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 2xji_1_C DATA FIRST_RESID 2 DATA SEQUENCE GScYXXSc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 2 G C 0.000 174.950 174.900 0.083 0.000 0.946 2 G CA 0.000 45.150 45.100 0.083 0.000 0.502 3 S N -1.186 114.549 115.700 0.058 0.000 2.562 3 S HA 0.062 4.536 4.470 0.006 0.000 0.221 3 S C 1.493 176.130 174.600 0.062 0.000 0.975 3 S CA 1.288 59.518 58.200 0.050 0.000 0.918 3 S CB -0.686 62.532 63.200 0.031 0.000 0.772 3 S HN 1.685 nan 8.310 nan 0.000 0.531 4 c N -0.649 117.994 118.600 0.071 0.000 2.778 4 c HA 0.552 5.126 4.570 0.006 0.000 0.252 4 c C 0.476 174.607 174.090 0.069 0.000 1.693 4 c CA -1.827 54.537 56.329 0.058 0.000 1.724 4 c CB -2.516 40.009 42.510 0.025 0.000 3.153 4 c HN 0.464 nan 8.230 nan 0.000 0.493 9 c N 0.000 118.598 118.600 -0.003 0.000 2.653 9 c HA 0.000 4.574 4.570 0.006 0.000 0.325 9 c CA 0.000 56.331 56.329 0.002 0.000 1.963 9 c CB 0.000 42.514 42.510 0.007 0.000 2.134 9 c HN 0.000 nan 8.230 nan 0.000 0.568