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 1qjb_1_S DATA FIRST_RESID 4 DATA SEQUENCE RSHXYPA 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.143 176.300 -0.263 0.000 0.893 4 R CA 0.000 56.014 56.100 -0.143 0.000 0.921 4 R CB 0.000 30.231 30.300 -0.115 0.000 0.687 5 S N 2.582 118.176 115.700 -0.177 0.000 2.562 5 S HA 0.161 4.631 4.470 0.000 0.000 0.281 5 S C 0.194 174.679 174.600 -0.191 0.000 1.333 5 S CA -0.263 57.840 58.200 -0.161 0.000 1.052 5 S CB 0.168 63.339 63.200 -0.048 0.000 0.884 5 S HN 0.367 nan 8.310 nan 0.000 0.506 9 P HA 0.629 nan 4.420 nan 0.000 0.269 9 P C -0.756 176.318 177.300 -0.377 0.000 1.215 9 P CA -0.268 62.227 63.100 -1.008 0.000 0.780 9 P CB 1.092 32.363 31.700 -0.714 0.000 0.898 10 A N 0.000 122.659 122.820 -0.268 0.000 2.254 10 A HA 0.000 4.320 4.320 0.000 0.000 0.244 10 A CA 0.000 51.989 52.037 -0.079 0.000 0.836 10 A CB 0.000 19.009 19.000 0.015 0.000 0.831 10 A HN 0.000 nan 8.150 nan 0.000 0.486