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_m 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 -0.002 0.000 0.988 201 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 202 V N 4.171 124.082 119.914 -0.005 0.000 2.392 202 V HA -0.086 4.034 4.120 -0.000 0.000 0.249 202 V C 0.814 176.905 176.094 -0.006 0.000 1.059 202 V CA 1.587 63.883 62.300 -0.007 0.000 1.051 202 V CB -0.340 31.477 31.823 -0.009 0.000 0.658 202 V HN 0.684 nan 8.190 nan 0.000 0.455 203 I N 0.140 120.707 120.570 -0.004 0.000 2.448 203 I HA 0.588 4.758 4.170 -0.000 0.000 0.281 203 I C -0.007 176.110 176.117 0.001 0.000 1.027 203 I CA -0.321 60.978 61.300 -0.003 0.000 1.111 203 I CB 1.381 39.379 38.000 -0.003 0.000 1.236 203 I HN 0.110 nan 8.210 nan 0.000 0.452 204 A N 4.112 126.932 122.820 0.001 0.000 2.242 204 A HA 0.523 4.843 4.320 -0.000 0.000 0.304 204 A C 1.164 178.750 177.584 0.004 0.000 1.100 204 A CA -0.272 51.766 52.037 0.002 0.000 0.860 204 A CB 0.625 19.626 19.000 0.001 0.000 1.168 204 A HN 0.688 nan 8.150 nan 0.000 0.503 205 T N 0.810 115.367 114.554 0.005 0.000 2.788 205 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 205 T C 1.338 176.042 174.700 0.006 0.000 1.044 205 T CA 1.984 64.088 62.100 0.007 0.000 1.139 205 T CB -0.404 68.468 68.868 0.006 0.000 0.867 205 T HN 0.868 nan 8.240 nan 0.000 0.454 206 D N 1.358 121.761 120.400 0.005 0.000 2.350 206 D HA -0.103 4.537 4.640 -0.000 0.000 0.216 206 D C 1.099 177.401 176.300 0.004 0.000 0.968 206 D CA 0.703 54.706 54.000 0.004 0.000 0.894 206 D CB -0.390 40.411 40.800 0.003 0.000 0.909 206 D HN 0.251 nan 8.370 nan 0.000 0.520 207 D N -0.366 120.036 120.400 0.003 0.000 2.348 207 D HA 0.108 4.748 4.640 -0.000 0.000 0.211 207 D C 1.934 178.237 176.300 0.005 0.000 0.998 207 D CA 0.201 54.202 54.000 0.003 0.000 0.873 207 D CB 0.463 41.264 40.800 0.001 0.000 0.925 207 D HN 0.327 nan 8.370 nan 0.000 0.524 208 L N -0.093 121.135 121.223 0.008 0.000 2.433 208 L HA 0.216 4.556 4.340 -0.000 0.000 0.200 208 L C 0.710 177.588 176.870 0.013 0.000 1.059 208 L CA 0.212 55.059 54.840 0.012 0.000 0.835 208 L CB 0.264 42.332 42.059 0.015 0.000 1.076 208 L HN -0.081 nan 8.230 nan 0.000 0.481 209 E N -0.060 120.147 120.200 0.011 0.000 2.367 209 E HA 0.516 4.866 4.350 -0.000 0.000 0.273 209 E C -1.185 175.420 176.600 0.008 0.000 0.903 209 E CA -0.787 55.620 56.400 0.011 0.000 0.764 209 E CB 2.173 31.880 29.700 0.012 0.000 1.252 209 E HN -0.020 nan 8.360 nan 0.000 0.446 210 T N -1.098 113.460 114.554 0.008 0.000 2.907 210 T HA 0.379 4.729 4.350 -0.000 0.000 0.292 210 T C 0.039 174.743 174.700 0.006 0.000 1.043 210 T CA -0.820 61.284 62.100 0.006 0.000 1.003 210 T CB 1.430 70.301 68.868 0.005 0.000 1.084 210 T HN 0.372 nan 8.240 nan 0.000 0.483 211 T N 1.789 116.346 114.554 0.005 0.000 2.905 211 T HA 0.065 4.415 4.350 -0.000 0.000 0.299 211 T C 0.795 175.498 174.700 0.005 0.000 1.024 211 T CA -0.181 61.922 62.100 0.005 0.000 1.151 211 T CB -0.294 68.577 68.868 0.004 0.000 0.987 211 T HN 0.961 nan 8.240 nan 0.000 0.535 212 C N 7.897 127.200 119.300 0.005 0.000 2.648 212 C HA 0.217 4.677 4.460 -0.000 0.000 0.419 212 C C -0.509 174.484 174.990 0.004 0.000 1.352 212 C CA -1.615 57.406 59.018 0.005 0.000 1.816 212 C CB 0.069 27.812 27.740 0.006 0.000 2.598 212 C HN 0.707 nan 8.230 nan 0.000 0.598 213 P HA -0.063 nan 4.420 nan 0.000 0.222 213 P C 1.255 178.557 177.300 0.003 0.000 1.157 213 P CA 1.206 64.309 63.100 0.003 0.000 0.816 213 P CB -0.203 31.499 31.700 0.003 0.000 0.813 214 N N 0.361 119.063 118.700 0.004 0.000 2.188 214 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 214 N C 1.141 176.653 175.510 0.003 0.000 1.018 214 N CA 1.775 54.827 53.050 0.004 0.000 0.858 214 N CB 0.064 38.554 38.487 0.004 0.000 0.989 214 N HN 0.197 nan 8.380 nan 0.000 0.426 215 C N -1.144 118.158 119.300 0.004 0.000 3.336 215 C HA 0.472 4.932 4.460 -0.000 0.000 0.291 215 C C 0.468 175.460 174.990 0.003 0.000 1.363 215 C CA -0.597 58.423 59.018 0.003 0.000 1.737 215 C CB -0.757 26.985 27.740 0.004 0.000 2.274 215 C HN 0.336 nan 8.230 nan 0.000 0.663 216 N N 1.081 119.783 118.700 0.003 0.000 2.753 216 N HA -0.135 4.605 4.740 -0.000 0.000 0.251 216 N C 1.036 176.548 175.510 0.003 0.000 1.097 216 N CA 2.311 55.363 53.050 0.003 0.000 0.786 216 N CB -1.683 36.805 38.487 0.003 0.000 1.137 216 N HN 1.594 nan 8.380 nan 0.000 0.566 217 G N -2.360 106.442 108.800 0.004 0.000 2.176 217 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.232 217 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.232 217 G C 0.863 175.765 174.900 0.004 0.000 0.986 217 G CA 1.182 46.284 45.100 0.004 0.000 0.643 217 G HN 1.129 nan 8.290 nan 0.000 0.522 218 S N -0.292 115.410 115.700 0.004 0.000 2.496 218 S HA 0.383 4.853 4.470 -0.000 0.000 0.224 218 S C 2.372 176.975 174.600 0.004 0.000 0.996 218 S CA 1.526 59.728 58.200 0.003 0.000 0.927 218 S CB 0.067 63.269 63.200 0.003 0.000 0.774 218 S HN 2.343 nan 8.310 nan 0.000 0.524 219 G N 1.367 110.170 108.800 0.004 0.000 2.168 219 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.263 219 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.263 219 G C 0.064 174.966 174.900 0.004 0.000 0.977 219 G CA 0.259 45.361 45.100 0.004 0.000 0.659 219 G HN 0.548 nan 8.290 nan 0.000 0.533 220 R N -0.135 120.367 120.500 0.004 0.000 2.803 220 R HA 0.692 5.032 4.340 -0.000 0.000 0.276 220 R C -0.251 176.051 176.300 0.003 0.000 0.978 220 R CA -0.849 55.253 56.100 0.003 0.000 0.939 220 R CB 1.534 31.835 30.300 0.003 0.000 1.179 220 R HN 0.385 nan 8.270 nan 0.000 0.472 221 E N 1.733 121.935 120.200 0.003 0.000 4.139 221 E HA 0.081 4.431 4.350 -0.000 0.000 0.227 221 E C -0.818 175.784 176.600 0.002 0.000 1.187 221 E CA -0.197 56.205 56.400 0.003 0.000 1.324 221 E CB 0.428 30.129 29.700 0.003 0.000 1.207 221 E HN 0.324 nan 8.360 nan 0.000 0.422 222 E N 1.686 121.888 120.200 0.002 0.000 3.513 222 E HA -0.143 4.207 4.350 -0.000 0.000 0.295 222 E C -1.710 174.891 176.600 0.002 0.000 0.838 222 E CA 0.203 56.604 56.400 0.002 0.000 0.995 222 E CB 0.191 29.892 29.700 0.002 0.000 0.968 222 E HN 0.404 nan 8.360 nan 0.000 0.532 223 P HA 0.186 nan 4.420 nan 0.000 0.243 223 P C -0.300 177.001 177.300 0.002 0.000 1.672 223 P CA 0.150 63.252 63.100 0.002 0.000 1.000 223 P CB 0.694 32.395 31.700 0.002 0.000 1.562 224 E N 1.173 121.374 120.200 0.002 0.000 2.320 224 E HA 0.442 4.792 4.350 -0.000 0.000 0.264 224 E C -2.719 173.883 176.600 0.003 0.000 0.923 224 E CA -2.466 53.936 56.400 0.002 0.000 0.796 224 E CB 1.361 31.063 29.700 0.002 0.000 1.262 224 E HN 0.063 nan 8.360 nan 0.000 0.428 225 P HA 0.035 nan 4.420 nan 0.000 0.275 225 P C 0.133 177.436 177.300 0.004 0.000 1.228 225 P CA -0.345 62.757 63.100 0.004 0.000 0.786 225 P CB 0.547 32.249 31.700 0.004 0.000 0.927 226 C N 5.977 125.280 119.300 0.004 0.000 2.651 226 C HA 0.142 4.602 4.460 -0.000 0.000 0.410 226 C C -0.689 174.304 174.990 0.005 0.000 1.372 226 C CA -1.455 57.565 59.018 0.004 0.000 1.707 226 C CB -0.831 26.912 27.740 0.004 0.000 2.501 226 C HN 0.469 nan 8.230 nan 0.000 0.598 227 P HA -0.085 nan 4.420 nan 0.000 0.230 227 P C 1.258 178.562 177.300 0.006 0.000 1.158 227 P CA 1.076 64.179 63.100 0.005 0.000 0.769 227 P CB 0.033 31.736 31.700 0.005 0.000 0.807 228 K N 0.656 121.059 120.400 0.006 0.000 2.166 228 K HA -0.012 4.308 4.320 -0.000 0.000 0.201 228 K C 1.547 178.152 176.600 0.008 0.000 1.052 228 K CA 1.287 57.578 56.287 0.007 0.000 0.969 228 K CB -0.484 32.019 32.500 0.006 0.000 0.761 228 K HN 0.254 nan 8.250 nan 0.000 0.459 229 C N 0.019 119.323 119.300 0.008 0.000 3.125 229 C HA 0.405 4.865 4.460 -0.000 0.000 0.284 229 C C 0.911 175.906 174.990 0.008 0.000 1.386 229 C CA -0.796 58.227 59.018 0.008 0.000 1.763 229 C CB -1.032 26.712 27.740 0.008 0.000 2.377 229 C HN 0.449 nan 8.230 nan 0.000 0.620 230 L N 1.767 122.995 121.223 0.008 0.000 3.858 230 L HA -0.060 4.280 4.340 -0.000 0.000 0.425 230 L C 1.173 178.047 176.870 0.006 0.000 1.177 230 L CA 1.460 56.304 54.840 0.007 0.000 0.943 230 L CB -1.515 40.548 42.059 0.008 0.000 1.861 230 L HN 1.566 nan 8.230 nan 0.000 0.985 231 G N -1.215 107.588 108.800 0.006 0.000 2.136 231 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.242 231 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.242 231 G C 0.927 175.831 174.900 0.006 0.000 0.989 231 G CA 0.512 45.615 45.100 0.005 0.000 0.682 231 G HN 0.597 nan 8.290 nan 0.000 0.522 232 K N -0.625 119.778 120.400 0.007 0.000 2.334 232 K HA 0.417 4.737 4.320 -0.000 0.000 0.195 232 K C 2.048 178.652 176.600 0.007 0.000 1.045 232 K CA 0.589 56.880 56.287 0.007 0.000 1.004 232 K CB 0.365 32.870 32.500 0.008 0.000 0.837 232 K HN 1.232 nan 8.250 nan 0.000 0.510 233 G N 1.502 110.306 108.800 0.006 0.000 2.179 233 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 233 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 233 G C 0.115 175.019 174.900 0.006 0.000 0.977 233 G CA 0.395 45.499 45.100 0.006 0.000 0.641 233 G HN 0.282 nan 8.290 nan 0.000 0.533 234 V N -1.350 118.568 119.914 0.007 0.000 3.078 234 V HA 0.904 5.024 4.120 -0.000 0.000 0.311 234 V C 0.194 176.294 176.094 0.009 0.000 1.138 234 V CA -0.957 61.348 62.300 0.008 0.000 1.007 234 V CB 2.107 33.935 31.823 0.008 0.000 1.045 234 V HN 1.064 nan 8.190 nan 0.000 0.432 235 I N 0.128 120.704 120.570 0.010 0.000 3.133 235 I HA 0.704 4.874 4.170 -0.000 0.000 0.311 235 I C -0.707 175.418 176.117 0.012 0.000 1.072 235 I CA -1.248 60.058 61.300 0.011 0.000 1.015 235 I CB 2.062 40.068 38.000 0.010 0.000 1.233 235 I HN 0.587 nan 8.210 nan 0.000 0.473 236 L N 1.698 122.930 121.223 0.015 0.000 2.357 236 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 236 L C 0.645 177.523 176.870 0.014 0.000 1.080 236 L CA -0.478 54.373 54.840 0.017 0.000 0.803 236 L CB 1.666 43.739 42.059 0.024 0.000 1.174 236 L HN 0.830 nan 8.230 nan 0.000 0.443 237 T N -1.410 113.152 114.554 0.013 0.000 2.862 237 T HA 0.427 4.777 4.350 -0.000 0.000 0.276 237 T C 1.063 175.768 174.700 0.009 0.000 0.974 237 T CA -0.151 61.954 62.100 0.009 0.000 0.966 237 T CB 1.522 70.394 68.868 0.007 0.000 1.072 237 T HN 0.603 nan 8.240 nan 0.000 0.538 238 A N -0.044 122.778 122.820 0.004 0.000 1.933 238 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 238 A C 2.357 179.942 177.584 0.002 0.000 1.175 238 A CA 1.907 53.944 52.037 -0.000 0.000 0.628 238 A CB -1.155 17.842 19.000 -0.006 0.000 0.814 238 A HN 0.853 nan 8.150 nan 0.000 0.444 239 Q N -0.121 119.681 119.800 0.003 0.000 2.083 239 Q HA 0.030 4.370 4.340 -0.000 0.000 0.198 239 Q C 1.936 177.946 176.000 0.016 0.000 0.969 239 Q CA 2.033 57.838 55.803 0.004 0.000 0.838 239 Q CB -0.952 27.786 28.738 -0.001 0.000 0.900 239 Q HN 0.449 nan 8.270 nan 0.000 0.436 240 G N -0.408 108.404 108.800 0.020 0.000 2.418 240 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 240 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 240 G C 1.572 176.500 174.900 0.048 0.000 1.158 240 G CA 0.987 46.106 45.100 0.031 0.000 0.771 240 G HN 0.458 nan 8.290 nan 0.000 0.545 241 S N -0.053 115.673 115.700 0.043 0.000 2.368 241 S HA -0.132 4.337 4.470 -0.000 0.000 0.225 241 S C 2.491 177.144 174.600 0.089 0.000 1.030 241 S CA 2.278 60.515 58.200 0.061 0.000 0.999 241 S CB -0.668 62.554 63.200 0.036 0.000 0.844 241 S HN 0.346 nan 8.310 nan 0.000 0.459 242 T N 2.658 117.245 114.554 0.056 0.000 2.720 242 T HA -0.003 4.347 4.350 -0.000 0.000 0.268 242 T C 1.716 176.496 174.700 0.134 0.000 1.037 242 T CA 1.595 63.733 62.100 0.064 0.000 1.144 242 T CB -0.386 68.490 68.868 0.013 0.000 0.864 242 T HN 0.325 nan 8.240 nan 0.000 0.444 243 L N 0.068 121.355 121.223 0.106 0.000 2.027 243 L HA -0.015 4.325 4.340 -0.000 0.000 0.206 243 L C 2.438 179.430 176.870 0.202 0.000 1.074 243 L CA 0.701 55.625 54.840 0.139 0.000 0.745 243 L CB -0.511 41.596 42.059 0.081 0.000 0.898 243 L HN 0.206 nan 8.230 nan 0.000 0.433 244 L N -0.634 120.676 121.223 0.144 0.000 2.046 244 L HA -0.276 4.064 4.340 -0.000 0.000 0.208 244 L C 2.691 179.635 176.870 0.124 0.000 1.077 244 L CA 1.861 56.769 54.840 0.113 0.000 0.747 244 L CB -0.966 41.141 42.059 0.080 0.000 0.896 244 L HN 0.303 nan 8.230 nan 0.000 0.432 245 H N -1.323 117.792 119.070 0.076 0.000 2.352 245 H HA -0.273 4.283 4.556 -0.000 0.000 0.299 245 H C 2.149 177.530 175.328 0.087 0.000 1.097 245 H CA 2.388 58.472 56.048 0.060 0.000 1.311 245 H CB -0.303 29.498 29.762 0.065 0.000 1.377 245 H HN 0.464 nan 8.280 nan 0.000 0.504 246 F N 1.186 121.232 119.950 0.160 0.000 2.102 246 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 246 F C 2.375 178.244 175.800 0.115 0.000 1.105 246 F CA 1.074 59.172 58.000 0.164 0.000 1.239 246 F CB -0.432 38.654 39.000 0.142 0.000 0.991 246 F HN 0.043 nan 8.300 nan 0.000 0.474 247 I N 0.928 121.499 120.570 0.001 0.000 2.179 247 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 247 I C 2.261 178.246 176.117 -0.221 0.000 1.088 247 I CA 1.554 62.769 61.300 -0.141 0.000 1.357 247 I CB -1.422 36.587 38.000 0.015 0.000 1.051 247 I HN 0.221 nan 8.210 nan 0.000 0.409 248 K N 0.603 120.883 120.400 -0.200 0.000 2.097 248 K HA -0.209 4.110 4.320 -0.000 0.000 0.206 248 K C 2.132 178.419 176.600 -0.521 0.000 1.049 248 K CA 1.224 57.351 56.287 -0.266 0.000 0.933 248 K CB -0.146 32.231 32.500 -0.205 0.000 0.717 248 K HN 0.223 nan 8.250 nan 0.000 0.442 249 K N 0.339 120.389 120.400 -0.584 0.000 2.097 249 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 249 K C 1.685 177.690 176.600 -0.992 0.000 1.049 249 K CA 1.314 57.112 56.287 -0.815 0.000 0.933 249 K CB 0.099 32.207 32.500 -0.653 0.000 0.717 249 K HN 0.329 nan 8.250 nan 0.000 0.442 250 H N -0.918 117.800 119.070 -0.586 0.000 2.582 250 H HA 0.112 4.668 4.556 -0.000 0.000 0.269 250 H C 1.920 177.083 175.328 -0.274 0.000 0.962 250 H CA 0.796 56.590 56.048 -0.424 0.000 1.230 250 H CB 0.554 30.005 29.762 -0.518 0.000 1.445 250 H HN 0.198 nan 8.280 nan 0.000 0.528 251 I N -0.919 119.536 120.570 -0.191 0.000 2.927 251 I HA -0.069 4.101 4.170 -0.000 0.000 0.268 251 I C 0.984 177.102 176.117 0.002 0.000 1.153 251 I CA 0.495 61.752 61.300 -0.072 0.000 1.459 251 I CB 0.217 38.178 38.000 -0.066 0.000 1.149 251 I HN 0.193 nan 8.210 nan 0.000 0.443 252 H N -0.003 119.009 119.070 -0.097 0.000 4.803 252 H HA -0.239 4.317 4.556 -0.000 0.000 0.060 252 H C 0.884 176.174 175.328 -0.062 0.000 0.602 252 H CA 1.899 57.894 56.048 -0.089 0.000 0.950 252 H CB -1.004 28.708 29.762 -0.084 0.000 0.516 252 H HN 0.475 nan 8.280 nan 0.000 0.809 253 E N 0.000 120.258 120.200 0.097 0.000 0.000 253 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 253 E CA 0.000 56.423 56.400 0.039 0.000 0.000 253 E CB 0.000 29.715 29.700 0.025 0.000 0.000 253 E HN 0.000 nan 8.360 nan 0.000 0.000