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 3brt_1_C DATA FIRST_RESID 701 DATA SEQUENCE PAKKSEELVA EAHNLCTLLE NAIQDTVREQ GNSMMNLDWS WLT 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 701 P HA 0.000 nan 4.420 nan 0.000 0.216 701 P C 0.000 177.302 177.300 0.003 0.000 1.155 701 P CA 0.000 63.102 63.100 0.003 0.000 0.800 701 P CB 0.000 31.701 31.700 0.003 0.000 0.726 702 A N 1.642 124.464 122.820 0.003 0.000 2.522 702 A HA 0.510 4.833 4.320 0.004 0.000 0.256 702 A C 0.874 178.460 177.584 0.004 0.000 1.086 702 A CA 0.501 52.540 52.037 0.003 0.000 0.763 702 A CB -0.301 18.701 19.000 0.003 0.000 1.024 702 A HN 0.781 nan 8.150 nan 0.000 0.502 703 K N 1.758 122.160 120.400 0.004 0.000 2.469 703 K HA 0.475 4.798 4.320 0.004 0.000 0.274 703 K C 0.589 177.192 176.600 0.005 0.000 0.983 703 K CA 0.605 56.895 56.287 0.005 0.000 0.974 703 K CB -0.570 31.934 32.500 0.007 0.000 0.913 703 K HN 1.619 nan 8.250 nan 0.000 0.493 704 K N 0.899 121.302 120.400 0.005 0.000 2.219 704 K HA 0.301 4.624 4.320 0.004 0.000 0.258 704 K C 1.659 178.262 176.600 0.005 0.000 1.008 704 K CA 0.418 56.708 56.287 0.004 0.000 0.928 704 K CB 0.514 33.016 32.500 0.004 0.000 0.983 704 K HN 1.284 nan 8.250 nan 0.000 0.484 705 S N 0.449 116.151 115.700 0.004 0.000 2.368 705 S HA -0.259 4.214 4.470 0.004 0.000 0.226 705 S C 1.819 176.422 174.600 0.005 0.000 1.044 705 S CA 2.612 60.814 58.200 0.004 0.000 1.062 705 S CB -0.409 62.792 63.200 0.002 0.000 0.931 705 S HN 0.784 nan 8.310 nan 0.000 0.440 706 E N 1.157 121.359 120.200 0.003 0.000 2.108 706 E HA -0.199 4.153 4.350 0.004 0.000 0.203 706 E C 2.142 178.748 176.600 0.009 0.000 1.022 706 E CA 2.058 58.460 56.400 0.004 0.000 0.823 706 E CB -0.373 29.328 29.700 0.003 0.000 0.744 706 E HN 0.744 nan 8.360 nan 0.000 0.456 707 E N 0.214 120.420 120.200 0.010 0.000 2.047 707 E HA -0.118 4.235 4.350 0.004 0.000 0.191 707 E C 2.190 178.800 176.600 0.017 0.000 0.987 707 E CA 0.765 57.174 56.400 0.014 0.000 0.799 707 E CB -0.158 29.548 29.700 0.011 0.000 0.752 707 E HN 0.207 nan 8.360 nan 0.000 0.449 708 L N 0.640 121.871 121.223 0.014 0.000 2.043 708 L HA -0.211 4.131 4.340 0.004 0.000 0.212 708 L C 2.470 179.354 176.870 0.023 0.000 1.075 708 L CA 0.854 55.704 54.840 0.016 0.000 0.752 708 L CB -0.446 41.620 42.059 0.012 0.000 0.891 708 L HN 0.078 nan 8.230 nan 0.000 0.432 709 V N -0.218 119.708 119.914 0.021 0.000 2.379 709 V HA -0.224 3.899 4.120 0.004 0.000 0.245 709 V C 2.682 178.804 176.094 0.048 0.000 1.044 709 V CA 1.706 64.020 62.300 0.024 0.000 1.036 709 V CB -0.601 31.226 31.823 0.006 0.000 0.664 709 V HN 0.465 nan 8.190 nan 0.000 0.453 710 A N -0.028 122.820 122.820 0.046 0.000 1.898 710 A HA -0.165 4.158 4.320 0.004 0.000 0.216 710 A C 2.316 179.950 177.584 0.084 0.000 1.181 710 A CA 2.078 54.161 52.037 0.077 0.000 0.620 710 A CB -0.748 18.285 19.000 0.055 0.000 0.819 710 A HN 0.591 nan 8.150 nan 0.000 0.442 711 E N -0.168 120.062 120.200 0.050 0.000 2.058 711 E HA -0.045 4.308 4.350 0.004 0.000 0.194 711 E C 2.329 178.952 176.600 0.039 0.000 0.997 711 E CA 2.165 58.585 56.400 0.034 0.000 0.801 711 E CB -1.262 28.451 29.700 0.021 0.000 0.746 711 E HN 1.037 nan 8.360 nan 0.000 0.450 712 A N 0.042 122.892 122.820 0.050 0.000 1.908 712 A HA -0.255 4.067 4.320 0.004 0.000 0.218 712 A C 2.256 179.891 177.584 0.084 0.000 1.181 712 A CA 2.017 54.086 52.037 0.053 0.000 0.627 712 A CB -0.837 18.193 19.000 0.049 0.000 0.818 712 A HN 0.781 nan 8.150 nan 0.000 0.445 713 H N -0.238 118.833 119.070 0.001 0.000 2.353 713 H HA -0.126 4.431 4.556 0.001 0.000 0.300 713 H C 1.809 177.138 175.328 0.002 0.000 1.090 713 H CA 1.524 57.572 56.048 0.001 0.000 1.327 713 H CB 0.018 29.781 29.762 0.001 0.000 1.383 713 H HN 0.428 nan 8.280 nan 0.000 0.508 714 N N 0.825 119.481 118.700 -0.074 0.000 2.084 714 N HA -0.129 4.614 4.740 0.004 0.000 0.190 714 N C 2.302 177.748 175.510 -0.107 0.000 1.030 714 N CA 0.931 53.903 53.050 -0.130 0.000 0.849 714 N CB -0.377 38.087 38.487 -0.039 0.000 1.012 714 N HN 0.388 nan 8.380 nan 0.000 0.423 715 L N -0.101 121.091 121.223 -0.051 0.000 2.131 715 L HA -0.060 4.283 4.340 0.004 0.000 0.206 715 L C 2.456 179.302 176.870 -0.040 0.000 1.087 715 L CA 0.435 55.254 54.840 -0.034 0.000 0.767 715 L CB -0.329 41.723 42.059 -0.012 0.000 0.917 715 L HN 0.181 nan 8.230 nan 0.000 0.441 716 C N -0.128 119.149 119.300 -0.038 0.000 2.393 716 C HA -0.206 4.256 4.460 0.004 0.000 0.276 716 C C 2.983 177.938 174.990 -0.058 0.000 1.215 716 C CA 1.755 60.755 59.018 -0.031 0.000 1.743 716 C CB -0.819 26.923 27.740 0.003 0.000 2.044 716 C HN 0.543 nan 8.230 nan 0.000 0.464 717 T N 1.694 116.172 114.554 -0.126 0.000 2.708 717 T HA -0.136 4.217 4.350 0.004 0.000 0.266 717 T C 1.674 176.326 174.700 -0.079 0.000 1.037 717 T CA 1.421 63.445 62.100 -0.127 0.000 1.146 717 T CB -0.379 68.351 68.868 -0.230 0.000 0.865 717 T HN 0.479 nan 8.240 nan 0.000 0.435 718 L N 0.296 121.473 121.223 -0.077 0.000 2.012 718 L HA -0.104 4.239 4.340 0.004 0.000 0.210 718 L C 2.553 179.404 176.870 -0.032 0.000 1.073 718 L CA 1.089 55.901 54.840 -0.047 0.000 0.748 718 L CB -0.820 41.214 42.059 -0.042 0.000 0.891 718 L HN 0.199 nan 8.230 nan 0.000 0.431 719 L N 0.006 121.212 121.223 -0.028 0.000 2.017 719 L HA -0.212 4.130 4.340 0.004 0.000 0.208 719 L C 2.528 179.390 176.870 -0.014 0.000 1.073 719 L CA 1.739 56.569 54.840 -0.017 0.000 0.745 719 L CB -0.429 41.623 42.059 -0.012 0.000 0.894 719 L HN 0.199 nan 8.230 nan 0.000 0.432 720 E N -0.534 119.656 120.200 -0.017 0.000 2.038 720 E HA -0.245 4.108 4.350 0.004 0.000 0.195 720 E C 1.931 178.524 176.600 -0.011 0.000 1.000 720 E CA 1.500 57.893 56.400 -0.011 0.000 0.803 720 E CB -0.242 29.451 29.700 -0.012 0.000 0.750 720 E HN 0.560 nan 8.360 nan 0.000 0.448 721 N N 0.216 118.906 118.700 -0.017 0.000 2.244 721 N HA -0.098 4.644 4.740 0.004 0.000 0.183 721 N C 1.659 177.163 175.510 -0.010 0.000 1.016 721 N CA 1.024 54.066 53.050 -0.013 0.000 0.866 721 N CB -0.064 38.412 38.487 -0.019 0.000 0.980 721 N HN 0.104 nan 8.380 nan 0.000 0.430 722 A N 1.018 123.831 122.820 -0.011 0.000 1.929 722 A HA 0.003 4.326 4.320 0.004 0.000 0.216 722 A C 2.289 179.870 177.584 -0.004 0.000 1.176 722 A CA 0.669 52.702 52.037 -0.007 0.000 0.628 722 A CB -0.397 18.598 19.000 -0.008 0.000 0.816 722 A HN 0.152 nan 8.150 nan 0.000 0.444 723 I N -0.656 119.911 120.570 -0.004 0.000 2.233 723 I HA -0.231 3.941 4.170 0.004 0.000 0.243 723 I C 3.313 179.430 176.117 0.000 0.000 1.093 723 I CA 1.416 62.715 61.300 -0.001 0.000 1.380 723 I CB -0.546 37.454 38.000 -0.001 0.000 1.067 723 I HN 0.510 nan 8.210 nan 0.000 0.413 724 Q N 0.333 120.133 119.800 -0.001 0.000 2.124 724 Q HA -0.261 4.081 4.340 0.004 0.000 0.202 724 Q C 1.767 177.768 176.000 0.002 0.000 0.977 724 Q CA 2.021 57.825 55.803 0.001 0.000 0.850 724 Q CB -0.892 27.847 28.738 0.001 0.000 0.901 724 Q HN 0.507 nan 8.270 nan 0.000 0.429 725 D N -0.091 120.309 120.400 0.001 0.000 2.144 725 D HA -0.104 4.539 4.640 0.004 0.000 0.199 725 D C 1.979 178.282 176.300 0.004 0.000 0.984 725 D CA 1.912 55.913 54.000 0.002 0.000 0.834 725 D CB -0.364 40.436 40.800 0.000 0.000 0.955 725 D HN 0.562 nan 8.370 nan 0.000 0.465 726 T N 1.532 116.088 114.554 0.004 0.000 2.622 726 T HA -0.156 4.196 4.350 0.004 0.000 0.266 726 T C 2.378 177.082 174.700 0.007 0.000 1.047 726 T CA 2.220 64.323 62.100 0.006 0.000 1.159 726 T CB -0.712 68.159 68.868 0.004 0.000 0.863 726 T HN 0.173 nan 8.240 nan 0.000 0.422 727 V N 1.823 121.741 119.914 0.006 0.000 2.278 727 V HA -0.225 3.898 4.120 0.004 0.000 0.251 727 V C 2.756 178.856 176.094 0.009 0.000 1.062 727 V CA 2.517 64.822 62.300 0.008 0.000 1.038 727 V CB -1.750 30.078 31.823 0.007 0.000 0.646 727 V HN 0.535 nan 8.190 nan 0.000 0.447 728 R N 0.544 121.049 120.500 0.008 0.000 2.070 728 R HA -0.064 4.278 4.340 0.004 0.000 0.233 728 R C 2.543 178.850 176.300 0.012 0.000 1.137 728 R CA 3.566 59.672 56.100 0.009 0.000 0.945 728 R CB -1.894 28.410 30.300 0.008 0.000 0.845 728 R HN 0.900 nan 8.270 nan 0.000 0.430 729 E N -0.320 119.887 120.200 0.011 0.000 2.049 729 E HA -0.253 4.099 4.350 0.004 0.000 0.198 729 E C 2.497 179.107 176.600 0.018 0.000 1.007 729 E CA 2.685 59.093 56.400 0.013 0.000 0.809 729 E CB -1.428 28.279 29.700 0.012 0.000 0.749 729 E HN 0.911 nan 8.360 nan 0.000 0.450 730 Q N -0.164 119.647 119.800 0.018 0.000 2.226 730 Q HA 0.147 4.489 4.340 0.004 0.000 0.204 730 Q C 2.645 178.660 176.000 0.026 0.000 0.975 730 Q CA 1.722 57.539 55.803 0.022 0.000 0.866 730 Q CB -1.105 27.645 28.738 0.019 0.000 0.915 730 Q HN 0.834 nan 8.270 nan 0.000 0.440 731 G N 0.338 109.151 108.800 0.022 0.000 2.708 731 G HA2 -0.100 3.862 3.960 0.004 0.000 0.210 731 G HA3 -0.100 3.862 3.960 0.004 0.000 0.210 731 G C 0.679 175.595 174.900 0.027 0.000 1.141 731 G CA 0.281 45.395 45.100 0.023 0.000 0.788 731 G HN 0.656 nan 8.290 nan 0.000 0.531 732 N N 0.567 119.284 118.700 0.028 0.000 2.719 732 N HA 0.256 4.998 4.740 0.004 0.000 0.243 732 N C -0.300 175.238 175.510 0.046 0.000 1.104 732 N CA -0.326 52.743 53.050 0.033 0.000 0.981 732 N CB 0.173 38.676 38.487 0.026 0.000 1.290 732 N HN 0.007 nan 8.380 nan 0.000 0.513 733 S N 2.859 118.593 115.700 0.056 0.000 2.565 733 S HA 0.140 4.613 4.470 0.004 0.000 0.276 733 S C 1.595 176.263 174.600 0.114 0.000 1.326 733 S CA -0.497 57.749 58.200 0.075 0.000 1.045 733 S CB 0.726 63.968 63.200 0.070 0.000 0.918 733 S HN 0.546 nan 8.310 nan 0.000 0.505 734 M N 4.266 123.954 119.600 0.146 0.000 2.549 734 M HA -0.065 4.418 4.480 0.004 0.000 0.260 734 M C 1.539 178.074 176.300 0.392 0.000 1.076 734 M CA 1.092 56.542 55.300 0.249 0.000 1.090 734 M CB -0.353 32.415 32.600 0.280 0.000 1.418 734 M HN 0.710 nan 8.290 nan 0.000 0.486 735 M N -0.302 119.444 119.600 0.244 0.000 2.549 735 M HA -0.117 4.366 4.480 0.004 0.000 0.260 735 M C 0.753 177.203 176.300 0.250 0.000 1.076 735 M CA 0.851 56.284 55.300 0.221 0.000 1.090 735 M CB -0.503 32.147 32.600 0.084 0.000 1.418 735 M HN 0.252 nan 8.290 nan 0.000 0.486 736 N N 0.009 118.831 118.700 0.204 0.000 2.280 736 N HA 0.148 4.891 4.740 0.004 0.000 0.192 736 N C 0.086 175.663 175.510 0.111 0.000 1.109 736 N CA 0.207 53.340 53.050 0.137 0.000 0.855 736 N CB 0.445 38.982 38.487 0.083 0.000 0.974 736 N HN 0.165 nan 8.380 nan 0.000 0.482 737 L N 0.834 122.129 121.223 0.120 0.000 2.475 737 L HA 0.151 4.494 4.340 0.004 0.000 0.253 737 L C 0.653 177.444 176.870 -0.132 0.000 1.198 737 L CA -0.293 54.498 54.840 -0.082 0.000 0.814 737 L CB -0.031 41.867 42.059 -0.268 0.000 1.134 737 L HN 0.008 nan 8.230 nan 0.000 0.478 738 D N -0.605 119.684 120.400 -0.184 0.000 2.336 738 D HA 0.111 4.753 4.640 0.004 0.000 0.249 738 D C -0.200 175.998 176.300 -0.170 0.000 1.213 738 D CA 0.182 54.139 54.000 -0.071 0.000 0.870 738 D CB 0.339 41.145 40.800 0.010 0.000 1.076 738 D HN 0.314 nan 8.370 nan 0.000 0.483 739 W N 2.226 123.522 121.300 -0.007 0.000 3.123 739 W HA 0.120 4.782 4.660 0.004 0.000 0.383 739 W C 1.939 178.153 176.519 -0.509 0.000 1.102 739 W CA -0.280 56.904 57.345 -0.269 0.000 1.865 739 W CB 0.391 29.726 29.460 -0.208 0.000 1.111 739 W HN 0.472 nan 8.180 nan 0.000 0.621 740 S N -0.172 115.484 115.700 -0.073 0.000 2.527 740 S HA -0.131 4.342 4.470 0.004 0.000 0.222 740 S C 1.516 176.093 174.600 -0.037 0.000 0.985 740 S CA 0.344 58.516 58.200 -0.048 0.000 0.921 740 S CB -1.013 62.207 63.200 0.033 0.000 0.772 740 S HN 0.530 nan 8.310 nan 0.000 0.529 741 W N 1.184 122.515 121.300 0.053 0.000 2.480 741 W HA 0.093 4.755 4.660 0.004 0.000 0.257 741 W C 0.958 177.518 176.519 0.069 0.000 1.235 741 W CA -0.111 57.258 57.345 0.040 0.000 1.218 741 W CB -0.836 28.629 29.460 0.009 0.000 1.131 741 W HN 0.309 nan 8.180 nan 0.000 0.606 742 L N 1.082 122.016 121.223 -0.482 0.000 2.509 742 L HA 0.091 4.433 4.340 0.004 0.000 0.222 742 L C 0.572 177.350 176.870 -0.154 0.000 1.123 742 L CA 0.996 55.574 54.840 -0.438 0.000 0.856 742 L CB -0.139 41.526 42.059 -0.657 0.000 0.985 742 L HN -0.146 nan 8.230 nan 0.000 0.456 743 T N 0.000 114.500 114.554 -0.089 0.000 3.816 743 T HA 0.000 4.352 4.350 0.004 0.000 0.228 743 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 743 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 743 T HN 0.000 nan 8.240 nan 0.000 0.658