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_F 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 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.954 174.900 0.090 0.000 0.946 2 G CA 0.000 45.152 45.100 0.087 0.000 0.502 3 S N -1.426 114.311 115.700 0.061 0.000 2.561 3 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 3 S C 1.494 176.128 174.600 0.056 0.000 0.977 3 S CA 1.449 59.679 58.200 0.050 0.000 0.926 3 S CB -0.818 62.401 63.200 0.031 0.000 0.769 3 S HN 1.708 nan 8.310 nan 0.000 0.533 4 c N -0.928 117.711 118.600 0.065 0.000 2.859 4 c HA 0.545 5.115 4.570 -0.000 0.000 0.256 4 c C 0.423 174.544 174.090 0.050 0.000 1.660 4 c CA -1.788 54.568 56.329 0.045 0.000 1.755 4 c CB -2.522 39.995 42.510 0.013 0.000 3.127 4 c HN 0.475 nan 8.230 nan 0.000 0.494 9 c N 0.000 118.595 118.600 -0.008 0.000 2.653 9 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 9 c CA 0.000 56.329 56.329 -0.001 0.000 1.963 9 c CB 0.000 42.512 42.510 0.003 0.000 2.134 9 c HN 0.000 nan 8.230 nan 0.000 0.568