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 1aqq_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 4.317 4.340 -0.039 0.000 0.214 1 Q C 0.000 175.958 176.000 -0.070 0.000 1.003 1 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 1 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 2 N N 1.520 120.170 118.700 -0.084 0.000 2.415 2 N HA -0.009 4.667 4.740 -0.107 0.000 0.246 2 N C -0.325 175.024 175.510 -0.268 0.000 1.078 2 N CA 0.027 53.002 53.050 -0.125 0.000 0.942 2 N CB 0.367 38.804 38.487 -0.082 0.000 1.140 2 N HN 0.107 8.449 8.380 -0.064 0.000 0.501 3 E N 3.967 123.974 120.200 -0.321 0.000 2.989 3 E HA 0.172 3.791 4.350 -1.334 -0.070 0.207 3 E C -0.222 176.106 176.600 -0.454 0.000 0.989 3 E CA -0.558 55.451 56.400 -0.651 0.000 1.186 3 E CB -0.300 29.208 29.700 -0.320 0.000 1.141 3 E HN 0.359 8.596 8.360 -0.205 0.000 0.454 4 G N 3.132 111.765 108.800 -0.278 0.000 3.581 4 G HA2 -0.067 3.867 3.960 -0.044 0.000 0.255 4 G HA3 -0.067 3.861 3.960 -0.053 0.000 0.255 4 G C -1.385 173.537 174.900 0.037 0.000 1.121 4 G CA 0.151 45.205 45.100 -0.078 0.000 1.739 4 G HN 0.462 8.518 8.290 -0.274 0.069 0.646 5 H N -0.134 118.936 119.070 -0.000 0.000 2.960 5 H HA 0.229 4.785 4.556 -0.000 0.000 0.303 5 H C -1.668 173.660 175.328 -0.000 0.000 1.412 5 H CA -2.516 53.532 56.048 -0.000 0.000 1.227 5 H CB 0.862 30.624 29.762 -0.000 0.000 1.912 5 H HN -0.431 7.774 8.280 0.047 0.103 0.583 6 E N -0.833 119.361 120.200 -0.010 0.000 2.200 6 E HA -0.024 4.321 4.350 -0.008 0.000 0.283 6 E C -0.873 175.502 176.600 -0.376 0.000 1.015 6 E CA -1.647 54.691 56.400 -0.104 0.000 0.819 6 E CB 0.225 29.884 29.700 -0.069 0.000 1.081 6 E HN -0.079 8.272 8.360 -0.015 0.000 0.397 7 C N 6.623 125.761 119.300 -0.269 0.000 2.409 7 C HA -0.229 3.919 4.460 -0.520 0.000 0.399 7 C C 0.182 175.016 174.990 -0.260 0.000 1.505 7 C CA 1.177 60.010 59.018 -0.309 0.000 1.435 7 C CB -1.205 26.485 27.740 -0.083 0.000 2.462 7 C HN 0.527 8.700 8.230 -0.096 0.000 0.619 8 Q N 5.488 125.101 119.800 -0.311 0.000 2.211 8 Q HA 0.138 4.401 4.340 -0.129 0.000 0.301 8 Q C -0.743 175.199 176.000 -0.096 0.000 0.884 8 Q CA -0.974 54.729 55.803 -0.167 0.000 1.115 8 Q CB -0.400 28.236 28.738 -0.170 0.000 1.217 8 Q HN 0.439 8.432 8.270 -0.461 0.000 0.451 9 C N -0.175 119.079 119.300 -0.076 0.000 2.644 9 C HA -0.127 4.477 4.460 -0.026 -0.159 0.417 9 C C 0.146 175.119 174.990 -0.028 0.000 1.304 9 C CA 0.777 59.774 59.018 -0.035 0.000 2.035 9 C CB 0.255 27.983 27.740 -0.020 0.000 2.673 9 C HN -0.240 7.868 8.230 -0.090 0.068 0.602 10 Q N 2.421 122.210 119.800 -0.018 0.000 2.253 10 Q HA 0.025 4.354 4.340 -0.018 0.000 0.210 10 Q C -0.580 175.413 176.000 -0.011 0.000 0.907 10 Q CA 0.356 56.150 55.803 -0.015 0.000 0.948 10 Q CB 0.235 28.966 28.738 -0.011 0.000 1.033 10 Q HN 0.159 8.420 8.270 -0.014 0.000 0.471 11 C N -3.260 116.034 119.300 -0.010 0.000 2.596 11 C HA 0.210 4.667 4.460 -0.005 0.000 0.372 11 C C 1.424 176.410 174.990 -0.007 0.000 1.881 11 C CA -1.273 57.741 59.018 -0.006 0.000 1.902 11 C CB 1.799 29.537 27.740 -0.004 0.000 1.922 11 C HN -0.612 7.498 8.230 -0.012 0.112 0.495 12 G N -1.265 107.532 108.800 -0.005 0.000 2.850 12 G HA2 0.010 3.966 3.960 -0.006 0.000 0.211 12 G HA3 0.010 3.967 3.960 -0.004 0.000 0.211 12 G C 0.667 175.565 174.900 -0.004 0.000 1.124 12 G CA 0.388 45.485 45.100 -0.005 0.000 0.769 12 G HN 0.566 8.854 8.290 -0.003 0.000 0.535 13 S N -0.045 115.653 115.700 -0.002 0.000 2.406 13 S HA -0.130 4.340 4.470 0.000 0.000 0.228 13 S C 0.759 175.359 174.600 -0.001 0.000 1.020 13 S CA 2.062 60.261 58.200 -0.000 0.000 0.965 13 S CB 0.062 63.263 63.200 0.002 0.000 0.798 13 S HN -0.054 8.255 8.310 -0.002 0.000 0.488 14 C N -2.779 116.519 119.300 -0.004 0.000 2.519 14 C HA 0.210 4.668 4.460 -0.003 0.000 0.281 14 C C 1.820 176.802 174.990 -0.014 0.000 1.331 14 C CA -0.243 58.770 59.018 -0.008 0.000 1.725 14 C CB -0.064 27.667 27.740 -0.015 0.000 2.079 14 C HN -0.153 8.074 8.230 -0.005 0.000 0.496 15 K N -1.086 119.306 120.400 -0.015 0.000 2.074 15 K HA -0.349 3.959 4.320 -0.020 0.000 0.209 15 K C 0.802 177.395 176.600 -0.011 0.000 1.048 15 K CA 2.617 58.895 56.287 -0.015 0.000 0.926 15 K CB -0.613 31.880 32.500 -0.013 0.000 0.713 15 K HN -0.473 7.769 8.250 -0.013 0.000 0.444 16 N N -2.888 115.807 118.700 -0.007 0.000 2.765 16 N HA -0.010 4.727 4.740 -0.005 0.000 0.230 16 N C -0.735 174.774 175.510 -0.003 0.000 1.022 16 N CA 0.506 53.553 53.050 -0.005 0.000 1.106 16 N CB 2.282 40.767 38.487 -0.004 0.000 1.527 16 N HN -0.560 7.809 8.380 -0.007 0.008 0.507 17 N N 2.340 121.039 118.700 -0.001 0.000 2.355 17 N HA -0.215 4.526 4.740 0.001 0.000 0.282 17 N C 0.731 176.243 175.510 0.002 0.000 1.374 17 N CA 1.117 54.168 53.050 0.001 0.000 0.929 17 N CB 0.115 38.603 38.487 0.002 0.000 1.278 17 N HN -0.396 7.983 8.380 -0.002 0.000 0.491 18 E N 3.953 124.154 120.200 0.003 0.000 2.494 18 E HA -0.099 4.254 4.350 0.004 0.000 0.193 18 E C -0.025 176.580 176.600 0.009 0.000 1.074 18 E CA 1.410 57.812 56.400 0.005 0.000 0.867 18 E CB -0.780 28.922 29.700 0.004 0.000 0.924 18 E HN 0.157 8.519 8.360 0.002 0.000 0.502 19 Q N -2.022 117.783 119.800 0.008 0.000 2.378 19 Q HA -0.026 4.320 4.340 0.010 0.000 0.205 19 Q C 0.242 176.250 176.000 0.014 0.000 0.954 19 Q CA 2.358 58.167 55.803 0.010 0.000 0.901 19 Q CB 0.652 29.395 28.738 0.007 0.000 0.981 19 Q HN 0.127 8.298 8.270 0.006 0.103 0.483 20 C N -7.025 112.284 119.300 0.016 0.000 3.392 20 C HA 0.356 4.834 4.460 0.024 -0.003 0.301 20 C C -0.183 174.827 174.990 0.034 0.000 1.354 20 C CA -1.661 57.371 59.018 0.023 0.000 1.732 20 C CB 0.654 28.405 27.740 0.019 0.000 2.269 20 C HN -0.797 7.395 8.230 0.013 0.045 0.673 21 Q N 0.904 120.720 119.800 0.026 0.000 2.282 21 Q HA -0.089 4.269 4.340 0.031 0.000 0.205 21 Q C 0.295 176.324 176.000 0.047 0.000 0.915 21 Q CA 1.096 56.915 55.803 0.028 0.000 0.949 21 Q CB -0.727 28.014 28.738 0.005 0.000 1.035 21 Q HN 0.065 8.231 8.270 0.018 0.115 0.484 22 K N 0.875 121.305 120.400 0.050 0.000 2.054 22 K HA -0.145 4.201 4.320 0.044 0.000 0.207 22 K C 0.117 176.759 176.600 0.070 0.000 1.031 22 K CA 2.138 58.454 56.287 0.049 0.000 0.952 22 K CB 0.453 32.971 32.500 0.030 0.000 0.775 22 K HN -0.000 8.159 8.250 0.043 0.117 0.447 23 S N -2.876 112.858 115.700 0.058 0.000 2.474 23 S HA 0.281 4.908 4.470 0.036 -0.135 0.224 23 S C -1.245 173.366 174.600 0.019 0.000 1.209 23 S CA -1.483 56.736 58.200 0.032 0.000 1.212 23 S CB 0.542 63.744 63.200 0.003 0.000 1.137 23 S HN -0.243 8.095 8.310 0.047 0.000 0.446 24 C N 1.436 120.795 119.300 0.099 0.000 2.514 24 C HA 0.147 4.630 4.460 0.039 0.000 0.392 24 C C 0.706 175.695 174.990 -0.002 0.000 1.294 24 C CA -1.225 57.846 59.018 0.088 0.000 1.957 24 C CB 0.709 28.538 27.740 0.150 0.000 2.541 24 C HN -0.102 8.240 8.230 0.187 0.000 0.569 25 S N 3.679 119.347 115.700 -0.055 0.000 2.754 25 S HA -0.107 4.335 4.470 -0.341 -0.177 0.223 25 S C -0.456 174.143 174.600 -0.002 0.000 0.951 25 S CA 0.111 58.229 58.200 -0.137 0.000 0.954 25 S CB -0.728 62.423 63.200 -0.082 0.000 0.780 25 S HN 0.248 8.545 8.310 -0.022 0.000 0.509 26 C N 3.805 123.202 119.300 0.162 0.000 2.531 26 C HA -0.119 4.399 4.460 0.097 0.000 0.401 26 C C -1.276 173.843 174.990 0.214 0.000 1.473 26 C CA -0.399 58.728 59.018 0.180 0.000 1.472 26 C CB -0.985 26.873 27.740 0.197 0.000 2.429 26 C HN -0.631 7.606 8.230 0.205 0.115 0.620 27 P HA -0.039 4.452 4.420 0.118 0.000 0.267 27 P C -0.333 177.022 177.300 0.092 0.000 1.328 27 P CA -0.361 62.798 63.100 0.098 0.000 0.990 27 P CB -0.287 31.442 31.700 0.048 0.000 1.168 28 T N 1.987 116.616 114.554 0.125 0.000 2.468 28 T HA -0.326 4.021 4.350 -0.003 0.000 0.209 28 T C 0.144 174.857 174.700 0.022 0.000 1.235 28 T CA 1.580 63.704 62.100 0.039 0.000 3.910 28 T CB -1.208 67.679 68.868 0.032 0.000 0.577 28 T HN -0.081 8.299 8.240 0.234 0.000 0.204 29 G N 0.750 109.562 108.800 0.020 0.000 3.293 29 G HA2 -0.137 3.827 3.960 0.006 0.000 0.157 29 G HA3 -0.137 3.823 3.960 0.017 0.010 0.157 29 G C -1.349 173.557 174.900 0.010 0.000 1.298 29 G CA -0.353 44.754 45.100 0.013 0.000 0.831 29 G HN -0.145 8.139 8.290 0.026 0.021 0.902 30 C N 3.807 123.116 119.300 0.015 0.000 2.531 30 C HA -0.133 4.336 4.460 0.014 0.000 0.401 30 C C -0.730 174.262 174.990 0.003 0.000 1.473 30 C CA 0.935 59.960 59.018 0.013 0.000 1.472 30 C CB -1.123 26.630 27.740 0.020 0.000 2.429 30 C HN -0.287 7.957 8.230 0.025 0.000 0.620 31 N N 3.555 122.257 118.700 0.003 0.000 2.466 31 N HA 0.099 4.837 4.740 -0.003 0.000 0.272 31 N C -1.419 174.092 175.510 0.001 0.000 1.455 31 N CA -0.697 52.353 53.050 -0.001 0.000 0.875 31 N CB 0.146 38.632 38.487 -0.001 0.000 1.372 31 N HN 0.281 8.665 8.380 0.005 0.000 0.492 32 S N -0.676 115.025 115.700 0.002 0.000 2.595 32 S HA 0.191 4.662 4.470 0.001 0.000 0.281 32 S C -0.402 174.200 174.600 0.003 0.000 1.117 32 S CA -2.044 56.157 58.200 0.003 0.000 0.873 32 S CB 1.259 64.462 63.200 0.004 0.000 1.108 32 S HN -0.729 7.583 8.310 0.004 0.000 0.477 33 D N 2.111 122.513 120.400 0.002 0.000 2.183 33 D HA -0.022 4.620 4.640 0.003 0.000 0.205 33 D C 0.346 176.648 176.300 0.004 0.000 0.962 33 D CA 1.976 55.977 54.000 0.003 0.000 0.849 33 D CB 0.142 40.943 40.800 0.002 0.000 0.978 33 D HN 0.374 8.745 8.370 0.002 0.000 0.488 34 D N -0.867 119.535 120.400 0.004 0.000 2.434 34 D HA 0.089 4.731 4.640 0.004 0.000 0.232 34 D C -0.535 175.768 176.300 0.005 0.000 1.166 34 D CA 0.444 54.447 54.000 0.004 0.000 0.830 34 D CB -0.702 40.099 40.800 0.003 0.000 0.960 34 D HN -0.320 8.052 8.370 0.003 0.000 0.497 35 K N -0.800 119.604 120.400 0.006 0.000 2.734 35 K HA 0.174 4.499 4.320 0.007 0.000 0.200 35 K C -1.734 174.872 176.600 0.010 0.000 1.120 35 K CA -0.302 55.990 56.287 0.008 0.000 1.067 35 K CB 0.539 33.043 32.500 0.007 0.000 0.771 35 K HN -0.482 7.639 8.250 0.006 0.132 0.481 36 C N 0.909 120.215 119.300 0.010 0.000 3.445 36 C HA 0.604 5.073 4.460 0.017 0.000 0.213 36 C C -1.402 173.595 174.990 0.012 0.000 1.319 36 C CA -2.621 56.404 59.018 0.012 0.000 1.402 36 C CB -0.971 26.775 27.740 0.010 0.000 1.819 36 C HN -0.348 7.817 8.230 0.008 0.070 0.491 37 P HA 0.120 4.545 4.420 0.008 0.000 0.236 37 P C -1.740 175.567 177.300 0.012 0.000 1.709 37 P CA -0.470 62.636 63.100 0.010 0.000 0.942 37 P CB -1.763 29.942 31.700 0.008 0.000 1.615 38 C N 0.475 119.785 119.300 0.015 0.000 2.463 38 C HA 0.058 4.530 4.460 0.019 0.000 0.380 38 C C 0.278 175.278 174.990 0.015 0.000 1.264 38 C CA -0.265 58.765 59.018 0.019 0.000 2.161 38 C CB 1.236 28.993 27.740 0.028 0.000 2.515 38 C HN -0.695 7.401 8.230 0.015 0.143 0.565 39 G N 4.290 113.098 108.800 0.015 0.000 3.815 39 G HA2 0.190 4.157 3.960 0.011 0.000 0.265 39 G HA3 0.190 4.155 3.960 0.009 0.000 0.265 39 G C -1.514 173.394 174.900 0.013 0.000 1.026 39 G CA -0.290 44.817 45.100 0.012 0.000 0.868 39 G HN 0.318 8.618 8.290 0.016 0.000 0.476 40 N N 0.000 118.711 118.700 0.018 0.000 1.763 40 N HA 0.000 4.750 4.740 0.017 0.000 0.220 40 N CA 0.000 53.061 53.050 0.019 0.000 0.885 40 N CB 0.000 38.494 38.487 0.011 0.000 1.341 40 N HN 0.000 8.393 8.380 0.021 0.000 0.667