data_25300 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25300 _Entry.Title ; Structure of the bee venom toxin melittin with [(C5H5)Ru]+ fragment attached to the tryptophan residue ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-28 _Entry.Accession_date 2014-10-28 _Entry.Last_release_date 2015-06-29 _Entry.Original_release_date 2015-06-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _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 Dmitry Perekalin . S. . 25300 2 Alexander Pavlov . A. . 25300 3 Valentin Novikov . V. . 25300 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25300 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID label . 25300 melittin . 25300 ruthenium . 25300 toxin . 25300 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25300 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 22 25300 '1H chemical shifts' 174 25300 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 . . 2015-06-29 . original BMRB . 25300 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 2MW6 'BMRB entry-tracking system' 25300 PDB 2MLT 'native melittin in crystall' 25300 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25300 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25688543 _Citation.Full_citation . _Citation.Title ; Selective ruthenium labeling of the tryptophan residue in the bee venom Peptide melittin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full . _Citation.Journal_volume 21 _Citation.Journal_issue 13 _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 4923 _Citation.Page_last 4925 _Citation.Year 2015 _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 Dmitry Perekalin . S. . 25300 1 2 Valentin Novikov . V. . 25300 1 3 Alexander Pavlov . A. . 25300 1 4 Igor Ivanov . A. . 25300 1 5 Natalia Anisimova . Y. . 25300 1 6 Alexey Kopylov . N. . 25300 1 7 Dmitry Volkov . S. . 25300 1 8 Irina Seregina . F. . 25300 1 9 Michail Bolshov . A. . 25300 1 10 Alexander Kudinov . R. . 25300 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25300 _Assembly.ID 1 _Assembly.Name 'bee venom toxin melittin with [(C5H5)Ru]+ fragment attached to the tryptophan residue' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 entity 1 $entity A . yes native no no . . . 25300 1 2 entity_3UQ 2 $entity_3UQ B . no native no no . . . 25300 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25300 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ru-melittin _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 ; GIGAVLKVLTTGLPALISWI KRKRQQ ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3028.938 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 1 no BMRB 2266 . melittin . . . . . 96.15 26 100.00 100.00 1.09e-06 . . . . 25300 1 2 no BMRB 2267 . melittin . . . . . 96.15 26 100.00 100.00 1.09e-06 . . . . 25300 1 3 no BMRB 2268 . melittin . . . . . 96.15 26 100.00 100.00 1.09e-06 . . . . 25300 1 4 no BMRB 245 . melittin . . . . . 100.00 27 100.00 100.00 1.70e-07 . . . . 25300 1 5 no BMRB 36 . melittin . . . . . 100.00 27 100.00 100.00 1.70e-07 . . . . 25300 1 6 no BMRB 449 . melittin . . . . . 96.15 26 100.00 100.00 1.09e-06 . . . . 25300 1 7 no BMRB 450 . melittin . . . . . 96.15 26 100.00 100.00 1.09e-06 . . . . 25300 1 8 no BMRB 451 . melittin . . . . . 96.15 26 100.00 100.00 1.09e-06 . . . . 25300 1 9 no BMRB 452 . melittin . . . . . 96.15 26 100.00 100.00 1.09e-06 . . . . 25300 1 10 no BMRB 453 . melittin . . . . . 96.15 26 100.00 100.00 1.09e-06 . . . . 25300 1 11 no BMRB 454 . melittin . . . . . 96.15 26 100.00 100.00 1.09e-06 . . . . 25300 1 12 no BMRB 455 . melittin . . . . . 96.15 26 100.00 100.00 1.09e-06 . . . . 25300 1 13 no BMRB 456 . melittin . . . . . 96.15 26 100.00 100.00 1.09e-06 . . . . 25300 1 14 no BMRB 457 . melittin . . . . . 96.15 26 100.00 100.00 1.09e-06 . . . . 25300 1 15 no BMRB 458 . melittin . . . . . 96.15 26 100.00 100.00 1.09e-06 . . . . 25300 1 16 no BMRB 459 . melittin . . . . . 96.15 26 100.00 100.00 1.09e-06 . . . . 25300 1 17 no PDB 1BH1 . "Structural Studies Of D-Pro Melittin, Nmr, 20 Structures" . . . . . 100.00 27 100.00 100.00 1.70e-07 . . . . 25300 1 18 no PDB 2MLT . Melittin . . . . . 100.00 27 100.00 100.00 1.70e-07 . . . . 25300 1 19 no PDB 2MW6 . "Structure Of The Bee Venom Toxin Melittin With [(c5h5)ru]+ Fragment Attached To The Tryptophan Residue" . . . . . 100.00 27 100.00 100.00 1.70e-07 . . . . 25300 1 20 no PDB 3QRX . "Chlamydomonas Reinhardtii Centrin Bound To Melittin" . . . . . 100.00 26 100.00 100.00 1.69e-07 . . . . 25300 1 21 no EMBL CAA26038 . "prepromelittin [Apis mellifera]" . . . . . 100.00 70 100.00 100.00 3.36e-08 . . . . 25300 1 22 no EMBL CAC42164 . "melittin [Polistes sp. HQL-2001]" . . . . . 100.00 67 100.00 100.00 3.83e-08 . . . . 25300 1 23 no EMBL CAD33921 . "melittin protein [Apis cerana]" . . . . . 100.00 77 100.00 100.00 7.28e-08 . . . . 25300 1 24 no EMBL CAH05131 . "melittin precursor [Apis cerana cerana]" . . . . . 100.00 70 100.00 100.00 3.29e-08 . . . . 25300 1 25 no GB AAO12202 . "prepromelittin [Vespa velutina nigrithorax]" . . . . . 100.00 70 100.00 100.00 3.29e-08 . . . . 25300 1 26 no GB AAO12204 . "prepromelittin [Vespa magnifica]" . . . . . 100.00 70 100.00 100.00 3.29e-08 . . . . 25300 1 27 no GB AAO12205 . "prepromelittin [Vespula maculifrons]" . . . . . 100.00 70 100.00 100.00 3.36e-08 . . . . 25300 1 28 no GB ABB29918 . "cecropin A-melittin hybrid protein [synthetic construct]" . . . . . 69.23 26 100.00 100.00 4.11e-01 . . . . 25300 1 29 no GB ADN88075 . "ADAM15 disintegrin [synthetic construct]" . . . . . 80.77 125 100.00 100.00 4.38e-03 . . . . 25300 1 30 no PRF 0404199A . melittin,prepro . . . . . 100.00 70 100.00 100.00 3.66e-08 . . . . 25300 1 31 no PRF 670043A . melittin . . . . . 100.00 26 100.00 100.00 1.69e-07 . . . . 25300 1 32 no REF NP_001011607 . "melittin precursor [Apis mellifera]" . . . . . 100.00 70 100.00 100.00 3.36e-08 . . . . 25300 1 33 no SP P01501 . "RecName: Full=Melittin; AltName: Full=Allergen Api m 3; AltName: Full=Allergen Api m III; AltName: Allergen=Api m 4; Flags: Pre" . . . . . 100.00 70 100.00 100.00 3.36e-08 . . . . 25300 1 34 no SP P59262 . "RecName: Full=Melittin; Flags: Precursor" . . . . . 100.00 70 100.00 100.00 3.36e-08 . . . . 25300 1 35 no SP P68408 . "RecName: Full=Melittin; Flags: Precursor" . . . . . 100.00 70 100.00 100.00 3.29e-08 . . . . 25300 1 36 no SP P68409 . "RecName: Full=Melittin; Flags: Precursor" . . . . . 100.00 70 100.00 100.00 3.29e-08 . . . . 25300 1 37 no SP Q8LW54 . "RecName: Full=Melittin; Flags: Precursor" . . . . . 100.00 77 100.00 100.00 7.28e-08 . . . . 25300 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 . GLY . 25300 1 2 . ILE . 25300 1 3 . GLY . 25300 1 4 . ALA . 25300 1 5 . VAL . 25300 1 6 . LEU . 25300 1 7 . LYS . 25300 1 8 . VAL . 25300 1 9 . LEU . 25300 1 10 . THR . 25300 1 11 . THR . 25300 1 12 . GLY . 25300 1 13 . LEU . 25300 1 14 . PRO . 25300 1 15 . ALA . 25300 1 16 . LEU . 25300 1 17 . ILE . 25300 1 18 . SER . 25300 1 19 . TRP . 25300 1 20 . ILE . 25300 1 21 . LYS . 25300 1 22 . ARG . 25300 1 23 . LYS . 25300 1 24 . ARG . 25300 1 25 . GLN . 25300 1 26 . GLN . 25300 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 . GLY 1 1 25300 1 . ILE 2 2 25300 1 . GLY 3 3 25300 1 . ALA 4 4 25300 1 . VAL 5 5 25300 1 . LEU 6 6 25300 1 . LYS 7 7 25300 1 . VAL 8 8 25300 1 . LEU 9 9 25300 1 . THR 10 10 25300 1 . THR 11 11 25300 1 . GLY 12 12 25300 1 . LEU 13 13 25300 1 . PRO 14 14 25300 1 . ALA 15 15 25300 1 . LEU 16 16 25300 1 . ILE 17 17 25300 1 . SER 18 18 25300 1 . TRP 19 19 25300 1 . ILE 20 20 25300 1 . LYS 21 21 25300 1 . ARG 22 22 25300 1 . LYS 23 23 25300 1 . ARG 24 24 25300 1 . GLN 25 25 25300 1 . GLN 26 26 25300 1 stop_ save_ save_entity_3UQ _Entity.Sf_category entity _Entity.Sf_framecode entity_3UQ _Entity.Entry_ID 25300 _Entity.ID 2 _Entity.BMRB_code 3UQ _Entity.Name [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene-1,2,3,4-tetrayl]ruthenium _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 3UQ _Entity.Nonpolymer_comp_label $chem_comp_3UQ _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 285.262 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene-1,2,3,4-tetrayl]ruthenium BMRB 25300 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene-1,2,3,4-tetrayl]ruthenium BMRB 25300 2 3UQ 'Three letter code' 25300 2 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 1 3UQ $chem_comp_3UQ 25300 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 25300 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 7460 organism . 'Apis Mellifera' 'honey bee' . . Eukaryota Metazoa Apis Mellifera . . . . . . . . . . . . 'natural toxin from Apis Mellifera with [(C5H5)Ru]+ fragment coordinated to tryptophan residue' 25300 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 25300 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'purified from the natural source' bee . . . . . . . . . . . . . . . 25300 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_3UQ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3UQ _Chem_comp.Entry_ID 25300 _Chem_comp.ID 3UQ _Chem_comp.Provenance PDB _Chem_comp.Name [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene]ruthenium(1+) _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 3UQ _Chem_comp.PDB_code 3UQ _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2015-06-26 _Chem_comp.Modified_date 2015-06-26 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 3UQ _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H8.C5H5.Ru/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-5-3-1;/h1-8H;1-5H;/q;;+1 _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C15 H13 Ru' _Chem_comp.Formula_weight 294.334 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 2MW6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1=CC23=C4([Ru+]2567892%10([CH]3=[CH]5[CH]6=[CH]74)[CH]3=[CH]8C9[CH]2=[CH]%103)C=C1 SMILES 'OpenEye OEToolkits' 1.7.6 25300 3UQ C1=CC23=C4([Ru+]2567892%10([CH]3=[CH]5[CH]6=[CH]74)[CH]3=[CH]8C9[CH]2=[CH]%103)C=C1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25300 3UQ InChI=1S/C10H8.C5H5.Ru/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-5-3-1;/h1-8H;1-5H;/q;;+1 InChI InChI 1.03 25300 3UQ OPZOOBQSPMUFBC-UHFFFAOYSA-N InChIKey InChI 1.03 25300 3UQ [Ru+]%11674389%10%116c%12c8c9c%10c%11%13c6%12cccc%13 SMILES ACDLabs 12.01 25300 3UQ [Ru+]|12|3|4|5|6|7|8|9(|C%10=C|1C2C|3=C|4%10)|C%11=C|5c%12|6ccccc|7%12C|8=C|9%11 SMILES CACTVS 3.385 25300 3UQ [Ru+]|12|3|4|5|6|7|8|9(|C%10=C|1C2C|3=C|4%10)|C%11=C|5c%12|6ccccc|7%12C|8=C|9%11 SMILES_CANONICAL CACTVS 3.385 25300 3UQ 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 [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene]ruthenium(1+) 'SYSTEMATIC NAME' ACDLabs 12.01 25300 3UQ 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 RU RU RU RU . RU . . N 1 . . . 0 no no . . . . 7.967 . 2.989 . 2.658 . . . . 1 . 25300 3UQ CC1 CC1 CC1 CC1 . C . . N 0 . . . 1 yes no . . . . 7.247 . 2.427 . 4.665 . . . . 2 . 25300 3UQ CC2 CC2 CC2 CC2 . C . . N 0 . . . 1 yes no . . . . 8.155 . 3.525 . 4.783 . . . . 3 . 25300 3UQ CC3 CC3 CC3 CC3 . C . . N 0 . . . 1 yes no . . . . 7.601 . 4.638 . 4.070 . . . . 4 . 25300 3UQ CC4 CC4 CC4 CC4 . C . . N 0 . . . 1 yes no . . . . 6.134 . 2.862 . 3.880 . . . . 5 . 25300 3UQ CC5 CC5 CC5 CC5 . C . . N 0 . . . 1 yes no . . . . 6.350 . 4.227 . 3.513 . . . . 6 . 25300 3UQ CA1 CA1 CA1 CA1 . C . . N 0 . . . 1 yes yes . . . . . . . . . . . . . 7 . 25300 3UQ CA2 CA2 CA2 CA2 . C . . N 0 . . . 1 yes yes . . . . . . . . . . . . . 8 . 25300 3UQ CA3 CA3 CA3 CA3 . C . . N 0 . . . 1 yes yes . . . . . . . . . . . . . 9 . 25300 3UQ CA4 CA4 CA4 CA4 . C . . N 0 . . . 1 yes yes . . . . . . . . . . . . . 10 . 25300 3UQ CA5 CA5 CA5 CA5 . C . . N 0 . . . 1 yes yes . . . . . . . . . . . . . 11 . 25300 3UQ CA6 CA6 CA6 CA6 . C . . N 0 . . . 1 yes yes . . . . . . . . . . . . . 12 . 25300 3UQ CA7 CA7 CA7 CA7 . C . . N 0 . . . 1 yes yes . . . . . . . . . . . . . 13 . 25300 3UQ CA8 CA8 CA8 CA8 . C . . N 0 . . . 1 yes yes . . . . . . . . . . . . . 14 . 25300 3UQ CA9 CA9 CA9 CA9 . C . . N 0 . . . 1 yes yes . . . . . . . . . . . . . 15 . 25300 3UQ CA0 CA0 CA0 CA0 . C . . N 0 . . . 1 yes yes . . . . . . . . . . . . . 16 . 25300 3UQ HC1 HC1 HC1 HC1 . H . . N 0 . . . 1 no no . . . . 7.482 . 1.380 . 4.908 . . . . 17 . 25300 3UQ HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 no no . . . . 9.194 . 3.454 . 5.136 . . . . 18 . 25300 3UQ HC3 HC3 HC3 HC3 . H . . N 0 . . . 1 no no . . . . 8.151 . 5.549 . 3.792 . . . . 19 . 25300 3UQ HC4 HC4 HC4 HC4 . H . . N 0 . . . 1 no no . . . . 5.385 . 2.197 . 3.425 . . . . 20 . 25300 3UQ HC5 HC5 HC5 HC5 . H . . N 0 . . . 1 no no . . . . 5.794 . 4.770 . 2.735 . . . . 21 . 25300 3UQ HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no yes . . . . . . . . . . . . . 22 . 25300 3UQ HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no yes . . . . . . . . . . . . . 23 . 25300 3UQ HA3 HA3 HA3 HA3 . H . . N 0 . . . 1 no yes . . . . . . . . . . . . . 24 . 25300 3UQ HA4 HA4 HA4 HA4 . H . . N 0 . . . 1 no yes . . . . . . . . . . . . . 25 . 25300 3UQ HA7 HA7 HA7 HA7 . H . . N 0 . . . 1 no yes . . . . . . . . . . . . . 26 . 25300 3UQ HA8 HA8 HA8 HA8 . H . . N 0 . . . 1 no yes . . . . . . . . . . . . . 27 . 25300 3UQ HA9 HA9 HA9 HA9 . H . . N 0 . . . 1 no yes . . . . . . . . . . . . . 28 . 25300 3UQ HA0 HA0 HA0 HA0 . H . . N 0 . . . 1 no yes . . . . . . . . . . . . . 29 . 25300 3UQ stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB CC1 CC2 yes N 1 . 25300 3UQ 2 . SING CC2 CC3 yes N 2 . 25300 3UQ 3 . DOUB CC3 CC5 yes N 3 . 25300 3UQ 4 . SING CC5 CC4 yes N 4 . 25300 3UQ 5 . SING CC4 CC1 yes N 5 . 25300 3UQ 6 . SING HC3 CC3 no N 6 . 25300 3UQ 7 . SING CC1 HC1 no N 7 . 25300 3UQ 8 . SING CC2 HC2 no N 8 . 25300 3UQ 9 . SING HC4 CC4 no N 9 . 25300 3UQ 10 . SING HC5 CC5 no N 10 . 25300 3UQ 11 . DOUB CA1 CA2 yes N 11 . 25300 3UQ 12 . SING CA2 CA3 yes N 12 . 25300 3UQ 13 . DOUB CA3 CA4 yes N 13 . 25300 3UQ 14 . SING CA4 CA5 yes N 14 . 25300 3UQ 15 . DOUB CA5 CA6 yes N 15 . 25300 3UQ 16 . SING CA6 CA1 yes N 16 . 25300 3UQ 17 . SING CA6 CA7 yes N 17 . 25300 3UQ 18 . DOUB CA7 CA8 yes N 18 . 25300 3UQ 19 . SING CA8 CA9 yes N 19 . 25300 3UQ 20 . DOUB CA9 CA0 yes N 20 . 25300 3UQ 21 . SING CA0 CA5 yes N 21 . 25300 3UQ 22 . SING CA1 HA1 no N 22 . 25300 3UQ 23 . SING CA2 HA2 no N 23 . 25300 3UQ 24 . SING CA3 HA3 no N 24 . 25300 3UQ 25 . SING CA4 HA4 no N 25 . 25300 3UQ 26 . SING CA7 HA7 no N 26 . 25300 3UQ 27 . SING CA8 HA8 no N 27 . 25300 3UQ 28 . SING CA9 HA9 no N 28 . 25300 3UQ 29 . SING CA0 HA0 no N 29 . 25300 3UQ 30 . SING CC1 RU no N 30 . 25300 3UQ 31 . SING CC2 RU no N 31 . 25300 3UQ 32 . SING CC3 RU no N 32 . 25300 3UQ 33 . SING CC4 RU no N 33 . 25300 3UQ 34 . SING CC5 RU no N 34 . 25300 3UQ 35 . SING CA1 RU no N 35 . 25300 3UQ 36 . SING CA2 RU no N 36 . 25300 3UQ 37 . SING CA3 RU no N 37 . 25300 3UQ 38 . SING CA4 RU no N 38 . 25300 3UQ 39 . SING CA5 RU no N 39 . 25300 3UQ 40 . SING CA6 RU no N 40 . 25300 3UQ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25300 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system CD3OH _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 entity 'natural abundance' . . 1 $entity . . 6 . . mM 1 . . . 25300 1 2 CD3OH 'natural abundance' . . . . . . 100 . . % 1 . . . 25300 1 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 25300 _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 7 0.3 pH 25300 1 pressure 1 . atm 25300 1 temperature 298 1 K 25300 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS_SOLVE _Software.Sf_category software _Software.Sf_framecode CNS_SOLVE _Software.Entry_ID 25300 _Software.ID 1 _Software.Name CNS_SOLVE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25300 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25300 1 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 25300 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25300 _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 . . . 25300 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 25300 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25300 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25300 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25300 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25300 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 25300 _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 methanol 'methyl carbon' . . . . ppm 49.00 internal direct 1 . . . . . . . . . 25300 1 H 1 methanol 'methyl protons' . . . . ppm 3.31 internal direct 1 . . . . . . . . . 25300 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 25300 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 25300 1 2 '2D DQF-COSY' . . . 25300 1 3 '2D 1H-1H NOESY' . . . 25300 1 4 '2D 1H-13C HSQC' . . . 25300 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 GLY HA2 H 1 3.893 . . . . . . A 1 GLY HA2 . 25300 1 2 . 1 1 1 1 GLY HA3 H 1 4.306 . . . . . . A 1 GLY HA3 . 25300 1 3 . 1 1 1 1 GLY CA C 13 40.53 . . 1 . . . A 1 GLY CA . 25300 1 4 . 1 1 2 2 ILE H H 1 9.067 . . 1 . . . A 2 ILE H . 25300 1 5 . 1 1 2 2 ILE HA H 1 4.042 . . 1 . . . A 2 ILE HA . 25300 1 6 . 1 1 2 2 ILE HB H 1 1.893 . . 1 . . . A 2 ILE HB . 25300 1 7 . 1 1 2 2 ILE HG12 H 1 1.371 . . . . . . A 2 ILE HG12 . 25300 1 8 . 1 1 2 2 ILE HG13 H 1 1.604 . . . . . . A 2 ILE HG13 . 25300 1 9 . 1 1 2 2 ILE HG21 H 1 0.995 . . 1 . . . A 2 ILE HG21 . 25300 1 10 . 1 1 2 2 ILE HG22 H 1 0.995 . . 1 . . . A 2 ILE HG22 . 25300 1 11 . 1 1 2 2 ILE HG23 H 1 0.995 . . 1 . . . A 2 ILE HG23 . 25300 1 12 . 1 1 2 2 ILE HD11 H 1 1.024 . . 1 . . . A 2 ILE HD11 . 25300 1 13 . 1 1 2 2 ILE HD12 H 1 1.024 . . 1 . . . A 2 ILE HD12 . 25300 1 14 . 1 1 2 2 ILE HD13 H 1 1.024 . . 1 . . . A 2 ILE HD13 . 25300 1 15 . 1 1 2 2 ILE CA C 13 60.43 . . 1 . . . A 2 ILE CA . 25300 1 16 . 1 1 2 2 ILE CB C 13 36.14 . . 1 . . . A 2 ILE CB . 25300 1 17 . 1 1 3 3 GLY H H 1 8.961 . . 1 . . . A 3 GLY H . 25300 1 18 . 1 1 3 3 GLY HA2 H 1 3.768 . . . . . . A 3 GLY HA2 . 25300 1 19 . 1 1 3 3 GLY HA3 H 1 3.866 . . . . . . A 3 GLY HA3 . 25300 1 20 . 1 1 4 4 ALA H H 1 7.928 . . 1 . . . A 4 ALA H . 25300 1 21 . 1 1 4 4 ALA HA H 1 4.080 . . 1 . . . A 4 ALA HA . 25300 1 22 . 1 1 4 4 ALA HB1 H 1 1.546 . . 1 . . . A 4 ALA HB1 . 25300 1 23 . 1 1 4 4 ALA HB2 H 1 1.546 . . 1 . . . A 4 ALA HB2 . 25300 1 24 . 1 1 4 4 ALA HB3 H 1 1.546 . . 1 . . . A 4 ALA HB3 . 25300 1 25 . 1 1 4 4 ALA CA C 13 52.65 . . 1 . . . A 4 ALA CA . 25300 1 26 . 1 1 5 5 VAL H H 1 7.493 . . 1 . . . A 5 VAL H . 25300 1 27 . 1 1 5 5 VAL HA H 1 3.579 . . 1 . . . A 5 VAL HA . 25300 1 28 . 1 1 5 5 VAL HB H 1 2.317 . . 1 . . . A 5 VAL HB . 25300 1 29 . 1 1 5 5 VAL HG11 H 1 1.101 . . . . . . A 5 VAL HG11 . 25300 1 30 . 1 1 5 5 VAL HG12 H 1 1.101 . . . . . . A 5 VAL HG12 . 25300 1 31 . 1 1 5 5 VAL HG13 H 1 1.101 . . . . . . A 5 VAL HG13 . 25300 1 32 . 1 1 5 5 VAL HG21 H 1 0.983 . . . . . . A 5 VAL HG21 . 25300 1 33 . 1 1 5 5 VAL HG22 H 1 0.983 . . . . . . A 5 VAL HG22 . 25300 1 34 . 1 1 5 5 VAL HG23 H 1 0.983 . . . . . . A 5 VAL HG23 . 25300 1 35 . 1 1 5 5 VAL CA C 13 63.91 . . 1 . . . A 5 VAL CA . 25300 1 36 . 1 1 6 6 LEU H H 1 8.26 . . 1 . . . A 6 LEU H . 25300 1 37 . 1 1 6 6 LEU HA H 1 4.09 . . 1 . . . A 6 LEU HA . 25300 1 38 . 1 1 7 7 LYS H H 1 8.26 . . 1 . . . A 7 LYS H . 25300 1 39 . 1 1 7 7 LYS HA H 1 4.09 . . 1 . . . A 7 LYS HA . 25300 1 40 . 1 1 8 8 VAL H H 1 8.153 . . 1 . . . A 8 VAL H . 25300 1 41 . 1 1 8 8 VAL HA H 1 3.699 . . 1 . . . A 8 VAL HA . 25300 1 42 . 1 1 8 8 VAL HB H 1 2.352 . . 1 . . . A 8 VAL HB . 25300 1 43 . 1 1 8 8 VAL HG11 H 1 1.151 . . . . . . A 8 VAL HG11 . 25300 1 44 . 1 1 8 8 VAL HG12 H 1 1.151 . . . . . . A 8 VAL HG12 . 25300 1 45 . 1 1 8 8 VAL HG13 H 1 1.151 . . . . . . A 8 VAL HG13 . 25300 1 46 . 1 1 8 8 VAL HG21 H 1 1.010 . . . . . . A 8 VAL HG21 . 25300 1 47 . 1 1 8 8 VAL HG22 H 1 1.010 . . . . . . A 8 VAL HG22 . 25300 1 48 . 1 1 8 8 VAL HG23 H 1 1.010 . . . . . . A 8 VAL HG23 . 25300 1 49 . 1 1 8 8 VAL CA C 13 64.40 . . 1 . . . A 8 VAL CA . 25300 1 50 . 1 1 9 9 LEU H H 1 8.324 . . 1 . . . A 9 LEU H . 25300 1 51 . 1 1 9 9 LEU HA H 1 4.157 . . 1 . . . A 9 LEU HA . 25300 1 52 . 1 1 9 9 LEU HB2 H 1 2.019 . . . . . . A 9 LEU HB2 . 25300 1 53 . 1 1 9 9 LEU HB3 H 1 2.019 . . . . . . A 9 LEU HB3 . 25300 1 54 . 1 1 9 9 LEU HG H 1 1.988 . . 1 . . . A 9 LEU HG . 25300 1 55 . 1 1 9 9 LEU HD11 H 1 0.916 . . . . . . A 9 LEU HD11 . 25300 1 56 . 1 1 9 9 LEU HD12 H 1 0.916 . . . . . . A 9 LEU HD12 . 25300 1 57 . 1 1 9 9 LEU HD13 H 1 0.916 . . . . . . A 9 LEU HD13 . 25300 1 58 . 1 1 9 9 LEU HD21 H 1 0.916 . . . . . . A 9 LEU HD21 . 25300 1 59 . 1 1 9 9 LEU HD22 H 1 0.916 . . . . . . A 9 LEU HD22 . 25300 1 60 . 1 1 9 9 LEU HD23 H 1 0.916 . . . . . . A 9 LEU HD23 . 25300 1 61 . 1 1 10 10 THR H H 1 8.132 . . 1 . . . A 10 THR H . 25300 1 62 . 1 1 10 10 THR HA H 1 4.150 . . 1 . . . A 10 THR HA . 25300 1 63 . 1 1 10 10 THR HB H 1 4.337 . . 1 . . . A 10 THR HB . 25300 1 64 . 1 1 10 10 THR CA C 13 62.65 . . 1 . . . A 10 THR CA . 25300 1 65 . 1 1 10 10 THR HG21 H 1 1.323 . . 1 . . . A 10 THR HG21 . 25300 1 66 . 1 1 10 10 THR HG22 H 1 1.323 . . 1 . . . A 10 THR HG22 . 25300 1 67 . 1 1 10 10 THR HG23 H 1 1.323 . . 1 . . . A 10 THR HG23 . 25300 1 68 . 1 1 10 10 THR CB C 13 66.90 . . 1 . . . A 10 THR CB . 25300 1 69 . 1 1 11 11 THR HG21 H 1 1.323 . . 1 . . . A 11 THR HG21 . 25300 1 70 . 1 1 11 11 THR HG22 H 1 1.323 . . 1 . . . A 11 THR HG22 . 25300 1 71 . 1 1 11 11 THR HG23 H 1 1.323 . . 1 . . . A 11 THR HG23 . 25300 1 72 . 1 1 11 11 THR H H 1 7.869 . . 1 . . . A 11 THR H . 25300 1 73 . 1 1 11 11 THR HA H 1 4.313 . . 1 . . . A 11 THR HA . 25300 1 74 . 1 1 11 11 THR HB H 1 4.313 . . 1 . . . A 11 THR HB . 25300 1 75 . 1 1 11 11 THR CA C 13 61.73 . . 1 . . . A 11 THR CA . 25300 1 76 . 1 1 11 11 THR CB C 13 67.41 . . 1 . . . A 11 THR CB . 25300 1 77 . 1 1 12 12 GLY H H 1 8.188 . . 1 . . . A 12 GLY H . 25300 1 78 . 1 1 12 12 GLY HA2 H 1 4.120 . . . . . . A 12 GLY HA2 . 25300 1 79 . 1 1 12 12 GLY HA3 H 1 3.958 . . . . . . A 12 GLY HA3 . 25300 1 80 . 1 1 12 12 GLY CA C 13 43.24 . . 1 . . . A 12 GLY CA . 25300 1 81 . 1 1 13 13 LEU H H 1 8.321 . . 1 . . . A 13 LEU H . 25300 1 82 . 1 1 13 13 LEU HA H 1 4.388 . . 1 . . . A 13 LEU HA . 25300 1 83 . 1 1 13 13 LEU HB2 H 1 1.989 . . . . . . A 13 LEU HB2 . 25300 1 84 . 1 1 13 13 LEU HB3 H 1 1.921 . . . . . . A 13 LEU HB3 . 25300 1 85 . 1 1 13 13 LEU HG H 1 1.815 . . 1 . . . A 13 LEU HG . 25300 1 86 . 1 1 13 13 LEU HD11 H 1 1.060 . . . . . . A 13 LEU HD11 . 25300 1 87 . 1 1 13 13 LEU HD12 H 1 1.060 . . . . . . A 13 LEU HD12 . 25300 1 88 . 1 1 13 13 LEU HD13 H 1 1.060 . . . . . . A 13 LEU HD13 . 25300 1 89 . 1 1 13 13 LEU HD21 H 1 0.994 . . . . . . A 13 LEU HD21 . 25300 1 90 . 1 1 13 13 LEU HD22 H 1 0.994 . . . . . . A 13 LEU HD22 . 25300 1 91 . 1 1 13 13 LEU HD23 H 1 0.994 . . . . . . A 13 LEU HD23 . 25300 1 92 . 1 1 13 13 LEU CA C 13 56.76 . . 1 . . . A 13 LEU CA . 25300 1 93 . 1 1 14 14 PRO HA H 1 4.240 . . 1 . . . A 14 PRO HA . 25300 1 94 . 1 1 14 14 PRO HB2 H 1 2.357 . . . . . . A 14 PRO HB2 . 25300 1 95 . 1 1 14 14 PRO HB3 H 1 1.962 . . . . . . A 14 PRO HB3 . 25300 1 96 . 1 1 14 14 PRO HG2 H 1 2.248 . . . . . . A 14 PRO HG2 . 25300 1 97 . 1 1 14 14 PRO HG3 H 1 1.962 . . . . . . A 14 PRO HG3 . 25300 1 98 . 1 1 14 14 PRO HD2 H 1 3.796 . . . . . . A 14 PRO HD2 . 25300 1 99 . 1 1 14 14 PRO HD3 H 1 3.796 . . . . . . A 14 PRO HD3 . 25300 1 100 . 1 1 14 14 PRO CA C 13 64.11 . . 1 . . . A 14 PRO CA . 25300 1 101 . 1 1 14 14 PRO CD C 13 47.31 . . 1 . . . A 14 PRO CD . 25300 1 102 . 1 1 15 15 ALA H H 1 7.554 . . 1 . . . A 15 ALA H . 25300 1 103 . 1 1 15 15 ALA HA H 1 4.189 . . 1 . . . A 15 ALA HA . 25300 1 104 . 1 1 15 15 ALA HB1 H 1 1.579 . . 1 . . . A 15 ALA HB1 . 25300 1 105 . 1 1 15 15 ALA HB2 H 1 1.579 . . 1 . . . A 15 ALA HB2 . 25300 1 106 . 1 1 15 15 ALA HB3 H 1 1.579 . . 1 . . . A 15 ALA HB3 . 25300 1 107 . 1 1 16 16 LEU H H 1 8.166 . . 1 . . . A 16 LEU H . 25300 1 108 . 1 1 16 16 LEU HA H 1 4.235 . . 1 . . . A 16 LEU HA . 25300 1 109 . 1 1 16 16 LEU HB2 H 1 2.085 . . . . . . A 16 LEU HB2 . 25300 1 110 . 1 1 16 16 LEU HB3 H 1 1.780 . . . . . . A 16 LEU HB3 . 25300 1 111 . 1 1 16 16 LEU HG H 1 1.780 . . 1 . . . A 16 LEU HG . 25300 1 112 . 1 1 16 16 LEU HD11 H 1 0.961 . . . . . . A 16 LEU HD11 . 25300 1 113 . 1 1 16 16 LEU HD12 H 1 0.961 . . . . . . A 16 LEU HD12 . 25300 1 114 . 1 1 16 16 LEU HD13 H 1 0.961 . . . . . . A 16 LEU HD13 . 25300 1 115 . 1 1 16 16 LEU HD21 H 1 0.961 . . . . . . A 16 LEU HD21 . 25300 1 116 . 1 1 16 16 LEU HD22 H 1 0.961 . . . . . . A 16 LEU HD22 . 25300 1 117 . 1 1 16 16 LEU HD23 H 1 0.961 . . . . . . A 16 LEU HD23 . 25300 1 118 . 1 1 16 16 LEU CA C 13 55.95 . . 1 . . . A 16 LEU CA . 25300 1 119 . 1 1 17 17 ILE H H 1 8.611 . . 1 . . . A 17 ILE H . 25300 1 120 . 1 1 17 17 ILE HA H 1 3.728 . . 1 . . . A 17 ILE HA . 25300 1 121 . 1 1 17 17 ILE HB H 1 2.078 . . 1 . . . A 17 ILE HB . 25300 1 122 . 1 1 17 17 ILE HG12 H 1 1.783 . . . . . . A 17 ILE HG12 . 25300 1 123 . 1 1 17 17 ILE HG13 H 1 1.307 . . . . . . A 17 ILE HG13 . 25300 1 124 . 1 1 17 17 ILE HG21 H 1 0.897 . . 1 . . . A 17 ILE HG21 . 25300 1 125 . 1 1 17 17 ILE HG22 H 1 0.897 . . 1 . . . A 17 ILE HG22 . 25300 1 126 . 1 1 17 17 ILE HG23 H 1 0.897 . . 1 . . . A 17 ILE HG23 . 25300 1 127 . 1 1 17 17 ILE HD11 H 1 0.979 . . 1 . . . A 17 ILE HD11 . 25300 1 128 . 1 1 17 17 ILE HD12 H 1 0.979 . . 1 . . . A 17 ILE HD12 . 25300 1 129 . 1 1 17 17 ILE HD13 H 1 0.979 . . 1 . . . A 17 ILE HD13 . 25300 1 130 . 1 1 17 17 ILE CA C 13 62.46 . . 1 . . . A 17 ILE CA . 25300 1 131 . 1 1 18 18 SER H H 1 8.395 . . 1 . . . A 18 SER H . 25300 1 132 . 1 1 18 18 SER HA H 1 4.123 . . 1 . . . A 18 SER HA . 25300 1 133 . 1 1 18 18 SER HB2 H 1 4.053 . . . . . . A 18 SER HB2 . 25300 1 134 . 1 1 18 18 SER HB3 H 1 4.053 . . . . . . A 18 SER HB3 . 25300 1 135 . 1 1 18 18 SER CA C 13 54.95 . . 1 . . . A 18 SER CA . 25300 1 136 . 1 1 18 18 SER CB C 13 55.83 . . 1 . . . A 18 SER CB . 25300 1 137 . 1 1 19 19 TRP H H 1 8.436 . . 1 . . . A 19 TRP H . 25300 1 138 . 1 1 19 19 TRP HA H 1 4.148 . . 1 . . . A 19 TRP HA . 25300 1 139 . 1 1 19 19 TRP HB2 H 1 3.581 . . . . . . A 19 TRP HB2 . 25300 1 140 . 1 1 19 19 TRP HB3 H 1 3.446 . . . . . . A 19 TRP HB3 . 25300 1 141 . 1 1 19 19 TRP HD1 H 1 7.628 . . 1 . . . A 19 TRP HD1 . 25300 1 142 . 1 1 19 19 TRP HE1 H 1 8.593 . . 1 . . . A 19 TRP HE1 . 25300 1 143 . 1 1 19 19 TRP HE3 H 1 7.044 . . 1 . . . A 19 TRP HE3 . 25300 1 144 . 1 1 19 19 TRP HZ2 H 1 6.845 . . 1 . . . A 19 TRP HZ2 . 25300 1 145 . 1 1 19 19 TRP HZ3 H 1 5.959 . . 1 . . . A 19 TRP HZ3 . 25300 1 146 . 1 1 19 19 TRP HH2 H 1 5.865 . . 1 . . . A 19 TRP HH2 . 25300 1 147 . 1 1 19 19 TRP CA C 13 58.82 . . 1 . . . A 19 TRP CA . 25300 1 148 . 1 1 20 20 ILE H H 1 8.564 . . 1 . . . A 20 ILE H . 25300 1 149 . 1 1 20 20 ILE HA H 1 3.540 . . 1 . . . A 20 ILE HA . 25300 1 150 . 1 1 20 20 ILE HB H 1 2.112 . . 1 . . . A 20 ILE HB . 25300 1 151 . 1 1 20 20 ILE HG12 H 1 2.141 . . . . . . A 20 ILE HG12 . 25300 1 152 . 1 1 20 20 ILE HG13 H 1 1.209 . . . . . . A 20 ILE HG13 . 25300 1 153 . 1 1 20 20 ILE HG21 H 1 0.964 . . 1 . . . A 20 ILE HG21 . 25300 1 154 . 1 1 20 20 ILE HG22 H 1 0.964 . . 1 . . . A 20 ILE HG22 . 25300 1 155 . 1 1 20 20 ILE HG23 H 1 0.964 . . 1 . . . A 20 ILE HG23 . 25300 1 156 . 1 1 20 20 ILE CA C 13 63.30 . . 1 . . . A 20 ILE CA . 25300 1 157 . 1 1 21 21 LYS H H 1 8.594 . . 1 . . . A 21 LYS H . 25300 1 158 . 1 1 21 21 LYS HA H 1 3.890 . . 1 . . . A 21 LYS HA . 25300 1 159 . 1 1 21 21 LYS HB2 H 1 1.929 . . . . . . A 21 LYS HB2 . 25300 1 160 . 1 1 21 21 LYS HB3 H 1 1.995 . . . . . . A 21 LYS HB3 . 25300 1 161 . 1 1 21 21 LYS HG2 H 1 1.434 . . . . . . A 21 LYS HG2 . 25300 1 162 . 1 1 21 21 LYS HG3 H 1 1.434 . . . . . . A 21 LYS HG3 . 25300 1 163 . 1 1 21 21 LYS HD2 H 1 1.671 . . . . . . A 21 LYS HD2 . 25300 1 164 . 1 1 21 21 LYS HD3 H 1 1.671 . . . . . . A 21 LYS HD3 . 25300 1 165 . 1 1 21 21 LYS HE2 H 1 2.891 . . . . . . A 21 LYS HE2 . 25300 1 166 . 1 1 21 21 LYS HE3 H 1 2.891 . . . . . . A 21 LYS HE3 . 25300 1 167 . 1 1 21 21 LYS CA C 13 57.90 . . 1 . . . A 21 LYS CA . 25300 1 168 . 1 1 22 22 ARG H H 1 8.26 . . 1 . . . A 22 ARG H . 25300 1 169 . 1 1 22 22 ARG HA H 1 4.091 . . 1 . . . A 22 ARG HA . 25300 1 170 . 1 1 22 22 ARG HB2 H 1 1.977 . . . . . . A 22 ARG HB2 . 25300 1 171 . 1 1 22 22 ARG HB3 H 1 1.977 . . . . . . A 22 ARG HB3 . 25300 1 172 . 1 1 22 22 ARG HD2 H 1 3.188 . . . . . . A 22 ARG HD2 . 25300 1 173 . 1 1 22 22 ARG HD3 H 1 3.188 . . . . . . A 22 ARG HD3 . 25300 1 174 . 1 1 22 22 ARG HE H 1 7.364 . . 1 . . . A 22 ARG HE . 25300 1 175 . 1 1 23 23 LYS H H 1 8.325 . . 1 . . . A 23 LYS H . 25300 1 176 . 1 1 23 23 LYS HA H 1 4.15 . . 1 . . . A 23 LYS HA . 25300 1 177 . 1 1 24 24 ARG H H 1 8.222 . . 1 . . . A 24 ARG H . 25300 1 178 . 1 1 24 24 ARG HA H 1 4.094 . . 1 . . . A 24 ARG HA . 25300 1 179 . 1 1 24 24 ARG HB2 H 1 1.984 . . . . . . A 24 ARG HB2 . 25300 1 180 . 1 1 24 24 ARG HB3 H 1 1.984 . . . . . . A 24 ARG HB3 . 25300 1 181 . 1 1 24 24 ARG HD2 H 1 3.139 . . . . . . A 24 ARG HD2 . 25300 1 182 . 1 1 24 24 ARG HD3 H 1 3.139 . . . . . . A 24 ARG HD3 . 25300 1 183 . 1 1 24 24 ARG HE H 1 7.536 . . 1 . . . A 24 ARG HE . 25300 1 184 . 1 1 25 25 GLN H H 1 7.986 . . 1 . . . A 25 GLN H . 25300 1 185 . 1 1 25 25 GLN HA H 1 4.120 . . 1 . . . A 25 GLN HA . 25300 1 186 . 1 1 25 25 GLN HB2 H 1 2.332 . . . . . . A 25 GLN HB2 . 25300 1 187 . 1 1 25 25 GLN HB3 H 1 2.301 . . . . . . A 25 GLN HB3 . 25300 1 188 . 1 1 25 25 GLN HG2 H 1 2.611 . . . . . . A 25 GLN HG2 . 25300 1 189 . 1 1 25 25 GLN HG3 H 1 2.168 . . . . . . A 25 GLN HG3 . 25300 1 190 . 1 1 26 26 GLN H H 1 7.777 . . 1 . . . A 26 GLN H . 25300 1 191 . 1 1 26 26 GLN HA H 1 4.199 . . 1 . . . A 26 GLN HA . 25300 1 192 . 1 1 26 26 GLN HB2 H 1 2.178 . . . . . . A 26 GLN HB2 . 25300 1 193 . 1 1 26 26 GLN HB3 H 1 2.178 . . . . . . A 26 GLN HB3 . 25300 1 194 . 1 1 26 26 GLN HG2 H 1 2.564 . . . . . . A 26 GLN HG2 . 25300 1 195 . 1 1 26 26 GLN HG3 H 1 2.551 . . . . . . A 26 GLN HG3 . 25300 1 196 . 1 1 26 26 GLN CA C 13 53.77 . . 1 . . . A 26 GLN CA . 25300 1 stop_ save_