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 3pyr_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 -0.040 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 -0.216 120.151 120.400 -0.055 0.000 2.760 3 K HA 0.631 4.951 4.320 0.000 0.000 0.285 3 K C 1.015 177.578 176.600 -0.061 0.000 1.016 3 K CA -0.073 56.141 56.287 -0.121 0.000 1.087 3 K CB -0.461 31.933 32.500 -0.178 0.000 1.427 3 K HN 0.395 nan 8.250 nan 0.000 0.524 4 H N 0.495 119.566 119.070 0.001 0.000 2.486 4 H HA -0.166 4.390 4.556 -0.000 0.000 0.278 4 H C -1.293 174.036 175.328 0.001 0.000 1.080 4 H CA 1.666 57.714 56.048 0.001 0.000 1.188 4 H CB -1.447 28.316 29.762 0.001 0.000 1.512 4 H HN 0.454 nan 8.280 nan 0.000 0.686 5 P HA 0.072 nan 4.420 nan 0.000 0.267 5 P C -0.998 176.332 177.300 0.049 0.000 1.205 5 P CA 0.541 63.687 63.100 0.077 0.000 0.765 5 P CB 1.193 32.929 31.700 0.059 0.000 0.828 6 V N 5.234 125.171 119.914 0.037 0.000 2.817 6 V HA 0.241 4.361 4.120 0.000 0.000 0.303 6 V C -2.307 173.798 176.094 0.020 0.000 1.151 6 V CA -1.510 60.805 62.300 0.025 0.000 0.929 6 V CB 1.835 33.671 31.823 0.022 0.000 1.030 6 V HN 0.493 nan 8.190 nan 0.000 0.427 7 P HA 0.160 nan 4.420 nan 0.000 0.262 7 P C 0.363 177.670 177.300 0.012 0.000 1.199 7 P CA -0.086 63.021 63.100 0.013 0.000 0.763 7 P CB 0.640 32.346 31.700 0.011 0.000 0.790 8 K N 2.520 122.926 120.400 0.011 0.000 2.228 8 K HA 0.034 4.354 4.320 0.000 0.000 0.202 8 K C 0.375 176.980 176.600 0.008 0.000 1.051 8 K CA 1.370 57.663 56.287 0.010 0.000 0.960 8 K CB 0.291 32.797 32.500 0.010 0.000 0.743 8 K HN 0.182 nan 8.250 nan 0.000 0.458 9 K N 0.386 120.791 120.400 0.008 0.000 2.502 9 K HA 0.167 4.487 4.320 0.000 0.000 0.257 9 K C -1.441 175.163 176.600 0.007 0.000 0.938 9 K CA -0.767 55.524 56.287 0.007 0.000 0.819 9 K CB 1.722 34.226 32.500 0.006 0.000 1.333 9 K HN -0.058 nan 8.250 nan 0.000 0.434 10 K N 1.931 122.335 120.400 0.005 0.000 2.430 10 K HA 0.023 4.343 4.320 0.000 0.000 0.280 10 K C -0.249 176.355 176.600 0.005 0.000 1.063 10 K CA 0.267 56.557 56.287 0.005 0.000 1.071 10 K CB 0.157 32.659 32.500 0.003 0.000 0.899 10 K HN 0.619 nan 8.250 nan 0.000 0.473 11 T N 1.736 116.294 114.554 0.007 0.000 2.853 11 T HA 0.039 4.389 4.350 0.000 0.000 0.298 11 T C 0.489 175.192 174.700 0.006 0.000 0.978 11 T CA -0.601 61.504 62.100 0.008 0.000 1.152 11 T CB 0.708 69.582 68.868 0.010 0.000 0.914 11 T HN 0.597 nan 8.240 nan 0.000 0.539 12 S N 2.995 118.698 115.700 0.006 0.000 2.559 12 S HA 0.045 4.515 4.470 0.000 0.000 0.282 12 S C 1.445 176.047 174.600 0.003 0.000 1.336 12 S CA -0.433 57.770 58.200 0.004 0.000 1.037 12 S CB 0.527 63.730 63.200 0.004 0.000 0.853 12 S HN 0.910 nan 8.310 nan 0.000 0.523 13 K N 1.520 121.920 120.400 0.000 0.000 2.147 13 K HA -0.105 4.215 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 1.339 57.624 56.287 -0.002 0.000 0.936 13 K CB -0.848 31.650 32.500 -0.004 0.000 0.722 13 K HN 0.640 nan 8.250 nan 0.000 0.446 14 A N 2.590 125.410 122.820 0.000 0.000 1.841 14 A HA -0.163 4.157 4.320 0.000 0.000 0.214 14 A C 2.331 179.918 177.584 0.005 0.000 1.195 14 A CA 1.579 53.617 52.037 0.001 0.000 0.611 14 A CB -0.666 18.335 19.000 0.002 0.000 0.835 14 A HN 0.396 nan 8.150 nan 0.000 0.443 15 R N -0.249 120.256 120.500 0.008 0.000 2.159 15 R HA -0.176 4.164 4.340 0.000 0.000 0.237 15 R C 2.362 178.673 176.300 0.018 0.000 1.131 15 R CA 1.672 57.780 56.100 0.014 0.000 0.982 15 R CB -0.268 30.040 30.300 0.014 0.000 0.868 15 R HN 0.618 nan 8.270 nan 0.000 0.453 16 R N 0.392 120.899 120.500 0.012 0.000 2.061 16 R HA -0.135 4.205 4.340 0.000 0.000 0.230 16 R C 1.403 177.710 176.300 0.011 0.000 1.140 16 R CA 2.078 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 0.212 nan 8.270 nan 0.000 0.429 17 D N 0.622 121.023 120.400 0.002 0.000 2.149 17 D HA -0.171 4.469 4.640 0.000 0.000 0.198 17 D C 1.813 178.119 176.300 0.009 0.000 0.990 17 D CA 1.535 55.532 54.000 -0.004 0.000 0.839 17 D CB -0.336 40.458 40.800 -0.010 0.000 0.948 17 D HN 0.466 nan 8.370 nan 0.000 0.460 18 A N 1.509 124.337 122.820 0.014 0.000 1.873 18 A HA -0.253 4.067 4.320 0.000 0.000 0.218 18 A C 2.201 179.816 177.584 0.053 0.000 1.193 18 A CA 1.970 54.020 52.037 0.020 0.000 0.629 18 A CB -0.693 18.320 19.000 0.022 0.000 0.826 18 A HN 0.164 nan 8.150 nan 0.000 0.447 19 R N 0.063 120.606 120.500 0.072 0.000 2.117 19 R HA -0.134 4.206 4.340 0.000 0.000 0.243 19 R C 1.278 177.686 176.300 0.180 0.000 1.143 19 R CA 1.641 57.812 56.100 0.118 0.000 0.968 19 R CB -0.261 30.095 30.300 0.093 0.000 0.863 19 R HN 0.519 nan 8.270 nan 0.000 0.444 20 R N 0.438 121.021 120.500 0.139 0.000 2.541 20 R HA 0.035 4.375 4.340 0.000 0.000 0.245 20 R C 1.717 178.104 176.300 0.144 0.000 1.154 20 R CA 0.056 56.270 56.100 0.190 0.000 1.179 20 R CB 0.104 30.405 30.300 0.002 0.000 1.189 20 R HN 0.163 nan 8.270 nan 0.000 0.526 21 S N 0.656 116.404 115.700 0.080 0.000 2.338 21 S HA -0.161 4.309 4.470 0.000 0.000 0.218 21 S C 1.184 175.695 174.600 -0.148 0.000 1.032 21 S CA 1.216 59.346 58.200 -0.115 0.000 0.999 21 S CB 0.039 63.039 63.200 -0.333 0.000 0.905 21 S HN 0.523 nan 8.310 nan 0.000 0.439 22 H N -0.530 118.571 119.070 0.052 0.000 2.543 22 H HA 0.269 4.825 4.556 0.000 0.000 0.269 22 H C 1.569 176.909 175.328 0.020 0.000 1.005 22 H CA 0.502 56.563 56.048 0.021 0.000 1.146 22 H CB -0.340 29.416 29.762 -0.010 0.000 1.353 22 H HN 0.422 nan 8.280 nan 0.000 0.595 23 H N 0.906 120.032 119.070 0.095 0.000 2.491 23 H HA 0.203 4.759 4.556 -0.000 0.000 0.290 23 H C 0.852 176.201 175.328 0.035 0.000 1.050 23 H CA 0.613 56.697 56.048 0.060 0.000 1.309 23 H CB -0.050 29.737 29.762 0.042 0.000 1.392 23 H HN 0.422 nan 8.280 nan 0.000 0.554 24 A N 1.188 124.096 122.820 0.147 0.000 2.531 24 A HA 0.184 4.504 4.320 0.000 0.000 0.236 24 A C 0.529 178.153 177.584 0.066 0.000 1.062 24 A CA -0.191 51.899 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 0.330 nan 8.150 nan 0.000 0.501 25 L N 1.035 122.291 121.223 0.055 0.000 2.476 25 L HA 0.418 4.758 4.340 0.000 0.000 0.255 25 L C 1.010 177.896 176.870 0.027 0.000 1.218 25 L CA 0.056 54.919 54.840 0.039 0.000 0.819 25 L CB 0.810 42.889 42.059 0.034 0.000 1.119 25 L HN 0.892 nan 8.230 nan 0.000 0.485 26 T N -1.495 113.072 114.554 0.021 0.000 2.879 26 T HA 0.548 4.898 4.350 0.000 0.000 0.290 26 T C -2.313 172.395 174.700 0.014 0.000 0.993 26 T CA -1.616 60.494 62.100 0.017 0.000 0.975 26 T CB 1.318 70.195 68.868 0.016 0.000 0.981 26 T HN 0.341 nan 8.240 nan 0.000 0.439 27 P HA 0.320 nan 4.420 nan 0.000 0.268 27 P C -2.460 174.847 177.300 0.011 0.000 1.208 27 P CA -0.811 62.296 63.100 0.011 0.000 0.777 27 P CB -0.654 31.052 31.700 0.010 0.000 0.875 28 P HA 0.220 nan 4.420 nan 0.000 0.273 28 P C -0.415 176.892 177.300 0.011 0.000 1.250 28 P CA -0.119 62.987 63.100 0.010 0.000 0.793 28 P CB 0.338 32.043 31.700 0.007 0.000 1.011 29 I N 1.371 121.949 120.570 0.013 0.000 2.378 29 I HA 0.403 4.573 4.170 0.000 0.000 0.291 29 I C -0.011 176.114 176.117 0.013 0.000 0.992 29 I CA -0.294 61.016 61.300 0.016 0.000 1.154 29 I CB 0.387 38.400 38.000 0.023 0.000 1.315 29 I HN 0.240 nan 8.210 nan 0.000 0.448 30 L N 6.350 127.578 121.223 0.009 0.000 2.376 30 L HA 0.814 5.154 4.340 0.000 0.000 0.258 30 L C -0.676 176.195 176.870 0.002 0.000 1.013 30 L CA -1.081 53.761 54.840 0.005 0.000 0.822 30 L CB 2.623 44.685 42.059 0.003 0.000 1.388 30 L HN 0.402 nan 8.230 nan 0.000 0.413 31 V N -1.193 118.719 119.914 -0.002 0.000 2.971 31 V HA 0.657 4.777 4.120 0.000 0.000 0.309 31 V C -2.842 173.254 176.094 0.002 0.000 1.130 31 V CA -2.461 59.837 62.300 -0.003 0.000 0.964 31 V CB 1.851 33.666 31.823 -0.013 0.000 1.029 31 V HN 0.467 nan 8.190 nan 0.000 0.427 32 P HA 0.308 nan 4.420 nan 0.000 0.268 32 P C -0.014 177.299 177.300 0.023 0.000 1.205 32 P CA -0.065 63.043 63.100 0.014 0.000 0.771 32 P CB 0.252 31.960 31.700 0.013 0.000 0.858 33 C N 2.984 122.304 119.300 0.034 0.000 2.325 33 C HA 0.533 4.993 4.460 0.000 0.000 0.370 33 C C -0.851 174.178 174.990 0.066 0.000 1.217 33 C CA -1.845 57.208 59.018 0.059 0.000 2.254 33 C CB 0.503 28.286 27.740 0.071 0.000 2.282 33 C HN 0.441 nan 8.230 nan 0.000 0.564 34 P HA -0.084 nan 4.420 nan 0.000 0.215 34 P C 0.884 178.225 177.300 0.068 0.000 1.157 34 P CA 1.645 64.794 63.100 0.081 0.000 0.868 34 P CB 0.201 31.975 31.700 0.125 0.000 0.788 35 E N -0.136 120.117 120.200 0.088 0.000 2.306 35 E HA -0.058 4.292 4.350 0.000 0.000 0.277 35 E C 1.195 177.824 176.600 0.047 0.000 0.826 35 E CA 0.228 56.669 56.400 0.068 0.000 1.583 35 E CB -1.360 28.390 29.700 0.084 0.000 1.089 35 E HN 0.131 nan 8.360 nan 0.000 0.580 36 C N 1.059 120.385 119.300 0.044 0.000 2.767 36 C HA 0.009 4.469 4.460 0.000 0.000 0.353 36 C C 1.801 176.808 174.990 0.027 0.000 1.376 36 C CA -0.009 59.027 59.018 0.030 0.000 2.284 36 C CB -0.009 27.747 27.740 0.027 0.000 2.535 36 C HN 0.553 nan 8.230 nan 0.000 0.745 37 K N 1.350 121.762 120.400 0.020 0.000 2.486 37 K HA 0.124 4.444 4.320 0.000 0.000 0.194 37 K C 0.841 177.451 176.600 0.016 0.000 1.033 37 K CA 0.679 56.976 56.287 0.017 0.000 1.004 37 K CB -0.376 32.132 32.500 0.013 0.000 0.798 37 K HN 0.797 nan 8.250 nan 0.000 0.495 38 A N 1.429 124.259 122.820 0.017 0.000 2.583 38 A HA 0.031 4.351 4.320 0.000 0.000 0.231 38 A C 0.179 177.771 177.584 0.013 0.000 1.065 38 A CA 0.287 52.333 52.037 0.014 0.000 0.760 38 A CB 0.098 19.106 19.000 0.015 0.000 1.001 38 A HN 0.268 nan 8.150 nan 0.000 0.509 39 M N 2.286 121.891 119.600 0.008 0.000 2.080 39 M HA 0.269 4.749 4.480 0.000 0.000 0.350 39 M C -0.092 176.208 176.300 0.000 0.000 1.173 39 M CA 0.405 55.708 55.300 0.005 0.000 1.052 39 M CB 0.422 33.025 32.600 0.004 0.000 1.577 39 M HN 0.587 nan 8.290 nan 0.000 0.455 40 K N 4.447 124.845 120.400 -0.003 0.000 2.156 40 K HA 0.583 4.903 4.320 0.000 0.000 0.254 40 K C -2.421 174.170 176.600 -0.015 0.000 0.950 40 K CA -1.688 54.591 56.287 -0.014 0.000 0.849 40 K CB 1.334 33.820 32.500 -0.024 0.000 1.100 40 K HN 0.333 nan 8.250 nan 0.000 0.434 41 P HA 0.136 nan 4.420 nan 0.000 0.276 41 P C -2.603 174.694 177.300 -0.006 0.000 1.230 41 P CA -1.513 61.585 63.100 -0.003 0.000 0.776 41 P CB -0.014 31.686 31.700 0.000 0.000 0.888 42 P HA -0.087 nan 4.420 nan 0.000 0.265 42 P C -0.083 177.241 177.300 0.039 0.000 1.187 42 P CA 0.916 63.989 63.100 -0.045 0.000 0.766 42 P CB -0.304 31.416 31.700 0.033 0.000 0.820 43 H N -0.782 118.270 119.070 -0.029 0.000 2.827 43 H HA -0.092 4.464 4.556 0.000 0.000 0.330 43 H C -0.493 174.774 175.328 -0.101 0.000 1.236 43 H CA 0.896 56.914 56.048 -0.049 0.000 1.165 43 H CB -2.315 27.429 29.762 -0.030 0.000 1.532 43 H HN 0.424 nan 8.280 nan 0.000 0.434 44 T N -1.185 113.304 114.554 -0.108 0.000 2.749 44 T HA 0.476 4.826 4.350 0.000 0.000 0.310 44 T C 0.885 175.370 174.700 -0.359 0.000 1.496 44 T CA -0.273 61.722 62.100 -0.175 0.000 1.006 44 T CB 2.508 71.316 68.868 -0.099 0.000 1.457 44 T HN 0.056 nan 8.240 nan 0.000 0.497 45 V N -0.122 119.582 119.914 -0.350 0.000 4.129 45 V HA 0.775 4.895 4.120 0.000 0.000 0.269 45 V C 0.575 176.557 176.094 -0.186 0.000 1.086 45 V CA -0.410 61.657 62.300 -0.388 0.000 0.790 45 V CB 0.930 32.576 31.823 -0.295 0.000 1.195 45 V HN 1.268 nan 8.190 nan 0.000 0.397 46 C N 0.958 120.193 119.300 -0.109 0.000 3.141 46 C HA 0.396 4.856 4.460 0.000 0.000 0.422 46 C C -3.081 171.895 174.990 -0.022 0.000 0.998 46 C CA -0.968 58.019 59.018 -0.052 0.000 1.084 46 C CB 0.741 28.460 27.740 -0.035 0.000 1.513 46 C HN 0.797 nan 8.230 nan 0.000 0.616 47 P HA 0.267 nan 4.420 nan 0.000 0.269 47 P C -0.011 177.291 177.300 0.005 0.000 1.215 47 P CA 1.072 64.169 63.100 -0.004 0.000 0.780 47 P CB 0.624 32.321 31.700 -0.006 0.000 0.898 48 E N -0.129 120.077 120.200 0.010 0.000 2.476 48 E HA -0.235 4.115 4.350 0.000 0.000 0.251 48 E C -0.089 176.524 176.600 0.022 0.000 1.130 48 E CA 0.949 57.358 56.400 0.014 0.000 0.736 48 E CB -1.594 28.112 29.700 0.011 0.000 1.298 48 E HN 0.562 nan 8.360 nan 0.000 0.400 49 C N -2.500 116.818 119.300 0.030 0.000 4.638 49 C HA 0.567 5.027 4.460 0.000 0.000 0.525 49 C C 1.503 176.536 174.990 0.071 0.000 1.131 49 C CA 0.879 59.925 59.018 0.047 0.000 2.519 49 C CB -0.184 27.583 27.740 0.046 0.000 3.429 49 C HN 1.327 nan 8.230 nan 0.000 0.430 50 G N 0.495 109.335 108.800 0.067 0.000 2.562 50 G HA2 -0.087 3.873 3.960 0.000 0.000 0.250 50 G HA3 -0.087 3.873 3.960 0.000 0.000 0.250 50 G C -0.796 174.222 174.900 0.197 0.000 1.269 50 G CA 0.660 45.818 45.100 0.096 0.000 0.919 50 G HN 1.354 nan 8.290 nan 0.000 0.574 51 Y N -1.891 118.396 120.300 -0.021 0.000 2.925 51 Y HA 0.540 5.090 4.550 -0.000 0.000 0.349 51 Y C -0.908 174.982 175.900 -0.017 0.000 1.342 51 Y CA -0.607 57.441 58.100 -0.088 0.000 1.093 51 Y CB 0.514 38.857 38.460 -0.196 0.000 1.571 51 Y HN 1.458 nan 8.280 nan 0.000 0.438 52 Y N 0.844 120.865 120.300 -0.465 0.000 2.512 52 Y HA 0.877 5.427 4.550 0.000 0.000 0.348 52 Y C 0.022 175.794 175.900 -0.214 0.000 0.990 52 Y CA -1.411 56.508 58.100 -0.302 0.000 1.033 52 Y CB 1.070 39.326 38.460 -0.340 0.000 1.259 52 Y HN 1.333 nan 8.280 nan 0.000 0.461 53 A N 0.000 122.885 122.820 0.108 0.000 2.254 53 A HA 0.000 4.320 4.320 0.000 0.000 0.244 53 A CA 0.000 52.098 52.037 0.102 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