Thesis Title: Subtitle - NMR Spectroscopy Research Group

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Chapter 4 Protein Structure Determination from Pseudocontact Shifts using ROSETTA 4. Protein Structure Determination from Pseudocontact Shifts using ROSETTA Christophe Schmitz a , Robert Vernon b , Gottfried Otting c , David Baker b and Thomas Huber a a School of Chemistry and Molecular Biosciences, University of Queensland, Brisbane, QLD 4072, Australia b Department of Biochemistry, University of Washington, University of Washington, Seattle, WA 98195 c <strong>Research</strong> School of Chemistry, Australian National University, Canberra, ACT 0200, Australia Manuscript submitted to the Proceedings of the National Academy of Sciences of the United States of America.
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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 66 and 67: 50 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 and 114: 3.11 Supporting information. 97 Zwe
Page 115: 3.11 Supporting information. 99 Tab
Page 119 and 120: 4.2 Introduction. 103 (4.1) The -te
Page 121 and 122: thioredoxin (G) 1XOA 108 1 90 2.58
Page 123 and 124: 4.3 Results. 107 10000 decoys each
Page 125 and 126: 4.3 Results. 109 Agreement of the s
Page 127 and 128: 4.4 Discussion. 111 possible, for t
Page 129 and 130: 4.5 Materials and Methods. 113 meta
Page 131 and 132: 4.6 Acknowledgments. 115 with a tot
Page 133 and 134: 4.7 References. 117 DeRose EF, Li D
Page 135 and 136: 4.8 Supporting information. 119 Fig
Page 137 and 138: 4.8 Supporting information. 121 dif
Page 139 and 140: 4.8 Supporting information. 123 Fig
Page 141 and 142: Table S4.1 PCS data information and
Page 143: 4.8 Supporting information. 127 any
Page 146 and 147: 130 Chapter 5. Conclusion and persp
Page 152: 136 Chapter 5. Conclusion and persp
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Thesis Title: Subtitle - NMR Spectroscopy Research Group

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