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 1g9w_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPG 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 0.474 4.894 4.420 -0.000 0.000 0.269 2 P C 0.444 177.744 177.300 -0.000 0.000 1.215 2 P CA 0.058 63.158 63.100 -0.000 0.000 0.780 2 P CB 0.108 31.808 31.700 -0.000 0.000 0.898 3 G N 1.547 110.347 108.800 -0.000 0.000 2.651 3 G HA2 0.420 4.380 3.960 -0.000 0.000 0.260 3 G HA3 0.420 4.380 3.960 -0.000 0.000 0.260 3 G C -2.050 172.850 174.900 -0.000 0.000 1.216 3 G CA -0.784 44.316 45.100 -0.000 0.000 0.913 3 G HN 0.539 8.829 8.290 -0.000 0.000 0.535 4 P HA 0.367 4.787 4.420 -0.000 0.000 0.276 4 P C -2.458 174.842 177.300 -0.000 0.000 1.261 4 P CA -1.026 62.074 63.100 -0.000 0.000 0.800 4 P CB -0.209 31.491 31.700 -0.000 0.000 1.066 5 P HA 0.202 4.622 4.420 -0.000 0.000 0.268 5 P C 0.529 177.829 177.300 -0.000 0.000 1.208 5 P CA 0.016 63.116 63.100 -0.000 0.000 0.777 5 P CB -0.057 31.642 31.700 -0.000 0.000 0.875 6 G N 1.809 110.609 108.800 -0.000 0.000 2.653 6 G HA2 0.411 4.371 3.960 -0.000 0.000 0.265 6 G HA3 0.411 4.371 3.960 -0.000 0.000 0.265 6 G C -2.123 172.777 174.900 -0.000 0.000 1.237 6 G CA -0.761 44.339 45.100 -0.000 0.000 0.946 6 G HN 0.454 8.744 8.290 -0.000 0.000 0.522 7 P HA 0.344 4.764 4.420 -0.000 0.000 0.274 7 P C -2.435 174.865 177.300 -0.000 0.000 1.246 7 P CA -1.008 62.093 63.100 -0.000 0.000 0.795 7 P CB -0.273 31.427 31.700 -0.000 0.000 1.006 8 P HA 0.166 4.586 4.420 -0.000 0.000 0.268 8 P C 0.056 177.356 177.300 -0.000 0.000 1.208 8 P CA 0.042 63.142 63.100 -0.000 0.000 0.777 8 P CB 0.093 31.793 31.700 -0.000 0.000 0.875 9 G N 0.000 108.800 108.800 -0.000 0.000 5.446 9 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 9 G HN 0.000 8.290 8.290 -0.000 0.000 0.925