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 1yjp_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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 N N 0.872 119.571 118.700 -0.002 0.000 2.454 2 N HA 0.127 4.862 4.740 -0.008 0.000 0.254 2 N C -0.601 174.907 175.510 -0.004 0.000 1.228 2 N CA 0.396 53.445 53.050 -0.002 0.000 0.900 2 N CB 1.065 39.550 38.487 -0.003 0.000 1.089 2 N HN 0.545 nan 8.380 nan 0.000 0.449 3 N N 0.873 119.571 118.700 -0.002 0.000 2.372 3 N HA 0.103 4.838 4.740 -0.008 0.000 0.285 3 N C -1.534 173.970 175.510 -0.009 0.000 1.008 3 N CA -0.449 52.597 53.050 -0.005 0.000 0.880 3 N CB 1.202 39.691 38.487 0.004 0.000 1.239 3 N HN 0.399 nan 8.380 nan 0.000 0.484 4 Q N 2.677 122.461 119.800 -0.026 0.000 2.320 4 Q HA 0.314 4.649 4.340 -0.008 0.000 0.268 4 Q C -1.436 174.510 176.000 -0.090 0.000 1.023 4 Q CA -0.565 55.214 55.803 -0.040 0.000 0.744 4 Q CB 0.945 29.662 28.738 -0.035 0.000 1.246 4 Q HN 0.601 nan 8.270 nan 0.000 0.462 5 Q N 2.633 122.357 119.800 -0.126 0.000 2.322 5 Q HA 0.453 4.788 4.340 -0.008 0.000 0.265 5 Q C -0.984 174.777 176.000 -0.397 0.000 0.985 5 Q CA -0.644 54.961 55.803 -0.331 0.000 0.849 5 Q CB 1.663 30.126 28.738 -0.459 0.000 1.274 5 Q HN 0.459 nan 8.270 nan 0.000 0.449 6 N N 3.186 121.645 118.700 -0.401 0.000 2.626 6 N HA 0.215 4.950 4.740 -0.008 0.000 0.242 6 N C -1.165 174.191 175.510 -0.256 0.000 1.005 6 N CA -0.154 52.763 53.050 -0.222 0.000 0.905 6 N CB 0.804 39.224 38.487 -0.111 0.000 1.128 6 N HN 0.448 nan 8.380 nan 0.000 0.512 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