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NOE assignment and structure calculation are often combined together to calculate final structures [34,41 44].
The detailed structural data and NMR statistics for structure calculation are described in Table 2 of the Supporting Information.
Lange, O. & Baker, D. Resolution-adapted recombination of structural features significantly improves sampling in restraint-guided structure calculation.
Güntert, P. Automated NMR structure calculation with CYANA.
The deposited NMR-STAR file consists of chemical shifts, peaks and RDCs used for structure calculation.
First, the structure calculation of free AY1 in solution was attempted.
Guntert, P. & Buchner, L. Combined automated NOE assignment and structure calculation with CYANA.
Güntert, P. & Buchner, L. Combined automated NOE assignment and structure calculation with CYANA.
The file is divided into sections where each section corresponds to the data used for structure calculation.
Guntert, P., Mumenthaler, C. & Wüthrich, K. Torsion angle dynamics for NMR structure calculation with the new program DYANA.
Guntert, P., Mumenthaler, C. & Wuthrich, K. Torsion angle dynamics for NMR structure calculation with the new program DYANA.
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