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Assignment of phosphate groups and determination of P,H coupling constants in the DNA fragment d(CGTACG) by 31 P 2D NMR experiments
Author(s) -
Ragg Enzio,
Mondell Rosanna,
Garbesi Anna,
Colonna Francesco P.,
Battistini Carlo,
Vioglio Sergio
Publication year - 1989
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260270707
Subject(s) - chemistry , chemical shift , steric effects , coupling constant , phosphate , dna , crystallography , nuclear magnetic resonance spectroscopy , stereochemistry , helix (gastropod) , computational chemistry , organic chemistry , biochemistry , snail , biology , ecology , physics , particle physics
2D 31 P/ 1 H correlation spectroscopy has been used to assign individual phosphates in the self‐complementary DNA fragment d(CGTACG), which is present in solution as a B‐DNA type double helix. 31 P chemical shift variation with temperature and with the base sequence has been studied, and evidence is given of a steric clash between purines in the minor groove, affecting the chemical shift of the innermost TpA phosphate. For this hexanucleotide there is a good correlation of 31P shifts with both the helical twist (∑ 1 ) and roll angle (∑ 2 ) Calladine‐Dickerson sum functions. Different types of linear correlations, also including data from other nuclotides, have been performed. The results show that it is more appropriate to consider the change in chemical shifts as it occurs during melting rather than the actual 31 P shifts. An interesting correlation was also found between 31 P chemical shifts and P,H‐3′ coupling constants.