data_5139 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5139 _Entry.Title ; Solution structure of lactam analogue (DDap) of HIV gp41 600-612 loop ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-09-06 _Entry.Accession_date 2001-09-06 _Entry.Last_release_date 2015-04-16 _Entry.Original_release_date 2015-04-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 3.1.1.77 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Angelique 'Phan Chan Du' . . . 5139 2 David Limal . . . 5139 3 Vincent Semetey . . . 5139 4 Hayet Dali . . . 5139 5 Michel Jolivet . . . 5139 6 Claude Desgranges . . . 5139 7 'Manh Thong' Cung . . . 5139 8 'Jean Paul' Briand . . . 5139 9 'Marie Christine' Petit . . . 5139 10 Sylviane Muller . . . 5139 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5139 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 84 5139 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2008-07-16 2001-09-06 update BMRB 'Updating non-standard residue' 5139 2 . . 2008-03-24 2001-09-06 update BMRB . 5139 1 . . 2003-01-28 2001-09-06 original author . 5139 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5108 'DapE (Ace)IWG(Dap)SGKLIETTA analogue of HIV GP41' 5139 BMRB 5109 'DabD (Ace)IWG(DAB)SGKLIDTTA analogue of HIV GP41' 5139 BMRB 5110 'HCYS (ACE)IWG(BCX)SGKLICTTA analogue of HIV GP41' 5139 BMRB 5111 'HSER (ACE)IWGC(BSE)GKLICTTA analogue of HIV GP41' 5139 BMRB 5136 'EDap (Ace)IWGESGKLI(DAB)TTA analogue of HIV GP41' 5139 BMRB 5137 'DapD (Ace)IWG(DAP)SGKLIDTTA analogue of HIV GP41' 5139 BMRB 5138 'EDap (Ace)IWGESGKLI(DNP)TTA analogue of HIV GP41' 5139 BMRB 5140 'DDab (Ace)IWGDSGKLI(Dab)TTA analogue of HIV GP41' 5139 PDB 1JC8 'BMRB Entry Tracking System' 5139 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5139 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22269625 _Citation.DOI . _Citation.PubMed_ID 12381305 _Citation.Full_citation . _Citation.Title ; Structural and Immunological Characterization of Heteroclitic Peptide Analogues Corresponding to the 600-612 Region of the HIV Envelope gp41 Glycoprotein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 323 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 503 _Citation.Page_last 521 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Angelique Du . P.C. . 5139 1 2 David Limal . . . 5139 1 3 Vincent Semetey . . . 5139 1 4 Hayet Dali . . . 5139 1 5 Michel Jolivet . . . 5139 1 6 Claude Desgranges . . . 5139 1 7 Manh Cung . T. . 5139 1 8 Jean Briand . P. . 5139 1 9 Marie Petit . C. . 5139 1 10 Sylviane Muller . . . 5139 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID HIV 5139 1 'cyclic peptide' 5139 1 gp41 5139 1 'lactam bond' 5139 1 peptidomimetics 5139 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DDap _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DDap _Assembly.Entry_ID 5139 _Assembly.ID 1 _Assembly.Name 'DDap (Ace)IWGDSGKLI(DNP)TTA analogue of HIV GP41' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5139 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'DDap (Ace)IWGDSGKLI(DNP)TTA analogue of HIV GP41' 1 $DDap . . . native . . . . . 5139 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1JC8 . . . . . . 5139 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID DDap abbreviation 5139 1 'DDap (Ace)IWGDSGKLI(DNP)TTA analogue of HIV GP41' system 5139 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DDap _Entity.Sf_category entity _Entity.Sf_framecode DDap _Entity.Entry_ID 5139 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DDap analogue peptide of gp41 600-612 loop' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XIWGDSGKLIXTTA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2005-11-24 _Entity.DB_query_revised_last_date 2003-02-02 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID DDap abbreviation 5139 1 'DDap analogue peptide of gp41 600-612 loop' common 5139 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 2 ACE . 5139 1 2 2 ILE . 5139 1 3 3 TRP . 5139 1 4 4 GLY . 5139 1 5 5 ASP . 5139 1 6 6 SER . 5139 1 7 7 GLY . 5139 1 8 8 LYS . 5139 1 9 9 LEU . 5139 1 10 10 ILE . 5139 1 11 11 DNP . 5139 1 12 12 THR . 5139 1 13 13 THR . 5139 1 14 14 ALA . 5139 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ACE 1 1 5139 1 . ILE 2 2 5139 1 . TRP 3 3 5139 1 . GLY 4 4 5139 1 . ASP 5 5 5139 1 . SER 6 6 5139 1 . GLY 7 7 5139 1 . LYS 8 8 5139 1 . LEU 9 9 5139 1 . ILE 10 10 5139 1 . DNP 11 11 5139 1 . THR 12 12 5139 1 . THR 13 13 5139 1 . ALA 14 14 5139 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5139 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DDap . 12721 virus . 'Lentivirus human immunodeficiency virus' HIV . . Virus . Lentivirus 'human immunodeficiency virus' . . . . . . . . . . . . . 5139 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5139 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DDap . 'chemical synthesis' . . . . . . . . . . . . . . . . 5139 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 5139 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 5139 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 5139 ACE CC=O SMILES_CANONICAL CACTVS 3.341 5139 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5139 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 5139 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 5139 ACE O=CC SMILES ACDLabs 10.04 5139 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 5139 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5139 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 5139 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 5139 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 5139 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 5139 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 5139 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 5139 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 5139 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 5139 ACE 2 . SING C CH3 no N 2 . 5139 ACE 3 . SING C H no N 3 . 5139 ACE 4 . SING CH3 H1 no N 4 . 5139 ACE 5 . SING CH3 H2 no N 5 . 5139 ACE 6 . SING CH3 H3 no N 6 . 5139 ACE stop_ save_ save_chem_comp_DNP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DNP _Chem_comp.Entry_ID 5139 _Chem_comp.ID DNP _Chem_comp.Provenance PDB _Chem_comp.Name 3-AMINO-ALANINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DNP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DNP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H9 N2 O2' _Chem_comp.Formula_weight 105.116 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 09:48:01 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)O)N)[NH3+] SMILES 'OpenEye OEToolkits' 1.5.0 5139 DNP C([C@@H](C(=O)O)N)[NH3+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5139 DNP InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/t2-/m0/s1 InChI InChI 1.03 5139 DNP N[C@@H](C[NH3+])C(O)=O SMILES_CANONICAL CACTVS 3.341 5139 DNP N[CH](C[NH3+])C(O)=O SMILES CACTVS 3.341 5139 DNP O=C(O)C(N)C[NH3+] SMILES ACDLabs 10.04 5139 DNP PECYZEOJVXMISF-REOHCLBHSA-O InChIKey InChI 1.03 5139 DNP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 3-ammonio-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 5139 DNP [(2S)-2-amino-3-hydroxy-3-oxo-propyl]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5139 DNP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 3.529 . -3.318 . -3.985 . -0.628 1.524 0.396 1 . 5139 DNP CA . CA . . C . . S 0 . . . . no no . . . . 2.438 . -3.192 . -4.996 . -0.258 0.104 0.464 2 . 5139 DNP CB . CB . . C . . N 0 . . . . no no . . . . 2.136 . -4.527 . -5.619 . -1.178 -0.707 -0.451 3 . 5139 DNP NG . NG . . N . . N 1 . . . . no no . . . . 2.033 . -5.559 . -4.528 . -2.579 -0.449 -0.089 4 . 5139 DNP C . C . . C . . N 0 . . . . no no . . . . 1.189 . -2.710 . -4.272 . 1.171 -0.065 0.015 5 . 5139 DNP O . O . . O . . N 0 . . . . no no . . . . 0.251 . -2.328 . -4.924 . 1.699 0.792 -0.653 6 . 5139 DNP OXT . OXT . . O . . N 0 . . . . no yes . . . . 1.182 . -2.770 . -2.967 . 1.857 -1.166 0.358 7 . 5139 DNP H . H . . H . . N 0 . . . . no no . . . . 4.009 . -4.155 . -3.844 . 0.064 2.030 0.928 8 . 5139 DNP H2 . H2 . . H . . N 0 . . . . no yes . . . . 4.364 . -3.748 . -4.381 . -0.518 1.807 -0.566 9 . 5139 DNP HA . HA . . H . . N 0 . . . . no no . . . . 2.711 . -2.452 . -5.735 . -0.361 -0.250 1.489 10 . 5139 DNP HB2 . HB2 . . H . . N 0 . . . . no no . . . . 2.900 . -4.800 . -6.332 . -1.011 -0.415 -1.487 11 . 5139 DNP HB3 . HB3 . . H . . N 0 . . . . no no . . . . 1.186 . -4.449 . -6.141 . -0.963 -1.769 -0.333 12 . 5139 DNP HG1 . HG1 . . H . . N 0 . . . . no no . . . . 2.149 . -5.119 . -3.587 . -2.734 -0.720 0.870 13 . 5139 DNP HG2 . HG2 . . H . . N 0 . . . . no no . . . . 2.748 . -6.302 . -4.693 . -2.778 0.534 -0.198 14 . 5139 DNP HG3 . HG3 . . H . . N 0 . . . . no no . . . . 1.083 . -5.993 . -4.559 . -3.186 -0.984 -0.692 15 . 5139 DNP HXT . HXT . . H . . N 0 . . . . no yes . . . . 0.402 . -2.469 . -2.515 . 2.773 -1.274 0.071 16 . 5139 DNP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 5139 DNP 2 . SING N H no N 2 . 5139 DNP 3 . SING N H2 no N 3 . 5139 DNP 4 . SING CA CB no N 4 . 5139 DNP 5 . SING CA C no N 5 . 5139 DNP 6 . SING CA HA no N 6 . 5139 DNP 7 . SING CB NG no N 7 . 5139 DNP 8 . SING CB HB2 no N 8 . 5139 DNP 9 . SING CB HB3 no N 9 . 5139 DNP 10 . SING NG HG1 no N 10 . 5139 DNP 11 . SING NG HG2 no N 11 . 5139 DNP 12 . SING NG HG3 no N 12 . 5139 DNP 13 . DOUB C O no N 13 . 5139 DNP 14 . SING C OXT no N 14 . 5139 DNP 15 . SING OXT HXT no N 15 . 5139 DNP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5139 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DDap analogue peptide of gp41 600-612 loop' . . . 1 $DDap . . 2 . . mM . . . . 5139 1 2 DMSO [U-2H] . . . . . . 100 . . % . . . . 5139 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5139 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'The sample was dissolved in DMSO, no pH value is normaly applicable.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm 5139 1 temperature 298 . K 5139 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5139 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details 'Bruker GMBH' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5139 1 processing 5139 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5139 _Software.ID 2 _Software.Name XEASY _Software.Version 1.2 _Software.Details ; Bartels C., Xia T., Billeter M., Guentert P. and Wuethrich K. (1995) J. Biomol. NMR, 5, 1-10. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5139 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5139 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details ; Guentert P., Mumethaler C.and Wuethrich K. (1997) J. Mol. Biol., 273, 283-298. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5139 3 stop_ save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 5139 _Software.ID 4 _Software.Name DISCOVER _Software.Version 3 _Software.Details 'Molecular Simulation Inc., San Diego' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5139 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5139 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5139 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AVANCE . 600 . . . 5139 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5139 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5139 1 2 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5139 1 3 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5139 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5139 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 internal cylindrical parallel . . . . . . 5139 1 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5139 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 TOCSY 1 $sample_1 . 5139 1 2 DQF-COSY 1 $sample_1 . 5139 1 3 '2D NOESY' 1 $sample_1 . 5139 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ILE H H 1 7.83 . . 1 . . . . . . . . 5139 1 2 . 1 1 2 2 ILE HA H 1 4.11 . . 1 . . . . . . . . 5139 1 3 . 1 1 2 2 ILE HB H 1 1.63 . . 1 . . . . . . . . 5139 1 4 . 1 1 2 2 ILE HG12 H 1 1.30 . . 2 . . . . . . . . 5139 1 5 . 1 1 2 2 ILE HG13 H 1 1.30 . . 2 . . . . . . . . 5139 1 6 . 1 1 2 2 ILE HG21 H 1 1.00 . . 1 . . . . . . . . 5139 1 7 . 1 1 2 2 ILE HG22 H 1 1.00 . . 1 . . . . . . . . 5139 1 8 . 1 1 2 2 ILE HG23 H 1 1.00 . . 1 . . . . . . . . 5139 1 9 . 1 1 2 2 ILE HD11 H 1 0.73 . . 1 . . . . . . . . 5139 1 10 . 1 1 2 2 ILE HD12 H 1 0.73 . . 1 . . . . . . . . 5139 1 11 . 1 1 2 2 ILE HD13 H 1 0.73 . . 1 . . . . . . . . 5139 1 12 . 1 1 3 3 TRP H H 1 7.98 . . 1 . . . . . . . . 5139 1 13 . 1 1 3 3 TRP HA H 1 4.54 . . 1 . . . . . . . . 5139 1 14 . 1 1 3 3 TRP HB2 H 1 2.97 . . 2 . . . . . . . . 5139 1 15 . 1 1 3 3 TRP HB3 H 1 3.13 . . 2 . . . . . . . . 5139 1 16 . 1 1 3 3 TRP HD1 H 1 7.13 . . 1 . . . . . . . . 5139 1 17 . 1 1 3 3 TRP HE1 H 1 10.81 . . 3 . . . . . . . . 5139 1 18 . 1 1 3 3 TRP HE3 H 1 7.55 . . 3 . . . . . . . . 5139 1 19 . 1 1 3 3 TRP HZ2 H 1 7.05 . . 3 . . . . . . . . 5139 1 20 . 1 1 3 3 TRP HZ3 H 1 6.95 . . 3 . . . . . . . . 5139 1 21 . 1 1 3 3 TRP HH2 H 1 7.30 . . 1 . . . . . . . . 5139 1 22 . 1 1 4 4 GLY H H 1 8.18 . . 1 . . . . . . . . 5139 1 23 . 1 1 4 4 GLY HA2 H 1 3.70 . . 1 . . . . . . . . 5139 1 24 . 1 1 4 4 GLY HA3 H 1 3.70 . . 1 . . . . . . . . 5139 1 25 . 1 1 5 5 ASP H H 1 8.18 . . 1 . . . . . . . . 5139 1 26 . 1 1 5 5 ASP HA H 1 4.64 . . 1 . . . . . . . . 5139 1 27 . 1 1 5 5 ASP HB2 H 1 2.53 . . 2 . . . . . . . . 5139 1 28 . 1 1 5 5 ASP HB3 H 1 2.68 . . 2 . . . . . . . . 5139 1 29 . 1 1 6 6 SER H H 1 8.11 . . 1 . . . . . . . . 5139 1 30 . 1 1 6 6 SER HA H 1 4.96 . . 1 . . . . . . . . 5139 1 31 . 1 1 6 6 SER HB2 H 1 3.65 . . 2 . . . . . . . . 5139 1 32 . 1 1 6 6 SER HB3 H 1 4.06 . . 2 . . . . . . . . 5139 1 33 . 1 1 7 7 GLY H H 1 8.63 . . 1 . . . . . . . . 5139 1 34 . 1 1 7 7 GLY HA2 H 1 3.52 . . 2 . . . . . . . . 5139 1 35 . 1 1 7 7 GLY HA3 H 1 3.80 . . 2 . . . . . . . . 5139 1 36 . 1 1 8 8 LYS H H 1 7.59 . . 1 . . . . . . . . 5139 1 37 . 1 1 8 8 LYS HA H 1 4.22 . . 1 . . . . . . . . 5139 1 38 . 1 1 8 8 LYS HB2 H 1 1.80 . . 1 . . . . . . . . 5139 1 39 . 1 1 8 8 LYS HB3 H 1 1.80 . . 1 . . . . . . . . 5139 1 40 . 1 1 8 8 LYS HG2 H 1 1.52 . . 1 . . . . . . . . 5139 1 41 . 1 1 8 8 LYS HG3 H 1 1.52 . . 1 . . . . . . . . 5139 1 42 . 1 1 8 8 LYS HD2 H 1 1.25 . . 1 . . . . . . . . 5139 1 43 . 1 1 8 8 LYS HD3 H 1 1.25 . . 1 . . . . . . . . 5139 1 44 . 1 1 8 8 LYS HE2 H 1 2.81 . . 1 . . . . . . . . 5139 1 45 . 1 1 8 8 LYS HE3 H 1 2.81 . . 1 . . . . . . . . 5139 1 46 . 1 1 9 9 LEU H H 1 7.94 . . 1 . . . . . . . . 5139 1 47 . 1 1 9 9 LEU HA H 1 4.12 . . 1 . . . . . . . . 5139 1 48 . 1 1 9 9 LEU HB2 H 1 1.50 . . 1 . . . . . . . . 5139 1 49 . 1 1 9 9 LEU HB3 H 1 1.50 . . 1 . . . . . . . . 5139 1 50 . 1 1 9 9 LEU HD11 H 1 0.81 . . 2 . . . . . . . . 5139 1 51 . 1 1 9 9 LEU HD12 H 1 0.81 . . 2 . . . . . . . . 5139 1 52 . 1 1 9 9 LEU HD13 H 1 0.81 . . 2 . . . . . . . . 5139 1 53 . 1 1 9 9 LEU HD21 H 1 0.88 . . 2 . . . . . . . . 5139 1 54 . 1 1 9 9 LEU HD22 H 1 0.88 . . 2 . . . . . . . . 5139 1 55 . 1 1 9 9 LEU HD23 H 1 0.88 . . 2 . . . . . . . . 5139 1 56 . 1 1 10 10 ILE H H 1 7.39 . . 1 . . . . . . . . 5139 1 57 . 1 1 10 10 ILE HA H 1 4.12 . . 1 . . . . . . . . 5139 1 58 . 1 1 10 10 ILE HB H 1 1.69 . . 1 . . . . . . . . 5139 1 59 . 1 1 10 10 ILE HG12 H 1 1.45 . . 1 . . . . . . . . 5139 1 60 . 1 1 10 10 ILE HG13 H 1 1.45 . . 1 . . . . . . . . 5139 1 61 . 1 1 10 10 ILE HG21 H 1 1.05 . . 1 . . . . . . . . 5139 1 62 . 1 1 10 10 ILE HG22 H 1 1.05 . . 1 . . . . . . . . 5139 1 63 . 1 1 10 10 ILE HG23 H 1 1.05 . . 1 . . . . . . . . 5139 1 64 . 1 1 11 11 DNP H H 1 8.33 . . 1 . . . . . . . . 5139 1 65 . 1 1 11 11 DNP HA H 1 4.60 . . 1 . . . . . . . . 5139 1 66 . 1 1 11 11 DNP HB2 H 1 2.98 . . 2 . . . . . . . . 5139 1 67 . 1 1 11 11 DNP HB3 H 1 3.60 . . 2 . . . . . . . . 5139 1 68 . 1 1 12 12 THR H H 1 7.60 . . 1 . . . . . . . . 5139 1 69 . 1 1 12 12 THR HA H 1 4.40 . . 1 . . . . . . . . 5139 1 70 . 1 1 12 12 THR HB H 1 3.98 . . 1 . . . . . . . . 5139 1 71 . 1 1 12 12 THR HG21 H 1 1.02 . . 1 . . . . . . . . 5139 1 72 . 1 1 12 12 THR HG22 H 1 1.02 . . 1 . . . . . . . . 5139 1 73 . 1 1 12 12 THR HG23 H 1 1.02 . . 1 . . . . . . . . 5139 1 74 . 1 1 13 13 THR H H 1 7.75 . . 1 . . . . . . . . 5139 1 75 . 1 1 13 13 THR HA H 1 4.21 . . 1 . . . . . . . . 5139 1 76 . 1 1 13 13 THR HB H 1 4.03 . . 1 . . . . . . . . 5139 1 77 . 1 1 13 13 THR HG21 H 1 1.04 . . 1 . . . . . . . . 5139 1 78 . 1 1 13 13 THR HG22 H 1 1.04 . . 1 . . . . . . . . 5139 1 79 . 1 1 13 13 THR HG23 H 1 1.04 . . 1 . . . . . . . . 5139 1 80 . 1 1 14 14 ALA H H 1 8.03 . . 1 . . . . . . . . 5139 1 81 . 1 1 14 14 ALA HA H 1 4.18 . . 1 . . . . . . . . 5139 1 82 . 1 1 14 14 ALA HB1 H 1 1.26 . . 1 . . . . . . . . 5139 1 83 . 1 1 14 14 ALA HB2 H 1 1.26 . . 1 . . . . . . . . 5139 1 84 . 1 1 14 14 ALA HB3 H 1 1.26 . . 1 . . . . . . . . 5139 1 stop_ save_