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 1szd_1_B DATA FIRST_RESID 12 DATA SEQUENCE KGGAXRHR 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.597 176.600 -0.005 0.000 0.988 12 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 12 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 13 G N 0.283 109.080 108.800 -0.005 0.000 2.339 13 G HA2 0.028 3.988 3.960 0.000 0.000 0.209 13 G HA3 0.028 3.988 3.960 0.000 0.000 0.209 13 G C 0.678 175.574 174.900 -0.008 0.000 1.015 13 G CA 0.301 45.398 45.100 -0.006 0.000 0.635 13 G HN 1.158 nan 8.290 nan 0.000 0.499 14 G N -0.204 108.591 108.800 -0.008 0.000 2.660 14 G HA2 0.433 4.393 3.960 0.000 0.000 0.247 14 G HA3 0.433 4.393 3.960 0.000 0.000 0.247 14 G C 0.468 175.359 174.900 -0.014 0.000 1.328 14 G CA 0.999 46.093 45.100 -0.010 0.000 0.884 14 G HN 2.126 nan 8.290 nan 0.000 0.531 18 H N 1.338 120.408 119.070 -0.000 0.000 2.483 18 H HA 0.551 5.107 4.556 -0.000 0.000 0.338 18 H C 0.345 175.673 175.328 -0.000 0.000 1.152 18 H CA -0.088 55.960 56.048 -0.000 0.000 1.264 18 H CB 1.035 30.797 29.762 -0.000 0.000 1.510 18 H HN 0.461 nan 8.280 nan 0.000 0.530 19 R N 0.000 120.584 120.500 0.140 0.000 2.786 19 R HA 0.000 4.340 4.340 0.000 0.000 0.208 19 R CA 0.000 56.143 56.100 0.071 0.000 0.921 19 R CB 0.000 30.336 30.300 0.060 0.000 0.687 19 R HN 0.000 nan 8.270 nan 0.000 0.535