Thesis Title: Subtitle - NMR Spectroscopy Research Group

64 Chapter 2. Possum: paramagnetically orchestrated spectral solver of unassigned methyls.
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
Group rC-Ln cz- 186/ /La 3+ cz- 186/ /Dy 3+ cz- 186/ /Yb 3+
Methionine
(Å)
13 C
1 H
M18 12.0 17.78 2.06 18.04 2.34
M87 22.5 15.97 1.53 15.32 0.93 16.05 1.63
M107 14.2 16.23 2.04 12.84 16.77 2.64
M137 20.7 16.69 2.05 18.00 3.38 16.41 1.78
M178 15.4 15.39 2.22 18.67 5.53 14.69 1.53
M185 16.83 2.07 17.32 2.55 16.75 1.98
Alanine
A4 19.14 1.35
13 C
A23 20.2 17.15 0.62 17.35
A35 11.5 24.14 1.57 17.70 25.47 2.79
A62 10.9 18.72 1.55 30.88 16.97 -0.24
A69 16.2 23.77 1.61 26.74 23.15
A80 22.3 18.68 1.46 19.04 1.84 18.66 1.39
A83 20.1 19.35 1.29 18.97 1.00
A93 19.2 20.74 1.21 19.78 0.22 20.90 1.39
A100 13.3 19.85 1.41 16.19 21.22 1.77
A101 15.1 18.20 1.45 15.48 -1.16 18.58 1.82
A132 17.6 17.89 1.60 17.16
A134 15.8 18.44 1.79 20.16 3.58 17.96 1.30
A147 14.8 18.49 1.28 20.54 18.01 0.86
A150 17.2 17.57 1.42 20.22 3.91 17.12 0.99
A164 5.2 18.93 1.21
A168 7.5 17.24 1.42 18.52
A172 12.5 18.54 1.38 24.10 17.77 0.73
A177 18.5 16.75 0.92 20.11 4.39 16.17 0.34
A186 19.07 1.39 19.45 1.77 19.02 1.32
1 H
13 C
1 H