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_D 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 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.948 174.900 0.080 0.000 0.946 2 G CA 0.000 45.145 45.100 0.074 0.000 0.502 3 S N -1.514 114.219 115.700 0.055 0.000 2.607 3 S HA 0.028 4.499 4.470 0.002 0.000 0.224 3 S C 1.530 176.165 174.600 0.059 0.000 0.969 3 S CA 1.431 59.659 58.200 0.047 0.000 0.927 3 S CB -0.883 62.334 63.200 0.029 0.000 0.772 3 S HN 1.715 nan 8.310 nan 0.000 0.533 4 c N -1.280 117.365 118.600 0.074 0.000 2.969 4 c HA 0.526 5.097 4.570 0.002 0.000 0.260 4 c C 0.580 174.719 174.090 0.081 0.000 1.618 4 c CA -1.765 54.601 56.329 0.061 0.000 1.774 4 c CB -2.469 40.059 42.510 0.030 0.000 3.063 4 c HN 0.489 nan 8.230 nan 0.000 0.506 9 c N 0.000 118.602 118.600 0.003 0.000 2.653 9 c HA 0.000 4.571 4.570 0.002 0.000 0.325 9 c CA 0.000 56.333 56.329 0.007 0.000 1.963 9 c CB 0.000 42.517 42.510 0.011 0.000 2.134 9 c HN 0.000 nan 8.230 nan 0.000 0.568