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 2j4i_1_B DATA FIRST_RESID -2 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TL 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 -2 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 -2 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 -2 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 -1 K N 1.523 121.924 120.400 0.001 0.000 2.466 -1 K HA 0.981 5.301 4.320 0.000 0.000 0.260 -1 K C 0.965 177.567 176.600 0.003 0.000 1.011 -1 K CA 0.028 56.316 56.287 0.002 0.000 0.871 -1 K CB 0.781 33.283 32.500 0.003 0.000 1.404 -1 K HN 1.769 nan 8.250 nan 0.000 0.450 0 L N -1.191 120.035 121.223 0.004 0.000 6.032 0 L HA -0.433 3.907 4.340 0.000 0.000 0.053 0 L C 2.081 178.953 176.870 0.003 0.000 2.286 0 L CA 1.496 56.340 54.840 0.007 0.000 1.682 0 L CB -1.803 40.262 42.059 0.011 0.000 2.737 0 L HN 0.920 nan 8.230 nan 0.000 0.986 1 c N -0.337 118.265 118.600 0.003 0.000 2.409 1 c HA -0.092 4.478 4.570 0.000 0.000 0.288 1 c C 2.618 176.703 174.090 -0.009 0.000 1.395 1 c CA 1.192 57.518 56.329 -0.006 0.000 1.792 1 c CB -1.041 41.461 42.510 -0.014 0.000 1.847 1 c HN 0.595 nan 8.230 nan 0.000 0.534 2 S N -0.173 115.524 115.700 -0.005 0.000 2.562 2 S HA 0.110 4.580 4.470 0.000 0.000 0.221 2 S C 0.371 174.968 174.600 -0.005 0.000 0.975 2 S CA 0.136 58.332 58.200 -0.006 0.000 0.918 2 S CB -0.125 63.073 63.200 -0.004 0.000 0.772 2 S HN 0.507 nan 8.310 nan 0.000 0.531 3 L N 2.756 123.977 121.223 -0.004 0.000 2.272 3 L HA 0.397 4.737 4.340 0.000 0.000 0.284 3 L C -0.349 176.518 176.870 -0.006 0.000 1.045 3 L CA -0.005 54.833 54.840 -0.004 0.000 0.842 3 L CB -0.017 42.041 42.059 -0.002 0.000 1.224 3 L HN -0.051 nan 8.230 nan 0.000 0.430 4 D N 3.576 123.972 120.400 -0.007 0.000 2.692 4 D HA -0.304 4.336 4.640 0.000 0.000 0.233 4 D C 0.713 177.006 176.300 -0.012 0.000 1.172 4 D CA 1.420 55.414 54.000 -0.010 0.000 0.636 4 D CB -0.907 39.888 40.800 -0.009 0.000 1.028 4 D HN 0.920 nan 8.370 nan 0.000 0.419 5 N N -0.856 117.836 118.700 -0.013 0.000 2.714 5 N HA -0.223 4.517 4.740 0.000 0.000 0.250 5 N C 0.952 176.454 175.510 -0.014 0.000 1.117 5 N CA 2.333 55.373 53.050 -0.016 0.000 0.719 5 N CB -1.250 37.224 38.487 -0.021 0.000 1.081 5 N HN 1.115 nan 8.380 nan 0.000 0.557 6 G N -0.190 108.605 108.800 -0.008 0.000 2.187 6 G HA2 -0.339 3.621 3.960 0.000 0.000 0.261 6 G HA3 -0.339 3.621 3.960 0.000 0.000 0.261 6 G C 0.439 175.336 174.900 -0.005 0.000 1.000 6 G CA 1.067 46.165 45.100 -0.003 0.000 0.718 6 G HN 1.003 nan 8.290 nan 0.000 0.519 7 D N -2.790 117.604 120.400 -0.010 0.000 3.079 7 D HA -0.203 4.437 4.640 0.000 0.000 0.214 7 D C 0.831 177.119 176.300 -0.020 0.000 1.145 7 D CA 1.310 55.302 54.000 -0.013 0.000 0.958 7 D CB -1.689 39.106 40.800 -0.008 0.000 1.117 7 D HN 0.852 nan 8.370 nan 0.000 0.416 8 c N 0.114 118.700 118.600 -0.024 0.000 2.539 8 c HA 0.246 4.816 4.570 0.000 0.000 0.392 8 c C 1.922 175.974 174.090 -0.064 0.000 1.269 8 c CA -0.755 55.552 56.329 -0.037 0.000 2.250 8 c CB 1.004 43.496 42.510 -0.029 0.000 2.584 8 c HN 0.235 nan 8.230 nan 0.000 0.589 9 D N -0.186 120.159 120.400 -0.092 0.000 2.117 9 D HA -0.047 4.593 4.640 0.000 0.000 0.198 9 D C 1.571 177.758 176.300 -0.188 0.000 0.982 9 D CA 1.573 55.495 54.000 -0.130 0.000 0.828 9 D CB 0.306 41.013 40.800 -0.155 0.000 0.967 9 D HN 0.715 nan 8.370 nan 0.000 0.464 10 Q N -1.520 118.135 119.800 -0.243 0.000 2.964 10 Q HA 0.237 4.577 4.340 0.000 0.000 0.209 10 Q C -0.411 175.475 176.000 -0.191 0.000 1.114 10 Q CA -0.702 54.883 55.803 -0.365 0.000 0.368 10 Q CB 0.248 28.526 28.738 -0.766 0.000 5.277 10 Q HN -0.031 nan 8.270 nan 0.000 0.295 11 F N 1.058 120.954 119.950 -0.090 0.000 2.471 11 F HA 0.269 4.797 4.527 0.000 0.000 0.353 11 F C 0.210 175.929 175.800 -0.135 0.000 1.113 11 F CA -1.194 56.733 58.000 -0.121 0.000 1.262 11 F CB 0.437 39.396 39.000 -0.070 0.000 1.146 11 F HN 0.226 nan 8.300 nan 0.000 0.578 12 c N 4.761 123.331 118.600 -0.049 0.000 2.482 12 c HA 0.602 5.172 4.570 0.000 0.000 0.317 12 c C -0.772 173.149 174.090 -0.281 0.000 1.197 12 c CA -0.344 55.937 56.329 -0.080 0.000 1.432 12 c CB 0.123 42.607 42.510 -0.044 0.000 2.062 12 c HN 0.819 nan 8.230 nan 0.000 0.471 13 H N 2.539 121.638 119.070 0.047 0.000 2.747 13 H HA 0.434 4.990 4.556 -0.000 0.000 0.371 13 H C -0.964 174.376 175.328 0.019 0.000 1.161 13 H CA -0.446 55.618 56.048 0.025 0.000 1.167 13 H CB 1.984 31.759 29.762 0.022 0.000 1.732 13 H HN 0.649 nan 8.280 nan 0.000 0.544 14 E N 1.628 121.913 120.200 0.140 0.000 2.133 14 E HA 0.286 4.636 4.350 0.000 0.000 0.274 14 E C -0.683 175.959 176.600 0.070 0.000 0.930 14 E CA -0.458 55.990 56.400 0.080 0.000 0.770 14 E CB 1.942 31.670 29.700 0.047 0.000 1.104 14 E HN 0.432 nan 8.360 nan 0.000 0.403 15 E N 2.575 122.806 120.200 0.051 0.000 2.199 15 E HA 0.119 4.469 4.350 0.000 0.000 0.265 15 E C -0.918 175.695 176.600 0.022 0.000 0.882 15 E CA -0.591 55.827 56.400 0.030 0.000 0.759 15 E CB 1.496 31.209 29.700 0.021 0.000 1.148 15 E HN 0.400 nan 8.360 nan 0.000 0.412 16 Q N 2.631 122.441 119.800 0.015 0.000 2.423 16 Q HA -0.306 4.034 4.340 0.000 0.000 0.332 16 Q C -0.316 175.692 176.000 0.013 0.000 1.355 16 Q CA 0.195 56.005 55.803 0.012 0.000 0.947 16 Q CB -1.250 27.493 28.738 0.009 0.000 1.189 16 Q HN 0.656 nan 8.270 nan 0.000 0.418 17 N N -1.260 117.449 118.700 0.015 0.000 2.741 17 N HA -0.169 4.571 4.740 0.000 0.000 0.251 17 N C -0.946 174.573 175.510 0.016 0.000 1.112 17 N CA 1.621 54.679 53.050 0.014 0.000 0.750 17 N CB -0.627 37.866 38.487 0.010 0.000 1.119 17 N HN 0.561 nan 8.380 nan 0.000 0.561 18 S N -0.877 114.835 115.700 0.021 0.000 2.541 18 S HA 0.570 5.040 4.470 0.000 0.000 0.280 18 S C -0.170 174.449 174.600 0.032 0.000 1.112 18 S CA -0.573 57.640 58.200 0.022 0.000 0.925 18 S CB 1.928 65.139 63.200 0.019 0.000 1.067 18 S HN 0.002 nan 8.310 nan 0.000 0.479 19 V N 4.135 124.067 119.914 0.031 0.000 2.572 19 V HA 0.336 4.456 4.120 0.000 0.000 0.291 19 V C -0.247 175.878 176.094 0.052 0.000 1.039 19 V CA -0.023 62.301 62.300 0.040 0.000 1.055 19 V CB 1.187 33.026 31.823 0.027 0.000 0.969 19 V HN 0.677 nan 8.190 nan 0.000 0.482 20 V N 4.825 124.789 119.914 0.083 0.000 2.443 20 V HA 0.323 4.443 4.120 0.000 0.000 0.293 20 V C -0.060 176.113 176.094 0.132 0.000 1.021 20 V CA -0.570 61.786 62.300 0.094 0.000 0.848 20 V CB 1.566 33.444 31.823 0.093 0.000 0.998 20 V HN 1.009 nan 8.190 nan 0.000 0.424 21 c N 3.836 122.493 118.600 0.094 0.000 2.382 21 c HA 0.890 5.460 4.570 0.000 0.000 0.363 21 c C 0.831 174.997 174.090 0.127 0.000 1.213 21 c CA -0.264 56.120 56.329 0.093 0.000 2.363 21 c CB 0.943 43.471 42.510 0.031 0.000 2.397 21 c HN 1.037 nan 8.230 nan 0.000 0.573 22 S N 0.015 115.805 115.700 0.150 0.000 2.688 22 S HA 0.820 5.290 4.470 0.000 0.000 0.275 22 S C -1.192 173.406 174.600 -0.004 0.000 1.175 22 S CA -0.655 57.645 58.200 0.166 0.000 0.818 22 S CB 0.771 64.167 63.200 0.328 0.000 1.157 22 S HN 0.831 nan 8.310 nan 0.000 0.482 23 c N 0.714 119.298 118.600 -0.028 0.000 3.080 23 c HA 0.964 5.534 4.570 0.000 0.000 0.307 23 c C 0.926 174.916 174.090 -0.166 0.000 1.311 23 c CA -0.453 55.668 56.329 -0.347 0.000 1.533 23 c CB 1.084 43.501 42.510 -0.156 0.000 1.970 23 c HN 1.254 nan 8.230 nan 0.000 0.467 24 A N 1.112 123.722 122.820 -0.351 0.000 2.386 24 A HA 0.471 4.791 4.320 0.000 0.000 0.246 24 A C 0.294 178.030 177.584 0.254 0.000 1.089 24 A CA -0.101 52.004 52.037 0.114 0.000 0.790 24 A CB 0.152 19.189 19.000 0.061 0.000 1.042 24 A HN 0.880 nan 8.150 nan 0.000 0.497 25 R N -0.096 120.550 120.500 0.244 0.000 2.570 25 R HA 0.342 4.682 4.340 0.000 0.000 0.277 25 R C 1.139 177.543 176.300 0.174 0.000 1.039 25 R CA 1.039 57.248 56.100 0.181 0.000 1.065 25 R CB -0.025 30.355 30.300 0.132 0.000 0.964 25 R HN 1.568 nan 8.270 nan 0.000 0.428 26 G N 1.183 110.038 108.800 0.092 0.000 2.175 26 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 26 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 26 G C -0.618 174.173 174.900 -0.182 0.000 0.982 26 G CA -0.285 44.792 45.100 -0.039 0.000 0.641 26 G HN 0.553 nan 8.290 nan 0.000 0.527 27 Y N 0.782 121.080 120.300 -0.004 0.000 2.485 27 Y HA 0.654 5.204 4.550 -0.000 0.000 0.345 27 Y C 0.726 176.617 175.900 -0.014 0.000 0.998 27 Y CA -0.094 57.992 58.100 -0.023 0.000 1.059 27 Y CB 2.207 40.634 38.460 -0.056 0.000 1.234 27 Y HN 0.296 nan 8.280 nan 0.000 0.461 28 T N 0.210 114.849 114.554 0.142 0.000 2.855 28 T HA 0.532 4.882 4.350 0.000 0.000 0.281 28 T C -0.919 173.826 174.700 0.075 0.000 1.007 28 T CA -0.879 61.272 62.100 0.085 0.000 1.009 28 T CB 1.450 70.345 68.868 0.045 0.000 0.983 28 T HN 0.461 nan 8.240 nan 0.000 0.455 29 L N 3.007 124.261 121.223 0.052 0.000 2.455 29 L HA 0.579 4.919 4.340 0.000 0.000 0.272 29 L C 0.710 177.596 176.870 0.027 0.000 1.174 29 L CA 0.175 55.034 54.840 0.031 0.000 0.869 29 L CB -0.299 41.778 42.059 0.030 0.000 1.130 29 L HN 1.041 nan 8.230 nan 0.000 0.474 30 A N 3.609 126.440 122.820 0.019 0.000 2.327 30 A HA 0.170 4.490 4.320 0.000 0.000 0.255 30 A C 0.995 178.586 177.584 0.012 0.000 1.099 30 A CA -0.018 52.028 52.037 0.015 0.000 0.801 30 A CB 0.010 19.016 19.000 0.010 0.000 1.062 30 A HN 0.860 nan 8.150 nan 0.000 0.496 31 D N 0.388 120.793 120.400 0.009 0.000 2.182 31 D HA -0.166 4.474 4.640 0.000 0.000 0.201 31 D C 1.315 177.620 176.300 0.007 0.000 0.986 31 D CA 1.833 55.837 54.000 0.008 0.000 0.847 31 D CB -0.245 40.558 40.800 0.006 0.000 0.942 31 D HN 0.729 nan 8.370 nan 0.000 0.467 32 N N 0.162 118.865 118.700 0.005 0.000 2.571 32 N HA -0.017 4.723 4.740 0.000 0.000 0.189 32 N C 1.366 176.879 175.510 0.006 0.000 1.154 32 N CA 1.052 54.104 53.050 0.004 0.000 0.907 32 N CB -0.408 38.080 38.487 0.001 0.000 0.977 32 N HN 0.139 nan 8.380 nan 0.000 0.449 33 G N -0.304 108.502 108.800 0.008 0.000 2.168 33 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 33 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 33 G C 0.712 175.617 174.900 0.009 0.000 0.997 33 G CA 1.006 46.113 45.100 0.012 0.000 0.708 33 G HN 0.556 nan 8.290 nan 0.000 0.520 34 K N -0.884 119.516 120.400 -0.001 0.000 2.585 34 K HA 0.535 4.855 4.320 0.000 0.000 0.198 34 K C 1.392 177.974 176.600 -0.029 0.000 1.403 34 K CA 0.354 56.634 56.287 -0.011 0.000 1.021 34 K CB 0.478 32.972 32.500 -0.010 0.000 1.558 34 K HN 0.535 nan 8.250 nan 0.000 0.524 35 A N 1.272 124.079 122.820 -0.023 0.000 2.351 35 A HA 0.365 4.685 4.320 0.000 0.000 0.257 35 A C -0.255 177.312 177.584 -0.028 0.000 1.087 35 A CA -0.205 51.814 52.037 -0.030 0.000 0.798 35 A CB 0.253 19.245 19.000 -0.012 0.000 1.033 35 A HN 0.401 nan 8.150 nan 0.000 0.488 36 c N 2.579 121.154 118.600 -0.042 0.000 2.322 36 c HA 0.553 5.123 4.570 0.000 0.000 0.324 36 c C -0.273 173.910 174.090 0.155 0.000 1.284 36 c CA -0.615 55.713 56.329 -0.002 0.000 1.606 36 c CB -0.147 42.227 42.510 -0.227 0.000 2.251 36 c HN 0.582 nan 8.230 nan 0.000 0.502 37 I N 4.940 125.623 120.570 0.189 0.000 2.339 37 I HA 0.340 4.510 4.170 0.000 0.000 0.290 37 I C -2.276 173.895 176.117 0.090 0.000 0.994 37 I CA -3.129 58.252 61.300 0.135 0.000 1.191 37 I CB 1.051 39.081 38.000 0.050 0.000 1.343 37 I HN 0.271 nan 8.210 nan 0.000 0.458 38 P HA 0.072 nan 4.420 nan 0.000 0.267 38 P C 1.128 178.296 177.300 -0.220 0.000 1.209 38 P CA 0.121 62.990 63.100 -0.385 0.000 0.763 38 P CB 0.408 31.916 31.700 -0.320 0.000 0.816 39 T N 0.436 114.854 114.554 -0.228 0.000 2.995 39 T HA 0.197 4.547 4.350 0.000 0.000 0.269 39 T C 0.910 175.545 174.700 -0.108 0.000 1.091 39 T CA 0.865 62.894 62.100 -0.119 0.000 1.128 39 T CB -0.309 68.511 68.868 -0.080 0.000 0.891 39 T HN 0.496 nan 8.240 nan 0.000 0.492 40 G N 1.061 109.775 108.800 -0.142 0.000 2.706 40 G HA2 0.604 4.564 3.960 0.000 0.000 0.307 40 G HA3 0.604 4.564 3.960 0.000 0.000 0.307 40 G C -3.149 171.665 174.900 -0.143 0.000 1.307 40 G CA -1.202 43.833 45.100 -0.109 0.000 0.790 40 G HN 0.134 nan 8.290 nan 0.000 0.503 41 P HA 0.396 nan 4.420 nan 0.000 0.276 41 P C -1.127 176.098 177.300 -0.124 0.000 1.244 41 P CA -0.121 62.831 63.100 -0.248 0.000 0.801 41 P CB 0.112 31.672 31.700 -0.233 0.000 1.006 42 Y N -1.979 118.287 120.300 -0.057 0.000 3.027 42 Y HA -0.163 4.387 4.550 0.000 0.000 0.195 42 Y C -1.403 174.455 175.900 -0.069 0.000 1.381 42 Y CA -0.411 57.661 58.100 -0.047 0.000 1.015 42 Y CB -2.795 35.648 38.460 -0.028 0.000 1.329 42 Y HN 0.384 nan 8.280 nan 0.000 0.462 43 P HA 0.228 nan 4.420 nan 0.000 0.272 43 P C 0.503 177.817 177.300 0.024 0.000 1.223 43 P CA -0.079 62.921 63.100 -0.166 0.000 0.784 43 P CB 0.721 32.146 31.700 -0.458 0.000 0.923 44 C N -0.341 119.013 119.300 0.090 0.000 2.679 44 C HA 0.539 4.999 4.460 0.000 0.000 0.417 44 C C 1.612 176.730 174.990 0.213 0.000 1.302 44 C CA 0.512 59.629 59.018 0.164 0.000 1.973 44 C CB -1.018 26.829 27.740 0.178 0.000 2.715 44 C HN 1.018 nan 8.230 nan 0.000 0.628 45 G N 1.897 110.781 108.800 0.140 0.000 2.162 45 G HA2 -0.182 3.778 3.960 0.000 0.000 0.260 45 G HA3 -0.182 3.778 3.960 0.000 0.000 0.260 45 G C -0.150 174.811 174.900 0.102 0.000 0.976 45 G CA 0.428 45.593 45.100 0.109 0.000 0.655 45 G HN 0.864 nan 8.290 nan 0.000 0.533 46 K N 0.963 121.432 120.400 0.115 0.000 2.235 46 K HA 0.393 4.713 4.320 0.000 0.000 0.266 46 K C 0.757 177.405 176.600 0.080 0.000 0.980 46 K CA -0.506 55.835 56.287 0.091 0.000 0.849 46 K CB 1.320 33.873 32.500 0.089 0.000 1.098 46 K HN 0.529 nan 8.250 nan 0.000 0.445 47 Q N 0.636 120.472 119.800 0.060 0.000 2.386 47 Q HA 0.001 4.341 4.340 0.000 0.000 0.282 47 Q C 0.220 176.262 176.000 0.069 0.000 1.050 47 Q CA 0.605 56.443 55.803 0.058 0.000 0.918 47 Q CB 0.267 29.029 28.738 0.040 0.000 1.266 47 Q HN 0.542 nan 8.270 nan 0.000 0.423 48 T N 0.569 115.174 114.554 0.085 0.000 3.400 48 T HA 0.515 4.865 4.350 0.000 0.000 0.364 48 T C -0.077 174.667 174.700 0.072 0.000 1.636 48 T CA -0.477 61.691 62.100 0.114 0.000 1.211 48 T CB -0.403 68.575 68.868 0.184 0.000 1.180 48 T HN 0.296 nan 8.240 nan 0.000 0.730 49 L N 0.000 121.251 121.223 0.046 0.000 2.949 49 L HA 0.000 4.340 4.340 0.000 0.000 0.249 49 L CA 0.000 54.859 54.840 0.031 0.000 0.813 49 L CB 0.000 42.073 42.059 0.023 0.000 0.961 49 L HN 0.000 nan 8.230 nan 0.000 0.502