3D Structure Elucidation Using NMR Chemical Shifts

Annual Reports on NMR Spectroscopy

Volumn 52, Issue , 2004, Pages 53-104

  Sternberg, Ulrich ^a   Witter, Raiker ^a   Ulrich, Anne S ^a,b  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^b UNIVERSITY OF KARLSRUHE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 14844360781     PISSN: 00664103     EISSN: None     Source Type: Book Series    
DOI: 10.1016/S0066-4103(04)52002-1     Document Type: Review

References (215)

1. J.T. Arnold S.S. Dharmatti M.E. Packard J. Chem. Phys. 19 1951 507
2. D.M. Grant E.G. Paul J. Am Chem. Soc. 86 1964 2984
3. T. Helgaker M. Jaszuński K. Ruud Chem. Rev. 99 1999 293
4. D.A. Case H.J. Dyson P.E. Wright Methods Enzymol. 239 1994 392
5. L. Szilagyi Prog. Nucl. Magn. Reson. Spectrosc. 27 1995 325
6. M.P. Williamson T. Asakura Methods Mol. Biol. 60 1997 53
7. D.S. Wishart B.D. Sykes Methods Enzymol. 239 1994 363
8. N. F. Ramsey, Phys. Rev . 1950, 91 , 303; Phys. Rev ., 1959, 78 , 699
9. W. Kutzelnigg J. Mol. Struct. (Theochem) 202 1989 11
10. T. Helgaker P. Jorgensen S. Wilson G.H.F. Diercksen Methods in Computational Molecular Physics 1992 Plenum Press New York 353
11. W. Kutzelnigg Theor. Chim. Acta 83 1992 263
12. J. Grotendorst, Modern Methods and Algorithm of Quantum Chemistry, NIC, Forschungszentrum Jülich, 2000
13. J. Mason Solid State NMR 2 1993 285
14. F. London J. Phys. Radium 8 1937 397
15. R. Ditchfield Mol. Phys. 27 1974 789
16. M. Schindler W. Kutzelnigg J. Chem. Phys. 76 1982 1919
17. A.E. Hansen T.D. Bouman J. Chem. Phys. 82 1985 5035
18. T.D. Bouman A.E. Hansen Chem. Phys. Lett. 175 1990 292
19. T.A. Keith R.F. W. Bader Chem. Phys. Lett. 194 1992 1
20. J.R. Cheeseman G.W. Trucks T.A. Keith M.J. Frisch J. Chem. Phys. 104 1996 5497
21. F. Mauri B.G. Pfrommer S.G. Louie Phys. Rev. Lett. 77 1996 5300
22. K. Wolinski J.F. Hinton P. Pulay J. Am. Chem. Soc. 112 1990 8251
23. J.R. Cheeseman G.W. Trucks T.A. Keith M.J. Frisch J. Chem. Phys. 104 1996 5497
24. J. Gauss J. Chem. Phys. 99 1993 3629
25. V.G. Malkin O.L. Malkina D.R. Salahub Chem. Phys. Lett. 204 1993 80
26. J. Gauss and J. F. Stanton, Phys. Chem. Phys. Lett ., 2000
27. U. Sternberg J. Mol. Phys. 63 1988 249
28. U. Sternberg and W. Priess, 1999, Modelling NMR Chemical Shifts ACS Symposium Ser. 732 , Ed. A. C. Facelli and A. C. de Dios
29. J.C. Slater Phys. Rev. 36 1930 57
30. U. Sternberg W. Priess J. Magn. Reson. 125 1997 8
31. W. Priess U. Sternberg J. Mol. Struct. (Theochem) 544 2001 181
32. W.S. Veeman Progr. NMR Spec 20 1984 193
33. M.H. Sherwood D.W. Alderman M.G. Grant J. Magn. Reson. 84 1989 466
34. M. O’Keefe N.E. Brese J. Am. Chem. Soc. 113 1991 3226
35. F.-T. Koch M. Möllhoff U. Sternberg J. Comp. Chem. 15 1994 524
36. R. Witter, Three Dimensional Structure Elucidation with the COSMOS-NMR Force Field, thesis, 2003. dissertation.de
37. M. Schindler, Die Berechnung magnetischer Eigenschaften unter Verwendung individuell geeichter lokalisierter Molekülorbitale, thesis, Bochum 1980
38. A.-R. Grimmer Chem. Phys. Lett. 119 1985 416
39. D. Heidemann, 19Si und 1H-Festkörper-NMR-Untersuchungen an kristallinen Hydrosilikaten, thesis, Berlin 1986
40. A. Olivieri J. Magn. Res. 88 1990 1
41. U. Sternberg F. Pietrowski W. Priess Z. f. Phys. Chem. Neue Folge. 168 1990 115
42. J.V. Smith C.S. Blackwell Nature 303 1983 223
43. A.-R. Grimmer F. von Lampe M. Mägi E. Lippmaa Montshefte für Chemie 114 1983 1053
44. G. Engelhardt R. Radeglia Chem. Phys. Lett. 108 1984 271
45. U. Sternberg W. Priess J. Magn. Res. 102 1993 160
46. R.F. Pettifer R. Dupree I. Farnan U. Sternberg J. Non-Cryst. Solids 106 1988 408
47. E. Lippmaa A. Samoson M. Mägi J. Am. Chem. Soc. 108 1986 1730
48. E. Hallas U. Sternberg Mol. Phys. 68 1989 315
49. R. Radeglia G. Engelhardt Chem. Phys. Lett. 114 1985 28
50. X. Xue M. Kanzaki Phys. Chem. Miner. 26 1998 14
51. D.G. Gorenstein Chem. Rev. 94 1994 1315
52. H.M. McConnell J. Chem. Phys. 27 1957 226
53. N.H. Martin J.D. Brown K.H. Nance H.F. Schaefer III P.v.R. Schleyer Z.-X. Wang H.L. Woodcock Organ. Lett. 3 2001 3823
54. U. Fleischer W. Kutzelnigg P. Lazzeretti V. Mühlenkamp J. Am. Chem. Soc. 116 1994 5298
55. E. Brunner U. Sternberg Prog. Nucl. Magn. Res. Spectr. 32 1988 21
56. U. Sternberg E. Brunner J. Magn. Res. A108 1994 142
57. Y. Wei D.-K. Lee A. Ramamoorthy J. Am. Chem. Soc. 123 2001 6118
58. T. Kameda N. Takeda S. Kuroki H. Kurosu S. Ando I. Ando A. Shoji T. Ozaki J. Mol. Struct. 384 1996 17
59. R.J. Abraham M.A. Warne L. Griffiths Magn. Res. Chem. 36 1998 179
60. M.P. Williamson T. Asakura J. Magn. Reson. 94 1991 557
61. T. Asakura Y. Niizawa M. Williamson J. Magn. Reson. 98 1992 646
62. M.P. Williamson T. Asakura J. Magn. Res. B101 1993 63
63. A.D. Buckingham Can. J. Chem. 38 1960 300
64. W.T. Raynes R. Ratcliffe Mol. Phys. 37 1979 571
65. C.W. Haigh R.B. Mallion Prog. NMR Spectros. 13 1980 303
66. J.A. Pople J. Chem. Phys. 24 1956 1111
67. G. Moyna R.J. Zauhar H.J. Williams R.J. Nachman A.I. Scott J. Chem. Inf. Comput. Sci. 38 1998 702
68. S.S. Wijmenga M. Kruithof C.W. Hilbers J. Biomol. NMR 10 1997 337
69. S. Spera A. Bax J. Am. Chem. Soc. 113 1991 5490
70. D.S. Wishart B.D. Sykes J. Biomol. NMR 4 1994 171
71. H. Zhang S. Neal D.S. Wishart J. Biomol. NMR 25 2003 173
72. D. Labudde D. Leitner M. Krüger H. Oschkinat J. Biomol. NMR 25 2003 41
73. M. Schubert D. Labudde H. Oschkinat P. Schmieder J. Biomol. NMR 24 2002 149
74. N. Tjandra A. Bax J. Am. Chem. Soc. 119 1997 9576
75. J. Meiler J. Biomol. NMR 26 2003 25
76. C.J. Jameson J. Chem. Phys. 66 1977 4977
77. B. Bennett W.T. Raynes Magn. Res. Chem. 29 1991 946
78. W.T. Raynes B. Bennett Magn. Res. Chem. 29 1991 955
79. D.B. Chesnut D.W. Wright J. Comp. Chem. 12 1991 546
80. A.C. de Dios J.G. Pearson E. Oldfield J. Am. Chem. Soc. 115 1993 9768
81. D. Sundholm J. Gauss A. Schäfer J. Chem. Phys. 105 1996 11051
82. D. Sundholm J. Gauss Mol. Phys. 92 1997 1007
83. A.A. Auer J. Gauss J.F. Stanton J. Chem. Phys. 118 2003 10407
84. R. Bertram J.R. Quine M.S. Chapman T.A. Cross J. Magn. Res. 147 2000 9
85. J.G. Batchelor J. Am. Chem. Soc. 97 1975 3410
86. A.D. Buckingham J.A. Pople Trans. Faraday Soc. 59 1963 2421
87. M. Grayson W.T. Raynes Magn. Res. Chem. 33 1995 138
88. M. Grayson W.T. Raynes Mol. Phys. 81 1994 533
89. J.G. Pearson E. Oldfield F.S. Lee A. Warshel J. Am. Chem. Soc. 115 1993 6851
90. T.M. Nymand P.-O. Åstrand K.V. Mikkelsen J. Phys. Chem. B 101 1997 4105
91. T.M. Nymand P.-O. Åstrand J. Chem. Phys. 106 1997 8332
92. R. Witter W. Prieß U. Sternberg J. Comp. Chem. 23 2002 298
93. A. E. Torda and W. F. van Gunsteren, Comp. Phys. Commun. , 1991, 62 , 289
94. Q. Cui M. Karplus J. Phys. Chem. B 104 2000 3721
95. Q. Cui M. Karplus J. Chem. Phys. 112 2000 1133
96. P. Güntert, Q. Rev. Biophys. 1009, 31 , 145
97. M. P. Williamson, Nat. Prod. Rep. , 1993, 207
98. M. Möllhoff U. Sternberg J. Mol. Model. 7 2001 90
99. U. Sternberg F.-Th. Koch M. Bräuer M. Kunert E. Anders J. Mol. Model. 7 2001 54
100. U. Sternberg F.-Th. Koch M. Möllhoff J. Comp. Chem. 15 1994 524
101. J. Kuszewski, A M. Groenenborn G.M. Clore J. Magn. Res. B107 1995 293
102. A.T. Brünger G.M. Clore A.M. Gronenborn M. Karplus Proc. Natl. Acad. Sci. USA 83 1983 3801
103. E. Oldfield J. Biomol. NMR 5 1995 217
104. A.C. de Dios Prog. NMR Spectrosc. 29 1996 229
105. I. Ando S. Kuroki H. Kurosu T. Yamanobe Prog. Nucl. Magn. Res. Spec. 39 2002 79
106. N. Asakawa H. Kurosu I. Ando J. Mol. Struct. 323 1994 279
107. H. Le J.G. Pearson A.C. de Dios E. Oldfield J. Am. Chem. Soc. 117 1995 3800
108. J.G. Pearson J.-F. Wang J.L. Markley H. Le E. Oldfield J. Am. Chem. Soc. 117 1995 8823
109. R.H. Havlin H. Le D.D. Laws A.C. de Dios E. Oldfield J. Am. Chem. Soc. 119 1997 11951
110. 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
111. D.D. Laws H. Le A.C. de Dios R.H. Havlin E. Oldfield J. Am. Chem. Soc. 117 1995 9542
112. A.C. de Dios D.D. Laws E. Oldfield J. Am. Chem. Soc. 116 1994 7784
113. A.C. de Dios E. Oldfield J. Am. Chem. Soc. 116 1994 11485
114. M. Barfield Magn. Reson. Chem. 36 1998 S93
115. A. Shoji S. Ando S. Kuroki I. Ando G.A. Webb Annu. Rep. NMR Spectr. 26 1993 55
116. M.B. Ferraro V. Repetto J.C. Facelli Solid State NMR 10 1998 185
117. C. Scheurer N.R. Skrynnikov S.F. Lienin S.K. Straus R. Brüschweiler R.R. Ernst J. Am. Chem. Soc. 121 1999 4242
118. J.Z. Hu J.C. Facelli D.W. Alderman R.J. Pugmire D.M. Grant J. Am. Chem. Soc. 120 1998 9863
119. J.R. Brender D.M. Taylor A. Ramamoorthy J. Am. Chem. Soc. 123 2001 914
120. T.B. Wolf V.G. Malkin O.L. Malkina D.R. Salahub B. Roux Chem. Phys. Lett. 239 1995 186
121. N.R. Luman M.P. King J.D. Augspurger J. Comp. Chem 22 2001 366
122. H. Le E. Oldfield J. Phys. Chem. 100 1996 16423
123. G. Cornilescu F. Delaglio A. Bax J. Biomol. NMR 13 1999 289
124. D.S. Wishart A.M. Nip Biochem. Cell Biol. 76 1998 153
125. J. Kuszewski J. Qin A.M. Gronenborn G.M. Clore J. Magn. Reson. B106 1995 92
126. T. Asakura M. Iwadate M. Demura M.P. Williamson Int. J. Biol. Macromol. 24 1999 167
127. M. Iwadate T. Asakura M.P. Williamson J. Biomol. NMR 13 1999 1999
128. E.Y. Chekmenev R.Z. Xu M.S. Mashula R.J. Wittebort J. Am. Chem. Soc. 124 2002 1198
129. J. Kuszewski A.M. Gronenborn G.M. Clore J. Magn. Reson. 107 1995 293
130. A. T. Brünger, X-PLOR 3.1 Manual, Yale University, New Haven, CT
131. W.J. Metzler B. Leiting K. Pryor L. Mueller B.T. Farmer Biochemistry 35 1996 6201
132. P. Luginbühl, T. Szyperski and K. Wüthrich, J. Magn. Reson. , 1995, B109 , 229
133. K. Nishimura A. Naito S. Tuzi H. Saito C. Hashimoto M. Aida J. Phys. Chem. B102 1998 7476
134. M. Wittekind C. Mapelli V. Lee V. Goldfarb M.S. Friedrichs C.A. Meyers L. Mueller J. Mol. Biol. 267 1997 933
135. M. Iwadate T. Asakura M.P. Williamson Eur. J. Biochem. 257 1998 479
136. P. Brown H.W. Spiess Chem. Rev. 101 2001 4125
137. B.-J. van Rossum D.B. Steensgaard F.M. Mulder G.J. Boender K. Schaffner A.R. Holzwarth H.J. M. de Groot Biochemistry 40 2001 1587
138. M. Iwadate E. Nagano M.P. Williamson M. Ueki T. Asakura Eur. J. Biochem. 267 2000 4504
139. R. Witter L. Seyfart G. Greiner S. Reissmann J. Weston E. Anders U. Sternberg J. Biomol. NMR 24 2002 277
140. G.S. Harbison,, J. Herzfeld R.G. Griffin Biochemistry 22 1983 1
141. G.S. Harbison S.O. Smith J.A. Pardoen P.P. Mulder J. Lugtenburg J. Herzfeld R. Mathies R.G. Griffin Biochemistry 23 1984 2662
142. S.O. Smith H.J. de Groot R. Gebhard J.M. Courtin J. Lugtenburg J. Herzfeld R.G. Griffin Biochemistry 28 1989 8897
143. S.O. Smith J. Courtin E. van den Berg C. Winkel J. Lugtenburg J. Herzfeld R.G. Griffin Biochemistry 28 1989 237
144. A.T. Petkova J.G. Hu M. Bizounok M. Simpson R.G. Griffin J. Herzfeld Biochemistry 38 1999 1562
145. S.O. Smith I. Palings M.E. Miley J. Courtin H. de Groot J. Lugtenburg R.A. Mathies R.G. Griffin Biochemistry 29 1990 8158
146. T.A. Egorova-Zachernyuk B. van Rossum G.J. Boender E. Franken J. Ashurst J. Raap P. Gast A.J. Hoff H. Oschkinat H.J. de Groot Biochemistry 36 1997 7513
147. L. M. McDowell and J. Schaefer, Curr. Opin. Struct. Biol. , 1996, 6 , 624
148. L. K. Thompson, Curr. Opin. Struct. Biol. , 2002, 12 , 661
149. A. Watts, Mol. Membr. Biol. , 2002, 19 , 267
150. Z. Gu D.G. Drueckhammer L. Kurz K. Liu D.P. Martin A. McDermott Biochemistry 38 1999 8022
151. P.T. Williamson G. Grobner P.J. Spooner K.W. Miller A. Watts Biochemistry 37 1998 10854
152. P.T. Williamson S. Bains C. Chung R. Cooke A. Watts FEBS Lett. 518 2002 111
153. S. Luca J.F. White A.K. Sohal D.V. Filippov J.H. van Boom R. Grisshammer M. Baldus Proc. Natl. Acad. Sci. USA 100 2003 10706
154. P.O. Quist Biophys. J. 75 1998 2478
155. M.J. Hong J. Biomol. NMR 15 1999 1
156. A. McDermott T. Polenova A. Bockmann K.W. Zilm E.K. Paulson R.W. Martin G.T. Montelione E.K. Paulsen J. Biomol. NMR 16 2000 209 219
157. J. Pauli M. Baldus B. van Rossum H. de Groot H. Oschkinat Chembiochem 2 2001 272
158. B.J. van Rossum F. Castellani K. Rehbein J. Pauli H. Oschkinat Chembiochem 2 2001 906
159. B.J. van Rossum F. Castellani J. Pauli K. Rehbein J. Hollander H.J. De Groot H. Oschkinat J. Biomol. NMR 25 2003 217
160. F.B. Castellani B. van Rossum A. Diehl M. Schubert K. Rehbein H. Oschkinat Nature 420 2002 98
161. F. Castellani B.J. van Rossum A. Diehl K. Rehbein H. Oschkinat Biochemistry 42 2003 11476
162. R.W. Martin K.W. Zilm J. Magn. Reson 165 2003 162
163. A.T. Petkova M. Baldus M. Belenky M. Hong R.G. Griffin J. Herzfeld J. Magn. Reson. 160 2003 1
164. R. Smith D.E. Thomas F. Separovic A.R. Atkins B.A. Cornell Biophys. J. 56 1989 307
165. Q. Teng L.K. Nicholson T.A. Cross J. Mol. Biol. 218 1991 607
166. W. Hu K.C. Lee T.A. Cross Biochemistry 32 1993 7035
167. S.L. Grage J. Wang T.A. Cross A.S. Ulrich Biophys. J. 83 2002 3336
168. T.A. Cross Methods Enzymol. 289 1997 672
169. R. Ketchem B. Roux T. Cross Structure 5 1997 1655
170. F. Kovacs J. Quine T.A. Cross Proc. Natl. Acad. Sci. USA 96 1999 7910
171. B. Bechinger Y. Kim L.E. Chirlian J. Gesell J.M. Neumann M. Montal J. Tomich M. Zasloff S.J. Opella J. Biomol. NMR 1 1991 167 173
172. B. Bechinger Mol. Membr. Biol. 17 2000 135 142
173. A. Mascioni C. Karim G. Barany D.D. Thomas G. Veglia Biochemistry 41 2002 475 482
174. F.M. Marassi S.J. Opella P. Juvvadi R.B. Merrifield Biophys. J. 77 1999 3152
175. S. Yamaguchi D. Huster A. Waring R.I. Lehrer W. Kearney B.F. Tack M. Hong Biophys. J. 81 2001 2203
176. M.S. Balla J.H. Bowie F. Separovic Eur. Biophys. J. 10 2003 10
177. F.M. Marassi S.J. Opella J. Magn. Reson. 144 2000 150
178. S.J. Opella A. Nevzorov M.F. Mesleb F.M. Marassi Biochem. Cell Biol. 80 2002 597
179. F.M. Marassi S.J. Opella Protein Sci. 12 2003 403
180. A.A. Nevzorov S.J. Opella J. Magn. Reson. 164 2003 182
181. F.M. Marassi C. Ma J.J. Gesell S.J. Opella J. Magn. Reson. 144 2000 156
182. V. Wray R. Kinder T. Federau P. Henklein B. Bechinger U. Schubert Biochemistry. 38 1999 5272
183. P. Henklein R. Kinder U. Schubert B. Bechinger FEBS Lett. 482 2000 220 224
184. S.H. Park A.A. Mrse A.A. Nevzorov M.F. Mesleh M. Oblatt-Montal M. Montal S.J. Opella J. Mol. Biol. 333 2003 409
185. Z. Song F.A. Kovacs J. Wang J.K. Denny S.C. Shekar J.R. Quine T.A. Cross Biophys. J. 79 2000 767
186. C. Tian K. Tobler R.A. Lamb L.H. Pinto T.A. Cross Biochemistry 41 2002 11294
187. L.K. Nicholson T. Asakura M. Demura T.A. Cross Biopolymers 33 1993 847
188. T. Asakura R. Sugino J. Yao H. Takashima R. Kishore Biochemistry 41 2002 4415
189. Y. Nakazawa T. Asakura J. Am. Chem. Soc. 125 2003 7230
190. J. Ashida K. Ohgo K. Komatsu A. Kubota T. Asakura J. Biomol. NMR 25 2003 91
191. J.J. Balbach Y. Ishii O.N. Antzutkin R.D. Leapman N.W. Rizzo F. Dyda J. Reed R. Tycko Biochemistry 39 2000 13748
192. R. Tycko Methods Enzymol. 339 2001 390
193. R. Tycko Y. Ishii J. Am. Chem. Soc. 125 2003 6606
194. S. Afonin, U. H.N. Dürr, R. W. Glaser and A. S. Ulrich, Magn. Reson. Chem. , 2004, 42 , 195
195. P. Barre O. Zschornig K. Arnold D. Huster Biochemistry 42 2003 8377
196. J. Yang D.P. Weliky Biochemistry 42 2003 11879
197. U. Harzer B. Bechinger Biochemistry 39 2000 13106
198. B. Bechinger D.A. Skladnev A. Ogrel X. Li E.V. Rogozhkina T.V. Ovchinnikova J.D. O'Neil J. Raap Biochemistry 40 2001 9428
199. J. Salgado S.L. Grage L.H. Kondejewski R.S. Hodges R.N. McElhaney A.S. Ulrich J. Biomol. NMR 21 2001 191
200. Y. Hori M. Demura M. Iwadate A.S. Ulrich T. Niidome H. Aoyagi T. Asakura Eur. J. Biochem. 268 2001 302
201. K.J. Hallock D.K. Lee J. Omnaas H.I. Mosberg A. Ramamoorthy Biophys. J. 83 2002 1004
202. R. Tycko J. Biomol. NMR 8 1996 239 251
203. R. Bertram T. Asbury F. Fabiola J.R. Quine T.A. Cross M.S. Chapman J. Magn. Reson. 163 2003 300
204. M. Bak R. Schultz T. Vosegaard N.C. Nielsen J. Magn. Reson. 154 2002 28
205. C.R. Morcombe K.W. Zilm J. Magn. Reson. 162 2003 479
206. R.W. Glaser A.S. Ulrich J. Magn. Reson. 164 2003 104
207. R. Ulrich R.W. Glaser A.S. Ulrich J. Magn. Reson. 164 2003 115
208. O. Soubias V. Reat O. Saurel A. Milon J. Magn. Reson. 158 2002 143
209. D.K. Lee A. Ramamoorthy J. Magn. Reson. 133 1998 204
210. J.R. Brender D.M. Taylor A. Ramamoorthy J. Am. Chem. Soc. 123 2001 914
211. R.H. Havlin D.D. Laws H.M. Bitter L.K. Sanders H. Sun J.S. Grimley D.E. Wemmer A. Pines E. Oldfield J. Am. Chem. Soc. 123 2001 10362
212. L. Odgaard M. Bak H.J. Jakobsen N.C. Nielsen J. Magn. Reson. 148 2001 298
213. Y. Wei D.K. Lee A. Ramamoorthy J. Am. Chem. Soc. 123 2001 6118
214. X. Yao S. Yamaguchi M. Hong J. Biomol. NMR 24 2002 51
215. U. Sternberg F.-Th. Koch W. Prieß and R. Witter Cellulose 10 2003 189