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 2b7f_1_I DATA FIRST_RESID 402 DATA SEQUENCE APQVXVMHP 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 402 A HA 0.000 nan 4.320 nan 0.000 0.244 402 A C 0.000 177.585 177.584 0.001 0.000 1.274 402 A CA 0.000 52.038 52.037 0.001 0.000 0.836 402 A CB 0.000 19.001 19.000 0.001 0.000 0.831 403 P HA 0.426 nan 4.420 nan 0.000 0.272 403 P C -0.737 176.564 177.300 0.002 0.000 1.223 403 P CA -0.016 63.085 63.100 0.002 0.000 0.784 403 P CB 0.509 32.210 31.700 0.002 0.000 0.923 404 Q N 0.151 119.952 119.800 0.002 0.000 2.230 404 Q HA 0.538 4.878 4.340 -0.000 0.000 0.253 404 Q C -0.513 175.489 176.000 0.003 0.000 0.919 404 Q CA -0.763 55.041 55.803 0.003 0.000 0.908 404 Q CB 1.925 30.665 28.738 0.003 0.000 1.245 404 Q HN 0.249 nan 8.270 nan 0.000 0.437 408 M N 3.374 123.005 119.600 0.051 0.000 2.598 408 M HA 0.607 5.087 4.480 -0.000 0.000 0.317 408 M C 0.172 176.548 176.300 0.126 0.000 1.179 408 M CA -0.626 54.718 55.300 0.072 0.000 0.936 408 M CB 2.240 34.868 32.600 0.047 0.000 1.713 408 M HN 0.759 nan 8.290 nan 0.000 0.460 409 H N 1.137 120.207 119.070 -0.000 0.000 2.103 409 H HA 0.287 4.843 4.556 -0.000 0.000 0.293 409 H C -1.391 173.937 175.328 -0.000 0.000 1.724 409 H CA -0.426 55.622 56.048 -0.000 0.000 1.448 409 H CB 0.199 29.962 29.762 -0.000 0.000 1.742 409 H HN 0.471 nan 8.280 nan 0.000 0.661 410 P HA 0.000 nan 4.420 nan 0.000 0.216 410 P CA 0.000 62.993 63.100 -0.179 0.000 0.800 410 P CB 0.000 31.661 31.700 -0.065 0.000 0.726