data_1789 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1789 _Entry.Title ; Proton-NMR studies of the effects of ionic strength and pH on the hyperfine-shifted resonances and phenylalanine-82 environment of three species of mitochondrial ferricytochrome c ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Susan Moench . J. . 1789 2 Ting-Mei Shi . . . 1789 3 James Satterlee . D. . 1789 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1789 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 15 1789 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 6 . . 2010-06-15 . revision BMRB 'Complete natural source information' 1789 5 . . 2008-10-01 . revision BMRB 'Updating non-standard residue' 1789 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1789 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 1789 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1789 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1789 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1789 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Moench, Susan J., Shi, Ting-Mei, Satterlee, James D., "Proton-NMR studies of the effects of ionic strength and pH on the hyperfine-shifted resonances and phenylalanine-82 environment of three species of mitochondrial ferricytochrome c," Eur. J. Biochem. 197, 631-641 (1991). ; _Citation.Title ; Proton-NMR studies of the effects of ionic strength and pH on the hyperfine-shifted resonances and phenylalanine-82 environment of three species of mitochondrial ferricytochrome c ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 197 _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 631 _Citation.Page_last 641 _Citation.Year 1991 _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 Susan Moench . J. . 1789 1 2 Ting-Mei Shi . . . 1789 1 3 James Satterlee . D. . 1789 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cytochrome_c _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cytochrome_c _Assembly.Entry_ID 1789 _Assembly.ID 1 _Assembly.Name 'cytochrome c' _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 . _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 'cytochrome c' 1 $cytochrome_c . . . . . . . . . 1789 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cytochrome c' system 1789 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytochrome_c _Entity.Sf_category entity _Entity.Sf_framecode cytochrome_c _Entity.Entry_ID 1789 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XDVEKGKKIFVQKXAQXHTV EKGGKHKTGPNLHGLFGRKT GQAPGFTYTDANKNKGITWK EETLMEYLENPKKYIPGTKM IFAGIKKKTEREDLIAYLKK ATNE ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 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 1058 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1789 1 2 no BMRB 1107 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1789 1 3 no BMRB 1108 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 4 no BMRB 1109 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 5 no BMRB 1110 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 6 no BMRB 1111 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 7 no BMRB 1112 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 8 no BMRB 1113 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1789 1 9 no BMRB 1114 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 10 no BMRB 1116 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 11 no BMRB 1170 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 12 no BMRB 1171 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1789 1 13 no BMRB 1404 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 14 no BMRB 16759 . cytochrome_c . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 15 no BMRB 17120 . cytc . . . . . 99.04 105 97.09 98.06 1.75e-64 . . . . 1789 1 16 no BMRB 17340 . cytc . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 17 no BMRB 1736 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1789 1 18 no BMRB 1783 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1789 1 19 no BMRB 17847 . hCc . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 20 no BMRB 17848 . hCc . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 21 no BMRB 1785 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1789 1 22 no BMRB 1787 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1789 1 23 no BMRB 216 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1789 1 24 no BMRB 220 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1789 1 25 no BMRB 224 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1789 1 26 no BMRB 2366 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 27 no BMRB 2367 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 28 no BMRB 2368 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 29 no BMRB 243 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 30 no BMRB 244 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 31 no BMRB 25640 . entity_1 . . . . . 99.04 105 97.09 97.09 1.76e-63 . . . . 1789 1 32 no BMRB 274 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 33 no BMRB 285 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 34 no BMRB 286 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 35 no BMRB 316 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 36 no BMRB 317 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 37 no BMRB 336 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1789 1 38 no BMRB 4189 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 39 no BMRB 436 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1789 1 40 no BMRB 437 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1789 1 41 no BMRB 438 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1789 1 42 no BMRB 439 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1789 1 43 no PDB 1AKK . "Solution Structure Of Oxidized Horse Heart Cytochrome C, Nmr, Minimized Average Structure" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 44 no PDB 1CRC . "Cytochrome C At Low Ionic Strength" . . . . . 99.04 105 98.06 98.06 9.81e-65 . . . . 1789 1 45 no PDB 1FI7 . "Solution Structure Of The Imidazole Complex Of Cytochrome C" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 46 no PDB 1FI9 . "Solution Structure Of The Imidazole Complex Of Cytochrome C" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 47 no PDB 1GIW . "Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, Minimized Average Structure" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1789 1 48 no PDB 1HRC . "High-Resolution Three-Dimensional Structure Of Horse Heart Cytochrome C" . . . . . 99.04 105 98.06 98.06 9.81e-65 . . . . 1789 1 49 no PDB 1I5T . "Solution Structure Of Cyanoferricytochrome C" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 50 no PDB 1LC1 . "Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr Minimized Average Structure" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 51 no PDB 1LC2 . "Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr 30 Structures" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 52 no PDB 1M60 . "Solution Structure Of Zinc-Substituted Cytochrome C" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 53 no PDB 1OCD . "Cytochrome C (Oxidized) From Equus Caballus, Nmr, Minimized Average Structure" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 54 no PDB 1U75 . "Electron Transfer Complex Between Horse Heart Cytochrome C And Zinc- Porphyrin Substituted Cytochrome C Peroxidase" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 55 no PDB 1WEJ . "Igg1 Fab Fragment (Of E8 Antibody) Complexed With Horse Cytochrome C At 1.8 A Resolution" . . . . . 99.04 105 98.06 98.06 9.81e-65 . . . . 1789 1 56 no PDB 2FRC . "Cytochrome C (Reduced) From Equus Caballus, Nmr, Minimized Average Structure" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 57 no PDB 2GIW . "Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, 40 Structures" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 58 no PDB 2PCB . "Crystal Structure Of A Complex Between Electron Transfer Partners, Cytochrome C Peroxidase And Cytochrome C" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 59 no PDB 3NBS . "Crystal Structure Of Dimeric Cytochrome C From Horse Heart" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 60 no PDB 3NBT . "Crystal Structure Of Trimeric Cytochrome C From Horse Heart" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 61 no PDB 3O1Y . "Electron Transfer Complexes: Experimental Mapping Of The Redox- Dependent Cytochrome C Electrostatic Surface" . . . . . 99.04 105 98.06 98.06 9.81e-65 . . . . 1789 1 62 no PDB 3O20 . "Electron Transfer Complexes:experimental Mapping Of The Redox- Dependent Cytochrome C Electrostatic Surface" . . . . . 99.04 105 98.06 98.06 9.81e-65 . . . . 1789 1 63 no PDB 3WC8 . "Dimeric Horse Cytochrome C Obtained By Refolding With Desalting Method" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 64 no PDB 3WUI . "Dimeric Horse Cytochrome C Formed By Refolding From Molten Globule State" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 65 no PDB 4RSZ . "The X-ray Structure Of The Primary Adduct Formed In The Reaction Between Cisplatin And Cytochrome C" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 66 no GB AEB61027 . "cytochrome c-like protein, partial [Equus caballus]" . . . . . 99.04 127 98.06 98.06 2.43e-65 . . . . 1789 1 67 no PRF 610169A . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1789 1 68 no REF NP_001157486 . "cytochrome c [Equus caballus]" . . . . . 99.04 105 97.09 98.06 1.75e-64 . . . . 1789 1 69 no REF XP_005609231 . "PREDICTED: cytochrome c isoform X1 [Equus caballus]" . . . . . 99.04 105 97.09 98.06 1.75e-64 . . . . 1789 1 70 no REF XP_008535094 . "PREDICTED: cytochrome c [Equus przewalskii]" . . . . . 99.04 105 98.06 98.06 9.09e-65 . . . . 1789 1 71 no SP P00004 . "RecName: Full=Cytochrome c" . . . . . 99.04 105 98.06 98.06 9.09e-65 . . . . 1789 1 72 no SP P68096 . "RecName: Full=Cytochrome c" . . . . . 99.04 105 97.09 98.06 1.75e-64 . . . . 1789 1 73 no SP P68097 . "RecName: Full=Cytochrome c" . . . . . 99.04 105 97.09 98.06 1.75e-64 . . . . 1789 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 1Ac_G-104 variant 1789 1 'cytochrome c' common 1789 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 . AAC . 1789 1 2 . ASP . 1789 1 3 . VAL . 1789 1 4 . GLU . 1789 1 5 . LYS . 1789 1 6 . GLY . 1789 1 7 . LYS . 1789 1 8 . LYS . 1789 1 9 . ILE . 1789 1 10 . PHE . 1789 1 11 . VAL . 1789 1 12 . GLN . 1789 1 13 . LYS . 1789 1 14 . HEC . 1789 1 15 . ALA . 1789 1 16 . GLN . 1789 1 17 . HEC . 1789 1 18 . HIS . 1789 1 19 . THR . 1789 1 20 . VAL . 1789 1 21 . GLU . 1789 1 22 . LYS . 1789 1 23 . GLY . 1789 1 24 . GLY . 1789 1 25 . LYS . 1789 1 26 . HIS . 1789 1 27 . LYS . 1789 1 28 . THR . 1789 1 29 . GLY . 1789 1 30 . PRO . 1789 1 31 . ASN . 1789 1 32 . LEU . 1789 1 33 . HIS . 1789 1 34 . GLY . 1789 1 35 . LEU . 1789 1 36 . PHE . 1789 1 37 . GLY . 1789 1 38 . ARG . 1789 1 39 . LYS . 1789 1 40 . THR . 1789 1 41 . GLY . 1789 1 42 . GLN . 1789 1 43 . ALA . 1789 1 44 . PRO . 1789 1 45 . GLY . 1789 1 46 . PHE . 1789 1 47 . THR . 1789 1 48 . TYR . 1789 1 49 . THR . 1789 1 50 . ASP . 1789 1 51 . ALA . 1789 1 52 . ASN . 1789 1 53 . LYS . 1789 1 54 . ASN . 1789 1 55 . LYS . 1789 1 56 . GLY . 1789 1 57 . ILE . 1789 1 58 . THR . 1789 1 59 . TRP . 1789 1 60 . LYS . 1789 1 61 . GLU . 1789 1 62 . GLU . 1789 1 63 . THR . 1789 1 64 . LEU . 1789 1 65 . MET . 1789 1 66 . GLU . 1789 1 67 . TYR . 1789 1 68 . LEU . 1789 1 69 . GLU . 1789 1 70 . ASN . 1789 1 71 . PRO . 1789 1 72 . LYS . 1789 1 73 . LYS . 1789 1 74 . TYR . 1789 1 75 . ILE . 1789 1 76 . PRO . 1789 1 77 . GLY . 1789 1 78 . THR . 1789 1 79 . LYS . 1789 1 80 . MET . 1789 1 81 . ILE . 1789 1 82 . PHE . 1789 1 83 . ALA . 1789 1 84 . GLY . 1789 1 85 . ILE . 1789 1 86 . LYS . 1789 1 87 . LYS . 1789 1 88 . LYS . 1789 1 89 . THR . 1789 1 90 . GLU . 1789 1 91 . ARG . 1789 1 92 . GLU . 1789 1 93 . ASP . 1789 1 94 . LEU . 1789 1 95 . ILE . 1789 1 96 . ALA . 1789 1 97 . TYR . 1789 1 98 . LEU . 1789 1 99 . LYS . 1789 1 100 . LYS . 1789 1 101 . ALA . 1789 1 102 . THR . 1789 1 103 . ASN . 1789 1 104 . GLU . 1789 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 . AAC 1 1 1789 1 . ASP 2 2 1789 1 . VAL 3 3 1789 1 . GLU 4 4 1789 1 . LYS 5 5 1789 1 . GLY 6 6 1789 1 . LYS 7 7 1789 1 . LYS 8 8 1789 1 . ILE 9 9 1789 1 . PHE 10 10 1789 1 . VAL 11 11 1789 1 . GLN 12 12 1789 1 . LYS 13 13 1789 1 . HEC 14 14 1789 1 . ALA 15 15 1789 1 . GLN 16 16 1789 1 . HEC 17 17 1789 1 . HIS 18 18 1789 1 . THR 19 19 1789 1 . VAL 20 20 1789 1 . GLU 21 21 1789 1 . LYS 22 22 1789 1 . GLY 23 23 1789 1 . GLY 24 24 1789 1 . LYS 25 25 1789 1 . HIS 26 26 1789 1 . LYS 27 27 1789 1 . THR 28 28 1789 1 . GLY 29 29 1789 1 . PRO 30 30 1789 1 . ASN 31 31 1789 1 . LEU 32 32 1789 1 . HIS 33 33 1789 1 . GLY 34 34 1789 1 . LEU 35 35 1789 1 . PHE 36 36 1789 1 . GLY 37 37 1789 1 . ARG 38 38 1789 1 . LYS 39 39 1789 1 . THR 40 40 1789 1 . GLY 41 41 1789 1 . GLN 42 42 1789 1 . ALA 43 43 1789 1 . PRO 44 44 1789 1 . GLY 45 45 1789 1 . PHE 46 46 1789 1 . THR 47 47 1789 1 . TYR 48 48 1789 1 . THR 49 49 1789 1 . ASP 50 50 1789 1 . ALA 51 51 1789 1 . ASN 52 52 1789 1 . LYS 53 53 1789 1 . ASN 54 54 1789 1 . LYS 55 55 1789 1 . GLY 56 56 1789 1 . ILE 57 57 1789 1 . THR 58 58 1789 1 . TRP 59 59 1789 1 . LYS 60 60 1789 1 . GLU 61 61 1789 1 . GLU 62 62 1789 1 . THR 63 63 1789 1 . LEU 64 64 1789 1 . MET 65 65 1789 1 . GLU 66 66 1789 1 . TYR 67 67 1789 1 . LEU 68 68 1789 1 . GLU 69 69 1789 1 . ASN 70 70 1789 1 . PRO 71 71 1789 1 . LYS 72 72 1789 1 . LYS 73 73 1789 1 . TYR 74 74 1789 1 . ILE 75 75 1789 1 . PRO 76 76 1789 1 . GLY 77 77 1789 1 . THR 78 78 1789 1 . LYS 79 79 1789 1 . MET 80 80 1789 1 . ILE 81 81 1789 1 . PHE 82 82 1789 1 . ALA 83 83 1789 1 . GLY 84 84 1789 1 . ILE 85 85 1789 1 . LYS 86 86 1789 1 . LYS 87 87 1789 1 . LYS 88 88 1789 1 . THR 89 89 1789 1 . GLU 90 90 1789 1 . ARG 91 91 1789 1 . GLU 92 92 1789 1 . ASP 93 93 1789 1 . LEU 94 94 1789 1 . ILE 95 95 1789 1 . ALA 96 96 1789 1 . TYR 97 97 1789 1 . LEU 98 98 1789 1 . LYS 99 99 1789 1 . LYS 100 100 1789 1 . ALA 101 101 1789 1 . THR 102 102 1789 1 . ASN 103 103 1789 1 . GLU 104 104 1789 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 1789 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $cytochrome_c . 9796 organism . 'Equus caballus' Horse . . Eukaryota Metazoa Equus caballus . . . . heart . . . . . . . . . . . . . . . . 1789 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 1789 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $cytochrome_c . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AAC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AAC _Chem_comp.Entry_ID 1789 _Chem_comp.ID AAC _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYLAMINO-ACETIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code AAC _Chem_comp.PDB_code AAC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-16 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AAC _Chem_comp.Number_atoms_all 15 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H7 N O3' _Chem_comp.Formula_weight 117.103 _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 1QD8 _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)NCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 1789 AAC CC(=O)NCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 1789 AAC CC(=O)NCC(O)=O SMILES CACTVS 3.341 1789 AAC CC(=O)NCC(O)=O SMILES_CANONICAL CACTVS 3.341 1789 AAC InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) InChI InChI 1.03 1789 AAC O=C(NCC(=O)O)C SMILES ACDLabs 10.04 1789 AAC OKJIRPAQVSHGFK-UHFFFAOYSA-N InChIKey InChI 1.03 1789 AAC 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-acetamidoethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 1789 AAC N-acetylglycine 'SYSTEMATIC NAME' ACDLabs 10.04 1789 AAC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -8.833 . 8.436 . 3.956 . -0.063 0.000 -1.833 1 . 1789 AAC C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -8.596 . 9.606 . 3.027 . 0.650 0.000 -0.505 2 . 1789 AAC C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -9.011 . 9.553 . 0.641 . 0.075 0.000 1.862 3 . 1789 AAC C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -8.437 . 9.175 . -0.709 . -0.937 0.000 2.977 4 . 1789 AAC N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -8.289 . 9.269 . 1.706 . -0.335 0.000 0.578 5 . 1789 AAC O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -9.562 . 8.623 . 4.985 . 0.642 0.000 -2.974 6 . 1789 AAC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -8.296 . 7.314 . 3.675 . -1.271 0.000 -1.869 7 . 1789 AAC O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -10.064 . 10.166 . 0.749 . 1.260 0.000 2.119 8 . 1789 AAC HC21 HC21 HC21 1HC2 . H . . N 0 . . . 0 no no . . . . -9.470 . 10.297 . 3.052 . 1.274 0.890 -0.429 9 . 1789 AAC HC22 HC22 HC22 2HC2 . H . . N 0 . . . 0 no no . . . . -7.806 . 10.272 . 3.445 . 1.274 -0.890 -0.429 10 . 1789 AAC HC41 HC41 HC41 1HC4 . H . . N 0 . . . 0 no no . . . . -9.048 . 9.415 . -1.610 . -0.421 0.000 3.937 11 . 1789 AAC HC42 HC42 HC42 2HC4 . H . . N 0 . . . 0 no no . . . . -7.422 . 9.625 . -0.818 . -1.562 0.890 2.900 12 . 1789 AAC HC43 HC43 HC43 3HC4 . H . . N 0 . . . 0 no no . . . . -8.184 . 8.089 . -0.712 . -1.562 -0.890 2.900 13 . 1789 AAC HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -7.434 . 8.753 . 1.493 . -1.282 0.000 0.372 14 . 1789 AAC HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . -9.710 . 7.888 . 5.568 . 0.184 0.000 -3.826 15 . 1789 AAC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 1789 AAC 2 . SING C1 O1 no N 2 . 1789 AAC 3 . DOUB C1 O2 no N 3 . 1789 AAC 4 . SING C2 N1 no N 4 . 1789 AAC 5 . SING C2 HC21 no N 5 . 1789 AAC 6 . SING C2 HC22 no N 6 . 1789 AAC 7 . SING C3 C4 no N 7 . 1789 AAC 8 . SING C3 N1 no N 8 . 1789 AAC 9 . DOUB C3 O3 no N 9 . 1789 AAC 10 . SING C4 HC41 no N 10 . 1789 AAC 11 . SING C4 HC42 no N 11 . 1789 AAC 12 . SING C4 HC43 no N 12 . 1789 AAC 13 . SING N1 HN1 no N 13 . 1789 AAC 14 . SING O1 HO1 no N 14 . 1789 AAC stop_ save_ save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 1789 _Chem_comp.ID HEC _Chem_comp.Provenance PDB _Chem_comp.Name 'HEME C' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEC _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all 77 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _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 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _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=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 1789 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 1789 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 1789 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 1789 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 1789 HEC InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChI InChI 1.03 1789 HEC O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 1789 HEC 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'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron 'SYSTEMATIC NAME' ACDLabs 10.04 1789 HEC 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 FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 1789 HEC CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 1789 HEC CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 1789 HEC CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 1789 HEC CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 1789 HEC NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 1789 HEC C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 1789 HEC C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 1789 HEC C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 1789 HEC C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 1789 HEC CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 1789 HEC CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 1789 HEC CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 1789 HEC CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 1789 HEC O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 1789 HEC O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 1789 HEC NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 1789 HEC C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 1789 HEC C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 1789 HEC C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 1789 HEC C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 1789 HEC CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 1789 HEC CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 1789 HEC CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 1789 HEC NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 1789 HEC C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 1789 HEC C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 1789 HEC C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 1789 HEC C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 1789 HEC CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 1789 HEC CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 1789 HEC CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 1789 HEC ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 1789 HEC C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 1789 HEC C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 1789 HEC C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 1789 HEC C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 1789 HEC CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 1789 HEC CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 1789 HEC CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 1789 HEC CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 1789 HEC O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 1789 HEC O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 1789 HEC HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 1789 HEC HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 1789 HEC HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 1789 HEC HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 1789 HEC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 1789 HEC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 1789 HEC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 1789 HEC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 1789 HEC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 1789 HEC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 1789 HEC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 1789 HEC H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 1789 HEC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 1789 HEC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 1789 HEC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 1789 HEC HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 1789 HEC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 1789 HEC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 1789 HEC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 1789 HEC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 1789 HEC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 1789 HEC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 1789 HEC HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 1789 HEC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 1789 HEC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 1789 HEC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 1789 HEC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 1789 HEC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 1789 HEC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 1789 HEC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 1789 HEC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 1789 HEC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 1789 HEC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 1789 HEC H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 1789 HEC 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 FE NA no N 1 . 1789 HEC 2 . SING FE NB no N 2 . 1789 HEC 3 . SING FE NC no N 3 . 1789 HEC 4 . SING FE ND no N 4 . 1789 HEC 5 . DOUB CHA C1A no N 5 . 1789 HEC 6 . SING CHA C4D no N 6 . 1789 HEC 7 . SING CHA HHA no N 7 . 1789 HEC 8 . DOUB CHB C4A no N 8 . 1789 HEC 9 . SING CHB C1B no N 9 . 1789 HEC 10 . SING CHB HHB no N 10 . 1789 HEC 11 . DOUB CHC C4B no N 11 . 1789 HEC 12 . SING CHC C1C no N 12 . 1789 HEC 13 . SING CHC HHC no N 13 . 1789 HEC 14 . DOUB CHD C4C no N 14 . 1789 HEC 15 . SING CHD C1D no N 15 . 1789 HEC 16 . SING CHD HHD no N 16 . 1789 HEC 17 . SING NA C1A yes N 17 . 1789 HEC 18 . SING NA C4A yes N 18 . 1789 HEC 19 . SING C1A C2A yes N 19 . 1789 HEC 20 . DOUB C2A C3A yes N 20 . 1789 HEC 21 . SING C2A CAA no N 21 . 1789 HEC 22 . SING C3A C4A yes N 22 . 1789 HEC 23 . SING C3A CMA no N 23 . 1789 HEC 24 . SING CMA HMA1 no N 24 . 1789 HEC 25 . SING CMA HMA2 no N 25 . 1789 HEC 26 . SING CMA HMA3 no N 26 . 1789 HEC 27 . SING CAA CBA no N 27 . 1789 HEC 28 . SING CAA HAA1 no N 28 . 1789 HEC 29 . SING CAA HAA2 no N 29 . 1789 HEC 30 . SING CBA CGA no N 30 . 1789 HEC 31 . SING CBA HBA1 no N 31 . 1789 HEC 32 . SING CBA HBA2 no N 32 . 1789 HEC 33 . DOUB CGA O1A no N 33 . 1789 HEC 34 . SING CGA O2A no N 34 . 1789 HEC 35 . SING O2A H2A no N 35 . 1789 HEC 36 . SING NB C1B yes N 36 . 1789 HEC 37 . SING NB C4B yes N 37 . 1789 HEC 38 . DOUB C1B C2B yes N 38 . 1789 HEC 39 . SING C2B C3B yes N 39 . 1789 HEC 40 . SING C2B CMB no N 40 . 1789 HEC 41 . SING C3B C4B yes N 41 . 1789 HEC 42 . DOUB C3B CAB no E 42 . 1789 HEC 43 . SING CMB HMB1 no N 43 . 1789 HEC 44 . SING CMB HMB2 no N 44 . 1789 HEC 45 . SING CMB HMB3 no N 45 . 1789 HEC 46 . SING CAB CBB no N 46 . 1789 HEC 47 . SING CAB HAB no N 47 . 1789 HEC 48 . SING CBB HBB1 no N 48 . 1789 HEC 49 . SING CBB HBB2 no N 49 . 1789 HEC 50 . SING CBB HBB3 no N 50 . 1789 HEC 51 . SING NC C1C yes N 51 . 1789 HEC 52 . SING NC C4C yes N 52 . 1789 HEC 53 . DOUB C1C C2C yes N 53 . 1789 HEC 54 . SING C2C C3C yes N 54 . 1789 HEC 55 . SING C2C CMC no N 55 . 1789 HEC 56 . SING C3C C4C yes N 56 . 1789 HEC 57 . DOUB C3C CAC no E 57 . 1789 HEC 58 . SING CMC HMC1 no N 58 . 1789 HEC 59 . SING CMC HMC2 no N 59 . 1789 HEC 60 . SING CMC HMC3 no N 60 . 1789 HEC 61 . SING CAC CBC no N 61 . 1789 HEC 62 . SING CAC HAC no N 62 . 1789 HEC 63 . SING CBC HBC1 no N 63 . 1789 HEC 64 . SING CBC HBC2 no N 64 . 1789 HEC 65 . SING CBC HBC3 no N 65 . 1789 HEC 66 . SING ND C1D yes N 66 . 1789 HEC 67 . SING ND C4D yes N 67 . 1789 HEC 68 . DOUB C1D C2D yes N 68 . 1789 HEC 69 . SING C2D C3D yes N 69 . 1789 HEC 70 . SING C2D CMD no N 70 . 1789 HEC 71 . DOUB C3D C4D yes N 71 . 1789 HEC 72 . SING C3D CAD no N 72 . 1789 HEC 73 . SING CMD HMD1 no N 73 . 1789 HEC 74 . SING CMD HMD2 no N 74 . 1789 HEC 75 . SING CMD HMD3 no N 75 . 1789 HEC 76 . SING CAD CBD no N 76 . 1789 HEC 77 . SING CAD HAD1 no N 77 . 1789 HEC 78 . SING CAD HAD2 no N 78 . 1789 HEC 79 . SING CBD CGD no N 79 . 1789 HEC 80 . SING CBD HBD1 no N 80 . 1789 HEC 81 . SING CBD HBD2 no N 81 . 1789 HEC 82 . DOUB CGD O1D no N 82 . 1789 HEC 83 . SING CGD O2D no N 83 . 1789 HEC 84 . SING O2D H2D no N 84 . 1789 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1789 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 1789 _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 4.6 . n/a 1789 1 temperature 298 . K 1789 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 1789 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 1789 _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 unknown unknown . 0 'spectrometer information not available' . . 1789 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 1789 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 1789 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 1789 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H . H2O/HDO . . . . . ppm 4.6 . . . . . . 1 $entry_citation . . 1 $entry_citation 1789 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 1789 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 1789 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 18 18 HIS HB2 H 1 14.35 . . 1 . . . . . . . . 1789 1 2 . 1 1 18 18 HIS HB3 H 1 14.35 . . 1 . . . . . . . . 1789 1 3 . 1 1 30 30 PRO HD2 H 1 -6.53 . . 1 . . . . . . . . 1789 1 4 . 1 1 30 30 PRO HD3 H 1 -6.53 . . 1 . . . . . . . . 1789 1 5 . 1 1 68 68 LEU HD11 H 1 -2.85 . . 1 . . . . . . . . 1789 1 6 . 1 1 68 68 LEU HD12 H 1 -2.85 . . 1 . . . . . . . . 1789 1 7 . 1 1 68 68 LEU HD13 H 1 -2.85 . . 1 . . . . . . . . 1789 1 8 . 1 1 68 68 LEU HD21 H 1 -2.85 . . 1 . . . . . . . . 1789 1 9 . 1 1 68 68 LEU HD22 H 1 -2.85 . . 1 . . . . . . . . 1789 1 10 . 1 1 68 68 LEU HD23 H 1 -2.85 . . 1 . . . . . . . . 1789 1 11 . 1 1 80 80 MET HG2 H 1 -28.13 . . 1 . . . . . . . . 1789 1 12 . 1 1 80 80 MET HG3 H 1 -28.13 . . 1 . . . . . . . . 1789 1 13 . 1 1 80 80 MET HE1 H 1 -24.4 . . 1 . . . . . . . . 1789 1 14 . 1 1 80 80 MET HE2 H 1 -24.4 . . 1 . . . . . . . . 1789 1 15 . 1 1 80 80 MET HE3 H 1 -24.4 . . 1 . . . . . . . . 1789 1 stop_ save_