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 1e8n_1_I DATA FIRST_RESID 723 DATA SEQUENCE GFGPFG 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 723 G HA2 0.000 nan 3.960 nan 0.000 0.244 723 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 723 G C 0.000 175.014 174.900 0.189 0.000 0.946 723 G CA 0.000 45.259 45.100 0.265 0.000 0.502 724 F N 1.321 121.302 119.950 0.052 0.000 2.639 724 F HA 0.570 5.097 4.527 0.000 0.000 0.300 724 F C 0.998 176.592 175.800 -0.345 0.000 1.109 724 F CA -1.132 56.803 58.000 -0.109 0.000 1.335 724 F CB 0.238 39.206 39.000 -0.053 0.000 1.014 724 F HN 0.510 nan 8.300 nan 0.000 0.537 725 G N 1.355 109.550 108.800 -1.007 0.000 2.528 725 G HA2 0.471 4.431 3.960 0.000 0.000 0.289 725 G HA3 0.471 4.431 3.960 0.000 0.000 0.289 725 G C -2.475 171.715 174.900 -1.182 0.000 1.192 725 G CA -1.675 42.635 45.100 -1.315 0.000 0.921 725 G HN 0.048 nan 8.290 nan 0.000 0.512 726 P HA 0.199 nan 4.420 nan 0.000 0.231 726 P C -0.148 177.049 177.300 -0.170 0.000 1.811 726 P CA -0.355 62.566 63.100 -0.299 0.000 1.051 726 P CB 0.065 31.676 31.700 -0.149 0.000 1.951 727 F N 1.252 121.191 119.950 -0.018 0.000 2.335 727 F HA 0.281 4.808 4.527 0.000 0.000 0.296 727 F C 1.913 177.705 175.800 -0.013 0.000 1.091 727 F CA 0.855 58.841 58.000 -0.023 0.000 1.399 727 F CB -0.972 38.009 39.000 -0.032 0.000 1.067 727 F HN 0.370 nan 8.300 nan 0.000 0.520 728 G N 0.000 108.893 108.800 0.156 0.000 5.446 728 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 728 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 728 G CA 0.000 45.155 45.100 0.092 0.000 0.502 728 G HN 0.000 nan 8.290 nan 0.000 0.925