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 3f9x_1_H DATA FIRST_RESID 16 DATA SEQUENCE KRHRXVLR 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.608 176.600 0.014 0.000 0.988 16 K CA 0.000 56.294 56.287 0.012 0.000 0.838 16 K CB 0.000 32.512 32.500 0.021 0.000 1.064 17 R N 1.530 122.026 120.500 -0.006 0.000 2.474 17 R HA 0.355 4.695 4.340 0.000 0.000 0.295 17 R C 0.167 176.458 176.300 -0.015 0.000 0.980 17 R CA -0.898 55.171 56.100 -0.052 0.000 0.934 17 R CB 0.800 31.050 30.300 -0.084 0.000 1.101 17 R HN 0.576 nan 8.270 nan 0.000 0.469 18 H N -0.142 118.928 119.070 -0.000 0.000 2.530 18 H HA 0.560 5.116 4.556 -0.000 0.000 0.342 18 H C -0.281 175.047 175.328 -0.000 0.000 1.312 18 H CA -0.913 55.135 56.048 -0.000 0.000 1.376 18 H CB 1.037 30.799 29.762 -0.000 0.000 1.692 18 H HN 0.357 nan 8.280 nan 0.000 0.622 22 L N 7.653 128.883 121.223 0.013 0.000 2.433 22 L HA 0.579 4.919 4.340 0.000 0.000 0.275 22 L C 0.450 177.325 176.870 0.008 0.000 1.128 22 L CA 0.891 55.736 54.840 0.010 0.000 0.875 22 L CB 0.245 42.308 42.059 0.008 0.000 1.171 22 L HN 0.760 nan 8.230 nan 0.000 0.463 23 R N 0.000 120.504 120.500 0.007 0.000 2.786 23 R HA 0.000 4.340 4.340 0.000 0.000 0.208 23 R CA 0.000 56.103 56.100 0.005 0.000 0.921 23 R CB 0.000 30.303 30.300 0.004 0.000 0.687 23 R HN 0.000 nan 8.270 nan 0.000 0.535