Thesis Title: Subtitle - NMR Spectroscopy Research Group

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List of Tables
Table 2.1 Automatic assignment of methyl groups by the program Possum a ................................. 45
Table S2.1 13 C and 1 H chemical shifts (ppm) of methyl groups of cz- 186 in the cz- 186/ /Ln 3+
complexes used in this study a ............................................................................................. 64
Table S2.2 Number of correctly assigned methyl groups of Met, Thr, and Ala residues of cz- 186
using the program Possum a ................................................................................................ 69
Table S2.3 Number of correctly assigned methyl groups of Val, Leu, and Ile residues of cz- 186
using the program Possum with methyl connectivity information in the Yb 3+ complex a .. 71
Table S2.4 Number of correctly assigned methyl groups of valine, leucine, and isoleucine residues
of cz- 186 using the program Possum without methyl connectivity information in the Yb 3+
complex a ............................................................................................................................. 73
Table 3.1 Δχ-tensors determined by Numbat in the frames of the ε186 and θ molecule .................. 87
Table 3.2 Error analysis for the Dy 3+ Δχ-tensors fitted to PCS of ε186 and θ a ............................... 89
Table S3.1 Experimentally determined 1 H N PCS for θ in complex with ε186 at pH 7.0 and 25°C a 97
Table S3.2 Comparison of θ Δχ-tensor parameters when using only conformer 10 a or all
conformers b of the NMR structure of . ............................................................................. 99
Table 4.1 Protein structures used to evaluate the performance of PCS-ROSETTA ....................... 104
Table S4.1 PCS data information and grid search parameters used. .............................................. 125
Table S4.2 Protein structures used to evaluate the performance of PCS-ROSETTA. .................... 126