data_15629 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15629 _Entry.Title ; Conformation A configuration delta 7 and 8 and Conformation B Configuration lambda 4 of the Metal-Bound Pyoverdine PvdI, a siderophore of Pseudomonas aeruginosa ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-01-21 _Entry.Accession_date 2008-01-21 _Entry.Last_release_date 2008-06-27 _Entry.Original_release_date 2008-06-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.112 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; The studied system is pyoverdine Pvd1-Ga(III) complex (studied at 253K). This system is obviously showing two different sets of chemical shifts. The result is the achievement of two distinct conformers: Pvd1_A and Pvd1_B, which have distinct chemical shifts sets and distinct restraints. The metal ion coordination site of each of these conformers can have 16 distinct geometric configurations: eight delta (D) configurations (noticed from 1D to 8D) and eight lambda (L) configurations (noticed from 1L to 8L). Because of a lack of obvious experimental data to define the geometry of this metal ion coordination site we defined them with imposed distances and distinct sets of improper angles, one for each geometry (based on previously published siderophore-metal ion complex structures). As a result of the computations we got one geometry for the B conformer (PvdI-Ga(III) B geometry 4L) but two geometries fo the A conformer (PvdI-Ga(III) A geometry 7D and PvdI-Ga(III) A geometry 8D). ; _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 Emeric Wasielewski . . . 15629 2 Der-Lii Tzou . . . 15629 3 Baudouin Dillmann . . . 15629 4 Jerzy Czaplicki . . . 15629 5 Mohamed Abdallah . A. . 15629 6 Andrew Atkinson . R. . 15629 7 Bruno Kieffer . . . 15629 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Laboratoire de Biologie et de Genomique Structurales, Biomolecular NMR group, IGBMC UMR 7104 CNRS, ESBS' . 15629 2 . 'Institue of Chemistry, Academia Sinica' . 15629 3 . 'Universit Paul Sabatier / Institut de Pharmacologie et de Biologie Structurale CNRS' . 15629 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 15629 coupling_constants 2 15629 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 146 15629 '13C chemical shifts' 82 15629 '15N chemical shifts' 20 15629 'coupling constants' 11 15629 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 . . 2008-06-27 2008-01-21 original author . 15629 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 15629 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16078193 _Citation.Full_citation . _Citation.Title 'A Low-Temperature Heteronuclear NMR Study of Two Exchanging Conformation s of Metal-Bound Pyoverdin PaA from Pseudomonas aeruginosa' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full Biopolymers _Citation.Journal_volume 79 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 139 _Citation.Page_last 149 _Citation.Year 2005 _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 Der-Lii Tzou . . . 15629 1 2 Emeric Wasielewski . . . 15629 1 3 Mohamed Abdallah . A. . 15629 1 4 Bruno Kieffer . . . 15629 1 5 Andrew Atkinson . R. . 15629 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 15629 _Citation.ID 2 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18298082 _Citation.Full_citation . _Citation.Title 'Multiple conformations of the metal-bound pyoverdine PvdI, a siderophore of Pseudomonas aeruginosa: a nuclear magnetic resonance study' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 47 _Citation.Journal_issue 11 _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 3397 _Citation.Page_last 3406 _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 Emeric Wasielewski . . . 15629 2 2 Der-Lii Tzou . . . 15629 2 3 Baudouin Dillmann . . . 15629 2 4 Jerzy Czaplicki . . . 15629 2 5 Mohamed Abdallah . A. . 15629 2 6 Andrew Atkinson . R. . 15629 2 7 Bruno Kieffer . . . 15629 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'conformational exchange' 15629 2 'iron transport' 15629 2 'isotopic labelling' 15629 2 NMR 15629 2 siderophore 15629 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15629 _Assembly.ID 1 _Assembly.Name 'complex pyoverdine PvdI-Ga(III)' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _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 'Pvd1, conformer A' 1 $Pvd1 A . yes bound yes yes . . . 15629 1 2 'Pvd1, conformer B' 1 $Pvd1 A . yes bound yes yes . . . 15629 1 3 'GALLIUM (III) ION, A' 2 $GA B . yes native no no . . 'diamagnetic isosteric substitute for FER (III) ion' 15629 1 4 'GALLIUM (III) ION, B' 2 $GA B . yes native no no . . 'diamagnetic isosteric substitute for FER (III) ion' 15629 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CHR 1 1 O6 . 3 . 2 GA 1 1 GA . . . . . . . . . . 15629 1 2 coordination single . 1 . 1 CHR 1 1 O7 . 3 . 2 GA 1 1 GA . . . . . . . . . . 15629 1 3 coordination single . 1 . 1 OHO 5 5 OE . 3 . 2 GA 1 1 GA . . . . . . . . . . 15629 1 4 coordination single . 1 . 1 OHO 5 5 OZ . 3 . 2 GA 1 1 GA . . . . . . . . . . 15629 1 5 coordination single . 1 . 1 OHO 7 7 OE . 3 . 2 GA 1 1 GA . . . . . . . . . . 15629 1 6 coordination single . 1 . 1 OHO 7 7 OZ . 3 . 2 GA 1 1 GA . . . . . . . . . . 15629 1 7 coordination single . 2 . 1 CHR 1 1 O6 . 4 . 2 GA 1 1 GA . . . . . . . . . . 15629 1 8 coordination single . 2 . 1 CHR 1 1 O7 . 4 . 2 GA 1 1 GA . . . . . . . . . . 15629 1 9 coordination single . 2 . 1 OHO 5 5 OE . 4 . 2 GA 1 1 GA . . . . . . . . . . 15629 1 10 coordination single . 2 . 1 OHO 5 5 OZ . 4 . 2 GA 1 1 GA . . . . . . . . . . 15629 1 11 coordination single . 2 . 1 OHO 7 7 OE . 4 . 2 GA 1 1 GA . . . . . . . . . . 15629 1 12 coordination single . 2 . 1 OHO 7 7 OZ . 4 . 2 GA 1 1 GA . . . . . . . . . . 15629 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 1 1 OHO 5 5 HE . 4 OHO HE 15629 1 . . 1 1 OHO 7 7 HE . 6 OHO HE 15629 1 . . 1 1 CHR 1 1 H6 . 0 CHR H6 15629 1 . . 1 1 CHR 1 1 H7 . 0 CHR H7 15629 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'iron carrier for Gram-negative bacterium Pseudomonas aeruginosa ATCC 15692' 15629 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Pvd1 _Entity.Sf_category entity _Entity.Sf_framecode Pvd1 _Entity.Entry_ID 15629 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Pvd1 _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 XSRSXKXTT _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 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1572.727 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID siderophore 15629 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 0 CHR . 15629 1 2 1 SER . 15629 1 3 2 ARG . 15629 1 4 3 SER . 15629 1 5 4 OHO . 15629 1 6 5 LYS . 15629 1 7 6 OHO . 15629 1 8 7 THR . 15629 1 9 8 THR . 15629 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 . CHR 1 1 15629 1 . SER 2 2 15629 1 . ARG 3 3 15629 1 . SER 4 4 15629 1 . OHO 5 5 15629 1 . LYS 6 6 15629 1 . OHO 7 7 15629 1 . THR 8 8 15629 1 . THR 9 9 15629 1 stop_ save_ save_GA _Entity.Sf_category entity _Entity.Sf_framecode GA _Entity.Entry_ID 15629 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name GA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID GA _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _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 . GA . 15629 2 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 15629 _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 $Pvd1 . 287 organism . 'Pseudomonas aeruginosa ATCC 15692' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa PAO2 . . . . . . . . . . . . . . . . . . . . 15629 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 15629 _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 $Pvd1 . 'purified from the natural source' 'Pseudomonas aeruginosa ATCC 15692' . . . . . PAO2 . . . . . . . . . . . . . . . . . . . . . . 15629 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CHR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CHR _Chem_comp.Entry_ID 15629 _Chem_comp.ID CHR _Chem_comp.Provenance . _Chem_comp.Name 2,3-DIAMINO-6,7-DIHYDROXYQUINOLINE-BASED-CHROMOPHORE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CHR _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 yes _Chem_comp.Formula 'C35 H33 N O12' _Chem_comp.Formula_weight 659.636 _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 Mon Aug 20 19:43:34 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 Cc1cc(cc2c1ccc(c2C(=O)OC3C=C4C#CC5(C(O5)C#CC=C4C3OC6C(C(C(C(O6)C)O)O)NC)C7COC(=O)O7)O)OC SMILES OpenEye/OEToolkits 1.4.2 15629 CHR Cc1cc(cc2c1ccc(c2C(=O)O[C@@H]3C=C\4C#C[C@]5([C@H](O5)C#C\C=C4\[C@H]3O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)NC)[C@H]7COC(=O)O7)O)OC SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15629 CHR CNC1C(O)C(O)C(C)OC1OC2C(OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C5C#CC6(OC6C#CC=C25)C7COC(=O)O7 SMILES_CANONICAL CACTVS 2.87 15629 CHR CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C\5C#C[C@@]6(O[C@@H]6C#C/C=C\25)[C@H]7COC(=O)O7 SMILES CACTVS 2.87 15629 CHR InChI=1/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1 INCHI InChi 1 15629 CHR 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 '(1aS,5R,6R,9aR)-6-{[2,6-dideoxy-2-(methylamino)-a-D-galactopyranosyl]oxy}-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hydroxy-7-methoxy-5-methyl-1-naphthoate' 'SYSTEMATIC NAME' ACD-LABS 4.04 15629 CHR 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 C1 . C1 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C10 . C10 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C11 . C11 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C12 . C12 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C13 . C13 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C14 . C14 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C15 . C15 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C16 . C16 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C17 . C17 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C18 . C18 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C19 . C19 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C2 . C2 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C20 . C20 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C21 . C21 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR C22 . C22 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR C23 . C23 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR C24 . C24 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR C25 . C25 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR C26 . C26 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR C27 . C27 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR C28 . C28 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR C29 . C29 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR C3 . C3 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C30 . C30 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR C31 . C31 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C32 . C32 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C33 . C33 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C34 . C34 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C35 . C35 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C4 . C4 . . C . S . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C5 . C5 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C6 . C6 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C7 . C7 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C8 . C8 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR C9 . C9 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H10 . H10 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H11 . H11 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H12 . H12 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H13 . H13 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H14 . H14 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H15 . H15 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H16 . H16 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H17 . H17 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H181 . H181 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H182 . H182 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H183 . H183 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H191 . H191 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H192 . H192 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H193 . H193 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H23 . H23 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H24 . H24 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H27 . H27 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H29 . H29 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H311 . H311 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H312 . H312 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H313 . H313 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H321 . H321 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H322 . H322 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H323 . H323 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H33 . H33 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H351 . H351 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H352 . H352 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H5 . H5 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR H8 . H8 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR HN1 . HN1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR HO4 . HO4 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR HO5 . HO5 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR HO9 . HO9 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR N1 . N1 . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR O1 . O1 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR O10 . O10 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR O11 . O11 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR O12 . O12 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR O2 . O2 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR O3 . O3 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR O4 . O4 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR O5 . O5 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR O6 . O6 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR O7 . O7 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR O8 . O8 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR O9 . O9 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR 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 C1 C2 . . . . 15629 CHR 2 . SING C1 C9 . . . . 15629 CHR 3 . DOUB C1 C12 . . . . 15629 CHR 4 . TRIP C2 C3 . . . . 15629 CHR 5 . SING C3 C4 . . . . 15629 CHR 6 . SING C4 O2 . . . . 15629 CHR 7 . SING C4 C5 . . . . 15629 CHR 8 . SING C4 C33 . . . . 15629 CHR 9 . SING O2 C5 . . . . 15629 CHR 10 . SING C5 C6 . . . . 15629 CHR 11 . SING C5 H5 . . . . 15629 CHR 12 . TRIP C6 C7 . . . . 15629 CHR 13 . SING C7 C8 . . . . 15629 CHR 14 . DOUB C8 C9 . . . . 15629 CHR 15 . SING C8 H8 . . . . 15629 CHR 16 . SING C9 C10 . . . . 15629 CHR 17 . SING C10 O1 . . . . 15629 CHR 18 . SING C10 C11 . . . . 15629 CHR 19 . SING C10 H10 . . . . 15629 CHR 20 . SING O1 C13 . . . . 15629 CHR 21 . SING C11 O6 . . . . 15629 CHR 22 . SING C11 C12 . . . . 15629 CHR 23 . SING C11 H11 . . . . 15629 CHR 24 . SING O6 C20 . . . . 15629 CHR 25 . SING C12 H12 . . . . 15629 CHR 26 . SING C13 O3 . . . . 15629 CHR 27 . SING C13 C14 . . . . 15629 CHR 28 . SING C13 H13 . . . . 15629 CHR 29 . SING O3 C17 . . . . 15629 CHR 30 . SING C14 N1 . . . . 15629 CHR 31 . SING C14 C15 . . . . 15629 CHR 32 . SING C14 H14 . . . . 15629 CHR 33 . SING N1 C19 . . . . 15629 CHR 34 . SING N1 HN1 . . . . 15629 CHR 35 . SING C19 H191 . . . . 15629 CHR 36 . SING C19 H192 . . . . 15629 CHR 37 . SING C19 H193 . . . . 15629 CHR 38 . SING C15 O4 . . . . 15629 CHR 39 . SING C15 C16 . . . . 15629 CHR 40 . SING C15 H15 . . . . 15629 CHR 41 . SING O4 HO4 . . . . 15629 CHR 42 . SING C16 O5 . . . . 15629 CHR 43 . SING C16 C17 . . . . 15629 CHR 44 . SING C16 H16 . . . . 15629 CHR 45 . SING O5 HO5 . . . . 15629 CHR 46 . SING C17 C18 . . . . 15629 CHR 47 . SING C17 H17 . . . . 15629 CHR 48 . SING C18 H181 . . . . 15629 CHR 49 . SING C18 H182 . . . . 15629 CHR 50 . SING C18 H183 . . . . 15629 CHR 51 . DOUB C20 O7 . . . . 15629 CHR 52 . SING C20 C21 . . . . 15629 CHR 53 . DOUB C21 C22 . . . . 15629 CHR 54 . SING C21 C26 . . . . 15629 CHR 55 . SING C22 O9 . . . . 15629 CHR 56 . SING C22 C23 . . . . 15629 CHR 57 . SING O9 HO9 . . . . 15629 CHR 58 . DOUB C23 C24 . . . . 15629 CHR 59 . SING C23 H23 . . . . 15629 CHR 60 . SING C24 C25 . . . . 15629 CHR 61 . SING C24 H24 . . . . 15629 CHR 62 . DOUB C25 C26 . . . . 15629 CHR 63 . SING C25 C30 . . . . 15629 CHR 64 . SING C26 C27 . . . . 15629 CHR 65 . DOUB C27 C28 . . . . 15629 CHR 66 . SING C27 H27 . . . . 15629 CHR 67 . SING C28 O8 . . . . 15629 CHR 68 . SING C28 C29 . . . . 15629 CHR 69 . SING O8 C31 . . . . 15629 CHR 70 . SING C31 H311 . . . . 15629 CHR 71 . SING C31 H312 . . . . 15629 CHR 72 . SING C31 H313 . . . . 15629 CHR 73 . DOUB C29 C30 . . . . 15629 CHR 74 . SING C29 H29 . . . . 15629 CHR 75 . SING C30 C32 . . . . 15629 CHR 76 . SING C32 H321 . . . . 15629 CHR 77 . SING C32 H322 . . . . 15629 CHR 78 . SING C32 H323 . . . . 15629 CHR 79 . SING C33 O10 . . . . 15629 CHR 80 . SING C33 C35 . . . . 15629 CHR 81 . SING C33 H33 . . . . 15629 CHR 82 . SING O10 C34 . . . . 15629 CHR 83 . DOUB C34 O11 . . . . 15629 CHR 84 . SING C34 O12 . . . . 15629 CHR 85 . SING O12 C35 . . . . 15629 CHR 86 . SING C35 H351 . . . . 15629 CHR 87 . SING C35 H352 . . . . 15629 CHR stop_ save_ save_chem_comp_OHO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OHO _Chem_comp.Entry_ID 15629 _Chem_comp.ID OHO _Chem_comp.Provenance . _Chem_comp.Name N-FORMYL-N-HYDROXYORNITHINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code OHO _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 no _Chem_comp.Formula 'C7 H13 N O2' _Chem_comp.Formula_weight 143.184 _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 Tue Aug 21 00:45:57 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)NC(=O)O SMILES OpenEye/OEToolkits 1.4.2 15629 OHO C1CCC(CC1)NC(=O)O SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15629 OHO InChI=1/C7H13NO2/c9-7(10)8-6-4-2-1-3-5-6/h6,8H,1-5H2,(H,9,10) INCHI InChi 1 15629 OHO OC(=O)NC1CCCCC1 SMILES CACTVS 2.87 15629 OHO OC(=O)NC1CCCCC1 SMILES_CANONICAL CACTVS 2.87 15629 OHO 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 'cyclohexylcarbamic acid' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15629 OHO 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 . . . . . . . . . . . . . . . 15629 OHO C1 . C1 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO C2 . C2 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO C3 . C3 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO C4 . C4 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO C5 . C5 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO C6 . C6 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO H1 . H1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO H21 . H21 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO H22 . H22 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO H31 . H31 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO H32 . H32 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO H41 . H41 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO H42 . H42 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO H51 . H51 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO H52 . H52 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO H61 . H61 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO H62 . H62 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO HN . HN . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO HXT . HXT . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO OXT . OXT . . O . N . 0 . . . . no yes . . . . . . . . . . . . . . . 15629 OHO 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 C . . . . 15629 OHO 2 . SING N C1 . . . . 15629 OHO 3 . SING N HN . . . . 15629 OHO 4 . DOUB C O . . . . 15629 OHO 5 . SING C OXT . . . . 15629 OHO 6 . SING OXT HXT . . . . 15629 OHO 7 . SING C1 C2 . . . . 15629 OHO 8 . SING C1 C6 . . . . 15629 OHO 9 . SING C1 H1 . . . . 15629 OHO 10 . SING C2 C3 . . . . 15629 OHO 11 . SING C2 H21 . . . . 15629 OHO 12 . SING C2 H22 . . . . 15629 OHO 13 . SING C3 C4 . . . . 15629 OHO 14 . SING C3 H31 . . . . 15629 OHO 15 . SING C3 H32 . . . . 15629 OHO 16 . SING C4 C5 . . . . 15629 OHO 17 . SING C4 H41 . . . . 15629 OHO 18 . SING C4 H42 . . . . 15629 OHO 19 . SING C5 C6 . . . . 15629 OHO 20 . SING C5 H51 . . . . 15629 OHO 21 . SING C5 H52 . . . . 15629 OHO 22 . SING C6 H61 . . . . 15629 OHO 23 . SING C6 H62 . . . . 15629 OHO stop_ save_ save_chem_comp_GA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GA _Chem_comp.Entry_ID 15629 _Chem_comp.ID GA _Chem_comp.Provenance . _Chem_comp.Name 'GALLIUM (III) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code GA _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 3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ga _Chem_comp.Formula_weight 69.723 _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 Mon Aug 20 21:42:30 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 [Ga+3] SMILES CACTVS 2.87 15629 GA [Ga+3] SMILES OpenEye/OEToolkits 1.4.2 15629 GA [Ga+3] SMILES_CANONICAL CACTVS 2.87 15629 GA [Ga+3] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15629 GA InChI=1/Ga/q+3 INCHI InChi 1 15629 GA 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 'gallium(+3) cation' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15629 GA 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 GA . GA . . GA . N . 3 . . . . no no . . . . . . . . . . . . . . . 15629 GA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_labelled_sample _Sample.Sf_category sample _Sample.Sf_framecode 15N_labelled_sample _Sample.Entry_ID 15629 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% CD3CN/28% H2O/17% CD3OD/5% 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 Pvd1 [U-15N] 1 $assembly . . . . 7 . . mM . . . . 15629 1 stop_ save_ save_13C_15N_labelled_sample _Sample.Sf_category sample _Sample.Sf_framecode 13C_15N_labelled_sample _Sample.Entry_ID 15629 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% CD3CN/28% H2O/17% CD3OD/5% 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 Pvd1 '[U-100% 13C; U-100% 15N]' 1 $assembly . . . . 7 . . mM . . . . 15629 2 stop_ save_ save_non_labelled_sample _Sample.Sf_category sample _Sample.Sf_framecode non_labelled_sample _Sample.Entry_ID 15629 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% CD3CN/28% H2O/17% CD3OD/5% 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 Pvd1 'natural abundance' 1 $assembly . . . . 7 . . mM . . . . 15629 3 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 15629 _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 5.6 . pH 15629 1 pressure 1 . atm 15629 1 temperature 253 . K 15629 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 15629 _Sample_condition_list.ID 2 _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 5.6 . pH 15629 2 pressure 1 . atm 15629 2 temperature 267 . K 15629 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15629 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15629 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15629 1 'structure solution' 15629 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 15629 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 15629 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15629 2 'peak picking' 15629 2 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15629 _Software.ID 3 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15629 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15629 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15629 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15629 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15629 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 15629 _Software.ID 5 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 15629 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15629 5 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 15629 _Software.ID 6 _Software.Name FELIX _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 15629 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15629 6 processing 15629 6 stop_ save_ save_MATLAB _Software.Sf_category software _Software.Sf_framecode MATLAB _Software.Entry_ID 15629 _Software.ID 7 _Software.Name MATLAB _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'The MathWorks Inc.' . . 15629 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15629 7 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 15629 _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 15629 _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 . . . 15629 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 15629 _Experiment_list.ID 1 _Experiment_list.Details 'Data were collected at 253K with nitrogen gas flow cooled by passage through a dewar of liquid nitrogen' 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-15N HSQC' no . . . . . . . . . . 1 $15N_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 3 'Off-resonance ROESY' no . . . . . . . . . . 3 $non_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 4 '3D HNCA' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 6 '3D HNCACB' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 7 '3D HNCO' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 8 '3D HN(CO)CA' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 9 '3D HCCH-COSY' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 11 '3D HCCH-COSY' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 13 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $non_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 14 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $non_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 15 '2D 1H-15N CT-HMQC-J' no . . . . . . . . . . 1 $15N_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 16 '2D 1H-15N CT-HMQC-J' no . . . . . . . . . . 1 $15N_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 17 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $non_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1 18 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $non_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 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 15629 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15629 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15629 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15629 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 15629 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.25 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 'For conformer A PvdI-Ga(III): two geometries 7D and 8D.' _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-15N HSQC' . . . 15629 1 3 'Off-resonance ROESY' . . . 15629 1 7 '3D HNCO' . . . 15629 1 9 '3D HCCH-COSY' . . . 15629 1 10 '3D HCCH-TOCSY' . . . 15629 1 13 '2D 1H-1H NOESY' . . . 15629 1 17 '2D 1H-1H TOCSY' . . . 15629 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $XEASY . . 15629 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 . 2 1 1 1 CHR H H 1 9.72 0.02 . 1 . . . . 0 SUC H . 15629 1 2 . 2 1 1 1 CHR HA H 1 2.81 0.02 . 2 . . . . 0 SUC HA . 15629 1 3 . 2 1 1 1 CHR HB H 1 2.81 0.02 . 2 . . . . 0 SUC HB . 15629 1 4 . 2 1 1 1 CHR CA C 13 31.40 0.25 . 1 . . . . 0 SUC CA . 15629 1 5 . 2 1 1 1 CHR CB C 13 30.30 0.25 . 1 . . . . 0 SUC CB . 15629 1 6 . 2 1 1 1 CHR C C 13 179.30 0.25 . 1 . . . . 0 SUC C . 15629 1 7 . 2 1 1 1 CHR N N 15 117.95 0.10 . 1 . . . . 0 SUC N . 15629 1 8 . 2 1 1 1 CHR H4 H 1 6.70 0.02 . 1 . . . . 0 CHR H4 . 15629 1 9 . 2 1 1 1 CHR H5 H 1 7.72 0.02 . 1 . . . . 0 CHR H5 . 15629 1 10 . 2 1 1 1 CHR H8 H 1 6.99 0.02 . 1 . . . . 0 CHR H8 . 15629 1 11 . 2 1 1 1 CHR H11 H 1 5.83 0.02 . 1 . . . . 0 CHR H11 . 15629 1 12 . 2 1 1 1 CHR H121 H 1 2.63 0.02 . 1 . . . . 0 CHR H121 . 15629 1 13 . 2 1 1 1 CHR H122 H 1 2.43 0.02 . 1 . . . . 0 CHR H122 . 15629 1 14 . 2 1 1 1 CHR H131 H 1 3.68 0.02 . 1 . . . . 0 CHR H131 . 15629 1 15 . 2 1 1 1 CHR H132 H 1 3.44 0.02 . 1 . . . . 0 CHR H132 . 15629 1 16 . 2 1 1 1 CHR C11 C 13 57.40 0.25 . 1 . . . . 0 CHR C11 . 15629 1 17 . 2 1 1 1 CHR C12 C 13 23.10 0.25 . 1 . . . . 0 CHR C12 . 15629 1 18 . 2 1 1 1 CHR C13 C 13 36.20 0.25 . 1 . . . . 0 CHR C13 . 15629 1 19 . 2 1 2 2 SER H H 1 9.91 0.02 . 1 . . . . 1 SER H . 15629 1 20 . 2 1 2 2 SER HA H 1 4.22 0.02 . 1 . . . . 1 SER HA . 15629 1 21 . 2 1 2 2 SER HB2 H 1 4.06 0.02 . 2 . . . . 1 SER HB2 . 15629 1 22 . 2 1 2 2 SER HB3 H 1 4.06 0.02 . 2 . . . . 1 SER HB3 . 15629 1 23 . 2 1 2 2 SER CA C 13 60.20 0.25 . 1 . . . . 1 SER CA . 15629 1 24 . 2 1 2 2 SER CB C 13 61.90 0.25 . 1 . . . . 1 SER CB . 15629 1 25 . 2 1 2 2 SER C C 13 175.70 0.25 . 1 . . . . 1 SER C . 15629 1 26 . 2 1 2 2 SER N N 15 118.61 0.10 . 1 . . . . 1 SER N . 15629 1 27 . 2 1 3 3 ARG H H 1 8.18 0.02 . 1 . . . . 2 ARG H . 15629 1 28 . 2 1 3 3 ARG HA H 1 4.26 0.02 . 1 . . . . 2 ARG HA . 15629 1 29 . 2 1 3 3 ARG HB2 H 1 1.81 0.02 . 2 . . . . 2 ARG HB2 . 15629 1 30 . 2 1 3 3 ARG HB3 H 1 1.81 0.02 . 2 . . . . 2 ARG HB3 . 15629 1 31 . 2 1 3 3 ARG HG2 H 1 0.92 0.02 . 2 . . . . 2 ARG HG2 . 15629 1 32 . 2 1 3 3 ARG HG3 H 1 0.66 0.02 . 2 . . . . 2 ARG HG3 . 15629 1 33 . 2 1 3 3 ARG HD2 H 1 2.58 0.02 . 2 . . . . 2 ARG HD2 . 15629 1 34 . 2 1 3 3 ARG HD3 H 1 2.19 0.02 . 2 . . . . 2 ARG HD3 . 15629 1 35 . 2 1 3 3 ARG HE H 1 6.55 0.02 . 1 . . . . 2 ARG HE . 15629 1 36 . 2 1 3 3 ARG CA C 13 55.70 0.25 . 1 . . . . 2 ARG CA . 15629 1 37 . 2 1 3 3 ARG CB C 13 29.80 0.25 . 1 . . . . 2 ARG CB . 15629 1 38 . 2 1 3 3 ARG CG C 13 26.50 0.25 . 1 . . . . 2 ARG CG . 15629 1 39 . 2 1 3 3 ARG CD C 13 41.70 0.25 . 1 . . . . 2 ARG CD . 15629 1 40 . 2 1 3 3 ARG CZ C 13 180.80 0.25 . 1 . . . . 2 ARG CZ . 15629 1 41 . 2 1 3 3 ARG C C 13 177.60 0.25 . 1 . . . . 2 ARG C . 15629 1 42 . 2 1 3 3 ARG N N 15 117.63 0.10 . 1 . . . . 2 ARG N . 15629 1 43 . 2 1 3 3 ARG NE N 15 83.93 0.10 . 1 . . . . 2 ARG NE . 15629 1 44 . 2 1 4 4 SER H H 1 8.12 0.02 . 1 . . . . 3 SER H . 15629 1 45 . 2 1 4 4 SER HA H 1 4.05 0.02 . 1 . . . . 3 SER HA . 15629 1 46 . 2 1 4 4 SER HB2 H 1 3.91 0.02 . 2 . . . . 3 SER HB2 . 15629 1 47 . 2 1 4 4 SER HB3 H 1 3.91 0.02 . 2 . . . . 3 SER HB3 . 15629 1 48 . 2 1 4 4 SER CA C 13 59.60 0.25 . 1 . . . . 3 SER CA . 15629 1 49 . 2 1 4 4 SER CB C 13 61.50 0.25 . 1 . . . . 3 SER CB . 15629 1 50 . 2 1 4 4 SER C C 13 175.20 0.25 . 1 . . . . 3 SER C . 15629 1 51 . 2 1 4 4 SER N N 15 114.04 0.10 . 1 . . . . 3 SER N . 15629 1 52 . 2 1 5 5 OHO H H 1 7.61 0.02 . 1 . . . . 4 OHO H . 15629 1 53 . 2 1 5 5 OHO HA H 1 4.30 0.02 . 1 . . . . 4 OHO HA . 15629 1 54 . 2 1 5 5 OHO HB2 H 1 1.77 0.02 . 2 . . . . 4 OHO HB2 . 15629 1 55 . 2 1 5 5 OHO HB3 H 1 1.77 0.02 . 2 . . . . 4 OHO HB3 . 15629 1 56 . 2 1 5 5 OHO HG2 H 1 2.00 0.02 . 1 . . . . 4 OHO HG2 . 15629 1 57 . 2 1 5 5 OHO HG3 H 1 1.42 0.02 . 1 . . . . 4 OHO HG3 . 15629 1 58 . 2 1 5 5 OHO HD2 H 1 3.68 0.02 . 1 . . . . 4 OHO HD2 . 15629 1 59 . 2 1 5 5 OHO HD3 H 1 3.62 0.02 . 1 . . . . 4 OHO HD3 . 15629 1 60 . 2 1 5 5 OHO HZ H 1 7.90 0.02 . 1 . . . . 4 OHO HZ . 15629 1 61 . 2 1 5 5 OHO CA C 13 55.20 0.25 . 1 . . . . 4 OHO CA . 15629 1 62 . 2 1 5 5 OHO CB C 13 28.20 0.25 . 1 . . . . 4 OHO CB . 15629 1 63 . 2 1 5 5 OHO CG C 13 23.80 0.25 . 1 . . . . 4 OHO CG . 15629 1 64 . 2 1 5 5 OHO CD C 13 51.30 0.25 . 1 . . . . 4 OHO CD . 15629 1 65 . 2 1 5 5 OHO C C 13 177.40 0.25 . 1 . . . . 4 OHO C . 15629 1 66 . 2 1 5 5 OHO N N 15 117.64 0.10 . 1 . . . . 4 OHO N . 15629 1 67 . 2 1 6 6 LYS H H 1 8.73 0.02 . 1 . . . . 5 LYS H . 15629 1 68 . 2 1 6 6 LYS HA H 1 4.09 0.02 . 1 . . . . 5 LYS HA . 15629 1 69 . 2 1 6 6 LYS HB2 H 1 1.89 0.02 . 2 . . . . 5 LYS HB2 . 15629 1 70 . 2 1 6 6 LYS HB3 H 1 1.81 0.02 . 2 . . . . 5 LYS HB3 . 15629 1 71 . 2 1 6 6 LYS HG2 H 1 1.30 0.02 . 2 . . . . 5 LYS HG2 . 15629 1 72 . 2 1 6 6 LYS HG3 H 1 1.30 0.02 . 2 . . . . 5 LYS HG3 . 15629 1 73 . 2 1 6 6 LYS HD2 H 1 1.65 0.02 . 2 . . . . 5 LYS HD2 . 15629 1 74 . 2 1 6 6 LYS HD3 H 1 1.59 0.02 . 2 . . . . 5 LYS HD3 . 15629 1 75 . 2 1 6 6 LYS HE2 H 1 3.48 0.02 . 2 . . . . 5 LYS HE2 . 15629 1 76 . 2 1 6 6 LYS HE3 H 1 3.03 0.02 . 2 . . . . 5 LYS HE3 . 15629 1 77 . 2 1 6 6 LYS HZ1 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 1 78 . 2 1 6 6 LYS HZ2 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 1 79 . 2 1 6 6 LYS HZ3 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 1 80 . 2 1 6 6 LYS CA C 13 55.90 0.25 . 1 . . . . 5 LYS CA . 15629 1 81 . 2 1 6 6 LYS CB C 13 31.10 0.25 . 1 . . . . 5 LYS CB . 15629 1 82 . 2 1 6 6 LYS CG C 13 23.30 0.25 . 1 . . . . 5 LYS CG . 15629 1 83 . 2 1 6 6 LYS CD C 13 28.20 0.25 . 1 . . . . 5 LYS CD . 15629 1 84 . 2 1 6 6 LYS CE C 13 40.60 0.25 . 1 . . . . 5 LYS CE . 15629 1 85 . 2 1 6 6 LYS N N 15 123.26 0.10 . 1 . . . . 5 LYS N . 15629 1 86 . 2 1 6 6 LYS NZ N 15 118.45 0.10 . 1 . . . . 5 LYS NZ . 15629 1 87 . 2 1 7 7 OHO H H 1 8.61 0.02 . 1 . . . . 6 OHO H . 15629 1 88 . 2 1 7 7 OHO HA H 1 4.29 0.02 . 1 . . . . 6 OHO HA . 15629 1 89 . 2 1 7 7 OHO HB2 H 1 1.92 0.02 . 2 . . . . 6 OHO HB2 . 15629 1 90 . 2 1 7 7 OHO HB3 H 1 1.92 0.02 . 2 . . . . 6 OHO HB3 . 15629 1 91 . 2 1 7 7 OHO HG2 H 1 1.40 0.02 . 2 . . . . 6 OHO HG2 . 15629 1 92 . 2 1 7 7 OHO HG3 H 1 1.40 0.02 . 2 . . . . 6 OHO HG3 . 15629 1 93 . 2 1 7 7 OHO HD2 H 1 3.67 0.02 . 1 . . . . 6 OHO HD2 . 15629 1 94 . 2 1 7 7 OHO HD3 H 1 3.62 0.02 . 1 . . . . 6 OHO HD3 . 15629 1 95 . 2 1 7 7 OHO HZ H 1 7.88 0.02 . 1 . . . . 6 OHO HZ . 15629 1 96 . 2 1 7 7 OHO CA C 13 55.30 0.25 . 1 . . . . 6 OHO CA . 15629 1 97 . 2 1 7 7 OHO CB C 13 28.20 0.25 . 1 . . . . 6 OHO CB . 15629 1 98 . 2 1 7 7 OHO CG C 13 26.10 0.25 . 1 . . . . 6 OHO CG . 15629 1 99 . 2 1 7 7 OHO CD C 13 52.30 0.25 . 1 . . . . 6 OHO CD . 15629 1 100 . 2 1 7 7 OHO C C 13 177.50 0.25 . 1 . . . . 6 OHO C . 15629 1 101 . 2 1 8 8 THR H H 1 7.75 0.02 . 1 . . . . 7 THR H . 15629 1 102 . 2 1 8 8 THR HA H 1 4.40 0.02 . 1 . . . . 7 THR HA . 15629 1 103 . 2 1 8 8 THR HB H 1 4.55 0.02 . 1 . . . . 7 THR HB . 15629 1 104 . 2 1 8 8 THR HG1 H 1 6.17 0.02 . 1 . . . . 7 THR HG1 . 15629 1 105 . 2 1 8 8 THR HG21 H 1 1.30 0.02 . 2 . . . . 7 THR HG2 . 15629 1 106 . 2 1 8 8 THR HG22 H 1 1.30 0.02 . 2 . . . . 7 THR HG2 . 15629 1 107 . 2 1 8 8 THR HG23 H 1 1.30 0.02 . 2 . . . . 7 THR HG2 . 15629 1 108 . 2 1 8 8 THR CA C 13 61.30 0.25 . 1 . . . . 7 THR CA . 15629 1 109 . 2 1 8 8 THR CB C 13 67.80 0.25 . 1 . . . . 7 THR CB . 15629 1 110 . 2 1 8 8 THR CG2 C 13 20.80 0.25 . 1 . . . . 7 THR CG2 . 15629 1 111 . 2 1 8 8 THR C C 13 175.20 0.25 . 1 . . . . 7 THR C . 15629 1 112 . 2 1 8 8 THR N N 15 109.73 0.10 . 1 . . . . 7 THR N . 15629 1 113 . 2 1 9 9 THR H H 1 7.87 0.02 . 1 . . . . 8 THR H . 15629 1 114 . 2 1 9 9 THR HA H 1 4.36 0.02 . 1 . . . . 8 THR HA . 15629 1 115 . 2 1 9 9 THR HB H 1 4.46 0.02 . 1 . . . . 8 THR HB . 15629 1 116 . 2 1 9 9 THR HG1 H 1 5.85 0.02 . 1 . . . . 8 THR HG1 . 15629 1 117 . 2 1 9 9 THR HG21 H 1 1.25 0.02 . 2 . . . . 8 THR HG2 . 15629 1 118 . 2 1 9 9 THR HG22 H 1 1.25 0.02 . 2 . . . . 8 THR HG2 . 15629 1 119 . 2 1 9 9 THR HG23 H 1 1.25 0.02 . 2 . . . . 8 THR HG2 . 15629 1 120 . 2 1 9 9 THR CA C 13 60.10 0.25 . 1 . . . . 8 THR CA . 15629 1 121 . 2 1 9 9 THR CB C 13 67.50 0.25 . 1 . . . . 8 THR CB . 15629 1 122 . 2 1 9 9 THR CG2 C 13 20.60 0.25 . 1 . . . . 8 THR CG2 . 15629 1 123 . 2 1 9 9 THR C C 13 174.70 0.25 . 1 . . . . 8 THR C . 15629 1 124 . 2 1 9 9 THR N N 15 110.59 0.10 . 1 . . . . 8 THR N . 15629 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 15629 _Assigned_chem_shift_list.ID 2 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.25 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 'For conformer B PvdI-Ga(III).' _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-15N HSQC' . . . 15629 2 3 'Off-resonance ROESY' . . . 15629 2 7 '3D HNCO' . . . 15629 2 9 '3D HCCH-COSY' . . . 15629 2 10 '3D HCCH-TOCSY' . . . 15629 2 13 '2D 1H-1H NOESY' . . . 15629 2 17 '2D 1H-1H TOCSY' . . . 15629 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $XEASY . . 15629 2 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 . 2 1 1 1 CHR H H 1 9.72 0.02 . . . . . . 0 SUC H . 15629 2 2 . 2 1 1 1 CHR HA H 1 2.81 0.02 . . . . . . 0 SUC HA . 15629 2 3 . 2 1 1 1 CHR HB H 1 2.81 0.02 . . . . . . 0 SUC HB . 15629 2 4 . 2 1 1 1 CHR CA C 13 31.40 0.25 . . . . . . 0 SUC CA . 15629 2 5 . 2 1 1 1 CHR CB C 13 30.30 0.25 . . . . . . 0 SUC CB . 15629 2 6 . 2 1 1 1 CHR C C 13 179.30 0.25 . . . . . . 0 SUC C . 15629 2 7 . 2 1 1 1 CHR N N 15 117.95 0.10 . . . . . . 0 SUC N . 15629 2 8 . 2 1 1 1 CHR H4 H 1 6.70 0.02 . . . . . . 0 CHR H4 . 15629 2 9 . 2 1 1 1 CHR H5 H 1 7.72 0.02 . . . . . . 0 CHR H5 . 15629 2 10 . 2 1 1 1 CHR H8 H 1 6.99 0.02 . . . . . . 0 CHR H8 . 15629 2 11 . 2 1 1 1 CHR H11 H 1 5.83 0.02 . . . . . . 0 CHR H11 . 15629 2 12 . 2 1 1 1 CHR H121 H 1 2.63 0.02 . . . . . . 0 CHR H121 . 15629 2 13 . 2 1 1 1 CHR H122 H 1 2.43 0.02 . . . . . . 0 CHR H122 . 15629 2 14 . 2 1 1 1 CHR H131 H 1 3.68 0.02 . . . . . . 0 CHR H131 . 15629 2 15 . 2 1 1 1 CHR H132 H 1 3.44 0.02 . . . . . . 0 CHR H132 . 15629 2 16 . 2 1 1 1 CHR C11 C 13 57.40 0.25 . . . . . . 0 CHR C11 . 15629 2 17 . 2 1 1 1 CHR C12 C 13 23.10 0.25 . . . . . . 0 CHR C12 . 15629 2 18 . 2 1 1 1 CHR C13 C 13 36.20 0.25 . . . . . . 0 CHR C13 . 15629 2 19 . 2 1 2 2 SER H H 1 9.91 0.02 . 1 . . . . 1 SER H . 15629 2 20 . 2 1 2 2 SER HA H 1 4.22 0.02 . 1 . . . . 1 SER HA . 15629 2 21 . 2 1 2 2 SER HB2 H 1 4.06 0.02 . 2 . . . . 1 SER HB2 . 15629 2 22 . 2 1 2 2 SER HB3 H 1 4.06 0.02 . 2 . . . . 1 SER HB3 . 15629 2 23 . 2 1 2 2 SER CA C 13 60.20 0.25 . 1 . . . . 1 SER CA . 15629 2 24 . 2 1 2 2 SER CB C 13 61.90 0.25 . 1 . . . . 1 SER CB . 15629 2 25 . 2 1 2 2 SER C C 13 175.70 0.25 . 1 . . . . 1 SER C . 15629 2 26 . 2 1 2 2 SER N N 15 118.61 0.10 . 1 . . . . 1 SER N . 15629 2 27 . 2 1 3 3 ARG H H 1 8.18 0.02 . 1 . . . . 2 ARG H . 15629 2 28 . 2 1 3 3 ARG HA H 1 4.26 0.02 . 1 . . . . 2 ARG HA . 15629 2 29 . 2 1 3 3 ARG HB2 H 1 1.81 0.02 . 2 . . . . 2 ARG HB2 . 15629 2 30 . 2 1 3 3 ARG HB3 H 1 1.81 0.02 . 2 . . . . 2 ARG HB3 . 15629 2 31 . 2 1 3 3 ARG HG2 H 1 0.92 0.02 . 2 . . . . 2 ARG HG2 . 15629 2 32 . 2 1 3 3 ARG HG3 H 1 0.66 0.02 . 2 . . . . 2 ARG HG3 . 15629 2 33 . 2 1 3 3 ARG HD2 H 1 2.58 0.02 . 2 . . . . 2 ARG HD2 . 15629 2 34 . 2 1 3 3 ARG HD3 H 1 2.19 0.02 . 2 . . . . 2 ARG HD3 . 15629 2 35 . 2 1 3 3 ARG HE H 1 6.55 0.02 . 1 . . . . 2 ARG HE . 15629 2 36 . 2 1 3 3 ARG CA C 13 55.70 0.25 . 1 . . . . 2 ARG CA . 15629 2 37 . 2 1 3 3 ARG CB C 13 29.80 0.25 . 1 . . . . 2 ARG CB . 15629 2 38 . 2 1 3 3 ARG CG C 13 26.50 0.25 . 1 . . . . 2 ARG CG . 15629 2 39 . 2 1 3 3 ARG CD C 13 41.70 0.25 . 1 . . . . 2 ARG CD . 15629 2 40 . 2 1 3 3 ARG CZ C 13 180.80 0.25 . 1 . . . . 2 ARG CZ . 15629 2 41 . 2 1 3 3 ARG C C 13 177.60 0.25 . 1 . . . . 2 ARG C . 15629 2 42 . 2 1 3 3 ARG N N 15 117.63 0.10 . 1 . . . . 2 ARG N . 15629 2 43 . 2 1 3 3 ARG NE N 15 83.93 0.10 . 1 . . . . 2 ARG NE . 15629 2 44 . 2 1 4 4 SER H H 1 8.12 0.02 . 1 . . . . 3 SER H . 15629 2 45 . 2 1 4 4 SER HA H 1 4.05 0.02 . 1 . . . . 3 SER HA . 15629 2 46 . 2 1 4 4 SER HB2 H 1 3.91 0.02 . 2 . . . . 3 SER HB2 . 15629 2 47 . 2 1 4 4 SER HB3 H 1 3.91 0.02 . 2 . . . . 3 SER HB3 . 15629 2 48 . 2 1 4 4 SER CA C 13 59.60 0.25 . 1 . . . . 3 SER CA . 15629 2 49 . 2 1 4 4 SER CB C 13 61.50 0.25 . 1 . . . . 3 SER CB . 15629 2 50 . 2 1 4 4 SER C C 13 175.20 0.25 . 1 . . . . 3 SER C . 15629 2 51 . 2 1 4 4 SER N N 15 114.04 0.10 . 1 . . . . 3 SER N . 15629 2 52 . 2 1 5 5 OHO H H 1 7.61 0.02 . . . . . . 4 OHO H . 15629 2 53 . 2 1 5 5 OHO HA H 1 4.30 0.02 . . . . . . 4 OHO HA . 15629 2 54 . 2 1 5 5 OHO HB2 H 1 1.77 0.02 . . . . . . 4 OHO HB2 . 15629 2 55 . 2 1 5 5 OHO HB3 H 1 1.77 0.02 . . . . . . 4 OHO HB3 . 15629 2 56 . 2 1 5 5 OHO HG2 H 1 2.00 0.02 . . . . . . 4 OHO HG2 . 15629 2 57 . 2 1 5 5 OHO HG3 H 1 1.42 0.02 . . . . . . 4 OHO HG3 . 15629 2 58 . 2 1 5 5 OHO HD2 H 1 3.68 0.02 . . . . . . 4 OHO HD2 . 15629 2 59 . 2 1 5 5 OHO HD3 H 1 3.62 0.02 . . . . . . 4 OHO HD3 . 15629 2 60 . 2 1 5 5 OHO HZ H 1 7.90 0.02 . . . . . . 4 OHO HZ . 15629 2 61 . 2 1 5 5 OHO CA C 13 55.20 0.25 . . . . . . 4 OHO CA . 15629 2 62 . 2 1 5 5 OHO CB C 13 28.20 0.25 . . . . . . 4 OHO CB . 15629 2 63 . 2 1 5 5 OHO CG C 13 23.80 0.25 . . . . . . 4 OHO CG . 15629 2 64 . 2 1 5 5 OHO CD C 13 51.30 0.25 . . . . . . 4 OHO CD . 15629 2 65 . 2 1 5 5 OHO C C 13 177.40 0.25 . . . . . . 4 OHO C . 15629 2 66 . 2 1 5 5 OHO N N 15 117.64 0.10 . . . . . . 4 OHO N . 15629 2 67 . 2 1 6 6 LYS H H 1 8.73 0.02 . 1 . . . . 5 LYS H . 15629 2 68 . 2 1 6 6 LYS HA H 1 4.09 0.02 . 1 . . . . 5 LYS HA . 15629 2 69 . 2 1 6 6 LYS HB2 H 1 1.89 0.02 . 2 . . . . 5 LYS HB2 . 15629 2 70 . 2 1 6 6 LYS HB3 H 1 1.81 0.02 . 2 . . . . 5 LYS HB3 . 15629 2 71 . 2 1 6 6 LYS HG2 H 1 1.30 0.02 . 2 . . . . 5 LYS HG2 . 15629 2 72 . 2 1 6 6 LYS HG3 H 1 1.30 0.02 . 2 . . . . 5 LYS HG3 . 15629 2 73 . 2 1 6 6 LYS HD2 H 1 1.65 0.02 . 2 . . . . 5 LYS HD2 . 15629 2 74 . 2 1 6 6 LYS HD3 H 1 1.59 0.02 . 2 . . . . 5 LYS HD3 . 15629 2 75 . 2 1 6 6 LYS HE2 H 1 3.48 0.02 . 2 . . . . 5 LYS HE2 . 15629 2 76 . 2 1 6 6 LYS HE3 H 1 3.03 0.02 . 2 . . . . 5 LYS HE3 . 15629 2 77 . 2 1 6 6 LYS HZ1 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 2 78 . 2 1 6 6 LYS HZ2 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 2 79 . 2 1 6 6 LYS HZ3 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 2 80 . 2 1 6 6 LYS CA C 13 55.90 0.25 . 1 . . . . 5 LYS CA . 15629 2 81 . 2 1 6 6 LYS CB C 13 31.10 0.25 . 1 . . . . 5 LYS CB . 15629 2 82 . 2 1 6 6 LYS CG C 13 23.30 0.25 . 1 . . . . 5 LYS CG . 15629 2 83 . 2 1 6 6 LYS CD C 13 28.20 0.25 . 1 . . . . 5 LYS CD . 15629 2 84 . 2 1 6 6 LYS CE C 13 40.60 0.25 . 1 . . . . 5 LYS CE . 15629 2 85 . 2 1 6 6 LYS N N 15 123.26 0.10 . 1 . . . . 5 LYS N . 15629 2 86 . 2 1 6 6 LYS NZ N 15 118.45 0.10 . 1 . . . . 5 LYS NZ . 15629 2 87 . 2 1 7 7 OHO H H 1 8.61 0.02 . . . . . . 6 OHO H . 15629 2 88 . 2 1 7 7 OHO HA H 1 4.29 0.02 . . . . . . 6 OHO HA . 15629 2 89 . 2 1 7 7 OHO HB2 H 1 1.92 0.02 . . . . . . 6 OHO HB2 . 15629 2 90 . 2 1 7 7 OHO HB3 H 1 1.92 0.02 . . . . . . 6 OHO HB3 . 15629 2 91 . 2 1 7 7 OHO HG2 H 1 1.40 0.02 . . . . . . 6 OHO HG2 . 15629 2 92 . 2 1 7 7 OHO HG3 H 1 1.40 0.02 . . . . . . 6 OHO HG3 . 15629 2 93 . 2 1 7 7 OHO HD2 H 1 3.67 0.02 . . . . . . 6 OHO HD2 . 15629 2 94 . 2 1 7 7 OHO HD3 H 1 3.62 0.02 . . . . . . 6 OHO HD3 . 15629 2 95 . 2 1 7 7 OHO HZ H 1 7.88 0.02 . . . . . . 6 OHO HZ . 15629 2 96 . 2 1 7 7 OHO CA C 13 55.30 0.25 . . . . . . 6 OHO CA . 15629 2 97 . 2 1 7 7 OHO CB C 13 28.20 0.25 . . . . . . 6 OHO CB . 15629 2 98 . 2 1 7 7 OHO CG C 13 26.10 0.25 . . . . . . 6 OHO CG . 15629 2 99 . 2 1 7 7 OHO CD C 13 52.30 0.25 . . . . . . 6 OHO CD . 15629 2 100 . 2 1 7 7 OHO C C 13 177.50 0.25 . . . . . . 6 OHO C . 15629 2 101 . 2 1 8 8 THR H H 1 7.75 0.02 . 1 . . . . 7 THR H . 15629 2 102 . 2 1 8 8 THR HA H 1 4.40 0.02 . 1 . . . . 7 THR HA . 15629 2 103 . 2 1 8 8 THR HB H 1 4.55 0.02 . 1 . . . . 7 THR HB . 15629 2 104 . 2 1 8 8 THR HG1 H 1 6.17 0.02 . 1 . . . . 7 THR HG1 . 15629 2 105 . 2 1 8 8 THR HG21 H 1 1.30 0.02 . . . . . . 7 THR HG2 . 15629 2 106 . 2 1 8 8 THR HG22 H 1 1.30 0.02 . . . . . . 7 THR HG2 . 15629 2 107 . 2 1 8 8 THR HG23 H 1 1.30 0.02 . . . . . . 7 THR HG2 . 15629 2 108 . 2 1 8 8 THR CA C 13 61.30 0.25 . 1 . . . . 7 THR CA . 15629 2 109 . 2 1 8 8 THR CB C 13 67.80 0.25 . 1 . . . . 7 THR CB . 15629 2 110 . 2 1 8 8 THR CG2 C 13 20.80 0.25 . 1 . . . . 7 THR CG2 . 15629 2 111 . 2 1 8 8 THR C C 13 175.20 0.25 . 1 . . . . 7 THR C . 15629 2 112 . 2 1 8 8 THR N N 15 109.73 0.10 . 1 . . . . 7 THR N . 15629 2 113 . 2 1 9 9 THR H H 1 7.87 0.02 . 1 . . . . 8 THR H . 15629 2 114 . 2 1 9 9 THR HA H 1 4.36 0.02 . 1 . . . . 8 THR HA . 15629 2 115 . 2 1 9 9 THR HB H 1 4.46 0.02 . 1 . . . . 8 THR HB . 15629 2 116 . 2 1 9 9 THR HG1 H 1 5.85 0.02 . 1 . . . . 8 THR HG1 . 15629 2 117 . 2 1 9 9 THR HG21 H 1 1.25 0.02 . . . . . . 8 THR HG2 . 15629 2 118 . 2 1 9 9 THR HG22 H 1 1.25 0.02 . . . . . . 8 THR HG2 . 15629 2 119 . 2 1 9 9 THR HG23 H 1 1.25 0.02 . . . . . . 8 THR HG2 . 15629 2 120 . 2 1 9 9 THR CA C 13 60.10 0.25 . 1 . . . . 8 THR CA . 15629 2 121 . 2 1 9 9 THR CB C 13 67.50 0.25 . 1 . . . . 8 THR CB . 15629 2 122 . 2 1 9 9 THR CG2 C 13 20.60 0.25 . 1 . . . . 8 THR CG2 . 15629 2 123 . 2 1 9 9 THR C C 13 174.70 0.25 . 1 . . . . 8 THR C . 15629 2 124 . 2 1 9 9 THR N N 15 110.59 0.10 . 1 . . . . 8 THR N . 15629 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 15629 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 2 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_2 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details 'For conformer A PvdI-Ga(III): two geometries 7D and 8D.' _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 16 '2D 1H-15N CT-HMQC-J' . . . 15629 1 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 7 $MATLAB . . 15629 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 SER H H 1 . . 1 1 2 2 SER HA H 1 . 3.88 . . 2.1 . . . . . . . . . . . 15629 1 2 3JHNHA . 1 1 3 3 ARG H H 1 . . 1 1 3 3 ARG HA H 1 . 9.34 . . 0.1 . . . . . . . . . . . 15629 1 3 3JHNHA . 1 1 4 4 SER H H 1 . . 1 1 4 4 SER HA H 1 . 5.87 . . 0.1 . . . . . . . . . . . 15629 1 4 3JHNHA . 1 1 7 7 OHO H H 1 . . 1 1 7 7 OHO HA H 1 . 6.16 . . 3.7 . . . . . . . . . . . 15629 1 5 3JHNHA . 1 1 8 8 THR H H 1 . . 1 1 8 8 THR HA H 1 . 8.43 . . 2.9 . . . . . . . . . . . 15629 1 6 3JHNHA . 1 1 9 9 THR H H 1 . . 1 1 9 9 THR HA H 1 . 7.35 . . 0.1 . . . . . . . . . . . 15629 1 stop_ save_ save_coupling_constant_list_2 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_2 _Coupling_constant_list.Entry_ID 15629 _Coupling_constant_list.ID 2 _Coupling_constant_list.Sample_condition_list_ID 2 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_2 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details 'For conformer B PvdI-Ga(III).' _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 16 '2D 1H-15N CT-HMQC-J' . . . 15629 2 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 7 $MATLAB . . 15629 2 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 2 1 2 2 SER H H 1 . . 2 1 2 2 SER HA H 1 . 5.17 . . 2.5 . . . . . . . . . . . 15629 2 2 3JHNHA . 2 1 3 3 ARG H H 1 . . 2 1 3 3 ARG HA H 1 . 8.69 . . 0.1 . . . . . . . . . . . 15629 2 3 3JHNHA . 2 1 4 4 SER H H 1 . . 2 1 4 4 SER HA H 1 . 4.58 . . 0.1 . . . . . . . . . . . 15629 2 4 3JHNHA . 2 1 8 8 THR H H 1 . . 2 1 8 8 THR HA H 1 . 7.94 . . 1.6 . . . . . . . . . . . 15629 2 5 3JHNHA . 2 1 9 9 THR H H 1 . . 2 1 9 9 THR HA H 1 . 8.47 . . 3.3 . . . . . . . . . . . 15629 2 stop_ save_