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 2h1u_1_P DATA FIRST_RESID 1 DATA SEQUENCE MFL 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 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 1 M C 0.000 176.300 176.300 -0.000 0.000 0.000 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 1 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 2 F N -0.324 119.626 119.950 -0.000 0.000 2.191 2 F HA 0.465 4.992 4.527 -0.000 0.000 0.487 2 F C -0.566 175.234 175.800 -0.000 0.000 1.247 2 F CA -0.633 57.367 58.000 -0.000 0.000 1.770 2 F CB -2.282 36.718 39.000 -0.000 0.000 2.611 2 F HN 2.256 10.556 8.300 -0.000 0.000 0.681 3 L N 0.000 121.223 121.223 -0.000 0.000 2.949 3 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 3 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 3 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 3 L HN 0.000 8.230 8.230 -0.000 0.000 0.502