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 2er0_1_I DATA FIRST_RESID 2 DATA SEQUENCE HPFHXLF 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.265 175.328 -0.106 0.000 0.993 2 H CA 0.000 56.015 56.048 -0.054 0.000 1.023 2 H CB 0.000 29.717 29.762 -0.075 0.000 1.292 3 P HA 0.216 nan 4.420 nan 0.000 0.270 3 P C -0.318 177.153 177.300 0.285 0.000 1.223 3 P CA 0.005 63.125 63.100 0.034 0.000 0.785 3 P CB 0.812 32.528 31.700 0.026 0.000 0.923 4 F N 0.560 120.527 119.950 0.028 0.000 2.520 4 F HA 0.407 4.934 4.527 -0.001 0.000 0.322 4 F C 0.637 176.480 175.800 0.073 0.000 1.103 4 F CA -0.617 57.416 58.000 0.054 0.000 0.926 4 F CB 1.447 40.474 39.000 0.046 0.000 1.154 4 F HN 0.373 nan 8.300 nan 0.000 0.453 8 F N 0.000 119.865 119.950 -0.141 0.000 2.286 8 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 8 F CA 0.000 nan 58.000 nan 0.000 1.383 8 F CB 0.000 nan 39.000 nan 0.000 1.145 8 F HN 0.000 nan 8.300 nan 0.000 0.574