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 3hfc_1_C DATA FIRST_RESID 586 DATA SEQUENCE NTIGARLNRV EDKVTQXDQR XALIT 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 -0.678 113.876 114.554 -0.000 0.000 2.904 587 T HA 0.369 4.719 4.350 -0.000 0.000 0.290 587 T C 1.653 176.353 174.700 -0.000 0.000 1.018 587 T CA -0.332 61.768 62.100 -0.000 0.000 1.075 587 T CB 0.530 69.398 68.868 -0.000 0.000 0.986 587 T HN 0.370 8.610 8.240 -0.000 0.000 0.523 588 I N 2.373 122.943 120.570 -0.000 0.000 2.286 588 I HA 0.050 4.220 4.170 -0.000 0.000 0.248 588 I C 2.671 178.788 176.117 -0.000 0.000 1.115 588 I CA 1.876 63.176 61.300 -0.000 0.000 1.392 588 I CB -0.873 37.127 38.000 -0.000 0.000 1.065 588 I HN 0.988 9.198 8.210 -0.000 0.000 0.418 589 G N -0.158 108.642 108.800 -0.000 0.000 2.421 589 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 589 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 589 G C 1.836 176.736 174.900 -0.000 0.000 1.171 589 G CA 0.822 45.922 45.100 -0.000 0.000 0.775 589 G HN 0.504 8.794 8.290 -0.000 0.000 0.543 590 A N 0.759 123.579 122.820 -0.000 0.000 1.877 590 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 590 A C 2.466 180.050 177.584 -0.000 0.000 1.186 590 A CA 1.631 53.669 52.037 -0.000 0.000 0.620 590 A CB -0.383 18.617 19.000 -0.000 0.000 0.822 590 A HN 0.343 8.493 8.150 -0.000 0.000 0.443 591 R N -1.215 119.285 120.500 -0.000 0.000 2.073 591 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 591 R C 2.154 178.454 176.300 -0.000 0.000 1.134 591 R CA 1.391 57.491 56.100 -0.000 0.000 0.952 591 R CB -0.735 29.565 30.300 -0.000 0.000 0.850 591 R HN 0.476 8.746 8.270 -0.000 0.000 0.433 592 L N 2.040 123.263 121.223 -0.000 0.000 2.013 592 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 592 L C 1.992 178.862 176.870 -0.000 0.000 1.073 592 L CA 2.066 56.906 54.840 -0.000 0.000 0.753 592 L CB -0.807 41.252 42.059 -0.000 0.000 0.890 592 L HN 0.136 8.366 8.230 -0.000 0.000 0.432 593 N N -0.200 118.500 118.700 -0.000 0.000 2.104 593 N HA -0.283 4.457 4.740 -0.000 0.000 0.190 593 N C 2.154 177.664 175.510 -0.000 0.000 1.024 593 N CA 1.872 54.922 53.050 -0.000 0.000 0.853 593 N CB -0.347 38.139 38.487 -0.000 0.000 1.008 593 N HN 0.398 8.778 8.380 -0.000 0.000 0.424 594 R N -0.061 120.439 120.500 -0.000 0.000 2.096 594 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 594 R C 1.972 178.272 176.300 -0.000 0.000 1.127 594 R CA 1.484 57.584 56.100 -0.000 0.000 0.968 594 R CB -0.411 29.889 30.300 -0.000 0.000 0.861 594 R HN 0.302 8.572 8.270 -0.000 0.000 0.440 595 V N 0.388 120.302 119.914 -0.000 0.000 2.649 595 V HA -0.066 4.054 4.120 -0.000 0.000 0.248 595 V C 1.326 177.420 176.094 -0.000 0.000 1.054 595 V CA 1.524 63.824 62.300 -0.000 0.000 1.073 595 V CB -0.017 31.806 31.823 -0.000 0.000 0.699 595 V HN 0.360 8.550 8.190 -0.000 0.000 0.463 596 E N -0.000 120.200 120.200 -0.000 0.000 2.153 596 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 596 E C 1.775 178.375 176.600 -0.000 0.000 0.988 596 E CA 1.635 58.035 56.400 -0.000 0.000 0.811 596 E CB -0.070 29.630 29.700 -0.000 0.000 0.746 596 E HN 0.606 8.966 8.360 -0.000 0.000 0.466 597 D N 0.102 120.502 120.400 -0.000 0.000 2.162 597 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 597 D C 1.785 178.085 176.300 -0.000 0.000 0.964 597 D CA 0.767 54.767 54.000 -0.000 0.000 0.847 597 D CB 0.001 40.801 40.800 -0.000 0.000 0.988 597 D HN -0.112 8.258 8.370 -0.000 0.000 0.480 598 K N 1.011 121.411 120.400 -0.000 0.000 2.009 598 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 598 K C 1.930 178.530 176.600 -0.000 0.000 1.049 598 K CA 0.962 57.249 56.287 -0.000 0.000 0.929 598 K CB -0.812 31.688 32.500 -0.000 0.000 0.714 598 K HN -0.053 8.197 8.250 -0.000 0.000 0.440 599 V N 0.802 120.716 119.914 -0.000 0.000 2.324 599 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 599 V C 2.055 178.149 176.094 -0.000 0.000 1.060 599 V CA 2.494 64.794 62.300 -0.000 0.000 1.042 599 V CB -0.798 31.025 31.823 -0.000 0.000 0.650 599 V HN 0.513 8.703 8.190 -0.000 0.000 0.450 600 T N -1.091 113.463 114.554 -0.000 0.000 2.803 600 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 600 T C 1.055 175.755 174.700 -0.000 0.000 1.052 600 T CA 1.069 63.169 62.100 -0.000 0.000 1.136 600 T CB -0.124 68.744 68.868 -0.000 0.000 0.864 600 T HN 0.587 8.827 8.240 -0.000 0.000 0.467 604 Q N 0.734 120.534 119.800 -0.000 0.000 2.119 604 Q HA 0.062 4.402 4.340 -0.000 0.000 0.201 604 Q C 0.822 176.822 176.000 -0.000 0.000 0.972 604 Q CA 0.857 56.660 55.803 -0.000 0.000 0.847 604 Q CB 0.264 29.002 28.738 -0.000 0.000 0.903 604 Q HN 0.187 8.457 8.270 -0.000 0.000 0.433 608 L N 0.658 121.881 121.223 -0.000 0.000 2.141 608 L HA 0.065 4.405 4.340 -0.000 0.000 0.209 608 L C 1.699 178.569 176.870 -0.000 0.000 1.094 608 L CA 1.895 56.735 54.840 -0.000 0.000 0.763 608 L CB -0.289 41.770 42.059 -0.000 0.000 0.908 608 L HN 0.421 8.651 8.230 -0.000 0.000 0.437 609 I N -0.780 119.790 120.570 -0.000 0.000 2.479 609 I HA -0.068 4.102 4.170 -0.000 0.000 0.226 609 I C 1.644 177.761 176.117 -0.000 0.000 1.060 609 I CA 0.886 62.185 61.300 -0.000 0.000 1.380 609 I CB -1.628 36.372 38.000 -0.000 0.000 1.192 609 I HN 0.173 8.383 8.210 -0.000 0.000 0.411 610 T N 0.000 114.554 114.554 -0.000 0.000 0.000 610 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 610 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 610 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 610 T HN 0.000 8.240 8.240 -0.000 0.000 0.000