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 2o1n_1_P DATA FIRST_RESID 1 DATA SEQUENCE AIAS 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 1 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 I N -1.269 119.301 120.570 -0.000 0.000 3.279 2 I HA 0.684 4.854 4.170 -0.000 0.000 0.315 2 I C 0.396 176.513 176.117 -0.000 0.000 1.187 2 I CA -0.319 60.981 61.300 -0.000 0.000 0.953 2 I CB 2.225 40.225 38.000 -0.000 0.000 1.279 2 I HN 0.975 9.185 8.210 -0.000 0.000 0.465 3 A N 0.993 123.813 122.820 -0.000 0.000 3.837 3 A HA 0.697 5.017 4.320 -0.000 0.000 0.167 3 A C 0.041 177.625 177.584 -0.000 0.000 0.997 3 A CA -0.142 51.895 52.037 -0.000 0.000 0.865 3 A CB 0.590 19.590 19.000 -0.000 0.000 1.484 3 A HN 0.623 8.773 8.150 -0.000 0.000 0.688 4 S N 0.000 115.700 115.700 -0.000 0.000 2.498 4 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 4 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 4 S HN 0.000 8.310 8.310 -0.000 0.000 0.517