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 1itt_1_C DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGP 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 1 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 P HA 0.475 4.895 4.420 -0.000 0.000 0.269 2 P C 0.449 177.749 177.300 -0.000 0.000 1.215 2 P CA 0.083 63.183 63.100 -0.000 0.000 0.780 2 P CB 0.142 31.842 31.700 -0.000 0.000 0.898 3 G N 1.524 110.324 108.800 -0.000 0.000 2.621 3 G HA2 0.437 4.397 3.960 -0.000 0.000 0.271 3 G HA3 0.437 4.397 3.960 -0.000 0.000 0.271 3 G C -2.106 172.794 174.900 -0.000 0.000 1.236 3 G CA -0.825 44.275 45.100 -0.000 0.000 0.958 3 G HN 0.527 8.817 8.290 -0.000 0.000 0.512 4 P HA 0.342 4.762 4.420 -0.000 0.000 0.274 4 P C -2.430 174.870 177.300 -0.000 0.000 1.246 4 P CA -0.911 62.189 63.100 -0.000 0.000 0.795 4 P CB -0.096 31.604 31.700 -0.000 0.000 1.006 5 P HA 0.233 4.653 4.420 -0.000 0.000 0.269 5 P C 0.474 177.774 177.300 -0.000 0.000 1.215 5 P CA -0.055 63.045 63.100 -0.000 0.000 0.780 5 P CB 0.029 31.729 31.700 -0.000 0.000 0.898 6 G N 1.483 110.283 108.800 -0.000 0.000 2.621 6 G HA2 0.463 4.423 3.960 -0.000 0.000 0.271 6 G HA3 0.463 4.423 3.960 -0.000 0.000 0.271 6 G C -1.844 173.056 174.900 -0.000 0.000 1.236 6 G CA -0.714 44.386 45.100 -0.000 0.000 0.958 6 G HN 0.507 8.797 8.290 -0.000 0.000 0.512 7 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 7 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 7 P CB 0.000 31.700 31.700 -0.000 0.000 0.726