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 2qll_1_B DATA FIRST_RESID 281 DATA SEQUENCE GPYY 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 281 G HA2 0.000 nan 3.960 nan 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G C 0.000 174.885 174.900 -0.024 0.000 0.946 281 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 282 P HA 0.208 nan 4.420 nan 0.000 0.261 282 P C -1.384 175.827 177.300 -0.148 0.000 1.165 282 P CA 0.113 63.145 63.100 -0.112 0.000 0.759 282 P CB 0.265 31.821 31.700 -0.240 0.000 0.772 283 Y N 3.361 123.556 120.300 -0.175 0.000 2.426 283 Y HA 0.304 4.854 4.550 -0.000 0.000 0.325 283 Y C -0.589 175.319 175.900 0.015 0.000 0.989 283 Y CA -1.072 56.952 58.100 -0.126 0.000 1.284 283 Y CB 0.273 38.705 38.460 -0.048 0.000 1.104 283 Y HN 0.254 nan 8.280 nan 0.000 0.481 284 Y N 0.000 120.087 120.300 -0.355 0.000 2.660 284 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 284 Y CA 0.000 57.929 58.100 -0.285 0.000 1.940 284 Y CB 0.000 38.345 38.460 -0.192 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758