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_A DATA FIRST_RESID 1 DATA SEQUENCE GPPGPPG 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 P HA 0.526 4.946 4.420 -0.000 0.000 0.274 2 P C -2.325 174.975 177.300 -0.000 0.000 1.246 2 P CA -0.808 62.292 63.100 -0.000 0.000 0.795 2 P CB -0.199 31.501 31.700 -0.000 0.000 1.006 3 P HA 0.210 4.630 4.420 -0.000 0.000 0.270 3 P C 0.374 177.674 177.300 -0.000 0.000 1.223 3 P CA -0.115 62.985 63.100 -0.000 0.000 0.785 3 P CB 0.190 31.890 31.700 -0.000 0.000 0.923 4 G N 1.600 110.400 108.800 -0.000 0.000 2.651 4 G HA2 0.454 4.414 3.960 -0.000 0.000 0.260 4 G HA3 0.454 4.414 3.960 -0.000 0.000 0.260 4 G C -2.112 172.788 174.900 -0.000 0.000 1.216 4 G CA -0.747 44.353 45.100 -0.000 0.000 0.913 4 G HN 0.484 8.774 8.290 -0.000 0.000 0.535 5 P HA 0.414 4.834 4.420 -0.000 0.000 0.278 5 P C -2.505 174.795 177.300 -0.000 0.000 1.266 5 P CA -1.180 61.920 63.100 -0.000 0.000 0.807 5 P CB -0.162 31.538 31.700 -0.000 0.000 1.094 6 P HA 0.205 4.625 4.420 -0.000 0.000 0.269 6 P C 0.008 177.308 177.300 -0.000 0.000 1.215 6 P CA 0.025 63.125 63.100 -0.000 0.000 0.780 6 P CB 0.064 31.764 31.700 -0.000 0.000 0.898 7 G N 0.000 108.800 108.800 -0.000 0.000 5.446 7 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 7 G HN 0.000 8.290 8.290 -0.000 0.000 0.925