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 2azm_1_D DATA FIRST_RESID 138 DATA SEQUENCE AXQEY 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 138 A HA 0.000 nan 4.320 nan 0.000 0.244 138 A C 0.000 177.571 177.584 -0.022 0.000 1.274 138 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 138 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 141 E N 1.672 121.597 120.200 -0.459 0.000 2.222 141 E HA 0.607 4.957 4.350 0.000 0.000 0.272 141 E C -1.105 175.144 176.600 -0.585 0.000 0.982 141 E CA -0.473 55.718 56.400 -0.347 0.000 0.842 141 E CB 1.373 30.982 29.700 -0.152 0.000 1.144 141 E HN 0.403 nan 8.360 nan 0.000 0.397 142 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 142 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 142 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 142 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 142 Y HN 0.000 nan 8.280 nan 0.000 0.000