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_B 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 -1.313 113.241 114.554 -0.000 0.000 2.785 587 T HA 0.115 4.465 4.350 -0.000 0.000 0.341 587 T C 1.447 176.147 174.700 -0.000 0.000 1.093 587 T CA -0.071 62.029 62.100 -0.000 0.000 1.103 587 T CB -0.083 68.785 68.868 -0.000 0.000 1.011 587 T HN 0.457 8.697 8.240 -0.000 0.000 0.549 588 I N 1.757 122.327 120.570 -0.000 0.000 2.394 588 I HA 0.013 4.183 4.170 -0.000 0.000 0.251 588 I C 2.589 178.706 176.117 -0.000 0.000 1.136 588 I CA 1.449 62.749 61.300 -0.000 0.000 1.425 588 I CB -0.828 37.172 38.000 -0.000 0.000 1.079 588 I HN 0.983 9.194 8.210 -0.000 0.000 0.425 589 G N 0.262 109.062 108.800 -0.000 0.000 2.414 589 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.215 589 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.215 589 G C 1.825 176.725 174.900 -0.000 0.000 1.188 589 G CA 0.718 45.818 45.100 -0.000 0.000 0.783 589 G HN 0.474 8.764 8.290 -0.000 0.000 0.537 590 A N 0.582 123.402 122.820 -0.000 0.000 1.933 590 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 590 A C 2.429 180.013 177.584 -0.000 0.000 1.175 590 A CA 1.675 53.712 52.037 -0.000 0.000 0.628 590 A CB -0.387 18.613 19.000 -0.000 0.000 0.814 590 A HN 0.350 8.500 8.150 -0.000 0.000 0.444 591 R N -1.379 119.121 120.500 -0.000 0.000 2.081 591 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 591 R C 2.103 178.403 176.300 -0.000 0.000 1.131 591 R CA 1.407 57.507 56.100 -0.000 0.000 0.960 591 R CB -0.513 29.787 30.300 -0.000 0.000 0.856 591 R HN 0.476 8.746 8.270 -0.000 0.000 0.436 592 L N 1.629 122.852 121.223 -0.000 0.000 2.083 592 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 592 L C 1.440 178.310 176.870 -0.000 0.000 1.083 592 L CA 1.770 56.610 54.840 -0.000 0.000 0.752 592 L CB -0.518 41.541 42.059 -0.000 0.000 0.899 592 L HN 0.111 8.341 8.230 -0.000 0.000 0.433 593 N N -0.181 118.519 118.700 -0.000 0.000 2.166 593 N HA -0.214 4.526 4.740 -0.000 0.000 0.186 593 N C 1.972 177.482 175.510 -0.000 0.000 1.019 593 N CA 1.518 54.568 53.050 -0.000 0.000 0.856 593 N CB -0.376 38.111 38.487 -0.000 0.000 0.993 593 N HN 0.426 8.806 8.380 -0.000 0.000 0.426 594 R N 0.630 121.130 120.500 -0.000 0.000 2.090 594 R HA 0.065 4.405 4.340 -0.000 0.000 0.228 594 R C 1.867 178.167 176.300 -0.000 0.000 1.110 594 R CA 0.698 56.798 56.100 -0.000 0.000 0.973 594 R CB -0.355 29.945 30.300 -0.000 0.000 0.869 594 R HN -0.061 8.209 8.270 -0.000 0.000 0.440 595 V N 1.434 121.348 119.914 -0.000 0.000 2.379 595 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 595 V C 1.903 177.997 176.094 -0.000 0.000 1.044 595 V CA 1.946 64.246 62.300 -0.000 0.000 1.036 595 V CB -0.236 31.587 31.823 -0.000 0.000 0.664 595 V HN 0.435 8.625 8.190 -0.000 0.000 0.453 596 E N -0.282 119.918 120.200 -0.000 0.000 2.070 596 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 596 E C 1.887 178.487 176.600 -0.000 0.000 1.004 596 E CA 1.767 58.167 56.400 -0.000 0.000 0.805 596 E CB -0.296 29.404 29.700 -0.000 0.000 0.744 596 E HN 0.619 8.979 8.360 -0.000 0.000 0.451 597 D N 0.739 121.139 120.400 -0.000 0.000 2.127 597 D HA -0.177 4.463 4.640 -0.000 0.000 0.190 597 D C 1.849 178.149 176.300 -0.000 0.000 1.000 597 D CA 1.373 55.373 54.000 -0.000 0.000 0.839 597 D CB -0.177 40.623 40.800 -0.000 0.000 0.955 597 D HN 0.102 8.472 8.370 -0.000 0.000 0.446 598 K N 0.120 120.520 120.400 -0.000 0.000 2.026 598 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 598 K C 2.214 178.814 176.600 -0.000 0.000 1.048 598 K CA 0.699 56.986 56.287 -0.000 0.000 0.929 598 K CB -0.277 32.223 32.500 -0.000 0.000 0.713 598 K HN 0.019 8.269 8.250 -0.000 0.000 0.439 599 V N 1.187 121.101 119.914 -0.000 0.000 2.343 599 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 599 V C 2.223 178.317 176.094 -0.000 0.000 1.051 599 V CA 2.030 64.330 62.300 -0.000 0.000 1.036 599 V CB -0.563 31.260 31.823 -0.000 0.000 0.654 599 V HN 0.412 8.602 8.190 -0.000 0.000 0.451 600 T N -1.083 113.472 114.554 -0.000 0.000 2.746 600 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 600 T C 1.137 175.837 174.700 -0.000 0.000 1.039 600 T CA 1.127 63.227 62.100 -0.000 0.000 1.142 600 T CB -0.108 68.760 68.868 -0.000 0.000 0.866 600 T HN 0.611 8.851 8.240 -0.000 0.000 0.444 604 Q N 1.018 120.818 119.800 -0.000 0.000 2.230 604 Q HA 0.032 4.372 4.340 -0.000 0.000 0.202 604 Q C 0.600 176.600 176.000 -0.000 0.000 0.963 604 Q CA 0.660 56.463 55.803 -0.000 0.000 0.866 604 Q CB 0.219 28.957 28.738 -0.000 0.000 0.931 604 Q HN 0.338 8.608 8.270 -0.000 0.000 0.452 608 L N 0.524 121.747 121.223 -0.000 0.000 2.265 608 L HA -0.049 4.291 4.340 -0.000 0.000 0.215 608 L C 2.157 179.027 176.870 -0.000 0.000 1.117 608 L CA 1.563 56.403 54.840 -0.000 0.000 0.782 608 L CB -0.348 41.711 42.059 -0.000 0.000 0.914 608 L HN 0.509 8.739 8.230 -0.000 0.000 0.441 609 I N -1.926 118.644 120.570 -0.000 0.000 2.681 609 I HA -0.008 4.162 4.170 -0.000 0.000 0.247 609 I C 1.356 177.473 176.117 -0.000 0.000 1.091 609 I CA 0.646 61.946 61.300 -0.000 0.000 1.442 609 I CB 0.317 38.317 38.000 -0.000 0.000 1.219 609 I HN 0.180 8.390 8.210 -0.000 0.000 0.451 610 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