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 1fbm_1_D DATA FIRST_RESID 27 DATA SEQUENCE MDLAPQMLRE LQETNAALQD VRELLRQQVK EITFLKNTVM ECDACG 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.300 176.300 -0.000 0.000 1.140 27 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 27 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 28 D N 0.744 121.144 120.400 -0.000 0.000 2.104 28 D HA -0.127 4.513 4.640 0.000 0.000 0.194 28 D C 1.505 177.804 176.300 -0.000 0.000 0.994 28 D CA 2.562 56.562 54.000 -0.000 0.000 0.830 28 D CB -0.033 40.767 40.800 -0.000 0.000 0.959 28 D HN 0.399 nan 8.370 nan 0.000 0.452 29 L N -2.212 119.011 121.223 -0.000 0.000 2.607 29 L HA 0.587 4.928 4.340 0.000 0.000 0.228 29 L C 1.929 178.799 176.870 -0.000 0.000 1.123 29 L CA 0.504 55.344 54.840 -0.000 0.000 0.890 29 L CB -0.778 41.281 42.059 -0.000 0.000 1.103 29 L HN -0.059 nan 8.230 nan 0.000 0.468 30 A N 1.239 124.059 122.820 -0.000 0.000 1.915 30 A HA -0.162 4.158 4.320 0.000 0.000 0.220 30 A C 0.355 177.939 177.584 -0.000 0.000 1.198 30 A CA 2.473 54.510 52.037 -0.000 0.000 0.647 30 A CB -1.976 17.024 19.000 -0.000 0.000 0.825 30 A HN 0.474 nan 8.150 nan 0.000 0.456 31 P HA -0.159 nan 4.420 nan 0.000 0.216 31 P C 1.431 178.731 177.300 -0.000 0.000 1.153 31 P CA 1.513 64.612 63.100 -0.000 0.000 0.848 31 P CB -0.150 31.550 31.700 -0.000 0.000 0.787 32 Q N -1.398 118.402 119.800 -0.000 0.000 2.226 32 Q HA -0.092 4.248 4.340 0.000 0.000 0.204 32 Q C 2.061 178.061 176.000 -0.000 0.000 0.975 32 Q CA 1.226 57.029 55.803 -0.000 0.000 0.866 32 Q CB -0.510 28.228 28.738 -0.000 0.000 0.915 32 Q HN 0.329 nan 8.270 nan 0.000 0.440 33 M N -0.156 119.444 119.600 -0.000 0.000 2.349 33 M HA -0.074 4.406 4.480 0.000 0.000 0.266 33 M C 1.920 178.220 176.300 -0.000 0.000 1.076 33 M CA 0.859 56.159 55.300 -0.000 0.000 1.126 33 M CB 0.104 32.704 32.600 -0.000 0.000 1.392 33 M HN 0.239 nan 8.290 nan 0.000 0.440 34 L N 0.491 121.714 121.223 -0.000 0.000 2.217 34 L HA -0.147 4.193 4.340 0.000 0.000 0.211 34 L C 2.639 179.509 176.870 -0.000 0.000 1.107 34 L CA 1.094 55.934 54.840 -0.000 0.000 0.783 34 L CB -0.297 41.762 42.059 -0.000 0.000 0.919 34 L HN 0.365 nan 8.230 nan 0.000 0.442 35 R N -0.778 119.722 120.500 -0.000 0.000 2.073 35 R HA -0.132 4.208 4.340 0.000 0.000 0.229 35 R C 1.761 178.061 176.300 -0.000 0.000 1.120 35 R CA 0.995 57.095 56.100 -0.000 0.000 0.967 35 R CB -0.423 29.877 30.300 -0.000 0.000 0.862 35 R HN 0.198 nan 8.270 nan 0.000 0.436 36 E N 1.546 121.746 120.200 -0.000 0.000 2.051 36 E HA -0.134 4.216 4.350 0.000 0.000 0.192 36 E C 2.270 178.870 176.600 -0.000 0.000 0.991 36 E CA 1.252 57.651 56.400 -0.000 0.000 0.799 36 E CB -0.349 29.351 29.700 -0.000 0.000 0.748 36 E HN 0.395 nan 8.360 nan 0.000 0.449 37 L N 0.979 122.202 121.223 -0.000 0.000 1.989 37 L HA -0.260 4.080 4.340 0.000 0.000 0.211 37 L C 2.711 179.581 176.870 -0.000 0.000 1.071 37 L CA 1.551 56.391 54.840 -0.000 0.000 0.749 37 L CB -0.649 41.410 42.059 -0.000 0.000 0.890 37 L HN 0.136 nan 8.230 nan 0.000 0.431 38 Q N -0.355 119.445 119.800 -0.000 0.000 2.197 38 Q HA -0.292 4.048 4.340 0.000 0.000 0.207 38 Q C 2.142 178.142 176.000 -0.000 0.000 0.984 38 Q CA 1.846 57.649 55.803 -0.000 0.000 0.869 38 Q CB -0.198 28.539 28.738 -0.000 0.000 0.906 38 Q HN 0.537 nan 8.270 nan 0.000 0.426 39 E N 0.174 120.374 120.200 -0.000 0.000 2.106 39 E HA -0.154 4.196 4.350 0.000 0.000 0.192 39 E C 1.961 178.560 176.600 -0.000 0.000 0.984 39 E CA 1.586 57.986 56.400 -0.000 0.000 0.806 39 E CB 0.156 29.856 29.700 -0.000 0.000 0.750 39 E HN 0.465 nan 8.360 nan 0.000 0.458 40 T N -1.894 112.660 114.554 -0.000 0.000 2.915 40 T HA -0.076 4.274 4.350 0.000 0.000 0.269 40 T C 1.496 176.196 174.700 -0.000 0.000 1.071 40 T CA 1.380 63.480 62.100 -0.000 0.000 1.132 40 T CB -0.430 68.438 68.868 0.000 0.000 0.878 40 T HN 0.173 nan 8.240 nan 0.000 0.479 41 N N 1.427 120.127 118.700 -0.000 0.000 2.106 41 N HA 0.065 4.805 4.740 0.000 0.000 0.188 41 N C 2.380 177.890 175.510 -0.000 0.000 1.029 41 N CA 0.923 53.973 53.050 -0.000 0.000 0.848 41 N CB -0.314 38.173 38.487 -0.000 0.000 1.007 41 N HN 0.508 nan 8.380 nan 0.000 0.423 42 A N 1.291 124.111 122.820 -0.001 0.000 1.883 42 A HA -0.104 4.216 4.320 0.000 0.000 0.217 42 A C 2.299 179.882 177.584 -0.001 0.000 1.186 42 A CA 1.906 53.942 52.037 -0.001 0.000 0.624 42 A CB -0.994 18.005 19.000 -0.001 0.000 0.822 42 A HN 0.375 nan 8.150 nan 0.000 0.444 43 A N -0.763 122.057 122.820 -0.001 0.000 1.972 43 A HA -0.022 4.298 4.320 0.000 0.000 0.219 43 A C 2.197 179.781 177.584 -0.000 0.000 1.169 43 A CA 1.434 53.470 52.037 -0.000 0.000 0.635 43 A CB -0.542 18.458 19.000 -0.000 0.000 0.810 43 A HN 0.498 nan 8.150 nan 0.000 0.446 44 L N -1.304 119.919 121.223 -0.000 0.000 2.046 44 L HA -0.235 4.105 4.340 0.000 0.000 0.208 44 L C 2.838 179.708 176.870 -0.000 0.000 1.077 44 L CA 1.594 56.434 54.840 0.000 0.000 0.747 44 L CB -0.247 41.812 42.059 0.000 0.000 0.896 44 L HN 0.373 nan 8.230 nan 0.000 0.432 45 Q N -0.437 119.362 119.800 -0.000 0.000 2.084 45 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 45 Q C 1.893 177.892 176.000 -0.001 0.000 0.978 45 Q CA 1.699 57.502 55.803 -0.001 0.000 0.844 45 Q CB -0.204 28.533 28.738 -0.001 0.000 0.898 45 Q HN 0.384 nan 8.270 nan 0.000 0.426 46 D N -1.040 119.359 120.400 -0.001 0.000 2.084 46 D HA -0.135 4.505 4.640 0.000 0.000 0.194 46 D C 1.789 178.089 176.300 -0.001 0.000 0.990 46 D CA 1.280 55.280 54.000 -0.001 0.000 0.826 46 D CB 0.158 40.958 40.800 -0.001 0.000 0.971 46 D HN 0.087 nan 8.370 nan 0.000 0.453 47 V N 1.679 121.593 119.914 -0.000 0.000 2.282 47 V HA -0.246 3.874 4.120 0.000 0.000 0.249 47 V C 2.747 178.842 176.094 0.000 0.000 1.057 47 V CA 1.817 64.117 62.300 0.000 0.000 1.032 47 V CB -0.590 31.233 31.823 0.001 0.000 0.645 47 V HN 0.218 nan 8.190 nan 0.000 0.447 48 R N 0.226 120.726 120.500 0.000 0.000 2.097 48 R HA -0.235 4.105 4.340 0.000 0.000 0.236 48 R C 2.271 178.571 176.300 0.000 0.000 1.135 48 R CA 2.411 58.511 56.100 0.000 0.000 0.934 48 R CB -0.390 29.910 30.300 0.000 0.000 0.846 48 R HN 0.623 nan 8.270 nan 0.000 0.431 49 E N 0.282 120.482 120.200 -0.001 0.000 2.268 49 E HA -0.147 4.203 4.350 0.000 0.000 0.195 49 E C 2.095 178.694 176.600 -0.003 0.000 0.995 49 E CA 0.744 57.143 56.400 -0.002 0.000 0.836 49 E CB 0.005 29.703 29.700 -0.003 0.000 0.763 49 E HN 0.394 nan 8.360 nan 0.000 0.491 50 L N 0.399 121.621 121.223 -0.002 0.000 2.072 50 L HA -0.154 4.186 4.340 0.000 0.000 0.205 50 L C 2.364 179.234 176.870 0.000 0.000 1.079 50 L CA 0.744 55.583 54.840 -0.002 0.000 0.752 50 L CB -0.140 41.919 42.059 -0.001 0.000 0.906 50 L HN 0.183 nan 8.230 nan 0.000 0.436 51 L N -0.088 121.136 121.223 0.001 0.000 2.056 51 L HA -0.186 4.154 4.340 0.000 0.000 0.207 51 L C 2.825 179.698 176.870 0.004 0.000 1.078 51 L CA 1.219 56.061 54.840 0.003 0.000 0.749 51 L CB -0.385 41.676 42.059 0.004 0.000 0.901 51 L HN 0.355 nan 8.230 nan 0.000 0.433 52 R N -0.576 119.926 120.500 0.002 0.000 2.241 52 R HA -0.216 4.124 4.340 0.000 0.000 0.224 52 R C 1.929 178.230 176.300 0.002 0.000 1.101 52 R CA 1.164 57.266 56.100 0.003 0.000 0.995 52 R CB -0.319 29.982 30.300 0.001 0.000 0.870 52 R HN 0.296 nan 8.270 nan 0.000 0.463 53 Q N 1.167 120.966 119.800 -0.001 0.000 2.165 53 Q HA -0.033 4.307 4.340 0.000 0.000 0.197 53 Q C 2.075 178.075 176.000 0.000 0.000 0.952 53 Q CA 1.219 57.019 55.803 -0.005 0.000 0.848 53 Q CB 0.105 28.837 28.738 -0.009 0.000 0.931 53 Q HN 0.471 nan 8.270 nan 0.000 0.470 54 Q N -0.735 119.068 119.800 0.004 0.000 2.167 54 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 54 Q C 1.669 177.680 176.000 0.018 0.000 0.970 54 Q CA 1.450 57.260 55.803 0.010 0.000 0.855 54 Q CB 0.249 28.992 28.738 0.009 0.000 0.911 54 Q HN 0.317 nan 8.270 nan 0.000 0.438 55 V N 0.743 120.667 119.914 0.017 0.000 2.453 55 V HA -0.198 3.922 4.120 0.000 0.000 0.247 55 V C 2.232 178.345 176.094 0.032 0.000 1.048 55 V CA 1.750 64.064 62.300 0.023 0.000 1.049 55 V CB -0.441 31.392 31.823 0.017 0.000 0.672 55 V HN 0.309 nan 8.190 nan 0.000 0.457 56 K N -0.143 120.271 120.400 0.024 0.000 2.147 56 K HA -0.187 4.134 4.320 0.000 0.000 0.205 56 K C 2.119 178.747 176.600 0.047 0.000 1.049 56 K CA 1.329 57.632 56.287 0.027 0.000 0.936 56 K CB 0.057 32.557 32.500 0.001 0.000 0.722 56 K HN 0.407 nan 8.250 nan 0.000 0.446 57 E N 0.638 120.862 120.200 0.040 0.000 2.051 57 E HA -0.097 4.253 4.350 0.000 0.000 0.189 57 E C 2.078 178.746 176.600 0.114 0.000 0.979 57 E CA 0.876 57.315 56.400 0.065 0.000 0.803 57 E CB -0.111 29.609 29.700 0.033 0.000 0.761 57 E HN 0.393 nan 8.360 nan 0.000 0.451 58 I N 1.371 121.986 120.570 0.075 0.000 2.361 58 I HA -0.222 3.948 4.170 0.000 0.000 0.251 58 I C 2.170 178.333 176.117 0.076 0.000 1.133 58 I CA 1.104 62.443 61.300 0.066 0.000 1.413 58 I CB -0.448 37.575 38.000 0.040 0.000 1.073 58 I HN 0.048 nan 8.210 nan 0.000 0.424 59 T N 0.738 115.346 114.554 0.089 0.000 2.788 59 T HA -0.175 4.175 4.350 0.000 0.000 0.268 59 T C 1.646 176.421 174.700 0.125 0.000 1.044 59 T CA 1.309 63.462 62.100 0.087 0.000 1.139 59 T CB -0.304 68.615 68.868 0.087 0.000 0.867 59 T HN 0.210 nan 8.240 nan 0.000 0.454 60 F N 1.413 121.363 119.950 -0.000 0.000 2.128 60 F HA 0.115 4.642 4.527 -0.000 0.000 0.295 60 F C 1.987 177.787 175.800 -0.000 0.000 1.100 60 F CA 0.755 58.755 58.000 -0.000 0.000 1.260 60 F CB -0.486 38.514 39.000 -0.000 0.000 1.009 60 F HN 0.030 nan 8.300 nan 0.000 0.476 61 L N 0.166 121.456 121.223 0.111 0.000 2.081 61 L HA -0.297 4.044 4.340 0.000 0.000 0.212 61 L C 2.567 179.409 176.870 -0.047 0.000 1.080 61 L CA 1.865 56.717 54.840 0.019 0.000 0.754 61 L CB -0.682 41.409 42.059 0.052 0.000 0.893 61 L HN 0.156 nan 8.230 nan 0.000 0.433 62 K N 0.268 120.650 120.400 -0.031 0.000 2.001 62 K HA -0.186 4.134 4.320 0.000 0.000 0.208 62 K C 1.850 178.399 176.600 -0.085 0.000 1.048 62 K CA 1.746 58.008 56.287 -0.042 0.000 0.932 62 K CB -0.003 32.487 32.500 -0.017 0.000 0.715 62 K HN 0.186 nan 8.250 nan 0.000 0.437 63 N N 0.094 118.719 118.700 -0.125 0.000 2.223 63 N HA -0.102 4.638 4.740 0.000 0.000 0.185 63 N C 1.421 176.794 175.510 -0.228 0.000 1.016 63 N CA 1.686 54.634 53.050 -0.170 0.000 0.863 63 N CB -0.290 38.076 38.487 -0.201 0.000 0.983 63 N HN 0.242 nan 8.380 nan 0.000 0.429 64 T N -0.500 113.874 114.554 -0.301 0.000 2.770 64 T HA -0.001 4.349 4.350 0.000 0.000 0.263 64 T C 2.015 176.631 174.700 -0.141 0.000 1.039 64 T CA 0.712 62.650 62.100 -0.271 0.000 1.142 64 T CB -0.306 68.381 68.868 -0.302 0.000 0.868 64 T HN -0.037 nan 8.240 nan 0.000 0.435 65 V N 1.790 121.643 119.914 -0.102 0.000 2.594 65 V HA -0.130 3.990 4.120 0.000 0.000 0.253 65 V C 2.386 178.446 176.094 -0.057 0.000 1.069 65 V CA 1.440 63.703 62.300 -0.062 0.000 1.082 65 V CB -0.695 31.102 31.823 -0.043 0.000 0.680 65 V HN 0.508 nan 8.190 nan 0.000 0.469 66 M N -0.707 118.852 119.600 -0.067 0.000 2.319 66 M HA -0.099 4.381 4.480 0.000 0.000 0.265 66 M C 1.638 177.905 176.300 -0.055 0.000 1.068 66 M CA 1.451 56.719 55.300 -0.055 0.000 1.118 66 M CB -0.236 32.331 32.600 -0.055 0.000 1.395 66 M HN 0.348 nan 8.290 nan 0.000 0.435 67 E N -0.555 119.601 120.200 -0.073 0.000 2.444 67 E HA 0.052 4.402 4.350 0.000 0.000 0.191 67 E C -0.180 176.389 176.600 -0.052 0.000 1.041 67 E CA -0.403 55.957 56.400 -0.066 0.000 0.883 67 E CB 0.318 29.965 29.700 -0.088 0.000 1.024 67 E HN 0.321 nan 8.360 nan 0.000 0.470 68 C N 1.807 121.079 119.300 -0.047 0.000 2.499 68 C HA 0.068 4.528 4.460 0.000 0.000 0.386 68 C C 1.412 176.386 174.990 -0.026 0.000 1.293 68 C CA -0.576 58.421 59.018 -0.035 0.000 1.884 68 C CB -0.105 27.616 27.740 -0.031 0.000 2.509 68 C HN 0.386 nan 8.230 nan 0.000 0.566 69 D N 3.203 123.590 120.400 -0.021 0.000 2.269 69 D HA -0.043 4.597 4.640 0.000 0.000 0.208 69 D C 2.076 178.368 176.300 -0.013 0.000 0.963 69 D CA 1.320 55.310 54.000 -0.016 0.000 0.864 69 D CB -0.059 40.733 40.800 -0.013 0.000 0.936 69 D HN 0.790 nan 8.370 nan 0.000 0.505 70 A N 0.473 123.286 122.820 -0.013 0.000 1.940 70 A HA -0.195 4.125 4.320 0.000 0.000 0.219 70 A C 2.472 180.049 177.584 -0.010 0.000 1.176 70 A CA 1.169 53.200 52.037 -0.010 0.000 0.631 70 A CB -0.810 18.184 19.000 -0.009 0.000 0.814 70 A HN 0.333 nan 8.150 nan 0.000 0.446 71 C N -1.964 117.329 119.300 -0.013 0.000 2.476 71 C HA 0.438 4.898 4.460 0.000 0.000 0.278 71 C C 1.742 176.725 174.990 -0.011 0.000 1.274 71 C CA 0.450 59.461 59.018 -0.012 0.000 1.713 71 C CB -1.532 26.198 27.740 -0.015 0.000 2.039 71 C HN 1.238 nan 8.230 nan 0.000 0.484 72 G N 0.000 108.793 108.800 -0.012 0.000 5.446 72 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 72 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 72 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 72 G HN 0.000 nan 8.290 nan 0.000 0.925