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 2em6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMGE KCYKCDVCGK EFSQSSHLQT HQRVHTGEKP SGPSSG 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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 4.490 120.187 115.700 -0.005 0.000 2.815 2 S HA 0.077 4.544 4.470 -0.005 0.000 0.254 2 S C 0.178 174.775 174.600 -0.005 0.000 1.197 2 S CA -0.355 57.841 58.200 -0.006 0.000 1.216 2 S CB -0.819 62.376 63.200 -0.007 0.000 0.871 2 S HN 0.050 8.356 8.310 -0.006 0.000 0.473 3 S N 1.611 117.309 115.700 -0.004 0.000 2.586 3 S HA -0.114 4.354 4.470 -0.004 0.000 0.256 3 S C 0.241 174.839 174.600 -0.004 0.000 1.392 3 S CA 0.666 58.863 58.200 -0.004 0.000 0.983 3 S CB 0.914 64.112 63.200 -0.003 0.000 0.897 3 S HN -0.449 7.742 8.310 -0.004 0.116 0.566 4 G N 0.656 109.454 108.800 -0.003 0.000 2.360 4 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.276 4 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.276 4 G C -1.757 173.141 174.900 -0.002 0.000 1.256 4 G CA -0.433 44.665 45.100 -0.003 0.000 0.890 4 G HN -0.049 8.239 8.290 -0.003 0.000 0.486 5 S N 1.345 117.043 115.700 -0.002 0.000 2.112 5 S HA 0.198 4.667 4.470 -0.002 0.000 0.151 5 S C -1.506 173.092 174.600 -0.002 0.000 1.723 5 S CA 0.198 58.397 58.200 -0.002 0.000 1.263 5 S CB 0.391 63.590 63.200 -0.001 0.000 1.194 5 S HN 0.043 8.352 8.310 -0.003 0.000 0.419 6 S N 2.509 118.207 115.700 -0.002 0.000 2.649 6 S HA 0.239 4.708 4.470 -0.002 0.000 0.274 6 S C -0.405 174.194 174.600 -0.002 0.000 1.176 6 S CA 0.384 58.582 58.200 -0.003 0.000 0.988 6 S CB 1.975 65.173 63.200 -0.004 0.000 1.071 6 S HN -0.097 8.212 8.310 -0.003 0.000 0.478 7 G N 1.547 110.346 108.800 -0.001 0.000 2.971 7 G HA2 0.272 4.232 3.960 -0.001 0.000 0.235 7 G HA3 0.272 4.233 3.960 0.001 0.000 0.235 7 G C -0.820 174.080 174.900 0.000 0.000 1.351 7 G CA -0.681 44.419 45.100 -0.000 0.000 1.039 7 G HN -0.146 8.143 8.290 -0.001 0.000 0.563 8 M N -0.720 118.881 119.600 0.002 0.000 2.253 8 M HA -0.257 4.227 4.480 0.006 0.000 0.199 8 M C -0.290 176.011 176.300 0.002 0.000 0.342 8 M CA -0.007 55.294 55.300 0.003 0.000 0.417 8 M CB -0.920 31.682 32.600 0.003 0.000 1.338 8 M HN 0.029 8.320 8.290 0.003 0.000 0.920 9 G N -1.011 107.788 108.800 -0.000 0.000 2.800 9 G HA2 0.176 4.134 3.960 -0.005 0.000 0.340 9 G HA3 0.176 4.131 3.960 -0.008 0.000 0.340 9 G C -0.301 174.595 174.900 -0.007 0.000 1.089 9 G CA -0.815 44.282 45.100 -0.005 0.000 1.144 9 G HN -0.019 8.263 8.290 0.000 0.008 0.461 10 E N 4.567 124.766 120.200 -0.001 0.000 2.416 10 E HA 0.058 4.415 4.350 0.013 0.000 0.254 10 E C -0.593 175.992 176.600 -0.025 0.000 1.241 10 E CA -0.275 56.128 56.400 0.004 0.000 0.969 10 E CB 0.652 30.366 29.700 0.023 0.000 0.999 10 E HN -0.021 8.340 8.360 0.002 0.000 0.481 11 K N -0.749 119.622 120.400 -0.048 0.000 2.385 11 K HA 0.219 4.482 4.320 -0.093 0.000 0.248 11 K C -0.462 176.081 176.600 -0.096 0.000 0.955 11 K CA -1.178 55.032 56.287 -0.129 0.000 0.816 11 K CB 2.275 34.601 32.500 -0.290 0.000 1.250 11 K HN 0.297 8.543 8.250 -0.007 0.000 0.434 12 C N 3.410 122.661 119.300 -0.081 0.000 2.400 12 C HA 0.129 4.621 4.460 0.054 0.000 0.457 12 C C -0.328 174.678 174.990 0.025 0.000 1.020 12 C CA -0.961 58.057 59.018 -0.001 0.000 1.258 12 C CB -1.776 25.961 27.740 -0.003 0.000 1.532 12 C HN 0.592 8.766 8.230 -0.094 0.000 0.537 13 Y N 4.852 125.201 120.300 0.082 0.000 2.854 13 Y HA -0.397 4.206 4.550 0.089 0.000 0.372 13 Y C -0.950 175.061 175.900 0.184 0.000 1.330 13 Y CA 1.046 59.219 58.100 0.122 0.000 1.765 13 Y CB -0.866 37.675 38.460 0.133 0.000 1.277 13 Y HN -0.149 8.243 8.280 0.241 0.033 0.498 14 K N 5.178 125.717 120.400 0.230 0.000 2.118 14 K HA 0.544 5.151 4.320 0.213 -0.159 0.254 14 K C -1.186 175.553 176.600 0.231 0.000 0.961 14 K CA -2.065 54.339 56.287 0.196 0.000 0.876 14 K CB 3.185 35.738 32.500 0.089 0.000 1.077 14 K HN -0.176 8.155 8.250 0.135 0.000 0.440 15 C N 5.495 124.941 119.300 0.243 0.000 2.347 15 C HA 0.175 4.798 4.460 0.271 0.000 0.353 15 C C -0.758 174.329 174.990 0.161 0.000 1.273 15 C CA -1.197 57.981 59.018 0.267 0.000 1.861 15 C CB 0.674 28.663 27.740 0.415 0.000 2.420 15 C HN 0.587 8.830 8.230 0.207 0.112 0.542 16 D N 9.038 129.511 120.400 0.123 0.000 2.881 16 D HA 0.072 4.744 4.640 0.054 0.000 0.240 16 D C -0.906 175.405 176.300 0.019 0.000 1.249 16 D CA 1.157 55.194 54.000 0.062 0.000 0.839 16 D CB -1.269 39.562 40.800 0.051 0.000 1.042 16 D HN 0.564 9.019 8.370 0.142 0.000 0.475 17 V N -1.691 118.221 119.914 -0.004 0.000 3.177 17 V HA 0.087 4.129 4.120 -0.129 0.000 0.219 17 V C 0.206 176.201 176.094 -0.165 0.000 1.344 17 V CA 1.585 63.788 62.300 -0.161 0.000 1.324 17 V CB 1.759 33.324 31.823 -0.430 0.000 1.165 17 V HN -0.315 7.812 8.190 0.063 0.100 0.510 18 C N -1.856 117.415 119.300 -0.048 0.000 2.478 18 C HA 0.341 4.798 4.460 -0.004 0.000 0.397 18 C C 0.332 175.366 174.990 0.073 0.000 1.360 18 C CA -0.848 58.199 59.018 0.049 0.000 2.191 18 C CB 2.228 30.109 27.740 0.235 0.000 2.654 18 C HN -0.137 8.133 8.230 0.066 0.000 0.548 19 G N 1.340 110.198 108.800 0.097 0.000 2.610 19 G HA2 -0.269 3.812 3.960 0.049 0.000 0.136 19 G HA3 -0.269 3.711 3.960 0.032 0.000 0.136 19 G C -1.557 173.353 174.900 0.016 0.000 1.070 19 G CA -0.391 44.740 45.100 0.051 0.000 0.812 19 G HN -0.375 8.008 8.290 0.154 0.000 0.495 20 K N -0.972 119.438 120.400 0.015 0.000 2.280 20 K HA 0.358 4.564 4.320 -0.191 0.000 0.234 20 K C -1.970 174.532 176.600 -0.162 0.000 1.028 20 K CA -1.537 54.652 56.287 -0.162 0.000 0.882 20 K CB 2.816 35.108 32.500 -0.346 0.000 1.194 20 K HN -0.289 8.023 8.250 0.103 0.000 0.458 21 E N 0.203 120.134 120.200 -0.449 0.000 2.321 21 E HA 0.631 5.193 4.350 0.035 -0.191 0.281 21 E C -0.984 175.302 176.600 -0.523 0.000 0.910 21 E CA -0.736 55.513 56.400 -0.251 0.000 0.770 21 E CB 2.875 32.505 29.700 -0.117 0.000 1.225 21 E HN 0.062 7.997 8.360 -0.708 0.000 0.417 22 F N 2.967 122.956 119.950 0.066 0.000 2.654 22 F HA 0.423 4.988 4.527 0.062 0.000 0.334 22 F C -0.347 175.495 175.800 0.070 0.000 1.078 22 F CA -1.863 56.180 58.000 0.073 0.000 0.986 22 F CB 2.610 41.669 39.000 0.098 0.000 1.362 22 F HN 0.729 9.288 8.300 0.432 0.000 0.498 23 S N -0.509 115.307 115.700 0.194 0.000 2.412 23 S HA -0.028 4.513 4.470 0.119 0.000 0.223 23 S C 0.317 174.946 174.600 0.049 0.000 1.048 23 S CA 1.154 59.402 58.200 0.080 0.000 0.954 23 S CB 0.864 64.056 63.200 -0.012 0.000 0.840 23 S HN 0.363 8.792 8.310 0.198 0.000 0.503 24 Q N 1.132 120.836 119.800 -0.161 0.000 2.230 24 Q HA 0.171 4.447 4.340 -0.106 0.000 0.253 24 Q C 0.360 176.150 176.000 -0.351 0.000 0.919 24 Q CA -0.544 55.119 55.803 -0.233 0.000 0.908 24 Q CB 1.387 29.888 28.738 -0.395 0.000 1.245 24 Q HN -0.022 8.060 8.270 -0.313 0.000 0.437 25 S N 3.037 118.369 115.700 -0.613 0.000 2.359 25 S HA -0.418 2.700 4.470 -2.252 0.000 0.224 25 S C 1.843 176.110 174.600 -0.555 0.000 1.035 25 S CA 4.018 61.509 58.200 -1.182 0.000 1.018 25 S CB -0.125 62.524 63.200 -0.919 0.000 0.876 25 S HN 0.637 8.722 8.310 -0.375 0.000 0.448 26 S N 1.331 116.857 115.700 -0.289 0.000 2.369 26 S HA -0.313 4.060 4.470 -0.162 0.000 0.225 26 S C 1.849 176.369 174.600 -0.134 0.000 1.043 26 S CA 3.507 61.618 58.200 -0.148 0.000 1.074 26 S CB -0.843 62.334 63.200 -0.038 0.000 0.962 26 S HN 0.397 8.554 8.310 -0.254 0.000 0.433 27 H N 1.262 120.167 119.070 -0.274 0.000 2.272 27 H HA -0.334 4.087 4.556 -0.225 0.000 0.289 27 H C 2.646 177.502 175.328 -0.788 0.000 1.100 27 H CA 2.706 58.547 56.048 -0.345 0.000 1.209 27 H CB -0.148 29.535 29.762 -0.132 0.000 1.348 27 H HN -0.142 8.216 8.280 0.131 0.000 0.481 28 L N -1.309 119.420 121.223 -0.823 0.000 1.989 28 L HA -0.378 2.743 4.340 -2.032 0.000 0.211 28 L C 1.448 178.076 176.870 -0.402 0.000 1.071 28 L CA 3.230 57.492 54.840 -0.962 0.000 0.749 28 L CB -0.479 41.370 42.059 -0.350 0.000 0.890 28 L HN -0.644 7.281 8.230 -0.508 0.000 0.431 29 Q N -2.205 117.431 119.800 -0.273 0.000 2.096 29 Q HA -0.465 3.817 4.340 -0.097 0.000 0.208 29 Q C 2.850 178.764 176.000 -0.144 0.000 0.993 29 Q CA 3.502 59.212 55.803 -0.154 0.000 0.862 29 Q CB -0.206 28.449 28.738 -0.137 0.000 0.915 29 Q HN 0.002 8.082 8.270 -0.317 0.000 0.416 30 T N 0.463 114.913 114.554 -0.175 0.000 2.746 30 T HA -0.405 3.874 4.350 -0.118 0.000 0.267 30 T C 1.836 176.451 174.700 -0.141 0.000 1.039 30 T CA 4.566 66.580 62.100 -0.145 0.000 1.142 30 T CB 0.035 68.815 68.868 -0.146 0.000 0.866 30 T HN 0.128 8.242 8.240 -0.208 0.001 0.444 31 H N 2.101 121.008 119.070 -0.273 0.000 2.293 31 H HA -0.350 4.124 4.556 -0.137 0.000 0.300 31 H C 2.340 177.555 175.328 -0.189 0.000 1.082 31 H CA 3.491 59.423 56.048 -0.193 0.000 1.308 31 H CB 0.149 29.817 29.762 -0.157 0.000 1.375 31 H HN -0.492 7.571 8.280 -0.227 0.081 0.495 32 Q N -2.259 117.396 119.800 -0.242 0.000 2.197 32 Q HA -0.419 3.850 4.340 -0.118 0.000 0.211 32 Q C 2.747 178.582 176.000 -0.275 0.000 0.993 32 Q CA 3.372 59.068 55.803 -0.179 0.000 0.883 32 Q CB -0.846 27.909 28.738 0.029 0.000 0.916 32 Q HN 0.256 8.505 8.270 -0.036 0.000 0.418 33 R N -2.305 118.058 120.500 -0.227 0.000 2.119 33 R HA -0.337 4.017 4.340 -0.110 -0.080 0.246 33 R C 2.292 178.455 176.300 -0.230 0.000 1.146 33 R CA 2.714 58.710 56.100 -0.174 0.000 0.962 33 R CB -0.535 29.682 30.300 -0.138 0.000 0.863 33 R HN -0.681 7.351 8.270 -0.196 0.120 0.442 34 V N -4.190 115.487 119.914 -0.395 0.000 2.370 34 V HA -0.330 3.651 4.120 -0.232 0.000 0.252 34 V C 0.927 176.830 176.094 -0.319 0.000 1.068 34 V CA 2.995 65.056 62.300 -0.398 0.000 1.061 34 V CB -0.774 30.715 31.823 -0.557 0.000 0.656 34 V HN 0.154 7.953 8.190 -0.470 0.110 0.455 35 H N -2.836 116.146 119.070 -0.147 0.000 2.448 35 H HA 0.097 4.615 4.556 -0.063 0.000 0.292 35 H C 0.453 175.748 175.328 -0.055 0.000 1.035 35 H CA 1.238 57.236 56.048 -0.083 0.000 1.349 35 H CB 0.528 30.247 29.762 -0.072 0.000 1.425 35 H HN -0.002 7.743 8.280 -0.655 0.143 0.539 36 T N -0.368 114.200 114.554 0.024 0.000 2.821 36 T HA 0.095 4.459 4.350 0.023 0.000 0.307 36 T C -1.030 173.656 174.700 -0.023 0.000 1.034 36 T CA -1.980 60.125 62.100 0.008 0.000 0.953 36 T CB -0.020 68.854 68.868 0.009 0.000 0.968 36 T HN -0.907 7.195 8.240 -0.038 0.114 0.462 37 G N 7.133 115.924 108.800 -0.015 0.000 2.477 37 G HA2 0.291 4.232 3.960 -0.031 0.000 0.197 37 G HA3 0.291 4.236 3.960 -0.024 0.000 0.197 37 G C -1.468 173.424 174.900 -0.014 0.000 1.860 37 G CA 0.268 45.355 45.100 -0.023 0.000 0.714 37 G HN -0.038 8.250 8.290 -0.003 0.000 0.782 38 E N 1.244 121.439 120.200 -0.010 0.000 2.723 38 E HA -0.041 4.305 4.350 -0.008 0.000 0.219 38 E C -0.717 175.881 176.600 -0.003 0.000 1.060 38 E CA -0.812 55.584 56.400 -0.007 0.000 1.291 38 E CB -1.272 28.424 29.700 -0.007 0.000 1.265 38 E HN 0.120 8.475 8.360 -0.009 0.000 0.438 39 K N -1.651 118.749 120.400 -0.000 0.000 3.278 39 K HA -0.280 4.043 4.320 0.005 0.000 0.270 39 K C -2.254 174.348 176.600 0.003 0.000 0.955 39 K CA 0.171 56.459 56.287 0.003 0.000 0.723 39 K CB -1.459 31.042 32.500 0.001 0.000 1.382 39 K HN 0.286 8.462 8.250 -0.001 0.073 0.461 40 P HA -0.029 4.393 4.420 0.003 0.000 0.269 40 P C -0.175 177.129 177.300 0.007 0.000 1.263 40 P CA -0.250 62.853 63.100 0.005 0.000 0.813 40 P CB -0.157 31.547 31.700 0.007 0.000 0.868 41 S N 4.075 119.778 115.700 0.005 0.000 2.568 41 S HA -0.053 4.420 4.470 0.005 0.000 0.282 41 S C 0.443 175.046 174.600 0.006 0.000 1.338 41 S CA 1.170 59.373 58.200 0.005 0.000 1.045 41 S CB 0.929 64.131 63.200 0.003 0.000 0.873 41 S HN 0.071 8.383 8.310 0.004 0.000 0.516 42 G N 1.798 110.601 108.800 0.005 0.000 2.570 42 G HA2 0.033 3.996 3.960 0.006 0.000 0.310 42 G HA3 0.033 3.997 3.960 0.007 0.000 0.310 42 G C -2.168 172.734 174.900 0.004 0.000 1.266 42 G CA 0.280 45.384 45.100 0.006 0.000 0.825 42 G HN -0.187 8.106 8.290 0.005 0.000 0.483 43 P HA 0.162 4.583 4.420 0.003 0.000 0.239 43 P C 0.555 177.856 177.300 0.002 0.000 1.184 43 P CA 0.111 63.213 63.100 0.003 0.000 0.760 43 P CB 0.360 32.062 31.700 0.004 0.000 0.884 44 S N 0.049 115.750 115.700 0.002 0.000 2.390 44 S HA -0.283 4.185 4.470 -0.002 0.000 0.234 44 S C 0.323 174.923 174.600 -0.001 0.000 1.063 44 S CA 2.582 60.782 58.200 -0.000 0.000 1.108 44 S CB -0.122 63.079 63.200 0.001 0.000 0.975 44 S HN 0.251 8.451 8.310 0.003 0.111 0.442 45 S N -0.055 115.645 115.700 0.001 0.000 2.575 45 S HA 0.065 4.535 4.470 0.000 0.000 0.278 45 S C 0.180 174.780 174.600 0.001 0.000 1.139 45 S CA -0.096 58.104 58.200 0.001 0.000 0.954 45 S CB 0.768 63.968 63.200 0.001 0.000 1.054 45 S HN -0.520 7.793 8.310 0.001 -0.002 0.483 46 G N 0.000 108.801 108.800 0.001 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 46 G CA 0.000 45.101 45.100 0.001 0.000 0.502 46 G HN 0.000 8.290 8.290 0.001 0.000 0.925