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 1rf1_1_J DATA FIRST_RESID 1 DATA SEQUENCE GHRP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.978 174.900 0.130 0.000 0.946 1 G CA 0.000 45.161 45.100 0.102 0.000 0.502 2 H N -0.245 118.825 119.070 -0.000 0.000 2.570 2 H HA 0.778 5.334 4.556 -0.000 0.000 0.342 2 H C -0.816 174.512 175.328 -0.000 0.000 1.245 2 H CA -0.823 55.225 56.048 -0.000 0.000 1.318 2 H CB 1.340 31.102 29.762 -0.000 0.000 1.694 2 H HN 0.357 nan 8.280 nan 0.000 0.592 3 R N 2.341 122.749 120.500 -0.154 0.000 2.358 3 R HA 0.299 4.639 4.340 -0.000 0.000 0.309 3 R C -1.913 174.300 176.300 -0.145 0.000 1.026 3 R CA -1.508 54.473 56.100 -0.198 0.000 0.909 3 R CB 0.824 31.079 30.300 -0.075 0.000 1.153 3 R HN 0.711 nan 8.270 nan 0.000 0.515 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 4 P CB 0.000 31.679 31.700 -0.034 0.000 0.726