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 1a3i_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 0.465 4.885 4.420 -0.000 0.000 0.272 2 P C 0.383 177.683 177.300 -0.000 0.000 1.248 2 P CA 0.025 63.125 63.100 -0.000 0.000 0.799 2 P CB 0.017 31.717 31.700 -0.000 0.000 0.997 3 G N 0.042 108.842 108.800 -0.000 0.000 2.557 3 G HA2 0.525 4.485 3.960 -0.000 0.000 0.292 3 G HA3 0.525 4.485 3.960 -0.000 0.000 0.292 3 G C -2.264 172.636 174.900 -0.000 0.000 1.237 3 G CA -0.871 44.229 45.100 -0.000 0.000 0.978 3 G HN 0.522 8.812 8.290 -0.000 0.000 0.498 4 P HA 0.368 4.788 4.420 -0.000 0.000 0.276 4 P C -2.381 174.919 177.300 -0.000 0.000 1.252 4 P CA -0.901 62.199 63.100 -0.000 0.000 0.802 4 P CB 0.027 31.727 31.700 -0.000 0.000 1.035 5 P HA 0.157 4.577 4.420 -0.000 0.000 0.270 5 P C 0.399 177.699 177.300 -0.000 0.000 1.216 5 P CA 0.139 63.239 63.100 -0.000 0.000 0.788 5 P CB -0.124 31.576 31.700 -0.000 0.000 0.883 6 G N 0.399 109.199 108.800 -0.000 0.000 2.511 6 G HA2 0.548 4.508 3.960 -0.000 0.000 0.316 6 G HA3 0.548 4.508 3.960 -0.000 0.000 0.316 6 G C -2.295 172.605 174.900 -0.000 0.000 1.210 6 G CA -0.956 44.144 45.100 -0.000 0.000 0.969 6 G HN 0.480 8.770 8.290 -0.000 0.000 0.492 7 P HA 0.262 4.682 4.420 -0.000 0.000 0.271 7 P C -2.322 174.978 177.300 -0.000 0.000 1.233 7 P CA -0.615 62.485 63.100 -0.000 0.000 0.789 7 P CB -0.084 31.616 31.700 -0.000 0.000 0.951 8 P HA 0.248 4.668 4.420 -0.000 0.000 0.277 8 P C -0.497 176.803 177.300 -0.000 0.000 1.276 8 P CA -0.303 62.797 63.100 -0.000 0.000 0.788 8 P CB 0.143 31.843 31.700 -0.000 0.000 1.114 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