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 1jm0_1_B DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQAIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.017 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.840 40.800 0.066 0.000 0.688 2 Y N 1.475 121.781 120.300 0.010 0.000 2.274 2 Y HA 0.053 4.603 4.550 0.001 0.000 0.290 2 Y C 1.966 177.875 175.900 0.015 0.000 1.145 2 Y CA 1.048 59.154 58.100 0.011 0.000 1.203 2 Y CB -0.794 37.671 38.460 0.008 0.000 0.984 2 Y HN -0.018 nan 8.280 nan 0.000 0.533 3 L N 0.612 121.336 121.223 -0.832 0.000 2.027 3 L HA -0.140 4.199 4.340 -0.001 0.000 0.206 3 L C 2.770 179.511 176.870 -0.215 0.000 1.074 3 L CA 1.428 55.936 54.840 -0.553 0.000 0.745 3 L CB -0.530 41.178 42.059 -0.586 0.000 0.898 3 L HN 0.193 nan 8.230 nan 0.000 0.433 4 R N -0.282 120.123 120.500 -0.158 0.000 2.120 4 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 4 R C 2.068 178.347 176.300 -0.034 0.000 1.123 4 R CA 0.866 56.923 56.100 -0.071 0.000 0.975 4 R CB -0.349 29.922 30.300 -0.049 0.000 0.866 4 R HN 0.361 nan 8.270 nan 0.000 0.446 5 E N 1.194 121.381 120.200 -0.021 0.000 2.072 5 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 5 E C 2.181 178.792 176.600 0.018 0.000 0.985 5 E CA 0.837 57.244 56.400 0.013 0.000 0.801 5 E CB -0.160 29.564 29.700 0.041 0.000 0.750 5 E HN 0.328 nan 8.360 nan 0.000 0.452 6 L N 0.339 121.569 121.223 0.012 0.000 2.083 6 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 6 L C 2.555 179.442 176.870 0.028 0.000 1.083 6 L CA 0.629 55.486 54.840 0.028 0.000 0.752 6 L CB -0.377 41.700 42.059 0.029 0.000 0.899 6 L HN 0.150 nan 8.230 nan 0.000 0.433 7 L N -0.021 121.208 121.223 0.008 0.000 2.093 7 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 7 L C 2.450 179.332 176.870 0.019 0.000 1.085 7 L CA 1.714 56.563 54.840 0.015 0.000 0.755 7 L CB -0.375 41.684 42.059 -0.001 0.000 0.904 7 L HN 0.005 nan 8.230 nan 0.000 0.435 8 K N -0.477 119.931 120.400 0.014 0.000 2.057 8 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 8 K C 1.988 178.603 176.600 0.024 0.000 1.049 8 K CA 1.678 57.974 56.287 0.015 0.000 0.931 8 K CB -0.343 32.164 32.500 0.012 0.000 0.714 8 K HN 0.378 nan 8.250 nan 0.000 0.440 9 L N 0.546 121.788 121.223 0.032 0.000 2.093 9 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 9 L C 2.219 179.123 176.870 0.057 0.000 1.085 9 L CA 1.100 55.965 54.840 0.041 0.000 0.755 9 L CB -0.412 41.675 42.059 0.047 0.000 0.904 9 L HN 0.234 nan 8.230 nan 0.000 0.435 10 E N 0.341 120.579 120.200 0.064 0.000 2.072 10 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 10 E C 2.365 179.001 176.600 0.060 0.000 0.985 10 E CA 1.053 57.502 56.400 0.082 0.000 0.801 10 E CB -0.166 29.587 29.700 0.088 0.000 0.750 10 E HN 0.502 nan 8.360 nan 0.000 0.452 11 L N 0.714 121.961 121.223 0.039 0.000 2.056 11 L HA -0.194 4.145 4.340 -0.001 0.000 0.207 11 L C 2.718 179.606 176.870 0.030 0.000 1.078 11 L CA 1.083 55.939 54.840 0.027 0.000 0.749 11 L CB -0.501 41.567 42.059 0.015 0.000 0.901 11 L HN 0.109 nan 8.230 nan 0.000 0.433 12 Q N -0.004 119.812 119.800 0.027 0.000 2.045 12 Q HA -0.268 4.071 4.340 -0.001 0.000 0.206 12 Q C 2.419 178.433 176.000 0.023 0.000 0.991 12 Q CA 2.165 57.979 55.803 0.018 0.000 0.851 12 Q CB -0.280 28.467 28.738 0.015 0.000 0.911 12 Q HN 0.589 nan 8.270 nan 0.000 0.418 13 A N 0.418 123.269 122.820 0.052 0.000 1.930 13 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 13 A C 1.971 179.654 177.584 0.164 0.000 1.175 13 A CA 0.886 52.973 52.037 0.083 0.000 0.627 13 A CB -0.523 18.576 19.000 0.165 0.000 0.815 13 A HN 0.339 nan 8.150 nan 0.000 0.443 14 I N -0.280 120.372 120.570 0.137 0.000 2.226 14 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 14 I C 2.563 178.740 176.117 0.099 0.000 1.100 14 I CA 1.939 63.316 61.300 0.127 0.000 1.374 14 I CB -0.404 37.625 38.000 0.049 0.000 1.057 14 I HN 0.475 nan 8.210 nan 0.000 0.413 15 K N 0.689 121.121 120.400 0.054 0.000 2.063 15 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 15 K C 2.136 178.748 176.600 0.020 0.000 1.048 15 K CA 1.362 57.667 56.287 0.030 0.000 0.928 15 K CB 0.089 32.596 32.500 0.011 0.000 0.713 15 K HN 0.260 nan 8.250 nan 0.000 0.442 16 Q N -0.533 119.261 119.800 -0.011 0.000 2.123 16 Q HA -0.139 4.200 4.340 -0.001 0.000 0.199 16 Q C 1.998 177.953 176.000 -0.075 0.000 0.966 16 Q CA 1.421 57.177 55.803 -0.078 0.000 0.845 16 Q CB -0.373 28.266 28.738 -0.164 0.000 0.907 16 Q HN 0.507 nan 8.270 nan 0.000 0.439 17 Y N 0.992 121.288 120.300 -0.006 0.000 2.242 17 Y HA -0.123 4.425 4.550 -0.003 0.000 0.291 17 Y C 2.596 178.497 175.900 0.002 0.000 1.137 17 Y CA 0.938 59.036 58.100 -0.003 0.000 1.181 17 Y CB 0.106 38.560 38.460 -0.010 0.000 0.989 17 Y HN 0.072 nan 8.280 nan 0.000 0.527 18 R N 0.305 120.898 120.500 0.155 0.000 2.083 18 R HA -0.209 4.130 4.340 -0.001 0.000 0.237 18 R C 2.006 178.348 176.300 0.071 0.000 1.137 18 R CA 1.988 58.141 56.100 0.088 0.000 0.951 18 R CB -0.378 29.956 30.300 0.056 0.000 0.851 18 R HN 0.490 nan 8.270 nan 0.000 0.434 19 E N 0.294 120.523 120.200 0.049 0.000 2.118 19 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 19 E C 2.030 178.670 176.600 0.067 0.000 0.992 19 E CA 1.170 57.594 56.400 0.040 0.000 0.804 19 E CB -0.129 29.571 29.700 -0.000 0.000 0.741 19 E HN 0.373 nan 8.360 nan 0.000 0.458 20 A N 1.496 124.350 122.820 0.058 0.000 1.902 20 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 20 A C 2.174 179.852 177.584 0.156 0.000 1.181 20 A CA 0.867 52.962 52.037 0.096 0.000 0.623 20 A CB -0.608 18.433 19.000 0.069 0.000 0.818 20 A HN 0.240 nan 8.150 nan 0.000 0.443 21 L N -0.457 120.844 121.223 0.129 0.000 2.131 21 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 21 L C 2.594 179.514 176.870 0.084 0.000 1.092 21 L CA 2.171 57.072 54.840 0.101 0.000 0.759 21 L CB -0.317 41.788 42.059 0.076 0.000 0.903 21 L HN 0.735 nan 8.230 nan 0.000 0.435 22 E N -0.870 119.385 120.200 0.092 0.000 2.072 22 E HA -0.306 4.043 4.350 -0.001 0.000 0.191 22 E C 2.150 178.810 176.600 0.100 0.000 0.985 22 E CA 1.407 57.853 56.400 0.078 0.000 0.801 22 E CB -0.369 29.375 29.700 0.074 0.000 0.750 22 E HN 0.543 nan 8.360 nan 0.000 0.452 23 Y N 0.600 120.905 120.300 0.009 0.000 2.133 23 Y HA -0.003 4.547 4.550 -0.001 0.000 0.287 23 Y C 0.566 176.471 175.900 0.007 0.000 1.134 23 Y CA 1.421 59.525 58.100 0.006 0.000 1.133 23 Y CB 0.329 38.791 38.460 0.003 0.000 0.987 23 Y HN -0.031 nan 8.280 nan 0.000 0.502 24 V N 2.708 122.651 119.914 0.048 0.000 2.525 24 V HA 0.331 4.450 4.120 -0.001 0.000 0.299 24 V C -1.013 175.092 176.094 0.018 0.000 1.034 24 V CA -1.115 61.154 62.300 -0.053 0.000 0.863 24 V CB 1.481 33.290 31.823 -0.024 0.000 0.999 24 V HN 0.063 nan 8.190 nan 0.000 0.423 25 K N 7.398 127.791 120.400 -0.012 0.000 2.715 25 K HA 0.272 4.592 4.320 -0.001 0.000 0.248 25 K C -0.338 176.267 176.600 0.009 0.000 1.276 25 K CA 0.173 56.463 56.287 0.004 0.000 1.209 25 K CB -0.650 31.845 32.500 -0.009 0.000 1.509 25 K HN 0.580 nan 8.250 nan 0.000 0.261 26 L N 1.767 123.006 121.223 0.027 0.000 2.315 26 L HA 0.153 4.493 4.340 -0.001 0.000 0.283 26 L C -1.248 175.635 176.870 0.021 0.000 1.089 26 L CA -1.828 53.028 54.840 0.026 0.000 0.833 26 L CB 0.494 42.580 42.059 0.044 0.000 1.170 26 L HN -0.032 nan 8.230 nan 0.000 0.442 27 P HA -0.187 nan 4.420 nan 0.000 0.218 27 P C 1.660 178.955 177.300 -0.008 0.000 1.146 27 P CA 0.712 63.810 63.100 -0.002 0.000 0.813 27 P CB 0.312 32.009 31.700 -0.005 0.000 0.778 28 V N -0.778 119.137 119.914 0.001 0.000 2.626 28 V HA -0.180 3.939 4.120 -0.001 0.000 0.252 28 V C 1.908 177.987 176.094 -0.025 0.000 1.067 28 V CA 1.437 63.732 62.300 -0.009 0.000 1.081 28 V CB -0.957 30.872 31.823 0.009 0.000 0.686 28 V HN 0.017 nan 8.190 nan 0.000 0.468 29 L N 0.223 121.450 121.223 0.006 0.000 2.093 29 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 29 L C 2.810 179.635 176.870 -0.075 0.000 1.085 29 L CA 1.461 56.304 54.840 0.004 0.000 0.755 29 L CB -0.908 41.216 42.059 0.108 0.000 0.904 29 L HN 0.409 nan 8.230 nan 0.000 0.435 30 A N -0.351 122.441 122.820 -0.048 0.000 1.930 30 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 30 A C 2.434 179.955 177.584 -0.105 0.000 1.175 30 A CA 1.367 53.364 52.037 -0.067 0.000 0.627 30 A CB -0.321 18.655 19.000 -0.041 0.000 0.815 30 A HN 0.153 nan 8.150 nan 0.000 0.443 31 K N -0.064 120.278 120.400 -0.097 0.000 2.057 31 K HA -0.034 4.285 4.320 -0.001 0.000 0.206 31 K C 1.830 178.331 176.600 -0.166 0.000 1.050 31 K CA 1.319 57.543 56.287 -0.106 0.000 0.935 31 K CB -0.392 32.063 32.500 -0.074 0.000 0.715 31 K HN 0.565 nan 8.250 nan 0.000 0.439 32 I N 1.079 121.514 120.570 -0.226 0.000 2.179 32 I HA -0.307 3.863 4.170 -0.001 0.000 0.242 32 I C 2.313 178.180 176.117 -0.416 0.000 1.088 32 I CA 0.920 62.005 61.300 -0.358 0.000 1.357 32 I CB -0.223 37.440 38.000 -0.561 0.000 1.051 32 I HN 0.077 nan 8.210 nan 0.000 0.409 33 L N 0.377 121.370 121.223 -0.384 0.000 2.129 33 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 33 L C 2.461 179.190 176.870 -0.235 0.000 1.087 33 L CA 1.534 56.207 54.840 -0.278 0.000 0.757 33 L CB -0.523 41.440 42.059 -0.160 0.000 0.896 33 L HN 0.293 nan 8.230 nan 0.000 0.434 34 E N -0.381 119.693 120.200 -0.211 0.000 2.072 34 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 34 E C 1.760 178.191 176.600 -0.281 0.000 0.985 34 E CA 1.219 57.499 56.400 -0.200 0.000 0.801 34 E CB -0.027 29.584 29.700 -0.148 0.000 0.750 34 E HN 0.448 nan 8.360 nan 0.000 0.452 35 D N 0.664 120.873 120.400 -0.317 0.000 2.117 35 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 35 D C 1.856 177.660 176.300 -0.828 0.000 0.987 35 D CA 0.890 54.609 54.000 -0.468 0.000 0.829 35 D CB -0.107 40.476 40.800 -0.361 0.000 0.961 35 D HN 0.097 nan 8.370 nan 0.000 0.460 36 E N 0.569 120.398 120.200 -0.619 0.000 2.110 36 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 36 E C 1.996 178.388 176.600 -0.347 0.000 0.988 36 E CA 0.649 56.753 56.400 -0.493 0.000 0.804 36 E CB -0.205 29.363 29.700 -0.220 0.000 0.745 36 E HN 0.339 nan 8.360 nan 0.000 0.458 37 E N 1.135 121.150 120.200 -0.309 0.000 2.110 37 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 37 E C 1.881 178.281 176.600 -0.333 0.000 0.988 37 E CA 1.284 57.540 56.400 -0.241 0.000 0.804 37 E CB 0.025 29.610 29.700 -0.190 0.000 0.745 37 E HN -0.072 nan 8.360 nan 0.000 0.458 38 K N -0.236 119.868 120.400 -0.494 0.000 2.057 38 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 38 K C 1.767 177.867 176.600 -0.834 0.000 1.050 38 K CA 1.921 57.729 56.287 -0.798 0.000 0.935 38 K CB -0.479 31.453 32.500 -0.946 0.000 0.715 38 K HN 0.464 nan 8.250 nan 0.000 0.439 39 H N -0.621 118.158 119.070 -0.485 0.000 2.352 39 H HA -0.080 4.476 4.556 0.000 0.000 0.299 39 H C 2.073 177.352 175.328 -0.082 0.000 1.097 39 H CA 1.399 57.358 56.048 -0.148 0.000 1.311 39 H CB -0.056 29.698 29.762 -0.013 0.000 1.377 39 H HN 0.106 nan 8.280 nan 0.000 0.504 40 I N 0.750 121.316 120.570 -0.007 0.000 2.226 40 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 40 I C 2.704 178.807 176.117 -0.024 0.000 1.100 40 I CA 1.242 62.539 61.300 -0.005 0.000 1.374 40 I CB -0.194 37.784 38.000 -0.036 0.000 1.057 40 I HN 0.367 nan 8.210 nan 0.000 0.413 41 E N 0.651 120.777 120.200 -0.123 0.000 2.058 41 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 41 E C 2.163 178.803 176.600 0.066 0.000 0.997 41 E CA 1.600 57.943 56.400 -0.095 0.000 0.801 41 E CB -0.088 29.468 29.700 -0.239 0.000 0.746 41 E HN 0.427 nan 8.360 nan 0.000 0.450 42 W N 0.776 122.100 121.300 0.040 0.000 2.358 42 W HA -0.106 4.553 4.660 -0.002 0.000 0.303 42 W C 2.257 178.784 176.519 0.013 0.000 1.208 42 W CA 0.507 57.870 57.345 0.030 0.000 1.274 42 W CB -1.048 28.437 29.460 0.043 0.000 1.138 42 W HN 0.195 nan 8.180 nan 0.000 0.515 43 L N 0.044 121.399 121.223 0.220 0.000 2.093 43 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 43 L C 2.263 179.172 176.870 0.065 0.000 1.085 43 L CA 1.419 56.325 54.840 0.109 0.000 0.755 43 L CB -0.870 41.232 42.059 0.072 0.000 0.904 43 L HN -0.012 nan 8.230 nan 0.000 0.435 44 E N -0.508 119.730 120.200 0.063 0.000 2.110 44 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 44 E C 2.084 178.714 176.600 0.049 0.000 0.988 44 E CA 1.712 58.135 56.400 0.038 0.000 0.804 44 E CB -0.102 29.613 29.700 0.026 0.000 0.745 44 E HN 0.443 nan 8.360 nan 0.000 0.458 45 T N 1.166 115.772 114.554 0.088 0.000 2.770 45 T HA -0.071 4.278 4.350 -0.001 0.000 0.263 45 T C 1.943 176.676 174.700 0.055 0.000 1.039 45 T CA 0.763 62.913 62.100 0.084 0.000 1.142 45 T CB -0.141 68.811 68.868 0.139 0.000 0.868 45 T HN 0.118 nan 8.240 nan 0.000 0.435 46 I N 0.920 121.523 120.570 0.055 0.000 2.335 46 I HA -0.111 4.059 4.170 -0.001 0.000 0.251 46 I C 1.776 177.892 176.117 -0.001 0.000 1.129 46 I CA 1.192 62.505 61.300 0.021 0.000 1.402 46 I CB -0.388 37.620 38.000 0.014 0.000 1.069 46 I HN 0.197 nan 8.210 nan 0.000 0.424 47 L N 0.552 121.772 121.223 -0.004 0.000 2.599 47 L HA 0.206 4.545 4.340 -0.001 0.000 0.230 47 L C 1.134 178.002 176.870 -0.003 0.000 1.141 47 L CA 0.041 54.870 54.840 -0.018 0.000 0.877 47 L CB -0.868 41.177 42.059 -0.023 0.000 1.009 47 L HN 0.454 nan 8.230 nan 0.000 0.447 48 G N 0.000 108.805 108.800 0.009 0.000 5.446 48 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 48 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 48 G CA 0.000 45.107 45.100 0.011 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925