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 3hux_1_5 DATA FIRST_RESID 2 DATA SEQUENCE AKHPVPKKKT SKARRDARRS HHALTPPTLV PCPECKAMKP PHTVCPECGY DATA SEQUENCE YAGRKVL 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 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 3 K N -0.392 120.013 120.400 0.009 0.000 2.735 3 K HA 0.556 4.876 4.320 0.000 0.000 0.295 3 K C 0.354 176.996 176.600 0.070 0.000 1.052 3 K CA -0.364 55.927 56.287 0.007 0.000 0.853 3 K CB 0.368 32.866 32.500 -0.004 0.000 1.535 3 K HN 0.695 nan 8.250 nan 0.000 0.383 4 H N 0.132 119.203 119.070 0.001 0.000 1.453 4 H HA -0.233 4.323 4.556 0.000 0.000 0.093 4 H C -1.752 173.577 175.328 0.002 0.000 2.958 4 H CA 1.169 57.218 56.048 0.001 0.000 1.898 4 H CB -0.598 29.164 29.762 0.001 0.000 2.254 4 H HN 0.467 nan 8.280 nan 0.000 0.960 5 P HA -0.052 nan 4.420 nan 0.000 0.261 5 P C -1.227 176.098 177.300 0.041 0.000 1.140 5 P CA 1.077 64.194 63.100 0.029 0.000 0.757 5 P CB 0.189 31.877 31.700 -0.020 0.000 0.735 6 V N 2.207 122.140 119.914 0.032 0.000 3.114 6 V HA 0.781 4.901 4.120 0.000 0.000 0.308 6 V C -2.579 173.525 176.094 0.017 0.000 1.168 6 V CA -2.083 60.233 62.300 0.026 0.000 1.015 6 V CB 1.775 33.616 31.823 0.030 0.000 1.050 6 V HN 0.355 nan 8.190 nan 0.000 0.433 7 P HA 0.369 nan 4.420 nan 0.000 0.276 7 P C -0.249 177.057 177.300 0.010 0.000 1.230 7 P CA -0.240 62.867 63.100 0.011 0.000 0.776 7 P CB 1.630 33.336 31.700 0.010 0.000 0.888 8 K N 1.784 122.189 120.400 0.008 0.000 2.296 8 K HA 0.036 4.356 4.320 0.000 0.000 0.200 8 K C 0.499 177.103 176.600 0.006 0.000 1.048 8 K CA 1.213 57.504 56.287 0.008 0.000 0.966 8 K CB 0.243 32.747 32.500 0.006 0.000 0.754 8 K HN 0.288 nan 8.250 nan 0.000 0.466 9 K N -0.092 120.312 120.400 0.006 0.000 2.555 9 K HA 0.181 4.501 4.320 0.000 0.000 0.279 9 K C -1.154 175.449 176.600 0.004 0.000 0.986 9 K CA -0.791 55.498 56.287 0.004 0.000 0.880 9 K CB 1.536 34.038 32.500 0.003 0.000 1.474 9 K HN -0.092 nan 8.250 nan 0.000 0.433 10 K N 0.430 120.832 120.400 0.003 0.000 2.234 10 K HA 0.142 4.462 4.320 0.000 0.000 0.251 10 K C -0.587 176.014 176.600 0.001 0.000 1.011 10 K CA 0.455 56.743 56.287 0.002 0.000 0.889 10 K CB 0.407 32.908 32.500 0.001 0.000 1.011 10 K HN 0.415 nan 8.250 nan 0.000 0.505 11 T N 2.071 116.625 114.554 0.000 0.000 2.809 11 T HA 0.138 4.488 4.350 0.000 0.000 0.296 11 T C -0.924 173.774 174.700 -0.004 0.000 1.015 11 T CA -0.646 61.453 62.100 -0.001 0.000 0.954 11 T CB 1.006 69.873 68.868 -0.001 0.000 0.950 11 T HN 0.731 nan 8.240 nan 0.000 0.450 12 S N 3.060 118.757 115.700 -0.005 0.000 2.574 12 S HA -0.109 4.361 4.470 0.000 0.000 0.302 12 S C 1.064 175.658 174.600 -0.010 0.000 1.270 12 S CA -0.298 57.898 58.200 -0.007 0.000 1.040 12 S CB 0.391 63.587 63.200 -0.006 0.000 0.767 12 S HN 0.649 nan 8.310 nan 0.000 0.494 13 K N 1.772 122.165 120.400 -0.011 0.000 2.362 13 K HA 0.134 4.454 4.320 0.000 0.000 0.200 13 K C 1.928 178.517 176.600 -0.019 0.000 1.046 13 K CA 1.084 57.362 56.287 -0.015 0.000 0.952 13 K CB -0.635 31.858 32.500 -0.013 0.000 0.753 13 K HN 0.652 nan 8.250 nan 0.000 0.466 14 A N 1.196 124.007 122.820 -0.016 0.000 1.844 14 A HA -0.039 4.281 4.320 0.000 0.000 0.212 14 A C 2.153 179.725 177.584 -0.020 0.000 1.221 14 A CA 1.011 53.037 52.037 -0.018 0.000 0.607 14 A CB -0.477 18.515 19.000 -0.014 0.000 0.878 14 A HN 0.217 nan 8.150 nan 0.000 0.451 15 R N 0.046 120.538 120.500 -0.015 0.000 2.159 15 R HA -0.188 4.152 4.340 0.000 0.000 0.237 15 R C 2.303 178.592 176.300 -0.018 0.000 1.131 15 R CA 1.730 57.823 56.100 -0.012 0.000 0.982 15 R CB -0.251 30.046 30.300 -0.006 0.000 0.868 15 R HN 0.611 nan 8.270 nan 0.000 0.453 16 R N 0.536 121.022 120.500 -0.024 0.000 2.056 16 R HA -0.091 4.249 4.340 0.000 0.000 0.227 16 R C 0.763 177.026 176.300 -0.061 0.000 1.149 16 R CA 1.933 58.013 56.100 -0.034 0.000 0.937 16 R CB -0.239 30.043 30.300 -0.030 0.000 0.835 16 R HN 0.132 nan 8.270 nan 0.000 0.430 17 D N 0.477 120.842 120.400 -0.060 0.000 2.368 17 D HA -0.021 4.619 4.640 0.000 0.000 0.250 17 D C 0.736 176.991 176.300 -0.074 0.000 1.142 17 D CA 0.831 54.783 54.000 -0.079 0.000 0.925 17 D CB 0.581 41.346 40.800 -0.058 0.000 0.896 17 D HN 0.481 nan 8.370 nan 0.000 0.525 18 A N 0.509 123.295 122.820 -0.056 0.000 2.085 18 A HA 0.001 4.321 4.320 0.000 0.000 0.208 18 A C 1.964 179.536 177.584 -0.020 0.000 1.191 18 A CA -0.058 51.956 52.037 -0.038 0.000 0.799 18 A CB 0.116 19.105 19.000 -0.018 0.000 0.877 18 A HN 0.245 nan 8.150 nan 0.000 0.473 19 R N -1.087 119.401 120.500 -0.020 0.000 2.334 19 R HA 0.279 4.619 4.340 0.000 0.000 0.216 19 R C 0.744 177.039 176.300 -0.009 0.000 0.905 19 R CA -0.001 56.129 56.100 0.050 0.000 1.064 19 R CB -0.067 30.262 30.300 0.049 0.000 1.046 19 R HN 0.178 nan 8.270 nan 0.000 0.508 20 R N 1.222 121.607 120.500 -0.191 0.000 2.586 20 R HA 0.109 4.449 4.340 0.000 0.000 0.306 20 R C 0.693 176.896 176.300 -0.161 0.000 1.079 20 R CA 0.280 56.106 56.100 -0.456 0.000 1.083 20 R CB 0.801 30.798 30.300 -0.505 0.000 1.306 20 R HN 0.340 nan 8.270 nan 0.000 0.567 21 S N -1.105 114.532 115.700 -0.104 0.000 2.562 21 S HA -0.007 4.463 4.470 0.000 0.000 0.221 21 S C 1.225 175.644 174.600 -0.301 0.000 0.975 21 S CA 0.340 58.414 58.200 -0.211 0.000 0.918 21 S CB -0.018 63.009 63.200 -0.289 0.000 0.772 21 S HN 0.414 nan 8.310 nan 0.000 0.531 22 H N -0.059 119.078 119.070 0.111 0.000 2.615 22 H HA 0.200 4.756 4.556 0.000 0.000 0.275 22 H C 1.414 176.849 175.328 0.180 0.000 0.981 22 H CA 0.773 56.901 56.048 0.134 0.000 1.252 22 H CB -0.431 29.406 29.762 0.126 0.000 1.447 22 H HN 0.439 nan 8.280 nan 0.000 0.498 23 H N 2.002 121.134 119.070 0.103 0.000 2.501 23 H HA -0.048 4.508 4.556 0.000 0.000 0.296 23 H C 1.075 176.424 175.328 0.035 0.000 1.115 23 H CA 0.470 56.553 56.048 0.058 0.000 1.242 23 H CB -0.633 29.152 29.762 0.038 0.000 1.363 23 H HN 0.304 nan 8.280 nan 0.000 0.537 24 A N 0.792 123.699 122.820 0.144 0.000 2.603 24 A HA 0.070 4.390 4.320 0.000 0.000 0.235 24 A C 0.548 178.166 177.584 0.056 0.000 1.035 24 A CA 0.182 52.264 52.037 0.074 0.000 0.755 24 A CB -0.217 18.810 19.000 0.044 0.000 0.954 24 A HN 0.351 nan 8.150 nan 0.000 0.511 25 L N 1.337 122.584 121.223 0.039 0.000 2.448 25 L HA 0.540 4.880 4.340 0.000 0.000 0.258 25 L C 0.608 177.489 176.870 0.019 0.000 1.104 25 L CA -0.440 54.414 54.840 0.023 0.000 0.800 25 L CB 1.501 43.571 42.059 0.018 0.000 1.241 25 L HN 0.833 nan 8.230 nan 0.000 0.472 26 T N -0.927 113.635 114.554 0.013 0.000 2.841 26 T HA 0.398 4.748 4.350 0.000 0.000 0.285 26 T C -2.489 172.216 174.700 0.008 0.000 0.991 26 T CA -1.554 60.553 62.100 0.011 0.000 0.966 26 T CB 1.115 69.989 68.868 0.011 0.000 0.962 26 T HN 0.377 nan 8.240 nan 0.000 0.438 27 P HA 0.133 nan 4.420 nan 0.000 0.257 27 P C -2.040 175.264 177.300 0.006 0.000 1.189 27 P CA -0.742 62.362 63.100 0.007 0.000 0.780 27 P CB -0.439 31.265 31.700 0.007 0.000 0.772 28 P HA -0.053 nan 4.420 nan 0.000 0.266 28 P C 0.226 177.530 177.300 0.007 0.000 1.180 28 P CA 0.311 63.414 63.100 0.005 0.000 0.765 28 P CB 0.202 31.904 31.700 0.003 0.000 0.806 29 T N 1.612 116.172 114.554 0.010 0.000 2.832 29 T HA 0.521 4.871 4.350 0.000 0.000 0.296 29 T C -0.086 174.625 174.700 0.018 0.000 0.968 29 T CA -0.495 61.614 62.100 0.015 0.000 1.107 29 T CB -0.071 68.808 68.868 0.018 0.000 0.916 29 T HN 0.280 nan 8.240 nan 0.000 0.517 30 L N 3.461 124.694 121.223 0.017 0.000 2.327 30 L HA 0.874 5.214 4.340 0.000 0.000 0.258 30 L C -0.447 176.432 176.870 0.016 0.000 1.024 30 L CA -1.455 53.393 54.840 0.014 0.000 0.825 30 L CB 2.454 44.517 42.059 0.006 0.000 1.386 30 L HN 0.750 nan 8.230 nan 0.000 0.417 31 V N -1.926 117.993 119.914 0.010 0.000 3.206 31 V HA 0.603 4.723 4.120 0.000 0.000 0.305 31 V C -2.752 173.340 176.094 -0.003 0.000 1.257 31 V CA -1.680 60.625 62.300 0.009 0.000 1.057 31 V CB 1.470 33.303 31.823 0.016 0.000 1.075 31 V HN 0.469 nan 8.190 nan 0.000 0.443 32 P HA 0.116 nan 4.420 nan 0.000 0.217 32 P C -0.136 177.155 177.300 -0.016 0.000 1.235 32 P CA 1.005 64.102 63.100 -0.005 0.000 0.726 32 P CB 0.127 31.829 31.700 0.003 0.000 0.664 33 C N -2.290 117.003 119.300 -0.013 0.000 3.087 33 C HA 0.144 4.604 4.460 0.000 0.000 0.370 33 C C -2.052 172.939 174.990 0.001 0.000 1.077 33 C CA -0.847 58.156 59.018 -0.026 0.000 1.355 33 C CB -1.230 26.484 27.740 -0.042 0.000 1.706 33 C HN 0.337 nan 8.230 nan 0.000 0.462 34 P HA -0.207 nan 4.420 nan 0.000 0.214 34 P C 1.067 178.394 177.300 0.045 0.000 1.099 34 P CA 2.044 65.180 63.100 0.059 0.000 0.976 34 P CB 0.145 31.923 31.700 0.130 0.000 0.774 35 E N -1.747 118.483 120.200 0.050 0.000 2.438 35 E HA 0.060 4.410 4.350 0.000 0.000 0.192 35 E C 0.411 177.018 176.600 0.011 0.000 1.110 35 E CA 0.223 56.645 56.400 0.036 0.000 0.893 35 E CB -0.677 29.051 29.700 0.047 0.000 0.990 35 E HN 0.191 nan 8.360 nan 0.000 0.490 36 C N -0.338 118.963 119.300 0.002 0.000 3.306 36 C HA 0.226 4.686 4.460 0.000 0.000 0.335 36 C C 1.244 176.229 174.990 -0.008 0.000 1.382 36 C CA -0.695 58.319 59.018 -0.007 0.000 1.254 36 C CB 1.055 28.784 27.740 -0.019 0.000 1.555 36 C HN 0.376 nan 8.230 nan 0.000 0.463 37 K N 2.768 123.163 120.400 -0.008 0.000 1.992 37 K HA 0.407 4.727 4.320 0.000 0.000 0.210 37 K C 1.054 177.647 176.600 -0.012 0.000 1.036 37 K CA 1.098 57.380 56.287 -0.007 0.000 0.946 37 K CB -0.943 31.553 32.500 -0.006 0.000 0.742 37 K HN 1.263 nan 8.250 nan 0.000 0.442 38 A N 1.905 124.716 122.820 -0.015 0.000 2.627 38 A HA -0.095 4.225 4.320 0.000 0.000 0.227 38 A C 0.214 177.786 177.584 -0.021 0.000 1.068 38 A CA 0.683 52.709 52.037 -0.018 0.000 0.825 38 A CB -0.364 18.623 19.000 -0.023 0.000 0.938 38 A HN 0.457 nan 8.150 nan 0.000 0.488 39 M N 1.706 121.295 119.600 -0.018 0.000 2.300 39 M HA 0.467 4.947 4.480 0.000 0.000 0.348 39 M C -0.252 176.034 176.300 -0.024 0.000 1.151 39 M CA -0.456 54.833 55.300 -0.018 0.000 1.046 39 M CB 1.687 34.281 32.600 -0.010 0.000 1.647 39 M HN 0.786 nan 8.290 nan 0.000 0.451 40 K N 2.310 122.693 120.400 -0.028 0.000 2.508 40 K HA 0.710 5.030 4.320 0.000 0.000 0.260 40 K C -3.026 173.562 176.600 -0.021 0.000 0.949 40 K CA -1.713 54.553 56.287 -0.034 0.000 0.834 40 K CB 0.591 33.053 32.500 -0.063 0.000 1.365 40 K HN 0.221 nan 8.250 nan 0.000 0.437 41 P HA 0.106 nan 4.420 nan 0.000 0.271 41 P C -2.265 175.057 177.300 0.036 0.000 1.216 41 P CA -0.974 62.135 63.100 0.015 0.000 0.771 41 P CB -0.003 31.706 31.700 0.015 0.000 0.864 42 P HA -0.123 nan 4.420 nan 0.000 0.267 42 P C 0.265 177.722 177.300 0.262 0.000 1.201 42 P CA 0.784 63.973 63.100 0.149 0.000 0.775 42 P CB -0.052 31.802 31.700 0.256 0.000 0.854 43 H N -2.548 116.542 119.070 0.034 0.000 2.936 43 H HA -0.107 4.449 4.556 0.000 0.000 0.276 43 H C 0.282 175.638 175.328 0.046 0.000 1.216 43 H CA 1.237 57.331 56.048 0.077 0.000 1.132 43 H CB -2.232 27.570 29.762 0.067 0.000 1.303 43 H HN 0.721 nan 8.280 nan 0.000 0.370 44 T N -3.302 111.261 114.554 0.016 0.000 2.864 44 T HA 0.551 4.901 4.350 0.000 0.000 0.299 44 T C 0.090 174.648 174.700 -0.237 0.000 1.166 44 T CA -0.772 61.304 62.100 -0.040 0.000 1.007 44 T CB 2.766 71.622 68.868 -0.019 0.000 1.219 44 T HN -0.005 nan 8.240 nan 0.000 0.506 45 V N 1.966 121.761 119.914 -0.199 0.000 2.415 45 V HA 0.162 4.282 4.120 0.000 0.000 0.267 45 V C 1.467 177.421 176.094 -0.234 0.000 1.042 45 V CA -0.768 61.352 62.300 -0.300 0.000 1.000 45 V CB -0.225 31.519 31.823 -0.132 0.000 1.015 45 V HN 1.234 nan 8.190 nan 0.000 0.478 46 C N 10.201 129.325 119.300 -0.294 0.000 2.155 46 C HA 0.022 4.482 4.460 0.000 0.000 0.396 46 C C -0.286 174.630 174.990 -0.123 0.000 1.545 46 C CA -0.844 58.064 59.018 -0.184 0.000 1.442 46 C CB -0.187 27.446 27.740 -0.178 0.000 2.553 46 C HN 0.830 nan 8.230 nan 0.000 0.598 47 P HA 0.072 nan 4.420 nan 0.000 0.285 47 P C -0.076 177.193 177.300 -0.050 0.000 1.521 47 P CA 1.094 64.158 63.100 -0.059 0.000 0.792 47 P CB -0.127 31.545 31.700 -0.046 0.000 1.613 48 E N -1.959 118.206 120.200 -0.059 0.000 2.534 48 E HA 0.072 4.422 4.350 0.000 0.000 0.179 48 E C 0.194 176.765 176.600 -0.049 0.000 0.916 48 E CA 0.067 56.440 56.400 -0.046 0.000 1.354 48 E CB -0.135 29.542 29.700 -0.038 0.000 1.321 48 E HN 0.360 nan 8.360 nan 0.000 0.663 49 C N -2.833 116.426 119.300 -0.069 0.000 3.727 49 C HA 0.572 5.032 4.460 0.000 0.000 0.391 49 C C 1.488 176.413 174.990 -0.109 0.000 2.615 49 C CA -0.689 58.288 59.018 -0.069 0.000 1.422 49 C CB -0.954 26.753 27.740 -0.053 0.000 2.171 49 C HN 0.533 nan 8.230 nan 0.000 0.500 50 G N 1.808 110.529 108.800 -0.131 0.000 2.672 50 G HA2 -0.249 3.711 3.960 0.000 0.000 0.356 50 G HA3 -0.249 3.711 3.960 0.000 0.000 0.356 50 G C -0.518 174.190 174.900 -0.320 0.000 1.312 50 G CA 1.549 46.538 45.100 -0.186 0.000 0.980 50 G HN 1.091 nan 8.290 nan 0.000 0.540 51 Y N 0.457 120.501 120.300 -0.425 0.000 2.426 51 Y HA 0.483 5.033 4.550 -0.000 0.000 0.325 51 Y C -0.130 174.988 175.900 -1.303 0.000 0.989 51 Y CA -0.437 57.059 58.100 -1.008 0.000 1.284 51 Y CB 0.454 38.355 38.460 -0.933 0.000 1.104 51 Y HN 0.703 nan 8.280 nan 0.000 0.481 52 Y N 1.404 121.792 120.300 0.146 0.000 2.840 52 Y HA -0.089 4.461 4.550 0.000 0.000 0.198 52 Y C 0.706 176.644 175.900 0.064 0.000 1.541 52 Y CA -0.054 58.093 58.100 0.077 0.000 1.094 52 Y CB -1.800 36.697 38.460 0.062 0.000 1.653 52 Y HN 0.946 nan 8.280 nan 0.000 0.309 53 A N 1.146 123.990 122.820 0.040 0.000 1.977 53 A HA 0.145 4.465 4.320 0.000 0.000 0.256 53 A C 0.858 178.439 177.584 -0.004 0.000 1.365 53 A CA 0.759 52.817 52.037 0.035 0.000 0.721 53 A CB -1.477 17.569 19.000 0.077 0.000 1.192 53 A HN 2.154 nan 8.150 nan 0.000 0.289 54 G N -0.094 108.681 108.800 -0.042 0.000 2.990 54 G HA2 0.581 4.541 3.960 0.000 0.000 0.208 54 G HA3 0.581 4.541 3.960 0.000 0.000 0.208 54 G C 0.380 175.276 174.900 -0.007 0.000 1.334 54 G CA -0.086 44.995 45.100 -0.032 0.000 1.024 54 G HN 0.963 nan 8.290 nan 0.000 0.574 55 R N 0.395 120.897 120.500 0.003 0.000 2.609 55 R HA 0.187 4.527 4.340 0.000 0.000 0.326 55 R C 1.216 177.511 176.300 -0.009 0.000 1.090 55 R CA -0.611 55.490 56.100 0.002 0.000 1.072 55 R CB -0.722 29.585 30.300 0.012 0.000 1.330 55 R HN 0.522 nan 8.270 nan 0.000 0.572 56 K N -0.000 120.385 120.400 -0.024 0.000 2.443 56 K HA -0.093 4.227 4.320 0.000 0.000 0.268 56 K C 1.087 177.673 176.600 -0.023 0.000 0.971 56 K CA 0.988 57.255 56.287 -0.035 0.000 0.902 56 K CB -0.497 31.975 32.500 -0.047 0.000 0.950 56 K HN -0.090 nan 8.250 nan 0.000 0.525 57 V N -1.601 118.297 119.914 -0.026 0.000 2.265 57 V HA -0.120 4.000 4.120 0.000 0.000 0.247 57 V C 1.768 177.854 176.094 -0.013 0.000 1.024 57 V CA 3.399 65.687 62.300 -0.019 0.000 1.038 57 V CB -2.287 29.524 31.823 -0.020 0.000 0.675 57 V HN 1.232 nan 8.190 nan 0.000 0.485 58 L N 0.000 121.216 121.223 -0.012 0.000 2.949 58 L HA 0.000 4.340 4.340 0.000 0.000 0.249 58 L CA 0.000 nan 54.840 nan 0.000 0.813 58 L CB 0.000 nan 42.059 nan 0.000 0.961 58 L HN 0.000 nan 8.230 nan 0.000 0.502