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 2oyh_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 0.000 174.983 174.900 0.138 0.000 0.946 1 G CA 0.000 45.165 45.100 0.109 0.000 0.502 2 H N -0.353 118.717 119.070 -0.000 0.000 2.585 2 H HA 0.790 5.346 4.556 -0.000 0.000 0.338 2 H C -0.784 174.544 175.328 -0.000 0.000 1.295 2 H CA -0.841 55.208 56.048 -0.000 0.000 1.356 2 H CB 1.247 31.009 29.762 -0.000 0.000 1.736 2 H HN 0.382 nan 8.280 nan 0.000 0.629 3 R N 2.061 122.474 120.500 -0.146 0.000 2.487 3 R HA 0.278 4.618 4.340 -0.000 0.000 0.288 3 R C -1.984 174.242 176.300 -0.122 0.000 1.394 3 R CA -1.417 54.569 56.100 -0.190 0.000 1.155 3 R CB 0.692 30.948 30.300 -0.074 0.000 1.156 3 R HN 0.715 nan 8.270 nan 0.000 0.553 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 4 P CB 0.000 31.695 31.700 -0.008 0.000 0.726