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 2wok_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPPGFXXXR 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.294 176.300 -0.010 0.000 0.893 1 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 1 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 2 P HA 0.441 nan 4.420 nan 0.000 0.278 2 P C -2.329 174.930 177.300 -0.069 0.000 1.266 2 P CA -0.998 62.100 63.100 -0.004 0.000 0.807 2 P CB 0.097 31.822 31.700 0.041 0.000 1.094 3 P HA 0.113 nan 4.420 nan 0.000 0.279 3 P C 0.853 177.887 177.300 -0.443 0.000 1.282 3 P CA -0.281 62.625 63.100 -0.324 0.000 0.788 3 P CB 0.288 31.704 31.700 -0.473 0.000 1.139 4 G N -0.601 107.904 108.800 -0.491 0.000 2.808 4 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.211 4 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.211 4 G C 0.078 174.829 174.900 -0.248 0.000 1.364 4 G CA 0.383 45.289 45.100 -0.324 0.000 0.824 4 G HN 0.617 nan 8.290 nan 0.000 0.630 9 R N 0.000 120.495 120.500 -0.008 0.000 2.786 9 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 9 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 9 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 9 R HN 0.000 nan 8.270 nan 0.000 0.535