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 3bj4_1_A DATA FIRST_RESID 585 DATA SEQUENCE SNTIGARLNR VEDKVTQLDQ RLALITDMLH QLLSLHG 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 585 S HA 0.000 nan 4.470 nan 0.000 0.327 585 S C 0.000 174.600 174.600 0.000 0.000 1.055 585 S CA 0.000 58.200 58.200 0.000 0.000 1.107 585 S CB 0.000 63.200 63.200 0.000 0.000 0.593 586 N N 3.042 121.742 118.700 0.000 0.000 2.270 586 N HA 0.137 4.867 4.740 -0.017 0.000 0.198 586 N C 0.285 175.795 175.510 0.000 0.000 1.117 586 N CA 0.515 53.565 53.050 0.000 0.000 0.845 586 N CB 0.491 38.979 38.487 0.000 0.000 0.980 586 N HN 0.713 nan 8.380 nan 0.000 0.486 587 T N -1.677 112.877 114.554 0.000 0.000 2.860 587 T HA 0.123 4.463 4.350 -0.017 0.000 0.299 587 T C 1.892 176.592 174.700 0.000 0.000 1.045 587 T CA -0.557 61.543 62.100 0.000 0.000 1.071 587 T CB 0.887 69.755 68.868 0.000 0.000 0.985 587 T HN -0.168 nan 8.240 nan 0.000 0.537 588 I N 1.967 122.537 120.570 0.000 0.000 2.208 588 I HA -0.088 4.072 4.170 -0.017 0.000 0.245 588 I C 2.795 178.912 176.117 0.000 0.000 1.097 588 I CA 1.940 63.240 61.300 0.000 0.000 1.363 588 I CB -2.204 35.796 38.000 0.000 0.000 1.051 588 I HN 0.962 nan 8.210 nan 0.000 0.413 589 G N 0.562 109.362 108.800 0.000 0.000 2.418 589 G HA2 -0.170 3.780 3.960 -0.017 0.000 0.217 589 G HA3 -0.170 3.780 3.960 -0.017 0.000 0.217 589 G C 1.866 176.766 174.900 0.000 0.000 1.158 589 G CA 1.024 46.124 45.100 0.000 0.000 0.771 589 G HN 0.507 nan 8.290 nan 0.000 0.545 590 A N 0.697 123.518 122.820 0.000 0.000 1.898 590 A HA 0.062 4.372 4.320 -0.017 0.000 0.216 590 A C 2.446 180.031 177.584 0.000 0.000 1.181 590 A CA 1.493 53.530 52.037 0.000 0.000 0.620 590 A CB -0.336 18.664 19.000 0.000 0.000 0.819 590 A HN 0.345 nan 8.150 nan 0.000 0.442 591 R N -0.575 119.926 120.500 0.000 0.000 2.073 591 R HA -0.022 4.308 4.340 -0.017 0.000 0.234 591 R C 2.071 178.371 176.300 0.000 0.000 1.134 591 R CA 1.468 57.569 56.100 0.000 0.000 0.952 591 R CB -0.547 29.754 30.300 0.000 0.000 0.850 591 R HN 0.476 nan 8.270 nan 0.000 0.433 592 L N 0.925 122.148 121.223 0.000 0.000 2.083 592 L HA -0.198 4.132 4.340 -0.017 0.000 0.209 592 L C 1.846 178.716 176.870 0.001 0.000 1.083 592 L CA 1.045 55.885 54.840 0.000 0.000 0.752 592 L CB -0.444 41.615 42.059 0.000 0.000 0.899 592 L HN 0.206 nan 8.230 nan 0.000 0.433 593 N N 0.034 118.734 118.700 0.001 0.000 2.166 593 N HA -0.145 4.585 4.740 -0.017 0.000 0.186 593 N C 1.874 177.384 175.510 0.001 0.000 1.019 593 N CA 1.111 54.162 53.050 0.001 0.000 0.856 593 N CB -0.173 38.314 38.487 0.001 0.000 0.993 593 N HN 0.254 nan 8.380 nan 0.000 0.426 594 R N 0.106 120.606 120.500 0.001 0.000 2.075 594 R HA 0.016 4.346 4.340 -0.017 0.000 0.232 594 R C 2.003 178.304 176.300 0.001 0.000 1.126 594 R CA 0.782 56.883 56.100 0.001 0.000 0.963 594 R CB -0.452 29.848 30.300 0.001 0.000 0.858 594 R HN 0.073 nan 8.270 nan 0.000 0.435 595 V N 1.134 121.048 119.914 0.001 0.000 2.307 595 V HA -0.232 3.878 4.120 -0.017 0.000 0.245 595 V C 2.295 178.390 176.094 0.001 0.000 1.045 595 V CA 1.784 64.084 62.300 0.001 0.000 1.024 595 V CB -0.435 31.388 31.823 0.000 0.000 0.651 595 V HN 0.375 nan 8.190 nan 0.000 0.449 596 E N -0.119 120.081 120.200 0.001 0.000 2.077 596 E HA -0.258 4.081 4.350 -0.017 0.000 0.193 596 E C 1.910 178.511 176.600 0.001 0.000 0.989 596 E CA 1.536 57.936 56.400 0.001 0.000 0.800 596 E CB -0.052 29.649 29.700 0.001 0.000 0.746 596 E HN 0.595 nan 8.360 nan 0.000 0.452 597 D N 0.565 120.965 120.400 0.001 0.000 2.092 597 D HA -0.167 4.463 4.640 -0.017 0.000 0.193 597 D C 1.853 178.154 176.300 0.001 0.000 0.994 597 D CA 1.229 55.230 54.000 0.001 0.000 0.828 597 D CB -0.135 40.666 40.800 0.001 0.000 0.963 597 D HN 0.143 nan 8.370 nan 0.000 0.450 598 K N 0.245 120.646 120.400 0.001 0.000 2.057 598 K HA -0.079 4.231 4.320 -0.017 0.000 0.207 598 K C 2.187 178.788 176.600 0.001 0.000 1.049 598 K CA 0.627 56.914 56.287 0.001 0.000 0.931 598 K CB -0.152 32.348 32.500 0.001 0.000 0.714 598 K HN -0.001 nan 8.250 nan 0.000 0.440 599 V N 1.296 121.211 119.914 0.001 0.000 2.343 599 V HA -0.244 3.866 4.120 -0.017 0.000 0.247 599 V C 2.101 178.196 176.094 0.002 0.000 1.051 599 V CA 2.072 64.373 62.300 0.001 0.000 1.036 599 V CB -0.637 31.186 31.823 0.001 0.000 0.654 599 V HN 0.410 nan 8.190 nan 0.000 0.451 600 T N -0.489 114.066 114.554 0.002 0.000 2.720 600 T HA -0.277 4.063 4.350 -0.017 0.000 0.268 600 T C 1.912 176.614 174.700 0.003 0.000 1.037 600 T CA 1.703 63.805 62.100 0.003 0.000 1.144 600 T CB -0.272 68.598 68.868 0.003 0.000 0.864 600 T HN 0.555 nan 8.240 nan 0.000 0.444 601 Q N 0.344 120.145 119.800 0.003 0.000 2.124 601 Q HA 0.012 4.342 4.340 -0.017 0.000 0.202 601 Q C 2.441 178.443 176.000 0.003 0.000 0.977 601 Q CA 0.992 56.797 55.803 0.003 0.000 0.850 601 Q CB -0.415 28.324 28.738 0.002 0.000 0.901 601 Q HN 0.492 nan 8.270 nan 0.000 0.429 602 L N 0.394 121.618 121.223 0.002 0.000 2.079 602 L HA -0.232 4.097 4.340 -0.017 0.000 0.210 602 L C 1.965 178.836 176.870 0.002 0.000 1.081 602 L CA 1.398 56.239 54.840 0.002 0.000 0.752 602 L CB -0.444 41.616 42.059 0.001 0.000 0.896 602 L HN 0.264 nan 8.230 nan 0.000 0.433 603 D N -0.574 119.828 120.400 0.003 0.000 2.144 603 D HA -0.193 4.436 4.640 -0.017 0.000 0.200 603 D C 2.291 178.595 176.300 0.006 0.000 0.978 603 D CA 1.015 55.018 54.000 0.005 0.000 0.833 603 D CB 0.181 40.984 40.800 0.005 0.000 0.961 603 D HN 0.287 nan 8.370 nan 0.000 0.470 604 Q N -0.219 119.584 119.800 0.006 0.000 2.050 604 Q HA -0.145 4.185 4.340 -0.017 0.000 0.202 604 Q C 2.371 178.376 176.000 0.008 0.000 0.980 604 Q CA 1.121 56.928 55.803 0.007 0.000 0.840 604 Q CB -0.039 28.703 28.738 0.006 0.000 0.898 604 Q HN 0.251 nan 8.270 nan 0.000 0.424 605 R N 0.074 120.578 120.500 0.005 0.000 2.096 605 R HA -0.183 4.147 4.340 -0.017 0.000 0.240 605 R C 2.212 178.514 176.300 0.004 0.000 1.139 605 R CA 1.194 57.297 56.100 0.005 0.000 0.952 605 R CB -0.460 29.841 30.300 0.002 0.000 0.854 605 R HN 0.158 nan 8.270 nan 0.000 0.436 606 L N 0.515 121.740 121.223 0.003 0.000 2.042 606 L HA -0.180 4.150 4.340 -0.017 0.000 0.210 606 L C 2.463 179.337 176.870 0.007 0.000 1.076 606 L CA 1.960 56.801 54.840 0.002 0.000 0.749 606 L CB -0.985 41.075 42.059 0.001 0.000 0.893 606 L HN 0.210 nan 8.230 nan 0.000 0.432 607 A N -1.183 121.645 122.820 0.014 0.000 1.930 607 A HA -0.185 4.125 4.320 -0.017 0.000 0.217 607 A C 2.248 179.848 177.584 0.028 0.000 1.175 607 A CA 1.687 53.739 52.037 0.024 0.000 0.627 607 A CB -0.732 18.282 19.000 0.023 0.000 0.815 607 A HN 0.364 nan 8.150 nan 0.000 0.443 608 L N -0.152 121.083 121.223 0.020 0.000 2.056 608 L HA -0.038 4.292 4.340 -0.017 0.000 0.207 608 L C 2.176 179.057 176.870 0.017 0.000 1.078 608 L CA 1.639 56.491 54.840 0.020 0.000 0.749 608 L CB -0.445 41.622 42.059 0.014 0.000 0.901 608 L HN 0.400 nan 8.230 nan 0.000 0.433 609 I N -0.698 119.876 120.570 0.007 0.000 2.208 609 I HA -0.330 3.830 4.170 -0.017 0.000 0.245 609 I C 2.206 178.314 176.117 -0.015 0.000 1.097 609 I CA 1.822 63.120 61.300 -0.004 0.000 1.363 609 I CB -0.641 37.353 38.000 -0.010 0.000 1.051 609 I HN 0.302 nan 8.210 nan 0.000 0.413 610 T N -0.098 114.450 114.554 -0.011 0.000 2.746 610 T HA -0.185 4.155 4.350 -0.017 0.000 0.267 610 T C 1.483 176.194 174.700 0.018 0.000 1.039 610 T CA 1.613 63.691 62.100 -0.037 0.000 1.142 610 T CB -0.315 68.556 68.868 0.005 0.000 0.866 610 T HN 0.295 nan 8.240 nan 0.000 0.444 611 D N 0.790 121.244 120.400 0.090 0.000 2.178 611 D HA 0.019 4.649 4.640 -0.017 0.000 0.201 611 D C 2.019 178.376 176.300 0.094 0.000 0.980 611 D CA 0.890 54.971 54.000 0.135 0.000 0.842 611 D CB -0.266 40.585 40.800 0.085 0.000 0.948 611 D HN 0.388 nan 8.370 nan 0.000 0.472 612 M N -0.403 119.224 119.600 0.045 0.000 2.156 612 M HA -0.051 4.419 4.480 -0.017 0.000 0.264 612 M C 2.108 178.422 176.300 0.024 0.000 1.067 612 M CA 0.872 56.192 55.300 0.033 0.000 1.131 612 M CB -0.072 32.539 32.600 0.018 0.000 1.368 612 M HN -0.012 nan 8.290 nan 0.000 0.416 613 L N -1.122 120.089 121.223 -0.021 0.000 2.093 613 L HA -0.205 4.125 4.340 -0.017 0.000 0.208 613 L C 2.270 179.105 176.870 -0.058 0.000 1.085 613 L CA 1.357 56.158 54.840 -0.065 0.000 0.755 613 L CB -0.700 41.282 42.059 -0.129 0.000 0.904 613 L HN 0.332 nan 8.230 nan 0.000 0.435 614 H N -0.834 118.245 119.070 0.014 0.000 2.353 614 H HA -0.194 4.361 4.556 -0.002 0.000 0.300 614 H C 2.407 177.751 175.328 0.027 0.000 1.090 614 H CA 1.517 57.575 56.048 0.017 0.000 1.327 614 H CB 0.120 29.889 29.762 0.012 0.000 1.383 614 H HN 0.357 nan 8.280 nan 0.000 0.508 615 Q N 0.232 120.123 119.800 0.151 0.000 2.061 615 Q HA -0.167 4.163 4.340 -0.017 0.000 0.204 615 Q C 2.372 178.432 176.000 0.100 0.000 0.984 615 Q CA 1.357 57.219 55.803 0.098 0.000 0.846 615 Q CB -0.096 28.684 28.738 0.069 0.000 0.902 615 Q HN 0.471 nan 8.270 nan 0.000 0.421 616 L N 0.195 121.479 121.223 0.100 0.000 2.046 616 L HA -0.206 4.124 4.340 -0.017 0.000 0.208 616 L C 2.273 179.277 176.870 0.224 0.000 1.077 616 L CA 0.868 55.799 54.840 0.153 0.000 0.747 616 L CB -0.235 41.883 42.059 0.098 0.000 0.896 616 L HN 0.260 nan 8.230 nan 0.000 0.432 617 L N -0.870 120.423 121.223 0.117 0.000 2.056 617 L HA -0.196 4.134 4.340 -0.017 0.000 0.207 617 L C 2.856 179.810 176.870 0.140 0.000 1.078 617 L CA 1.579 56.478 54.840 0.097 0.000 0.749 617 L CB -0.495 41.596 42.059 0.054 0.000 0.901 617 L HN 0.391 nan 8.230 nan 0.000 0.433 618 S N 0.086 115.860 115.700 0.124 0.000 2.387 618 S HA -0.198 4.262 4.470 -0.017 0.000 0.226 618 S C 2.015 176.660 174.600 0.075 0.000 1.026 618 S CA 0.873 59.128 58.200 0.091 0.000 0.972 618 S CB -0.708 62.535 63.200 0.073 0.000 0.814 618 S HN 0.460 nan 8.310 nan 0.000 0.477 619 L N 0.504 121.773 121.223 0.076 0.000 2.187 619 L HA -0.109 4.221 4.340 -0.017 0.000 0.213 619 L C 2.132 178.955 176.870 -0.078 0.000 1.100 619 L CA 1.835 56.674 54.840 -0.001 0.000 0.765 619 L CB -0.382 41.669 42.059 -0.013 0.000 0.904 619 L HN 0.338 nan 8.230 nan 0.000 0.437 620 H N 0.006 119.084 119.070 0.012 0.000 2.465 620 H HA 0.220 4.767 4.556 -0.015 0.000 0.289 620 H C 1.556 176.889 175.328 0.009 0.000 1.022 620 H CA 0.454 56.508 56.048 0.009 0.000 1.340 620 H CB -0.543 29.224 29.762 0.008 0.000 1.437 620 H HN 0.480 nan 8.280 nan 0.000 0.539 621 G N 0.000 108.871 108.800 0.118 0.000 5.446 621 G HA2 0.000 3.950 3.960 -0.017 0.000 0.244 621 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 621 G CA 0.000 45.141 45.100 0.069 0.000 0.502 621 G HN 0.000 nan 8.290 nan 0.000 0.925