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_U 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 0.000 176.281 176.300 -0.031 0.000 0.893 4 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 4 R CB 0.000 30.231 30.300 -0.114 0.000 0.687 5 E N 0.579 120.754 120.200 -0.042 0.000 2.222 5 E HA 0.249 4.599 4.350 -0.000 0.000 0.267 5 E C -1.104 175.503 176.600 0.012 0.000 0.884 5 E CA -0.618 55.778 56.400 -0.007 0.000 0.764 5 E CB 1.964 31.655 29.700 -0.015 0.000 1.169 5 E HN 0.526 nan 8.360 nan 0.000 0.413 6 C N 4.867 124.200 119.300 0.055 0.000 2.648 6 C HA 0.048 4.508 4.460 -0.000 0.000 0.406 6 C C 1.018 176.041 174.990 0.056 0.000 1.406 6 C CA -0.317 58.756 59.018 0.091 0.000 1.610 6 C CB -0.867 26.970 27.740 0.162 0.000 2.451 6 C HN 0.757 nan 8.230 nan 0.000 0.608 7 D N 2.813 123.219 120.400 0.011 0.000 2.389 7 D HA -0.081 4.559 4.640 -0.000 0.000 0.221 7 D C 0.978 177.287 176.300 0.014 0.000 0.974 7 D CA 1.340 55.327 54.000 -0.021 0.000 0.923 7 D CB 0.014 40.778 40.800 -0.060 0.000 0.892 7 D HN 0.894 nan 8.370 nan 0.000 0.518 8 Y N 0.246 120.512 120.300 -0.056 0.000 2.382 8 Y HA -0.050 4.500 4.550 -0.000 0.000 0.263 8 Y C 2.500 178.405 175.900 0.009 0.000 1.103 8 Y CA 1.006 59.121 58.100 0.024 0.000 1.223 8 Y CB -0.535 38.043 38.460 0.197 0.000 1.124 8 Y HN 0.129 nan 8.280 nan 0.000 0.501 9 C N -0.165 119.252 119.300 0.195 0.000 2.464 9 C HA 0.435 4.895 4.460 -0.000 0.000 0.278 9 C C 2.051 177.035 174.990 -0.009 0.000 1.375 9 C CA 0.683 59.720 59.018 0.030 0.000 1.761 9 C CB -0.523 27.352 27.740 0.224 0.000 1.944 9 C HN 1.000 nan 8.230 nan 0.000 0.509 10 G N 0.589 109.410 108.800 0.036 0.000 2.194 10 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.236 10 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.236 10 G C 0.232 175.154 174.900 0.037 0.000 0.987 10 G CA 0.704 45.812 45.100 0.012 0.000 0.635 10 G HN 1.113 nan 8.290 nan 0.000 0.520 11 T N -0.260 114.339 114.554 0.075 0.000 2.813 11 T HA 0.480 4.830 4.350 -0.000 0.000 0.297 11 T C -0.204 174.534 174.700 0.064 0.000 1.036 11 T CA -0.056 62.089 62.100 0.075 0.000 1.044 11 T CB 1.446 70.377 68.868 0.105 0.000 0.993 11 T HN 0.084 nan 8.240 nan 0.000 0.535 12 D N 1.209 121.640 120.400 0.051 0.000 2.343 12 D HA 0.212 4.852 4.640 -0.000 0.000 0.255 12 D C 0.304 176.636 176.300 0.053 0.000 1.187 12 D CA -0.060 53.964 54.000 0.040 0.000 0.875 12 D CB 0.471 41.288 40.800 0.028 0.000 1.136 12 D HN 0.492 nan 8.370 nan 0.000 0.469 13 I N 2.280 122.882 120.570 0.054 0.000 2.494 13 I HA -0.073 4.097 4.170 -0.000 0.000 0.289 13 I C 1.048 177.197 176.117 0.054 0.000 1.106 13 I CA -0.209 61.132 61.300 0.069 0.000 1.369 13 I CB 0.183 38.233 38.000 0.083 0.000 1.410 13 I HN 0.224 nan 8.210 nan 0.000 0.523 14 E N 10.810 131.043 120.200 0.054 0.000 2.558 14 E HA 0.029 4.379 4.350 -0.000 0.000 0.255 14 E C -2.106 174.519 176.600 0.042 0.000 0.968 14 E CA -1.083 55.342 56.400 0.042 0.000 0.939 14 E CB 0.392 30.116 29.700 0.041 0.000 0.921 14 E HN 0.244 nan 8.360 nan 0.000 0.477 15 P HA 0.052 nan 4.420 nan 0.000 0.266 15 P C 0.299 177.619 177.300 0.034 0.000 1.195 15 P CA 0.826 63.945 63.100 0.032 0.000 0.768 15 P CB 0.656 32.370 31.700 0.023 0.000 0.838 16 G N 0.859 109.682 108.800 0.038 0.000 2.225 16 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.264 16 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.264 16 G C -0.045 174.879 174.900 0.040 0.000 1.060 16 G CA 0.218 45.340 45.100 0.036 0.000 0.833 16 G HN 0.793 nan 8.290 nan 0.000 0.498 17 T N -1.434 113.151 114.554 0.052 0.000 2.840 17 T HA 0.857 5.207 4.350 -0.000 0.000 0.317 17 T C 0.412 175.160 174.700 0.081 0.000 1.401 17 T CA 0.912 63.047 62.100 0.058 0.000 1.028 17 T CB 1.782 70.682 68.868 0.054 0.000 1.317 17 T HN 2.223 nan 8.240 nan 0.000 0.495 18 G N 1.158 110.008 108.800 0.084 0.000 2.756 18 G HA2 0.111 4.071 3.960 -0.000 0.000 0.678 18 G HA3 0.111 4.071 3.960 -0.000 0.000 0.678 18 G C -0.716 174.255 174.900 0.119 0.000 1.349 18 G CA -0.422 44.749 45.100 0.117 0.000 0.847 18 G HN 0.900 nan 8.290 nan 0.000 0.548 19 T N 0.846 115.495 114.554 0.157 0.000 2.893 19 T HA 0.696 5.046 4.350 -0.000 0.000 0.291 19 T C 0.153 174.956 174.700 0.172 0.000 1.028 19 T CA -0.450 61.737 62.100 0.145 0.000 0.995 19 T CB 1.816 70.760 68.868 0.127 0.000 1.051 19 T HN 0.801 nan 8.240 nan 0.000 0.470 20 M N 3.695 123.336 119.600 0.070 0.000 2.078 20 M HA 0.505 4.985 4.480 -0.000 0.000 0.320 20 M C -1.686 174.643 176.300 0.048 0.000 0.969 20 M CA -0.882 54.359 55.300 -0.099 0.000 0.929 20 M CB 0.585 32.982 32.600 -0.339 0.000 1.504 20 M HN 0.649 nan 8.290 nan 0.000 0.419 21 F N 5.871 125.821 119.950 -0.001 0.000 2.410 21 F HA 0.481 5.008 4.527 -0.000 0.000 0.348 21 F C -1.082 174.669 175.800 -0.081 0.000 1.106 21 F CA -0.453 57.543 58.000 -0.007 0.000 1.163 21 F CB 0.927 39.992 39.000 0.108 0.000 1.129 21 F HN 0.262 nan 8.300 nan 0.000 0.516 22 V N 7.161 126.577 119.914 -0.829 0.000 2.318 22 V HA 0.186 4.306 4.120 -0.000 0.000 0.271 22 V C 0.432 175.958 176.094 -0.947 0.000 1.030 22 V CA -0.751 61.171 62.300 -0.630 0.000 0.844 22 V CB 0.038 31.667 31.823 -0.324 0.000 1.015 22 V HN 0.701 nan 8.190 nan 0.000 0.460 23 H N 3.002 121.681 119.070 -0.653 0.000 2.822 23 H HA 0.038 4.594 4.556 -0.000 0.000 0.373 23 H C 1.195 176.397 175.328 -0.210 0.000 1.223 23 H CA 0.379 56.205 56.048 -0.370 0.000 1.436 23 H CB 1.435 31.157 29.762 -0.068 0.000 1.439 23 H HN 0.533 nan 8.280 nan 0.000 0.618 24 K N 0.673 121.103 120.400 0.051 0.000 2.032 24 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 24 K C 1.250 177.861 176.600 0.020 0.000 1.048 24 K CA 2.027 58.330 56.287 0.026 0.000 0.927 24 K CB -0.114 32.422 32.500 0.060 0.000 0.712 24 K HN 0.645 nan 8.250 nan 0.000 0.441 25 D N -1.616 118.808 120.400 0.039 0.000 2.350 25 D HA -0.052 4.588 4.640 -0.000 0.000 0.216 25 D C 1.190 177.490 176.300 0.001 0.000 0.968 25 D CA 1.232 55.241 54.000 0.015 0.000 0.894 25 D CB 0.135 40.940 40.800 0.008 0.000 0.909 25 D HN 0.507 nan 8.370 nan 0.000 0.520 26 G N -0.553 108.247 108.800 -0.001 0.000 2.231 26 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.206 26 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.206 26 G C 0.540 175.436 174.900 -0.007 0.000 0.996 26 G CA 0.191 45.282 45.100 -0.015 0.000 0.645 26 G HN 0.762 nan 8.290 nan 0.000 0.498 27 A N 0.019 122.841 122.820 0.003 0.000 2.492 27 A HA 0.602 4.922 4.320 -0.000 0.000 0.236 27 A C 0.527 178.166 177.584 0.092 0.000 1.078 27 A CA 1.659 53.691 52.037 -0.008 0.000 0.773 27 A CB 0.311 19.212 19.000 -0.165 0.000 1.023 27 A HN 0.863 nan 8.150 nan 0.000 0.504 28 T N 1.193 115.802 114.554 0.093 0.000 2.881 28 T HA 0.591 4.941 4.350 -0.000 0.000 0.290 28 T C -0.712 174.060 174.700 0.120 0.000 1.000 28 T CA -0.194 61.958 62.100 0.087 0.000 0.978 28 T CB 1.462 70.346 68.868 0.026 0.000 0.997 28 T HN 0.647 nan 8.240 nan 0.000 0.443 29 T N 3.186 117.790 114.554 0.084 0.000 2.840 29 T HA 0.372 4.722 4.350 -0.000 0.000 0.287 29 T C -0.882 173.675 174.700 -0.238 0.000 0.991 29 T CA -0.661 61.425 62.100 -0.023 0.000 0.964 29 T CB 0.447 69.330 68.868 0.025 0.000 0.954 29 T HN 0.492 nan 8.240 nan 0.000 0.438 30 H N 2.006 120.969 119.070 -0.177 0.000 2.652 30 H HA 0.472 5.028 4.556 -0.000 0.000 0.298 30 H C -0.651 174.571 175.328 -0.176 0.000 1.076 30 H CA -0.319 55.678 56.048 -0.086 0.000 1.360 30 H CB 0.209 29.960 29.762 -0.018 0.000 1.421 30 H HN 0.468 nan 8.280 nan 0.000 0.464 31 F N 1.178 121.228 119.950 0.166 0.000 2.422 31 F HA 0.158 4.685 4.527 -0.000 0.000 0.333 31 F C 1.337 177.208 175.800 0.118 0.000 1.095 31 F CA -0.830 57.247 58.000 0.128 0.000 1.038 31 F CB 1.113 40.145 39.000 0.053 0.000 1.156 31 F HN 0.700 nan 8.300 nan 0.000 0.483 32 C N -0.862 118.628 119.300 0.315 0.000 2.495 32 C HA 0.380 4.840 4.460 -0.000 0.000 0.275 32 C C 0.739 175.829 174.990 0.166 0.000 1.392 32 C CA 0.371 59.514 59.018 0.209 0.000 1.766 32 C CB -1.568 26.284 27.740 0.186 0.000 1.933 32 C HN 0.762 nan 8.230 nan 0.000 0.519 33 S N -0.324 115.478 115.700 0.170 0.000 2.661 33 S HA 0.453 4.923 4.470 -0.000 0.000 0.268 33 S C 0.440 175.035 174.600 -0.007 0.000 1.162 33 S CA 0.360 58.604 58.200 0.074 0.000 0.817 33 S CB 0.751 63.987 63.200 0.061 0.000 1.141 33 S HN 0.748 nan 8.310 nan 0.000 0.477 34 S N 0.712 116.376 115.700 -0.060 0.000 2.387 34 S HA -0.080 4.390 4.470 -0.000 0.000 0.226 34 S C 1.690 176.195 174.600 -0.159 0.000 1.026 34 S CA 1.091 59.208 58.200 -0.139 0.000 0.972 34 S CB -0.735 62.399 63.200 -0.110 0.000 0.814 34 S HN 0.777 nan 8.310 nan 0.000 0.477 35 K N 0.657 121.000 120.400 -0.094 0.000 2.044 35 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 35 K C 2.103 178.671 176.600 -0.052 0.000 1.049 35 K CA 1.905 58.144 56.287 -0.081 0.000 0.927 35 K CB -0.620 31.823 32.500 -0.095 0.000 0.713 35 K HN 0.515 nan 8.250 nan 0.000 0.443 36 C N 1.158 120.454 119.300 -0.007 0.000 2.446 36 C HA -0.033 4.427 4.460 -0.000 0.000 0.277 36 C C 2.327 176.991 174.990 -0.544 0.000 1.275 36 C CA 0.733 59.677 59.018 -0.123 0.000 1.727 36 C CB -0.780 27.097 27.740 0.228 0.000 2.010 36 C HN 0.580 nan 8.230 nan 0.000 0.486 37 E N 1.131 120.937 120.200 -0.656 0.000 2.058 37 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 37 E C 1.790 178.007 176.600 -0.638 0.000 0.997 37 E CA 1.195 56.916 56.400 -1.132 0.000 0.801 37 E CB -0.306 28.806 29.700 -0.979 0.000 0.746 37 E HN 0.623 nan 8.360 nan 0.000 0.450 38 N N 0.800 119.263 118.700 -0.396 0.000 2.244 38 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 38 N C 1.440 176.845 175.510 -0.175 0.000 1.016 38 N CA 0.931 53.832 53.050 -0.248 0.000 0.866 38 N CB -0.296 38.090 38.487 -0.169 0.000 0.980 38 N HN 0.153 nan 8.380 nan 0.000 0.430 39 N N 0.913 119.513 118.700 -0.166 0.000 2.171 39 N HA 0.008 4.748 4.740 -0.000 0.000 0.184 39 N C 1.737 177.220 175.510 -0.044 0.000 1.021 39 N CA 1.191 54.225 53.050 -0.027 0.000 0.854 39 N CB -0.199 38.380 38.487 0.155 0.000 0.994 39 N HN 0.190 nan 8.380 nan 0.000 0.426 40 A N 0.710 123.368 122.820 -0.268 0.000 1.933 40 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 40 A C 1.534 179.107 177.584 -0.019 0.000 1.175 40 A CA 1.564 53.574 52.037 -0.045 0.000 0.628 40 A CB -0.408 18.557 19.000 -0.058 0.000 0.814 40 A HN 0.151 nan 8.150 nan 0.000 0.444 41 D N -0.168 120.152 120.400 -0.134 0.000 2.264 41 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 41 D C 1.478 177.748 176.300 -0.050 0.000 0.966 41 D CA 0.711 54.640 54.000 -0.118 0.000 0.864 41 D CB -0.175 40.512 40.800 -0.188 0.000 0.933 41 D HN 0.454 nan 8.370 nan 0.000 0.499 42 L N -0.453 120.755 121.223 -0.024 0.000 2.627 42 L HA 0.126 4.466 4.340 -0.000 0.000 0.233 42 L C 1.448 178.340 176.870 0.036 0.000 1.144 42 L CA 0.268 55.112 54.840 0.007 0.000 0.892 42 L CB -0.170 41.902 42.059 0.022 0.000 1.039 42 L HN 0.082 nan 8.230 nan 0.000 0.442 43 G N 0.570 109.400 108.800 0.051 0.000 2.155 43 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 43 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 43 G C 0.363 175.319 174.900 0.095 0.000 0.983 43 G CA -0.079 45.064 45.100 0.072 0.000 0.676 43 G HN 0.389 nan 8.290 nan 0.000 0.528 44 R N 0.366 120.943 120.500 0.127 0.000 2.490 44 R HA 0.475 4.815 4.340 -0.000 0.000 0.278 44 R C -0.040 176.372 176.300 0.186 0.000 1.069 44 R CA -0.220 55.968 56.100 0.145 0.000 1.080 44 R CB 0.775 31.182 30.300 0.178 0.000 1.030 44 R HN 0.431 nan 8.270 nan 0.000 0.491 45 E N 1.135 121.378 120.200 0.073 0.000 2.134 45 E HA 0.165 4.515 4.350 -0.000 0.000 0.278 45 E C 0.441 176.926 176.600 -0.191 0.000 0.959 45 E CA -0.346 56.038 56.400 -0.028 0.000 0.783 45 E CB 1.725 31.402 29.700 -0.037 0.000 1.095 45 E HN 0.715 nan 8.360 nan 0.000 0.399 46 A N 4.637 127.158 122.820 -0.499 0.000 1.971 46 A HA -0.320 4.000 4.320 -0.000 0.000 0.222 46 A C 1.966 179.290 177.584 -0.434 0.000 1.182 46 A CA 2.066 53.668 52.037 -0.725 0.000 0.649 46 A CB -0.583 17.805 19.000 -1.020 0.000 0.818 46 A HN 0.755 nan 8.150 nan 0.000 0.458 47 R N -0.864 119.462 120.500 -0.290 0.000 2.189 47 R HA -0.015 4.325 4.340 -0.000 0.000 0.223 47 R C 0.640 176.839 176.300 -0.168 0.000 1.092 47 R CA 1.358 57.336 56.100 -0.204 0.000 0.989 47 R CB -0.489 29.725 30.300 -0.142 0.000 0.876 47 R HN 0.437 nan 8.270 nan 0.000 0.457 48 N N 0.828 119.435 118.700 -0.156 0.000 2.336 48 N HA 0.126 4.866 4.740 -0.000 0.000 0.189 48 N C -0.332 175.108 175.510 -0.117 0.000 1.113 48 N CA 0.354 53.341 53.050 -0.104 0.000 0.858 48 N CB 0.542 38.994 38.487 -0.058 0.000 0.970 48 N HN 0.228 nan 8.380 nan 0.000 0.471 49 L N 0.975 122.062 121.223 -0.226 0.000 2.298 49 L HA 0.292 4.632 4.340 -0.000 0.000 0.284 49 L C 1.220 177.871 176.870 -0.365 0.000 1.013 49 L CA -0.418 54.236 54.840 -0.309 0.000 0.824 49 L CB 1.854 43.564 42.059 -0.582 0.000 1.221 49 L HN -0.108 nan 8.230 nan 0.000 0.418 50 E N 3.521 123.635 120.200 -0.143 0.000 2.171 50 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 50 E C 1.516 178.108 176.600 -0.013 0.000 0.997 50 E CA 1.854 58.222 56.400 -0.053 0.000 0.810 50 E CB 0.033 29.761 29.700 0.047 0.000 0.738 50 E HN 0.805 nan 8.360 nan 0.000 0.467 51 W N 1.444 122.758 121.300 0.023 0.000 2.595 51 W HA 0.043 4.703 4.660 -0.000 0.000 0.257 51 W C 0.061 176.599 176.519 0.031 0.000 1.267 51 W CA 0.263 57.625 57.345 0.029 0.000 1.300 51 W CB -0.957 28.526 29.460 0.037 0.000 1.120 51 W HN -0.260 nan 8.180 nan 0.000 0.618 52 T N 3.049 117.343 114.554 -0.434 0.000 2.888 52 T HA -0.050 4.300 4.350 -0.000 0.000 0.301 52 T C 0.670 175.283 174.700 -0.145 0.000 1.001 52 T CA 0.104 61.963 62.100 -0.401 0.000 1.147 52 T CB 1.326 69.819 68.868 -0.626 0.000 0.931 52 T HN -0.121 nan 8.240 nan 0.000 0.541 53 D N 2.172 122.540 120.400 -0.054 0.000 2.149 53 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 53 D C 2.139 178.398 176.300 -0.069 0.000 0.990 53 D CA 1.236 55.221 54.000 -0.026 0.000 0.839 53 D CB -0.135 40.670 40.800 0.009 0.000 0.948 53 D HN 0.530 nan 8.370 nan 0.000 0.460 54 T N 0.259 114.742 114.554 -0.118 0.000 2.595 54 T HA -0.201 4.149 4.350 -0.000 0.000 0.264 54 T C 1.950 176.573 174.700 -0.128 0.000 1.058 54 T CA 2.028 64.048 62.100 -0.133 0.000 1.166 54 T CB -0.562 68.187 68.868 -0.198 0.000 0.863 54 T HN 0.204 nan 8.240 nan 0.000 0.415 55 A N 2.695 125.413 122.820 -0.170 0.000 1.873 55 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 55 A C 1.552 179.083 177.584 -0.088 0.000 1.193 55 A CA 1.666 53.619 52.037 -0.140 0.000 0.629 55 A CB -0.715 18.178 19.000 -0.178 0.000 0.826 55 A HN 0.731 nan 8.150 nan 0.000 0.447 56 R N 0.000 120.456 120.500 -0.074 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.077 56.100 -0.038 0.000 0.000 56 R CB 0.000 30.292 30.300 -0.014 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000