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 2bth_1_A DATA FIRST_RESID 126 DATA SEQUENCE QNNDALSPAI RRLLAEHNLD ASAIKGTGVG GRLTREDVEK WLAKA 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 126 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 126 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 126 Q CA 0.000 55.801 55.803 -0.002 0.000 1.022 126 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 127 N N 0.410 119.109 118.700 -0.002 0.000 2.378 127 N HA 0.113 4.851 4.740 -0.002 0.000 0.243 127 N C -1.372 174.137 175.510 -0.002 0.000 1.137 127 N CA 0.285 53.334 53.050 -0.002 0.000 0.862 127 N CB 0.443 38.930 38.487 -0.002 0.000 1.116 127 N HN -0.102 8.277 8.380 -0.002 0.000 0.499 128 N N 0.266 118.965 118.700 -0.003 0.000 2.710 128 N HA 0.213 4.951 4.740 -0.003 0.000 0.244 128 N C -1.023 174.485 175.510 -0.004 0.000 1.321 128 N CA -0.242 52.806 53.050 -0.003 0.000 0.758 128 N CB 0.744 39.229 38.487 -0.003 0.000 1.284 128 N HN -0.275 8.004 8.380 -0.003 0.099 0.530 129 D N 2.293 122.690 120.400 -0.005 0.000 2.506 129 D HA 0.158 4.794 4.640 -0.006 0.000 0.272 129 D C -1.234 175.061 176.300 -0.007 0.000 1.214 129 D CA -0.880 53.116 54.000 -0.006 0.000 1.067 129 D CB 0.294 41.090 40.800 -0.006 0.000 1.117 129 D HN -0.464 7.904 8.370 -0.004 0.000 0.578 130 A N -2.634 120.180 122.820 -0.010 0.000 1.948 130 A HA 0.056 4.369 4.320 -0.011 0.000 0.197 130 A C -1.312 176.263 177.584 -0.015 0.000 1.911 130 A CA 0.389 52.419 52.037 -0.012 0.000 1.011 130 A CB 0.966 19.958 19.000 -0.014 0.000 1.119 130 A HN 0.049 8.193 8.150 -0.010 0.000 0.621 131 L N -0.230 120.983 121.223 -0.017 0.000 2.325 131 L HA 0.314 4.641 4.340 -0.022 0.000 0.279 131 L C -0.161 176.701 176.870 -0.014 0.000 1.054 131 L CA -0.558 54.270 54.840 -0.019 0.000 0.804 131 L CB 2.156 44.200 42.059 -0.025 0.000 1.200 131 L HN -0.136 8.084 8.230 -0.016 0.000 0.436 132 S N 3.226 118.919 115.700 -0.013 0.000 2.616 132 S HA 0.460 4.926 4.470 -0.007 0.000 0.277 132 S C -0.774 173.822 174.600 -0.008 0.000 1.234 132 S CA -1.788 56.407 58.200 -0.008 0.000 1.028 132 S CB 0.202 63.398 63.200 -0.005 0.000 0.988 132 S HN 0.358 8.659 8.310 -0.015 0.000 0.522 133 P HA -0.175 4.242 4.420 -0.006 0.000 0.214 133 P C 0.956 178.254 177.300 -0.003 0.000 1.163 133 P CA 2.696 65.793 63.100 -0.005 0.000 0.889 133 P CB -0.025 31.674 31.700 -0.003 0.000 0.790 134 A N -2.131 120.689 122.820 0.000 0.000 1.877 134 A HA -0.193 4.129 4.320 0.004 0.000 0.216 134 A C 2.279 179.867 177.584 0.006 0.000 1.186 134 A CA 2.843 54.883 52.037 0.004 0.000 0.620 134 A CB -0.905 18.099 19.000 0.007 0.000 0.822 134 A HN 0.021 8.171 8.150 -0.000 0.000 0.443 135 I N -1.403 119.169 120.570 0.003 0.000 2.163 135 I HA -0.610 3.567 4.170 0.012 0.000 0.243 135 I C 2.214 178.328 176.117 -0.004 0.000 1.085 135 I CA 3.378 64.678 61.300 0.001 0.000 1.347 135 I CB -0.515 37.478 38.000 -0.011 0.000 1.044 135 I HN -0.274 7.936 8.210 0.000 0.000 0.408 136 R N -1.685 118.809 120.500 -0.010 0.000 2.133 136 R HA -0.416 3.909 4.340 -0.024 0.000 0.247 136 R C 2.578 178.873 176.300 -0.009 0.000 1.151 136 R CA 4.068 60.159 56.100 -0.015 0.000 0.971 136 R CB -0.529 29.762 30.300 -0.015 0.000 0.866 136 R HN 0.450 8.606 8.270 -0.010 0.108 0.447 137 R N -1.452 119.046 120.500 -0.002 0.000 2.075 137 R HA -0.286 4.050 4.340 -0.007 0.000 0.232 137 R C 2.444 178.750 176.300 0.010 0.000 1.126 137 R CA 2.829 58.929 56.100 -0.001 0.000 0.963 137 R CB -0.352 29.948 30.300 -0.000 0.000 0.858 137 R HN -0.561 7.589 8.270 -0.001 0.120 0.435 138 L N 1.558 122.801 121.223 0.033 0.000 1.994 138 L HA -0.233 4.158 4.340 0.084 0.000 0.208 138 L C 1.778 178.737 176.870 0.150 0.000 1.071 138 L CA 2.913 57.812 54.840 0.099 0.000 0.745 138 L CB -0.183 41.944 42.059 0.112 0.000 0.892 138 L HN -0.330 7.817 8.230 0.025 0.098 0.431 139 L N -2.941 118.312 121.223 0.051 0.000 2.079 139 L HA -0.486 3.839 4.340 -0.025 0.000 0.210 139 L C 1.917 178.784 176.870 -0.004 0.000 1.081 139 L CA 3.337 58.169 54.840 -0.012 0.000 0.752 139 L CB -0.642 41.369 42.059 -0.080 0.000 0.896 139 L HN 0.579 8.710 8.230 0.018 0.109 0.433 140 A N -2.124 120.692 122.820 -0.006 0.000 1.969 140 A HA -0.262 4.044 4.320 -0.023 0.000 0.218 140 A C 1.490 179.061 177.584 -0.022 0.000 1.169 140 A CA 2.512 54.539 52.037 -0.016 0.000 0.635 140 A CB -0.685 18.305 19.000 -0.017 0.000 0.810 140 A HN -0.279 7.770 8.150 -0.002 0.099 0.445 141 E N -2.908 117.272 120.200 -0.032 0.000 2.046 141 E HA -0.301 3.998 4.350 -0.085 0.000 0.190 141 E C 2.016 178.531 176.600 -0.142 0.000 0.982 141 E CA 2.161 58.495 56.400 -0.110 0.000 0.800 141 E CB 0.312 29.902 29.700 -0.184 0.000 0.756 141 E HN -0.518 7.700 8.360 -0.006 0.138 0.449 142 H N -4.607 114.448 119.070 -0.026 0.000 2.529 142 H HA -0.033 4.545 4.556 0.036 0.000 0.277 142 H C -0.487 174.817 175.328 -0.040 0.000 0.999 142 H CA 1.328 57.367 56.048 -0.015 0.000 1.256 142 H CB 0.477 30.207 29.762 -0.052 0.000 1.402 142 H HN -0.286 8.033 8.280 0.065 0.000 0.566 143 N N -2.257 116.463 118.700 0.034 0.000 2.746 143 N HA -0.312 4.431 4.740 -0.018 -0.014 0.250 143 N C -1.179 174.304 175.510 -0.045 0.000 1.055 143 N CA 1.218 54.266 53.050 -0.004 0.000 0.699 143 N CB -2.077 36.419 38.487 0.015 0.000 0.919 143 N HN -0.065 8.168 8.380 0.024 0.161 0.548 144 L N -4.019 117.126 121.223 -0.130 0.000 2.299 144 L HA 0.227 4.454 4.340 -0.188 0.000 0.268 144 L C -0.975 175.778 176.870 -0.195 0.000 1.012 144 L CA -1.736 52.951 54.840 -0.255 0.000 0.816 144 L CB 1.880 43.565 42.059 -0.624 0.000 1.355 144 L HN -0.468 7.694 8.230 -0.114 0.000 0.457 145 D N -0.478 119.795 120.400 -0.212 0.000 2.502 145 D HA 0.240 4.812 4.640 -0.112 0.000 0.249 145 D C 0.008 176.215 176.300 -0.156 0.000 1.092 145 D CA -1.441 52.477 54.000 -0.137 0.000 0.839 145 D CB 2.121 42.874 40.800 -0.079 0.000 1.264 145 D HN -0.001 8.206 8.370 -0.272 0.000 0.511 146 A N 6.716 129.464 122.820 -0.120 0.000 1.903 146 A HA -0.386 3.855 4.320 -0.131 0.000 0.219 146 A C 1.397 178.935 177.584 -0.077 0.000 1.191 146 A CA 3.243 55.218 52.037 -0.103 0.000 0.638 146 A CB -0.476 18.482 19.000 -0.069 0.000 0.823 146 A HN 0.648 8.738 8.150 -0.100 0.000 0.451 147 S N -3.391 112.276 115.700 -0.055 0.000 2.469 147 S HA -0.243 4.213 4.470 -0.023 0.000 0.238 147 S C 0.208 174.795 174.600 -0.021 0.000 0.998 147 S CA 2.196 60.378 58.200 -0.030 0.000 0.957 147 S CB -0.122 63.066 63.200 -0.020 0.000 0.764 147 S HN 0.038 8.311 8.310 -0.055 0.005 0.514 148 A N 0.012 122.805 122.820 -0.045 0.000 2.460 148 A HA 0.215 4.554 4.320 0.031 0.000 0.258 148 A C -1.501 176.075 177.584 -0.012 0.000 1.300 148 A CA -0.099 51.932 52.037 -0.010 0.000 0.913 148 A CB 0.744 19.739 19.000 -0.008 0.000 1.031 148 A HN 0.104 7.995 8.150 -0.080 0.211 0.512 149 I N -3.731 116.805 120.570 -0.056 0.000 2.994 149 I HA 0.142 4.385 4.170 0.121 0.000 0.306 149 I C -1.001 175.124 176.117 0.014 0.000 1.195 149 I CA -1.717 59.562 61.300 -0.034 0.000 1.001 149 I CB 3.450 41.304 38.000 -0.243 0.000 1.244 149 I HN -0.597 7.404 8.210 -0.060 0.173 0.437 150 K N 3.036 123.473 120.400 0.063 0.000 2.256 150 K HA -0.232 4.114 4.320 0.043 0.000 0.255 150 K C -0.464 176.143 176.600 0.012 0.000 1.012 150 K CA 1.234 57.547 56.287 0.044 0.000 0.841 150 K CB 0.340 32.875 32.500 0.058 0.000 1.025 150 K HN 0.335 8.659 8.250 0.123 0.000 0.527 151 G N -2.552 106.255 108.800 0.011 0.000 2.030 151 G HA2 0.078 4.216 3.960 -0.004 0.000 0.309 151 G HA3 0.078 4.281 3.960 -0.001 -0.244 0.309 151 G C -1.737 173.165 174.900 0.004 0.000 1.668 151 G CA 0.220 45.321 45.100 0.002 0.000 0.926 151 G HN -0.313 7.980 8.290 0.017 0.007 0.652 152 T N 1.493 116.049 114.554 0.004 0.000 3.714 152 T HA 0.172 4.524 4.350 0.003 0.000 0.309 152 T C 0.147 174.848 174.700 0.002 0.000 0.958 152 T CA -1.437 60.666 62.100 0.004 0.000 1.010 152 T CB 0.890 69.762 68.868 0.007 0.000 1.202 152 T HN -0.010 8.463 8.240 0.003 -0.231 0.476 153 G N 2.192 110.992 108.800 0.000 0.000 2.421 153 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.238 153 G HA3 -0.128 3.832 3.960 0.001 0.000 0.238 153 G C -1.139 173.761 174.900 0.000 0.000 1.544 153 G CA 0.119 45.219 45.100 -0.000 0.000 1.044 153 G HN -0.110 8.180 8.290 -0.001 0.000 0.537 154 V N 0.322 120.236 119.914 -0.001 0.000 2.239 154 V HA 0.019 4.139 4.120 0.000 0.000 0.267 154 V C -0.523 175.570 176.094 -0.001 0.000 1.056 154 V CA -1.126 61.173 62.300 -0.000 0.000 0.830 154 V CB -1.512 30.311 31.823 -0.000 0.000 1.090 154 V HN 0.191 8.381 8.190 -0.001 0.000 0.459 155 G N 5.287 114.086 108.800 -0.001 0.000 2.327 155 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.159 155 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.159 155 G C -0.766 174.132 174.900 -0.002 0.000 1.056 155 G CA -0.367 44.732 45.100 -0.002 0.000 0.751 155 G HN -0.259 8.031 8.290 -0.001 0.000 0.488 156 G N -0.355 108.444 108.800 -0.002 0.000 2.920 156 G HA2 -0.404 3.554 3.960 -0.003 0.000 0.210 156 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.210 156 G C -1.379 173.517 174.900 -0.005 0.000 0.806 156 G CA 0.339 45.437 45.100 -0.003 0.000 0.853 156 G HN 0.084 8.373 8.290 -0.001 0.000 0.333 157 R N 1.057 121.553 120.500 -0.006 0.000 3.174 157 R HA 0.103 4.436 4.340 -0.012 0.000 0.261 157 R C -2.960 173.333 176.300 -0.013 0.000 1.071 157 R CA -0.880 55.214 56.100 -0.010 0.000 0.936 157 R CB 2.418 32.714 30.300 -0.008 0.000 1.436 157 R HN -0.360 7.907 8.270 -0.005 0.000 0.424 158 L N 0.168 121.381 121.223 -0.017 0.000 2.482 158 L HA 0.450 4.780 4.340 -0.017 0.000 0.269 158 L C -2.129 174.730 176.870 -0.019 0.000 0.967 158 L CA -0.710 54.117 54.840 -0.022 0.000 0.851 158 L CB 3.250 45.286 42.059 -0.038 0.000 1.242 158 L HN 0.193 8.414 8.230 -0.016 0.000 0.404 159 T N 2.484 117.031 114.554 -0.012 0.000 2.952 159 T HA 0.496 4.842 4.350 -0.008 0.000 0.286 159 T C 1.211 175.907 174.700 -0.006 0.000 1.024 159 T CA -2.526 59.570 62.100 -0.007 0.000 1.029 159 T CB 2.538 71.405 68.868 -0.000 0.000 1.094 159 T HN 0.027 8.552 8.240 -0.008 -0.290 0.515 160 R N 1.903 122.402 120.500 -0.001 0.000 2.105 160 R HA -0.411 3.927 4.340 -0.003 0.000 0.239 160 R C 1.903 178.209 176.300 0.010 0.000 1.135 160 R CA 4.274 60.376 56.100 0.004 0.000 0.967 160 R CB -0.237 30.070 30.300 0.012 0.000 0.861 160 R HN 0.615 8.885 8.270 0.000 0.000 0.442 161 E N -3.344 116.863 120.200 0.012 0.000 2.110 161 E HA -0.312 4.050 4.350 0.021 0.000 0.193 161 E C 2.211 178.826 176.600 0.024 0.000 0.988 161 E CA 3.575 59.985 56.400 0.018 0.000 0.804 161 E CB -0.779 28.929 29.700 0.014 0.000 0.745 161 E HN 0.515 8.864 8.360 0.009 0.016 0.458 162 D N 0.007 120.418 120.400 0.019 0.000 2.117 162 D HA -0.225 4.438 4.640 0.038 0.000 0.197 162 D C 2.148 178.477 176.300 0.049 0.000 0.987 162 D CA 3.365 57.383 54.000 0.029 0.000 0.829 162 D CB -0.212 40.595 40.800 0.012 0.000 0.961 162 D HN -0.416 7.837 8.370 0.010 0.124 0.460 163 V N -0.106 119.817 119.914 0.014 0.000 2.392 163 V HA -0.435 3.673 4.120 -0.020 0.000 0.249 163 V C 2.193 178.335 176.094 0.081 0.000 1.059 163 V CA 3.489 65.788 62.300 -0.001 0.000 1.051 163 V CB -0.952 30.827 31.823 -0.075 0.000 0.658 163 V HN -0.175 7.936 8.190 -0.002 0.078 0.455 164 E N 0.079 120.312 120.200 0.056 0.000 2.051 164 E HA -0.367 4.018 4.350 0.058 0.000 0.192 164 E C 2.523 179.167 176.600 0.074 0.000 0.991 164 E CA 3.611 60.046 56.400 0.059 0.000 0.799 164 E CB -0.468 29.256 29.700 0.039 0.000 0.748 164 E HN -0.278 7.995 8.360 0.036 0.110 0.449 165 K N -1.074 119.372 120.400 0.076 0.000 2.044 165 K HA -0.315 4.024 4.320 0.032 0.000 0.210 165 K C 2.406 179.058 176.600 0.087 0.000 1.049 165 K CA 2.643 58.969 56.287 0.064 0.000 0.927 165 K CB -0.626 31.911 32.500 0.062 0.000 0.713 165 K HN -0.358 7.858 8.250 0.068 0.075 0.443 166 W N -0.003 121.265 121.300 -0.053 0.000 2.381 166 W HA -0.282 4.353 4.660 -0.042 0.000 0.301 166 W C 1.542 178.020 176.519 -0.069 0.000 1.205 166 W CA 3.560 60.870 57.345 -0.058 0.000 1.285 166 W CB 0.090 29.509 29.460 -0.069 0.000 1.133 166 W HN -0.376 7.973 8.180 0.281 0.000 0.521 167 L N -2.339 119.047 121.223 0.273 0.000 2.042 167 L HA -0.510 3.797 4.340 -0.055 0.000 0.210 167 L C 2.724 179.513 176.870 -0.134 0.000 1.076 167 L CA 3.208 58.084 54.840 0.060 0.000 0.749 167 L CB -0.307 41.825 42.059 0.123 0.000 0.893 167 L HN 0.093 8.374 8.230 0.381 0.177 0.432 168 A N -2.205 120.570 122.820 -0.075 0.000 1.968 168 A HA -0.160 4.118 4.320 -0.070 0.000 0.217 168 A C 0.599 178.098 177.584 -0.141 0.000 1.169 168 A CA 2.171 54.159 52.037 -0.082 0.000 0.638 168 A CB -0.080 18.898 19.000 -0.036 0.000 0.812 168 A HN 0.437 8.464 8.150 -0.015 0.114 0.446 169 K N -2.127 118.157 120.400 -0.193 0.000 2.827 169 K HA 0.060 4.282 4.320 -0.164 0.000 0.222 169 K C -1.618 174.751 176.600 -0.385 0.000 1.114 169 K CA -0.721 55.434 56.287 -0.220 0.000 1.206 169 K CB -0.029 32.381 32.500 -0.151 0.000 1.035 169 K HN -0.210 7.844 8.250 -0.177 0.090 0.464 170 A N 0.000 122.544 122.820 -0.460 0.000 2.254 170 A HA 0.000 4.024 4.320 -0.493 0.000 0.244 170 A CA 0.000 51.683 52.037 -0.590 0.000 0.836 170 A CB 0.000 18.225 19.000 -1.291 0.000 0.831 170 A HN 0.000 7.840 8.150 -0.358 0.095 0.486