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 2omm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNNQQNY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 N N 0.636 119.332 118.700 -0.006 0.000 2.530 2 N HA 0.292 5.032 4.740 -0.000 0.000 0.277 2 N C -1.018 174.485 175.510 -0.011 0.000 1.168 2 N CA -0.233 52.813 53.050 -0.007 0.000 0.979 2 N CB 1.677 40.160 38.487 -0.007 0.000 1.141 2 N HN 0.463 nan 8.380 nan 0.000 0.459 3 N N 1.036 119.729 118.700 -0.011 0.000 2.407 3 N HA 0.069 4.809 4.740 -0.000 0.000 0.277 3 N C -1.473 174.022 175.510 -0.026 0.000 0.995 3 N CA -0.390 52.649 53.050 -0.018 0.000 0.903 3 N CB 1.170 39.652 38.487 -0.008 0.000 1.218 3 N HN 0.455 nan 8.380 nan 0.000 0.487 4 Q N 2.388 122.162 119.800 -0.044 0.000 2.331 4 Q HA 0.380 4.720 4.340 -0.000 0.000 0.267 4 Q C -1.374 174.556 176.000 -0.116 0.000 1.006 4 Q CA -0.586 55.180 55.803 -0.061 0.000 0.818 4 Q CB 1.035 29.742 28.738 -0.051 0.000 1.276 4 Q HN 0.556 nan 8.270 nan 0.000 0.450 5 Q N 3.105 122.805 119.800 -0.168 0.000 2.290 5 Q HA 0.407 4.747 4.340 -0.000 0.000 0.269 5 Q C -1.210 174.536 176.000 -0.423 0.000 1.016 5 Q CA -0.580 54.996 55.803 -0.379 0.000 0.754 5 Q CB 1.640 30.086 28.738 -0.487 0.000 1.247 5 Q HN 0.549 nan 8.270 nan 0.000 0.451 6 N N 3.560 122.033 118.700 -0.378 0.000 2.898 6 N HA 0.199 4.939 4.740 -0.000 0.000 0.245 6 N C -1.105 174.302 175.510 -0.172 0.000 1.185 6 N CA -0.096 52.834 53.050 -0.200 0.000 0.879 6 N CB 0.664 39.093 38.487 -0.098 0.000 1.157 6 N HN 0.409 nan 8.380 nan 0.000 0.503 7 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 7 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 7 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 7 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 7 Y HN 0.000 nan 8.280 nan 0.000 0.758