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 1x27_1_L DATA FIRST_RESID 761 DATA SEQUENCE DXDYVH 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 761 D HA 0.000 nan 4.640 nan 0.000 0.175 761 D C 0.000 176.303 176.300 0.005 0.000 2.045 761 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 761 D CB 0.000 40.801 40.800 0.002 0.000 0.688 764 Y N 0.492 120.809 120.300 0.029 0.000 2.757 764 Y HA -0.023 4.527 4.550 -0.000 0.000 0.344 764 Y C 1.125 177.050 175.900 0.041 0.000 1.263 764 Y CA 0.212 58.328 58.100 0.027 0.000 1.493 764 Y CB 0.903 39.377 38.460 0.024 0.000 1.342 764 Y HN 0.009 nan 8.280 nan 0.000 0.627 765 V N 5.168 124.886 119.914 -0.327 0.000 3.032 765 V HA -0.009 4.111 4.120 0.000 0.000 0.307 765 V C -0.350 175.688 176.094 -0.094 0.000 1.097 765 V CA 0.268 62.405 62.300 -0.271 0.000 1.191 765 V CB 0.215 31.791 31.823 -0.412 0.000 0.964 765 V HN 0.952 nan 8.190 nan 0.000 0.494 766 H N 0.000 119.027 119.070 -0.072 0.000 2.539 766 H HA 0.000 4.556 4.556 0.000 0.000 0.296 766 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 766 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 766 H HN 0.000 nan 8.280 nan 0.000 0.496