data_4213 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Retro-inverso analogue of G-H loop of VP1 in FMD virus ; _BMRB_accession_number 4213 _BMRB_flat_file_name bmr4213.str _Entry_type original _Submission_date 1998-05-23 _Accession_date 1998-05-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Petit M. C. . 2 Benkirane N. . . 3 Guichard G. . . 4 'Phan Chan Du' A. . . 5 Cung M. T. . 6 Briand J. P. . 7 Muller S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-11 update BMRB 'Updating non-standard residue' 2008-03-24 update BMRB . 2000-03-10 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of a retro-inverso peptide analogue mimicking the foot-and-mouth disease virus major antigenic site. Structural basis for its antigenic cross-reactivity with the parent peptide. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99121111 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Petit M. C. . 2 Benkirane N. . . 3 Guichard G. . . 4 'Phan Chan Du' A. . . 5 Cung M. T. . 6 Briand J. P. . 7 Muller S. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'Journal of Biological Chemistry' _Journal_volume 274 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3686 _Page_last 3692 _Year 1999 _Details . loop_ _Keyword antigen FMDV peptidomimetic retro-inverso stop_ save_ ################################## # Molecular system description # ################################## save_A_system _Saveframe_category molecular_system _Mol_system_name 'retro-inverso peptide' _Abbreviation_common peptide _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'retro-inverso peptide' $A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details ; This peptide is a synthetic peptide. It sequence corresponds to the major immunogen region of the Foot-and-Mouth-Disease Virus (FMDV) serotype A variant USA. The goal of this study is to develop a peptide that can be used as a synthetic vaccine. For this reason the authors used a retro-inverso strategy in order to enhance its stability in vivo. Retro-inverso means that it was synthesized using D-residues and sequence was inverted regarding the sequence in the protein (parent peptide - see 1bcv ). The idea is to keep the orientations of the residues side-chains as it is in the parent peptide. For more details about the retro-inverso peptides, the antigenicity and immunogenicity of retro-inverso petidomimetics please see Guichard et al. (1994) Proc. Natl.Acad. Sci. USA , 91, pp 9765-9769 Muller et al. (1995) Peptide Research, 8 pp 138-144. The parent peptide corresponds to the sequence 141-159 of VP1 protein of the capsid of FMD virus. In this retro-inverso peptide the numbering of the residues is made as following : 159 is at its N-terminal part , it correspond to a isobutyl-malonate (LML) in order to mimic the C-terminal part of the parent peptide; At the C-terminal part of the retro-inverso peptidomimetics NH2-CO (CAG) was added in order to mimic the N-terminal of the parent peptide. The Het group NH2-CO has the number 140. All non glycine residues present a D configuration. MLEU presents a L configuration, because it occurred less restraints violations during DYANA calculations than the D isomer. 'LML was introduced in DYANA library as well as D-residues.' 'PHI angles of D-residues were set in the [10,170] interval during structure calculations.' In this peptide we found that the only the region from 151 to 159 is exhibiting structural motifs which are untypical beta-turns. 6 betas turns were found involving the following residues : 156-159 for 53 % of the structures, 155-158 for 30% of the structures , 153-156 for 46 % of the structures, 151-154 for 53% of the structures, 148-151 for 30% of the structures and 145-148 (RGD) for 13 % of the structures. The optimal fit on backbone atoms was found on the 150-158 region with a rmsd of 0.8 A. ; save_ ######################## # Monomeric polymers # ######################## save_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'retro-inverso peptide' _Molecular_mass . _Mol_thiol_state 'not present' _Details 'CONH2 is covalently attached to the C terminal glycine G141 by an amide linkage.' ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; XXXXXXXXXXGXXGXXGXGX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 159 LML 2 158 DGN 3 157 DAR 4 156 DAL 5 155 DVA 6 154 DAR 7 153 DPR 8 152 DAL 9 151 DLE 10 150 DSN 11 149 GLY 12 148 DPN 13 147 DAS 14 146 GLY 15 145 DAR 16 144 DVA 17 143 GLY 18 142 DSN 19 141 GLY 20 140 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DSN _Saveframe_category polymer_residue _Mol_type 'D-peptide linking' _Name_common D-SERINE _BMRB_code . _PDB_code DSN _Standard_residue_derivative . _Molecular_mass 105.093 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 11:48:02 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG HG ? ? stop_ save_ save_chem_comp_DGN _Saveframe_category polymer_residue _Mol_type 'D-peptide linking' _Name_common D-GLUTAMINE _BMRB_code . _PDB_code DGN _Standard_residue_derivative . _Molecular_mass 146.144 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 11:49:35 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? NE2 NE2 N . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HE21 HE21 H . 0 . ? HE22 HE22 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE1 ? ? SING CD NE2 ? ? SING NE2 HE21 ? ? SING NE2 HE22 ? ? stop_ save_ save_chem_comp_DVA _Saveframe_category polymer_residue _Mol_type 'D-peptide linking' _Name_common D-VALINE _BMRB_code . _PDB_code DVA _Standard_residue_derivative . _Molecular_mass 117.146 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 11:52:13 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG1 CG1 C . 0 . ? CG2 CG2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HG11 HG11 H . 0 . ? HG12 HG12 H . 0 . ? HG13 HG13 H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 H . 0 . ? HG23 HG23 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG1 ? ? SING CB CG2 ? ? SING CB HB ? ? SING CG1 HG11 ? ? SING CG1 HG12 ? ? SING CG1 HG13 ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DAR _Saveframe_category polymer_residue _Mol_type 'D-peptide linking' _Name_common D-ARGININE _BMRB_code . _PDB_code DAR _Standard_residue_derivative . _Molecular_mass 175.209 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 11:53:57 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? NE NE N . 0 . ? CZ CZ C . 0 . ? NH1 NH1 N . 0 . ? NH2 NH2 N . 1 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE HE H . 0 . ? HH11 HH11 H . 0 . ? HH12 HH12 H . 0 . ? HH21 HH21 H . 0 . ? HH22 HH22 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD NE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING NE CZ ? ? SING NE HE ? ? SING CZ NH1 ? ? DOUB CZ NH2 ? ? SING NH1 HH11 ? ? SING NH1 HH12 ? ? SING NH2 HH21 ? ? SING NH2 HH22 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DAS _Saveframe_category polymer_residue _Mol_type 'D-peptide linking' _Name_common 'D-ASPARTIC ACID' _BMRB_code . _PDB_code DAS _Standard_residue_derivative . _Molecular_mass 133.103 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 11:59:20 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? OD1 OD1 O . 0 . ? OD2 OD2 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD2 HD2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG OD1 ? ? SING CG OD2 ? ? SING OD2 HD2 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DPN _Saveframe_category polymer_residue _Mol_type 'D-peptide linking' _Name_common D-PHENYLALANINE _BMRB_code . _PDB_code DPN _Standard_residue_derivative . _Molecular_mass 165.189 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 12:00:47 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HZ HZ H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ HZ ? ? stop_ save_ save_chem_comp_DLE _Saveframe_category polymer_residue _Mol_type 'D-peptide linking' _Name_common D-LEUCINE _BMRB_code . _PDB_code DLE _Standard_residue_derivative . _Molecular_mass 131.173 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 12:02:43 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HD11 HD11 H . 0 . ? HD12 HD12 H . 0 . ? HD13 HD13 H . 0 . ? HD21 HD21 H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD1 ? ? SING CG CD2 ? ? SING CG HG ? ? SING CD1 HD11 ? ? SING CD1 HD12 ? ? SING CD1 HD13 ? ? SING CD2 HD21 ? ? SING CD2 HD22 ? ? SING CD2 HD23 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-peptide linking' _Name_common D-ALANINE _BMRB_code . _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 12:04:02 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DPR _Saveframe_category polymer_residue _Mol_type 'D-peptide linking' _Name_common D-PROLINE _BMRB_code . _PDB_code DPR _Standard_residue_derivative . _Molecular_mass 115.130 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 12:05:25 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD HD2 ? ? SING CD HD3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 13 13:32:02 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ save_chem_comp_LML _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'ISOBUTYL MALONIC ACID' _BMRB_code . _PDB_code LML _Standard_residue_derivative . _Molecular_mass 160.168 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 12:15:01 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? OXT OXT O . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? O2 O2 O . 0 . ? HXT HXT H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HG HG H . 0 . ? HD11 HD11 H . 0 . ? HD12 HD12 H . 0 . ? HD13 HD13 H . 0 . ? HD21 HD21 H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HO2 HO2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1 O1 ? ? SING C1 OXT ? ? SING C1 CA ? ? SING OXT HXT ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CG CD1 ? ? SING CG CD2 ? ? SING CG HG ? ? SING CD1 HD11 ? ? SING CD1 HD12 ? ? SING CD1 HD13 ? ? SING CD2 HD21 ? ? SING CD2 HD22 ? ? SING CD2 HD23 ? ? DOUB C O ? ? SING C O2 ? ? SING O2 HO2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $A n/a . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $A 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $A 2.6 mM . stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_ROESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.7 . n/a pressure 1 . atm temperature 285 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio_citation_label _Correction_value_citation_label H2O H 1 protons ppm . internal direct . . . $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref _Mol_system_component_name 'retro-inverso peptide' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 LML HA H 3.398 0.005 1 2 . 1 LML HB2 H 1.851 0.008 2 3 . 1 LML HB3 H 1.585 0.007 2 4 . 1 LML HG H 1.444 0.008 1 5 . 1 LML HD1 H 0.896 0.005 1 6 . 1 LML HD2 H 0.896 0.005 1 7 . 2 DGN H H 8.766 0.006 1 8 . 2 DGN HA H 4.384 0.008 1 9 . 2 DGN HB2 H 2.395 0.005 2 10 . 2 DGN HB3 H 2.260 0.011 2 11 . 2 DGN HG2 H 1.938 0.007 1 12 . 2 DGN HG3 H 1.938 0.007 1 13 . 3 DAR H H 8.840 0.006 1 14 . 3 DAR HA H 4.209 0.007 1 15 . 3 DAR HB2 H 1.872 0.010 2 16 . 3 DAR HB3 H 1.802 0.007 2 17 . 3 DAR HG2 H 1.666 0.008 1 18 . 3 DAR HG3 H 1.666 0.008 1 19 . 3 DAR HD2 H 3.187 0.006 1 20 . 3 DAR HD3 H 3.187 0.006 1 21 . 3 DAR HE H 7.831 0.005 1 22 . 4 DAL H H 8.221 0.004 1 23 . 4 DAL HA H 4.281 0.001 1 24 . 4 DAL HB H 1.373 0.004 1 25 . 5 DVA H H 8.135 0.006 1 26 . 5 DVA HA H 4.052 0.007 1 27 . 5 DVA HB H 2.040 0.012 1 28 . 5 DVA HG1 H 0.955 0.005 1 29 . 5 DVA HG2 H 0.918 0.014 1 30 . 6 DAR H H 8.551 0.006 1 31 . 6 DAR HA H 4.643 0.007 1 32 . 6 DAR HB2 H 1.841 0.008 1 33 . 6 DAR HB3 H 1.841 0.008 1 34 . 6 DAR HG2 H 1.729 0.005 2 35 . 6 DAR HG3 H 1.666 0.005 2 36 . 6 DAR HD2 H 3.208 0.007 1 37 . 6 DAR HD3 H 3.208 0.007 1 38 . 6 DAR HE H 7.256 0.005 1 39 . 7 DPR HA H 4.382 0.005 1 40 . 7 DPR HB2 H 2.307 0.015 2 41 . 7 DPR HB3 H 1.885 0.008 2 42 . 7 DPR HG2 H 2.018 0.008 1 43 . 7 DPR HG3 H 2.018 0.008 1 44 . 7 DPR HD2 H 3.838 0.008 2 45 . 7 DPR HD3 H 3.639 0.009 2 46 . 8 DAL H H 8.573 0.004 1 47 . 8 DAL HA H 4.281 0.002 1 48 . 8 DAL HB H 1.389 0.006 1 49 . 9 DLE H H 8.448 0.005 1 50 . 9 DLE HA H 4.380 0.005 1 51 . 9 DLE HB2 H 1.676 0.015 1 52 . 9 DLE HB3 H 1.676 0.015 1 53 . 9 DLE HG H 1.635 0.005 1 54 . 9 DLE HD1 H 0.926 0.005 1 55 . 9 DLE HD2 H 0.873 0.008 1 56 . 10 DSN H H 8.442 0.014 1 57 . 10 DSN HA H 4.429 0.012 1 58 . 10 DSN HB2 H 3.949 0.017 2 59 . 10 DSN HB3 H 3.868 0.012 2 60 . 10 DSN HG H 1.454 0.000 1 61 . 11 GLY H H 8.539 0.006 1 62 . 11 GLY HA2 H 3.933 0.002 1 63 . 11 GLY HA3 H 3.933 0.002 1 64 . 12 DPN H H 8.306 0.006 1 65 . 12 DPN HA H 4.604 0.007 1 66 . 12 DPN HB2 H 3.114 0.013 2 67 . 12 DPN HB3 H 3.049 0.008 2 68 . 12 DPN HD1 H 7.259 0.003 1 69 . 12 DPN HE1 H 7.359 0.003 1 70 . 12 DPN HE2 H 7.359 0.003 1 71 . 12 DPN HD2 H 7.259 0.003 1 72 . 13 DAS H H 8.396 0.006 1 73 . 13 DAS HA H 4.529 0.008 1 74 . 13 DAS HB2 H 2.672 0.003 1 75 . 13 DAS HB3 H 2.672 0.003 1 76 . 14 GLY H H 7.954 0.007 1 77 . 14 GLY HA2 H 3.906 0.000 2 78 . 14 GLY HA3 H 3.837 0.001 2 79 . 15 DAR H H 8.128 0.003 1 80 . 15 DAR HA H 4.334 0.007 1 81 . 15 DAR HB2 H 1.830 0.008 1 82 . 15 DAR HB3 H 1.830 0.008 1 83 . 15 DAR HG2 H 1.605 0.007 1 84 . 15 DAR HG3 H 1.605 0.007 1 85 . 15 DAR HD2 H 3.179 0.009 1 86 . 15 DAR HD3 H 3.179 0.009 1 87 . 15 DAR HE H 7.412 0.006 1 88 . 16 DVA H H 8.358 0.006 1 89 . 16 DVA HA H 4.102 0.004 1 90 . 16 DVA HB H 2.086 0.014 1 91 . 16 DVA HG1 H 0.983 0.001 1 92 . 16 DVA HG2 H 0.961 0.010 1 93 . 17 GLY H H 8.693 0.006 1 94 . 17 GLY HA2 H 4.049 0.012 2 95 . 17 GLY HA3 H 3.978 0.002 2 96 . 18 DSN H H 8.453 0.005 1 97 . 18 DSN HA H 4.415 0.010 1 98 . 18 DSN HB2 H 3.929 0.001 2 99 . 18 DSN HB3 H 3.875 0.006 2 100 . 19 GLY H H 8.670 0.006 1 101 . 19 GLY HA2 H 3.923 0.012 1 102 . 19 GLY HA3 H 3.923 0.012 1 stop_ save_