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 1ab9_1_D DATA FIRST_RESID 300 DATA SEQUENCE TPGVY 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 300 T HA 0.000 nan 4.350 nan 0.000 0.228 300 T C 0.000 174.704 174.700 0.006 0.000 1.109 300 T CA 0.000 62.105 62.100 0.008 0.000 1.349 300 T CB 0.000 68.874 68.868 0.010 0.000 0.612 301 P HA 0.660 nan 4.420 nan 0.000 0.324 301 P C 0.629 177.955 177.300 0.043 0.000 1.409 301 P CA 0.514 63.661 63.100 0.077 0.000 1.240 301 P CB 1.641 33.370 31.700 0.047 0.000 1.872 302 G N 1.040 109.847 108.800 0.013 0.000 5.229 302 G HA2 -0.259 3.701 3.960 0.000 0.000 0.250 302 G HA3 -0.259 3.701 3.960 0.000 0.000 0.250 302 G C 0.053 174.892 174.900 -0.102 0.000 1.380 302 G CA 0.452 45.523 45.100 -0.048 0.000 0.933 302 G HN 0.929 nan 8.290 nan 0.000 0.731 303 V N -1.019 118.874 119.914 -0.034 0.000 2.539 303 V HA 0.833 4.953 4.120 0.000 0.000 0.292 303 V C 0.356 176.518 176.094 0.113 0.000 1.045 303 V CA -1.639 60.644 62.300 -0.028 0.000 0.945 303 V CB 1.291 33.112 31.823 -0.004 0.000 0.993 303 V HN 0.515 nan 8.190 nan 0.000 0.464 304 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 304 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 304 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 304 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 304 Y HN 0.000 nan 8.280 nan 0.000 0.000