NMR Basic Principles and Progress

1 General Theory.- 1.1 Introduction.- 1.2 What is Conformation?.- 1.3 Conformational Theory.- 1.4 Structure of Long-Chain Polymers.- 1.5 Problems in NMR Studies of Biological Molecules.- 1.5.1 1H-NMR.- 1.5.2 2H-NMR.- 1.5.3 13C-NMR.- 1.5.4 15N-NMR.- 1.5.5 31P-NMR.- 1.5.6 Other Nuclei.- 2 NMR Techniques in Conformational Studies.- 2.1 Coupling Constants.- 2.2 Chemical Shifts of Hydrogen-Bonded Protons.- 2.3 Magnetic Anisotropy of Chemical Bonds or Groups.- 2.4 13C Chemical Shifts.- 2.5 31P Chemical Shifts.- 2.6 Relaxation Times (T1 and T2).- 2.7 Nuclear Overhauser Effect.- 2.8 Paramagnetic Reagents.- 2.9 Use of Liquid Crystals as Solvents.- 2.10 Deuterium Quadrupole Coupling Constants.- 2.11 Solvent Accessibility.- 2.12 From NMR Parameters to Spatial Structures.- 3 Nucleosides, Nucleotides and Nucleic Acids.- 3.1 Description of Nucleotide Structures.- 3.2 Glycosidic Bond Rotations.- 3.3 Sugar Ring Conformation: Pseudorotation.- 3.4 Backbone Angles.- 3.4.1 Torsion Angles o ?.- 3.4.2 Angles o?.- 3.4.3 Angles ??.- 3.4.4 Torsion Angles ??, ?.- 3.5 NMR Studies on Nucleosides.- 3.6 Small Nucleotides.- 3.6.1 2?-, 3?- and 5?-Mononucleotides.- 3.6.2 Cyclic Nucleotides.- 3.6.3 Pyridine Nucleosides and Nucleotides.- 3.6.4 5?-Di- and Triphosphates.- 3.7 Dinucleoside Phosphates and Short Segments of Nucleic Acids.- 3.8 Random-Coil Polynucleotides.- 3.8.1 Oligo- and Polyribonucleotides.- 3.8.2 Deoxyribonucleotides.- 3.9 Helical Polynucleotides.- 3.10 t-RNA.- 3.11 Drug-Nucleic Acid Interactions.- 4 Amino Acids, Peptides and Proteins.- 4.1 Description of the Structure of Peptide Units.- 4.2 Theoretical Considerations. The o, ? Maps.- 4.3 NMR Techniques in the Study of Peptide Conformations.- 4.3.1 cis-trans Isomerization (Angle ?).- 4.3.2 o and ? Angles.- 4.3.3 Side-Chain Conformations.- 4.3.4 Detection of N-H...O=C Hydrogen Bonds.- 4.3.5 Molecular Symmetry.- 4.3.6 Conformational Mobility.- 4.3.7 1H and 13C Chemical Shifts.- 4.4 Conformations of Amino Acids.- 4.5 Linear Peptides.- 4.5.1 Dipeptides.- 4.5.2 Tripeptides.- 4.5.3 Tetrapeptides.- 4.5.4 Pentapeptides.- 4.5.5 Hexapeptides.- 4.5.6 Larger Peptides. Peptide Hormones.- 4.5.6.1 Angiotensin.- 4.5.6.2 Leuteinizing Hormone-Releasing Hormone (LRF).- 4.5.6.3 Peptides Containing a-Aminobutyric Acid (Aib).- 4.5.6.4 Human Parathyroid Hormone (PTH).- 4.5.6.5 Insulin.- 4.6 Cyclic Peptides.- 4.6.1 Dipeptides.- 4.6.2 Tripeptides.- 4.6.3 Tetrapeptides.- 4.6.4 Pentapeptides.- 4.6.5 Hexapeptides.- 4.6.6 Larger Cyclic Peptides, Peptide Hormones and Antibiotics.- 4.6.6.1 Oxytocin and Vasopressin.- 4.6.6.2 Gramicidin S.- 4.6.6.3 Valinomycin.- 4.7 Homopolymeric Peptides. Helix-Coil Transition.- 4.8 Characterization of Protein Structures by NMR.- 4.8.1 Spatial Arrangement of Atoms in the Molecules.- 4.8.2 Protein Mobility.- 4.8.3 Enzyme - Substrate Binding.- 4.8.4 Thermodynamic Parameters.- 4.8.5 Conformation of Specific Proteins.- 4.8.5.1 Lysozyme.- 4.8.5.2 Basic Pancreatic Trypsin Inhibitor (BPTI).- 4.8.5.3 Dihydrofolate Reductase.- 4.8.5.4 Antibody Combining Site.- 4.8.5.5 Myelin Basic Protein (MBP).- 4.8.5.6 Calcium-Binding Proteins.- 4.8.5.7 Elastin and Tropoelastin.- 4.8.5.8 Ribonuclease.- 4.8.5.9 Hemoproteins and Hemoenzymes.- 4.8.5.10 Collagen.- 4.8.5.11 ?-Chymotrypsin.- 4.9 Protein-Nucleic Acid Interaction.- 4.9.1 Specificity.- 4.9.2 Nature of Intermolecular Forces.- 4.9.3 Applications.- 5 Polysaccharides.- 5.1 Structures of Polysaccharides and Carbohydrates.- 5.2 Conformations of Monosaccharides.- 5.3 Conformations of Polysaccharides.- 5.4 Glycoproteins and Peptide-Carbohydrate Interactions.- 6 Lipids and Molecular Organization in Membranes.- 6.1 Biomembranes.- 6.2 General Properties of Phospholipids.- 6.3 Conformations of Phospholipids.- 6.3.1 Conformations of the Glycerol Moiety.- 6.3.2 Conformations in the ?-Chains.- 6.3.3 Conformations in the ? and ? Chains.- 6.4 Membrane Organization and Fluidity.- 6.4.1 Fluidity.- 6.4.1.1 Rotational Motions.- 6.4.1.2 Lateral Diffusion on the Surface of the Membrane.- 6.4.1.3 Flip-Flop Motions.- 6.4.2 Determination of Organization.- 6.4.2.1 31P-NMR.- 6.4.2.2 2H-NMR.- 6.4.2.3 Other Studies.- 6.5 Lipid-Protein and Lipid-Cholesterol Interactions.- 7 Acknowledgements.- 8 References.- 9 Appendix.- 10 Subject Index.