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 3f9y_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 0.000 176.608 176.600 0.014 0.000 0.988 16 K CA 0.000 56.295 56.287 0.013 0.000 0.838 16 K CB 0.000 32.512 32.500 0.020 0.000 1.064 17 R N 1.192 121.688 120.500 -0.006 0.000 2.536 17 R HA 0.709 5.054 4.340 0.009 0.000 0.279 17 R C 0.292 176.584 176.300 -0.014 0.000 1.001 17 R CA -0.743 55.328 56.100 -0.049 0.000 1.027 17 R CB 0.954 31.204 30.300 -0.083 0.000 1.096 17 R HN 0.911 nan 8.270 nan 0.000 0.502 18 H N -0.614 118.456 119.070 -0.000 0.000 2.676 18 H HA 0.593 5.149 4.556 -0.000 0.000 0.352 18 H C -0.449 174.879 175.328 -0.000 0.000 1.193 18 H CA -1.025 55.023 56.048 -0.000 0.000 1.243 18 H CB 1.197 30.959 29.762 -0.000 0.000 1.751 18 H HN 0.342 nan 8.280 nan 0.000 0.567 22 L N 5.293 126.524 121.223 0.013 0.000 2.342 22 L HA 0.742 5.087 4.340 0.009 0.000 0.285 22 L C 0.801 177.676 176.870 0.007 0.000 1.095 22 L CA 0.780 55.626 54.840 0.009 0.000 0.843 22 L CB 0.582 42.646 42.059 0.008 0.000 1.201 22 L HN 0.955 nan 8.230 nan 0.000 0.445 23 R N 0.000 120.504 120.500 0.006 0.000 2.786 23 R HA 0.000 4.346 4.340 0.009 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