abstract：:Although beta-lactoglobulin (beta-LG) has been studied extensively for more than 50 years, its physical properties in solution are not yet understood fully in terms of its three-dimensional (3D) structure. For example, despite a recent high-resolution crystal structure, it is still not clear why the two common variant...

journal_title：Journal of biomolecular NMR

authors： Uhrínová S,Uhrín D,Denton H,Smith M,Sawyer L,Barlow PN

更新日期：1998-07-01 00:00:00

abstract：:An 'isotopomer-selected NOE' (ISNOE) method for the unequivocal identification of mutually hydrogen-bond-linked hydroxyl groups is described. It relies on the fact that the OH group's signal patterns obtained for a partially deuterated sample originate from both isotopomers of the 'partner' hydroxyl, whereas a NOE for...

journal_title：Journal of biomolecular NMR

authors： Dabrowski J,Grosskurth H,Baust C,Nifant'ev NE

更新日期：1998-07-01 00:00:00

abstract：:A method, based on linewidth measurements, is described which permits the rapid and facile determination of JHNH alpha coupling constants from 15N labeled proteins. Using appropriately processed HMQC-J data, we have found that a simple linear relationship exists between the half-height linewidth (delta nu1/2) of 15N-1...

journal_title：Journal of biomolecular NMR

authors： Wishart DS,Wang Y

更新日期：1998-04-01 00:00:00

abstract：:A computer program has been developed to accurately and automatically predict the 1H and 13C chemical shifts of unassigned proteins on the basis of sequence homology. The program (called SHIFTY) uses standard sequence alignment techniques to compare the sequence of an unassigned protein against the BioMagResBank--a pu...

journal_title：Journal of biomolecular NMR

authors： Wishart DS,Watson MS,Boyko RF,Sykes BD

更新日期：1997-12-01 00:00:00

abstract：:One of the major bottlenecks in the determination of proteinstructures by NMR is in the evaluation of the data produced by theexperiments. An important step in this process is assignment, where thepeaks in the spectra are assigned to specific spins within specificresidues. In this paper, we discuss a spin system assig...

journal_title：Journal of biomolecular NMR

authors： Croft D,Kemmink J,Neidig KP,Oschkinat H

更新日期：1997-10-01 00:00:00

abstract：:The first reconstitution of an Fe2S2 ferredoxin with a diamagnetic prosthetic group was recently described [Kazanis et al. (1995) J. Am. Chem. Soc., 117, 6625-6626]. The replacement of the iron-sulfur cluster of the bacterial ferredoxin putidaredoxin (Pdx) by gallium (Ga3+) renders the protein diamagnetic and permits ...

journal_title：Journal of biomolecular NMR

authors： Kazanis S,Pochapsky TC

更新日期：1997-06-01 00:00:00

abstract：:We present a computer algorithm for the automated assignment of polypeptide backbone and 13C beta resonances of a protein of known primary sequence. Input to the algorithm consists of cross peaks from several 3D NMR experiments: HNCA, HN(CA)CO, HN(CA)HA, HNCACB, COCAH, HCA(CO)N, HNCO, HN(CO)CA, HN(COCA)HA, and CBCA(CO...

journal_title：Journal of biomolecular NMR

authors： Lukin JA,Gove AP,Talukdar SN,Ho C

更新日期：1997-02-01 00:00:00

abstract：:We present heteronuclear three-dimensional gradient-NMR techniques for the resonanceassignment of exchangeable (-OH and -NH) protons in uniformly 13C isotopically enrichedoligosaccharides and for the measurement of 1H-1H nuclear Overhauser enhancementsinvolving these protons. These techniques are derived from conventi...

journal_title：Journal of biomolecular NMR

authors： Harris R,Rutherford TJ,Milton MJ,Homans SW

更新日期：1997-01-01 00:00:00

abstract：:We report here the backbone 1HN, 15N, 13C alpha, 13CO, and 1H alpha NMR assignments for the catalytic domain of human fibroblast collagenase (HFC). Three independent assignment pathways (matching 1H, 13C alpha, and 13CO resonances) were used to establish sequential connections. The connections using 13C alpha resonanc...

journal_title：Journal of biomolecular NMR

authors： McCoy MA,Dellwo MJ,Schneider DM,Banks TM,Falvo J,Vavra KJ,Mathiowetz AM,Qoronfleh MW,Ciccarelli R,Cook ER,Pulvino TA,Wahl RC,Wang H

更新日期：1997-01-01 00:00:00

abstract：:The human alpha 3-chain type VI collagen C-terminal Kunitz domain fragment (alpha 3(VI)) has been studied by two dimensional 1H-1H and 1H-13C NMR spectroscopy at 303 K. It is shown that the secondary structure of the protein is strikingly similar to that of BPTI, and a number of unusual H alpha chemical shifts, which ...

journal_title：Journal of biomolecular NMR

authors： Sørensen MD,Kristensen SM,Bjørn S,Norris K,Olsen O,Led JJ

更新日期：1996-12-01 00:00:00

abstract：:We have developed an improved isotope-filtered pulse scheme in combination with a double-tuned filter, a hyperbolic secant inversion pulse, and a z-filter with a pulsed field gradient. These filtering pulse schemes have been incorporated into several one-, two-, and three-dimensional experiments, which were applied to...

journal_title：Journal of biomolecular NMR

authors： Ogura K,Terasawa H,Inagaki F

更新日期：1996-12-01 00:00:00

abstract：:RC-RNase is a pyrimidine-guanine sequence-specific ribonuclease and a sialic-acid-binding lectin purified from Rana catesbeiana (bullfrog) oocytes. This 111-amino acid protein exhibits cytotoxicity toward several tumor cell lines. In this paper we report the assignments of proton NMR resonances and the identification ...

journal_title：Journal of biomolecular NMR

authors： Chen C,Hom K,Huang RF,Chou PJ,Liao YD,Huang T

更新日期：1996-10-01 00:00:00

abstract：:A new homonuclear Hartmann-Hahn-type mixing scheme is introduced that effects coherence transfer between resonances in two separated frequency bands. The mixing scheme relies on the irradiation of two-band selective shaped pulses that are expanded in an MLEV-16 supercycle. Similar to heteronuclear Hartmann-Hahn experi...

journal_title：Journal of biomolecular NMR

authors： Carlomagno T,Maurer M,Sattler M,Schwendinger MG,Glaser SJ,Griesinger C

更新日期：1996-09-01 00:00:00

abstract：:The solution structure of the SH3 domain of human p56 Lck tyrosine kinase (Lck-SH3) has been determined by multidimensional heteronuclear NMR spectroscopy. The structure was calculated from a total of 935 experimental restraints comprising 785 distance restraints derived from 1017 assigned NOE cross peaks and 150 dihe...

journal_title：Journal of biomolecular NMR

authors： Hiroaki H,Klaus W,Senn H

更新日期：1996-09-01 00:00:00

abstract：:Nearly complete backbone 1H, 15N and 13C signal assignments are reported for beta-hydroxydecanoyl thiol ester dehydrase, a 39-kDa homodimer containing 342 amino acids. Although 15N relaxation data show that the protein has a rotational correlation time of 18 ns, assignments were derived from triple-resonance experimen...

journal_title：Journal of biomolecular NMR

authors： Copié V,Battles JA,Schwab JM,Torchia DA

更新日期：1996-06-01 00:00:00

abstract：:Pulsed field gradients were incorporated into the HCACO experiment for acquiring spectra on isotopically enriched protein samples dissolved in H2O. Excellent water suppression and spectral quality were achieved using the modified pulse sequence (gd-HCACO), as demonstrated for a 13C-/15N-labeled sample of the SH2 domai...

journal_title：Journal of biomolecular NMR

authors： Zhang W,Gmeiner WH

更新日期：1996-05-01 00:00:00

abstract：:A simple constant-time 3D heteronuclear NMR pulse sequence has been developed to quantitatively determine the heteronuclear three-bond couplings 3J(HN,C') and 3J(H beta,C') in uniformly 13C-enriched proteins. The protocols for measuring accurate coupling constants are based on 1H,13C-heteronuclear relayed E.COSY [Schm...

journal_title：Journal of biomolecular NMR

authors： Schmidt JM,Löhr F,Rüterjans H

更新日期：1996-03-01 00:00:00

abstract：:The solution molecular structure of the four-iron ferredoxin (Fd) from the hyperthermophilic archaeon Thermococcus litoralis (Tl) has been investigated by 1H NMR spectroscopy. TOCSY and NOESY experiments in H2O, tailored to detect both weakly and strongly relaxed resonances, together with steady-state NOEs in both H2O...

journal_title：Journal of biomolecular NMR

authors： Donaire A,Zhou ZH,Adams MM,La Mar GN

更新日期：1996-01-01 00:00:00

abstract：:Time-averaged restraints in molecular dynamics simulations offer a means to account for the averaging that is implicit in NMR spectroscopic data. We present a systematic investigation of the parameters which characterise time-averaged distance restraints. Using previously published data for a small protein, chymotryps...

journal_title：Journal of biomolecular NMR

authors： Nanzer AP,van Gunsteren WF,Torda AE

更新日期：1995-11-01 00:00:00

abstract：:The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs runni...

journal_title：Journal of biomolecular NMR

authors： Delaglio F,Grzesiek S,Vuister GW,Zhu G,Pfeifer J,Bax A

更新日期：1995-11-01 00:00:00

abstract：:A new protocol is described for obtaining intraresidual and sequential correlations between carbonyl carbons and amide (1)H and (15)N resonances of amino acids. Frequency labeling of (13)CO spins occurs during a period required for the (13)C(α)-(15)N polarization transfer, leading to an optimized transfer efficiency. ...

journal_title：Journal of biomolecular NMR

authors： Löhr F,Rüterjans H

更新日期：1995-09-01 00:00:00

abstract：:Three different conformations of proline rings in a protein in solution, Up, Down and Twist, have been distinguished, and stereospecific assignments of the pyrrolidine beta-, gamma- and delta-hydrogens have been made on the basis of 1H-1H vicinal coupling constant patterns and intraresidue NOEs. For all three conforma...

journal_title：Journal of biomolecular NMR

authors： Cai M,Huang Y,Liu J,Krishnamoorthi R

更新日期：1995-09-01 00:00:00

abstract：:Spectral densities of the 15N amide in Escherichia coli ribonuclease HI, obtained from NMR relaxation experiments, were compared with those calculated using a molecular dynamics (MD) simulation. All calculations and comparisons assumed that the auto-correlation function describing the internal motions of the molecule ...

journal_title：Journal of biomolecular NMR

authors： Ishima R,Yamasaki K,Saito M,Nagayama K

更新日期：1995-09-01 00:00:00

abstract：:Selective water excitation schemes are provided which rely on the radiation damping effect in probeheads characterized by high quality factors. The schemes are implemented in homonuclear NOE and ROE experiments, designed for the selective observation of water-protein cross peaks and their assignment using standard pro...

journal_title：Journal of biomolecular NMR

authors： Otting G,Liepinsh E

更新日期：1995-06-01 00:00:00

abstract：:2D 15N-1H correlation spectra are ideal for measuring backbone amide populations to determine amide exchange protection factors in studies of protein folding or other structural features. Most protein NMR spectroscopists use HSQC, which has been shown to be generally superior to HMQC in both resolution and sensitivity...

journal_title：Journal of biomolecular NMR

authors： Davis JH

更新日期：1995-06-01 00:00:00

abstract：:The use of pulsed field gradients in multiple-pulse NMR experiments has many advantages, including the possibility of obtaining excellent water suppression without the need for selective presaturation. In such gradient experiments the water magnetization is dephased deliberately; exchange between the saturated protons...

journal_title：Journal of biomolecular NMR

authors： Stonehouse J,Clowes RT,Shaw GL,Keeler J,Laue ED

更新日期：1995-04-01 00:00:00

abstract：:During the past three years it has become possible to compute ab initio the 13C, 15N and 19F NMR chemical shifts of many sites in native proteins. Chemical shifts are beginning to become a useful supplement to more established methods of solution structure determination, and may find utility in solid-state analysis as...

journal_title：Journal of biomolecular NMR

authors： Oldfield E

更新日期：1995-04-01 00:00:00

abstract：:A large portion of the 13C resonance assignments for murine epidermal growth factor (mEGF) at pH 3.1 and 28 degrees C has been determined at natural isotope abundance. Sequence-specific 13C assignments are reported for 100% of the assignable C alpha, 96% of the C beta, 86% of the aromatic and 70% of the remaining peri...

journal_title：Journal of biomolecular NMR

authors： Celda B,Biamonti C,Arnau MJ,Tejero R,Montelione GT

更新日期：1995-02-01 00:00:00

abstract：:Proton chemical shifts of a series of disordered linear peptides (H-Gly-Gly-X-Gly-Gly-OH, with X being one of the 20 naturally occurring amino acids) have been obtained using 1D and 2D 1H NMR at pH 5.0 as a function of temperature and solvent composition. The use of 2D methods has allowed some ambiguities in side-chai...

journal_title：Journal of biomolecular NMR

authors： Merutka G,Dyson HJ,Wright PE

更新日期：1995-01-01 00:00:00

abstract：:A three-dimensional 1H, 13C, 31P triple resonance experiment, HCP-CCH-TOCSY, is presented which provides unambiguous through-bond correlation of all 1H ribose protons on the 5' and 3' sides of the intervening phosphorus along the backbone bonding network in 13C-labeled RNA oligonucleotides. The correlation of the comp...

journal_title：Journal of biomolecular NMR

authors： Marino JP,Schwalbe H,Anklin C,Bermel W,Crothers DM,Griesinger C

更新日期：1995-01-01 00:00:00

abstract：:NMR View is a computer program designed for the visualization and analysis of NMR data. It allows the user to interact with a practically unlimited number of 2D, 3D and 4D NMR data files. Any number of spectral windows can be displayed on the screen in any size and location. Automatic peak picking and facilitated peak...

journal_title：Journal of biomolecular NMR

authors： Johnson BA,Blevins RA

更新日期：1994-09-01 00:00:00

abstract：:Three experiments are introduced to determine a complete set of coupling constants in RNA oligomers. In the HCCH-E.COSY experiment, the vicinal proton-proton coupling constants can be measured with high accuracy. In the P-FIDS-CT-HSQC experiment, vicinal proton-phosphorus and carbon-phosphorus couplings are measured t...

journal_title：Journal of biomolecular NMR

authors： Schwalbe H,Marino JP,King GC,Wechselberger R,Bermel W,Griesinger C

更新日期：1994-09-01 00:00:00

abstract：:Calculated coupling constants (3JHNH alpha, 1JC alpha H alpha, 2JC'H alpha, 1JC alpha N and 2JC alpha N) from our accompanying paper [Edison, A.S. et al. (1994) J. Biomol. NMR, 4, 519-542] have been used to generate error surfaces that can provide estimates of the phi and psi angles in proteins. We have used experimen...

journal_title：Journal of biomolecular NMR

authors： Edison AS,Weinhold F,Westler WM,Markley JL

更新日期：1994-07-01 00:00:00

abstract：:Two-dimensional versions of HNCA and HNCO experiments are described, which provide essentially the same information as the 3D sequence. A multiple-quantum coherence involving either 15N and 13C alpha or 15N and 13CO is created. One of the two frequencies is given by the middle point between the two cross peaks (zero- ...

journal_title：Journal of biomolecular NMR

authors： Simorre JP,Brutscher B,Caffrey MS,Marion D

更新日期：1994-05-01 00:00:00

abstract：:A comparison is made of the consequences of using time-averaged and conventional vicinal (3)J-coupling restraints in molecular dynamics refinement of an adenosine nucleoside model system. The target values for the restraints are derived from a 3-ns unrestrained molecular dynamics simulation. A comparison of the result...

journal_title：Journal of biomolecular NMR

authors： Pearlman DA

更新日期：1994-03-01 00:00:00

abstract：:The (1)H, (13)C and (15)N NMR resonances of the backbone of serine protease PB92 have been assigned. This 269-residue protein is one of the largest monomeric proteins assigned so far. The amount and quality of information available suggest that even larger proteins could be assigned with present methods. Measured chem...

journal_title：Journal of biomolecular NMR

authors： Fogh RH,Schipper D,Boelens R,Kaptein R

更新日期：1994-01-01 00:00:00

abstract：:Simulated neural networks are described which aid the assignment of protein NMR spectra. A network trained to recognize amino acid type from TOCSY data was trained on 148 assigned spin systems from E. coli acyl carrier proteins (ACPs) and tested on spin systems from spinach ACP, which has a 37% sequence homology with ...

journal_title：Journal of biomolecular NMR

authors： Hare BJ,Prestegard JH

更新日期：1994-01-01 00:00:00

abstract：:Melittin is a naturally occurring hexacosa peptide which forms an amphiphilic helix in methanol, a random coil in water, and a tetramer of helices at basic pH or in the presence of a high salt concentration. The monomeric structure in methanol has been well characterized by proton NMR (Pastore et al. (1989) Eur. Bioph...

journal_title：Journal of biomolecular NMR

authors： Buckley P,Edison AS,Kemple MD,Prendergast FG

更新日期：1993-11-01 00:00:00

abstract：:A new method, a restrained Monte Carlo (rMC) calculation, is demonstrated for generating high-resolution structures of DNA oligonucleotides in solution from interproton distance restraints and bounds derived from complete relaxation matrix analysis of two-dimensional nuclear Overhauser effect (NOE) spectral peak inten...

journal_title：Journal of biomolecular NMR

authors： Ulyanov NB,Schmitz U,James TL

更新日期：1993-09-01 00:00:00

abstract：:Senktide is a highly specific and potent analog of neurokinin B, the natural ligand of the tachykinin receptor NK-3. The membrane-bound conformation of senktide, interacting with negatively charged membrane vesicles composed of perdeuterated phosphatidylcholine and phosphatidylglycerol (70:30), has been investigated u...

journal_title：Journal of biomolecular NMR

authors： Bersch B,Koehl P,Nakatani Y,Ourisson G,Milon A

更新日期：1993-07-01 00:00:00