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 1uoq_1_B DATA FIRST_RESID 723 DATA SEQUENCE EFSP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 723 E C 0.000 176.521 176.600 -0.132 0.000 1.382 723 E CA 0.000 56.234 56.400 -0.277 0.000 0.976 723 E CB 0.000 29.562 29.700 -0.230 0.000 0.812 724 F N 1.404 121.354 119.950 -0.000 0.000 2.837 724 F HA 0.439 4.966 4.527 -0.000 0.000 0.328 724 F C 0.316 176.116 175.800 -0.000 0.000 1.173 724 F CA -0.456 57.544 58.000 -0.000 0.000 1.160 724 F CB -0.280 38.720 39.000 -0.000 0.000 1.115 724 F HN 0.216 nan 8.300 nan 0.000 0.512 725 S N 1.866 117.488 115.700 -0.128 0.000 2.600 725 S HA 0.627 5.097 4.470 0.000 0.000 0.265 725 S C -1.422 173.181 174.600 0.005 0.000 1.325 725 S CA -0.721 57.448 58.200 -0.052 0.000 1.002 725 S CB 0.412 63.539 63.200 -0.121 0.000 0.921 725 S HN 0.301 nan 8.310 nan 0.000 0.554 726 P HA 0.000 nan 4.420 nan 0.000 0.216 726 P CA 0.000 63.110 63.100 0.017 0.000 0.800 726 P CB 0.000 31.712 31.700 0.021 0.000 0.726