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 2o7h_1_F DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKNYHLE NRVARLEKLV G 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 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1 R C 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 2 M N 1.983 121.584 119.600 0.002 0.000 2.117 2 M HA -0.047 4.432 4.480 -0.000 0.000 0.262 2 M C 1.993 178.293 176.300 0.002 0.000 1.065 2 M CA 1.873 57.174 55.300 0.001 0.000 1.114 2 M CB 0.054 32.655 32.600 0.001 0.000 1.361 2 M HN -0.068 8.222 8.290 0.000 0.000 0.408 3 K N -0.258 120.143 120.400 0.002 0.000 2.097 3 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 3 K C 2.036 178.637 176.600 0.003 0.000 1.050 3 K CA 1.544 57.832 56.287 0.002 0.000 0.938 3 K CB -0.368 32.133 32.500 0.001 0.000 0.718 3 K HN 0.423 8.673 8.250 0.000 0.000 0.442 4 Q N -0.209 119.592 119.800 0.003 0.000 2.061 4 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 4 Q C 1.906 177.909 176.000 0.004 0.000 0.984 4 Q CA 1.389 57.194 55.803 0.004 0.000 0.846 4 Q CB -0.261 28.479 28.738 0.003 0.000 0.902 4 Q HN 0.230 8.500 8.270 0.000 0.000 0.421 5 L N 1.346 122.571 121.223 0.004 0.000 2.046 5 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 5 L C 2.204 179.077 176.870 0.005 0.000 1.077 5 L CA 1.801 56.644 54.840 0.004 0.000 0.747 5 L CB -0.747 41.315 42.059 0.003 0.000 0.896 5 L HN 0.252 8.482 8.230 0.000 0.000 0.432 6 E N -0.826 119.376 120.200 0.003 0.000 2.058 6 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 6 E C 1.696 178.299 176.600 0.004 0.000 0.997 6 E CA 1.476 57.878 56.400 0.003 0.000 0.801 6 E CB 0.092 29.793 29.700 0.002 0.000 0.746 6 E HN 0.494 8.854 8.360 0.000 0.000 0.450 7 D N 0.290 120.693 120.400 0.005 0.000 2.117 7 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 7 D C 1.814 178.120 176.300 0.010 0.000 0.987 7 D CA 1.140 55.144 54.000 0.007 0.000 0.829 7 D CB -0.093 40.711 40.800 0.006 0.000 0.961 7 D HN 0.136 8.506 8.370 0.000 0.000 0.460 8 K N 0.221 120.627 120.400 0.009 0.000 2.057 8 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 8 K C 2.178 178.786 176.600 0.014 0.000 1.050 8 K CA 0.445 56.739 56.287 0.012 0.000 0.935 8 K CB -0.075 32.431 32.500 0.010 0.000 0.715 8 K HN -0.031 8.219 8.250 0.000 0.000 0.439 9 V N 1.971 121.891 119.914 0.011 0.000 2.343 9 V HA -0.226 3.893 4.120 -0.000 0.000 0.247 9 V C 2.165 178.267 176.094 0.013 0.000 1.051 9 V CA 1.716 64.023 62.300 0.011 0.000 1.036 9 V CB -0.367 31.461 31.823 0.007 0.000 0.654 9 V HN 0.289 8.479 8.190 0.000 0.000 0.451 10 E N 0.100 120.307 120.200 0.011 0.000 2.110 10 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 10 E C 2.197 178.811 176.600 0.024 0.000 0.988 10 E CA 1.271 57.678 56.400 0.012 0.000 0.804 10 E CB -0.241 29.463 29.700 0.007 0.000 0.745 10 E HN 0.720 9.080 8.360 0.000 0.000 0.458 11 E N 0.551 120.767 120.200 0.027 0.000 2.051 11 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 11 E C 2.345 178.974 176.600 0.048 0.000 0.991 11 E CA 0.764 57.187 56.400 0.038 0.000 0.799 11 E CB -0.168 29.550 29.700 0.030 0.000 0.748 11 E HN 0.179 8.539 8.360 0.000 0.000 0.449 12 L N 0.700 121.945 121.223 0.037 0.000 2.046 12 L HA -0.202 4.137 4.340 -0.000 0.000 0.208 12 L C 2.476 179.375 176.870 0.047 0.000 1.077 12 L CA 0.846 55.710 54.840 0.039 0.000 0.747 12 L CB -0.371 41.704 42.059 0.027 0.000 0.896 12 L HN 0.181 8.411 8.230 0.000 0.000 0.432 13 L N -1.013 120.233 121.223 0.038 0.000 2.012 13 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 13 L C 2.865 179.773 176.870 0.063 0.000 1.073 13 L CA 1.619 56.481 54.840 0.036 0.000 0.748 13 L CB -0.623 41.442 42.059 0.011 0.000 0.891 13 L HN 0.278 8.508 8.230 0.000 0.000 0.431 14 S N -0.173 115.572 115.700 0.076 0.000 2.356 14 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 14 S C 1.999 176.741 174.600 0.238 0.000 1.032 14 S CA 1.369 59.657 58.200 0.146 0.000 1.005 14 S CB -0.023 63.273 63.200 0.161 0.000 0.867 14 S HN 0.323 8.633 8.310 0.000 0.000 0.449 15 K N 0.814 121.315 120.400 0.168 0.000 2.097 15 K HA -0.077 4.242 4.320 -0.000 0.000 0.205 15 K C 2.151 178.825 176.600 0.123 0.000 1.050 15 K CA 1.490 57.870 56.287 0.155 0.000 0.938 15 K CB -0.326 32.229 32.500 0.093 0.000 0.718 15 K HN 0.454 8.704 8.250 0.000 0.000 0.442 16 N N 0.716 119.472 118.700 0.094 0.000 2.084 16 N HA -0.244 4.496 4.740 -0.000 0.000 0.190 16 N C 1.799 177.344 175.510 0.058 0.000 1.030 16 N CA 1.230 54.319 53.050 0.064 0.000 0.849 16 N CB -0.285 38.234 38.487 0.054 0.000 1.012 16 N HN 0.217 8.597 8.380 0.000 0.000 0.423 17 Y N 0.628 120.892 120.300 -0.061 0.000 2.081 17 Y HA -0.275 4.274 4.550 -0.001 0.000 0.280 17 Y C 2.296 178.096 175.900 -0.166 0.000 1.163 17 Y CA 2.234 60.243 58.100 -0.151 0.000 1.135 17 Y CB -0.729 37.567 38.460 -0.273 0.000 0.970 17 Y HN 0.316 8.596 8.280 0.000 0.000 0.498 18 H N -0.959 118.070 119.070 -0.069 0.000 2.363 18 H HA -0.110 4.447 4.556 0.000 0.000 0.301 18 H C 2.266 177.510 175.328 -0.140 0.000 1.074 18 H CA 1.564 57.511 56.048 -0.169 0.000 1.354 18 H CB -0.492 29.276 29.762 0.009 0.000 1.397 18 H HN 0.398 8.678 8.280 0.000 0.000 0.516 19 L N 1.515 122.761 121.223 0.038 0.000 2.083 19 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 19 L C 2.492 179.334 176.870 -0.045 0.000 1.083 19 L CA 1.649 56.491 54.840 0.003 0.000 0.752 19 L CB -0.508 41.562 42.059 0.018 0.000 0.899 19 L HN 0.216 8.446 8.230 0.000 0.000 0.433 20 E N -0.835 119.317 120.200 -0.080 0.000 2.085 20 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 20 E C 1.818 178.341 176.600 -0.128 0.000 0.994 20 E CA 1.389 57.733 56.400 -0.093 0.000 0.801 20 E CB -0.041 29.606 29.700 -0.088 0.000 0.743 20 E HN 0.529 8.889 8.360 0.000 0.000 0.453 21 N N 0.583 119.149 118.700 -0.222 0.000 2.149 21 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 21 N C 1.764 177.213 175.510 -0.101 0.000 1.019 21 N CA 1.094 54.025 53.050 -0.198 0.000 0.857 21 N CB -0.266 38.042 38.487 -0.297 0.000 0.997 21 N HN 0.207 8.587 8.380 0.000 0.000 0.426 22 R N 0.175 120.630 120.500 -0.074 0.000 2.075 22 R HA 0.032 4.372 4.340 -0.000 0.000 0.232 22 R C 2.143 178.422 176.300 -0.034 0.000 1.126 22 R CA 0.692 56.768 56.100 -0.040 0.000 0.963 22 R CB -0.329 29.957 30.300 -0.023 0.000 0.858 22 R HN 0.015 8.285 8.270 0.000 0.000 0.435 23 V N 1.101 120.993 119.914 -0.037 0.000 2.332 23 V HA -0.276 3.843 4.120 -0.000 0.000 0.248 23 V C 2.415 178.491 176.094 -0.030 0.000 1.055 23 V CA 2.055 64.338 62.300 -0.029 0.000 1.038 23 V CB -0.760 31.047 31.823 -0.027 0.000 0.651 23 V HN 0.426 8.616 8.190 0.000 0.000 0.450 24 A N -0.121 122.674 122.820 -0.042 0.000 1.933 24 A HA -0.258 4.061 4.320 -0.000 0.000 0.218 24 A C 2.382 179.948 177.584 -0.029 0.000 1.175 24 A CA 2.051 54.066 52.037 -0.037 0.000 0.628 24 A CB -0.557 18.414 19.000 -0.048 0.000 0.814 24 A HN 0.501 8.651 8.150 0.000 0.000 0.444 25 R N -0.375 120.106 120.500 -0.031 0.000 2.073 25 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 25 R C 1.970 178.260 176.300 -0.017 0.000 1.134 25 R CA 1.607 57.694 56.100 -0.022 0.000 0.952 25 R CB -0.441 29.846 30.300 -0.022 0.000 0.850 25 R HN 0.524 8.794 8.270 0.000 0.000 0.433 26 L N 0.333 121.545 121.223 -0.017 0.000 2.046 26 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 26 L C 2.301 179.164 176.870 -0.011 0.000 1.077 26 L CA 1.649 56.481 54.840 -0.013 0.000 0.747 26 L CB -0.425 41.627 42.059 -0.012 0.000 0.896 26 L HN 0.310 8.540 8.230 0.000 0.000 0.432 27 E N 0.022 120.214 120.200 -0.013 0.000 2.085 27 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 27 E C 2.148 178.743 176.600 -0.009 0.000 0.994 27 E CA 1.322 57.716 56.400 -0.011 0.000 0.801 27 E CB -0.032 29.660 29.700 -0.012 0.000 0.743 27 E HN 0.317 8.677 8.360 0.000 0.000 0.453 28 K N 0.829 121.223 120.400 -0.010 0.000 2.057 28 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 28 K C 2.047 178.643 176.600 -0.007 0.000 1.049 28 K CA 0.903 57.185 56.287 -0.008 0.000 0.931 28 K CB -0.012 32.482 32.500 -0.009 0.000 0.714 28 K HN 0.045 8.295 8.250 0.000 0.000 0.440 29 L N 0.197 121.415 121.223 -0.007 0.000 2.093 29 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 29 L C 1.919 178.786 176.870 -0.005 0.000 1.085 29 L CA 0.625 55.461 54.840 -0.006 0.000 0.755 29 L CB -0.004 42.051 42.059 -0.007 0.000 0.904 29 L HN 0.026 8.256 8.230 0.000 0.000 0.435 30 V N -0.390 119.520 119.914 -0.006 0.000 3.461 30 V HA 0.198 4.318 4.120 -0.000 0.000 0.267 30 V C 1.210 177.302 176.094 -0.004 0.000 1.186 30 V CA 0.587 62.885 62.300 -0.005 0.000 1.154 30 V CB -1.274 30.546 31.823 -0.005 0.000 0.802 30 V HN 0.617 8.807 8.190 0.000 0.000 0.474 31 G N 0.000 108.797 108.800 -0.005 0.000 5.446 31 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 31 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 31 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 31 G HN 0.000 8.290 8.290 0.000 0.000 0.925