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 3ld0_1_a DATA FIRST_RESID 201 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.298 176.300 -0.003 0.000 1.140 201 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 201 M CB 0.000 32.600 32.600 0.000 0.000 1.302 202 V N 3.925 123.837 119.914 -0.004 0.000 2.343 202 V HA -0.061 4.063 4.120 0.006 0.000 0.247 202 V C 0.704 176.795 176.094 -0.005 0.000 1.051 202 V CA 1.594 63.890 62.300 -0.006 0.000 1.036 202 V CB -0.229 31.589 31.823 -0.008 0.000 0.654 202 V HN 0.659 nan 8.190 nan 0.000 0.451 203 I N 0.119 120.687 120.570 -0.003 0.000 2.448 203 I HA 0.563 4.737 4.170 0.006 0.000 0.281 203 I C -0.062 176.056 176.117 0.001 0.000 1.027 203 I CA -0.294 61.005 61.300 -0.002 0.000 1.111 203 I CB 1.395 39.394 38.000 -0.002 0.000 1.236 203 I HN 0.119 nan 8.210 nan 0.000 0.452 204 A N 4.061 126.882 122.820 0.002 0.000 2.252 204 A HA 0.504 4.827 4.320 0.006 0.000 0.305 204 A C 1.229 178.816 177.584 0.005 0.000 1.097 204 A CA -0.273 51.766 52.037 0.003 0.000 0.849 204 A CB 0.629 19.630 19.000 0.002 0.000 1.142 204 A HN 0.700 nan 8.150 nan 0.000 0.499 205 T N 0.858 115.415 114.554 0.006 0.000 2.653 205 T HA -0.204 4.150 4.350 0.006 0.000 0.268 205 T C 1.376 176.080 174.700 0.007 0.000 1.035 205 T CA 2.342 64.447 62.100 0.007 0.000 1.154 205 T CB -0.459 68.413 68.868 0.007 0.000 0.862 205 T HN 0.914 nan 8.240 nan 0.000 0.441 206 D N 1.225 121.628 120.400 0.005 0.000 2.350 206 D HA -0.101 4.543 4.640 0.006 0.000 0.216 206 D C 1.289 177.591 176.300 0.004 0.000 0.968 206 D CA 0.723 54.725 54.000 0.004 0.000 0.894 206 D CB -0.425 40.377 40.800 0.003 0.000 0.909 206 D HN 0.281 nan 8.370 nan 0.000 0.520 207 D N -0.321 120.081 120.400 0.004 0.000 2.347 207 D HA 0.075 4.718 4.640 0.006 0.000 0.213 207 D C 1.874 178.177 176.300 0.006 0.000 0.985 207 D CA 0.283 54.285 54.000 0.003 0.000 0.879 207 D CB 0.537 41.338 40.800 0.001 0.000 0.919 207 D HN 0.349 nan 8.370 nan 0.000 0.526 208 L N -0.023 121.205 121.223 0.008 0.000 2.500 208 L HA 0.203 4.547 4.340 0.006 0.000 0.219 208 L C 0.745 177.623 176.870 0.013 0.000 1.057 208 L CA 0.174 55.021 54.840 0.013 0.000 0.854 208 L CB 0.363 42.432 42.059 0.016 0.000 1.078 208 L HN -0.075 nan 8.230 nan 0.000 0.480 209 E N -0.269 119.938 120.200 0.011 0.000 2.413 209 E HA 0.525 4.878 4.350 0.006 0.000 0.277 209 E C -1.149 175.455 176.600 0.008 0.000 0.958 209 E CA -0.797 55.610 56.400 0.011 0.000 0.779 209 E CB 2.211 31.918 29.700 0.012 0.000 1.278 209 E HN -0.064 nan 8.360 nan 0.000 0.456 210 T N -1.353 113.205 114.554 0.007 0.000 2.903 210 T HA 0.395 4.749 4.350 0.006 0.000 0.299 210 T C -0.094 174.610 174.700 0.006 0.000 1.093 210 T CA -0.787 61.316 62.100 0.006 0.000 1.002 210 T CB 1.403 70.273 68.868 0.005 0.000 1.127 210 T HN 0.375 nan 8.240 nan 0.000 0.488 211 T N 1.719 116.276 114.554 0.005 0.000 2.905 211 T HA 0.063 4.417 4.350 0.006 0.000 0.299 211 T C 0.776 175.479 174.700 0.005 0.000 1.024 211 T CA -0.131 61.972 62.100 0.005 0.000 1.151 211 T CB -0.350 68.520 68.868 0.004 0.000 0.987 211 T HN 0.965 nan 8.240 nan 0.000 0.535 212 C N 8.418 127.721 119.300 0.005 0.000 2.651 212 C HA 0.207 4.671 4.460 0.006 0.000 0.410 212 C C -0.431 174.561 174.990 0.004 0.000 1.372 212 C CA -1.826 57.195 59.018 0.005 0.000 1.707 212 C CB -0.103 27.640 27.740 0.005 0.000 2.501 212 C HN 0.689 nan 8.230 nan 0.000 0.598 213 P HA -0.045 nan 4.420 nan 0.000 0.225 213 P C 0.751 178.053 177.300 0.003 0.000 1.156 213 P CA 1.428 64.530 63.100 0.003 0.000 0.787 213 P CB 0.105 31.807 31.700 0.003 0.000 0.802 214 N N -0.034 118.668 118.700 0.003 0.000 2.250 214 N HA -0.076 4.667 4.740 0.006 0.000 0.181 214 N C 1.678 177.190 175.510 0.003 0.000 1.017 214 N CA 1.408 54.459 53.050 0.003 0.000 0.866 214 N CB -0.802 37.687 38.487 0.003 0.000 0.985 214 N HN 0.332 nan 8.380 nan 0.000 0.429 215 C N -2.013 117.289 119.300 0.003 0.000 3.070 215 C HA 0.442 4.905 4.460 0.006 0.000 0.280 215 C C 0.782 175.774 174.990 0.003 0.000 1.264 215 C CA -0.689 58.331 59.018 0.003 0.000 1.690 215 C CB -1.095 26.648 27.740 0.004 0.000 2.049 215 C HN 0.414 nan 8.230 nan 0.000 0.636 216 N N 0.813 119.515 118.700 0.003 0.000 2.747 216 N HA -0.082 4.662 4.740 0.006 0.000 0.249 216 N C 0.930 176.442 175.510 0.003 0.000 1.107 216 N CA 1.651 54.703 53.050 0.003 0.000 0.707 216 N CB -1.419 37.069 38.487 0.003 0.000 1.054 216 N HN 1.706 nan 8.380 nan 0.000 0.555 217 G N -2.635 106.168 108.800 0.004 0.000 2.176 217 G HA2 -0.300 3.664 3.960 0.006 0.000 0.232 217 G HA3 -0.300 3.664 3.960 0.006 0.000 0.232 217 G C 0.877 175.779 174.900 0.004 0.000 0.986 217 G CA 1.026 46.129 45.100 0.004 0.000 0.643 217 G HN 1.477 nan 8.290 nan 0.000 0.522 218 S N 0.038 115.741 115.700 0.004 0.000 2.496 218 S HA 0.374 4.848 4.470 0.006 0.000 0.224 218 S C 2.410 177.012 174.600 0.004 0.000 0.996 218 S CA 1.584 59.786 58.200 0.004 0.000 0.927 218 S CB -0.039 63.163 63.200 0.003 0.000 0.774 218 S HN 2.377 nan 8.310 nan 0.000 0.524 219 G N 1.374 110.177 108.800 0.004 0.000 2.168 219 G HA2 -0.237 3.727 3.960 0.006 0.000 0.263 219 G HA3 -0.237 3.727 3.960 0.006 0.000 0.263 219 G C 0.077 174.979 174.900 0.004 0.000 0.977 219 G CA 0.357 45.460 45.100 0.005 0.000 0.659 219 G HN 0.568 nan 8.290 nan 0.000 0.533 220 R N 0.032 120.534 120.500 0.004 0.000 2.778 220 R HA 0.700 5.044 4.340 0.006 0.000 0.277 220 R C -0.356 175.946 176.300 0.003 0.000 0.977 220 R CA -0.833 55.269 56.100 0.003 0.000 0.950 220 R CB 1.620 31.922 30.300 0.003 0.000 1.165 220 R HN 0.432 nan 8.270 nan 0.000 0.474 221 E N 1.871 122.073 120.200 0.003 0.000 3.284 221 E HA 0.097 4.451 4.350 0.006 0.000 0.277 221 E C -0.832 175.770 176.600 0.003 0.000 1.218 221 E CA -0.265 56.137 56.400 0.003 0.000 0.925 221 E CB 0.566 30.268 29.700 0.003 0.000 1.409 221 E HN 0.295 nan 8.360 nan 0.000 0.388 222 E N 2.487 122.688 120.200 0.002 0.000 2.653 222 E HA -0.053 4.301 4.350 0.006 0.000 0.264 222 E C -1.616 174.985 176.600 0.002 0.000 0.949 222 E CA -0.565 55.836 56.400 0.002 0.000 0.953 222 E CB 0.367 30.068 29.700 0.002 0.000 0.925 222 E HN 0.441 nan 8.360 nan 0.000 0.475 223 P HA 0.209 nan 4.420 nan 0.000 0.243 223 P C -0.368 176.933 177.300 0.002 0.000 1.672 223 P CA 0.083 63.185 63.100 0.002 0.000 1.000 223 P CB 0.705 32.406 31.700 0.002 0.000 1.562 224 E N 1.221 121.422 120.200 0.002 0.000 2.320 224 E HA 0.435 4.789 4.350 0.006 0.000 0.264 224 E C -2.690 173.912 176.600 0.003 0.000 0.923 224 E CA -2.450 53.952 56.400 0.003 0.000 0.796 224 E CB 1.290 30.992 29.700 0.003 0.000 1.262 224 E HN 0.073 nan 8.360 nan 0.000 0.428 225 P HA 0.013 nan 4.420 nan 0.000 0.272 225 P C 0.188 177.491 177.300 0.004 0.000 1.223 225 P CA -0.309 62.793 63.100 0.004 0.000 0.784 225 P CB 0.541 32.244 31.700 0.004 0.000 0.923 226 C N 5.148 124.451 119.300 0.004 0.000 2.648 226 C HA 0.150 4.613 4.460 0.006 0.000 0.415 226 C C -0.966 174.027 174.990 0.005 0.000 1.366 226 C CA -1.259 57.762 59.018 0.004 0.000 1.756 226 C CB -0.872 26.870 27.740 0.004 0.000 2.549 226 C HN 0.447 nan 8.230 nan 0.000 0.597 227 P HA -0.028 nan 4.420 nan 0.000 0.229 227 P C 1.228 178.532 177.300 0.006 0.000 1.160 227 P CA 1.075 64.178 63.100 0.005 0.000 0.777 227 P CB -0.055 31.648 31.700 0.005 0.000 0.814 228 K N 0.503 120.906 120.400 0.006 0.000 2.116 228 K HA -0.067 4.257 4.320 0.006 0.000 0.203 228 K C 1.320 177.925 176.600 0.008 0.000 1.052 228 K CA 1.674 57.964 56.287 0.006 0.000 0.952 228 K CB -0.195 32.308 32.500 0.005 0.000 0.729 228 K HN 0.247 nan 8.250 nan 0.000 0.446 229 C N -0.573 118.731 119.300 0.007 0.000 3.243 229 C HA 0.419 4.882 4.460 0.006 0.000 0.286 229 C C 0.690 175.685 174.990 0.009 0.000 1.373 229 C CA -0.759 58.264 59.018 0.008 0.000 1.749 229 C CB -0.718 27.027 27.740 0.008 0.000 2.313 229 C HN 0.577 nan 8.230 nan 0.000 0.644 230 L N 1.599 122.827 121.223 0.008 0.000 3.843 230 L HA -0.053 4.290 4.340 0.006 0.000 0.411 230 L C 1.197 178.071 176.870 0.007 0.000 1.205 230 L CA 1.418 56.263 54.840 0.008 0.000 0.945 230 L CB -1.493 40.571 42.059 0.009 0.000 1.929 230 L HN 1.502 nan 8.230 nan 0.000 0.934 231 G N -1.498 107.306 108.800 0.006 0.000 2.179 231 G HA2 -0.385 3.579 3.960 0.006 0.000 0.260 231 G HA3 -0.385 3.579 3.960 0.006 0.000 0.260 231 G C 1.011 175.915 174.900 0.006 0.000 0.977 231 G CA 0.505 45.609 45.100 0.006 0.000 0.641 231 G HN 0.563 nan 8.290 nan 0.000 0.533 232 K N -0.059 120.345 120.400 0.007 0.000 2.365 232 K HA 0.363 4.687 4.320 0.006 0.000 0.197 232 K C 2.056 178.660 176.600 0.007 0.000 1.042 232 K CA 0.711 57.002 56.287 0.008 0.000 0.987 232 K CB 0.001 32.507 32.500 0.009 0.000 0.779 232 K HN 1.286 nan 8.250 nan 0.000 0.484 233 G N 1.363 110.167 108.800 0.007 0.000 2.184 233 G HA2 -0.256 3.708 3.960 0.006 0.000 0.264 233 G HA3 -0.256 3.708 3.960 0.006 0.000 0.264 233 G C 0.068 174.972 174.900 0.006 0.000 0.975 233 G CA 0.423 45.526 45.100 0.006 0.000 0.642 233 G HN 0.279 nan 8.290 nan 0.000 0.536 234 V N -1.744 118.175 119.914 0.007 0.000 3.049 234 V HA 0.882 5.005 4.120 0.006 0.000 0.309 234 V C 0.068 176.167 176.094 0.009 0.000 1.148 234 V CA -1.049 61.256 62.300 0.008 0.000 0.990 234 V CB 2.097 33.925 31.823 0.009 0.000 1.039 234 V HN 1.084 nan 8.190 nan 0.000 0.430 235 I N 0.612 121.188 120.570 0.009 0.000 2.797 235 I HA 0.703 4.877 4.170 0.006 0.000 0.307 235 I C -0.563 175.561 176.117 0.011 0.000 1.033 235 I CA -1.129 60.177 61.300 0.010 0.000 1.071 235 I CB 2.053 40.058 38.000 0.008 0.000 1.255 235 I HN 0.601 nan 8.210 nan 0.000 0.445 236 L N 2.808 124.039 121.223 0.014 0.000 2.395 236 L HA 0.382 4.726 4.340 0.006 0.000 0.269 236 L C 0.862 177.739 176.870 0.012 0.000 1.133 236 L CA -0.436 54.413 54.840 0.016 0.000 0.812 236 L CB 1.345 43.417 42.059 0.022 0.000 1.125 236 L HN 0.828 nan 8.230 nan 0.000 0.452 237 T N -1.329 113.231 114.554 0.011 0.000 2.862 237 T HA 0.412 4.765 4.350 0.006 0.000 0.276 237 T C 1.118 175.823 174.700 0.007 0.000 0.974 237 T CA -0.157 61.947 62.100 0.007 0.000 0.966 237 T CB 1.494 70.365 68.868 0.006 0.000 1.072 237 T HN 0.612 nan 8.240 nan 0.000 0.538 238 A N 0.073 122.894 122.820 0.002 0.000 1.902 238 A HA -0.108 4.216 4.320 0.006 0.000 0.217 238 A C 2.393 179.978 177.584 0.002 0.000 1.181 238 A CA 2.070 54.106 52.037 -0.002 0.000 0.623 238 A CB -1.297 17.698 19.000 -0.007 0.000 0.818 238 A HN 0.875 nan 8.150 nan 0.000 0.443 239 Q N -0.073 119.728 119.800 0.003 0.000 2.084 239 Q HA -0.027 4.317 4.340 0.006 0.000 0.202 239 Q C 1.954 177.964 176.000 0.017 0.000 0.978 239 Q CA 2.249 58.055 55.803 0.004 0.000 0.844 239 Q CB -1.043 27.695 28.738 0.000 0.000 0.898 239 Q HN 0.477 nan 8.270 nan 0.000 0.426 240 G N -0.510 108.302 108.800 0.020 0.000 2.418 240 G HA2 -0.290 3.673 3.960 0.006 0.000 0.217 240 G HA3 -0.290 3.673 3.960 0.006 0.000 0.217 240 G C 1.588 176.516 174.900 0.048 0.000 1.158 240 G CA 1.007 46.126 45.100 0.032 0.000 0.771 240 G HN 0.457 nan 8.290 nan 0.000 0.545 241 S N -0.181 115.543 115.700 0.041 0.000 2.356 241 S HA -0.141 4.333 4.470 0.006 0.000 0.223 241 S C 2.529 177.178 174.600 0.082 0.000 1.032 241 S CA 2.283 60.515 58.200 0.053 0.000 1.005 241 S CB -0.690 62.524 63.200 0.023 0.000 0.867 241 S HN 0.374 nan 8.310 nan 0.000 0.449 242 T N 2.725 117.312 114.554 0.055 0.000 2.684 242 T HA -0.033 4.320 4.350 0.006 0.000 0.267 242 T C 1.731 176.515 174.700 0.141 0.000 1.036 242 T CA 1.619 63.762 62.100 0.072 0.000 1.148 242 T CB -0.416 68.465 68.868 0.021 0.000 0.863 242 T HN 0.318 nan 8.240 nan 0.000 0.436 243 L N 0.273 121.562 121.223 0.109 0.000 2.027 243 L HA 0.014 4.358 4.340 0.006 0.000 0.206 243 L C 2.546 179.536 176.870 0.200 0.000 1.074 243 L CA 0.984 55.911 54.840 0.145 0.000 0.745 243 L CB -0.519 41.592 42.059 0.087 0.000 0.898 243 L HN 0.242 nan 8.230 nan 0.000 0.433 244 L N -0.668 120.642 121.223 0.145 0.000 2.046 244 L HA -0.294 4.050 4.340 0.006 0.000 0.208 244 L C 2.801 179.751 176.870 0.134 0.000 1.077 244 L CA 1.462 56.372 54.840 0.117 0.000 0.747 244 L CB -0.553 41.558 42.059 0.088 0.000 0.896 244 L HN 0.456 nan 8.230 nan 0.000 0.432 245 H N -0.753 118.367 119.070 0.083 0.000 2.321 245 H HA -0.282 4.277 4.556 0.004 0.000 0.300 245 H C 2.165 177.557 175.328 0.106 0.000 1.087 245 H CA 2.356 58.448 56.048 0.072 0.000 1.319 245 H CB -0.239 29.568 29.762 0.075 0.000 1.379 245 H HN 0.415 nan 8.280 nan 0.000 0.501 246 F N 1.421 121.440 119.950 0.115 0.000 2.095 246 F HA -0.220 4.309 4.527 0.004 0.000 0.298 246 F C 2.367 178.216 175.800 0.081 0.000 1.104 246 F CA 1.156 59.225 58.000 0.116 0.000 1.232 246 F CB -0.528 38.534 39.000 0.103 0.000 0.987 246 F HN 0.064 nan 8.300 nan 0.000 0.475 247 I N 1.009 121.557 120.570 -0.037 0.000 2.142 247 I HA -0.287 3.886 4.170 0.006 0.000 0.240 247 I C 2.286 178.272 176.117 -0.218 0.000 1.078 247 I CA 1.571 62.767 61.300 -0.173 0.000 1.343 247 I CB -1.447 36.550 38.000 -0.006 0.000 1.046 247 I HN 0.232 nan 8.210 nan 0.000 0.405 248 K N 0.547 120.842 120.400 -0.175 0.000 2.097 248 K HA -0.223 4.100 4.320 0.006 0.000 0.206 248 K C 2.111 178.464 176.600 -0.412 0.000 1.049 248 K CA 1.281 57.438 56.287 -0.216 0.000 0.933 248 K CB -0.185 32.225 32.500 -0.150 0.000 0.717 248 K HN 0.259 nan 8.250 nan 0.000 0.442 249 K N 0.642 120.742 120.400 -0.500 0.000 2.057 249 K HA -0.167 4.157 4.320 0.006 0.000 0.207 249 K C 1.740 177.797 176.600 -0.905 0.000 1.049 249 K CA 1.390 57.250 56.287 -0.711 0.000 0.931 249 K CB 0.038 32.167 32.500 -0.618 0.000 0.714 249 K HN 0.334 nan 8.250 nan 0.000 0.440 250 H N -0.922 117.793 119.070 -0.591 0.000 2.563 250 H HA 0.109 4.667 4.556 0.005 0.000 0.264 250 H C 1.775 176.911 175.328 -0.319 0.000 0.957 250 H CA 0.761 56.535 56.048 -0.457 0.000 1.173 250 H CB 0.577 30.025 29.762 -0.522 0.000 1.420 250 H HN 0.238 nan 8.280 nan 0.000 0.551 251 I N -1.259 119.172 120.570 -0.232 0.000 3.300 251 I HA -0.056 4.118 4.170 0.006 0.000 0.279 251 I C 0.903 177.013 176.117 -0.012 0.000 1.172 251 I CA 0.422 61.665 61.300 -0.095 0.000 1.431 251 I CB 0.369 38.319 38.000 -0.082 0.000 1.240 251 I HN 0.178 nan 8.210 nan 0.000 0.453 252 H N -0.587 118.422 119.070 -0.102 0.000 4.836 252 H HA -0.258 4.301 4.556 0.005 0.000 0.067 252 H C 0.780 176.070 175.328 -0.063 0.000 0.594 252 H CA 1.771 57.765 56.048 -0.090 0.000 0.978 252 H CB -0.725 28.988 29.762 -0.082 0.000 0.436 252 H HN 0.293 nan 8.280 nan 0.000 0.790 253 E N 0.000 120.252 120.200 0.086 0.000 0.000 253 E HA 0.000 4.354 4.350 0.006 0.000 0.000 253 E CA 0.000 56.422 56.400 0.037 0.000 0.000 253 E CB 0.000 29.715 29.700 0.026 0.000 0.000 253 E HN 0.000 nan 8.360 nan 0.000 0.000