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 3ccu_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 K N 1.258 121.656 120.400 -0.004 0.000 2.339 2 K HA 0.305 4.625 4.320 0.000 0.000 0.264 2 K C -0.001 176.597 176.600 -0.003 0.000 0.986 2 K CA -0.650 55.635 56.287 -0.004 0.000 0.866 2 K CB 2.035 34.533 32.500 -0.004 0.000 1.103 2 K HN 0.795 nan 8.250 nan 0.000 0.441 3 K N 0.286 120.683 120.400 -0.005 0.000 2.143 3 K HA 0.312 4.632 4.320 0.000 0.000 0.272 3 K C 0.325 176.923 176.600 -0.003 0.000 1.001 3 K CA -0.534 55.751 56.287 -0.003 0.000 0.915 3 K CB 1.080 33.578 32.500 -0.004 0.000 1.047 3 K HN 0.481 nan 8.250 nan 0.000 0.458 4 S N 1.522 117.221 115.700 -0.001 0.000 2.661 4 S HA 0.071 4.541 4.470 0.000 0.000 0.265 4 S C 1.015 175.615 174.600 -0.001 0.000 1.225 4 S CA -0.568 57.632 58.200 -0.001 0.000 0.986 4 S CB 1.305 64.505 63.200 0.000 0.000 1.008 4 S HN 0.874 nan 8.310 nan 0.000 0.565 5 K N 0.036 120.436 120.400 -0.001 0.000 2.097 5 K HA -0.050 4.270 4.320 0.000 0.000 0.205 5 K C 2.176 178.777 176.600 0.001 0.000 1.050 5 K CA 1.147 57.434 56.287 -0.000 0.000 0.938 5 K CB -0.814 31.685 32.500 -0.000 0.000 0.718 5 K HN 0.726 nan 8.250 nan 0.000 0.442 6 A N 0.420 123.241 122.820 0.001 0.000 1.898 6 A HA -0.099 4.221 4.320 0.000 0.000 0.216 6 A C 2.162 179.748 177.584 0.003 0.000 1.181 6 A CA 1.950 53.988 52.037 0.002 0.000 0.620 6 A CB -0.931 18.071 19.000 0.003 0.000 0.819 6 A HN 0.371 nan 8.150 nan 0.000 0.442 7 T N -0.362 114.194 114.554 0.002 0.000 2.720 7 T HA -0.162 4.188 4.350 0.000 0.000 0.268 7 T C 1.985 176.687 174.700 0.002 0.000 1.037 7 T CA 1.836 63.938 62.100 0.003 0.000 1.144 7 T CB -0.180 68.690 68.868 0.002 0.000 0.864 7 T HN 0.604 nan 8.240 nan 0.000 0.444 8 K N 0.879 121.279 120.400 0.000 0.000 2.057 8 K HA -0.092 4.228 4.320 0.000 0.000 0.207 8 K C 2.217 178.818 176.600 0.001 0.000 1.049 8 K CA 1.265 57.552 56.287 -0.001 0.000 0.931 8 K CB 0.012 32.511 32.500 -0.003 0.000 0.714 8 K HN 0.219 nan 8.250 nan 0.000 0.440 9 K N 0.064 120.465 120.400 0.002 0.000 2.057 9 K HA -0.125 4.195 4.320 0.000 0.000 0.207 9 K C 2.263 178.866 176.600 0.005 0.000 1.049 9 K CA 1.503 57.792 56.287 0.003 0.000 0.931 9 K CB -0.058 32.444 32.500 0.004 0.000 0.714 9 K HN 0.137 nan 8.250 nan 0.000 0.440 10 R N 0.741 121.244 120.500 0.006 0.000 2.066 10 R HA -0.045 4.295 4.340 0.000 0.000 0.232 10 R C 2.384 178.689 176.300 0.009 0.000 1.131 10 R CA 1.075 57.179 56.100 0.007 0.000 0.955 10 R CB -0.412 29.892 30.300 0.008 0.000 0.851 10 R HN 0.137 nan 8.270 nan 0.000 0.432 11 L N 0.356 121.583 121.223 0.007 0.000 2.083 11 L HA -0.186 4.154 4.340 0.000 0.000 0.209 11 L C 2.686 179.561 176.870 0.007 0.000 1.083 11 L CA 1.173 56.018 54.840 0.008 0.000 0.752 11 L CB -0.605 41.457 42.059 0.004 0.000 0.899 11 L HN 0.279 nan 8.230 nan 0.000 0.433 12 A N 0.172 122.995 122.820 0.005 0.000 1.858 12 A HA -0.276 4.044 4.320 0.000 0.000 0.216 12 A C 2.397 179.986 177.584 0.008 0.000 1.190 12 A CA 2.084 54.124 52.037 0.005 0.000 0.617 12 A CB -0.488 18.514 19.000 0.004 0.000 0.827 12 A HN 0.324 nan 8.150 nan 0.000 0.443 13 K N -0.342 120.064 120.400 0.009 0.000 2.032 13 K HA -0.117 4.203 4.320 0.000 0.000 0.209 13 K C 1.940 178.548 176.600 0.013 0.000 1.048 13 K CA 1.561 57.855 56.287 0.011 0.000 0.927 13 K CB -0.365 32.142 32.500 0.011 0.000 0.712 13 K HN 0.477 nan 8.250 nan 0.000 0.441 14 L N 0.755 121.987 121.223 0.015 0.000 2.042 14 L HA -0.239 4.101 4.340 0.000 0.000 0.210 14 L C 2.324 179.207 176.870 0.022 0.000 1.076 14 L CA 1.781 56.633 54.840 0.019 0.000 0.749 14 L CB -0.566 41.506 42.059 0.021 0.000 0.893 14 L HN 0.377 nan 8.230 nan 0.000 0.432 15 D N -0.068 120.343 120.400 0.019 0.000 2.117 15 D HA -0.239 4.401 4.640 0.000 0.000 0.197 15 D C 1.974 178.286 176.300 0.019 0.000 0.987 15 D CA 1.423 55.435 54.000 0.021 0.000 0.829 15 D CB -0.083 40.725 40.800 0.014 0.000 0.961 15 D HN 0.215 nan 8.370 nan 0.000 0.460 16 N N -0.559 118.149 118.700 0.015 0.000 2.120 16 N HA -0.183 4.557 4.740 0.000 0.000 0.188 16 N C 1.728 177.244 175.510 0.011 0.000 1.024 16 N CA 0.761 53.819 53.050 0.013 0.000 0.852 16 N CB 0.003 38.497 38.487 0.012 0.000 1.003 16 N HN 0.339 nan 8.380 nan 0.000 0.424 17 Q N 0.191 119.998 119.800 0.011 0.000 2.291 17 Q HA -0.081 4.259 4.340 0.000 0.000 0.206 17 Q C 1.030 177.034 176.000 0.006 0.000 0.976 17 Q CA 0.888 56.695 55.803 0.008 0.000 0.875 17 Q CB -0.218 28.527 28.738 0.011 0.000 0.927 17 Q HN 0.432 nan 8.270 nan 0.000 0.450 18 N N 0.599 119.308 118.700 0.015 0.000 2.571 18 N HA -0.057 4.683 4.740 0.000 0.000 0.189 18 N C -0.356 175.162 175.510 0.013 0.000 1.154 18 N CA -0.088 52.974 53.050 0.021 0.000 0.907 18 N CB 0.339 38.850 38.487 0.040 0.000 0.977 18 N HN 0.157 nan 8.380 nan 0.000 0.449 19 S N -0.595 115.106 115.700 0.002 0.000 2.632 19 S HA 0.233 4.703 4.470 0.000 0.000 0.267 19 S C 0.269 174.852 174.600 -0.029 0.000 1.276 19 S CA -0.912 57.284 58.200 -0.007 0.000 0.998 19 S CB 1.976 65.173 63.200 -0.006 0.000 0.953 19 S HN 0.183 nan 8.310 nan 0.000 0.547 20 R N -0.128 120.350 120.500 -0.037 0.000 2.637 20 R HA 0.374 4.714 4.340 0.000 0.000 0.269 20 R C -0.891 175.349 176.300 -0.100 0.000 1.089 20 R CA -0.585 55.477 56.100 -0.063 0.000 1.177 20 R CB 0.312 30.580 30.300 -0.053 0.000 1.091 20 R HN 0.593 nan 8.270 nan 0.000 0.540 21 V N 5.483 125.317 119.914 -0.133 0.000 2.439 21 V HA 0.120 4.240 4.120 0.000 0.000 0.271 21 V C -1.658 174.299 176.094 -0.229 0.000 1.040 21 V CA -1.200 60.983 62.300 -0.194 0.000 1.002 21 V CB 0.451 32.156 31.823 -0.197 0.000 1.000 21 V HN 0.831 nan 8.190 nan 0.000 0.477 22 P HA -0.034 nan 4.420 nan 0.000 0.266 22 P C 0.819 177.910 177.300 -0.348 0.000 1.186 22 P CA 0.329 63.215 63.100 -0.357 0.000 0.767 22 P CB 0.782 32.121 31.700 -0.603 0.000 0.820 23 A N 4.558 127.289 122.820 -0.147 0.000 1.917 23 A HA -0.186 4.134 4.320 0.000 0.000 0.219 23 A C 2.087 179.669 177.584 -0.003 0.000 1.182 23 A CA 1.922 53.932 52.037 -0.045 0.000 0.633 23 A CB -1.692 17.334 19.000 0.043 0.000 0.819 23 A HN 0.861 nan 8.150 nan 0.000 0.448 24 W N -0.112 121.186 121.300 -0.004 0.000 2.374 24 W HA -0.071 4.589 4.660 -0.000 0.000 0.288 24 W C 1.310 177.828 176.519 -0.003 0.000 1.218 24 W CA 1.264 58.607 57.345 -0.003 0.000 1.245 24 W CB -1.220 28.238 29.460 -0.002 0.000 1.126 24 W HN 0.127 nan 8.180 nan 0.000 0.545 25 V N 2.304 121.972 119.914 -0.410 0.000 2.490 25 V HA -0.330 3.790 4.120 0.000 0.000 0.250 25 V C 2.760 178.788 176.094 -0.110 0.000 1.061 25 V CA 2.009 64.101 62.300 -0.347 0.000 1.064 25 V CB -0.721 30.745 31.823 -0.595 0.000 0.670 25 V HN 0.074 nan 8.190 nan 0.000 0.461 26 M N -0.617 118.925 119.600 -0.096 0.000 2.086 26 M HA -0.111 4.369 4.480 0.000 0.000 0.261 26 M C 2.219 178.526 176.300 0.011 0.000 1.067 26 M CA 1.882 57.156 55.300 -0.042 0.000 1.116 26 M CB -1.144 31.431 32.600 -0.040 0.000 1.348 26 M HN 0.284 nan 8.290 nan 0.000 0.407 27 L N -0.246 121.008 121.223 0.051 0.000 2.027 27 L HA -0.198 4.142 4.340 0.000 0.000 0.206 27 L C 2.671 179.591 176.870 0.083 0.000 1.074 27 L CA 1.266 56.150 54.840 0.072 0.000 0.745 27 L CB -0.763 41.357 42.059 0.101 0.000 0.898 27 L HN 0.320 nan 8.230 nan 0.000 0.433 28 K N 0.089 120.568 120.400 0.131 0.000 2.097 28 K HA -0.183 4.137 4.320 0.000 0.000 0.206 28 K C 1.919 178.568 176.600 0.082 0.000 1.049 28 K CA 1.924 58.292 56.287 0.135 0.000 0.933 28 K CB -0.028 32.620 32.500 0.245 0.000 0.717 28 K HN 0.427 nan 8.250 nan 0.000 0.442 29 T N -2.089 112.498 114.554 0.054 0.000 3.129 29 T HA 0.036 4.386 4.350 0.000 0.000 0.251 29 T C -0.082 174.632 174.700 0.022 0.000 1.117 29 T CA 0.395 62.513 62.100 0.030 0.000 1.034 29 T CB -0.087 68.785 68.868 0.006 0.000 0.968 29 T HN 0.213 nan 8.240 nan 0.000 0.526 30 D N 1.672 122.087 120.400 0.026 0.000 2.772 30 D HA -0.164 4.476 4.640 0.000 0.000 0.233 30 D C 0.302 176.608 176.300 0.010 0.000 1.143 30 D CA 1.033 55.044 54.000 0.019 0.000 0.700 30 D CB -1.273 39.539 40.800 0.020 0.000 1.076 30 D HN 0.762 nan 8.370 nan 0.000 0.430 36 N N 1.897 120.402 118.700 -0.326 0.000 2.555 36 N HA 0.063 4.803 4.740 0.000 0.000 0.244 36 N C 0.362 175.745 175.510 -0.211 0.000 1.114 36 N CA 0.094 52.987 53.050 -0.261 0.000 0.963 36 N CB 0.350 38.758 38.487 -0.133 0.000 1.276 36 N HN 0.525 nan 8.380 nan 0.000 0.510 37 H N 1.300 120.357 119.070 -0.020 0.000 2.543 37 H HA -0.005 4.551 4.556 0.000 0.000 0.286 37 H C 0.393 175.715 175.328 -0.010 0.000 1.037 37 H CA 1.018 57.057 56.048 -0.015 0.000 1.250 37 H CB 0.485 30.237 29.762 -0.015 0.000 1.373 37 H HN 0.395 nan 8.280 nan 0.000 0.580 38 K N 1.027 121.463 120.400 0.061 0.000 2.681 38 K HA 0.165 4.485 4.320 0.000 0.000 0.211 38 K C -0.219 176.396 176.600 0.025 0.000 1.075 38 K CA -0.231 56.082 56.287 0.043 0.000 1.141 38 K CB 0.678 33.199 32.500 0.035 0.000 0.896 38 K HN 0.167 nan 8.250 nan 0.000 0.470 39 R N 1.960 122.472 120.500 0.019 0.000 2.351 39 R HA 0.125 4.465 4.340 0.000 0.000 0.318 39 R C 0.004 176.326 176.300 0.037 0.000 1.055 39 R CA 0.148 56.261 56.100 0.021 0.000 0.968 39 R CB 0.504 30.809 30.300 0.008 0.000 0.974 39 R HN 0.090 nan 8.270 nan 0.000 0.439 40 R N 2.271 122.802 120.500 0.052 0.000 2.562 40 R HA 0.186 4.526 4.340 0.000 0.000 0.298 40 R C -1.204 175.160 176.300 0.107 0.000 0.961 40 R CA -0.795 55.343 56.100 0.064 0.000 0.881 40 R CB 1.117 31.446 30.300 0.049 0.000 1.159 40 R HN 0.556 nan 8.270 nan 0.000 0.450 41 H N 4.030 123.082 119.070 -0.030 0.000 2.463 41 H HA 0.146 4.702 4.556 -0.000 0.000 0.332 41 H C 0.893 176.177 175.328 -0.073 0.000 1.127 41 H CA -0.603 55.398 56.048 -0.079 0.000 1.238 41 H CB 0.724 30.363 29.762 -0.205 0.000 1.478 41 H HN 0.728 nan 8.280 nan 0.000 0.499 42 W N 4.430 125.410 121.300 -0.534 0.000 2.363 42 W HA -0.119 4.541 4.660 0.000 0.000 0.296 42 W C 1.152 177.526 176.519 -0.241 0.000 1.212 42 W CA 0.878 58.020 57.345 -0.339 0.000 1.260 42 W CB -0.358 28.907 29.460 -0.326 0.000 1.131 42 W HN 0.553 nan 8.180 nan 0.000 0.530 43 R N 0.287 120.043 120.500 -1.239 0.000 2.055 43 R HA -0.001 4.339 4.340 0.000 0.000 0.221 43 R C 2.719 178.856 176.300 -0.271 0.000 1.154 43 R CA 0.517 56.128 56.100 -0.815 0.000 0.975 43 R CB -0.250 29.252 30.300 -1.330 0.000 0.869 43 R HN -0.215 nan 8.270 nan 0.000 0.437 44 R N 0.855 121.304 120.500 -0.084 0.000 2.105 44 R HA 0.010 4.350 4.340 0.000 0.000 0.239 44 R C 0.572 176.852 176.300 -0.035 0.000 1.135 44 R CA 0.930 57.001 56.100 -0.050 0.000 0.967 44 R CB -0.650 29.613 30.300 -0.061 0.000 0.861 44 R HN 0.347 nan 8.270 nan 0.000 0.442 45 N N 0.286 118.974 118.700 -0.019 0.000 2.725 45 N HA 0.127 4.867 4.740 0.000 0.000 0.312 45 N C -1.055 174.454 175.510 -0.001 0.000 1.295 45 N CA -0.414 52.634 53.050 -0.003 0.000 0.914 45 N CB 1.040 39.538 38.487 0.017 0.000 1.177 45 N HN -0.134 nan 8.380 nan 0.000 0.601 46 D N -0.345 120.061 120.400 0.011 0.000 2.970 46 D HA 0.217 4.857 4.640 0.000 0.000 0.230 46 D C -0.593 175.720 176.300 0.020 0.000 1.276 46 D CA -0.403 53.607 54.000 0.017 0.000 0.910 46 D CB 1.234 42.041 40.800 0.012 0.000 1.590 46 D HN 0.479 nan 8.370 nan 0.000 0.551 47 T N 0.718 115.287 114.554 0.026 0.000 2.814 47 T HA 0.490 4.840 4.350 0.000 0.000 0.284 47 T C 0.347 175.058 174.700 0.018 0.000 0.998 47 T CA -0.536 61.578 62.100 0.023 0.000 0.935 47 T CB 0.806 69.690 68.868 0.027 0.000 1.167 47 T HN 0.168 nan 8.240 nan 0.000 0.545 48 D N 0.044 120.454 120.400 0.016 0.000 2.478 48 D HA 0.509 5.149 4.640 0.000 0.000 0.269 48 D C 0.285 176.592 176.300 0.012 0.000 1.232 48 D CA -0.064 53.944 54.000 0.013 0.000 1.059 48 D CB 0.157 40.964 40.800 0.011 0.000 1.104 48 D HN 0.874 nan 8.370 nan 0.000 0.566 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440