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 1tg1_1_C DATA FIRST_RESID 2 DATA SEQUENCE LVRY 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.879 176.870 0.015 0.000 1.165 2 L CA 0.000 54.847 54.840 0.012 0.000 0.813 2 L CB 0.000 42.068 42.059 0.015 0.000 0.961 3 V N 0.099 120.027 119.914 0.023 0.000 3.343 3 V HA 0.064 4.185 4.120 0.002 0.000 0.279 3 V C 0.747 176.874 176.094 0.055 0.000 1.362 3 V CA 0.611 62.925 62.300 0.023 0.000 1.425 3 V CB -0.385 31.480 31.823 0.070 0.000 1.018 3 V HN 0.896 nan 8.190 nan 0.000 0.525 4 R N 1.823 122.342 120.500 0.032 0.000 2.570 4 R HA 0.276 4.617 4.340 0.002 0.000 0.246 4 R C -1.042 175.357 176.300 0.164 0.000 1.417 4 R CA -0.267 55.885 56.100 0.087 0.000 1.525 4 R CB 0.466 30.774 30.300 0.014 0.000 1.403 4 R HN 0.928 nan 8.270 nan 0.000 0.754 5 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 5 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 5 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 5 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 5 Y HN 0.000 nan 8.280 nan 0.000 0.758