ライフサイエンスコーパス: chemical shift

1 yield and leading to compounds with similar chemical shifts.

2 drastic changes in the (11)B and (29)Si NMR chemical shifts.

3 esidues to determine backbone and side-chain chemical shifts.

4 e set of sodium-dependent substrate-specific chemical shifts.

5 ein structure and dynamics through (19)F NMR chemical shifts.

6 were characterized by monitoring (13) C NMR chemical shifts.

7 oligomeric form of apo fl TIA1, based on NMR chemical shifts.

8 to the amine and identifiable based on (13)C chemical shifts.

9 absorbed by 2MI is determined from its (1)H chemical shifts.

10 ed using descriptors comprised of atomic NMR chemical shifts ((13)C and (15)N NMR) and corresponding

11 s stabilized at low pH and that its backbone chemical shifts, (15)N relaxation rates, and (1)H-(15)N

12 tion structures derived from measured proton chemical shifts, (3)J-values, and (1)H-(1)H-NOESY contac

13 l of aromaticity), NICS (nucleus-independent chemical shift), ACID (anisotropy of the induced current

14 ural motifs are identified by querying these chemical shifts against the new MSMMDBs.

15 Using NMR chemical shift analyses, molecular dynamics simulations,

16 The chemical shift analysis of the proton signals from the s

17 Natural chemical shift analysis of this chemical shielding tenso

18 Chemical shift analysis reveals that the CdiA-CT(MHI813)

19 d experiments and nuclear magnetic resonance chemical shift analysis, we now report that Fin binds to

20 Nucleus independent chemical shift and anisotropy of induced current density

21 BD units, as revealed by nucleus-independent chemical shift and anisotropy of the induced current den

22 Detailed analysis of chemical shift and intensity changes lead to high-resolu

23 imaging that differentiate signals based on chemical shift and relaxation times.

24 The unique up-field (1)H-NMR chemical shift and the highly efficient incorporation of

25 (denoted Al(IV)-2) experiences an increased chemical shift and unique quadrupolar parameters relativ

26 uctures was supported by nucleus-independent chemical shifts and anisotropy of induced current densit

27 within biomolecules, both by monitoring NMR chemical shifts and by potential perturbation of the tau

28 calculations of olefin strain energies, NMR chemical shifts and coupling constants (DU8+).

29 A spin system matrix that parametrizes chemical shifts and coupling constants among spins provi

30 Theoretical studies with nucleus-independent chemical shifts and natural bond orbital analysis reveal

31 gh sensitivity to pH in their backbone amide chemical shifts and protein regions undergoing a global

32 Here we use NMR chemical shifts and residual dipolar couplings as struct

33 ure prediction methods, ab initio calculated chemical shifts and solid-state NMR experiments are powe

34 induced current density, nucleus independent chemical shift, and 2D isochemical shielding surface).

35 ion- and solid-state NMR to measure dipolar, chemical shift, and quadrupolar tensors in aqueous solut

36 onal NMR data such as J couplings, isotropic chemical shifts, and nuclear Overhauser effects (NOEs)/r

37 raints for the bound state are obtained from chemical shifts, and site-specific dynamics of the bound

38 ncements, residual dipolar couplings (RDCs), chemical shifts, and small-angle scattering.

39 ural models, as assessed by the experimental chemical shifts, and thus we determine a magnetostructur

40 sidual dipolar couplings (RDCs) and residual chemical shift anisotropies (RCSAs), has emerged as a po

41 experimental (13) C{(1) H} REDOR and (13) C chemical shift anisotropy (CSA) tensor values.

42 are identified by comparison with the (31)P chemical shift anisotropy of synthetic metaphosphates of

43 Chemical shift anisotropy parameters, spin-lattice relax

44 Residual dipolar couplings and residual chemical shift anisotropy provide a spatial view of the

45 -(13)C(alpha) dipolar tensor and carboxylate chemical shift anisotropy tensor of aspartate.

46 X. autotrophicus, the metaphosphates have a chemical shift anisotropy that is consistent with an ave

47 > (1)/2) to 2D correlations, to analysis of chemical shift anisotropy, providing unprecedented struc

48 MR studies together with nucleus-independent chemical shifts, anisotropy-induced current density, and

49 (119)Sn NMR chemical shifts are a sensitive probe of the halide coor

50 ltiple regions with overlapping and changing chemical shifts are accurately tracked.

51 ied, found to be intimately mixed, and their chemical shifts are compared with other MXenes.

52 PMAS shows two neighboring resonances, whose chemical shifts are consistent with carbamate (at 165 pp

53 The excited state backbone chemical shifts are indicative of a contiguous helix (re

54 Unexpectedly, two sets of chemical shifts are observed, indicating the coexistence

55 f IL-8 (1-66) are immobilized and that their chemical shifts are perturbed upon binding to CXCR1, dem

56 Signals from Gln, Glu with chemical shift around 2.4 ppm, from Cr, PCr, and GABA at

57 nts were used to assign lipid (1)H and (13)C chemical shifts as a function of lipid identity and conf

58 (1)H and (15)N chemical shifts as well as (1)J(NH) coupling constants r

59 e can apply solid-state NMR, ranging from 1D chemical shift assignments (and additional parameters, C

60 edge of the time evolution of the process or chemical shift assignments of the various species.

61 py was performed for backbone and side-chain chemical-shift assignments of monomeric pEAbeta (3-42) i

62 cleophile linkage, with smaller decreases in chemical shift at all other sites.

63 zeolite moiety characterized by a broad (1)H chemical shift at ca. 12-15 ppm that is reported here fo

64 Chemical shift-based secondary structure prediction conf

65 tainties in crystal structures determined by chemical-shift-based NMR crystallography.

66 COordiNated Chemical Shifts bEhavior (CONCISE) analysis provides nov

67 NMR species that resonates at the identical chemical shift but that is not in dipolar contact with (

68 Using the exquisite diagnostic power of NMR chemical shifts, Byun et al. demonstrate that the extent

69 In this work, we developed NMR chemical shift calculation protocols using a machine lea

70 of the unique conformations, and (5) DFT NMR chemical shift calculation.

71 edure was developed for performing (13)C NMR chemical shift calculations employing density functional

72 of the signal with increasing water content, chemical shift calculations, and the direct comparison w

73 Nucleus-independent chemical shift calculations, NMR spectroscopy, and X-ray

74 troscopy, in addition to nucleus-independent chemical shift calculations, provides evidence that thes

75 was confirmed by quantum mechanics-based NMR chemical shift calculations.

76 such models rely on determining the signs of chemical shift changes between the conformational states

77 folate reductase (DHFR), using only unsigned chemical shift changes for backbone amides and carbonyls

78 find that CS-Rosetta sampling with unsigned chemical shift changes generates a diversity of structur

79 pected from such modulation are confirmed by chemical shift changes in both observed ring C-H and cal

80 eveal unexpected large and alternating (13)C chemical shift changes in the K-state propagating away f

81 D1 core upon VX-809 binding is observed from chemical shift changes in the NMR spectra of residues in

82 Chemical shift changes occurred in the amino acids locat

83 An inter-residue correlation analysis of the chemical shift changes provides evidence of allosteric c

84 describe the use of routine 1D NMR spectra (chemical shifts, chemical shift dispersion, coupling con

85 interactive effect of functional group(s) on chemical shifts combine to hinder their effectiveness.

86 ns to quantum-mechanical calculations of NMR chemical shifts, comparison to a crystal structure of a

87 nfield shifted carbonyl chemical shifts, the chemical shift correlations of Cbeta-Hbeta of Snn and Ca

88 5-hydroxytryptophan result in characteristic chemical shift correlations suited for their identificat

89 itivity-enhanced two-dimensional (13)C/(13)C chemical shift correlations via proton driven spin diffu

90 which are clearly distinct from random coil chemical shift correlations.

91 s of Snn and isoAsp and found characteristic chemical shift correlations.

92 ecause the accessible information, typically chemical shifts (CS) from nuclear magnetic resonance exp

93 Experimental chemical shifts (CS) from solution and solid state magic

94 combination of fragment modeling with sparse chemical shift data can determine the structure of an al

95 The preassigned NMR chemical shift data is shown to be vital for NMR structu

96 For MTAB-AuNRs, no chemical shift data nor ligand density data suggest that

97 charide standards was undertaken to generate chemical shift data providing insights into spectral cha

98 in the rotating frame, and exchange-induced chemical shift data reveals a bifurcated assembly mechan

99 With the assigned chemical shift data, we analyzed the permethylated sampl

100 ndary structure from backbone and side-chain chemical shift data.

101 is model is confirmed using the experimental chemical shift data.

102 established combining 1D/2D NMR techniques, chemical shift databases, pH measurements and, finally,

103 ever, for Sup35NM, like many large proteins, chemical shift degeneracy limits the usefulness of this

104 ex biomolecules and systems with significant chemical-shift degeneracy.

105 indicated by its highly shielded (29)Si NMR chemical shift (delta(29)Si = -155) and is firmly establ

106 re requires predicted or experimental carbon chemical shifts (deltac) databases and displays results

107 gent, TBBA showed much higher differences in chemical shifts (Deltadelta(PM)) than the conventional M

108 the DFT-calculated (and observed) (15)N NMR chemical shift (deltaNA) of the five different azine-sub

109 )(POCOP)Ir(CO) species show an Ir-H (1)H NMR chemical shift dependence on the number of equivalents o

110 multiple functional states with distinct NMR chemical shifts, depending on binding status at both bin

111 Residue-specific chemical shifts derived from our study enable the accura

112 nd-binding sites in a protein, which we call chemical shift detection of allostery participants (CAP)

113 Upon binding of the RNA, NMR chemical shift deviations are observed in both RRMs, sug

114 In addition, the diastereotopic CH2D proton chemical shift difference for tricarbonyl(1-chloro-2-deu

115 We have recently shown that the small proton chemical shift difference in 2-methyl-1-(methyl-d)piperi

116 In comparison, large (15)N chemical shift differences are observed between bilayer-

117 t differences Deltaomega and the equilibrium chemical shift differences Deltadelta of these states.

118 on between the relaxation dispersion derived chemical shift differences Deltaomega and the equilibriu

119 In addition, the chemical shift differences of selected (19)F probes make

120 mino acid residues, as revealed by their NMR chemical-shift differences.

121 Significant sources of such artifacts are chemical shift dispersion due to the high magnetic field

122 rogen dimensions with their inherently large chemical shift dispersion lies in the use of sparse non-

123 flexibility leading to a scaling of the NMR chemical shift dispersion, and a large portion of the ba

124 of routine 1D NMR spectra (chemical shifts, chemical shift dispersion, coupling constants) of molecu

125 t of the free guest, is the largest (1)H NMR chemical shift displacement resulting from an antiaromat

126 -phase and out-of-phase echoes, required for chemical shift (Dixon) reconstruction, in the same repet

127 TCR beta-chain dynamics reveals significant chemical shift effects in sites removed from the MHC-bin

128 fter bariatric surgery by using quantitative chemical shift-encoded (CSE) MRI and to compare with cha

129 linical evaluation and MRI with a multi-echo chemical shift-encoded (MECSE) gradient-echo sequence fo

130 (edema), respectively, were assessed with a chemical shift-encoded Dixon sequence and multiecho spin

131 Fat fraction maps were generated from chemical shift-encoded imaging (eight echo times).

132 Complex chemical shift-encoded magnetic resonance (MR) examinati

133 as estimated by using a confounder-corrected chemical shift-encoded MR imaging method with hybrid com

134 Participants underwent quantitative US and chemical shift-encoded MRI liver examinations.

135 Background Advanced confounder-corrected chemical shift-encoded MRI-derived proton density fat fr

136 However, exchange occurring during chemical shift evolution periods can also influence the

137 "), the analysis of exchange across multiple chemical shift evolution periods has received less atten

138 alytical procedure based on highly selective chemical shift filters followed by TOCSY, which allows u

139 of all sets of experimental/calculated (13)C chemical shifts for aiding the correct configuration ass

140 ng the lack of fast methods to compute (13)C chemical shifts for carbons bearing heavy atoms.

141 sity functional theory, (1) H and (13) C NMR chemical shifts for the literature-proposed strychnine s

142 a large variation of susceptibility values, chemical shift from tissue fat, and noisier data arising

143 Chemical shifts from Nuclear Magnetic Resonance (NMR) ar

144 Results also encompass (13)C and (19)F NMR chemical shifts, from both tautomers of 2-fluorohistidin

145 ts commonly used for prediction of (13)C NMR chemical shifts, from which the B3LYP/cc-pVDZ level of t

146 A consistent steric effect on chemical shift has been observed for N-alkyl pyrazole an

147 ly (1) H-(15) N dipolar couplings and (15) N chemical shifts have been routinely assessed in oriented

148 e, consistent with previous predictions from chemical shift hypersurfaces and validated by the x-ray

149 of imaging glucose metabolism in vivo by MRI chemical shift imaging (CSI) experiments that relies on

150 measure hepatic and pancreatic fat, we used chemical shift imaging (in-phase and out-of-phase), meas

151 Proton chemical shift imaging of the brain was performed in a c

152 for tissue segmentation followed by 31P MRS, chemical shift imaging scan with 84 voxels of data colle

153 quired diffusion tensor imaging, multiplanar chemical shift imaging, and cognitive measures requiring

154 n state is necessary to elicit a (129)Xe NMR chemical shift in cryptophane-based sensing.

155 analyses from a large data set of (13)C NMR chemical shifts in DMSO are presented with TMS as the ca

156 form of the buried volume and the (77)Se NMR chemical shift, in particular the sigmayy component of t

157 (13)C chemical shifts indicate that the C-terminal MPER-TMD is

158 riazole groups have been prepared, and (19)F chemical shifts indicate that these triazole groups are

159 Solid-state NMR chemical shifts indicate the prolyl amide bond in the pi

160 (13)C NMR chemical shifts indicated that the T43I substitution inc

161 Chemical shift information derived from relaxation dispe

162 ferences between the calculated/experimental chemical shifts instead of the shifts themselves led to

163 ine ethyl ester, as a viable DNP probe whose chemical shift is sensitive to the physiological pH rang

164 the sign and magnitude of the pseudocontact chemical shift, is extremely sensitive to minimal struct

165 blished temperature-dependent (1)H and (17)O chemical shifts, linewidths, and spin-lattice relaxation

166 Using NMR chemical shift mapping and mutagenesis, we identified a

167 Using this mutant and NMR chemical shift mapping experiments, we show that arginin

168 crystal structure of BhCBM56 and NMR-derived chemical shift mapping of the binding site revealed a be

169 lyze mixtures by considering (31)P nuclei as chemical shift markers.

170 pin-spin coupling constant analysis, and NMR chemical shifts measurements, while the absolute configu

171 d a signal drop in the intramural nodules on chemical shift MRI.

172 In this sense, nucleus-independent chemical shift (NICS) and anisotropy of the induced curr

173 icity is corroborated by nucleus-independent chemical shift (NICS) indices.

174 Computed nucleus-independent chemical shifts (NICS) for several ESPT examples (includ

175 On the basis of computed nucleus independent chemical shifts, NICS(1)(zz), and harmonic oscillator mo

176 es were studied with the nucleus-independent chemical shift (NICSzz), anisotropy of the current (indu

177 Circular dichroism, (13) C(alpha) chemical shifts, NOE, and hydrogen exchange rates reveal

178 two-dimensional NMR experiments (correlated chemical shifts, nuclear Overhauser effects, residual di

179 Only the (15)N chemical shift of A280 (the first residue of SP1) change

180 Additionally, we observed no change in the chemical shift of AFCA-encapsulated (129)Xe after beta-C

181 The chemical shift of Li polysulfides in (7) Li NMR spectros

182 of H(+) absorbed is determined from the (1)H chemical shift of methylphosphonic acid.

183 ,gamma-unsaturated alpha-keto esters and the chemical shift of the alpha-proton in starting nucleophi

184 we resolved and assigned the (13)C and (15)N chemical shifts of 29 residues of the TM domain, which y

185 This protocol can calculate the NMR chemical shifts of a set of molecules using any availabl

186 ructural motif(s), first, the (1)H and (13)C chemical shifts of all the individual spin systems are e

187 49 structures by matching the changes in the chemical shifts of CaM upon Ng13-49 binding from nuclear

188 8)O-induced isotope effects on the (13)C NMR chemical shifts of cyclohexene-1,2-dicarboxylate monoani

189 noanion in chloroform-d and on the (19)F NMR chemical shifts of difluoromaleate monoanion in D(2)O ha

190 uclear magnetic resonance technique that the chemical shifts of glucose H-6 and alpha-carbon protons

191 Isotropic and anisotropic (31)P chemical shifts of hydrated whole cells indicate the coe

192 nly the measurement of the pH-sensitive (1)H chemical shifts of indicator molecules and do not requir

193 AR MSMMDB, was derived from experimental NMR chemical shifts of known metabolites taken from the COLM

194 r MSMMDB, pNMR MSMMDB, is based on predicted chemical shifts of metabolites of several existing large

195 Moreover, H(N) chemical shifts of micelle-bound BM2 lack the periodic t

196 troscopy the effects of ring currents on the chemical shifts of nearby protons are relatively well un

197 Deviation in Shifts (BIRDS), which utilizes chemical shifts of non-exchangeable protons from macrocy

198 od requires only the measurement of the (1)H chemical shifts of our reporter ligands, glycolate and s

199 ent of all (1)H, (13)C and (15)N random coil chemical shifts of pGlu in short reference peptides led

200 FTY720-ceramide binding resulted in chemical shifts of residues residing at the N terminus o

201 tubular CA assemblies, (15)N and (13)C ssNMR chemical shifts of segmentally labeled VLPs with and wit

202 MR spectroscopy to assign all (1)H and (13)C chemical shifts of Snn and isoAsp and found characterist

203 The chemical shifts of the (1)H nuclei in CH(3) and NH(3) re

204 nges to both CaM lobes as indicated by amide chemical shifts of the amino acids of CaM in (1)H-(15)N

205 on and X-ray scattering profiles and the NMR chemical shifts of the disordered N terminal (SH4UD) of

206 ons were then derived using the experimental chemical shifts of the Htt peptide at low and neutral pH

207 pairs that are distinct from the random coil chemical shifts of the natural amino-acid residues.

208 which are defined by sets of (1)H and (13)C chemical shifts of the same spin system.

209 pH 5 and 8.5, as evidenced by the changes in chemical shifts of the three major reactive phosphate gr

210 celerated strategy for the estimation of NMR chemical-shifts of large macromolecular complexes based

211 Monitoring either chemical shift or coupling constant versus THF concentra

212 sites to be resolved on the basis of proton chemical shifts or by varying the mixing time used for (

213 ing the pH dependence of protein and peptide chemical shifts outside the range of physiological value

214 r X-ray crystallography along with extensive chemical shift overlap and broadened linewidths associat

215 peptides led to the identification of unique chemical shift pairs that are distinct from the random c

216 1500 MHz for (1)H) the (17)O quadrupolar and chemical shift parameters were determined for the two ox

217 ted to systematically explore alterations in chemical shift patterns due to variations in other exper

218 Together with chemical shifts, peak broadening, and results of molecul

219 Use of NMR chemical shift perturbation (CSP) mapping technique reve

220 Chemical shift perturbation analysis by (1)H-(15)N heter

221 Finally, we used NMR chemical shift perturbation analysis to gain molecular i

222 tensities of Abeta(M1-42) with no observable chemical shift perturbation indicated the formation of a

223 Molecular docking, chemical shift perturbation measurement, and mutagenesis

224 Here, using NMR chemical shift perturbation, analytical ultracentrifugat

225 Using NMR chemical-shift perturbation (CSP) analysis, we identifie

226 opL, together with phylogenetic analysis and chemical-shift perturbation experiments, identified cons

227 -bond contributions of protonation-dependent chemical shift perturbations (CSPs) in model tripeptides

228 The resulting NMR chemical shift perturbations (CSPs) of each mutant revea

229 he ACPS binding interface on holo-ACPP using chemical shift perturbations and by determining the rela

230 Chemical shift perturbations and intra- and intermolecul

231 We use NMR chemical shift perturbations and relaxation dispersion i

232 NMR chemical shift perturbations demonstrate that a positive

233 se-causing mutations, and observe widespread chemical shift perturbations for methyl groups in Z AAT

234 hat SYNPO binding induces small but definite chemical shift perturbations in the WW2 domain, confirmi

235 of these ligands by mapping (1)H-(15)N HSQC chemical shift perturbations to our new NMR structure.

236 Using NMR chemical shift perturbations, we confirmed that Ca(2+) b

237 tion of molecular mechanics force fields and chemical shift prediction algorithms.

238 ilities are largely not available in current chemical shift prediction software.

239 , X-ray crystallography, and structure-based chemical shift predictions to explore the structural bas

240 pH effects into empirical and semiempirical chemical shift predictors.

241 Chemical shifts present crucial information about an NMR

242 saturation transfer (DEST), relaxation, and chemical shift projection NMR analyses with fluorescence

243 The (1)H chemical shift properties in other small polar and non-p

244 the angular-dependent dipolar couplings and chemical shifts provide a direct input for structure cal

245 advantage of the high sensitivity and broad chemical shift range of (19)F nuclei and leveraged the r

246 edited NMR experiment that covers the entire chemical shift range of drug-like (19) F motifs in a sin

247 od is provided with a library containing the chemical shift ranges of 81 common faecal metabolites fo

248 To provide chemical shift reference data suitable for comparison wi

249 resonances for the 2-propanol solvent, whose chemical shifts report on the internal reactor temperatu

250 luding radii of gyration of the proteins and chemical shifts, residual dipolar couplings, paramagneti

251 ment justifying its use for a wide range RNA chemical shift resonance assignment problems.

252 as changes in (1)H-(13)C couplings and (13)C chemical shifts, respectively, between two measurements

253 roposed, based on crystal structures and NMR chemical shifts, respectively.

254 A major improvement was achieved by chemical shift selective suppression of signals that are

255 (15)N-(29)Si coupling constants and (29)Si chemical shifts show a high and dependable correlation w

256 er, NMR spectra reveal sharp resonances with chemical shifts showing [Formula: see text] to be intrin

257 Chemical shift SI index did not differ between metastase

258 uscle)), T2-weighted histogram features, and chemical shift SI index.

259 s together with molecular modeling using NMR chemical shifts suggest that new interactions involving

260 and grading of fatty pancreas through simple chemical shift techniques.

261 are a density functional theory (DFT)-based chemical shift tensor analysis of the alkylidyne carbon

262 ding to a detailed analysis of the (13)C NMR chemical shift tensor of the alpha-carbon.

263 anced (195)Pt spectrum, allowing the (195)Pt chemical shift tensor parameters to be determined.

264 and dynamic, as revealed by their (13)C NMR chemical shift tensors.

265 additional (133)Cs NMR signal with a unique chemical shift that is attributed to Cs atoms terminatin

266 MAS solid-state NMR spectra, show (13)Calpha chemical shifts that are highly like patient fibrils.

267 elix, whereas residues 1-5 and 29-35 display chemical shifts that are indicative of random coil or be

268 f Snn are the two downfield shifted carbonyl chemical shifts, the chemical shift correlations of Cbet

269 When these states have distinct chemical shifts, the measurement of relaxation by NMR ma

270 ant role in the carbene-selenium (77) Se NMR chemical shift, thus triggering a non-linear behavior of

271 ermediate conformational exchange on the NMR chemical shift timescale.

272 a(2+) in the slow exchange regime at the NMR chemical shift timescale.

273 such a manner that makes the computation of chemical shifts tractable for a large number of conforma

274 cal considerations, NMR assignments, and NMR chemical shift trends reported here will prove useful in

275 nding of structural, stereochemical, and NMR chemical shift trends, which were used along with nucleo

276 ulations with experimental and computational chemical shift uncertainties.

277 (1)H chemical shifts up to 11.8 ppm revealed that certain che

278 s intrinsically challenging to calculate NMR chemical shifts using high-level DFT when the conformati

279 dihedral angles predicted based on secondary chemical shifts using torsion angle likeliness obtained

280 Although the ca. 13 ppm chemical shift value is consistent with computational pr

281 bond equalization and a nucleus-independent chemical shift value lower than that of benzene.

282 e also developed tools to visualize assigned chemical shift values and to convert between NMR-STAR an

283 cal shift with pressure, we have derived the chemical shift values of the low- and high-pressure stat

284 bound guest molecules, which are observed at chemical shift values of up to 24 parts per million (ppm

285 ass sample was confidently assigned based on chemical shift values, which are highly sensitive to loc

286 file format and vice versa, and to visualize chemical shift values.

287 thC) orbital, explaining the more deshielded chemical shift values; it also leads to an increased ele

288 tion products, a significant increase in NMR chemical shift was observed directly adjacent to the epo

289 A single set of (13)C and (15)N chemical shifts was observed for residues in the four re

290 ntal spectra, error analysis and dipolar and chemical shift wave plotting.

291 lution mass spectrometry, and calculated NMR chemical shifts, we identified the products to be isoind

292 edictions were better at this, but (1) H NMR chemical shifts were helpful.

293 The chemical shifts were obtained by (1)H, (13)C, and (207)P

294 he RRVs of tetrasaccharides, anomeric proton chemical shifts were utilized to predict the correspondi

295 method (nuclear spin-spin coupling and (13)C chemical shifts) which we term DU8+ is recommended as th

296 By following changes in chemical shift with pressure, we have derived the chemic

297 energy and good correlation of the (1)H NMR chemical shift with the substituent constant sigma(p).

298 By combining NMR chemical shifts with molecular dynamics simulations, we

299 ison of the experimental (13)C and (15)N NMR chemical shifts with those obtained computationally.

300 erimentally determined data (e.g., (13)C NMR chemical shifts) with those predicted for all possible t