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 1gvu_1_I DATA FIRST_RESID 403 DATA SEQUENCE PFHXVI 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 403 P HA 0.000 nan 4.420 nan 0.000 0.216 403 P C 0.000 177.333 177.300 0.055 0.000 1.155 403 P CA 0.000 63.168 63.100 0.113 0.000 0.800 403 P CB 0.000 31.745 31.700 0.076 0.000 0.726 404 F N 0.579 120.555 119.950 0.043 0.000 2.470 404 F HA 0.670 5.197 4.527 -0.000 0.000 0.329 404 F C 0.982 176.860 175.800 0.130 0.000 1.072 404 F CA -0.050 57.989 58.000 0.065 0.000 0.989 404 F CB 1.773 40.801 39.000 0.046 0.000 1.193 404 F HN 0.340 nan 8.300 nan 0.000 0.481 408 I N 0.000 120.531 120.570 -0.065 0.000 2.984 408 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 408 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 408 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 408 I HN 0.000 nan 8.210 nan 0.000 0.494