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 3h5r_1_E DATA FIRST_RESID 71 DATA SEQUENCE MRTGNA 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 71 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 71 M C 0.000 176.300 176.300 -0.000 0.000 1.140 71 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 71 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 72 R N 1.091 121.591 120.500 -0.000 0.000 2.237 72 R HA -0.008 4.332 4.340 -0.000 0.000 0.219 72 R C 0.669 176.969 176.300 -0.000 0.000 1.080 72 R CA 1.463 57.562 56.100 -0.000 0.000 0.995 72 R CB -0.162 30.137 30.300 -0.000 0.000 0.875 72 R HN 0.482 8.752 8.270 -0.000 0.000 0.462 73 T N -2.529 112.025 114.554 -0.000 0.000 2.944 73 T HA 0.552 4.902 4.350 -0.000 0.000 0.284 73 T C 0.694 175.394 174.700 -0.000 0.000 1.010 73 T CA -0.809 61.291 62.100 -0.000 0.000 1.025 73 T CB 1.961 70.829 68.868 -0.000 0.000 1.079 73 T HN 0.128 8.368 8.240 -0.000 0.000 0.516 74 G N 1.042 109.842 108.800 -0.000 0.000 2.636 74 G HA2 0.307 4.267 3.960 -0.000 0.000 0.246 74 G HA3 0.307 4.267 3.960 -0.000 0.000 0.246 74 G C -0.094 174.806 174.900 -0.000 0.000 1.216 74 G CA -0.742 44.358 45.100 -0.000 0.000 0.854 74 G HN 0.751 9.041 8.290 -0.000 0.000 0.572 75 N N -0.021 118.679 118.700 -0.000 0.000 2.492 75 N HA 0.400 5.140 4.740 -0.000 0.000 0.260 75 N C 0.705 176.215 175.510 -0.000 0.000 1.215 75 N CA 0.217 53.267 53.050 -0.000 0.000 0.923 75 N CB 1.276 39.763 38.487 -0.000 0.000 1.092 75 N HN 0.711 9.091 8.380 -0.000 0.000 0.448 76 A N 0.000 122.820 122.820 -0.000 0.000 2.254 76 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 76 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 76 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 76 A HN 0.000 8.150 8.150 -0.000 0.000 0.486