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 2ol9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNQNNF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 N N 1.787 120.483 118.700 -0.006 0.000 2.225 2 N HA 0.434 5.094 4.740 -0.134 0.000 0.298 2 N C -1.364 174.137 175.510 -0.015 0.000 1.076 2 N CA -0.602 52.441 53.050 -0.013 0.000 0.792 2 N CB 2.169 40.651 38.487 -0.008 0.000 1.498 2 N HN 0.637 nan 8.380 nan 0.000 0.474 3 Q N 1.619 121.401 119.800 -0.031 0.000 2.304 3 Q HA 0.368 4.628 4.340 -0.134 0.000 0.270 3 Q C -1.595 174.353 176.000 -0.087 0.000 1.035 3 Q CA -0.675 55.103 55.803 -0.040 0.000 0.781 3 Q CB 1.351 30.068 28.738 -0.035 0.000 1.261 3 Q HN 0.422 nan 8.270 nan 0.000 0.444 4 N N 3.236 121.869 118.700 -0.111 0.000 2.408 4 N HA 0.362 5.022 4.740 -0.134 0.000 0.280 4 N C -1.358 173.976 175.510 -0.294 0.000 1.002 4 N CA -0.425 52.450 53.050 -0.291 0.000 0.907 4 N CB 1.185 39.452 38.487 -0.367 0.000 1.161 4 N HN 0.512 nan 8.380 nan 0.000 0.488 5 N N 2.909 121.401 118.700 -0.347 0.000 2.626 5 N HA 0.275 4.934 4.740 -0.134 0.000 0.242 5 N C -0.405 174.972 175.510 -0.222 0.000 1.005 5 N CA -0.235 52.705 53.050 -0.183 0.000 0.905 5 N CB 0.796 39.223 38.487 -0.099 0.000 1.128 5 N HN 0.309 nan 8.380 nan 0.000 0.512 6 F N 0.000 119.950 119.950 -0.000 0.000 2.286 6 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 6 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 6 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 6 F HN 0.000 nan 8.300 nan 0.000 0.574