Thesis Title: Subtitle - NMR Spectroscopy Research Group

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List of Figures
Figure 1.1 NMR effects used for structure determination .................................................................. 3
Figure 1.2 Representation of the distance and angular dependence of the four paramagnetic effects
for the spin S, or system of spin S1-S2 (green) ...................................................................... 5
Figure 1.3 Experimental measurement of the four paramagnetic effects with two 1D undecoupled
spectra .................................................................................................................................... 5
Figure 1.4 The PCS is less sensitive than RDC to small discrepancies between X-ray and solution
structure ................................................................................................................................. 7
Figure 1.4 The Δχ-tensor determination problem ............................................................................... 8
Figure 1.5 Illustration of the three approaches of resonance assignment ........................................... 8
Figure 1.6 Illustration of PCS restraints ........................................................................................... 11
Figure 1.7 Protein complexes determined using PCSs ..................................................................... 11
Figure 1.8 Flow-chart of the Echidna algorithm ............................................................................... 14
Figure 1.9 Examples of the MAP problem ....................................................................................... 15
Figure 1.10 Illustration of the task performed by the software Possum ........................................... 16
Figure 1.11 Isosurface shapes calculated by equation (1.1) ............................................................. 16
Figure 1.12 Sanson-Flamsteed projection for visualization of Δχ-tensor uncertainty ...................... 17
Figure 1.13 Sanson-Flamsteed representations of Δχ-tensor axes orientation ................................. 19
Figure 1.14 Illustration of the task performed by the software Numbat ........................................... 19
Figure 1.15 Effect of the mobility of the tag on the PCS ................................................................. 22
Figure 2.1 Methyl CZ-EXSY experiments ........................................................................................ 31
Figure 2.2 Formulation of the assignment problem depending on the information available .......... 35
Figure 2.3 Methyl region of constant-time 13 C-HSQC spectra of the cz- 186/ complex (containing
13 C/ 15 N labeled cz- 186) in the presence of La 3+ (blue) and a 1:1 mixture of (a) La 3+ /Dy 3+
and (b) La 3+ /Yb 3+ (red) ........................................................................................................ 37
Figure 2.4 Assignment of Met CH3 from PCS ................................................................................ 39
Figure 2.5 PCS measurements in isopropyl groups of Val and Leu and use of PCS for
stereospecific resonance assignments .................................................................................. 42
Figure 2.6 Residues showing deviations between predicted and experimental PCS ........................ 47
Figure S2.1 Pulse scheme of the 2D (H)C(C)H-TOCSY experiment used in this study ................. 56
Figure S2.2 Assigned constant-time (28 ms) 13 C-HSQC spectrum of the cz- 186/ /La 3+ complex
( 13 C/ 15 N labeled cz- 186) at pH 7.2 and 25 o C .................................................................... 57