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 4apr_1_I DATA FIRST_RESID 3 DATA SEQUENCE PFHXL 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 3 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 3 P C 0.000 177.522 177.300 0.371 0.000 1.155 3 P CA 0.000 63.260 63.100 0.266 0.000 0.800 3 P CB 0.000 31.778 31.700 0.130 0.000 0.726 4 F N 0.890 120.865 119.950 0.041 0.000 2.450 4 F HA 0.658 5.185 4.527 -0.000 0.000 0.328 4 F C 0.980 176.853 175.800 0.122 0.000 1.068 4 F CA -0.233 57.804 58.000 0.062 0.000 1.007 4 F CB 1.688 40.714 39.000 0.043 0.000 1.251 4 F HN 0.530 8.830 8.300 -0.000 0.000 0.492 7 L N 0.000 121.148 121.223 -0.125 0.000 0.000 7 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 7 L CA 0.000 54.770 54.840 -0.116 0.000 0.000 7 L CB 0.000 42.033 42.059 -0.044 0.000 0.000 7 L HN 0.000 8.230 8.230 -0.000 0.000 0.000