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 3n9p_1_C DATA FIRST_RESID 23 DATA SEQUENCE KAARXSAPAS 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 23 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 23 K C 0.000 176.600 176.600 -0.000 0.000 0.988 23 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 23 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 24 A N 1.014 123.834 122.820 -0.000 0.000 3.318 24 A HA 0.639 4.959 4.320 -0.000 0.000 0.209 24 A C -1.076 176.508 177.584 -0.000 0.000 1.102 24 A CA 0.160 52.197 52.037 -0.000 0.000 1.128 24 A CB 0.717 19.716 19.000 -0.000 0.000 1.310 24 A HN 0.275 8.425 8.150 -0.000 0.000 0.726 25 A N 0.673 123.493 122.820 -0.000 0.000 2.938 25 A HA 0.796 5.116 4.320 -0.000 0.000 0.344 25 A C -0.008 177.576 177.584 -0.000 0.000 1.142 25 A CA -0.259 51.778 52.037 -0.000 0.000 0.841 25 A CB 0.222 19.223 19.000 -0.000 0.000 1.083 25 A HN 0.610 8.760 8.150 -0.000 0.000 0.479 29 A N 5.002 127.822 122.820 -0.000 0.000 3.005 29 A HA 0.652 4.972 4.320 -0.000 0.000 0.308 29 A C -2.588 174.996 177.584 -0.000 0.000 1.173 29 A CA -0.936 51.102 52.037 -0.000 0.000 0.796 29 A CB -0.184 18.817 19.000 -0.000 0.000 1.325 29 A HN 0.658 8.808 8.150 -0.000 0.000 0.467 30 P HA 0.340 4.760 4.420 -0.000 0.000 0.267 30 P C 0.446 177.746 177.300 -0.000 0.000 1.195 30 P CA 0.326 63.426 63.100 -0.000 0.000 0.773 30 P CB 0.764 32.464 31.700 -0.000 0.000 0.837 31 A N 0.878 123.698 122.820 -0.000 0.000 3.041 31 A HA 0.432 4.752 4.320 -0.000 0.000 0.307 31 A C 0.631 178.215 177.584 -0.000 0.000 1.116 31 A CA -0.195 51.842 52.037 -0.000 0.000 1.001 31 A CB -0.558 18.442 19.000 -0.000 0.000 1.112 31 A HN 0.540 8.690 8.150 -0.000 0.000 0.556 32 S N 0.000 115.700 115.700 -0.000 0.000 2.498 32 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 32 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 32 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 32 S HN 0.000 8.310 8.310 -0.000 0.000 0.517