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_6 DATA FIRST_RESID 5 DATA SEQUENCE VRIKLLLECT ECKRRNYATE KNKRNTPNKL ELRKYCPWCR KHTVHREVK 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.091 176.094 -0.004 0.000 1.182 5 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 5 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 6 R N -0.641 119.857 120.500 -0.004 0.000 2.052 6 R HA 0.459 4.799 4.340 -0.000 0.000 0.224 6 R C 2.424 178.722 176.300 -0.003 0.000 1.149 6 R CA 3.122 59.220 56.100 -0.004 0.000 0.962 6 R CB -1.413 28.885 30.300 -0.003 0.000 0.856 6 R HN 2.530 nan 8.270 nan 0.000 0.433 7 I N 1.243 121.812 120.570 -0.002 0.000 2.567 7 I HA 0.102 4.272 4.170 -0.000 0.000 0.257 7 I C 2.617 178.732 176.117 -0.002 0.000 1.184 7 I CA 2.653 63.952 61.300 -0.002 0.000 1.451 7 I CB -1.879 36.120 38.000 -0.001 0.000 1.089 7 I HN 0.760 nan 8.210 nan 0.000 0.441 8 K N 0.219 120.617 120.400 -0.003 0.000 2.015 8 K HA 0.616 4.936 4.320 -0.000 0.000 0.215 8 K C 1.209 177.806 176.600 -0.004 0.000 1.027 8 K CA 1.104 57.389 56.287 -0.003 0.000 0.960 8 K CB -0.862 31.636 32.500 -0.004 0.000 0.798 8 K HN 2.141 nan 8.250 nan 0.000 0.447 9 L N -1.191 120.029 121.223 -0.005 0.000 0.588 9 L HA -0.108 4.232 4.340 -0.000 0.000 0.356 9 L C -1.156 175.709 176.870 -0.008 0.000 1.004 9 L CA -0.719 54.118 54.840 -0.006 0.000 1.223 9 L CB -0.982 41.074 42.059 -0.005 0.000 0.066 9 L HN 0.353 nan 8.230 nan 0.000 0.099 10 L N 4.404 125.621 121.223 -0.010 0.000 2.416 10 L HA 0.830 5.170 4.340 -0.000 0.000 0.262 10 L C 0.273 177.137 176.870 -0.010 0.000 1.093 10 L CA -0.604 54.229 54.840 -0.012 0.000 0.801 10 L CB 1.240 43.290 42.059 -0.016 0.000 1.191 10 L HN 0.685 nan 8.230 nan 0.000 0.459 11 L N 0.459 121.676 121.223 -0.010 0.000 2.921 11 L HA 0.288 4.628 4.340 -0.000 0.000 0.261 11 L C -0.749 176.126 176.870 0.007 0.000 0.984 11 L CA -0.291 54.549 54.840 -0.001 0.000 0.951 11 L CB 2.289 44.351 42.059 0.004 0.000 1.495 11 L HN 0.886 nan 8.230 nan 0.000 0.414 12 E N 0.924 121.149 120.200 0.042 0.000 2.447 12 E HA 0.683 5.033 4.350 -0.000 0.000 0.251 12 E C -1.190 175.490 176.600 0.134 0.000 0.910 12 E CA -0.552 55.906 56.400 0.095 0.000 0.841 12 E CB 2.315 32.118 29.700 0.171 0.000 1.403 12 E HN 0.550 nan 8.360 nan 0.000 0.400 13 C N 0.208 119.616 119.300 0.180 0.000 2.547 13 C HA 0.621 5.081 4.460 -0.000 0.000 0.313 13 C C -0.103 174.878 174.990 -0.014 0.000 1.191 13 C CA -0.640 58.446 59.018 0.113 0.000 1.474 13 C CB 1.167 28.944 27.740 0.062 0.000 2.081 13 C HN 0.697 nan 8.230 nan 0.000 0.476 14 T N 0.579 115.030 114.554 -0.171 0.000 2.779 14 T HA 0.221 4.571 4.350 -0.000 0.000 0.280 14 T C 0.775 175.164 174.700 -0.519 0.000 0.987 14 T CA -0.148 61.669 62.100 -0.472 0.000 0.966 14 T CB 0.791 69.503 68.868 -0.260 0.000 0.933 14 T HN 0.866 nan 8.240 nan 0.000 0.442 15 E N 2.422 122.235 120.200 -0.645 0.000 2.516 15 E HA -0.070 4.280 4.350 -0.000 0.000 0.206 15 E C -0.451 175.952 176.600 -0.328 0.000 1.107 15 E CA 0.152 56.173 56.400 -0.632 0.000 0.903 15 E CB -0.738 28.742 29.700 -0.367 0.000 0.838 15 E HN 0.887 nan 8.360 nan 0.000 0.574 16 C N 1.001 120.157 119.300 -0.241 0.000 3.547 16 C HA -0.109 4.351 4.460 -0.000 0.000 0.311 16 C C 0.717 175.651 174.990 -0.094 0.000 0.983 16 C CA 0.487 59.429 59.018 -0.128 0.000 2.524 16 C CB -1.681 26.002 27.740 -0.094 0.000 1.444 16 C HN 0.689 nan 8.230 nan 0.000 0.526 17 K N -0.398 119.956 120.400 -0.077 0.000 3.567 17 K HA -0.175 4.145 4.320 -0.000 0.000 0.263 17 K C 0.776 177.348 176.600 -0.048 0.000 0.932 17 K CA 2.044 58.302 56.287 -0.048 0.000 1.141 17 K CB -0.567 31.909 32.500 -0.041 0.000 1.255 17 K HN 0.900 nan 8.250 nan 0.000 0.577 18 R N 1.131 121.582 120.500 -0.083 0.000 3.307 18 R HA 0.446 4.786 4.340 -0.000 0.000 0.227 18 R C 1.365 177.607 176.300 -0.096 0.000 1.645 18 R CA -0.257 55.806 56.100 -0.063 0.000 1.015 18 R CB -0.188 30.078 30.300 -0.057 0.000 1.832 18 R HN 0.165 nan 8.270 nan 0.000 0.533 19 R N 1.044 121.531 120.500 -0.021 0.000 0.865 19 R HA -0.020 4.320 4.340 -0.000 0.000 0.047 19 R C 0.338 176.447 176.300 -0.318 0.000 0.427 19 R CA 0.152 56.276 56.100 0.040 0.000 2.156 19 R CB -1.111 29.380 30.300 0.319 0.000 0.472 19 R HN 0.769 nan 8.270 nan 0.000 0.800 20 N N -1.054 117.712 118.700 0.110 0.000 4.348 20 N HA -0.286 4.454 4.740 -0.000 0.000 0.336 20 N C -1.521 173.774 175.510 -0.358 0.000 1.127 20 N CA 1.353 54.509 53.050 0.176 0.000 3.058 20 N CB 0.068 38.836 38.487 0.469 0.000 0.363 20 N HN 0.424 nan 8.380 nan 0.000 0.907 21 Y N -1.152 119.289 120.300 0.235 0.000 2.670 21 Y HA 0.585 5.135 4.550 -0.000 0.000 0.334 21 Y C 0.515 176.524 175.900 0.182 0.000 1.185 21 Y CA -0.027 58.178 58.100 0.175 0.000 1.053 21 Y CB 1.174 39.679 38.460 0.075 0.000 1.298 21 Y HN 0.623 nan 8.280 nan 0.000 0.459 22 A N -0.360 122.553 122.820 0.155 0.000 1.988 22 A HA 0.379 4.699 4.320 -0.000 0.000 0.198 22 A C 0.523 178.095 177.584 -0.019 0.000 1.507 22 A CA 0.787 52.769 52.037 -0.092 0.000 0.901 22 A CB -0.553 17.920 19.000 -0.878 0.000 1.007 22 A HN 1.524 nan 8.150 nan 0.000 0.502 23 T N 0.388 114.940 114.554 -0.004 0.000 2.923 23 T HA -0.106 4.244 4.350 -0.000 0.000 0.463 23 T C -0.237 174.445 174.700 -0.030 0.000 0.780 23 T CA 1.018 63.118 62.100 -0.001 0.000 2.436 23 T CB -2.033 66.843 68.868 0.012 0.000 1.675 23 T HN 0.645 nan 8.240 nan 0.000 0.598 24 E N 2.748 122.921 120.200 -0.045 0.000 3.158 24 E HA 0.617 4.967 4.350 -0.000 0.000 0.260 24 E C 0.399 176.984 176.600 -0.024 0.000 0.630 24 E CA -0.944 55.431 56.400 -0.042 0.000 1.795 24 E CB 0.642 30.305 29.700 -0.062 0.000 1.938 24 E HN 0.899 nan 8.360 nan 0.000 0.442 25 K N 1.069 121.456 120.400 -0.021 0.000 2.695 25 K HA 0.286 4.606 4.320 -0.000 0.000 0.255 25 K C -0.484 176.109 176.600 -0.011 0.000 1.016 25 K CA -0.565 55.714 56.287 -0.013 0.000 0.928 25 K CB 1.389 33.883 32.500 -0.010 0.000 1.235 25 K HN 0.167 nan 8.250 nan 0.000 0.467 26 N N 2.162 120.857 118.700 -0.009 0.000 2.260 26 N HA 0.170 4.910 4.740 -0.000 0.000 0.270 26 N C -0.306 175.202 175.510 -0.004 0.000 1.281 26 N CA 0.188 53.234 53.050 -0.006 0.000 0.918 26 N CB 0.403 38.889 38.487 -0.003 0.000 1.028 26 N HN 0.681 nan 8.380 nan 0.000 0.482 27 K N 0.304 120.702 120.400 -0.002 0.000 2.850 27 K HA 0.169 4.489 4.320 -0.000 0.000 0.175 27 K C -0.131 176.468 176.600 -0.001 0.000 1.137 27 K CA -0.396 55.890 56.287 -0.002 0.000 1.125 27 K CB 0.455 32.954 32.500 -0.002 0.000 0.766 27 K HN 0.488 nan 8.250 nan 0.000 0.438 28 R N 1.031 121.531 120.500 -0.001 0.000 3.323 28 R HA -0.315 4.025 4.340 -0.000 0.000 0.650 28 R C 1.106 177.407 176.300 0.000 0.000 0.241 28 R CA 1.501 57.601 56.100 -0.000 0.000 1.995 28 R CB -0.873 29.426 30.300 -0.001 0.000 0.798 28 R HN 0.321 nan 8.270 nan 0.000 0.646 29 N N -0.679 118.021 118.700 0.000 0.000 1.290 29 N HA -0.322 4.418 4.740 -0.000 0.000 0.112 29 N C 1.022 176.533 175.510 0.001 0.000 0.231 29 N CA 2.804 55.855 53.050 0.001 0.000 1.045 29 N CB -1.775 36.713 38.487 0.000 0.000 0.833 29 N HN 0.826 nan 8.380 nan 0.000 1.213 30 T N 0.184 114.738 114.554 0.001 0.000 2.625 30 T HA 0.113 4.463 4.350 -0.000 0.000 0.357 30 T C -2.464 172.237 174.700 0.002 0.000 1.053 30 T CA -0.891 61.210 62.100 0.001 0.000 1.037 30 T CB -0.742 68.127 68.868 0.001 0.000 1.123 30 T HN 0.050 nan 8.240 nan 0.000 0.520 31 P HA 0.058 nan 4.420 nan 0.000 0.235 31 P C -0.511 176.791 177.300 0.002 0.000 1.068 31 P CA 0.903 64.004 63.100 0.003 0.000 0.934 31 P CB -0.430 31.272 31.700 0.003 0.000 0.863 32 N N 1.304 120.006 118.700 0.003 0.000 3.356 32 N HA 0.270 5.010 4.740 -0.000 0.000 0.263 32 N C -0.994 174.519 175.510 0.004 0.000 1.466 32 N CA -0.566 52.486 53.050 0.003 0.000 0.870 32 N CB 0.451 38.939 38.487 0.002 0.000 3.225 32 N HN -0.092 nan 8.380 nan 0.000 0.388 33 K N 1.664 122.066 120.400 0.004 0.000 4.007 33 K HA -0.172 4.148 4.320 -0.000 0.000 0.279 33 K C -0.930 175.673 176.600 0.006 0.000 0.919 33 K CA 0.616 56.905 56.287 0.005 0.000 0.800 33 K CB -1.759 30.744 32.500 0.004 0.000 1.572 33 K HN 0.563 nan 8.250 nan 0.000 0.443 34 L N -2.224 119.003 121.223 0.006 0.000 0.586 34 L HA -0.307 4.033 4.340 -0.000 0.000 0.356 34 L C 0.020 176.895 176.870 0.008 0.000 0.969 34 L CA 1.045 55.890 54.840 0.008 0.000 1.223 34 L CB -0.564 41.501 42.059 0.009 0.000 0.020 34 L HN 0.728 nan 8.230 nan 0.000 0.091 35 E N 0.465 120.671 120.200 0.010 0.000 3.097 35 E HA 0.626 4.976 4.350 -0.000 0.000 0.325 35 E C -1.536 175.073 176.600 0.015 0.000 1.093 35 E CA -0.780 55.626 56.400 0.010 0.000 0.893 35 E CB 0.659 30.363 29.700 0.006 0.000 1.209 35 E HN 0.879 nan 8.360 nan 0.000 0.462 36 L N 0.140 121.375 121.223 0.019 0.000 2.424 36 L HA 0.871 5.211 4.340 -0.000 0.000 0.258 36 L C -0.822 176.069 176.870 0.035 0.000 0.995 36 L CA -1.028 53.831 54.840 0.032 0.000 0.821 36 L CB 2.275 44.357 42.059 0.038 0.000 1.383 36 L HN 0.660 nan 8.230 nan 0.000 0.410 37 R N 0.822 121.350 120.500 0.048 0.000 2.810 37 R HA 0.473 4.813 4.340 -0.000 0.000 0.266 37 R C -1.531 174.815 176.300 0.076 0.000 1.061 37 R CA -1.114 55.013 56.100 0.045 0.000 0.943 37 R CB 2.247 32.556 30.300 0.016 0.000 1.237 37 R HN 0.665 nan 8.270 nan 0.000 0.459 38 K N 1.168 121.613 120.400 0.075 0.000 2.183 38 K HA 0.332 4.652 4.320 -0.000 0.000 0.274 38 K C -1.632 175.001 176.600 0.054 0.000 1.009 38 K CA -0.250 56.096 56.287 0.098 0.000 0.888 38 K CB 0.841 33.417 32.500 0.125 0.000 1.078 38 K HN 0.567 nan 8.250 nan 0.000 0.459 39 Y N 2.455 122.559 120.300 -0.326 0.000 2.592 39 Y HA 0.248 4.798 4.550 -0.000 0.000 0.334 39 Y C -1.475 173.995 175.900 -0.717 0.000 1.136 39 Y CA -1.205 56.543 58.100 -0.587 0.000 1.042 39 Y CB 1.075 39.116 38.460 -0.697 0.000 1.325 39 Y HN 0.729 nan 8.280 nan 0.000 0.457 40 C N 7.347 125.929 119.300 -1.197 0.000 2.482 40 C HA 0.640 5.100 4.460 -0.000 0.000 0.378 40 C C -2.551 172.142 174.990 -0.495 0.000 1.284 40 C CA -1.685 56.824 59.018 -0.848 0.000 1.826 40 C CB -0.432 26.867 27.740 -0.735 0.000 2.473 40 C HN 0.599 nan 8.230 nan 0.000 0.562 41 P HA 0.195 nan 4.420 nan 0.000 0.290 41 P C 0.891 178.218 177.300 0.044 0.000 1.276 41 P CA -0.438 62.705 63.100 0.071 0.000 0.808 41 P CB 0.370 32.101 31.700 0.053 0.000 0.966 42 W N 2.915 124.210 121.300 -0.008 0.000 2.279 42 W HA -0.210 4.450 4.660 -0.000 0.000 0.298 42 W C -0.731 175.785 176.519 -0.004 0.000 1.228 42 W CA 0.536 57.877 57.345 -0.006 0.000 1.230 42 W CB -2.135 27.338 29.460 0.021 0.000 1.138 42 W HN 0.122 nan 8.180 nan 0.000 0.532 43 C N 3.057 122.049 119.300 -0.513 0.000 2.329 43 C HA 0.705 5.165 4.460 -0.000 0.000 0.329 43 C C 0.936 175.759 174.990 -0.278 0.000 1.275 43 C CA -1.398 57.286 59.018 -0.557 0.000 1.726 43 C CB 1.141 28.328 27.740 -0.921 0.000 2.291 43 C HN 0.366 nan 8.230 nan 0.000 0.514 44 R N 1.287 121.677 120.500 -0.183 0.000 3.938 44 R HA -0.130 4.210 4.340 -0.000 0.000 0.421 44 R C -0.688 175.579 176.300 -0.056 0.000 0.241 44 R CA 0.905 56.944 56.100 -0.102 0.000 1.341 44 R CB -0.838 29.401 30.300 -0.102 0.000 1.049 44 R HN 0.862 nan 8.270 nan 0.000 0.540 45 K N 0.578 120.971 120.400 -0.013 0.000 2.556 45 K HA 0.357 4.677 4.320 -0.000 0.000 0.274 45 K C -0.996 175.674 176.600 0.116 0.000 0.966 45 K CA -0.890 55.429 56.287 0.053 0.000 0.865 45 K CB 0.975 33.526 32.500 0.086 0.000 1.444 45 K HN 0.707 nan 8.250 nan 0.000 0.433 46 H N -0.013 119.041 119.070 -0.026 0.000 2.616 46 H HA -0.163 4.392 4.556 -0.000 0.000 0.259 46 H C 0.387 175.743 175.328 0.048 0.000 0.729 46 H CA 1.964 58.014 56.048 0.003 0.000 1.272 46 H CB -0.313 29.441 29.762 -0.013 0.000 1.233 46 H HN 0.825 nan 8.280 nan 0.000 0.497 47 T N -1.183 113.477 114.554 0.177 0.000 2.648 47 T HA 0.569 4.919 4.350 -0.000 0.000 0.304 47 T C 0.693 175.542 174.700 0.248 0.000 1.312 47 T CA -0.425 61.781 62.100 0.178 0.000 1.023 47 T CB 0.672 69.615 68.868 0.126 0.000 1.612 47 T HN 0.214 nan 8.240 nan 0.000 0.487 48 V N 0.397 120.427 119.914 0.194 0.000 2.277 48 V HA 0.256 4.376 4.120 -0.000 0.000 0.203 48 V C 0.314 176.628 176.094 0.367 0.000 0.984 48 V CA 1.228 63.642 62.300 0.190 0.000 1.076 48 V CB -1.524 30.354 31.823 0.091 0.000 0.681 48 V HN 1.209 nan 8.190 nan 0.000 0.468 49 H N -0.778 118.299 119.070 0.013 0.000 6.311 49 H HA 0.077 4.633 4.556 -0.000 0.000 0.891 49 H C -0.502 174.814 175.328 -0.021 0.000 1.981 49 H CA -0.393 55.651 56.048 -0.007 0.000 1.396 49 H CB -0.215 29.547 29.762 0.001 0.000 4.712 49 H HN 0.408 nan 8.280 nan 0.000 0.693 50 R N 2.600 123.112 120.500 0.020 0.000 2.691 50 R HA 0.419 4.759 4.340 -0.000 0.000 0.259 50 R C 0.854 177.171 176.300 0.029 0.000 1.048 50 R CA -0.783 55.328 56.100 0.019 0.000 1.086 50 R CB 1.026 31.325 30.300 -0.001 0.000 1.166 50 R HN 0.659 nan 8.270 nan 0.000 0.526 51 E N 0.402 120.622 120.200 0.033 0.000 3.020 51 E HA 0.104 4.454 4.350 -0.000 0.000 0.417 51 E C -0.355 176.289 176.600 0.074 0.000 0.583 51 E CA 0.039 56.467 56.400 0.045 0.000 2.559 51 E CB -0.013 29.704 29.700 0.029 0.000 1.719 51 E HN 0.198 nan 8.360 nan 0.000 0.514 52 V N -0.134 119.814 119.914 0.057 0.000 3.301 52 V HA 0.086 4.206 4.120 -0.000 0.000 0.474 52 V C -0.417 175.712 176.094 0.057 0.000 0.682 52 V CA 0.847 63.184 62.300 0.063 0.000 2.015 52 V CB -2.142 29.739 31.823 0.098 0.000 2.470 52 V HN 0.832 nan 8.190 nan 0.000 0.499 53 K N 0.000 120.415 120.400 0.025 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 nan 56.287 nan 0.000 0.838 53 K CB 0.000 nan 32.500 nan 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543