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 2oyh_1_D DATA FIRST_RESID 133 DATA SEQUENCE IQLLQKNVRA QLVDMKRLEV DIDIKIRSCR GSCSRALARE VDLKDYEDQQ DATA SEQUENCE KQLE 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 133 I HA 0.000 nan 4.170 nan 0.000 0.288 133 I C 0.000 176.119 176.117 0.003 0.000 1.063 133 I CA 0.000 61.301 61.300 0.002 0.000 1.566 133 I CB 0.000 38.001 38.000 0.002 0.000 1.214 134 Q N 1.944 121.746 119.800 0.003 0.000 2.482 134 Q HA 0.159 4.499 4.340 0.000 0.000 0.209 134 Q C 1.966 177.968 176.000 0.004 0.000 0.961 134 Q CA 0.538 56.343 55.803 0.003 0.000 0.945 134 Q CB 0.193 28.933 28.738 0.003 0.000 1.012 134 Q HN 0.448 nan 8.270 nan 0.000 0.515 135 L N -0.329 120.896 121.223 0.004 0.000 2.217 135 L HA -0.054 4.287 4.340 0.000 0.000 0.211 135 L C 1.359 178.232 176.870 0.005 0.000 1.107 135 L CA 1.409 56.252 54.840 0.004 0.000 0.783 135 L CB -0.325 41.736 42.059 0.003 0.000 0.919 135 L HN 0.367 nan 8.230 nan 0.000 0.442 136 L N -0.447 120.779 121.223 0.005 0.000 2.007 136 L HA -0.208 4.132 4.340 0.000 0.000 0.205 136 L C 2.636 179.510 176.870 0.007 0.000 1.073 136 L CA 1.037 55.880 54.840 0.006 0.000 0.744 136 L CB -0.555 41.507 42.059 0.006 0.000 0.898 136 L HN 0.248 nan 8.230 nan 0.000 0.435 137 Q N 0.041 119.845 119.800 0.006 0.000 2.315 137 Q HA -0.259 4.081 4.340 0.000 0.000 0.213 137 Q C 1.894 177.898 176.000 0.008 0.000 0.994 137 Q CA 1.441 57.248 55.803 0.007 0.000 0.906 137 Q CB -0.076 28.666 28.738 0.005 0.000 0.918 137 Q HN 0.419 nan 8.270 nan 0.000 0.427 138 K N -0.375 120.029 120.400 0.007 0.000 2.262 138 K HA 0.079 4.399 4.320 0.000 0.000 0.200 138 K C 1.533 178.138 176.600 0.008 0.000 1.058 138 K CA 0.518 56.810 56.287 0.007 0.000 0.974 138 K CB -0.269 32.234 32.500 0.005 0.000 0.910 138 K HN 0.072 nan 8.250 nan 0.000 0.484 139 N N 1.502 120.206 118.700 0.008 0.000 2.084 139 N HA -0.143 4.597 4.740 0.000 0.000 0.190 139 N C 1.858 177.375 175.510 0.012 0.000 1.030 139 N CA 1.687 54.742 53.050 0.009 0.000 0.849 139 N CB -0.318 38.174 38.487 0.008 0.000 1.012 139 N HN 0.103 nan 8.380 nan 0.000 0.423 140 V N -0.739 119.183 119.914 0.014 0.000 2.667 140 V HA -0.008 4.112 4.120 0.000 0.000 0.252 140 V C 2.084 178.192 176.094 0.024 0.000 1.065 140 V CA 1.374 63.686 62.300 0.019 0.000 1.083 140 V CB -0.578 31.256 31.823 0.017 0.000 0.692 140 V HN 0.216 nan 8.190 nan 0.000 0.468 141 R N 0.845 121.357 120.500 0.019 0.000 2.189 141 R HA 0.058 4.398 4.340 0.000 0.000 0.223 141 R C 2.054 178.367 176.300 0.021 0.000 1.092 141 R CA 1.350 57.463 56.100 0.022 0.000 0.989 141 R CB -0.299 30.011 30.300 0.016 0.000 0.876 141 R HN 0.593 nan 8.270 nan 0.000 0.457 142 A N 0.203 123.033 122.820 0.016 0.000 1.911 142 A HA -0.076 4.244 4.320 0.000 0.000 0.212 142 A C 1.881 179.474 177.584 0.014 0.000 1.189 142 A CA 0.523 52.567 52.037 0.011 0.000 0.639 142 A CB -0.277 18.727 19.000 0.007 0.000 0.839 142 A HN 0.428 nan 8.150 nan 0.000 0.449 143 Q N -0.398 119.414 119.800 0.020 0.000 2.541 143 Q HA -0.017 4.323 4.340 0.000 0.000 0.215 143 Q C 1.598 177.624 176.000 0.044 0.000 0.977 143 Q CA 0.580 56.399 55.803 0.026 0.000 0.934 143 Q CB -0.214 28.541 28.738 0.027 0.000 0.988 143 Q HN 0.753 nan 8.270 nan 0.000 0.521 144 L N -0.811 120.441 121.223 0.048 0.000 2.062 144 L HA -0.100 4.240 4.340 0.000 0.000 0.202 144 L C 2.135 179.030 176.870 0.041 0.000 1.079 144 L CA 1.028 55.917 54.840 0.083 0.000 0.755 144 L CB -0.304 41.802 42.059 0.078 0.000 0.913 144 L HN 0.205 nan 8.230 nan 0.000 0.445 145 V N -2.845 117.073 119.914 0.006 0.000 2.594 145 V HA -0.233 3.887 4.120 0.000 0.000 0.253 145 V C 2.208 178.264 176.094 -0.063 0.000 1.069 145 V CA 1.923 64.199 62.300 -0.039 0.000 1.082 145 V CB -1.094 30.715 31.823 -0.024 0.000 0.680 145 V HN 0.575 nan 8.190 nan 0.000 0.469 146 D N 0.085 120.465 120.400 -0.034 0.000 2.097 146 D HA -0.164 4.476 4.640 0.000 0.000 0.195 146 D C 2.168 178.432 176.300 -0.059 0.000 0.989 146 D CA 1.790 55.770 54.000 -0.034 0.000 0.827 146 D CB 0.047 40.842 40.800 -0.010 0.000 0.966 146 D HN 0.337 nan 8.370 nan 0.000 0.456 147 M N 0.734 120.304 119.600 -0.050 0.000 2.117 147 M HA -0.122 4.358 4.480 0.000 0.000 0.262 147 M C 2.222 178.348 176.300 -0.291 0.000 1.065 147 M CA 1.028 56.286 55.300 -0.069 0.000 1.114 147 M CB -1.001 31.659 32.600 0.099 0.000 1.361 147 M HN 0.000 nan 8.290 nan 0.000 0.408 148 K N 0.046 120.160 120.400 -0.476 0.000 2.074 148 K HA -0.193 4.127 4.320 0.000 0.000 0.209 148 K C 2.136 178.537 176.600 -0.331 0.000 1.048 148 K CA 1.590 57.477 56.287 -0.665 0.000 0.926 148 K CB 0.052 32.278 32.500 -0.457 0.000 0.713 148 K HN 0.242 nan 8.250 nan 0.000 0.444 149 R N 0.026 120.408 120.500 -0.196 0.000 2.062 149 R HA -0.099 4.241 4.340 0.000 0.000 0.229 149 R C 2.338 178.580 176.300 -0.097 0.000 1.128 149 R CA 1.082 57.111 56.100 -0.119 0.000 0.960 149 R CB -0.362 29.891 30.300 -0.079 0.000 0.855 149 R HN 0.158 nan 8.270 nan 0.000 0.432 150 L N 1.534 122.703 121.223 -0.089 0.000 2.131 150 L HA -0.159 4.181 4.340 0.000 0.000 0.210 150 L C 2.053 178.890 176.870 -0.054 0.000 1.092 150 L CA 1.845 56.652 54.840 -0.055 0.000 0.759 150 L CB -0.460 41.578 42.059 -0.035 0.000 0.903 150 L HN 0.071 nan 8.230 nan 0.000 0.435 151 E N -0.780 119.364 120.200 -0.092 0.000 2.017 151 E HA -0.177 4.173 4.350 0.000 0.000 0.193 151 E C 2.100 178.669 176.600 -0.052 0.000 0.997 151 E CA 2.009 58.370 56.400 -0.065 0.000 0.804 151 E CB -0.410 29.210 29.700 -0.133 0.000 0.757 151 E HN 0.291 nan 8.360 nan 0.000 0.448 152 V N 1.121 120.987 119.914 -0.080 0.000 2.332 152 V HA -0.269 3.851 4.120 0.000 0.000 0.248 152 V C 2.138 178.211 176.094 -0.035 0.000 1.055 152 V CA 2.224 64.492 62.300 -0.053 0.000 1.038 152 V CB -0.757 31.027 31.823 -0.064 0.000 0.651 152 V HN 0.384 nan 8.190 nan 0.000 0.450 153 D N 0.024 120.401 120.400 -0.038 0.000 2.097 153 D HA -0.159 4.481 4.640 0.000 0.000 0.195 153 D C 1.969 178.259 176.300 -0.016 0.000 0.989 153 D CA 1.524 55.509 54.000 -0.025 0.000 0.827 153 D CB -0.191 40.594 40.800 -0.026 0.000 0.966 153 D HN 0.435 nan 8.370 nan 0.000 0.456 154 I N 0.106 120.667 120.570 -0.014 0.000 2.286 154 I HA -0.213 3.957 4.170 0.000 0.000 0.248 154 I C 2.004 178.120 176.117 -0.003 0.000 1.115 154 I CA 1.184 62.480 61.300 -0.006 0.000 1.392 154 I CB -0.303 37.697 38.000 -0.000 0.000 1.065 154 I HN 0.081 nan 8.210 nan 0.000 0.418 155 D N 1.472 121.870 120.400 -0.004 0.000 2.092 155 D HA -0.184 4.456 4.640 0.000 0.000 0.193 155 D C 2.151 178.449 176.300 -0.002 0.000 0.994 155 D CA 1.592 55.592 54.000 -0.000 0.000 0.828 155 D CB -0.074 40.726 40.800 -0.000 0.000 0.963 155 D HN 0.268 nan 8.370 nan 0.000 0.450 156 I N 0.015 120.581 120.570 -0.006 0.000 2.208 156 I HA -0.234 3.936 4.170 0.000 0.000 0.245 156 I C 2.393 178.507 176.117 -0.004 0.000 1.097 156 I CA 0.914 62.210 61.300 -0.006 0.000 1.363 156 I CB -0.225 37.770 38.000 -0.009 0.000 1.051 156 I HN 0.019 nan 8.210 nan 0.000 0.413 157 K N 0.759 121.156 120.400 -0.005 0.000 2.057 157 K HA -0.045 4.275 4.320 0.000 0.000 0.206 157 K C 2.079 178.678 176.600 -0.001 0.000 1.050 157 K CA 1.344 57.629 56.287 -0.003 0.000 0.935 157 K CB -0.286 32.212 32.500 -0.004 0.000 0.715 157 K HN 0.354 nan 8.250 nan 0.000 0.439 158 I N 0.525 121.095 120.570 -0.000 0.000 2.226 158 I HA -0.256 3.914 4.170 0.000 0.000 0.245 158 I C 2.671 178.789 176.117 0.001 0.000 1.100 158 I CA 1.025 62.326 61.300 0.001 0.000 1.374 158 I CB -0.214 37.788 38.000 0.003 0.000 1.057 158 I HN 0.151 nan 8.210 nan 0.000 0.413 159 R N 0.991 121.492 120.500 0.001 0.000 2.148 159 R HA -0.134 4.206 4.340 0.000 0.000 0.227 159 R C 2.299 178.599 176.300 0.000 0.000 1.103 159 R CA 1.509 57.609 56.100 0.001 0.000 0.983 159 R CB -0.070 30.230 30.300 0.001 0.000 0.874 159 R HN 0.416 nan 8.270 nan 0.000 0.451 160 S N -1.380 114.319 115.700 -0.001 0.000 2.607 160 S HA -0.057 4.413 4.470 0.000 0.000 0.224 160 S C 1.598 176.198 174.600 -0.001 0.000 0.969 160 S CA 0.477 58.676 58.200 -0.001 0.000 0.927 160 S CB -0.206 62.993 63.200 -0.002 0.000 0.772 160 S HN 0.410 nan 8.310 nan 0.000 0.533 161 C N 0.959 120.259 119.300 -0.000 0.000 2.673 161 C HA 0.365 4.825 4.460 0.000 0.000 0.264 161 C C 2.611 177.602 174.990 0.001 0.000 1.304 161 C CA -0.220 58.798 59.018 0.000 0.000 1.727 161 C CB -1.295 26.446 27.740 0.001 0.000 1.932 161 C HN 0.703 nan 8.230 nan 0.000 0.563 162 R N 1.521 122.021 120.500 0.001 0.000 2.127 162 R HA -0.112 4.228 4.340 0.000 0.000 0.238 162 R C 1.963 178.263 176.300 0.001 0.000 1.134 162 R CA 1.813 57.914 56.100 0.001 0.000 0.975 162 R CB -0.422 29.879 30.300 0.001 0.000 0.865 162 R HN 0.545 nan 8.270 nan 0.000 0.447 163 G N -1.476 107.325 108.800 0.000 0.000 3.088 163 G HA2 -0.062 3.898 3.960 0.000 0.000 0.212 163 G HA3 -0.062 3.898 3.960 0.000 0.000 0.212 163 G C 0.854 175.754 174.900 0.000 0.000 1.173 163 G CA 0.378 45.478 45.100 0.000 0.000 0.779 163 G HN 0.363 nan 8.290 nan 0.000 0.540 164 S N -1.734 113.966 115.700 0.000 0.000 3.019 164 S HA 0.158 4.628 4.470 0.000 0.000 0.258 164 S C 0.915 175.515 174.600 0.000 0.000 1.082 164 S CA 0.076 58.276 58.200 0.000 0.000 0.836 164 S CB 0.152 63.352 63.200 -0.000 0.000 0.834 164 S HN 0.244 nan 8.310 nan 0.000 0.457 165 C N 2.513 121.814 119.300 0.001 0.000 2.325 165 C HA 0.590 5.050 4.460 0.000 0.000 0.370 165 C C 2.389 177.380 174.990 0.001 0.000 1.217 165 C CA 0.079 59.097 59.018 0.001 0.000 2.254 165 C CB 1.089 28.829 27.740 0.001 0.000 2.282 165 C HN 0.709 nan 8.230 nan 0.000 0.564 166 S N 0.625 116.325 115.700 0.001 0.000 2.407 166 S HA -0.185 4.285 4.470 0.000 0.000 0.235 166 S C 0.520 175.121 174.600 0.001 0.000 1.036 166 S CA 1.450 59.651 58.200 0.001 0.000 1.013 166 S CB -0.322 62.879 63.200 0.001 0.000 0.820 166 S HN 0.929 nan 8.310 nan 0.000 0.476 167 R N -0.895 119.606 120.500 0.001 0.000 2.728 167 R HA 0.683 5.023 4.340 0.000 0.000 0.274 167 R C -2.022 174.279 176.300 0.002 0.000 1.032 167 R CA -0.601 55.500 56.100 0.002 0.000 0.866 167 R CB 0.726 31.027 30.300 0.002 0.000 1.263 167 R HN 0.179 nan 8.270 nan 0.000 0.475 168 A N 2.017 124.838 122.820 0.002 0.000 2.287 168 A HA 0.504 4.824 4.320 0.000 0.000 0.317 168 A C -0.663 176.922 177.584 0.003 0.000 1.220 168 A CA -0.779 51.259 52.037 0.003 0.000 0.835 168 A CB 1.123 20.125 19.000 0.002 0.000 1.180 168 A HN 0.670 nan 8.150 nan 0.000 0.500 169 L N 2.878 124.103 121.223 0.004 0.000 2.601 169 L HA 0.330 4.670 4.340 0.000 0.000 0.277 169 L C 0.772 177.645 176.870 0.005 0.000 1.219 169 L CA 0.729 55.572 54.840 0.005 0.000 0.915 169 L CB 0.027 42.089 42.059 0.005 0.000 1.160 169 L HN 0.845 nan 8.230 nan 0.000 0.494 170 A N 7.211 130.034 122.820 0.005 0.000 2.388 170 A HA 0.721 5.041 4.320 0.000 0.000 0.257 170 A C 0.161 177.749 177.584 0.008 0.000 1.095 170 A CA -0.041 52.000 52.037 0.006 0.000 0.791 170 A CB 0.216 19.219 19.000 0.005 0.000 1.029 170 A HN 0.946 nan 8.150 nan 0.000 0.489 171 R N 0.714 121.220 120.500 0.009 0.000 2.789 171 R HA 0.585 4.925 4.340 0.000 0.000 0.279 171 R C -1.781 174.528 176.300 0.013 0.000 1.010 171 R CA -0.715 55.392 56.100 0.012 0.000 0.855 171 R CB 0.859 31.168 30.300 0.014 0.000 1.312 171 R HN 0.782 nan 8.270 nan 0.000 0.479 172 E N 0.438 120.649 120.200 0.018 0.000 2.392 172 E HA 0.517 4.867 4.350 0.000 0.000 0.279 172 E C -1.394 175.225 176.600 0.031 0.000 0.964 172 E CA -1.237 55.176 56.400 0.021 0.000 0.777 172 E CB 2.600 32.311 29.700 0.018 0.000 1.249 172 E HN 0.256 nan 8.360 nan 0.000 0.449 173 V N 1.432 121.368 119.914 0.036 0.000 2.370 173 V HA 0.215 4.335 4.120 0.000 0.000 0.283 173 V C -0.800 175.336 176.094 0.070 0.000 1.023 173 V CA -0.599 61.736 62.300 0.058 0.000 0.857 173 V CB 1.347 33.197 31.823 0.046 0.000 0.985 173 V HN 0.785 nan 8.190 nan 0.000 0.443 174 D N 4.563 125.020 120.400 0.096 0.000 2.468 174 D HA 0.240 4.880 4.640 0.000 0.000 0.218 174 D C 0.968 177.364 176.300 0.160 0.000 1.155 174 D CA -0.334 53.718 54.000 0.086 0.000 0.924 174 D CB 0.727 41.552 40.800 0.042 0.000 1.029 174 D HN 0.246 nan 8.370 nan 0.000 0.515 175 L N 3.086 124.391 121.223 0.137 0.000 2.093 175 L HA -0.090 4.250 4.340 0.000 0.000 0.208 175 L C 2.159 179.126 176.870 0.163 0.000 1.085 175 L CA 1.125 56.069 54.840 0.173 0.000 0.755 175 L CB -0.991 41.119 42.059 0.085 0.000 0.904 175 L HN 0.413 nan 8.230 nan 0.000 0.435 176 K N 1.273 121.725 120.400 0.086 0.000 2.001 176 K HA -0.276 4.044 4.320 0.000 0.000 0.214 176 K C 1.767 178.386 176.600 0.031 0.000 1.050 176 K CA 2.133 58.450 56.287 0.051 0.000 0.934 176 K CB -0.727 31.787 32.500 0.024 0.000 0.718 176 K HN 0.164 nan 8.250 nan 0.000 0.443 177 D N -1.549 118.839 120.400 -0.020 0.000 2.254 177 D HA -0.208 4.432 4.640 0.000 0.000 0.201 177 D C 1.325 177.514 176.300 -0.185 0.000 0.998 177 D CA 1.371 55.293 54.000 -0.129 0.000 0.885 177 D CB -0.036 40.633 40.800 -0.220 0.000 0.915 177 D HN 0.412 nan 8.370 nan 0.000 0.460 178 Y N 0.419 120.719 120.300 -0.000 0.000 2.239 178 Y HA 0.207 4.757 4.550 -0.000 0.000 0.293 178 Y C 2.199 178.099 175.900 -0.000 0.000 1.126 178 Y CA 0.727 58.827 58.100 -0.000 0.000 1.128 178 Y CB -0.249 38.211 38.460 -0.000 0.000 1.066 178 Y HN -0.033 nan 8.280 nan 0.000 0.516 179 E N -0.054 120.251 120.200 0.174 0.000 2.515 179 E HA -0.187 4.163 4.350 0.000 0.000 0.201 179 E C 0.718 177.351 176.600 0.055 0.000 1.071 179 E CA 1.073 57.529 56.400 0.093 0.000 0.880 179 E CB -0.055 29.687 29.700 0.069 0.000 0.828 179 E HN 0.469 nan 8.360 nan 0.000 0.540 180 D N 0.492 120.918 120.400 0.043 0.000 2.262 180 D HA -0.049 4.591 4.640 0.000 0.000 0.212 180 D C 1.598 177.904 176.300 0.010 0.000 0.964 180 D CA 0.658 54.667 54.000 0.016 0.000 0.875 180 D CB 0.337 41.135 40.800 -0.003 0.000 0.996 180 D HN 0.006 nan 8.370 nan 0.000 0.497 181 Q N -0.292 119.514 119.800 0.009 0.000 2.451 181 Q HA 0.063 4.403 4.340 0.000 0.000 0.206 181 Q C 1.366 177.383 176.000 0.028 0.000 0.947 181 Q CA 0.292 56.099 55.803 0.006 0.000 0.937 181 Q CB 0.262 28.991 28.738 -0.014 0.000 1.025 181 Q HN 0.432 nan 8.270 nan 0.000 0.511 182 Q N 0.141 119.967 119.800 0.044 0.000 2.482 182 Q HA -0.027 4.313 4.340 0.000 0.000 0.209 182 Q C 0.971 176.987 176.000 0.027 0.000 0.961 182 Q CA 0.642 56.470 55.803 0.043 0.000 0.945 182 Q CB 0.339 29.108 28.738 0.052 0.000 1.012 182 Q HN 0.258 nan 8.270 nan 0.000 0.515 183 K N -0.434 119.979 120.400 0.020 0.000 2.436 183 K HA 0.076 4.396 4.320 0.000 0.000 0.198 183 K C 1.040 177.645 176.600 0.009 0.000 1.174 183 K CA 0.074 56.369 56.287 0.013 0.000 0.951 183 K CB 0.569 33.076 32.500 0.011 0.000 1.040 183 K HN 0.082 nan 8.250 nan 0.000 0.536 184 Q N 0.980 120.784 119.800 0.008 0.000 2.329 184 Q HA 0.118 4.458 4.340 0.000 0.000 0.208 184 Q C 0.968 176.971 176.000 0.005 0.000 0.934 184 Q CA 0.312 56.117 55.803 0.003 0.000 0.951 184 Q CB 0.398 29.134 28.738 -0.002 0.000 1.017 184 Q HN 0.114 nan 8.270 nan 0.000 0.490 185 L N -0.803 120.425 121.223 0.009 0.000 3.154 185 L HA 0.264 4.604 4.340 0.000 0.000 0.280 185 L C -0.129 176.747 176.870 0.010 0.000 1.134 185 L CA 0.640 55.486 54.840 0.010 0.000 1.037 185 L CB 0.787 42.855 42.059 0.015 0.000 1.571 185 L HN 0.037 nan 8.230 nan 0.000 0.576 186 E N 0.000 120.206 120.200 0.010 0.000 2.725 186 E HA 0.000 4.350 4.350 0.000 0.000 0.291 186 E CA 0.000 56.405 56.400 0.009 0.000 0.976 186 E CB 0.000 29.706 29.700 0.010 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440