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 3f7o_1_Y DATA FIRST_RESID 2 DATA SEQUENCE AAPV 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 2 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 A N 0.204 123.024 122.820 -0.000 0.000 2.610 3 A HA 0.931 5.251 4.320 -0.000 0.000 0.291 3 A C -3.054 174.530 177.584 -0.000 0.000 1.086 3 A CA -0.817 51.220 52.037 -0.000 0.000 0.677 3 A CB 0.698 19.698 19.000 -0.000 0.000 1.278 3 A HN 1.105 9.255 8.150 -0.000 0.000 0.414 4 P HA 0.571 4.991 4.420 -0.000 0.000 0.284 4 P C -0.254 177.046 177.300 -0.000 0.000 1.253 4 P CA -0.163 62.937 63.100 -0.000 0.000 0.800 4 P CB 1.170 32.870 31.700 -0.000 0.000 0.961 5 V N 0.000 119.914 119.914 -0.000 0.000 2.409 5 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 5 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 5 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 5 V HN 0.000 8.190 8.190 -0.000 0.000 0.556