data_15363 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15363 _Entry.Title ; A D-amino acid containing conopeptide, marmophine, from Conus marmoreus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-07-04 _Entry.Accession_date 2007-07-04 _Entry.Last_release_date 2008-06-25 _Entry.Original_release_date 2008-06-25 _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 F. Huang F. J. . 15363 2 W. Du W. H. . 15363 3 Y. Han Y. H. . 15363 4 C. Wang C. G. . 15363 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'M-conotoxin mr12' . 15363 Mr1931 . 15363 NMR . 15363 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15363 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 82 15363 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 . . 2008-06-25 2007-07-04 original author . 15363 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15363 _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 Y. Han Y. H. . 15363 1 2 F. Huang F. J. . 15363 1 3 H. Jiang H. . . 15363 1 4 L. Liu L. . . 15363 1 5 Q. Wang Q. . . 15363 1 6 Y. Wang Y. . . 15363 1 7 X. Shao X. . . 15363 1 8 C. Chi C. W. . 15363 1 9 W. Du W. H. . 15363 1 10 C. Wang C. G. . 15363 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15363 _Assembly.ID 1 _Assembly.Name 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 $M-conotoxin_mr12 A . yes native no no . . . 15363 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_M-conotoxin_mr12 _Entity.Sf_category entity _Entity.Sf_framecode M-conotoxin_mr12 _Entity.Entry_ID 15363 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name M-conotoxin_mr12 _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 . _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 syn _Entity.Parent_entity_ID . _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . PDB 2JQB . 'mr12 at pH5' . . . . . . . . . . . . . . 15363 1 . . PDB 2JQC . '[l-phe] mr12' . . . . . . . . . . . . . . 15363 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Mr1931 . 15363 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 . ASP . 15363 1 2 . TRP . 15363 1 3 . GLU . 15363 1 4 . TYR . 15363 1 5 . HIS . 15363 1 6 . ALA . 15363 1 7 . HIS . 15363 1 8 . PRO . 15363 1 9 . LYS . 15363 1 10 . HYP . 15363 1 11 . ASN . 15363 1 12 . SER . 15363 1 13 . DPN . 15363 1 14 . TRP . 15363 1 15 . THR . 15363 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 15363 1 . TRP 2 2 15363 1 . GLU 3 3 15363 1 . TYR 4 4 15363 1 . HIS 5 5 15363 1 . ALA 6 6 15363 1 . HIS 7 7 15363 1 . PRO 8 8 15363 1 . LYS 9 9 15363 1 . HYP 10 10 15363 1 . ASN 11 11 15363 1 . SER 12 12 15363 1 . DPN 13 13 15363 1 . TRP 14 14 15363 1 . THR 15 15 15363 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 15363 _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 $M-conotoxin_mr12 . 42752 organism . 'Conus marmoreus' 'Conus marmoreus' . . Eukaryota Metazoa Conus marmoreus . . . . . . . . . . . . . . . . . . . . . 15363 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 15363 _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 $M-conotoxin_mr12 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . RI . . . . . . . . 15363 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 15363 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Jun 21 21:44:30 2007 ; _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 1.4.2 15363 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15363 HYP InChI=1/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 15363 HYP OC1CNC(C1)C(O)=O SMILES_CANONICAL CACTVS 2.87 15363 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES CACTVS 2.87 15363 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/Lexichem 1.4 15363 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 C . C . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP CA . CA . . C . S . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP CB . CB . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP CD . CD . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP CG . CG . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP H . H . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP HB1 . HB1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP HB2 . HB2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP HD1 . HD1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP HD2 . HD2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP HG . HG . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP HOD . HOD . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP HXT . HXT . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP OD . OD . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 HYP OXT . OXT . . O . N . 0 . . . . no yes . . . . . . . . . . . . . . . 15363 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 . . . . 15363 HYP 2 . SING N CD . . . . 15363 HYP 3 . SING N H . . . . 15363 HYP 4 . SING CA C . . . . 15363 HYP 5 . SING CA CB . . . . 15363 HYP 6 . SING CA HA . . . . 15363 HYP 7 . DOUB C O . . . . 15363 HYP 8 . SING C OXT . . . . 15363 HYP 9 . SING CB CG . . . . 15363 HYP 10 . SING CB HB1 . . . . 15363 HYP 11 . SING CB HB2 . . . . 15363 HYP 12 . SING CG CD . . . . 15363 HYP 13 . SING CG OD . . . . 15363 HYP 14 . SING CG HG . . . . 15363 HYP 15 . SING CD HD1 . . . . 15363 HYP 16 . SING CD HD2 . . . . 15363 HYP 17 . SING OD HOD . . . . 15363 HYP 18 . SING OXT HXT . . . . 15363 HYP stop_ save_ save_chem_comp_DPN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPN _Chem_comp.Entry_ID 15363 _Chem_comp.ID DPN _Chem_comp.Provenance . _Chem_comp.Name D-PHENYLALANINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DPN _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Jun 21 20:01:45 2007 ; _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 1.4.2 15363 DPN c1ccc(cc1)C[C@H](C(=O)O)N SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15363 DPN InChI=1/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 15363 DPN NC(Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 2.87 15363 DPN N[C@H](Cc1ccccc1)C(O)=O SMILES CACTVS 2.87 15363 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/Lexichem 1.4 15363 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 C . C . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 DPN CA . CA . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15363 DPN CB . CB . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 DPN CD1 . CD1 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15363 DPN CD2 . CD2 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15363 DPN CE1 . CE1 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15363 DPN CE2 . CE2 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15363 DPN CG . CG . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15363 DPN CZ . CZ . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15363 DPN H . H . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 DPN HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 DPN HB1 . HB1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 DPN HB2 . HB2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 DPN HD1 . HD1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 DPN HD2 . HD2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 DPN HE1 . HE1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 DPN HE2 . HE2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 DPN HN2 . HN2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 DPN HXT . HXT . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 DPN HZ . HZ . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 DPN N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 DPN O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15363 DPN OXT . OXT . . O . N . 0 . . . . no yes . . . . . . . . . . . . . . . 15363 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 . . . . 15363 DPN 2 . SING N H . . . . 15363 DPN 3 . SING N HN2 . . . . 15363 DPN 4 . SING CA C . . . . 15363 DPN 5 . SING CA CB . . . . 15363 DPN 6 . SING CA HA . . . . 15363 DPN 7 . DOUB C O . . . . 15363 DPN 8 . SING C OXT . . . . 15363 DPN 9 . SING OXT HXT . . . . 15363 DPN 10 . SING CB CG . . . . 15363 DPN 11 . SING CB HB1 . . . . 15363 DPN 12 . SING CB HB2 . . . . 15363 DPN 13 . DOUB CG CD1 . . . . 15363 DPN 14 . SING CG CD2 . . . . 15363 DPN 15 . SING CD1 CE1 . . . . 15363 DPN 16 . SING CD1 HD1 . . . . 15363 DPN 17 . DOUB CD2 CE2 . . . . 15363 DPN 18 . SING CD2 HD2 . . . . 15363 DPN 19 . DOUB CE1 CZ . . . . 15363 DPN 20 . SING CE1 HE1 . . . . 15363 DPN 21 . SING CE2 CZ . . . . 15363 DPN 22 . SING CE2 HE2 . . . . 15363 DPN 23 . SING CZ HZ . . . . 15363 DPN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15363 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.0mM, 90% H2O, 10% D2O' _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 'M-conotoxin mr12' 'natural abundance' . . 1 $M-conotoxin_mr12 . . 2.0 . . mM . . . . 15363 1 2 TFA 'natural abundance' . . . . . . 0.01 . . % . . . . 15363 1 3 H2O . . . . . . . 90 . . % . . . . 15363 1 4 D2O . . . . . . . 10 . . % . . . . 15363 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15363 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.0mM, 99.99% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.99% 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 'M-conotoxin mr12' 'natural abundance' . . 1 $M-conotoxin_mr12 . . 2.0 . . mM . . . . 15363 2 2 TFA 'natural abundance' . . . . . . 0.01 . . % . . . . 15363 2 3 D2O . . . . . . . 99.99 . . % . . . . 15363 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 15363 _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 pH 3 . pH 15363 1 pressure 1 . atm 15363 1 temperature 300 . K 15363 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 15363 _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 Inc.' . . 15363 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15363 1 stop_ save_ save_Topspin _Software.Sf_category software _Software.Sf_framecode Topspin _Software.Entry_ID 15363 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 1.3B _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Inc.' . . 15363 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15363 2 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 15363 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'T. D. Goddard and D. G. Kneller' . . 15363 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15363 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15363 _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 'L. A. Systems, Inc.' . . 15363 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15363 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 15363 _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' . . 15363 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15363 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 15363 _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_600 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 600 _NMR_spectrometer_list.Entry_ID 15363 _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 AVANCE . 600 . . . 15363 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 15363 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15363 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15363 1 3 DQF-COSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15363 1 4 '2D NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15363 1 5 '2D TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15363 1 6 DQF-COSY no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15363 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 15363 _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 . . . . . . . . . 15363 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15363 _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 NOESY' . . . 15363 1 2 '2D NOESY' . . . 15363 1 3 DQF-COSY . . . 15363 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 4.193 0.001 . . . . . . 1 ASP HA . 15363 1 2 . 1 1 1 1 ASP HB2 H 1 2.816 0.000 . . . . . . 1 ASP HB2 . 15363 1 3 . 1 1 2 2 TRP H H 1 8.558 0.002 . . . . . . 2 TRP H . 15363 1 4 . 1 1 2 2 TRP HA H 1 4.565 0.001 . . . . . . 2 TRP HA . 15363 1 5 . 1 1 2 2 TRP HB2 H 1 3.140 0.002 . 2 . . . . 2 TRP HB2 . 15363 1 6 . 1 1 2 2 TRP HD1 H 1 7.117 0.001 . . . . . . 2 TRP HD1 . 15363 1 7 . 1 1 2 2 TRP HE1 H 1 9.987 0.003 . . . . . . 2 TRP HE1 . 15363 1 8 . 1 1 2 2 TRP HE3 H 1 7.496 0.004 . . . . . . 2 TRP HE3 . 15363 1 9 . 1 1 2 2 TRP HH2 H 1 7.136 0.004 . . . . . . 2 TRP HH2 . 15363 1 10 . 1 1 2 2 TRP HZ2 H 1 7.385 0.004 . . . . . . 2 TRP HZ2 . 15363 1 11 . 1 1 2 2 TRP HZ3 H 1 7.037 0.004 . . . . . . 2 TRP HZ3 . 15363 1 12 . 1 1 3 3 GLU H H 1 7.849 0.004 . . . . . . 3 GLU H . 15363 1 13 . 1 1 3 3 GLU HA H 1 4.037 0.002 . . . . . . 3 GLU HA . 15363 1 14 . 1 1 3 3 GLU HB2 H 1 1.693 0.002 . . . . . . 3 GLU HB2 . 15363 1 15 . 1 1 3 3 GLU HB3 H 1 1.581 0.002 . . . . . . 3 GLU HB3 . 15363 1 16 . 1 1 3 3 GLU HG2 H 1 2.010 0.004 . 2 . . . . 3 GLU HG2 . 15363 1 17 . 1 1 4 4 TYR H H 1 7.869 0.004 . . . . . . 4 TYR H . 15363 1 18 . 1 1 4 4 TYR HA H 1 4.180 0.003 . . . . . . 4 TYR HA . 15363 1 19 . 1 1 4 4 TYR HB2 H 1 2.772 0.002 . . . . . . 4 TYR HB2 . 15363 1 20 . 1 1 4 4 TYR HB3 H 1 2.725 0.001 . . . . . . 4 TYR HB3 . 15363 1 21 . 1 1 4 4 TYR HD1 H 1 6.951 0.002 . 3 . . . . 4 TYR HD1 . 15363 1 22 . 1 1 4 4 TYR HE1 H 1 6.688 0.002 . 3 . . . . 4 TYR HE1 . 15363 1 23 . 1 1 5 5 HIS H H 1 8.028 0.003 . . . . . . 5 HIS H . 15363 1 24 . 1 1 5 5 HIS HA H 1 4.407 0.002 . . . . . . 5 HIS HA . 15363 1 25 . 1 1 5 5 HIS HB2 H 1 3.024 2.882 . . . . . . 5 HIS HB2 . 15363 1 26 . 1 1 5 5 HIS HB3 H 1 2.882 0.002 . . . . . . 5 HIS HB3 . 15363 1 27 . 1 1 5 5 HIS HD2 H 1 7. . . . . . . . 5 HIS HD2 . 15363 1 28 . 1 1 6 6 ALA H H 1 8.087 0.003 . . . . . . 6 ALA H . 15363 1 29 . 1 1 6 6 ALA HA H 1 4.058 0.001 . . . . . . 6 ALA HA . 15363 1 30 . 1 1 6 6 ALA HB1 H 1 1.219 0.003 . . . . . . 6 ALA HB . 15363 1 31 . 1 1 6 6 ALA HB2 H 1 1.219 0.003 . . . . . . 6 ALA HB . 15363 1 32 . 1 1 6 6 ALA HB3 H 1 1.219 0.003 . . . . . . 6 ALA HB . 15363 1 33 . 1 1 7 7 HIS H H 1 8.389 0.002 . . . . . . 7 HIS H . 15363 1 34 . 1 1 7 7 HIS HA H 1 4.841 0.000 . . . . . . 7 HIS HA . 15363 1 35 . 1 1 7 7 HIS HB2 H 1 3.034 0.004 . . . . . . 7 HIS HB2 . 15363 1 36 . 1 1 7 7 HIS HB3 H 1 3.122 0.004 . . . . . . 7 HIS HB3 . 15363 1 37 . 1 1 7 7 HIS HD2 H 1 7.231 0.002 . . . . . . 7 HIS HD2 . 15363 1 38 . 1 1 8 8 PRO HA H 1 4.318 0.005 . . . . . . 8 PRO HA . 15363 1 39 . 1 1 8 8 PRO HB2 H 1 2.131 0.003 . 2 . . . . 8 PRO HB2 . 15363 1 40 . 1 1 8 8 PRO HD2 H 1 3.601 0.002 . . . . . . 8 PRO HD2 . 15363 1 41 . 1 1 8 8 PRO HD3 H 1 3.411 0.003 . . . . . . 8 PRO HD3 . 15363 1 42 . 1 1 8 8 PRO HG2 H 1 1.775 0.005 . . . . . . 8 PRO HG2 . 15363 1 43 . 1 1 8 8 PRO HG3 H 1 1.854 0.004 . . . . . . 8 PRO HG3 . 15363 1 44 . 1 1 9 9 LYS H H 1 8.382 0.001 . . . . . . 9 LYS H . 15363 1 45 . 1 1 9 9 LYS HA H 1 4.449 0.000 . . . . . . 9 LYS HA . 15363 1 46 . 1 1 9 9 LYS HB2 H 1 1.677 0.004 . . . . . . 9 LYS HB2 . 15363 1 47 . 1 1 9 9 LYS HB3 H 1 1.587 0.003 . . . . . . 9 LYS HB3 . 15363 1 48 . 1 1 9 9 LYS HD2 H 1 1.530 0.008 . 2 . . . . 9 LYS HD2 . 15363 1 49 . 1 1 9 9 LYS HE2 H 1 2.843 0.004 . 2 . . . . 9 LYS HE2 . 15363 1 50 . 1 1 9 9 LYS HG2 H 1 1.346 0.005 . 2 . . . . 9 LYS HG2 . 15363 1 51 . 1 1 10 10 HYP HA H 1 4.440 0.000 . . . . . . 10 HYP HA . 15363 1 52 . 1 1 10 10 HYP HB2 H 1 2.249 0.002 . 2 . . . . 10 HYP HB2 . 15363 1 53 . 1 1 10 10 HYP HD1 H 1 3.752 0.002 . . . . . . 10 HYP HD2 . 15363 1 54 . 1 1 10 10 HYP HD2 H 1 3.621 0.001 . . . . . . 10 HYP HD3 . 15363 1 55 . 1 1 10 10 HYP HG H 1 1.957 0.003 . . . . . . 10 HYP HG . 15363 1 56 . 1 1 11 11 ASN H H 1 8.606 0.001 . . . . . . 11 ASN H . 15363 1 57 . 1 1 11 11 ASN HA H 1 4.460 0.005 . . . . . . 11 ASN HA . 15363 1 58 . 1 1 11 11 ASN HB2 H 1 2.657 0.002 . 2 . . . . 11 ASN HB2 . 15363 1 59 . 1 1 12 12 SER H H 1 7.967 0.003 . . . . . . 12 SER H . 15363 1 60 . 1 1 12 12 SER HA H 1 4.213 0.001 . . . . . . 12 SER HA . 15363 1 61 . 1 1 12 12 SER HB2 H 1 3.596 0.009 . . . . . . 12 SER HB2 . 15363 1 62 . 1 1 12 12 SER HB3 H 1 3.568 0.005 . . . . . . 12 SER HB3 . 15363 1 63 . 1 1 13 13 DPN H H 1 7.932 0.006 . . . . . . 13 PHE H . 15363 1 64 . 1 1 13 13 DPN HA H 1 4.485 0.003 . . . . . . 13 DPN HA . 15363 1 65 . 1 1 13 13 DPN HB2 H 1 2.749 0.005 . . . . . . 13 DPN HB2 . 15363 1 66 . 1 1 13 13 DPN HB3 H 1 2.659 0.001 . . . . . . 13 DPN HB3 . 15363 1 67 . 1 1 13 13 DPN HD1 H 1 6.926 0.003 . 3 . . . . 13 DPN HD1 . 15363 1 68 . 1 1 13 13 DPN HE1 H 1 7.163 0.001 . 3 . . . . 13 DPN HE1 . 15363 1 69 . 1 1 14 14 TRP H H 1 8.148 0.003 . . . . . . 14 TRP H . 15363 1 70 . 1 1 14 14 TRP HA H 1 4.663 0.003 . . . . . . 14 TRP HA . 15363 1 71 . 1 1 14 14 TRP HB2 H 1 3.209 0.003 . . . . . . 14 TRP HB2 . 15363 1 72 . 1 1 14 14 TRP HB3 H 1 3.030 0.002 . . . . . . 14 TRP HB3 . 15363 1 73 . 1 1 14 14 TRP HD1 H 1 7.072 0.000 . . . . . . 14 TRP HD1 . 15363 1 74 . 1 1 14 14 TRP HE1 H 1 9.985 0.000 . . . . . . 14 TRP HE1 . 15363 1 75 . 1 1 14 14 TRP HE3 H 1 7.537 0.003 . . . . . . 14 TRP HE3 . 15363 1 76 . 1 1 14 14 TRP HZ3 H 1 7.069 0.005 . . . . . . 14 TRP HZ3 . 15363 1 77 . 1 1 15 15 THR H H 1 7.876 0.002 . . . . . . 15 THR H . 15363 1 78 . 1 1 15 15 THR HA H 1 4.265 0.000 . . . . . . 15 THR HA . 15363 1 79 . 1 1 15 15 THR HB H 1 4.200 0.000 . . . . . . 15 THR HB . 15363 1 80 . 1 1 15 15 THR HG21 H 1 1.042 0.000 . . . . . . 15 THR HG1 . 15363 1 81 . 1 1 15 15 THR HG22 H 1 1.042 0.000 . . . . . . 15 THR HG1 . 15363 1 82 . 1 1 15 15 THR HG23 H 1 1.042 0.000 . . . . . . 15 THR HG1 . 15363 1 stop_ save_