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 2wxc_1_A DATA FIRST_RESID 124 DATA SEQUENCE GSQNNDALSP AIRRLLAEWN LDASAIKGTG VGGRLTREDV EKHLAKA 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 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 124 G C 0.000 174.899 174.900 -0.002 0.000 0.946 124 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 125 S N 0.661 116.360 115.700 -0.002 0.000 2.527 125 S HA 0.069 4.537 4.470 -0.003 0.000 0.227 125 S C -0.072 174.526 174.600 -0.004 0.000 1.059 125 S CA 0.051 58.249 58.200 -0.003 0.000 0.919 125 S CB 1.266 64.465 63.200 -0.003 0.000 0.805 125 S HN -0.067 8.242 8.310 -0.002 0.000 0.500 126 Q N 1.493 121.292 119.800 -0.003 0.000 2.286 126 Q HA -0.079 4.259 4.340 -0.004 0.000 0.267 126 Q C -0.363 175.634 176.000 -0.003 0.000 1.028 126 Q CA 1.120 56.921 55.803 -0.003 0.000 0.901 126 Q CB 0.286 29.023 28.738 -0.002 0.000 1.183 126 Q HN 0.184 8.453 8.270 -0.002 0.000 0.392 127 N N 1.356 120.054 118.700 -0.004 0.000 2.511 127 N HA -0.019 4.719 4.740 -0.004 0.000 0.312 127 N C -1.368 174.139 175.510 -0.005 0.000 0.637 127 N CA 0.520 53.568 53.050 -0.004 0.000 0.827 127 N CB 1.122 39.606 38.487 -0.004 0.000 2.277 127 N HN 0.636 9.013 8.380 -0.005 0.000 1.416 128 N N 2.155 120.852 118.700 -0.006 0.000 2.346 128 N HA 0.132 4.868 4.740 -0.008 0.000 0.289 128 N C -1.232 174.272 175.510 -0.010 0.000 1.027 128 N CA -0.087 52.958 53.050 -0.008 0.000 0.864 128 N CB 1.280 39.763 38.487 -0.008 0.000 1.370 128 N HN 0.066 8.442 8.380 -0.006 0.000 0.481 129 D N 3.926 124.320 120.400 -0.011 0.000 2.304 129 D HA 0.086 4.718 4.640 -0.013 0.000 0.247 129 D C 0.094 176.384 176.300 -0.017 0.000 1.089 129 D CA -0.020 53.972 54.000 -0.014 0.000 0.910 129 D CB 1.488 42.280 40.800 -0.013 0.000 1.199 129 D HN 0.188 8.552 8.370 -0.010 0.000 0.426 130 A N 1.348 124.155 122.820 -0.021 0.000 2.337 130 A HA 0.088 4.479 4.320 -0.023 -0.085 0.227 130 A C -1.468 176.096 177.584 -0.033 0.000 1.259 130 A CA 0.690 52.711 52.037 -0.026 0.000 0.870 130 A CB 0.412 19.395 19.000 -0.029 0.000 0.927 130 A HN 0.192 8.330 8.150 -0.021 0.000 0.497 131 L N -5.179 116.026 121.223 -0.031 0.000 2.341 131 L HA 0.625 4.939 4.340 -0.043 0.000 0.254 131 L C -0.758 176.094 176.870 -0.030 0.000 1.040 131 L CA -1.949 52.869 54.840 -0.037 0.000 0.837 131 L CB 3.903 45.937 42.059 -0.042 0.000 1.425 131 L HN -0.597 7.525 8.230 -0.026 0.093 0.414 132 S N -0.282 115.397 115.700 -0.034 0.000 2.758 132 S HA 0.506 4.963 4.470 -0.022 0.000 0.292 132 S C -1.405 173.181 174.600 -0.023 0.000 1.131 132 S CA -2.736 55.448 58.200 -0.027 0.000 0.997 132 S CB 0.721 63.904 63.200 -0.029 0.000 1.111 132 S HN 0.354 8.639 8.310 -0.042 0.000 0.552 133 P HA -0.159 4.257 4.420 -0.007 0.000 0.216 133 P C 0.664 177.957 177.300 -0.011 0.000 1.150 133 P CA 2.653 65.747 63.100 -0.010 0.000 0.837 133 P CB -0.209 31.487 31.700 -0.006 0.000 0.786 134 A N -2.359 120.449 122.820 -0.020 0.000 1.929 134 A HA -0.134 4.180 4.320 -0.010 0.000 0.216 134 A C 2.116 179.672 177.584 -0.047 0.000 1.176 134 A CA 2.772 54.794 52.037 -0.026 0.000 0.628 134 A CB -0.964 18.016 19.000 -0.033 0.000 0.816 134 A HN 0.117 8.242 8.150 -0.022 0.012 0.444 135 I N -1.491 119.043 120.570 -0.059 0.000 2.500 135 I HA -0.404 3.691 4.170 -0.126 0.000 0.252 135 I C 2.160 178.246 176.117 -0.052 0.000 1.142 135 I CA 2.805 64.055 61.300 -0.083 0.000 1.451 135 I CB -0.435 37.515 38.000 -0.084 0.000 1.093 135 I HN -0.274 7.821 8.210 -0.049 0.085 0.430 136 R N -0.323 120.161 120.500 -0.026 0.000 2.075 136 R HA -0.435 3.900 4.340 -0.010 0.000 0.232 136 R C 2.328 178.638 176.300 0.016 0.000 1.126 136 R CA 4.127 60.223 56.100 -0.007 0.000 0.963 136 R CB -0.149 30.149 30.300 -0.004 0.000 0.858 136 R HN 0.414 8.467 8.270 -0.027 0.200 0.435 137 R N -0.482 120.032 120.500 0.022 0.000 2.066 137 R HA -0.237 4.135 4.340 0.054 0.000 0.232 137 R C 1.991 178.354 176.300 0.105 0.000 1.131 137 R CA 3.234 59.366 56.100 0.054 0.000 0.955 137 R CB -0.757 29.573 30.300 0.050 0.000 0.851 137 R HN -0.362 7.913 8.270 0.008 0.000 0.432 138 L N 0.022 121.287 121.223 0.071 0.000 2.042 138 L HA -0.358 4.204 4.340 0.369 0.000 0.210 138 L C 2.437 179.411 176.870 0.173 0.000 1.076 138 L CA 3.487 58.383 54.840 0.093 0.000 0.749 138 L CB -0.113 41.777 42.059 -0.281 0.000 0.893 138 L HN -0.301 7.936 8.230 0.011 0.000 0.432 139 L N -2.172 119.084 121.223 0.056 0.000 2.079 139 L HA -0.476 3.910 4.340 0.077 0.000 0.210 139 L C 2.222 179.163 176.870 0.119 0.000 1.081 139 L CA 3.103 57.985 54.840 0.071 0.000 0.752 139 L CB -0.702 41.365 42.059 0.013 0.000 0.896 139 L HN 0.402 8.515 8.230 0.004 0.120 0.433 140 A N -1.803 121.081 122.820 0.108 0.000 1.872 140 A HA -0.227 4.135 4.320 0.070 0.000 0.214 140 A C 1.774 179.424 177.584 0.110 0.000 1.187 140 A CA 2.562 54.653 52.037 0.090 0.000 0.614 140 A CB -0.188 18.850 19.000 0.064 0.000 0.826 140 A HN -0.290 7.815 8.150 0.093 0.101 0.442 141 E N -2.069 118.229 120.200 0.163 0.000 2.072 141 E HA -0.168 4.208 4.350 0.043 0.000 0.190 141 E C 1.941 178.586 176.600 0.075 0.000 0.982 141 E CA 1.391 57.856 56.400 0.108 0.000 0.803 141 E CB 0.186 29.958 29.700 0.121 0.000 0.755 141 E HN -0.231 8.251 8.360 0.204 0.000 0.453 142 W N -3.659 117.646 121.300 0.007 0.000 2.905 142 W HA -0.022 4.646 4.660 0.013 0.000 0.251 142 W C -1.016 175.510 176.519 0.013 0.000 1.305 142 W CA 0.360 57.713 57.345 0.012 0.000 1.465 142 W CB -0.008 29.462 29.460 0.016 0.000 1.122 142 W HN 0.303 8.709 8.180 0.582 0.123 0.659 143 N N -2.865 115.955 118.700 0.201 0.000 2.688 143 N HA -0.410 4.471 4.740 0.094 -0.085 0.258 143 N C -1.388 174.195 175.510 0.122 0.000 1.016 143 N CA 1.245 54.366 53.050 0.119 0.000 0.747 143 N CB -2.027 36.505 38.487 0.075 0.000 0.895 143 N HN -0.346 7.918 8.380 0.201 0.237 0.543 144 L N -2.207 119.088 121.223 0.120 0.000 2.334 144 L HA 0.151 4.548 4.340 0.095 0.000 0.270 144 L C -0.888 175.989 176.870 0.012 0.000 1.018 144 L CA -0.955 53.930 54.840 0.074 0.000 0.811 144 L CB 2.225 44.316 42.059 0.054 0.000 1.271 144 L HN -0.561 7.637 8.230 0.128 0.108 0.443 145 D N 0.099 120.486 120.400 -0.021 0.000 2.392 145 D HA 0.117 4.743 4.640 -0.024 0.000 0.228 145 D C -0.006 176.234 176.300 -0.100 0.000 1.074 145 D CA -1.216 52.761 54.000 -0.039 0.000 0.838 145 D CB 1.522 42.316 40.800 -0.011 0.000 1.067 145 D HN 0.097 8.458 8.370 -0.016 0.000 0.511 146 A N 7.505 130.273 122.820 -0.086 0.000 1.940 146 A HA -0.291 3.938 4.320 -0.151 0.000 0.219 146 A C 1.119 178.649 177.584 -0.090 0.000 1.176 146 A CA 3.148 55.122 52.037 -0.105 0.000 0.631 146 A CB -0.110 18.847 19.000 -0.072 0.000 0.814 146 A HN 0.572 8.687 8.150 -0.058 0.000 0.446 147 S N -2.389 113.277 115.700 -0.057 0.000 2.399 147 S HA -0.325 4.124 4.470 -0.034 0.000 0.231 147 S C 0.677 175.257 174.600 -0.035 0.000 1.022 147 S CA 2.203 60.381 58.200 -0.037 0.000 0.983 147 S CB -0.419 62.769 63.200 -0.020 0.000 0.803 147 S HN -0.050 8.215 8.310 -0.047 0.017 0.480 148 A N -0.184 122.607 122.820 -0.048 0.000 2.415 148 A HA 0.215 4.543 4.320 0.013 0.000 0.248 148 A C -0.709 176.834 177.584 -0.068 0.000 1.299 148 A CA -0.312 51.716 52.037 -0.015 0.000 0.899 148 A CB 0.438 19.456 19.000 0.031 0.000 0.997 148 A HN -0.560 7.413 8.150 -0.064 0.139 0.506 149 I N -2.069 118.397 120.570 -0.174 0.000 2.499 149 I HA -0.020 4.029 4.170 -0.201 0.000 0.288 149 I C -1.245 174.816 176.117 -0.094 0.000 1.048 149 I CA -0.712 60.424 61.300 -0.273 0.000 1.062 149 I CB 2.222 39.892 38.000 -0.549 0.000 1.238 149 I HN -0.578 7.351 8.210 -0.133 0.201 0.426 150 K N 8.438 128.833 120.400 -0.007 0.000 2.270 150 K HA 0.083 4.396 4.320 -0.011 0.000 0.276 150 K C -0.345 176.246 176.600 -0.016 0.000 1.023 150 K CA -0.057 56.229 56.287 -0.001 0.000 0.955 150 K CB 0.803 33.319 32.500 0.027 0.000 0.975 150 K HN 0.357 8.646 8.250 0.065 0.000 0.471 151 G N 0.901 109.688 108.800 -0.021 0.000 2.749 151 G HA2 0.265 4.343 3.960 -0.035 0.000 0.300 151 G HA3 0.265 4.515 3.960 -0.022 -0.304 0.300 151 G C -1.592 173.297 174.900 -0.018 0.000 1.352 151 G CA -0.142 44.943 45.100 -0.025 0.000 0.789 151 G HN -0.258 8.021 8.290 -0.017 0.000 0.509 152 T N 0.046 114.588 114.554 -0.020 0.000 3.560 152 T HA 0.110 4.451 4.350 -0.015 0.000 0.256 152 T C -0.796 173.894 174.700 -0.017 0.000 0.734 152 T CA -0.051 62.040 62.100 -0.016 0.000 1.407 152 T CB -0.490 68.371 68.868 -0.012 0.000 0.933 152 T HN -0.373 7.989 8.240 -0.024 -0.137 0.561 153 G N 4.797 113.586 108.800 -0.019 0.000 2.763 153 G HA2 0.059 4.006 3.960 -0.022 0.000 0.205 153 G HA3 0.059 4.008 3.960 -0.018 0.000 0.205 153 G C -0.482 174.409 174.900 -0.015 0.000 1.137 153 G CA 0.378 45.467 45.100 -0.019 0.000 0.839 153 G HN -0.001 8.277 8.290 -0.020 0.000 0.596 154 V N 0.044 119.949 119.914 -0.015 0.000 3.098 154 V HA 0.267 4.381 4.120 -0.011 0.000 0.416 154 V C 0.060 176.147 176.094 -0.011 0.000 1.449 154 V CA -0.948 61.344 62.300 -0.012 0.000 1.486 154 V CB -0.283 31.533 31.823 -0.012 0.000 1.277 154 V HN -0.545 7.635 8.190 -0.016 0.000 0.623 155 G N 1.578 110.372 108.800 -0.011 0.000 2.279 155 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.223 155 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.223 155 G C 0.259 175.152 174.900 -0.011 0.000 1.015 155 G CA -0.371 44.723 45.100 -0.010 0.000 0.621 155 G HN -0.075 8.208 8.290 -0.012 0.000 0.506 156 G N -0.849 107.943 108.800 -0.014 0.000 4.574 156 G HA2 0.057 4.008 3.960 -0.015 0.000 0.236 156 G HA3 0.057 4.007 3.960 -0.017 0.000 0.236 156 G C -2.517 172.370 174.900 -0.021 0.000 1.733 156 G CA -0.034 45.056 45.100 -0.017 0.000 0.605 156 G HN -0.320 7.876 8.290 -0.015 0.085 0.352 157 R N -1.245 119.241 120.500 -0.025 0.000 2.668 157 R HA 0.682 5.198 4.340 -0.034 -0.197 0.272 157 R C -2.706 173.572 176.300 -0.037 0.000 1.019 157 R CA -0.892 55.190 56.100 -0.031 0.000 0.894 157 R CB 4.387 34.670 30.300 -0.027 0.000 1.228 157 R HN -0.515 7.741 8.270 -0.023 0.000 0.460 158 L N 1.059 122.252 121.223 -0.050 0.000 2.322 158 L HA 0.528 4.839 4.340 -0.049 0.000 0.281 158 L C -1.557 175.275 176.870 -0.063 0.000 1.014 158 L CA -1.160 53.645 54.840 -0.060 0.000 0.815 158 L CB 2.832 44.841 42.059 -0.084 0.000 1.247 158 L HN 0.237 8.436 8.230 -0.052 0.000 0.421 159 T N 1.399 115.918 114.554 -0.059 0.000 2.910 159 T HA 0.444 4.757 4.350 -0.062 0.000 0.279 159 T C 0.454 175.106 174.700 -0.080 0.000 0.989 159 T CA -2.794 59.269 62.100 -0.061 0.000 0.968 159 T CB 2.860 71.701 68.868 -0.045 0.000 1.135 159 T HN 0.264 8.783 8.240 -0.051 -0.310 0.562 160 R N 0.380 120.830 120.500 -0.084 0.000 2.127 160 R HA -0.323 3.927 4.340 -0.150 0.000 0.238 160 R C 1.544 177.786 176.300 -0.096 0.000 1.134 160 R CA 3.756 59.790 56.100 -0.109 0.000 0.975 160 R CB -0.739 29.506 30.300 -0.092 0.000 0.865 160 R HN 0.556 8.784 8.270 -0.070 0.000 0.447 161 E N -1.232 118.930 120.200 -0.064 0.000 2.152 161 E HA -0.194 4.290 4.350 -0.048 -0.162 0.192 161 E C 1.715 178.291 176.600 -0.040 0.000 0.983 161 E CA 2.624 58.996 56.400 -0.047 0.000 0.818 161 E CB -0.733 28.948 29.700 -0.031 0.000 0.758 161 E HN -0.464 7.838 8.360 -0.057 0.024 0.467 162 D N 0.557 120.931 120.400 -0.044 0.000 2.183 162 D HA -0.108 4.527 4.640 -0.008 0.000 0.203 162 D C 2.345 178.630 176.300 -0.025 0.000 0.969 162 D CA 3.137 57.120 54.000 -0.028 0.000 0.842 162 D CB 0.145 40.923 40.800 -0.037 0.000 0.957 162 D HN -0.704 7.507 8.370 -0.052 0.128 0.484 163 V N -1.119 118.747 119.914 -0.079 0.000 2.323 163 V HA -0.328 3.747 4.120 -0.076 0.000 0.244 163 V C 1.716 177.759 176.094 -0.085 0.000 1.041 163 V CA 2.863 65.097 62.300 -0.110 0.000 1.025 163 V CB -1.428 30.258 31.823 -0.229 0.000 0.656 163 V HN 0.204 8.251 8.190 -0.097 0.086 0.451 164 E N 0.033 120.164 120.200 -0.116 0.000 2.085 164 E HA -0.402 3.870 4.350 -0.130 0.000 0.194 164 E C 2.422 179.011 176.600 -0.017 0.000 0.994 164 E CA 3.281 59.628 56.400 -0.088 0.000 0.801 164 E CB -0.831 28.822 29.700 -0.078 0.000 0.743 164 E HN 0.058 8.344 8.360 -0.124 0.000 0.453 165 K N -2.070 118.329 120.400 -0.001 0.000 2.057 165 K HA -0.285 4.038 4.320 0.004 0.000 0.207 165 K C 2.582 179.204 176.600 0.036 0.000 1.049 165 K CA 2.400 58.696 56.287 0.015 0.000 0.931 165 K CB -0.352 32.157 32.500 0.016 0.000 0.714 165 K HN -0.374 7.867 8.250 -0.014 0.000 0.440 166 H N 1.050 120.101 119.070 -0.033 0.000 2.428 166 H HA -0.140 4.410 4.556 -0.009 0.000 0.296 166 H C 2.259 177.587 175.328 -0.001 0.000 1.062 166 H CA 3.238 59.275 56.048 -0.018 0.000 1.350 166 H CB 0.272 30.018 29.762 -0.027 0.000 1.403 166 H HN -0.538 7.738 8.280 0.133 0.083 0.533 167 L N -1.575 119.712 121.223 0.107 0.000 2.127 167 L HA -0.366 4.082 4.340 0.179 0.000 0.211 167 L C 1.593 178.494 176.870 0.052 0.000 1.089 167 L CA 2.561 57.465 54.840 0.107 0.000 0.757 167 L CB -0.187 41.920 42.059 0.080 0.000 0.899 167 L HN 0.603 8.669 8.230 0.099 0.224 0.434 168 A N -2.678 120.148 122.820 0.009 0.000 2.030 168 A HA -0.071 4.262 4.320 0.022 0.000 0.215 168 A C 1.244 178.801 177.584 -0.046 0.000 1.164 168 A CA 1.451 53.487 52.037 -0.001 0.000 0.697 168 A CB 0.067 19.069 19.000 0.004 0.000 0.827 168 A HN -0.484 7.544 8.150 0.007 0.126 0.457 169 K N -2.374 117.962 120.400 -0.106 0.000 2.147 169 K HA -0.219 4.047 4.320 -0.090 0.000 0.205 169 K C -0.028 176.479 176.600 -0.155 0.000 1.049 169 K CA 1.559 57.758 56.287 -0.147 0.000 0.936 169 K CB 0.477 32.840 32.500 -0.228 0.000 0.722 169 K HN -0.578 7.499 8.250 -0.113 0.105 0.446 170 A N 0.000 122.710 122.820 -0.183 0.000 0.000 170 A HA 0.000 4.276 4.320 -0.073 0.000 0.000 170 A CA 0.000 51.971 52.037 -0.109 0.000 0.000 170 A CB 0.000 18.913 19.000 -0.145 0.000 0.000 170 A HN 0.000 8.005 8.150 -0.213 0.018 0.000