0.327 0.000 0.991 22 V HN 0.685 nan 8.190 nan 0.000 0.460 23 H N 3.242 122.011 119.070 -0.502 0.000 2.671 23 H HA 0.113 4.669 4.556 -0.000 0.000 0.372 23 H C 1.108 176.320 175.328 -0.192 0.000 1.227 23 H CA -0.050 55.806 56.048 -0.319 0.000 1.426 23 H CB 1.449 31.172 29.762 -0.065 0.000 1.480 23 H HN 0.568 nan 8.280 nan 0.000 0.611 24 K N 0.800 121.218 120.400 0.030 0.000 2.020 24 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 24 K C 1.260 177.870 176.600 0.016 0.000 1.050 24 K CA 2.379 58.675 56.287 0.015 0.000 0.929 24 K CB -0.180 32.349 32.500 0.049 0.000 0.714 24 K HN 0.670 nan 8.250 nan 0.000 0.443 25 D N -1.901 118.522 120.400 0.038 0.000 2.310 25 D HA -0.034 4.606 4.640 -0.000 0.000 0.212 25 D C 1.185 177.490 176.300 0.008 0.000 0.965 25 D CA 1.248 55.259 54.000 0.018 0.000 0.879 25 D CB 0.193 41.001 40.800 0.014 0.000 0.921 25 D HN 0.540 nan 8.370 nan 0.000 0.510 26 G N -0.969 107.839 108.800 0.013 0.000 2.229 26 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.189 26 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.189 26 G C 0.482 175.394 174.900 0.020 0.000 1.000 26 G CA 0.072 45.173 45.100 0.001 0.000 0.663 26 G HN 0.734 nan 8.290 nan 0.000 0.493 27 A N 0.195 123.041 122.820 0.043 0.000 2.466 27 A HA 0.607 4.927 4.320 -0.000 0.000 0.238 27 A C 0.527 178.230 177.584 0.199 0.000 1.074 27 A CA 1.543 53.606 52.037 0.045 0.000 0.774 27 A CB 0.318 19.221 19.000 -0.162 0.000 1.015 27 A HN 0.774 nan 8.150 nan 0.000 0.498 28 T N 1.654 116.302 114.554 0.157 0.000 2.812 28 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 28 T C -0.614 174.195 174.700 0.181 0.000 0.990 28 T CA -0.157 62.031 62.100 0.147 0.000 0.960 28 T CB 1.312 70.232 68.868 0.086 0.000 0.948 28 T HN 0.624 nan 8.240 nan 0.000 0.438 29 T N 3.506 118.152 114.554 0.153 0.000 2.864 29 T HA 0.362 4.712 4.350 -0.000 0.000 0.299 29 T C -0.750 173.865 174.700 -0.142 0.000 1.011 29 T CA -0.703 61.437 62.100 0.067 0.000 0.975 29 T CB 0.362 69.331 68.868 0.169 0.000 0.962 29 T HN 0.494 nan 8.240 nan 0.000 0.448 30 H N 1.787 120.782 119.070 -0.125 0.000 2.548 30 H HA 0.575 5.131 4.556 -0.000 0.000 0.331 30 H C -0.675 174.537 175.328 -0.194 0.000 1.093 30 H CA -0.393 55.629 56.048 -0.044 0.000 1.367 30 H CB 0.452 30.216 29.762 0.004 0.000 1.455 30 H HN 0.473 nan 8.280 nan 0.000 0.519 31 F N 0.446 120.494 119.950 0.163 0.000 2.532 31 F HA 0.202 4.729 4.527 -0.000 0.000 0.321 31 F C 1.008 176.876 175.800 0.113 0.000 1.089 31 F CA -0.863 57.210 58.000 0.120 0.000 0.926 31 F CB 1.359 40.386 39.000 0.045 0.000 1.168 31 F HN 0.728 nan 8.300 nan 0.000 0.459 32 C N -1.220 118.262 119.300 0.303 0.000 2.533 32 C HA 0.417 4.877 4.460 -0.000 0.000 0.272 32 C C 0.782 175.875 174.990 0.172 0.000 1.371 32 C CA 0.355 59.495 59.018 0.204 0.000 1.758 32 C CB -1.346 26.499 27.740 0.176 0.000 1.972 32 C HN 0.724 nan 8.230 nan 0.000 0.522 33 S N 0.046 115.859 115.700 0.188 0.000 2.656 33 S HA 0.516 4.986 4.470 -0.000 0.000 0.273 33 S C 0.516 175.122 174.600 0.010 0.000 1.168 33 S CA 0.430 58.687 58.200 0.095 0.000 0.817 33 S CB 1.039 64.294 63.200 0.092 0.000 1.146 33 S HN 0.748 nan 8.310 nan 0.000 0.475 34 S N 0.717 116.388 115.700 -0.049 0.000 2.387 34 S HA -0.081 4.389 4.470 -0.000 0.000 0.226 34 S C 1.710 176.227 174.600 -0.138 0.000 1.026 34 S CA 1.070 59.191 58.200 -0.131 0.000 0.972 34 S CB -0.746 62.393 63.200 -0.102 0.000 0.814 34 S HN 0.792 nan 8.310 nan 0.000 0.477 35 K N 0.654 121.014 120.400 -0.067 0.000 2.020 35 K HA -0.150 4.170 4.320 -0.000 0.000 0.212 35 K C 2.214 178.809 176.600 -0.009 0.000 1.050 35 K CA 1.925 58.180 56.287 -0.053 0.000 0.929 35 K CB -0.742 31.724 32.500 -0.057 0.000 0.714 35 K HN 0.503 nan 8.250 nan 0.000 0.443 36 C N 1.325 120.673 119.300 0.081 0.000 2.413 36 C HA -0.100 4.360 4.460 -0.000 0.000 0.278 36 C C 2.381 177.153 174.990 -0.363 0.000 1.224 36 C CA 1.263 60.282 59.018 0.002 0.000 1.732 36 C CB -0.977 26.954 27.740 0.317 0.000 2.050 36 C HN 0.615 nan 8.230 nan 0.000 0.463 37 E N 0.879 120.782 120.200 -0.496 0.000 2.068 37 E HA -0.259 4.091 4.350 -0.000 0.000 0.207 37 E C 1.856 178.129 176.600 -0.545 0.000 1.032 37 E CA 1.607 57.406 56.400 -1.002 0.000 0.839 37 E CB -0.403 28.668 29.700 -1.050 0.000 0.758 37 E HN 0.607 nan 8.360 nan 0.000 0.457 38 N N 0.698 119.185 118.700 -0.355 0.000 2.120 38 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 38 N C 1.582 177.002 175.510 -0.151 0.000 1.024 38 N CA 1.188 54.102 53.050 -0.226 0.000 0.852 38 N CB -0.449 37.941 38.487 -0.162 0.000 1.003 38 N HN 0.164 nan 8.380 nan 0.000 0.424 39 N N 0.879 119.507 118.700 -0.120 0.000 2.120 39 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 39 N C 1.753 177.253 175.510 -0.017 0.000 1.024 39 N CA 1.339 54.397 53.050 0.013 0.000 0.852 39 N CB -0.195 38.426 38.487 0.222 0.000 1.003 39 N HN 0.235 nan 8.380 nan 0.000 0.424 40 A N 0.973 123.652 122.820 -0.235 0.000 1.883 40 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 40 A C 1.679 179.252 177.584 -0.018 0.000 1.186 40 A CA 1.729 53.716 52.037 -0.084 0.000 0.624 40 A CB -0.594 18.326 19.000 -0.134 0.000 0.822 40 A HN 0.188 nan 8.150 nan 0.000 0.444 41 D N 0.023 120.354 120.400 -0.116 0.000 2.221 41 D HA -0.115 4.525 4.640 -0.000 0.000 0.204 41 D C 1.744 178.022 176.300 -0.036 0.000 0.982 41 D CA 0.903 54.844 54.000 -0.098 0.000 0.857 41 D CB -0.271 40.431 40.800 -0.163 0.000 0.934 41 D HN 0.473 nan 8.370 nan 0.000 0.475 42 L N -0.541 120.672 121.223 -0.016 0.000 2.465 42 L HA 0.012 4.352 4.340 -0.000 0.000 0.224 42 L C 1.761 178.656 176.870 0.041 0.000 1.145 42 L CA 0.777 55.624 54.840 0.013 0.000 0.834 42 L CB -0.197 41.879 42.059 0.028 0.000 0.944 42 L HN 0.170 nan 8.230 nan 0.000 0.451 43 G N -0.069 108.768 108.800 0.061 0.000 2.176 43 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.232 43 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.232 43 G C 0.354 175.323 174.900 0.114 0.000 0.986 43 G CA -0.365 44.784 45.100 0.082 0.000 0.643 43 G HN 0.308 nan 8.290 nan 0.000 0.522 44 R N 0.962 121.549 120.500 0.144 0.000 2.643 44 R HA 0.454 4.794 4.340 -0.000 0.000 0.270 44 R C -0.066 176.375 176.300 0.235 0.000 1.061 44 R CA 0.211 56.416 56.100 0.175 0.000 1.107 44 R CB 0.462 30.887 30.300 0.209 0.000 0.999 44 R HN 0.479 nan 8.270 nan 0.000 0.460 45 E N 1.342 121.612 120.200 0.117 0.000 2.133 45 E HA 0.182 4.532 4.350 -0.000 0.000 0.274 45 E C 0.400 176.894 176.600 -0.176 0.000 0.930 45 E CA -0.376 56.029 56.400 0.008 0.000 0.770 45 E CB 1.730 31.419 29.700 -0.018 0.000 1.104 45 E HN 0.695 nan 8.360 nan 0.000 0.403 46 A N 4.413 126.895 122.820 -0.563 0.000 2.023 46 A HA -0.331 3.989 4.320 -0.000 0.000 0.223 46 A C 1.905 179.222 177.584 -0.445 0.000 1.180 46 A CA 1.724 53.281 52.037 -0.800 0.000 0.659 46 A CB -0.465 17.869 19.000 -1.109 0.000 0.817 46 A HN 0.625 nan 8.150 nan 0.000 0.466 47 R N -0.568 119.756 120.500 -0.293 0.000 2.120 47 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 47 R C 0.950 177.158 176.300 -0.154 0.000 1.123 47 R CA 1.308 57.290 56.100 -0.198 0.000 0.975 47 R CB -0.470 29.749 30.300 -0.135 0.000 0.866 47 R HN 0.574 nan 8.270 nan 0.000 0.446 48 N N 0.695 119.320 118.700 -0.125 0.000 2.398 48 N HA 0.047 4.787 4.740 -0.000 0.000 0.188 48 N C 0.121 175.592 175.510 -0.065 0.000 1.122 48 N CA 0.470 53.479 53.050 -0.068 0.000 0.866 48 N CB 0.425 38.898 38.487 -0.023 0.000 0.970 48 N HN 0.168 nan 8.380 nan 0.000 0.462 49 L N 1.322 122.450 121.223 -0.159 0.000 2.264 49 L HA 0.237 4.577 4.340 -0.000 0.000 0.287 49 L C 1.323 177.990 176.870 -0.338 0.000 1.039 49 L CA -0.311 54.408 54.840 -0.201 0.000 0.829 49 L CB 1.471 43.325 42.059 -0.342 0.000 1.211 49 L HN -0.084 nan 8.230 nan 0.000 0.427 50 E N 3.684 123.824 120.200 -0.100 0.000 2.114 50 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 50 E C 1.581 178.147 176.600 -0.056 0.000 1.008 50 E CA 2.004 58.375 56.400 -0.049 0.000 0.810 50 E CB 0.006 29.744 29.700 0.062 0.000 0.739 50 E HN 0.803 nan 8.360 nan 0.000 0.456 51 W N 1.147 122.459 121.300 0.020 0.000 2.468 51 W HA 0.007 4.667 4.660 -0.000 0.000 0.262 51 W C 0.225 176.760 176.519 0.027 0.000 1.241 51 W CA 0.389 57.749 57.345 0.025 0.000 1.232 51 W CB -1.183 28.298 29.460 0.036 0.000 1.124 51 W HN -0.247 nan 8.180 nan 0.000 0.597 52 T N 3.273 117.414 114.554 -0.689 0.000 2.834 52 T HA -0.031 4.319 4.350 -0.000 0.000 0.298 52 T C 0.803 175.342 174.700 -0.269 0.000 0.966 52 T CA 0.091 61.823 62.100 -0.612 0.000 1.141 52 T CB 1.168 69.556 68.868 -0.799 0.000 0.905 52 T HN -0.097 nan 8.240 nan 0.000 0.535 53 D N 2.578 122.886 120.400 -0.153 0.000 2.158 53 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 53 D C 2.123 178.352 176.300 -0.119 0.000 0.995 53 D CA 1.390 55.337 54.000 -0.088 0.000 0.846 53 D CB -0.085 40.689 40.800 -0.044 0.000 0.941 53 D HN 0.515 nan 8.370 nan 0.000 0.456 54 T N 0.241 114.691 114.554 -0.173 0.000 2.595 54 T HA -0.197 4.153 4.350 -0.000 0.000 0.264 54 T C 1.959 176.563 174.700 -0.161 0.000 1.058 54 T CA 2.078 64.074 62.100 -0.174 0.000 1.166 54 T CB -0.516 68.206 68.868 -0.243 0.000 0.863 54 T HN 0.227 nan 8.240 nan 0.000 0.415 55 A N 1.805 124.503 122.820 -0.205 0.000 1.948 55 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 55 A C 1.625 179.143 177.584 -0.109 0.000 1.177 55 A CA 1.223 53.163 52.037 -0.162 0.000 0.636 55 A CB -0.456 18.425 19.000 -0.198 0.000 0.815 55 A HN 0.437 nan 8.150 nan 0.000 0.449 56 R N 0.000 120.438 120.500 -0.103 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.064 56.100 -0.061 0.000 0.000 56 R CB 0.000 30.274 30.300 -0.043 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000