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 2wh0_1_R DATA FIRST_RESID 343 DATA SEQUENCE RSKXAXXXXX XXXXXXXXXX XXXALXF 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 343 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 343 R C 0.000 176.300 176.300 -0.000 0.000 0.893 343 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 343 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 344 S N 0.110 115.810 115.700 -0.000 0.000 2.713 344 S HA 0.926 5.396 4.470 -0.000 0.000 0.283 344 S C 0.630 175.230 174.600 -0.000 0.000 1.161 344 S CA 0.117 58.317 58.200 -0.000 0.000 0.999 344 S CB 0.633 63.833 63.200 -0.000 0.000 1.039 344 S HN 1.818 10.128 8.310 -0.000 0.000 0.548 369 F N 0.000 119.950 119.950 -0.000 0.000 2.286 369 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 369 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 369 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 369 F HN 0.000 8.300 8.300 -0.000 0.000 0.574