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_D 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 -0.006 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 11 D N 1.835 122.280 120.400 0.075 0.000 2.123 11 D HA -0.010 4.630 4.640 0.001 0.000 0.196 11 D C 2.697 179.042 176.300 0.075 0.000 0.992 11 D CA 1.598 55.635 54.000 0.062 0.000 0.833 11 D CB -0.369 40.454 40.800 0.038 0.000 0.954 11 D HN 0.403 nan 8.370 nan 0.000 0.455 12 A N -0.123 122.751 122.820 0.090 0.000 2.019 12 A HA -0.158 4.162 4.320 0.001 0.000 0.219 12 A C 1.776 179.457 177.584 0.162 0.000 1.164 12 A CA 0.746 52.843 52.037 0.101 0.000 0.644 12 A CB -0.678 18.378 19.000 0.094 0.000 0.805 12 A HN 0.216 nan 8.150 nan 0.000 0.449 13 F N 0.265 120.215 119.950 -0.000 0.000 2.765 13 F HA 0.257 4.784 4.527 -0.000 0.000 0.302 13 F C 0.597 176.397 175.800 -0.000 0.000 1.111 13 F CA -0.880 57.120 58.000 -0.000 0.000 1.359 13 F CB -0.320 38.680 39.000 -0.000 0.000 1.097 13 F HN 0.180 nan 8.300 nan 0.000 0.577 14 N N 1.809 120.513 118.700 0.007 0.000 2.475 14 N HA 0.139 4.880 4.740 0.001 0.000 0.267 14 N C -0.317 175.122 175.510 -0.117 0.000 1.169 14 N CA 0.243 53.262 53.050 -0.053 0.000 0.947 14 N CB 0.461 38.947 38.487 -0.002 0.000 1.061 14 N HN 0.184 nan 8.380 nan 0.000 0.466 15 R N 0.000 120.411 120.500 -0.148 0.000 2.786 15 R HA 0.000 4.340 4.340 0.001 0.000 0.208 15 R CA 0.000 56.017 56.100 -0.138 0.000 0.921 15 R CB 0.000 30.186 30.300 -0.190 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535