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_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 0.392 nan 4.420 nan 0.000 0.268 403 P C -0.508 176.793 177.300 0.002 0.000 1.208 403 P CA -0.008 63.093 63.100 0.001 0.000 0.777 403 P CB 0.387 32.087 31.700 0.001 0.000 0.875 404 Q N 0.419 120.220 119.800 0.002 0.000 2.271 404 Q HA 0.529 4.869 4.340 -0.000 0.000 0.258 404 Q C -0.767 175.235 176.000 0.002 0.000 0.936 404 Q CA -0.705 55.100 55.803 0.002 0.000 0.909 404 Q CB 1.606 30.345 28.738 0.002 0.000 1.253 404 Q HN 0.248 nan 8.270 nan 0.000 0.440 408 M N 4.498 124.131 119.600 0.054 0.000 2.311 408 M HA 0.523 5.003 4.480 -0.000 0.000 0.325 408 M C -0.436 175.929 176.300 0.109 0.000 1.061 408 M CA -0.486 54.853 55.300 0.065 0.000 0.957 408 M CB 1.886 34.506 32.600 0.033 0.000 1.646 408 M HN 0.807 nan 8.290 nan 0.000 0.434 409 H N 4.169 123.239 119.070 -0.000 0.000 2.317 409 H HA 0.409 4.965 4.556 -0.000 0.000 0.231 409 H C -2.342 172.986 175.328 -0.000 0.000 1.442 409 H CA -1.409 54.639 56.048 -0.000 0.000 1.336 409 H CB 0.341 30.103 29.762 -0.000 0.000 1.533 409 H HN 0.597 nan 8.280 nan 0.000 0.522 410 P HA 0.000 nan 4.420 nan 0.000 0.216 410 P CA 0.000 62.967 63.100 -0.222 0.000 0.800 410 P CB 0.000 31.640 31.700 -0.100 0.000 0.726