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_F 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 0.000 176.611 176.600 0.019 0.000 0.988 16 K CA 0.000 56.298 56.287 0.018 0.000 0.838 16 K CB 0.000 32.506 32.500 0.009 0.000 1.064 17 R N 1.242 121.745 120.500 0.005 0.000 2.589 17 R HA 0.626 4.973 4.340 0.011 0.000 0.293 17 R C -0.435 175.865 176.300 -0.002 0.000 0.963 17 R CA -0.787 55.292 56.100 -0.035 0.000 0.905 17 R CB 1.310 31.570 30.300 -0.068 0.000 1.144 17 R HN 0.719 nan 8.270 nan 0.000 0.459 18 H N -0.242 118.828 119.070 -0.000 0.000 2.630 18 H HA 0.576 5.132 4.556 -0.000 0.000 0.343 18 H C -0.361 174.967 175.328 -0.000 0.000 1.232 18 H CA -0.942 55.106 56.048 -0.000 0.000 1.294 18 H CB 1.230 30.992 29.762 -0.000 0.000 1.746 18 H HN 0.302 nan 8.280 nan 0.000 0.593 22 L N 5.658 126.889 121.223 0.013 0.000 2.410 22 L HA 0.562 4.908 4.340 0.011 0.000 0.273 22 L C 0.395 177.270 176.870 0.008 0.000 1.144 22 L CA 1.009 55.855 54.840 0.010 0.000 0.863 22 L CB 0.206 42.270 42.059 0.008 0.000 1.140 22 L HN 0.726 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 4.347 4.340 0.011 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