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_K DATA FIRST_RESID 763 DATA SEQUENCE DYVH 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 763 D HA 0.000 nan 4.640 nan 0.000 0.175 763 D C 0.000 176.078 176.300 -0.370 0.000 2.045 763 D CA 0.000 53.913 54.000 -0.145 0.000 0.868 763 D CB 0.000 40.746 40.800 -0.089 0.000 0.688 764 Y N -0.833 119.457 120.300 -0.018 0.000 2.705 764 Y HA 0.614 5.164 4.550 -0.000 0.000 0.332 764 Y C -0.398 175.467 175.900 -0.059 0.000 1.157 764 Y CA -1.154 56.943 58.100 -0.005 0.000 1.091 764 Y CB 1.210 39.703 38.460 0.054 0.000 1.301 764 Y HN 0.258 nan 8.280 nan 0.000 0.488 765 V N 1.374 121.412 119.914 0.208 0.000 2.953 765 V HA 0.340 4.460 4.120 -0.000 0.000 0.304 765 V C -0.752 175.500 176.094 0.263 0.000 1.073 765 V CA -0.027 62.336 62.300 0.105 0.000 1.064 765 V CB 0.745 32.632 31.823 0.107 0.000 1.047 765 V HN 0.826 nan 8.190 nan 0.000 0.478 766 H N 0.000 119.102 119.070 0.054 0.000 2.539 766 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 766 H CA 0.000 56.071 56.048 0.038 0.000 1.023 766 H CB 0.000 29.781 29.762 0.032 0.000 1.292 766 H HN 0.000 nan 8.280 nan 0.000 0.496