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_C DATA FIRST_RESID 61 DATA SEQUENCE PPGPPG 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 61 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 61 P C 0.000 177.300 177.300 -0.000 0.000 1.155 61 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 61 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 62 P HA 0.452 4.872 4.420 -0.000 0.000 0.268 62 P C 0.489 177.789 177.300 -0.000 0.000 1.208 62 P CA 0.102 63.202 63.100 -0.000 0.000 0.777 62 P CB 0.071 31.771 31.700 -0.000 0.000 0.875 63 G N 1.624 110.424 108.800 -0.000 0.000 2.653 63 G HA2 0.405 4.365 3.960 -0.000 0.000 0.265 63 G HA3 0.405 4.365 3.960 -0.000 0.000 0.265 63 G C -2.063 172.837 174.900 -0.000 0.000 1.237 63 G CA -0.798 44.303 45.100 -0.000 0.000 0.946 63 G HN 0.534 8.824 8.290 -0.000 0.000 0.522 64 P HA 0.338 4.758 4.420 -0.000 0.000 0.276 64 P C -2.392 174.908 177.300 -0.000 0.000 1.252 64 P CA -0.983 62.117 63.100 -0.000 0.000 0.802 64 P CB -0.211 31.489 31.700 -0.000 0.000 1.035 65 P HA 0.167 4.587 4.420 -0.000 0.000 0.269 65 P C 0.087 177.387 177.300 -0.000 0.000 1.209 65 P CA 0.036 63.136 63.100 -0.000 0.000 0.776 65 P CB 0.078 31.778 31.700 -0.000 0.000 0.876 66 G N 0.000 108.800 108.800 -0.000 0.000 5.446 66 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 66 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 66 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 66 G HN 0.000 8.290 8.290 -0.000 0.000 0.925