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 2qex_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 K N 1.460 121.858 120.400 -0.004 0.000 2.316 2 K HA 0.272 4.592 4.320 0.000 0.000 0.267 2 K C 0.132 176.730 176.600 -0.003 0.000 1.025 2 K CA -0.632 55.653 56.287 -0.004 0.000 0.896 2 K CB 1.942 34.440 32.500 -0.004 0.000 1.124 2 K HN 0.786 nan 8.250 nan 0.000 0.451 3 K N 0.464 120.861 120.400 -0.005 0.000 2.205 3 K HA 0.254 4.574 4.320 0.000 0.000 0.279 3 K C 0.299 176.897 176.600 -0.003 0.000 1.027 3 K CA -0.476 55.809 56.287 -0.004 0.000 0.932 3 K CB 0.966 33.463 32.500 -0.005 0.000 1.032 3 K HN 0.478 nan 8.250 nan 0.000 0.466 4 S N 1.703 117.402 115.700 -0.002 0.000 2.655 4 S HA 0.073 4.543 4.470 0.000 0.000 0.265 4 S C 1.048 175.647 174.600 -0.001 0.000 1.240 4 S CA -0.574 57.626 58.200 -0.001 0.000 0.986 4 S CB 1.353 64.553 63.200 -0.000 0.000 0.985 4 S HN 0.871 nan 8.310 nan 0.000 0.562 5 K N 0.128 120.528 120.400 -0.001 0.000 2.057 5 K HA -0.092 4.228 4.320 0.000 0.000 0.207 5 K C 2.184 178.784 176.600 -0.000 0.000 1.049 5 K CA 1.284 57.571 56.287 -0.001 0.000 0.931 5 K CB -0.845 31.655 32.500 -0.001 0.000 0.714 5 K HN 0.726 nan 8.250 nan 0.000 0.440 6 A N 0.350 123.170 122.820 0.001 0.000 1.872 6 A HA -0.101 4.219 4.320 0.000 0.000 0.214 6 A C 2.175 179.760 177.584 0.002 0.000 1.187 6 A CA 1.985 54.023 52.037 0.002 0.000 0.614 6 A CB -0.994 18.008 19.000 0.002 0.000 0.826 6 A HN 0.387 nan 8.150 nan 0.000 0.442 7 T N -0.333 114.223 114.554 0.002 0.000 2.759 7 T HA -0.174 4.176 4.350 0.000 0.000 0.269 7 T C 1.959 176.660 174.700 0.001 0.000 1.042 7 T CA 1.854 63.955 62.100 0.002 0.000 1.140 7 T CB -0.181 68.688 68.868 0.002 0.000 0.864 7 T HN 0.581 nan 8.240 nan 0.000 0.455 8 K N 0.799 121.199 120.400 -0.000 0.000 2.097 8 K HA -0.054 4.266 4.320 0.000 0.000 0.205 8 K C 2.167 178.767 176.600 -0.001 0.000 1.050 8 K CA 1.091 57.377 56.287 -0.002 0.000 0.938 8 K CB 0.039 32.537 32.500 -0.004 0.000 0.718 8 K HN 0.249 nan 8.250 nan 0.000 0.442 9 K N -0.021 120.379 120.400 0.001 0.000 2.148 9 K HA -0.101 4.219 4.320 0.000 0.000 0.204 9 K C 2.200 178.802 176.600 0.004 0.000 1.050 9 K CA 1.128 57.416 56.287 0.002 0.000 0.942 9 K CB -0.010 32.492 32.500 0.003 0.000 0.724 9 K HN 0.112 nan 8.250 nan 0.000 0.446 10 R N 0.745 121.247 120.500 0.004 0.000 2.073 10 R HA 0.010 4.350 4.340 0.000 0.000 0.229 10 R C 2.347 178.652 176.300 0.007 0.000 1.120 10 R CA 0.938 57.041 56.100 0.006 0.000 0.967 10 R CB -0.326 29.979 30.300 0.007 0.000 0.862 10 R HN 0.120 nan 8.270 nan 0.000 0.436 11 L N 0.298 121.525 121.223 0.006 0.000 2.083 11 L HA -0.150 4.190 4.340 0.000 0.000 0.209 11 L C 2.695 179.568 176.870 0.005 0.000 1.083 11 L CA 1.169 56.013 54.840 0.006 0.000 0.752 11 L CB -0.638 41.422 42.059 0.002 0.000 0.899 11 L HN 0.251 nan 8.230 nan 0.000 0.433 12 A N 0.218 123.040 122.820 0.002 0.000 1.908 12 A HA -0.281 4.039 4.320 0.000 0.000 0.218 12 A C 2.423 180.010 177.584 0.005 0.000 1.181 12 A CA 2.177 54.215 52.037 0.002 0.000 0.627 12 A CB -0.467 18.533 19.000 0.001 0.000 0.818 12 A HN 0.357 nan 8.150 nan 0.000 0.445 13 K N -0.341 120.063 120.400 0.007 0.000 2.025 13 K HA -0.047 4.273 4.320 0.000 0.000 0.207 13 K C 1.932 178.539 176.600 0.011 0.000 1.049 13 K CA 1.327 57.620 56.287 0.009 0.000 0.933 13 K CB -0.343 32.162 32.500 0.009 0.000 0.714 13 K HN 0.459 nan 8.250 nan 0.000 0.438 14 L N 1.042 122.272 121.223 0.012 0.000 2.081 14 L HA -0.237 4.103 4.340 0.000 0.000 0.212 14 L C 2.286 179.167 176.870 0.018 0.000 1.080 14 L CA 1.736 56.586 54.840 0.017 0.000 0.754 14 L CB -0.566 41.505 42.059 0.020 0.000 0.893 14 L HN 0.373 nan 8.230 nan 0.000 0.433 15 D N -0.150 120.260 120.400 0.015 0.000 2.144 15 D HA -0.225 4.415 4.640 0.000 0.000 0.200 15 D C 1.978 178.286 176.300 0.014 0.000 0.978 15 D CA 1.195 55.205 54.000 0.016 0.000 0.833 15 D CB -0.058 40.747 40.800 0.008 0.000 0.961 15 D HN 0.222 nan 8.370 nan 0.000 0.470 16 N N -0.362 118.344 118.700 0.011 0.000 2.216 16 N HA -0.145 4.595 4.740 0.000 0.000 0.183 16 N C 1.562 177.076 175.510 0.007 0.000 1.017 16 N CA 0.626 53.682 53.050 0.009 0.000 0.861 16 N CB 0.027 38.519 38.487 0.009 0.000 0.986 16 N HN 0.332 nan 8.380 nan 0.000 0.428 17 Q N 0.179 119.984 119.800 0.008 0.000 2.364 17 Q HA -0.018 4.322 4.340 0.000 0.000 0.209 17 Q C 1.118 177.121 176.000 0.004 0.000 0.977 17 Q CA 0.647 56.453 55.803 0.005 0.000 0.885 17 Q CB -0.206 28.537 28.738 0.009 0.000 0.941 17 Q HN 0.472 nan 8.270 nan 0.000 0.464 18 N N 0.868 119.575 118.700 0.012 0.000 2.515 18 N HA -0.046 4.694 4.740 0.000 0.000 0.185 18 N C 0.415 175.931 175.510 0.010 0.000 1.109 18 N CA -0.041 53.020 53.050 0.019 0.000 0.903 18 N CB 0.295 38.803 38.487 0.034 0.000 0.969 18 N HN 0.170 nan 8.380 nan 0.000 0.450 19 S N 0.345 116.046 115.700 0.001 0.000 2.606 19 S HA 0.107 4.577 4.470 0.000 0.000 0.257 19 S C 0.347 174.931 174.600 -0.026 0.000 1.327 19 S CA -0.527 57.669 58.200 -0.007 0.000 0.984 19 S CB 1.596 64.791 63.200 -0.009 0.000 0.941 19 S HN 0.192 nan 8.310 nan 0.000 0.576 20 R N -0.485 119.994 120.500 -0.034 0.000 2.553 20 R HA 0.513 4.853 4.340 0.000 0.000 0.263 20 R C -1.037 175.207 176.300 -0.093 0.000 1.066 20 R CA -0.827 55.239 56.100 -0.057 0.000 1.135 20 R CB 0.694 30.966 30.300 -0.046 0.000 1.148 20 R HN 0.604 nan 8.270 nan 0.000 0.558 21 V N 4.875 124.716 119.914 -0.122 0.000 2.446 21 V HA 0.124 4.244 4.120 0.000 0.000 0.276 21 V C -1.721 174.251 176.094 -0.202 0.000 1.030 21 V CA -1.133 61.061 62.300 -0.178 0.000 1.033 21 V CB 0.373 32.086 31.823 -0.182 0.000 0.993 21 V HN 0.805 nan 8.190 nan 0.000 0.477 22 P HA 0.018 nan 4.420 nan 0.000 0.264 22 P C 0.793 177.903 177.300 -0.317 0.000 1.183 22 P CA 0.202 63.115 63.100 -0.312 0.000 0.763 22 P CB 0.899 32.295 31.700 -0.507 0.000 0.807 23 A N 5.057 127.801 122.820 -0.127 0.000 1.958 23 A HA -0.180 4.140 4.320 0.000 0.000 0.221 23 A C 1.974 179.563 177.584 0.009 0.000 1.178 23 A CA 1.720 53.733 52.037 -0.040 0.000 0.642 23 A CB -1.577 17.444 19.000 0.035 0.000 0.816 23 A HN 0.863 nan 8.150 nan 0.000 0.453 24 W N -0.418 120.880 121.300 -0.004 0.000 2.465 24 W HA 0.018 4.678 4.660 -0.000 0.000 0.268 24 W C 1.066 177.583 176.519 -0.003 0.000 1.242 24 W CA 1.137 58.480 57.345 -0.003 0.000 1.248 24 W CB -0.872 28.587 29.460 -0.002 0.000 1.118 24 W HN 0.118 nan 8.180 nan 0.000 0.587 25 V N 2.139 121.808 119.914 -0.408 0.000 2.591 25 V HA -0.278 3.842 4.120 0.000 0.000 0.249 25 V C 2.696 178.717 176.094 -0.122 0.000 1.053 25 V CA 1.556 63.629 62.300 -0.379 0.000 1.068 25 V CB -0.610 30.836 31.823 -0.629 0.000 0.689 25 V HN 0.027 nan 8.190 nan 0.000 0.462 26 M N -0.398 119.143 119.600 -0.099 0.000 2.117 26 M HA -0.112 4.368 4.480 0.000 0.000 0.262 26 M C 2.155 178.459 176.300 0.006 0.000 1.065 26 M CA 1.859 57.133 55.300 -0.044 0.000 1.114 26 M CB -1.103 31.473 32.600 -0.039 0.000 1.361 26 M HN 0.292 nan 8.290 nan 0.000 0.408 27 L N -0.451 120.799 121.223 0.046 0.000 2.044 27 L HA -0.150 4.190 4.340 0.000 0.000 0.205 27 L C 2.561 179.478 176.870 0.079 0.000 1.075 27 L CA 1.050 55.930 54.840 0.067 0.000 0.747 27 L CB -0.759 41.355 42.059 0.092 0.000 0.903 27 L HN 0.284 nan 8.230 nan 0.000 0.435 28 K N 0.166 120.642 120.400 0.126 0.000 2.281 28 K HA -0.168 4.152 4.320 0.000 0.000 0.203 28 K C 1.625 178.272 176.600 0.078 0.000 1.046 28 K CA 1.761 58.127 56.287 0.131 0.000 0.938 28 K CB 0.034 32.676 32.500 0.238 0.000 0.737 28 K HN 0.454 nan 8.250 nan 0.000 0.458 29 T N -2.575 112.007 114.554 0.048 0.000 3.054 29 T HA 0.073 4.423 4.350 0.000 0.000 0.255 29 T C -0.244 174.467 174.700 0.019 0.000 1.035 29 T CA -0.200 61.915 62.100 0.026 0.000 0.941 29 T CB 0.124 68.994 68.868 0.004 0.000 1.026 29 T HN 0.132 nan 8.240 nan 0.000 0.533 30 D N 2.457 122.871 120.400 0.023 0.000 2.737 30 D HA -0.153 4.487 4.640 0.000 0.000 0.238 30 D C 0.236 176.541 176.300 0.009 0.000 1.157 30 D CA 0.998 55.009 54.000 0.018 0.000 0.694 30 D CB -1.006 39.804 40.800 0.018 0.000 1.021 30 D HN 0.723 nan 8.370 nan 0.000 0.420 36 N N 2.307 120.815 118.700 -0.321 0.000 2.589 36 N HA 0.105 4.845 4.740 0.000 0.000 0.232 36 N C 0.170 175.544 175.510 -0.226 0.000 1.015 36 N CA -0.094 52.785 53.050 -0.284 0.000 0.931 36 N CB 0.539 38.942 38.487 -0.141 0.000 1.150 36 N HN 0.600 nan 8.380 nan 0.000 0.512 37 H N 1.408 120.467 119.070 -0.018 0.000 2.561 37 H HA 0.048 4.604 4.556 0.000 0.000 0.278 37 H C 0.531 175.854 175.328 -0.009 0.000 1.014 37 H CA 0.883 56.923 56.048 -0.014 0.000 1.211 37 H CB 0.633 30.386 29.762 -0.014 0.000 1.365 37 H HN 0.377 nan 8.280 nan 0.000 0.594 38 K N 0.981 121.414 120.400 0.055 0.000 2.440 38 K HA 0.140 4.460 4.320 0.000 0.000 0.206 38 K C -0.102 176.514 176.600 0.026 0.000 1.025 38 K CA -0.217 56.094 56.287 0.040 0.000 1.135 38 K CB 0.620 33.137 32.500 0.029 0.000 0.856 38 K HN 0.191 nan 8.250 nan 0.000 0.502 39 R N 2.097 122.609 120.500 0.020 0.000 2.404 39 R HA 0.063 4.403 4.340 0.000 0.000 0.315 39 R C 0.130 176.455 176.300 0.041 0.000 1.032 39 R CA 0.325 56.439 56.100 0.024 0.000 0.992 39 R CB 0.341 30.649 30.300 0.014 0.000 0.959 39 R HN 0.093 nan 8.270 nan 0.000 0.428 40 R N 2.028 122.560 120.500 0.055 0.000 2.711 40 R HA 0.240 4.580 4.340 0.000 0.000 0.284 40 R C -1.266 175.102 176.300 0.112 0.000 0.968 40 R CA -0.813 55.328 56.100 0.069 0.000 0.924 40 R CB 1.278 31.610 30.300 0.054 0.000 1.162 40 R HN 0.579 nan 8.270 nan 0.000 0.465 41 H N 3.583 122.641 119.070 -0.021 0.000 2.495 41 H HA 0.174 4.730 4.556 -0.000 0.000 0.348 41 H C 0.812 176.105 175.328 -0.057 0.000 1.113 41 H CA -0.689 55.316 56.048 -0.072 0.000 1.195 41 H CB 0.780 30.420 29.762 -0.203 0.000 1.521 41 H HN 0.723 nan 8.280 nan 0.000 0.509 42 W N 4.353 125.410 121.300 -0.405 0.000 2.338 42 W HA -0.158 4.502 4.660 0.000 0.000 0.304 42 W C 1.116 177.566 176.519 -0.114 0.000 1.212 42 W CA 1.033 58.235 57.345 -0.238 0.000 1.264 42 W CB -0.413 28.886 29.460 -0.268 0.000 1.142 42 W HN 0.545 nan 8.180 nan 0.000 0.512 43 R N 0.214 120.260 120.500 -0.756 0.000 2.055 43 R HA -0.000 4.340 4.340 0.000 0.000 0.221 43 R C 2.744 178.944 176.300 -0.167 0.000 1.154 43 R CA 0.536 56.323 56.100 -0.522 0.000 0.975 43 R CB -0.230 29.403 30.300 -1.112 0.000 0.869 43 R HN -0.201 nan 8.270 nan 0.000 0.437 44 R N 0.770 121.234 120.500 -0.060 0.000 2.096 44 R HA 0.037 4.377 4.340 0.000 0.000 0.235 44 R C 0.464 176.748 176.300 -0.027 0.000 1.127 44 R CA 0.843 56.903 56.100 -0.067 0.000 0.968 44 R CB -0.623 29.601 30.300 -0.127 0.000 0.861 44 R HN 0.286 nan 8.270 nan 0.000 0.440 45 N N 0.622 119.325 118.700 0.005 0.000 2.491 45 N HA 0.090 4.830 4.740 0.000 0.000 0.279 45 N C -1.002 174.521 175.510 0.022 0.000 1.236 45 N CA -0.312 52.747 53.050 0.016 0.000 0.982 45 N CB 0.862 39.369 38.487 0.034 0.000 1.194 45 N HN -0.119 nan 8.380 nan 0.000 0.582 46 D N -0.294 120.122 120.400 0.025 0.000 2.602 46 D HA 0.180 4.820 4.640 0.000 0.000 0.245 46 D C -0.478 175.840 176.300 0.029 0.000 1.325 46 D CA -0.420 53.598 54.000 0.029 0.000 0.952 46 D CB 0.790 41.602 40.800 0.021 0.000 1.317 46 D HN 0.486 nan 8.370 nan 0.000 0.577 47 T N 0.998 115.573 114.554 0.035 0.000 2.698 47 T HA 0.300 4.650 4.350 0.000 0.000 0.295 47 T C 0.590 175.304 174.700 0.023 0.000 1.007 47 T CA -0.503 61.615 62.100 0.029 0.000 0.980 47 T CB 0.740 69.627 68.868 0.032 0.000 1.036 47 T HN 0.150 nan 8.240 nan 0.000 0.526 48 D N 0.300 120.712 120.400 0.019 0.000 2.447 48 D HA 0.410 5.050 4.640 0.000 0.000 0.265 48 D C 0.517 176.826 176.300 0.015 0.000 1.250 48 D CA 0.007 54.016 54.000 0.016 0.000 1.046 48 D CB 0.069 40.877 40.800 0.013 0.000 1.095 48 D HN 0.875 nan 8.370 nan 0.000 0.555 49 E N 0.000 120.207 120.200 0.012 0.000 2.725 49 E HA 0.000 4.350 4.350 0.000 0.000 0.291 49 E CA 0.000 56.407 56.400 0.011 0.000 0.976 49 E CB 0.000 29.706 29.700 0.011 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440