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 3hfe_1_B DATA FIRST_RESID 586 DATA SEQUENCE NTIGARLNRV EDKVTQLDQR LALITD 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 586 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 586 N C 0.000 175.510 175.510 -0.000 0.000 1.280 586 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 586 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 587 T N -2.109 112.445 114.554 -0.000 0.000 2.788 587 T HA 0.324 4.674 4.350 -0.000 0.000 0.287 587 T C 1.175 175.875 174.700 -0.000 0.000 1.007 587 T CA -0.620 61.480 62.100 -0.000 0.000 1.005 587 T CB 0.576 69.444 68.868 -0.000 0.000 1.012 587 T HN 0.618 8.858 8.240 -0.000 0.000 0.530 588 I N 0.908 121.478 120.570 -0.000 0.000 2.286 588 I HA 0.031 4.201 4.170 -0.000 0.000 0.248 588 I C 2.365 178.482 176.117 -0.000 0.000 1.115 588 I CA 1.860 63.160 61.300 -0.000 0.000 1.392 588 I CB -0.851 37.149 38.000 -0.000 0.000 1.065 588 I HN 0.900 9.110 8.210 -0.000 0.000 0.418 589 G N 0.094 108.894 108.800 -0.000 0.000 2.418 589 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 589 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 589 G C 1.742 176.642 174.900 -0.000 0.000 1.158 589 G CA 0.685 45.785 45.100 -0.000 0.000 0.771 589 G HN 0.558 8.848 8.290 -0.000 0.000 0.545 590 A N 0.716 123.536 122.820 -0.000 0.000 1.933 590 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 590 A C 2.435 180.019 177.584 -0.000 0.000 1.175 590 A CA 1.646 53.683 52.037 -0.000 0.000 0.628 590 A CB -0.377 18.623 19.000 -0.000 0.000 0.814 590 A HN 0.357 8.507 8.150 -0.000 0.000 0.444 591 R N -1.284 119.216 120.500 -0.000 0.000 2.096 591 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 591 R C 2.097 178.397 176.300 -0.000 0.000 1.127 591 R CA 1.383 57.483 56.100 -0.000 0.000 0.968 591 R CB -0.457 29.843 30.300 -0.000 0.000 0.861 591 R HN 0.493 8.763 8.270 -0.000 0.000 0.440 592 L N 1.434 122.657 121.223 -0.000 0.000 2.056 592 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 592 L C 1.402 178.272 176.870 -0.000 0.000 1.078 592 L CA 1.769 56.609 54.840 -0.000 0.000 0.749 592 L CB -0.565 41.494 42.059 -0.000 0.000 0.901 592 L HN 0.081 8.311 8.230 -0.000 0.000 0.433 593 N N 0.082 118.782 118.700 -0.000 0.000 2.094 593 N HA -0.256 4.484 4.740 -0.000 0.000 0.191 593 N C 2.008 177.518 175.510 -0.000 0.000 1.023 593 N CA 1.713 54.763 53.050 -0.000 0.000 0.857 593 N CB -0.461 38.026 38.487 -0.000 0.000 1.013 593 N HN 0.424 8.804 8.380 -0.000 0.000 0.426 594 R N 0.778 121.278 120.500 -0.000 0.000 2.066 594 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 594 R C 2.129 178.429 176.300 -0.000 0.000 1.131 594 R CA 0.938 57.038 56.100 -0.000 0.000 0.955 594 R CB -0.471 29.829 30.300 -0.000 0.000 0.851 594 R HN 0.069 8.339 8.270 -0.000 0.000 0.432 595 V N 1.272 121.186 119.914 -0.000 0.000 2.343 595 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 595 V C 1.676 177.770 176.094 -0.000 0.000 1.051 595 V CA 2.032 64.332 62.300 -0.000 0.000 1.036 595 V CB -0.251 31.572 31.823 -0.000 0.000 0.654 595 V HN 0.444 8.634 8.190 -0.000 0.000 0.451 596 E N -0.351 119.849 120.200 -0.000 0.000 2.070 596 E HA -0.288 4.062 4.350 -0.000 0.000 0.197 596 E C 1.930 178.530 176.600 -0.000 0.000 1.004 596 E CA 1.839 58.239 56.400 -0.000 0.000 0.805 596 E CB -0.239 29.461 29.700 -0.000 0.000 0.744 596 E HN 0.651 9.011 8.360 -0.000 0.000 0.451 597 D N 0.356 120.756 120.400 -0.000 0.000 2.123 597 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 597 D C 1.739 178.039 176.300 -0.000 0.000 0.992 597 D CA 1.151 55.151 54.000 -0.000 0.000 0.833 597 D CB -0.079 40.721 40.800 -0.000 0.000 0.954 597 D HN 0.083 8.453 8.370 -0.000 0.000 0.455 598 K N 0.064 120.464 120.400 -0.000 0.000 2.097 598 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 598 K C 2.116 178.716 176.600 -0.000 0.000 1.050 598 K CA 0.423 56.710 56.287 -0.000 0.000 0.938 598 K CB 0.026 32.526 32.500 -0.000 0.000 0.718 598 K HN -0.006 8.244 8.250 -0.000 0.000 0.442 599 V N 1.136 121.050 119.914 -0.000 0.000 2.358 599 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 599 V C 2.118 178.212 176.094 -0.000 0.000 1.047 599 V CA 2.008 64.308 62.300 -0.000 0.000 1.035 599 V CB -0.579 31.244 31.823 -0.000 0.000 0.658 599 V HN 0.385 8.575 8.190 -0.000 0.000 0.452 600 T N -0.527 114.027 114.554 -0.000 0.000 2.635 600 T HA -0.340 4.010 4.350 -0.000 0.000 0.267 600 T C 1.926 176.626 174.700 -0.000 0.000 1.040 600 T CA 2.226 64.326 62.100 -0.000 0.000 1.156 600 T CB -0.276 68.592 68.868 -0.000 0.000 0.863 600 T HN 0.585 8.825 8.240 -0.000 0.000 0.430 601 Q N 0.128 119.928 119.800 -0.000 0.000 2.096 601 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 601 Q C 2.297 178.297 176.000 -0.000 0.000 0.982 601 Q CA 1.277 57.080 55.803 -0.000 0.000 0.850 601 Q CB -0.276 28.462 28.738 -0.000 0.000 0.901 601 Q HN 0.490 8.760 8.270 -0.000 0.000 0.422 602 L N 0.524 121.747 121.223 -0.000 0.000 2.056 602 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 602 L C 2.266 179.136 176.870 -0.000 0.000 1.078 602 L CA 1.295 56.135 54.840 -0.000 0.000 0.749 602 L CB -0.383 41.676 42.059 -0.000 0.000 0.901 602 L HN 0.353 8.583 8.230 -0.000 0.000 0.433 603 D N -0.431 119.969 120.400 -0.000 0.000 2.104 603 D HA -0.277 4.363 4.640 -0.000 0.000 0.194 603 D C 2.147 178.447 176.300 -0.000 0.000 0.994 603 D CA 1.366 55.366 54.000 -0.000 0.000 0.830 603 D CB -0.002 40.798 40.800 -0.000 0.000 0.959 603 D HN 0.150 8.520 8.370 -0.000 0.000 0.452 604 Q N 0.167 119.967 119.800 -0.000 0.000 2.119 604 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 604 Q C 2.313 178.313 176.000 -0.000 0.000 0.972 604 Q CA 1.111 56.914 55.803 -0.000 0.000 0.847 604 Q CB -0.032 28.706 28.738 -0.000 0.000 0.903 604 Q HN 0.357 8.627 8.270 -0.000 0.000 0.433 605 R N -0.268 120.232 120.500 -0.000 0.000 2.075 605 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 605 R C 2.537 178.837 176.300 -0.000 0.000 1.126 605 R CA 1.065 57.165 56.100 -0.000 0.000 0.963 605 R CB -0.205 30.095 30.300 -0.000 0.000 0.858 605 R HN 0.252 8.522 8.270 -0.000 0.000 0.435 606 L N 0.052 121.275 121.223 -0.000 0.000 2.156 606 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 606 L C 2.554 179.424 176.870 -0.000 0.000 1.095 606 L CA 0.793 55.633 54.840 -0.000 0.000 0.770 606 L CB -0.439 41.620 42.059 -0.000 0.000 0.914 606 L HN 0.217 8.447 8.230 -0.000 0.000 0.439 607 A N 0.072 122.892 122.820 -0.000 0.000 2.070 607 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 607 A C 2.197 179.781 177.584 -0.000 0.000 1.159 607 A CA 1.161 53.198 52.037 -0.000 0.000 0.656 607 A CB -0.536 18.464 19.000 -0.000 0.000 0.800 607 A HN 0.397 8.547 8.150 -0.000 0.000 0.453 608 L N -0.967 120.256 121.223 -0.000 0.000 2.291 608 L HA -0.049 4.291 4.340 -0.000 0.000 0.214 608 L C 2.161 179.031 176.870 -0.000 0.000 1.120 608 L CA 0.707 55.547 54.840 -0.000 0.000 0.799 608 L CB -0.329 41.730 42.059 -0.000 0.000 0.925 608 L HN 0.394 8.624 8.230 -0.000 0.000 0.446 609 I N -1.808 118.762 120.570 -0.000 0.000 2.556 609 I HA -0.008 4.162 4.170 -0.000 0.000 0.251 609 I C 1.112 177.229 176.117 -0.000 0.000 1.105 609 I CA 0.653 61.953 61.300 -0.000 0.000 1.436 609 I CB 0.352 38.352 38.000 -0.000 0.000 1.139 609 I HN 0.109 8.319 8.210 -0.000 0.000 0.438 610 T N -0.358 114.196 114.554 -0.000 0.000 2.894 610 T HA 0.238 4.588 4.350 -0.000 0.000 0.309 610 T C -1.068 173.632 174.700 -0.000 0.000 1.208 610 T CA -0.837 61.264 62.100 -0.000 0.000 1.016 610 T CB 1.432 70.300 68.868 -0.000 0.000 1.192 610 T HN -0.085 8.155 8.240 -0.000 0.000 0.491 611 D N 0.000 120.400 120.400 -0.000 0.000 6.856 611 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 611 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 611 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 611 D HN 0.000 8.370 8.370 -0.000 0.000 0.683