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G.","year":"1994","journal-title":"Chem. Rev."},{"key":"ref2\/cit2","unstructured":"Gorenstein, D. G.; Meadows, R. P.; Metz, J. T.; Nikonowicz, E. P.; Post, C. B.Advances in Biophysical Chemistry;Bush, C. A., Ed.JAI Press:Greenwich, 1990; pp47\u2013124.Although ref1refers to this work for the value of 1.6 ppm, we couldn\u2019t find any explicit discussion here. We deduce that it has been obtained by an extrapolation of data in Figure 28 of ref2to a periodical function of \u03b5\/\u03b6."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"9170","DOI":"10.1021\/ja061686j","volume":"128","author":"Heddi B.","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"1073","DOI":"10.1016\/S0006-291X(75)80495-5","volume":"65","author":"Gorenstein D. G.","year":"1975","journal-title":"Biochem. Biophys. Res. 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Chem."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"361","DOI":"10.1016\/0022-2836(84)90126-8","volume":"173","author":"Holbrook S. R.","year":"1984","journal-title":"J. Mol. Biol."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"64","DOI":"10.1006\/jmrb.1995.1009","volume":"106","author":"Fujimoto B. S.","year":"1995","journal-title":"J. Magn. Reson. B"},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"2441","DOI":"10.1021\/bi00175a012","volume":"33","author":"Borer P. N.","year":"1994","journal-title":"Biochemistry"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"310","DOI":"10.1006\/jmre.1998.1584","volume":"135","author":"Kojima C.","year":"1998","journal-title":"J. Magnet. Reson."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"6052","DOI":"10.1063\/1.471341","volume":"104","author":"Norberg J.","year":"1996","journal-title":"J. Chem. Phys."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"2313","DOI":"10.1016\/S0006-3495(97)78263-8","volume":"73","author":"Young M. A.","year":"1997","journal-title":"Biophys. J."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"1537","DOI":"10.1016\/S0006-3495(00)76405-8","volume":"79","author":"Norberg J.","year":"2000","journal-title":"Biophys. J."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"1152","DOI":"10.1021\/bi061943x","volume":"46","author":"Schwieters C. D.","year":"2007","journal-title":"Biochemistry"},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"14739","DOI":"10.1021\/ja0753546","volume":"129","author":"P\u00e9rez A.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref24\/cit24","volume-title":"AMBER 7","author":"Case D. A.","year":"2002"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1023\/A:1024047103398","volume":"26","author":"Wu Z.","year":"2003","journal-title":"J. Biomol. NMR"},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"845","DOI":"10.1080\/07391102.1999.10508297","volume":"16","author":"Cheatham T.","year":"1999","journal-title":"J. Biomol. Struct. Dyn."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","volume":"81","author":"Berendsen H. J. C.","year":"1984","journal-title":"J. Chem. Phys."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","volume":"98","author":"Darden T.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"3817","DOI":"10.1529\/biophysj.106.097782","volume":"92","author":"P\u00e9rez A.","year":"2007","journal-title":"Biophys. J."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"5398","DOI":"10.1093\/nar\/gkf680","volume":"30","author":"V\u00e1rnai P.","year":"2002","journal-title":"Nucleic Acids Res."},{"key":"ref31\/cit31","volume-title":"AMBER 12","author":"Case D. A.","year":"2012"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"2471","DOI":"10.1103\/PhysRevLett.55.2471","volume":"55","author":"Car R.","year":"1985","journal-title":"Phys. Rev. Lett."},{"key":"ref33\/cit33","volume-title":"HyperChem 8.0.3","year":"2007"},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"230","DOI":"10.1002\/jcc.540070216","volume":"7","author":"Weiner S. J.","year":"1986","journal-title":"J. Comput. Chem."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"1049","DOI":"10.1002\/1096-987X(200009)21:12<1049::AID-JCC3>3.0.CO;2-F","volume":"21","author":"Wang J. M.","year":"2000","journal-title":"J. Comput. Chem."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"Jorgensen W. L.","year":"1983","journal-title":"J. Chem. Phys."},{"key":"ref37\/cit37","unstructured":"CPMD V3.11"},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke A. D.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee C.","year":"1988","journal-title":"Phys. Rev. B"},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"7892","DOI":"10.1103\/PhysRevB.41.7892","volume":"41","author":"Vanderbilt D.","year":"1990","journal-title":"Phys. Rev. B"},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"1695","DOI":"10.1103\/PhysRevA.31.1695","volume":"31","author":"Hoover W. G.","year":"1985","journal-title":"Phys. Rev. A"},{"key":"ref42\/cit42","unstructured":"Frenkel, D.; Smit, B.Integration Schemes. Understanding Molecular Simulation,2nd ed.; Computational Science Series Vol. 1;Academic Press:New York, 2002; pp540\u2013542."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"2422","DOI":"10.1016\/S0006-3495(98)77686-6","volume":"75","author":"Schneider B.","year":"1998","journal-title":"Biophys. J."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"560","DOI":"10.1139\/v92-079","volume":"79","author":"Godbout N.","year":"1992","journal-title":"Can. J. Chem."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"1364","DOI":"10.1002\/jcc.540141113","volume":"14","author":"Chesnut D. B.","year":"1993","journal-title":"J. Comput. Chem."},{"key":"ref46\/cit46","volume-title":"Gaussian 03","author":"Frisch M. J.","year":"2004"},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"Becke A. D.","year":"1988","journal-title":"Phys. Rev. A"},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"8822","DOI":"10.1103\/PhysRevB.33.8822","volume":"33","author":"Perdew J. P.","year":"1986","journal-title":"Phys. Rev. B"},{"key":"ref49\/cit49","first-page":"165","volume-title":"NMR-Basic Principles and Progress","volume":"23","author":"Kutzelnigg W.","year":"1990"},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"165","DOI":"10.1016\/0009-2614(89)85118-8","volume":"162","author":"Ahlrichs R.","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"346","DOI":"10.1063\/1.469408","volume":"102","author":"Treutler O.","year":"1995","journal-title":"J. Chem. Phys."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"1746","DOI":"10.1002\/(SICI)1096-987X(19981130)19:15<1746::AID-JCC7>3.0.CO;2-N","volume":"19","author":"Von Arnim M.","year":"1998","journal-title":"J. Comput. Chem."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"794","DOI":"10.1002\/jcc.10049","volume":"23","author":"Kaupp M.","year":"2002","journal-title":"J. Comput. Chem."},{"key":"ref54\/cit54","unstructured":"Malkin, V. G.; Malkina, O. L.; Reviakine, R.; Arbuznikov, A. V.; Kaupp, M.; Schimmelpfennig, B.; Malkin, I.; Helgaker, T.; Ruud, K.MAG-ReSpect, Version 1.1; 2003."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1103\/RevModPhys.35.457","volume":"35","author":"Edmiston C.","year":"1963","journal-title":"Rev. Mod. Phys."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"299","DOI":"10.1093\/nar\/gkp834","volume":"38","author":"Lavery R.","year":"2010","journal-title":"Nucleic Acids Res."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"3799","DOI":"10.1529\/biophysj.104.045252","volume":"87","author":"Beveridge D. L.","year":"2004","journal-title":"Biophys. J."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"7525","DOI":"10.1021\/ja00258a044","volume":"109","author":"Sklen\u00e1\u0159 V.","year":"1987","journal-title":"J. Am. Chem. Soc."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"2596","DOI":"10.1021\/jp711203m","volume":"113","author":"Tian Y.","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"ref60\/cit60","volume-title":"Calculation of NMR and EPR Parameters. Theory and Applications","author":"Case D. 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