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_A DATA FIRST_RESID 585 DATA SEQUENCE SNTIGARLNR VEDKVTQXDQ RXALITD 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 4.470 4.470 -0.000 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 1.988 120.688 118.700 -0.000 0.000 2.451 586 N HA 0.221 4.961 4.740 -0.000 0.000 0.271 586 N C -0.109 175.401 175.510 -0.000 0.000 1.410 586 N CA 0.200 53.250 53.050 -0.000 0.000 0.884 586 N CB 0.645 39.132 38.487 -0.000 0.000 1.332 586 N HN 0.357 8.737 8.380 -0.000 0.000 0.498 587 T N -2.380 112.174 114.554 -0.000 0.000 2.813 587 T HA 0.251 4.601 4.350 -0.000 0.000 0.297 587 T C 1.492 176.192 174.700 -0.000 0.000 1.036 587 T CA -0.595 61.505 62.100 -0.000 0.000 1.044 587 T CB 0.862 69.730 68.868 -0.000 0.000 0.993 587 T HN -0.089 8.151 8.240 -0.000 0.000 0.535 588 I N 2.077 122.647 120.570 -0.000 0.000 2.145 588 I HA -0.080 4.090 4.170 -0.000 0.000 0.244 588 I C 2.765 178.882 176.117 -0.000 0.000 1.075 588 I CA 2.367 63.667 61.300 -0.000 0.000 1.332 588 I CB -1.084 36.916 38.000 -0.000 0.000 1.033 588 I HN 0.991 9.201 8.210 -0.000 0.000 0.410 589 G N -0.442 108.358 108.800 -0.000 0.000 2.469 589 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 589 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 589 G C 1.768 176.668 174.900 -0.000 0.000 1.150 589 G CA 0.948 46.048 45.100 -0.000 0.000 0.763 589 G HN 0.557 8.847 8.290 -0.000 0.000 0.561 590 A N 0.602 123.422 122.820 -0.000 0.000 1.929 590 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 590 A C 2.463 180.047 177.584 -0.000 0.000 1.176 590 A CA 1.463 53.500 52.037 -0.000 0.000 0.628 590 A CB -0.274 18.726 19.000 -0.000 0.000 0.816 590 A HN 0.367 8.517 8.150 -0.000 0.000 0.444 591 R N -0.998 119.502 120.500 -0.000 0.000 2.075 591 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 591 R C 2.037 178.337 176.300 -0.000 0.000 1.126 591 R CA 1.135 57.235 56.100 -0.000 0.000 0.963 591 R CB -0.614 29.686 30.300 -0.000 0.000 0.858 591 R HN 0.434 8.704 8.270 -0.000 0.000 0.435 592 L N 1.909 123.132 121.223 -0.000 0.000 1.978 592 L HA -0.280 4.060 4.340 -0.000 0.000 0.218 592 L C 1.507 178.377 176.870 -0.000 0.000 1.075 592 L CA 1.889 56.729 54.840 -0.000 0.000 0.767 592 L CB -0.874 41.185 42.059 -0.000 0.000 0.890 592 L HN 0.135 8.365 8.230 -0.000 0.000 0.434 593 N N -0.009 118.691 118.700 -0.000 0.000 2.058 593 N HA -0.272 4.468 4.740 -0.000 0.000 0.200 593 N C 1.959 177.469 175.510 -0.000 0.000 1.033 593 N CA 2.155 55.205 53.050 -0.000 0.000 0.880 593 N CB -0.396 38.090 38.487 -0.000 0.000 1.069 593 N HN 0.362 8.742 8.380 -0.000 0.000 0.461 594 R N 0.118 120.618 120.500 -0.000 0.000 2.112 594 R HA -0.129 4.211 4.340 -0.000 0.000 0.242 594 R C 2.201 178.501 176.300 -0.000 0.000 1.137 594 R CA 1.414 57.514 56.100 -0.000 0.000 0.944 594 R CB -0.879 29.421 30.300 -0.000 0.000 0.857 594 R HN 0.094 8.364 8.270 -0.000 0.000 0.435 595 V N 1.611 121.525 119.914 -0.000 0.000 2.407 595 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 595 V C 1.673 177.767 176.094 -0.000 0.000 1.055 595 V CA 2.017 64.317 62.300 -0.000 0.000 1.049 595 V CB -0.258 31.565 31.823 -0.000 0.000 0.662 595 V HN 0.423 8.613 8.190 -0.000 0.000 0.455 596 E N -0.827 119.373 120.200 -0.000 0.000 2.107 596 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 596 E C 1.858 178.458 176.600 -0.000 0.000 0.982 596 E CA 1.282 57.682 56.400 -0.000 0.000 0.809 596 E CB -0.260 29.440 29.700 -0.000 0.000 0.756 596 E HN 0.559 8.919 8.360 -0.000 0.000 0.459 597 D N 1.172 121.572 120.400 -0.000 0.000 2.092 597 D HA -0.148 4.492 4.640 -0.000 0.000 0.193 597 D C 1.843 178.143 176.300 -0.000 0.000 0.994 597 D CA 0.961 54.961 54.000 -0.000 0.000 0.828 597 D CB -0.080 40.720 40.800 -0.000 0.000 0.963 597 D HN -0.090 8.280 8.370 -0.000 0.000 0.450 598 K N 0.770 121.170 120.400 -0.000 0.000 2.032 598 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 598 K C 2.134 178.734 176.600 -0.000 0.000 1.048 598 K CA 0.423 56.710 56.287 -0.000 0.000 0.927 598 K CB -0.729 31.771 32.500 -0.000 0.000 0.712 598 K HN 0.055 8.305 8.250 -0.000 0.000 0.441 599 V N 0.704 120.618 119.914 -0.000 0.000 2.490 599 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 599 V C 2.276 178.370 176.094 -0.000 0.000 1.061 599 V CA 2.077 64.377 62.300 -0.000 0.000 1.064 599 V CB -0.513 31.310 31.823 -0.000 0.000 0.670 599 V HN 0.389 8.579 8.190 -0.000 0.000 0.461 600 T N -0.983 113.571 114.554 -0.000 0.000 2.701 600 T HA -0.122 4.228 4.350 -0.000 0.000 0.263 600 T C 1.045 175.745 174.700 -0.000 0.000 1.040 600 T CA 0.991 63.091 62.100 -0.000 0.000 1.147 600 T CB -0.097 68.771 68.868 -0.000 0.000 0.865 600 T HN 0.506 8.746 8.240 -0.000 0.000 0.426 604 Q N 0.646 120.446 119.800 -0.000 0.000 1.990 604 Q HA 0.070 4.410 4.340 -0.000 0.000 0.200 604 Q C 0.881 176.881 176.000 -0.000 0.000 0.980 604 Q CA 0.679 56.482 55.803 -0.000 0.000 0.832 604 Q CB 0.091 28.829 28.738 -0.000 0.000 0.897 604 Q HN 0.185 8.455 8.270 -0.000 0.000 0.427 608 L N 0.315 121.538 121.223 -0.000 0.000 2.446 608 L HA 0.217 4.557 4.340 -0.000 0.000 0.219 608 L C 1.929 178.799 176.870 -0.000 0.000 1.116 608 L CA 0.923 55.763 54.840 -0.000 0.000 0.844 608 L CB -0.044 42.015 42.059 -0.000 0.000 0.970 608 L HN 0.476 8.706 8.230 -0.000 0.000 0.457 609 I N -2.002 118.568 120.570 -0.000 0.000 2.731 609 I HA 0.025 4.195 4.170 -0.000 0.000 0.260 609 I C 0.867 176.984 176.117 -0.000 0.000 1.138 609 I CA 0.577 61.877 61.300 -0.000 0.000 1.461 609 I CB 0.587 38.587 38.000 -0.000 0.000 1.128 609 I HN 0.068 8.278 8.210 -0.000 0.000 0.438 610 T N -1.210 113.344 114.554 -0.000 0.000 2.831 610 T HA 0.134 4.484 4.350 -0.000 0.000 0.333 610 T C -1.614 173.086 174.700 -0.000 0.000 1.684 610 T CA -0.717 61.383 62.100 -0.000 0.000 1.049 610 T CB 1.519 70.387 68.868 -0.000 0.000 1.518 610 T HN -0.111 8.129 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