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 3e1i_1_H 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 0.000 175.006 174.900 0.177 0.000 0.946 1 G CA 0.000 45.197 45.100 0.161 0.000 0.502 2 H N -0.279 118.791 119.070 -0.000 0.000 2.408 2 H HA 0.832 5.388 4.556 -0.000 0.000 0.345 2 H C -0.256 175.072 175.328 -0.000 0.000 1.547 2 H CA -0.309 55.739 56.048 -0.000 0.000 1.447 2 H CB 0.649 30.411 29.762 -0.000 0.000 1.686 2 H HN 0.599 nan 8.280 nan 0.000 0.625 3 R N -0.335 120.110 120.500 -0.092 0.000 2.740 3 R HA 0.404 4.744 4.340 -0.000 0.000 0.273 3 R C -2.033 174.213 176.300 -0.090 0.000 0.998 3 R CA -1.504 54.497 56.100 -0.164 0.000 0.900 3 R CB 1.117 31.370 30.300 -0.079 0.000 1.223 3 R HN 0.602 nan 8.270 nan 0.000 0.466 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.079 63.100 -0.034 0.000 0.800 4 P CB 0.000 31.676 31.700 -0.039 0.000 0.726