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 1fzc_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 0.000 174.975 174.900 0.125 0.000 0.946 1 G CA 0.000 45.150 45.100 0.084 0.000 0.502 2 H N -0.239 118.831 119.070 -0.000 0.000 2.544 2 H HA 0.795 5.351 4.556 -0.000 0.000 0.342 2 H C -0.872 174.456 175.328 -0.000 0.000 1.185 2 H CA -1.109 54.939 56.048 -0.000 0.000 1.264 2 H CB 1.376 31.138 29.762 -0.000 0.000 1.607 2 H HN -0.081 nan 8.280 nan 0.000 0.550 3 R N 2.705 123.088 120.500 -0.195 0.000 2.472 3 R HA 0.264 4.604 4.340 0.000 0.000 0.294 3 R C -1.911 174.292 176.300 -0.161 0.000 1.243 3 R CA -1.440 54.521 56.100 -0.232 0.000 1.023 3 R CB 0.781 31.022 30.300 -0.099 0.000 1.157 3 R HN 0.739 nan 8.270 nan 0.000 0.530 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 4 P CB 0.000 31.666 31.700 -0.057 0.000 0.726