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 3fvh_1_B DATA FIRST_RESID 2 DATA SEQUENCE LHSXA 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 L HA 0.000 4.300 4.340 -0.066 0.000 0.249 2 L C 0.000 176.854 176.870 -0.027 0.000 1.165 2 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 2 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 3 H N -2.014 117.056 119.070 -0.000 0.000 3.014 3 H HA 0.572 5.128 4.556 -0.000 0.000 0.337 3 H C -0.641 174.687 175.328 -0.000 0.000 1.320 3 H CA -0.896 55.152 56.048 -0.000 0.000 1.128 3 H CB 0.585 30.347 29.762 -0.000 0.000 1.862 3 H HN 0.146 8.133 8.280 -0.488 0.000 0.536 6 A N 0.000 122.879 122.820 0.098 0.000 0.000 6 A HA 0.000 4.312 4.320 -0.013 0.000 0.000 6 A CA 0.000 52.050 52.037 0.022 0.000 0.000 6 A CB 0.000 18.993 19.000 -0.012 0.000 0.000 6 A HN 0.000 nan 8.150 nan 0.000 0.000