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2 values correlate well with the alpha-carbon chemical shift of 1, but polarity measures such as E(N)(
4 t is frequently discussed in connection with chemical shifts of (1)H nuclear magnetic resonance spect
5 by continuous changes in the (15)N and/or NH chemical shifts of 12 residues, revealed fast exchange,
10 Mutation of Lys 153 to Met results in a 13C chemical shift of 150.8 ppm, which is 0.9 ppm downfield
12 wild type enzyme with MgCl2 show changes in chemical shifts of 15N and NH resonances in regions clos
16 and BHandHLYP/6-311+G(d,p) computed (1)H NMR chemical shifts of 1a and three other low-lying isomers
17 forward mode, SPARIA is used to predict the chemical shifts of 1H and 13C on aromatic moieties conta
18 isolated molecule to plane changes in the 1H chemical shift of 2.0 and 2.2 ppm are determined for the
20 te of the caged compound exhibits an altered chemical shift of -2.6 ppm as compared with 2.3 ppm dete
24 utT induces changes in backbone (15)N and NH chemical shifts of 62 residues widely distributed throug
26 that the lowest predicted (13)C and/or (1)H chemical shift of a heterocycle correlates qualitatively
28 t is shown that the difference in the 1H NMR chemical shift of a protic hydrogen in DMSO and CDCl3 so
29 s at 15.9 ppm, an unusually large N-H proton chemical shift, of a magnitude previously observed only
31 lts in small changes in the amide 1H and 15N chemical shifts of a few residues from helices B and C,
32 at of the wild type, although changes in the chemical shifts of a number of resonances indicate local
33 nances from much of helix 4 vanish while the chemical shifts of a possibly nascent helical segment im
34 proposed to account for decreased downfield chemical shifts of a proton bound by noncovalent interac
35 ouplet (due to the two Trp residues) and the chemical shifts of a Trp Hepsilon3 site (shifted upfield
36 ssibility to base-catalyzed exchange nor the chemical shifts of active site residues are affected by
37 related with the N epsilon(2) and N delta(1) chemical shifts of all 13 surface histidines per alpha b
40 s based on a cooperative transition of (15)N chemical shifts of amide protons as a function of urea c
45 nterpreted using the known dependence of the chemical shifts of anomeric carbon on the conformation a
46 e effects of many common substituents on the chemical shifts of aromatic carbon and hydrogen are well
50 ased on interproton NOE's and differences in chemical shifts of backbone H alpha, C alpha, C beta, an
52 ly the expected crosscorrelation between the chemical shifts of bonded amide(1)H and (15)N spins but
54 The close statistical match of the (13)C chemical shifts of both polymorphic forms with those cal
55 d with cholesterol-containing membranes, the chemical shifts of both residues correlated with beta st
56 its carboxylate exposed at the surface: the chemical shift of bound [18-13C]-stearate; dicarboxylic/
57 ting the mechanism we postulate; and (c) the chemical shift of bound [N4'-(15)N]ThDP provides plausib
61 gh expected to lead to a small change of the chemical shift of C15, in addition to changes of the C4-
65 49 structures by matching the changes in the chemical shifts of CaM upon Ng13-49 binding from nuclear
66 l shifts of the boron nuclei also govern the chemical shifts of carbon nuclei of these hypercoordinat
67 l shifts of the boron nuclei also govern the chemical shifts of carbon nuclei of these hypercoordinat
68 generated by these ring currents affects the chemical shift of carbons on the far side of the fullere
70 conformation substantially, but perturbs the chemical shift of certain backbone and side-chain proton
71 monofunctional binding step from changes of chemical shifts of certain CH(2) linker protons as well
72 ua monochloro species (2) and changes in the chemical shifts of certain DNA (1)H resonances are consi
73 f the relative redox potential and (31)P NMR chemical shifts of corresponding carbene-phosphinidene a
75 itoring perturbations in the line widths and chemical shifts of cross peaks in the HSQC spectrum of C
76 n order to rationalize the peculiar (1)H NMR chemical shifts of cyclopropane (delta 0.22) and cyclobu
78 3), are statistically identical, the carbide chemical shift of delta 501 ppm is much larger than the
79 and are resolved according to the isotropic chemical shifts of different sites in the direct dimensi
81 alue was also calculated from the CD-induced chemical shifts of each RA proton in order to collect in
82 e analysis also provides the limiting proton chemical shifts of EB in each complex which have been us
87 ully compared the (1)H, (15)N, and (13)C NMR chemical shifts of four A beta peptides that had the Met
88 onoclonal antibodies (mAbs) by comparing NMR chemical shifts of free OspA and those in Fab complexes.
90 uclear magnetic resonance technique that the chemical shifts of glucose H-6 and alpha-carbon protons
92 e the link between geometrical structure and chemical shift of H(-) ions in an oxide host, mayenite,
93 was experimentally probed by monitoring the chemical shift of H-bonded Ru-(H2) complexes using NMR s
94 CD spectra without concentration dependence, chemical shifts of H(alpha) that are close to the random
97 bition constants (Ki 170-1.2 microM) and the chemical shifts of His 57-Hdelta1 (delta2, 2-dimethylsil
98 omplexes, measurements also were made of the chemical shifts of His 57-Hepsilon1 (delta2,2-dimethylsi
99 tion, we have measured the imidazole (1)H(N) chemical shifts of His37 at different temperatures and p
101 euterium isotope effects on the geometry and chemical shifts of hydrogen-bonded protons to probe the
103 ization magic-angle spinning NMR showed that chemical shifts of inhibitors (13)C-labeled in the sugar
107 ter; significant changes are observed in the chemical shifts of key residues in the filter as the pot
108 experiments on Abeta(1-42) oligomers reveal chemical shifts of labeled residues that are indicative
113 g, each diastereomer exhibits characteristic chemical shifts of methyl resonances in its (1)H and (13
114 clear magnetic resonance measurements of the chemical shift of methylcyclohexane in solution showed f
115 ent alpha1(V) THP subtly perturbed amide NMR chemical shifts of MMP-12 not only in the active site cl
121 NMR spectroscopy was used to investigate the chemical shift of nanotube carbons on m- and s-SWNTs (me
122 and completely assign the nonaromatic (15)N chemical shifts of natural abundance bleomycin in the tw
123 derable increases in the nucleus-independent chemical shift of nearby species, in agreement with our
124 e is no marked correlation between the (31)P chemical shifts of neighboring phosphate tetrahedra.
126 Deviation in Shifts (BIRDS), which utilizes chemical shifts of non-exchangeable protons from macrocy
133 faces can be mapped out by comparison of the chemical shifts of proteins within solid-state complexes
134 ion, and the significant perturbation of the chemical shifts of protons at C-11, H2C, and H20 of U466
136 its native structure was found to revert the chemical shifts of R249S back towards the wild-type valu
139 and E44D mutants with dGTP showed changes in chemical shifts of residues lining the active site cleft
140 Binding of specific DNA caused significant chemical shifts of residues on the DNA-binding interface
141 enzymes with dGTP show changes in 15N and NH chemicals shifts of residues in a cleft formed by beta-s
142 ike organic molecule leads to changes in the chemical shift of resonances from multiple residues in t
143 using sequence-dependent differences in the chemical shifts of resonances for the backbone CalphaH p
145 in the spectra of the denatured protein with chemical shifts of sequenced peptides derived from the p
146 a showed both line broadening and changes in chemical shifts of several peptide amide proton resonanc
150 MR spectroscopy to assign all (1)H and (13)C chemical shifts of Snn and isoAsp and found characterist
152 ure, anomalous temperature dependence of the chemical shifts of some resonances, and exchange contrib
156 d has been utilized to predict the beryllium chemical shifts of structurally characterized complexes
159 ning of the 13CO NMR resonance; however, the chemical shift of the 13CO resonance is unchanged, indic
164 s are sensitive to protonation, and the (1)H chemical shift of the Bronsted site itself reflects hydr
166 s also shifted upfield by 1.31 ppm while the chemical shift of the C4 HD-CoA carbon is unchanged upon
167 sented here permit extraction of the precise chemical shift of the carbonyl environment for each (13)
168 3 labeling studies showed that the (13)C NMR chemical shift of the carbonyl resonance increases with
170 ed" xenon to avidin leads to a change in the chemical shift of the encapsulated xenon in addition to
172 oop turns of the GCA, AAA and GAG types, the chemical shift of the H4' proton of the loop deoxyribose
174 ed [(1)H,(1)H]-NOESY experiments, adding the chemical shift of the heavy atom attached to the hydroge
178 ed (LBHB) diad His 57-Asp 102 and the 1H NMR chemical shift of the LBHB proton in tetrahedral, hemike
179 surprisingly asymmetric changes in the (13)C chemical shift of the ligand methyl groups indicate that
180 annopyranosides is discussed in terms of the chemical shift of the mannose H5 resonance and the (1)J(
184 binding affinity of a receptor and the (15)N chemical shift of the nitrogen atoms of its binding cent
185 change in the J coupling with respect to the chemical shift of the observed (F(2)) and neighboring (F
186 copic differentiation based on the (13)C NMR chemical shift of the parent and protonated derivatives
188 onance spectroscopy experiments by the (31)P chemical shift of the pH(e) marker 3-aminopropylphosphon
189 itution, a large upfield change in (31)P NMR chemical shift of the phosphorothioate peak (Delta appro
190 ter), intracellular pH (pHi, measured by the chemical shift of the Pi resonance) and extracellular pH
192 trans retinylidene chromophore and the (15)N chemical shift of the Schiff base nitrogen in the active
194 free and tricoordinate, whereas the (119)Sn chemical shift of the stannylium cation indicates that i
195 basic conditions, it is noteworthy that the chemical shift of the Y45 C epsilonH resonance is invari
196 n the pH 4 state, indicated by the secondary chemical shifts of the (13)C(alpha), (13)CO, (1)H(alpha)
198 emperature dependence of the line widths and chemical shifts of the 19F resonances were used to estim
201 ote a correlation between (1)H and (13)C NMR chemical shifts of the acrylamide with GSH reaction rate
202 nges to both CaM lobes as indicated by amide chemical shifts of the amino acids of CaM in (1)H-(15)N
203 N), (15)N, (13)Calpha, (13)Cbeta, and (13)C' chemical shifts of the ankyrin repeat protein IkappaBalp
204 Varying the donor group does not change the chemical shifts of the aromatic hydrogen and carbon atom
205 measurements of (a) the pD dependence of the chemical shifts of the Asp carboxyl carbons and (b) the
206 rying the acceptor group does not change the chemical shifts of the atoms in the donor-substituted ph
212 ing that the same factors that determine the chemical shifts of the boron nuclei also govern the chem
213 tes that the same factors that determine the chemical shifts of the boron nuclei also govern the chem
216 y, binding to enoyl-CoA hydratase causes the chemical shifts of the C1 and C3 HD carbons to move down
224 on of a particular J coupling with the (31)P chemical shifts of the considered nucleus and the couple
225 esulting from functional groups matching the chemical shifts of the constituents making up myelin lip
226 ted hydriodo boron compounds and the 13C NMR chemical shifts of the corresponding isoelectronic and i
228 ations between the J couplings and the (31)P chemical shifts of the coupled nuclei that are much clea
231 but rather to temperature dependence of the chemical shifts of the diastereotopic hydrogens, which a
232 dicated that a temperature dependence of the chemical shifts of the diastereotopic protons results in
241 ImH ligand could be determined from the (1)H chemical shifts of the heme methyls, and the rate of int
242 ons were then derived using the experimental chemical shifts of the Htt peptide at low and neutral pH
245 investigation of the origins of the 13C NMR chemical shifts of the imidazole group in histidine-cont
247 n of Mg(2+) induced selective changes to the chemical shifts of the imino protons of a GCGA tetraloop
251 ar the lesion site; away from this site, the chemical shifts of the major and minor conformer protons
261 olecular mechanical calculations of (1)H NMR chemical shifts of the protons in the active site hydrog
263 e assigned the imidazole ring (1)H and (15)N chemical shifts of the proximal and distal histidines in
266 can be accurately determined, while the (1)H chemical shifts of the Rh...H-C motif can be determined
270 We present here the determination using NMR chemical shifts of the structure (PDB code 2K5X) of the
273 n illustrate the power of the (1)H and (15)N chemical shifts of the sulfamate NH groups for the struc
275 F3, but not F6, can significantly alter the chemical shifts of the tryptophan indole N-H protons nea
276 ants criteria, but a diagnostic based on the chemical shifts of the two olefinic protons located at t
277 d in the MGS-PGH complex on the basis of the chemical shifts of their Cdelta and C(epsilon) protons.
278 frequencies of their carboxylate groups, the chemical shifts of their protons, and their diffusion co
279 ing the denaturant concentration shifted the chemical shifts of these residues towards theory random
280 mples a single species was detected, but the chemical shifts of these two distinct species differed b
285 st likely that the misassignment of the (1)H chemical shifts of two methyl groups has led to the wron
286 rR and found similar, minor changes in (19)F chemical shifts of tyrosine residues in the free protein
289 ffects have significant contributions to the chemical shift of Xe in the cage and enabled the replica
290 use the linear temperature dependence of the chemical shift of xenon dissolved in adipose tissue to d
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