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_A DATA FIRST_RESID 705 DATA SEQUENCE SEELVAEAHN LCTLLENAIQ DTVREQGNSM MNLDWSWLT 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 705 S HA 0.000 nan 4.470 nan 0.000 0.327 705 S C 0.000 174.602 174.600 0.003 0.000 1.055 705 S CA 0.000 58.203 58.200 0.005 0.000 1.107 705 S CB 0.000 63.203 63.200 0.005 0.000 0.593 706 E N 1.093 121.294 120.200 0.002 0.000 2.499 706 E HA 0.367 4.715 4.350 -0.003 0.000 0.207 706 E C 0.824 177.428 176.600 0.007 0.000 1.034 706 E CA -0.415 55.987 56.400 0.004 0.000 1.098 706 E CB 0.190 29.889 29.700 -0.001 0.000 1.148 706 E HN 0.631 nan 8.360 nan 0.000 0.447 707 E N 0.787 120.992 120.200 0.008 0.000 2.072 707 E HA -0.141 4.207 4.350 -0.003 0.000 0.191 707 E C 1.671 178.280 176.600 0.016 0.000 0.985 707 E CA 1.004 57.411 56.400 0.011 0.000 0.801 707 E CB -0.103 29.602 29.700 0.009 0.000 0.750 707 E HN 0.430 nan 8.360 nan 0.000 0.452 708 L N 0.776 122.007 121.223 0.013 0.000 1.990 708 L HA -0.217 4.121 4.340 -0.003 0.000 0.213 708 L C 2.592 179.476 176.870 0.022 0.000 1.072 708 L CA 1.069 55.918 54.840 0.016 0.000 0.755 708 L CB -0.554 41.512 42.059 0.012 0.000 0.889 708 L HN 0.040 nan 8.230 nan 0.000 0.432 709 V N -0.141 119.785 119.914 0.020 0.000 2.490 709 V HA -0.281 3.837 4.120 -0.003 0.000 0.250 709 V C 2.583 178.701 176.094 0.041 0.000 1.061 709 V CA 1.772 64.087 62.300 0.024 0.000 1.064 709 V CB -0.740 31.088 31.823 0.010 0.000 0.670 709 V HN 0.503 nan 8.190 nan 0.000 0.461 710 A N -0.219 122.623 122.820 0.037 0.000 1.970 710 A HA -0.034 4.285 4.320 -0.003 0.000 0.216 710 A C 2.280 179.913 177.584 0.082 0.000 1.170 710 A CA 1.512 53.584 52.037 0.059 0.000 0.645 710 A CB -0.506 18.516 19.000 0.037 0.000 0.816 710 A HN 0.577 nan 8.150 nan 0.000 0.447 711 E N -0.177 120.054 120.200 0.051 0.000 2.150 711 E HA 0.118 4.466 4.350 -0.003 0.000 0.193 711 E C 2.130 178.754 176.600 0.040 0.000 0.985 711 E CA 1.625 58.048 56.400 0.039 0.000 0.814 711 E CB -0.922 28.792 29.700 0.024 0.000 0.752 711 E HN 0.883 nan 8.360 nan 0.000 0.466 712 A N 0.108 122.959 122.820 0.051 0.000 1.929 712 A HA -0.021 4.297 4.320 -0.003 0.000 0.216 712 A C 2.198 179.820 177.584 0.062 0.000 1.176 712 A CA 1.833 53.897 52.037 0.045 0.000 0.628 712 A CB -0.606 18.419 19.000 0.042 0.000 0.816 712 A HN 0.746 nan 8.150 nan 0.000 0.444 713 H N 0.023 119.094 119.070 0.001 0.000 2.423 713 H HA -0.074 4.483 4.556 0.001 0.000 0.297 713 H C 1.988 177.316 175.328 0.001 0.000 1.075 713 H CA 2.306 58.355 56.048 0.001 0.000 1.342 713 H CB -0.409 29.354 29.762 0.001 0.000 1.395 713 H HN 0.498 nan 8.280 nan 0.000 0.530 714 N N 0.511 119.173 118.700 -0.063 0.000 2.207 714 N HA -0.022 4.716 4.740 -0.003 0.000 0.182 714 N C 2.514 177.967 175.510 -0.095 0.000 1.020 714 N CA 1.767 54.749 53.050 -0.112 0.000 0.858 714 N CB -1.134 37.349 38.487 -0.006 0.000 0.991 714 N HN 0.425 nan 8.380 nan 0.000 0.427 715 L N -0.176 121.018 121.223 -0.049 0.000 2.012 715 L HA -0.090 4.248 4.340 -0.003 0.000 0.210 715 L C 2.987 179.824 176.870 -0.055 0.000 1.073 715 L CA 2.484 57.302 54.840 -0.037 0.000 0.748 715 L CB -1.968 40.079 42.059 -0.019 0.000 0.891 715 L HN 0.732 nan 8.230 nan 0.000 0.431 716 C N -1.066 118.192 119.300 -0.070 0.000 2.429 716 C HA -0.129 4.329 4.460 -0.003 0.000 0.277 716 C C 3.090 178.017 174.990 -0.105 0.000 1.262 716 C CA 1.751 60.725 59.018 -0.073 0.000 1.733 716 C CB -1.119 26.586 27.740 -0.059 0.000 2.010 716 C HN 0.764 nan 8.230 nan 0.000 0.483 717 T N 1.093 115.538 114.554 -0.183 0.000 2.708 717 T HA -0.162 4.187 4.350 -0.003 0.000 0.266 717 T C 1.800 176.443 174.700 -0.094 0.000 1.037 717 T CA 1.134 63.131 62.100 -0.172 0.000 1.146 717 T CB -0.381 68.331 68.868 -0.260 0.000 0.865 717 T HN 0.504 nan 8.240 nan 0.000 0.435 718 L N 0.634 121.809 121.223 -0.080 0.000 2.012 718 L HA -0.108 4.231 4.340 -0.003 0.000 0.210 718 L C 2.407 179.255 176.870 -0.037 0.000 1.073 718 L CA 1.403 56.214 54.840 -0.048 0.000 0.748 718 L CB -0.362 41.673 42.059 -0.040 0.000 0.891 718 L HN 0.241 nan 8.230 nan 0.000 0.431 719 L N 0.206 121.406 121.223 -0.039 0.000 2.017 719 L HA -0.245 4.093 4.340 -0.003 0.000 0.208 719 L C 2.371 179.226 176.870 -0.025 0.000 1.073 719 L CA 1.896 56.720 54.840 -0.027 0.000 0.745 719 L CB -0.586 41.458 42.059 -0.024 0.000 0.894 719 L HN 0.297 nan 8.230 nan 0.000 0.432 720 E N -0.531 119.650 120.200 -0.032 0.000 2.072 720 E HA -0.206 4.142 4.350 -0.003 0.000 0.191 720 E C 1.892 178.481 176.600 -0.020 0.000 0.985 720 E CA 1.461 57.846 56.400 -0.024 0.000 0.801 720 E CB -0.347 29.336 29.700 -0.029 0.000 0.750 720 E HN 0.655 nan 8.360 nan 0.000 0.452 721 N N 1.259 119.944 118.700 -0.024 0.000 2.013 721 N HA -0.198 4.541 4.740 -0.003 0.000 0.195 721 N C 1.977 177.480 175.510 -0.013 0.000 1.051 721 N CA 1.484 54.523 53.050 -0.018 0.000 0.851 721 N CB -0.268 38.206 38.487 -0.022 0.000 1.044 721 N HN 0.128 nan 8.380 nan 0.000 0.422 722 A N 1.307 124.118 122.820 -0.014 0.000 1.884 722 A HA -0.210 4.108 4.320 -0.003 0.000 0.219 722 A C 2.166 179.746 177.584 -0.007 0.000 1.197 722 A CA 1.539 53.570 52.037 -0.010 0.000 0.637 722 A CB -1.045 17.949 19.000 -0.010 0.000 0.827 722 A HN 0.295 nan 8.150 nan 0.000 0.450 723 I N -1.242 119.323 120.570 -0.008 0.000 2.493 723 I HA -0.230 3.939 4.170 -0.003 0.000 0.254 723 I C 2.686 178.802 176.117 -0.003 0.000 1.160 723 I CA 1.278 62.575 61.300 -0.005 0.000 1.445 723 I CB -0.321 37.675 38.000 -0.005 0.000 1.086 723 I HN 0.319 nan 8.210 nan 0.000 0.433 724 Q N 0.781 120.578 119.800 -0.005 0.000 2.079 724 Q HA -0.171 4.168 4.340 -0.003 0.000 0.200 724 Q C 1.668 177.668 176.000 -0.000 0.000 0.974 724 Q CA 1.517 57.319 55.803 -0.003 0.000 0.840 724 Q CB -0.193 28.542 28.738 -0.004 0.000 0.898 724 Q HN 0.449 nan 8.270 nan 0.000 0.430 725 D N -1.396 119.003 120.400 -0.001 0.000 2.234 725 D HA -0.042 4.597 4.640 -0.003 0.000 0.205 725 D C 1.469 177.771 176.300 0.002 0.000 0.962 725 D CA 0.971 54.971 54.000 0.001 0.000 0.855 725 D CB -0.071 40.729 40.800 -0.000 0.000 0.951 725 D HN 0.213 nan 8.370 nan 0.000 0.500 726 T N 0.782 115.336 114.554 0.002 0.000 2.701 726 T HA -0.071 4.277 4.350 -0.003 0.000 0.263 726 T C 2.140 176.843 174.700 0.005 0.000 1.040 726 T CA 0.709 62.811 62.100 0.003 0.000 1.147 726 T CB -0.277 68.591 68.868 0.002 0.000 0.865 726 T HN -0.016 nan 8.240 nan 0.000 0.426 727 V N 1.578 121.494 119.914 0.004 0.000 3.444 727 V HA -0.021 4.098 4.120 -0.003 0.000 0.271 727 V C 2.784 178.882 176.094 0.006 0.000 1.188 727 V CA 1.554 63.857 62.300 0.005 0.000 1.168 727 V CB -1.343 30.482 31.823 0.003 0.000 0.810 727 V HN 0.536 nan 8.190 nan 0.000 0.500 728 R N 0.383 120.887 120.500 0.006 0.000 2.048 728 R HA 0.012 4.351 4.340 -0.003 0.000 0.224 728 R C 2.401 178.707 176.300 0.010 0.000 1.163 728 R CA 1.702 57.807 56.100 0.008 0.000 0.956 728 R CB -1.403 28.901 30.300 0.006 0.000 0.849 728 R HN 0.545 nan 8.270 nan 0.000 0.435 729 E N 1.408 121.615 120.200 0.011 0.000 2.187 729 E HA -0.340 4.009 4.350 -0.003 0.000 0.199 729 E C 1.995 178.606 176.600 0.018 0.000 1.004 729 E CA 1.847 58.256 56.400 0.014 0.000 0.813 729 E CB -0.817 28.893 29.700 0.017 0.000 0.736 729 E HN 0.805 nan 8.360 nan 0.000 0.468 730 Q N 0.056 119.866 119.800 0.017 0.000 2.133 730 Q HA -0.171 4.167 4.340 -0.003 0.000 0.208 730 Q C 2.545 178.558 176.000 0.021 0.000 0.991 730 Q CA 2.364 58.178 55.803 0.019 0.000 0.867 730 Q CB -0.960 27.786 28.738 0.014 0.000 0.911 730 Q HN 0.541 nan 8.270 nan 0.000 0.417 731 G N 1.917 110.728 108.800 0.018 0.000 2.507 731 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.221 731 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.221 731 G C 0.633 175.548 174.900 0.025 0.000 1.119 731 G CA 0.946 46.058 45.100 0.019 0.000 0.751 731 G HN 0.571 nan 8.290 nan 0.000 0.574 732 N N 0.865 119.582 118.700 0.027 0.000 2.767 732 N HA 0.234 4.973 4.740 -0.003 0.000 0.238 732 N C -0.571 174.967 175.510 0.047 0.000 1.083 732 N CA -0.049 53.021 53.050 0.034 0.000 0.964 732 N CB 1.396 39.900 38.487 0.028 0.000 1.252 732 N HN 0.120 nan 8.380 nan 0.000 0.512 733 S N 1.392 117.126 115.700 0.055 0.000 2.508 733 S HA 0.288 4.757 4.470 -0.003 0.000 0.284 733 S C 1.195 175.861 174.600 0.111 0.000 1.192 733 S CA -0.673 57.569 58.200 0.071 0.000 1.070 733 S CB 0.997 64.231 63.200 0.057 0.000 1.004 733 S HN 0.421 nan 8.310 nan 0.000 0.493 734 M N 4.034 123.723 119.600 0.149 0.000 2.686 734 M HA 0.026 4.504 4.480 -0.003 0.000 0.246 734 M C 1.531 178.060 176.300 0.382 0.000 1.096 734 M CA 0.798 56.251 55.300 0.255 0.000 1.076 734 M CB -0.399 32.383 32.600 0.303 0.000 1.504 734 M HN 0.737 nan 8.290 nan 0.000 0.524 735 M N -0.241 119.491 119.600 0.219 0.000 2.374 735 M HA -0.144 4.334 4.480 -0.003 0.000 0.264 735 M C 0.970 177.410 176.300 0.235 0.000 1.067 735 M CA 0.986 56.396 55.300 0.184 0.000 1.103 735 M CB -0.439 32.196 32.600 0.058 0.000 1.402 735 M HN 0.265 nan 8.290 nan 0.000 0.444 736 N N 0.553 119.369 118.700 0.193 0.000 2.398 736 N HA 0.196 4.935 4.740 -0.003 0.000 0.188 736 N C 0.289 175.881 175.510 0.136 0.000 1.122 736 N CA 0.344 53.478 53.050 0.140 0.000 0.866 736 N CB 0.252 38.791 38.487 0.086 0.000 0.970 736 N HN 0.330 nan 8.380 nan 0.000 0.462 737 L N 0.365 121.696 121.223 0.180 0.000 2.468 737 L HA 0.151 4.489 4.340 -0.003 0.000 0.254 737 L C 0.597 177.434 176.870 -0.056 0.000 1.171 737 L CA -0.662 54.170 54.840 -0.013 0.000 0.809 737 L CB 0.407 42.346 42.059 -0.201 0.000 1.155 737 L HN -0.115 nan 8.230 nan 0.000 0.473 738 D N -0.287 120.042 120.400 -0.118 0.000 2.359 738 D HA 0.053 4.692 4.640 -0.003 0.000 0.250 738 D C -0.085 176.135 176.300 -0.133 0.000 1.264 738 D CA 0.116 54.096 54.000 -0.034 0.000 0.911 738 D CB 0.367 41.194 40.800 0.046 0.000 1.056 738 D HN 0.243 nan 8.370 nan 0.000 0.499 739 W N 2.071 123.355 121.300 -0.027 0.000 3.278 739 W HA 0.068 4.726 4.660 -0.003 0.000 0.308 739 W C 2.319 178.470 176.519 -0.614 0.000 1.253 739 W CA -0.005 57.117 57.345 -0.370 0.000 1.759 739 W CB -0.084 29.202 29.460 -0.289 0.000 1.093 739 W HN 0.455 nan 8.180 nan 0.000 0.648 740 S N 0.558 116.200 115.700 -0.097 0.000 2.440 740 S HA -0.219 4.250 4.470 -0.003 0.000 0.238 740 S C 1.490 176.063 174.600 -0.046 0.000 1.010 740 S CA 1.193 59.361 58.200 -0.053 0.000 0.972 740 S CB -1.146 62.078 63.200 0.040 0.000 0.774 740 S HN 0.575 nan 8.310 nan 0.000 0.501 741 W N 1.092 122.424 121.300 0.052 0.000 2.611 741 W HA 0.176 4.834 4.660 -0.003 0.000 0.251 741 W C 1.183 177.739 176.519 0.062 0.000 1.265 741 W CA -0.248 57.120 57.345 0.037 0.000 1.295 741 W CB -0.985 28.479 29.460 0.007 0.000 1.129 741 W HN 0.303 nan 8.180 nan 0.000 0.630 742 L N 1.509 122.484 121.223 -0.414 0.000 2.156 742 L HA -0.039 4.299 4.340 -0.003 0.000 0.208 742 L C 1.571 178.387 176.870 -0.091 0.000 1.095 742 L CA 1.622 56.286 54.840 -0.294 0.000 0.770 742 L CB -0.622 41.171 42.059 -0.444 0.000 0.914 742 L HN -0.087 nan 8.230 nan 0.000 0.439 743 T N 0.000 114.512 114.554 -0.070 0.000 3.816 743 T HA 0.000 4.348 4.350 -0.003 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 -0.039 0.000 0.612 743 T HN 0.000 nan 8.240 nan 0.000 0.658