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_M 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 0.000 176.262 176.300 -0.063 0.000 2.045 763 D CA 0.000 54.071 54.000 0.118 0.000 0.868 763 D CB 0.000 40.953 40.800 0.255 0.000 0.688 764 Y N 0.538 120.639 120.300 -0.331 0.000 2.403 764 Y HA 0.271 4.821 4.550 -0.000 0.000 0.323 764 Y C 0.789 176.350 175.900 -0.564 0.000 1.226 764 Y CA -0.557 57.343 58.100 -0.333 0.000 1.235 764 Y CB 1.534 39.877 38.460 -0.194 0.000 1.248 764 Y HN 0.193 nan 8.280 nan 0.000 0.489 765 V N 7.233 126.959 119.914 -0.313 0.000 2.756 765 V HA -0.151 3.969 4.120 -0.000 0.000 0.274 765 V C 0.049 176.075 176.094 -0.114 0.000 0.959 765 V CA 0.397 62.588 62.300 -0.182 0.000 1.172 765 V CB -1.289 30.489 31.823 -0.074 0.000 0.878 765 V HN 0.681 nan 8.190 nan 0.000 0.459 766 H N 0.000 119.100 119.070 0.051 0.000 2.539 766 H HA 0.000 4.556 4.556 0.000 0.000 0.296 766 H CA 0.000 56.076 56.048 0.047 0.000 1.023 766 H CB 0.000 29.782 29.762 0.033 0.000 1.292 766 H HN 0.000 nan 8.280 nan 0.000 0.496