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 1uop_1_B DATA FIRST_RESID 723 DATA SEQUENCE GFEP 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 0.000 174.842 174.900 -0.097 0.000 0.946 723 G CA 0.000 44.976 45.100 -0.207 0.000 0.502 724 F N -0.049 119.901 119.950 -0.000 0.000 2.775 724 F HA 0.445 4.972 4.527 -0.000 0.000 0.313 724 F C 0.742 176.542 175.800 -0.000 0.000 1.121 724 F CA -1.128 56.872 58.000 -0.000 0.000 1.206 724 F CB 0.151 39.151 39.000 -0.000 0.000 1.052 724 F HN 0.297 nan 8.300 nan 0.000 0.524 725 E N 3.207 123.341 120.200 -0.109 0.000 2.392 725 E HA 0.264 4.614 4.350 0.000 0.000 0.256 725 E C -2.121 174.486 176.600 0.011 0.000 1.145 725 E CA -1.140 55.237 56.400 -0.040 0.000 0.929 725 E CB 0.208 29.841 29.700 -0.112 0.000 0.998 725 E HN 0.214 nan 8.360 nan 0.000 0.442 726 P HA 0.000 nan 4.420 nan 0.000 0.216 726 P CA 0.000 63.111 63.100 0.019 0.000 0.800 726 P CB 0.000 31.713 31.700 0.022 0.000 0.726