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 1tze_1_I DATA FIRST_RESID 1 DATA SEQUENCE KPFXVNV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.669 176.600 0.114 0.000 0.988 1 K CA 0.000 56.330 56.287 0.071 0.000 0.838 1 K CB 0.000 32.532 32.500 0.053 0.000 1.064 2 P HA 0.203 nan 4.420 nan 0.000 0.269 2 P C -0.918 176.410 177.300 0.046 0.000 1.209 2 P CA -0.138 62.961 63.100 -0.002 0.000 0.776 2 P CB 0.071 31.724 31.700 -0.078 0.000 0.876 6 N N 0.801 119.526 118.700 0.042 0.000 2.235 6 N HA 0.208 4.948 4.740 -0.000 0.000 0.209 6 N C -0.120 175.407 175.510 0.029 0.000 1.122 6 N CA 0.288 53.356 53.050 0.029 0.000 0.845 6 N CB 1.372 39.869 38.487 0.017 0.000 1.004 6 N HN 0.404 nan 8.380 nan 0.000 0.499 7 V N 0.000 119.938 119.914 0.040 0.000 2.409 7 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 7 V CA 0.000 62.322 62.300 0.037 0.000 1.235 7 V CB 0.000 31.843 31.823 0.033 0.000 1.184 7 V HN 0.000 nan 8.190 nan 0.000 0.556