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 2olx_1_A DATA FIRST_RESID 1 DATA SEQUENCE NNQQ 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 N N 1.460 120.160 118.700 -0.000 0.000 2.372 2 N HA 0.315 5.055 4.740 -0.000 0.000 0.285 2 N C -1.018 174.492 175.510 -0.000 0.000 1.008 2 N CA -0.271 52.779 53.050 -0.000 0.000 0.880 2 N CB 2.251 40.738 38.487 -0.000 0.000 1.239 2 N HN 0.497 8.877 8.380 -0.000 0.000 0.484 3 Q N 1.885 121.686 119.800 -0.000 0.000 2.285 3 Q HA 0.347 4.687 4.340 -0.000 0.000 0.269 3 Q C -1.437 174.563 176.000 -0.000 0.000 1.030 3 Q CA -0.565 55.238 55.803 -0.000 0.000 0.788 3 Q CB 1.790 30.528 28.738 -0.000 0.000 1.266 3 Q HN 0.706 8.976 8.270 -0.000 0.000 0.438 4 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 4 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 4 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 4 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 4 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481