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 1uoo_1_B DATA FIRST_RESID 723 DATA SEQUENCE GFRP 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 723 G HA2 0.000 nan 3.960 nan 0.000 0.244 723 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 723 G C 0.000 174.815 174.900 -0.142 0.000 0.946 723 G CA 0.000 44.939 45.100 -0.269 0.000 0.502 724 F N -0.323 119.627 119.950 -0.000 0.000 2.775 724 F HA 0.521 5.048 4.527 -0.000 0.000 0.313 724 F C 0.796 176.596 175.800 -0.000 0.000 1.121 724 F CA -1.223 56.777 58.000 -0.000 0.000 1.206 724 F CB 0.089 39.089 39.000 -0.000 0.000 1.052 724 F HN 0.174 nan 8.300 nan 0.000 0.524 725 R N 2.419 122.877 120.500 -0.070 0.000 2.641 725 R HA 0.397 4.737 4.340 0.000 0.000 0.269 725 R C -1.708 174.603 176.300 0.017 0.000 1.074 725 R CA -1.319 54.769 56.100 -0.020 0.000 1.133 725 R CB -0.273 29.973 30.300 -0.090 0.000 1.029 725 R HN 0.138 nan 8.270 nan 0.000 0.488 726 P HA 0.000 nan 4.420 nan 0.000 0.216 726 P CA 0.000 63.112 63.100 0.020 0.000 0.800 726 P CB 0.000 31.715 31.700 0.025 0.000 0.726