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 2aof_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 -0.126 4.294 4.420 -0.000 0.000 0.267 302 P C 0.022 177.322 177.300 -0.000 0.000 1.158 302 P CA 0.702 63.802 63.100 -0.000 0.000 0.756 302 P CB 0.527 32.227 31.700 -0.000 0.000 0.766 303 G N 2.506 111.306 108.800 -0.000 0.000 2.487 303 G HA2 0.445 4.405 3.960 -0.000 0.000 0.314 303 G HA3 0.445 4.405 3.960 -0.000 0.000 0.314 303 G C -0.538 174.362 174.900 -0.000 0.000 1.267 303 G CA -0.389 44.711 45.100 -0.000 0.000 0.937 303 G HN 0.407 8.697 8.290 -0.000 0.000 0.481 307 Q N 1.679 121.479 119.800 -0.000 0.000 2.288 307 Q HA 0.397 4.737 4.340 -0.000 0.000 0.256 307 Q C -0.743 175.257 176.000 -0.000 0.000 0.835 307 Q CA 0.312 56.115 55.803 -0.000 0.000 0.958 307 Q CB 1.067 29.805 28.738 -0.000 0.000 1.125 307 Q HN 0.747 9.017 8.270 -0.000 0.000 0.513 308 S N -0.048 115.652 115.700 -0.000 0.000 2.627 308 S HA 0.646 5.116 4.470 -0.000 0.000 0.283 308 S C -0.457 174.143 174.600 -0.000 0.000 1.127 308 S CA -0.589 57.611 58.200 -0.000 0.000 0.863 308 S CB 1.674 64.874 63.200 -0.000 0.000 1.121 308 S HN 0.119 8.429 8.310 -0.000 0.000 0.479 309 R N 0.190 120.690 120.500 -0.000 0.000 2.548 309 R HA 0.268 4.608 4.340 -0.000 0.000 0.449 309 R C -2.760 173.540 176.300 -0.000 0.000 0.928 309 R CA -1.401 54.699 56.100 -0.000 0.000 1.107 309 R CB -0.914 29.386 30.300 -0.000 0.000 1.557 309 R HN 0.406 8.676 8.270 -0.000 0.000 0.584 310 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