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 2er7_1_I DATA FIRST_RESID 2 DATA SEQUENCE HPFHXIH 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.348 175.328 0.033 0.000 0.993 2 H CA 0.000 56.054 56.048 0.010 0.000 1.023 2 H CB 0.000 29.782 29.762 0.033 0.000 1.292 3 P HA 0.368 nan 4.420 nan 0.000 0.276 3 P C -0.201 177.157 177.300 0.097 0.000 1.252 3 P CA -0.279 62.910 63.100 0.149 0.000 0.802 3 P CB 1.135 32.879 31.700 0.073 0.000 1.035 4 F N -0.019 119.977 119.950 0.076 0.000 2.458 4 F HA 0.444 4.970 4.527 -0.001 0.000 0.330 4 F C 0.961 176.856 175.800 0.158 0.000 1.082 4 F CA -0.086 57.973 58.000 0.098 0.000 0.995 4 F CB 1.565 40.611 39.000 0.077 0.000 1.170 4 F HN 0.424 nan 8.300 nan 0.000 0.478 8 H N 0.000 119.034 119.070 -0.060 0.000 2.539 8 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 8 H CA 0.000 56.020 56.048 -0.047 0.000 1.023 8 H CB 0.000 29.728 29.762 -0.056 0.000 1.292 8 H HN 0.000 nan 8.280 nan 0.000 0.496