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 3pyo_1_2 DATA FIRST_RESID 2 DATA SEQUENCE AKHPVPKKKT SKARRDARRS HHALTPPILV PCPECKAMKP PHTVCPECGY DATA SEQUENCE YA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.560 177.584 -0.041 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 3 K N -0.220 120.147 120.400 -0.055 0.000 2.760 3 K HA 0.632 4.952 4.320 -0.000 0.000 0.285 3 K C 1.015 177.576 176.600 -0.064 0.000 1.016 3 K CA -0.078 56.135 56.287 -0.122 0.000 1.087 3 K CB -0.459 31.935 32.500 -0.177 0.000 1.427 3 K HN 0.395 nan 8.250 nan 0.000 0.524 4 H N 0.522 119.592 119.070 0.001 0.000 2.486 4 H HA -0.168 4.388 4.556 -0.000 0.000 0.278 4 H C -1.299 174.030 175.328 0.001 0.000 1.080 4 H CA 1.677 57.726 56.048 0.001 0.000 1.188 4 H CB -1.457 28.306 29.762 0.001 0.000 1.512 4 H HN 0.457 nan 8.280 nan 0.000 0.686 5 P HA 0.067 nan 4.420 nan 0.000 0.267 5 P C -1.014 176.315 177.300 0.048 0.000 1.209 5 P CA 0.548 63.694 63.100 0.076 0.000 0.763 5 P CB 1.148 32.883 31.700 0.059 0.000 0.816 6 V N 5.369 125.305 119.914 0.037 0.000 2.777 6 V HA 0.240 4.360 4.120 -0.000 0.000 0.306 6 V C -2.289 173.817 176.094 0.019 0.000 1.112 6 V CA -1.529 60.785 62.300 0.024 0.000 0.917 6 V CB 1.811 33.647 31.823 0.022 0.000 1.018 6 V HN 0.495 nan 8.190 nan 0.000 0.426 7 P HA 0.146 nan 4.420 nan 0.000 0.260 7 P C 0.379 177.686 177.300 0.012 0.000 1.185 7 P CA -0.076 63.032 63.100 0.013 0.000 0.763 7 P CB 0.639 32.346 31.700 0.011 0.000 0.776 8 K N 2.510 122.917 120.400 0.011 0.000 2.228 8 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 8 K C 0.371 176.976 176.600 0.008 0.000 1.051 8 K CA 1.383 57.676 56.287 0.010 0.000 0.960 8 K CB 0.290 32.796 32.500 0.010 0.000 0.743 8 K HN 0.185 nan 8.250 nan 0.000 0.458 9 K N 0.346 120.751 120.400 0.008 0.000 2.527 9 K HA 0.165 4.485 4.320 -0.000 0.000 0.260 9 K C -1.456 175.148 176.600 0.007 0.000 0.937 9 K CA -0.761 55.530 56.287 0.007 0.000 0.826 9 K CB 1.719 34.222 32.500 0.006 0.000 1.359 9 K HN -0.058 nan 8.250 nan 0.000 0.434 10 K N 1.943 122.346 120.400 0.005 0.000 2.419 10 K HA 0.024 4.344 4.320 -0.000 0.000 0.282 10 K C -0.239 176.364 176.600 0.005 0.000 1.056 10 K CA 0.269 56.559 56.287 0.005 0.000 1.035 10 K CB 0.151 32.653 32.500 0.003 0.000 0.921 10 K HN 0.618 nan 8.250 nan 0.000 0.472 11 T N 1.717 116.275 114.554 0.007 0.000 2.853 11 T HA 0.041 4.391 4.350 -0.000 0.000 0.298 11 T C 0.489 175.193 174.700 0.006 0.000 0.978 11 T CA -0.616 61.489 62.100 0.008 0.000 1.152 11 T CB 0.735 69.609 68.868 0.010 0.000 0.914 11 T HN 0.594 nan 8.240 nan 0.000 0.539 12 S N 2.957 118.660 115.700 0.006 0.000 2.566 12 S HA 0.057 4.527 4.470 -0.000 0.000 0.280 12 S C 1.435 176.037 174.600 0.003 0.000 1.343 12 S CA -0.471 57.731 58.200 0.004 0.000 1.036 12 S CB 0.542 63.744 63.200 0.004 0.000 0.866 12 S HN 0.908 nan 8.310 nan 0.000 0.526 13 K N 1.428 121.828 120.400 0.000 0.000 2.147 13 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 13 K C 2.111 178.710 176.600 -0.001 0.000 1.049 13 K CA 1.312 57.598 56.287 -0.002 0.000 0.936 13 K CB -0.838 31.659 32.500 -0.004 0.000 0.722 13 K HN 0.636 nan 8.250 nan 0.000 0.446 14 A N 2.617 125.437 122.820 0.000 0.000 1.835 14 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 14 A C 2.331 179.918 177.584 0.005 0.000 1.199 14 A CA 1.595 53.633 52.037 0.001 0.000 0.615 14 A CB -0.668 18.333 19.000 0.002 0.000 0.838 14 A HN 0.395 nan 8.150 nan 0.000 0.444 15 R N -0.261 120.244 120.500 0.008 0.000 2.159 15 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 15 R C 2.360 178.671 176.300 0.018 0.000 1.131 15 R CA 1.657 57.765 56.100 0.014 0.000 0.982 15 R CB -0.265 30.043 30.300 0.014 0.000 0.868 15 R HN 0.617 nan 8.270 nan 0.000 0.453 16 R N 0.397 120.904 120.500 0.012 0.000 2.061 16 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 16 R C 1.409 177.716 176.300 0.011 0.000 1.140 16 R CA 2.077 58.184 56.100 0.011 0.000 0.940 16 R CB -0.331 29.970 30.300 0.002 0.000 0.839 16 R HN 0.210 nan 8.270 nan 0.000 0.429 17 D N 0.605 121.006 120.400 0.002 0.000 2.149 17 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 17 D C 1.808 178.114 176.300 0.009 0.000 0.990 17 D CA 1.549 55.547 54.000 -0.004 0.000 0.839 17 D CB -0.331 40.463 40.800 -0.010 0.000 0.948 17 D HN 0.468 nan 8.370 nan 0.000 0.460 18 A N 1.483 124.312 122.820 0.015 0.000 1.873 18 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 18 A C 2.199 179.815 177.584 0.053 0.000 1.193 18 A CA 1.937 53.986 52.037 0.021 0.000 0.629 18 A CB -0.682 18.332 19.000 0.022 0.000 0.826 18 A HN 0.161 nan 8.150 nan 0.000 0.447 19 R N 0.064 120.608 120.500 0.072 0.000 2.117 19 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 19 R C 1.270 177.678 176.300 0.179 0.000 1.143 19 R CA 1.641 57.812 56.100 0.118 0.000 0.968 19 R CB -0.258 30.098 30.300 0.093 0.000 0.863 19 R HN 0.516 nan 8.270 nan 0.000 0.444 20 R N 0.426 121.010 120.500 0.139 0.000 2.541 20 R HA 0.037 4.377 4.340 -0.000 0.000 0.245 20 R C 1.723 178.110 176.300 0.144 0.000 1.154 20 R CA 0.050 56.265 56.100 0.191 0.000 1.179 20 R CB 0.112 30.412 30.300 0.001 0.000 1.189 20 R HN 0.162 nan 8.270 nan 0.000 0.526 21 S N 0.676 116.424 115.700 0.080 0.000 2.343 21 S HA -0.166 4.304 4.470 -0.000 0.000 0.219 21 S C 1.187 175.699 174.600 -0.147 0.000 1.033 21 S CA 1.244 59.375 58.200 -0.116 0.000 1.014 21 S CB 0.034 63.034 63.200 -0.333 0.000 0.915 21 S HN 0.523 nan 8.310 nan 0.000 0.435 22 H N -0.525 118.576 119.070 0.052 0.000 2.543 22 H HA 0.269 4.825 4.556 0.000 0.000 0.269 22 H C 1.570 176.910 175.328 0.020 0.000 1.005 22 H CA 0.502 56.563 56.048 0.022 0.000 1.146 22 H CB -0.347 29.409 29.762 -0.010 0.000 1.353 22 H HN 0.425 nan 8.280 nan 0.000 0.595 23 H N 0.914 120.041 119.070 0.095 0.000 2.491 23 H HA 0.196 4.752 4.556 -0.000 0.000 0.290 23 H C 0.833 176.182 175.328 0.035 0.000 1.050 23 H CA 0.614 56.698 56.048 0.060 0.000 1.309 23 H CB -0.054 29.733 29.762 0.042 0.000 1.392 23 H HN 0.421 nan 8.280 nan 0.000 0.554 24 A N 1.196 124.104 122.820 0.146 0.000 2.531 24 A HA 0.188 4.508 4.320 -0.000 0.000 0.236 24 A C 0.535 178.158 177.584 0.065 0.000 1.062 24 A CA -0.200 51.889 52.037 0.087 0.000 0.760 24 A CB 0.033 19.060 19.000 0.045 0.000 0.995 24 A HN 0.328 nan 8.150 nan 0.000 0.501 25 L N 1.087 122.343 121.223 0.055 0.000 2.476 25 L HA 0.408 4.748 4.340 -0.000 0.000 0.255 25 L C 1.021 177.907 176.870 0.027 0.000 1.218 25 L CA 0.082 54.945 54.840 0.039 0.000 0.819 25 L CB 0.767 42.847 42.059 0.034 0.000 1.119 25 L HN 0.892 nan 8.230 nan 0.000 0.485 26 T N -1.508 113.059 114.554 0.021 0.000 2.879 26 T HA 0.546 4.896 4.350 -0.000 0.000 0.290 26 T C -2.317 172.391 174.700 0.014 0.000 0.993 26 T CA -1.620 60.490 62.100 0.017 0.000 0.975 26 T CB 1.318 70.196 68.868 0.015 0.000 0.981 26 T HN 0.344 nan 8.240 nan 0.000 0.439 27 P HA 0.314 nan 4.420 nan 0.000 0.268 27 P C -2.459 174.847 177.300 0.011 0.000 1.208 27 P CA -0.800 62.306 63.100 0.011 0.000 0.777 27 P CB -0.661 31.045 31.700 0.010 0.000 0.875 28 P HA 0.218 nan 4.420 nan 0.000 0.273 28 P C -0.411 176.896 177.300 0.011 0.000 1.250 28 P CA -0.111 62.995 63.100 0.010 0.000 0.793 28 P CB 0.338 32.042 31.700 0.007 0.000 1.011 29 I N 1.398 121.976 120.570 0.013 0.000 2.378 29 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 29 I C -0.010 176.115 176.117 0.013 0.000 0.992 29 I CA -0.294 61.016 61.300 0.016 0.000 1.154 29 I CB 0.392 38.406 38.000 0.023 0.000 1.315 29 I HN 0.240 nan 8.210 nan 0.000 0.448 30 L N 6.356 127.585 121.223 0.010 0.000 2.376 30 L HA 0.815 5.155 4.340 -0.000 0.000 0.258 30 L C -0.671 176.200 176.870 0.003 0.000 1.013 30 L CA -1.083 53.759 54.840 0.005 0.000 0.822 30 L CB 2.622 44.683 42.059 0.004 0.000 1.388 30 L HN 0.402 nan 8.230 nan 0.000 0.413 31 V N -1.192 118.721 119.914 -0.002 0.000 2.971 31 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 31 V C -2.841 173.254 176.094 0.002 0.000 1.130 31 V CA -2.459 59.839 62.300 -0.002 0.000 0.964 31 V CB 1.849 33.664 31.823 -0.013 0.000 1.029 31 V HN 0.467 nan 8.190 nan 0.000 0.427 32 P HA 0.307 nan 4.420 nan 0.000 0.268 32 P C -0.012 177.302 177.300 0.023 0.000 1.205 32 P CA -0.061 63.048 63.100 0.014 0.000 0.771 32 P CB 0.249 31.957 31.700 0.013 0.000 0.858 33 C N 2.983 122.304 119.300 0.034 0.000 2.325 33 C HA 0.535 4.995 4.460 -0.000 0.000 0.370 33 C C -0.856 174.174 174.990 0.066 0.000 1.217 33 C CA -1.852 57.202 59.018 0.059 0.000 2.254 33 C CB 0.515 28.298 27.740 0.071 0.000 2.282 33 C HN 0.440 nan 8.230 nan 0.000 0.564 34 P HA -0.082 nan 4.420 nan 0.000 0.215 34 P C 0.879 178.219 177.300 0.067 0.000 1.157 34 P CA 1.642 64.791 63.100 0.081 0.000 0.868 34 P CB 0.203 31.977 31.700 0.123 0.000 0.788 35 E N -0.134 120.118 120.200 0.088 0.000 2.306 35 E HA -0.056 4.294 4.350 -0.000 0.000 0.277 35 E C 1.195 177.823 176.600 0.047 0.000 0.826 35 E CA 0.215 56.656 56.400 0.068 0.000 1.583 35 E CB -1.361 28.390 29.700 0.084 0.000 1.089 35 E HN 0.129 nan 8.360 nan 0.000 0.580 36 C N 1.059 120.386 119.300 0.044 0.000 2.767 36 C HA 0.006 4.466 4.460 -0.000 0.000 0.353 36 C C 1.802 176.809 174.990 0.027 0.000 1.376 36 C CA 0.003 59.039 59.018 0.030 0.000 2.284 36 C CB -0.013 27.743 27.740 0.027 0.000 2.535 36 C HN 0.555 nan 8.230 nan 0.000 0.745 37 K N 1.332 121.744 120.400 0.020 0.000 2.486 37 K HA 0.127 4.447 4.320 -0.000 0.000 0.194 37 K C 0.839 177.449 176.600 0.016 0.000 1.033 37 K CA 0.677 56.975 56.287 0.017 0.000 1.004 37 K CB -0.377 32.130 32.500 0.013 0.000 0.798 37 K HN 0.797 nan 8.250 nan 0.000 0.495 38 A N 1.439 124.269 122.820 0.017 0.000 2.583 38 A HA 0.029 4.349 4.320 -0.000 0.000 0.231 38 A C 0.180 177.772 177.584 0.013 0.000 1.065 38 A CA 0.288 52.334 52.037 0.014 0.000 0.760 38 A CB 0.095 19.104 19.000 0.015 0.000 1.001 38 A HN 0.269 nan 8.150 nan 0.000 0.509 39 M N 2.329 121.933 119.600 0.008 0.000 2.084 39 M HA 0.264 4.744 4.480 -0.000 0.000 0.351 39 M C -0.079 176.222 176.300 0.001 0.000 1.240 39 M CA 0.413 55.716 55.300 0.005 0.000 1.083 39 M CB 0.409 33.012 32.600 0.004 0.000 1.593 39 M HN 0.585 nan 8.290 nan 0.000 0.463 40 K N 4.476 124.875 120.400 -0.002 0.000 2.156 40 K HA 0.578 4.898 4.320 -0.000 0.000 0.254 40 K C -2.414 174.177 176.600 -0.014 0.000 0.950 40 K CA -1.684 54.595 56.287 -0.014 0.000 0.849 40 K CB 1.307 33.793 32.500 -0.023 0.000 1.100 40 K HN 0.332 nan 8.250 nan 0.000 0.434 41 P HA 0.135 nan 4.420 nan 0.000 0.276 41 P C -2.601 174.696 177.300 -0.005 0.000 1.230 41 P CA -1.517 61.582 63.100 -0.003 0.000 0.776 41 P CB -0.028 31.672 31.700 0.000 0.000 0.888 42 P HA -0.090 nan 4.420 nan 0.000 0.264 42 P C -0.075 177.251 177.300 0.043 0.000 1.179 42 P CA 0.919 63.994 63.100 -0.041 0.000 0.763 42 P CB -0.312 31.412 31.700 0.039 0.000 0.806 43 H N -0.796 118.256 119.070 -0.030 0.000 2.827 43 H HA -0.093 4.463 4.556 -0.000 0.000 0.330 43 H C -0.486 174.781 175.328 -0.102 0.000 1.236 43 H CA 0.893 56.911 56.048 -0.050 0.000 1.165 43 H CB -2.314 27.430 29.762 -0.030 0.000 1.532 43 H HN 0.423 nan 8.280 nan 0.000 0.434 44 T N -1.160 113.329 114.554 -0.109 0.000 2.769 44 T HA 0.482 4.832 4.350 -0.000 0.000 0.306 44 T C 0.895 175.379 174.700 -0.360 0.000 1.400 44 T CA -0.280 61.714 62.100 -0.175 0.000 1.007 44 T CB 2.521 71.330 68.868 -0.099 0.000 1.392 44 T HN 0.057 nan 8.240 nan 0.000 0.500 45 V N -0.111 119.594 119.914 -0.348 0.000 4.129 45 V HA 0.769 4.889 4.120 -0.000 0.000 0.269 45 V C 0.566 176.550 176.094 -0.184 0.000 1.086 45 V CA -0.415 61.654 62.300 -0.384 0.000 0.790 45 V CB 0.929 32.577 31.823 -0.292 0.000 1.195 45 V HN 1.263 nan 8.190 nan 0.000 0.397 46 C N 0.986 120.222 119.300 -0.107 0.000 3.141 46 C HA 0.398 4.858 4.460 -0.000 0.000 0.422 46 C C -3.078 171.899 174.990 -0.021 0.000 0.998 46 C CA -0.972 58.016 59.018 -0.051 0.000 1.084 46 C CB 0.752 28.472 27.740 -0.034 0.000 1.513 46 C HN 0.797 nan 8.230 nan 0.000 0.616 47 P HA 0.263 nan 4.420 nan 0.000 0.269 47 P C -0.005 177.298 177.300 0.005 0.000 1.215 47 P CA 1.077 64.175 63.100 -0.004 0.000 0.780 47 P CB 0.612 32.309 31.700 -0.006 0.000 0.898 48 E N -0.155 120.052 120.200 0.010 0.000 2.476 48 E HA -0.236 4.114 4.350 -0.000 0.000 0.251 48 E C -0.074 176.539 176.600 0.022 0.000 1.130 48 E CA 0.960 57.369 56.400 0.015 0.000 0.736 48 E CB -1.593 28.113 29.700 0.011 0.000 1.298 48 E HN 0.564 nan 8.360 nan 0.000 0.400 49 C N -2.510 116.808 119.300 0.030 0.000 4.638 49 C HA 0.571 5.031 4.460 -0.000 0.000 0.525 49 C C 1.496 176.529 174.990 0.071 0.000 1.131 49 C CA 0.899 59.945 59.018 0.048 0.000 2.519 49 C CB -0.173 27.595 27.740 0.046 0.000 3.429 49 C HN 1.337 nan 8.230 nan 0.000 0.430 50 G N 0.487 109.327 108.800 0.068 0.000 2.562 50 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.250 50 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.250 50 G C -0.804 174.215 174.900 0.198 0.000 1.269 50 G CA 0.642 45.800 45.100 0.097 0.000 0.919 50 G HN 1.371 nan 8.290 nan 0.000 0.574 51 Y N -1.886 118.403 120.300 -0.019 0.000 2.925 51 Y HA 0.541 5.091 4.550 -0.000 0.000 0.349 51 Y C -0.908 174.985 175.900 -0.012 0.000 1.342 51 Y CA -0.602 57.448 58.100 -0.083 0.000 1.093 51 Y CB 0.512 38.856 38.460 -0.194 0.000 1.571 51 Y HN 1.464 nan 8.280 nan 0.000 0.438 52 Y N 0.833 120.854 120.300 -0.464 0.000 2.512 52 Y HA 0.877 5.427 4.550 -0.000 0.000 0.348 52 Y C 0.023 175.796 175.900 -0.212 0.000 0.990 52 Y CA -1.414 56.505 58.100 -0.301 0.000 1.033 52 Y CB 1.070 39.325 38.460 -0.342 0.000 1.259 52 Y HN 1.333 nan 8.280 nan 0.000 0.461 53 A N 0.000 122.886 122.820 0.111 0.000 2.254 53 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 53 A CA 0.000 52.099 52.037 0.104 0.000 0.836 53 A CB 0.000 19.109 19.000 0.181 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486