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 1tdv_1_B DATA FIRST_RESID 1 DATA SEQUENCE YWAAAA 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 176.027 175.900 0.212 0.000 1.272 1 Y CA 0.000 58.181 58.100 0.135 0.000 1.940 1 Y CB 0.000 38.553 38.460 0.155 0.000 1.050 2 W N 3.277 124.640 121.300 0.105 0.000 1.931 2 W HA 0.824 5.449 4.660 -0.059 0.000 0.346 2 W C 0.604 177.131 176.519 0.014 0.000 0.775 2 W CA -0.707 56.663 57.345 0.041 0.000 2.738 2 W CB 0.209 29.667 29.460 -0.003 0.000 1.908 2 W HN 0.159 nan 8.180 nan 0.000 0.665 3 A N 0.764 123.640 122.820 0.094 0.000 2.366 3 A HA 0.624 4.918 4.320 -0.044 0.000 0.250 3 A C 0.999 178.572 177.584 -0.018 0.000 1.099 3 A CA 0.786 52.851 52.037 0.047 0.000 0.794 3 A CB 0.697 19.720 19.000 0.037 0.000 1.056 3 A HN 0.824 nan 8.150 nan 0.000 0.499 4 A N -1.488 121.329 122.820 -0.004 0.000 2.631 4 A HA 0.645 4.939 4.320 -0.044 0.000 0.179 4 A C 0.253 177.832 177.584 -0.007 0.000 1.492 4 A CA 1.145 53.168 52.037 -0.024 0.000 1.077 4 A CB -0.616 18.373 19.000 -0.020 0.000 1.249 4 A HN 2.759 nan 8.150 nan 0.000 0.466 5 A N -1.595 121.229 122.820 0.006 0.000 2.586 5 A HA 0.812 5.105 4.320 -0.044 0.000 0.303 5 A C -0.150 177.443 177.584 0.015 0.000 0.915 5 A CA 0.726 52.768 52.037 0.008 0.000 0.626 5 A CB -0.872 18.132 19.000 0.006 0.000 1.331 5 A HN 2.497 nan 8.150 nan 0.000 0.424 6 A N 0.000 122.827 122.820 0.012 0.000 2.254 6 A HA 0.000 4.294 4.320 -0.044 0.000 0.244 6 A CA 0.000 52.045 52.037 0.013 0.000 0.836 6 A CB 0.000 19.010 19.000 0.016 0.000 0.831 6 A HN 0.000 nan 8.150 nan 0.000 0.486