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 1hkd_1_B DATA FIRST_RESID 1 DATA SEQUENCE VTSYTLSDVV SLKDVVPEWV RIGFSATTGA EYAAHEVLSW SFHSELSGT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.065 176.094 -0.048 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 1 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 2 T N 3.362 117.882 114.554 -0.055 0.000 2.815 2 T HA 0.641 4.989 4.350 -0.003 0.000 0.289 2 T C -0.224 174.356 174.700 -0.199 0.000 1.000 2 T CA -0.469 61.548 62.100 -0.137 0.000 0.958 2 T CB 1.673 70.492 68.868 -0.081 0.000 0.944 2 T HN 0.581 nan 8.240 nan 0.000 0.442 3 S N 2.128 117.635 115.700 -0.322 0.000 2.568 3 S HA 0.756 5.224 4.470 -0.003 0.000 0.302 3 S C -1.414 172.870 174.600 -0.526 0.000 1.082 3 S CA -0.755 57.287 58.200 -0.263 0.000 1.009 3 S CB 0.913 64.041 63.200 -0.118 0.000 1.069 3 S HN 0.613 nan 8.310 nan 0.000 0.500 4 Y N 0.698 121.004 120.300 0.011 0.000 2.421 4 Y HA 0.525 5.073 4.550 -0.003 0.000 0.339 4 Y C 0.431 176.340 175.900 0.015 0.000 0.996 4 Y CA -0.811 57.296 58.100 0.011 0.000 1.046 4 Y CB 2.035 40.502 38.460 0.011 0.000 1.226 4 Y HN 0.705 nan 8.280 nan 0.000 0.445 5 T N 1.126 115.764 114.554 0.140 0.000 2.907 5 T HA 0.832 5.180 4.350 -0.003 0.000 0.292 5 T C -1.604 173.146 174.700 0.083 0.000 1.043 5 T CA -0.779 61.376 62.100 0.091 0.000 1.003 5 T CB 2.081 70.980 68.868 0.051 0.000 1.084 5 T HN 0.502 nan 8.240 nan 0.000 0.483 6 L N 0.994 122.257 121.223 0.065 0.000 2.505 6 L HA 0.810 5.148 4.340 -0.003 0.000 0.259 6 L C -1.260 175.635 176.870 0.041 0.000 0.952 6 L CA -0.071 54.800 54.840 0.051 0.000 0.840 6 L CB 2.320 44.408 42.059 0.050 0.000 1.358 6 L HN 0.972 nan 8.230 nan 0.000 0.409 7 S N 2.511 118.231 115.700 0.033 0.000 2.564 7 S HA 0.860 5.328 4.470 -0.003 0.000 0.274 7 S C -1.855 172.759 174.600 0.023 0.000 1.124 7 S CA -0.644 57.573 58.200 0.028 0.000 0.869 7 S CB 2.169 65.384 63.200 0.025 0.000 1.105 7 S HN 0.754 nan 8.310 nan 0.000 0.472 8 D N 0.192 120.605 120.400 0.021 0.000 2.671 8 D HA 0.329 4.967 4.640 -0.003 0.000 0.273 8 D C -1.526 174.783 176.300 0.016 0.000 1.264 8 D CA -0.286 53.724 54.000 0.017 0.000 0.788 8 D CB 2.026 42.836 40.800 0.017 0.000 1.324 8 D HN 0.301 nan 8.370 nan 0.000 0.424 9 V N 1.312 121.234 119.914 0.013 0.000 2.407 9 V HA 0.506 4.624 4.120 -0.003 0.000 0.278 9 V C -0.051 176.049 176.094 0.011 0.000 1.037 9 V CA -0.464 61.843 62.300 0.011 0.000 0.900 9 V CB 1.377 33.205 31.823 0.008 0.000 0.983 9 V HN 0.328 nan 8.190 nan 0.000 0.459 10 V N 3.768 123.689 119.914 0.011 0.000 2.482 10 V HA 0.278 4.396 4.120 -0.003 0.000 0.295 10 V C 0.267 176.366 176.094 0.007 0.000 1.026 10 V CA -0.376 61.930 62.300 0.010 0.000 0.856 10 V CB 1.964 33.795 31.823 0.014 0.000 1.001 10 V HN 0.833 nan 8.190 nan 0.000 0.424 11 S N 5.176 120.879 115.700 0.005 0.000 3.517 11 S HA 0.268 4.736 4.470 -0.003 0.000 0.284 11 S C 1.401 176.002 174.600 0.001 0.000 1.260 11 S CA -0.380 57.821 58.200 0.002 0.000 0.975 11 S CB -0.404 62.796 63.200 0.001 0.000 1.540 11 S HN 0.649 nan 8.310 nan 0.000 0.506 12 L N 3.521 124.745 121.223 0.001 0.000 2.021 12 L HA -0.204 4.134 4.340 -0.003 0.000 0.215 12 L C 2.631 179.498 176.870 -0.006 0.000 1.074 12 L CA 1.698 56.538 54.840 -0.000 0.000 0.760 12 L CB -0.395 41.664 42.059 -0.001 0.000 0.889 12 L HN 0.579 nan 8.230 nan 0.000 0.433 13 K N -0.317 120.077 120.400 -0.011 0.000 2.211 13 K HA -0.199 4.119 4.320 -0.003 0.000 0.204 13 K C 1.296 177.891 176.600 -0.008 0.000 1.047 13 K CA 1.524 57.802 56.287 -0.016 0.000 0.935 13 K CB 0.068 32.557 32.500 -0.019 0.000 0.728 13 K HN 0.365 nan 8.250 nan 0.000 0.452 14 D N -0.507 119.891 120.400 -0.004 0.000 2.354 14 D HA -0.022 4.616 4.640 -0.003 0.000 0.209 14 D C 1.390 177.691 176.300 0.002 0.000 1.015 14 D CA 0.465 54.465 54.000 -0.000 0.000 0.867 14 D CB 0.770 41.571 40.800 0.000 0.000 0.933 14 D HN 0.064 nan 8.370 nan 0.000 0.520 15 V N 0.347 120.262 119.914 0.002 0.000 2.806 15 V HA 0.041 4.159 4.120 -0.003 0.000 0.239 15 V C 1.005 177.103 176.094 0.007 0.000 1.113 15 V CA 0.296 62.599 62.300 0.005 0.000 1.137 15 V CB 0.895 32.722 31.823 0.006 0.000 0.865 15 V HN -0.009 nan 8.190 nan 0.000 0.482 16 V N -1.554 118.363 119.914 0.006 0.000 2.975 16 V HA 0.680 4.798 4.120 -0.003 0.000 0.318 16 V C -2.614 173.487 176.094 0.011 0.000 1.077 16 V CA -2.291 60.015 62.300 0.010 0.000 1.000 16 V CB 0.744 32.572 31.823 0.010 0.000 1.066 16 V HN 0.202 nan 8.190 nan 0.000 0.452 17 P HA 0.232 nan 4.420 nan 0.000 0.273 17 P C 0.742 178.055 177.300 0.022 0.000 1.250 17 P CA -0.211 62.913 63.100 0.042 0.000 0.793 17 P CB 0.573 32.319 31.700 0.076 0.000 1.011 18 E N -0.173 120.036 120.200 0.016 0.000 2.118 18 E HA -0.150 4.199 4.350 -0.003 0.000 0.195 18 E C -0.514 175.943 176.600 -0.240 0.000 0.992 18 E CA 0.940 57.272 56.400 -0.113 0.000 0.804 18 E CB 0.039 29.686 29.700 -0.089 0.000 0.741 18 E HN 0.387 nan 8.360 nan 0.000 0.458 19 W N 0.406 121.703 121.300 -0.005 0.000 2.587 19 W HA 0.422 5.079 4.660 -0.003 0.000 0.324 19 W C -0.517 175.993 176.519 -0.015 0.000 1.040 19 W CA -0.902 56.438 57.345 -0.010 0.000 1.222 19 W CB 1.692 31.144 29.460 -0.012 0.000 1.381 19 W HN -0.144 nan 8.180 nan 0.000 0.483 20 V N 0.149 120.187 119.914 0.206 0.000 3.167 20 V HA 0.701 4.819 4.120 -0.003 0.000 0.310 20 V C -0.808 175.328 176.094 0.071 0.000 1.207 20 V CA -1.744 60.618 62.300 0.103 0.000 1.059 20 V CB 2.242 34.090 31.823 0.042 0.000 1.079 20 V HN 0.561 nan 8.190 nan 0.000 0.446 21 R N 0.905 121.416 120.500 0.018 0.000 2.670 21 R HA 0.764 5.102 4.340 -0.003 0.000 0.289 21 R C -0.969 175.294 176.300 -0.061 0.000 0.965 21 R CA -0.644 55.442 56.100 -0.022 0.000 0.899 21 R CB 2.152 32.446 30.300 -0.010 0.000 1.173 21 R HN 0.955 nan 8.270 nan 0.000 0.456 22 I N -1.497 119.004 120.570 -0.114 0.000 2.750 22 I HA 0.932 5.100 4.170 -0.003 0.000 0.308 22 I C 0.061 176.130 176.117 -0.081 0.000 1.016 22 I CA -0.629 60.591 61.300 -0.133 0.000 1.098 22 I CB 2.344 40.179 38.000 -0.275 0.000 1.279 22 I HN 0.677 nan 8.210 nan 0.000 0.454 23 G N 2.866 111.540 108.800 -0.210 0.000 2.428 23 G HA2 0.510 4.468 3.960 -0.003 0.000 0.304 23 G HA3 0.510 4.468 3.960 -0.003 0.000 0.304 23 G C -1.919 172.603 174.900 -0.629 0.000 1.303 23 G CA -0.851 44.019 45.100 -0.383 0.000 0.825 23 G HN 0.586 nan 8.290 nan 0.000 0.484 24 F N 0.617 120.427 119.950 -0.233 0.000 2.561 24 F HA 0.778 5.302 4.527 -0.005 0.000 0.321 24 F C 0.634 176.346 175.800 -0.146 0.000 1.065 24 F CA -0.543 57.318 58.000 -0.231 0.000 0.934 24 F CB 2.846 41.652 39.000 -0.322 0.000 1.215 24 F HN 0.651 nan 8.300 nan 0.000 0.471 25 S N 1.142 116.886 115.700 0.073 0.000 2.564 25 S HA 0.958 5.426 4.470 -0.003 0.000 0.274 25 S C -1.309 173.243 174.600 -0.080 0.000 1.124 25 S CA -0.736 57.459 58.200 -0.008 0.000 0.869 25 S CB 1.986 65.172 63.200 -0.023 0.000 1.105 25 S HN 1.190 nan 8.310 nan 0.000 0.472 26 A N 1.301 124.043 122.820 -0.130 0.000 2.547 26 A HA 0.928 5.246 4.320 -0.003 0.000 0.297 26 A C -0.298 177.162 177.584 -0.206 0.000 1.056 26 A CA -0.409 51.446 52.037 -0.303 0.000 0.688 26 A CB 1.320 20.047 19.000 -0.456 0.000 1.282 26 A HN 1.825 nan 8.150 nan 0.000 0.400 27 T N -1.362 113.059 114.554 -0.223 0.000 2.838 27 T HA 0.926 5.274 4.350 -0.003 0.000 0.292 27 T C -0.206 174.504 174.700 0.017 0.000 1.113 27 T CA -0.064 61.996 62.100 -0.067 0.000 1.008 27 T CB 1.611 70.454 68.868 -0.042 0.000 1.259 27 T HN 1.860 nan 8.240 nan 0.000 0.520 28 T N -2.476 112.119 114.554 0.069 0.000 2.864 28 T HA 0.864 5.212 4.350 -0.003 0.000 0.299 28 T C 0.279 175.028 174.700 0.082 0.000 1.166 28 T CA -0.232 61.942 62.100 0.123 0.000 1.007 28 T CB 1.613 70.591 68.868 0.185 0.000 1.219 28 T HN 1.182 nan 8.240 nan 0.000 0.506 29 G N -0.157 108.700 108.800 0.094 0.000 3.382 29 G HA2 0.592 4.550 3.960 -0.003 0.000 0.183 29 G HA3 0.592 4.550 3.960 -0.003 0.000 0.183 29 G C 1.180 176.130 174.900 0.084 0.000 1.246 29 G CA 0.029 45.168 45.100 0.065 0.000 0.828 29 G HN 1.061 nan 8.290 nan 0.000 0.728 30 A N -0.499 122.364 122.820 0.072 0.000 2.015 30 A HA 0.272 4.590 4.320 -0.003 0.000 0.219 30 A C 1.012 178.681 177.584 0.141 0.000 1.163 30 A CA 1.297 53.383 52.037 0.081 0.000 0.646 30 A CB -0.299 18.732 19.000 0.052 0.000 0.806 30 A HN 0.499 nan 8.150 nan 0.000 0.448 31 E N -2.151 118.130 120.200 0.135 0.000 2.281 31 E HA 0.588 4.936 4.350 -0.003 0.000 0.262 31 E C -1.118 175.601 176.600 0.199 0.000 0.933 31 E CA -0.763 55.713 56.400 0.127 0.000 0.809 31 E CB 1.530 31.230 29.700 -0.000 0.000 1.242 31 E HN 0.497 nan 8.360 nan 0.000 0.418 32 Y N -1.340 118.966 120.300 0.011 0.000 2.840 32 Y HA 0.875 5.423 4.550 -0.003 0.000 0.324 32 Y C -1.267 174.622 175.900 -0.018 0.000 1.378 32 Y CA -1.233 56.878 58.100 0.018 0.000 1.077 32 Y CB 0.916 39.383 38.460 0.012 0.000 1.361 32 Y HN 0.614 nan 8.280 nan 0.000 0.459 33 A N 0.284 123.175 122.820 0.118 0.000 2.569 33 A HA 0.753 5.071 4.320 -0.003 0.000 0.292 33 A C -1.771 175.716 177.584 -0.163 0.000 1.032 33 A CA -0.585 51.387 52.037 -0.107 0.000 0.669 33 A CB 0.191 19.019 19.000 -0.288 0.000 1.290 33 A HN 1.838 nan 8.150 nan 0.000 0.422 34 A N 1.300 123.999 122.820 -0.202 0.000 2.331 34 A HA 0.691 5.009 4.320 -0.003 0.000 0.283 34 A C -0.403 176.957 177.584 -0.372 0.000 1.142 34 A CA -0.258 51.681 52.037 -0.163 0.000 0.812 34 A CB 0.121 19.080 19.000 -0.069 0.000 1.074 34 A HN 0.763 nan 8.150 nan 0.000 0.497 35 H N 1.885 120.942 119.070 -0.021 0.000 2.589 35 H HA 0.440 4.994 4.556 -0.004 0.000 0.335 35 H C -0.896 174.385 175.328 -0.077 0.000 1.019 35 H CA -0.228 55.787 56.048 -0.054 0.000 1.213 35 H CB 1.425 31.153 29.762 -0.056 0.000 1.472 35 H HN 0.802 nan 8.280 nan 0.000 0.508 36 E N 1.654 121.846 120.200 -0.014 0.000 2.343 36 E HA 0.510 4.858 4.350 -0.003 0.000 0.270 36 E C -0.953 175.565 176.600 -0.137 0.000 0.895 36 E CA -0.990 55.371 56.400 -0.064 0.000 0.767 36 E CB 3.253 32.924 29.700 -0.048 0.000 1.248 36 E HN 0.143 nan 8.360 nan 0.000 0.440 37 V N 3.108 122.915 119.914 -0.177 0.000 2.540 37 V HA 0.218 4.336 4.120 -0.003 0.000 0.302 37 V C 0.457 176.485 176.094 -0.110 0.000 1.035 37 V CA -0.427 61.721 62.300 -0.253 0.000 0.873 37 V CB 1.431 32.949 31.823 -0.508 0.000 0.992 37 V HN 0.683 nan 8.190 nan 0.000 0.428 38 L N 2.768 123.951 121.223 -0.066 0.000 2.408 38 L HA 0.298 4.636 4.340 -0.003 0.000 0.215 38 L C 0.781 177.680 176.870 0.049 0.000 1.081 38 L CA 0.494 55.332 54.840 -0.003 0.000 0.840 38 L CB 0.448 42.507 42.059 -0.001 0.000 1.002 38 L HN 0.797 nan 8.230 nan 0.000 0.468 39 S N -2.282 113.465 115.700 0.078 0.000 2.565 39 S HA 0.565 5.033 4.470 -0.003 0.000 0.269 39 S C -2.114 172.672 174.600 0.310 0.000 1.153 39 S CA -0.692 57.609 58.200 0.168 0.000 0.835 39 S CB 2.484 65.763 63.200 0.131 0.000 1.122 39 S HN 0.149 nan 8.310 nan 0.000 0.462 40 W N 2.091 123.466 121.300 0.126 0.000 3.615 40 W HA 0.651 5.309 4.660 -0.004 0.000 0.319 40 W C -1.362 175.261 176.519 0.173 0.000 1.172 40 W CA -0.296 57.168 57.345 0.198 0.000 1.240 40 W CB 1.517 31.154 29.460 0.296 0.000 1.313 40 W HN 1.282 nan 8.180 nan 0.000 0.487 41 S N 4.705 120.591 115.700 0.310 0.000 2.568 41 S HA 0.904 5.372 4.470 -0.003 0.000 0.293 41 S C -1.601 173.055 174.600 0.093 0.000 1.089 41 S CA -0.582 57.662 58.200 0.074 0.000 0.945 41 S CB 2.716 65.980 63.200 0.107 0.000 1.077 41 S HN 0.658 nan 8.310 nan 0.000 0.485 42 F N 1.901 121.754 119.950 -0.163 0.000 2.628 42 F HA 0.587 5.113 4.527 -0.002 0.000 0.309 42 F C -1.294 174.502 175.800 -0.007 0.000 1.108 42 F CA -0.307 57.634 58.000 -0.098 0.000 0.971 42 F CB 1.869 40.705 39.000 -0.273 0.000 1.279 42 F HN 0.983 nan 8.300 nan 0.000 0.441 43 H N 3.522 122.011 119.070 -0.970 0.000 2.966 43 H HA 0.548 5.105 4.556 0.000 0.000 0.347 43 H C -1.932 172.898 175.328 -0.830 0.000 1.048 43 H CA -0.185 55.472 56.048 -0.653 0.000 1.295 43 H CB 1.999 31.577 29.762 -0.308 0.000 1.744 43 H HN 0.765 nan 8.280 nan 0.000 0.513 44 S N 3.644 118.713 115.700 -1.050 0.000 2.548 44 S HA 0.485 4.953 4.470 -0.003 0.000 0.286 44 S C -0.791 173.480 174.600 -0.548 0.000 1.098 44 S CA -0.944 56.894 58.200 -0.604 0.000 0.930 44 S CB 3.006 66.081 63.200 -0.208 0.000 1.070 44 S HN 0.732 nan 8.310 nan 0.000 0.480 45 E N 1.432 121.462 120.200 -0.284 0.000 2.260 45 E HA 0.500 4.848 4.350 -0.003 0.000 0.266 45 E C -2.012 174.529 176.600 -0.098 0.000 0.887 45 E CA -0.789 55.514 56.400 -0.163 0.000 0.777 45 E CB 1.407 31.084 29.700 -0.039 0.000 1.205 45 E HN 0.627 nan 8.360 nan 0.000 0.414 46 L N 3.853 125.020 121.223 -0.094 0.000 2.295 46 L HA 0.467 4.805 4.340 -0.003 0.000 0.281 46 L C -0.798 176.035 176.870 -0.062 0.000 1.018 46 L CA -0.039 54.749 54.840 -0.086 0.000 0.841 46 L CB 1.306 43.292 42.059 -0.121 0.000 1.218 46 L HN 0.417 nan 8.230 nan 0.000 0.424 47 S N 2.566 118.238 115.700 -0.046 0.000 2.655 47 S HA 0.800 5.268 4.470 -0.003 0.000 0.265 47 S C 0.883 175.464 174.600 -0.032 0.000 1.240 47 S CA 0.197 58.378 58.200 -0.032 0.000 0.986 47 S CB 1.364 64.551 63.200 -0.022 0.000 0.985 47 S HN 1.095 nan 8.310 nan 0.000 0.562 48 G N -0.773 108.013 108.800 -0.023 0.000 2.799 48 G HA2 0.265 4.223 3.960 -0.003 0.000 0.200 48 G HA3 0.265 4.223 3.960 -0.003 0.000 0.200 48 G C 0.195 175.086 174.900 -0.014 0.000 1.206 48 G CA 0.281 45.369 45.100 -0.020 0.000 0.827 48 G HN 1.412 nan 8.290 nan 0.000 0.511 49 T N 0.000 114.545 114.554 -0.015 0.000 3.816 49 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 49 T CA 0.000 nan 62.100 nan 0.000 1.349 49 T CB 0.000 nan 68.868 nan 0.000 0.612 49 T HN 0.000 nan 8.240 nan 0.000 0.658