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 2aoi_1_C DATA FIRST_RESID 301 DATA SEQUENCE RPGNXLQSRP 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 301 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 301 R C 0.000 176.300 176.300 -0.000 0.000 0.893 301 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 301 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 302 P HA -0.252 4.168 4.420 -0.000 0.000 0.299 302 P C -0.118 177.182 177.300 -0.000 0.000 1.969 302 P CA 2.801 65.901 63.100 -0.000 0.000 1.765 302 P CB -0.022 31.678 31.700 -0.000 0.000 0.239 303 G N -1.414 107.386 108.800 -0.000 0.000 2.859 303 G HA2 0.011 3.971 3.960 -0.000 0.000 0.251 303 G HA3 0.011 3.971 3.960 -0.000 0.000 0.251 303 G C -0.650 174.250 174.900 -0.000 0.000 0.978 303 G CA -0.281 44.819 45.100 -0.000 0.000 1.270 303 G HN 0.560 8.850 8.290 -0.000 0.000 0.601 307 Q N 2.096 121.896 119.800 -0.000 0.000 2.429 307 Q HA 0.462 4.802 4.340 -0.000 0.000 0.247 307 Q C -1.446 174.554 176.000 -0.000 0.000 0.915 307 Q CA 0.421 56.224 55.803 -0.000 0.000 0.971 307 Q CB 1.994 30.732 28.738 -0.000 0.000 1.468 307 Q HN 0.843 9.113 8.270 -0.000 0.000 0.439 308 S N 2.622 118.322 115.700 -0.000 0.000 2.578 308 S HA 0.232 4.702 4.470 -0.000 0.000 0.231 308 S C 0.586 175.186 174.600 -0.000 0.000 0.994 308 S CA -0.467 57.733 58.200 -0.000 0.000 0.956 308 S CB 0.129 63.329 63.200 -0.000 0.000 0.870 308 S HN 0.632 8.942 8.310 -0.000 0.000 0.494 309 R N 1.081 121.581 120.500 -0.000 0.000 2.549 309 R HA 0.611 4.951 4.340 -0.000 0.000 0.267 309 R C -3.059 173.241 176.300 -0.000 0.000 1.045 309 R CA -1.860 54.240 56.100 -0.000 0.000 1.115 309 R CB -0.293 30.007 30.300 -0.000 0.000 1.121 309 R HN -0.078 8.192 8.270 -0.000 0.000 0.543 310 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 310 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 310 P CB 0.000 31.700 31.700 -0.000 0.000 0.726