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 1aqs_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 4.347 4.340 0.012 0.000 0.214 1 Q C 0.000 176.011 176.000 0.019 0.000 1.003 1 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 2 N N 0.283 118.996 118.700 0.022 0.000 2.442 2 N HA 0.163 4.926 4.740 0.039 0.000 0.274 2 N C -1.169 174.368 175.510 0.045 0.000 1.002 2 N CA 0.750 53.820 53.050 0.033 0.000 0.910 2 N CB 0.804 39.305 38.487 0.023 0.000 1.244 2 N HN 0.014 8.405 8.380 0.018 0.000 0.492 3 E N 4.048 124.287 120.200 0.064 0.000 3.952 3 E HA 0.048 4.437 4.350 0.065 0.000 0.223 3 E C -1.109 175.559 176.600 0.114 0.000 1.295 3 E CA -0.048 56.393 56.400 0.068 0.000 1.670 3 E CB 1.932 31.652 29.700 0.034 0.000 1.588 3 E HN 0.422 8.823 8.360 0.069 0.000 0.664 4 G N -3.022 105.819 108.800 0.067 0.000 2.491 4 G HA2 0.303 4.190 3.960 -0.121 0.000 0.327 4 G HA3 0.303 4.337 3.960 -0.103 -0.136 0.327 4 G C -1.617 173.316 174.900 0.055 0.000 1.189 4 G CA -1.048 44.030 45.100 -0.038 0.000 0.956 4 G HN -0.028 8.288 8.290 0.043 0.000 0.491 5 H N -3.183 115.887 119.070 -0.000 0.000 5.092 5 H HA 0.291 4.847 4.556 -0.000 0.000 0.092 5 H C -0.480 174.848 175.328 -0.000 0.000 1.289 5 H CA -0.176 55.872 56.048 -0.000 0.000 0.630 5 H CB 0.927 30.689 29.762 -0.000 0.000 1.504 5 H HN 0.062 7.831 8.280 -0.852 0.000 0.118 6 E N 0.238 120.472 120.200 0.057 0.000 2.565 6 E HA 0.228 4.556 4.350 -0.038 0.000 0.343 6 E C -2.132 174.493 176.600 0.042 0.000 0.968 6 E CA -0.352 56.061 56.400 0.022 0.000 0.773 6 E CB 1.443 31.184 29.700 0.068 0.000 1.513 6 E HN -0.029 8.497 8.360 0.276 0.000 0.384 7 C N 7.705 126.977 119.300 -0.046 0.000 2.423 7 C HA 0.093 4.584 4.460 0.051 0.000 0.378 7 C C 0.507 175.502 174.990 0.008 0.000 1.068 7 C CA -0.340 58.674 59.018 -0.006 0.000 1.371 7 C CB -1.761 25.946 27.740 -0.055 0.000 1.856 7 C HN 0.633 8.797 8.230 -0.109 0.000 0.523 8 Q N 4.875 124.692 119.800 0.028 0.000 2.329 8 Q HA 0.082 4.428 4.340 0.010 0.000 0.208 8 Q C -0.084 175.926 176.000 0.016 0.000 0.934 8 Q CA -0.685 55.129 55.803 0.018 0.000 0.951 8 Q CB -0.931 27.821 28.738 0.023 0.000 1.017 8 Q HN -0.058 8.242 8.270 0.050 0.000 0.490 9 C N -0.132 119.178 119.300 0.018 0.000 2.538 9 C HA -0.091 4.584 4.460 0.019 -0.204 0.408 9 C C 0.384 175.380 174.990 0.009 0.000 1.421 9 C CA 0.648 59.676 59.018 0.016 0.000 1.642 9 C CB -0.652 27.098 27.740 0.016 0.000 2.553 9 C HN -0.632 7.469 8.230 0.020 0.141 0.604 10 Q N 3.323 123.128 119.800 0.009 0.000 2.172 10 Q HA 0.040 4.383 4.340 0.004 0.000 0.217 10 Q C -0.056 175.947 176.000 0.005 0.000 0.832 10 Q CA -0.593 55.214 55.803 0.006 0.000 1.010 10 Q CB 0.318 29.060 28.738 0.006 0.000 1.133 10 Q HN 0.479 8.755 8.270 0.011 0.000 0.489 11 C N -0.929 118.375 119.300 0.006 0.000 2.866 11 C HA -0.057 4.406 4.460 0.006 0.000 0.228 11 C C 1.442 176.434 174.990 0.004 0.000 2.076 11 C CA 0.686 59.707 59.018 0.006 0.000 1.689 11 C CB -0.537 27.207 27.740 0.007 0.000 1.894 11 C HN 0.085 8.241 8.230 0.008 0.079 0.584 12 G N -1.392 107.410 108.800 0.003 0.000 2.781 12 G HA2 0.164 4.125 3.960 0.002 0.000 0.208 12 G HA3 0.164 4.125 3.960 0.002 0.000 0.208 12 G C -0.340 174.561 174.900 0.001 0.000 1.099 12 G CA 1.108 46.209 45.100 0.002 0.000 0.776 12 G HN 0.055 8.348 8.290 0.004 0.000 0.532 13 S N -1.749 113.952 115.700 0.002 0.000 2.539 13 S HA 0.280 4.750 4.470 -0.000 0.000 0.221 13 S C 0.271 174.871 174.600 -0.000 0.000 0.987 13 S CA 0.264 58.464 58.200 0.001 0.000 0.929 13 S CB 0.363 63.564 63.200 0.002 0.000 0.832 13 S HN -0.234 8.077 8.310 0.003 0.000 0.492 14 C N -1.529 117.771 119.300 0.000 0.000 2.609 14 C HA 0.269 4.727 4.460 -0.004 0.000 0.305 14 C C 0.493 175.481 174.990 -0.003 0.000 1.319 14 C CA -0.552 58.465 59.018 -0.002 0.000 1.793 14 C CB 0.172 27.914 27.740 0.003 0.000 2.260 14 C HN 0.004 8.174 8.230 0.002 0.061 0.535 15 K N -1.277 119.122 120.400 -0.001 0.000 2.217 15 K HA -0.189 4.129 4.320 -0.002 0.000 0.202 15 K C 0.910 177.508 176.600 -0.003 0.000 1.051 15 K CA 2.420 58.706 56.287 -0.002 0.000 0.952 15 K CB -0.087 32.413 32.500 -0.000 0.000 0.736 15 K HN -0.025 8.225 8.250 0.000 0.000 0.453 16 N N -4.078 114.620 118.700 -0.003 0.000 2.392 16 N HA -0.032 4.706 4.740 -0.003 0.000 0.177 16 N C -0.985 174.522 175.510 -0.005 0.000 1.066 16 N CA 0.887 53.934 53.050 -0.003 0.000 0.895 16 N CB 0.477 38.962 38.487 -0.002 0.000 0.988 16 N HN -0.050 8.306 8.380 -0.002 0.023 0.457 17 N N -0.620 118.076 118.700 -0.006 0.000 2.609 17 N HA 0.171 4.906 4.740 -0.008 0.000 0.234 17 N C -0.303 175.199 175.510 -0.012 0.000 1.001 17 N CA -0.164 52.881 53.050 -0.009 0.000 0.926 17 N CB 0.163 38.645 38.487 -0.008 0.000 1.130 17 N HN -0.097 8.135 8.380 -0.006 0.144 0.510 18 E N 1.741 121.934 120.200 -0.012 0.000 2.476 18 E HA -0.035 4.305 4.350 -0.017 0.000 0.191 18 E C 0.267 176.855 176.600 -0.019 0.000 1.064 18 E CA 1.543 57.934 56.400 -0.015 0.000 0.866 18 E CB -0.111 29.582 29.700 -0.012 0.000 0.952 18 E HN 0.196 8.550 8.360 -0.010 0.000 0.492 19 Q N -1.705 118.083 119.800 -0.019 0.000 2.403 19 Q HA 0.025 4.352 4.340 -0.021 0.000 0.203 19 Q C -0.266 175.716 176.000 -0.030 0.000 0.932 19 Q CA 1.456 57.246 55.803 -0.021 0.000 0.945 19 Q CB 0.134 28.863 28.738 -0.016 0.000 1.045 19 Q HN 0.032 8.205 8.270 -0.016 0.087 0.511 20 C N -4.226 115.053 119.300 -0.035 0.000 3.657 20 C HA 0.457 4.881 4.460 -0.059 0.000 0.291 20 C C 0.865 175.812 174.990 -0.071 0.000 1.572 20 C CA -1.914 57.073 59.018 -0.052 0.000 1.818 20 C CB 0.765 28.483 27.740 -0.037 0.000 2.903 20 C HN -0.403 7.735 8.230 -0.030 0.074 0.632 21 Q N 0.611 120.378 119.800 -0.056 0.000 2.482 21 Q HA -0.164 4.142 4.340 -0.055 0.000 0.209 21 Q C 0.072 176.025 176.000 -0.078 0.000 0.961 21 Q CA 1.866 57.635 55.803 -0.056 0.000 0.945 21 Q CB -0.407 28.311 28.738 -0.033 0.000 1.012 21 Q HN -0.024 8.220 8.270 -0.043 0.000 0.515 22 K N -2.292 118.050 120.400 -0.097 0.000 2.517 22 K HA 0.296 4.557 4.320 -0.099 0.000 0.210 22 K C -1.019 175.486 176.600 -0.158 0.000 1.166 22 K CA -0.429 55.795 56.287 -0.104 0.000 1.030 22 K CB 0.883 33.347 32.500 -0.061 0.000 0.974 22 K HN -0.009 8.087 8.250 -0.090 0.099 0.585 23 S N -1.378 114.201 115.700 -0.202 0.000 2.665 23 S HA 0.096 4.393 4.470 -0.288 0.000 0.226 23 S C -1.577 172.884 174.600 -0.233 0.000 0.773 23 S CA -0.134 57.931 58.200 -0.224 0.000 1.041 23 S CB 0.403 63.542 63.200 -0.102 0.000 1.570 23 S HN -0.682 7.403 8.310 -0.176 0.120 0.470 24 C N -0.552 118.541 119.300 -0.345 0.000 2.553 24 C HA 0.132 4.546 4.460 -0.076 0.000 0.345 24 C C -0.337 174.649 174.990 -0.006 0.000 1.369 24 C CA -2.084 56.843 59.018 -0.152 0.000 2.447 24 C CB 2.585 30.258 27.740 -0.111 0.000 2.358 24 C HN -0.509 7.432 8.230 -0.483 0.000 0.676 25 S N 1.316 117.088 115.700 0.119 0.000 2.484 25 S HA 0.309 4.985 4.470 0.344 0.000 0.242 25 S C -0.779 173.925 174.600 0.174 0.000 1.158 25 S CA 0.212 58.536 58.200 0.206 0.000 1.162 25 S CB -1.369 61.887 63.200 0.094 0.000 0.850 25 S HN 0.231 8.582 8.310 0.067 0.000 0.477 26 C N 1.326 120.780 119.300 0.257 0.000 2.529 26 C HA 0.353 4.846 4.460 0.055 0.000 0.329 26 C C -2.025 172.964 174.990 -0.003 0.000 1.194 26 C CA -2.721 56.365 59.018 0.114 0.000 1.779 26 C CB 1.173 28.984 27.740 0.118 0.000 2.322 26 C HN -0.714 7.732 8.230 0.473 0.068 0.500 27 P HA 0.099 4.385 4.420 -0.224 0.000 0.307 27 P C -0.630 176.634 177.300 -0.060 0.000 1.306 27 P CA -0.743 62.288 63.100 -0.115 0.000 0.742 27 P CB 0.663 32.322 31.700 -0.070 0.000 1.349 28 T N -0.933 113.588 114.554 -0.054 0.000 3.467 28 T HA -0.016 4.336 4.350 0.003 0.000 0.232 28 T C -0.534 174.162 174.700 -0.006 0.000 0.876 28 T CA 0.169 62.259 62.100 -0.017 0.000 0.939 28 T CB -1.990 66.865 68.868 -0.021 0.000 1.165 28 T HN -0.006 8.193 8.240 -0.068 0.000 0.615 29 G N -0.639 108.160 108.800 -0.002 0.000 4.165 29 G HA2 0.050 4.011 3.960 0.002 0.000 0.287 29 G HA3 0.050 4.008 3.960 -0.003 0.000 0.287 29 G C -0.883 174.023 174.900 0.009 0.000 1.019 29 G CA 0.471 45.571 45.100 0.001 0.000 0.806 29 G HN -0.488 7.686 8.290 -0.002 0.114 0.447 30 C N 4.256 123.567 119.300 0.018 0.000 2.534 30 C HA 0.395 4.866 4.460 0.019 0.000 0.435 30 C C -1.184 173.819 174.990 0.023 0.000 1.329 30 C CA -2.276 56.757 59.018 0.025 0.000 1.675 30 C CB -2.876 24.890 27.740 0.042 0.000 2.384 30 C HN -0.214 8.029 8.230 0.022 0.000 0.605 31 N N -1.085 117.624 118.700 0.016 0.000 2.238 31 N HA 0.110 4.860 4.740 0.016 0.000 0.222 31 N C -0.797 174.719 175.510 0.010 0.000 1.133 31 N CA -0.469 52.590 53.050 0.014 0.000 0.854 31 N CB 0.517 39.011 38.487 0.012 0.000 1.041 31 N HN -0.282 8.027 8.380 0.013 0.078 0.510 32 S N -0.545 115.161 115.700 0.010 0.000 2.533 32 S HA 0.113 4.587 4.470 0.007 0.000 0.271 32 S C -1.978 172.627 174.600 0.008 0.000 1.143 32 S CA -1.278 56.926 58.200 0.008 0.000 0.891 32 S CB 1.649 64.853 63.200 0.006 0.000 1.105 32 S HN -0.664 7.577 8.310 0.012 0.076 0.468 33 D N 2.674 123.078 120.400 0.006 0.000 2.368 33 D HA -0.180 4.465 4.640 0.007 0.000 0.268 33 D C -0.960 175.343 176.300 0.006 0.000 1.298 33 D CA 0.852 54.855 54.000 0.006 0.000 0.938 33 D CB -0.582 40.221 40.800 0.005 0.000 1.101 33 D HN 0.135 8.509 8.370 0.006 0.000 0.509 34 D N 3.257 123.661 120.400 0.006 0.000 4.137 34 D HA 0.007 4.650 4.640 0.005 0.000 0.235 34 D C -0.103 176.200 176.300 0.006 0.000 1.592 34 D CA -0.396 53.607 54.000 0.005 0.000 1.092 34 D CB 0.533 41.336 40.800 0.005 0.000 1.405 34 D HN -0.335 8.039 8.370 0.008 0.000 0.611 35 K N -0.511 119.893 120.400 0.006 0.000 2.745 35 K HA 0.020 4.344 4.320 0.006 0.000 0.223 35 K C -0.776 175.829 176.600 0.009 0.000 1.057 35 K CA -0.827 55.464 56.287 0.006 0.000 1.217 35 K CB -0.136 32.367 32.500 0.005 0.000 0.993 35 K HN 0.075 8.328 8.250 0.005 0.000 0.478 36 C N 2.999 122.305 119.300 0.010 0.000 2.447 36 C HA -0.041 4.430 4.460 0.017 0.000 0.402 36 C C -0.735 174.264 174.990 0.016 0.000 1.473 36 C CA -2.205 56.822 59.018 0.015 0.000 1.402 36 C CB -1.272 26.477 27.740 0.014 0.000 2.435 36 C HN -0.003 8.123 8.230 0.009 0.110 0.626 37 P HA 0.133 4.561 4.420 0.015 0.000 0.212 37 P C -1.462 175.854 177.300 0.026 0.000 1.816 37 P CA -1.249 61.862 63.100 0.019 0.000 0.944 37 P CB -1.675 30.035 31.700 0.017 0.000 1.896 38 C N 0.008 119.323 119.300 0.025 0.000 2.894 38 C HA -0.091 4.394 4.460 0.041 0.000 0.266 38 C C 2.238 177.239 174.990 0.019 0.000 1.773 38 C CA -0.196 58.838 59.018 0.027 0.000 1.953 38 C CB 0.595 28.345 27.740 0.017 0.000 1.978 38 C HN -0.431 7.736 8.230 0.020 0.074 0.615 39 G N -0.253 108.554 108.800 0.011 0.000 2.587 39 G HA2 -0.281 3.685 3.960 0.011 0.000 0.217 39 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 39 G C -0.634 174.269 174.900 0.006 0.000 1.240 39 G CA 1.993 47.096 45.100 0.006 0.000 0.794 39 G HN 0.408 8.702 8.290 0.005 0.000 0.580 40 N N 0.000 118.702 118.700 0.003 0.000 1.763 40 N HA 0.000 4.743 4.740 0.004 0.000 0.220 40 N CA 0.000 53.052 53.050 0.003 0.000 0.885 40 N CB 0.000 38.488 38.487 0.001 0.000 1.341 40 N HN 0.000 8.380 8.380 0.001 0.000 0.667