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 5hir_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVYTDcTESG QNLcLcEGSN VcGQGNKcIL GSDGEKNQcV TGEGTPKPQ 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 V HA 0.000 4.051 4.120 -0.115 0.000 0.244 1 V C 0.000 176.028 176.094 -0.111 0.000 1.182 1 V CA 0.000 62.233 62.300 -0.111 0.000 1.235 1 V CB 0.000 31.713 31.823 -0.183 0.000 1.184 2 V N 1.799 121.593 119.914 -0.199 0.000 2.567 2 V HA 0.356 4.477 4.120 0.001 0.000 0.298 2 V C -0.799 175.180 176.094 -0.192 0.000 1.047 2 V CA -0.422 61.815 62.300 -0.106 0.000 0.880 2 V CB 1.208 33.002 31.823 -0.047 0.000 1.009 2 V HN 0.163 8.193 8.190 -0.265 0.000 0.429 3 Y N 6.769 127.069 120.300 -0.000 0.000 3.407 3 Y HA 0.288 4.838 4.550 -0.000 0.000 0.384 3 Y C -0.004 175.896 175.900 -0.000 0.000 0.918 3 Y CA -0.075 58.025 58.100 -0.000 0.000 1.557 3 Y CB 0.637 39.097 38.460 -0.000 0.000 1.414 3 Y HN 0.287 8.741 8.280 0.290 0.000 0.595 4 T N -3.228 111.453 114.554 0.212 0.000 2.731 4 T HA 0.163 4.558 4.350 0.075 0.000 0.300 4 T C -2.301 172.443 174.700 0.074 0.000 1.283 4 T CA -1.300 60.860 62.100 0.101 0.000 1.005 4 T CB 2.037 70.952 68.868 0.078 0.000 1.420 4 T HN -0.038 8.372 8.240 0.284 0.000 0.503 5 D N 1.301 121.729 120.400 0.046 0.000 2.348 5 D HA 0.060 4.717 4.640 0.029 0.000 0.253 5 D C 0.395 176.708 176.300 0.021 0.000 1.161 5 D CA 0.538 54.555 54.000 0.029 0.000 0.876 5 D CB 0.100 40.913 40.800 0.021 0.000 1.160 5 D HN 0.060 8.455 8.370 0.041 0.000 0.459 6 c N 3.857 122.465 118.600 0.012 0.000 2.867 6 c HA -0.228 4.392 4.570 0.001 -0.050 0.385 6 c C 0.793 174.886 174.090 0.004 0.000 1.270 6 c CA 1.081 57.412 56.329 0.002 0.000 2.000 6 c CB -0.149 42.356 42.510 -0.007 0.000 2.664 6 c HN 0.685 8.922 8.230 0.010 0.000 0.730 7 T N -0.393 114.162 114.554 0.001 0.000 3.416 7 T HA 0.040 4.392 4.350 0.003 0.000 0.298 7 T C -1.483 173.217 174.700 -0.000 0.000 0.874 7 T CA 0.718 62.820 62.100 0.002 0.000 0.901 7 T CB 1.050 69.921 68.868 0.006 0.000 1.215 7 T HN 0.135 8.688 8.240 -0.002 -0.314 0.677 8 E N 1.384 121.582 120.200 -0.004 0.000 2.354 8 E HA 0.179 4.526 4.350 -0.004 0.000 0.283 8 E C -1.930 174.664 176.600 -0.009 0.000 0.938 8 E CA -0.994 55.403 56.400 -0.005 0.000 0.777 8 E CB 3.420 33.117 29.700 -0.004 0.000 1.222 8 E HN -0.449 8.167 8.360 -0.005 -0.259 0.423 9 S N 3.780 119.475 115.700 -0.008 0.000 2.533 9 S HA -0.277 4.233 4.470 -0.012 -0.046 0.282 9 S C 0.467 175.060 174.600 -0.013 0.000 1.304 9 S CA 1.890 60.084 58.200 -0.010 0.000 1.063 9 S CB 0.073 63.268 63.200 -0.008 0.000 0.881 9 S HN 0.539 8.846 8.310 -0.006 0.000 0.493 10 G N 3.901 112.691 108.800 -0.017 0.000 2.192 10 G HA2 -0.369 3.618 3.960 -0.019 0.000 0.193 10 G HA3 -0.369 3.581 3.960 -0.016 0.000 0.193 10 G C -0.986 173.898 174.900 -0.026 0.000 0.999 10 G CA -0.283 44.806 45.100 -0.019 0.000 0.659 10 G HN 0.792 8.980 8.290 -0.018 0.091 0.503 11 Q N -1.063 118.719 119.800 -0.031 0.000 2.272 11 Q HA 0.276 4.745 4.340 -0.045 -0.156 0.192 11 Q C -0.796 175.166 176.000 -0.063 0.000 1.059 11 Q CA -0.158 55.618 55.803 -0.045 0.000 1.084 11 Q CB 1.773 30.485 28.738 -0.043 0.000 1.139 11 Q HN -0.803 7.402 8.270 -0.026 0.050 0.593 12 N N -2.780 115.862 118.700 -0.097 0.000 2.801 12 N HA 0.201 4.888 4.740 -0.089 0.000 0.280 12 N C 0.613 176.005 175.510 -0.197 0.000 0.835 12 N CA 1.288 54.267 53.050 -0.118 0.000 1.145 12 N CB 2.642 41.064 38.487 -0.109 0.000 1.516 12 N HN -0.103 8.209 8.380 -0.112 0.000 1.122 13 L N 1.460 122.487 121.223 -0.327 0.000 2.650 13 L HA 0.016 4.016 4.340 -0.566 0.000 0.239 13 L C -1.686 174.861 176.870 -0.537 0.000 1.412 13 L CA 0.035 54.462 54.840 -0.688 0.000 1.219 13 L CB -2.420 38.856 42.059 -1.305 0.000 1.534 13 L HN 0.188 8.249 8.230 -0.282 0.000 0.430 14 c N -4.318 114.150 118.600 -0.219 0.000 3.285 14 c HA 0.641 5.304 4.570 0.007 -0.088 0.320 14 c C -0.884 173.194 174.090 -0.019 0.000 1.411 14 c CA -3.402 52.890 56.329 -0.061 0.000 1.429 14 c CB 3.896 46.382 42.510 -0.041 0.000 1.812 14 c HN 0.199 8.225 8.230 -0.186 0.093 0.454 15 L N -0.245 120.988 121.223 0.017 0.000 2.415 15 L HA 0.152 4.640 4.340 0.019 -0.137 0.269 15 L C 0.502 177.373 176.870 0.001 0.000 1.244 15 L CA 0.171 55.021 54.840 0.016 0.000 1.113 15 L CB -2.775 39.299 42.059 0.026 0.000 1.352 15 L HN -0.196 8.053 8.230 0.031 0.000 0.433 16 c N 3.562 122.156 118.600 -0.009 0.000 3.937 16 c HA -0.013 4.551 4.570 -0.012 0.000 0.293 16 c C 0.417 174.504 174.090 -0.006 0.000 1.297 16 c CA 0.635 56.957 56.329 -0.012 0.000 1.770 16 c CB 0.741 43.237 42.510 -0.022 0.000 2.159 16 c HN 0.084 8.283 8.230 -0.014 0.023 0.490 17 E N 0.598 120.794 120.200 -0.006 0.000 2.029 17 E HA -0.144 4.205 4.350 -0.003 0.000 0.276 17 E C 0.700 177.301 176.600 0.001 0.000 1.163 17 E CA 0.275 56.674 56.400 -0.003 0.000 0.909 17 E CB -1.036 28.662 29.700 -0.003 0.000 1.046 17 E HN 0.069 8.424 8.360 -0.009 0.000 0.406 18 G N 6.791 115.592 108.800 0.002 0.000 2.591 18 G HA2 -0.384 3.579 3.960 0.004 0.000 0.298 18 G HA3 -0.384 3.579 3.960 0.005 0.000 0.298 18 G C -0.723 174.182 174.900 0.008 0.000 1.195 18 G CA 1.242 46.345 45.100 0.005 0.000 0.989 18 G HN -0.015 8.276 8.290 0.001 0.000 0.551 19 S N 4.746 120.452 115.700 0.010 0.000 2.540 19 S HA -0.031 4.449 4.470 0.017 0.000 0.218 19 S C -0.394 174.217 174.600 0.019 0.000 0.977 19 S CA -0.429 57.780 58.200 0.015 0.000 0.918 19 S CB 0.536 63.745 63.200 0.014 0.000 0.806 19 S HN 0.078 8.394 8.310 0.009 0.000 0.496 20 N N 2.838 121.547 118.700 0.015 0.000 2.524 20 N HA 0.057 4.811 4.740 0.023 0.000 0.283 20 N C -1.818 173.701 175.510 0.014 0.000 1.142 20 N CA 0.722 53.782 53.050 0.017 0.000 0.984 20 N CB 1.896 40.389 38.487 0.010 0.000 1.155 20 N HN -0.480 7.835 8.380 0.010 0.071 0.467 21 V N 0.802 120.728 119.914 0.021 0.000 2.743 21 V HA 0.339 4.687 4.120 -0.006 -0.231 0.301 21 V C 0.749 176.832 176.094 -0.019 0.000 1.057 21 V CA -0.486 61.816 62.300 0.003 0.000 1.006 21 V CB 1.227 33.069 31.823 0.032 0.000 1.024 21 V HN -0.095 8.113 8.190 0.030 0.000 0.473 22 c N 4.705 123.276 118.600 -0.048 0.000 1.895 22 c HA 0.140 4.692 4.570 -0.030 0.000 0.267 22 c C -0.388 173.669 174.090 -0.055 0.000 2.956 22 c CA -0.495 55.806 56.329 -0.048 0.000 1.778 22 c CB 0.588 43.063 42.510 -0.058 0.000 2.015 22 c HN -0.065 8.126 8.230 -0.066 0.000 0.400 23 G N -0.569 108.198 108.800 -0.056 0.000 2.733 23 G HA2 0.208 4.135 3.960 -0.056 0.000 0.289 23 G HA3 0.208 4.150 3.960 -0.030 0.000 0.289 23 G C -2.375 172.492 174.900 -0.055 0.000 1.473 23 G CA -0.743 44.327 45.100 -0.049 0.000 1.123 23 G HN 0.046 8.304 8.290 -0.053 0.000 0.544 24 Q N 3.694 123.455 119.800 -0.065 0.000 2.348 24 Q HA -0.483 3.816 4.340 -0.069 0.000 0.331 24 Q C 0.560 176.540 176.000 -0.033 0.000 1.099 24 Q CA 1.972 57.742 55.803 -0.055 0.000 1.021 24 Q CB 0.360 29.073 28.738 -0.043 0.000 1.166 24 Q HN 0.380 8.606 8.270 -0.073 0.000 0.393 25 G N 3.325 112.107 108.800 -0.031 0.000 2.218 25 G HA2 -0.371 3.579 3.960 -0.018 0.000 0.216 25 G HA3 -0.371 3.579 3.960 -0.017 0.000 0.216 25 G C -1.001 173.886 174.900 -0.021 0.000 0.994 25 G CA -0.324 44.764 45.100 -0.021 0.000 0.637 25 G HN 0.401 8.670 8.290 -0.036 0.000 0.505 26 N N 0.872 119.555 118.700 -0.028 0.000 2.752 26 N HA 0.147 4.876 4.740 -0.020 0.000 0.316 26 N C -2.553 172.941 175.510 -0.027 0.000 1.343 26 N CA -0.302 52.733 53.050 -0.025 0.000 0.875 26 N CB 2.414 40.885 38.487 -0.027 0.000 1.120 26 N HN -0.535 7.745 8.380 -0.035 0.079 0.562 27 K N -1.514 118.871 120.400 -0.025 0.000 2.690 27 K HA 0.271 4.667 4.320 -0.028 -0.093 0.264 27 K C -1.859 174.728 176.600 -0.023 0.000 1.040 27 K CA -0.352 55.921 56.287 -0.024 0.000 0.946 27 K CB 1.596 34.086 32.500 -0.018 0.000 1.268 27 K HN 0.551 8.707 8.250 -0.023 0.081 0.473 28 c N 5.655 124.239 118.600 -0.027 0.000 2.539 28 c HA 0.409 5.185 4.570 -0.020 -0.219 0.392 28 c C -0.644 173.435 174.090 -0.018 0.000 1.269 28 c CA -0.119 56.197 56.329 -0.023 0.000 2.250 28 c CB 1.360 43.853 42.510 -0.028 0.000 2.584 28 c HN 0.270 8.614 8.230 -0.032 -0.133 0.589 29 I N 3.335 123.897 120.570 -0.014 0.000 2.466 29 I HA 0.306 4.469 4.170 -0.011 0.000 0.279 29 I C -1.150 174.962 176.117 -0.009 0.000 1.033 29 I CA -1.801 59.493 61.300 -0.011 0.000 1.123 29 I CB -1.055 36.939 38.000 -0.009 0.000 1.237 29 I HN -0.143 8.059 8.210 -0.014 0.000 0.460 30 L N 4.196 125.413 121.223 -0.009 0.000 2.598 30 L HA 0.200 4.765 4.340 -0.007 -0.229 0.202 30 L C 1.544 178.411 176.870 -0.005 0.000 1.190 30 L CA -0.741 54.095 54.840 -0.007 0.000 0.869 30 L CB 0.778 42.833 42.059 -0.006 0.000 1.529 30 L HN 0.078 8.302 8.230 -0.010 0.000 0.520 31 G N -1.163 107.635 108.800 -0.004 0.000 2.938 31 G HA2 -0.365 3.593 3.960 -0.002 0.000 0.324 31 G HA3 -0.365 3.593 3.960 -0.002 0.000 0.324 31 G C -0.759 174.139 174.900 -0.003 0.000 0.220 31 G CA 1.038 46.136 45.100 -0.003 0.000 1.222 31 G HN 0.193 8.481 8.290 -0.003 0.000 0.274 32 S N 4.050 119.748 115.700 -0.003 0.000 2.584 32 S HA 0.013 4.482 4.470 -0.003 0.000 0.189 32 S C -1.096 173.502 174.600 -0.002 0.000 0.869 32 S CA 0.526 58.725 58.200 -0.003 0.000 1.097 32 S CB 0.864 64.062 63.200 -0.003 0.000 1.677 32 S HN -0.124 8.185 8.310 -0.002 0.000 0.460 33 D N 1.185 121.584 120.400 -0.002 0.000 3.133 33 D HA -0.220 4.419 4.640 -0.001 0.000 0.239 33 D C 0.309 176.608 176.300 -0.001 0.000 1.136 33 D CA 1.003 55.003 54.000 -0.001 0.000 0.898 33 D CB -0.483 40.316 40.800 -0.001 0.000 0.959 33 D HN 0.148 8.517 8.370 -0.002 0.000 0.415 34 G N -2.254 106.545 108.800 -0.001 0.000 2.336 34 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.233 34 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.233 34 G C -1.040 173.860 174.900 -0.002 0.000 1.053 34 G CA -0.148 44.951 45.100 -0.001 0.000 0.625 34 G HN 0.090 8.379 8.290 -0.001 0.000 0.511 35 E N 2.384 122.583 120.200 -0.002 0.000 1.865 35 E HA -0.015 4.334 4.350 -0.003 0.000 0.269 35 E C -0.699 175.900 176.600 -0.003 0.000 1.177 35 E CA -0.221 56.177 56.400 -0.003 0.000 0.932 35 E CB -0.921 28.777 29.700 -0.003 0.000 1.066 35 E HN -0.523 7.629 8.360 -0.002 0.207 0.405 36 K N 0.925 121.323 120.400 -0.002 0.000 2.243 36 K HA -0.067 4.252 4.320 -0.002 0.000 0.201 36 K C -0.494 176.103 176.600 -0.004 0.000 1.051 36 K CA 1.462 57.748 56.287 -0.002 0.000 0.970 36 K CB 0.983 33.483 32.500 -0.001 0.000 0.755 36 K HN -0.241 8.008 8.250 -0.002 0.000 0.465 37 N N -4.086 114.612 118.700 -0.004 0.000 2.504 37 N HA 0.099 4.834 4.740 -0.007 0.000 0.268 37 N C -2.347 173.159 175.510 -0.007 0.000 1.184 37 N CA 0.131 53.178 53.050 -0.006 0.000 0.875 37 N CB 3.309 41.793 38.487 -0.005 0.000 1.630 37 N HN -0.307 8.070 8.380 -0.004 0.000 0.486 38 Q N 0.661 120.456 119.800 -0.009 0.000 2.487 38 Q HA 0.143 4.479 4.340 -0.008 0.000 0.234 38 Q C -2.154 173.839 176.000 -0.012 0.000 0.828 38 Q CA 0.127 55.925 55.803 -0.009 0.000 0.907 38 Q CB 2.174 30.907 28.738 -0.008 0.000 1.462 38 Q HN 0.134 8.398 8.270 -0.011 0.000 0.442 39 c N 7.432 126.025 118.600 -0.012 0.000 2.485 39 c HA 0.040 4.598 4.570 -0.019 0.000 0.408 39 c C -0.903 173.179 174.090 -0.014 0.000 1.034 39 c CA -0.107 56.213 56.329 -0.016 0.000 1.267 39 c CB -2.495 40.006 42.510 -0.016 0.000 1.703 39 c HN 0.675 8.899 8.230 -0.010 0.000 0.530 40 V N 4.852 124.758 119.914 -0.014 0.000 2.973 40 V HA 0.378 4.492 4.120 -0.010 0.000 0.314 40 V C -0.574 175.512 176.094 -0.013 0.000 1.066 40 V CA -1.485 60.808 62.300 -0.012 0.000 1.021 40 V CB 3.079 34.896 31.823 -0.010 0.000 1.076 40 V HN 0.188 8.343 8.190 -0.015 0.026 0.462 41 T N 1.149 115.696 114.554 -0.011 0.000 2.726 41 T HA -0.046 4.514 4.350 -0.014 -0.218 0.294 41 T C 0.488 175.181 174.700 -0.012 0.000 1.013 41 T CA 0.065 62.158 62.100 -0.012 0.000 0.996 41 T CB 0.608 69.471 68.868 -0.009 0.000 1.016 41 T HN 0.037 8.272 8.240 -0.010 0.000 0.529 42 G N 3.101 111.894 108.800 -0.012 0.000 2.225 42 G HA2 -0.092 3.863 3.960 -0.010 0.000 0.203 42 G HA3 -0.092 3.861 3.960 -0.012 0.000 0.203 42 G C -2.653 172.239 174.900 -0.014 0.000 1.335 42 G CA -0.318 44.775 45.100 -0.012 0.000 1.183 42 G HN -0.437 7.845 8.290 -0.012 0.000 0.488 43 E N 4.081 124.272 120.200 -0.014 0.000 2.279 43 E HA 0.190 4.530 4.350 -0.017 0.000 0.252 43 E C -1.598 174.991 176.600 -0.019 0.000 0.894 43 E CA -1.281 55.110 56.400 -0.016 0.000 0.785 43 E CB 1.481 31.174 29.700 -0.012 0.000 1.237 43 E HN 0.126 8.478 8.360 -0.013 0.000 0.418 44 G N 3.724 112.509 108.800 -0.025 0.000 2.583 44 G HA2 0.447 4.485 3.960 -0.026 0.000 0.280 44 G HA3 0.447 4.548 3.960 -0.039 -0.164 0.280 44 G C -1.044 173.837 174.900 -0.031 0.000 1.376 44 G CA -0.602 44.479 45.100 -0.031 0.000 1.043 44 G HN 0.118 8.392 8.290 -0.027 0.000 0.538 45 T N 0.577 115.109 114.554 -0.036 0.000 2.916 45 T HA 0.397 4.731 4.350 -0.026 0.000 0.298 45 T C -2.163 172.509 174.700 -0.046 0.000 1.031 45 T CA -2.153 59.928 62.100 -0.031 0.000 0.993 45 T CB 2.464 71.320 68.868 -0.020 0.000 1.045 45 T HN -0.287 7.928 8.240 -0.041 0.000 0.454 46 P HA -0.057 4.297 4.420 -0.109 0.000 0.263 46 P C -1.482 175.805 177.300 -0.022 0.000 1.247 46 P CA -0.548 62.523 63.100 -0.049 0.000 0.876 46 P CB -0.205 31.492 31.700 -0.005 0.000 0.928 47 K N 5.355 125.729 120.400 -0.043 0.000 2.365 47 K HA -0.236 4.081 4.320 -0.005 0.000 0.268 47 K C -1.006 175.619 176.600 0.042 0.000 1.173 47 K CA -0.867 55.419 56.287 -0.002 0.000 1.204 47 K CB -0.197 32.300 32.500 -0.005 0.000 0.832 47 K HN -0.116 8.077 8.250 -0.095 0.000 0.481 48 P HA 0.040 4.492 4.420 0.052 0.000 0.272 48 P C -0.513 176.817 177.300 0.049 0.000 1.248 48 P CA -0.420 62.706 63.100 0.042 0.000 0.799 48 P CB 0.561 32.276 31.700 0.026 0.000 0.997 49 Q N 0.000 119.826 119.800 0.044 0.000 2.315 49 Q HA 0.000 4.369 4.340 0.048 0.000 0.214 49 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 49 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 49 Q HN 0.000 8.294 8.270 0.039 0.000 0.481