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20231222210553.0 |
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231222s2003 xx ||||| 00| ||eng c |
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|a pubmed24n0420.xml
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|a (DE-627)NLM125831951
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|a (NLM)12820123
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
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|a Perczel, András
|e verfasserin
|4 aut
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|a Toward direct determination of conformations of protein building units from multidimensional NMR experiments. V. NMR chemical shielding analysis of N-formyl-serinamide, a model for polar side-chain containing peptides
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|c 2003
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 11.02.2004
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1157-1171, 2003
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|a Knowledge of chemical shift-structure relationships could greatly facilitate the NMR chemical shift assignment and structure refinement processes that occur during peptide/protein structure determination via NMR spectroscopy. To determine whether such correlations exist for polar side chain containing amino acid residues the serine dipeptide model, For-L-Ser-NH(2), was studied. Using the GIAO-RHF/6-31+G(d) and GIAO-RHF/TZ2P levels of theory the NMR chemical shifts of all hydrogen ((1)H(N), (1)H(alpha), (1)H(beta1), (1)H(beta2)), carbon ((13)C(alpha), (13)C(beta), (13)C') and nitrogen ((15)N) atoms have been computed for all 44 stable conformers of For-L-Ser-NH(2). An attempt was made to establish correlation between chemical shift of each nucleus and the major conformational variables (omega(0), phi, psi, omega(1), chi,(1) and chi(2)). At both levels of theory a linear correlation can be observed between (1)H(alpha)/phi, (13)C(alpha)/phi, and (13)C(alpha)/psi. These results indicate that the backbone and side-chain structures of For-L-Ser-NH(2) have a strong influence on its chemical shifts
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Dipeptides
|2 NLM
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|a Peptides
|2 NLM
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|a Proteins
|2 NLM
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|a Serine
|2 NLM
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|a 452VLY9402
|2 NLM
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|a Füzéry, Anna K
|e verfasserin
|4 aut
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|a Császár, Attila G
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 24(2003), 10 vom: 30. Juli, Seite 1157-71
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:24
|g year:2003
|g number:10
|g day:30
|g month:07
|g pages:1157-71
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|a AR
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|d 24
|j 2003
|e 10
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|h 1157-71
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