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 1f7a_1_P DATA FIRST_RESID 1 DATA SEQUENCE KARVLAEAM 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 1 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 A N 2.146 124.966 122.820 -0.000 0.000 2.322 2 A HA 0.852 5.172 4.320 -0.000 0.000 0.269 2 A C -0.145 177.439 177.584 -0.000 0.000 1.094 2 A CA -0.536 51.501 52.037 -0.000 0.000 0.807 2 A CB 0.408 19.408 19.000 -0.000 0.000 1.047 2 A HN 0.588 8.738 8.150 -0.000 0.000 0.487 3 R N 0.830 121.330 120.500 -0.000 0.000 2.534 3 R HA 0.505 4.845 4.340 -0.000 0.000 0.301 3 R C -1.645 174.655 176.300 -0.000 0.000 0.961 3 R CA -0.609 55.491 56.100 -0.000 0.000 0.871 3 R CB 1.581 31.881 30.300 -0.000 0.000 1.170 3 R HN 0.388 8.658 8.270 -0.000 0.000 0.446 4 V N 5.498 125.412 119.914 -0.000 0.000 2.289 4 V HA 0.255 4.375 4.120 -0.000 0.000 0.272 4 V C 0.576 176.670 176.094 -0.000 0.000 1.026 4 V CA -0.435 61.865 62.300 -0.000 0.000 0.807 4 V CB 1.045 32.868 31.823 -0.000 0.000 1.044 4 V HN 0.572 8.762 8.190 -0.000 0.000 0.443 5 L N 3.984 125.207 121.223 -0.000 0.000 2.873 5 L HA 0.468 4.808 4.340 -0.000 0.000 0.236 5 L C 1.230 178.100 176.870 -0.000 0.000 1.375 5 L CA -0.021 54.819 54.840 -0.000 0.000 1.239 5 L CB -0.098 41.961 42.059 -0.000 0.000 1.603 5 L HN 0.642 8.872 8.230 -0.000 0.000 0.430 6 A N 1.052 123.872 122.820 -0.000 0.000 2.445 6 A HA 0.428 4.748 4.320 -0.000 0.000 0.242 6 A C 0.246 177.830 177.584 -0.000 0.000 1.075 6 A CA 0.120 52.157 52.037 -0.000 0.000 0.777 6 A CB 0.653 19.653 19.000 -0.000 0.000 1.013 6 A HN 0.427 8.577 8.150 -0.000 0.000 0.493 7 E N 0.065 120.265 120.200 -0.000 0.000 2.352 7 E HA 0.622 4.972 4.350 -0.000 0.000 0.280 7 E C -1.610 174.990 176.600 -0.000 0.000 0.930 7 E CA -0.197 56.203 56.400 -0.000 0.000 0.765 7 E CB 2.088 31.788 29.700 -0.000 0.000 1.219 7 E HN 1.234 9.594 8.360 -0.000 0.000 0.434 8 A N 4.022 126.842 122.820 -0.000 0.000 2.574 8 A HA 0.605 4.925 4.320 -0.000 0.000 0.297 8 A C -0.918 176.666 177.584 -0.000 0.000 1.062 8 A CA -0.663 51.374 52.037 -0.000 0.000 0.686 8 A CB 1.495 20.494 19.000 -0.000 0.000 1.285 8 A HN 0.675 8.825 8.150 -0.000 0.000 0.403 9 M N 0.000 119.600 119.600 -0.000 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 9 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 9 M HN 0.000 8.290 8.290 -0.000 0.000 0.411