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 3m17_1_K DATA FIRST_RESID 1 DATA SEQUENCE RFXTGHFGXX YPC 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.346 176.300 0.077 0.000 0.893 1 R CA 0.000 56.208 56.100 0.180 0.000 0.921 1 R CB 0.000 30.355 30.300 0.092 0.000 0.687 5 G N 0.323 109.320 108.800 0.328 0.000 2.651 5 G HA2 0.362 4.322 3.960 0.001 0.000 0.260 5 G HA3 0.362 4.322 3.960 0.001 0.000 0.260 5 G C 0.601 175.521 174.900 0.033 0.000 1.216 5 G CA -0.000 45.176 45.100 0.128 0.000 0.913 5 G HN 1.100 nan 8.290 nan 0.000 0.535 6 H N -0.539 118.413 119.070 -0.196 0.000 2.421 6 H HA -0.023 4.533 4.556 0.001 0.000 0.298 6 H C 1.351 176.399 175.328 -0.466 0.000 1.087 6 H CA 1.642 57.458 56.048 -0.385 0.000 1.330 6 H CB -0.035 29.366 29.762 -0.602 0.000 1.388 6 H HN 0.337 nan 8.280 nan 0.000 0.526 7 F N -0.292 119.661 119.950 0.005 0.000 2.653 7 F HA 0.381 4.909 4.527 0.000 0.000 0.304 7 F C 1.362 177.182 175.800 0.033 0.000 1.092 7 F CA 0.571 58.558 58.000 -0.022 0.000 1.279 7 F CB 0.549 39.574 39.000 0.041 0.000 1.044 7 F HN 0.417 nan 8.300 nan 0.000 0.564 12 P HA 0.336 nan 4.420 nan 0.000 0.268 12 P C -0.673 176.485 177.300 -0.237 0.000 1.204 12 P CA 0.016 62.805 63.100 -0.518 0.000 0.768 12 P CB 0.410 31.880 31.700 -0.383 0.000 0.842 13 C N 0.000 119.141 119.300 -0.265 0.000 0.000 13 C HA 0.000 4.460 4.460 0.001 0.000 0.000 13 C CA 0.000 58.946 59.018 -0.120 0.000 0.000 13 C CB 0.000 27.713 27.740 -0.045 0.000 0.000 13 C HN 0.000 nan 8.230 nan 0.000 0.000