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_j 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 0.000 176.300 176.300 -0.001 0.000 1.140 201 M CA 0.000 55.300 55.300 0.000 0.000 0.988 201 M CB 0.000 32.601 32.600 0.002 0.000 1.302 202 V N 4.000 123.913 119.914 -0.002 0.000 2.392 202 V HA -0.092 4.028 4.120 0.000 0.000 0.249 202 V C 0.724 176.817 176.094 -0.003 0.000 1.059 202 V CA 1.612 63.910 62.300 -0.004 0.000 1.051 202 V CB -0.420 31.399 31.823 -0.006 0.000 0.658 202 V HN 0.667 nan 8.190 nan 0.000 0.455 203 I N -0.054 120.516 120.570 -0.001 0.000 2.517 203 I HA 0.563 4.733 4.170 0.000 0.000 0.280 203 I C -0.000 176.119 176.117 0.004 0.000 1.061 203 I CA -0.333 60.968 61.300 0.001 0.000 1.091 203 I CB 1.390 39.391 38.000 0.002 0.000 1.205 203 I HN 0.101 nan 8.210 nan 0.000 0.459 204 A N 3.872 126.694 122.820 0.004 0.000 2.246 204 A HA 0.489 4.809 4.320 0.000 0.000 0.291 204 A C 1.201 178.789 177.584 0.007 0.000 1.103 204 A CA -0.163 51.876 52.037 0.005 0.000 0.844 204 A CB 0.420 19.422 19.000 0.003 0.000 1.136 204 A HN 0.667 nan 8.150 nan 0.000 0.500 205 T N 0.549 115.107 114.554 0.007 0.000 2.867 205 T HA -0.125 4.225 4.350 0.000 0.000 0.268 205 T C 1.322 176.026 174.700 0.008 0.000 1.057 205 T CA 1.846 63.951 62.100 0.008 0.000 1.136 205 T CB -0.388 68.485 68.868 0.008 0.000 0.874 205 T HN 0.864 nan 8.240 nan 0.000 0.466 206 D N 1.323 121.727 120.400 0.006 0.000 2.269 206 D HA -0.095 4.545 4.640 0.000 0.000 0.208 206 D C 1.235 177.538 176.300 0.005 0.000 0.963 206 D CA 0.742 54.745 54.000 0.005 0.000 0.864 206 D CB -0.412 40.390 40.800 0.004 0.000 0.936 206 D HN 0.202 nan 8.370 nan 0.000 0.505 207 D N -0.363 120.040 120.400 0.005 0.000 2.347 207 D HA 0.081 4.721 4.640 0.000 0.000 0.213 207 D C 1.815 178.119 176.300 0.007 0.000 0.985 207 D CA 0.284 54.286 54.000 0.005 0.000 0.879 207 D CB 0.419 41.221 40.800 0.003 0.000 0.919 207 D HN 0.338 nan 8.370 nan 0.000 0.526 208 L N -0.177 121.052 121.223 0.010 0.000 2.577 208 L HA 0.227 4.567 4.340 0.000 0.000 0.225 208 L C 0.667 177.546 176.870 0.015 0.000 1.053 208 L CA 0.117 54.966 54.840 0.015 0.000 0.866 208 L CB 0.385 42.455 42.059 0.018 0.000 1.132 208 L HN -0.068 nan 8.230 nan 0.000 0.486 209 E N -0.439 119.768 120.200 0.012 0.000 2.412 209 E HA 0.550 4.900 4.350 0.000 0.000 0.279 209 E C -1.106 175.500 176.600 0.009 0.000 0.984 209 E CA -0.780 55.627 56.400 0.011 0.000 0.788 209 E CB 2.215 31.923 29.700 0.013 0.000 1.277 209 E HN -0.060 nan 8.360 nan 0.000 0.455 210 T N -1.625 112.934 114.554 0.008 0.000 2.865 210 T HA 0.436 4.786 4.350 0.000 0.000 0.294 210 T C -0.120 174.584 174.700 0.006 0.000 1.119 210 T CA -0.779 61.325 62.100 0.006 0.000 1.007 210 T CB 1.276 70.147 68.868 0.005 0.000 1.225 210 T HN 0.373 nan 8.240 nan 0.000 0.515 211 T N 1.284 115.841 114.554 0.005 0.000 2.940 211 T HA 0.172 4.522 4.350 0.000 0.000 0.309 211 T C 0.557 175.259 174.700 0.005 0.000 1.056 211 T CA -0.245 61.858 62.100 0.005 0.000 1.137 211 T CB -0.116 68.754 68.868 0.004 0.000 0.976 211 T HN 0.924 nan 8.240 nan 0.000 0.547 212 C N 7.721 127.024 119.300 0.005 0.000 2.566 212 C HA 0.273 4.733 4.460 0.000 0.000 0.393 212 C C -0.532 174.460 174.990 0.004 0.000 1.309 212 C CA -1.981 57.040 59.018 0.005 0.000 1.801 212 C CB -0.033 27.710 27.740 0.005 0.000 2.493 212 C HN 0.681 nan 8.230 nan 0.000 0.575 213 P HA -0.084 nan 4.420 nan 0.000 0.219 213 P C 0.930 178.231 177.300 0.003 0.000 1.150 213 P CA 1.551 64.653 63.100 0.003 0.000 0.814 213 P CB 0.078 31.780 31.700 0.002 0.000 0.787 214 N N 0.087 118.789 118.700 0.003 0.000 2.188 214 N HA -0.100 4.640 4.740 0.000 0.000 0.184 214 N C 1.812 177.324 175.510 0.003 0.000 1.018 214 N CA 1.698 54.749 53.050 0.003 0.000 0.858 214 N CB -0.904 37.585 38.487 0.003 0.000 0.989 214 N HN 0.383 nan 8.380 nan 0.000 0.426 215 C N -2.487 116.815 119.300 0.003 0.000 3.403 215 C HA 0.418 4.878 4.460 0.000 0.000 0.317 215 C C 0.344 175.336 174.990 0.003 0.000 1.346 215 C CA -0.666 58.354 59.018 0.003 0.000 1.743 215 C CB -0.545 27.197 27.740 0.003 0.000 2.308 215 C HN 0.233 nan 8.230 nan 0.000 0.675 216 N N 1.514 120.215 118.700 0.003 0.000 2.740 216 N HA -0.124 4.616 4.740 0.000 0.000 0.248 216 N C 1.077 176.589 175.510 0.003 0.000 1.062 216 N CA 1.851 54.903 53.050 0.003 0.000 0.704 216 N CB -1.525 36.964 38.487 0.002 0.000 0.968 216 N HN 1.463 nan 8.380 nan 0.000 0.547 217 G N -1.906 106.896 108.800 0.004 0.000 2.279 217 G HA2 -0.378 3.582 3.960 0.000 0.000 0.223 217 G HA3 -0.378 3.582 3.960 0.000 0.000 0.223 217 G C 1.106 176.008 174.900 0.004 0.000 1.015 217 G CA 1.066 46.169 45.100 0.004 0.000 0.621 217 G HN 1.101 nan 8.290 nan 0.000 0.506 218 S N 0.631 116.333 115.700 0.003 0.000 2.400 218 S HA 0.238 4.708 4.470 0.000 0.000 0.232 218 S C 2.708 177.310 174.600 0.004 0.000 1.025 218 S CA 1.962 60.163 58.200 0.003 0.000 0.993 218 S CB -0.722 62.480 63.200 0.003 0.000 0.808 218 S HN 2.542 nan 8.310 nan 0.000 0.478 219 G N 1.207 110.010 108.800 0.004 0.000 2.166 219 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 219 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 219 G C 0.125 175.027 174.900 0.004 0.000 0.986 219 G CA 0.433 45.536 45.100 0.004 0.000 0.683 219 G HN 0.581 nan 8.290 nan 0.000 0.527 220 R N -0.253 120.249 120.500 0.003 0.000 2.892 220 R HA 0.739 5.079 4.340 0.000 0.000 0.265 220 R C -0.242 176.060 176.300 0.003 0.000 1.025 220 R CA -0.819 55.282 56.100 0.003 0.000 0.982 220 R CB 1.555 31.857 30.300 0.003 0.000 1.185 220 R HN 0.395 nan 8.270 nan 0.000 0.484 221 E N 1.241 121.443 120.200 0.003 0.000 3.428 221 E HA 0.123 4.473 4.350 0.000 0.000 0.286 221 E C -1.155 175.446 176.600 0.002 0.000 1.204 221 E CA -0.162 56.240 56.400 0.002 0.000 1.015 221 E CB 0.464 30.166 29.700 0.003 0.000 1.370 221 E HN 0.371 nan 8.360 nan 0.000 0.391 222 E N 2.095 122.296 120.200 0.002 0.000 2.760 222 E HA -0.083 4.267 4.350 0.000 0.000 0.268 222 E C -1.624 174.977 176.600 0.002 0.000 0.935 222 E CA -0.046 56.355 56.400 0.002 0.000 0.960 222 E CB 0.486 30.187 29.700 0.002 0.000 0.931 222 E HN 0.339 nan 8.360 nan 0.000 0.483 223 P HA 0.162 nan 4.420 nan 0.000 0.243 223 P C -0.770 176.531 177.300 0.002 0.000 1.672 223 P CA 0.108 63.209 63.100 0.002 0.000 1.000 223 P CB 0.569 32.270 31.700 0.002 0.000 1.562 224 E N 1.204 121.405 120.200 0.002 0.000 2.320 224 E HA 0.435 4.785 4.350 0.000 0.000 0.264 224 E C -2.742 173.860 176.600 0.003 0.000 0.923 224 E CA -2.451 53.951 56.400 0.002 0.000 0.796 224 E CB 1.429 31.131 29.700 0.002 0.000 1.262 224 E HN 0.073 nan 8.360 nan 0.000 0.428 225 P HA 0.031 nan 4.420 nan 0.000 0.275 225 P C 0.184 177.487 177.300 0.004 0.000 1.228 225 P CA -0.351 62.751 63.100 0.003 0.000 0.786 225 P CB 0.554 32.256 31.700 0.004 0.000 0.927 226 C N 5.461 124.763 119.300 0.004 0.000 2.638 226 C HA 0.100 4.560 4.460 0.000 0.000 0.410 226 C C -0.916 174.077 174.990 0.004 0.000 1.404 226 C CA -1.131 57.889 59.018 0.004 0.000 1.651 226 C CB -1.180 26.562 27.740 0.004 0.000 2.495 226 C HN 0.454 nan 8.230 nan 0.000 0.606 227 P HA -0.093 nan 4.420 nan 0.000 0.220 227 P C 1.371 178.674 177.300 0.005 0.000 1.148 227 P CA 1.334 64.436 63.100 0.005 0.000 0.803 227 P CB 0.015 31.717 31.700 0.004 0.000 0.782 228 K N -0.221 120.182 120.400 0.005 0.000 2.167 228 K HA -0.055 4.265 4.320 0.000 0.000 0.203 228 K C 1.227 177.831 176.600 0.007 0.000 1.052 228 K CA 1.459 57.750 56.287 0.006 0.000 0.956 228 K CB -0.115 32.388 32.500 0.005 0.000 0.735 228 K HN 0.259 nan 8.250 nan 0.000 0.451 229 C N -0.685 118.619 119.300 0.007 0.000 3.336 229 C HA 0.413 4.873 4.460 0.000 0.000 0.291 229 C C 0.819 175.814 174.990 0.008 0.000 1.363 229 C CA -0.861 58.162 59.018 0.008 0.000 1.737 229 C CB -0.315 27.430 27.740 0.007 0.000 2.274 229 C HN 0.496 nan 8.230 nan 0.000 0.663 230 L N 1.698 122.925 121.223 0.007 0.000 3.717 230 L HA -0.169 4.171 4.340 0.000 0.000 0.414 230 L C 1.194 178.068 176.870 0.006 0.000 1.228 230 L CA 1.509 56.353 54.840 0.007 0.000 0.918 230 L CB -1.667 40.397 42.059 0.008 0.000 1.865 230 L HN 1.305 nan 8.230 nan 0.000 0.922 231 G N -0.649 108.155 108.800 0.006 0.000 2.179 231 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 231 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 231 G C 1.053 175.956 174.900 0.006 0.000 0.977 231 G CA 0.598 45.701 45.100 0.005 0.000 0.641 231 G HN 0.542 nan 8.290 nan 0.000 0.533 232 K N -0.173 120.231 120.400 0.006 0.000 2.243 232 K HA 0.354 4.674 4.320 0.000 0.000 0.201 232 K C 2.082 178.686 176.600 0.006 0.000 1.051 232 K CA 0.778 57.069 56.287 0.007 0.000 0.970 232 K CB 0.004 32.509 32.500 0.008 0.000 0.755 232 K HN 1.309 nan 8.250 nan 0.000 0.465 233 G N 1.298 110.102 108.800 0.006 0.000 2.176 233 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 233 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 233 G C 0.098 175.001 174.900 0.006 0.000 0.979 233 G CA 0.294 45.398 45.100 0.006 0.000 0.641 233 G HN 0.270 nan 8.290 nan 0.000 0.530 234 V N -1.432 118.486 119.914 0.007 0.000 3.078 234 V HA 0.909 5.029 4.120 0.000 0.000 0.311 234 V C 0.122 176.222 176.094 0.009 0.000 1.138 234 V CA -1.012 61.292 62.300 0.008 0.000 1.007 234 V CB 2.138 33.966 31.823 0.009 0.000 1.045 234 V HN 1.092 nan 8.190 nan 0.000 0.432 235 I N 0.037 120.613 120.570 0.009 0.000 2.846 235 I HA 0.698 4.868 4.170 0.000 0.000 0.307 235 I C -0.626 175.498 176.117 0.012 0.000 1.053 235 I CA -1.182 60.125 61.300 0.010 0.000 1.050 235 I CB 2.123 40.128 38.000 0.008 0.000 1.239 235 I HN 0.602 nan 8.210 nan 0.000 0.439 236 L N 2.399 123.630 121.223 0.014 0.000 2.436 236 L HA 0.384 4.724 4.340 0.000 0.000 0.265 236 L C 0.841 177.718 176.870 0.013 0.000 1.168 236 L CA -0.343 54.507 54.840 0.017 0.000 0.815 236 L CB 1.294 43.367 42.059 0.023 0.000 1.109 236 L HN 0.838 nan 8.230 nan 0.000 0.462 237 T N -1.415 113.147 114.554 0.013 0.000 2.897 237 T HA 0.442 4.792 4.350 0.000 0.000 0.278 237 T C 1.103 175.808 174.700 0.009 0.000 0.981 237 T CA -0.179 61.926 62.100 0.008 0.000 0.973 237 T CB 1.523 70.396 68.868 0.007 0.000 1.092 237 T HN 0.605 nan 8.240 nan 0.000 0.543 238 A N 0.132 122.954 122.820 0.003 0.000 1.908 238 A HA -0.134 4.186 4.320 0.000 0.000 0.218 238 A C 2.380 179.966 177.584 0.004 0.000 1.181 238 A CA 2.201 54.239 52.037 0.000 0.000 0.627 238 A CB -1.312 17.685 19.000 -0.006 0.000 0.818 238 A HN 0.878 nan 8.150 nan 0.000 0.445 239 Q N -0.205 119.598 119.800 0.005 0.000 2.079 239 Q HA 0.001 4.341 4.340 0.000 0.000 0.200 239 Q C 1.958 177.970 176.000 0.021 0.000 0.974 239 Q CA 2.165 57.972 55.803 0.008 0.000 0.840 239 Q CB -0.992 27.748 28.738 0.003 0.000 0.898 239 Q HN 0.474 nan 8.270 nan 0.000 0.430 240 G N -0.518 108.296 108.800 0.024 0.000 2.418 240 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 240 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 240 G C 1.577 176.507 174.900 0.051 0.000 1.158 240 G CA 0.943 46.064 45.100 0.035 0.000 0.771 240 G HN 0.453 nan 8.290 nan 0.000 0.545 241 S N -0.142 115.584 115.700 0.043 0.000 2.370 241 S HA -0.146 4.324 4.470 0.000 0.000 0.226 241 S C 2.508 177.159 174.600 0.085 0.000 1.033 241 S CA 2.313 60.546 58.200 0.055 0.000 1.011 241 S CB -0.656 62.560 63.200 0.027 0.000 0.852 241 S HN 0.365 nan 8.310 nan 0.000 0.457 242 T N 2.517 117.108 114.554 0.061 0.000 2.708 242 T HA 0.007 4.357 4.350 0.000 0.000 0.266 242 T C 1.724 176.514 174.700 0.150 0.000 1.037 242 T CA 1.553 63.700 62.100 0.078 0.000 1.146 242 T CB -0.366 68.517 68.868 0.025 0.000 0.865 242 T HN 0.320 nan 8.240 nan 0.000 0.435 243 L N 0.104 121.399 121.223 0.121 0.000 2.072 243 L HA -0.006 4.334 4.340 0.000 0.000 0.205 243 L C 2.425 179.423 176.870 0.214 0.000 1.079 243 L CA 0.650 55.591 54.840 0.168 0.000 0.752 243 L CB -0.455 41.666 42.059 0.105 0.000 0.906 243 L HN 0.217 nan 8.230 nan 0.000 0.436 244 L N -0.633 120.680 121.223 0.150 0.000 2.046 244 L HA -0.268 4.072 4.340 0.000 0.000 0.208 244 L C 2.688 179.632 176.870 0.124 0.000 1.077 244 L CA 1.819 56.729 54.840 0.116 0.000 0.747 244 L CB -0.867 41.243 42.059 0.084 0.000 0.896 244 L HN 0.286 nan 8.230 nan 0.000 0.432 245 H N -1.360 117.757 119.070 0.079 0.000 2.319 245 H HA -0.268 4.288 4.556 0.000 0.000 0.299 245 H C 2.158 177.543 175.328 0.095 0.000 1.092 245 H CA 2.382 58.468 56.048 0.062 0.000 1.302 245 H CB -0.289 29.511 29.762 0.062 0.000 1.373 245 H HN 0.448 nan 8.280 nan 0.000 0.497 246 F N 1.394 121.414 119.950 0.117 0.000 2.069 246 F HA -0.220 4.307 4.527 0.000 0.000 0.298 246 F C 2.406 178.262 175.800 0.093 0.000 1.113 246 F CA 1.213 59.288 58.000 0.124 0.000 1.214 246 F CB -0.575 38.505 39.000 0.133 0.000 0.978 246 F HN 0.052 nan 8.300 nan 0.000 0.474 247 I N 0.993 121.532 120.570 -0.051 0.000 2.099 247 I HA -0.315 3.855 4.170 0.000 0.000 0.239 247 I C 2.339 178.337 176.117 -0.199 0.000 1.066 247 I CA 1.681 62.879 61.300 -0.171 0.000 1.324 247 I CB -1.507 36.492 38.000 -0.002 0.000 1.037 247 I HN 0.219 nan 8.210 nan 0.000 0.401 248 K N 0.545 120.850 120.400 -0.158 0.000 2.074 248 K HA -0.245 4.075 4.320 0.000 0.000 0.209 248 K C 2.130 178.525 176.600 -0.341 0.000 1.048 248 K CA 1.656 57.830 56.287 -0.189 0.000 0.926 248 K CB -0.218 32.190 32.500 -0.155 0.000 0.713 248 K HN 0.247 nan 8.250 nan 0.000 0.444 249 K N 0.411 120.528 120.400 -0.472 0.000 2.032 249 K HA -0.182 4.138 4.320 0.000 0.000 0.209 249 K C 1.808 177.929 176.600 -0.798 0.000 1.048 249 K CA 1.481 57.357 56.287 -0.684 0.000 0.927 249 K CB 0.004 32.104 32.500 -0.667 0.000 0.712 249 K HN 0.332 nan 8.250 nan 0.000 0.441 250 H N -0.715 118.071 119.070 -0.475 0.000 2.544 250 H HA 0.085 4.641 4.556 0.000 0.000 0.269 250 H C 1.599 176.834 175.328 -0.156 0.000 0.970 250 H CA 0.991 56.839 56.048 -0.332 0.000 1.219 250 H CB 0.498 29.996 29.762 -0.440 0.000 1.421 250 H HN 0.259 nan 8.280 nan 0.000 0.555 251 I N -0.958 119.570 120.570 -0.070 0.000 4.139 251 I HA -0.010 4.160 4.170 0.000 0.000 0.335 251 I C 0.520 176.701 176.117 0.105 0.000 1.327 251 I CA 0.100 61.414 61.300 0.024 0.000 1.112 251 I CB 0.265 38.251 38.000 -0.024 0.000 1.058 251 I HN 0.098 nan 8.210 nan 0.000 0.396 252 H N 0.589 119.592 119.070 -0.113 0.000 4.724 252 H HA -0.211 4.345 4.556 0.000 0.000 0.121 252 H C 0.121 175.402 175.328 -0.079 0.000 0.690 252 H CA 1.863 57.849 56.048 -0.104 0.000 1.226 252 H CB -0.560 29.151 29.762 -0.084 0.000 0.763 252 H HN 0.390 nan 8.280 nan 0.000 0.515 253 E N 0.000 120.222 120.200 0.038 0.000 0.000 253 E HA 0.000 4.350 4.350 0.000 0.000 0.000 253 E CA 0.000 56.406 56.400 0.009 0.000 0.000 253 E CB 0.000 29.710 29.700 0.017 0.000 0.000 253 E HN 0.000 nan 8.360 nan 0.000 0.000