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 3ccv_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 0.000 176.276 176.300 -0.041 0.000 0.893 4 R CA 0.000 56.055 56.100 -0.075 0.000 0.921 4 R CB 0.000 30.215 30.300 -0.141 0.000 0.687 5 E N 0.549 120.720 120.200 -0.048 0.000 2.248 5 E HA 0.256 4.606 4.350 -0.000 0.000 0.267 5 E C -1.128 175.477 176.600 0.009 0.000 0.877 5 E CA -0.646 55.748 56.400 -0.010 0.000 0.759 5 E CB 2.021 31.711 29.700 -0.016 0.000 1.182 5 E HN 0.538 nan 8.360 nan 0.000 0.418 6 C N 4.803 124.134 119.300 0.052 0.000 2.648 6 C HA 0.054 4.514 4.460 -0.000 0.000 0.406 6 C C 0.929 175.948 174.990 0.049 0.000 1.406 6 C CA -0.317 58.753 59.018 0.086 0.000 1.610 6 C CB -0.911 26.922 27.740 0.156 0.000 2.451 6 C HN 0.740 nan 8.230 nan 0.000 0.608 7 D N 2.920 123.324 120.400 0.007 0.000 2.403 7 D HA -0.069 4.571 4.640 -0.000 0.000 0.227 7 D C 0.839 177.136 176.300 -0.005 0.000 0.995 7 D CA 1.267 55.250 54.000 -0.029 0.000 0.928 7 D CB 0.030 40.793 40.800 -0.062 0.000 0.887 7 D HN 0.898 nan 8.370 nan 0.000 0.529 8 Y N -0.080 120.171 120.300 -0.082 0.000 2.687 8 Y HA -0.031 4.519 4.550 -0.000 0.000 0.246 8 Y C 2.436 178.335 175.900 -0.001 0.000 1.061 8 Y CA 0.745 58.842 58.100 -0.005 0.000 1.400 8 Y CB -0.478 38.067 38.460 0.142 0.000 1.325 8 Y HN 0.123 nan 8.280 nan 0.000 0.498 9 C N -0.200 119.212 119.300 0.186 0.000 2.467 9 C HA 0.462 4.922 4.460 -0.000 0.000 0.279 9 C C 2.057 177.042 174.990 -0.009 0.000 1.347 9 C CA 0.817 59.859 59.018 0.041 0.000 1.748 9 C CB -0.414 27.480 27.740 0.256 0.000 1.977 9 C HN 1.000 nan 8.230 nan 0.000 0.501 10 G N 0.476 109.297 108.800 0.035 0.000 2.213 10 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.226 10 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.226 10 G C 0.266 175.188 174.900 0.037 0.000 0.992 10 G CA 0.691 45.797 45.100 0.011 0.000 0.632 10 G HN 1.122 nan 8.290 nan 0.000 0.511 11 T N -0.306 114.293 114.554 0.075 0.000 2.766 11 T HA 0.471 4.821 4.350 -0.000 0.000 0.295 11 T C -0.197 174.539 174.700 0.061 0.000 1.024 11 T CA 0.050 62.194 62.100 0.073 0.000 1.018 11 T CB 1.305 70.234 68.868 0.102 0.000 1.002 11 T HN 0.072 nan 8.240 nan 0.000 0.532 12 D N 1.260 121.689 120.400 0.048 0.000 2.339 12 D HA 0.199 4.839 4.640 -0.000 0.000 0.256 12 D C 0.324 176.653 176.300 0.049 0.000 1.214 12 D CA -0.024 53.998 54.000 0.037 0.000 0.877 12 D CB 0.357 41.172 40.800 0.026 0.000 1.111 12 D HN 0.492 nan 8.370 nan 0.000 0.478 13 I N 2.380 122.979 120.570 0.049 0.000 2.576 13 I HA -0.099 4.071 4.170 -0.000 0.000 0.288 13 I C 1.095 177.241 176.117 0.049 0.000 1.126 13 I CA -0.093 61.245 61.300 0.064 0.000 1.362 13 I CB 0.030 38.075 38.000 0.074 0.000 1.419 13 I HN 0.234 nan 8.210 nan 0.000 0.533 14 E N 11.027 131.258 120.200 0.050 0.000 2.558 14 E HA 0.011 4.361 4.350 -0.000 0.000 0.255 14 E C -2.109 174.514 176.600 0.038 0.000 0.968 14 E CA -1.048 55.375 56.400 0.039 0.000 0.939 14 E CB 0.386 30.109 29.700 0.039 0.000 0.921 14 E HN 0.253 nan 8.360 nan 0.000 0.477 15 P HA 0.069 nan 4.420 nan 0.000 0.266 15 P C 0.334 177.653 177.300 0.031 0.000 1.195 15 P CA 0.815 63.932 63.100 0.028 0.000 0.768 15 P CB 0.743 32.455 31.700 0.019 0.000 0.838 16 G N 1.259 110.081 108.800 0.036 0.000 2.182 16 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.248 16 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.248 16 G C -0.029 174.894 174.900 0.039 0.000 1.042 16 G CA 0.220 45.341 45.100 0.035 0.000 0.775 16 G HN 0.762 nan 8.290 nan 0.000 0.501 17 T N -1.394 113.191 114.554 0.051 0.000 2.787 17 T HA 0.913 5.263 4.350 -0.000 0.000 0.297 17 T C 0.593 175.341 174.700 0.080 0.000 1.221 17 T CA 0.744 62.879 62.100 0.057 0.000 1.006 17 T CB 1.704 70.605 68.868 0.054 0.000 1.328 17 T HN 2.157 nan 8.240 nan 0.000 0.509 18 G N 0.748 109.600 108.800 0.087 0.000 2.829 18 G HA2 0.086 4.046 3.960 -0.000 0.000 0.628 18 G HA3 0.086 4.046 3.960 -0.000 0.000 0.628 18 G C -0.650 174.326 174.900 0.127 0.000 1.412 18 G CA -0.383 44.790 45.100 0.122 0.000 0.864 18 G HN 0.947 nan 8.290 nan 0.000 0.544 19 T N 0.883 115.537 114.554 0.167 0.000 2.893 19 T HA 0.683 5.033 4.350 -0.000 0.000 0.291 19 T C 0.133 174.954 174.700 0.202 0.000 1.028 19 T CA -0.430 61.765 62.100 0.157 0.000 0.995 19 T CB 1.827 70.768 68.868 0.123 0.000 1.051 19 T HN 0.838 nan 8.240 nan 0.000 0.470 20 M N 3.704 123.371 119.600 0.113 0.000 2.078 20 M HA 0.522 5.002 4.480 -0.000 0.000 0.320 20 M C -1.762 174.593 176.300 0.092 0.000 0.969 20 M CA -0.874 54.404 55.300 -0.038 0.000 0.929 20 M CB 0.636 33.082 32.600 -0.257 0.000 1.504 20 M HN 0.651 nan 8.290 nan 0.000 0.419 21 F N 5.957 125.925 119.950 0.031 0.000 2.411 21 F HA 0.486 5.013 4.527 -0.000 0.000 0.350 21 F C -1.085 174.690 175.800 -0.041 0.000 1.114 21 F CA -0.528 57.483 58.000 0.019 0.000 1.135 21 F CB 0.954 40.030 39.000 0.127 0.000 1.120 21 F HN 0.274 nan 8.300 nan 0.000 0.495 22 V N 7.167 126.643 119.914 -0.730 0.000 2.334 22 V HA 0.185 4.305 4.120 -0.000 0.000 0.267 22 V C 0.524 176.056 176.094 -0.936 0.000 1.040 22 V CA -0.720 61.230 62.300 -0.583 0.000 0.866 22 V CB -0.054 31.590 31.823 -0.300 0.000 1.019 22 V HN 0.703 nan 8.190 nan 0.000 0.468 23 H N 2.963 121.625 119.070 -0.679 0.000 2.801 23 H HA 0.056 4.612 4.556 -0.000 0.000 0.377 23 H C 1.175 176.363 175.328 -0.233 0.000 1.304 23 H CA 0.265 56.060 56.048 -0.421 0.000 1.451 23 H CB 1.468 31.160 29.762 -0.116 0.000 1.474 23 H HN 0.532 nan 8.280 nan 0.000 0.620 24 K N 0.584 121.003 120.400 0.032 0.000 2.032 24 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 24 K C 1.316 177.922 176.600 0.010 0.000 1.048 24 K CA 2.149 58.446 56.287 0.016 0.000 0.927 24 K CB -0.146 32.384 32.500 0.051 0.000 0.712 24 K HN 0.643 nan 8.250 nan 0.000 0.441 25 D N -1.706 118.710 120.400 0.027 0.000 2.310 25 D HA -0.058 4.582 4.640 -0.000 0.000 0.212 25 D C 1.223 177.518 176.300 -0.009 0.000 0.965 25 D CA 1.304 55.307 54.000 0.006 0.000 0.879 25 D CB 0.003 40.802 40.800 -0.001 0.000 0.921 25 D HN 0.513 nan 8.370 nan 0.000 0.510 26 G N -0.803 107.990 108.800 -0.012 0.000 2.229 26 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.189 26 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.189 26 G C 0.462 175.347 174.900 -0.024 0.000 1.000 26 G CA 0.091 45.175 45.100 -0.026 0.000 0.663 26 G HN 0.744 nan 8.290 nan 0.000 0.493 27 A N 0.349 123.155 122.820 -0.023 0.000 2.483 27 A HA 0.600 4.920 4.320 -0.000 0.000 0.238 27 A C 0.554 178.165 177.584 0.045 0.000 1.070 27 A CA 1.546 53.552 52.037 -0.052 0.000 0.770 27 A CB 0.312 19.181 19.000 -0.219 0.000 1.008 27 A HN 0.724 nan 8.150 nan 0.000 0.497 28 T N 1.816 116.390 114.554 0.034 0.000 2.829 28 T HA 0.600 4.950 4.350 -0.000 0.000 0.280 28 T C -0.456 174.281 174.700 0.062 0.000 0.999 28 T CA -0.123 61.998 62.100 0.036 0.000 0.983 28 T CB 1.269 70.127 68.868 -0.018 0.000 0.968 28 T HN 0.629 nan 8.240 nan 0.000 0.446 29 T N 3.276 117.861 114.554 0.052 0.000 2.864 29 T HA 0.331 4.681 4.350 -0.000 0.000 0.299 29 T C -0.804 173.753 174.700 -0.239 0.000 1.011 29 T CA -0.684 61.396 62.100 -0.034 0.000 0.975 29 T CB 0.327 69.247 68.868 0.086 0.000 0.962 29 T HN 0.504 nan 8.240 nan 0.000 0.448 30 H N 2.018 121.001 119.070 -0.146 0.000 2.668 30 H HA 0.465 5.021 4.556 -0.000 0.000 0.303 30 H C -0.624 174.606 175.328 -0.163 0.000 1.074 30 H CA -0.174 55.837 56.048 -0.062 0.000 1.406 30 H CB 0.227 29.985 29.762 -0.006 0.000 1.442 30 H HN 0.468 nan 8.280 nan 0.000 0.482 31 F N 1.182 121.238 119.950 0.176 0.000 2.443 31 F HA 0.167 4.694 4.527 -0.000 0.000 0.335 31 F C 1.227 177.100 175.800 0.123 0.000 1.104 31 F CA -0.863 57.218 58.000 0.134 0.000 1.013 31 F CB 1.163 40.196 39.000 0.054 0.000 1.136 31 F HN 0.710 nan 8.300 nan 0.000 0.470 32 C N -0.720 118.765 119.300 0.309 0.000 2.514 32 C HA 0.411 4.871 4.460 -0.000 0.000 0.271 32 C C 0.677 175.767 174.990 0.167 0.000 1.399 32 C CA 0.343 59.485 59.018 0.207 0.000 1.765 32 C CB -1.616 26.233 27.740 0.181 0.000 1.893 32 C HN 0.752 nan 8.230 nan 0.000 0.531 33 S N -0.439 115.366 115.700 0.175 0.000 2.636 33 S HA 0.436 4.906 4.470 -0.000 0.000 0.268 33 S C 0.405 175.011 174.600 0.009 0.000 1.159 33 S CA 0.364 58.614 58.200 0.083 0.000 0.815 33 S CB 0.717 63.958 63.200 0.068 0.000 1.130 33 S HN 0.805 nan 8.310 nan 0.000 0.471 34 S N 0.739 116.410 115.700 -0.048 0.000 2.402 34 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 34 S C 1.658 176.175 174.600 -0.138 0.000 1.021 34 S CA 1.167 59.291 58.200 -0.126 0.000 0.974 34 S CB -0.697 62.442 63.200 -0.103 0.000 0.800 34 S HN 0.789 nan 8.310 nan 0.000 0.484 35 K N 0.604 120.960 120.400 -0.074 0.000 2.032 35 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 35 K C 2.102 178.689 176.600 -0.022 0.000 1.048 35 K CA 1.861 58.114 56.287 -0.057 0.000 0.927 35 K CB -0.603 31.857 32.500 -0.066 0.000 0.712 35 K HN 0.519 nan 8.250 nan 0.000 0.441 36 C N 1.194 120.511 119.300 0.029 0.000 2.453 36 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 36 C C 2.313 177.020 174.990 -0.470 0.000 1.262 36 C CA 0.757 59.737 59.018 -0.063 0.000 1.718 36 C CB -0.789 27.111 27.740 0.267 0.000 2.031 36 C HN 0.583 nan 8.230 nan 0.000 0.480 37 E N 1.103 120.956 120.200 -0.579 0.000 2.097 37 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 37 E C 1.806 178.028 176.600 -0.629 0.000 1.000 37 E CA 1.248 56.994 56.400 -1.091 0.000 0.804 37 E CB -0.271 28.866 29.700 -0.939 0.000 0.740 37 E HN 0.626 nan 8.360 nan 0.000 0.454 38 N N 0.736 119.207 118.700 -0.381 0.000 2.142 38 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 38 N C 1.514 176.924 175.510 -0.167 0.000 1.023 38 N CA 0.946 53.852 53.050 -0.240 0.000 0.852 38 N CB -0.339 38.053 38.487 -0.159 0.000 0.998 38 N HN 0.130 nan 8.380 nan 0.000 0.424 39 N N 1.136 119.752 118.700 -0.138 0.000 2.120 39 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 39 N C 1.713 177.206 175.510 -0.028 0.000 1.024 39 N CA 1.278 54.327 53.050 -0.002 0.000 0.852 39 N CB -0.276 38.326 38.487 0.192 0.000 1.003 39 N HN 0.219 nan 8.380 nan 0.000 0.424 40 A N 0.777 123.442 122.820 -0.258 0.000 1.902 40 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 40 A C 1.569 179.143 177.584 -0.016 0.000 1.181 40 A CA 1.657 53.655 52.037 -0.065 0.000 0.623 40 A CB -0.457 18.477 19.000 -0.110 0.000 0.818 40 A HN 0.151 nan 8.150 nan 0.000 0.443 41 D N -0.146 120.177 120.400 -0.128 0.000 2.264 41 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 41 D C 1.560 177.833 176.300 -0.044 0.000 0.966 41 D CA 0.673 54.606 54.000 -0.110 0.000 0.864 41 D CB -0.215 40.475 40.800 -0.183 0.000 0.933 41 D HN 0.455 nan 8.370 nan 0.000 0.499 42 L N -0.458 120.753 121.223 -0.020 0.000 2.610 42 L HA 0.093 4.433 4.340 -0.000 0.000 0.232 42 L C 1.532 178.426 176.870 0.039 0.000 1.149 42 L CA 0.426 55.272 54.840 0.010 0.000 0.872 42 L CB -0.188 41.887 42.059 0.026 0.000 0.992 42 L HN 0.117 nan 8.230 nan 0.000 0.447 43 G N 0.372 109.205 108.800 0.055 0.000 2.159 43 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.256 43 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.256 43 G C 0.365 175.324 174.900 0.097 0.000 0.977 43 G CA -0.166 44.979 45.100 0.074 0.000 0.652 43 G HN 0.368 nan 8.290 nan 0.000 0.531 44 R N 0.532 121.108 120.500 0.127 0.000 2.539 44 R HA 0.495 4.835 4.340 -0.000 0.000 0.275 44 R C -0.080 176.335 176.300 0.191 0.000 1.077 44 R CA -0.109 56.078 56.100 0.144 0.000 1.097 44 R CB 0.693 31.096 30.300 0.172 0.000 1.018 44 R HN 0.447 nan 8.270 nan 0.000 0.483 45 E N 1.011 121.258 120.200 0.078 0.000 2.158 45 E HA 0.188 4.538 4.350 -0.000 0.000 0.271 45 E C 0.351 176.838 176.600 -0.188 0.000 0.911 45 E CA -0.393 55.994 56.400 -0.023 0.000 0.767 45 E CB 1.809 31.489 29.700 -0.034 0.000 1.120 45 E HN 0.706 nan 8.360 nan 0.000 0.405 46 A N 4.152 126.671 122.820 -0.502 0.000 1.971 46 A HA -0.323 3.997 4.320 -0.000 0.000 0.222 46 A C 1.884 179.220 177.584 -0.413 0.000 1.182 46 A CA 1.732 53.362 52.037 -0.679 0.000 0.649 46 A CB -0.418 18.012 19.000 -0.949 0.000 0.818 46 A HN 0.657 nan 8.150 nan 0.000 0.458 47 R N -0.380 119.952 120.500 -0.280 0.000 2.127 47 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 47 R C 1.073 177.273 176.300 -0.166 0.000 1.134 47 R CA 1.362 57.345 56.100 -0.195 0.000 0.975 47 R CB -0.421 29.799 30.300 -0.134 0.000 0.865 47 R HN 0.567 nan 8.270 nan 0.000 0.447 48 N N 0.595 119.205 118.700 -0.150 0.000 2.461 48 N HA 0.030 4.770 4.740 -0.000 0.000 0.188 48 N C 0.006 175.445 175.510 -0.119 0.000 1.134 48 N CA 0.550 53.538 53.050 -0.103 0.000 0.878 48 N CB 0.362 38.816 38.487 -0.056 0.000 0.972 48 N HN 0.181 nan 8.380 nan 0.000 0.456 49 L N 1.188 122.272 121.223 -0.232 0.000 2.265 49 L HA 0.258 4.598 4.340 -0.000 0.000 0.289 49 L C 1.297 177.956 176.870 -0.352 0.000 1.033 49 L CA -0.376 54.273 54.840 -0.318 0.000 0.814 49 L CB 1.554 43.227 42.059 -0.642 0.000 1.203 49 L HN -0.100 nan 8.230 nan 0.000 0.423 50 E N 3.472 123.597 120.200 -0.126 0.000 2.273 50 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 50 E C 1.336 177.941 176.600 0.008 0.000 1.002 50 E CA 1.548 57.925 56.400 -0.038 0.000 0.828 50 E CB 0.101 29.834 29.700 0.055 0.000 0.747 50 E HN 0.799 nan 8.360 nan 0.000 0.491 51 W N 1.335 122.648 121.300 0.022 0.000 2.863 51 W HA 0.083 4.743 4.660 -0.000 0.000 0.258 51 W C 0.157 176.693 176.519 0.028 0.000 1.298 51 W CA 0.140 57.500 57.345 0.027 0.000 1.451 51 W CB -0.781 28.700 29.460 0.035 0.000 1.107 51 W HN -0.255 nan 8.180 nan 0.000 0.641 52 T N 2.198 116.458 114.554 -0.491 0.000 2.888 52 T HA -0.058 4.292 4.350 -0.000 0.000 0.301 52 T C 0.608 175.221 174.700 -0.145 0.000 1.001 52 T CA -0.027 61.826 62.100 -0.412 0.000 1.147 52 T CB 1.350 69.848 68.868 -0.615 0.000 0.931 52 T HN -0.155 nan 8.240 nan 0.000 0.541 53 D N 2.188 122.562 120.400 -0.043 0.000 2.190 53 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 53 D C 2.075 178.337 176.300 -0.064 0.000 0.992 53 D CA 1.266 55.255 54.000 -0.019 0.000 0.854 53 D CB -0.214 40.594 40.800 0.014 0.000 0.936 53 D HN 0.625 nan 8.370 nan 0.000 0.462 54 T N 0.101 114.586 114.554 -0.115 0.000 2.588 54 T HA -0.163 4.187 4.350 -0.000 0.000 0.261 54 T C 1.960 176.584 174.700 -0.127 0.000 1.069 54 T CA 1.935 63.958 62.100 -0.130 0.000 1.172 54 T CB -0.586 68.168 68.868 -0.191 0.000 0.863 54 T HN 0.199 nan 8.240 nan 0.000 0.408 55 A N 2.697 125.414 122.820 -0.171 0.000 1.884 55 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 55 A C 1.556 179.085 177.584 -0.091 0.000 1.197 55 A CA 1.729 53.679 52.037 -0.144 0.000 0.637 55 A CB -0.739 18.148 19.000 -0.190 0.000 0.827 55 A HN 0.730 nan 8.150 nan 0.000 0.450 56 R N 0.000 120.455 120.500 -0.075 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.078 56.100 -0.037 0.000 0.000 56 R CB 0.000 30.294 30.300 -0.010 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000