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 3liy_1_J DATA FIRST_RESID 402 DATA SEQUENCE APQVXVMH 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 0.000 177.583 177.584 -0.002 0.000 1.274 402 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 402 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 403 P HA 0.096 nan 4.420 nan 0.000 0.267 403 P C -0.667 176.631 177.300 -0.003 0.000 1.200 403 P CA 0.470 63.569 63.100 -0.002 0.000 0.772 403 P CB 0.551 32.250 31.700 -0.002 0.000 0.855 404 Q N 0.746 120.544 119.800 -0.003 0.000 2.271 404 Q HA 0.485 4.825 4.340 -0.000 0.000 0.258 404 Q C -0.409 175.589 176.000 -0.004 0.000 0.936 404 Q CA -0.730 55.070 55.803 -0.004 0.000 0.909 404 Q CB 1.507 30.243 28.738 -0.003 0.000 1.253 404 Q HN 0.233 nan 8.270 nan 0.000 0.440 408 M N 4.533 124.020 119.600 -0.189 0.000 2.393 408 M HA 0.623 5.103 4.480 -0.000 0.000 0.299 408 M C -0.807 175.329 176.300 -0.274 0.000 1.103 408 M CA -0.598 54.607 55.300 -0.158 0.000 0.910 408 M CB 2.405 34.969 32.600 -0.060 0.000 1.659 408 M HN 0.739 nan 8.290 nan 0.000 0.445 409 H N 0.000 119.070 119.070 -0.000 0.000 2.539 409 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 409 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 409 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 409 H HN 0.000 nan 8.280 nan 0.000 0.496