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 3ftg_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASAENMETM 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N 1.625 117.325 115.700 -0.000 0.000 2.600 2 S HA 0.739 5.209 4.470 -0.000 0.000 0.265 2 S C 0.640 175.240 174.600 -0.000 0.000 1.325 2 S CA 0.141 58.341 58.200 -0.000 0.000 1.002 2 S CB 1.297 64.497 63.200 -0.000 0.000 0.921 2 S HN 2.227 10.537 8.310 -0.000 0.000 0.554 3 A N 0.840 123.660 122.820 -0.000 0.000 2.279 3 A HA 0.582 4.902 4.320 -0.000 0.000 0.303 3 A C 0.016 177.600 177.584 -0.000 0.000 1.108 3 A CA -0.783 51.254 52.037 -0.000 0.000 0.830 3 A CB 0.336 19.336 19.000 -0.000 0.000 1.106 3 A HN 0.896 9.046 8.150 -0.000 0.000 0.493 4 E N 0.644 120.844 120.200 -0.000 0.000 2.166 4 E HA 0.234 4.584 4.350 -0.000 0.000 0.275 4 E C -0.833 175.767 176.600 -0.000 0.000 0.941 4 E CA -0.381 56.019 56.400 -0.000 0.000 0.784 4 E CB 1.380 31.080 29.700 -0.000 0.000 1.115 4 E HN 0.763 9.123 8.360 -0.000 0.000 0.399 5 N N 2.312 121.012 118.700 -0.000 0.000 2.508 5 N HA 0.253 4.993 4.740 -0.000 0.000 0.285 5 N C 0.349 175.859 175.510 -0.000 0.000 1.144 5 N CA -0.349 52.701 53.050 -0.000 0.000 0.978 5 N CB 0.974 39.461 38.487 -0.000 0.000 1.180 5 N HN 0.292 8.672 8.380 -0.000 0.000 0.484 6 M N 0.309 119.909 119.600 -0.000 0.000 3.178 6 M HA 0.171 4.651 4.480 -0.000 0.000 0.175 6 M C 0.258 176.558 176.300 -0.000 0.000 1.704 6 M CA 0.356 55.656 55.300 -0.000 0.000 1.550 6 M CB -1.267 31.333 32.600 -0.000 0.000 0.891 6 M HN 0.433 8.723 8.290 -0.000 0.000 0.568 7 E N 2.652 122.852 120.200 -0.000 0.000 2.338 7 E HA 0.141 4.491 4.350 -0.000 0.000 0.272 7 E C -0.442 176.158 176.600 -0.000 0.000 1.029 7 E CA -0.059 56.341 56.400 -0.000 0.000 0.872 7 E CB 0.904 30.604 29.700 -0.000 0.000 1.015 7 E HN 0.423 8.783 8.360 -0.000 0.000 0.417 8 T N 1.651 116.205 114.554 -0.000 0.000 2.816 8 T HA 0.356 4.706 4.350 -0.000 0.000 0.282 8 T C 0.883 175.583 174.700 -0.000 0.000 0.993 8 T CA -0.783 61.317 62.100 -0.000 0.000 0.994 8 T CB 0.587 69.455 68.868 -0.000 0.000 1.025 8 T HN 0.459 8.699 8.240 -0.000 0.000 0.529 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