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 3cma_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 0.000 176.278 176.300 -0.036 0.000 0.893 4 R CA 0.000 56.058 56.100 -0.071 0.000 0.921 4 R CB 0.000 30.231 30.300 -0.114 0.000 0.687 5 E N 1.102 121.275 120.200 -0.044 0.000 2.199 5 E HA 0.259 4.609 4.350 -0.000 0.000 0.269 5 E C -0.905 175.699 176.600 0.006 0.000 0.899 5 E CA -0.657 55.737 56.400 -0.010 0.000 0.772 5 E CB 1.872 31.562 29.700 -0.017 0.000 1.155 5 E HN 0.524 nan 8.360 nan 0.000 0.408 6 C N 4.649 123.976 119.300 0.046 0.000 2.648 6 C HA 0.051 4.511 4.460 -0.000 0.000 0.415 6 C C 1.074 176.088 174.990 0.041 0.000 1.366 6 C CA -0.315 58.748 59.018 0.076 0.000 1.756 6 C CB -0.588 27.237 27.740 0.143 0.000 2.549 6 C HN 0.765 nan 8.230 nan 0.000 0.597 7 D N 2.672 123.073 120.400 0.002 0.000 2.392 7 D HA -0.066 4.574 4.640 -0.000 0.000 0.228 7 D C 0.877 177.182 176.300 0.007 0.000 1.003 7 D CA 1.274 55.259 54.000 -0.026 0.000 0.917 7 D CB 0.118 40.882 40.800 -0.061 0.000 0.890 7 D HN 0.884 nan 8.370 nan 0.000 0.532 8 Y N 0.379 120.631 120.300 -0.080 0.000 2.488 8 Y HA -0.038 4.512 4.550 -0.000 0.000 0.262 8 Y C 2.408 178.302 175.900 -0.009 0.000 1.108 8 Y CA 0.744 58.841 58.100 -0.005 0.000 1.299 8 Y CB -0.429 38.117 38.460 0.143 0.000 1.231 8 Y HN 0.096 nan 8.280 nan 0.000 0.507 9 C N 0.086 119.438 119.300 0.086 0.000 2.594 9 C HA 0.501 4.961 4.460 -0.000 0.000 0.265 9 C C 1.882 176.846 174.990 -0.043 0.000 1.351 9 C CA 0.307 59.290 59.018 -0.058 0.000 1.744 9 C CB -0.671 27.160 27.740 0.151 0.000 1.890 9 C HN 0.985 nan 8.230 nan 0.000 0.551 10 G N 1.524 110.323 108.800 -0.001 0.000 2.143 10 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.248 10 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.248 10 G C 0.112 175.022 174.900 0.018 0.000 0.991 10 G CA 1.000 46.095 45.100 -0.009 0.000 0.689 10 G HN 1.204 nan 8.290 nan 0.000 0.522 11 T N -1.900 112.687 114.554 0.054 0.000 2.912 11 T HA 0.578 4.928 4.350 -0.000 0.000 0.280 11 T C -0.083 174.650 174.700 0.054 0.000 0.989 11 T CA -0.388 61.746 62.100 0.058 0.000 0.995 11 T CB 1.931 70.851 68.868 0.087 0.000 1.077 11 T HN 0.065 nan 8.240 nan 0.000 0.531 12 D N 0.849 121.275 120.400 0.043 0.000 2.414 12 D HA 0.221 4.861 4.640 -0.000 0.000 0.242 12 D C 0.017 176.346 176.300 0.050 0.000 1.129 12 D CA 0.151 54.172 54.000 0.035 0.000 0.885 12 D CB 0.812 41.627 40.800 0.025 0.000 1.198 12 D HN 0.489 nan 8.370 nan 0.000 0.437 13 I N 1.762 122.359 120.570 0.045 0.000 2.304 13 I HA 0.004 4.174 4.170 -0.000 0.000 0.291 13 I C 0.649 176.794 176.117 0.047 0.000 1.018 13 I CA -0.721 60.615 61.300 0.060 0.000 1.260 13 I CB 1.054 39.096 38.000 0.071 0.000 1.390 13 I HN 0.213 nan 8.210 nan 0.000 0.475 14 E N 10.467 130.697 120.200 0.049 0.000 2.606 14 E HA 0.025 4.375 4.350 -0.000 0.000 0.248 14 E C -2.131 174.491 176.600 0.037 0.000 1.005 14 E CA -1.119 55.304 56.400 0.039 0.000 0.946 14 E CB 0.306 30.029 29.700 0.038 0.000 0.928 14 E HN 0.203 nan 8.360 nan 0.000 0.494 15 P HA 0.034 nan 4.420 nan 0.000 0.265 15 P C 0.283 177.601 177.300 0.031 0.000 1.187 15 P CA 0.933 64.050 63.100 0.028 0.000 0.766 15 P CB 0.581 32.293 31.700 0.020 0.000 0.820 16 G N 0.740 109.561 108.800 0.035 0.000 2.289 16 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.280 16 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.280 16 G C -0.077 174.846 174.900 0.039 0.000 1.089 16 G CA 0.124 45.245 45.100 0.034 0.000 0.939 16 G HN 0.808 nan 8.290 nan 0.000 0.499 17 T N -1.549 113.035 114.554 0.050 0.000 2.786 17 T HA 0.833 5.183 4.350 -0.000 0.000 0.316 17 T C 0.516 175.263 174.700 0.079 0.000 1.503 17 T CA 1.098 63.232 62.100 0.057 0.000 1.019 17 T CB 1.483 70.382 68.868 0.053 0.000 1.415 17 T HN 2.283 nan 8.240 nan 0.000 0.496 18 G N 1.225 110.075 108.800 0.084 0.000 2.829 18 G HA2 0.051 4.011 3.960 -0.000 0.000 0.628 18 G HA3 0.051 4.011 3.960 -0.000 0.000 0.628 18 G C -0.581 174.391 174.900 0.120 0.000 1.412 18 G CA -0.227 44.943 45.100 0.116 0.000 0.864 18 G HN 0.945 nan 8.290 nan 0.000 0.544 19 T N 0.595 115.244 114.554 0.158 0.000 2.916 19 T HA 0.722 5.072 4.350 -0.000 0.000 0.292 19 T C 0.073 174.881 174.700 0.180 0.000 1.055 19 T CA -0.419 61.768 62.100 0.146 0.000 1.009 19 T CB 1.877 70.815 68.868 0.117 0.000 1.118 19 T HN 0.896 nan 8.240 nan 0.000 0.497 20 M N 3.131 122.790 119.600 0.097 0.000 2.142 20 M HA 0.517 4.997 4.480 -0.000 0.000 0.299 20 M C -1.898 174.437 176.300 0.058 0.000 0.960 20 M CA -0.861 54.407 55.300 -0.052 0.000 0.920 20 M CB 0.906 33.349 32.600 -0.262 0.000 1.541 20 M HN 0.665 nan 8.290 nan 0.000 0.429 21 F N 5.998 125.931 119.950 -0.028 0.000 2.411 21 F HA 0.502 5.029 4.527 -0.000 0.000 0.350 21 F C -1.087 174.609 175.800 -0.174 0.000 1.114 21 F CA -0.511 57.452 58.000 -0.062 0.000 1.135 21 F CB 0.937 39.963 39.000 0.043 0.000 1.120 21 F HN 0.277 nan 8.300 nan 0.000 0.495 22 V N 7.177 126.609 119.914 -0.803 0.000 2.334 22 V HA 0.181 4.301 4.120 -0.000 0.000 0.267 22 V C 0.532 175.999 176.094 -1.044 0.000 1.040 22 V CA -0.724 61.169 62.300 -0.679 0.000 0.866 22 V CB -0.041 31.575 31.823 -0.344 0.000 1.019 22 V HN 0.681 nan 8.190 nan 0.000 0.468 23 H N 3.117 121.788 119.070 -0.666 0.000 2.730 23 H HA 0.088 4.644 4.556 -0.000 0.000 0.376 23 H C 1.175 176.360 175.328 -0.238 0.000 1.299 23 H CA 0.195 55.984 56.048 -0.432 0.000 1.447 23 H CB 1.348 31.027 29.762 -0.138 0.000 1.493 23 H HN 0.543 nan 8.280 nan 0.000 0.619 24 K N 0.520 120.937 120.400 0.028 0.000 2.057 24 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 24 K C 1.127 177.733 176.600 0.009 0.000 1.049 24 K CA 1.938 58.232 56.287 0.011 0.000 0.931 24 K CB -0.064 32.464 32.500 0.047 0.000 0.714 24 K HN 0.614 nan 8.250 nan 0.000 0.440 25 D N -1.580 118.837 120.400 0.028 0.000 2.348 25 D HA -0.024 4.615 4.640 -0.000 0.000 0.216 25 D C 1.172 177.473 176.300 0.001 0.000 0.970 25 D CA 1.119 55.125 54.000 0.010 0.000 0.889 25 D CB 0.205 41.008 40.800 0.004 0.000 0.912 25 D HN 0.483 nan 8.370 nan 0.000 0.524 26 G N -0.569 108.231 108.800 -0.001 0.000 2.231 26 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.206 26 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.206 26 G C 0.606 175.507 174.900 0.001 0.000 0.996 26 G CA 0.208 45.300 45.100 -0.015 0.000 0.645 26 G HN 0.765 nan 8.290 nan 0.000 0.498 27 A N -0.193 122.646 122.820 0.033 0.000 2.504 27 A HA 0.563 4.883 4.320 -0.000 0.000 0.242 27 A C 0.599 178.262 177.584 0.131 0.000 1.100 27 A CA 1.796 53.868 52.037 0.058 0.000 0.786 27 A CB 0.198 19.172 19.000 -0.044 0.000 1.050 27 A HN 1.026 nan 8.150 nan 0.000 0.512 28 T N 0.612 115.251 114.554 0.142 0.000 2.952 28 T HA 0.595 4.945 4.350 -0.000 0.000 0.305 28 T C -0.917 173.832 174.700 0.081 0.000 1.064 28 T CA -0.262 61.870 62.100 0.054 0.000 1.008 28 T CB 1.628 70.489 68.868 -0.012 0.000 1.078 28 T HN 0.678 nan 8.240 nan 0.000 0.459 29 T N 2.865 117.417 114.554 -0.004 0.000 2.890 29 T HA 0.359 4.709 4.350 -0.000 0.000 0.295 29 T C -0.915 173.610 174.700 -0.292 0.000 0.993 29 T CA -0.705 61.348 62.100 -0.080 0.000 0.979 29 T CB 0.395 69.272 68.868 0.014 0.000 0.967 29 T HN 0.507 nan 8.240 nan 0.000 0.441 30 H N 2.118 121.088 119.070 -0.166 0.000 2.705 30 H HA 0.429 4.985 4.556 -0.000 0.000 0.291 30 H C -0.631 174.603 175.328 -0.157 0.000 1.085 30 H CA -0.358 55.646 56.048 -0.073 0.000 1.357 30 H CB -0.015 29.737 29.762 -0.016 0.000 1.419 30 H HN 0.470 nan 8.280 nan 0.000 0.462 31 F N 1.394 121.436 119.950 0.153 0.000 2.420 31 F HA 0.144 4.671 4.527 -0.000 0.000 0.342 31 F C 1.336 177.203 175.800 0.113 0.000 1.113 31 F CA -0.819 57.253 58.000 0.121 0.000 1.059 31 F CB 1.035 40.062 39.000 0.045 0.000 1.128 31 F HN 0.704 nan 8.300 nan 0.000 0.475 32 C N -0.518 118.965 119.300 0.304 0.000 2.495 32 C HA 0.337 4.797 4.460 -0.000 0.000 0.275 32 C C 0.795 175.888 174.990 0.171 0.000 1.392 32 C CA 0.381 59.522 59.018 0.205 0.000 1.766 32 C CB -1.463 26.384 27.740 0.178 0.000 1.933 32 C HN 0.740 nan 8.230 nan 0.000 0.519 33 S N -0.128 115.684 115.700 0.186 0.000 2.625 33 S HA 0.515 4.985 4.470 -0.000 0.000 0.271 33 S C 0.480 175.094 174.600 0.022 0.000 1.161 33 S CA 0.384 58.642 58.200 0.096 0.000 0.820 33 S CB 1.103 64.357 63.200 0.089 0.000 1.137 33 S HN 0.736 nan 8.310 nan 0.000 0.470 34 S N 1.053 116.730 115.700 -0.037 0.000 2.368 34 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 34 S C 1.735 176.260 174.600 -0.125 0.000 1.029 34 S CA 1.162 59.293 58.200 -0.115 0.000 0.988 34 S CB -0.825 62.319 63.200 -0.093 0.000 0.838 34 S HN 0.828 nan 8.310 nan 0.000 0.462 35 K N 0.621 120.985 120.400 -0.059 0.000 2.059 35 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 35 K C 2.120 178.723 176.600 0.005 0.000 1.050 35 K CA 1.932 58.196 56.287 -0.038 0.000 0.927 35 K CB -0.658 31.815 32.500 -0.044 0.000 0.714 35 K HN 0.521 nan 8.250 nan 0.000 0.447 36 C N 1.057 120.393 119.300 0.059 0.000 2.453 36 C HA -0.023 4.437 4.460 -0.000 0.000 0.277 36 C C 2.326 177.061 174.990 -0.426 0.000 1.262 36 C CA 0.774 59.789 59.018 -0.004 0.000 1.718 36 C CB -0.756 27.186 27.740 0.336 0.000 2.031 36 C HN 0.588 nan 8.230 nan 0.000 0.480 37 E N 1.038 120.925 120.200 -0.521 0.000 2.097 37 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 37 E C 1.797 178.052 176.600 -0.575 0.000 1.000 37 E CA 1.231 57.027 56.400 -1.007 0.000 0.804 37 E CB -0.246 28.887 29.700 -0.944 0.000 0.740 37 E HN 0.622 nan 8.360 nan 0.000 0.454 38 N N 0.767 119.257 118.700 -0.349 0.000 2.244 38 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 38 N C 1.377 176.799 175.510 -0.146 0.000 1.016 38 N CA 0.920 53.839 53.050 -0.218 0.000 0.866 38 N CB -0.276 38.126 38.487 -0.142 0.000 0.980 38 N HN 0.143 nan 8.380 nan 0.000 0.430 39 N N 0.870 119.498 118.700 -0.121 0.000 2.331 39 N HA 0.033 4.773 4.740 -0.000 0.000 0.180 39 N C 1.644 177.139 175.510 -0.026 0.000 1.019 39 N CA 0.845 53.906 53.050 0.019 0.000 0.881 39 N CB -0.130 38.505 38.487 0.248 0.000 0.972 39 N HN 0.207 nan 8.380 nan 0.000 0.435 40 A N 0.858 123.523 122.820 -0.258 0.000 1.872 40 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 40 A C 1.610 179.166 177.584 -0.047 0.000 1.187 40 A CA 1.403 53.368 52.037 -0.119 0.000 0.614 40 A CB -0.405 18.488 19.000 -0.177 0.000 0.826 40 A HN 0.105 nan 8.150 nan 0.000 0.442 41 D N 0.347 120.665 120.400 -0.137 0.000 2.149 41 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 41 D C 1.673 177.948 176.300 -0.041 0.000 0.990 41 D CA 1.012 54.948 54.000 -0.107 0.000 0.839 41 D CB -0.377 40.328 40.800 -0.159 0.000 0.948 41 D HN 0.458 nan 8.370 nan 0.000 0.460 42 L N -0.275 120.934 121.223 -0.024 0.000 2.633 42 L HA 0.041 4.381 4.340 -0.000 0.000 0.235 42 L C 1.495 178.387 176.870 0.035 0.000 1.163 42 L CA 0.559 55.404 54.840 0.009 0.000 0.859 42 L CB -0.423 41.651 42.059 0.024 0.000 0.973 42 L HN 0.129 nan 8.230 nan 0.000 0.451 43 G N 0.473 109.302 108.800 0.049 0.000 2.137 43 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.237 43 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.237 43 G C 0.224 175.182 174.900 0.096 0.000 1.002 43 G CA -0.236 44.906 45.100 0.070 0.000 0.702 43 G HN 0.385 nan 8.290 nan 0.000 0.515 44 R N 0.361 120.942 120.500 0.134 0.000 2.459 44 R HA 0.517 4.857 4.340 -0.000 0.000 0.281 44 R C -0.068 176.356 176.300 0.207 0.000 1.050 44 R CA -0.351 55.843 56.100 0.156 0.000 1.055 44 R CB 0.924 31.338 30.300 0.189 0.000 1.045 44 R HN 0.430 nan 8.270 nan 0.000 0.495 45 E N 1.505 121.756 120.200 0.085 0.000 2.133 45 E HA 0.171 4.521 4.350 -0.000 0.000 0.274 45 E C 0.401 176.885 176.600 -0.194 0.000 0.930 45 E CA -0.373 56.023 56.400 -0.006 0.000 0.770 45 E CB 1.759 31.445 29.700 -0.023 0.000 1.104 45 E HN 0.725 nan 8.360 nan 0.000 0.403 46 A N 4.116 126.630 122.820 -0.509 0.000 2.001 46 A HA -0.317 4.003 4.320 -0.000 0.000 0.224 46 A C 1.895 179.209 177.584 -0.450 0.000 1.203 46 A CA 1.719 53.306 52.037 -0.750 0.000 0.667 46 A CB -0.372 18.058 19.000 -0.949 0.000 0.823 46 A HN 0.599 nan 8.150 nan 0.000 0.473 47 R N -0.689 119.636 120.500 -0.291 0.000 2.280 47 R HA -0.014 4.326 4.340 -0.000 0.000 0.207 47 R C 0.680 176.879 176.300 -0.167 0.000 1.043 47 R CA 0.927 56.904 56.100 -0.205 0.000 1.006 47 R CB -0.146 30.070 30.300 -0.140 0.000 0.885 47 R HN 0.594 nan 8.270 nan 0.000 0.467 48 N N 0.079 118.681 118.700 -0.163 0.000 2.236 48 N HA 0.066 4.806 4.740 -0.000 0.000 0.196 48 N C -0.156 175.279 175.510 -0.125 0.000 1.114 48 N CA 0.282 53.267 53.050 -0.107 0.000 0.859 48 N CB 0.821 39.274 38.487 -0.057 0.000 0.982 48 N HN 0.107 nan 8.380 nan 0.000 0.493 49 L N 1.510 122.586 121.223 -0.246 0.000 2.272 49 L HA 0.244 4.584 4.340 -0.000 0.000 0.284 49 L C 1.498 178.108 176.870 -0.433 0.000 1.045 49 L CA -0.242 54.389 54.840 -0.348 0.000 0.842 49 L CB 1.449 43.131 42.059 -0.627 0.000 1.224 49 L HN -0.059 nan 8.230 nan 0.000 0.430 50 E N 3.737 123.834 120.200 -0.171 0.000 2.208 50 E HA -0.224 4.126 4.350 -0.000 0.000 0.202 50 E C 1.299 177.871 176.600 -0.048 0.000 1.014 50 E CA 1.985 58.340 56.400 -0.075 0.000 0.819 50 E CB 0.088 29.812 29.700 0.041 0.000 0.735 50 E HN 0.786 nan 8.360 nan 0.000 0.469 51 W N 0.575 121.883 121.300 0.012 0.000 3.180 51 W HA 0.145 4.805 4.660 -0.000 0.000 0.254 51 W C -0.172 176.357 176.519 0.015 0.000 1.318 51 W CA 0.025 57.381 57.345 0.017 0.000 1.608 51 W CB -0.687 28.791 29.460 0.029 0.000 1.124 51 W HN -0.277 nan 8.180 nan 0.000 0.694 52 T N 2.794 117.046 114.554 -0.503 0.000 2.832 52 T HA -0.013 4.337 4.350 -0.000 0.000 0.296 52 T C 0.668 175.258 174.700 -0.182 0.000 0.968 52 T CA -0.018 61.804 62.100 -0.464 0.000 1.107 52 T CB 1.570 70.035 68.868 -0.671 0.000 0.916 52 T HN -0.142 nan 8.240 nan 0.000 0.517 53 D N 2.341 122.694 120.400 -0.077 0.000 2.158 53 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 53 D C 2.106 178.356 176.300 -0.083 0.000 0.995 53 D CA 1.473 55.450 54.000 -0.038 0.000 0.846 53 D CB -0.026 40.773 40.800 -0.002 0.000 0.941 53 D HN 0.521 nan 8.370 nan 0.000 0.456 54 T N 0.180 114.652 114.554 -0.137 0.000 2.622 54 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 54 T C 1.655 176.271 174.700 -0.140 0.000 1.047 54 T CA 1.719 63.731 62.100 -0.147 0.000 1.159 54 T CB -0.481 68.261 68.868 -0.210 0.000 0.863 54 T HN 0.228 nan 8.240 nan 0.000 0.422 55 A N 2.700 125.410 122.820 -0.183 0.000 2.037 55 A HA 0.063 4.383 4.320 -0.000 0.000 0.200 55 A C 1.384 178.911 177.584 -0.095 0.000 1.230 55 A CA 1.163 53.111 52.037 -0.149 0.000 0.695 55 A CB -0.649 18.238 19.000 -0.189 0.000 0.883 55 A HN 0.622 nan 8.150 nan 0.000 0.502 56 R N 0.000 120.453 120.500 -0.078 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.076 56.100 -0.040 0.000 0.000 56 R CB 0.000 30.291 30.300 -0.016 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000