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 3fdm_1_F DATA FIRST_RESID 2 DATA SEQUENCE AXRXLXKXGD AFNR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 11 D N 1.783 122.228 120.400 0.075 0.000 2.219 11 D HA 0.114 4.754 4.640 -0.001 0.000 0.205 11 D C 2.536 178.873 176.300 0.062 0.000 0.970 11 D CA 1.278 55.312 54.000 0.056 0.000 0.851 11 D CB -0.156 40.666 40.800 0.036 0.000 0.943 11 D HN 0.414 nan 8.370 nan 0.000 0.488 12 A N -0.330 122.540 122.820 0.084 0.000 2.014 12 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 12 A C 1.707 179.376 177.584 0.141 0.000 1.163 12 A CA 0.496 52.589 52.037 0.092 0.000 0.652 12 A CB -0.536 18.520 19.000 0.092 0.000 0.808 12 A HN 0.207 nan 8.150 nan 0.000 0.449 13 F N 0.261 120.211 119.950 -0.000 0.000 2.749 13 F HA 0.273 4.800 4.527 -0.000 0.000 0.300 13 F C 0.664 176.464 175.800 -0.000 0.000 1.103 13 F CA -0.764 57.236 58.000 -0.000 0.000 1.342 13 F CB -0.124 38.876 39.000 -0.000 0.000 1.098 13 F HN 0.150 nan 8.300 nan 0.000 0.586 14 N N 1.771 120.482 118.700 0.018 0.000 2.492 14 N HA 0.171 4.910 4.740 -0.001 0.000 0.260 14 N C -0.427 175.018 175.510 -0.108 0.000 1.215 14 N CA 0.486 53.515 53.050 -0.036 0.000 0.923 14 N CB 0.497 38.988 38.487 0.006 0.000 1.092 14 N HN 0.224 nan 8.380 nan 0.000 0.448 15 R N 0.000 120.434 120.500 -0.109 0.000 2.786 15 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 15 R CA 0.000 56.031 56.100 -0.115 0.000 0.921 15 R CB 0.000 30.197 30.300 -0.172 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535