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 2soc_1_A DATA FIRST_RESID 2 DATA SEQUENCE cFXKTc 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 2 c HA 0.000 4.616 4.570 0.077 0.000 0.325 2 c C 0.000 174.199 174.090 0.181 0.000 1.270 2 c CA 0.000 56.386 56.329 0.094 0.000 1.963 2 c CB 0.000 42.544 42.510 0.056 0.000 2.134 6 T N 1.250 115.826 114.554 0.036 0.000 2.822 6 T HA -0.132 4.236 4.350 0.030 0.000 0.270 6 T C 1.023 175.741 174.700 0.029 0.000 1.064 6 T CA 1.123 63.246 62.100 0.039 0.000 1.131 6 T CB -0.131 68.774 68.868 0.061 0.000 0.858 6 T HN 0.181 8.452 8.240 0.051 0.000 0.483 7 c N 0.000 118.613 118.600 0.022 0.000 2.653 7 c HA 0.000 4.580 4.570 0.017 0.000 0.325 7 c CA 0.000 56.336 56.329 0.011 0.000 1.963 7 c CB 0.000 42.509 42.510 -0.002 0.000 2.134 7 c HN 0.000 8.203 8.230 0.019 0.039 0.568