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 3dox_1_P DATA FIRST_RESID 1 DATA SEQUENCE SQNY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 Q N -0.130 119.647 119.800 -0.038 0.000 3.197 2 Q HA -0.097 4.243 4.340 -0.001 0.000 0.025 2 Q C -1.322 174.520 176.000 -0.264 0.000 1.701 2 Q CA 0.710 56.444 55.803 -0.116 0.000 0.234 2 Q CB -0.910 27.939 28.738 0.186 0.000 1.166 2 Q HN 0.827 nan 8.270 nan 0.000 0.321 3 N N 0.645 118.917 118.700 -0.715 0.000 5.024 3 N HA 0.236 4.976 4.740 -0.001 0.000 0.160 3 N C -2.014 173.021 175.510 -0.792 0.000 1.071 3 N CA -0.247 52.508 53.050 -0.492 0.000 1.071 3 N CB 0.609 38.938 38.487 -0.262 0.000 1.562 3 N HN 0.365 nan 8.380 nan 0.000 0.985 4 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 4 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 4 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 4 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 4 Y HN 0.000 nan 8.280 nan 0.000 0.758