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 1kj0_6_A DATA FIRST_RESID 1 DATA SEQUENCE EQEcTPGQTK KQDcNTcNcT PTGVWAcTRK GcPPH 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 E HA 0.000 4.369 4.350 0.032 0.000 0.291 1 E C 0.000 176.617 176.600 0.029 0.000 1.382 1 E CA 0.000 56.419 56.400 0.031 0.000 0.976 1 E CB 0.000 29.727 29.700 0.045 0.000 0.812 2 Q N 0.862 120.687 119.800 0.042 0.000 2.281 2 Q HA 0.220 4.577 4.340 0.028 0.000 0.263 2 Q C -1.466 174.574 176.000 0.066 0.000 0.989 2 Q CA 0.476 56.303 55.803 0.040 0.000 0.852 2 Q CB 0.680 29.434 28.738 0.028 0.000 1.337 2 Q HN 0.264 8.565 8.270 0.051 0.000 0.418 3 E N 1.538 121.787 120.200 0.082 0.000 1.631 3 E HA 0.004 4.416 4.350 0.102 0.000 0.211 3 E C -1.784 174.912 176.600 0.161 0.000 1.030 3 E CA 0.184 56.664 56.400 0.133 0.000 1.203 3 E CB 0.739 30.557 29.700 0.196 0.000 4.325 3 E HN 0.372 8.767 8.360 0.057 0.000 0.835 4 c N -1.157 117.507 118.600 0.107 0.000 3.332 4 c HA 0.251 4.863 4.570 0.069 0.000 0.329 4 c C -1.679 172.348 174.090 -0.106 0.000 1.434 4 c CA -0.777 55.569 56.329 0.028 0.000 1.314 4 c CB 1.786 44.330 42.510 0.056 0.000 1.664 4 c HN -0.298 7.971 8.230 0.065 0.000 0.457 5 T N -0.795 113.675 114.554 -0.141 0.000 3.853 5 T HA 0.347 4.906 4.350 -0.170 -0.311 0.296 5 T C -1.706 172.908 174.700 -0.144 0.000 0.928 5 T CA 1.232 63.248 62.100 -0.140 0.000 1.190 5 T CB -1.052 67.772 68.868 -0.073 0.000 1.066 5 T HN -0.018 8.150 8.240 -0.121 0.000 0.458 6 P HA 0.010 4.385 4.420 -0.076 0.000 0.259 6 P C -0.229 177.014 177.300 -0.095 0.000 1.480 6 P CA -0.687 62.366 63.100 -0.078 0.000 0.842 6 P CB -1.020 30.656 31.700 -0.039 0.000 1.513 7 G N 0.519 109.211 108.800 -0.179 0.000 2.686 7 G HA2 -0.382 3.457 3.960 -0.381 0.000 0.211 7 G HA3 -0.382 3.498 3.960 -0.133 0.000 0.211 7 G C -0.244 174.623 174.900 -0.056 0.000 0.829 7 G CA 0.317 45.299 45.100 -0.197 0.000 0.993 7 G HN -0.685 7.340 8.290 -0.241 0.120 0.330 8 Q N 3.344 123.160 119.800 0.026 0.000 2.392 8 Q HA -0.017 4.411 4.340 0.146 0.000 0.203 8 Q C 0.079 176.282 176.000 0.339 0.000 0.917 8 Q CA -0.008 55.950 55.803 0.257 0.000 0.939 8 Q CB 1.064 30.069 28.738 0.444 0.000 1.063 8 Q HN -0.009 8.140 8.270 -0.201 0.000 0.516 9 T N -6.355 108.435 114.554 0.393 0.000 0.844 9 T HA -0.456 4.112 4.350 0.363 0.000 0.740 9 T C -0.673 174.178 174.700 0.252 0.000 0.987 9 T CA 0.868 63.161 62.100 0.322 0.000 3.913 9 T CB -0.962 67.998 68.868 0.153 0.000 2.211 9 T HN -0.341 8.014 8.240 0.287 0.057 0.385 10 K N 7.614 128.127 120.400 0.189 0.000 2.520 10 K HA 0.099 4.369 4.320 -0.083 0.000 0.256 10 K C 0.087 176.678 176.600 -0.015 0.000 1.033 10 K CA -0.762 55.488 56.287 -0.061 0.000 1.007 10 K CB 1.117 33.428 32.500 -0.315 0.000 1.330 10 K HN -0.147 8.311 8.250 0.346 0.000 0.507 11 K N -1.104 119.264 120.400 -0.052 0.000 2.403 11 K HA -0.014 4.304 4.320 -0.002 0.000 0.199 11 K C 0.646 177.229 176.600 -0.029 0.000 1.199 11 K CA 0.506 56.779 56.287 -0.024 0.000 0.924 11 K CB 0.549 33.032 32.500 -0.028 0.000 1.137 11 K HN 0.086 8.279 8.250 -0.096 0.000 0.510 12 Q N 0.709 120.476 119.800 -0.055 0.000 1.715 12 Q HA -0.373 3.934 4.340 -0.056 0.000 0.433 12 Q C -0.510 175.482 176.000 -0.014 0.000 0.895 12 Q CA 1.859 57.636 55.803 -0.043 0.000 0.712 12 Q CB -0.026 28.689 28.738 -0.038 0.000 4.301 12 Q HN 0.047 8.267 8.270 -0.083 0.000 0.726 13 D N -2.389 118.013 120.400 0.004 0.000 3.208 13 D HA 0.149 4.802 4.640 0.023 0.000 0.193 13 D C 0.401 176.719 176.300 0.030 0.000 1.283 13 D CA 0.315 54.331 54.000 0.027 0.000 1.473 13 D CB 0.302 41.134 40.800 0.052 0.000 1.040 13 D HN 0.249 8.620 8.370 0.001 0.000 0.173 14 c N -0.768 117.852 118.600 0.034 0.000 2.576 14 c HA 0.015 4.603 4.570 0.030 0.000 0.267 14 c C -0.696 173.408 174.090 0.022 0.000 1.364 14 c CA -0.210 56.135 56.329 0.027 0.000 1.723 14 c CB -1.412 41.112 42.510 0.023 0.000 1.778 14 c HN 0.068 8.320 8.230 0.036 0.000 0.572 15 N N 0.172 118.884 118.700 0.021 0.000 2.461 15 N HA 0.183 4.939 4.740 0.027 0.000 0.284 15 N C -1.400 174.126 175.510 0.028 0.000 1.049 15 N CA -1.029 52.035 53.050 0.024 0.000 0.889 15 N CB 2.226 40.725 38.487 0.021 0.000 1.365 15 N HN -0.568 7.885 8.380 0.018 -0.062 0.499 16 T N 4.020 118.598 114.554 0.041 0.000 2.897 16 T HA 0.083 4.457 4.350 0.041 0.000 0.294 16 T C -0.913 173.845 174.700 0.096 0.000 1.004 16 T CA 0.485 62.620 62.100 0.057 0.000 1.106 16 T CB 1.147 70.053 68.868 0.062 0.000 0.949 16 T HN 0.216 8.481 8.240 0.041 0.000 0.520 17 c N 4.952 123.630 118.600 0.130 0.000 2.265 17 c HA 0.181 4.889 4.570 0.229 0.000 0.332 17 c C -0.934 173.478 174.090 0.537 0.000 1.248 17 c CA -0.238 56.256 56.329 0.275 0.000 1.727 17 c CB 0.895 43.464 42.510 0.098 0.000 2.348 17 c HN 0.549 8.831 8.230 0.086 0.000 0.519 18 N N 5.418 124.339 118.700 0.368 0.000 2.434 18 N HA 0.254 5.098 4.740 0.175 0.000 0.272 18 N C -1.616 173.827 175.510 -0.112 0.000 1.040 18 N CA -0.061 53.088 53.050 0.166 0.000 0.956 18 N CB 2.173 40.696 38.487 0.061 0.000 1.108 18 N HN 0.385 8.927 8.380 0.271 0.000 0.481 19 c N 5.177 123.383 118.600 -0.656 0.000 2.350 19 c HA 0.364 4.035 4.570 -1.498 0.000 0.348 19 c C -0.785 172.945 174.090 -0.600 0.000 1.260 19 c CA -1.811 53.736 56.329 -1.303 0.000 1.966 19 c CB 0.277 41.488 42.510 -2.166 0.000 2.380 19 c HN 0.557 8.513 8.230 -0.457 0.000 0.535 20 T N 6.628 120.898 114.554 -0.473 0.000 2.892 20 T HA 0.349 4.572 4.350 -0.213 0.000 0.280 20 T C -1.113 173.452 174.700 -0.224 0.000 1.004 20 T CA -2.669 59.276 62.100 -0.258 0.000 0.950 20 T CB -0.250 68.511 68.868 -0.178 0.000 1.309 20 T HN -0.219 7.691 8.240 -0.550 0.000 0.592 21 P HA 0.028 4.447 4.420 -0.112 -0.066 0.237 21 P C -1.255 175.989 177.300 -0.094 0.000 1.723 21 P CA 0.368 63.403 63.100 -0.107 0.000 0.882 21 P CB -1.606 30.049 31.700 -0.075 0.000 1.810 22 T N -1.348 113.133 114.554 -0.121 0.000 5.303 22 T HA 0.004 4.319 4.350 -0.059 0.000 0.327 22 T C -0.042 174.600 174.700 -0.096 0.000 0.894 22 T CA 0.159 62.209 62.100 -0.082 0.000 0.495 22 T CB 0.370 69.203 68.868 -0.059 0.000 0.575 22 T HN -0.296 7.721 8.240 -0.176 0.117 0.269 23 G N 3.843 112.537 108.800 -0.176 0.000 2.581 23 G HA2 -0.422 3.265 3.960 -0.454 0.000 0.291 23 G HA3 -0.422 3.526 3.960 -0.019 0.000 0.291 23 G C -0.519 174.286 174.900 -0.159 0.000 1.277 23 G CA 0.468 45.447 45.100 -0.202 0.000 0.959 23 G HN -0.564 7.532 8.290 -0.217 0.063 0.554 24 V N -6.270 113.703 119.914 0.098 0.000 0.378 24 V HA -0.375 3.865 4.120 0.201 0.000 0.091 24 V C -0.546 175.723 176.094 0.292 0.000 2.785 24 V CA 1.635 64.033 62.300 0.164 0.000 3.834 24 V CB -0.801 31.047 31.823 0.042 0.000 1.090 24 V HN 0.416 9.042 8.190 0.246 -0.289 1.145 25 W N -4.553 116.748 121.300 0.002 0.000 2.637 25 W HA -0.393 4.553 4.660 0.002 -0.285 0.195 25 W C -0.089 176.431 176.519 0.002 0.000 0.648 25 W CA 1.347 58.693 57.345 0.002 0.000 0.635 25 W CB -1.295 28.167 29.460 0.002 0.000 1.261 25 W HN -0.942 6.887 8.180 -0.384 0.121 0.367 26 A N -2.853 120.135 122.820 0.281 0.000 1.485 26 A HA 0.012 4.407 4.320 0.124 0.000 0.211 26 A C -1.114 176.546 177.584 0.127 0.000 1.759 26 A CA 0.165 52.291 52.037 0.147 0.000 1.385 26 A CB 1.326 20.380 19.000 0.090 0.000 1.293 26 A HN 0.059 8.438 8.150 0.382 0.000 0.400 27 c N -0.264 118.418 118.600 0.137 0.000 0.623 27 c HA -0.262 4.645 4.570 0.100 -0.277 0.099 27 c C 0.917 175.044 174.090 0.061 0.000 0.315 27 c CA 0.344 56.730 56.329 0.095 0.000 1.710 27 c CB -1.544 41.011 42.510 0.075 0.000 2.973 27 c HN 0.064 8.395 8.230 0.167 0.000 0.988 28 T N 5.630 120.215 114.554 0.050 0.000 2.729 28 T HA 0.088 4.459 4.350 0.034 0.000 0.298 28 T C -1.320 173.396 174.700 0.028 0.000 1.013 28 T CA -0.397 61.724 62.100 0.035 0.000 0.957 28 T CB 0.987 69.874 68.868 0.032 0.000 1.130 28 T HN 0.500 8.773 8.240 0.055 0.000 0.526 29 R N -3.151 117.362 120.500 0.021 0.000 2.772 29 R HA 0.214 4.563 4.340 0.015 0.000 0.288 29 R C -1.096 175.211 176.300 0.012 0.000 1.365 29 R CA -0.268 55.842 56.100 0.016 0.000 1.023 29 R CB 0.317 30.625 30.300 0.014 0.000 1.261 29 R HN 0.140 8.422 8.270 0.020 0.000 0.422 30 K N 2.465 122.871 120.400 0.011 0.000 2.464 30 K HA 0.174 4.498 4.320 0.007 0.000 0.206 30 K C -0.287 176.316 176.600 0.005 0.000 1.186 30 K CA 0.011 56.303 56.287 0.008 0.000 0.990 30 K CB 1.235 33.741 32.500 0.009 0.000 1.003 30 K HN 0.652 8.909 8.250 0.012 0.000 0.562 31 G N -1.538 107.264 108.800 0.004 0.000 2.318 31 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.302 31 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.302 31 G C -2.554 172.346 174.900 -0.001 0.000 1.633 31 G CA -0.404 44.695 45.100 -0.001 0.000 0.965 31 G HN -0.469 7.825 8.290 0.006 0.000 0.698 32 c N 3.246 121.841 118.600 -0.009 0.000 2.679 32 c HA 0.295 4.865 4.570 -0.000 0.000 0.354 32 c C -2.274 171.796 174.090 -0.034 0.000 1.067 32 c CA -2.161 54.162 56.329 -0.011 0.000 1.317 32 c CB -0.216 42.290 42.510 -0.006 0.000 1.843 32 c HN 0.128 8.350 8.230 -0.014 0.000 0.459 33 P HA 0.319 4.703 4.420 -0.060 0.000 0.274 33 P C -1.583 175.638 177.300 -0.131 0.000 1.256 33 P CA -1.377 61.688 63.100 -0.058 0.000 0.795 33 P CB -0.374 31.309 31.700 -0.028 0.000 1.038 34 P HA 0.053 4.089 4.420 -0.640 0.000 0.235 34 P C -0.901 176.187 177.300 -0.353 0.000 1.765 34 P CA -0.155 62.700 63.100 -0.408 0.000 1.034 34 P CB -1.706 29.850 31.700 -0.239 0.000 1.984 35 H N 0.000 119.068 119.070 -0.004 0.000 0.000 35 H HA 0.000 4.554 4.556 -0.004 0.000 0.000 35 H CA 0.000 56.046 56.048 -0.004 0.000 0.000 35 H CB 0.000 29.759 29.762 -0.004 0.000 0.000 35 H HN 0.000 8.107 8.280 -0.198 0.054 0.000