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 2dq5_1_A DATA FIRST_RESID 168 DATA SEQUENCE SHIRGLMCLE HEDEKVNMYC VTDDQLICAL CKLVGRHRDH QVAALSE 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 168 S HA 0.000 4.509 4.470 0.065 0.000 0.327 168 S C 0.000 174.691 174.600 0.151 0.000 1.055 168 S CA 0.000 58.244 58.200 0.074 0.000 1.107 168 S CB 0.000 63.228 63.200 0.047 0.000 0.593 169 H N 5.447 124.519 119.070 0.002 0.000 3.068 169 H HA 0.223 4.780 4.556 0.002 0.000 0.231 169 H C -1.604 173.726 175.328 0.003 0.000 1.339 169 H CA 0.604 56.653 56.048 0.003 0.000 1.433 169 H CB 0.563 30.327 29.762 0.003 0.000 2.168 169 H HN 0.319 8.666 8.280 0.112 0.000 0.623 170 I N -2.431 118.069 120.570 -0.117 0.000 3.801 170 I HA 0.310 4.422 4.170 -0.096 0.000 0.338 170 I C -1.200 174.820 176.117 -0.163 0.000 1.513 170 I CA 0.083 61.315 61.300 -0.113 0.000 1.197 170 I CB -0.635 37.337 38.000 -0.046 0.000 1.300 170 I HN -0.152 8.014 8.210 -0.072 0.000 0.433 171 R N 1.050 121.366 120.500 -0.306 0.000 2.698 171 R HA 0.354 4.607 4.340 -0.146 0.000 0.275 171 R C -0.968 175.165 176.300 -0.278 0.000 1.001 171 R CA -1.004 54.958 56.100 -0.230 0.000 0.896 171 R CB 2.633 32.835 30.300 -0.164 0.000 1.218 171 R HN -0.212 7.648 8.270 -0.538 0.087 0.462 172 G N 1.066 109.784 108.800 -0.136 0.000 2.350 172 G HA2 0.028 3.956 3.960 -0.054 0.000 0.305 172 G HA3 0.028 3.940 3.960 -0.082 0.000 0.305 172 G C -2.149 172.731 174.900 -0.034 0.000 1.479 172 G CA -0.759 44.294 45.100 -0.077 0.000 0.949 172 G HN 0.198 8.428 8.290 -0.099 0.000 0.651 173 L N 1.063 122.282 121.223 -0.007 0.000 2.935 173 L HA 0.183 4.522 4.340 -0.003 0.000 0.243 173 L C -0.196 176.684 176.870 0.018 0.000 1.313 173 L CA -0.530 54.311 54.840 0.002 0.000 0.969 173 L CB 0.189 42.249 42.059 0.002 0.000 1.320 173 L HN 0.154 8.385 8.230 0.002 0.000 0.511 174 M N -0.654 118.960 119.600 0.023 0.000 1.801 174 M HA -0.019 4.567 4.480 0.040 -0.082 0.211 174 M C -0.071 176.256 176.300 0.046 0.000 1.304 174 M CA 0.452 55.776 55.300 0.039 0.000 0.912 174 M CB 0.594 33.224 32.600 0.049 0.000 1.257 174 M HN -0.398 7.901 8.290 0.015 0.000 0.458 175 C N -0.304 119.039 119.300 0.072 0.000 2.580 175 C HA -0.026 4.475 4.460 0.069 0.000 0.371 175 C C 1.060 176.086 174.990 0.061 0.000 1.308 175 C CA 0.671 59.744 59.018 0.093 0.000 2.428 175 C CB 0.738 28.601 27.740 0.205 0.000 2.529 175 C HN -0.198 8.083 8.230 0.086 0.000 0.657 176 L N 1.829 123.075 121.223 0.038 0.000 2.044 176 L HA -0.122 4.223 4.340 0.008 0.000 0.205 176 L C 1.517 178.368 176.870 -0.032 0.000 1.075 176 L CA 3.046 57.889 54.840 0.005 0.000 0.747 176 L CB 0.297 42.358 42.059 0.002 0.000 0.903 176 L HN 0.518 8.777 8.230 0.048 0.000 0.435 177 E N -1.655 118.489 120.200 -0.094 0.000 2.122 177 E HA -0.075 4.190 4.350 -0.141 0.000 0.190 177 E C -0.356 176.080 176.600 -0.273 0.000 0.977 177 E CA 1.269 57.535 56.400 -0.223 0.000 0.820 177 E CB 0.521 30.004 29.700 -0.361 0.000 0.770 177 E HN 0.102 8.421 8.360 -0.068 0.000 0.462 178 H N -0.879 118.198 119.070 0.011 0.000 2.820 178 H HA 0.138 4.701 4.556 0.012 0.000 0.278 178 H C -0.439 174.896 175.328 0.012 0.000 1.142 178 H CA -0.595 55.460 56.048 0.011 0.000 1.346 178 H CB -0.409 29.359 29.762 0.010 0.000 1.438 178 H HN -0.227 8.007 8.280 -0.077 0.000 0.473 179 E N 3.694 123.950 120.200 0.094 0.000 2.170 179 E HA -0.157 4.229 4.350 0.060 0.000 0.191 179 E C 0.262 176.906 176.600 0.073 0.000 0.981 179 E CA 1.928 58.367 56.400 0.065 0.000 0.830 179 E CB 0.125 29.848 29.700 0.039 0.000 0.775 179 E HN 0.052 8.456 8.360 0.072 0.000 0.470 180 D N -1.508 118.940 120.400 0.080 0.000 2.538 180 D HA 0.065 4.739 4.640 0.056 0.000 0.234 180 D C -1.165 175.169 176.300 0.056 0.000 1.191 180 D CA -0.149 53.889 54.000 0.062 0.000 0.828 180 D CB -1.139 39.691 40.800 0.051 0.000 0.981 180 D HN -0.271 8.155 8.370 0.094 0.000 0.490 181 E N -1.063 119.177 120.200 0.067 0.000 2.367 181 E HA 0.141 4.499 4.350 0.014 0.000 0.292 181 E C -1.996 174.626 176.600 0.038 0.000 0.900 181 E CA -0.218 56.201 56.400 0.032 0.000 0.807 181 E CB 3.405 33.095 29.700 -0.017 0.000 1.337 181 E HN -0.406 7.899 8.360 0.085 0.105 0.394 182 K N 4.021 124.437 120.400 0.028 0.000 2.202 182 K HA -0.028 4.317 4.320 0.042 0.000 0.264 182 K C 0.064 176.674 176.600 0.016 0.000 1.010 182 K CA -0.398 55.908 56.287 0.032 0.000 0.940 182 K CB 0.454 32.976 32.500 0.037 0.000 0.983 182 K HN 0.195 8.458 8.250 0.022 0.000 0.475 183 V N -2.019 117.907 119.914 0.021 0.000 3.672 183 V HA -0.342 3.839 4.120 0.006 -0.057 0.301 183 V C -0.656 175.442 176.094 0.006 0.000 1.123 183 V CA 1.084 63.392 62.300 0.013 0.000 1.210 183 V CB 0.131 31.968 31.823 0.024 0.000 1.089 183 V HN -0.043 8.164 8.190 0.028 0.000 0.491 184 N N 0.149 118.852 118.700 0.004 0.000 2.428 184 N HA 0.190 4.934 4.740 0.006 0.000 0.249 184 N C -1.150 174.372 175.510 0.020 0.000 1.092 184 N CA 0.719 53.772 53.050 0.005 0.000 0.833 184 N CB 3.306 41.787 38.487 -0.010 0.000 1.575 184 N HN 0.164 8.547 8.380 0.004 0.000 0.476 185 M N -5.132 114.485 119.600 0.029 0.000 3.604 185 M HA 0.115 4.638 4.480 0.073 0.000 0.301 185 M C -2.938 173.426 176.300 0.107 0.000 1.414 185 M CA 0.313 55.650 55.300 0.062 0.000 0.860 185 M CB 4.318 36.945 32.600 0.045 0.000 1.797 185 M HN -0.777 7.523 8.290 0.016 0.000 0.489 186 Y N -1.353 118.945 120.300 -0.004 0.000 2.328 186 Y HA 0.315 4.855 4.550 -0.016 0.000 0.336 186 Y C -2.581 173.326 175.900 0.011 0.000 0.960 186 Y CA -1.345 56.753 58.100 -0.004 0.000 1.134 186 Y CB 1.617 40.076 38.460 -0.001 0.000 1.166 186 Y HN 0.101 8.491 8.280 0.183 0.000 0.464 187 C N 9.914 128.861 119.300 -0.587 0.000 2.416 187 C HA 0.292 4.768 4.460 -0.318 -0.208 0.355 187 C C 0.913 175.308 174.990 -0.993 0.000 1.211 187 C CA 0.048 58.753 59.018 -0.522 0.000 1.699 187 C CB -1.823 25.820 27.740 -0.161 0.000 2.310 187 C HN 0.300 8.322 8.230 -0.348 0.000 0.539 188 V N 8.977 128.441 119.914 -0.750 0.000 2.667 188 V HA -0.318 3.399 4.120 -0.672 0.000 0.252 188 V C 1.009 176.969 176.094 -0.223 0.000 1.065 188 V CA 3.596 65.613 62.300 -0.473 0.000 1.083 188 V CB -0.361 31.395 31.823 -0.110 0.000 0.692 188 V HN 0.631 8.541 8.190 -0.466 0.000 0.468 189 T N -0.507 113.919 114.554 -0.212 0.000 2.643 189 T HA -0.295 3.976 4.350 -0.131 0.000 0.264 189 T C 0.778 175.377 174.700 -0.169 0.000 1.045 189 T CA 3.421 65.410 62.100 -0.185 0.000 1.155 189 T CB 0.016 68.715 68.868 -0.281 0.000 0.863 189 T HN -0.303 7.774 8.240 -0.225 0.028 0.420 190 D N -1.469 118.824 120.400 -0.177 0.000 2.348 190 D HA 0.017 4.608 4.640 -0.082 0.000 0.211 190 D C -0.616 175.664 176.300 -0.033 0.000 0.998 190 D CA 0.071 54.019 54.000 -0.087 0.000 0.873 190 D CB 0.325 41.115 40.800 -0.016 0.000 0.925 190 D HN -0.410 7.838 8.370 -0.203 0.000 0.524 191 D N -1.551 118.799 120.400 -0.083 0.000 2.760 191 D HA -0.451 4.318 4.640 0.106 -0.066 0.244 191 D C -1.674 174.753 176.300 0.212 0.000 1.123 191 D CA 1.548 55.608 54.000 0.101 0.000 0.719 191 D CB -1.497 39.393 40.800 0.149 0.000 1.045 191 D HN -0.276 7.824 8.370 -0.211 0.143 0.426 192 Q N -1.509 118.366 119.800 0.126 0.000 2.364 192 Q HA 0.110 4.597 4.340 0.244 0.000 0.251 192 Q C -1.792 174.283 176.000 0.126 0.000 0.927 192 Q CA -0.513 55.388 55.803 0.164 0.000 0.924 192 Q CB 3.149 31.933 28.738 0.077 0.000 1.419 192 Q HN -0.394 7.779 8.270 -0.162 0.000 0.427 193 L N 5.602 126.963 121.223 0.229 0.000 2.529 193 L HA -0.175 4.309 4.340 0.240 0.000 0.287 193 L C -0.390 176.486 176.870 0.009 0.000 1.241 193 L CA 1.655 56.591 54.840 0.161 0.000 0.857 193 L CB 0.687 42.821 42.059 0.124 0.000 1.113 193 L HN 0.408 8.782 8.230 0.241 0.000 0.504 194 I N -5.157 115.394 120.570 -0.031 0.000 3.458 194 I HA 0.570 4.688 4.170 -0.086 0.000 0.316 194 I C -1.877 174.207 176.117 -0.054 0.000 1.202 194 I CA -2.431 58.805 61.300 -0.107 0.000 0.929 194 I CB 2.916 40.731 38.000 -0.309 0.000 1.340 194 I HN 0.154 8.370 8.210 0.011 0.000 0.481 195 C N -3.059 116.203 119.300 -0.064 0.000 3.119 195 C HA 0.730 5.196 4.460 -0.032 -0.025 0.359 195 C C 0.336 175.283 174.990 -0.072 0.000 1.486 195 C CA -2.509 56.477 59.018 -0.053 0.000 1.556 195 C CB 3.134 30.841 27.740 -0.055 0.000 2.063 195 C HN 0.349 8.529 8.230 -0.083 0.000 0.454 196 A N -0.314 122.461 122.820 -0.075 0.000 1.929 196 A HA -0.190 4.102 4.320 -0.046 0.000 0.216 196 A C 1.499 179.024 177.584 -0.098 0.000 1.176 196 A CA 2.770 54.766 52.037 -0.068 0.000 0.628 196 A CB -0.302 18.665 19.000 -0.055 0.000 0.816 196 A HN 0.658 8.765 8.150 -0.071 0.000 0.444 197 L N -3.199 117.912 121.223 -0.187 0.000 2.265 197 L HA -0.313 3.924 4.340 -0.170 0.000 0.215 197 L C 1.688 178.457 176.870 -0.168 0.000 1.117 197 L CA 2.609 57.289 54.840 -0.267 0.000 0.782 197 L CB -0.232 41.451 42.059 -0.626 0.000 0.914 197 L HN -0.559 7.709 8.230 -0.211 -0.164 0.441 198 C N -1.775 117.468 119.300 -0.094 0.000 2.485 198 C HA -0.237 4.313 4.460 0.149 0.000 0.278 198 C C 1.764 176.826 174.990 0.121 0.000 1.356 198 C CA 3.149 62.217 59.018 0.083 0.000 1.747 198 C CB -1.396 26.381 27.740 0.061 0.000 2.001 198 C HN -0.364 7.655 8.230 -0.125 0.136 0.501 199 K N -1.903 118.519 120.400 0.037 0.000 2.432 199 K HA -0.153 4.196 4.320 0.061 0.007 0.196 199 K C 1.277 177.870 176.600 -0.012 0.000 1.038 199 K CA 2.626 58.928 56.287 0.026 0.000 0.986 199 K CB -0.202 32.300 32.500 0.004 0.000 0.782 199 K HN -0.634 7.510 8.250 -0.013 0.098 0.485 200 L N -2.617 118.595 121.223 -0.018 0.000 2.445 200 L HA -0.025 4.299 4.340 -0.026 0.000 0.207 200 L C 1.066 177.927 176.870 -0.015 0.000 1.053 200 L CA 1.613 56.439 54.840 -0.024 0.000 0.841 200 L CB 0.743 42.782 42.059 -0.033 0.000 1.074 200 L HN -0.510 7.538 8.230 -0.023 0.168 0.479 201 V N -2.469 117.445 119.914 -0.001 0.000 2.500 201 V HA -0.038 4.089 4.120 0.012 0.000 0.243 201 V C 1.066 177.179 176.094 0.031 0.000 1.039 201 V CA 0.663 62.976 62.300 0.023 0.000 1.053 201 V CB 0.115 31.972 31.823 0.057 0.000 0.695 201 V HN 0.025 8.085 8.190 -0.009 0.125 0.463 202 G N -0.767 108.068 108.800 0.060 0.000 2.608 202 G HA2 0.013 3.996 3.960 0.038 0.000 0.212 202 G HA3 0.013 4.104 3.960 0.146 -0.044 0.212 202 G C -0.864 173.988 174.900 -0.079 0.000 1.572 202 G CA -0.029 45.099 45.100 0.046 0.000 1.064 202 G HN -1.013 7.220 8.290 0.079 0.104 0.556 203 R N -1.150 119.193 120.500 -0.262 0.000 2.629 203 R HA 0.115 4.301 4.340 -0.256 0.000 0.408 203 R C -0.179 175.637 176.300 -0.808 0.000 1.057 203 R CA -0.111 55.749 56.100 -0.400 0.000 1.119 203 R CB 0.666 30.777 30.300 -0.315 0.000 1.403 203 R HN 0.233 8.290 8.270 -0.355 0.000 0.576 204 H N 0.338 119.148 119.070 -0.433 0.000 2.640 204 H HA 0.216 3.949 4.556 -1.371 0.000 0.312 204 H C -0.625 174.519 175.328 -0.306 0.000 1.110 204 H CA 0.291 56.010 56.048 -0.548 0.000 1.098 204 H CB -0.431 29.242 29.762 -0.148 0.000 1.485 204 H HN -0.803 7.295 8.280 -0.204 0.060 0.526 205 R N -2.615 117.748 120.500 -0.229 0.000 2.156 205 R HA 0.022 4.331 4.340 -0.051 0.000 0.207 205 R C 0.632 176.890 176.300 -0.069 0.000 1.040 205 R CA 0.601 56.641 56.100 -0.100 0.000 1.013 205 R CB 0.333 30.582 30.300 -0.085 0.000 0.931 205 R HN -0.273 7.685 8.270 -0.349 0.102 0.465 206 D N -1.518 118.823 120.400 -0.098 0.000 2.395 206 D HA 0.159 4.804 4.640 0.009 0.000 0.213 206 D C -0.341 176.031 176.300 0.120 0.000 1.110 206 D CA 0.598 54.600 54.000 0.005 0.000 0.835 206 D CB 0.529 41.334 40.800 0.008 0.000 0.965 206 D HN 0.058 8.297 8.370 -0.219 0.000 0.505 207 H N -0.980 118.089 119.070 -0.002 0.000 2.581 207 H HA 0.153 4.700 4.556 -0.014 0.000 0.369 207 H C -1.082 174.239 175.328 -0.012 0.000 1.351 207 H CA -0.821 55.225 56.048 -0.002 0.000 1.434 207 H CB 1.018 30.802 29.762 0.036 0.000 1.558 207 H HN -0.511 7.698 8.280 -0.001 0.071 0.608 208 Q N -0.528 119.326 119.800 0.090 0.000 2.230 208 Q HA 0.230 4.589 4.340 0.031 0.000 0.253 208 Q C -0.816 175.170 176.000 -0.025 0.000 0.919 208 Q CA -0.047 55.766 55.803 0.017 0.000 0.908 208 Q CB 1.562 30.290 28.738 -0.016 0.000 1.245 208 Q HN -0.055 8.245 8.270 0.050 0.000 0.437 209 V N -3.881 116.027 119.914 -0.011 0.000 3.112 209 V HA 1.069 5.343 4.120 -0.088 -0.207 0.310 209 V C -1.707 174.406 176.094 0.033 0.000 1.364 209 V CA -3.347 58.942 62.300 -0.018 0.000 1.058 209 V CB 4.067 35.891 31.823 0.001 0.000 1.079 209 V HN 0.080 8.275 8.190 0.008 0.000 0.463 210 A N -0.156 122.707 122.820 0.073 0.000 2.411 210 A HA 0.335 4.691 4.320 0.060 0.000 0.285 210 A C -1.574 176.050 177.584 0.068 0.000 1.129 210 A CA -0.470 51.617 52.037 0.083 0.000 0.736 210 A CB 1.394 20.471 19.000 0.128 0.000 1.186 210 A HN 0.190 8.390 8.150 0.083 0.000 0.445 211 A N 2.002 124.849 122.820 0.045 0.000 2.309 211 A HA 0.138 4.481 4.320 0.038 0.000 0.298 211 A C -0.069 177.533 177.584 0.030 0.000 1.165 211 A CA -0.482 51.576 52.037 0.035 0.000 0.821 211 A CB 0.462 19.477 19.000 0.025 0.000 1.102 211 A HN 0.214 8.388 8.150 0.039 0.000 0.500 212 L N 1.553 122.791 121.223 0.026 0.000 2.912 212 L HA -0.278 4.072 4.340 0.017 0.000 0.582 212 L C -1.325 175.558 176.870 0.021 0.000 1.001 212 L CA -0.143 54.709 54.840 0.020 0.000 1.305 212 L CB 0.465 42.534 42.059 0.016 0.000 1.620 212 L HN 0.280 8.527 8.230 0.027 0.000 0.785 213 S N 4.657 120.367 115.700 0.017 0.000 2.555 213 S HA -0.020 4.460 4.470 0.017 0.000 0.293 213 S C 0.171 174.777 174.600 0.010 0.000 1.248 213 S CA 0.229 58.437 58.200 0.013 0.000 1.096 213 S CB 0.265 63.468 63.200 0.005 0.000 0.881 213 S HN -0.077 8.242 8.310 0.016 0.000 0.498 214 E N 0.000 120.207 120.200 0.012 0.000 0.000 214 E HA 0.000 4.356 4.350 0.010 0.000 0.000 214 E CA 0.000 56.406 56.400 0.010 0.000 0.000 214 E CB 0.000 29.707 29.700 0.012 0.000 0.000 214 E HN 0.000 8.370 8.360 0.016 0.000 0.000