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For the present study, an evaluation using the program CYANA was best suited. This is because we assigned for YqfB all intraresidue, sequential, and medium-range NOEs by predicting NOESY peak lists from chemical shift data and considering information on secondary structure elements (see Materials and Methods). Hence, a top-down algorithm appeared to be the natural choice to complement our chemical shift-based assignment protocol.
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For example, the projected chemical shift evolution periods can be scaled once with κ = 1.0 and once with κ = 0.9. The latter results in a compression of the chemical shift multiplets by 10% in the second data set and enables one to unambiguously identify all components belonging to the same chemical shift multiplet by comparison of the two data sets (see Figure 5 in ref 12).
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The structural biology will be published elsewhere (Atreya, H. S.; Shen, Y.; Yee, A.; Arrowsmith, C. H.; Szyperski, T.).
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21244492479
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l5N-resolved part.
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0002522872
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21244442741
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note
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3-CH3 NOEs (total: 29).
-
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0029881007
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21244482203
-
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note
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aliphatic, the minimal measurement time is ∼6.5 h at 600 MHz (i.e., about half of the minimal measurement time of the aliphatic congener; Table 2).
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21244457682
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note
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With such software, the precision and accuracy of the initial structure obtained with data set II (60 h measurement time; Table 4; Figures S2 and 8) can be expected be obtained with data set I (30 h measurement time).
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