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 2d7d_1_B DATA FIRST_RESID 622 DATA SEQUENCE KERQKVVEQM EHEMKEAAKA LDFERAAELR DLLLELKA 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 622 K HA 0.000 nan 4.320 nan 0.000 0.191 622 K C 0.000 176.600 176.600 0.001 0.000 0.988 622 K CA 0.000 56.287 56.287 0.001 0.000 0.838 622 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 623 E N 0.759 120.960 120.200 0.001 0.000 2.072 623 E HA -0.030 4.319 4.350 -0.001 0.000 0.190 623 E C 2.050 178.652 176.600 0.003 0.000 0.982 623 E CA 1.022 57.422 56.400 0.001 0.000 0.803 623 E CB -0.022 29.679 29.700 0.001 0.000 0.755 623 E HN 0.517 nan 8.360 nan 0.000 0.453 624 R N 0.578 121.080 120.500 0.003 0.000 2.097 624 R HA -0.244 4.095 4.340 -0.001 0.000 0.236 624 R C 2.687 178.990 176.300 0.006 0.000 1.135 624 R CA 2.633 58.736 56.100 0.005 0.000 0.934 624 R CB -0.428 29.875 30.300 0.005 0.000 0.846 624 R HN 0.238 nan 8.270 nan 0.000 0.431 625 Q N 1.195 120.998 119.800 0.005 0.000 2.135 625 Q HA -0.232 4.107 4.340 -0.001 0.000 0.204 625 Q C 1.971 177.975 176.000 0.007 0.000 0.981 625 Q CA 2.116 57.923 55.803 0.006 0.000 0.856 625 Q CB -0.517 28.224 28.738 0.005 0.000 0.902 625 Q HN 0.494 nan 8.270 nan 0.000 0.425 626 K N -0.547 119.855 120.400 0.004 0.000 2.044 626 K HA -0.093 4.226 4.320 -0.001 0.000 0.210 626 K C 2.152 178.756 176.600 0.006 0.000 1.049 626 K CA 1.531 57.820 56.287 0.002 0.000 0.927 626 K CB -0.292 32.207 32.500 -0.001 0.000 0.713 626 K HN 0.360 nan 8.250 nan 0.000 0.443 627 V N 0.430 120.349 119.914 0.008 0.000 2.379 627 V HA -0.196 3.924 4.120 -0.001 0.000 0.245 627 V C 2.176 178.281 176.094 0.017 0.000 1.044 627 V CA 1.292 63.599 62.300 0.012 0.000 1.036 627 V CB -0.113 31.716 31.823 0.010 0.000 0.664 627 V HN 0.094 nan 8.190 nan 0.000 0.453 628 V N 0.106 120.030 119.914 0.016 0.000 2.255 628 V HA -0.326 3.794 4.120 -0.001 0.000 0.247 628 V C 2.397 178.506 176.094 0.026 0.000 1.051 628 V CA 2.381 64.692 62.300 0.019 0.000 1.018 628 V CB -0.733 31.099 31.823 0.015 0.000 0.641 628 V HN 0.607 nan 8.190 nan 0.000 0.445 629 E N -0.458 119.756 120.200 0.024 0.000 2.110 629 E HA -0.293 4.056 4.350 -0.001 0.000 0.193 629 E C 2.253 178.882 176.600 0.048 0.000 0.988 629 E CA 1.325 57.744 56.400 0.032 0.000 0.804 629 E CB -0.149 29.563 29.700 0.020 0.000 0.745 629 E HN 0.536 nan 8.360 nan 0.000 0.458 630 Q N 0.731 120.554 119.800 0.038 0.000 2.046 630 Q HA -0.109 4.231 4.340 -0.001 0.000 0.200 630 Q C 1.975 178.025 176.000 0.084 0.000 0.975 630 Q CA 1.562 57.398 55.803 0.054 0.000 0.836 630 Q CB -0.131 28.623 28.738 0.026 0.000 0.896 630 Q HN 0.257 nan 8.270 nan 0.000 0.428 631 M N -0.116 119.518 119.600 0.055 0.000 2.144 631 M HA -0.228 4.252 4.480 -0.001 0.000 0.260 631 M C 1.909 178.240 176.300 0.051 0.000 1.067 631 M CA 1.929 57.257 55.300 0.048 0.000 1.095 631 M CB -0.285 32.334 32.600 0.032 0.000 1.365 631 M HN 0.308 nan 8.290 nan 0.000 0.406 632 E N -0.952 119.282 120.200 0.057 0.000 2.028 632 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 632 E C 1.834 178.468 176.600 0.055 0.000 0.988 632 E CA 1.468 57.898 56.400 0.050 0.000 0.799 632 E CB -0.338 29.392 29.700 0.049 0.000 0.755 632 E HN 0.532 nan 8.360 nan 0.000 0.447 633 H N 1.112 120.188 119.070 0.010 0.000 2.321 633 H HA -0.195 4.359 4.556 -0.002 0.000 0.295 633 H C 2.025 177.358 175.328 0.009 0.000 1.102 633 H CA 2.272 58.325 56.048 0.009 0.000 1.266 633 H CB 0.045 29.810 29.762 0.005 0.000 1.363 633 H HN 0.139 nan 8.280 nan 0.000 0.492 634 E N -0.636 119.577 120.200 0.021 0.000 2.150 634 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 634 E C 2.353 178.916 176.600 -0.062 0.000 0.985 634 E CA 0.962 57.348 56.400 -0.023 0.000 0.814 634 E CB -0.110 29.620 29.700 0.050 0.000 0.752 634 E HN 0.621 nan 8.360 nan 0.000 0.466 635 M N 0.731 120.312 119.600 -0.032 0.000 2.099 635 M HA -0.173 4.306 4.480 -0.001 0.000 0.262 635 M C 2.473 178.756 176.300 -0.029 0.000 1.067 635 M CA 2.447 57.739 55.300 -0.014 0.000 1.124 635 M CB -0.147 32.459 32.600 0.009 0.000 1.353 635 M HN 0.022 nan 8.290 nan 0.000 0.410 636 K N 0.042 120.405 120.400 -0.062 0.000 2.147 636 K HA -0.193 4.126 4.320 -0.001 0.000 0.205 636 K C 1.594 178.125 176.600 -0.115 0.000 1.049 636 K CA 2.018 58.264 56.287 -0.070 0.000 0.936 636 K CB -1.056 31.395 32.500 -0.081 0.000 0.722 636 K HN 0.586 nan 8.250 nan 0.000 0.446 637 E N -0.064 120.015 120.200 -0.203 0.000 2.072 637 E HA 0.130 4.479 4.350 -0.001 0.000 0.190 637 E C 2.228 178.754 176.600 -0.123 0.000 0.982 637 E CA 1.218 57.501 56.400 -0.195 0.000 0.803 637 E CB -0.263 29.273 29.700 -0.272 0.000 0.755 637 E HN 0.501 nan 8.360 nan 0.000 0.453 638 A N 0.716 123.477 122.820 -0.098 0.000 1.902 638 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 638 A C 2.385 179.880 177.584 -0.147 0.000 1.181 638 A CA 2.061 54.041 52.037 -0.096 0.000 0.623 638 A CB -0.917 18.052 19.000 -0.051 0.000 0.818 638 A HN 0.340 nan 8.150 nan 0.000 0.443 639 A N -0.086 122.694 122.820 -0.068 0.000 1.873 639 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 639 A C 2.078 179.601 177.584 -0.102 0.000 1.186 639 A CA 1.750 53.791 52.037 0.007 0.000 0.616 639 A CB -0.457 18.659 19.000 0.192 0.000 0.823 639 A HN 0.532 nan 8.150 nan 0.000 0.442 640 K N -0.163 120.198 120.400 -0.064 0.000 2.211 640 K HA -0.051 4.269 4.320 -0.001 0.000 0.204 640 K C 1.889 178.412 176.600 -0.129 0.000 1.047 640 K CA 1.024 57.269 56.287 -0.070 0.000 0.935 640 K CB -0.276 32.193 32.500 -0.052 0.000 0.728 640 K HN 0.445 nan 8.250 nan 0.000 0.452 641 A N 0.787 123.502 122.820 -0.174 0.000 2.206 641 A HA 0.056 4.375 4.320 -0.001 0.000 0.211 641 A C 0.989 178.394 177.584 -0.298 0.000 1.158 641 A CA 0.420 52.345 52.037 -0.185 0.000 0.761 641 A CB -0.389 18.522 19.000 -0.147 0.000 0.801 641 A HN 0.395 nan 8.150 nan 0.000 0.473 642 L N -1.529 119.370 121.223 -0.540 0.000 4.560 642 L HA -0.192 4.147 4.340 -0.001 0.000 0.415 642 L C -0.041 176.241 176.870 -0.980 0.000 1.123 642 L CA 0.580 54.791 54.840 -1.050 0.000 0.991 642 L CB -1.789 39.969 42.059 -0.502 0.000 2.127 642 L HN 0.413 nan 8.230 nan 0.000 0.765 643 D N 0.378 120.423 120.400 -0.592 0.000 2.619 643 D HA 0.222 4.862 4.640 -0.001 0.000 0.224 643 D C 0.966 177.141 176.300 -0.208 0.000 1.133 643 D CA -0.101 53.718 54.000 -0.301 0.000 1.017 643 D CB -0.247 40.453 40.800 -0.166 0.000 1.077 643 D HN 0.282 nan 8.370 nan 0.000 0.503 644 F N 0.596 120.539 119.950 -0.012 0.000 2.407 644 F HA -0.075 4.453 4.527 0.001 0.000 0.299 644 F C 2.245 178.039 175.800 -0.009 0.000 1.097 644 F CA 0.088 58.081 58.000 -0.012 0.000 1.422 644 F CB 0.285 39.279 39.000 -0.010 0.000 1.067 644 F HN 0.187 nan 8.300 nan 0.000 0.539 645 E N 0.676 120.957 120.200 0.135 0.000 2.031 645 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 645 E C 2.138 178.768 176.600 0.050 0.000 0.994 645 E CA 0.732 57.178 56.400 0.077 0.000 0.800 645 E CB -0.727 29.000 29.700 0.046 0.000 0.752 645 E HN 0.292 nan 8.360 nan 0.000 0.447 646 R N 0.919 121.435 120.500 0.026 0.000 2.083 646 R HA -0.044 4.295 4.340 -0.001 0.000 0.237 646 R C 2.341 178.658 176.300 0.029 0.000 1.137 646 R CA 1.510 57.619 56.100 0.015 0.000 0.951 646 R CB -0.654 29.641 30.300 -0.008 0.000 0.851 646 R HN 0.248 nan 8.270 nan 0.000 0.434 647 A N 0.618 123.467 122.820 0.048 0.000 1.917 647 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 647 A C 2.360 179.981 177.584 0.062 0.000 1.182 647 A CA 2.188 54.265 52.037 0.066 0.000 0.633 647 A CB -0.670 18.409 19.000 0.131 0.000 0.819 647 A HN 0.484 nan 8.150 nan 0.000 0.448 648 A N -0.443 122.419 122.820 0.070 0.000 1.898 648 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 648 A C 2.048 179.651 177.584 0.031 0.000 1.181 648 A CA 1.743 53.807 52.037 0.046 0.000 0.620 648 A CB -0.556 18.472 19.000 0.047 0.000 0.819 648 A HN 0.718 nan 8.150 nan 0.000 0.442 649 E N 0.133 120.351 120.200 0.030 0.000 2.058 649 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 649 E C 1.911 178.522 176.600 0.019 0.000 0.997 649 E CA 1.401 57.814 56.400 0.021 0.000 0.801 649 E CB -0.278 29.433 29.700 0.018 0.000 0.746 649 E HN 0.610 nan 8.360 nan 0.000 0.450 650 L N 0.555 121.791 121.223 0.021 0.000 2.083 650 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 650 L C 3.044 179.926 176.870 0.019 0.000 1.083 650 L CA 1.438 56.289 54.840 0.019 0.000 0.752 650 L CB -0.575 41.496 42.059 0.019 0.000 0.899 650 L HN 0.232 nan 8.230 nan 0.000 0.433 651 R N 0.339 120.852 120.500 0.021 0.000 2.081 651 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 651 R C 1.656 177.964 176.300 0.014 0.000 1.131 651 R CA 1.965 58.076 56.100 0.018 0.000 0.960 651 R CB -0.141 30.170 30.300 0.018 0.000 0.856 651 R HN 0.300 nan 8.270 nan 0.000 0.436 652 D N 0.837 121.245 120.400 0.013 0.000 2.123 652 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 652 D C 2.097 178.403 176.300 0.010 0.000 0.976 652 D CA 1.059 55.065 54.000 0.010 0.000 0.831 652 D CB -0.232 40.574 40.800 0.010 0.000 0.974 652 D HN 0.239 nan 8.370 nan 0.000 0.469 653 L N 0.280 121.510 121.223 0.011 0.000 2.013 653 L HA -0.181 4.159 4.340 -0.001 0.000 0.212 653 L C 2.576 179.453 176.870 0.011 0.000 1.073 653 L CA 0.829 55.675 54.840 0.011 0.000 0.753 653 L CB -0.502 41.564 42.059 0.012 0.000 0.890 653 L HN 0.058 nan 8.230 nan 0.000 0.432 654 L N -0.509 120.721 121.223 0.012 0.000 2.042 654 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 654 L C 2.539 179.415 176.870 0.010 0.000 1.076 654 L CA 1.278 56.126 54.840 0.012 0.000 0.749 654 L CB -0.327 41.740 42.059 0.015 0.000 0.893 654 L HN 0.281 nan 8.230 nan 0.000 0.432 655 L N -1.031 120.198 121.223 0.009 0.000 2.093 655 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 655 L C 2.646 179.520 176.870 0.006 0.000 1.085 655 L CA 0.818 55.662 54.840 0.007 0.000 0.755 655 L CB -0.516 41.547 42.059 0.006 0.000 0.904 655 L HN 0.245 nan 8.230 nan 0.000 0.435 656 E N 0.362 120.565 120.200 0.006 0.000 2.106 656 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 656 E C 2.324 178.927 176.600 0.006 0.000 0.984 656 E CA 1.141 57.544 56.400 0.006 0.000 0.806 656 E CB -0.189 29.514 29.700 0.006 0.000 0.750 656 E HN 0.497 nan 8.360 nan 0.000 0.458 657 L N 0.514 121.741 121.223 0.007 0.000 2.156 657 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 657 L C 2.330 179.204 176.870 0.006 0.000 1.095 657 L CA 0.882 55.726 54.840 0.007 0.000 0.770 657 L CB -0.218 41.846 42.059 0.008 0.000 0.914 657 L HN -0.003 nan 8.230 nan 0.000 0.439 658 K N 0.531 120.935 120.400 0.007 0.000 2.148 658 K HA 0.020 4.339 4.320 -0.001 0.000 0.204 658 K C 1.206 177.809 176.600 0.005 0.000 1.050 658 K CA 0.667 56.958 56.287 0.006 0.000 0.942 658 K CB -0.111 32.392 32.500 0.006 0.000 0.724 658 K HN 0.256 nan 8.250 nan 0.000 0.446 659 A N 0.000 122.823 122.820 0.004 0.000 0.000 659 A HA 0.000 4.319 4.320 -0.001 0.000 0.000 659 A CA 0.000 52.039 52.037 0.004 0.000 0.000 659 A CB 0.000 19.002 19.000 0.003 0.000 0.000 659 A HN 0.000 nan 8.150 nan 0.000 0.000