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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,
9 Mutation of Lys 153 to Met results in a 13C chemical shift of 150.8 ppm, which is 0.9 ppm downfield
14 and BHandHLYP/6-311+G(d,p) computed (1)H NMR chemical shifts of 1a and three other low-lying isomers
15 forward mode, SPARIA is used to predict the chemical shifts of 1H and 13C on aromatic moieties conta
16 isolated molecule to plane changes in the 1H chemical shift of 2.0 and 2.2 ppm are determined for the
18 te of the caged compound exhibits an altered chemical shift of -2.6 ppm as compared with 2.3 ppm dete
20 we resolved and assigned the (13)C and (15)N chemical shifts of 29 residues of the TM domain, which y
23 utT induces changes in backbone (15)N and NH chemical shifts of 62 residues widely distributed throug
25 that the lowest predicted (13)C and/or (1)H chemical shift of a heterocycle correlates qualitatively
27 t is shown that the difference in the 1H NMR chemical shift of a protic hydrogen in DMSO and CDCl3 so
28 s at 15.9 ppm, an unusually large N-H proton chemical shift, of a magnitude previously observed only
29 lts in small changes in the amide 1H and 15N chemical shifts of a few residues from helices B and C,
30 at of the wild type, although changes in the chemical shifts of a number of resonances indicate local
31 nances from much of helix 4 vanish while the chemical shifts of a possibly nascent helical segment im
32 proposed to account for decreased downfield chemical shifts of a proton bound by noncovalent interac
34 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 Additionally, we observed no change in the chemical shift of AFCA-encapsulated (129)Xe after beta-C
38 related with the N epsilon(2) and N delta(1) chemical shifts of all 13 surface histidines per alpha b
41 ructural motif(s), first, the (1)H and (13)C chemical shifts of all the individual spin systems are e
42 s based on a cooperative transition of (15)N chemical shifts of amide protons as a function of urea c
47 nterpreted using the known dependence of the chemical shifts of anomeric carbon on the conformation a
48 e effects of many common substituents on the chemical shifts of aromatic carbon and hydrogen are well
52 ased on interproton NOE's and differences in chemical shifts of backbone H alpha, C alpha, C beta, an
54 ly the expected crosscorrelation between the chemical shifts of bonded amide(1)H and (15)N spins but
56 The close statistical match of the (13)C chemical shifts of both polymorphic forms with those cal
57 d with cholesterol-containing membranes, the chemical shifts of both residues correlated with beta st
58 its carboxylate exposed at the surface: the chemical shift of bound [18-13C]-stearate; dicarboxylic/
59 ting the mechanism we postulate; and (c) the chemical shift of bound [N4'-(15)N]ThDP provides plausib
63 gh expected to lead to a small change of the chemical shift of C15, in addition to changes of the C4-
67 49 structures by matching the changes in the chemical shifts of CaM upon Ng13-49 binding from nuclear
68 l shifts of the boron nuclei also govern the chemical shifts of carbon nuclei of these hypercoordinat
69 l shifts of the boron nuclei also govern the chemical shifts of carbon nuclei of these hypercoordinat
70 generated by these ring currents affects the chemical shift of carbons on the far side of the fullere
71 conformation substantially, but perturbs the chemical shift of certain backbone and side-chain proton
72 monofunctional binding step from changes of chemical shifts of certain CH(2) linker protons as well
73 ua monochloro species (2) and changes in the chemical shifts of certain DNA (1)H resonances are consi
74 f the relative redox potential and (31)P NMR chemical shifts of corresponding carbene-phosphinidene a
76 8)O-induced isotope effects on the (13)C NMR chemical shifts of cyclohexene-1,2-dicarboxylate monoani
77 n order to rationalize the peculiar (1)H NMR chemical shifts of cyclopropane (delta 0.22) and cyclobu
79 3), are statistically identical, the carbide chemical shift of delta 501 ppm is much larger than the
80 and are resolved according to the isotropic chemical shifts of different sites in the direct dimensi
81 noanion in chloroform-d and on the (19)F NMR chemical shifts of difluoromaleate monoanion in D(2)O ha
83 alue was also calculated from the CD-induced chemical shifts of each RA proton in order to collect in
84 e analysis also provides the limiting proton chemical shifts of EB in each complex which have been us
89 ully compared the (1)H, (15)N, and (13)C NMR chemical shifts of four A beta peptides that had the Met
90 onoclonal antibodies (mAbs) by comparing NMR chemical shifts of free OspA and those in Fab complexes.
92 uclear magnetic resonance technique that the chemical shifts of glucose H-6 and alpha-carbon protons
94 e the link between geometrical structure and chemical shift of H(-) ions in an oxide host, mayenite,
95 was experimentally probed by monitoring the chemical shift of H-bonded Ru-(H2) complexes using NMR s
96 CD spectra without concentration dependence, chemical shifts of H(alpha) that are close to the random
99 bition constants (Ki 170-1.2 microM) and the chemical shifts of His 57-Hdelta1 (delta2, 2-dimethylsil
100 omplexes, measurements also were made of the chemical shifts of His 57-Hepsilon1 (delta2,2-dimethylsi
101 tion, we have measured the imidazole (1)H(N) chemical shifts of His37 at different temperatures and p
104 euterium isotope effects on the geometry and chemical shifts of hydrogen-bonded protons to probe the
105 nly the measurement of the pH-sensitive (1)H chemical shifts of indicator molecules and do not requir
107 ization magic-angle spinning NMR showed that chemical shifts of inhibitors (13)C-labeled in the sugar
110 ter; significant changes are observed in the chemical shifts of key residues in the filter as the pot
111 AR MSMMDB, was derived from experimental NMR chemical shifts of known metabolites taken from the COLM
112 experiments on Abeta(1-42) oligomers reveal chemical shifts of labeled residues that are indicative
113 celerated strategy for the estimation of NMR chemical-shifts of large macromolecular complexes based
117 r MSMMDB, pNMR MSMMDB, is based on predicted chemical shifts of metabolites of several existing large
119 g, each diastereomer exhibits characteristic chemical shifts of methyl resonances in its (1)H and (13
120 clear magnetic resonance measurements of the chemical shift of methylcyclohexane in solution showed f
123 ent alpha1(V) THP subtly perturbed amide NMR chemical shifts of MMP-12 not only in the active site cl
129 NMR spectroscopy was used to investigate the chemical shift of nanotube carbons on m- and s-SWNTs (me
130 and completely assign the nonaromatic (15)N chemical shifts of natural abundance bleomycin in the tw
131 derable increases in the nucleus-independent chemical shift of nearby species, in agreement with our
132 troscopy the effects of ring currents on the chemical shifts of nearby protons are relatively well un
133 e is no marked correlation between the (31)P chemical shifts of neighboring phosphate tetrahedra.
135 Deviation in Shifts (BIRDS), which utilizes chemical shifts of non-exchangeable protons from macrocy
137 od requires only the measurement of the (1)H chemical shifts of our reporter ligands, glycolate and s
141 ent of all (1)H, (13)C and (15)N random coil chemical shifts of pGlu in short reference peptides led
143 faces can be mapped out by comparison of the chemical shifts of proteins within solid-state complexes
144 ion, and the significant perturbation of the chemical shifts of protons at C-11, H2C, and H20 of U466
146 its native structure was found to revert the chemical shifts of R249S back towards the wild-type valu
148 and E44D mutants with dGTP showed changes in chemical shifts of residues lining the active site cleft
149 Binding of specific DNA caused significant chemical shifts of residues on the DNA-binding interface
151 enzymes with dGTP show changes in 15N and NH chemicals shifts of residues in a cleft formed by beta-s
152 ike organic molecule leads to changes in the chemical shift of resonances from multiple residues in t
153 using sequence-dependent differences in the chemical shifts of resonances for the backbone CalphaH p
155 tubular CA assemblies, (15)N and (13)C ssNMR chemical shifts of segmentally labeled VLPs with and wit
156 in the spectra of the denatured protein with chemical shifts of sequenced peptides derived from the p
157 a showed both line broadening and changes in chemical shifts of several peptide amide proton resonanc
161 MR spectroscopy to assign all (1)H and (13)C chemical shifts of Snn and isoAsp and found characterist
163 ure, anomalous temperature dependence of the chemical shifts of some resonances, and exchange contrib
167 d has been utilized to predict the beryllium chemical shifts of structurally characterized complexes
169 ning of the 13CO NMR resonance; however, the chemical shift of the 13CO resonance is unchanged, indic
172 ,gamma-unsaturated alpha-keto esters and the chemical shift of the alpha-proton in starting nucleophi
175 s are sensitive to protonation, and the (1)H chemical shift of the Bronsted site itself reflects hydr
177 s also shifted upfield by 1.31 ppm while the chemical shift of the C4 HD-CoA carbon is unchanged upon
178 sented here permit extraction of the precise chemical shift of the carbonyl environment for each (13)
179 3 labeling studies showed that the (13)C NMR chemical shift of the carbonyl resonance increases with
181 ed" xenon to avidin leads to a change in the chemical shift of the encapsulated xenon in addition to
183 oop turns of the GCA, AAA and GAG types, the chemical shift of the H4' proton of the loop deoxyribose
185 ed [(1)H,(1)H]-NOESY experiments, adding the chemical shift of the heavy atom attached to the hydroge
188 ed (LBHB) diad His 57-Asp 102 and the 1H NMR chemical shift of the LBHB proton in tetrahedral, hemike
189 surprisingly asymmetric changes in the (13)C chemical shift of the ligand methyl groups indicate that
190 annopyranosides is discussed in terms of the chemical shift of the mannose H5 resonance and the (1)J(
193 binding affinity of a receptor and the (15)N chemical shift of the nitrogen atoms of its binding cent
194 change in the J coupling with respect to the chemical shift of the observed (F(2)) and neighboring (F
195 copic differentiation based on the (13)C NMR chemical shift of the parent and protonated derivatives
197 onance spectroscopy experiments by the (31)P chemical shift of the pH(e) marker 3-aminopropylphosphon
198 itution, a large upfield change in (31)P NMR chemical shift of the phosphorothioate peak (Delta appro
199 ter), intracellular pH (pHi, measured by the chemical shift of the Pi resonance) and extracellular pH
201 trans retinylidene chromophore and the (15)N chemical shift of the Schiff base nitrogen in the active
203 free and tricoordinate, whereas the (119)Sn chemical shift of the stannylium cation indicates that i
204 basic conditions, it is noteworthy that the chemical shift of the Y45 C epsilonH resonance is invari
206 n the pH 4 state, indicated by the secondary chemical shifts of the (13)C(alpha), (13)CO, (1)H(alpha)
208 emperature dependence of the line widths and chemical shifts of the 19F resonances were used to estim
211 ote a correlation between (1)H and (13)C NMR chemical shifts of the acrylamide with GSH reaction rate
212 nges to both CaM lobes as indicated by amide chemical shifts of the amino acids of CaM in (1)H-(15)N
213 N), (15)N, (13)Calpha, (13)Cbeta, and (13)C' chemical shifts of the ankyrin repeat protein IkappaBalp
214 Varying the donor group does not change the chemical shifts of the aromatic hydrogen and carbon atom
215 rying the acceptor group does not change the chemical shifts of the atoms in the donor-substituted ph
221 ing that the same factors that determine the chemical shifts of the boron nuclei also govern the chem
222 tes that the same factors that determine the chemical shifts of the boron nuclei also govern the chem
225 y, binding to enoyl-CoA hydratase causes the chemical shifts of the C1 and C3 HD carbons to move down
233 on of a particular J coupling with the (31)P chemical shifts of the considered nucleus and the couple
234 esulting from functional groups matching the chemical shifts of the constituents making up myelin lip
235 ted hydriodo boron compounds and the 13C NMR chemical shifts of the corresponding isoelectronic and i
237 ations between the J couplings and the (31)P chemical shifts of the coupled nuclei that are much clea
240 but rather to temperature dependence of the chemical shifts of the diastereotopic hydrogens, which a
241 dicated that a temperature dependence of the chemical shifts of the diastereotopic protons results in
243 on and X-ray scattering profiles and the NMR chemical shifts of the disordered N terminal (SH4UD) of
249 ImH ligand could be determined from the (1)H chemical shifts of the heme methyls, and the rate of int
250 ons were then derived using the experimental chemical shifts of the Htt peptide at low and neutral pH
253 investigation of the origins of the 13C NMR chemical shifts of the imidazole group in histidine-cont
255 n of Mg(2+) induced selective changes to the chemical shifts of the imino protons of a GCGA tetraloop
259 ar the lesion site; away from this site, the chemical shifts of the major and minor conformer protons
261 pairs that are distinct from the random coil chemical shifts of the natural amino-acid residues.
270 olecular mechanical calculations of (1)H NMR chemical shifts of the protons in the active site hydrog
272 e assigned the imidazole ring (1)H and (15)N chemical shifts of the proximal and distal histidines in
275 can be accurately determined, while the (1)H chemical shifts of the Rh...H-C motif can be determined
279 We present here the determination using NMR chemical shifts of the structure (PDB code 2K5X) of the
282 n illustrate the power of the (1)H and (15)N chemical shifts of the sulfamate NH groups for the struc
283 pH 5 and 8.5, as evidenced by the changes in chemical shifts of the three major reactive phosphate gr
285 F3, but not F6, can significantly alter the chemical shifts of the tryptophan indole N-H protons nea
286 ants criteria, but a diagnostic based on the chemical shifts of the two olefinic protons located at t
287 d in the MGS-PGH complex on the basis of the chemical shifts of their Cdelta and C(epsilon) protons.
288 frequencies of their carboxylate groups, the chemical shifts of their protons, and their diffusion co
289 ing the denaturant concentration shifted the chemical shifts of these residues towards theory random
290 mples a single species was detected, but the chemical shifts of these two distinct species differed b
295 st likely that the misassignment of the (1)H chemical shifts of two methyl groups has led to the wron
296 rR and found similar, minor changes in (19)F chemical shifts of tyrosine residues in the free protein
299 ffects have significant contributions to the chemical shift of Xe in the cage and enabled the replica
300 use the linear temperature dependence of the chemical shift of xenon dissolved in adipose tissue to d