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 1cov_1_4 DATA FIRST_RESID 2 DATA SEQUENCE GAQVSTQKTG XXXXXXXXXX XXXIHYTNIN YYKDAASNSA NRQDFTQDPS DATA SEQUENCE KFTEPVKDIM IKSLPALN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.884 174.900 -0.026 0.000 0.946 2 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 3 A N 0.783 123.592 122.820 -0.018 0.000 2.242 3 A HA 0.949 5.269 4.320 -0.000 0.000 0.304 3 A C 0.068 177.645 177.584 -0.012 0.000 1.100 3 A CA -0.613 51.415 52.037 -0.015 0.000 0.860 3 A CB 0.863 19.864 19.000 0.000 0.000 1.168 3 A HN 0.660 nan 8.150 nan 0.000 0.503 4 Q N -0.057 119.742 119.800 -0.002 0.000 2.269 4 Q HA 0.529 4.869 4.340 -0.000 0.000 0.263 4 Q C -1.638 174.355 176.000 -0.012 0.000 0.983 4 Q CA -0.669 55.129 55.803 -0.009 0.000 0.777 4 Q CB 1.816 30.547 28.738 -0.011 0.000 1.273 4 Q HN 0.306 nan 8.270 nan 0.000 0.440 5 V N 2.250 122.150 119.914 -0.024 0.000 2.385 5 V HA 0.475 4.595 4.120 -0.000 0.000 0.269 5 V C -0.213 175.834 176.094 -0.079 0.000 1.043 5 V CA -0.073 62.211 62.300 -0.027 0.000 0.906 5 V CB 0.938 32.765 31.823 0.007 0.000 0.995 5 V HN 0.864 nan 8.190 nan 0.000 0.467 6 S N 2.442 117.950 115.700 -0.320 0.000 2.715 6 S HA 0.686 5.156 4.470 -0.000 0.000 0.307 6 S C 0.062 174.350 174.600 -0.521 0.000 1.119 6 S CA -0.842 57.110 58.200 -0.414 0.000 0.937 6 S CB 1.969 64.853 63.200 -0.527 0.000 1.150 6 S HN 0.811 nan 8.310 nan 0.000 0.521 7 T N 0.176 114.486 114.554 -0.407 0.000 2.913 7 T HA 0.479 4.829 4.350 -0.000 0.000 0.287 7 T C -0.251 174.348 174.700 -0.168 0.000 1.008 7 T CA -0.748 61.151 62.100 -0.335 0.000 1.067 7 T CB 0.399 69.120 68.868 -0.245 0.000 0.996 7 T HN 0.515 nan 8.240 nan 0.000 0.513 8 Q N 0.350 120.127 119.800 -0.039 0.000 2.199 8 Q HA 0.394 4.734 4.340 -0.000 0.000 0.232 8 Q C -0.301 175.755 176.000 0.094 0.000 0.969 8 Q CA -1.043 54.842 55.803 0.136 0.000 0.925 8 Q CB 0.914 29.741 28.738 0.148 0.000 1.198 8 Q HN 0.549 nan 8.270 nan 0.000 0.494 9 K N 1.109 121.585 120.400 0.126 0.000 2.297 9 K HA 0.166 4.486 4.320 -0.000 0.000 0.286 9 K C -0.826 175.808 176.600 0.057 0.000 1.053 9 K CA 0.226 56.574 56.287 0.101 0.000 0.940 9 K CB 0.420 32.987 32.500 0.110 0.000 1.019 9 K HN 0.696 nan 8.250 nan 0.000 0.475 10 T N 0.172 114.746 114.554 0.034 0.000 2.645 10 T HA 0.813 5.163 4.350 -0.000 0.000 0.273 10 T C 0.241 174.943 174.700 0.002 0.000 0.960 10 T CA -0.748 61.363 62.100 0.017 0.000 1.051 10 T CB 1.226 70.102 68.868 0.012 0.000 1.366 10 T HN 0.472 nan 8.240 nan 0.000 0.536 26 H N 0.296 119.371 119.070 0.008 0.000 2.946 26 H HA 0.703 5.259 4.556 -0.000 0.000 0.365 26 H C -1.358 174.001 175.328 0.052 0.000 1.197 26 H CA -0.461 55.565 56.048 -0.036 0.000 1.131 26 H CB 2.032 31.765 29.762 -0.049 0.000 1.849 26 H HN 0.450 nan 8.280 nan 0.000 0.555 27 Y N -0.967 119.418 120.300 0.141 0.000 2.344 27 Y HA 0.461 5.011 4.550 -0.000 0.000 0.328 27 Y C -1.074 174.867 175.900 0.069 0.000 1.067 27 Y CA -1.329 56.821 58.100 0.083 0.000 1.247 27 Y CB -0.071 38.421 38.460 0.054 0.000 1.113 27 Y HN 0.548 nan 8.280 nan 0.000 0.465 28 T N 5.477 120.206 114.554 0.292 0.000 2.940 28 T HA 0.138 4.488 4.350 -0.000 0.000 0.309 28 T C -0.339 174.524 174.700 0.272 0.000 1.056 28 T CA 0.148 62.364 62.100 0.193 0.000 1.137 28 T CB 0.159 69.091 68.868 0.108 0.000 0.976 28 T HN 0.791 nan 8.240 nan 0.000 0.547 29 N N 2.355 121.167 118.700 0.186 0.000 2.287 29 N HA 0.449 5.188 4.740 -0.000 0.000 0.289 29 N C -1.600 173.915 175.510 0.008 0.000 1.066 29 N CA -0.505 52.626 53.050 0.134 0.000 0.841 29 N CB 1.564 40.188 38.487 0.228 0.000 1.599 29 N HN 0.472 nan 8.380 nan 0.000 0.476 30 I N 1.837 122.350 120.570 -0.095 0.000 2.647 30 I HA 0.345 4.515 4.170 -0.000 0.000 0.295 30 I C -0.600 175.187 176.117 -0.551 0.000 1.078 30 I CA -0.906 60.259 61.300 -0.226 0.000 1.048 30 I CB 2.252 40.152 38.000 -0.167 0.000 1.239 30 I HN 0.418 nan 8.210 nan 0.000 0.421 31 N N 3.952 122.358 118.700 -0.491 0.000 2.370 31 N HA 0.342 5.082 4.740 -0.000 0.000 0.303 31 N C -0.786 174.360 175.510 -0.607 0.000 1.103 31 N CA -0.468 52.223 53.050 -0.598 0.000 0.848 31 N CB 2.210 40.571 38.487 -0.210 0.000 1.235 31 N HN 0.509 nan 8.380 nan 0.000 0.496 32 Y N -0.553 119.636 120.300 -0.186 0.000 2.462 32 Y HA 0.255 4.805 4.550 -0.000 0.000 0.253 32 Y C -0.114 175.514 175.900 -0.453 0.000 1.095 32 Y CA -0.310 57.560 58.100 -0.383 0.000 1.283 32 Y CB 0.001 38.092 38.460 -0.614 0.000 1.138 32 Y HN 0.456 nan 8.280 nan 0.000 0.522 33 Y N 1.124 121.492 120.300 0.113 0.000 2.352 33 Y HA 0.313 4.863 4.550 -0.000 0.000 0.326 33 Y C 1.118 177.039 175.900 0.035 0.000 1.166 33 Y CA -1.546 56.600 58.100 0.076 0.000 1.182 33 Y CB 1.067 39.571 38.460 0.074 0.000 1.216 33 Y HN -0.130 nan 8.280 nan 0.000 0.474 34 K N 0.505 121.015 120.400 0.182 0.000 2.439 34 K HA -0.004 4.316 4.320 -0.000 0.000 0.197 34 K C -0.563 176.087 176.600 0.085 0.000 1.041 34 K CA 0.758 57.105 56.287 0.100 0.000 0.970 34 K CB 0.140 32.688 32.500 0.079 0.000 0.773 34 K HN 0.636 nan 8.250 nan 0.000 0.479 35 D N -0.071 120.392 120.400 0.105 0.000 2.278 35 D HA 0.191 4.831 4.640 -0.000 0.000 0.245 35 D C 0.295 176.629 176.300 0.058 0.000 1.052 35 D CA -0.138 53.900 54.000 0.063 0.000 0.834 35 D CB 1.967 42.793 40.800 0.043 0.000 1.194 35 D HN -0.021 nan 8.370 nan 0.000 0.481 36 A N 2.149 124.990 122.820 0.035 0.000 2.121 36 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 36 A C 1.875 179.471 177.584 0.019 0.000 1.154 36 A CA 1.538 53.592 52.037 0.028 0.000 0.679 36 A CB -0.106 18.904 19.000 0.017 0.000 0.795 36 A HN 0.606 nan 8.150 nan 0.000 0.458 37 A N -0.583 122.243 122.820 0.010 0.000 2.119 37 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 37 A C 2.077 179.647 177.584 -0.023 0.000 1.153 37 A CA 1.445 53.478 52.037 -0.007 0.000 0.692 37 A CB -0.426 18.566 19.000 -0.014 0.000 0.799 37 A HN 0.403 nan 8.150 nan 0.000 0.458 38 S N 0.887 116.575 115.700 -0.020 0.000 2.603 38 S HA 0.044 4.514 4.470 -0.000 0.000 0.220 38 S C 0.481 175.091 174.600 0.016 0.000 0.967 38 S CA -0.290 57.867 58.200 -0.073 0.000 0.920 38 S CB -0.264 62.866 63.200 -0.117 0.000 0.773 38 S HN 0.578 nan 8.310 nan 0.000 0.529 39 N N 2.287 121.010 118.700 0.039 0.000 2.445 39 N HA 0.251 4.991 4.740 -0.000 0.000 0.264 39 N C 0.145 175.674 175.510 0.031 0.000 1.227 39 N CA -0.093 52.987 53.050 0.051 0.000 0.963 39 N CB 0.588 39.096 38.487 0.035 0.000 1.188 39 N HN 0.201 nan 8.380 nan 0.000 0.491 40 S N -0.386 115.334 115.700 0.034 0.000 2.589 40 S HA 0.465 4.935 4.470 -0.000 0.000 0.265 40 S C 0.470 175.079 174.600 0.015 0.000 1.342 40 S CA -0.944 57.269 58.200 0.021 0.000 1.005 40 S CB 0.457 63.666 63.200 0.014 0.000 0.909 40 S HN 0.694 nan 8.310 nan 0.000 0.555 41 A N 1.228 124.055 122.820 0.011 0.000 2.386 41 A HA 0.327 4.647 4.320 -0.000 0.000 0.246 41 A C 0.240 177.833 177.584 0.015 0.000 1.089 41 A CA -0.583 51.461 52.037 0.012 0.000 0.790 41 A CB -0.247 18.761 19.000 0.013 0.000 1.042 41 A HN 0.776 nan 8.150 nan 0.000 0.497 42 N N 0.975 119.680 118.700 0.010 0.000 3.234 42 N HA 0.173 4.913 4.740 -0.000 0.000 0.272 42 N C 0.641 176.147 175.510 -0.007 0.000 1.254 42 N CA -0.223 52.825 53.050 -0.003 0.000 1.087 42 N CB 0.817 39.294 38.487 -0.016 0.000 1.356 42 N HN 0.541 nan 8.380 nan 0.000 0.511 43 R N 0.329 120.840 120.500 0.019 0.000 2.189 43 R HA -0.012 4.328 4.340 -0.000 0.000 0.218 43 R C 0.350 176.669 176.300 0.031 0.000 1.074 43 R CA 0.781 56.916 56.100 0.059 0.000 0.991 43 R CB 0.212 30.567 30.300 0.091 0.000 0.883 43 R HN 0.498 nan 8.270 nan 0.000 0.457 44 Q N 1.207 120.922 119.800 -0.143 0.000 2.296 44 Q HA 0.069 4.409 4.340 -0.000 0.000 0.273 44 Q C -0.828 174.604 176.000 -0.947 0.000 0.900 44 Q CA 0.004 55.467 55.803 -0.567 0.000 0.993 44 Q CB 0.215 28.793 28.738 -0.267 0.000 1.132 44 Q HN 0.085 nan 8.270 nan 0.000 0.439 45 D N -0.035 119.958 120.400 -0.678 0.000 2.493 45 D HA 0.139 4.779 4.640 -0.000 0.000 0.235 45 D C -0.452 175.674 176.300 -0.289 0.000 1.117 45 D CA -0.567 53.174 54.000 -0.432 0.000 0.930 45 D CB 0.148 40.849 40.800 -0.164 0.000 1.010 45 D HN -0.029 nan 8.370 nan 0.000 0.514 46 F N 1.277 121.235 119.950 0.014 0.000 2.663 46 F HA 0.227 4.754 4.527 -0.000 0.000 0.299 46 F C 1.100 176.909 175.800 0.016 0.000 1.143 46 F CA -0.554 57.455 58.000 0.014 0.000 1.387 46 F CB -0.941 38.065 39.000 0.011 0.000 1.019 46 F HN 0.104 nan 8.300 nan 0.000 0.523 47 T N 1.229 115.841 114.554 0.097 0.000 2.900 47 T HA 0.260 4.610 4.350 -0.000 0.000 0.307 47 T C -0.108 174.645 174.700 0.088 0.000 1.065 47 T CA 0.137 62.278 62.100 0.069 0.000 1.105 47 T CB 1.225 70.108 68.868 0.026 0.000 0.979 47 T HN 0.344 nan 8.240 nan 0.000 0.544 48 Q N 0.689 120.534 119.800 0.074 0.000 2.479 48 Q HA 0.377 4.717 4.340 -0.000 0.000 0.276 48 Q C -2.300 173.737 176.000 0.061 0.000 0.989 48 Q CA -0.577 55.275 55.803 0.081 0.000 0.864 48 Q CB 1.901 30.691 28.738 0.088 0.000 1.444 48 Q HN 0.583 nan 8.270 nan 0.000 0.388 49 D N 3.303 123.746 120.400 0.072 0.000 2.752 49 D HA 0.300 4.940 4.640 -0.000 0.000 0.242 49 D C -2.267 174.048 176.300 0.025 0.000 1.295 49 D CA -1.262 52.753 54.000 0.026 0.000 0.846 49 D CB 1.434 42.222 40.800 -0.020 0.000 1.454 49 D HN 0.293 nan 8.370 nan 0.000 0.535 50 P HA -0.057 nan 4.420 nan 0.000 0.220 50 P C 0.807 178.119 177.300 0.019 0.000 1.148 50 P CA 0.631 63.834 63.100 0.172 0.000 0.803 50 P CB 0.111 31.900 31.700 0.149 0.000 0.782 51 S N -1.068 114.599 115.700 -0.056 0.000 3.048 51 S HA 0.097 4.567 4.470 -0.000 0.000 0.254 51 S C 1.058 175.535 174.600 -0.204 0.000 1.084 51 S CA 0.121 58.268 58.200 -0.088 0.000 1.195 51 S CB -0.888 62.279 63.200 -0.055 0.000 0.870 51 S HN 0.197 nan 8.310 nan 0.000 0.483 52 K N -0.166 119.979 120.400 -0.425 0.000 2.244 52 K HA 0.258 4.578 4.320 -0.000 0.000 0.200 52 K C 0.698 176.974 176.600 -0.540 0.000 1.052 52 K CA 0.704 56.618 56.287 -0.621 0.000 0.980 52 K CB -0.031 31.804 32.500 -1.109 0.000 0.838 52 K HN 0.481 nan 8.250 nan 0.000 0.481 53 F N 1.250 121.203 119.950 0.005 0.000 2.343 53 F HA 0.049 4.576 4.527 -0.000 0.000 0.286 53 F C 1.332 177.135 175.800 0.004 0.000 1.057 53 F CA -0.188 57.815 58.000 0.004 0.000 1.365 53 F CB -0.811 38.192 39.000 0.005 0.000 1.114 53 F HN -0.223 nan 8.300 nan 0.000 0.545 54 T N 0.090 114.744 114.554 0.167 0.000 2.729 54 T HA 0.377 4.727 4.350 -0.000 0.000 0.296 54 T C -0.141 174.580 174.700 0.035 0.000 0.928 54 T CA -0.417 61.739 62.100 0.093 0.000 1.045 54 T CB 0.464 69.384 68.868 0.087 0.000 0.902 54 T HN 0.479 nan 8.240 nan 0.000 0.500 55 E N 1.364 121.579 120.200 0.025 0.000 2.386 55 E HA -0.090 4.260 4.350 -0.000 0.000 0.263 55 E C -2.133 174.458 176.600 -0.015 0.000 1.080 55 E CA 0.190 56.592 56.400 0.003 0.000 0.761 55 E CB -1.468 28.230 29.700 -0.003 0.000 1.311 55 E HN 0.716 nan 8.360 nan 0.000 0.396 56 P HA 0.054 nan 4.420 nan 0.000 0.253 56 P C 0.416 177.707 177.300 -0.015 0.000 1.459 56 P CA 0.119 63.203 63.100 -0.027 0.000 0.908 56 P CB -0.034 31.656 31.700 -0.016 0.000 1.470 57 V N -2.010 117.898 119.914 -0.009 0.000 2.811 57 V HA 0.181 4.301 4.120 -0.000 0.000 0.302 57 V C 1.781 177.869 176.094 -0.010 0.000 1.063 57 V CA -0.382 61.914 62.300 -0.006 0.000 1.088 57 V CB 1.175 32.997 31.823 -0.002 0.000 0.982 57 V HN -0.078 nan 8.190 nan 0.000 0.485 58 K N 1.173 121.569 120.400 -0.007 0.000 2.025 58 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 58 K C 0.396 176.992 176.600 -0.008 0.000 1.049 58 K CA 1.313 57.595 56.287 -0.008 0.000 0.933 58 K CB 0.113 32.610 32.500 -0.006 0.000 0.714 58 K HN 0.919 nan 8.250 nan 0.000 0.438 59 D N 1.082 121.479 120.400 -0.005 0.000 2.198 59 D HA 0.170 4.810 4.640 -0.000 0.000 0.245 59 D C -0.031 176.266 176.300 -0.005 0.000 1.079 59 D CA -0.281 53.716 54.000 -0.005 0.000 0.854 59 D CB 1.285 42.083 40.800 -0.003 0.000 1.148 59 D HN 0.124 nan 8.370 nan 0.000 0.456 60 I N 1.707 122.274 120.570 -0.005 0.000 2.775 60 I HA -0.070 4.100 4.170 -0.000 0.000 0.290 60 I C 0.767 176.882 176.117 -0.003 0.000 1.203 60 I CA 0.596 61.893 61.300 -0.005 0.000 1.433 60 I CB 0.280 38.277 38.000 -0.005 0.000 1.354 60 I HN 0.171 nan 8.210 nan 0.000 0.579 61 M N 7.335 126.934 119.600 -0.002 0.000 2.044 61 M HA 0.446 4.926 4.480 -0.000 0.000 0.333 61 M C -0.583 175.717 176.300 0.000 0.000 1.004 61 M CA -0.372 54.928 55.300 0.000 0.000 0.954 61 M CB 1.233 33.834 32.600 0.002 0.000 1.468 61 M HN 0.391 nan 8.290 nan 0.000 0.414 62 I N 3.174 123.744 120.570 0.000 0.000 2.395 62 I HA 0.090 4.260 4.170 -0.000 0.000 0.289 62 I C 1.366 177.484 176.117 0.002 0.000 1.023 62 I CA -0.155 61.145 61.300 0.001 0.000 1.350 62 I CB 1.212 39.212 38.000 0.000 0.000 1.409 62 I HN 0.779 nan 8.210 nan 0.000 0.507 63 K N 3.208 123.609 120.400 0.002 0.000 2.001 63 K HA -0.185 4.135 4.320 -0.000 0.000 0.214 63 K C 1.755 178.357 176.600 0.003 0.000 1.050 63 K CA 2.062 58.351 56.287 0.003 0.000 0.934 63 K CB 0.043 32.545 32.500 0.003 0.000 0.718 63 K HN 0.654 nan 8.250 nan 0.000 0.443 64 S N 0.542 116.243 115.700 0.002 0.000 2.507 64 S HA 0.029 4.499 4.470 -0.000 0.000 0.235 64 S C 0.667 175.267 174.600 0.002 0.000 0.988 64 S CA 0.397 58.598 58.200 0.002 0.000 0.944 64 S CB -0.109 63.092 63.200 0.001 0.000 0.762 64 S HN 0.177 nan 8.310 nan 0.000 0.526 65 L N 2.211 123.435 121.223 0.002 0.000 2.352 65 L HA 0.412 4.752 4.340 -0.000 0.000 0.269 65 L C -2.220 174.651 176.870 0.002 0.000 1.034 65 L CA -2.459 52.381 54.840 0.001 0.000 0.806 65 L CB 0.412 42.472 42.059 0.001 0.000 1.244 65 L HN -0.085 nan 8.230 nan 0.000 0.447 66 P HA 0.078 nan 4.420 nan 0.000 0.271 66 P C 0.110 177.411 177.300 0.002 0.000 1.226 66 P CA -0.186 62.915 63.100 0.002 0.000 0.765 66 P CB 1.421 33.122 31.700 0.001 0.000 0.835 67 A N 5.126 127.947 122.820 0.002 0.000 1.908 67 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 67 A C 1.182 178.767 177.584 0.002 0.000 1.181 67 A CA 1.164 53.202 52.037 0.003 0.000 0.627 67 A CB -0.710 18.292 19.000 0.003 0.000 0.818 67 A HN 0.584 nan 8.150 nan 0.000 0.445 68 L N 0.574 121.798 121.223 0.002 0.000 2.280 68 L HA 0.403 4.743 4.340 -0.000 0.000 0.287 68 L C -0.205 176.666 176.870 0.001 0.000 1.023 68 L CA -0.549 54.292 54.840 0.002 0.000 0.819 68 L CB 0.976 43.036 42.059 0.002 0.000 1.212 68 L HN 0.348 nan 8.230 nan 0.000 0.420 69 N N 0.000 118.701 118.700 0.001 0.000 0.000 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 69 N CA 0.000 53.051 53.050 0.001 0.000 0.000 69 N CB 0.000 38.487 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000