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 3c57_1_B DATA FIRST_RESID 151 DATA SEQUENCE TDQERTLLGL LSEGLTNKQI ADRMFLAEKT VKNYVSRLLA KLGMERRTQ 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 151 T HA 0.000 nan 4.350 nan 0.000 0.228 151 T C 0.000 174.683 174.700 -0.028 0.000 1.109 151 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 151 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 152 D N 3.332 123.717 120.400 -0.024 0.000 2.178 152 D HA -0.011 4.628 4.640 -0.001 0.000 0.201 152 D C 2.197 178.484 176.300 -0.022 0.000 0.980 152 D CA 2.071 56.059 54.000 -0.019 0.000 0.842 152 D CB -0.577 40.215 40.800 -0.013 0.000 0.948 152 D HN 0.827 nan 8.370 nan 0.000 0.472 153 Q N 0.979 120.756 119.800 -0.038 0.000 2.167 153 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 153 Q C 2.053 178.022 176.000 -0.052 0.000 0.970 153 Q CA 1.603 57.377 55.803 -0.047 0.000 0.855 153 Q CB -1.036 27.652 28.738 -0.083 0.000 0.911 153 Q HN 0.573 nan 8.270 nan 0.000 0.438 154 E N -0.221 119.943 120.200 -0.060 0.000 2.107 154 E HA -0.087 4.263 4.350 -0.001 0.000 0.191 154 E C 2.370 178.959 176.600 -0.018 0.000 0.982 154 E CA 0.701 57.074 56.400 -0.046 0.000 0.809 154 E CB 0.006 29.675 29.700 -0.051 0.000 0.756 154 E HN 0.581 nan 8.360 nan 0.000 0.459 155 R N 0.206 120.696 120.500 -0.016 0.000 2.096 155 R HA -0.084 4.256 4.340 -0.001 0.000 0.235 155 R C 2.354 178.655 176.300 0.001 0.000 1.127 155 R CA 1.542 57.638 56.100 -0.006 0.000 0.968 155 R CB -0.396 29.900 30.300 -0.007 0.000 0.861 155 R HN 0.093 nan 8.270 nan 0.000 0.440 156 T N 1.783 116.338 114.554 0.002 0.000 2.708 156 T HA -0.119 4.231 4.350 -0.001 0.000 0.266 156 T C 1.722 176.435 174.700 0.021 0.000 1.037 156 T CA 1.059 63.166 62.100 0.012 0.000 1.146 156 T CB -0.228 68.648 68.868 0.014 0.000 0.865 156 T HN 0.066 nan 8.240 nan 0.000 0.435 157 L N 1.130 122.368 121.223 0.025 0.000 2.042 157 L HA 0.016 4.356 4.340 -0.001 0.000 0.210 157 L C 2.169 179.057 176.870 0.030 0.000 1.076 157 L CA 1.493 56.357 54.840 0.040 0.000 0.749 157 L CB -0.986 41.105 42.059 0.054 0.000 0.893 157 L HN 0.163 nan 8.230 nan 0.000 0.432 158 L N -0.099 121.135 121.223 0.019 0.000 2.079 158 L HA -0.047 4.292 4.340 -0.001 0.000 0.210 158 L C 2.361 179.240 176.870 0.015 0.000 1.081 158 L CA 2.028 56.877 54.840 0.015 0.000 0.752 158 L CB -1.469 40.595 42.059 0.009 0.000 0.896 158 L HN 0.344 nan 8.230 nan 0.000 0.433 159 G N -0.530 108.278 108.800 0.014 0.000 2.446 159 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 159 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 159 G C 1.594 176.503 174.900 0.016 0.000 1.168 159 G CA 1.201 46.309 45.100 0.013 0.000 0.771 159 G HN 0.448 nan 8.290 nan 0.000 0.551 160 L N -0.142 121.093 121.223 0.020 0.000 2.093 160 L HA 0.058 4.398 4.340 -0.001 0.000 0.208 160 L C 2.893 179.775 176.870 0.020 0.000 1.085 160 L CA 0.326 55.179 54.840 0.022 0.000 0.755 160 L CB -0.388 41.688 42.059 0.029 0.000 0.904 160 L HN 0.172 nan 8.230 nan 0.000 0.435 161 L N -0.234 121.002 121.223 0.021 0.000 2.046 161 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 161 L C 2.889 179.767 176.870 0.014 0.000 1.077 161 L CA 1.633 56.484 54.840 0.018 0.000 0.747 161 L CB -0.632 41.439 42.059 0.019 0.000 0.896 161 L HN 0.414 nan 8.230 nan 0.000 0.432 162 S N -0.711 114.997 115.700 0.013 0.000 2.447 162 S HA -0.177 4.293 4.470 -0.001 0.000 0.233 162 S C 1.559 176.165 174.600 0.009 0.000 1.006 162 S CA 0.969 59.175 58.200 0.010 0.000 0.957 162 S CB -0.323 62.883 63.200 0.009 0.000 0.773 162 S HN 0.508 nan 8.310 nan 0.000 0.507 163 E N 0.733 120.939 120.200 0.011 0.000 2.481 163 E HA 0.218 4.568 4.350 -0.001 0.000 0.195 163 E C 1.298 177.903 176.600 0.009 0.000 1.047 163 E CA 0.231 56.637 56.400 0.010 0.000 0.867 163 E CB -0.266 29.440 29.700 0.011 0.000 0.858 163 E HN 0.750 nan 8.360 nan 0.000 0.513 164 G N 1.337 110.143 108.800 0.010 0.000 2.141 164 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.242 164 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.242 164 G C 0.069 174.974 174.900 0.009 0.000 0.982 164 G CA -0.229 44.876 45.100 0.009 0.000 0.662 164 G HN 0.077 nan 8.290 nan 0.000 0.527 165 L N 2.135 123.365 121.223 0.011 0.000 2.485 165 L HA 0.443 4.782 4.340 -0.001 0.000 0.275 165 L C 1.764 178.640 176.870 0.010 0.000 1.207 165 L CA 1.100 55.947 54.840 0.012 0.000 0.855 165 L CB 0.477 42.545 42.059 0.016 0.000 1.114 165 L HN 0.466 nan 8.230 nan 0.000 0.485 166 T N -0.797 113.762 114.554 0.008 0.000 2.766 166 T HA 0.114 4.463 4.350 -0.001 0.000 0.295 166 T C 1.216 175.919 174.700 0.004 0.000 1.024 166 T CA -0.596 61.507 62.100 0.005 0.000 1.018 166 T CB 0.427 69.296 68.868 0.002 0.000 1.002 166 T HN 0.515 nan 8.240 nan 0.000 0.532 167 N N 0.435 119.135 118.700 -0.001 0.000 2.149 167 N HA -0.108 4.632 4.740 -0.001 0.000 0.188 167 N C 2.019 177.521 175.510 -0.014 0.000 1.019 167 N CA 0.994 54.039 53.050 -0.008 0.000 0.857 167 N CB -0.506 37.971 38.487 -0.017 0.000 0.997 167 N HN 0.542 nan 8.380 nan 0.000 0.426 168 K N 0.785 121.177 120.400 -0.013 0.000 2.057 168 K HA -0.028 4.292 4.320 -0.001 0.000 0.206 168 K C 2.217 178.815 176.600 -0.003 0.000 1.050 168 K CA 0.937 57.215 56.287 -0.015 0.000 0.935 168 K CB -0.533 31.959 32.500 -0.012 0.000 0.715 168 K HN 0.497 nan 8.250 nan 0.000 0.439 169 Q N -0.342 119.461 119.800 0.004 0.000 2.119 169 Q HA 0.059 4.399 4.340 -0.001 0.000 0.201 169 Q C 2.223 178.235 176.000 0.020 0.000 0.972 169 Q CA 1.528 57.339 55.803 0.014 0.000 0.847 169 Q CB -0.292 28.455 28.738 0.014 0.000 0.903 169 Q HN 0.428 nan 8.270 nan 0.000 0.433 170 I N 0.432 121.011 120.570 0.016 0.000 2.252 170 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 170 I C 2.412 178.544 176.117 0.024 0.000 1.102 170 I CA 0.847 62.162 61.300 0.025 0.000 1.385 170 I CB -0.400 37.616 38.000 0.026 0.000 1.064 170 I HN 0.153 nan 8.210 nan 0.000 0.414 171 A N 0.695 123.515 122.820 0.000 0.000 1.908 171 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 171 A C 1.934 179.523 177.584 0.009 0.000 1.181 171 A CA 2.217 54.241 52.037 -0.022 0.000 0.627 171 A CB -0.640 18.324 19.000 -0.060 0.000 0.818 171 A HN 0.343 nan 8.150 nan 0.000 0.445 172 D N -0.505 119.912 120.400 0.028 0.000 2.097 172 D HA -0.130 4.510 4.640 -0.001 0.000 0.195 172 D C 2.197 178.566 176.300 0.115 0.000 0.989 172 D CA 1.031 55.077 54.000 0.076 0.000 0.827 172 D CB -0.325 40.509 40.800 0.057 0.000 0.966 172 D HN 0.286 nan 8.370 nan 0.000 0.456 173 R N -0.108 120.439 120.500 0.078 0.000 2.096 173 R HA 0.023 4.362 4.340 -0.001 0.000 0.235 173 R C 2.091 178.450 176.300 0.099 0.000 1.127 173 R CA 0.734 56.879 56.100 0.075 0.000 0.968 173 R CB -0.337 29.994 30.300 0.052 0.000 0.861 173 R HN 0.339 nan 8.270 nan 0.000 0.440 174 M N -0.828 118.837 119.600 0.107 0.000 2.428 174 M HA 0.090 4.570 4.480 -0.001 0.000 0.239 174 M C -0.344 176.075 176.300 0.199 0.000 1.121 174 M CA -0.325 55.049 55.300 0.124 0.000 1.019 174 M CB 0.247 32.905 32.600 0.097 0.000 1.485 174 M HN -0.098 nan 8.290 nan 0.000 0.484 175 F N 1.851 121.806 119.950 0.008 0.000 2.943 175 F HA -0.243 4.283 4.527 -0.001 0.000 0.258 175 F C -1.049 174.750 175.800 -0.003 0.000 0.995 175 F CA 0.494 58.495 58.000 0.002 0.000 0.896 175 F CB -0.936 38.067 39.000 0.005 0.000 0.821 175 F HN 0.052 nan 8.300 nan 0.000 0.828 176 L N 0.917 122.065 121.223 -0.126 0.000 2.323 176 L HA 0.810 5.149 4.340 -0.001 0.000 0.265 176 L C 0.654 177.393 176.870 -0.218 0.000 1.012 176 L CA -0.844 53.897 54.840 -0.164 0.000 0.820 176 L CB 1.662 43.659 42.059 -0.104 0.000 1.334 176 L HN 0.178 nan 8.230 nan 0.000 0.427 177 A N 0.552 123.244 122.820 -0.214 0.000 2.483 177 A HA 0.056 4.375 4.320 -0.001 0.000 0.238 177 A C 1.095 178.583 177.584 -0.159 0.000 1.070 177 A CA 0.017 51.944 52.037 -0.184 0.000 0.770 177 A CB 0.270 19.174 19.000 -0.160 0.000 1.008 177 A HN 0.957 nan 8.150 nan 0.000 0.497 178 E N 1.179 121.305 120.200 -0.124 0.000 2.118 178 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 178 E C 2.006 178.539 176.600 -0.112 0.000 0.992 178 E CA 1.663 58.002 56.400 -0.101 0.000 0.804 178 E CB 0.053 29.710 29.700 -0.071 0.000 0.741 178 E HN 0.587 nan 8.360 nan 0.000 0.458 179 K N -0.301 120.030 120.400 -0.114 0.000 2.148 179 K HA -0.095 4.225 4.320 -0.001 0.000 0.204 179 K C 2.065 178.566 176.600 -0.164 0.000 1.050 179 K CA 1.768 57.989 56.287 -0.110 0.000 0.942 179 K CB -0.887 31.559 32.500 -0.089 0.000 0.724 179 K HN 0.365 nan 8.250 nan 0.000 0.446 180 T N 0.639 115.052 114.554 -0.235 0.000 2.708 180 T HA -0.100 4.250 4.350 -0.001 0.000 0.266 180 T C 1.880 176.232 174.700 -0.580 0.000 1.037 180 T CA 1.681 63.522 62.100 -0.433 0.000 1.146 180 T CB -0.421 68.168 68.868 -0.463 0.000 0.865 180 T HN 0.207 nan 8.240 nan 0.000 0.435 181 V N 1.639 121.338 119.914 -0.359 0.000 2.287 181 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 181 V C 2.521 178.555 176.094 -0.099 0.000 1.053 181 V CA 1.633 63.812 62.300 -0.202 0.000 1.027 181 V CB -0.545 31.223 31.823 -0.092 0.000 0.646 181 V HN 0.474 nan 8.190 nan 0.000 0.447 182 K N 0.019 120.363 120.400 -0.092 0.000 2.044 182 K HA -0.229 4.091 4.320 -0.001 0.000 0.210 182 K C 2.092 178.684 176.600 -0.013 0.000 1.049 182 K CA 1.867 58.129 56.287 -0.041 0.000 0.927 182 K CB -0.379 32.094 32.500 -0.045 0.000 0.713 182 K HN 0.438 nan 8.250 nan 0.000 0.443 183 N N 0.149 118.822 118.700 -0.044 0.000 2.069 183 N HA -0.169 4.571 4.740 -0.001 0.000 0.191 183 N C 1.801 177.415 175.510 0.173 0.000 1.031 183 N CA 1.319 54.388 53.050 0.031 0.000 0.852 183 N CB -0.467 38.020 38.487 -0.001 0.000 1.018 183 N HN 0.215 nan 8.380 nan 0.000 0.423 184 Y N 1.027 121.324 120.300 -0.005 0.000 2.181 184 Y HA -0.021 4.530 4.550 0.001 0.000 0.288 184 Y C 2.541 178.440 175.900 -0.002 0.000 1.146 184 Y CA 0.057 58.155 58.100 -0.003 0.000 1.164 184 Y CB -0.986 37.473 38.460 -0.002 0.000 0.982 184 Y HN -0.163 nan 8.280 nan 0.000 0.515 185 V N -0.944 119.070 119.914 0.168 0.000 2.343 185 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 185 V C 2.608 178.740 176.094 0.063 0.000 1.051 185 V CA 1.948 64.302 62.300 0.089 0.000 1.036 185 V CB -0.919 30.937 31.823 0.055 0.000 0.654 185 V HN 0.390 nan 8.190 nan 0.000 0.451 186 S N -0.235 115.502 115.700 0.061 0.000 2.353 186 S HA -0.242 4.227 4.470 -0.001 0.000 0.222 186 S C 2.184 176.810 174.600 0.042 0.000 1.035 186 S CA 1.833 60.059 58.200 0.043 0.000 1.025 186 S CB -0.224 62.999 63.200 0.039 0.000 0.902 186 S HN 0.588 nan 8.310 nan 0.000 0.440 187 R N 0.132 120.667 120.500 0.058 0.000 2.096 187 R HA -0.051 4.289 4.340 -0.001 0.000 0.235 187 R C 2.365 178.677 176.300 0.020 0.000 1.127 187 R CA 1.472 57.594 56.100 0.038 0.000 0.968 187 R CB -0.617 29.708 30.300 0.041 0.000 0.861 187 R HN 0.405 nan 8.270 nan 0.000 0.440 188 L N 1.119 122.358 121.223 0.026 0.000 2.027 188 L HA -0.107 4.233 4.340 -0.001 0.000 0.206 188 L C 1.916 178.793 176.870 0.013 0.000 1.074 188 L CA 1.658 56.506 54.840 0.012 0.000 0.745 188 L CB -0.348 41.723 42.059 0.020 0.000 0.898 188 L HN 0.116 nan 8.230 nan 0.000 0.433 189 L N -0.580 120.654 121.223 0.019 0.000 2.141 189 L HA -0.116 4.224 4.340 -0.001 0.000 0.209 189 L C 2.675 179.551 176.870 0.010 0.000 1.094 189 L CA 0.963 55.811 54.840 0.014 0.000 0.763 189 L CB -0.946 41.123 42.059 0.016 0.000 0.908 189 L HN 0.393 nan 8.230 nan 0.000 0.437 190 A N 0.236 123.063 122.820 0.012 0.000 1.902 190 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 190 A C 2.350 179.937 177.584 0.005 0.000 1.181 190 A CA 1.592 53.634 52.037 0.008 0.000 0.623 190 A CB -0.295 18.711 19.000 0.010 0.000 0.818 190 A HN 0.297 nan 8.150 nan 0.000 0.443 191 K N -0.500 119.902 120.400 0.003 0.000 2.057 191 K HA 0.006 4.326 4.320 -0.001 0.000 0.206 191 K C 1.810 178.410 176.600 -0.000 0.000 1.050 191 K CA 1.274 57.560 56.287 -0.001 0.000 0.935 191 K CB -0.357 32.140 32.500 -0.005 0.000 0.715 191 K HN 0.463 nan 8.250 nan 0.000 0.439 192 L N 0.008 121.232 121.223 0.001 0.000 2.191 192 L HA -0.099 4.241 4.340 -0.001 0.000 0.212 192 L C 2.211 179.082 176.870 0.002 0.000 1.103 192 L CA 1.046 55.887 54.840 0.001 0.000 0.769 192 L CB -0.437 41.624 42.059 0.003 0.000 0.908 192 L HN 0.303 nan 8.230 nan 0.000 0.438 193 G N -0.881 107.920 108.800 0.003 0.000 2.920 193 G HA2 0.110 4.070 3.960 -0.001 0.000 0.208 193 G HA3 0.110 4.070 3.960 -0.001 0.000 0.208 193 G C 0.654 175.555 174.900 0.002 0.000 1.159 193 G CA -0.107 44.995 45.100 0.003 0.000 0.784 193 G HN 0.109 nan 8.290 nan 0.000 0.535 194 M N 0.462 120.062 119.600 0.001 0.000 2.598 194 M HA 0.491 4.971 4.480 -0.001 0.000 0.317 194 M C -0.549 175.751 176.300 -0.000 0.000 1.179 194 M CA -0.641 54.659 55.300 0.000 0.000 0.936 194 M CB 2.347 34.947 32.600 -0.000 0.000 1.713 194 M HN 0.243 nan 8.290 nan 0.000 0.460 195 E N 0.730 120.930 120.200 -0.001 0.000 2.416 195 E HA 0.562 4.912 4.350 -0.001 0.000 0.273 195 E C -1.311 175.288 176.600 -0.001 0.000 0.935 195 E CA -1.133 55.266 56.400 -0.001 0.000 0.784 195 E CB 1.774 31.473 29.700 -0.001 0.000 1.301 195 E HN 0.553 nan 8.360 nan 0.000 0.454 196 R N 0.828 121.328 120.500 -0.002 0.000 2.570 196 R HA 0.119 4.459 4.340 -0.001 0.000 0.277 196 R C 0.921 177.220 176.300 -0.001 0.000 1.039 196 R CA 0.275 56.374 56.100 -0.002 0.000 1.065 196 R CB 0.523 30.821 30.300 -0.002 0.000 0.964 196 R HN 0.520 nan 8.270 nan 0.000 0.428 197 R N 0.452 120.951 120.500 -0.001 0.000 2.280 197 R HA 0.008 4.347 4.340 -0.001 0.000 0.195 197 R C 0.494 176.793 176.300 -0.001 0.000 0.935 197 R CA 0.718 56.818 56.100 -0.001 0.000 1.033 197 R CB 0.477 30.776 30.300 -0.001 0.000 0.964 197 R HN 0.710 nan 8.270 nan 0.000 0.489 198 T N -2.973 111.580 114.554 -0.001 0.000 2.927 198 T HA 0.291 4.641 4.350 -0.001 0.000 0.286 198 T C 0.246 174.946 174.700 -0.001 0.000 1.040 198 T CA -0.868 61.231 62.100 -0.001 0.000 1.010 198 T CB 1.992 70.859 68.868 -0.001 0.000 1.177 198 T HN -0.222 nan 8.240 nan 0.000 0.546 199 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 199 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 199 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 199 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 199 Q HN 0.000 nan 8.270 nan 0.000 0.481