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 3hat_1_T DATA FIRST_RESID 304 DATA SEQUENCE GVR 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 304 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 304 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 304 G C 0.000 174.900 174.900 -0.000 0.000 0.946 304 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 305 V N 2.756 122.670 119.914 -0.000 0.000 2.452 305 V HA 0.363 4.483 4.120 -0.000 0.000 0.286 305 V C 0.833 176.927 176.094 -0.000 0.000 0.995 305 V CA -0.018 62.282 62.300 -0.000 0.000 1.116 305 V CB -0.364 31.459 31.823 -0.000 0.000 0.954 305 V HN 0.724 8.914 8.190 -0.000 0.000 0.473 306 R N 0.000 120.500 120.500 -0.000 0.000 2.786 306 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 306 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 306 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 306 R HN 0.000 8.270 8.270 -0.000 0.000 0.535