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_I 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 0.000 174.963 174.900 0.106 0.000 0.946 1 G CA 0.000 45.136 45.100 0.059 0.000 0.502 2 H N 0.562 119.632 119.070 -0.000 0.000 2.467 2 H HA 0.732 5.288 4.556 -0.000 0.000 0.326 2 H C -0.050 175.278 175.328 -0.000 0.000 1.094 2 H CA -0.691 55.357 56.048 -0.000 0.000 1.253 2 H CB 1.155 30.917 29.762 -0.000 0.000 1.439 2 H HN 0.049 nan 8.280 nan 0.000 0.479 3 R N 6.009 126.270 120.500 -0.399 0.000 2.332 3 R HA 0.278 4.618 4.340 0.000 0.000 0.306 3 R C -1.896 174.079 176.300 -0.542 0.000 1.117 3 R CA -1.568 54.324 56.100 -0.347 0.000 1.108 3 R CB 0.295 30.503 30.300 -0.153 0.000 1.126 3 R HN 0.668 nan 8.270 nan 0.000 0.548 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 62.889 63.100 -0.351 0.000 0.800 4 P CB 0.000 31.602 31.700 -0.163 0.000 0.726