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 2btg_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 4.337 4.340 -0.006 0.000 0.214 126 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 126 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 126 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 127 N N 2.250 120.946 118.700 -0.006 0.000 2.719 127 N HA 0.076 4.812 4.740 -0.006 0.000 0.243 127 N C -1.527 173.978 175.510 -0.008 0.000 1.104 127 N CA -0.130 52.916 53.050 -0.006 0.000 0.981 127 N CB -0.285 38.199 38.487 -0.006 0.000 1.290 127 N HN 0.141 8.517 8.380 -0.006 0.000 0.513 128 N N 1.816 120.511 118.700 -0.009 0.000 2.269 128 N HA 0.079 4.813 4.740 -0.011 0.000 0.304 128 N C -0.808 174.695 175.510 -0.011 0.000 1.072 128 N CA -0.149 52.894 53.050 -0.011 0.000 0.802 128 N CB 1.594 40.073 38.487 -0.013 0.000 1.348 128 N HN -0.344 8.031 8.380 -0.008 0.000 0.484 129 D N 1.656 122.049 120.400 -0.013 0.000 2.696 129 D HA 0.178 4.812 4.640 -0.011 0.000 0.269 129 D C 0.633 176.924 176.300 -0.016 0.000 1.319 129 D CA -0.412 53.581 54.000 -0.012 0.000 0.826 129 D CB 0.546 41.340 40.800 -0.010 0.000 1.086 129 D HN 0.354 8.716 8.370 -0.013 0.000 0.481 130 A N -0.879 121.929 122.820 -0.020 0.000 1.873 130 A HA -0.064 4.388 4.320 -0.026 -0.148 0.215 130 A C -0.449 177.118 177.584 -0.028 0.000 1.186 130 A CA 1.561 53.583 52.037 -0.026 0.000 0.616 130 A CB 0.627 19.608 19.000 -0.031 0.000 0.823 130 A HN -0.062 8.012 8.150 -0.019 0.064 0.442 131 L N -3.748 117.460 121.223 -0.025 0.000 2.342 131 L HA 0.181 4.505 4.340 -0.026 0.000 0.271 131 L C -0.957 175.904 176.870 -0.014 0.000 1.008 131 L CA -1.207 53.619 54.840 -0.023 0.000 0.818 131 L CB 2.818 44.861 42.059 -0.026 0.000 1.296 131 L HN -0.557 7.659 8.230 -0.022 0.000 0.427 132 S N 2.069 117.763 115.700 -0.010 0.000 2.646 132 S HA 0.437 4.904 4.470 -0.005 0.000 0.276 132 S C -0.348 174.251 174.600 -0.001 0.000 1.222 132 S CA -2.123 56.074 58.200 -0.005 0.000 1.014 132 S CB -0.245 62.954 63.200 -0.002 0.000 0.991 132 S HN 0.278 8.581 8.310 -0.012 0.000 0.533 133 P HA -0.084 4.337 4.420 0.002 0.000 0.215 133 P C 0.851 178.155 177.300 0.008 0.000 1.157 133 P CA 2.359 65.461 63.100 0.003 0.000 0.863 133 P CB 0.050 31.751 31.700 0.003 0.000 0.787 134 A N -0.676 122.149 122.820 0.009 0.000 1.877 134 A HA -0.240 4.089 4.320 0.014 0.000 0.216 134 A C 2.335 179.932 177.584 0.022 0.000 1.186 134 A CA 2.811 54.857 52.037 0.015 0.000 0.620 134 A CB -0.774 18.234 19.000 0.014 0.000 0.822 134 A HN 0.135 8.289 8.150 0.007 0.000 0.443 135 I N -1.315 119.266 120.570 0.018 0.000 2.163 135 I HA -0.478 3.714 4.170 0.036 0.000 0.243 135 I C 1.938 178.072 176.117 0.028 0.000 1.085 135 I CA 3.293 64.607 61.300 0.024 0.000 1.347 135 I CB -0.528 37.477 38.000 0.008 0.000 1.044 135 I HN -0.488 7.730 8.210 0.012 0.000 0.408 136 R N -1.961 118.549 120.500 0.016 0.000 2.154 136 R HA -0.384 3.965 4.340 0.014 0.000 0.248 136 R C 2.671 178.987 176.300 0.028 0.000 1.155 136 R CA 3.886 59.996 56.100 0.016 0.000 0.979 136 R CB -0.589 29.715 30.300 0.008 0.000 0.869 136 R HN -0.144 8.133 8.270 0.010 0.000 0.452 137 R N -2.024 118.494 120.500 0.028 0.000 2.073 137 R HA -0.257 4.098 4.340 0.024 0.000 0.229 137 R C 2.245 178.575 176.300 0.050 0.000 1.120 137 R CA 2.940 59.058 56.100 0.030 0.000 0.967 137 R CB -0.304 30.009 30.300 0.022 0.000 0.862 137 R HN -0.492 7.662 8.270 0.025 0.131 0.436 138 L N 1.175 122.443 121.223 0.074 0.000 1.994 138 L HA -0.301 4.115 4.340 0.126 0.000 0.208 138 L C 1.490 178.496 176.870 0.228 0.000 1.071 138 L CA 3.130 58.058 54.840 0.147 0.000 0.745 138 L CB -0.300 41.848 42.059 0.149 0.000 0.892 138 L HN -0.339 7.829 8.230 0.059 0.097 0.431 139 L N -2.761 118.548 121.223 0.144 0.000 2.079 139 L HA -0.497 3.946 4.340 0.172 0.000 0.210 139 L C 1.856 178.800 176.870 0.123 0.000 1.081 139 L CA 3.513 58.432 54.840 0.131 0.000 0.752 139 L CB -0.636 41.455 42.059 0.053 0.000 0.896 139 L HN 0.573 8.750 8.230 0.093 0.109 0.433 140 A N -2.364 120.503 122.820 0.079 0.000 1.972 140 A HA -0.301 4.049 4.320 0.050 0.000 0.219 140 A C 2.280 179.891 177.584 0.045 0.000 1.169 140 A CA 2.751 54.820 52.037 0.052 0.000 0.635 140 A CB -0.724 18.295 19.000 0.031 0.000 0.810 140 A HN -0.245 7.865 8.150 0.069 0.082 0.446 141 E N -2.331 117.894 120.200 0.040 0.000 2.046 141 E HA -0.282 4.048 4.350 -0.034 0.000 0.190 141 E C 1.987 178.549 176.600 -0.063 0.000 0.982 141 E CA 2.184 58.561 56.400 -0.037 0.000 0.800 141 E CB 0.079 29.718 29.700 -0.101 0.000 0.756 141 E HN -0.473 7.785 8.360 0.068 0.143 0.449 142 H N -3.764 115.327 119.070 0.034 0.000 2.545 142 H HA -0.036 4.541 4.556 0.035 0.000 0.282 142 H C -0.069 175.287 175.328 0.047 0.000 1.020 142 H CA 0.988 57.062 56.048 0.043 0.000 1.243 142 H CB 0.140 29.939 29.762 0.062 0.000 1.377 142 H HN -0.247 8.147 8.280 0.191 0.000 0.581 143 N N -4.809 113.974 118.700 0.137 0.000 2.780 143 N HA -0.447 4.337 4.740 0.073 0.000 0.248 143 N C -1.012 174.567 175.510 0.116 0.000 1.102 143 N CA 0.997 54.105 53.050 0.096 0.000 0.697 143 N CB -1.128 37.400 38.487 0.068 0.000 1.028 143 N HN -0.257 8.021 8.380 0.123 0.176 0.554 144 L N -2.926 118.381 121.223 0.140 0.000 2.397 144 L HA 0.265 4.702 4.340 0.162 0.000 0.266 144 L C -0.557 176.364 176.870 0.084 0.000 1.040 144 L CA -1.244 53.683 54.840 0.145 0.000 0.800 144 L CB 1.465 43.636 42.059 0.188 0.000 1.324 144 L HN -0.269 8.052 8.230 0.153 0.000 0.469 145 D N -0.529 119.909 120.400 0.063 0.000 2.502 145 D HA 0.199 4.844 4.640 0.009 0.000 0.249 145 D C -0.031 176.226 176.300 -0.073 0.000 1.092 145 D CA -1.240 52.763 54.000 0.006 0.000 0.839 145 D CB 2.199 43.011 40.800 0.019 0.000 1.264 145 D HN -0.060 8.373 8.370 0.105 0.000 0.511 146 A N 5.750 128.527 122.820 -0.071 0.000 1.908 146 A HA -0.221 4.014 4.320 -0.142 0.000 0.218 146 A C 1.941 179.437 177.584 -0.147 0.000 1.181 146 A CA 2.743 54.713 52.037 -0.111 0.000 0.627 146 A CB -0.290 18.668 19.000 -0.071 0.000 0.818 146 A HN 0.666 8.792 8.150 -0.040 0.000 0.445 147 S N -1.662 113.976 115.700 -0.104 0.000 2.442 147 S HA -0.223 4.185 4.470 -0.102 0.000 0.236 147 S C 0.787 175.300 174.600 -0.146 0.000 1.007 147 S CA 2.359 60.498 58.200 -0.101 0.000 0.965 147 S CB -0.404 62.762 63.200 -0.057 0.000 0.773 147 S HN -0.108 8.377 8.310 -0.072 -0.219 0.504 148 A N -0.467 122.244 122.820 -0.181 0.000 2.337 148 A HA 0.115 4.340 4.320 -0.157 0.000 0.227 148 A C -0.834 176.313 177.584 -0.728 0.000 1.259 148 A CA 0.354 52.245 52.037 -0.244 0.000 0.870 148 A CB 0.616 19.598 19.000 -0.029 0.000 0.927 148 A HN -0.547 7.450 8.150 -0.151 0.062 0.497 149 I N -3.229 116.952 120.570 -0.648 0.000 2.994 149 I HA 0.124 3.530 4.170 -1.274 0.000 0.306 149 I C -1.856 174.006 176.117 -0.424 0.000 1.195 149 I CA -1.512 59.291 61.300 -0.829 0.000 1.001 149 I CB 3.617 41.150 38.000 -0.777 0.000 1.244 149 I HN -0.473 7.303 8.210 -0.404 0.192 0.437 150 K N 2.692 122.890 120.400 -0.335 0.000 2.345 150 K HA 0.319 4.541 4.320 -0.163 0.000 0.255 150 K C -0.453 176.072 176.600 -0.124 0.000 0.934 150 K CA -0.939 55.240 56.287 -0.179 0.000 0.801 150 K CB 2.299 34.724 32.500 -0.125 0.000 1.137 150 K HN 0.237 8.254 8.250 -0.389 0.000 0.424 151 G N 1.769 110.513 108.800 -0.093 0.000 2.356 151 G HA2 0.325 4.342 3.960 -0.059 0.000 0.298 151 G HA3 0.325 4.403 3.960 -0.063 -0.156 0.298 151 G C -0.207 174.668 174.900 -0.042 0.000 1.145 151 G CA -0.568 44.494 45.100 -0.063 0.000 0.850 151 G HN 0.380 8.615 8.290 -0.093 0.000 0.487 152 T N 2.181 116.718 114.554 -0.028 0.000 3.296 152 T HA 0.166 4.505 4.350 -0.019 0.000 0.285 152 T C 0.698 175.390 174.700 -0.013 0.000 1.014 152 T CA -2.211 59.878 62.100 -0.018 0.000 0.920 152 T CB 0.031 68.893 68.868 -0.010 0.000 1.143 152 T HN -0.102 8.439 8.240 -0.028 -0.317 0.522 153 G N 1.812 110.603 108.800 -0.016 0.000 2.418 153 G HA2 -0.091 3.901 3.960 -0.013 0.000 0.276 153 G HA3 -0.091 3.864 3.960 -0.009 0.000 0.276 153 G C -0.727 174.167 174.900 -0.009 0.000 1.442 153 G CA -0.814 44.279 45.100 -0.012 0.000 1.066 153 G HN -0.381 7.772 8.290 -0.021 0.124 0.553 154 V N 0.429 120.339 119.914 -0.008 0.000 1.973 154 V HA -0.216 3.901 4.120 -0.006 0.000 0.255 154 V C -0.135 175.954 176.094 -0.008 0.000 1.605 154 V CA 0.121 62.417 62.300 -0.007 0.000 1.542 154 V CB -2.867 28.953 31.823 -0.005 0.000 1.504 154 V HN 0.256 8.441 8.190 -0.008 0.000 0.505 155 G N 3.072 111.866 108.800 -0.009 0.000 2.155 155 G HA2 -0.136 3.819 3.960 -0.009 0.000 0.135 155 G HA3 -0.136 3.819 3.960 -0.009 0.000 0.135 155 G C -0.153 174.739 174.900 -0.014 0.000 1.023 155 G CA -0.188 44.905 45.100 -0.010 0.000 0.688 155 G HN -0.084 8.146 8.290 -0.009 0.054 0.499 156 G N -2.213 106.577 108.800 -0.016 0.000 2.467 156 G HA2 -0.370 3.577 3.960 -0.022 0.000 0.242 156 G HA3 -0.370 3.735 3.960 -0.024 -0.159 0.242 156 G C -1.956 172.929 174.900 -0.025 0.000 1.127 156 G CA -0.481 44.606 45.100 -0.022 0.000 0.924 156 G HN -0.489 7.792 8.290 -0.015 0.000 0.499 157 R N -1.789 118.697 120.500 -0.023 0.000 2.388 157 R HA 0.336 4.798 4.340 -0.027 -0.138 0.314 157 R C -0.830 175.454 176.300 -0.027 0.000 0.959 157 R CA -2.173 53.913 56.100 -0.024 0.000 0.851 157 R CB 1.568 31.858 30.300 -0.017 0.000 1.168 157 R HN -0.436 7.922 8.270 -0.020 -0.100 0.472 158 L N 7.791 128.992 121.223 -0.037 0.000 2.514 158 L HA -0.147 4.312 4.340 -0.047 -0.147 0.280 158 L C -0.256 176.597 176.870 -0.027 0.000 1.223 158 L CA 0.779 55.594 54.840 -0.043 0.000 0.864 158 L CB 0.625 42.648 42.059 -0.059 0.000 1.118 158 L HN 0.237 8.443 8.230 -0.040 0.000 0.494 159 T N 2.446 116.986 114.554 -0.023 0.000 2.901 159 T HA 0.343 4.688 4.350 -0.009 0.000 0.293 159 T C 0.352 175.048 174.700 -0.006 0.000 1.084 159 T CA -2.356 59.738 62.100 -0.011 0.000 1.008 159 T CB 2.492 71.357 68.868 -0.006 0.000 1.170 159 T HN -0.039 8.432 8.240 -0.027 -0.247 0.509 160 R N 1.237 121.738 120.500 0.002 0.000 2.127 160 R HA -0.356 3.988 4.340 0.006 0.000 0.238 160 R C 1.752 178.056 176.300 0.007 0.000 1.134 160 R CA 3.934 60.039 56.100 0.008 0.000 0.975 160 R CB -0.126 30.185 30.300 0.018 0.000 0.865 160 R HN 0.597 8.869 8.270 0.004 0.000 0.447 161 E N -3.316 116.888 120.200 0.008 0.000 2.110 161 E HA -0.296 4.062 4.350 0.014 0.000 0.193 161 E C 2.154 178.765 176.600 0.018 0.000 0.988 161 E CA 3.361 59.768 56.400 0.012 0.000 0.804 161 E CB -0.765 28.941 29.700 0.011 0.000 0.745 161 E HN 0.533 8.874 8.360 0.006 0.023 0.458 162 D N 0.067 120.474 120.400 0.012 0.000 2.117 162 D HA -0.198 4.464 4.640 0.035 0.000 0.198 162 D C 2.219 178.546 176.300 0.044 0.000 0.982 162 D CA 3.140 57.152 54.000 0.019 0.000 0.828 162 D CB -0.345 40.447 40.800 -0.015 0.000 0.967 162 D HN -0.392 7.858 8.370 0.003 0.121 0.464 163 V N -0.262 119.659 119.914 0.011 0.000 2.407 163 V HA -0.438 3.706 4.120 0.041 0.000 0.248 163 V C 2.171 178.269 176.094 0.007 0.000 1.055 163 V CA 3.896 66.198 62.300 0.004 0.000 1.049 163 V CB -0.987 30.800 31.823 -0.060 0.000 0.662 163 V HN -0.211 7.976 8.190 -0.005 0.000 0.455 164 E N 0.280 120.479 120.200 -0.002 0.000 2.051 164 E HA -0.353 3.972 4.350 -0.041 0.000 0.192 164 E C 2.597 179.212 176.600 0.026 0.000 0.991 164 E CA 3.694 60.091 56.400 -0.004 0.000 0.799 164 E CB -0.363 29.341 29.700 0.007 0.000 0.748 164 E HN -0.265 7.998 8.360 0.003 0.098 0.449 165 K N -1.387 119.048 120.400 0.059 0.000 2.097 165 K HA -0.254 4.088 4.320 0.037 0.000 0.206 165 K C 2.457 179.125 176.600 0.113 0.000 1.049 165 K CA 2.309 58.639 56.287 0.073 0.000 0.933 165 K CB -0.616 31.936 32.500 0.086 0.000 0.717 165 K HN -0.330 7.953 8.250 0.056 0.000 0.442 166 W N -0.583 120.685 121.300 -0.053 0.000 2.409 166 W HA -0.240 4.399 4.660 -0.036 0.000 0.299 166 W C 1.188 177.673 176.519 -0.058 0.000 1.203 166 W CA 2.639 59.954 57.345 -0.051 0.000 1.298 166 W CB 0.349 29.775 29.460 -0.057 0.000 1.127 166 W HN -0.205 8.037 8.180 0.268 0.098 0.528 167 L N -2.739 118.490 121.223 0.009 0.000 2.079 167 L HA -0.470 3.805 4.340 -0.108 0.000 0.210 167 L C 2.631 179.430 176.870 -0.119 0.000 1.081 167 L CA 3.285 58.071 54.840 -0.091 0.000 0.752 167 L CB -0.314 41.679 42.059 -0.110 0.000 0.896 167 L HN 0.125 8.300 8.230 0.092 0.110 0.433 168 A N -1.917 120.849 122.820 -0.090 0.000 2.014 168 A HA -0.141 4.139 4.320 -0.066 0.000 0.218 168 A C 0.689 178.191 177.584 -0.136 0.000 1.163 168 A CA 2.244 54.231 52.037 -0.083 0.000 0.652 168 A CB -0.332 18.642 19.000 -0.044 0.000 0.808 168 A HN -0.232 7.871 8.150 -0.055 0.014 0.449 169 K N -2.127 118.144 120.400 -0.216 0.000 2.684 169 K HA 0.036 4.236 4.320 -0.200 0.000 0.215 169 K C -1.277 175.042 176.600 -0.468 0.000 1.073 169 K CA -0.849 55.264 56.287 -0.290 0.000 1.197 169 K CB -0.059 32.278 32.500 -0.270 0.000 0.955 169 K HN -0.455 7.531 8.250 -0.213 0.136 0.473 170 A N 0.000 122.589 122.820 -0.386 0.000 2.254 170 A HA 0.000 4.059 4.320 -0.435 0.000 0.244 170 A CA 0.000 51.810 52.037 -0.378 0.000 0.836 170 A CB 0.000 18.738 19.000 -0.437 0.000 0.831 170 A HN 0.000 7.883 8.150 -0.277 0.101 0.486