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 2ekk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVNQ QQLQQLMDMG FTREHAMEAL LNTSTMEQAT EYLLTHP 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.010 115.708 115.700 -0.003 0.000 2.548 2 S HA 0.249 4.718 4.470 -0.003 0.000 0.277 2 S C -0.699 173.899 174.600 -0.003 0.000 1.315 2 S CA -0.066 58.132 58.200 -0.003 0.000 1.050 2 S CB 0.511 63.709 63.200 -0.003 0.000 0.918 2 S HN -0.117 8.191 8.310 -0.003 0.000 0.497 3 S N 2.078 117.776 115.700 -0.004 0.000 2.565 3 S HA 0.298 4.765 4.470 -0.004 0.000 0.274 3 S C -1.088 173.510 174.600 -0.004 0.000 1.144 3 S CA 0.181 58.378 58.200 -0.004 0.000 0.849 3 S CB 0.708 63.906 63.200 -0.003 0.000 1.103 3 S HN 0.237 8.545 8.310 -0.004 0.000 0.455 4 G N 1.902 110.699 108.800 -0.005 0.000 2.435 4 G HA2 -0.007 3.950 3.960 -0.005 0.000 0.228 4 G HA3 -0.007 3.949 3.960 -0.006 0.000 0.228 4 G C -2.077 172.819 174.900 -0.007 0.000 1.198 4 G CA 0.391 45.487 45.100 -0.006 0.000 0.948 4 G HN -0.006 8.281 8.290 -0.005 0.000 0.487 5 S N 0.943 116.638 115.700 -0.008 0.000 2.482 5 S HA 0.182 4.646 4.470 -0.010 0.000 0.303 5 S C -0.553 174.040 174.600 -0.012 0.000 1.091 5 S CA -0.196 57.998 58.200 -0.010 0.000 1.057 5 S CB 1.186 64.379 63.200 -0.011 0.000 1.031 5 S HN -0.051 8.254 8.310 -0.008 0.000 0.485 6 S N 5.075 120.767 115.700 -0.013 0.000 2.561 6 S HA 0.224 4.686 4.470 -0.014 0.000 0.303 6 S C 0.187 174.776 174.600 -0.018 0.000 1.110 6 S CA -0.341 57.850 58.200 -0.014 0.000 1.034 6 S CB 1.229 64.422 63.200 -0.012 0.000 1.010 6 S HN 0.249 8.551 8.310 -0.013 0.000 0.482 7 G N 3.880 112.667 108.800 -0.021 0.000 2.601 7 G HA2 -0.277 3.665 3.960 -0.029 0.000 0.261 7 G HA3 -0.277 3.667 3.960 -0.026 0.000 0.261 7 G C -0.989 173.892 174.900 -0.032 0.000 1.289 7 G CA -0.535 44.549 45.100 -0.027 0.000 0.920 7 G HN 0.122 8.400 8.290 -0.020 0.000 0.571 8 V N 1.928 121.818 119.914 -0.039 0.000 4.036 8 V HA -0.194 3.895 4.120 -0.051 0.000 0.279 8 V C -1.065 175.009 176.094 -0.033 0.000 0.989 8 V CA 0.339 62.611 62.300 -0.045 0.000 1.003 8 V CB 0.906 32.694 31.823 -0.057 0.000 1.209 8 V HN 0.105 8.271 8.190 -0.040 0.000 0.447 9 N N -1.504 117.177 118.700 -0.033 0.000 2.397 9 N HA 0.194 4.923 4.740 -0.018 0.000 0.291 9 N C 0.638 176.139 175.510 -0.016 0.000 1.065 9 N CA -0.655 52.382 53.050 -0.021 0.000 0.884 9 N CB 2.208 40.683 38.487 -0.019 0.000 1.551 9 N HN -0.138 8.218 8.380 -0.040 0.000 0.487 10 Q N 5.073 124.867 119.800 -0.010 0.000 2.084 10 Q HA -0.407 3.931 4.340 -0.004 0.000 0.202 10 Q C 1.462 177.463 176.000 0.003 0.000 0.978 10 Q CA 3.917 59.718 55.803 -0.003 0.000 0.844 10 Q CB 0.046 28.783 28.738 -0.001 0.000 0.898 10 Q HN 0.607 8.872 8.270 -0.009 0.000 0.426 11 Q N -0.592 119.209 119.800 0.002 0.000 1.954 11 Q HA -0.453 3.892 4.340 0.009 0.000 0.215 11 Q C 2.043 178.051 176.000 0.013 0.000 1.026 11 Q CA 4.082 59.889 55.803 0.007 0.000 0.881 11 Q CB -0.473 28.267 28.738 0.004 0.000 0.977 11 Q HN 0.138 8.407 8.270 -0.001 0.000 0.416 12 Q N -2.542 117.262 119.800 0.007 0.000 2.045 12 Q HA -0.313 4.040 4.340 0.023 0.000 0.206 12 Q C 2.502 178.516 176.000 0.024 0.000 0.991 12 Q CA 3.739 59.550 55.803 0.013 0.000 0.851 12 Q CB -0.646 28.090 28.738 -0.005 0.000 0.911 12 Q HN 0.216 8.486 8.270 -0.000 0.000 0.418 13 L N -0.113 121.116 121.223 0.009 0.000 1.951 13 L HA -0.512 3.837 4.340 0.016 0.000 0.222 13 L C 1.769 178.667 176.870 0.047 0.000 1.078 13 L CA 3.769 58.620 54.840 0.018 0.000 0.778 13 L CB -0.429 41.631 42.059 0.001 0.000 0.893 13 L HN -0.302 7.926 8.230 -0.004 0.000 0.436 14 Q N -2.163 117.658 119.800 0.035 0.000 2.077 14 Q HA -0.464 3.902 4.340 0.044 0.000 0.206 14 Q C 2.756 178.786 176.000 0.050 0.000 0.989 14 Q CA 3.185 59.011 55.803 0.039 0.000 0.853 14 Q CB -0.625 28.127 28.738 0.024 0.000 0.907 14 Q HN 0.607 8.771 8.270 0.022 0.119 0.418 15 Q N -1.141 118.687 119.800 0.046 0.000 2.029 15 Q HA -0.363 4.000 4.340 0.039 0.000 0.209 15 Q C 2.936 178.987 176.000 0.085 0.000 0.999 15 Q CA 3.519 59.354 55.803 0.052 0.000 0.857 15 Q CB -0.049 28.717 28.738 0.046 0.000 0.926 15 Q HN 0.475 8.644 8.270 0.037 0.122 0.415 16 L N -1.176 120.125 121.223 0.130 0.000 1.988 16 L HA -0.359 4.137 4.340 0.259 0.000 0.207 16 L C 2.857 179.891 176.870 0.274 0.000 1.071 16 L CA 2.706 57.701 54.840 0.258 0.000 0.744 16 L CB -0.193 42.036 42.059 0.283 0.000 0.893 16 L HN 0.507 8.693 8.230 0.106 0.108 0.433 17 M N -1.767 117.961 119.600 0.214 0.000 2.192 17 M HA -0.517 4.119 4.480 0.260 0.000 0.256 17 M C 2.848 179.192 176.300 0.072 0.000 1.076 17 M CA 3.392 58.792 55.300 0.168 0.000 1.075 17 M CB -1.315 31.349 32.600 0.106 0.000 1.368 17 M HN 0.606 8.889 8.290 0.168 0.108 0.406 18 D N -0.550 119.877 120.400 0.046 0.000 2.097 18 D HA -0.192 4.448 4.640 0.000 0.000 0.197 18 D C 1.885 178.150 176.300 -0.058 0.000 0.984 18 D CA 2.450 56.450 54.000 -0.000 0.000 0.826 18 D CB 0.073 40.877 40.800 0.007 0.000 0.973 18 D HN 0.276 8.464 8.370 0.067 0.222 0.460 19 M N -3.684 115.866 119.600 -0.083 0.000 2.255 19 M HA -0.247 4.150 4.480 -0.139 0.000 0.259 19 M C 0.628 176.706 176.300 -0.370 0.000 1.071 19 M CA 1.611 56.784 55.300 -0.212 0.000 1.074 19 M CB 0.576 33.031 32.600 -0.242 0.000 1.384 19 M HN -0.354 7.839 8.290 -0.012 0.089 0.415 20 G N -1.566 107.019 108.800 -0.359 0.000 2.978 20 G HA2 -0.254 3.620 3.960 -0.143 0.000 0.193 20 G HA3 -0.254 3.523 3.960 -0.305 0.000 0.193 20 G C -1.769 172.891 174.900 -0.401 0.000 1.038 20 G CA -0.586 44.327 45.100 -0.312 0.000 1.103 20 G HN -0.612 7.392 8.290 -0.220 0.154 0.574 21 F N 0.038 120.012 119.950 0.041 0.000 2.814 21 F HA 0.448 5.005 4.527 0.051 0.000 0.353 21 F C -1.317 174.514 175.800 0.052 0.000 1.177 21 F CA -2.118 55.916 58.000 0.056 0.000 1.036 21 F CB 2.727 41.776 39.000 0.081 0.000 1.455 21 F HN -0.794 7.555 8.300 0.081 0.000 0.520 22 T N -1.130 113.610 114.554 0.310 0.000 2.794 22 T HA 0.302 4.736 4.350 0.141 0.000 0.280 22 T C 0.747 175.532 174.700 0.142 0.000 0.987 22 T CA -0.865 61.339 62.100 0.173 0.000 0.993 22 T CB 2.114 71.061 68.868 0.132 0.000 0.939 22 T HN 0.142 8.589 8.240 0.344 0.000 0.449 23 R N 5.763 126.322 120.500 0.098 0.000 2.133 23 R HA -0.493 3.888 4.340 0.069 0.000 0.247 23 R C 1.366 177.693 176.300 0.044 0.000 1.151 23 R CA 4.457 60.595 56.100 0.064 0.000 0.971 23 R CB -0.275 30.050 30.300 0.042 0.000 0.866 23 R HN 0.707 9.030 8.270 0.088 0.000 0.447 24 E N -1.009 119.224 120.200 0.055 0.000 2.021 24 E HA -0.392 3.969 4.350 0.017 0.000 0.200 24 E C 2.166 178.793 176.600 0.045 0.000 1.015 24 E CA 3.545 59.970 56.400 0.042 0.000 0.824 24 E CB -0.621 29.109 29.700 0.050 0.000 0.762 24 E HN 0.032 8.422 8.360 0.064 0.009 0.454 25 H N -0.495 118.558 119.070 -0.027 0.000 2.321 25 H HA -0.261 4.319 4.556 0.040 0.000 0.300 25 H C 2.050 177.357 175.328 -0.034 0.000 1.087 25 H CA 3.422 59.469 56.048 -0.001 0.000 1.319 25 H CB 0.551 30.271 29.762 -0.070 0.000 1.379 25 H HN -0.757 7.632 8.280 0.183 0.000 0.501 26 A N -0.221 122.625 122.820 0.043 0.000 1.870 26 A HA -0.511 3.774 4.320 -0.059 0.000 0.219 26 A C 1.769 179.265 177.584 -0.145 0.000 1.224 26 A CA 3.511 55.526 52.037 -0.036 0.000 0.650 26 A CB -0.869 18.161 19.000 0.050 0.000 0.836 26 A HN 0.741 8.850 8.150 0.114 0.109 0.454 27 M N -1.442 118.096 119.600 -0.104 0.000 2.115 27 M HA -0.534 3.879 4.480 -0.112 0.000 0.258 27 M C 2.196 178.356 176.300 -0.234 0.000 1.071 27 M CA 4.289 59.511 55.300 -0.130 0.000 1.100 27 M CB -0.354 32.199 32.600 -0.078 0.000 1.292 27 M HN 0.344 8.485 8.290 -0.048 0.120 0.415 28 E N -1.275 118.769 120.200 -0.260 0.000 2.086 28 E HA -0.436 3.765 4.350 -0.248 0.000 0.200 28 E C 1.930 178.083 176.600 -0.745 0.000 1.012 28 E CA 3.260 59.445 56.400 -0.358 0.000 0.812 28 E CB -0.366 29.185 29.700 -0.248 0.000 0.743 28 E HN -0.463 7.787 8.360 -0.183 0.000 0.453 29 A N -0.172 121.943 122.820 -1.176 0.000 1.852 29 A HA -0.448 1.515 4.320 -3.929 0.000 0.217 29 A C 1.747 178.844 177.584 -0.811 0.000 1.215 29 A CA 3.637 54.585 52.037 -1.815 0.000 0.641 29 A CB -0.676 17.741 19.000 -0.972 0.000 0.838 29 A HN 0.784 8.242 8.150 -0.833 0.191 0.450 30 L N -1.176 119.779 121.223 -0.447 0.000 1.963 30 L HA -0.359 3.855 4.340 -0.210 0.000 0.220 30 L C 3.362 180.093 176.870 -0.232 0.000 1.076 30 L CA 3.042 57.730 54.840 -0.253 0.000 0.772 30 L CB -0.048 41.916 42.059 -0.160 0.000 0.892 30 L HN -0.344 7.654 8.230 -0.387 0.000 0.435 31 L N -3.355 117.730 121.223 -0.231 0.000 1.991 31 L HA -0.533 3.732 4.340 -0.125 0.000 0.221 31 L C 1.937 178.705 176.870 -0.170 0.000 1.079 31 L CA 3.290 58.027 54.840 -0.171 0.000 0.778 31 L CB -0.602 41.364 42.059 -0.155 0.000 0.893 31 L HN 0.027 8.111 8.230 -0.242 0.000 0.437 32 N N -2.905 115.647 118.700 -0.247 0.000 2.025 32 N HA -0.211 4.468 4.740 -0.101 0.000 0.194 32 N C 1.250 176.687 175.510 -0.122 0.000 1.044 32 N CA 2.673 55.621 53.050 -0.170 0.000 0.851 32 N CB 0.900 39.272 38.487 -0.192 0.000 1.036 32 N HN 0.326 8.355 8.380 -0.370 0.129 0.422 33 T N -3.433 111.017 114.554 -0.173 0.000 2.885 33 T HA -0.074 4.251 4.350 -0.042 0.000 0.356 33 T C -0.754 173.901 174.700 -0.076 0.000 1.137 33 T CA 0.027 62.072 62.100 -0.092 0.000 1.014 33 T CB 1.023 69.834 68.868 -0.096 0.000 1.410 33 T HN 0.288 8.217 8.240 -0.307 0.127 0.532 34 S N -3.595 112.074 115.700 -0.052 0.000 3.330 34 S HA 0.175 4.615 4.470 -0.050 0.000 0.259 34 S C -0.935 173.645 174.600 -0.033 0.000 1.095 34 S CA 0.844 59.020 58.200 -0.041 0.000 0.841 34 S CB 1.102 64.286 63.200 -0.026 0.000 0.890 34 S HN 0.052 8.338 8.310 -0.040 0.000 0.446 35 T N 0.473 115.014 114.554 -0.022 0.000 2.897 35 T HA 0.287 4.628 4.350 -0.014 0.000 0.278 35 T C 0.272 174.965 174.700 -0.012 0.000 0.981 35 T CA -1.127 60.965 62.100 -0.013 0.000 0.973 35 T CB 1.121 69.987 68.868 -0.003 0.000 1.092 35 T HN -0.546 7.683 8.240 -0.018 0.000 0.543 36 M N 1.516 121.115 119.600 -0.003 0.000 2.059 36 M HA -0.419 4.059 4.480 -0.002 0.000 0.259 36 M C 1.251 177.562 176.300 0.019 0.000 1.072 36 M CA 4.584 59.888 55.300 0.006 0.000 1.117 36 M CB -0.037 32.571 32.600 0.013 0.000 1.320 36 M HN 0.398 8.688 8.290 -0.000 0.000 0.408 37 E N -1.933 118.280 120.200 0.023 0.000 2.055 37 E HA -0.474 3.901 4.350 0.042 0.000 0.209 37 E C 2.864 179.487 176.600 0.039 0.000 1.036 37 E CA 3.852 60.272 56.400 0.033 0.000 0.849 37 E CB -0.467 29.250 29.700 0.028 0.000 0.767 37 E HN 0.122 8.492 8.360 0.018 0.000 0.461 38 Q N -2.070 117.748 119.800 0.029 0.000 2.118 38 Q HA -0.413 3.956 4.340 0.048 0.000 0.211 38 Q C 2.396 178.426 176.000 0.051 0.000 0.998 38 Q CA 3.017 58.842 55.803 0.037 0.000 0.872 38 Q CB -0.451 28.299 28.738 0.019 0.000 0.925 38 Q HN -0.569 7.712 8.270 0.020 0.000 0.414 39 A N -1.163 121.666 122.820 0.014 0.000 1.869 39 A HA -0.383 3.901 4.320 -0.060 0.000 0.218 39 A C 1.982 179.602 177.584 0.060 0.000 1.203 39 A CA 3.154 55.187 52.037 -0.006 0.000 0.638 39 A CB -1.015 17.965 19.000 -0.034 0.000 0.831 39 A HN -0.539 7.537 8.150 -0.001 0.074 0.450 40 T N 0.983 115.581 114.554 0.074 0.000 2.592 40 T HA -0.626 3.813 4.350 0.148 0.000 0.267 40 T C 1.957 176.721 174.700 0.106 0.000 1.060 40 T CA 5.119 67.287 62.100 0.114 0.000 1.167 40 T CB -0.401 68.535 68.868 0.113 0.000 0.863 40 T HN -0.448 7.769 8.240 0.063 0.061 0.431 41 E N 1.819 122.078 120.200 0.099 0.000 2.035 41 E HA -0.488 3.910 4.350 0.081 0.000 0.204 41 E C 1.820 178.483 176.600 0.106 0.000 1.025 41 E CA 3.274 59.729 56.400 0.091 0.000 0.835 41 E CB -0.121 29.626 29.700 0.078 0.000 0.764 41 E HN -0.724 7.688 8.360 0.087 0.000 0.457 42 Y N 0.122 120.419 120.300 -0.005 0.000 2.096 42 Y HA -0.435 4.144 4.550 0.048 0.000 0.278 42 Y C 2.598 178.533 175.900 0.058 0.000 1.192 42 Y CA 3.447 61.554 58.100 0.011 0.000 1.143 42 Y CB -0.035 38.381 38.460 -0.073 0.000 0.963 42 Y HN -0.280 8.141 8.280 0.236 0.000 0.505 43 L N -2.870 118.423 121.223 0.117 0.000 2.072 43 L HA -0.373 3.895 4.340 -0.119 0.000 0.205 43 L C 2.725 179.458 176.870 -0.228 0.000 1.079 43 L CA 2.731 57.371 54.840 -0.334 0.000 0.752 43 L CB 0.196 41.568 42.059 -1.146 0.000 0.906 43 L HN -0.124 8.096 8.230 0.112 0.077 0.436 44 L N -0.707 120.519 121.223 0.005 0.000 2.187 44 L HA -0.326 4.161 4.340 0.244 0.000 0.213 44 L C 1.760 178.659 176.870 0.048 0.000 1.100 44 L CA 2.857 57.770 54.840 0.121 0.000 0.765 44 L CB -0.179 41.957 42.059 0.128 0.000 0.904 44 L HN 0.794 8.841 8.230 0.036 0.205 0.437 45 T N -6.209 108.346 114.554 0.001 0.000 3.100 45 T HA -0.129 4.198 4.350 -0.039 0.000 0.253 45 T C 0.122 174.765 174.700 -0.094 0.000 1.118 45 T CA 0.669 62.744 62.100 -0.043 0.000 1.058 45 T CB 0.663 69.499 68.868 -0.054 0.000 0.953 45 T HN 0.286 8.293 8.240 0.004 0.235 0.515 46 H N 3.234 122.182 119.070 -0.203 0.000 2.538 46 H HA 0.461 4.857 4.556 -0.267 0.000 0.239 46 H C -2.516 172.661 175.328 -0.252 0.000 1.401 46 H CA -2.431 53.398 56.048 -0.365 0.000 1.499 46 H CB 1.855 31.064 29.762 -0.922 0.000 1.624 46 H HN 0.151 8.179 8.280 -0.043 0.227 0.524 47 P HA 0.000 4.643 4.420 0.372 0.000 0.000 47 P CA 0.000 63.201 63.100 0.169 0.000 0.000 47 P CB 0.000 31.764 31.700 0.107 0.000 0.000