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 3c6w_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTARKS T 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 R N 0.758 121.258 120.500 -0.000 0.000 2.265 2 R HA 0.669 5.009 4.340 -0.000 0.000 0.319 2 R C 0.109 176.409 176.300 -0.000 0.000 1.006 2 R CA 0.208 56.308 56.100 -0.000 0.000 0.880 2 R CB 1.339 31.639 30.300 -0.000 0.000 1.077 2 R HN 0.929 9.199 8.270 -0.000 0.000 0.454 6 T N 0.274 114.828 114.554 -0.000 0.000 2.861 6 T HA 0.577 4.927 4.350 -0.000 0.000 0.287 6 T C 0.868 175.568 174.700 -0.000 0.000 1.003 6 T CA 0.127 62.227 62.100 -0.000 0.000 0.977 6 T CB 1.789 70.657 68.868 -0.000 0.000 0.996 6 T HN 0.636 8.876 8.240 -0.000 0.000 0.448 7 A N 2.448 125.268 122.820 -0.000 0.000 1.898 7 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 7 A C 1.441 179.025 177.584 -0.000 0.000 1.181 7 A CA 0.874 52.911 52.037 -0.000 0.000 0.620 7 A CB -0.279 18.721 19.000 -0.000 0.000 0.819 7 A HN 0.717 8.867 8.150 -0.000 0.000 0.442 8 R N 0.347 120.847 120.500 -0.000 0.000 2.484 8 R HA 0.040 4.380 4.340 -0.000 0.000 0.293 8 R C 0.025 176.325 176.300 -0.000 0.000 1.023 8 R CA 0.031 56.131 56.100 -0.000 0.000 1.037 8 R CB 0.389 30.689 30.300 -0.000 0.000 0.951 8 R HN 0.100 8.370 8.270 -0.000 0.000 0.418 9 K N 1.426 121.826 120.400 -0.000 0.000 2.361 9 K HA 0.094 4.414 4.320 -0.000 0.000 0.194 9 K C 0.027 176.627 176.600 -0.000 0.000 1.032 9 K CA 0.453 56.740 56.287 -0.000 0.000 1.048 9 K CB 0.613 33.113 32.500 -0.000 0.000 0.842 9 K HN 0.723 8.973 8.250 -0.000 0.000 0.526 10 S N -1.008 114.692 115.700 -0.000 0.000 2.587 10 S HA 0.295 4.765 4.470 -0.000 0.000 0.269 10 S C -0.001 174.599 174.600 -0.000 0.000 1.154 10 S CA -0.804 57.396 58.200 -0.000 0.000 0.824 10 S CB 1.264 64.464 63.200 -0.000 0.000 1.118 10 S HN 0.147 8.457 8.310 -0.000 0.000 0.462 11 T N 0.000 114.554 114.554 -0.000 0.000 0.000 11 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 11 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 11 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 11 T HN 0.000 8.240 8.240 -0.000 0.000 0.000