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_X 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 0.629 123.449 122.820 -0.000 0.000 2.556 3 A HA 0.966 5.286 4.320 -0.000 0.000 0.294 3 A C -2.867 174.717 177.584 -0.000 0.000 1.091 3 A CA -1.176 50.861 52.037 -0.000 0.000 0.704 3 A CB 0.792 19.792 19.000 -0.000 0.000 1.300 3 A HN 0.971 9.121 8.150 -0.000 0.000 0.406 4 P HA 0.516 4.936 4.420 -0.000 0.000 0.275 4 P C -0.231 177.069 177.300 -0.000 0.000 1.228 4 P CA -0.109 62.991 63.100 -0.000 0.000 0.786 4 P CB 1.038 32.738 31.700 -0.000 0.000 0.927 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