data_18787 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18787 _Entry.Title ; Solution structure of a mutant of the triheme cytochrome PpcA from Geobacter sulfurreducens sheds light on the role of the conserved aromatic residue F15 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-12 _Entry.Accession_date 2012-10-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Joana Dantas . M. . 18787 2 Leonor Morgado . . . 18787 3 David Turner . L. . 18787 4 Carlos Salgueiro . A. . 18787 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18787 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Geobacter . 18787 'Site-directed mutagenesis' . 18787 'Triheme cytochrome' . 18787 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18787 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 73 18787 '1H chemical shifts' 478 18787 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 2 . . 2013-07-10 2012-10-12 update BMRB 'update entry citation' 18787 1 . . 2013-01-28 2012-10-12 original author 'original release' 18787 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LZZ 'BMRB Entry Tracking System' 18787 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18787 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23313804 _Citation.Full_citation . _Citation.Title 'Solution structure of a mutant of the triheme cytochrome PpcA from Geobacter sulfurreducens sheds light on the role of the conserved aromatic residue F15.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1827 _Citation.Journal_issue 4 _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 484 _Citation.Page_last 492 _Citation.Year 2013 _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 Joana Dantas . M. . 18787 1 2 Leonor Morgado . . . 18787 1 3 'P. Raj' Pokkuluri . . . 18787 1 4 David Turner . L. . 18787 1 5 Carlos Salgueiro . A. . 18787 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18787 _Assembly.ID 1 _Assembly.Name F15L_polypeptide _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 F15L_polypeptide 1 $F15L_polypeptide A . yes native no no . . . 18787 1 2 'PROTOPORPHYRIN IX CONTAINING FE 1' 2 $entity_HEM B . yes native no no . . . 18787 1 3 'PROTOPORPHYRIN IX CONTAINING FE 2' 2 $entity_HEM C . yes native no no . . . 18787 1 4 'PROTOPORPHYRIN IX CONTAINING FE 3' 2 $entity_HEM D . yes native no no . . . 18787 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 thioether single . 1 F15L_polypeptide 1 CYS 27 27 SG . 2 'PROTOPORPHYRIN IX CONTAINING FE 1' 2 HEM 1 1 CAB . F15L_polypeptide 27 CYS SG . 'PROTOPORPHYRIN IX CONTAINING FE 1' 1 CAB CAB 18787 1 2 thioether single . 1 F15L_polypeptide 1 CYS 30 30 SG . 2 'PROTOPORPHYRIN IX CONTAINING FE 1' 2 HEM 1 1 CAC . F15L_polypeptide 30 CYS SG . 'PROTOPORPHYRIN IX CONTAINING FE 1' 1 CAC CAC 18787 1 3 thioether single . 1 F15L_polypeptide 1 CYS 51 51 SG . 3 'PROTOPORPHYRIN IX CONTAINING FE 2' 2 HEM 1 1 CAB . F15L_polypeptide 51 CYS SG . 'PROTOPORPHYRIN IX CONTAINING FE 2' 1 CAB CAB 18787 1 4 thioether single . 1 F15L_polypeptide 1 CYS 54 54 SG . 3 'PROTOPORPHYRIN IX CONTAINING FE 2' 2 HEM 1 1 CAC . F15L_polypeptide 54 CYS SG . 'PROTOPORPHYRIN IX CONTAINING FE 2' 1 CAC CAC 18787 1 5 thioether single . 1 F15L_polypeptide 1 CYS 65 65 SG . 4 'PROTOPORPHYRIN IX CONTAINING FE 3' 2 HEM 1 1 CAB . F15L_polypeptide 65 CYS SG . 'PROTOPORPHYRIN IX CONTAINING FE 3' 1 CAB CAB 18787 1 6 thioether single . 1 F15L_polypeptide 1 CYS 68 68 SG . 4 'PROTOPORPHYRIN IX CONTAINING FE 3' 2 HEM 1 1 CAC . F15L_polypeptide 68 CYS SG . 'PROTOPORPHYRIN IX CONTAINING FE 3' 1 CAC CAC 18787 1 7 coordination single . 1 F15L_polypeptide 1 HIS 17 17 NE2 . 2 'PROTOPORPHYRIN IX CONTAINING FE 1' 2 HEM 1 1 FE . F15L_polypeptide 17 HIS NE2 . 'PROTOPORPHYRIN IX CONTAINING FE 1' 1 FE2+ FE2+ 18787 1 8 coordination single . 1 F15L_polypeptide 1 HIS 31 31 NE2 . 2 'PROTOPORPHYRIN IX CONTAINING FE 1' 2 HEM 1 1 FE . F15L_polypeptide 31 HIS NE2 . 'PROTOPORPHYRIN IX CONTAINING FE 1' 1 FE2+ FE2+ 18787 1 9 coordination single . 1 F15L_polypeptide 1 HIS 20 20 NE2 . 3 'PROTOPORPHYRIN IX CONTAINING FE 2' 2 HEM 1 1 FE . F15L_polypeptide 20 HIS NE2 . 'PROTOPORPHYRIN IX CONTAINING FE 2' 1 FE2+ FE2+ 18787 1 10 coordination single . 1 F15L_polypeptide 1 HIS 55 55 NE2 . 3 'PROTOPORPHYRIN IX CONTAINING FE 2' 2 HEM 1 1 FE . F15L_polypeptide 55 HIS NE2 . 'PROTOPORPHYRIN IX CONTAINING FE 2' 1 FE2+ FE2+ 18787 1 11 coordination single . 1 F15L_polypeptide 1 HIS 47 47 NE2 . 4 'PROTOPORPHYRIN IX CONTAINING FE 3' 2 HEM 1 1 FE . F15L_polypeptide 47 HIS NE2 . 'PROTOPORPHYRIN IX CONTAINING FE 3' 1 FE2+ FE2+ 18787 1 12 coordination single . 1 F15L_polypeptide 1 HIS 69 69 NE2 . 4 'PROTOPORPHYRIN IX CONTAINING FE 3' 2 HEM 1 1 FE . F15L_polypeptide 69 HIS NE2 . 'PROTOPORPHYRIN IX CONTAINING FE 3' 1 FE2+ FE2+ 18787 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_F15L_polypeptide _Entity.Sf_category entity _Entity.Sf_framecode F15L_polypeptide _Entity.Entry_ID 18787 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name F15L_polypeptide _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 ; ADDIVLKAKNGDVKLPHKAH QKAVPDCKKCHEKGPGKIEG FGKEMAHGKGCKGCHEEMKK GPTKCGECHKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7714.178 _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 16842 . PpcA_backbone . . . . . 100.00 71 98.59 98.59 7.90e-39 . . . . 18787 1 2 no PDB 1OS6 . "Cytochrome C7 (Ppca) From Geobacter Sulfurreducens" . . . . . 100.00 71 98.59 98.59 7.90e-39 . . . . 18787 1 3 no PDB 2LDO . "Solution Structure Of Triheme Cytochrome Ppca From Geobacter Sulfurreducens Reveals The Structural Origin Of The Redox-Bohr Eff" . . . . . 100.00 71 98.59 98.59 7.90e-39 . . . . 18787 1 4 no PDB 2LZZ . "Solution Structure Of A Mutant Of The Triheme Cytochrome Ppca From Geobacter Sulfurreducens Sheds Light On The Role Of The Cons" . . . . . 100.00 71 100.00 100.00 2.72e-39 . . . . 18787 1 5 no PDB 3SEL . "Ppca M58n Mutant" . . . . . 100.00 71 97.18 97.18 8.09e-38 . . . . 18787 1 6 no PDB 3SJ0 . "Ppca Mutant M58s" . . . . . 100.00 71 97.18 97.18 5.84e-38 . . . . 18787 1 7 no PDB 3SJ1 . "Ppca M58d Mutant" . . . . . 100.00 71 97.18 97.18 1.45e-37 . . . . 18787 1 8 no PDB 3SJ4 . "Ppca Mutant M58k" . . . . . 100.00 71 97.18 97.18 9.73e-38 . . . . 18787 1 9 no PDB 4HAJ . "Crystal Structure Of Ppca K9e Mutant" . . . . . 100.00 71 97.18 98.59 1.89e-38 . . . . 18787 1 10 no PDB 4HB6 . "Crystal Structure Of Ppca K22e Mutant" . . . . . 100.00 71 97.18 98.59 1.89e-38 . . . . 18787 1 11 no PDB 4HB8 . "Crystal Structure Of Ppca K22q Mutant" . . . . . 100.00 71 97.18 98.59 1.50e-38 . . . . 18787 1 12 no PDB 4HBF . "Crystal Structure Of Ppca V13a Mutant" . . . . . 100.00 71 97.18 97.18 2.94e-38 . . . . 18787 1 13 no PDB 4HC3 . "Crystal Structure Of Ppca V13t Mutant" . . . . . 100.00 71 97.18 97.18 2.34e-38 . . . . 18787 1 14 no PDB 4HDL . "Crystal Structure Of Ppca F15l Mutant" . . . . . 100.00 71 100.00 100.00 2.72e-39 . . . . 18787 1 15 no GB AAN40982 . "PpcA [Geobacter sulfurreducens]" . . . . . 100.00 91 98.59 98.59 1.67e-39 . . . . 18787 1 16 no GB AAR33943 . "cytochrome c [Geobacter sulfurreducens PCA]" . . . . . 100.00 91 98.59 98.59 1.67e-39 . . . . 18787 1 17 no GB ADI83454 . "cytochrome c, 3 heme-binding sites [Geobacter sulfurreducens KN400]" . . . . . 100.00 91 98.59 98.59 1.67e-39 . . . . 18787 1 18 no GB AJY70365 . "cytochrome C [Geobacter sulfurreducens]" . . . . . 100.00 91 98.59 98.59 1.67e-39 . . . . 18787 1 19 no REF NP_951670 . "cytochrome c [Geobacter sulfurreducens PCA]" . . . . . 100.00 91 98.59 98.59 1.67e-39 . . . . 18787 1 20 no REF WP_010941274 . "cytochrome C [Geobacter sulfurreducens]" . . . . . 100.00 91 98.59 98.59 1.67e-39 . . . . 18787 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 1 ALA . 18787 1 2 2 ASP . 18787 1 3 3 ASP . 18787 1 4 4 ILE . 18787 1 5 5 VAL . 18787 1 6 6 LEU . 18787 1 7 7 LYS . 18787 1 8 8 ALA . 18787 1 9 9 LYS . 18787 1 10 10 ASN . 18787 1 11 11 GLY . 18787 1 12 12 ASP . 18787 1 13 13 VAL . 18787 1 14 14 LYS . 18787 1 15 15 LEU . 18787 1 16 16 PRO . 18787 1 17 17 HIS . 18787 1 18 18 LYS . 18787 1 19 19 ALA . 18787 1 20 20 HIS . 18787 1 21 21 GLN . 18787 1 22 22 LYS . 18787 1 23 23 ALA . 18787 1 24 24 VAL . 18787 1 25 25 PRO . 18787 1 26 26 ASP . 18787 1 27 27 CYS . 18787 1 28 28 LYS . 18787 1 29 29 LYS . 18787 1 30 30 CYS . 18787 1 31 31 HIS . 18787 1 32 32 GLU . 18787 1 33 33 LYS . 18787 1 34 34 GLY . 18787 1 35 35 PRO . 18787 1 36 36 GLY . 18787 1 37 37 LYS . 18787 1 38 38 ILE . 18787 1 39 39 GLU . 18787 1 40 40 GLY . 18787 1 41 41 PHE . 18787 1 42 42 GLY . 18787 1 43 43 LYS . 18787 1 44 44 GLU . 18787 1 45 45 MET . 18787 1 46 46 ALA . 18787 1 47 47 HIS . 18787 1 48 48 GLY . 18787 1 49 49 LYS . 18787 1 50 50 GLY . 18787 1 51 51 CYS . 18787 1 52 52 LYS . 18787 1 53 53 GLY . 18787 1 54 54 CYS . 18787 1 55 55 HIS . 18787 1 56 56 GLU . 18787 1 57 57 GLU . 18787 1 58 58 MET . 18787 1 59 59 LYS . 18787 1 60 60 LYS . 18787 1 61 61 GLY . 18787 1 62 62 PRO . 18787 1 63 63 THR . 18787 1 64 64 LYS . 18787 1 65 65 CYS . 18787 1 66 66 GLY . 18787 1 67 67 GLU . 18787 1 68 68 CYS . 18787 1 69 69 HIS . 18787 1 70 70 LYS . 18787 1 71 71 LYS . 18787 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 . ALA 1 1 18787 1 . ASP 2 2 18787 1 . ASP 3 3 18787 1 . ILE 4 4 18787 1 . VAL 5 5 18787 1 . LEU 6 6 18787 1 . LYS 7 7 18787 1 . ALA 8 8 18787 1 . LYS 9 9 18787 1 . ASN 10 10 18787 1 . GLY 11 11 18787 1 . ASP 12 12 18787 1 . VAL 13 13 18787 1 . LYS 14 14 18787 1 . LEU 15 15 18787 1 . PRO 16 16 18787 1 . HIS 17 17 18787 1 . LYS 18 18 18787 1 . ALA 19 19 18787 1 . HIS 20 20 18787 1 . GLN 21 21 18787 1 . LYS 22 22 18787 1 . ALA 23 23 18787 1 . VAL 24 24 18787 1 . PRO 25 25 18787 1 . ASP 26 26 18787 1 . CYS 27 27 18787 1 . LYS 28 28 18787 1 . LYS 29 29 18787 1 . CYS 30 30 18787 1 . HIS 31 31 18787 1 . GLU 32 32 18787 1 . LYS 33 33 18787 1 . GLY 34 34 18787 1 . PRO 35 35 18787 1 . GLY 36 36 18787 1 . LYS 37 37 18787 1 . ILE 38 38 18787 1 . GLU 39 39 18787 1 . GLY 40 40 18787 1 . PHE 41 41 18787 1 . GLY 42 42 18787 1 . LYS 43 43 18787 1 . GLU 44 44 18787 1 . MET 45 45 18787 1 . ALA 46 46 18787 1 . HIS 47 47 18787 1 . GLY 48 48 18787 1 . LYS 49 49 18787 1 . GLY 50 50 18787 1 . CYS 51 51 18787 1 . LYS 52 52 18787 1 . GLY 53 53 18787 1 . CYS 54 54 18787 1 . HIS 55 55 18787 1 . GLU 56 56 18787 1 . GLU 57 57 18787 1 . MET 58 58 18787 1 . LYS 59 59 18787 1 . LYS 60 60 18787 1 . GLY 61 61 18787 1 . PRO 62 62 18787 1 . THR 63 63 18787 1 . LYS 64 64 18787 1 . CYS 65 65 18787 1 . GLY 66 66 18787 1 . GLU 67 67 18787 1 . CYS 68 68 18787 1 . HIS 69 69 18787 1 . LYS 70 70 18787 1 . LYS 71 71 18787 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 18787 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name 'PROTOPORPHYRIN IX CONTAINING FE' _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 HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 616.487 _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 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 18787 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 18787 2 HEM 'Three letter code' 18787 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEM $chem_comp_HEM 18787 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 HEM C1A 18787 2 2 1 HEM C1B 18787 2 3 1 HEM C1C 18787 2 4 1 HEM C1D 18787 2 5 1 HEM C2A 18787 2 6 1 HEM C2B 18787 2 7 1 HEM C2C 18787 2 8 1 HEM C2D 18787 2 9 1 HEM C3A 18787 2 10 1 HEM C3B 18787 2 11 1 HEM C3C 18787 2 12 1 HEM C3D 18787 2 13 1 HEM C4A 18787 2 14 1 HEM C4B 18787 2 15 1 HEM C4C 18787 2 16 1 HEM C4D 18787 2 17 1 HEM CAA 18787 2 18 1 HEM CAB 18787 2 19 1 HEM CAC 18787 2 20 1 HEM CAD 18787 2 21 1 HEM CBA 18787 2 22 1 HEM CBB 18787 2 23 1 HEM CBC 18787 2 24 1 HEM CBD 18787 2 25 1 HEM CGA 18787 2 26 1 HEM CGD 18787 2 27 1 HEM CHA 18787 2 28 1 HEM CHB 18787 2 29 1 HEM CHC 18787 2 30 1 HEM CHD 18787 2 31 1 HEM CMA 18787 2 32 1 HEM CMB 18787 2 33 1 HEM CMC 18787 2 34 1 HEM CMD 18787 2 35 1 HEM FE 18787 2 36 1 HEM H2A 18787 2 37 1 HEM H2D 18787 2 38 1 HEM HAA 18787 2 39 1 HEM HAAA 18787 2 40 1 HEM HAB 18787 2 41 1 HEM HAC 18787 2 42 1 HEM HAD 18787 2 43 1 HEM HADA 18787 2 44 1 HEM HBA 18787 2 45 1 HEM HBAA 18787 2 46 1 HEM HBB 18787 2 47 1 HEM HBBA 18787 2 48 1 HEM HBC 18787 2 49 1 HEM HBCA 18787 2 50 1 HEM HBD 18787 2 51 1 HEM HBDA 18787 2 52 1 HEM HHA 18787 2 53 1 HEM HHB 18787 2 54 1 HEM HHC 18787 2 55 1 HEM HHD 18787 2 56 1 HEM HMA 18787 2 57 1 HEM HMAA 18787 2 58 1 HEM HMAB 18787 2 59 1 HEM HMB 18787 2 60 1 HEM HMBA 18787 2 61 1 HEM HMBB 18787 2 62 1 HEM HMC 18787 2 63 1 HEM HMCA 18787 2 64 1 HEM HMCB 18787 2 65 1 HEM HMD 18787 2 66 1 HEM HMDA 18787 2 67 1 HEM HMDB 18787 2 68 1 HEM NA 18787 2 69 1 HEM NB 18787 2 70 1 HEM NC 18787 2 71 1 HEM ND 18787 2 72 1 HEM O1A 18787 2 73 1 HEM O1D 18787 2 74 1 HEM O2A 18787 2 75 1 HEM O2D 18787 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18787 _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 $F15L_polypeptide . 35554 organism . 'Geobacter sulfurreducens' d-proteobacteria . . Bacteria . Geobacter sulfurreducens DL1 . . . . . . . . . . . . . . . GSU0612 . . . . 18787 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 18787 _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 $F15L_polypeptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pCK32 . . . . . . 18787 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 18787 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C34H34N4O4/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/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- _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 HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _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 . _Chem_comp.Model_coordinates_db_code 3IA3 _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 Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 18787 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 18787 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 18787 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 18787 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 18787 HEM InChI=1S/C34H34N4O4/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/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 18787 HEM O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 18787 HEM 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'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 18787 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 18787 HEM 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 CHA CHA CHA CHA . C . . N 0 . . . 1 yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 18787 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 18787 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 18787 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 18787 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 18787 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 18787 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 18787 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 18787 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 18787 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 18787 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 18787 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 18787 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 18787 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 18787 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 18787 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 18787 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 18787 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 18787 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 18787 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 18787 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 18787 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 18787 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 18787 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 18787 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 18787 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 18787 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 18787 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 18787 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 18787 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 18787 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 18787 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 18787 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 18787 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 18787 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 18787 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 18787 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 18787 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 18787 HEM NA NA NA NA . N . . N 0 . . . 1 yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 18787 HEM NB NB NB NB . N . . N 0 . . . 1 yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 18787 HEM NC NC NC NC . N . . N 0 . . . 1 yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 18787 HEM ND ND ND ND . N . . N 0 . . . 1 yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 18787 HEM FE FE FE FE . FE . . S 0 . . . 0 no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 18787 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 18787 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 18787 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 18787 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 18787 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 18787 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 18787 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 18787 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 18787 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 18787 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 18787 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 18787 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 18787 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 18787 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 18787 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 18787 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 18787 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 18787 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 18787 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 18787 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 18787 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 18787 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 18787 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 18787 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 18787 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 18787 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 18787 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 18787 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 18787 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 18787 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 18787 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 18787 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 18787 HEM 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 CHA C1A yes N 1 . 18787 HEM 2 . DOUB CHA C4D yes N 2 . 18787 HEM 3 . SING CHA HHA no N 3 . 18787 HEM 4 . SING CHB C4A yes N 4 . 18787 HEM 5 . DOUB CHB C1B yes N 5 . 18787 HEM 6 . SING CHB HHB no N 6 . 18787 HEM 7 . SING CHC C4B yes N 7 . 18787 HEM 8 . DOUB CHC C1C yes N 8 . 18787 HEM 9 . SING CHC HHC no N 9 . 18787 HEM 10 . DOUB CHD C4C yes N 10 . 18787 HEM 11 . SING CHD C1D yes N 11 . 18787 HEM 12 . SING CHD HHD no N 12 . 18787 HEM 13 . DOUB C1A C2A yes N 13 . 18787 HEM 14 . SING C1A NA yes N 14 . 18787 HEM 15 . SING C2A C3A yes N 15 . 18787 HEM 16 . SING C2A CAA no N 16 . 18787 HEM 17 . DOUB C3A C4A yes N 17 . 18787 HEM 18 . SING C3A CMA no N 18 . 18787 HEM 19 . SING C4A NA yes N 19 . 18787 HEM 20 . SING CMA HMA no N 20 . 18787 HEM 21 . SING CMA HMAA no N 21 . 18787 HEM 22 . SING CMA HMAB no N 22 . 18787 HEM 23 . SING CAA CBA no N 23 . 18787 HEM 24 . SING CAA HAA no N 24 . 18787 HEM 25 . SING CAA HAAA no N 25 . 18787 HEM 26 . SING CBA CGA no N 26 . 18787 HEM 27 . SING CBA HBA no N 27 . 18787 HEM 28 . SING CBA HBAA no N 28 . 18787 HEM 29 . DOUB CGA O1A no N 29 . 18787 HEM 30 . SING CGA O2A no N 30 . 18787 HEM 31 . SING C1B C2B no N 31 . 18787 HEM 32 . SING C1B NB yes N 32 . 18787 HEM 33 . DOUB C2B C3B yes N 33 . 18787 HEM 34 . SING C2B CMB yes N 34 . 18787 HEM 35 . SING C3B C4B no N 35 . 18787 HEM 36 . SING C3B CAB yes N 36 . 18787 HEM 37 . DOUB C4B NB no N 37 . 18787 HEM 38 . SING CMB HMB yes N 38 . 18787 HEM 39 . SING CMB HMBA no N 39 . 18787 HEM 40 . SING CMB HMBB no N 40 . 18787 HEM 41 . DOUB CAB CBB no N 41 . 18787 HEM 42 . SING CAB HAB no N 42 . 18787 HEM 43 . SING CBB HBB no N 43 . 18787 HEM 44 . SING CBB HBBA no N 44 . 18787 HEM 45 . SING C1C C2C no N 45 . 18787 HEM 46 . SING C1C NC yes N 46 . 18787 HEM 47 . DOUB C2C C3C yes N 47 . 18787 HEM 48 . SING C2C CMC yes N 48 . 18787 HEM 49 . SING C3C C4C no N 49 . 18787 HEM 50 . SING C3C CAC yes N 50 . 18787 HEM 51 . SING C4C NC no N 51 . 18787 HEM 52 . SING CMC HMC yes N 52 . 18787 HEM 53 . SING CMC HMCA no N 53 . 18787 HEM 54 . SING CMC HMCB no N 54 . 18787 HEM 55 . DOUB CAC CBC no N 55 . 18787 HEM 56 . SING CAC HAC no N 56 . 18787 HEM 57 . SING CBC HBC no N 57 . 18787 HEM 58 . SING CBC HBCA no N 58 . 18787 HEM 59 . SING C1D C2D no N 59 . 18787 HEM 60 . DOUB C1D ND yes N 60 . 18787 HEM 61 . DOUB C2D C3D yes N 61 . 18787 HEM 62 . SING C2D CMD yes N 62 . 18787 HEM 63 . SING C3D C4D no N 63 . 18787 HEM 64 . SING C3D CAD yes N 64 . 18787 HEM 65 . SING C4D ND no N 65 . 18787 HEM 66 . SING CMD HMD yes N 66 . 18787 HEM 67 . SING CMD HMDA no N 67 . 18787 HEM 68 . SING CMD HMDB no N 68 . 18787 HEM 69 . SING CAD CBD no N 69 . 18787 HEM 70 . SING CAD HAD no N 70 . 18787 HEM 71 . SING CAD HADA no N 71 . 18787 HEM 72 . SING CBD CGD no N 72 . 18787 HEM 73 . SING CBD HBD no N 73 . 18787 HEM 74 . SING CBD HBDA no N 74 . 18787 HEM 75 . DOUB CGD O1D no N 75 . 18787 HEM 76 . SING CGD O2D no N 76 . 18787 HEM 77 . SING O2A H2A no N 77 . 18787 HEM 78 . SING O2D H2D no N 78 . 18787 HEM 79 . SING FE NA no N 79 . 18787 HEM 80 . SING FE NB no N 80 . 18787 HEM 81 . SING FE NC no N 81 . 18787 HEM 82 . SING FE ND no N 82 . 18787 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18787 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 F15L 'natural abundance' . . 1 $F15L_polypeptide . . 0.4 . . mM . . . . 18787 1 2 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . . . . . 3 . . mM . . . . 18787 1 3 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 18787 1 4 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 18787 1 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18787 1 6 D2O 'natural abundance' . . . . . . 7 . . % . . . . 18787 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18787 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'F15L polypeptide' '[U-100% 15N]' . . 1 $F15L_polypeptide . . 0.4 . . mM . . . . 18787 2 2 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . . . . . 3 . . mM . . . . 18787 2 3 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 18787 2 4 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 18787 2 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18787 2 6 D2O 'natural abundance' . . . . . . 7 . . % . . . . 18787 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18787 _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 'ionic strength' 100 . mM 18787 1 pH 7.1 . pH 18787 1 pressure 1 . atm 18787 1 temperature 298 . K 18787 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 18787 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 45 . mM 18787 2 pH 7.1 . pH 18787 2 pressure 1 . atm 18787 2 temperature 298 . K 18787 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18787 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18787 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18787 1 processing 18787 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18787 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18787 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18787 2 stop_ save_ save_PARADYANA _Software.Sf_category software _Software.Sf_framecode PARADYANA _Software.Entry_ID 18787 _Software.ID 3 _Software.Name PARADYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Turner, D. L. Brennan, L. Chamberlin, S. G. Louro, R. O. Xavier, A. V.' . . 18787 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 18787 3 refinement 18787 3 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 18787 _Software.ID 4 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 18787 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID superimposition 18787 4 'visual inspection' 18787 4 stop_ save_ save_CING _Software.Sf_category software _Software.Sf_framecode CING _Software.Entry_ID 18787 _Software.ID 5 _Software.Name CING _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister' . . 18787 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID validation 18787 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18787 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18787 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 18787 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 18787 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18787 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18787 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18787 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18787 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18787 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.81 internal direct 1 . . . . . . . . . 18787 1 N 15 water protons . . . . ppm 4.81 internal indirect 0.101329118 . . . . . . . . . 18787 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18787 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18787 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 3.780 0.004 . 1 . . . A 1 ALA HA . 18787 1 2 . 1 1 1 1 ALA HB1 H 1 1.255 0.004 . 1 . . . A 1 ALA HB1 . 18787 1 3 . 1 1 1 1 ALA HB2 H 1 1.255 0.004 . 1 . . . A 1 ALA HB2 . 18787 1 4 . 1 1 1 1 ALA HB3 H 1 1.255 0.004 . 1 . . . A 1 ALA HB3 . 18787 1 5 . 1 1 2 2 ASP HA H 1 4.814 0.002 . 1 . . . A 2 ASP HA . 18787 1 6 . 1 1 2 2 ASP HB2 H 1 3.855 0.002 . 1 . . . A 2 ASP HB2 . 18787 1 7 . 1 1 2 2 ASP HB3 H 1 2.267 0.004 . 1 . . . A 2 ASP HB3 . 18787 1 8 . 1 1 3 3 ASP H H 1 7.358 0.004 . 1 . . . A 3 ASP H . 18787 1 9 . 1 1 3 3 ASP HA H 1 4.773 0.001 . 1 . . . A 3 ASP HA . 18787 1 10 . 1 1 3 3 ASP HB2 H 1 2.025 0.005 . 1 . . . A 3 ASP HB2 . 18787 1 11 . 1 1 3 3 ASP HB3 H 1 2.099 0.003 . 1 . . . A 3 ASP HB3 . 18787 1 12 . 1 1 3 3 ASP N N 15 117.096 0.000 . 1 . . . A 3 ASP N . 18787 1 13 . 1 1 4 4 ILE H H 1 8.157 0.005 . 1 . . . A 4 ILE H . 18787 1 14 . 1 1 4 4 ILE HA H 1 3.950 0.003 . 1 . . . A 4 ILE HA . 18787 1 15 . 1 1 4 4 ILE HB H 1 1.007 0.003 . 1 . . . A 4 ILE HB . 18787 1 16 . 1 1 4 4 ILE HG12 H 1 0.147 0.008 . 1 . . . A 4 ILE HG12 . 18787 1 17 . 1 1 4 4 ILE HG13 H 1 -0.018 0.005 . 1 . . . A 4 ILE HG13 . 18787 1 18 . 1 1 4 4 ILE HG21 H 1 0.831 0.004 . 1 . . . A 4 ILE QG2 . 18787 1 19 . 1 1 4 4 ILE HG22 H 1 0.831 0.004 . 1 . . . A 4 ILE QG2 . 18787 1 20 . 1 1 4 4 ILE HG23 H 1 0.831 0.004 . 1 . . . A 4 ILE HG23 . 18787 1 21 . 1 1 4 4 ILE HD11 H 1 -0.893 0.003 . 1 . . . A 4 ILE HD11 . 18787 1 22 . 1 1 4 4 ILE HD12 H 1 -0.893 0.003 . 1 . . . A 4 ILE QD1 . 18787 1 23 . 1 1 4 4 ILE HD13 H 1 -0.893 0.003 . 1 . . . A 4 ILE QD1 . 18787 1 24 . 1 1 4 4 ILE N N 15 121.741 0.000 . 1 . . . A 4 ILE N . 18787 1 25 . 1 1 5 5 VAL H H 1 8.678 0.003 . 1 . . . A 5 VAL H . 18787 1 26 . 1 1 5 5 VAL HA H 1 4.333 0.006 . 1 . . . A 5 VAL HA . 18787 1 27 . 1 1 5 5 VAL HB H 1 1.952 0.006 . 1 . . . A 5 VAL HB . 18787 1 28 . 1 1 5 5 VAL HG11 H 1 0.752 0.004 . 1 . . . A 5 VAL QG1 . 18787 1 29 . 1 1 5 5 VAL HG12 H 1 0.752 0.004 . 1 . . . A 5 VAL QG1 . 18787 1 30 . 1 1 5 5 VAL HG13 H 1 0.752 0.004 . 1 . . . A 5 VAL HG13 . 18787 1 31 . 1 1 5 5 VAL HG21 H 1 0.828 0.002 . 1 . . . A 5 VAL HG21 . 18787 1 32 . 1 1 5 5 VAL HG22 H 1 0.828 0.002 . 1 . . . A 5 VAL QG2 . 18787 1 33 . 1 1 5 5 VAL HG23 H 1 0.828 0.002 . 1 . . . A 5 VAL QG2 . 18787 1 34 . 1 1 5 5 VAL N N 15 127.721 0.000 . 1 . . . A 5 VAL N . 18787 1 35 . 1 1 6 6 LEU H H 1 9.644 0.002 . 1 . . . A 6 LEU H . 18787 1 36 . 1 1 6 6 LEU HA H 1 4.965 0.005 . 1 . . . A 6 LEU HA . 18787 1 37 . 1 1 6 6 LEU HB2 H 1 2.602 0.003 . 1 . . . A 6 LEU HB2 . 18787 1 38 . 1 1 6 6 LEU HB3 H 1 2.256 0.004 . 1 . . . A 6 LEU HB3 . 18787 1 39 . 1 1 6 6 LEU HG H 1 2.169 0.006 . 1 . . . A 6 LEU HG . 18787 1 40 . 1 1 6 6 LEU HD11 H 1 1.819 0.003 . 1 . . . A 6 LEU QD1 . 18787 1 41 . 1 1 6 6 LEU HD12 H 1 1.819 0.003 . 1 . . . A 6 LEU QD1 . 18787 1 42 . 1 1 6 6 LEU HD13 H 1 1.819 0.003 . 1 . . . A 6 LEU HD13 . 18787 1 43 . 1 1 6 6 LEU HD21 H 1 1.485 0.005 . 1 . . . A 6 LEU HD21 . 18787 1 44 . 1 1 6 6 LEU HD22 H 1 1.485 0.005 . 1 . . . A 6 LEU QD2 . 18787 1 45 . 1 1 6 6 LEU HD23 H 1 1.485 0.005 . 1 . . . A 6 LEU QD2 . 18787 1 46 . 1 1 6 6 LEU N N 15 133.376 0.000 . 1 . . . A 6 LEU N . 18787 1 47 . 1 1 7 7 LYS H H 1 8.600 0.003 . 1 . . . A 7 LYS H . 18787 1 48 . 1 1 7 7 LYS HA H 1 4.295 0.003 . 1 . . . A 7 LYS HA . 18787 1 49 . 1 1 7 7 LYS HB2 H 1 1.797 0.003 . 1 . . . A 7 LYS HB2 . 18787 1 50 . 1 1 7 7 LYS HB3 H 1 1.914 0.004 . 1 . . . A 7 LYS HB3 . 18787 1 51 . 1 1 7 7 LYS HG2 H 1 1.533 0.004 . 1 . . . A 7 LYS HG2 . 18787 1 52 . 1 1 7 7 LYS HG3 H 1 1.651 0.003 . 1 . . . A 7 LYS HG3 . 18787 1 53 . 1 1 7 7 LYS HD2 H 1 1.709 0.002 . 1 . . . A 7 LYS HD2 . 18787 1 54 . 1 1 7 7 LYS HD3 H 1 1.777 0.001 . 1 . . . A 7 LYS HD3 . 18787 1 55 . 1 1 7 7 LYS N N 15 123.987 0.000 . 1 . . . A 7 LYS N . 18787 1 56 . 1 1 8 8 ALA H H 1 8.640 0.003 . 1 . . . A 8 ALA H . 18787 1 57 . 1 1 8 8 ALA HA H 1 4.885 0.005 . 1 . . . A 8 ALA HA . 18787 1 58 . 1 1 8 8 ALA HB1 H 1 0.885 0.002 . 1 . . . A 8 ALA HB1 . 18787 1 59 . 1 1 8 8 ALA HB2 H 1 0.885 0.002 . 1 . . . A 8 ALA HB2 . 18787 1 60 . 1 1 8 8 ALA HB3 H 1 0.885 0.002 . 1 . . . A 8 ALA HB3 . 18787 1 61 . 1 1 8 8 ALA N N 15 124.059 0.000 . 1 . . . A 8 ALA N . 18787 1 62 . 1 1 9 9 LYS H H 1 10.291 0.004 . 1 . . . A 9 LYS H . 18787 1 63 . 1 1 9 9 LYS HA H 1 4.010 0.003 . 1 . . . A 9 LYS HA . 18787 1 64 . 1 1 9 9 LYS HB2 H 1 1.919 0.002 . 1 . . . A 9 LYS HB2 . 18787 1 65 . 1 1 9 9 LYS HB3 H 1 1.894 0.002 . 1 . . . A 9 LYS HB3 . 18787 1 66 . 1 1 9 9 LYS HG2 H 1 1.600 0.002 . 1 . . . A 9 LYS HG2 . 18787 1 67 . 1 1 9 9 LYS N N 15 125.221 0.000 . 1 . . . A 9 LYS N . 18787 1 68 . 1 1 10 10 ASN H H 1 8.848 0.002 . 1 . . . A 10 ASN H . 18787 1 69 . 1 1 10 10 ASN HA H 1 4.291 0.004 . 1 . . . A 10 ASN HA . 18787 1 70 . 1 1 10 10 ASN HB2 H 1 1.868 0.004 . 1 . . . A 10 ASN HB2 . 18787 1 71 . 1 1 10 10 ASN HB3 H 1 2.138 0.004 . 1 . . . A 10 ASN HB3 . 18787 1 72 . 1 1 10 10 ASN HD21 H 1 1.127 0.010 . 1 . . . A 10 ASN HD21 . 18787 1 73 . 1 1 10 10 ASN HD22 H 1 5.424 0.003 . 1 . . . A 10 ASN HD22 . 18787 1 74 . 1 1 10 10 ASN N N 15 114.013 0.000 . 1 . . . A 10 ASN N . 18787 1 75 . 1 1 10 10 ASN ND2 N 15 108.979 0.024 . 1 . . . A 10 ASN ND2 . 18787 1 76 . 1 1 11 11 GLY H H 1 6.961 0.004 . 1 . . . A 11 GLY H . 18787 1 77 . 1 1 11 11 GLY HA2 H 1 3.464 0.002 . 1 . . . A 11 GLY HA2 . 18787 1 78 . 1 1 11 11 GLY HA3 H 1 3.095 0.004 . 1 . . . A 11 GLY HA3 . 18787 1 79 . 1 1 11 11 GLY N N 15 110.695 0.000 . 1 . . . A 11 GLY N . 18787 1 80 . 1 1 12 12 ASP H H 1 8.062 0.003 . 1 . . . A 12 ASP H . 18787 1 81 . 1 1 12 12 ASP HA H 1 4.310 0.004 . 1 . . . A 12 ASP HA . 18787 1 82 . 1 1 12 12 ASP HB2 H 1 2.366 0.005 . 1 . . . A 12 ASP HB2 . 18787 1 83 . 1 1 12 12 ASP HB3 H 1 2.288 0.005 . 1 . . . A 12 ASP HB3 . 18787 1 84 . 1 1 12 12 ASP N N 15 129.394 0.000 . 1 . . . A 12 ASP N . 18787 1 85 . 1 1 13 13 VAL H H 1 8.586 0.004 . 1 . . . A 13 VAL H . 18787 1 86 . 1 1 13 13 VAL HA H 1 4.182 0.002 . 1 . . . A 13 VAL HA . 18787 1 87 . 1 1 13 13 VAL HB H 1 2.314 0.006 . 1 . . . A 13 VAL HB . 18787 1 88 . 1 1 13 13 VAL HG11 H 1 1.566 0.002 . 1 . . . A 13 VAL QG1 . 18787 1 89 . 1 1 13 13 VAL HG12 H 1 1.566 0.002 . 1 . . . A 13 VAL QG1 . 18787 1 90 . 1 1 13 13 VAL HG13 H 1 1.566 0.002 . 1 . . . A 13 VAL HG13 . 18787 1 91 . 1 1 13 13 VAL HG21 H 1 -0.891 0.002 . 1 . . . A 13 VAL HG21 . 18787 1 92 . 1 1 13 13 VAL HG22 H 1 -0.891 0.002 . 1 . . . A 13 VAL QG2 . 18787 1 93 . 1 1 13 13 VAL HG23 H 1 -0.891 0.002 . 1 . . . A 13 VAL QG2 . 18787 1 94 . 1 1 13 13 VAL N N 15 121.995 0.000 . 1 . . . A 13 VAL N . 18787 1 95 . 1 1 14 14 LYS H H 1 9.015 0.004 . 1 . . . A 14 LYS H . 18787 1 96 . 1 1 14 14 LYS HA H 1 4.757 0.002 . 1 . . . A 14 LYS HA . 18787 1 97 . 1 1 14 14 LYS HB2 H 1 1.695 0.004 . 1 . . . A 14 LYS HB2 . 18787 1 98 . 1 1 14 14 LYS HB3 H 1 1.851 0.006 . 1 . . . A 14 LYS HB3 . 18787 1 99 . 1 1 14 14 LYS HG2 H 1 0.993 0.005 . 1 . . . A 14 LYS HG2 . 18787 1 100 . 1 1 14 14 LYS HG3 H 1 1.175 0.004 . 1 . . . A 14 LYS HG3 . 18787 1 101 . 1 1 14 14 LYS HD2 H 1 1.862 0.002 . 1 . . . A 14 LYS HD2 . 18787 1 102 . 1 1 14 14 LYS N N 15 129.052 0.000 . 1 . . . A 14 LYS N . 18787 1 103 . 1 1 15 15 LEU H H 1 9.237 0.003 . 1 . . . A 15 LEU H . 18787 1 104 . 1 1 15 15 LEU HA H 1 4.734 0.004 . 1 . . . A 15 LEU HA . 18787 1 105 . 1 1 15 15 LEU HB2 H 1 1.437 0.004 . 1 . . . A 15 LEU HB2 . 18787 1 106 . 1 1 15 15 LEU HB3 H 1 1.834 0.005 . 1 . . . A 15 LEU HB3 . 18787 1 107 . 1 1 15 15 LEU HG H 1 -0.362 0.004 . 1 . . . A 15 LEU HG . 18787 1 108 . 1 1 15 15 LEU HD11 H 1 -1.315 0.003 . 1 . . . A 15 LEU QD1 . 18787 1 109 . 1 1 15 15 LEU HD12 H 1 -1.315 0.003 . 1 . . . A 15 LEU QD1 . 18787 1 110 . 1 1 15 15 LEU HD13 H 1 -1.315 0.003 . 1 . . . A 15 LEU HD13 . 18787 1 111 . 1 1 15 15 LEU HD21 H 1 0.142 0.003 . 1 . . . A 15 LEU HD21 . 18787 1 112 . 1 1 15 15 LEU HD22 H 1 0.142 0.003 . 1 . . . A 15 LEU QD2 . 18787 1 113 . 1 1 15 15 LEU HD23 H 1 0.142 0.003 . 1 . . . A 15 LEU QD2 . 18787 1 114 . 1 1 15 15 LEU N N 15 128.888 0.000 . 1 . . . A 15 LEU N . 18787 1 115 . 1 1 16 16 PRO HA H 1 4.837 0.003 . 1 . . . A 16 PRO HA . 18787 1 116 . 1 1 16 16 PRO HB2 H 1 1.726 0.003 . 1 . . . A 16 PRO HB2 . 18787 1 117 . 1 1 16 16 PRO HB3 H 1 1.774 0.004 . 1 . . . A 16 PRO HB3 . 18787 1 118 . 1 1 16 16 PRO HG2 H 1 1.112 0.005 . 1 . . . A 16 PRO HG2 . 18787 1 119 . 1 1 16 16 PRO HG3 H 1 1.880 0.004 . 1 . . . A 16 PRO HG3 . 18787 1 120 . 1 1 16 16 PRO HD2 H 1 2.385 0.004 . 1 . . . A 16 PRO HD2 . 18787 1 121 . 1 1 16 16 PRO HD3 H 1 4.409 0.003 . 1 . . . A 16 PRO HD3 . 18787 1 122 . 1 1 17 17 HIS H H 1 7.135 0.002 . 1 . . . A 17 HIS H . 18787 1 123 . 1 1 17 17 HIS HA H 1 1.649 0.005 . 1 . . . A 17 HIS HA . 18787 1 124 . 1 1 17 17 HIS HB2 H 1 0.789 0.005 . 1 . . . A 17 HIS HB2 . 18787 1 125 . 1 1 17 17 HIS HB3 H 1 1.424 0.005 . 1 . . . A 17 HIS HB3 . 18787 1 126 . 1 1 17 17 HIS HD1 H 1 8.713 0.004 . 1 . . . A 17 HIS HD1 . 18787 1 127 . 1 1 17 17 HIS HD2 H 1 0.514 0.003 . 1 . . . A 17 HIS HD2 . 18787 1 128 . 1 1 17 17 HIS HE1 H 1 1.173 0.002 . 1 . . . A 17 HIS HE1 . 18787 1 129 . 1 1 17 17 HIS N N 15 132.791 0.000 . 1 . . . A 17 HIS N . 18787 1 130 . 1 1 17 17 HIS ND1 N 15 166.378 0.000 . 1 . . . A 17 HIS ND1 . 18787 1 131 . 1 1 18 18 LYS H H 1 7.446 0.003 . 1 . . . A 18 LYS H . 18787 1 132 . 1 1 18 18 LYS HA H 1 2.956 0.002 . 1 . . . A 18 LYS HA . 18787 1 133 . 1 1 18 18 LYS HB2 H 1 1.125 0.002 . 1 . . . A 18 LYS HB2 . 18787 1 134 . 1 1 18 18 LYS HB3 H 1 1.297 0.004 . 1 . . . A 18 LYS HB3 . 18787 1 135 . 1 1 18 18 LYS HG2 H 1 0.812 0.003 . 1 . . . A 18 LYS HG2 . 18787 1 136 . 1 1 18 18 LYS HG3 H 1 0.868 0.001 . 1 . . . A 18 LYS HG3 . 18787 1 137 . 1 1 18 18 LYS HE2 H 1 2.576 0.003 . 1 . . . A 18 LYS HE2 . 18787 1 138 . 1 1 18 18 LYS N N 15 119.290 0.000 . 1 . . . A 18 LYS N . 18787 1 139 . 1 1 19 19 ALA H H 1 7.305 0.003 . 1 . . . A 19 ALA H . 18787 1 140 . 1 1 19 19 ALA HA H 1 3.485 0.002 . 1 . . . A 19 ALA HA . 18787 1 141 . 1 1 19 19 ALA HB1 H 1 0.775 0.003 . 1 . . . A 19 ALA HB1 . 18787 1 142 . 1 1 19 19 ALA HB2 H 1 0.775 0.003 . 1 . . . A 19 ALA HB2 . 18787 1 143 . 1 1 19 19 ALA HB3 H 1 0.775 0.003 . 1 . . . A 19 ALA HB3 . 18787 1 144 . 1 1 19 19 ALA N N 15 120.287 0.000 . 1 . . . A 19 ALA N . 18787 1 145 . 1 1 20 20 HIS H H 1 6.618 0.002 . 1 . . . A 20 HIS H . 18787 1 146 . 1 1 20 20 HIS HA H 1 2.573 0.003 . 1 . . . A 20 HIS HA . 18787 1 147 . 1 1 20 20 HIS HB2 H 1 1.046 0.004 . 1 . . . A 20 HIS HB2 . 18787 1 148 . 1 1 20 20 HIS HB3 H 1 1.424 0.005 . 1 . . . A 20 HIS HB3 . 18787 1 149 . 1 1 20 20 HIS HD1 H 1 8.255 0.003 . 1 . . . A 20 HIS HD1 . 18787 1 150 . 1 1 20 20 HIS HD2 H 1 1.000 0.003 . 1 . . . A 20 HIS HD2 . 18787 1 151 . 1 1 20 20 HIS HE1 H 1 1.096 0.005 . 1 . . . A 20 HIS HE1 . 18787 1 152 . 1 1 20 20 HIS N N 15 116.668 0.000 . 1 . . . A 20 HIS N . 18787 1 153 . 1 1 20 20 HIS ND1 N 15 161.858 0.000 . 1 . . . A 20 HIS ND1 . 18787 1 154 . 1 1 21 21 GLN H H 1 7.026 0.004 . 1 . . . A 21 GLN H . 18787 1 155 . 1 1 21 21 GLN HA H 1 4.026 0.005 . 1 . . . A 21 GLN HA . 18787 1 156 . 1 1 21 21 GLN HB2 H 1 1.691 0.003 . 1 . . . A 21 GLN HB2 . 18787 1 157 . 1 1 21 21 GLN HB3 H 1 1.480 0.004 . 1 . . . A 21 GLN HB3 . 18787 1 158 . 1 1 21 21 GLN HG2 H 1 0.544 0.003 . 1 . . . A 21 GLN HG2 . 18787 1 159 . 1 1 21 21 GLN HE21 H 1 2.041 0.005 . 1 . . . A 21 GLN HE21 . 18787 1 160 . 1 1 21 21 GLN HE22 H 1 5.082 0.004 . 1 . . . A 21 GLN HE22 . 18787 1 161 . 1 1 21 21 GLN N N 15 117.664 0.000 . 1 . . . A 21 GLN N . 18787 1 162 . 1 1 21 21 GLN NE2 N 15 106.875 0.004 . 1 . . . A 21 GLN NE2 . 18787 1 163 . 1 1 22 22 LYS H H 1 6.749 0.007 . 1 . . . A 22 LYS H . 18787 1 164 . 1 1 22 22 LYS HA H 1 4.013 0.003 . 1 . . . A 22 LYS HA . 18787 1 165 . 1 1 22 22 LYS HB2 H 1 1.575 0.004 . 1 . . . A 22 LYS HB2 . 18787 1 166 . 1 1 22 22 LYS HB3 H 1 1.658 0.004 . 1 . . . A 22 LYS HB3 . 18787 1 167 . 1 1 22 22 LYS HG2 H 1 1.246 0.005 . 1 . . . A 22 LYS HG2 . 18787 1 168 . 1 1 22 22 LYS HG3 H 1 1.328 0.003 . 1 . . . A 22 LYS HG3 . 18787 1 169 . 1 1 22 22 LYS HD2 H 1 1.499 0.002 . 1 . . . A 22 LYS HD2 . 18787 1 170 . 1 1 22 22 LYS HE2 H 1 2.763 0.006 . 1 . . . A 22 LYS HE2 . 18787 1 171 . 1 1 22 22 LYS N N 15 115.540 0.000 . 1 . . . A 22 LYS N . 18787 1 172 . 1 1 23 23 ALA H H 1 7.009 0.005 . 1 . . . A 23 ALA H . 18787 1 173 . 1 1 23 23 ALA HA H 1 4.246 0.003 . 1 . . . A 23 ALA HA . 18787 1 174 . 1 1 23 23 ALA HB1 H 1 1.240 0.003 . 1 . . . A 23 ALA HB1 . 18787 1 175 . 1 1 23 23 ALA HB2 H 1 1.240 0.003 . 1 . . . A 23 ALA HB2 . 18787 1 176 . 1 1 23 23 ALA HB3 H 1 1.240 0.003 . 1 . . . A 23 ALA HB3 . 18787 1 177 . 1 1 23 23 ALA N N 15 120.162 0.000 . 1 . . . A 23 ALA N . 18787 1 178 . 1 1 24 24 VAL H H 1 8.228 0.004 . 1 . . . A 24 VAL H . 18787 1 179 . 1 1 24 24 VAL HA H 1 4.614 0.003 . 1 . . . A 24 VAL HA . 18787 1 180 . 1 1 24 24 VAL HB H 1 2.632 0.003 . 1 . . . A 24 VAL HB . 18787 1 181 . 1 1 24 24 VAL HG11 H 1 1.474 0.003 . 1 . . . A 24 VAL QG1 . 18787 1 182 . 1 1 24 24 VAL HG12 H 1 1.474 0.003 . 1 . . . A 24 VAL QG1 . 18787 1 183 . 1 1 24 24 VAL HG13 H 1 1.474 0.003 . 1 . . . A 24 VAL HG13 . 18787 1 184 . 1 1 24 24 VAL HG21 H 1 1.199 0.002 . 1 . . . A 24 VAL HG21 . 18787 1 185 . 1 1 24 24 VAL HG22 H 1 1.199 0.002 . 1 . . . A 24 VAL QG2 . 18787 1 186 . 1 1 24 24 VAL HG23 H 1 1.199 0.002 . 1 . . . A 24 VAL QG2 . 18787 1 187 . 1 1 24 24 VAL N N 15 120.084 0.000 . 1 . . . A 24 VAL N . 18787 1 188 . 1 1 25 25 PRO HA H 1 4.755 0.000 . 1 . . . A 25 PRO HA . 18787 1 189 . 1 1 25 25 PRO HB2 H 1 2.169 0.004 . 1 . . . A 25 PRO HB2 . 18787 1 190 . 1 1 25 25 PRO HB3 H 1 2.410 0.003 . 1 . . . A 25 PRO HB3 . 18787 1 191 . 1 1 25 25 PRO HG2 H 1 2.107 0.003 . 1 . . . A 25 PRO HG2 . 18787 1 192 . 1 1 25 25 PRO HD2 H 1 3.663 0.003 . 1 . . . A 25 PRO HD2 . 18787 1 193 . 1 1 25 25 PRO HD3 H 1 3.890 0.002 . 1 . . . A 25 PRO HD3 . 18787 1 194 . 1 1 26 26 ASP H H 1 7.790 0.002 . 1 . . . A 26 ASP H . 18787 1 195 . 1 1 26 26 ASP HA H 1 5.084 0.007 . 1 . . . A 26 ASP HA . 18787 1 196 . 1 1 26 26 ASP HB2 H 1 2.795 0.010 . 1 . . . A 26 ASP HB2 . 18787 1 197 . 1 1 26 26 ASP HB3 H 1 2.971 0.005 . 1 . . . A 26 ASP HB3 . 18787 1 198 . 1 1 26 26 ASP N N 15 116.823 0.000 . 1 . . . A 26 ASP N . 18787 1 199 . 1 1 27 27 CYS H H 1 8.561 0.012 . 1 . . . A 27 CYS H . 18787 1 200 . 1 1 27 27 CYS HA H 1 4.955 0.048 . 1 . . . A 27 CYS HA . 18787 1 201 . 1 1 27 27 CYS HB2 H 1 2.562 0.003 . 1 . . . A 27 CYS HB2 . 18787 1 202 . 1 1 27 27 CYS HB3 H 1 2.452 0.008 . 1 . . . A 27 CYS HB3 . 18787 1 203 . 1 1 27 27 CYS N N 15 123.015 0.000 . 1 . . . A 27 CYS N . 18787 1 204 . 1 1 28 28 LYS H H 1 8.139 0.002 . 1 . . . A 28 LYS H . 18787 1 205 . 1 1 28 28 LYS HA H 1 3.517 0.002 . 1 . . . A 28 LYS HA . 18787 1 206 . 1 1 28 28 LYS HB2 H 1 1.252 0.003 . 1 . . . A 28 LYS HB2 . 18787 1 207 . 1 1 28 28 LYS HB3 H 1 1.728 0.003 . 1 . . . A 28 LYS HB3 . 18787 1 208 . 1 1 28 28 LYS HG2 H 1 1.622 0.003 . 1 . . . A 28 LYS HG2 . 18787 1 209 . 1 1 28 28 LYS HG3 H 1 1.337 0.002 . 1 . . . A 28 LYS HG3 . 18787 1 210 . 1 1 28 28 LYS HD2 H 1 1.647 0.003 . 1 . . . A 28 LYS HD2 . 18787 1 211 . 1 1 28 28 LYS HE2 H 1 2.915 0.005 . 1 . . . A 28 LYS HE2 . 18787 1 212 . 1 1 28 28 LYS N N 15 115.314 0.000 . 1 . . . A 28 LYS N . 18787 1 213 . 1 1 29 29 LYS H H 1 7.727 0.004 . 1 . . . A 29 LYS H . 18787 1 214 . 1 1 29 29 LYS HA H 1 4.081 0.003 . 1 . . . A 29 LYS HA . 18787 1 215 . 1 1 29 29 LYS HB2 H 1 1.916 0.001 . 1 . . . A 29 LYS HB2 . 18787 1 216 . 1 1 29 29 LYS HB3 H 1 2.158 0.005 . 1 . . . A 29 LYS HB3 . 18787 1 217 . 1 1 29 29 LYS HG2 H 1 1.822 0.000 . 1 . . . A 29 LYS HG2 . 18787 1 218 . 1 1 29 29 LYS HG3 H 1 2.234 0.005 . 1 . . . A 29 LYS HG3 . 18787 1 219 . 1 1 29 29 LYS HD2 H 1 2.006 0.003 . 1 . . . A 29 LYS HD2 . 18787 1 220 . 1 1 29 29 LYS HD3 H 1 2.077 0.002 . 1 . . . A 29 LYS HD3 . 18787 1 221 . 1 1 29 29 LYS N N 15 118.227 0.000 . 1 . . . A 29 LYS N . 18787 1 222 . 1 1 30 30 CYS H H 1 6.391 0.004 . 1 . . . A 30 CYS H . 18787 1 223 . 1 1 30 30 CYS HA H 1 4.716 0.002 . 1 . . . A 30 CYS HA . 18787 1 224 . 1 1 30 30 CYS HB2 H 1 1.105 0.004 . 1 . . . A 30 CYS HB2 . 18787 1 225 . 1 1 30 30 CYS HB3 H 1 2.203 0.002 . 1 . . . A 30 CYS HB3 . 18787 1 226 . 1 1 30 30 CYS N N 15 111.351 0.000 . 1 . . . A 30 CYS N . 18787 1 227 . 1 1 31 31 HIS H H 1 7.187 0.002 . 1 . . . A 31 HIS H . 18787 1 228 . 1 1 31 31 HIS HA H 1 3.143 0.005 . 1 . . . A 31 HIS HA . 18787 1 229 . 1 1 31 31 HIS HB2 H 1 0.923 0.010 . 1 . . . A 31 HIS HB2 . 18787 1 230 . 1 1 31 31 HIS HB3 H 1 0.861 0.005 . 1 . . . A 31 HIS HB3 . 18787 1 231 . 1 1 31 31 HIS HD1 H 1 8.429 0.003 . 1 . . . A 31 HIS HD1 . 18787 1 232 . 1 1 31 31 HIS HD2 H 1 0.446 0.021 . 1 . . . A 31 HIS HD2 . 18787 1 233 . 1 1 31 31 HIS HE1 H 1 1.310 0.002 . 1 . . . A 31 HIS HE1 . 18787 1 234 . 1 1 31 31 HIS N N 15 118.380 0.000 . 1 . . . A 31 HIS N . 18787 1 235 . 1 1 31 31 HIS ND1 N 15 163.742 0.000 . 1 . . . A 31 HIS ND1 . 18787 1 236 . 1 1 32 32 GLU H H 1 7.993 0.004 . 1 . . . A 32 GLU H . 18787 1 237 . 1 1 32 32 GLU HA H 1 3.742 0.003 . 1 . . . A 32 GLU HA . 18787 1 238 . 1 1 32 32 GLU HB2 H 1 1.753 0.005 . 1 . . . A 32 GLU HB2 . 18787 1 239 . 1 1 32 32 GLU HB3 H 1 1.843 0.028 . 1 . . . A 32 GLU HB3 . 18787 1 240 . 1 1 32 32 GLU HG2 H 1 2.076 0.004 . 1 . . . A 32 GLU HG2 . 18787 1 241 . 1 1 32 32 GLU N N 15 125.425 0.000 . 1 . . . A 32 GLU N . 18787 1 242 . 1 1 33 33 LYS H H 1 8.269 0.003 . 1 . . . A 33 LYS H . 18787 1 243 . 1 1 33 33 LYS HA H 1 4.238 0.004 . 1 . . . A 33 LYS HA . 18787 1 244 . 1 1 33 33 LYS HB2 H 1 1.446 0.005 . 1 . . . A 33 LYS HB2 . 18787 1 245 . 1 1 33 33 LYS HB3 H 1 1.891 0.003 . 1 . . . A 33 LYS HB3 . 18787 1 246 . 1 1 33 33 LYS HG2 H 1 1.198 0.002 . 1 . . . A 33 LYS HG2 . 18787 1 247 . 1 1 33 33 LYS HG3 H 1 1.311 0.002 . 1 . . . A 33 LYS HG3 . 18787 1 248 . 1 1 33 33 LYS HD2 H 1 1.534 0.002 . 1 . . . A 33 LYS HD2 . 18787 1 249 . 1 1 33 33 LYS HE2 H 1 2.869 0.002 . 1 . . . A 33 LYS HE2 . 18787 1 250 . 1 1 33 33 LYS N N 15 114.958 0.000 . 1 . . . A 33 LYS N . 18787 1 251 . 1 1 34 34 GLY H H 1 6.687 0.004 . 1 . . . A 34 GLY H . 18787 1 252 . 1 1 34 34 GLY HA2 H 1 4.031 0.007 . 1 . . . A 34 GLY HA2 . 18787 1 253 . 1 1 34 34 GLY HA3 H 1 3.356 0.005 . 1 . . . A 34 GLY HA3 . 18787 1 254 . 1 1 34 34 GLY N N 15 107.549 0.000 . 1 . . . A 34 GLY N . 18787 1 255 . 1 1 35 35 PRO HA H 1 0.774 0.005 . 1 . . . A 35 PRO HA . 18787 1 256 . 1 1 35 35 PRO HB2 H 1 1.651 0.001 . 1 . . . A 35 PRO HB2 . 18787 1 257 . 1 1 35 35 PRO HB3 H 1 1.669 0.001 . 1 . . . A 35 PRO HB3 . 18787 1 258 . 1 1 35 35 PRO HG2 H 1 1.169 0.006 . 1 . . . A 35 PRO HG2 . 18787 1 259 . 1 1 35 35 PRO HG3 H 1 2.054 0.002 . 1 . . . A 35 PRO HG3 . 18787 1 260 . 1 1 35 35 PRO HD2 H 1 3.115 0.005 . 1 . . . A 35 PRO HD2 . 18787 1 261 . 1 1 35 35 PRO HD3 H 1 3.215 0.006 . 1 . . . A 35 PRO HD3 . 18787 1 262 . 1 1 36 36 GLY H H 1 3.990 0.004 . 1 . . . A 36 GLY H . 18787 1 263 . 1 1 36 36 GLY HA2 H 1 3.992 0.003 . 1 . . . A 36 GLY HA2 . 18787 1 264 . 1 1 36 36 GLY HA3 H 1 3.276 0.013 . 1 . . . A 36 GLY HA3 . 18787 1 265 . 1 1 36 36 GLY N N 15 108.941 0.000 . 1 . . . A 36 GLY N . 18787 1 266 . 1 1 37 37 LYS H H 1 7.939 0.002 . 1 . . . A 37 LYS H . 18787 1 267 . 1 1 37 37 LYS HA H 1 4.080 0.003 . 1 . . . A 37 LYS HA . 18787 1 268 . 1 1 37 37 LYS HB2 H 1 1.681 0.004 . 1 . . . A 37 LYS HB2 . 18787 1 269 . 1 1 37 37 LYS HG2 H 1 1.596 0.005 . 1 . . . A 37 LYS HG2 . 18787 1 270 . 1 1 37 37 LYS HG3 H 1 1.759 0.004 . 1 . . . A 37 LYS HG3 . 18787 1 271 . 1 1 37 37 LYS N N 15 117.153 0.000 . 1 . . . A 37 LYS N . 18787 1 272 . 1 1 38 38 ILE H H 1 10.189 0.005 . 1 . . . A 38 ILE H . 18787 1 273 . 1 1 38 38 ILE HA H 1 3.731 0.004 . 1 . . . A 38 ILE HA . 18787 1 274 . 1 1 38 38 ILE HB H 1 1.593 0.004 . 1 . . . A 38 ILE HB . 18787 1 275 . 1 1 38 38 ILE HG12 H 1 -0.216 0.003 . 1 . . . A 38 ILE HG12 . 18787 1 276 . 1 1 38 38 ILE HG13 H 1 0.625 0.004 . 1 . . . A 38 ILE HG13 . 18787 1 277 . 1 1 38 38 ILE HG21 H 1 0.849 0.003 . 1 . . . A 38 ILE QG2 . 18787 1 278 . 1 1 38 38 ILE HG22 H 1 0.849 0.003 . 1 . . . A 38 ILE QG2 . 18787 1 279 . 1 1 38 38 ILE HG23 H 1 0.849 0.003 . 1 . . . A 38 ILE HG23 . 18787 1 280 . 1 1 38 38 ILE HD11 H 1 -0.560 0.003 . 1 . . . A 38 ILE HD11 . 18787 1 281 . 1 1 38 38 ILE HD12 H 1 -0.560 0.003 . 1 . . . A 38 ILE QD1 . 18787 1 282 . 1 1 38 38 ILE HD13 H 1 -0.560 0.003 . 1 . . . A 38 ILE QD1 . 18787 1 283 . 1 1 38 38 ILE N N 15 128.347 0.000 . 1 . . . A 38 ILE N . 18787 1 284 . 1 1 39 39 GLU H H 1 8.648 0.002 . 1 . . . A 39 GLU H . 18787 1 285 . 1 1 39 39 GLU HA H 1 4.091 0.002 . 1 . . . A 39 GLU HA . 18787 1 286 . 1 1 39 39 GLU HB2 H 1 1.910 0.005 . 1 . . . A 39 GLU HB2 . 18787 1 287 . 1 1 39 39 GLU HG2 H 1 2.206 0.003 . 1 . . . A 39 GLU HG2 . 18787 1 288 . 1 1 39 39 GLU N N 15 130.732 0.000 . 1 . . . A 39 GLU N . 18787 1 289 . 1 1 40 40 GLY H H 1 9.180 0.003 . 1 . . . A 40 GLY H . 18787 1 290 . 1 1 40 40 GLY HA2 H 1 4.110 0.023 . 1 . . . A 40 GLY HA2 . 18787 1 291 . 1 1 40 40 GLY HA3 H 1 3.831 0.002 . 1 . . . A 40 GLY HA3 . 18787 1 292 . 1 1 40 40 GLY N N 15 113.178 0.000 . 1 . . . A 40 GLY N . 18787 1 293 . 1 1 41 41 PHE H H 1 8.009 0.003 . 1 . . . A 41 PHE H . 18787 1 294 . 1 1 41 41 PHE HA H 1 4.484 0.005 . 1 . . . A 41 PHE HA . 18787 1 295 . 1 1 41 41 PHE HB2 H 1 3.326 0.003 . 1 . . . A 41 PHE HB2 . 18787 1 296 . 1 1 41 41 PHE HB3 H 1 3.372 0.003 . 1 . . . A 41 PHE HB3 . 18787 1 297 . 1 1 41 41 PHE HD1 H 1 7.751 0.002 . 1 . . . A 41 PHE HD1 . 18787 1 298 . 1 1 41 41 PHE HE1 H 1 8.155 0.004 . 1 . . . A 41 PHE HE1 . 18787 1 299 . 1 1 41 41 PHE HZ H 1 8.434 0.003 . 1 . . . A 41 PHE HZ . 18787 1 300 . 1 1 41 41 PHE N N 15 121.641 0.000 . 1 . . . A 41 PHE N . 18787 1 301 . 1 1 42 42 GLY H H 1 5.985 0.001 . 1 . . . A 42 GLY H . 18787 1 302 . 1 1 42 42 GLY HA2 H 1 1.795 0.001 . 1 . . . A 42 GLY HA2 . 18787 1 303 . 1 1 42 42 GLY HA3 H 1 4.330 0.005 . 1 . . . A 42 GLY HA3 . 18787 1 304 . 1 1 42 42 GLY N N 15 114.323 0.000 . 1 . . . A 42 GLY N . 18787 1 305 . 1 1 43 43 LYS H H 1 8.990 0.004 . 1 . . . A 43 LYS H . 18787 1 306 . 1 1 43 43 LYS HA H 1 2.366 0.003 . 1 . . . A 43 LYS HA . 18787 1 307 . 1 1 43 43 LYS HB2 H 1 1.376 0.004 . 1 . . . A 43 LYS HB2 . 18787 1 308 . 1 1 43 43 LYS HB3 H 1 1.224 0.005 . 1 . . . A 43 LYS HB3 . 18787 1 309 . 1 1 43 43 LYS HG2 H 1 -1.292 0.005 . 1 . . . A 43 LYS HG2 . 18787 1 310 . 1 1 43 43 LYS HG3 H 1 1.538 0.003 . 1 . . . A 43 LYS HG3 . 18787 1 311 . 1 1 43 43 LYS HD2 H 1 1.281 0.003 . 1 . . . A 43 LYS HD2 . 18787 1 312 . 1 1 43 43 LYS HD3 H 1 -0.517 0.004 . 1 . . . A 43 LYS HD3 . 18787 1 313 . 1 1 43 43 LYS HE2 H 1 2.227 0.007 . 1 . . . A 43 LYS HE2 . 18787 1 314 . 1 1 43 43 LYS HE3 H 1 2.309 0.005 . 1 . . . A 43 LYS HE3 . 18787 1 315 . 1 1 43 43 LYS N N 15 122.849 0.000 . 1 . . . A 43 LYS N . 18787 1 316 . 1 1 44 44 GLU H H 1 8.112 0.003 . 1 . . . A 44 GLU H . 18787 1 317 . 1 1 44 44 GLU HA H 1 3.154 0.004 . 1 . . . A 44 GLU HA . 18787 1 318 . 1 1 44 44 GLU HB2 H 1 1.650 0.003 . 1 . . . A 44 GLU HB2 . 18787 1 319 . 1 1 44 44 GLU HB3 H 1 1.701 0.002 . 1 . . . A 44 GLU HB3 . 18787 1 320 . 1 1 44 44 GLU HG2 H 1 1.986 0.003 . 1 . . . A 44 GLU HG2 . 18787 1 321 . 1 1 44 44 GLU HG3 H 1 2.033 0.004 . 1 . . . A 44 GLU HG3 . 18787 1 322 . 1 1 44 44 GLU N N 15 115.299 0.000 . 1 . . . A 44 GLU N . 18787 1 323 . 1 1 45 45 MET H H 1 7.584 0.002 . 1 . . . A 45 MET H . 18787 1 324 . 1 1 45 45 MET HA H 1 3.998 0.003 . 1 . . . A 45 MET HA . 18787 1 325 . 1 1 45 45 MET HB2 H 1 2.490 0.002 . 1 . . . A 45 MET HB2 . 18787 1 326 . 1 1 45 45 MET HB3 H 1 1.793 0.006 . 1 . . . A 45 MET HB3 . 18787 1 327 . 1 1 45 45 MET HG2 H 1 2.659 0.002 . 1 . . . A 45 MET HG2 . 18787 1 328 . 1 1 45 45 MET N N 15 117.944 0.000 . 1 . . . A 45 MET N . 18787 1 329 . 1 1 46 46 ALA H H 1 7.902 0.003 . 1 . . . A 46 ALA H . 18787 1 330 . 1 1 46 46 ALA HA H 1 4.186 0.003 . 1 . . . A 46 ALA HA . 18787 1 331 . 1 1 46 46 ALA HB1 H 1 0.902 0.003 . 1 . . . A 46 ALA HB1 . 18787 1 332 . 1 1 46 46 ALA HB2 H 1 0.902 0.003 . 1 . . . A 46 ALA HB2 . 18787 1 333 . 1 1 46 46 ALA HB3 H 1 0.902 0.003 . 1 . . . A 46 ALA HB3 . 18787 1 334 . 1 1 46 46 ALA N N 15 121.955 0.000 . 1 . . . A 46 ALA N . 18787 1 335 . 1 1 47 47 HIS H H 1 7.104 0.003 . 1 . . . A 47 HIS H . 18787 1 336 . 1 1 47 47 HIS HA H 1 2.787 0.006 . 1 . . . A 47 HIS HA . 18787 1 337 . 1 1 47 47 HIS HB2 H 1 1.453 0.005 . 1 . . . A 47 HIS HB2 . 18787 1 338 . 1 1 47 47 HIS HB3 H 1 1.571 0.004 . 1 . . . A 47 HIS HB3 . 18787 1 339 . 1 1 47 47 HIS HD1 H 1 9.473 0.003 . 1 . . . A 47 HIS HD1 . 18787 1 340 . 1 1 47 47 HIS HD2 H 1 0.723 0.003 . 1 . . . A 47 HIS HD2 . 18787 1 341 . 1 1 47 47 HIS N N 15 113.351 0.000 . 1 . . . A 47 HIS N . 18787 1 342 . 1 1 47 47 HIS ND1 N 15 164.618 0.000 . 1 . . . A 47 HIS ND1 . 18787 1 343 . 1 1 48 48 GLY H H 1 6.696 0.004 . 1 . . . A 48 GLY H . 18787 1 344 . 1 1 48 48 GLY HA2 H 1 4.060 0.007 . 1 . . . A 48 GLY HA2 . 18787 1 345 . 1 1 48 48 GLY HA3 H 1 3.384 0.006 . 1 . . . A 48 GLY HA3 . 18787 1 346 . 1 1 48 48 GLY N N 15 109.160 0.000 . 1 . . . A 48 GLY N . 18787 1 347 . 1 1 49 49 LYS H H 1 8.734 0.003 . 1 . . . A 49 LYS H . 18787 1 348 . 1 1 49 49 LYS HA H 1 3.761 0.003 . 1 . . . A 49 LYS HA . 18787 1 349 . 1 1 49 49 LYS HB2 H 1 1.895 0.004 . 1 . . . A 49 LYS HB2 . 18787 1 350 . 1 1 49 49 LYS HG2 H 1 1.490 0.004 . 1 . . . A 49 LYS HG2 . 18787 1 351 . 1 1 49 49 LYS HD2 H 1 1.665 0.001 . 1 . . . A 49 LYS HD2 . 18787 1 352 . 1 1 49 49 LYS N N 15 124.625 0.000 . 1 . . . A 49 LYS N . 18787 1 353 . 1 1 50 50 GLY H H 1 8.456 0.004 . 1 . . . A 50 GLY H . 18787 1 354 . 1 1 50 50 GLY HA2 H 1 4.448 0.008 . 1 . . . A 50 GLY HA2 . 18787 1 355 . 1 1 50 50 GLY HA3 H 1 3.865 0.003 . 1 . . . A 50 GLY HA3 . 18787 1 356 . 1 1 50 50 GLY N N 15 105.576 0.000 . 1 . . . A 50 GLY N . 18787 1 357 . 1 1 51 51 CYS H H 1 6.733 0.004 . 1 . . . A 51 CYS H . 18787 1 358 . 1 1 51 51 CYS HA H 1 5.596 0.003 . 1 . . . A 51 CYS HA . 18787 1 359 . 1 1 51 51 CYS HB2 H 1 3.674 0.008 . 1 . . . A 51 CYS HB2 . 18787 1 360 . 1 1 51 51 CYS HB3 H 1 2.658 0.004 . 1 . . . A 51 CYS HB3 . 18787 1 361 . 1 1 51 51 CYS N N 15 111.492 0.000 . 1 . . . A 51 CYS N . 18787 1 362 . 1 1 52 52 LYS H H 1 7.982 0.002 . 1 . . . A 52 LYS H . 18787 1 363 . 1 1 52 52 LYS HA H 1 2.538 0.005 . 1 . . . A 52 LYS HA . 18787 1 364 . 1 1 52 52 LYS HB2 H 1 1.311 0.004 . 1 . . . A 52 LYS HB2 . 18787 1 365 . 1 1 52 52 LYS HG2 H 1 1.064 0.002 . 1 . . . A 52 LYS HG2 . 18787 1 366 . 1 1 52 52 LYS HG3 H 1 1.101 0.005 . 1 . . . A 52 LYS HG3 . 18787 1 367 . 1 1 52 52 LYS N N 15 120.106 0.000 . 1 . . . A 52 LYS N . 18787 1 368 . 1 1 53 53 GLY H H 1 8.436 0.004 . 1 . . . A 53 GLY H . 18787 1 369 . 1 1 53 53 GLY HA2 H 1 3.440 0.085 . 1 . . . A 53 GLY HA2 . 18787 1 370 . 1 1 53 53 GLY HA3 H 1 3.547 0.086 . 1 . . . A 53 GLY HA3 . 18787 1 371 . 1 1 53 53 GLY N N 15 102.100 0.000 . 1 . . . A 53 GLY N . 18787 1 372 . 1 1 54 54 CYS H H 1 6.596 0.004 . 1 . . . A 54 CYS H . 18787 1 373 . 1 1 54 54 CYS HA H 1 4.416 0.004 . 1 . . . A 54 CYS HA . 18787 1 374 . 1 1 54 54 CYS HB2 H 1 2.401 0.002 . 1 . . . A 54 CYS HB2 . 18787 1 375 . 1 1 54 54 CYS HB3 H 1 3.640 0.006 . 1 . . . A 54 CYS HB3 . 18787 1 376 . 1 1 54 54 CYS N N 15 121.145 0.000 . 1 . . . A 54 CYS N . 18787 1 377 . 1 1 55 55 HIS H H 1 5.393 0.004 . 1 . . . A 55 HIS H . 18787 1 378 . 1 1 55 55 HIS HA H 1 3.725 0.003 . 1 . . . A 55 HIS HA . 18787 1 379 . 1 1 55 55 HIS HB2 H 1 1.620 0.003 . 1 . . . A 55 HIS HB2 . 18787 1 380 . 1 1 55 55 HIS HB3 H 1 1.388 0.006 . 1 . . . A 55 HIS HB3 . 18787 1 381 . 1 1 55 55 HIS HD1 H 1 9.478 0.004 . 1 . . . A 55 HIS HD1 . 18787 1 382 . 1 1 55 55 HIS HD2 H 1 0.980 0.003 . 1 . . . A 55 HIS HD2 . 18787 1 383 . 1 1 55 55 HIS HE1 H 1 1.506 0.006 . 1 . . . A 55 HIS HE1 . 18787 1 384 . 1 1 55 55 HIS N N 15 117.698 0.000 . 1 . . . A 55 HIS N . 18787 1 385 . 1 1 55 55 HIS ND1 N 15 164.667 0.000 . 1 . . . A 55 HIS ND1 . 18787 1 386 . 1 1 56 56 GLU H H 1 8.000 0.003 . 1 . . . A 56 GLU H . 18787 1 387 . 1 1 56 56 GLU HA H 1 3.653 0.003 . 1 . . . A 56 GLU HA . 18787 1 388 . 1 1 56 56 GLU HB2 H 1 1.960 0.004 . 1 . . . A 56 GLU HB2 . 18787 1 389 . 1 1 56 56 GLU HB3 H 1 1.792 0.007 . 1 . . . A 56 GLU HB3 . 18787 1 390 . 1 1 56 56 GLU HG2 H 1 1.873 0.002 . 1 . . . A 56 GLU HG2 . 18787 1 391 . 1 1 56 56 GLU HG3 H 1 2.111 0.002 . 1 . . . A 56 GLU HG3 . 18787 1 392 . 1 1 56 56 GLU N N 15 117.010 0.000 . 1 . . . A 56 GLU N . 18787 1 393 . 1 1 57 57 GLU H H 1 7.584 0.003 . 1 . . . A 57 GLU H . 18787 1 394 . 1 1 57 57 GLU HA H 1 4.032 0.002 . 1 . . . A 57 GLU HA . 18787 1 395 . 1 1 57 57 GLU HB2 H 1 2.214 0.002 . 1 . . . A 57 GLU HB2 . 18787 1 396 . 1 1 57 57 GLU HG2 H 1 2.331 0.002 . 1 . . . A 57 GLU HG2 . 18787 1 397 . 1 1 57 57 GLU HG3 H 1 2.400 0.002 . 1 . . . A 57 GLU HG3 . 18787 1 398 . 1 1 57 57 GLU N N 15 120.653 0.000 . 1 . . . A 57 GLU N . 18787 1 399 . 1 1 58 58 MET H H 1 8.807 0.002 . 1 . . . A 58 MET H . 18787 1 400 . 1 1 58 58 MET HA H 1 4.404 0.006 . 1 . . . A 58 MET HA . 18787 1 401 . 1 1 58 58 MET HB2 H 1 2.281 0.004 . 1 . . . A 58 MET HB2 . 18787 1 402 . 1 1 58 58 MET HB3 H 1 2.405 0.006 . 1 . . . A 58 MET HB3 . 18787 1 403 . 1 1 58 58 MET HG2 H 1 3.003 0.008 . 1 . . . A 58 MET HG2 . 18787 1 404 . 1 1 58 58 MET HG3 H 1 3.426 0.003 . 1 . . . A 58 MET HG3 . 18787 1 405 . 1 1 58 58 MET HE1 H 1 2.647 0.001 . 1 . . . A 58 MET HE1 . 18787 1 406 . 1 1 58 58 MET HE2 H 1 2.647 0.001 . 1 . . . A 58 MET HE2 . 18787 1 407 . 1 1 58 58 MET HE3 H 1 2.647 0.001 . 1 . . . A 58 MET HE3 . 18787 1 408 . 1 1 58 58 MET N N 15 115.249 0.000 . 1 . . . A 58 MET N . 18787 1 409 . 1 1 59 59 LYS H H 1 7.700 0.003 . 1 . . . A 59 LYS H . 18787 1 410 . 1 1 59 59 LYS HA H 1 3.736 0.003 . 1 . . . A 59 LYS HA . 18787 1 411 . 1 1 59 59 LYS HB2 H 1 2.173 0.005 . 1 . . . A 59 LYS HB2 . 18787 1 412 . 1 1 59 59 LYS HB3 H 1 1.393 0.005 . 1 . . . A 59 LYS HB3 . 18787 1 413 . 1 1 59 59 LYS HG2 H 1 1.353 0.005 . 1 . . . A 59 LYS HG2 . 18787 1 414 . 1 1 59 59 LYS HD2 H 1 1.963 0.004 . 1 . . . A 59 LYS HD2 . 18787 1 415 . 1 1 59 59 LYS N N 15 114.434 0.000 . 1 . . . A 59 LYS N . 18787 1 416 . 1 1 60 60 LYS H H 1 7.631 0.004 . 1 . . . A 60 LYS H . 18787 1 417 . 1 1 60 60 LYS HA H 1 4.315 0.003 . 1 . . . A 60 LYS HA . 18787 1 418 . 1 1 60 60 LYS HB2 H 1 1.686 0.006 . 1 . . . A 60 LYS HB2 . 18787 1 419 . 1 1 60 60 LYS HB3 H 1 2.099 0.005 . 1 . . . A 60 LYS HB3 . 18787 1 420 . 1 1 60 60 LYS HG2 H 1 1.650 0.003 . 1 . . . A 60 LYS HG2 . 18787 1 421 . 1 1 60 60 LYS HD2 H 1 1.956 0.001 . 1 . . . A 60 LYS HD2 . 18787 1 422 . 1 1 60 60 LYS HE2 H 1 3.287 0.001 . 1 . . . A 60 LYS HE2 . 18787 1 423 . 1 1 60 60 LYS N N 15 118.674 0.000 . 1 . . . A 60 LYS N . 18787 1 424 . 1 1 61 61 GLY H H 1 7.600 0.006 . 1 . . . A 61 GLY H . 18787 1 425 . 1 1 61 61 GLY HA2 H 1 2.622 0.007 . 1 . . . A 61 GLY HA2 . 18787 1 426 . 1 1 61 61 GLY HA3 H 1 1.314 0.004 . 1 . . . A 61 GLY HA3 . 18787 1 427 . 1 1 61 61 GLY N N 15 104.053 0.000 . 1 . . . A 61 GLY N . 18787 1 428 . 1 1 62 62 PRO HA H 1 3.968 0.005 . 1 . . . A 62 PRO HA . 18787 1 429 . 1 1 62 62 PRO HB2 H 1 1.966 0.004 . 1 . . . A 62 PRO HB2 . 18787 1 430 . 1 1 62 62 PRO HG2 H 1 0.917 0.003 . 1 . . . A 62 PRO HG2 . 18787 1 431 . 1 1 62 62 PRO HG3 H 1 1.803 0.004 . 1 . . . A 62 PRO HG3 . 18787 1 432 . 1 1 62 62 PRO HD2 H 1 -0.905 0.004 . 1 . . . A 62 PRO HD2 . 18787 1 433 . 1 1 62 62 PRO HD3 H 1 2.420 0.003 . 1 . . . A 62 PRO HD3 . 18787 1 434 . 1 1 63 63 THR H H 1 8.296 0.005 . 1 . . . A 63 THR H . 18787 1 435 . 1 1 63 63 THR HA H 1 4.411 0.005 . 1 . . . A 63 THR HA . 18787 1 436 . 1 1 63 63 THR HB H 1 4.247 0.002 . 1 . . . A 63 THR HB . 18787 1 437 . 1 1 63 63 THR HG21 H 1 0.694 0.003 . 1 . . . A 63 THR HG21 . 18787 1 438 . 1 1 63 63 THR HG22 H 1 0.694 0.003 . 1 . . . A 63 THR QG2 . 18787 1 439 . 1 1 63 63 THR HG23 H 1 0.694 0.003 . 1 . . . A 63 THR QG2 . 18787 1 440 . 1 1 63 63 THR N N 15 108.819 0.000 . 1 . . . A 63 THR N . 18787 1 441 . 1 1 64 64 LYS H H 1 8.449 0.003 . 1 . . . A 64 LYS H . 18787 1 442 . 1 1 64 64 LYS HA H 1 5.172 0.002 . 1 . . . A 64 LYS HA . 18787 1 443 . 1 1 64 64 LYS HB2 H 1 1.688 0.005 . 1 . . . A 64 LYS HB2 . 18787 1 444 . 1 1 64 64 LYS HB3 H 1 2.148 0.004 . 1 . . . A 64 LYS HB3 . 18787 1 445 . 1 1 64 64 LYS HG2 H 1 1.544 0.006 . 1 . . . A 64 LYS HG2 . 18787 1 446 . 1 1 64 64 LYS HG3 H 1 1.578 0.004 . 1 . . . A 64 LYS HG3 . 18787 1 447 . 1 1 64 64 LYS HD2 H 1 1.686 0.005 . 1 . . . A 64 LYS HD2 . 18787 1 448 . 1 1 64 64 LYS N N 15 124.202 0.000 . 1 . . . A 64 LYS N . 18787 1 449 . 1 1 65 65 CYS H H 1 8.751 0.006 . 1 . . . A 65 CYS H . 18787 1 450 . 1 1 65 65 CYS HA H 1 4.840 0.010 . 1 . . . A 65 CYS HA . 18787 1 451 . 1 1 65 65 CYS HB2 H 1 2.743 0.007 . 1 . . . A 65 CYS HB2 . 18787 1 452 . 1 1 65 65 CYS HB3 H 1 2.852 0.008 . 1 . . . A 65 CYS HB3 . 18787 1 453 . 1 1 65 65 CYS N N 15 117.905 0.000 . 1 . . . A 65 CYS N . 18787 1 454 . 1 1 66 66 GLY H H 1 8.859 0.003 . 1 . . . A 66 GLY H . 18787 1 455 . 1 1 66 66 GLY HA2 H 1 3.950 0.002 . 1 . . . A 66 GLY HA2 . 18787 1 456 . 1 1 66 66 GLY HA3 H 1 3.524 0.004 . 1 . . . A 66 GLY HA3 . 18787 1 457 . 1 1 66 66 GLY N N 15 101.931 0.000 . 1 . . . A 66 GLY N . 18787 1 458 . 1 1 67 67 GLU H H 1 7.711 0.004 . 1 . . . A 67 GLU H . 18787 1 459 . 1 1 67 67 GLU HA H 1 4.173 0.003 . 1 . . . A 67 GLU HA . 18787 1 460 . 1 1 67 67 GLU HB2 H 1 2.399 0.005 . 1 . . . A 67 GLU HB2 . 18787 1 461 . 1 1 67 67 GLU HB3 H 1 2.302 0.004 . 1 . . . A 67 GLU HB3 . 18787 1 462 . 1 1 67 67 GLU HG2 H 1 2.138 0.005 . 1 . . . A 67 GLU HG2 . 18787 1 463 . 1 1 67 67 GLU HG3 H 1 2.225 0.004 . 1 . . . A 67 GLU HG3 . 18787 1 464 . 1 1 67 67 GLU N N 15 116.570 0.000 . 1 . . . A 67 GLU N . 18787 1 465 . 1 1 68 68 CYS H H 1 6.445 0.004 . 1 . . . A 68 CYS H . 18787 1 466 . 1 1 68 68 CYS HA H 1 4.682 0.004 . 1 . . . A 68 CYS HA . 18787 1 467 . 1 1 68 68 CYS HB2 H 1 1.359 0.003 . 1 . . . A 68 CYS HB2 . 18787 1 468 . 1 1 68 68 CYS HB3 H 1 2.135 0.004 . 1 . . . A 68 CYS HB3 . 18787 1 469 . 1 1 68 68 CYS N N 15 114.622 0.000 . 1 . . . A 68 CYS N . 18787 1 470 . 1 1 69 69 HIS H H 1 6.882 0.003 . 1 . . . A 69 HIS H . 18787 1 471 . 1 1 69 69 HIS HA H 1 2.758 0.004 . 1 . . . A 69 HIS HA . 18787 1 472 . 1 1 69 69 HIS HB2 H 1 1.252 0.004 . 1 . . . A 69 HIS HB2 . 18787 1 473 . 1 1 69 69 HIS HB3 H 1 1.034 0.005 . 1 . . . A 69 HIS HB3 . 18787 1 474 . 1 1 69 69 HIS HD1 H 1 9.066 0.005 . 1 . . . A 69 HIS HD1 . 18787 1 475 . 1 1 69 69 HIS HD2 H 1 0.770 0.003 . 1 . . . A 69 HIS HD2 . 18787 1 476 . 1 1 69 69 HIS HE1 H 1 0.942 0.002 . 1 . . . A 69 HIS HE1 . 18787 1 477 . 1 1 69 69 HIS N N 15 117.976 0.000 . 1 . . . A 69 HIS N . 18787 1 478 . 1 1 69 69 HIS ND1 N 15 166.650 0.000 . 1 . . . A 69 HIS ND1 . 18787 1 479 . 1 1 70 70 LYS H H 1 7.073 0.005 . 1 . . . A 70 LYS H . 18787 1 480 . 1 1 70 70 LYS HA H 1 4.241 0.003 . 1 . . . A 70 LYS HA . 18787 1 481 . 1 1 70 70 LYS HB2 H 1 1.640 0.005 . 1 . . . A 70 LYS HB2 . 18787 1 482 . 1 1 70 70 LYS HG2 H 1 1.145 0.012 . 1 . . . A 70 LYS HG2 . 18787 1 483 . 1 1 70 70 LYS HG3 H 1 1.166 0.008 . 1 . . . A 70 LYS HG3 . 18787 1 484 . 1 1 70 70 LYS HD2 H 1 1.522 0.048 . 1 . . . A 70 LYS HD2 . 18787 1 485 . 1 1 70 70 LYS HE2 H 1 2.953 0.003 . 1 . . . A 70 LYS HE2 . 18787 1 486 . 1 1 70 70 LYS N N 15 123.658 0.000 . 1 . . . A 70 LYS N . 18787 1 487 . 1 1 71 71 LYS H H 1 7.857 0.002 . 1 . . . A 71 LYS H . 18787 1 488 . 1 1 71 71 LYS HA H 1 3.937 0.003 . 1 . . . A 71 LYS HA . 18787 1 489 . 1 1 71 71 LYS HB2 H 1 1.523 0.005 . 1 . . . A 71 LYS HB2 . 18787 1 490 . 1 1 71 71 LYS HB3 H 1 1.635 0.004 . 1 . . . A 71 LYS HB3 . 18787 1 491 . 1 1 71 71 LYS HG2 H 1 1.223 0.003 . 1 . . . A 71 LYS HG2 . 18787 1 492 . 1 1 71 71 LYS N N 15 128.299 0.000 . 1 . . . A 71 LYS N . 18787 1 493 . 2 2 1 1 HEM HA62 H 1 3.448 0.003 . 1 . . . . 130 HEM HA62 . 18787 1 494 . 2 2 1 1 HEM HA63 H 1 4.240 0.005 . 1 . . . . 130 HEM HA63 . 18787 1 495 . 2 2 1 1 HEM HA72 H 1 3.912 0.008 . 1 . . . . 130 HEM HA72 . 18787 1 496 . 2 2 1 1 HEM HA73 H 1 3.927 0.003 . 1 . . . . 130 HEM HA73 . 18787 1 497 . 2 2 1 1 HEM HAM H 1 9.446 0.003 . 1 . . . . 130 HEM HAM . 18787 1 498 . 2 2 1 1 HEM HB62 H 1 2.474 0.004 . 1 . . . . 130 HEM HB62 . 18787 1 499 . 2 2 1 1 HEM HB63 H 1 3.065 0.003 . 1 . . . . 130 HEM HB63 . 18787 1 500 . 2 2 1 1 HEM HB72 H 1 2.809 0.001 . 1 . . . . 130 HEM HB72 . 18787 1 501 . 2 2 1 1 HEM HB73 H 1 2.922 0.007 . 1 . . . . 130 HEM HB73 . 18787 1 502 . 2 2 1 1 HEM HBM H 1 8.879 0.002 . 1 . . . . 130 HEM HBM . 18787 1 503 . 2 2 1 1 HEM HDM H 1 9.449 0.001 . 1 . . . . 130 HEM HDM . 18787 1 504 . 2 2 1 1 HEM HGM H 1 9.235 0.002 . 1 . . . . 130 HEM HGM . 18787 1 505 . 2 2 1 1 HEM HT2A H 1 6.119 0.003 . 1 . . . . 130 HEM HT2A . 18787 1 506 . 2 2 1 1 HEM HT4A H 1 6.063 0.004 . 1 . . . . 130 HEM HT4A . 18787 1 507 . 2 2 1 1 HEM CMB H 1 3.525 0.002 . 1 . . . . 130 HEM QM1 . 18787 1 508 . 2 2 1 1 HEM CMC H 1 3.384 0.002 . 1 . . . . 130 HEM QM3 . 18787 1 509 . 2 2 1 1 HEM CMD H 1 2.813 0.004 . 1 . . . . 130 HEM QM5 . 18787 1 510 . 2 2 1 1 HEM CMA H 1 3.295 0.004 . 1 . . . . 130 HEM QM8 . 18787 1 511 . 2 2 1 1 HEM CBB H 1 2.126 0.001 . 1 . . . . 130 HEM QT2 . 18787 1 512 . 2 2 1 1 HEM CBC H 1 1.388 0.002 . 1 . . . . 130 HEM QT4 . 18787 1 513 . 3 2 1 1 HEM HA62 H 1 3.773 0.006 . 1 . . . . 154 HEM HA62 . 18787 1 514 . 3 2 1 1 HEM HA63 H 1 4.130 0.005 . 1 . . . . 154 HEM HA63 . 18787 1 515 . 3 2 1 1 HEM HA72 H 1 4.117 0.000 . 1 . . . . 154 HEM HA72 . 18787 1 516 . 3 2 1 1 HEM HA73 H 1 4.153 0.005 . 1 . . . . 154 HEM HA73 . 18787 1 517 . 3 2 1 1 HEM HAM H 1 10.583 0.001 . 1 . . . . 154 HEM HAM . 18787 1 518 . 3 2 1 1 HEM HB62 H 1 2.849 0.003 . 1 . . . . 154 HEM HB62 . 18787 1 519 . 3 2 1 1 HEM HB63 H 1 2.977 0.002 . 1 . . . . 154 HEM HB63 . 18787 1 520 . 3 2 1 1 HEM HB72 H 1 3.242 0.003 . 1 . . . . 154 HEM HB72 . 18787 1 521 . 3 2 1 1 HEM HBM H 1 9.737 0.002 . 1 . . . . 154 HEM HBM . 18787 1 522 . 3 2 1 1 HEM HDM H 1 9.927 0.002 . 1 . . . . 154 HEM HDM . 18787 1 523 . 3 2 1 1 HEM HGM H 1 9.420 0.001 . 1 . . . . 154 HEM HGM . 18787 1 524 . 3 2 1 1 HEM HT2A H 1 7.292 0.003 . 1 . . . . 154 HEM HT2A . 18787 1 525 . 3 2 1 1 HEM HT4A H 1 6.518 0.002 . 1 . . . . 154 HEM HT4A . 18787 1 526 . 3 2 1 1 HEM CMB H 1 4.361 0.002 . 1 . . . . 154 HEM QM1 . 18787 1 527 . 3 2 1 1 HEM CMC H 1 4.087 0.002 . 1 . . . . 154 HEM QM3 . 18787 1 528 . 3 2 1 1 HEM CMD H 1 3.431 0.003 . 1 . . . . 154 HEM QM5 . 18787 1 529 . 3 2 1 1 HEM CMA H 1 3.767 0.003 . 1 . . . . 154 HEM QM8 . 18787 1 530 . 3 2 1 1 HEM CBB H 1 2.943 0.002 . 1 . . . . 154 HEM QT2 . 18787 1 531 . 3 2 1 1 HEM CBC H 1 2.872 0.005 . 1 . . . . 154 HEM QT4 . 18787 1 532 . 4 2 1 1 HEM HA62 H 1 3.872 0.003 . 1 . . . . 168 HEM HA62 . 18787 1 533 . 4 2 1 1 HEM HA63 H 1 4.192 0.003 . 1 . . . . 168 HEM HA63 . 18787 1 534 . 4 2 1 1 HEM HA72 H 1 4.444 0.002 . 1 . . . . 168 HEM HA72 . 18787 1 535 . 4 2 1 1 HEM HA73 H 1 3.970 0.004 . 1 . . . . 168 HEM HA73 . 18787 1 536 . 4 2 1 1 HEM HAM H 1 8.987 0.002 . 1 . . . . 168 HEM HAM . 18787 1 537 . 4 2 1 1 HEM HB62 H 1 3.119 0.003 . 1 . . . . 168 HEM HB62 . 18787 1 538 . 4 2 1 1 HEM HB63 H 1 3.723 0.003 . 1 . . . . 168 HEM HB63 . 18787 1 539 . 4 2 1 1 HEM HB72 H 1 3.111 0.004 . 1 . . . . 168 HEM HB72 . 18787 1 540 . 4 2 1 1 HEM HB73 H 1 3.474 0.002 . 1 . . . . 168 HEM HB73 . 18787 1 541 . 4 2 1 1 HEM HBM H 1 9.322 0.002 . 1 . . . . 168 HEM HBM . 18787 1 542 . 4 2 1 1 HEM HDM H 1 9.363 0.002 . 1 . . . . 168 HEM HDM . 18787 1 543 . 4 2 1 1 HEM HGM H 1 9.466 0.005 . 1 . . . . 168 HEM HGM . 18787 1 544 . 4 2 1 1 HEM HT2A H 1 6.006 0.003 . 1 . . . . 168 HEM HT2A . 18787 1 545 . 4 2 1 1 HEM HT4A H 1 6.237 0.002 . 1 . . . . 168 HEM HT4A . 18787 1 546 . 4 2 1 1 HEM CMB H 1 3.588 0.002 . 1 . . . . 168 HEM QM1 . 18787 1 547 . 4 2 1 1 HEM CMC H 1 2.977 0.005 . 1 . . . . 168 HEM QM3 . 18787 1 548 . 4 2 1 1 HEM CMD H 1 3.983 0.003 . 1 . . . . 168 HEM QM5 . 18787 1 549 . 4 2 1 1 HEM CMA H 1 3.317 0.003 . 1 . . . . 168 HEM QM8 . 18787 1 550 . 4 2 1 1 HEM CBB H 1 2.030 0.002 . 1 . . . . 168 HEM QT2 . 18787 1 551 . 4 2 1 1 HEM CBC H 1 1.491 0.007 . 1 . . . . 168 HEM QT4 . 18787 1 stop_ save_