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 1eyx_1_G DATA FIRST_RESID 1 DATA SEQUENCE AAFRAA 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 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.633 177.584 0.082 0.000 1.274 1 A CA 0.000 52.078 52.037 0.069 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 A N -0.929 121.949 122.820 0.096 0.000 2.169 2 A HA 0.357 4.677 4.320 0.000 0.000 0.212 2 A C 1.435 179.119 177.584 0.168 0.000 1.153 2 A CA 1.226 53.323 52.037 0.099 0.000 0.756 2 A CB -0.602 18.446 19.000 0.079 0.000 0.813 2 A HN 0.736 nan 8.150 nan 0.000 0.471 3 F N 0.744 120.694 119.950 -0.000 0.000 2.293 3 F HA 0.037 4.564 4.527 -0.000 0.000 0.297 3 F C 2.040 177.840 175.800 -0.000 0.000 1.089 3 F CA 0.807 58.807 58.000 -0.000 0.000 1.377 3 F CB -0.069 38.931 39.000 -0.000 0.000 1.051 3 F HN 0.117 nan 8.300 nan 0.000 0.511 4 R N 0.482 121.011 120.500 0.048 0.000 2.056 4 R HA 0.022 4.362 4.340 0.000 0.000 0.227 4 R C 2.520 178.784 176.300 -0.059 0.000 1.149 4 R CA 1.643 57.721 56.100 -0.037 0.000 0.937 4 R CB -1.541 28.766 30.300 0.013 0.000 0.835 4 R HN 0.206 nan 8.270 nan 0.000 0.430 5 A N 1.335 124.144 122.820 -0.018 0.000 1.851 5 A HA 0.064 4.384 4.320 0.000 0.000 0.216 5 A C 1.489 179.051 177.584 -0.036 0.000 1.195 5 A CA 1.519 53.544 52.037 -0.020 0.000 0.622 5 A CB -1.186 17.814 19.000 0.001 0.000 0.831 5 A HN 0.432 nan 8.150 nan 0.000 0.444 6 A N 0.000 122.806 122.820 -0.024 0.000 2.254 6 A HA 0.000 4.320 4.320 0.000 0.000 0.244 6 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 6 A CB 0.000 19.009 19.000 0.015 0.000 0.831 6 A HN 0.000 nan 8.150 nan 0.000 0.486