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_C 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 -0.800 113.754 114.554 -0.000 0.000 2.849 587 T HA 0.457 4.807 4.350 -0.000 0.000 0.284 587 T C 1.961 176.661 174.700 -0.000 0.000 1.004 587 T CA -0.486 61.614 62.100 -0.000 0.000 1.021 587 T CB 0.384 69.252 68.868 -0.000 0.000 1.013 587 T HN 0.442 8.682 8.240 -0.000 0.000 0.527 588 I N 1.304 121.874 120.570 -0.000 0.000 2.208 588 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 588 I C 2.844 178.960 176.117 -0.000 0.000 1.097 588 I CA 1.769 63.069 61.300 -0.000 0.000 1.363 588 I CB -0.952 37.048 38.000 -0.000 0.000 1.051 588 I HN 0.959 9.169 8.210 -0.000 0.000 0.413 589 G N 0.473 109.273 108.800 -0.000 0.000 2.446 589 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 589 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 589 G C 1.851 176.751 174.900 -0.000 0.000 1.168 589 G CA 0.898 45.998 45.100 -0.000 0.000 0.771 589 G HN 0.510 8.800 8.290 -0.000 0.000 0.551 590 A N 0.606 123.426 122.820 -0.000 0.000 1.930 590 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 590 A C 2.454 180.038 177.584 -0.000 0.000 1.175 590 A CA 1.495 53.532 52.037 -0.000 0.000 0.627 590 A CB -0.318 18.682 19.000 -0.000 0.000 0.815 590 A HN 0.360 8.510 8.150 -0.000 0.000 0.443 591 R N -1.257 119.243 120.500 -0.000 0.000 2.115 591 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 591 R C 2.019 178.319 176.300 -0.000 0.000 1.100 591 R CA 1.112 57.212 56.100 -0.000 0.000 0.980 591 R CB -0.463 29.837 30.300 -0.000 0.000 0.875 591 R HN 0.470 8.740 8.270 -0.000 0.000 0.445 592 L N 1.594 122.817 121.223 -0.000 0.000 2.027 592 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 592 L C 1.365 178.235 176.870 -0.000 0.000 1.074 592 L CA 1.822 56.662 54.840 -0.000 0.000 0.745 592 L CB -0.633 41.426 42.059 -0.000 0.000 0.898 592 L HN 0.008 8.238 8.230 -0.000 0.000 0.433 593 N N -0.256 118.444 118.700 -0.000 0.000 2.104 593 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 593 N C 1.971 177.481 175.510 -0.000 0.000 1.024 593 N CA 1.581 54.631 53.050 -0.000 0.000 0.853 593 N CB -0.309 38.178 38.487 -0.000 0.000 1.008 593 N HN 0.324 8.704 8.380 -0.000 0.000 0.424 594 R N 0.343 120.843 120.500 -0.000 0.000 2.083 594 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 594 R C 1.993 178.293 176.300 -0.000 0.000 1.137 594 R CA 1.194 57.294 56.100 -0.000 0.000 0.951 594 R CB -0.629 29.671 30.300 -0.000 0.000 0.851 594 R HN 0.124 8.394 8.270 -0.000 0.000 0.434 595 V N 1.039 120.953 119.914 -0.000 0.000 2.427 595 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 595 V C 1.669 177.763 176.094 -0.000 0.000 1.051 595 V CA 1.943 64.243 62.300 -0.000 0.000 1.048 595 V CB -0.202 31.621 31.823 -0.000 0.000 0.666 595 V HN 0.440 8.630 8.190 -0.000 0.000 0.456 596 E N -0.358 119.842 120.200 -0.000 0.000 2.058 596 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 596 E C 1.900 178.500 176.600 -0.000 0.000 0.997 596 E CA 1.780 58.180 56.400 -0.000 0.000 0.801 596 E CB -0.141 29.559 29.700 -0.000 0.000 0.746 596 E HN 0.605 8.965 8.360 -0.000 0.000 0.450 597 D N -0.032 120.368 120.400 -0.000 0.000 2.183 597 D HA -0.111 4.529 4.640 -0.000 0.000 0.203 597 D C 1.772 178.072 176.300 -0.000 0.000 0.969 597 D CA 0.811 54.811 54.000 -0.000 0.000 0.842 597 D CB -0.012 40.788 40.800 -0.000 0.000 0.957 597 D HN -0.090 8.280 8.370 -0.000 0.000 0.484 598 K N 0.657 121.057 120.400 -0.000 0.000 2.057 598 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 598 K C 1.793 178.393 176.600 -0.000 0.000 1.050 598 K CA 0.718 57.005 56.287 -0.000 0.000 0.935 598 K CB -0.547 31.953 32.500 -0.000 0.000 0.715 598 K HN -0.038 8.212 8.250 -0.000 0.000 0.439 599 V N 0.683 120.597 119.914 -0.000 0.000 2.343 599 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 599 V C 2.031 178.125 176.094 -0.000 0.000 1.051 599 V CA 2.336 64.636 62.300 -0.000 0.000 1.036 599 V CB -0.779 31.044 31.823 -0.000 0.000 0.654 599 V HN 0.438 8.628 8.190 -0.000 0.000 0.451 600 T N -0.769 113.785 114.554 -0.000 0.000 2.708 600 T HA -0.305 4.045 4.350 -0.000 0.000 0.266 600 T C 1.903 176.603 174.700 -0.000 0.000 1.037 600 T CA 1.942 64.042 62.100 -0.000 0.000 1.146 600 T CB -0.267 68.601 68.868 -0.000 0.000 0.865 600 T HN 0.542 8.782 8.240 -0.000 0.000 0.435 601 Q N 0.351 120.151 119.800 -0.000 0.000 2.061 601 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 601 Q C 2.323 178.323 176.000 -0.000 0.000 0.984 601 Q CA 1.334 57.137 55.803 -0.000 0.000 0.846 601 Q CB -0.322 28.416 28.738 -0.000 0.000 0.902 601 Q HN 0.502 8.772 8.270 -0.000 0.000 0.421 602 L N 0.611 121.834 121.223 -0.000 0.000 2.042 602 L HA -0.229 4.112 4.340 -0.000 0.000 0.210 602 L C 2.077 178.947 176.870 -0.000 0.000 1.076 602 L CA 1.224 56.064 54.840 -0.000 0.000 0.749 602 L CB -0.480 41.579 42.059 -0.000 0.000 0.893 602 L HN 0.263 8.493 8.230 -0.000 0.000 0.432 603 D N -0.403 119.997 120.400 -0.000 0.000 2.144 603 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 603 D C 2.326 178.626 176.300 -0.000 0.000 0.978 603 D CA 1.028 55.028 54.000 -0.000 0.000 0.833 603 D CB -0.088 40.712 40.800 -0.000 0.000 0.961 603 D HN 0.403 8.773 8.370 -0.000 0.000 0.470 604 Q N 0.186 119.986 119.800 -0.000 0.000 2.079 604 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 604 Q C 2.279 178.279 176.000 -0.000 0.000 0.974 604 Q CA 0.939 56.742 55.803 -0.000 0.000 0.840 604 Q CB 0.017 28.755 28.738 -0.000 0.000 0.898 604 Q HN 0.199 8.469 8.270 -0.000 0.000 0.430 605 R N 0.135 120.635 120.500 -0.000 0.000 2.075 605 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 605 R C 2.217 178.517 176.300 -0.000 0.000 1.126 605 R CA 0.890 56.990 56.100 -0.000 0.000 0.963 605 R CB -0.296 30.004 30.300 -0.000 0.000 0.858 605 R HN 0.140 8.410 8.270 -0.000 0.000 0.435 606 L N 0.570 121.793 121.223 -0.000 0.000 2.056 606 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 606 L C 2.124 178.994 176.870 -0.000 0.000 1.078 606 L CA 1.874 56.714 54.840 -0.000 0.000 0.749 606 L CB -0.747 41.312 42.059 -0.000 0.000 0.901 606 L HN 0.141 8.371 8.230 -0.000 0.000 0.433 607 A N -0.628 122.192 122.820 -0.000 0.000 1.978 607 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 607 A C 2.215 179.799 177.584 -0.000 0.000 1.170 607 A CA 1.849 53.886 52.037 -0.000 0.000 0.636 607 A CB -0.978 18.023 19.000 -0.000 0.000 0.810 607 A HN 0.493 8.643 8.150 -0.000 0.000 0.448 608 L N -0.524 120.699 121.223 -0.000 0.000 2.141 608 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 608 L C 1.901 178.771 176.870 -0.000 0.000 1.094 608 L CA 1.575 56.415 54.840 -0.000 0.000 0.763 608 L CB -0.247 41.812 42.059 -0.000 0.000 0.908 608 L HN 0.345 8.575 8.230 -0.000 0.000 0.437 609 I N -1.831 118.739 120.570 -0.000 0.000 2.494 609 I HA 0.071 4.241 4.170 -0.000 0.000 0.250 609 I C 0.890 177.007 176.117 -0.000 0.000 1.112 609 I CA 0.745 62.045 61.300 -0.000 0.000 1.438 609 I CB -0.994 37.006 38.000 -0.000 0.000 1.111 609 I HN 0.270 8.480 8.210 -0.000 0.000 0.431 610 T N 0.319 114.873 114.554 -0.000 0.000 3.041 610 T HA 0.516 4.866 4.350 -0.000 0.000 0.321 610 T C -1.687 173.013 174.700 -0.000 0.000 1.184 610 T CA -0.265 61.835 62.100 -0.000 0.000 1.050 610 T CB 1.342 70.210 68.868 -0.000 0.000 1.159 610 T HN 0.215 8.455 8.240 -0.000 0.000 0.469 611 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