Thesis Title: Subtitle - NMR Spectroscopy Research Group

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98 Chapter 3. Numbat: new user-friendly method built for automatic Δχ-tensor determination. MET 33 0.6 VAL 35 0.02 ILE 36 -0.29 0.08 ALA 37 -0.12 0 GLU 38 -0.22 0.04 ALA 39 -0.4 VAL 40 -0.55 GLU 41 -0.51 -0.06 ARG 42 -0.56 0.09 GLU 43 -0.84 0.12 GLU 46 -0.66 0.11 LEU 48 -0.71 -0.01 ARG 49 -0.58 0.08 SER 50 -0.45 0.05 TRP 51 -0.5 PHE 52 -0.58 ARG 53 -0.38 GLU 54 -0.26 -0.01 ARG 55 -0.23 -0.07 LEU 56 -0.15 -0.09 ILE 57 0.02 -0.09 ALA 58 0.14 -0.11 HIS 59 0.3 -0.18 ARG 60 0.39 -0.17 LEU 61 0.42 -0.15 SER 63 0.8 -0.27 VAL 64 0.71 -0.19 ASN 65 0.8 -0.21 LEU 66 -0.26 a Experimental conditions as described in Pintacuda et al. (2006) J. Am. Chem. Soc. 128, 3696- 3702
3.11 Supporting information. 99 Table S3.2 Comparison of θ Δχ-tensor parameters when using only conformer 10 a or all conformers b of the <strong>NMR</strong> structure of . Fixed a Fixed(Family) b Dy 3+ Er 3+ Dy 3+ Er 3+ Δχax c 42.3 -10.7 42.3 -10.7 Δχrh c 5.3 -5.1 5.3 -5.1 α d 42.2 34.9 40.5 34.5 β d 119.2 121.5 118.9 121.2 γ d 44.7 177.4 38.1 174.8 mx e 4.3 4.3 4.7 4.7 my e -5.5 -5.5 -5.8 -5.8 mz e -19.8 -19.8 -19.7 -19.7 a The Δχ-tensor determined using the fixed optimisation scheme relative to θ conformer 10 b The Δχ-tensor determined using the fixed optimisation scheme relative to simultaneously all 12 deposited θ conformers c In units of 10 -32 m 3 d Euler rotations in the ZYZ convention (degrees) e Metal ion coordinate (Å) in the protein frame (PDB data set 2AXD)
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Computational study of proteins wit
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iii Schmitz C, Stanton-Cook MJ, Su
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v Acknowledgements I would like to
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vii Keywords paramagnetic nmr, pseu
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ix 2.3.3 Manual resonance assignmen
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xi List of Figures Figure 1.1 NMR e
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xiii
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xv List of Abbreviations α Subunit
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2 Chapter 1. Introduction. The scal
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4 Chapter 1. Introduction. In contr
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6 Chapter 1. Introduction. as the c
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8 Chapter 1. Introduction. Figure 1
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10 Chapter 1. Introduction. Protein
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12 Chapter 1. Introduction. 1.3 Com
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14 Chapter 1. Introduction. Figure
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16 Chapter 1. Introduction. Figure
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18 Chapter 1. Introduction. (Bugaye
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20 Chapter 1. Introduction. The det
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22 Chapter 1. Introduction. (ii) It
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24 Chapter 1. Introduction. Chapter
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26 Chapter 1. Introduction. Su XC,
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28 Chapter 2. Possum: paramagnetica
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Page 64 and 65: 48 Chapter 2. Possum: paramagnetica
Page 91 and 92: Chapter 3 Numbat: new user-friendly
Page 93 and 94: 3.4 Introduction 3.4 Introduction.
Page 95 and 96: 3.5 Algorithm. 79 rhombic component
Page 97 and 98: 3.6 Program Features. 81 each fitti
Page 99 and 100: 3.6 Program Features. 83 A new PCS
Page 101 and 102: 3.6 Program Features. 85 Carlo prot
Page 103 and 104: 3.7 Study case. 87 The coordinates
Page 105 and 106: 3.7 Study case. 89 illustrates how
Page 107 and 108: 3.7 Study case. 91 can be used to a
Page 109 and 110: 3.9 Acknowledgment. 93 variables, t
Page 111 and 112: 3.10 References. 95 Galassi M, Davi
Page 113: 3.11 Supporting information. 97 Zwe
Page 118 and 119: 102 Chapter 4. Protein Structure De
Page 145 and 146: Chapter 5 Conclusion and perspectiv
Page 147 and 148: 5.1 The use of PCS for structure de
Page 149 and 150: 5.1 The use of PCS for structure de
Page 151 and 152: 5.3 The use of PCS for protein dock
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Thesis Title: Subtitle - NMR Spectroscopy Research Group

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