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 1q02_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPPEADPRL IESLSQMLSM GFSDEGGWLT RLLQTKNYDI GAALDTIQYS DATA SEQUENCE KH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.978 116.679 115.700 0.002 0.000 2.769 2 S HA 0.169 4.641 4.470 0.003 0.000 0.150 2 S C -2.724 171.877 174.600 0.001 0.000 1.034 2 S CA -0.485 57.717 58.200 0.002 0.000 1.096 2 S CB 0.857 64.058 63.200 0.000 0.000 1.567 2 S HN 0.279 8.590 8.310 0.002 0.000 0.435 3 P HA 0.335 4.756 4.420 0.002 0.000 0.276 3 P C -1.270 176.032 177.300 0.003 0.000 1.253 3 P CA -1.157 61.945 63.100 0.004 0.000 0.766 3 P CB 0.133 31.836 31.700 0.006 0.000 0.845 4 P HA -0.006 4.410 4.420 -0.007 0.000 0.242 4 P C -0.486 176.814 177.300 0.000 0.000 1.197 4 P CA 0.521 63.618 63.100 -0.004 0.000 0.765 4 P CB 0.520 32.215 31.700 -0.008 0.000 0.936 5 E N -2.213 117.992 120.200 0.007 0.000 2.405 5 E HA 0.058 4.417 4.350 0.015 0.000 0.214 5 E C -0.354 176.259 176.600 0.022 0.000 1.101 5 E CA -0.381 56.027 56.400 0.014 0.000 1.254 5 E CB -0.747 28.961 29.700 0.013 0.000 1.240 5 E HN 0.247 8.517 8.360 0.006 0.093 0.439 6 A N -0.584 122.250 122.820 0.023 0.000 2.229 6 A HA 0.118 4.456 4.320 0.029 0.000 0.211 6 A C -0.694 176.919 177.584 0.050 0.000 1.193 6 A CA -0.019 52.037 52.037 0.031 0.000 0.879 6 A CB 0.805 19.818 19.000 0.023 0.000 0.911 6 A HN -0.284 7.793 8.150 0.017 0.083 0.492 7 D N -2.839 117.594 120.400 0.055 0.000 2.705 7 D HA -0.213 4.476 4.640 0.082 0.000 0.240 7 D C -1.053 175.316 176.300 0.115 0.000 1.137 7 D CA 0.257 54.320 54.000 0.105 0.000 0.677 7 D CB -0.683 40.209 40.800 0.153 0.000 1.049 7 D HN 0.073 8.463 8.370 0.035 0.000 0.427 8 P HA -0.103 4.356 4.420 0.065 0.000 0.233 8 P C 0.221 177.573 177.300 0.088 0.000 1.167 8 P CA 1.310 64.449 63.100 0.064 0.000 0.770 8 P CB 0.272 31.993 31.700 0.035 0.000 0.837 9 R N -5.185 115.378 120.500 0.106 0.000 2.246 9 R HA 0.035 4.627 4.340 0.099 -0.192 0.199 9 R C 0.992 177.495 176.300 0.339 0.000 0.984 9 R CA 0.944 57.125 56.100 0.135 0.000 1.015 9 R CB -1.058 29.230 30.300 -0.020 0.000 0.930 9 R HN 0.201 8.463 8.270 0.082 0.056 0.475 10 L N 0.739 122.237 121.223 0.458 0.000 2.072 10 L HA -0.118 4.343 4.340 0.202 0.000 0.205 10 L C 1.366 178.305 176.870 0.114 0.000 1.079 10 L CA 2.858 57.871 54.840 0.288 0.000 0.752 10 L CB 0.168 42.336 42.059 0.181 0.000 0.906 10 L HN -0.679 7.631 8.230 0.386 0.152 0.436 11 I N -0.712 119.922 120.570 0.106 0.000 2.208 11 I HA -0.563 3.634 4.170 0.045 0.000 0.245 11 I C 1.905 178.065 176.117 0.072 0.000 1.097 11 I CA 2.904 64.243 61.300 0.066 0.000 1.363 11 I CB -1.246 36.788 38.000 0.057 0.000 1.051 11 I HN -0.392 7.894 8.210 0.127 0.000 0.413 12 E N -0.192 120.062 120.200 0.089 0.000 2.021 12 E HA -0.487 3.902 4.350 0.066 0.000 0.200 12 E C 2.454 179.108 176.600 0.089 0.000 1.015 12 E CA 3.791 60.240 56.400 0.082 0.000 0.824 12 E CB -0.406 29.346 29.700 0.088 0.000 0.762 12 E HN -0.570 7.852 8.360 0.103 0.000 0.454 13 S N 0.290 116.056 115.700 0.111 0.000 2.383 13 S HA -0.309 4.222 4.470 0.101 0.000 0.229 13 S C 2.243 176.896 174.600 0.089 0.000 1.030 13 S CA 3.818 62.078 58.200 0.100 0.000 1.002 13 S CB 0.024 63.286 63.200 0.103 0.000 0.829 13 S HN -0.717 7.680 8.310 0.145 0.000 0.467 14 L N 1.424 122.687 121.223 0.068 0.000 2.131 14 L HA -0.339 4.052 4.340 0.086 0.000 0.210 14 L C 1.638 178.554 176.870 0.077 0.000 1.092 14 L CA 3.032 57.912 54.840 0.066 0.000 0.759 14 L CB -0.005 42.071 42.059 0.028 0.000 0.903 14 L HN 0.547 8.621 8.230 0.061 0.193 0.435 15 S N -1.046 114.695 115.700 0.069 0.000 2.368 15 S HA -0.423 4.077 4.470 0.050 0.000 0.225 15 S C 1.810 176.456 174.600 0.077 0.000 1.030 15 S CA 3.956 62.193 58.200 0.061 0.000 0.999 15 S CB 0.018 63.249 63.200 0.053 0.000 0.844 15 S HN 0.460 8.566 8.310 0.068 0.245 0.459 16 Q N 0.600 120.456 119.800 0.094 0.000 2.224 16 Q HA -0.227 4.162 4.340 0.082 0.000 0.203 16 Q C 1.889 177.986 176.000 0.162 0.000 0.970 16 Q CA 2.265 58.133 55.803 0.108 0.000 0.865 16 Q CB -0.491 28.313 28.738 0.110 0.000 0.922 16 Q HN -0.408 7.918 8.270 0.092 0.000 0.445 17 M N -1.544 118.186 119.600 0.218 0.000 2.419 17 M HA -0.143 4.667 4.480 0.550 0.000 0.264 17 M C 2.203 178.645 176.300 0.237 0.000 1.082 17 M CA 2.713 58.245 55.300 0.386 0.000 1.119 17 M CB 0.532 33.381 32.600 0.415 0.000 1.398 17 M HN -0.517 7.757 8.290 0.177 0.123 0.453 18 L N -0.528 120.773 121.223 0.130 0.000 2.201 18 L HA -0.205 4.171 4.340 0.060 0.000 0.212 18 L C -0.163 176.729 176.870 0.036 0.000 1.105 18 L CA 2.480 57.359 54.840 0.065 0.000 0.775 18 L CB 0.119 42.203 42.059 0.042 0.000 0.913 18 L HN -0.541 7.607 8.230 0.120 0.154 0.440 19 S N -2.386 113.337 115.700 0.038 0.000 2.583 19 S HA -0.025 4.441 4.470 -0.007 0.000 0.239 19 S C -0.420 174.160 174.600 -0.033 0.000 0.966 19 S CA 0.398 58.600 58.200 0.004 0.000 0.973 19 S CB -0.049 63.160 63.200 0.015 0.000 0.794 19 S HN -0.513 7.704 8.310 0.065 0.132 0.463 20 M N 0.411 119.973 119.600 -0.064 0.000 2.755 20 M HA 0.097 4.453 4.480 -0.206 0.000 0.247 20 M C 0.286 176.370 176.300 -0.360 0.000 1.275 20 M CA 0.372 55.517 55.300 -0.258 0.000 1.252 20 M CB 1.760 34.135 32.600 -0.375 0.000 1.215 20 M HN -0.289 7.794 8.290 -0.005 0.205 0.527 21 G N -0.481 108.120 108.800 -0.331 0.000 2.330 21 G HA2 -0.234 3.667 3.960 -0.099 0.000 0.125 21 G HA3 -0.234 3.594 3.960 -0.221 0.000 0.125 21 G C -1.187 173.597 174.900 -0.193 0.000 1.060 21 G CA -0.419 44.551 45.100 -0.216 0.000 0.743 21 G HN -0.457 7.695 8.290 -0.230 0.000 0.480 22 F N -1.286 118.742 119.950 0.130 0.000 2.321 22 F HA 0.353 5.046 4.527 0.277 0.000 0.318 22 F C 0.088 175.986 175.800 0.164 0.000 1.129 22 F CA -1.859 56.293 58.000 0.254 0.000 1.074 22 F CB 0.956 40.227 39.000 0.452 0.000 1.432 22 F HN -0.587 7.774 8.300 0.103 0.000 0.502 23 S N -0.440 115.623 115.700 0.605 0.000 2.618 23 S HA 0.114 4.638 4.470 0.091 0.000 0.284 23 S C -1.608 172.866 174.600 -0.210 0.000 1.102 23 S CA -0.129 58.209 58.200 0.231 0.000 0.984 23 S CB 1.244 64.612 63.200 0.279 0.000 1.280 23 S HN 0.096 9.042 8.310 1.059 0.000 0.525 24 D N -1.822 118.418 120.400 -0.267 0.000 3.941 24 D HA 0.058 3.547 4.640 -1.919 0.000 0.254 24 D C 0.075 176.216 176.300 -0.265 0.000 1.536 24 D CA 0.437 53.970 54.000 -0.778 0.000 0.788 24 D CB -0.321 40.114 40.800 -0.608 0.000 1.432 24 D HN 0.099 8.458 8.370 -0.019 0.000 0.733 25 E N 1.546 121.769 120.200 0.039 0.000 2.063 25 E HA -0.298 4.071 4.350 0.030 0.000 0.221 25 E C 1.482 178.116 176.600 0.058 0.000 1.052 25 E CA 2.773 59.222 56.400 0.081 0.000 0.891 25 E CB -0.341 29.465 29.700 0.176 0.000 0.792 25 E HN 0.352 8.844 8.360 0.220 0.000 0.482 26 G N -3.114 105.777 108.800 0.150 0.000 3.474 26 G HA2 0.063 4.056 3.960 0.056 0.000 0.269 26 G HA3 0.063 4.109 3.960 0.144 0.000 0.269 26 G C -0.265 174.662 174.900 0.045 0.000 1.339 26 G CA -0.553 44.609 45.100 0.103 0.000 1.258 26 G HN 0.017 8.493 8.290 0.311 0.000 0.560 27 G N 0.391 109.138 108.800 -0.089 0.000 2.421 27 G HA2 -0.334 3.801 3.960 -0.317 0.000 0.300 27 G HA3 -0.334 3.557 3.960 -0.116 0.000 0.300 27 G C 0.639 175.453 174.900 -0.143 0.000 0.974 27 G CA 0.575 45.562 45.100 -0.189 0.000 1.062 27 G HN 0.205 8.223 8.290 -0.107 0.208 0.514 28 W N -3.164 118.124 121.300 -0.020 0.000 2.658 28 W HA -0.094 4.564 4.660 -0.048 -0.027 0.263 28 W C 0.327 176.807 176.519 -0.064 0.000 1.274 28 W CA -0.516 56.803 57.345 -0.043 0.000 1.343 28 W CB -0.855 28.583 29.460 -0.036 0.000 1.106 28 W HN -0.743 7.148 8.180 -0.471 0.007 0.615 29 L N 0.275 121.102 121.223 -0.661 0.000 2.270 29 L HA -0.250 4.032 4.340 -0.096 0.000 0.217 29 L C 0.925 177.751 176.870 -0.074 0.000 1.107 29 L CA 2.903 57.479 54.840 -0.440 0.000 0.772 29 L CB -0.458 41.169 42.059 -0.722 0.000 0.902 29 L HN 0.616 8.482 8.230 -1.432 -0.495 0.439 30 T N -3.380 111.125 114.554 -0.083 0.000 3.045 30 T HA 0.012 4.327 4.350 -0.058 0.000 0.239 30 T C 0.809 175.489 174.700 -0.033 0.000 1.008 30 T CA 3.357 65.425 62.100 -0.054 0.000 1.143 30 T CB 0.737 69.568 68.868 -0.062 0.000 0.894 30 T HN -0.859 7.257 8.240 -0.130 0.046 0.451 31 R N 1.219 121.728 120.500 0.015 0.000 2.127 31 R HA -0.137 4.196 4.340 -0.012 0.000 0.217 31 R C 0.846 177.160 176.300 0.022 0.000 1.074 31 R CA 2.017 58.129 56.100 0.019 0.000 0.991 31 R CB 0.040 30.370 30.300 0.051 0.000 0.895 31 R HN -0.744 7.492 8.270 0.030 0.052 0.450 32 L N 1.029 122.334 121.223 0.136 0.000 1.976 32 L HA -0.366 3.992 4.340 0.031 0.000 0.223 32 L C 1.800 178.614 176.870 -0.094 0.000 1.081 32 L CA 3.430 58.315 54.840 0.075 0.000 0.784 32 L CB -0.841 41.384 42.059 0.276 0.000 0.896 32 L HN 0.555 8.768 8.230 0.255 0.170 0.438 33 L N -2.425 118.681 121.223 -0.195 0.000 1.991 33 L HA -0.465 3.675 4.340 -0.396 -0.038 0.221 33 L C 2.441 178.970 176.870 -0.568 0.000 1.079 33 L CA 3.623 58.130 54.840 -0.555 0.000 0.778 33 L CB -1.225 40.303 42.059 -0.886 0.000 0.893 33 L HN 0.005 8.177 8.230 -0.096 0.000 0.437 34 Q N -2.779 116.778 119.800 -0.405 0.000 2.096 34 Q HA -0.332 4.148 4.340 0.234 0.000 0.204 34 Q C 2.575 178.602 176.000 0.044 0.000 0.982 34 Q CA 3.246 59.033 55.803 -0.027 0.000 0.850 34 Q CB -0.039 28.697 28.738 -0.003 0.000 0.901 34 Q HN 0.037 8.028 8.270 -0.370 0.056 0.422 35 T N 0.767 115.315 114.554 -0.009 0.000 2.809 35 T HA -0.112 4.250 4.350 0.021 0.000 0.260 35 T C 1.862 176.558 174.700 -0.006 0.000 1.039 35 T CA 2.934 65.035 62.100 0.003 0.000 1.141 35 T CB 0.061 68.923 68.868 -0.010 0.000 0.869 35 T HN 0.331 8.329 8.240 -0.042 0.217 0.437 36 K N 2.700 123.074 120.400 -0.043 0.000 3.100 36 K HA 0.065 4.359 4.320 -0.044 0.000 0.256 36 K C -0.999 175.617 176.600 0.028 0.000 1.146 36 K CA -2.108 54.151 56.287 -0.046 0.000 1.233 36 K CB -1.437 30.990 32.500 -0.122 0.000 1.226 36 K HN 0.709 8.773 8.250 -0.072 0.143 0.442 37 N N -0.223 118.545 118.700 0.114 0.000 2.702 37 N HA -0.418 4.552 4.740 0.384 0.000 0.261 37 N C -1.110 174.642 175.510 0.403 0.000 0.965 37 N CA 1.308 54.517 53.050 0.266 0.000 0.795 37 N CB -1.142 37.414 38.487 0.114 0.000 0.909 37 N HN -0.329 7.994 8.380 0.092 0.112 0.546 38 Y N -8.799 111.496 120.300 -0.007 0.000 4.236 38 Y HA -0.494 4.063 4.550 0.011 0.000 0.220 38 Y C -0.199 175.693 175.900 -0.013 0.000 1.115 38 Y CA 1.247 59.347 58.100 0.000 0.000 1.811 38 Y CB -1.896 36.569 38.460 0.007 0.000 1.581 38 Y HN 0.837 9.010 8.280 0.097 0.165 0.643 39 D N 1.094 121.543 120.400 0.083 0.000 2.663 39 D HA 0.142 4.807 4.640 0.043 0.000 0.243 39 D C 0.471 176.750 176.300 -0.036 0.000 1.218 39 D CA -1.091 52.922 54.000 0.022 0.000 0.846 39 D CB -1.850 38.948 40.800 -0.003 0.000 1.014 39 D HN 0.740 8.947 8.370 0.068 0.204 0.476 40 I N -3.562 116.987 120.570 -0.035 0.000 2.479 40 I HA -0.444 3.619 4.170 -0.179 0.000 0.258 40 I C 1.488 177.568 176.117 -0.062 0.000 1.165 40 I CA 2.503 63.752 61.300 -0.086 0.000 1.422 40 I CB -0.891 37.095 38.000 -0.023 0.000 1.087 40 I HN -0.502 7.604 8.210 0.005 0.107 0.441 41 G N -0.833 107.957 108.800 -0.016 0.000 2.404 41 G HA2 -0.330 3.641 3.960 0.019 0.000 0.215 41 G HA3 -0.330 3.635 3.960 0.009 0.000 0.215 41 G C 0.333 175.210 174.900 -0.038 0.000 1.174 41 G CA 1.623 46.721 45.100 -0.003 0.000 0.780 41 G HN 0.117 8.357 8.290 0.000 0.050 0.537 42 A N 1.736 124.524 122.820 -0.053 0.000 1.929 42 A HA -0.049 4.233 4.320 -0.064 0.000 0.216 42 A C 2.268 179.770 177.584 -0.137 0.000 1.176 42 A CA 2.246 54.237 52.037 -0.076 0.000 0.628 42 A CB -0.581 18.383 19.000 -0.060 0.000 0.816 42 A HN -0.318 7.730 8.150 -0.040 0.077 0.444 43 A N -1.155 121.562 122.820 -0.173 0.000 1.969 43 A HA -0.257 3.880 4.320 -0.306 0.000 0.218 43 A C 1.397 178.760 177.584 -0.368 0.000 1.169 43 A CA 2.396 54.254 52.037 -0.297 0.000 0.635 43 A CB -0.612 18.197 19.000 -0.319 0.000 0.810 43 A HN 0.978 8.854 8.150 -0.134 0.193 0.445 44 L N -0.487 120.585 121.223 -0.251 0.000 2.064 44 L HA -0.411 3.767 4.340 -0.270 0.000 0.216 44 L C 1.318 178.089 176.870 -0.165 0.000 1.077 44 L CA 3.366 58.107 54.840 -0.166 0.000 0.766 44 L CB -1.306 40.762 42.059 0.015 0.000 0.890 44 L HN 0.631 8.503 8.230 -0.172 0.255 0.435 45 D N -3.083 117.218 120.400 -0.166 0.000 2.182 45 D HA -0.284 4.296 4.640 -0.099 0.000 0.201 45 D C 2.356 178.462 176.300 -0.324 0.000 0.986 45 D CA 3.633 57.533 54.000 -0.167 0.000 0.847 45 D CB -0.383 40.339 40.800 -0.129 0.000 0.942 45 D HN -0.353 7.925 8.370 -0.147 0.004 0.467 46 T N -0.050 114.221 114.554 -0.472 0.000 3.051 46 T HA -0.040 3.868 4.350 -0.736 0.000 0.255 46 T C 1.276 175.150 174.700 -1.376 0.000 1.085 46 T CA 2.201 63.838 62.100 -0.773 0.000 1.109 46 T CB 0.644 69.172 68.868 -0.567 0.000 0.921 46 T HN -0.038 7.784 8.240 -0.412 0.170 0.488 47 I N 0.342 120.340 120.570 -0.953 0.000 3.030 47 I HA -0.064 3.640 4.170 -0.777 0.000 0.270 47 I C 0.353 176.536 176.117 0.109 0.000 1.211 47 I CA 1.073 61.853 61.300 -0.867 0.000 1.479 47 I CB -0.496 36.660 38.000 -1.406 0.000 1.105 47 I HN 0.524 8.081 8.210 -0.691 0.238 0.447 48 Q N -2.680 117.231 119.800 0.183 0.000 2.356 48 Q HA -0.072 4.815 4.340 0.912 0.000 0.205 48 Q C -1.230 175.037 176.000 0.445 0.000 0.901 48 Q CA -1.621 54.528 55.803 0.577 0.000 0.938 48 Q CB 1.211 30.164 28.738 0.358 0.000 1.081 48 Q HN 0.288 8.328 8.270 -0.166 0.131 0.517 49 Y N -3.822 116.507 120.300 0.049 0.000 2.852 49 Y HA -0.279 4.257 4.550 -0.024 0.000 0.158 49 Y C 0.357 176.253 175.900 -0.006 0.000 1.687 49 Y CA 0.297 58.399 58.100 0.004 0.000 1.064 49 Y CB -2.878 35.593 38.460 0.017 0.000 1.658 49 Y HN -0.724 7.042 8.280 -0.584 0.163 0.321 50 S N -1.496 114.241 115.700 0.061 0.000 2.602 50 S HA 0.032 4.519 4.470 0.028 0.000 0.240 50 S C -0.414 174.192 174.600 0.011 0.000 0.992 50 S CA -0.654 57.564 58.200 0.030 0.000 0.971 50 S CB 0.635 63.849 63.200 0.023 0.000 0.855 50 S HN 0.325 8.634 8.310 -0.001 0.000 0.481 51 K N 0.222 120.635 120.400 0.021 0.000 2.106 51 K HA 0.285 4.635 4.320 0.050 0.000 0.246 51 K C -0.428 176.217 176.600 0.074 0.000 0.987 51 K CA -0.153 56.160 56.287 0.044 0.000 0.904 51 K CB 0.879 33.401 32.500 0.037 0.000 1.071 51 K HN -0.271 7.934 8.250 0.039 0.068 0.453 52 H N 0.000 119.088 119.070 0.030 0.000 2.539 52 H HA 0.000 4.578 4.556 0.036 0.000 0.296 52 H CA 0.000 56.065 56.048 0.029 0.000 1.023 52 H CB 0.000 29.776 29.762 0.024 0.000 1.292 52 H HN 0.000 8.385 8.280 0.175 0.000 0.496