Hi Nic, thanks a lot! This was the solution as you suggested: I forgot to add the new residue into the link file to be patched with PEPT. SInce the involved
[CNS Yahoo group] peptide bond cut during annealing
peptide bond cut during annealing
Dear All, I was generated topologies/parameters for a new residue in a peptide. The generate.inp created a correct peptide bond from the new residue to the
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nmrlearner
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03-05-2012 04:04 AM
[CNS Yahoo group] Re: peptide bond cut during annealing
Re: peptide bond cut during annealing
Most likely, there is some error in topology. Please post your topology/parameter/link files for the unconventional residue.
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nmrlearner
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03-05-2012 04:04 AM
Improved accuracy in measuring one-bond and two-bond 15N,13Cα coupling constants in proteins by double-inphase/antiphase (DIPAP) spectroscopy
Improved accuracy in measuring one-bond and two-bond 15N,13Cα coupling constants in proteins by double-inphase/antiphase (DIPAP) spectroscopy
Abstract An extension to HN(CO-α/β-N,Cα-J)-TROSY (Permi and Annila in J Biomol NMR 16:221â??227, 2000) is proposed that permits the simultaneous determination of the four coupling constants 1 J Nâ?²(i)Cα(i), 2 J HN(i)Cα(i), 2 J Cα(iâ??1)Nâ?²(i), and 3 J Cα(iâ??1)HN(i) in 15N,13C-labeled proteins. Contrasting the original scheme, in which two separate subspectra exhibit the 2 J CαNâ?² coupling as inphase and antiphase splitting (IPAP), we...
nmrlearner
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06-10-2011 01:41 AM
[NMR paper] Protein heteronuclear NMR assignments using mean-field simulated annealing.
Protein heteronuclear NMR assignments using mean-field simulated annealing.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Protein heteronuclear NMR assignments using mean-field simulated annealing.
J Magn Reson. 1997 Mar;125(1):34-42
Authors: Buchler NE, Zuiderweg ER, Wang H, Goldstein RA
A computational method for the assignment of the NMR spectra of larger (21 kDa) proteins using a set of six of the most sensitive heteronuclear multidimensional nuclear magnetic...
nmrlearner
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08-22-2010 03:31 PM
[NMR paper] Protein heteronuclear NMR assignments using mean-field simulated annealing.
Protein heteronuclear NMR assignments using mean-field simulated annealing.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Protein heteronuclear NMR assignments using mean-field simulated annealing.
J Magn Reson. 1997 Mar;125(1):34-42
Authors: Buchler NE, Zuiderweg ER, Wang H, Goldstein RA
A computational method for the assignment of the NMR spectra of larger (21 kDa) proteins using a set of six of the most sensitive heteronuclear multidimensional nuclear magnetic...
nmrlearner
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08-22-2010 03:03 PM
[NMR paper] Simulated annealing with restrained molecular dynamics using a flexible restraint pot
Simulated annealing with restrained molecular dynamics using a flexible restraint potential: theory and evaluation with simulated NMR constraints.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www3.interscience.wiley.com-aboutus-images-wiley_interscience_pubmed_logo_FREE_120x27.gif http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.pubmedcentral.nih.gov-corehtml-pmc-pmcgifs-pubmed-pmc.gif Related Articles Simulated annealing with restrained molecular dynamics using a flexible restraint potential: theory and evaluation with simulated NMR constraints.
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nmrlearner
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08-22-2010 02:27 PM
[NMR paper] NMR strategy for determining Xaa-Pro peptide bond configurations in proteins: mutants
NMR strategy for determining Xaa-Pro peptide bond configurations in proteins: mutants of staphylococcal nuclease with altered configuration at proline-117.
Related Articles NMR strategy for determining Xaa-Pro peptide bond configurations in proteins: mutants of staphylococcal nuclease with altered configuration at proline-117.
Biochemistry. 1993 Nov 9;32(44):11810-8
Authors: Hinck AP, Eberhardt ES, Markley JL
A general approach has been developed for configurational analysis (cis or trans) of Xaa-Pro peptide bonds in proteins. This approach,...
nmrlearner
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08-22-2010 03:01 AM
Prediction of Xaa-Pro peptide bond conformation from sequence and chemical shifts
Abstract We present a program, named Promega, to predict the Xaa-Pro peptide bond conformation on the basis of backbone chemical shifts and the amino acid sequence. Using a chemical shift database of proteins of known structure together with the PDB-extracted amino acid preference of cis Xaa-Pro peptide bonds, a cis/trans probability score is calculated from the backbone and 13Cβ chemical shifts of the proline and its neighboring residues. For an arbitrary number of input chemical shifts, which may include Pro-13Cγ, Promega calculates the statistical probability that a Xaa-Pro peptide bond...