Theories of chemical shift anisotropies in proteins and nucleic acids

Progress in Nuclear Magnetic Resonance Spectroscopy

Volumn 32, Issue 2, 1998, Pages 165-190

  Sitkoff, Doree ^a   Case, David A ^a  

^a SCRIPPS RESEARCH INSTITUTE   (United States)

Author keywords

Anisotropies; Chemical shifts; Nucleic acids; Proteins

Indexed keywords

EID: 0347358202     PISSN: 00796565     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0079-6565(98)00013-2     Document Type: Article

References (134)

1. L. Szilágyi, Prog. NMR Spectr. 27 (1995) 325-443.
2. A.C. de Dios, E. Oldfield, Solid State Nucl. Magn. Reson. 6 (1996) 101-125.
3. A.M. Orendt, in: D.M. Grant, R.K. Harris (Eds.), Encyclopedia of Nuclear Magnetic Resonance, John Wiley, London, 1996, pp. 1282-1297.
4. A. McDermott, Z. Gu, in: D.M. Grant, R.K. Harris (Eds.), Encyclopedia of Nuclear Magnetic Resonance, John Wiley, London, 1996, pp. 1137-1147.
5. D.M. Grant, in: D.M. Grant, R.K. Harris (Eds.), Encyclopedia of Nuclear Magnetic Resonance, John Wiley, London, 1996, pp. 1298-1321.
6. M. Hong, J.D. Gross, R.G. Griffin, J. Chem. Phys. B 101 (1997) 5869-5874.
7. B.-Q. Sun, C.M. Rienstra, P.R. Costa, J.R. Williamson, R.G. Griffin, J. Am. Chem. Soc. 119 (1997) 8540-8546.
8. M. Goldman, J. Magn. Reson. 60 (1984) 437-452.
9. L.G. Werbelow, in: D.M. Grant, R.K. Harris (Eds.), Encyclopedia of Nuclear Magnetic Resonance, John Wiley, London, 1996, pp. 4072-4078.
10. N. Tjandra, A. Szabo, A. Bax, J. Am. Chem. Soc. 118 (1996) 6986-6991.
11. N. Tjandra, S. Grzesiek, A. Bax, J. Am. Chem. Soc. 118 (1996) 6264-6272.
12. N. Tjandra, A. Bax, J. Am. Chem. Soc. 119 (1997) 8076-8082.
13. N. Tjandra, A. Bax, J. Am. Chem. Soc. 119 (1997) 9576-9577.
14. M. Tessari, H. Vis, R. Boelens, R. Kaptein, G.W. Vuister, J. Am. Chem. Soc. 119 (1997) 8985-8990.
15. K.T. Dayie, G. Wagner, J. Am. Chem. Soc. 119 (1997) 7797-7806.
16. E.W. Bastiaan, C. MacLean, P.C.M. van Zijl, A.A. Bothner-By, Annu. Rept. NMR Spectr. 19 (1987) 35-77.
17. C.R. Sanders, II, B.J. Hare, K.P. Howard, J.H. Prestegard, Prog. NMR Spectr. 26 (1994) 421-444.
18. J. Jokisaari, in: D.M. Grant, R.K. Harris (Eds.), Encyclopedia of Nuclear Magnetic Resonance, John Wiley, London, 1996, pp. 839-848.
19. S.J. Opella, Nature Struct. Biol. 4 (1997) 845-848.
20. M. Ottiger, N. Tjandra, A. Bax, J. Am. Chem. Soc. 119 (1997) 9825-9830.
21. J. Engelke, H. Rüterjans, J. Biomol. NMR 9 (1997) 63-78.
22. A. Bundi, K. Wüthrich, Biopolymers 18 (1979) 285-297.
23. J. Kowalewski, L. Werbelow, J. Magn. Reson. 128 (1997) 144-148.
24. J.A. Pople, W.G. Schneider, H.J. Bernstein, High-resolution Nuclear Magnetic Resonance, McGraw-Hill, New York, 1959.
25. L. Salem, The Molecular Orbital Theory of Conjugated Systems, W.A. Benjamin, Reading, MA, 1966.
26. C.P. Slichter, Principles of Magnetic Resonance, 3rd ed., Springer, New York, 1990.
27. R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd ed., Academic Press, San Diego, 1992.
28. W. Kutzelnigg, U. Fleischer, M. Schindler, NMR, Basic Principles and Progress 23 (1990) 165.
29. J.D. Jackson, Classical Electrodynamics, Wiley, New York, 1975.
30. T.A. Keith, R.F.W. Bader, J. Chem. Phys. 99 (1995) 3669-3682.
31. T.A. Keith, R.F.W. Bader, J. Chem. Phys. 99 (1995) 3683-3693.
32. R. Zanasi, P. Lazzaretti, M. Malagoli, F. Piccinini, J. Chem. Phys. 102 (1995) 7150.
33. R. Zanasi, P. Lazzeretti, Mol. Phys. 92 (1997) 609.
34. N.F. Ramsey, Phys. Rev. 78 (1950) 699.
35. J. Gauss, Ber. Bunsenges. Phys. Chem. 99 (1995) 1001-1008.
36. W. Kutzelnigg, U. Fleischer, C. van Wüllen, in: D.M. Grant, R.K. Harris (Eds.), Encyclopedia of Nuclear Magnetic Resonance, John Wiley, London, 1996, pp. 4284-4291.
37. P. Pulay, J.F. Hinton, in: D.M. Grant, R.K. Harris (Eds.), Encyclopedia of Nuclear Magnetic Resonance, John Wiley, London, 1996, pp. 4334-4339.
38. I.V. Alexandrov, The Theory of Nuclear Magnetic Resonance, Academic Press, New York, 1966.
39. L.M. Jackman, S. Sternhell, Applications of Nuclear Magnetic Resonance Spectroscopy in Organic Chemistry, 2nd. ed., Pergamon, Oxford, 1969.
40. R.K. Harris, Nuclear Magnetic Resonance Spectroscopy, A Physicochemical View, Longman Scientific and Technical, Harlow, U.K., 1986.
41. C. Giessner-Prettre, B. Pullman, Q. Rev. Biophys. 20 (1987) 113-172.
42. D.B. Chesnut, B.E. Rusiloski, K.D. Moore, D.A. Egolf, J. Computat. Chem. 14 (1993) 1364-1375.
43. J.R. Cheeseman, G.W. Trucks, T.A. Keith, M.J. Frisch, J. Chem. Phys. 104 (1996) 5497-5509.
44. V.G. Malkin, O.L. Malkina, M.E. Casida, D.R. Salahub, J. Am. Chem. Soc. 116 (1994) 5898-5908.
45. J.G. Pearson, H. Le, L.K. Sanders, N. Godbout, R.H. Havlin, E. Oldfield, J. Am. Chem. Soc. 119 (1997) 11941-11950.
46. S. Coriani, A. Rizzo, K. Ruud, T. Helgaker, Mol. Phys. 88 (1996) 931-947.
47. J.C. Facelli, in: D.M. Grant, R.K. Harris (Eds.), Encyclopedia of Nuclear Magnetic Resonance, John Wiley, London, 1996, pp. 4299-4306.
48. V.G. Malkin, O.L. Malkina, L.A. Eriksson, D.R. Salahub, in: J.M. Seminario, P. Politzer (Eds.), Modern Density Functional Theory: A Tool for Chemisty, Elesevier, Leiden, 1995, pp. 273-347.
49. J.C. Facelli, in: D.M. Grant, R.K. Harris (Eds.), Encyclopedia of Nuclear Magnetic Resonance, John Wiley, London, 1996, pp. 4327-4334.
50. A.D. Buckingham, T. Schaefer, W.G. Schneider, J. Chem. Phys. 32 (1960) 1227-1233.
51. D.L. VanderHart, in: D.M. Grant, R.K. Harris (Eds.), Encyclopedia of Nuclear Magnetic Resonance, John Wiley, London, 1996, pp. 2938-2946.
52. D.S. Wishart, C.G. Bigam, J. Yao, F. Abildgaard, H.J. Dyson, E. Oldfield, J.L. Markley, B.D. Sykes, J. Biomol. NMR 6 (1995) 135-140.
53. A.D. Buckingham, P.J. Stiles, Mol. Phys. 24 (1972) 99-108.
54. H.M. McConnell, J. Chem. Phys. 27 (1957) 226-229.
55. K. Wolinski, J. Chem. Phys. 106 (1997) 6061-6067.
56. K. Ruud, H. Skaane, T. Helgaker, K.L. Bak, P. Jorgensen, J. Am. Chem. Soc. 116 (1994) 10135-10140.
57. W.H. Flygare, Chem. Rev. 74 (1974) 653-687.
58. T.G. Schmalz, C.L. Norris, W.H. Flygare, J. Am. Chem. Soc. 95 (1973) 7961-7967.
59. D.H. Sutter, W.H. Flygare, Topics Curr. Chem. 63 (1976) 89-196.
60. R.F. Zürcher, Prog. NMR Spectr. 2 (1967) 205-257.
61. J.W. ApSimon, H. Beierbeck, Can. J. Chem. 49 (1971) 1328-1334.
62. H.-J. Schneider, G. Schmidt, J. Chem. Soc. Perkin Trans. II (1985) 2027-2031.
63. T. Asakura, Y. Niizawa, M.P. Williamson, J. Magn. Reson. 98 (1992) 646-653.
64. R.J. Abraham, M.A. Warne, L. Griffiths, J. Chem. Soc. Perkin Trans. 2 (1997) 31-39.
65. J.A. Pople, J. Chem. Phys. 37 (1962) 53.
66. K. Ruud, T. Helgaker, K.L. Bak, P. Jorgensen, H.J.Aa. Jensen, J.Chem.Phys. 99 (1993) 3847.
67. C.E. Johnson, F.A. Bovey, J. Chem. Phys. 29 (1958) 1012-1014.
68. C.W. Haigh, R.B. Mallion, Prog. NMR Spectr. 13 (1980) 303-344.
69. K. Ösapay, D.A. Case, J. Am. Chem. Soc. 113 (1991) 9436-9444.
70. D.A. Case, J. Biomol. NMR 6 (1995) 341-346.
71. H.-J. Schneider, V. Rüdiger, U. Cuber, J. Org. Chem. 60 (1995) 996-999.
72. R.J. Kurland, B.R. McGarvey, J. Magn. Reson. 2 (1970) 286-301.
73. I. Bertini, P. Turano, A.J. Vila, Chem. Rev. 93 (1993) 2833-2932.
74. M. Gochin, H. Roder, Protein Sci. 4 (1995) 296-305.
75. L. Banci, I. Bertini, G. Gori Savellini, A. Romagnoli, P. Turano, M.A. Cremonini, C. Luchinat, H.B. Gray, Proteins 29 (1997) 68.
76. A.D. Buckingham, Can. J. Chem. 38 (1960) 300-307.
77. M. Grayson, W.T. Raynes, Magn. Reson. Chem 33 (1995) 138-143.
78. R.J. Abraham, M.A. Warne, L. Griffiths, J. Chem. Soc. Perkin Trans. 2 (1997) 203-207.
79. J.D. Augspurger, C.E. Dykstra, J. Phys. Chem. 95 (1991) 9230-9238.
80. W.T. Raynes, in: J.A. Tossell (Ed.), Nuclear Magnetic Shieldings and Molecular Structure, Kluwer Academic Publishers, Dordrecht, 1993, pp. 401-420.
81. J.G. Pearson, E. Oldfield, F.S. Lee, A. Warshel, J. Am. Chem. Soc. 115 (1993) 6851-6862.
82. J. Feeney, J.E. McCormick, C.J. Bauer, B. Birdsall, C.M. Moody, B.A. Starkmann, D.W. Young, P. Francis, R.H. Havlin, W.D. Arnold, E. Oldfield, J. Am. Chem. Soc. 118 (1996) 8700-8706.
83. J.G. Batchelor, J. Am. Chem. Soc. 97 (1975) 3410-3415.
84. C. Piccinni-Leopardi, J. Reisse, J. Magn. Reson. 42 (1981) 60-72.
85. U. Sternberg, W. Priess, J. Magn. Reson. 124 (1997) 8-19.
86. M.J. Stephen, Mol. Phys. 1 (1958) 223.
87. C.J. Jameson, A.C. de Dios, J. Chem. Phys. 97 (1992) 417-434.
88. J.O. Hirschfelder, C.F. Curtiss, R.B. Bird, Molecular Theory of Gases and Liquids, Wiley, New York, 1954.
89. M. Luhmer, A. Dejaegere, J. Reisse, Magn. Reson. Chem. 27 (1989) 950-952.
90. B. Bennett, W.T. Raynes, Mag. Res. Chem. 29 (1991) 946-954.
91. C. Giessner-Prettre, N. Gresh, J. Maddaluno, J. Magn. Reson. 99 (1992) 605-610.
92. E.Y. Lau, J.T. Gerig, J. Chem. Phys. 103 (1995) 3341-3349.
93. E.Y. Lau, J.T. Gerig, J. Am. Chem. Soc. 118 (1996) 1194-1200.
94. D. A. McQuarrie, Statistical Mechanics, Harper and Row, New York, 1976.
95. R.J. Abraham, M.A. Warne, L. Griffiths, J. Chem. Soc. Perkin Trans. 2 (1997) 881-886.
96. D. Sitkoff, D.A. Case, J. Am. Chem. Soc. 119 (1997) 12262-12273.
97. C.J. Hartzell, M. Whitfield, T.G. Oas, G.P. Drobny, J. Am. Chem. Soc. 109 (1987) 5966-5969.
98. T.G. Oas, C.J. Hartzell, T.J. McMahon, G.P. Drobny, F.W. Dahlquist, J. Am. Chem. Soc. 109 (1987) 5956-5962.
99. T.G. Oas, C.J. Hartzell, F.W. Dahlquist, G.P. Drobny, J. Am. Chem. Soc. 109 (1987) 5962-5966.
100. S. Ando, I. Ando, A. Shoji, T. Ozaki, J. Am. Chem. Soc. 110 (1988) 3380-3386.
101. F. Separovic, R. Smith, C.S. Yannoni, B.A. Cornell, J. Am. Chem. Soc. 112 (1990) 8324-8328.
102. N. Asakawa, S. Kuroki, H. Kurosu, I. Ando, A. Shoji, T. Ozaki, J. Am. Chem. Soc. 114 (1992) 3261-3265.
103. Q. Teng, M. Iqbal, T.A. Cross, J. Am. Chem. Soc. 114 (1992) 5312-5321.
104. R. Gerald II, T. Bernhard, U. Haeberlen, J. Rendell, S. Opella, J. Am. Chem. Soc. 115 (1993) 777-782.
105. M.D. Lumsden, R.E. Wasylishen, K. Eichele, M. Schindler, G.H. Penner, W.P. Power, R.D. Curtis, J. Am. Chem. Soc. 116 (1994) 1403-1413.
106. C.H. Wu, A. Ramamoorthy, L.M. Gierasch, S.J. Opella, J. Am. Chem. Soc. 117 (1995) 6148-6149.
107. A.E. Walling, R.E. Pargas, A.C. de Dios, J. Phys. Chem. A 101 (1997) 7299-7303.
108. E.D. Becker, in: D.M. Grant, R.K. Harris (Eds.), Encyclopedia of Nuclear Magnetic Resonance, John Wiley, London, 1996, pp. 2409-2415.
109. S. Spera, A. Bax, J. Am. Chem. Soc. 113 (1991) 5490-5492.
110. A.C. de Dios, J.G. Pearson, E. Oldfield, Science 260 (1993) 1491-1496.
111. D.S. Wishart, B.D. Sykes, J. Biomol. NMR 4 (1994) 171-180.
112. J. Heller, D.D. Laws, M. Tomaselli, D.S. King, D.E. Wemmer, A. Pines, R.H. Havlin, E. Oldfield, J. Am. Chem. Soc. 119 (1997) 7827-7831.
113. R. Brüschweiler, D.A. Case, J. Am. Chem. Soc. 116 (1994) 11199-11200.
114. R.H. Havlin, H. Le, D.D. Laws, A.C. de Dios, E. Oldfield, J. Am. Chem. Soc. 119 (1997) 11951-11958.
115. K. Ösapay, D.A. Case, J. Biomol. NMR 4 (1994) 215-230.
116. D.S. Wishart, B.D. Sykes, F.M. Richards, J. Mol. Biol. 222 (1991) 311-333.
117. M. Akke, R. Fiala, F. Jiang, D. Patel, A.G. Palmer III, RNA 3 (1997) 702-709.
118. M. Schindler, J. Am. Chem. Soc. 110 (1988) 6623-6630.
119. P.P. Lankhorst, C. Erklelens, C.A. Haasnoot, C. Altona, Nucl. Acids Res. 11 (1983) 7215.
120. M.P. Stone, S.A. Winkle, P.N. Borer, J. Biomol. Struct. Dyn. 3 (1986) 767.
121. R.A. Santos, P. Tank, G.S. Harbison, Biochemistry 28 (1989) 9372-9378.
122. K.L. Greene, Y. Wang, D. Live, J. Biomol. NMR 5 (1995) 333-338.
123. F.H.-T. Allain, G. Varani, J. Mol. Biol. 250 (1995) 333-353.
124. A. Dejaegere, D.A. Case, Density functional study of ribose and deoxyribose chemical shifts 1998 J. Phys. Chem. (submitted).
125. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, J.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian 94 (Revision B.2), Gaussian, Inc., Pittsburgh, PA, 1995.
126. T. Helgaker, H.J.A. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren, T. Andersen, K.L. Bak, V. Bakken, O. Christiansen, P. Dahle, E.K. Dalskov, T. Enevoldsen, B. Fernandez, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K.V. Mikkelsen, P. Norman, M.J. Packer, T. Saue, P.R. Taylor, O. Vahtras, Dalton, an ab initio structure program, Release 1.0, 1997.
127. A.E. Hansen and M. Bilde, in: D.M. Grant, R.K. Harris (Eds.), Encyclopedia of Nuclear Magnetic Resonance, John Wiley, London, 1996, pp. 4292-4299.
128. J.P. Perdew, Y. Wang, Phys. Rev. B 45 (1992) 13244.
129. D.R. Lide (Ed.), CRC Handbook of Chemistry and Physics, 73rd ed., CRC Press, Boca Raton, FL, 1992-1993.
130. H.L. Tigelaar, W.H. Flygare, J. Am. Chem. Soc. 94 (1972) 343-346.
131. A. Ramamoorthy, C.H. Wu, S.J. Opella, J. Am. Chem. Soc. 119 (1997) 10479-10486.
132. K.L. Anderson-Altmann, C.G. Phung, S. Mavromoustakos, Z. Zheng, J.C. Facelli, D. Poulter, D.M. Grant, J. Phys. Chem. 99 (1995) 10454-10458.
133. H. Strub, A.J. Beeler, D.M. Grant, J. Michl, P.W. Cutts, K.W. Zilm, J. Am. Chem. Soc. 105 (1983) 3333.
134. M.L. Connolly, Science 221 (1983) 709-713.