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 3buw_1_C DATA FIRST_RESID 319 DATA SEQUENCE SFNPXEPEL 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 319 S HA 0.000 nan 4.470 nan 0.000 0.327 319 S C 0.000 174.753 174.600 0.255 0.000 1.055 319 S CA 0.000 58.294 58.200 0.156 0.000 1.107 319 S CB 0.000 63.235 63.200 0.059 0.000 0.593 320 F N 1.028 120.978 119.950 -0.000 0.000 2.713 320 F HA 0.722 5.249 4.527 -0.000 0.000 0.311 320 F C -1.377 174.423 175.800 -0.000 0.000 1.141 320 F CA -1.024 56.976 58.000 -0.000 0.000 0.939 320 F CB 0.587 39.587 39.000 -0.000 0.000 1.325 320 F HN 0.384 nan 8.300 nan 0.000 0.453 321 N N 3.067 121.746 118.700 -0.035 0.000 2.456 321 N HA 0.466 5.206 4.740 -0.000 0.000 0.288 321 N C -2.377 173.084 175.510 -0.081 0.000 1.059 321 N CA -0.953 52.013 53.050 -0.141 0.000 0.946 321 N CB 1.221 39.697 38.487 -0.018 0.000 1.150 321 N HN 0.599 nan 8.380 nan 0.000 0.479 325 P HA 0.349 nan 4.420 nan 0.000 0.318 325 P C 0.242 177.551 177.300 0.014 0.000 1.309 325 P CA -0.123 62.988 63.100 0.019 0.000 0.736 325 P CB 0.921 32.631 31.700 0.018 0.000 1.440 326 E N -0.609 119.598 120.200 0.011 0.000 2.006 326 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 326 E C 0.580 177.185 176.600 0.008 0.000 0.993 326 E CA 0.470 56.875 56.400 0.008 0.000 0.808 326 E CB -0.561 29.142 29.700 0.006 0.000 0.764 326 E HN 0.344 nan 8.360 nan 0.000 0.449 327 L N 0.000 121.227 121.223 0.007 0.000 2.949 327 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 327 L CA 0.000 54.844 54.840 0.007 0.000 0.813 327 L CB 0.000 42.063 42.059 0.007 0.000 0.961 327 L HN 0.000 nan 8.230 nan 0.000 0.502