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 3hgz_1_D DATA FIRST_RESID 1 DATA SEQUENCE KCXXXXXXXX XLANFL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.603 176.600 0.004 0.000 0.988 1 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1 K CB 0.000 32.502 32.500 0.004 0.000 1.064 13 A N 0.796 123.476 122.820 -0.233 0.000 2.498 13 A HA 0.656 4.976 4.320 0.000 0.000 0.298 13 A C -1.098 176.138 177.584 -0.580 0.000 1.075 13 A CA -0.497 51.350 52.037 -0.316 0.000 0.714 13 A CB 1.170 20.020 19.000 -0.250 0.000 1.299 13 A HN 0.419 nan 8.150 nan 0.000 0.407 14 N N 1.178 119.628 118.700 -0.416 0.000 2.420 14 N HA 0.449 5.189 4.740 0.000 0.000 0.249 14 N C -1.094 174.234 175.510 -0.303 0.000 1.033 14 N CA -0.082 52.750 53.050 -0.363 0.000 0.944 14 N CB 0.655 39.045 38.487 -0.161 0.000 1.113 14 N HN 0.548 nan 8.380 nan 0.000 0.502 15 F N 1.588 121.538 119.950 -0.000 0.000 2.406 15 F HA 0.197 4.724 4.527 -0.000 0.000 0.327 15 F C 0.995 176.795 175.800 -0.000 0.000 1.153 15 F CA -0.900 57.100 58.000 -0.000 0.000 1.218 15 F CB 0.615 39.615 39.000 -0.000 0.000 1.215 15 F HN 0.191 nan 8.300 nan 0.000 0.570 16 L N 0.000 121.343 121.223 0.201 0.000 2.949 16 L HA 0.000 4.340 4.340 0.000 0.000 0.249 16 L CA 0.000 54.902 54.840 0.104 0.000 0.813 16 L CB 0.000 42.102 42.059 0.073 0.000 0.961 16 L HN 0.000 nan 8.230 nan 0.000 0.502