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_B DATA FIRST_RESID 1 DATA SEQUENCE PGPPGPP 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 G N 1.052 109.852 108.800 -0.000 0.000 2.621 2 G HA2 0.594 4.554 3.960 -0.000 0.000 0.271 2 G HA3 0.594 4.554 3.960 -0.000 0.000 0.271 2 G C -2.125 172.775 174.900 -0.000 0.000 1.236 2 G CA -0.776 44.324 45.100 -0.000 0.000 0.958 2 G HN 0.524 8.814 8.290 -0.000 0.000 0.512 3 P HA 0.346 4.766 4.420 -0.000 0.000 0.274 3 P C -2.419 174.881 177.300 -0.000 0.000 1.246 3 P CA -1.003 62.097 63.100 -0.000 0.000 0.795 3 P CB -0.258 31.442 31.700 -0.000 0.000 1.006 4 P HA 0.210 4.630 4.420 -0.000 0.000 0.269 4 P C 0.553 177.853 177.300 -0.000 0.000 1.215 4 P CA -0.010 63.090 63.100 -0.000 0.000 0.780 4 P CB 0.079 31.779 31.700 -0.000 0.000 0.898 5 G N 2.043 110.843 108.800 -0.000 0.000 2.684 5 G HA2 0.385 4.345 3.960 -0.000 0.000 0.255 5 G HA3 0.385 4.345 3.960 -0.000 0.000 0.255 5 G C -2.078 172.822 174.900 -0.000 0.000 1.219 5 G CA -0.714 44.386 45.100 -0.000 0.000 0.901 5 G HN 0.463 8.753 8.290 -0.000 0.000 0.548 6 P HA 0.365 4.785 4.420 -0.000 0.000 0.276 6 P C -2.075 175.225 177.300 -0.000 0.000 1.252 6 P CA -0.949 62.151 63.100 -0.000 0.000 0.802 6 P CB -0.245 31.454 31.700 -0.000 0.000 1.035 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