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 1aqr_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 4.345 4.340 0.009 0.000 0.214 1 Q C 0.000 176.002 176.000 0.003 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 2 N N -0.211 118.492 118.700 0.004 0.000 2.273 2 N HA 0.033 4.770 4.740 -0.005 0.000 0.231 2 N C -0.928 174.582 175.510 0.000 0.000 1.134 2 N CA -0.003 53.047 53.050 -0.000 0.000 0.856 2 N CB 0.424 38.911 38.487 0.001 0.000 1.068 2 N HN -0.124 8.260 8.380 0.008 0.000 0.510 3 E N -0.942 119.261 120.200 0.005 0.000 2.343 3 E HA 0.293 4.645 4.350 0.002 0.000 0.278 3 E C -1.713 174.896 176.600 0.014 0.000 0.910 3 E CA -0.069 56.339 56.400 0.012 0.000 0.757 3 E CB 2.937 32.654 29.700 0.028 0.000 1.218 3 E HN -0.535 7.751 8.360 0.009 0.079 0.435 4 G N 1.928 110.720 108.800 -0.013 0.000 3.253 4 G HA2 0.333 4.288 3.960 -0.008 0.000 0.175 4 G HA3 0.333 4.106 3.960 -0.311 0.000 0.175 4 G C -1.935 172.956 174.900 -0.014 0.000 1.098 4 G CA 0.351 45.374 45.100 -0.128 0.000 0.790 4 G HN 0.252 8.534 8.290 -0.012 0.000 0.648 5 H N -1.490 117.580 119.070 -0.000 0.000 4.940 5 H HA 0.121 4.677 4.556 -0.000 0.000 0.098 5 H C -0.478 174.850 175.328 -0.000 0.000 1.282 5 H CA 0.417 56.465 56.048 -0.000 0.000 0.817 5 H CB 0.205 29.967 29.762 -0.000 0.000 1.352 5 H HN -0.014 7.787 8.280 -0.797 0.000 0.128 6 E N 0.122 120.375 120.200 0.089 0.000 2.565 6 E HA 0.273 4.613 4.350 -0.016 0.000 0.343 6 E C -1.954 174.685 176.600 0.065 0.000 0.968 6 E CA 0.260 56.687 56.400 0.045 0.000 0.773 6 E CB 1.297 31.043 29.700 0.078 0.000 1.513 6 E HN -0.021 8.528 8.360 0.315 0.000 0.384 7 C N 8.308 127.598 119.300 -0.016 0.000 2.365 7 C HA 0.225 4.722 4.460 0.062 0.000 0.412 7 C C 0.168 175.167 174.990 0.015 0.000 1.023 7 C CA -0.738 58.286 59.018 0.011 0.000 1.287 7 C CB -1.972 25.746 27.740 -0.036 0.000 1.675 7 C HN 0.699 8.886 8.230 -0.070 0.000 0.520 8 Q N 3.725 123.544 119.800 0.031 0.000 2.329 8 Q HA 0.128 4.475 4.340 0.012 0.000 0.208 8 Q C -0.659 175.352 176.000 0.019 0.000 0.934 8 Q CA -0.386 55.430 55.803 0.020 0.000 0.951 8 Q CB -0.797 27.955 28.738 0.024 0.000 1.017 8 Q HN -0.148 8.130 8.270 0.051 0.023 0.490 9 C N -0.960 118.353 119.300 0.022 0.000 2.538 9 C HA -0.187 4.285 4.460 0.021 0.000 0.408 9 C C 0.170 175.167 174.990 0.011 0.000 1.421 9 C CA 1.530 60.559 59.018 0.019 0.000 1.642 9 C CB -0.155 27.598 27.740 0.021 0.000 2.553 9 C HN -0.024 8.079 8.230 0.026 0.142 0.604 10 Q N 2.468 122.274 119.800 0.010 0.000 2.155 10 Q HA 0.081 4.425 4.340 0.006 0.000 0.220 10 Q C -0.091 175.913 176.000 0.006 0.000 0.819 10 Q CA -0.780 55.027 55.803 0.007 0.000 1.032 10 Q CB 0.281 29.023 28.738 0.007 0.000 1.151 10 Q HN 0.443 8.720 8.270 0.012 0.000 0.487 11 C N -2.321 116.984 119.300 0.008 0.000 2.991 11 C HA -0.130 4.586 4.460 0.007 -0.252 0.236 11 C C 2.329 177.322 174.990 0.005 0.000 1.586 11 C CA 0.543 59.565 59.018 0.007 0.000 1.691 11 C CB 0.508 28.253 27.740 0.009 0.000 1.945 11 C HN -0.442 7.715 8.230 0.010 0.079 0.611 12 G N -1.626 107.176 108.800 0.005 0.000 2.719 12 G HA2 -0.019 3.942 3.960 0.003 0.000 0.211 12 G HA3 -0.019 3.942 3.960 0.003 0.000 0.211 12 G C 0.286 175.187 174.900 0.003 0.000 1.140 12 G CA 1.507 46.609 45.100 0.003 0.000 0.790 12 G HN 0.386 8.680 8.290 0.005 0.000 0.529 13 S N -2.215 113.487 115.700 0.003 0.000 2.540 13 S HA 0.213 4.684 4.470 0.001 0.000 0.218 13 S C 0.429 175.030 174.600 0.002 0.000 0.977 13 S CA 0.556 58.758 58.200 0.002 0.000 0.918 13 S CB 0.529 63.731 63.200 0.003 0.000 0.806 13 S HN -0.201 8.112 8.310 0.005 0.000 0.496 14 C N -0.492 118.810 119.300 0.003 0.000 2.609 14 C HA 0.133 4.593 4.460 -0.001 0.000 0.305 14 C C 0.945 175.935 174.990 0.000 0.000 1.319 14 C CA 0.291 59.310 59.018 0.002 0.000 1.793 14 C CB 0.344 28.088 27.740 0.006 0.000 2.260 14 C HN 0.021 8.194 8.230 0.004 0.059 0.535 15 K N -1.480 118.920 120.400 0.001 0.000 2.288 15 K HA -0.183 4.137 4.320 0.000 0.000 0.201 15 K C 0.650 177.249 176.600 -0.001 0.000 1.048 15 K CA 2.497 58.785 56.287 0.000 0.000 0.956 15 K CB -0.007 32.494 32.500 0.002 0.000 0.746 15 K HN -0.452 7.799 8.250 0.002 0.000 0.461 16 N N -3.321 115.378 118.700 -0.001 0.000 2.420 16 N HA -0.058 4.681 4.740 -0.002 0.000 0.185 16 N C -0.213 175.295 175.510 -0.003 0.000 1.033 16 N CA 1.418 54.467 53.050 -0.002 0.000 0.879 16 N CB 1.055 39.542 38.487 -0.001 0.000 1.071 16 N HN -0.223 8.123 8.380 -0.000 0.033 0.437 17 N N 1.102 119.800 118.700 -0.003 0.000 2.555 17 N HA 0.083 4.819 4.740 -0.005 0.000 0.244 17 N C -0.618 174.888 175.510 -0.008 0.000 1.114 17 N CA -0.270 52.777 53.050 -0.006 0.000 0.963 17 N CB -0.545 37.939 38.487 -0.005 0.000 1.276 17 N HN -0.479 7.900 8.380 -0.002 0.000 0.510 18 E N 2.372 122.567 120.200 -0.009 0.000 2.476 18 E HA -0.021 4.322 4.350 -0.012 0.000 0.191 18 E C 0.589 177.180 176.600 -0.016 0.000 1.064 18 E CA 1.237 57.630 56.400 -0.012 0.000 0.866 18 E CB 0.057 29.751 29.700 -0.009 0.000 0.952 18 E HN -0.290 8.066 8.360 -0.007 0.000 0.492 19 Q N -2.442 117.349 119.800 -0.015 0.000 2.515 19 Q HA -0.044 4.285 4.340 -0.017 0.000 0.212 19 Q C 0.575 176.561 176.000 -0.024 0.000 0.970 19 Q CA 1.507 57.300 55.803 -0.017 0.000 0.941 19 Q CB -0.174 28.556 28.738 -0.013 0.000 0.998 19 Q HN 0.328 8.494 8.270 -0.012 0.097 0.518 20 C N -4.827 114.456 119.300 -0.028 0.000 3.115 20 C HA 0.495 4.927 4.460 -0.046 0.000 0.277 20 C C 1.254 176.209 174.990 -0.058 0.000 1.460 20 C CA -2.203 56.789 59.018 -0.042 0.000 1.789 20 C CB 0.182 27.902 27.740 -0.032 0.000 2.674 20 C HN -0.550 7.576 8.230 -0.023 0.090 0.582 21 Q N 2.229 122.001 119.800 -0.047 0.000 2.482 21 Q HA -0.072 4.238 4.340 -0.050 0.000 0.209 21 Q C 0.219 176.176 176.000 -0.071 0.000 0.961 21 Q CA 1.734 57.508 55.803 -0.050 0.000 0.945 21 Q CB -0.367 28.354 28.738 -0.029 0.000 1.012 21 Q HN -0.389 7.700 8.270 -0.036 0.159 0.515 22 K N -4.260 116.091 120.400 -0.082 0.000 2.483 22 K HA 0.249 4.514 4.320 -0.091 0.000 0.206 22 K C -0.885 175.638 176.600 -0.129 0.000 1.086 22 K CA -0.227 56.006 56.287 -0.091 0.000 1.052 22 K CB 1.047 33.514 32.500 -0.054 0.000 0.904 22 K HN 0.108 8.216 8.250 -0.074 0.098 0.557 23 S N -1.100 114.504 115.700 -0.159 0.000 2.665 23 S HA 0.124 4.470 4.470 -0.207 0.000 0.226 23 S C -1.491 173.001 174.600 -0.180 0.000 0.773 23 S CA -0.073 58.026 58.200 -0.169 0.000 1.041 23 S CB 1.388 64.537 63.200 -0.084 0.000 1.570 23 S HN -0.548 7.559 8.310 -0.143 0.118 0.470 24 C N 1.542 120.681 119.300 -0.267 0.000 2.576 24 C HA 0.131 4.553 4.460 -0.064 0.000 0.401 24 C C 0.854 175.816 174.990 -0.046 0.000 1.314 24 C CA -1.406 57.532 59.018 -0.133 0.000 1.855 24 C CB -0.206 27.475 27.740 -0.099 0.000 2.537 24 C HN -0.410 7.602 8.230 -0.363 0.000 0.578 25 S N 6.313 122.052 115.700 0.065 0.000 3.811 25 S HA 0.074 4.711 4.470 0.279 0.000 0.205 25 S C -0.896 173.808 174.600 0.173 0.000 1.445 25 S CA 0.725 59.025 58.200 0.166 0.000 1.097 25 S CB -1.333 61.913 63.200 0.078 0.000 1.350 25 S HN 0.469 8.796 8.310 0.029 0.000 0.471 26 C N 1.399 120.859 119.300 0.268 0.000 2.614 26 C HA 0.298 4.798 4.460 0.067 0.000 0.320 26 C C -2.010 172.964 174.990 -0.027 0.000 1.200 26 C CA -3.082 56.008 59.018 0.120 0.000 1.700 26 C CB 1.209 29.031 27.740 0.135 0.000 2.275 26 C HN -0.510 7.962 8.230 0.517 0.069 0.492 27 P HA 0.130 4.426 4.420 -0.206 0.000 0.302 27 P C -0.908 176.331 177.300 -0.102 0.000 1.307 27 P CA -0.973 62.054 63.100 -0.122 0.000 0.754 27 P CB 0.799 32.460 31.700 -0.065 0.000 1.298 28 T N -1.208 113.291 114.554 -0.091 0.000 3.327 28 T HA 0.023 4.345 4.350 -0.048 0.000 0.241 28 T C -0.476 174.206 174.700 -0.029 0.000 0.907 28 T CA -0.510 61.557 62.100 -0.055 0.000 0.931 28 T CB -1.887 66.947 68.868 -0.056 0.000 1.112 28 T HN -0.015 8.170 8.240 -0.093 0.000 0.589 29 G N -0.493 108.294 108.800 -0.022 0.000 4.165 29 G HA2 0.058 4.012 3.960 -0.009 0.000 0.287 29 G HA3 0.058 4.010 3.960 -0.012 0.000 0.287 29 G C -0.969 173.929 174.900 -0.002 0.000 1.019 29 G CA 0.430 45.524 45.100 -0.011 0.000 0.806 29 G HN -0.525 7.638 8.290 -0.025 0.113 0.447 30 C N 4.167 123.469 119.300 0.004 0.000 3.089 30 C HA 0.189 4.656 4.460 0.012 0.000 0.548 30 C C -0.813 174.185 174.990 0.014 0.000 1.205 30 C CA -1.243 57.783 59.018 0.014 0.000 1.398 30 C CB -3.158 24.599 27.740 0.029 0.000 1.764 30 C HN -0.206 8.025 8.230 0.001 0.000 0.638 31 N N 0.977 119.682 118.700 0.008 0.000 2.299 31 N HA 0.100 4.846 4.740 0.010 0.000 0.187 31 N C -0.365 175.149 175.510 0.007 0.000 1.099 31 N CA 0.301 53.356 53.050 0.008 0.000 0.867 31 N CB 1.201 39.691 38.487 0.005 0.000 0.974 31 N HN -0.165 8.138 8.380 0.005 0.080 0.477 32 S N -0.341 115.363 115.700 0.007 0.000 2.651 32 S HA 0.163 4.636 4.470 0.005 0.000 0.291 32 S C -0.458 174.146 174.600 0.007 0.000 1.141 32 S CA -0.248 57.955 58.200 0.006 0.000 1.027 32 S CB 1.832 65.035 63.200 0.004 0.000 1.043 32 S HN -0.308 7.956 8.310 0.007 0.050 0.530 33 D N 0.355 120.759 120.400 0.006 0.000 2.328 33 D HA 0.043 4.688 4.640 0.007 0.000 0.221 33 D C -0.649 175.654 176.300 0.006 0.000 1.072 33 D CA 0.979 54.983 54.000 0.006 0.000 0.850 33 D CB 0.366 41.169 40.800 0.005 0.000 0.922 33 D HN 0.240 8.613 8.370 0.005 0.000 0.516 34 D N -2.487 117.916 120.400 0.005 0.000 2.819 34 D HA 0.098 4.741 4.640 0.005 0.000 0.326 34 D C -0.886 175.417 176.300 0.005 0.000 1.408 34 D CA 0.433 54.435 54.000 0.005 0.000 0.811 34 D CB -0.864 39.938 40.800 0.004 0.000 1.148 34 D HN -0.052 8.241 8.370 0.005 0.079 0.457 35 K N -1.778 118.625 120.400 0.006 0.000 3.253 35 K HA 0.142 4.466 4.320 0.006 0.000 0.171 35 K C -2.228 174.378 176.600 0.010 0.000 1.035 35 K CA 0.483 56.774 56.287 0.007 0.000 1.013 35 K CB 0.745 33.248 32.500 0.005 0.000 0.674 35 K HN -0.181 8.074 8.250 0.007 0.000 0.407 36 C N 2.180 121.487 119.300 0.011 0.000 2.206 36 C HA 0.696 5.168 4.460 0.020 0.000 0.324 36 C C -1.093 173.907 174.990 0.017 0.000 1.120 36 C CA -3.316 55.712 59.018 0.017 0.000 1.546 36 C CB -0.767 26.982 27.740 0.016 0.000 2.023 36 C HN 0.202 8.438 8.230 0.010 0.000 0.448 37 P HA 0.134 4.564 4.420 0.015 0.000 0.220 37 P C -1.566 175.750 177.300 0.027 0.000 1.778 37 P CA -0.957 62.155 63.100 0.020 0.000 0.912 37 P CB -2.205 29.507 31.700 0.019 0.000 1.861 38 C N -0.055 119.259 119.300 0.024 0.000 2.672 38 C HA 0.031 4.511 4.460 0.034 0.000 0.317 38 C C 1.797 176.795 174.990 0.013 0.000 2.142 38 C CA -0.873 58.159 59.018 0.023 0.000 1.910 38 C CB 0.941 28.692 27.740 0.018 0.000 1.919 38 C HN -0.311 7.834 8.230 0.021 0.097 0.515 39 G N -0.906 107.897 108.800 0.006 0.000 2.448 39 G HA2 -0.249 3.713 3.960 0.003 0.000 0.219 39 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.219 39 G C -0.939 173.963 174.900 0.003 0.000 1.127 39 G CA 1.241 46.342 45.100 0.002 0.000 0.766 39 G HN 0.347 8.638 8.290 0.002 0.000 0.552 40 N N 0.000 118.702 118.700 0.003 0.000 1.763 40 N HA 0.000 4.742 4.740 0.003 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 8.350 8.380 0.004 0.032 0.667