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 2wh0_1_Q DATA FIRST_RESID 343 DATA SEQUENCE RSKXAXXXXX XXXXXXXXXX XXKALXFDNR 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 343 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 343 R C 0.000 176.300 176.300 -0.000 0.000 0.893 343 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 343 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 344 S N 1.363 117.063 115.700 -0.000 0.000 2.580 344 S HA 0.458 4.928 4.470 -0.000 0.000 0.274 344 S C -0.003 174.597 174.600 -0.000 0.000 1.329 344 S CA -0.358 57.842 58.200 -0.000 0.000 1.036 344 S CB 1.099 64.299 63.200 -0.000 0.000 0.919 344 S HN 0.538 8.848 8.310 -0.000 0.000 0.515 366 A N 1.663 124.483 122.820 -0.000 0.000 2.309 366 A HA 0.766 5.086 4.320 -0.000 0.000 0.290 366 A C 0.415 177.999 177.584 -0.000 0.000 1.206 366 A CA -0.381 51.657 52.037 -0.000 0.000 0.850 366 A CB -0.054 18.946 19.000 -0.000 0.000 1.118 366 A HN 0.464 8.614 8.150 -0.000 0.000 0.523 370 D N 0.051 120.451 120.400 -0.000 0.000 2.158 370 D HA 0.251 4.891 4.640 -0.000 0.000 0.197 370 D C 1.609 177.909 176.300 -0.000 0.000 0.995 370 D CA 3.947 57.947 54.000 -0.000 0.000 0.846 370 D CB -0.947 39.853 40.800 -0.000 0.000 0.941 370 D HN 2.765 11.135 8.370 -0.000 0.000 0.456 371 N N -3.330 115.370 118.700 -0.000 0.000 2.994 371 N HA 0.352 5.092 4.740 -0.000 0.000 0.246 371 N C 0.786 176.296 175.510 -0.000 0.000 1.061 371 N CA 2.062 55.112 53.050 -0.000 0.000 0.845 371 N CB -2.371 36.116 38.487 -0.000 0.000 1.119 371 N HN 1.999 10.379 8.380 -0.000 0.000 0.551 372 R N 0.000 120.500 120.500 -0.000 0.000 2.786 372 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 372 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 372 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 372 R HN 0.000 8.270 8.270 -0.000 0.000 0.535