data_34959 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34959 _Entry.Title ; Lys9DabMC6*a 1-Delta ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-09-13 _Entry.Accession_date 2024-09-13 _Entry.Last_release_date 2024-10-30 _Entry.Original_release_date 2024-10-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 O. Maglio O. . . . 34959 2 A. Lombardi A. . . . 34959 3 M. Chino M. . . . 34959 4 F. Pirro F. . . . 34959 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ALPHA-HELIX . 34959 'DE NOVO PROTEIN' . 34959 DESIGN . 34959 'MINIATURIZED METALLOPROTEINS' . 34959 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34959 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 167 34959 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 . . 2026-01-18 . original BMRB . 34959 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9GSA 'BMRB Entry Tracking System' 34959 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34959 _Citation.ID 1 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33399143 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Histidine orientation in artificial peroxidase regioisomers as determined by paramagnetic NMR shifts ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Comm.' _Citation.Journal_name_full . _Citation.Journal_volume 57 _Citation.Journal_issue . _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 990 _Citation.Page_last 993 _Citation.Year 2021 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 O. Maglio O. . . . 34959 1 2 M. Chino M. . . . 34959 1 3 C. Vicari C. . . . 34959 1 4 V. Pavone V. . . . 34959 1 5 R. Louro R. O. . . 34959 1 6 A. Lombardi A. . . . 34959 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 34959 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 14639648 _Citation.DOI 10.1002/chem.200304831 _Citation.Full_citation . _Citation.Title ; Design of a new mimochrome with unique topology. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 0947-6539 _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 5643 _Citation.Page_last 5654 _Citation.Year 2003 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Lombardi A. . . . 34959 2 2 F. Nastri F. . . . 34959 2 3 D. Marasco D. . . . 34959 2 4 O. Maglio O. . . . 34959 2 5 G. 'De Sanctis' G. . . . 34959 2 6 F. Sinibaldi F. . . . 34959 2 7 R. Santucci R. . . . 34959 2 8 M. Coletta M. . . . 34959 2 9 V. Pavone V. . . . 34959 2 stop_ save_ save_citation_3 _Citation.Sf_category citations _Citation.Sf_framecode citation_3 _Citation.Entry_ID 34959 _Citation.ID 3 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Synthetic heme-peroxidases: new insights into MC6*a structure ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 O. Maglio O. . . . 34959 3 2 A. Lombardi A. . . . 34959 3 3 M. Chino M. . . . 34959 3 4 F. Pirro F. . . . 34959 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34959 _Assembly.ID 1 _Assembly.Name 'ACE-ASP-GLU-AIB-GLN-LEU-SER-AIB-GLN-DAB-ARG-NH2, ACE-ASP-LEU-GLN-GLN-LEU-HIS-SER-GLN-LYS-ARG-LYS-ILE-THR-LEU-NH2' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 unit_1 1 $entity_1 A A yes . . . . . . 34959 1 2 unit_2 2 $entity_2 B B yes . . . . . . 34959 1 3 unit_3 3 $entity_OH C A no . . . . . . 34959 1 4 unit_4 4 $entity_DEU D B no . . . . . . 34959 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34959 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; XDEXQLSXQXRX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1170.278 _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 0 ACE . 34959 1 2 1 ASP . 34959 1 3 2 GLU . 34959 1 4 3 AIB . 34959 1 5 4 GLN . 34959 1 6 5 LEU . 34959 1 7 6 SER . 34959 1 8 7 AIB . 34959 1 9 8 GLN . 34959 1 10 9 DAB . 34959 1 11 10 ARG . 34959 1 12 11 NH2 . 34959 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ACE 1 1 34959 1 . ASP 2 2 34959 1 . GLU 3 3 34959 1 . AIB 4 4 34959 1 . GLN 5 5 34959 1 . LEU 6 6 34959 1 . SER 7 7 34959 1 . AIB 8 8 34959 1 . GLN 9 9 34959 1 . DAB 10 10 34959 1 . ARG 11 11 34959 1 . NH2 12 12 34959 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34959 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XDLQQLHSQKRKITLX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1736.048 _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 0 ACE . 34959 2 2 1 ASP . 34959 2 3 2 LEU . 34959 2 4 3 GLN . 34959 2 5 4 GLN . 34959 2 6 5 LEU . 34959 2 7 6 HIS . 34959 2 8 7 SER . 34959 2 9 8 GLN . 34959 2 10 9 LYS . 34959 2 11 10 ARG . 34959 2 12 11 LYS . 34959 2 13 12 ILE . 34959 2 14 13 THR . 34959 2 15 14 LEU . 34959 2 16 15 NH2 . 34959 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ACE 1 1 34959 2 . ASP 2 2 34959 2 . LEU 3 3 34959 2 . GLN 4 4 34959 2 . GLN 5 5 34959 2 . LEU 6 6 34959 2 . HIS 7 7 34959 2 . SER 8 8 34959 2 . GLN 9 9 34959 2 . LYS 10 10 34959 2 . ARG 11 11 34959 2 . LYS 12 12 34959 2 . ILE 13 13 34959 2 . THR 14 14 34959 2 . LEU 15 15 34959 2 . NH2 16 16 34959 2 stop_ save_ save_entity_OH _Entity.Sf_category entity _Entity.Sf_framecode entity_OH _Entity.Entry_ID 34959 _Entity.ID 3 _Entity.BMRB_code OH _Entity.Name entity_OH _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 OH _Entity.Nonpolymer_comp_label $chem_comp_OH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17.007 _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 'HYDROXIDE ION' BMRB 34959 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'HYDROXIDE ION' BMRB 34959 3 OH 'Three letter code' 34959 3 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 OH $chem_comp_OH 34959 3 stop_ save_ save_entity_DEU _Entity.Sf_category entity _Entity.Sf_framecode entity_DEU _Entity.Entry_ID 34959 _Entity.ID 4 _Entity.BMRB_code DEU _Entity.Name entity_DEU _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 DEU _Entity.Nonpolymer_comp_label $chem_comp_DEU _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 567.501 _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 'CO(III)-(DEUTEROPORPHYRIN IX)' BMRB 34959 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CO(III)-(DEUTEROPORPHYRIN IX)' BMRB 34959 4 DEU 'Three letter code' 34959 4 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 DEU $chem_comp_DEU 34959 4 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 34959 _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_1 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34959 1 2 2 $entity_2 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34959 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 34959 _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_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34959 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34959 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 34959 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 34959 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 34959 ACE CC=O SMILES_CANONICAL CACTVS 3.341 34959 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34959 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 34959 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 34959 ACE O=CC SMILES ACDLabs 10.04 34959 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 34959 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34959 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 34959 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 34959 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 34959 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 34959 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 34959 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 34959 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 34959 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O N N 1 . 34959 ACE 2 . SING C CH3 N N 2 . 34959 ACE 3 . SING C H N N 3 . 34959 ACE 4 . SING CH3 H1 N N 4 . 34959 ACE 5 . SING CH3 H2 N N 5 . 34959 ACE 6 . SING CH3 H3 N N 6 . 34959 ACE stop_ save_ save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 34959 _Chem_comp.ID AIB _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOISOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AIB _Chem_comp.PDB_code AIB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code AIB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AMT _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 CC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34959 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34959 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 34959 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34959 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 34959 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 34959 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 34959 AIB 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 '2-amino-2-methyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34959 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 34959 AIB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 48.065 . 2.462 . -1.964 . -1.298 0.711 0.969 1 . 34959 AIB CA CA CA CA . C . . N 0 . . . 1 N N . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 34959 AIB C C C C . C . . N 0 . . . 1 N N . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 34959 AIB O O O O1 . O . . N 0 . . . 1 N N . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 34959 AIB OXT OXT OXT O2 . O . . N 0 . . . 1 N Y . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 34959 AIB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 N N . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 34959 AIB CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 N N . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 34959 AIB H H H 1HN . H . . N 0 . . . 1 N N . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 34959 AIB H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 34959 AIB HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 34959 AIB HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 N N . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 34959 AIB HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 N N . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 34959 AIB HB13 HB13 HB13 3HB1 . H . . N 0 . . . 0 N N . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 34959 AIB HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 N N . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 34959 AIB HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 N N . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 34959 AIB HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 N N . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 34959 AIB stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 34959 AIB 2 . SING N H N N 2 . 34959 AIB 3 . SING N H2 N N 3 . 34959 AIB 4 . SING CA C N N 4 . 34959 AIB 5 . SING CA CB1 N N 5 . 34959 AIB 6 . SING CA CB2 N N 6 . 34959 AIB 7 . DOUB C O N N 7 . 34959 AIB 8 . SING C OXT N N 8 . 34959 AIB 9 . SING OXT HO2 N N 9 . 34959 AIB 10 . SING CB1 HB11 N N 10 . 34959 AIB 11 . SING CB1 HB12 N N 11 . 34959 AIB 12 . SING CB1 HB13 N N 12 . 34959 AIB 13 . SING CB2 HB21 N N 13 . 34959 AIB 14 . SING CB2 HB22 N N 14 . 34959 AIB 15 . SING CB2 HB23 N N 15 . 34959 AIB stop_ save_ save_chem_comp_DAB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAB _Chem_comp.Entry_ID 34959 _Chem_comp.ID DAB _Chem_comp.Provenance PDB _Chem_comp.Name '2,4-DIAMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code DAB _Chem_comp.PDB_code DAB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAB _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N2 O2' _Chem_comp.Formula_weight 118.134 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1B4H _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 C(CN)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34959 DAB C(CN)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34959 DAB InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 InChI InChI 1.03 34959 DAB NCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34959 DAB NCC[CH](N)C(O)=O SMILES CACTVS 3.341 34959 DAB O=C(O)C(N)CCN SMILES ACDLabs 10.04 34959 DAB OGNSCSPNOLGXSM-VKHMYHEASA-N InChIKey InChI 1.03 34959 DAB stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 34959 DAB '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34959 DAB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 5.023 . 19.617 . 15.440 . -1.730 0.370 -0.144 1 . 34959 DAB CA CA CA CA . C . . S 0 . . . 1 N N . . . . 3.913 . 20.238 . 16.167 . -0.275 0.523 -0.275 2 . 34959 DAB C C C C . C . . N 0 . . . 1 N N . . . . 2.618 . 20.237 . 15.378 . 0.171 -0.036 -1.601 3 . 34959 DAB O O O O . O . . N 0 . . . 1 N N . . . . 2.614 . 20.486 . 14.180 . -0.437 -0.949 -2.107 4 . 34959 DAB CB CB CB CB . C . . N 0 . . . 1 N N . . . . 4.246 . 21.725 . 16.419 . 0.421 -0.231 0.857 5 . 34959 DAB CG CG CG CG . C . . N 0 . . . 1 N N . . . . 5.328 . 21.739 . 17.514 . -0.032 0.337 2.203 6 . 34959 DAB ND ND ND ND . N . . N 0 . . . 1 N N . . . . 4.895 . 21.609 . 18.856 . 0.636 -0.388 3.292 7 . 34959 DAB OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 1.527 . 19.883 . 16.072 . 1.245 0.479 -2.220 8 . 34959 DAB H H H 1HN . H . . N 0 . . . 1 N N . . . . 5.894 . 19.617 . 15.970 . -1.969 0.660 0.791 9 . 34959 DAB H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 5.151 . 20.054 . 14.527 . -1.923 -0.618 -0.200 10 . 34959 DAB HA HA HA HA . H . . N 0 . . . 1 N N . . . . 3.782 . 19.647 . 17.103 . -0.015 1.581 -0.221 11 . 34959 DAB HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 4.540 . 22.277 . 15.496 . 1.500 -0.117 0.760 12 . 34959 DAB HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 3.353 . 22.344 . 16.668 . 0.161 -1.288 0.803 13 . 34959 DAB HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 6.088 . 20.954 . 17.292 . -1.112 0.223 2.301 14 . 34959 DAB HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 5.945 . 22.661 . 17.412 . 0.227 1.394 2.257 15 . 34959 DAB HD1 HD1 HD1 1HD . H . . N 0 . . . 1 N N . . . . 5.611 . 21.618 . 19.581 . 0.309 0.018 4.155 16 . 34959 DAB HD2 HD2 HD2 2HD . H . . N 0 . . . 1 N N . . . . 4.329 . 20.765 . 18.949 . 0.288 -1.334 3.266 17 . 34959 DAB HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 0.715 . 19.882 . 15.577 . 1.531 0.120 -3.071 18 . 34959 DAB stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 34959 DAB 2 . SING N H N N 2 . 34959 DAB 3 . SING N H2 N N 3 . 34959 DAB 4 . SING CA C N N 4 . 34959 DAB 5 . SING CA CB N N 5 . 34959 DAB 6 . SING CA HA N N 6 . 34959 DAB 7 . DOUB C O N N 7 . 34959 DAB 8 . SING C OXT N N 8 . 34959 DAB 9 . SING CB CG N N 9 . 34959 DAB 10 . SING CB HB2 N N 10 . 34959 DAB 11 . SING CB HB3 N N 11 . 34959 DAB 12 . SING CG ND N N 12 . 34959 DAB 13 . SING CG HG2 N N 13 . 34959 DAB 14 . SING CG HG3 N N 14 . 34959 DAB 15 . SING ND HD1 N N 15 . 34959 DAB 16 . SING ND HD2 N N 16 . 34959 DAB 17 . SING OXT HXT N N 17 . 34959 DAB stop_ save_ save_chem_comp_DEU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DEU _Chem_comp.Entry_ID 34959 _Chem_comp.ID DEU _Chem_comp.Provenance PDB _Chem_comp.Name 'CO(III)-(DEUTEROPORPHYRIN IX)' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DEU _Chem_comp.PDB_code DEU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DEU _Chem_comp.Number_atoms_all 67 _Chem_comp.Number_atoms_nh 39 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C30H30N4O4.Co/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14H,5-8H2,1-4H3,(H4,31,32,33,34,35,36,37,38);/q;+7/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-; ; _Chem_comp.Mon_nstd_flag no _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 5 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C30 H28 Co N4 O4' _Chem_comp.Formula_weight 567.501 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 CC1=CC2=CC3=[N+]4C(=Cc5n6c(C=C7C(=CC8=[N+]7[Co+3]46[N]2C1=C8)C)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O SMILES CACTVS 3.370 34959 DEU CC1=CC2=CC3=[N@+]4C(=Cc5n6c(C=C7C(=CC8=[N@+]7[Co@@+3]46[N@@]2C1=C8)C)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O SMILES_CANONICAL CACTVS 3.370 34959 DEU Cc1cc2cc3[n+]4c(cc5c(c(c6n5[Co+3]47n2c1cc8[n+]7c(c6)C(=C8)C)C)CCC(=O)O)C(=C3C)CCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.2 34959 DEU Cc1cc2cc3[n+]4c(cc5c(c(c6n5[Co+3]47n2c1cc8[n+]7c(c6)C(=C8)C)C)CCC(=O)O)C(=C3C)CCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 34959 DEU ; InChI=1S/C30H30N4O4.Co/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14H,5-8H2,1-4H3,(H4,31,32,33,34,35,36,37,38);/q;+7/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-; ; InChI InChI 1.03 34959 DEU KHTDHHCCHPGKMR-RWRCOHKGSA-L InChIKey InChI 1.03 34959 DEU O=C(O)CCC1=C(c4[n+]3C1=Cc8c(c(c7cc2C(=CC6=[n+]2[Co+3]3(n5c(c4)C=C(C5=C6)C)n78)C)C)CCC(=O)O)C SMILES ACDLabs 12.01 34959 DEU stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID [3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]cobalt(5+) 'SYSTEMATIC NAME' ACDLabs 12.01 34959 DEU 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 CMB CMB CMB CMB . C . . N 0 . . . 1 N N . . . . 1.903 . -3.202 . 1.504 . 5.376 0.615 2.970 1 . 34959 DEU CMC CMC CMC CMC . C . . N 0 . . . 1 N N . . . . -4.277 . 1.174 . -1.045 . 2.702 1.839 -4.853 2 . 34959 DEU CMA CMA CMA CMA . C . . N 0 . . . 1 N N . . . . 0.539 . -1.039 . 8.882 . -2.367 3.641 2.675 3 . 34959 DEU CMD CMD CMD CMD . C . . N 0 . . . 1 N N . . . . -6.826 . 3.012 . 3.682 . 1.041 -4.043 -2.581 4 . 34959 DEU CAA CAA CAA CAA . C . . N 0 . . . 1 N N . . . . -2.246 . 0.524 . 9.634 . -3.981 1.749 0.658 5 . 34959 DEU CBA CBA CBA CBA . C . . N 0 . . . 1 N N . . . . -3.140 . -0.612 . 10.172 . -4.138 2.588 -0.612 6 . 34959 DEU CGA CGA CGA CGA . C . . N 0 . . . 1 N N . . . . -2.447 . -1.729 . 10.899 . -5.598 2.682 -0.974 7 . 34959 DEU O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . -1.688 . -1.530 . 11.839 . -6.428 2.135 -0.287 8 . 34959 DEU CAD CAD CAD CAD . C . . N 0 . . . 1 N N . . . . -5.744 . 3.398 . 6.598 . -1.383 -3.986 -0.542 9 . 34959 DEU CBD CBD CBD CBD . C . . N 0 . . . 1 N N . . . . -5.165 . 4.833 . 6.644 . -0.771 -4.727 0.649 10 . 34959 DEU CGD CGD CGD CGD . C . . N 0 . . . 1 N N . . . . -5.423 . 5.716 . 5.449 . -1.647 -5.896 1.018 11 . 34959 DEU O1D O1D O1D O1D . O . . N 0 . . . 1 N N . . . . -6.434 . 6.403 . 5.385 . -2.658 -6.114 0.393 12 . 34959 DEU C2A C2A C2A C2A . C . . N 0 . . . 1 N N . . . . -1.674 . 0.219 . 8.257 . -2.522 1.655 1.021 13 . 34959 DEU C3A C3A C3A C3A . C . . N 0 . . . 1 N N . . . . -0.524 . -0.498 . 7.955 . -1.834 2.457 1.909 14 . 34959 DEU C4A C4A C4A C4A . C . . N 0 . . . 1 N N . . . . -0.508 . -0.670 . 6.573 . -0.489 1.916 1.945 15 . 34959 DEU NA NA NA 'N A' . N . . N 1 . . . 1 N N . . . . -1.551 . -0.021 . 6.040 . -0.372 1.259 0.786 16 . 34959 DEU C1A C1A C1A C1A . C . . N 0 . . . 1 N N . . . . -2.247 . 0.559 . 7.027 . -1.546 0.688 0.506 17 . 34959 DEU CHB CHB CHB CHB . C . . N 0 . . . 1 N N . . . . 0.441 . -1.426 . 5.882 . 0.476 1.763 2.976 18 . 34959 DEU C1B C1B C1B C1B . C . . N 0 . . . 1 N N . . . . 0.432 . -1.675 . 4.518 . 1.714 1.146 2.763 19 . 34959 DEU C2B C2B C2B C2B . C . . N 0 . . . 1 N N . . . . 1.362 . -2.479 . 3.879 . 2.865 0.887 3.501 20 . 34959 DEU C3B C3B C3B C3B . C . . N 0 . . . 1 N N . . . . 1.076 . -2.460 . 2.533 . 3.930 0.837 2.610 21 . 34959 DEU C4B C4B C4B C4B . C . . N 0 . . . 1 N N . . . . -0.026 . -1.609 . 2.397 . 3.423 1.029 1.318 22 . 34959 DEU NB NB NB 'N B' . N . . N 0 . . . 1 N N . . . . -0.429 . -1.198 . 3.612 . 2.093 0.760 1.495 23 . 34959 DEU CHC CHC CHC CHC . C . . N 0 . . . 1 N N . . . . -0.615 . -1.226 . 1.198 . 3.811 1.600 0.108 24 . 34959 DEU C1C C1C C1C C1C . C . . N 0 . . . 1 N N . . . . -1.738 . -0.422 . 1.063 . 3.169 1.733 -1.126 25 . 34959 DEU C2C C2C C2C C2C . C . . N 0 . . . 1 N N . . . . -2.307 . -0.128 . -0.159 . 3.476 2.336 -2.433 26 . 34959 DEU C3C C3C C3C C3C . C . . N 0 . . . 1 N N . . . . -3.414 . 0.652 . 0.073 . 2.757 1.615 -3.364 27 . 34959 DEU C4C C4C C4C C4C . C . . N 0 . . . 1 N N . . . . -3.487 . 0.823 . 1.461 . 2.065 0.595 -2.600 28 . 34959 DEU NC NC NC 'N C' . N . . N 1 . . . 1 N N . . . . -2.449 . 0.180 . 2.022 . 2.012 1.107 -1.367 29 . 34959 DEU CHD CHD CHD CHD . C . . N 0 . . . 1 N N . . . . -4.475 . 1.528 . 2.153 . 1.724 -0.762 -2.842 30 . 34959 DEU C1D C1D C1D C1D . C . . N 0 . . . 1 Y N . . . . -4.539 . 1.716 . 3.538 . 1.063 -1.551 -1.892 31 . 34959 DEU C2D C2D C2D C2D . C . . N 0 . . . 1 Y N . . . . -5.541 . 2.416 . 4.220 . 0.547 -2.840 -1.818 32 . 34959 DEU C3D C3D C3D C3D . C . . N 0 . . . 1 Y N . . . . -5.114 . 2.521 . 5.533 . -0.506 -2.818 -0.911 33 . 34959 DEU C4D C4D C4D C4D . C . . N 0 . . . 1 Y N . . . . -3.998 . 1.694 . 5.655 . -0.610 -1.516 -0.402 34 . 34959 DEU ND ND ND 'N D' . N . . N 0 . . . 1 Y N . . . . -3.646 . 1.267 . 4.435 . 0.616 -0.996 -0.711 35 . 34959 DEU CHA CHA CHA CHA . C . . N 0 . . . 1 N N . . . . -3.372 . 1.366 . 6.859 . -1.594 -0.645 0.064 36 . 34959 DEU CO CO CO CO . CO . . S 3 . . . 0 N N . . . . -2.016 . 0.069 . 4.030 . 1.080 0.553 0.042 37 . 34959 DEU O2D O2D O2D O2D . O . . N 0 . . . 1 N N . . . . . . . . . . -1.305 -6.694 2.042 38 . 34959 DEU O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . . . . . . . -5.977 3.375 -2.060 39 . 34959 DEU HMB1 HMB1 HMB1 HMB1 . H . . N 0 . . . 0 N N . . . . 1.295 . -3.382 . 0.605 . 5.468 0.498 4.050 40 . 34959 DEU HMB2 HMB2 HMB2 HMB2 . H . . N 0 . . . 0 N N . . . . 2.783 . -2.599 . 1.237 . 5.740 -0.285 2.475 41 . 34959 DEU HMB3 HMB3 HMB3 HMB3 . H . . N 0 . . . 0 N N . . . . 2.231 . -4.165 . 1.923 . 5.967 1.473 2.647 42 . 34959 DEU HMC1 HMC1 HMC1 HMC1 . H . . N 0 . . . 0 N N . . . . -5.308 . 1.301 . -0.684 . 3.335 2.686 -5.117 43 . 34959 DEU HMC2 HMC2 HMC2 HMC2 . H . . N 0 . . . 0 N N . . . . -3.886 . 2.144 . -1.388 . 3.057 0.947 -5.369 44 . 34959 DEU HMC3 HMC3 HMC3 HMC3 . H . . N 0 . . . 0 N N . . . . -4.267 . 0.458 . -1.880 . 1.675 2.047 -5.152 45 . 34959 DEU HMA1 HMA1 HMA1 HMA1 . H . . N 0 . . . 0 N N . . . . 1.479 . -1.171 . 8.326 . -3.418 3.791 2.427 46 . 34959 DEU HMA2 HMA2 HMA2 HMA2 . H . . N 0 . . . 0 N N . . . . 0.698 . -0.332 . 9.709 . -2.269 3.455 3.744 47 . 34959 DEU HMA3 HMA3 HMA3 HMA3 . H . . N 0 . . . 0 N N . . . . 0.214 . -2.009 . 9.286 . -1.800 4.532 2.407 48 . 34959 DEU HMD1 HMD1 HMD1 HMD1 . H . . N 0 . . . 0 N N . . . . -7.538 . 3.156 . 4.508 . 1.812 -4.549 -2.001 49 . 34959 DEU HMD2 HMD2 HMD2 HMD2 . H . . N 0 . . . 0 N N . . . . -6.611 . 3.982 . 3.210 . 0.211 -4.726 -2.757 50 . 34959 DEU HMD3 HMD3 HMD3 HMD3 . H . . N 0 . . . 0 N N . . . . -7.262 . 2.330 . 2.937 . 1.456 -3.721 -3.536 51 . 34959 DEU HAA1 HAA1 HAA1 HAA1 . H . . N 0 . . . 0 N N . . . . -2.852 . 1.439 . 9.563 . -4.529 2.220 1.475 52 . 34959 DEU HAA2 HAA2 HAA2 HAA2 . H . . N 0 . . . 0 N N . . . . -1.401 . 0.641 . 10.328 . -4.378 0.749 0.484 53 . 34959 DEU HBA1 HBA1 HBA1 HBA1 . H . . N 0 . . . 0 N N . . . . -3.851 . -0.158 . 10.878 . -3.742 3.589 -0.437 54 . 34959 DEU HBA2 HBA2 HBA2 HBA2 . H . . N 0 . . . 0 N N . . . . -3.591 . -1.076 . 9.283 . -3.591 2.118 -1.428 55 . 34959 DEU HAD1 HAD1 HAD1 HAD1 . H . . N 0 . . . 0 N N . . . . -5.568 . 2.927 . 7.576 . -1.460 -4.665 -1.391 56 . 34959 DEU HAD2 HAD2 HAD2 HAD2 . H . . N 0 . . . 0 N N . . . . -6.813 . 3.487 . 6.354 . -2.376 -3.625 -0.274 57 . 34959 DEU HBD1 HBD1 HBD1 HBD1 . H . . N 0 . . . 0 N N . . . . -5.612 . 5.333 . 7.516 . 0.222 -5.088 0.381 58 . 34959 DEU HBD2 HBD2 HBD2 HBD2 . H . . N 0 . . . 0 N N . . . . -4.073 . 4.704 . 6.678 . -0.694 -4.048 1.498 59 . 34959 DEU HHB HHB HHB HHB . H . . N 0 . . . 1 N N . . . . 1.249 . -1.852 . 6.458 . 0.246 2.139 3.962 60 . 34959 DEU H2B H2B H2B H2B . H . . N 0 . . . 1 N N . . . . 2.166 . -3.023 . 4.352 . 2.921 0.751 4.571 61 . 34959 DEU HHC HHC HHC HHC . H . . N 0 . . . 1 N N . . . . -0.157 . -1.587 . 0.289 . 4.804 2.024 0.128 62 . 34959 DEU H2C H2C H2C H2C . H . . N 0 . . . 1 N N . . . . -1.947 . -0.453 . -1.124 . 4.131 3.173 -2.624 63 . 34959 DEU HHD HHD HHD HHD . H . . N 0 . . . 1 N N . . . . -5.264 . 1.970 . 1.563 . 1.984 -1.202 -3.793 64 . 34959 DEU HHA HHA HHA HHA . H . . N 0 . . . 1 N N . . . . -3.805 . 1.782 . 7.757 . -2.587 -1.071 0.079 65 . 34959 DEU H2D H2D H2D H2D . H . . N 0 . . . 1 N N . . . . -0.162 . 0.556 . -0.753 . -1.899 -7.431 2.241 66 . 34959 DEU H2A H2A H2A H2A . H . . N 0 . . . 1 N N . . . . 0.438 . -0.706 . 0.460 . -6.924 3.407 -2.252 67 . 34959 DEU 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 CMB C3B N N 1 . 34959 DEU 2 . SING CMB HMB1 N N 2 . 34959 DEU 3 . SING CMB HMB2 N N 3 . 34959 DEU 4 . SING CMB HMB3 N N 4 . 34959 DEU 5 . SING CMC C3C N N 5 . 34959 DEU 6 . SING CMC HMC1 N N 6 . 34959 DEU 7 . SING CMC HMC2 N N 7 . 34959 DEU 8 . SING CMC HMC3 N N 8 . 34959 DEU 9 . SING CMA C3A N N 9 . 34959 DEU 10 . SING CMA HMA1 N N 10 . 34959 DEU 11 . SING CMA HMA2 N N 11 . 34959 DEU 12 . SING CMA HMA3 N N 12 . 34959 DEU 13 . SING CMD C2D N N 13 . 34959 DEU 14 . SING CMD HMD1 N N 14 . 34959 DEU 15 . SING CMD HMD2 N N 15 . 34959 DEU 16 . SING CMD HMD3 N N 16 . 34959 DEU 17 . SING CAA CBA N N 17 . 34959 DEU 18 . SING CAA C2A N N 18 . 34959 DEU 19 . SING CAA HAA1 N N 19 . 34959 DEU 20 . SING CAA HAA2 N N 20 . 34959 DEU 21 . SING CBA CGA N N 21 . 34959 DEU 22 . SING CBA HBA1 N N 22 . 34959 DEU 23 . SING CBA HBA2 N N 23 . 34959 DEU 24 . DOUB CGA O1A N N 24 . 34959 DEU 25 . SING CGA O2A N N 25 . 34959 DEU 26 . SING CAD CBD N N 26 . 34959 DEU 27 . SING CAD C3D N N 27 . 34959 DEU 28 . SING CAD HAD1 N N 28 . 34959 DEU 29 . SING CAD HAD2 N N 29 . 34959 DEU 30 . SING CBD CGD N N 30 . 34959 DEU 31 . SING CBD HBD1 N N 31 . 34959 DEU 32 . SING CBD HBD2 N N 32 . 34959 DEU 33 . DOUB CGD O1D N N 33 . 34959 DEU 34 . SING CGD O2D N N 34 . 34959 DEU 35 . DOUB C2A C3A N N 35 . 34959 DEU 36 . SING C2A C1A N N 36 . 34959 DEU 37 . SING C3A C4A N N 37 . 34959 DEU 38 . DOUB C4A NA N N 38 . 34959 DEU 39 . SING C4A CHB N N 39 . 34959 DEU 40 . SING NA C1A N N 40 . 34959 DEU 41 . SING NA CO N N 41 . 34959 DEU 42 . DOUB C1A CHA N N 42 . 34959 DEU 43 . DOUB CHB C1B N N 43 . 34959 DEU 44 . SING CHB HHB N N 44 . 34959 DEU 45 . SING C1B C2B N N 45 . 34959 DEU 46 . SING C1B NB N N 46 . 34959 DEU 47 . DOUB C2B C3B N N 47 . 34959 DEU 48 . SING C2B H2B N N 48 . 34959 DEU 49 . SING C3B C4B N N 49 . 34959 DEU 50 . SING C4B NB N N 50 . 34959 DEU 51 . DOUB C4B CHC N N 51 . 34959 DEU 52 . SING NB CO N N 52 . 34959 DEU 53 . SING CHC C1C N N 53 . 34959 DEU 54 . SING CHC HHC N N 54 . 34959 DEU 55 . SING C1C C2C N N 55 . 34959 DEU 56 . DOUB C1C NC N N 56 . 34959 DEU 57 . DOUB C2C C3C N N 57 . 34959 DEU 58 . SING C2C H2C N N 58 . 34959 DEU 59 . SING C3C C4C N N 59 . 34959 DEU 60 . SING C4C NC N N 60 . 34959 DEU 61 . DOUB C4C CHD N N 61 . 34959 DEU 62 . SING NC CO N N 62 . 34959 DEU 63 . SING CHD C1D N N 63 . 34959 DEU 64 . SING CHD HHD N N 64 . 34959 DEU 65 . DOUB C1D C2D Y N 65 . 34959 DEU 66 . SING C1D ND Y N 66 . 34959 DEU 67 . SING C2D C3D Y N 67 . 34959 DEU 68 . DOUB C3D C4D Y N 68 . 34959 DEU 69 . SING C4D ND Y N 69 . 34959 DEU 70 . SING C4D CHA N N 70 . 34959 DEU 71 . SING ND CO N N 71 . 34959 DEU 72 . SING CHA HHA N N 72 . 34959 DEU 73 . SING O2D H2D N N 73 . 34959 DEU 74 . SING O2A H2A N N 74 . 34959 DEU stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34959 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _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 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 34959 NH2 N SMILES ACDLabs 10.04 34959 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34959 NH2 [NH2] SMILES CACTVS 3.341 34959 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34959 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34959 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34959 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 34959 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 34959 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34959 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34959 NH2 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 HN1 N N 1 . 34959 NH2 2 . SING N HN2 N N 2 . 34959 NH2 stop_ save_ save_chem_comp_OH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OH _Chem_comp.Entry_ID 34959 _Chem_comp.ID OH _Chem_comp.Provenance PDB _Chem_comp.Name 'HYDROXIDE ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code OH _Chem_comp.PDB_code OH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code OH _Chem_comp.Number_atoms_all 2 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/H2O/h1H2/p-1 _Chem_comp.Mon_nstd_flag no _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 no _Chem_comp.Formula 'H O' _Chem_comp.Formula_weight 17.007 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1MUW _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 InChI=1S/H2O/h1H2/p-1 InChI InChI 1.03 34959 OH XLYOFNOQVPJJNP-UHFFFAOYSA-M InChIKey InChI 1.03 34959 OH [OH-] SMILES ACDLabs 10.04 34959 OH [OH-] SMILES CACTVS 3.341 34959 OH [OH-] SMILES 'OpenEye OEToolkits' 1.5.0 34959 OH [OH-] SMILES_CANONICAL CACTVS 3.341 34959 OH [OH-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34959 OH 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 hydroxide 'SYSTEMATIC NAME' ACDLabs 10.04 34959 OH hydroxide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34959 OH 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 O O O O . O . . N -1 . . . 1 N N . . . . 14.860 . 37.830 . 7.076 . 0.000 0.000 -0.057 1 . 34959 OH HO HO HO HO . H . . N 0 . . . 1 N N . . . . 14.639 . 37.284 . 6.477 . 0.000 0.000 0.909 2 . 34959 OH 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 O HO N N 1 . 34959 OH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34959 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.20 mM None MC6*a 1-Delta, 60% H2O/40% TFE' _Sample.Aggregate_sample_number . _Sample.Solvent_system '60% H2O/40% TFE' _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 'MC6*a 1-Delta' 'natural abundance' . . 1 $entity_1 . . 0.20 . . mM . . . . 34959 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 34959 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 4.6 . pD 34959 1 pressure 1 . atm 34959 1 temperature 298 . K 34959 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34959 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34959 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34959 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34959 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34959 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34959 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34959 _Software.ID 3 _Software.Type . _Software.Name Amber _Software.Version 10 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34959 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34959 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34959 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'with cryo-probe' _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 34959 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 34959 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 34959 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34959 1 2 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34959 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34959 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34959 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34959 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34959 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34959 1 2 '2D DQF-COSY' . . . 34959 1 3 '2D 1H-1H TOCSY' . . . 34959 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 ACE H1 H 1 2.054 0.005 . . . . . . A 0 ACE H1 . 34959 1 2 . 1 . 1 1 1 ACE H2 H 1 2.054 0.005 . . . . . . A 0 ACE H2 . 34959 1 3 . 1 . 1 1 1 ACE H3 H 1 2.054 0.005 . . . . . . A 0 ACE H3 . 34959 1 4 . 1 . 1 2 2 ASP H H 1 8.007 0.002 . . . . . . A 1 ASP H . 34959 1 5 . 1 . 1 2 2 ASP HA H 1 4.623 0.004 . . . . . . A 1 ASP HA . 34959 1 6 . 1 . 1 2 2 ASP HB2 H 1 2.794 0.010 . . . . . . A 1 ASP HB2 . 34959 1 7 . 1 . 1 2 2 ASP HB3 H 1 2.794 0.010 . . . . . . A 1 ASP HB3 . 34959 1 8 . 1 . 1 3 3 GLU H H 1 8.485 0.002 . . . . . . A 2 GLU H . 34959 1 9 . 1 . 1 3 3 GLU HA H 1 4.003 0.008 . . . . . . A 2 GLU HA . 34959 1 10 . 1 . 1 3 3 GLU HB2 H 1 2.054 0.005 . . . . . . A 2 GLU HB2 . 34959 1 11 . 1 . 1 3 3 GLU HB3 H 1 2.054 0.005 . . . . . . A 2 GLU HB3 . 34959 1 12 . 1 . 1 3 3 GLU HG2 H 1 2.427 0.002 . . . . . . A 2 GLU HG2 . 34959 1 13 . 1 . 1 3 3 GLU HG3 H 1 2.427 0.002 . . . . . . A 2 GLU HG3 . 34959 1 14 . 1 . 1 4 4 AIB H H 1 8.107 0.002 . . . . . . A 3 AIB H . 34959 1 15 . 1 . 1 4 4 AIB HB11 H 1 1.428 0.009 . . . . . . A 3 AIB HB11 . 34959 1 16 . 1 . 1 4 4 AIB HB12 H 1 1.428 0.009 . . . . . . A 3 AIB HB12 . 34959 1 17 . 1 . 1 4 4 AIB HB13 H 1 1.428 0.009 . . . . . . A 3 AIB HB13 . 34959 1 18 . 1 . 1 4 4 AIB HB21 H 1 1.428 0.009 . . . . . . A 3 AIB HB21 . 34959 1 19 . 1 . 1 4 4 AIB HB22 H 1 1.428 0.009 . . . . . . A 3 AIB HB22 . 34959 1 20 . 1 . 1 4 4 AIB HB23 H 1 1.428 0.009 . . . . . . A 3 AIB HB23 . 34959 1 21 . 1 . 1 5 5 GLN H H 1 7.919 0.003 . . . . . . A 4 GLN H . 34959 1 22 . 1 . 1 5 5 GLN HA H 1 3.801 0.002 . . . . . . A 4 GLN HA . 34959 1 23 . 1 . 1 5 5 GLN HB3 H 1 1.942 0.003 . . . . . . A 4 GLN HB3 . 34959 1 24 . 1 . 1 5 5 GLN HG2 H 1 2.276 0.007 . . . . . . A 4 GLN HG2 . 34959 1 25 . 1 . 1 5 5 GLN HG3 H 1 2.276 0.007 . . . . . . A 4 GLN HG3 . 34959 1 26 . 1 . 1 5 5 GLN HE21 H 1 6.550 0.004 . . . . . . A 4 GLN HE21 . 34959 1 27 . 1 . 1 5 5 GLN HE22 H 1 7.267 0.001 . . . . . . A 4 GLN HE22 . 34959 1 28 . 1 . 1 6 6 LEU H H 1 7.808 0.003 . . . . . . A 5 LEU H . 34959 1 29 . 1 . 1 6 6 LEU HA H 1 3.794 0.004 . . . . . . A 5 LEU HA . 34959 1 30 . 1 . 1 6 6 LEU HB3 H 1 1.645 0.008 . . . . . . A 5 LEU HB3 . 34959 1 31 . 1 . 1 6 6 LEU HG H 1 1.302 0.004 . . . . . . A 5 LEU HG . 34959 1 32 . 1 . 1 6 6 LEU HD11 H 1 0.800 0.003 . . . . . . A 5 LEU HD11 . 34959 1 33 . 1 . 1 6 6 LEU HD12 H 1 0.800 0.003 . . . . . . A 5 LEU HD12 . 34959 1 34 . 1 . 1 6 6 LEU HD13 H 1 0.800 0.003 . . . . . . A 5 LEU HD13 . 34959 1 35 . 1 . 1 6 6 LEU HD21 H 1 0.697 0.004 . . . . . . A 5 LEU HD21 . 34959 1 36 . 1 . 1 6 6 LEU HD22 H 1 0.697 0.004 . . . . . . A 5 LEU HD22 . 34959 1 37 . 1 . 1 6 6 LEU HD23 H 1 0.697 0.004 . . . . . . A 5 LEU HD23 . 34959 1 38 . 1 . 1 7 7 SER H H 1 7.586 0.005 . . . . . . A 6 SER H . 34959 1 39 . 1 . 1 7 7 SER HA H 1 3.655 0.003 . . . . . . A 6 SER HA . 34959 1 40 . 1 . 1 7 7 SER HB3 H 1 3.577 0.002 . . . . . . A 6 SER HB3 . 34959 1 41 . 1 . 1 8 8 AIB H H 1 7.424 0.003 . . . . . . A 7 AIB H . 34959 1 42 . 1 . 1 8 8 AIB HB11 H 1 1.193 0.002 . . . . . . A 7 AIB HB11 . 34959 1 43 . 1 . 1 8 8 AIB HB12 H 1 1.193 0.002 . . . . . . A 7 AIB HB12 . 34959 1 44 . 1 . 1 8 8 AIB HB13 H 1 1.193 0.002 . . . . . . A 7 AIB HB13 . 34959 1 45 . 1 . 1 8 8 AIB HB21 H 1 0.806 0.003 . . . . . . A 7 AIB HB21 . 34959 1 46 . 1 . 1 8 8 AIB HB22 H 1 0.806 0.003 . . . . . . A 7 AIB HB22 . 34959 1 47 . 1 . 1 8 8 AIB HB23 H 1 0.806 0.003 . . . . . . A 7 AIB HB23 . 34959 1 48 . 1 . 1 9 9 GLN H H 1 7.352 0.002 . . . . . . A 8 GLN H . 34959 1 49 . 1 . 1 9 9 GLN HA H 1 3.530 0.007 . . . . . . A 8 GLN HA . 34959 1 50 . 1 . 1 9 9 GLN HB3 H 1 1.575 0.006 . . . . . . A 8 GLN HB3 . 34959 1 51 . 1 . 1 9 9 GLN HG3 H 1 2.032 0.005 . . . . . . A 8 GLN HG3 . 34959 1 52 . 1 . 1 9 9 GLN HE21 H 1 6.055 0.003 . . . . . . A 8 GLN HE21 . 34959 1 53 . 1 . 1 9 9 GLN HE22 H 1 6.976 0.002 . . . . . . A 8 GLN HE22 . 34959 1 54 . 1 . 1 10 10 DAB H H 1 7.558 0.003 . . . . . . A 9 DAB H . 34959 1 55 . 1 . 1 10 10 DAB HA H 1 3.994 0.007 . . . . . . A 9 DAB HA . 34959 1 56 . 1 . 1 10 10 DAB HB3 H 1 1.606 0.007 . . . . . . A 9 DAB HB3 . 34959 1 57 . 1 . 1 10 10 DAB HD1 H 1 7.552 0.002 . . . . . . A 9 DAB HD1 . 34959 1 58 . 1 . 1 10 10 DAB HG3 H 1 2.930 0.005 . . . . . . A 9 DAB HG3 . 34959 1 59 . 1 . 1 11 11 ARG H H 1 7.558 0.003 . . . . . . A 10 ARG H . 34959 1 60 . 1 . 1 11 11 ARG HA H 1 3.990 0.003 . . . . . . A 10 ARG HA . 34959 1 61 . 1 . 1 11 11 ARG HB3 H 1 1.828 0.006 . . . . . . A 10 ARG HB3 . 34959 1 62 . 1 . 1 11 11 ARG HG3 H 1 1.448 0.011 . . . . . . A 10 ARG HG3 . 34959 1 63 . 1 . 1 11 11 ARG HD3 H 1 3.042 0.006 . . . . . . A 10 ARG HD3 . 34959 1 64 . 1 . 1 11 11 ARG HE H 1 6.984 0.003 . . . . . . A 10 ARG HE . 34959 1 65 . 1 . 1 12 12 NH2 HN1 H 1 7.159 0.006 . . . . . . A 11 NH2 HN1 . 34959 1 66 . 1 . 1 12 12 NH2 HN2 H 1 6.847 0.001 . . . . . . A 11 NH2 HN2 . 34959 1 67 . 2 . 2 1 1 ACE H1 H 1 1.985 0.004 . . . . . . B 0 ACE H1 . 34959 1 68 . 2 . 2 1 1 ACE H2 H 1 1.985 0.004 . . . . . . B 0 ACE H2 . 34959 1 69 . 2 . 2 1 1 ACE H3 H 1 1.985 0.004 . . . . . . B 0 ACE H3 . 34959 1 70 . 2 . 2 2 2 ASP H H 1 7.727 0.004 . . . . . . B 1 ASP H . 34959 1 71 . 2 . 2 2 2 ASP HA H 1 4.550 0.002 . . . . . . B 1 ASP HA . 34959 1 72 . 2 . 2 2 2 ASP HB2 H 1 2.715 0.002 . . . . . . B 1 ASP HB2 . 34959 1 73 . 2 . 2 2 2 ASP HB3 H 1 2.715 0.002 . . . . . . B 1 ASP HB3 . 34959 1 74 . 2 . 2 3 3 LEU H H 1 8.176 0.004 . . . . . . B 2 LEU H . 34959 1 75 . 2 . 2 3 3 LEU HA H 1 3.339 0.006 . . . . . . B 2 LEU HA . 34959 1 76 . 2 . 2 3 3 LEU HB3 H 1 1.423 0.005 . . . . . . B 2 LEU HB3 . 34959 1 77 . 2 . 2 3 3 LEU HG H 1 0.471 0.010 . . . . . . B 2 LEU HG . 34959 1 78 . 2 . 2 3 3 LEU HD11 H 1 0.976 0.004 . . . . . . B 2 LEU HD11 . 34959 1 79 . 2 . 2 3 3 LEU HD12 H 1 0.976 0.004 . . . . . . B 2 LEU HD12 . 34959 1 80 . 2 . 2 3 3 LEU HD13 H 1 0.976 0.004 . . . . . . B 2 LEU HD13 . 34959 1 81 . 2 . 2 3 3 LEU HD21 H 1 0.682 0.003 . . . . . . B 2 LEU HD21 . 34959 1 82 . 2 . 2 3 3 LEU HD22 H 1 0.682 0.003 . . . . . . B 2 LEU HD22 . 34959 1 83 . 2 . 2 3 3 LEU HD23 H 1 0.682 0.003 . . . . . . B 2 LEU HD23 . 34959 1 84 . 2 . 2 4 4 GLN H H 1 8.256 0.002 . . . . . . B 3 GLN H . 34959 1 85 . 2 . 2 4 4 GLN HA H 1 3.295 0.003 . . . . . . B 3 GLN HA . 34959 1 86 . 2 . 2 4 4 GLN HB3 H 1 1.902 0.008 . . . . . . B 3 GLN HB3 . 34959 1 87 . 2 . 2 4 4 GLN HG3 H 1 2.045 0.004 . . . . . . B 3 GLN HG3 . 34959 1 88 . 2 . 2 4 4 GLN HE21 H 1 6.494 0.003 . . . . . . B 3 GLN HE21 . 34959 1 89 . 2 . 2 4 4 GLN HE22 H 1 7.180 0.003 . . . . . . B 3 GLN HE22 . 34959 1 90 . 2 . 2 5 5 GLN H H 1 7.983 0.003 . . . . . . B 4 GLN H . 34959 1 91 . 2 . 2 5 5 GLN HA H 1 3.684 0.002 . . . . . . B 4 GLN HA . 34959 1 92 . 2 . 2 5 5 GLN HB3 H 1 1.903 0.005 . . . . . . B 4 GLN HB3 . 34959 1 93 . 2 . 2 5 5 GLN HG3 H 1 2.279 0.009 . . . . . . B 4 GLN HG3 . 34959 1 94 . 2 . 2 5 5 GLN HE22 H 1 7.267 0.001 . . . . . . B 4 GLN HE22 . 34959 1 95 . 2 . 2 6 6 LEU H H 1 7.633 0.003 . . . . . . B 5 LEU H . 34959 1 96 . 2 . 2 6 6 LEU HA H 1 3.538 0.004 . . . . . . B 5 LEU HA . 34959 1 97 . 2 . 2 6 6 LEU HB3 H 1 1.056 0.009 . . . . . . B 5 LEU HB3 . 34959 1 98 . 2 . 2 6 6 LEU HG H 1 0.792 0.007 . . . . . . B 5 LEU HG . 34959 1 99 . 2 . 2 6 6 LEU HD11 H 1 0.586 0.006 . . . . . . B 5 LEU HD11 . 34959 1 100 . 2 . 2 6 6 LEU HD12 H 1 0.586 0.006 . . . . . . B 5 LEU HD12 . 34959 1 101 . 2 . 2 6 6 LEU HD13 H 1 0.586 0.006 . . . . . . B 5 LEU HD13 . 34959 1 102 . 2 . 2 6 6 LEU HD21 H 1 0.008 0.004 . . . . . . B 5 LEU HD21 . 34959 1 103 . 2 . 2 6 6 LEU HD22 H 1 0.008 0.004 . . . . . . B 5 LEU HD22 . 34959 1 104 . 2 . 2 6 6 LEU HD23 H 1 0.008 0.004 . . . . . . B 5 LEU HD23 . 34959 1 105 . 2 . 2 7 7 HIS H H 1 6.328 0.003 . . . . . . B 6 HIS H . 34959 1 106 . 2 . 2 7 7 HIS HA H 1 2.299 0.006 . . . . . . B 6 HIS HA . 34959 1 107 . 2 . 2 7 7 HIS HB3 H 1 1.481 0.007 . . . . . . B 6 HIS HB3 . 34959 1 108 . 2 . 2 7 7 HIS HD1 H 1 9.268 0.003 . . . . . . B 6 HIS HD1 . 34959 1 109 . 2 . 2 7 7 HIS HD2 H 1 -0.456 0.002 . . . . . . B 6 HIS HD2 . 34959 1 110 . 2 . 2 7 7 HIS HE1 H 1 -0.202 0.003 . . . . . . B 6 HIS HE1 . 34959 1 111 . 2 . 2 8 8 SER H H 1 7.523 0.002 . . . . . . B 7 SER H . 34959 1 112 . 2 . 2 8 8 SER HA H 1 3.792 0.006 . . . . . . B 7 SER HA . 34959 1 113 . 2 . 2 8 8 SER HB3 H 1 3.739 0.002 . . . . . . B 7 SER HB3 . 34959 1 114 . 2 . 2 9 9 GLN H H 1 7.704 0.002 . . . . . . B 8 GLN H . 34959 1 115 . 2 . 2 9 9 GLN HA H 1 4.044 0.005 . . . . . . B 8 GLN HA . 34959 1 116 . 2 . 2 9 9 GLN HB3 H 1 2.050 0.008 . . . . . . B 8 GLN HB3 . 34959 1 117 . 2 . 2 9 9 GLN HG3 H 1 2.286 0.007 . . . . . . B 8 GLN HG3 . 34959 1 118 . 2 . 2 9 9 GLN HE21 H 1 6.600 0.004 . . . . . . B 8 GLN HE21 . 34959 1 119 . 2 . 2 9 9 GLN HE22 H 1 6.980 0.003 . . . . . . B 8 GLN HE22 . 34959 1 120 . 2 . 2 10 10 LYS H H 1 7.447 0.002 . . . . . . B 9 LYS H . 34959 1 121 . 2 . 2 10 10 LYS HA H 1 3.938 0.006 . . . . . . B 9 LYS HA . 34959 1 122 . 2 . 2 10 10 LYS HB3 H 1 1.636 0.010 . . . . . . B 9 LYS HB3 . 34959 1 123 . 2 . 2 10 10 LYS HG3 H 1 1.460 0.013 . . . . . . B 9 LYS HG3 . 34959 1 124 . 2 . 2 10 10 LYS HD3 H 1 2.204 0.005 . . . . . . B 9 LYS HD3 . 34959 1 125 . 2 . 2 10 10 LYS HE3 H 1 3.167 0.008 . . . . . . B 9 LYS HE3 . 34959 1 126 . 2 . 2 10 10 LYS HZ1 H 1 8.499 0.003 . 1 . . . . B 9 LYS HZ1 . 34959 1 127 . 2 . 2 10 10 LYS HZ2 H 1 8.499 0.003 . 1 . . . . B 9 LYS HZ2 . 34959 1 128 . 2 . 2 10 10 LYS HZ3 H 1 8.499 0.003 . 1 . . . . B 9 LYS HZ3 . 34959 1 129 . 2 . 2 11 11 ARG H H 1 8.047 0.002 . . . . . . B 10 ARG H . 34959 1 130 . 2 . 2 11 11 ARG HA H 1 4.029 0.003 . . . . . . B 10 ARG HA . 34959 1 131 . 2 . 2 11 11 ARG HB3 H 1 1.824 0.004 . . . . . . B 10 ARG HB3 . 34959 1 132 . 2 . 2 11 11 ARG HG3 H 1 1.717 0.007 . . . . . . B 10 ARG HG3 . 34959 1 133 . 2 . 2 11 11 ARG HD3 H 1 3.109 0.002 . . . . . . B 10 ARG HD3 . 34959 1 134 . 2 . 2 11 11 ARG HE H 1 6.966 0.002 . . . . . . B 10 ARG HE . 34959 1 135 . 2 . 2 12 12 LYS H H 1 7.793 0.003 . . . . . . B 11 LYS H . 34959 1 136 . 2 . 2 12 12 LYS HA H 1 4.071 0.004 . . . . . . B 11 LYS HA . 34959 1 137 . 2 . 2 12 12 LYS HB3 H 1 1.939 0.007 . . . . . . B 11 LYS HB3 . 34959 1 138 . 2 . 2 12 12 LYS HG3 H 1 1.547 0.006 . . . . . . B 11 LYS HG3 . 34959 1 139 . 2 . 2 12 12 LYS HD3 H 1 1.665 0.009 . . . . . . B 11 LYS HD3 . 34959 1 140 . 2 . 2 13 13 ILE H H 1 7.980 0.004 . . . . . . B 12 ILE H . 34959 1 141 . 2 . 2 13 13 ILE HA H 1 4.027 0.008 . . . . . . B 12 ILE HA . 34959 1 142 . 2 . 2 13 13 ILE HB H 1 2.041 0.005 . . . . . . B 12 ILE HB . 34959 1 143 . 2 . 2 13 13 ILE HG13 H 1 1.706 0.010 . . . . . . B 12 ILE HG13 . 34959 1 144 . 2 . 2 13 13 ILE HG21 H 1 1.035 0.003 . . . . . . B 12 ILE HG21 . 34959 1 145 . 2 . 2 13 13 ILE HG22 H 1 1.035 0.003 . . . . . . B 12 ILE HG22 . 34959 1 146 . 2 . 2 13 13 ILE HG23 H 1 1.035 0.003 . . . . . . B 12 ILE HG23 . 34959 1 147 . 2 . 2 13 13 ILE HD11 H 1 0.936 0.006 . . . . . . B 12 ILE HD11 . 34959 1 148 . 2 . 2 13 13 ILE HD12 H 1 0.936 0.006 . . . . . . B 12 ILE HD12 . 34959 1 149 . 2 . 2 13 13 ILE HD13 H 1 0.936 0.006 . . . . . . B 12 ILE HD13 . 34959 1 150 . 2 . 2 14 14 THR H H 1 7.969 0.004 . . . . . . B 13 THR H . 34959 1 151 . 2 . 2 14 14 THR HA H 1 4.407 0.003 . . . . . . B 13 THR HA . 34959 1 152 . 2 . 2 14 14 THR HB H 1 4.329 0.005 . . . . . . B 13 THR HB . 34959 1 153 . 2 . 2 14 14 THR HG21 H 1 1.457 0.005 . . . . . . B 13 THR HG21 . 34959 1 154 . 2 . 2 14 14 THR HG22 H 1 1.457 0.005 . . . . . . B 13 THR HG22 . 34959 1 155 . 2 . 2 14 14 THR HG23 H 1 1.457 0.005 . . . . . . B 13 THR HG23 . 34959 1 156 . 2 . 2 15 15 LEU H H 1 7.981 0.005 . . . . . . B 14 LEU H . 34959 1 157 . 2 . 2 15 15 LEU HA H 1 4.418 0.003 . . . . . . B 14 LEU HA . 34959 1 158 . 2 . 2 15 15 LEU HB3 H 1 1.845 0.007 . . . . . . B 14 LEU HB3 . 34959 1 159 . 2 . 2 15 15 LEU HG H 1 1.664 0.007 . . . . . . B 14 LEU HG . 34959 1 160 . 2 . 2 15 15 LEU HD11 H 1 0.978 0.006 . . . . . . B 14 LEU HD11 . 34959 1 161 . 2 . 2 15 15 LEU HD12 H 1 0.978 0.006 . . . . . . B 14 LEU HD12 . 34959 1 162 . 2 . 2 15 15 LEU HD13 H 1 0.978 0.006 . . . . . . B 14 LEU HD13 . 34959 1 163 . 2 . 2 15 15 LEU HD21 H 1 0.978 0.006 . . . . . . B 14 LEU HD21 . 34959 1 164 . 2 . 2 15 15 LEU HD22 H 1 0.978 0.006 . . . . . . B 14 LEU HD22 . 34959 1 165 . 2 . 2 15 15 LEU HD23 H 1 0.978 0.006 . . . . . . B 14 LEU HD23 . 34959 1 166 . 2 . 2 16 16 NH2 HN1 H 1 7.239 0.002 . . . . . . B 15 NH2 HN1 . 34959 1 167 . 2 . 2 16 16 NH2 HN2 H 1 6.962 0.004 . . . . . . B 15 NH2 HN2 . 34959 1 stop_ save_