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 1fzf_1_M 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 0.000 174.984 174.900 0.140 0.000 0.946 1 G CA 0.000 45.165 45.100 0.109 0.000 0.502 2 H N 0.735 119.805 119.070 -0.000 0.000 2.544 2 H HA 0.853 5.409 4.556 -0.000 0.000 0.342 2 H C -0.894 174.434 175.328 -0.000 0.000 1.185 2 H CA -0.795 55.253 56.048 -0.000 0.000 1.264 2 H CB 1.433 31.195 29.762 -0.000 0.000 1.607 2 H HN 0.385 nan 8.280 nan 0.000 0.550 3 R N 2.362 122.787 120.500 -0.124 0.000 2.507 3 R HA 0.323 4.663 4.340 0.000 0.000 0.298 3 R C -2.181 174.060 176.300 -0.098 0.000 1.087 3 R CA -1.464 54.530 56.100 -0.176 0.000 0.917 3 R CB 0.526 30.777 30.300 -0.081 0.000 1.173 3 R HN 0.652 nan 8.270 nan 0.000 0.472 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 4 P CB 0.000 31.681 31.700 -0.031 0.000 0.726