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 3brv_1_C DATA FIRST_RESID 702 DATA SEQUENCE AKKSEELVAE AHNLCTLLEN AIQDTVREQD QSFTALDWSW LQ 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 702 A HA 0.000 nan 4.320 nan 0.000 0.244 702 A C 0.000 177.586 177.584 0.004 0.000 1.274 702 A CA 0.000 52.039 52.037 0.003 0.000 0.836 702 A CB 0.000 19.002 19.000 0.003 0.000 0.831 703 K N 0.840 121.242 120.400 0.004 0.000 2.123 703 K HA 0.670 5.009 4.320 0.032 0.000 0.259 703 K C 0.405 177.007 176.600 0.005 0.000 0.960 703 K CA -0.176 56.114 56.287 0.005 0.000 0.872 703 K CB 1.352 33.856 32.500 0.007 0.000 1.079 703 K HN 1.051 nan 8.250 nan 0.000 0.440 704 K N 0.707 121.110 120.400 0.004 0.000 2.286 704 K HA 0.011 4.350 4.320 0.032 0.000 0.256 704 K C 1.196 177.799 176.600 0.004 0.000 0.999 704 K CA 0.246 56.535 56.287 0.004 0.000 0.908 704 K CB 0.247 32.749 32.500 0.003 0.000 0.981 704 K HN 0.590 nan 8.250 nan 0.000 0.500 705 S N 0.421 116.123 115.700 0.003 0.000 2.345 705 S HA -0.111 4.378 4.470 0.032 0.000 0.219 705 S C 1.882 176.484 174.600 0.003 0.000 1.031 705 S CA 1.745 59.946 58.200 0.003 0.000 0.984 705 S CB -0.341 62.860 63.200 0.001 0.000 0.874 705 S HN 0.792 nan 8.310 nan 0.000 0.451 706 E N 1.433 121.633 120.200 0.001 0.000 2.164 706 E HA -0.236 4.133 4.350 0.032 0.000 0.206 706 E C 1.897 178.501 176.600 0.005 0.000 1.032 706 E CA 1.918 58.318 56.400 -0.000 0.000 0.832 706 E CB -0.303 29.396 29.700 -0.001 0.000 0.742 706 E HN 0.622 nan 8.360 nan 0.000 0.460 707 E N -0.148 120.057 120.200 0.008 0.000 2.046 707 E HA -0.054 4.315 4.350 0.032 0.000 0.190 707 E C 2.178 178.787 176.600 0.016 0.000 0.982 707 E CA 0.448 56.855 56.400 0.012 0.000 0.800 707 E CB -0.117 29.589 29.700 0.010 0.000 0.756 707 E HN 0.202 nan 8.360 nan 0.000 0.449 708 L N 0.735 121.966 121.223 0.014 0.000 2.042 708 L HA -0.209 4.150 4.340 0.032 0.000 0.210 708 L C 2.412 179.297 176.870 0.024 0.000 1.076 708 L CA 0.923 55.773 54.840 0.016 0.000 0.749 708 L CB -0.223 41.843 42.059 0.013 0.000 0.893 708 L HN 0.094 nan 8.230 nan 0.000 0.432 709 V N -0.293 119.635 119.914 0.023 0.000 2.307 709 V HA -0.282 3.857 4.120 0.032 0.000 0.245 709 V C 2.722 178.851 176.094 0.058 0.000 1.045 709 V CA 1.684 64.002 62.300 0.030 0.000 1.024 709 V CB -0.969 30.860 31.823 0.010 0.000 0.651 709 V HN 0.509 nan 8.190 nan 0.000 0.449 710 A N -0.373 122.477 122.820 0.049 0.000 1.892 710 A HA -0.331 4.008 4.320 0.032 0.000 0.218 710 A C 2.279 179.917 177.584 0.090 0.000 1.188 710 A CA 2.344 54.428 52.037 0.079 0.000 0.631 710 A CB -0.606 18.423 19.000 0.049 0.000 0.822 710 A HN 0.627 nan 8.150 nan 0.000 0.447 711 E N -0.579 119.654 120.200 0.054 0.000 2.051 711 E HA -0.130 4.239 4.350 0.032 0.000 0.192 711 E C 2.179 178.802 176.600 0.039 0.000 0.991 711 E CA 1.077 57.499 56.400 0.037 0.000 0.799 711 E CB -0.227 29.488 29.700 0.025 0.000 0.748 711 E HN 0.578 nan 8.360 nan 0.000 0.449 712 A N 0.382 123.233 122.820 0.052 0.000 1.929 712 A HA -0.184 4.154 4.320 0.032 0.000 0.216 712 A C 2.080 179.708 177.584 0.073 0.000 1.176 712 A CA 1.397 53.462 52.037 0.048 0.000 0.628 712 A CB -0.776 18.253 19.000 0.047 0.000 0.816 712 A HN 0.458 nan 8.150 nan 0.000 0.444 713 H N 0.002 119.073 119.070 0.002 0.000 2.319 713 H HA -0.212 4.364 4.556 0.033 0.000 0.299 713 H C 2.339 177.668 175.328 0.002 0.000 1.092 713 H CA 2.137 58.186 56.048 0.002 0.000 1.302 713 H CB -0.185 29.578 29.762 0.002 0.000 1.373 713 H HN 0.597 nan 8.280 nan 0.000 0.497 714 N N 1.373 120.038 118.700 -0.059 0.000 2.166 714 N HA -0.086 4.673 4.740 0.032 0.000 0.186 714 N C 2.436 177.889 175.510 -0.096 0.000 1.019 714 N CA 1.218 54.204 53.050 -0.107 0.000 0.856 714 N CB -0.642 37.833 38.487 -0.020 0.000 0.993 714 N HN 0.296 nan 8.380 nan 0.000 0.426 715 L N -0.290 120.902 121.223 -0.051 0.000 2.093 715 L HA -0.127 4.232 4.340 0.032 0.000 0.208 715 L C 2.702 179.540 176.870 -0.053 0.000 1.085 715 L CA 0.885 55.702 54.840 -0.039 0.000 0.755 715 L CB -0.434 41.616 42.059 -0.015 0.000 0.904 715 L HN 0.484 nan 8.230 nan 0.000 0.435 716 C N -0.454 118.806 119.300 -0.067 0.000 2.393 716 C HA -0.215 4.264 4.460 0.032 0.000 0.276 716 C C 2.961 177.891 174.990 -0.099 0.000 1.215 716 C CA 1.679 60.654 59.018 -0.072 0.000 1.743 716 C CB -0.905 26.802 27.740 -0.057 0.000 2.044 716 C HN 0.533 nan 8.230 nan 0.000 0.464 717 T N 1.180 115.629 114.554 -0.175 0.000 2.720 717 T HA -0.162 4.206 4.350 0.032 0.000 0.268 717 T C 1.684 176.332 174.700 -0.086 0.000 1.037 717 T CA 1.328 63.336 62.100 -0.154 0.000 1.144 717 T CB -0.309 68.424 68.868 -0.227 0.000 0.864 717 T HN 0.476 nan 8.240 nan 0.000 0.444 718 L N 0.042 121.220 121.223 -0.074 0.000 2.141 718 L HA -0.005 4.354 4.340 0.032 0.000 0.209 718 L C 2.387 179.237 176.870 -0.033 0.000 1.094 718 L CA 0.717 55.531 54.840 -0.045 0.000 0.763 718 L CB -0.366 41.671 42.059 -0.036 0.000 0.908 718 L HN 0.237 nan 8.230 nan 0.000 0.437 719 L N -0.080 121.123 121.223 -0.033 0.000 2.109 719 L HA -0.165 4.194 4.340 0.032 0.000 0.207 719 L C 2.416 179.275 176.870 -0.019 0.000 1.086 719 L CA 1.571 56.398 54.840 -0.022 0.000 0.760 719 L CB -0.378 41.670 42.059 -0.019 0.000 0.910 719 L HN 0.222 nan 8.230 nan 0.000 0.437 720 E N -0.641 119.543 120.200 -0.026 0.000 2.077 720 E HA -0.248 4.121 4.350 0.032 0.000 0.193 720 E C 1.694 178.284 176.600 -0.017 0.000 0.989 720 E CA 1.473 57.861 56.400 -0.020 0.000 0.800 720 E CB -0.012 29.672 29.700 -0.026 0.000 0.746 720 E HN 0.554 nan 8.360 nan 0.000 0.452 721 N N 0.566 119.253 118.700 -0.022 0.000 2.188 721 N HA -0.117 4.642 4.740 0.032 0.000 0.184 721 N C 1.683 177.186 175.510 -0.011 0.000 1.018 721 N CA 1.231 54.272 53.050 -0.016 0.000 0.858 721 N CB -0.500 37.975 38.487 -0.020 0.000 0.989 721 N HN 0.251 nan 8.380 nan 0.000 0.426 722 A N 1.648 124.462 122.820 -0.011 0.000 1.908 722 A HA -0.094 4.245 4.320 0.032 0.000 0.218 722 A C 2.320 179.902 177.584 -0.002 0.000 1.181 722 A CA 0.962 52.995 52.037 -0.006 0.000 0.627 722 A CB -0.684 18.312 19.000 -0.006 0.000 0.818 722 A HN 0.197 nan 8.150 nan 0.000 0.445 723 I N -0.826 119.742 120.570 -0.003 0.000 2.142 723 I HA -0.330 3.859 4.170 0.032 0.000 0.240 723 I C 2.860 178.978 176.117 0.002 0.000 1.078 723 I CA 1.775 63.075 61.300 0.000 0.000 1.343 723 I CB -0.656 37.344 38.000 -0.001 0.000 1.046 723 I HN 0.460 nan 8.210 nan 0.000 0.405 724 Q N 0.483 120.283 119.800 -0.000 0.000 2.061 724 Q HA -0.248 4.111 4.340 0.032 0.000 0.204 724 Q C 1.912 177.913 176.000 0.002 0.000 0.984 724 Q CA 1.789 57.593 55.803 0.001 0.000 0.846 724 Q CB -0.106 28.631 28.738 -0.002 0.000 0.902 724 Q HN 0.468 nan 8.270 nan 0.000 0.421 725 D N -0.466 119.935 120.400 0.001 0.000 2.117 725 D HA -0.111 4.548 4.640 0.032 0.000 0.197 725 D C 1.875 178.178 176.300 0.006 0.000 0.987 725 D CA 1.475 55.476 54.000 0.002 0.000 0.829 725 D CB -0.228 40.573 40.800 0.000 0.000 0.961 725 D HN 0.218 nan 8.370 nan 0.000 0.460 726 T N 0.505 115.064 114.554 0.007 0.000 2.746 726 T HA -0.133 4.236 4.350 0.032 0.000 0.267 726 T C 2.057 176.766 174.700 0.015 0.000 1.039 726 T CA 1.069 63.176 62.100 0.012 0.000 1.142 726 T CB -0.381 68.494 68.868 0.012 0.000 0.866 726 T HN 0.041 nan 8.240 nan 0.000 0.444 727 V N 1.527 121.448 119.914 0.012 0.000 2.667 727 V HA -0.040 4.099 4.120 0.032 0.000 0.252 727 V C 2.793 178.895 176.094 0.015 0.000 1.065 727 V CA 2.211 64.520 62.300 0.015 0.000 1.083 727 V CB -0.678 31.152 31.823 0.012 0.000 0.692 727 V HN 0.520 nan 8.190 nan 0.000 0.468 728 R N -0.046 120.460 120.500 0.011 0.000 2.055 728 R HA -0.004 4.355 4.340 0.032 0.000 0.226 728 R C 2.301 178.606 176.300 0.009 0.000 1.135 728 R CA 2.391 58.496 56.100 0.008 0.000 0.959 728 R CB -1.753 28.549 30.300 0.004 0.000 0.854 728 R HN 0.758 nan 8.270 nan 0.000 0.431 729 E N 0.734 120.940 120.200 0.009 0.000 2.130 729 E HA -0.275 4.094 4.350 0.032 0.000 0.196 729 E C 1.965 178.578 176.600 0.021 0.000 0.998 729 E CA 1.548 57.954 56.400 0.010 0.000 0.806 729 E CB -0.610 29.098 29.700 0.012 0.000 0.738 729 E HN 0.743 nan 8.360 nan 0.000 0.459 730 Q N -0.570 119.248 119.800 0.031 0.000 2.172 730 Q HA -0.131 4.228 4.340 0.032 0.000 0.200 730 Q C 2.169 178.199 176.000 0.049 0.000 0.964 730 Q CA 1.837 57.670 55.803 0.050 0.000 0.855 730 Q CB -0.321 28.446 28.738 0.047 0.000 0.918 730 Q HN 0.743 nan 8.270 nan 0.000 0.444 731 D N -0.320 120.099 120.400 0.032 0.000 2.347 731 D HA -0.020 4.639 4.640 0.032 0.000 0.215 731 D C 1.126 177.440 176.300 0.024 0.000 0.976 731 D CA 0.986 55.005 54.000 0.031 0.000 0.884 731 D CB -0.468 40.345 40.800 0.021 0.000 0.915 731 D HN 0.468 nan 8.370 nan 0.000 0.526 732 Q N 0.365 120.172 119.800 0.012 0.000 2.641 732 Q HA 0.516 4.875 4.340 0.032 0.000 0.225 732 Q C 0.422 176.407 176.000 -0.026 0.000 1.309 732 Q CA 0.191 55.985 55.803 -0.015 0.000 0.935 732 Q CB -0.618 28.100 28.738 -0.033 0.000 1.557 732 Q HN 0.492 nan 8.270 nan 0.000 0.563 733 S N 0.399 116.108 115.700 0.015 0.000 2.541 733 S HA 0.553 5.041 4.470 0.032 0.000 0.283 733 S C 0.615 175.271 174.600 0.092 0.000 1.196 733 S CA -0.542 57.712 58.200 0.091 0.000 1.062 733 S CB 0.254 63.524 63.200 0.116 0.000 1.009 733 S HN 0.596 nan 8.310 nan 0.000 0.502 734 F N 2.308 122.357 119.950 0.164 0.000 2.236 734 F HA -0.142 4.396 4.527 0.017 0.000 0.302 734 F C 2.833 178.897 175.800 0.439 0.000 1.073 734 F CA 1.752 59.934 58.000 0.303 0.000 1.336 734 F CB -0.782 38.440 39.000 0.369 0.000 1.040 734 F HN 0.786 nan 8.300 nan 0.000 0.507 735 T N -2.314 112.493 114.554 0.421 0.000 2.833 735 T HA -0.170 4.199 4.350 0.032 0.000 0.269 735 T C 2.039 176.917 174.700 0.297 0.000 1.054 735 T CA 0.920 63.204 62.100 0.306 0.000 1.135 735 T CB -0.761 68.191 68.868 0.140 0.000 0.869 735 T HN 0.234 nan 8.240 nan 0.000 0.466 736 A N 0.614 123.557 122.820 0.205 0.000 2.216 736 A HA 0.383 4.722 4.320 0.032 0.000 0.214 736 A C 0.762 178.413 177.584 0.113 0.000 1.160 736 A CA 0.187 52.300 52.037 0.128 0.000 0.725 736 A CB -0.663 18.373 19.000 0.060 0.000 0.784 736 A HN 0.453 nan 8.150 nan 0.000 0.472 737 L N -0.221 121.099 121.223 0.163 0.000 2.439 737 L HA 0.267 4.626 4.340 0.032 0.000 0.261 737 L C 0.418 177.282 176.870 -0.010 0.000 1.153 737 L CA -0.278 54.549 54.840 -0.022 0.000 0.808 737 L CB 0.311 42.242 42.059 -0.214 0.000 1.126 737 L HN 0.133 nan 8.230 nan 0.000 0.460 738 D N 0.400 120.761 120.400 -0.065 0.000 2.352 738 D HA 0.033 4.692 4.640 0.032 0.000 0.245 738 D C -0.356 175.962 176.300 0.030 0.000 1.224 738 D CA -0.067 53.959 54.000 0.044 0.000 0.879 738 D CB 0.256 41.091 40.800 0.059 0.000 1.057 738 D HN 0.323 nan 8.370 nan 0.000 0.491 739 W N 2.230 123.563 121.300 0.054 0.000 3.194 739 W HA 0.093 4.765 4.660 0.020 0.000 0.408 739 W C 2.031 178.327 176.519 -0.372 0.000 1.072 739 W CA -0.292 56.917 57.345 -0.227 0.000 1.953 739 W CB 0.008 29.314 29.460 -0.258 0.000 1.091 739 W HN 0.415 nan 8.180 nan 0.000 0.699 740 S N -0.175 115.579 115.700 0.089 0.000 2.515 740 S HA -0.157 4.332 4.470 0.032 0.000 0.231 740 S C 1.529 176.182 174.600 0.087 0.000 0.987 740 S CA 0.562 58.798 58.200 0.060 0.000 0.936 740 S CB -0.979 62.276 63.200 0.091 0.000 0.766 740 S HN 0.565 nan 8.310 nan 0.000 0.528 741 W N 1.392 122.744 121.300 0.087 0.000 2.424 741 W HA 0.068 4.743 4.660 0.025 0.000 0.264 741 W C 0.924 177.499 176.519 0.092 0.000 1.229 741 W CA -0.075 57.312 57.345 0.069 0.000 1.208 741 W CB -0.989 28.498 29.460 0.044 0.000 1.127 741 W HN 0.303 nan 8.180 nan 0.000 0.588 742 L N 0.629 121.663 121.223 -0.314 0.000 2.478 742 L HA -0.015 4.344 4.340 0.032 0.000 0.223 742 L C 0.935 177.756 176.870 -0.082 0.000 1.140 742 L CA 0.999 55.670 54.840 -0.282 0.000 0.842 742 L CB -0.706 41.074 42.059 -0.464 0.000 0.953 742 L HN -0.013 nan 8.230 nan 0.000 0.452 743 Q N 0.000 119.783 119.800 -0.029 0.000 2.315 743 Q HA 0.000 4.359 4.340 0.032 0.000 0.214 743 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 743 Q CB 0.000 28.772 28.738 0.057 0.000 1.108 743 Q HN 0.000 nan 8.270 nan 0.000 0.481