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 2w9v_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMDcTTGPcc RQcKLKPAGT TcWRTSVSSH YcTGRScEcP SYPG 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 A HA 0.000 4.322 4.320 0.004 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 M N -0.405 119.197 119.600 0.004 0.000 2.616 2 M HA 0.039 4.521 4.480 0.003 0.000 0.194 2 M C -1.460 174.842 176.300 0.003 0.000 1.946 2 M CA -0.022 55.280 55.300 0.003 0.000 1.196 2 M CB 1.005 33.607 32.600 0.003 0.000 1.356 2 M HN -0.508 7.785 8.290 0.004 0.000 0.599 3 D N 2.785 123.187 120.400 0.003 0.000 2.368 3 D HA -0.012 4.629 4.640 0.003 0.000 0.268 3 D C 0.343 176.645 176.300 0.004 0.000 1.298 3 D CA 1.106 55.108 54.000 0.003 0.000 0.938 3 D CB 0.025 40.827 40.800 0.003 0.000 1.101 3 D HN 0.017 8.389 8.370 0.003 0.000 0.509 4 c N 1.357 119.959 118.600 0.004 0.000 2.467 4 c HA -0.038 4.675 4.570 0.005 -0.140 0.279 4 c C -1.117 172.975 174.090 0.005 0.000 1.347 4 c CA 0.283 56.615 56.329 0.004 0.000 1.748 4 c CB 0.476 42.988 42.510 0.004 0.000 1.977 4 c HN 0.119 8.351 8.230 0.003 0.000 0.501 5 T N -1.979 112.577 114.554 0.003 0.000 2.626 5 T HA -0.299 4.052 4.350 0.001 0.000 0.494 5 T C -1.918 172.784 174.700 0.003 0.000 0.803 5 T CA 0.193 62.295 62.100 0.003 0.000 2.618 5 T CB -0.352 68.519 68.868 0.005 0.000 1.693 5 T HN -0.252 7.970 8.240 0.003 0.020 0.539 6 T N 2.306 116.861 114.554 0.001 0.000 2.922 6 T HA 0.038 4.390 4.350 0.002 0.000 0.285 6 T C 0.115 174.815 174.700 -0.001 0.000 1.005 6 T CA -0.499 61.602 62.100 0.001 0.000 1.061 6 T CB 0.894 69.761 68.868 -0.000 0.000 1.007 6 T HN -0.094 8.146 8.240 -0.000 0.000 0.502 7 G N 2.422 111.222 108.800 -0.000 0.000 2.350 7 G HA2 0.023 3.981 3.960 -0.005 0.000 0.276 7 G HA3 0.023 3.981 3.960 -0.004 0.000 0.276 7 G C -2.035 172.866 174.900 0.001 0.000 1.313 7 G CA -0.063 45.035 45.100 -0.002 0.000 0.903 7 G HN -0.624 7.667 8.290 0.002 0.000 0.490 8 P HA -0.020 4.405 4.420 0.008 0.000 0.217 8 P C -0.794 176.514 177.300 0.012 0.000 1.154 8 P CA 1.303 64.407 63.100 0.007 0.000 0.841 8 P CB 0.615 32.319 31.700 0.007 0.000 0.790 9 c N 1.259 119.867 118.600 0.012 0.000 2.694 9 c HA 0.184 4.769 4.570 0.025 0.000 0.517 9 c C -1.647 172.453 174.090 0.018 0.000 1.184 9 c CA -0.834 55.507 56.329 0.020 0.000 1.476 9 c CB -2.986 39.538 42.510 0.023 0.000 1.743 9 c HN -0.210 8.024 8.230 0.006 0.000 0.612 10 c N 1.568 120.178 118.600 0.016 0.000 2.535 10 c HA 0.381 5.131 4.570 0.015 -0.170 0.319 10 c C -0.575 173.524 174.090 0.014 0.000 1.171 10 c CA -1.440 54.898 56.329 0.014 0.000 1.394 10 c CB 3.323 45.838 42.510 0.009 0.000 1.990 10 c HN -0.258 7.921 8.230 0.015 0.059 0.466 11 R N 4.642 125.151 120.500 0.015 0.000 4.154 11 R HA -0.089 4.260 4.340 0.015 0.000 0.186 11 R C 0.067 176.374 176.300 0.011 0.000 1.750 11 R CA 0.505 56.613 56.100 0.014 0.000 1.431 11 R CB -1.663 28.646 30.300 0.015 0.000 1.383 11 R HN 0.680 8.914 8.270 0.015 0.045 0.788 12 Q N -1.128 118.678 119.800 0.010 0.000 2.117 12 Q HA -0.430 3.914 4.340 0.007 0.000 0.177 12 Q C -0.946 175.058 176.000 0.007 0.000 2.920 12 Q CA 3.442 59.249 55.803 0.008 0.000 0.193 12 Q CB -1.569 27.173 28.738 0.008 0.000 0.212 12 Q HN 0.430 8.652 8.270 0.011 0.054 0.373 13 c N 1.382 119.986 118.600 0.007 0.000 3.144 13 c HA 0.289 4.862 4.570 0.005 0.000 0.253 13 c C -1.857 172.237 174.090 0.007 0.000 2.010 13 c CA -0.879 55.454 56.329 0.006 0.000 1.698 13 c CB -0.062 42.451 42.510 0.005 0.000 3.346 13 c HN 0.201 8.378 8.230 0.008 0.058 0.449 14 K N -3.081 117.324 120.400 0.008 0.000 2.571 14 K HA 0.282 4.689 4.320 0.008 -0.082 0.289 14 K C -1.772 174.835 176.600 0.012 0.000 1.028 14 K CA -1.601 54.692 56.287 0.009 0.000 0.895 14 K CB 4.390 36.896 32.500 0.010 0.000 1.534 14 K HN -0.435 7.739 8.250 0.009 0.081 0.421 15 L N 1.277 122.508 121.223 0.013 0.000 2.418 15 L HA -0.136 4.213 4.340 0.015 0.000 0.274 15 L C 0.143 177.025 176.870 0.020 0.000 1.135 15 L CA -0.063 54.787 54.840 0.016 0.000 0.870 15 L CB 0.431 42.500 42.059 0.017 0.000 1.154 15 L HN 0.316 8.554 8.230 0.012 0.000 0.462 16 K N 6.826 127.239 120.400 0.023 0.000 2.448 16 K HA 0.012 4.348 4.320 0.026 0.000 0.278 16 K C -1.613 175.007 176.600 0.034 0.000 1.009 16 K CA -1.697 54.607 56.287 0.029 0.000 0.995 16 K CB 0.424 32.943 32.500 0.032 0.000 0.917 16 K HN -0.088 8.174 8.250 0.021 0.000 0.481 17 P HA -0.010 4.429 4.420 0.033 0.000 0.268 17 P C -0.948 176.382 177.300 0.050 0.000 1.205 17 P CA -0.559 62.563 63.100 0.037 0.000 0.771 17 P CB 1.064 32.783 31.700 0.032 0.000 0.858 18 A N 2.231 125.081 122.820 0.050 0.000 2.561 18 A HA -0.462 3.968 4.320 0.079 -0.063 0.234 18 A C 0.643 178.270 177.584 0.071 0.000 1.055 18 A CA 1.171 53.247 52.037 0.065 0.000 0.756 18 A CB -0.009 19.023 19.000 0.054 0.000 0.986 18 A HN 0.178 8.352 8.150 0.041 0.000 0.505 19 G N 2.212 111.079 108.800 0.112 0.000 2.231 19 G HA2 -0.259 3.743 3.960 0.070 0.000 0.206 19 G HA3 -0.259 3.765 3.960 0.107 0.000 0.206 19 G C -0.350 174.695 174.900 0.243 0.000 0.996 19 G CA -0.242 44.937 45.100 0.131 0.000 0.645 19 G HN 0.885 9.115 8.290 0.138 0.144 0.498 20 T N 6.619 121.279 114.554 0.177 0.000 2.752 20 T HA -0.022 4.417 4.350 0.149 0.000 0.295 20 T C 0.206 174.992 174.700 0.143 0.000 0.923 20 T CA 0.763 62.951 62.100 0.147 0.000 1.112 20 T CB -0.210 68.711 68.868 0.087 0.000 0.884 20 T HN -0.577 7.678 8.240 0.135 0.066 0.525 21 T N 4.890 119.502 114.554 0.096 0.000 2.932 21 T HA -0.184 4.197 4.350 -0.195 -0.148 0.312 21 T C 0.343 175.030 174.700 -0.023 0.000 1.071 21 T CA 0.314 62.360 62.100 -0.090 0.000 1.128 21 T CB 0.222 68.963 68.868 -0.211 0.000 0.984 21 T HN 0.285 8.602 8.240 0.128 0.000 0.549 22 c N 0.197 118.794 118.600 -0.005 0.000 3.809 22 c HA 0.387 4.983 4.570 0.045 0.000 0.342 22 c C -1.439 172.766 174.090 0.191 0.000 2.837 22 c CA -1.474 54.894 56.329 0.064 0.000 1.561 22 c CB 0.265 42.808 42.510 0.054 0.000 3.062 22 c HN 0.164 8.370 8.230 -0.038 0.000 0.382 23 W N 1.440 122.651 121.300 -0.149 0.000 1.193 23 W HA 0.005 4.575 4.660 -0.149 0.000 0.326 23 W C -2.677 173.706 176.519 -0.226 0.000 0.989 23 W CA 0.069 57.307 57.345 -0.178 0.000 0.940 23 W CB 1.461 30.804 29.460 -0.195 0.000 0.957 23 W HN -0.043 8.145 8.180 0.014 0.000 0.400 24 R N 2.990 123.244 120.500 -0.410 0.000 2.388 24 R HA 0.372 4.481 4.340 -0.609 -0.135 0.314 24 R C -1.468 174.550 176.300 -0.470 0.000 0.959 24 R CA -1.395 54.416 56.100 -0.481 0.000 0.851 24 R CB 1.925 32.044 30.300 -0.301 0.000 1.168 24 R HN -0.220 7.921 8.270 -0.216 0.000 0.472 25 T N 1.529 115.728 114.554 -0.592 0.000 2.676 25 T HA 0.219 4.382 4.350 -0.313 0.000 0.269 25 T C 1.146 175.670 174.700 -0.294 0.000 0.952 25 T CA -2.373 59.469 62.100 -0.430 0.000 1.040 25 T CB 1.341 69.885 68.868 -0.541 0.000 1.352 25 T HN 0.153 7.816 8.240 -0.721 0.144 0.554 26 S N -0.293 115.280 115.700 -0.212 0.000 2.400 26 S HA -0.109 4.287 4.470 -0.123 0.000 0.232 26 S C 0.016 174.531 174.600 -0.142 0.000 1.025 26 S CA 2.850 60.965 58.200 -0.142 0.000 0.993 26 S CB 0.001 63.140 63.200 -0.100 0.000 0.808 26 S HN 0.391 8.579 8.310 -0.203 0.000 0.478 27 V N -1.948 117.855 119.914 -0.185 0.000 2.925 27 V HA 0.227 4.279 4.120 -0.113 0.000 0.361 27 V C -1.680 174.279 176.094 -0.225 0.000 1.361 27 V CA -1.035 61.175 62.300 -0.150 0.000 1.184 27 V CB 0.075 31.844 31.823 -0.090 0.000 1.245 27 V HN -0.676 7.345 8.190 -0.237 0.027 0.575 28 S N 0.232 115.708 115.700 -0.373 0.000 2.556 28 S HA 0.257 4.489 4.470 -0.397 0.000 0.271 28 S C -2.064 172.222 174.600 -0.524 0.000 1.135 28 S CA -0.595 57.254 58.200 -0.586 0.000 0.858 28 S CB 1.748 64.204 63.200 -1.239 0.000 1.114 28 S HN -0.517 7.466 8.310 -0.355 0.113 0.468 29 S N 1.978 117.416 115.700 -0.437 0.000 2.486 29 S HA 0.158 4.473 4.470 -0.382 -0.074 0.184 29 S C -1.934 172.685 174.600 0.031 0.000 0.774 29 S CA 0.071 58.121 58.200 -0.251 0.000 0.995 29 S CB 0.703 63.836 63.200 -0.112 0.000 1.427 29 S HN 0.263 8.292 8.310 -0.468 0.000 0.398 30 H N 3.482 122.424 119.070 -0.214 0.000 2.858 30 H HA 0.692 5.344 4.556 0.160 0.000 0.318 30 H C -1.189 173.925 175.328 -0.358 0.000 1.419 30 H CA -1.829 54.199 56.048 -0.034 0.000 1.373 30 H CB 3.657 33.530 29.762 0.184 0.000 1.915 30 H HN -0.020 8.036 8.280 -0.184 0.114 0.704 31 Y N -4.347 116.075 120.300 0.204 0.000 2.644 31 Y HA 0.082 4.702 4.550 0.118 0.000 0.338 31 Y C -1.174 174.777 175.900 0.085 0.000 1.119 31 Y CA -0.845 57.327 58.100 0.120 0.000 1.060 31 Y CB 3.640 42.153 38.460 0.088 0.000 1.294 31 Y HN 0.041 8.565 8.280 0.406 0.000 0.472 32 c N -1.105 117.635 118.600 0.232 0.000 2.459 32 c HA 0.183 4.812 4.570 0.098 0.000 0.374 32 c C 0.659 174.832 174.090 0.139 0.000 1.241 32 c CA 0.235 56.645 56.329 0.136 0.000 2.352 32 c CB 1.562 44.131 42.510 0.099 0.000 2.490 32 c HN 0.294 8.648 8.230 0.265 0.035 0.583 33 T N 2.080 116.703 114.554 0.114 0.000 3.186 33 T HA 0.071 4.490 4.350 0.115 0.000 0.257 33 T C 0.110 174.857 174.700 0.077 0.000 1.029 33 T CA -1.386 60.783 62.100 0.114 0.000 0.916 33 T CB -0.364 68.598 68.868 0.157 0.000 1.041 33 T HN 0.602 8.897 8.240 0.092 0.000 0.562 34 G N 0.235 109.075 108.800 0.066 0.000 2.296 34 G HA2 -0.281 3.747 3.960 0.044 0.000 0.282 34 G HA3 -0.281 3.970 3.960 0.045 -0.264 0.282 34 G C -0.029 174.896 174.900 0.042 0.000 1.014 34 G CA 1.217 46.346 45.100 0.049 0.000 0.812 34 G HN 0.076 8.331 8.290 0.073 0.079 0.508 35 R N -2.274 118.254 120.500 0.047 0.000 2.257 35 R HA 0.077 4.437 4.340 0.034 0.000 0.195 35 R C -1.559 174.760 176.300 0.032 0.000 0.921 35 R CA 0.643 56.767 56.100 0.041 0.000 1.069 35 R CB 1.443 31.775 30.300 0.053 0.000 1.115 35 R HN 0.212 8.475 8.270 0.055 0.040 0.571 36 S N -3.415 112.304 115.700 0.031 0.000 2.579 36 S HA 0.327 4.806 4.470 0.016 0.000 0.272 36 S C -1.276 173.332 174.600 0.013 0.000 1.141 36 S CA -0.874 57.337 58.200 0.018 0.000 0.843 36 S CB 2.716 65.924 63.200 0.013 0.000 1.122 36 S HN -0.763 7.570 8.310 0.037 0.000 0.468 37 c N 0.368 118.972 118.600 0.006 0.000 2.446 37 c HA 0.018 4.834 4.570 0.010 -0.239 0.279 37 c C 0.266 174.352 174.090 -0.007 0.000 1.366 37 c CA 0.341 56.672 56.329 0.003 0.000 1.763 37 c CB -0.060 42.450 42.510 0.001 0.000 1.929 37 c HN 0.272 8.505 8.230 0.004 0.000 0.509 38 E N -1.308 118.881 120.200 -0.018 0.000 2.338 38 E HA -0.066 4.258 4.350 -0.044 0.000 0.272 38 E C -1.102 175.466 176.600 -0.053 0.000 1.029 38 E CA -0.273 56.102 56.400 -0.042 0.000 0.872 38 E CB 0.312 29.981 29.700 -0.051 0.000 1.015 38 E HN -0.230 8.094 8.360 -0.014 0.028 0.417 39 c N 5.134 123.690 118.600 -0.074 0.000 2.637 39 c HA 0.177 4.721 4.570 -0.042 0.000 0.418 39 c C -0.964 173.026 174.090 -0.167 0.000 1.319 39 c CA -1.981 54.300 56.329 -0.081 0.000 1.949 39 c CB -0.532 41.947 42.510 -0.052 0.000 2.639 39 c HN 0.391 8.573 8.230 -0.080 0.000 0.594 40 P HA 0.098 4.274 4.420 -0.407 0.000 0.274 40 P C -1.240 175.783 177.300 -0.461 0.000 1.246 40 P CA -0.581 62.193 63.100 -0.544 0.000 0.795 40 P CB 0.902 31.902 31.700 -1.166 0.000 1.006 41 S N -1.070 114.361 115.700 -0.448 0.000 2.582 41 S HA 0.076 4.512 4.470 -0.056 0.000 0.249 41 S C -1.523 173.111 174.600 0.056 0.000 1.072 41 S CA -0.629 57.503 58.200 -0.114 0.000 1.115 41 S CB -0.856 62.316 63.200 -0.046 0.000 0.790 41 S HN 0.286 8.305 8.310 -0.486 0.000 0.459 42 Y N -4.338 115.983 120.300 0.034 0.000 2.571 42 Y HA 0.328 4.835 4.550 -0.072 0.000 0.341 42 Y C -3.253 172.166 175.900 -0.802 0.000 1.076 42 Y CA -4.549 53.427 58.100 -0.207 0.000 1.029 42 Y CB -0.765 37.644 38.460 -0.085 0.000 1.308 42 Y HN -0.830 6.926 8.280 -0.711 0.098 0.461 43 P HA -0.067 3.905 4.420 -0.747 0.000 0.274 43 P C -0.554 176.758 177.300 0.019 0.000 1.246 43 P CA -0.328 62.536 63.100 -0.393 0.000 0.795 43 P CB 0.854 32.541 31.700 -0.023 0.000 1.006 44 G N 0.000 108.885 108.800 0.141 0.000 0.000 44 G HA2 0.000 nan 3.960 nan 0.000 0.000 44 G HA3 0.000 4.048 3.960 0.147 0.000 0.000 44 G CA 0.000 45.170 45.100 0.117 0.000 0.000 44 G HN 0.000 8.432 8.290 0.237 0.000 0.000