data_15272 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15272 _Entry.Title ; The NMR solution structure of a pH sensitive,D-amino acid containing conopeptide, mr12 . ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-05-31 _Entry.Accession_date 2007-05-31 _Entry.Last_release_date 2008-06-12 _Entry.Original_release_date 2008-06-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Feijuan Huang . . . 15272 2 Weihong Du . . . 15272 3 Yuhong Han . . . 15272 4 Chunguang Wang . . . 15272 5 Chengwu Chi . . . 15272 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'M cono-toxin' . 15272 mr12 . 15272 'NMR solution structure' . 15272 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15272 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 86 15272 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 1 . . 2008-06-12 2007-05-31 original author . 15272 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15273 'conopeptide mr12 mutant' 15272 PDB 2JQB 'BMRB Entry Tracking System' 15272 PDB 2YYF 'Purification and structural characterization of a D-amino acid containing conopeptide, marmophine, from Conus marmoreus' 15272 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 15272 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18355315 _Citation.Full_citation . _Citation.Title 'Purification and structural characterization of a D-amino acid-containing conopeptide, conomarphin, from Conus marmoreus' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 275 _Citation.Journal_issue 9 _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 1976 _Citation.Page_last 1987 _Citation.Year 2008 _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 Yuhong Han . . . 15272 1 2 Feijuan Huang . . . 15272 1 3 Hui Jiang . . . 15272 1 4 Li Liu . . . 15272 1 5 Qi Wang . . . 15272 1 6 Yanfang Wang . . . 15272 1 7 Xiaoxia Shao . . . 15272 1 8 Chengwu Chi . . . 15272 1 9 Weihong Du . . . 15272 1 10 Chunguang Wang . . . 15272 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'M conotoxin' 15272 1 'NMR solution structure' 15272 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15272 _Assembly.ID 1 _Assembly.Name 'M cono-toxin mr12' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'chain A' 1 $mr12_at_pH5 A . yes native no no . . . 15272 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mr12_at_pH5 _Entity.Sf_category entity _Entity.Sf_framecode mr12_at_pH5 _Entity.Entry_ID 15272 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name mr12_at_pH5 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can DWEYHAHPKNSWT _Entity.Polymer_seq_one_letter_code DWEYHAHPKXNSXWT _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1935.080 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . ASP . 15272 1 2 . TRP . 15272 1 3 . GLU . 15272 1 4 . TYR . 15272 1 5 . HIS . 15272 1 6 . ALA . 15272 1 7 . HIS . 15272 1 8 . PRO . 15272 1 9 . LYS . 15272 1 10 . HYP . 15272 1 11 . ASN . 15272 1 12 . SER . 15272 1 13 . DPN . 15272 1 14 . TRP . 15272 1 15 . THR . 15272 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 . ASP 1 1 15272 1 . TRP 2 2 15272 1 . GLU 3 3 15272 1 . TYR 4 4 15272 1 . HIS 5 5 15272 1 . ALA 6 6 15272 1 . HIS 7 7 15272 1 . PRO 8 8 15272 1 . LYS 9 9 15272 1 . HYP 10 10 15272 1 . ASN 11 11 15272 1 . SER 12 12 15272 1 . DPN 13 13 15272 1 . TRP 14 14 15272 1 . THR 15 15 15272 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 15272 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $mr12_at_pH5 . 42752 organism . 'marmophine, from Conus marmoreus' 'Conus marmoreus' . . Eukaryota Metazoa Conus marmoreus . . . . . . . . . . . . . . . . . . . . . 15272 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 15272 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $mr12_at_pH5 . 'chemical synthesis' 'Conus marmoreus' . . . Conus marmoreus . . . . . . . . . . . . . . . . . . . . . . . 15272 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 15272 _Chem_comp.ID HYP _Chem_comp.Provenance . _Chem_comp.Name 4-HYDROXYPROLINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code HYP _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 P _Chem_comp.Three_letter_code HYP _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 PRO _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 HYDROXYPROLINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _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 Fri Oct 14 14:34:57 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 C1C(CNC1C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 15272 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15272 HYP InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 InChI InChI 1.03 15272 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 15272 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 15272 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 15272 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 15272 HYP 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 '(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15272 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 15272 HYP 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 . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 1 . 15272 HYP CA . CA . . C . . S 0 . . . . no no . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 15272 HYP C . C . . C . . N 0 . . . . no no . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 15272 HYP O . O . . O . . N 0 . . . . no no . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 15272 HYP CB . CB . . C . . N 0 . . . . no no . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 15272 HYP CG . CG . . C . . R 0 . . . . no no . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 15272 HYP CD . CD . . C . . N 0 . . . . no no . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 15272 HYP OD1 . OD1 . . O . . N 0 . . . . no no . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 15272 HYP OXT . OXT . . O . . N 0 . . . . no yes . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 15272 HYP H . H . . H . . N 0 . . . . no yes . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 15272 HYP HA . HA . . H . . N 0 . . . . no no . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 15272 HYP HB2 . HB2 . . H . . N 0 . . . . no no . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 15272 HYP HB3 . HB3 . . H . . N 0 . . . . no no . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 15272 HYP HG . HG . . H . . N 0 . . . . no no . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 15272 HYP HD22 . HD22 . . H . . N 0 . . . . no no . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 15272 HYP HD23 . HD23 . . H . . N 0 . . . . no no . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 15272 HYP HD1 . HD1 . . H . . N 0 . . . . no no . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 15272 HYP HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 15272 HYP 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 . 15272 HYP 2 . SING N CD no N 2 . 15272 HYP 3 . SING N H no N 3 . 15272 HYP 4 . SING CA C no N 4 . 15272 HYP 5 . SING CA CB no N 5 . 15272 HYP 6 . SING CA HA no N 6 . 15272 HYP 7 . DOUB C O no N 7 . 15272 HYP 8 . SING C OXT no N 8 . 15272 HYP 9 . SING CB CG no N 9 . 15272 HYP 10 . SING CB HB2 no N 10 . 15272 HYP 11 . SING CB HB3 no N 11 . 15272 HYP 12 . SING CG CD no N 12 . 15272 HYP 13 . SING CG OD1 no N 13 . 15272 HYP 14 . SING CG HG no N 14 . 15272 HYP 15 . SING CD HD22 no N 15 . 15272 HYP 16 . SING CD HD23 no N 16 . 15272 HYP 17 . SING OD1 HD1 no N 17 . 15272 HYP 18 . SING OXT HXT no N 18 . 15272 HYP stop_ save_ save_chem_comp_DPN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPN _Chem_comp.Entry_ID 15272 _Chem_comp.ID DPN _Chem_comp.Provenance . _Chem_comp.Name D-PHENYLALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DPN _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 . _Chem_comp.Three_letter_code DPN _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 . _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 yes _Chem_comp.Formula 'C9 H11 N O2' _Chem_comp.Formula_weight 165.189 _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 14:35:35 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 c1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 15272 DPN c1ccc(cc1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15272 DPN COLNVLDHVKWLRT-MRVPVSSYSA-N InChIKey InChI 1.03 15272 DPN InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 InChI InChI 1.03 15272 DPN N[C@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 15272 DPN N[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.341 15272 DPN O=C(O)C(N)Cc1ccccc1 SMILES ACDLabs 10.04 15272 DPN 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 '(2R)-2-amino-3-phenyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15272 DPN D-phenylalanine 'SYSTEMATIC NAME' ACDLabs 10.04 15272 DPN 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 . . . . 34.692 . 5.147 . 11.886 . -1.074 1.447 0.824 1 . 15272 DPN CA . CA . . C . . R 0 . . . . no no . . . . 34.648 . 5.692 . 10.509 . -1.289 0.054 0.411 2 . 15272 DPN C . C . . C . . N 0 . . . . no no . . . . 33.882 . 7.017 . 10.467 . -2.740 -0.147 0.057 3 . 15272 DPN O . O . . O . . N 0 . . . . no no . . . . 33.561 . 7.596 . 11.514 . -3.434 0.805 -0.213 4 . 15272 DPN OXT . OXT . . O . . N 0 . . . . no yes . . . . 33.600 . 7.485 . 9.254 . -3.263 -1.383 0.041 5 . 15272 DPN CB . CB . . C . . N 0 . . . . no no . . . . 36.067 . 5.886 . 9.998 . -0.419 -0.257 -0.809 6 . 15272 DPN CG . CG . . C . . N 0 . . . . yes no . . . . 36.930 . 6.703 . 10.909 . 1.035 -0.176 -0.422 7 . 15272 DPN CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 37.767 . 6.083 . 11.827 . 1.690 -1.300 0.042 8 . 15272 DPN CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 36.921 . 8.095 . 10.838 . 1.715 1.023 -0.537 9 . 15272 DPN CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 38.584 . 6.833 . 12.661 . 3.024 -1.226 0.397 10 . 15272 DPN CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 37.732 . 8.857 . 11.666 . 3.049 1.097 -0.183 11 . 15272 DPN CZ . CZ . . C . . N 0 . . . . yes no . . . . 38.566 . 8.224 . 12.578 . 3.703 -0.027 0.287 12 . 15272 DPN H . H . . H . . N 0 . . . . no no . . . . 34.702 . 4.148 . 11.849 . -1.317 2.086 0.082 13 . 15272 DPN H2 . H2 . . H . . N 0 . . . . no yes . . . . 35.518 . 5.472 . 12.347 . -1.589 1.658 1.666 14 . 15272 DPN HA . HA . . H . . N 0 . . . . no no . . . . 34.119 . 4.977 . 9.862 . -1.019 -0.614 1.229 15 . 15272 DPN HXT . HXT . . H . . N 0 . . . . no yes . . . . 33.129 . 8.306 . 9.333 . -4.198 -1.462 -0.192 16 . 15272 DPN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 36.529 . 4.894 . 9.889 . -0.644 -1.260 -1.170 17 . 15272 DPN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 35.996 . 6.431 . 9.045 . -0.627 0.468 -1.597 18 . 15272 DPN HD1 . HD1 . . H . . N 0 . . . . no no . . . . 37.782 . 5.005 . 11.893 . 1.160 -2.237 0.128 19 . 15272 DPN HD2 . HD2 . . H . . N 0 . . . . no no . . . . 36.273 . 8.587 . 10.128 . 1.204 1.900 -0.905 20 . 15272 DPN HE1 . HE1 . . H . . N 0 . . . . no no . . . . 39.231 . 6.341 . 13.372 . 3.536 -2.105 0.761 21 . 15272 DPN HE2 . HE2 . . H . . N 0 . . . . no no . . . . 37.715 . 9.935 . 11.602 . 3.581 2.033 -0.273 22 . 15272 DPN HZ . HZ . . H . . N 0 . . . . no no . . . . 39.202 . 8.811 . 13.224 . 4.745 0.031 0.564 23 . 15272 DPN 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 . 15272 DPN 2 . SING N H no N 2 . 15272 DPN 3 . SING N H2 no N 3 . 15272 DPN 4 . SING CA C no N 4 . 15272 DPN 5 . SING CA CB no N 5 . 15272 DPN 6 . SING CA HA no N 6 . 15272 DPN 7 . DOUB C O no N 7 . 15272 DPN 8 . SING C OXT no N 8 . 15272 DPN 9 . SING OXT HXT no N 9 . 15272 DPN 10 . SING CB CG no N 10 . 15272 DPN 11 . SING CB HB2 no N 11 . 15272 DPN 12 . SING CB HB3 no N 12 . 15272 DPN 13 . DOUB CG CD1 yes N 13 . 15272 DPN 14 . SING CG CD2 yes N 14 . 15272 DPN 15 . SING CD1 CE1 yes N 15 . 15272 DPN 16 . SING CD1 HD1 no N 16 . 15272 DPN 17 . DOUB CD2 CE2 yes N 17 . 15272 DPN 18 . SING CD2 HD2 no N 18 . 15272 DPN 19 . DOUB CE1 CZ yes N 19 . 15272 DPN 20 . SING CE1 HE1 no N 20 . 15272 DPN 21 . SING CE2 CZ yes N 21 . 15272 DPN 22 . SING CE2 HE2 no N 22 . 15272 DPN 23 . SING CZ HZ no N 23 . 15272 DPN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15272 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'mr12 at pH5' 'natural abundance' . . 1 $mr12_at_pH5 . . 2.0 . . mM . . . . 15272 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15272 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15272 1 4 D2O . . . . . . . 10 . . % . . . . 15272 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15272 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _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 'mr12 at pH5' 'natural abundance' . . 1 $mr12_at_pH5 . . 2.0 . . mM . . . . 15272 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15272 2 3 D2O . . . . . . . 100 . . % . . . . 15272 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15272 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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 'ionic strength' 20 . mM 15272 1 pH 5 . pH 15272 1 pressure 1 . atm 15272 1 temperature 300 . K 15272 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15272 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15272 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15272 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15272 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15272 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15272 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15272 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15272 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15272 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15272 _Software.ID 4 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15272 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 15272 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 15272 _Software.ID 5 _Software.Name AMBER _Software.Version 9.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Koll' . . 15272 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15272 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15272 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15272 _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 spectrometer_1 Bruker DRX . 600 . . . 15272 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 15272 _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 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15272 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15272 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15272 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15272 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $citation_1 . . 1 $citation_1 15272 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_chem-shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem-shift_1 _Assigned_chem_shift_list.Entry_ID 15272 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-1H NOESY' . . . 15272 1 3 '2D 1H-1H NOESY' . . . 15272 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 1 1 ASP HA H 1 4.274 0.004 . . . . . . 1 ASP HA . 15272 1 2 . 1 1 1 1 ASP HB2 H 1 2.863 0.003 . . . . . . 1 ASP HB2 . 15272 1 3 . 1 1 1 1 ASP HB3 H 1 2.782 0.001 . . . . . . 1 ASP HB3 . 15272 1 4 . 1 1 2 2 TRP H H 1 8.753 0.002 . . . . . . 2 TRP H . 15272 1 5 . 1 1 2 2 TRP HA H 1 4.694 0.004 . . . . . . 2 TRP HA . 15272 1 6 . 1 1 2 2 TRP HB2 H 1 3.290 0.002 . 2 . . . . 2 TRP HB2 . 15272 1 7 . 1 1 2 2 TRP HD1 H 1 7.251 0.003 . . . . . . 2 TRP HD1 . 15272 1 8 . 1 1 2 2 TRP HE1 H 1 10.170 0.002 . . . . . . 2 TRP HE1 . 15272 1 9 . 1 1 2 2 TRP HE3 H 1 7.657 0.001 . . . . . . 2 TRP HE3 . 15272 1 10 . 1 1 2 2 TRP HH2 H 1 7.290 0.003 . . . . . . 2 TRP HH2 . 15272 1 11 . 1 1 2 2 TRP HZ2 H 1 7.538 0.003 . . . . . . 2 TRP HZ2 . 15272 1 12 . 1 1 2 2 TRP HZ3 H 1 7.183 0.001 . . . . . . 2 TRP HZ3 . 15272 1 13 . 1 1 3 3 GLU H H 1 8.159 0.002 . . . . . . 3 GLU H . 15272 1 14 . 1 1 3 3 GLU HA H 1 4.175 0.003 . . . . . . 3 GLU HA . 15272 1 15 . 1 1 3 3 GLU HB2 H 1 1.757 0.002 . . . . . . 3 GLU HB2 . 15272 1 16 . 1 1 3 3 GLU HB3 H 1 1.833 0.005 . . . . . . 3 GLU HB3 . 15272 1 17 . 1 1 3 3 GLU HG2 H 1 2.103 0.003 . 2 . . . . 3 GLU HG2 . 15272 1 18 . 1 1 4 4 TYR H H 1 8.153 0.002 . . . . . . 4 TYR H . 15272 1 19 . 1 1 4 4 TYR HA H 1 4.334 0.003 . . . . . . 4 TYR HA . 15272 1 20 . 1 1 4 4 TYR HB2 H 1 2.866 0.003 . . . . . . 4 TYR HB2 . 15272 1 21 . 1 1 4 4 TYR HB3 H 1 2.947 0.004 . . . . . . 4 TYR HB3 . 15272 1 22 . 1 1 4 4 TYR HD1 H 1 7.104 0.003 . 3 . . . . 4 TYR HD1 . 15272 1 23 . 1 1 4 4 TYR HE1 H 1 6.840 0.004 . 3 . . . . 4 TYR HE1 . 15272 1 24 . 1 1 5 5 HIS H H 1 8.214 0.006 . . . . . . 5 HIS H . 15272 1 25 . 1 1 5 5 HIS HA H 1 4.545 0.004 . . . . . . 5 HIS HA . 15272 1 26 . 1 1 5 5 HIS HB2 H 1 3.159 0.005 . . . . . . 5 HIS HB2 . 15272 1 27 . 1 1 5 5 HIS HB3 H 1 3.019 0.005 . . . . . . 5 HIS HB3 . 15272 1 28 . 1 1 5 5 HIS HD2 H 1 7.206 0.003 . . . . . . 5 HIS HD2 . 15272 1 29 . 1 1 5 5 HIS HE1 H 1 8.566 0.003 . . . . . . 5 HIS HE1 . 15272 1 30 . 1 1 6 6 ALA H H 1 8.312 0.003 . . . . . . 6 ALA H . 15272 1 31 . 1 1 6 6 ALA HA H 1 4.195 0.003 . . . . . . 6 ALA HA . 15272 1 32 . 1 1 6 6 ALA HB1 H 1 1.368 0.003 . . . . . . 6 ALA HB . 15272 1 33 . 1 1 6 6 ALA HB2 H 1 1.368 0.003 . . . . . . 6 ALA HB . 15272 1 34 . 1 1 6 6 ALA HB3 H 1 1.368 0.003 . . . . . . 6 ALA HB . 15272 1 35 . 1 1 7 7 HIS H H 1 8.560 0.001 . . . . . . 7 HIS H . 15272 1 36 . 1 1 7 7 HIS HA H 1 4.997 0.001 . . . . . . 7 HIS HA . 15272 1 37 . 1 1 7 7 HIS HB2 H 1 3.265 0.003 . . . . . . 7 HIS HB2 . 15272 1 38 . 1 1 7 7 HIS HB3 H 1 3.177 0.005 . . . . . . 7 HIS HB3 . 15272 1 39 . 1 1 7 7 HIS HD2 H 1 7.371 0.001 . . . . . . 7 HIS HD2 . 15272 1 40 . 1 1 7 7 HIS HE1 H 1 8.618 0.002 . . . . . . 7 HIS HE1 . 15272 1 41 . 1 1 8 8 PRO HA H 1 4.457 0.004 . . . . . . 8 PRO HA . 15272 1 42 . 1 1 8 8 PRO HB2 H 1 1.919 0.002 . . . . . . 8 PRO HB2 . 15272 1 43 . 1 1 8 8 PRO HB3 H 1 2.272 0.004 . . . . . . 8 PRO HB3 . 15272 1 44 . 1 1 8 8 PRO HD2 H 1 3.748 0.004 . . . . . . 8 PRO HD2 . 15272 1 45 . 1 1 8 8 PRO HD3 H 1 3.580 0.004 . . . . . . 8 PRO HD3 . 15272 1 46 . 1 1 8 8 PRO HG2 H 1 2.008 0.003 . . . . . . 8 PRO HG2 . 15272 1 47 . 1 1 9 9 LYS H H 1 8.589 0.001 . . . . . . 9 LYS H . 15272 1 48 . 1 1 9 9 LYS HA H 1 4.580 0.000 . . . . . . 9 LYS HA . 15272 1 49 . 1 1 9 9 LYS HB2 H 1 1.716 0.004 . . . . . . 9 LYS HB2 . 15272 1 50 . 1 1 9 9 LYS HB3 H 1 1.812 0.004 . . . . . . 9 LYS HB3 . 15272 1 51 . 1 1 9 9 LYS HD2 H 1 1.664 0.003 . 2 . . . . 9 LYS HD2 . 15272 1 52 . 1 1 9 9 LYS HE2 H 1 2.968 0.000 . 2 . . . . 9 LYS HE2 . 15272 1 53 . 1 1 9 9 LYS HG2 H 1 1.471 0.003 . 2 . . . . 9 LYS HG2 . 15272 1 54 . 1 1 10 10 HYP HA H 1 4.585 0.006 . . . . . . 10 HYP HA . 15272 1 55 . 1 1 10 10 HYP HB2 H 1 2.402 0.002 . . . . . . 10 HYP HB2 . 15272 1 56 . 1 1 10 10 HYP HB3 H 1 2.396 0.002 . . . . . . 10 HYP HB3 . 15272 1 57 . 1 1 10 10 HYP HD22 H 1 3.726 0.004 . . . . . . 10 HYP HD2 . 15272 1 58 . 1 1 10 10 HYP HD23 H 1 3.890 0.004 . . . . . . 10 HYP HD3 . 15272 1 59 . 1 1 10 10 HYP HG H 1 2.110 0.001 . . . . . . 10 HYP HG . 15272 1 60 . 1 1 11 11 ASN H H 1 8.828 0.002 . . . . . . 11 ASN H . 15272 1 61 . 1 1 11 11 ASN HA H 1 4.593 0.004 . . . . . . 11 ASN HA . 15272 1 62 . 1 1 11 11 ASN HB2 H 1 2.804 0.005 . 2 . . . . 11 ASN HB2 . 15272 1 63 . 1 1 11 11 ASN HD21 H 1 6.981 0.001 . . . . . . 11 ASN HD21 . 15272 1 64 . 1 1 11 11 ASN HD22 H 1 7.642 0.002 . . . . . . 11 ASN HD22 . 15272 1 65 . 1 1 12 12 SER H H 1 8.156 0.002 . . . . . . 12 SER H . 15272 1 66 . 1 1 12 12 SER HA H 1 4.333 0.004 . . . . . . 12 SER HA . 15272 1 67 . 1 1 12 12 SER HB2 H 1 3.698 0.002 . . . . . . 12 SER HB2 . 15272 1 68 . 1 1 12 12 SER HB3 H 1 3.757 0.004 . . . . . . 12 SER HB3 . 15272 1 69 . 1 1 13 13 DPN H H 1 8.047 0.003 . . . . . . 13 DPN H . 15272 1 70 . 1 1 13 13 DPN HA H 1 4.622 0.002 . . . . . . 13 DPN HA . 15272 1 71 . 1 1 13 13 DPN HB2 H 1 2.832 0.005 . . . . . . 13 DPN HB2 . 15272 1 72 . 1 1 13 13 DPN HB3 H 1 2.732 0.001 . . . . . . 13 DPN HB3 . 15272 1 73 . 1 1 13 13 DPN HD1 H 1 7.298 0.005 . 3 . . . . 13 DPN HD1 . 15272 1 74 . 1 1 13 13 DPN HE1 H 1 7.298 0.005 . 3 . . . . 13 DPN HE1 . 15272 1 75 . 1 1 14 14 TRP H H 1 8.384 0.003 . . . . . . 14 TRP H . 15272 1 76 . 1 1 14 14 TRP HA H 1 4.864 0.001 . . . . . . 14 TRP HA . 15272 1 77 . 1 1 14 14 TRP HB2 H 1 3.200 0.002 . . . . . . 14 TRP HB2 . 15272 1 78 . 1 1 14 14 TRP HB3 H 1 3.426 0.005 . . . . . . 14 TRP HB3 . 15272 1 79 . 1 1 14 14 TRP HD1 H 1 7.236 0.003 . . . . . . 14 TRP HD1 . 15272 1 80 . 1 1 14 14 TRP HE1 H 1 10.175 0.006 . . . . . . 14 TRP HE1 . 15272 1 81 . 1 1 14 14 TRP HE3 H 1 7.728 0.002 . . . . . . 14 TRP HE3 . 15272 1 82 . 1 1 14 14 TRP HZ3 H 1 7.211 0.000 . . . . . . 14 TRP HZ3 . 15272 1 83 . 1 1 15 15 THR H H 1 7.867 0.004 . . . . . . 15 THR H . 15272 1 84 . 1 1 15 15 THR HA H 1 4.291 0.003 . . . . . . 15 THR HA . 15272 1 85 . 1 1 15 15 THR HB H 1 4.248 0.000 . . . . . . 15 THR HB . 15272 1 86 . 1 1 15 15 THR HG21 H 1 1.192 0.005 . . . . . . 15 THR HG2 . 15272 1 87 . 1 1 15 15 THR HG22 H 1 1.192 0.005 . . . . . . 15 THR HG2 . 15272 1 88 . 1 1 15 15 THR HG23 H 1 1.192 0.005 . . . . . . 15 THR HG2 . 15272 1 stop_ save_