TY - JOUR
T1 - Chemical-shift ranges in proteins
AU - Augspurger, Joseph
AU - Pearson, John G.
AU - Oldfield, Eric
AU - Dykstra, Clifford E.
AU - Park, Ki Deok
AU - Schwartz, Dwight
N1 - Funding Information:
* This work was supported Grants GM-40426 and HL-1948 0 National Institutes of Health
Funding Information:
by the United States Public Health Service (National Institutes I), and the National Science Foundation (Grant CHE-9 1073 Postdoctoral Fellow (Grant GM-14545)
PY - 1992/11
Y1 - 1992/11
N2 - The results of ab initio derivative Hartree-Fock calculations of the dipole and quadrupole shielding polarizabilities and hyperpolarizabilities of a number of small molecules are reported, together with estimates of the electric fields and field gradients present in proteins. It is argued that weak electrical interactions, mediated via these shielding polarizabilities, make major contributions to the chemical-shift nonequivalencies observed in proteins due to folding into their native conformations. The electric-field-induced shifts may be very large (≈5 ppm for 13C, ≈10 ppm for 17O and 17F), due to the low dielectric constants found in proteins, and in some cases they may dominate the experimentally observed spectral shifts.
AB - The results of ab initio derivative Hartree-Fock calculations of the dipole and quadrupole shielding polarizabilities and hyperpolarizabilities of a number of small molecules are reported, together with estimates of the electric fields and field gradients present in proteins. It is argued that weak electrical interactions, mediated via these shielding polarizabilities, make major contributions to the chemical-shift nonequivalencies observed in proteins due to folding into their native conformations. The electric-field-induced shifts may be very large (≈5 ppm for 13C, ≈10 ppm for 17O and 17F), due to the low dielectric constants found in proteins, and in some cases they may dominate the experimentally observed spectral shifts.
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U2 - 10.1016/0022-2364(92)90267-B
DO - 10.1016/0022-2364(92)90267-B
M3 - Article
AN - SCOPUS:44049112110
SN - 0022-2364
VL - 100
SP - 342
EP - 357
JO - Journal of Magnetic Resonance (1969)
JF - Journal of Magnetic Resonance (1969)
IS - 2
ER -