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 1soc_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 4.622 4.570 0.087 0.000 0.325 2 c C 0.000 174.188 174.090 0.164 0.000 1.270 2 c CA 0.000 56.386 56.329 0.095 0.000 1.963 2 c CB 0.000 42.542 42.510 0.053 0.000 2.134 6 T N 4.129 118.723 114.554 0.067 0.000 3.474 6 T HA 0.094 4.484 4.350 0.067 0.000 0.270 6 T C -1.364 173.396 174.700 0.099 0.000 1.079 6 T CA 0.408 62.567 62.100 0.098 0.000 1.110 6 T CB -1.385 67.575 68.868 0.153 0.000 1.087 6 T HN -0.124 8.157 8.240 0.068 0.000 0.784 7 c N 0.000 118.635 118.600 0.059 0.000 2.653 7 c HA 0.000 4.610 4.570 0.067 0.000 0.325 7 c CA 0.000 56.359 56.329 0.050 0.000 1.963 7 c CB 0.000 42.530 42.510 0.033 0.000 2.134 7 c HN 0.000 8.214 8.230 0.044 0.042 0.568