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 1aoo_1_A DATA FIRST_RESID 1 DATA SEQUENCE QNEGHECQCQ CGSCKNNEQC QKSCSCPTGC NSDDKCPCGN 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 Q HA 0.000 4.312 4.340 -0.046 0.000 0.214 1 Q C 0.000 175.956 176.000 -0.074 0.000 1.003 1 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 1 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 2 N N 3.834 122.483 118.700 -0.085 0.000 2.807 2 N HA 0.025 4.702 4.740 -0.105 0.000 0.259 2 N C -0.623 174.727 175.510 -0.267 0.000 1.149 2 N CA 0.232 53.209 53.050 -0.121 0.000 1.042 2 N CB -0.083 38.361 38.487 -0.071 0.000 1.367 2 N HN 0.299 8.640 8.380 -0.065 0.000 0.516 3 E N 0.476 120.481 120.200 -0.324 0.000 2.995 3 E HA 0.254 3.945 4.350 -1.292 -0.116 0.203 3 E C -0.564 175.753 176.600 -0.473 0.000 0.980 3 E CA -0.864 55.153 56.400 -0.638 0.000 1.172 3 E CB 0.144 29.660 29.700 -0.306 0.000 1.088 3 E HN -0.127 8.108 8.360 -0.208 0.000 0.463 4 G N 1.067 109.689 108.800 -0.297 0.000 3.939 4 G HA2 0.002 3.933 3.960 -0.049 0.000 0.268 4 G HA3 0.002 3.929 3.960 -0.055 0.000 0.268 4 G C -1.341 173.581 174.900 0.036 0.000 1.172 4 G CA -0.079 44.970 45.100 -0.085 0.000 1.614 4 G HN 0.356 8.405 8.290 -0.287 0.069 0.639 5 H N -0.241 118.829 119.070 -0.000 0.000 3.038 5 H HA 0.235 4.791 4.556 -0.000 0.000 0.289 5 H C -2.001 173.327 175.328 -0.000 0.000 1.510 5 H CA -2.512 53.536 56.048 -0.000 0.000 1.227 5 H CB 0.487 30.249 29.762 -0.000 0.000 1.880 5 H HN -0.572 7.690 8.280 0.104 0.080 0.594 6 E N -0.958 119.217 120.200 -0.042 0.000 2.227 6 E HA 0.050 4.381 4.350 -0.032 0.000 0.282 6 E C -0.615 175.740 176.600 -0.409 0.000 1.015 6 E CA -0.741 55.580 56.400 -0.133 0.000 0.823 6 E CB 0.393 30.043 29.700 -0.084 0.000 1.081 6 E HN -0.019 8.321 8.360 -0.033 0.000 0.396 7 C N 6.438 125.577 119.300 -0.269 0.000 2.409 7 C HA -0.210 4.009 4.460 -0.402 0.000 0.399 7 C C 0.490 175.326 174.990 -0.256 0.000 1.505 7 C CA 1.034 59.884 59.018 -0.280 0.000 1.435 7 C CB -0.963 26.725 27.740 -0.086 0.000 2.462 7 C HN 0.137 8.299 8.230 -0.112 0.000 0.619 8 Q N 5.477 125.094 119.800 -0.305 0.000 2.201 8 Q HA 0.169 4.428 4.340 -0.135 0.000 0.236 8 Q C -0.775 175.173 176.000 -0.087 0.000 0.857 8 Q CA -1.324 54.379 55.803 -0.166 0.000 1.025 8 Q CB -0.799 27.839 28.738 -0.168 0.000 1.124 8 Q HN 0.553 8.562 8.270 -0.433 0.000 0.473 9 C N 0.085 119.344 119.300 -0.068 0.000 2.576 9 C HA -0.117 4.330 4.460 -0.021 0.000 0.401 9 C C 0.277 175.251 174.990 -0.027 0.000 1.314 9 C CA 0.869 59.869 59.018 -0.031 0.000 1.855 9 C CB -0.710 27.019 27.740 -0.018 0.000 2.537 9 C HN -0.276 7.826 8.230 -0.084 0.078 0.578 10 Q N 4.413 124.202 119.800 -0.019 0.000 2.282 10 Q HA -0.071 4.257 4.340 -0.019 0.000 0.205 10 Q C -0.066 175.927 176.000 -0.011 0.000 0.915 10 Q CA 0.539 56.333 55.803 -0.016 0.000 0.949 10 Q CB -0.159 28.571 28.738 -0.013 0.000 1.035 10 Q HN 0.537 8.798 8.270 -0.015 0.000 0.484 11 C N -2.261 117.033 119.300 -0.009 0.000 2.672 11 C HA 0.019 4.477 4.460 -0.004 0.000 0.317 11 C C 0.904 175.891 174.990 -0.006 0.000 2.142 11 C CA -0.464 58.550 59.018 -0.005 0.000 1.910 11 C CB 0.711 28.450 27.740 -0.003 0.000 1.919 11 C HN -0.115 7.996 8.230 -0.011 0.112 0.515 12 G N -2.522 106.276 108.800 -0.004 0.000 2.848 12 G HA2 0.213 4.170 3.960 -0.005 0.000 0.213 12 G HA3 0.213 4.171 3.960 -0.003 0.000 0.213 12 G C 0.758 175.657 174.900 -0.003 0.000 1.101 12 G CA 1.082 46.180 45.100 -0.004 0.000 0.778 12 G HN 0.089 8.378 8.290 -0.002 0.000 0.536 13 S N -0.072 115.627 115.700 -0.002 0.000 2.395 13 S HA -0.018 4.452 4.470 0.000 0.000 0.225 13 S C 1.264 175.864 174.600 -0.000 0.000 1.027 13 S CA 2.468 60.668 58.200 0.000 0.000 0.965 13 S CB -0.028 63.173 63.200 0.002 0.000 0.812 13 S HN -0.178 8.132 8.310 -0.001 0.000 0.482 14 C N -0.787 118.511 119.300 -0.002 0.000 2.602 14 C HA 0.186 4.645 4.460 -0.001 0.000 0.282 14 C C 1.469 176.453 174.990 -0.011 0.000 1.313 14 C CA 0.573 59.588 59.018 -0.005 0.000 1.699 14 C CB 0.044 27.780 27.740 -0.007 0.000 2.124 14 C HN -0.069 8.159 8.230 -0.003 0.000 0.509 15 K N -0.711 119.681 120.400 -0.014 0.000 2.259 15 K HA -0.389 3.981 4.320 -0.021 -0.063 0.206 15 K C 0.096 176.689 176.600 -0.011 0.000 1.044 15 K CA 2.597 58.874 56.287 -0.015 0.000 0.931 15 K CB -0.733 31.759 32.500 -0.014 0.000 0.726 15 K HN -0.074 8.168 8.250 -0.013 0.000 0.467 16 N N -3.236 115.459 118.700 -0.007 0.000 2.804 16 N HA -0.040 4.696 4.740 -0.006 0.000 0.233 16 N C -0.645 174.863 175.510 -0.003 0.000 1.020 16 N CA 0.132 53.179 53.050 -0.005 0.000 1.164 16 N CB 1.132 39.617 38.487 -0.004 0.000 1.571 16 N HN -0.588 7.743 8.380 -0.007 0.045 0.551 17 N N 2.434 121.133 118.700 -0.001 0.000 2.355 17 N HA -0.204 4.537 4.740 0.001 0.000 0.282 17 N C 0.547 176.058 175.510 0.001 0.000 1.374 17 N CA 0.870 53.920 53.050 0.001 0.000 0.929 17 N CB -0.353 38.135 38.487 0.002 0.000 1.278 17 N HN -0.430 7.949 8.380 -0.002 0.000 0.491 18 E N 3.202 123.403 120.200 0.001 0.000 2.494 18 E HA -0.113 4.238 4.350 0.002 0.000 0.193 18 E C -0.331 176.273 176.600 0.007 0.000 1.074 18 E CA 0.676 57.078 56.400 0.003 0.000 0.867 18 E CB -1.049 28.652 29.700 0.001 0.000 0.924 18 E HN 0.035 8.395 8.360 0.001 0.000 0.502 19 Q N -2.154 117.650 119.800 0.007 0.000 2.436 19 Q HA -0.036 4.309 4.340 0.009 0.000 0.209 19 Q C 0.750 176.758 176.000 0.013 0.000 0.965 19 Q CA 1.639 57.447 55.803 0.009 0.000 0.910 19 Q CB 0.709 29.452 28.738 0.007 0.000 0.980 19 Q HN -0.029 8.143 8.270 0.006 0.102 0.491 20 C N -5.321 113.988 119.300 0.015 0.000 3.657 20 C HA 0.310 4.785 4.460 0.025 0.000 0.291 20 C C 0.526 175.535 174.990 0.032 0.000 1.572 20 C CA -1.494 57.538 59.018 0.024 0.000 1.818 20 C CB 0.263 28.015 27.740 0.020 0.000 2.903 20 C HN -0.723 7.458 8.230 0.012 0.057 0.632 21 Q N 2.421 122.234 119.800 0.022 0.000 2.259 21 Q HA -0.109 4.238 4.340 0.011 0.000 0.228 21 Q C -0.362 175.658 176.000 0.034 0.000 0.909 21 Q CA 1.506 57.319 55.803 0.016 0.000 0.948 21 Q CB -0.990 27.748 28.738 -0.001 0.000 1.041 21 Q HN 0.220 8.367 8.270 0.016 0.133 0.445 22 K N -6.338 114.099 120.400 0.062 0.000 2.614 22 K HA 0.220 4.595 4.320 0.092 0.000 0.198 22 K C -1.115 175.541 176.600 0.095 0.000 1.338 22 K CA -0.472 55.862 56.287 0.078 0.000 1.066 22 K CB 0.442 32.968 32.500 0.044 0.000 1.119 22 K HN -0.119 8.058 8.250 0.060 0.109 0.609 23 S N -1.002 114.758 115.700 0.100 0.000 2.665 23 S HA 0.255 4.885 4.470 0.024 -0.146 0.226 23 S C -1.908 172.714 174.600 0.036 0.000 0.773 23 S CA -0.033 58.196 58.200 0.048 0.000 1.041 23 S CB 1.368 64.582 63.200 0.023 0.000 1.570 23 S HN -0.702 7.673 8.310 0.109 0.000 0.470 24 C N -0.402 118.966 119.300 0.113 0.000 2.329 24 C HA 0.478 4.993 4.460 0.035 -0.035 0.329 24 C C 0.961 175.936 174.990 -0.024 0.000 1.275 24 C CA -2.934 56.136 59.018 0.087 0.000 1.726 24 C CB 2.167 30.002 27.740 0.158 0.000 2.291 24 C HN -0.587 7.806 8.230 0.272 0.000 0.514 25 S N 1.096 116.759 115.700 -0.062 0.000 2.727 25 S HA -0.127 4.352 4.470 -0.306 -0.193 0.226 25 S C 0.240 174.843 174.600 0.005 0.000 0.963 25 S CA 0.426 58.549 58.200 -0.129 0.000 0.950 25 S CB -0.985 62.172 63.200 -0.071 0.000 0.779 25 S HN 0.351 8.645 8.310 -0.027 0.000 0.532 26 C N 4.662 124.068 119.300 0.177 0.000 2.519 26 C HA -0.061 4.462 4.460 0.104 0.000 0.402 26 C C -0.892 174.237 174.990 0.232 0.000 1.475 26 C CA -0.183 58.952 59.018 0.195 0.000 1.504 26 C CB -1.191 26.674 27.740 0.208 0.000 2.454 26 C HN -0.581 7.666 8.230 0.226 0.119 0.615 27 P HA -0.019 4.481 4.420 0.134 0.000 0.267 27 P C -0.313 177.044 177.300 0.093 0.000 1.328 27 P CA -0.515 62.649 63.100 0.107 0.000 0.990 27 P CB -0.357 31.375 31.700 0.053 0.000 1.168 28 T N 2.659 117.285 114.554 0.120 0.000 2.468 28 T HA -0.328 4.007 4.350 -0.025 0.000 0.209 28 T C 0.008 174.717 174.700 0.015 0.000 1.235 28 T CA 1.604 63.719 62.100 0.024 0.000 3.910 28 T CB -1.566 67.311 68.868 0.015 0.000 0.577 28 T HN 0.016 8.397 8.240 0.236 0.000 0.204 29 G N -0.005 108.804 108.800 0.014 0.000 3.462 29 G HA2 -0.127 3.834 3.960 0.003 0.000 0.168 29 G HA3 -0.127 3.830 3.960 0.015 0.011 0.168 29 G C -1.188 173.717 174.900 0.008 0.000 1.220 29 G CA -0.026 45.080 45.100 0.010 0.000 0.862 29 G HN -0.556 7.723 8.290 0.020 0.024 0.812 30 C N 3.042 122.349 119.300 0.012 0.000 2.409 30 C HA -0.235 4.234 4.460 0.014 0.000 0.399 30 C C -0.473 174.518 174.990 0.001 0.000 1.505 30 C CA 1.209 60.234 59.018 0.010 0.000 1.435 30 C CB -0.798 26.951 27.740 0.015 0.000 2.462 30 C HN -0.066 8.176 8.230 0.020 0.000 0.619 31 N N 6.406 125.107 118.700 0.002 0.000 2.232 31 N HA 0.153 4.891 4.740 -0.003 0.000 0.240 31 N C -1.235 174.276 175.510 0.001 0.000 1.307 31 N CA -0.073 52.976 53.050 -0.001 0.000 0.859 31 N CB 0.983 39.469 38.487 -0.001 0.000 1.260 31 N HN 0.436 8.819 8.380 0.005 0.000 0.501 32 S N 0.341 116.042 115.700 0.003 0.000 2.783 32 S HA 0.281 4.752 4.470 0.002 0.000 0.312 32 S C -0.847 173.755 174.600 0.003 0.000 1.125 32 S CA -0.795 57.407 58.200 0.003 0.000 0.954 32 S CB 1.181 64.384 63.200 0.004 0.000 1.203 32 S HN -0.335 7.978 8.310 0.004 0.000 0.546 33 D N -0.401 120.001 120.400 0.003 0.000 2.463 33 D HA 0.048 4.690 4.640 0.003 0.000 0.237 33 D C 0.134 176.437 176.300 0.004 0.000 1.013 33 D CA 1.441 55.443 54.000 0.003 0.000 0.910 33 D CB 0.735 41.536 40.800 0.002 0.000 1.080 33 D HN 0.149 8.521 8.370 0.003 0.000 0.498 34 D N -0.510 119.892 120.400 0.004 0.000 2.538 34 D HA 0.044 4.686 4.640 0.004 0.000 0.234 34 D C -0.458 175.845 176.300 0.006 0.000 1.191 34 D CA 1.477 55.479 54.000 0.004 0.000 0.828 34 D CB -0.042 40.761 40.800 0.004 0.000 0.981 34 D HN -0.038 8.334 8.370 0.004 0.000 0.490 35 K N -2.145 118.259 120.400 0.007 0.000 2.734 35 K HA 0.201 4.526 4.320 0.009 0.000 0.200 35 K C -1.479 175.128 176.600 0.012 0.000 1.120 35 K CA -0.234 56.058 56.287 0.009 0.000 1.067 35 K CB 0.318 32.823 32.500 0.009 0.000 0.771 35 K HN -0.263 7.860 8.250 0.007 0.131 0.481 36 C N 1.039 120.345 119.300 0.011 0.000 3.495 36 C HA 0.548 5.019 4.460 0.018 0.000 0.201 36 C C -1.356 173.641 174.990 0.012 0.000 1.408 36 C CA -2.616 56.410 59.018 0.014 0.000 1.367 36 C CB -1.195 26.552 27.740 0.011 0.000 1.845 36 C HN -0.335 7.833 8.230 0.009 0.067 0.500 37 P HA 0.108 4.533 4.420 0.009 0.000 0.236 37 P C -1.768 175.539 177.300 0.012 0.000 1.709 37 P CA -0.204 62.902 63.100 0.010 0.000 0.942 37 P CB -1.295 30.409 31.700 0.008 0.000 1.615 38 C N 0.566 119.875 119.300 0.016 0.000 2.463 38 C HA 0.044 4.517 4.460 0.020 0.000 0.380 38 C C 0.419 175.419 174.990 0.017 0.000 1.264 38 C CA -0.463 58.567 59.018 0.021 0.000 2.161 38 C CB 1.214 28.972 27.740 0.030 0.000 2.515 38 C HN -0.835 7.253 8.230 0.016 0.152 0.565 39 G N 4.257 113.067 108.800 0.016 0.000 3.815 39 G HA2 0.208 4.175 3.960 0.012 0.000 0.265 39 G HA3 0.208 4.174 3.960 0.010 0.000 0.265 39 G C -1.651 173.258 174.900 0.015 0.000 1.026 39 G CA -0.227 44.881 45.100 0.013 0.000 0.868 39 G HN 0.401 8.702 8.290 0.017 0.000 0.476 40 N N 0.000 118.712 118.700 0.021 0.000 1.763 40 N HA 0.000 4.753 4.740 0.021 0.000 0.220 40 N CA 0.000 53.064 53.050 0.023 0.000 0.885 40 N CB 0.000 38.496 38.487 0.014 0.000 1.341 40 N HN 0.000 8.394 8.380 0.024 0.000 0.667