data_5333 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5333 _Entry.Title ; Redox-Coupled Conformational Alternations in Cytochrome c3 from D. vulgaris Miyazaki F on the Basis of its Reduced Solution Structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-03-26 _Entry.Accession_date 2002-03-26 _Entry.Last_release_date 2002-06-13 _Entry.Original_release_date 2002-06-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Erisa Harada . . . 5333 2 Yuki Fukuoka . . . 5333 3 Tomoaki Ohmura . . . 5333 4 Arima Fukunishi . . . 5333 5 Gota Kawai . . . 5333 6 Toshimichi Fujiwara . . . 5333 7 Hideo Akutsu . . . 5333 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 5 5333 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 782 5333 '15N chemical shifts' 115 5333 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-06-13 2002-03-26 original author . 5333 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5333 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22050881 _Citation.DOI . _Citation.PubMed_ID 12054869 _Citation.Full_citation . _Citation.Title ; Redox-coupled Conformational Alternations in Cytochrome c3 from D. vulgaris Miyazaki F on the Basis of its Reduced Solution Structure ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 319 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 767 _Citation.Page_last 778 _Citation.Year 2002 _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 Erisa Harada . . . 5333 1 2 Yuki Fukuoka . . . 5333 1 3 Tomoaki Ohmura . . . 5333 1 4 Arima Fukunishi . . . 5333 1 5 Gota Kawai . . . 5333 1 6 Toshimichi Fujiwara . . . 5333 1 7 Hideo Akutsu . . . 5333 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Desulfovibrio 5333 1 'cytochrome c3' 5333 1 NMR 5333 1 structure 5333 1 oxidation-reduction 5333 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cyt_c3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cyt_c3 _Assembly.Entry_ID 5333 _Assembly.ID 1 _Assembly.Name 'cytochrome c3' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5333 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'cytochrome c3 peptide' 1 $cytochrome_c3 . . . native . . . . . 5333 1 2 'heme 1' 2 $HEM . . . native . . . . . 5333 1 3 'heme 2' 2 $HEM . . . native . . . . . 5333 1 4 'heme 3' 2 $HEM . . . native . . . . . 5333 1 5 'heme 4' 2 $HEM . . . native . . . . . 5333 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 . 1 CYS 30 30 SG . 2 . 2 HEM 1 1 CAB . . . . . . . . . . 5333 1 2 thioether single . 1 . 1 CYS 46 46 SG . 3 . 2 HEM 1 1 CAB . . . . . . . . . . 5333 1 3 thioether single . 1 . 1 CYS 79 79 SG . 4 . 2 HEM 1 1 CAB . . . . . . . . . . 5333 1 4 thioether single . 1 . 1 CYS 100 100 SG . 5 . 2 HEM 1 1 CAB . . . . . . . . . . 5333 1 5 thioether single . 1 . 1 CYS 33 33 SG . 2 . 2 HEM 1 1 CAC . . . . . . . . . . 5333 1 6 thioether single . 1 . 1 CYS 51 51 SG . 3 . 2 HEM 1 1 CAC . . . . . . . . . . 5333 1 7 thioether single . 1 . 1 CYS 82 82 SG . 4 . 2 HEM 1 1 CAC . . . . . . . . . . 5333 1 8 thioether single . 1 . 1 CYS 105 105 SG . 5 . 2 HEM 1 1 CAC . . . . . . . . . . 5333 1 9 'metal coordination' single . 1 . 1 HIS 22 22 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 5333 1 10 'metal coordination' single . 1 . 1 HIS 34 34 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 5333 1 11 'metal coordination' single . 1 . 1 HIS 35 35 NE2 . 3 . 2 HEM 1 1 FE . . . . . . . . . . 5333 1 12 'metal coordination' single . 1 . 1 HIS 52 52 NE2 . 3 . 2 HEM 1 1 FE . . . . . . . . . . 5333 1 13 'metal coordination' single . 1 . 1 HIS 25 25 NE2 . 4 . 2 HEM 1 1 FE . . . . . . . . . . 5333 1 14 'metal coordination' single . 1 . 1 HIS 83 83 NE2 . 4 . 2 HEM 1 1 FE . . . . . . . . . . 5333 1 15 'metal coordination' single . 1 . 1 HIS 70 70 NE2 . 5 . 2 HEM 1 1 FE . . . . . . . . . . 5333 1 16 'metal coordination' single . 1 . 1 HIS 106 106 NE2 . 5 . 2 HEM 1 1 FE . . . . . . . . . . 5333 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 30 30 HG . . . . 5333 1 2 . 1 1 CYS 46 46 HG . . . . 5333 1 3 . 1 1 CYS 79 79 HG . . . . 5333 1 4 . 1 1 CYS 100 100 HG . . . . 5333 1 5 . 1 1 CYS 33 33 HG . . . . 5333 1 6 . 1 1 CYS 51 51 HG . . . . 5333 1 7 . 1 1 CYS 82 82 HG . . . . 5333 1 8 . 1 1 CYS 105 105 HG . . . . 5333 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1IT1 . . . . . . 5333 1 yes PDB 2CDV . . . . . . 5333 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cytochrome c3' system 5333 1 'cyt c3' abbreviation 5333 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytochrome_c3 _Entity.Sf_category entity _Entity.Sf_framecode cytochrome_c3 _Entity.Entry_ID 5333 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; APKAPADGLKMDKTKQPVVF NHSTHKAVKCGDCHHPVNGK EDYQKCATAGCHDNMDKKDK SAKGYYHAMHDKGTKFKSCV GCHLETAGADAAKKKELTGC KGSKCHS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 6572 . Cyt_c3 . . . . . 100.00 107 100.00 100.00 1.26e-68 . . . . 5333 1 2 no PDB 1IT1 . "Solution Structures Of Ferrocytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" . . . . . 100.00 107 100.00 100.00 1.26e-68 . . . . 5333 1 3 no PDB 1J0O . "High Resolution Crystal Structure Of The Wild Type Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" . . . . . 100.00 107 100.00 100.00 1.26e-68 . . . . 5333 1 4 no PDB 1J0P . "Three Dimensional Structure Of The Y43l Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" . . . . . 100.00 108 99.07 99.07 8.49e-68 . . . . 5333 1 5 no PDB 1WR5 . "Three Dimensional Structure Of The E41k Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" . . . . . 100.00 108 99.07 100.00 5.92e-68 . . . . 5333 1 6 no PDB 2CDV . "Refined Structure Of Cytochrome C3 At 1.8 Angstroms Resolution" . . . . . 100.00 107 99.07 100.00 3.88e-68 . . . . 5333 1 7 no PDB 2EWI . "The F20y Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" . . . . . 100.00 107 99.07 100.00 4.32e-68 . . . . 5333 1 8 no PDB 2EWK . "The T24v Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" . . . . . 100.00 107 99.07 99.07 5.20e-68 . . . . 5333 1 9 no PDB 2EWU . "The F20h Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" . . . . . 100.00 107 99.07 99.07 2.79e-67 . . . . 5333 1 10 no PDB 2FFN . "The E41q Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" . . . . . 100.00 107 100.00 100.00 1.26e-68 . . . . 5333 1 11 no PDB 2YXC . "The H25m Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" . . . . . 100.00 107 99.07 99.07 1.48e-67 . . . . 5333 1 12 no PDB 2YYW . "The F20m Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" . . . . . 100.00 107 99.07 99.07 8.98e-68 . . . . 5333 1 13 no PDB 2YYX . "The Y65a Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" . . . . . 100.00 107 99.07 99.07 1.71e-67 . . . . 5333 1 14 no PDB 2Z47 . "The Y66l Mutant Of Tetraheme Cytochrome C3 From Desulfovibrio Vulgaris Miyazaki F" . . . . . 100.00 107 99.07 99.07 1.30e-67 . . . . 5333 1 15 no DBJ BAA06511 . "pre-cytochrome c3 [Desulfovibrio vulgaris str. 'Miyazaki F']" . . . . . 100.00 130 100.00 100.00 2.60e-69 . . . . 5333 1 16 no GB ACL09439 . "cytochrome c class III [Desulfovibrio vulgaris str. 'Miyazaki F']" . . . . . 100.00 130 100.00 100.00 2.60e-69 . . . . 5333 1 17 no GB EGY24874 . "cytochrome c3 [Desulfovibrio sp. A2]" . . . . . 100.00 130 97.20 99.07 1.81e-67 . . . . 5333 1 18 no PRF 0607221A . "cytochrome c3" . . . . . 100.00 107 99.07 100.00 3.88e-68 . . . . 5333 1 19 no PRF 1916446A . "cytochrome c3" . . . . . 100.00 130 100.00 100.00 2.60e-69 . . . . 5333 1 20 no REF WP_007526318 . "cytochrome C [Desulfovibrio sp. A2]" . . . . . 100.00 130 97.20 99.07 1.81e-67 . . . . 5333 1 21 no REF WP_015946129 . "cytochrome C [Desulfovibrio vulgaris]" . . . . . 100.00 130 100.00 100.00 2.60e-69 . . . . 5333 1 22 no REF YP_002436907 . "cytochrome C class III [Desulfovibrio vulgaris str. 'Miyazaki F']" . . . . . 100.00 130 100.00 100.00 2.60e-69 . . . . 5333 1 23 no SP P00132 . "RecName: Full=Cytochrome c3; Flags: Precursor [Desulfovibrio vulgaris str. 'Miyazaki F']" . . . . . 100.00 130 100.00 100.00 2.60e-69 . . . . 5333 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cytochrome c3' common 5333 1 'cyt c3' abbreviation 5333 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 . ALA . 5333 1 2 . PRO . 5333 1 3 . LYS . 5333 1 4 . ALA . 5333 1 5 . PRO . 5333 1 6 . ALA . 5333 1 7 . ASP . 5333 1 8 . GLY . 5333 1 9 . LEU . 5333 1 10 . LYS . 5333 1 11 . MET . 5333 1 12 . ASP . 5333 1 13 . LYS . 5333 1 14 . THR . 5333 1 15 . LYS . 5333 1 16 . GLN . 5333 1 17 . PRO . 5333 1 18 . VAL . 5333 1 19 . VAL . 5333 1 20 . PHE . 5333 1 21 . ASN . 5333 1 22 . HIS . 5333 1 23 . SER . 5333 1 24 . THR . 5333 1 25 . HIS . 5333 1 26 . LYS . 5333 1 27 . ALA . 5333 1 28 . VAL . 5333 1 29 . LYS . 5333 1 30 . CYS . 5333 1 31 . GLY . 5333 1 32 . ASP . 5333 1 33 . CYS . 5333 1 34 . HIS . 5333 1 35 . HIS . 5333 1 36 . PRO . 5333 1 37 . VAL . 5333 1 38 . ASN . 5333 1 39 . GLY . 5333 1 40 . LYS . 5333 1 41 . GLU . 5333 1 42 . ASP . 5333 1 43 . TYR . 5333 1 44 . GLN . 5333 1 45 . LYS . 5333 1 46 . CYS . 5333 1 47 . ALA . 5333 1 48 . THR . 5333 1 49 . ALA . 5333 1 50 . GLY . 5333 1 51 . CYS . 5333 1 52 . HIS . 5333 1 53 . ASP . 5333 1 54 . ASN . 5333 1 55 . MET . 5333 1 56 . ASP . 5333 1 57 . LYS . 5333 1 58 . LYS . 5333 1 59 . ASP . 5333 1 60 . LYS . 5333 1 61 . SER . 5333 1 62 . ALA . 5333 1 63 . LYS . 5333 1 64 . GLY . 5333 1 65 . TYR . 5333 1 66 . TYR . 5333 1 67 . HIS . 5333 1 68 . ALA . 5333 1 69 . MET . 5333 1 70 . HIS . 5333 1 71 . ASP . 5333 1 72 . LYS . 5333 1 73 . GLY . 5333 1 74 . THR . 5333 1 75 . LYS . 5333 1 76 . PHE . 5333 1 77 . LYS . 5333 1 78 . SER . 5333 1 79 . CYS . 5333 1 80 . VAL . 5333 1 81 . GLY . 5333 1 82 . CYS . 5333 1 83 . HIS . 5333 1 84 . LEU . 5333 1 85 . GLU . 5333 1 86 . THR . 5333 1 87 . ALA . 5333 1 88 . GLY . 5333 1 89 . ALA . 5333 1 90 . ASP . 5333 1 91 . ALA . 5333 1 92 . ALA . 5333 1 93 . LYS . 5333 1 94 . LYS . 5333 1 95 . LYS . 5333 1 96 . GLU . 5333 1 97 . LEU . 5333 1 98 . THR . 5333 1 99 . GLY . 5333 1 100 . CYS . 5333 1 101 . LYS . 5333 1 102 . GLY . 5333 1 103 . SER . 5333 1 104 . LYS . 5333 1 105 . CYS . 5333 1 106 . HIS . 5333 1 107 . SER . 5333 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 5333 1 . PRO 2 2 5333 1 . LYS 3 3 5333 1 . ALA 4 4 5333 1 . PRO 5 5 5333 1 . ALA 6 6 5333 1 . ASP 7 7 5333 1 . GLY 8 8 5333 1 . LEU 9 9 5333 1 . LYS 10 10 5333 1 . MET 11 11 5333 1 . ASP 12 12 5333 1 . LYS 13 13 5333 1 . THR 14 14 5333 1 . LYS 15 15 5333 1 . GLN 16 16 5333 1 . PRO 17 17 5333 1 . VAL 18 18 5333 1 . VAL 19 19 5333 1 . PHE 20 20 5333 1 . ASN 21 21 5333 1 . HIS 22 22 5333 1 . SER 23 23 5333 1 . THR 24 24 5333 1 . HIS 25 25 5333 1 . LYS 26 26 5333 1 . ALA 27 27 5333 1 . VAL 28 28 5333 1 . LYS 29 29 5333 1 . CYS 30 30 5333 1 . GLY 31 31 5333 1 . ASP 32 32 5333 1 . CYS 33 33 5333 1 . HIS 34 34 5333 1 . HIS 35 35 5333 1 . PRO 36 36 5333 1 . VAL 37 37 5333 1 . ASN 38 38 5333 1 . GLY 39 39 5333 1 . LYS 40 40 5333 1 . GLU 41 41 5333 1 . ASP 42 42 5333 1 . TYR 43 43 5333 1 . GLN 44 44 5333 1 . LYS 45 45 5333 1 . CYS 46 46 5333 1 . ALA 47 47 5333 1 . THR 48 48 5333 1 . ALA 49 49 5333 1 . GLY 50 50 5333 1 . CYS 51 51 5333 1 . HIS 52 52 5333 1 . ASP 53 53 5333 1 . ASN 54 54 5333 1 . MET 55 55 5333 1 . ASP 56 56 5333 1 . LYS 57 57 5333 1 . LYS 58 58 5333 1 . ASP 59 59 5333 1 . LYS 60 60 5333 1 . SER 61 61 5333 1 . ALA 62 62 5333 1 . LYS 63 63 5333 1 . GLY 64 64 5333 1 . TYR 65 65 5333 1 . TYR 66 66 5333 1 . HIS 67 67 5333 1 . ALA 68 68 5333 1 . MET 69 69 5333 1 . HIS 70 70 5333 1 . ASP 71 71 5333 1 . LYS 72 72 5333 1 . GLY 73 73 5333 1 . THR 74 74 5333 1 . LYS 75 75 5333 1 . PHE 76 76 5333 1 . LYS 77 77 5333 1 . SER 78 78 5333 1 . CYS 79 79 5333 1 . VAL 80 80 5333 1 . GLY 81 81 5333 1 . CYS 82 82 5333 1 . HIS 83 83 5333 1 . LEU 84 84 5333 1 . GLU 85 85 5333 1 . THR 86 86 5333 1 . ALA 87 87 5333 1 . GLY 88 88 5333 1 . ALA 89 89 5333 1 . ASP 90 90 5333 1 . ALA 91 91 5333 1 . ALA 92 92 5333 1 . LYS 93 93 5333 1 . LYS 94 94 5333 1 . LYS 95 95 5333 1 . GLU 96 96 5333 1 . LEU 97 97 5333 1 . THR 98 98 5333 1 . GLY 99 99 5333 1 . CYS 100 100 5333 1 . LYS 101 101 5333 1 . GLY 102 102 5333 1 . SER 103 103 5333 1 . LYS 104 104 5333 1 . CYS 105 105 5333 1 . HIS 106 106 5333 1 . SER 107 107 5333 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 5333 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEM . 5333 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 5333 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $cytochrome_c3 . 883 organism . 'Desulfovibrio vulgaris' . . . Bacteria . Desulfovibrio vulgaris . . . . . . . . . . . . . . . . . . 'Miyazaki F' . . 5333 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 5333 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $cytochrome_c3 . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5333 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 5333 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:10:54 2011 ; _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 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 5333 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 5333 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 5333 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 5333 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 5333 HEM 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 5333 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 5333 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 5333 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 5333 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 . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 5333 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 5333 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 5333 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 5333 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 5333 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 5333 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 5333 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 5333 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 5333 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 5333 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 5333 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 5333 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 5333 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 5333 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 5333 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 5333 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 5333 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 5333 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 5333 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 5333 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 5333 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 5333 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 5333 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 5333 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 5333 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 5333 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 5333 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 5333 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 5333 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 5333 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 5333 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 5333 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 5333 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 5333 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 5333 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 5333 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 5333 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 5333 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 5333 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 5333 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 5333 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 5333 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 5333 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 5333 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 5333 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 5333 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 5333 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 5333 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 5333 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 5333 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 5333 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 5333 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 5333 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 5333 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 5333 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 5333 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 5333 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 5333 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 5333 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 5333 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 5333 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 5333 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 5333 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 5333 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 5333 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 5333 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 5333 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 5333 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 5333 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 5333 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 5333 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 5333 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 5333 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 5333 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 5333 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 . 5333 HEM 2 . DOUB CHA C4D yes N 2 . 5333 HEM 3 . SING CHA HHA no N 3 . 5333 HEM 4 . SING CHB C4A yes N 4 . 5333 HEM 5 . DOUB CHB C1B yes N 5 . 5333 HEM 6 . SING CHB HHB no N 6 . 5333 HEM 7 . SING CHC C4B yes N 7 . 5333 HEM 8 . DOUB CHC C1C yes N 8 . 5333 HEM 9 . SING CHC HHC no N 9 . 5333 HEM 10 . DOUB CHD C4C yes N 10 . 5333 HEM 11 . SING CHD C1D yes N 11 . 5333 HEM 12 . SING CHD HHD no N 12 . 5333 HEM 13 . DOUB C1A C2A yes N 13 . 5333 HEM 14 . SING C1A NA yes N 14 . 5333 HEM 15 . SING C2A C3A yes N 15 . 5333 HEM 16 . SING C2A CAA no N 16 . 5333 HEM 17 . DOUB C3A C4A yes N 17 . 5333 HEM 18 . SING C3A CMA no N 18 . 5333 HEM 19 . SING C4A NA yes N 19 . 5333 HEM 20 . SING CMA HMA no N 20 . 5333 HEM 21 . SING CMA HMAA no N 21 . 5333 HEM 22 . SING CMA HMAB no N 22 . 5333 HEM 23 . SING CAA CBA no N 23 . 5333 HEM 24 . SING CAA HAA no N 24 . 5333 HEM 25 . SING CAA HAAA no N 25 . 5333 HEM 26 . SING CBA CGA no N 26 . 5333 HEM 27 . SING CBA HBA no N 27 . 5333 HEM 28 . SING CBA HBAA no N 28 . 5333 HEM 29 . DOUB CGA O1A no N 29 . 5333 HEM 30 . SING CGA O2A no N 30 . 5333 HEM 31 . SING C1B C2B no N 31 . 5333 HEM 32 . SING C1B NB yes N 32 . 5333 HEM 33 . DOUB C2B C3B yes N 33 . 5333 HEM 34 . SING C2B CMB yes N 34 . 5333 HEM 35 . SING C3B C4B no N 35 . 5333 HEM 36 . SING C3B CAB yes N 36 . 5333 HEM 37 . DOUB C4B NB no N 37 . 5333 HEM 38 . SING CMB HMB yes N 38 . 5333 HEM 39 . SING CMB HMBA no N 39 . 5333 HEM 40 . SING CMB HMBB no N 40 . 5333 HEM 41 . DOUB CAB CBB no N 41 . 5333 HEM 42 . SING CAB HAB no N 42 . 5333 HEM 43 . SING CBB HBB no N 43 . 5333 HEM 44 . SING CBB HBBA no N 44 . 5333 HEM 45 . SING C1C C2C no N 45 . 5333 HEM 46 . SING C1C NC yes N 46 . 5333 HEM 47 . DOUB C2C C3C yes N 47 . 5333 HEM 48 . SING C2C CMC yes N 48 . 5333 HEM 49 . SING C3C C4C no N 49 . 5333 HEM 50 . SING C3C CAC yes N 50 . 5333 HEM 51 . SING C4C NC no N 51 . 5333 HEM 52 . SING CMC HMC yes N 52 . 5333 HEM 53 . SING CMC HMCA no N 53 . 5333 HEM 54 . SING CMC HMCB no N 54 . 5333 HEM 55 . DOUB CAC CBC no N 55 . 5333 HEM 56 . SING CAC HAC no N 56 . 5333 HEM 57 . SING CBC HBC no N 57 . 5333 HEM 58 . SING CBC HBCA no N 58 . 5333 HEM 59 . SING C1D C2D no N 59 . 5333 HEM 60 . DOUB C1D ND yes N 60 . 5333 HEM 61 . DOUB C2D C3D yes N 61 . 5333 HEM 62 . SING C2D CMD yes N 62 . 5333 HEM 63 . SING C3D C4D no N 63 . 5333 HEM 64 . SING C3D CAD yes N 64 . 5333 HEM 65 . SING C4D ND no N 65 . 5333 HEM 66 . SING CMD HMD yes N 66 . 5333 HEM 67 . SING CMD HMDA no N 67 . 5333 HEM 68 . SING CMD HMDB no N 68 . 5333 HEM 69 . SING CAD CBD no N 69 . 5333 HEM 70 . SING CAD HAD no N 70 . 5333 HEM 71 . SING CAD HADA no N 71 . 5333 HEM 72 . SING CBD CGD no N 72 . 5333 HEM 73 . SING CBD HBD no N 73 . 5333 HEM 74 . SING CBD HBDA no N 74 . 5333 HEM 75 . DOUB CGD O1D no N 75 . 5333 HEM 76 . SING CGD O2D no N 76 . 5333 HEM 77 . SING O2A H2A no N 77 . 5333 HEM 78 . SING O2D H2D no N 78 . 5333 HEM 79 . SING FE NA no N 79 . 5333 HEM 80 . SING FE NB no N 80 . 5333 HEM 81 . SING FE NC no N 81 . 5333 HEM 82 . SING FE ND no N 82 . 5333 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 5333 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . 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 'cytochrome c3' [U-15N] . . 1 $cytochrome_c3 . . . 1.0 2.0 mM . . . . 5333 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditon _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditon _Sample_condition_list.Entry_ID 5333 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.1 na 5333 1 temperature 303 1 K 5333 1 stop_ save_ ############################ # Computer software used # ############################ save_software _Software.Sf_category software _Software.Sf_framecode software _Software.Entry_ID 5333 _Software.ID 1 _Software.Name NMR-Pipe/Pipp _Software.Version 4.0 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 5333 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 5333 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer3 _NMR_spectrometer.Entry_ID 5333 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5333 _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 NMR_spectrometer1 Bruker DRX . 600 . . . 5333 1 2 NMR_spectrometer2 Bruker AMX . 500 . . . 5333 1 3 NMR_spectrometer3 Bruker DRX . 400 . . . 5333 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 5333 _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 '1H-15N NOESY' . . . . . . . . . . . 1 $sample . . . 1 $sample_conditon . . . . . . . . . . . . . . . . . . . . . 5333 1 2 '1H-15N TOCSY' . . . . . . . . . . . 1 $sample . . . 1 $sample_conditon . . . . . . . . . . . . . . . . . . . . . 5333 1 3 NOESY . . . . . . . . . . . 1 $sample . . . 1 $sample_conditon . . . . . . . . . . . . . . . . . . . . . 5333 1 4 DQF-COSY . . . . . . . . . . . 1 $sample . . . 1 $sample_conditon . . . . . . . . . . . . . . . . . . . . . 5333 1 5 E-COSY . . . . . . . . . . . 1 $sample . . . 1 $sample_conditon . . . . . . . . . . . . . . . . . . . . . 5333 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5333 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5333 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5333 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5333 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5333 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name E-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5333 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 5333 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5333 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_shift1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift1 _Assigned_chem_shift_list.Entry_ID 5333 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditon _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '1H-15N NOESY' 1 $sample . 5333 1 2 '1H-15N TOCSY' 1 $sample . 5333 1 3 NOESY 1 $sample . 5333 1 4 DQF-COSY 1 $sample . 5333 1 5 E-COSY 1 $sample . 5333 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 4.68 0.02 . 1 . . . . . . . . 5333 1 2 . 1 1 1 1 ALA HB1 H 1 1.49 0.02 . 1 . . . . . . . . 5333 1 3 . 1 1 1 1 ALA HB2 H 1 1.49 0.02 . 1 . . . . . . . . 5333 1 4 . 1 1 1 1 ALA HB3 H 1 1.49 0.02 . 1 . . . . . . . . 5333 1 5 . 1 1 2 2 PRO HA H 1 4.61 0.02 . 1 . . . . . . . . 5333 1 6 . 1 1 2 2 PRO HB2 H 1 2.45 0.02 . 2 . . . . . . . . 5333 1 7 . 1 1 2 2 PRO HB3 H 1 2.18 0.02 . 2 . . . . . . . . 5333 1 8 . 1 1 2 2 PRO HG2 H 1 2.23 0.02 . 1 . . . . . . . . 5333 1 9 . 1 1 2 2 PRO HG3 H 1 2.23 0.02 . 1 . . . . . . . . 5333 1 10 . 1 1 2 2 PRO HD2 H 1 3.89 0.02 . 2 . . . . . . . . 5333 1 11 . 1 1 2 2 PRO HD3 H 1 3.66 0.02 . 2 . . . . . . . . 5333 1 12 . 1 1 3 3 LYS H H 1 8.27 0.02 . 1 . . . . . . . . 5333 1 13 . 1 1 3 3 LYS HA H 1 4.43 0.02 . 1 . . . . . . . . 5333 1 14 . 1 1 3 3 LYS HB2 H 1 1.71 0.02 . 2 . . . . . . . . 5333 1 15 . 1 1 3 3 LYS HB3 H 1 1.67 0.02 . 2 . . . . . . . . 5333 1 16 . 1 1 3 3 LYS HG2 H 1 1.27 0.02 . 1 . . . . . . . . 5333 1 17 . 1 1 3 3 LYS HG3 H 1 1.27 0.02 . 1 . . . . . . . . 5333 1 18 . 1 1 3 3 LYS HD2 H 1 1.80 0.02 . 1 . . . . . . . . 5333 1 19 . 1 1 3 3 LYS HD3 H 1 1.80 0.02 . 1 . . . . . . . . 5333 1 20 . 1 1 3 3 LYS HE2 H 1 2.89 0.02 . 1 . . . . . . . . 5333 1 21 . 1 1 3 3 LYS HE3 H 1 2.89 0.02 . 1 . . . . . . . . 5333 1 22 . 1 1 3 3 LYS N N 15 120.7 0.05 . 1 . . . . . . . . 5333 1 23 . 1 1 4 4 ALA H H 1 8.23 0.02 . 1 . . . . . . . . 5333 1 24 . 1 1 4 4 ALA HA H 1 3.44 0.02 . 1 . . . . . . . . 5333 1 25 . 1 1 4 4 ALA HB1 H 1 -0.17 0.02 . 1 . . . . . . . . 5333 1 26 . 1 1 4 4 ALA HB2 H 1 -0.17 0.02 . 1 . . . . . . . . 5333 1 27 . 1 1 4 4 ALA HB3 H 1 -0.17 0.02 . 1 . . . . . . . . 5333 1 28 . 1 1 4 4 ALA N N 15 127.3 0.05 . 1 . . . . . . . . 5333 1 29 . 1 1 5 5 PRO HA H 1 3.77 0.02 . 1 . . . . . . . . 5333 1 30 . 1 1 5 5 PRO HB2 H 1 0.58 0.02 . 2 . . . . . . . . 5333 1 31 . 1 1 5 5 PRO HB3 H 1 1.73 0.02 . 2 . . . . . . . . 5333 1 32 . 1 1 5 5 PRO HG2 H 1 -0.60 0.02 . 2 . . . . . . . . 5333 1 33 . 1 1 5 5 PRO HG3 H 1 0.78 0.02 . 2 . . . . . . . . 5333 1 34 . 1 1 5 5 PRO HD2 H 1 -1.90 0.02 . 2 . . . . . . . . 5333 1 35 . 1 1 5 5 PRO HD3 H 1 1.88 0.02 . 2 . . . . . . . . 5333 1 36 . 1 1 6 6 ALA H H 1 7.52 0.02 . 1 . . . . . . . . 5333 1 37 . 1 1 6 6 ALA HA H 1 3.79 0.02 . 1 . . . . . . . . 5333 1 38 . 1 1 6 6 ALA HB1 H 1 1.12 0.02 . 1 . . . . . . . . 5333 1 39 . 1 1 6 6 ALA HB2 H 1 1.12 0.02 . 1 . . . . . . . . 5333 1 40 . 1 1 6 6 ALA HB3 H 1 1.12 0.02 . 1 . . . . . . . . 5333 1 41 . 1 1 6 6 ALA N N 15 119.6 0.05 . 1 . . . . . . . . 5333 1 42 . 1 1 7 7 ASP H H 1 7.98 0.02 . 1 . . . . . . . . 5333 1 43 . 1 1 7 7 ASP HA H 1 4.47 0.02 . 1 . . . . . . . . 5333 1 44 . 1 1 7 7 ASP HB2 H 1 2.17 0.02 . 1 . . . . . . . . 5333 1 45 . 1 1 7 7 ASP HB3 H 1 2.54 0.02 . 1 . . . . . . . . 5333 1 46 . 1 1 7 7 ASP N N 15 119.8 0.05 . 1 . . . . . . . . 5333 1 47 . 1 1 8 8 GLY H H 1 8.27 0.02 . 1 . . . . . . . . 5333 1 48 . 1 1 8 8 GLY HA2 H 1 3.84 0.02 . 2 . . . . . . . . 5333 1 49 . 1 1 8 8 GLY HA3 H 1 3.27 0.02 . 2 . . . . . . . . 5333 1 50 . 1 1 8 8 GLY N N 15 105.6 0.05 . 1 . . . . . . . . 5333 1 51 . 1 1 9 9 LEU H H 1 7.22 0.02 . 1 . . . . . . . . 5333 1 52 . 1 1 9 9 LEU HA H 1 4.24 0.02 . 1 . . . . . . . . 5333 1 53 . 1 1 9 9 LEU HB2 H 1 2.01 0.02 . 2 . . . . . . . . 5333 1 54 . 1 1 9 9 LEU HB3 H 1 1.97 0.02 . 2 . . . . . . . . 5333 1 55 . 1 1 9 9 LEU HG H 1 1.63 0.02 . 1 . . . . . . . . 5333 1 56 . 1 1 9 9 LEU HD11 H 1 0.74 0.02 . 1 . . . . . . . . 5333 1 57 . 1 1 9 9 LEU HD12 H 1 0.74 0.02 . 1 . . . . . . . . 5333 1 58 . 1 1 9 9 LEU HD13 H 1 0.74 0.02 . 1 . . . . . . . . 5333 1 59 . 1 1 9 9 LEU HD21 H 1 0.95 0.02 . 1 . . . . . . . . 5333 1 60 . 1 1 9 9 LEU HD22 H 1 0.95 0.02 . 1 . . . . . . . . 5333 1 61 . 1 1 9 9 LEU HD23 H 1 0.95 0.02 . 1 . . . . . . . . 5333 1 62 . 1 1 9 9 LEU N N 15 122.1 0.05 . 1 . . . . . . . . 5333 1 63 . 1 1 10 10 LYS H H 1 8.73 0.02 . 1 . . . . . . . . 5333 1 64 . 1 1 10 10 LYS HA H 1 4.61 0.02 . 1 . . . . . . . . 5333 1 65 . 1 1 10 10 LYS HB2 H 1 1.86 0.02 . 2 . . . . . . . . 5333 1 66 . 1 1 10 10 LYS HB3 H 1 1.83 0.02 . 2 . . . . . . . . 5333 1 67 . 1 1 10 10 LYS HG2 H 1 1.45 0.02 . 2 . . . . . . . . 5333 1 68 . 1 1 10 10 LYS HG3 H 1 1.35 0.02 . 2 . . . . . . . . 5333 1 69 . 1 1 10 10 LYS HD2 H 1 1.73 0.02 . 1 . . . . . . . . 5333 1 70 . 1 1 10 10 LYS HD3 H 1 1.73 0.02 . 1 . . . . . . . . 5333 1 71 . 1 1 10 10 LYS HE2 H 1 2.95 0.02 . 2 . . . . . . . . 5333 1 72 . 1 1 10 10 LYS HE3 H 1 3.05 0.02 . 2 . . . . . . . . 5333 1 73 . 1 1 10 10 LYS N N 15 124.6 0.05 . 1 . . . . . . . . 5333 1 74 . 1 1 11 11 MET H H 1 9.76 0.02 . 1 . . . . . . . . 5333 1 75 . 1 1 11 11 MET HA H 1 4.85 0.02 . 1 . . . . . . . . 5333 1 76 . 1 1 11 11 MET HB2 H 1 3.08 0.02 . 1 . . . . . . . . 5333 1 77 . 1 1 11 11 MET HB3 H 1 3.08 0.02 . 1 . . . . . . . . 5333 1 78 . 1 1 11 11 MET HG2 H 1 3.08 0.02 . 1 . . . . . . . . 5333 1 79 . 1 1 11 11 MET HG3 H 1 3.08 0.02 . 1 . . . . . . . . 5333 1 80 . 1 1 11 11 MET HE1 H 1 1.75 0.02 . 1 . . . . . . . . 5333 1 81 . 1 1 11 11 MET HE2 H 1 1.75 0.02 . 1 . . . . . . . . 5333 1 82 . 1 1 11 11 MET HE3 H 1 1.75 0.02 . 1 . . . . . . . . 5333 1 83 . 1 1 11 11 MET N N 15 131.8 0.05 . 1 . . . . . . . . 5333 1 84 . 1 1 12 12 ASP H H 1 8.12 0.02 . 1 . . . . . . . . 5333 1 85 . 1 1 12 12 ASP HA H 1 5.23 0.02 . 1 . . . . . . . . 5333 1 86 . 1 1 12 12 ASP HB2 H 1 3.09 0.02 . 2 . . . . . . . . 5333 1 87 . 1 1 12 12 ASP HB3 H 1 2.27 0.02 . 2 . . . . . . . . 5333 1 88 . 1 1 12 12 ASP N N 15 124.6 0.05 . 1 . . . . . . . . 5333 1 89 . 1 1 13 13 LYS H H 1 11.00 0.02 . 1 . . . . . . . . 5333 1 90 . 1 1 13 13 LYS HA H 1 4.42 0.02 . 1 . . . . . . . . 5333 1 91 . 1 1 13 13 LYS HB2 H 1 2.24 0.02 . 2 . . . . . . . . 5333 1 92 . 1 1 13 13 LYS HB3 H 1 2.13 0.02 . 2 . . . . . . . . 5333 1 93 . 1 1 13 13 LYS HG2 H 1 1.78 0.02 . 1 . . . . . . . . 5333 1 94 . 1 1 13 13 LYS HG3 H 1 1.78 0.02 . 1 . . . . . . . . 5333 1 95 . 1 1 13 13 LYS HD2 H 1 1.16 0.02 . 1 . . . . . . . . 5333 1 96 . 1 1 13 13 LYS HD3 H 1 1.16 0.02 . 1 . . . . . . . . 5333 1 97 . 1 1 13 13 LYS HE2 H 1 2.95 0.02 . 1 . . . . . . . . 5333 1 98 . 1 1 13 13 LYS HE3 H 1 2.95 0.02 . 1 . . . . . . . . 5333 1 99 . 1 1 13 13 LYS N N 15 123.5 0.05 . 1 . . . . . . . . 5333 1 100 . 1 1 14 14 THR H H 1 11.00 0.02 . 1 . . . . . . . . 5333 1 101 . 1 1 14 14 THR HA H 1 5.20 0.02 . 1 . . . . . . . . 5333 1 102 . 1 1 14 14 THR HB H 1 5.20 0.02 . 1 . . . . . . . . 5333 1 103 . 1 1 14 14 THR HG21 H 1 2.08 0.02 . 1 . . . . . . . . 5333 1 104 . 1 1 14 14 THR HG22 H 1 2.08 0.02 . 1 . . . . . . . . 5333 1 105 . 1 1 14 14 THR HG23 H 1 2.08 0.02 . 1 . . . . . . . . 5333 1 106 . 1 1 14 14 THR N N 15 115.4 0.05 . 1 . . . . . . . . 5333 1 107 . 1 1 15 15 LYS H H 1 8.58 0.02 . 1 . . . . . . . . 5333 1 108 . 1 1 15 15 LYS HA H 1 4.47 0.02 . 1 . . . . . . . . 5333 1 109 . 1 1 15 15 LYS HB2 H 1 2.08 0.02 . 1 . . . . . . . . 5333 1 110 . 1 1 15 15 LYS HB3 H 1 2.08 0.02 . 1 . . . . . . . . 5333 1 111 . 1 1 15 15 LYS HG2 H 1 1.74 0.02 . 1 . . . . . . . . 5333 1 112 . 1 1 15 15 LYS HG3 H 1 1.74 0.02 . 1 . . . . . . . . 5333 1 113 . 1 1 15 15 LYS HD2 H 1 1.85 0.02 . 1 . . . . . . . . 5333 1 114 . 1 1 15 15 LYS HD3 H 1 1.85 0.02 . 1 . . . . . . . . 5333 1 115 . 1 1 15 15 LYS HE2 H 1 3.16 0.02 . 1 . . . . . . . . 5333 1 116 . 1 1 15 15 LYS HE3 H 1 3.16 0.02 . 1 . . . . . . . . 5333 1 117 . 1 1 15 15 LYS N N 15 114.4 0.05 . 1 . . . . . . . . 5333 1 118 . 1 1 16 16 GLN H H 1 9.32 0.02 . 1 . . . . . . . . 5333 1 119 . 1 1 16 16 GLN HA H 1 4.50 0.02 . 1 . . . . . . . . 5333 1 120 . 1 1 16 16 GLN HB2 H 1 1.15 0.02 . 2 . . . . . . . . 5333 1 121 . 1 1 16 16 GLN HB3 H 1 0.50 0.02 . 2 . . . . . . . . 5333 1 122 . 1 1 16 16 GLN HG2 H 1 1.78 0.02 . 2 . . . . . . . . 5333 1 123 . 1 1 16 16 GLN HG3 H 1 1.65 0.02 . 2 . . . . . . . . 5333 1 124 . 1 1 16 16 GLN HE21 H 1 4.86 0.02 . 2 . . . . . . . . 5333 1 125 . 1 1 16 16 GLN HE22 H 1 2.10 0.02 . 2 . . . . . . . . 5333 1 126 . 1 1 16 16 GLN N N 15 121.8 0.05 . 1 . . . . . . . . 5333 1 127 . 1 1 16 16 GLN NE2 N 15 104.5 0.05 . 1 . . . . . . . . 5333 1 128 . 1 1 17 17 PRO HA H 1 5.41 0.02 . 1 . . . . . . . . 5333 1 129 . 1 1 17 17 PRO HB2 H 1 1.73 0.02 . 2 . . . . . . . . 5333 1 130 . 1 1 17 17 PRO HB3 H 1 2.28 0.02 . 2 . . . . . . . . 5333 1 131 . 1 1 17 17 PRO HG2 H 1 1.94 0.02 . 1 . . . . . . . . 5333 1 132 . 1 1 17 17 PRO HG3 H 1 1.94 0.02 . 1 . . . . . . . . 5333 1 133 . 1 1 17 17 PRO HD2 H 1 3.38 0.02 . 2 . . . . . . . . 5333 1 134 . 1 1 17 17 PRO HD3 H 1 3.17 0.02 . 2 . . . . . . . . 5333 1 135 . 1 1 18 18 VAL H H 1 9.11 0.02 . 1 . . . . . . . . 5333 1 136 . 1 1 18 18 VAL HA H 1 4.37 0.02 . 1 . . . . . . . . 5333 1 137 . 1 1 18 18 VAL HB H 1 2.46 0.02 . 1 . . . . . . . . 5333 1 138 . 1 1 18 18 VAL HG11 H 1 0.16 0.02 . 1 . . . . . . . . 5333 1 139 . 1 1 18 18 VAL HG12 H 1 0.16 0.02 . 1 . . . . . . . . 5333 1 140 . 1 1 18 18 VAL HG13 H 1 0.16 0.02 . 1 . . . . . . . . 5333 1 141 . 1 1 18 18 VAL HG21 H 1 1.74 0.02 . 1 . . . . . . . . 5333 1 142 . 1 1 18 18 VAL HG22 H 1 1.74 0.02 . 1 . . . . . . . . 5333 1 143 . 1 1 18 18 VAL HG23 H 1 1.74 0.02 . 1 . . . . . . . . 5333 1 144 . 1 1 18 18 VAL N N 15 124.3 0.05 . 1 . . . . . . . . 5333 1 145 . 1 1 19 19 VAL H H 1 8.24 0.02 . 1 . . . . . . . . 5333 1 146 . 1 1 19 19 VAL HA H 1 4.65 0.02 . 1 . . . . . . . . 5333 1 147 . 1 1 19 19 VAL HB H 1 2.03 0.02 . 1 . . . . . . . . 5333 1 148 . 1 1 19 19 VAL HG11 H 1 0.74 0.02 . 1 . . . . . . . . 5333 1 149 . 1 1 19 19 VAL HG12 H 1 0.74 0.02 . 1 . . . . . . . . 5333 1 150 . 1 1 19 19 VAL HG13 H 1 0.74 0.02 . 1 . . . . . . . . 5333 1 151 . 1 1 19 19 VAL HG21 H 1 0.96 0.02 . 1 . . . . . . . . 5333 1 152 . 1 1 19 19 VAL HG22 H 1 0.96 0.02 . 1 . . . . . . . . 5333 1 153 . 1 1 19 19 VAL HG23 H 1 0.96 0.02 . 1 . . . . . . . . 5333 1 154 . 1 1 19 19 VAL N N 15 126.6 0.05 . 1 . . . . . . . . 5333 1 155 . 1 1 20 20 PHE H H 1 9.54 0.02 . 1 . . . . . . . . 5333 1 156 . 1 1 20 20 PHE HA H 1 4.65 0.02 . 1 . . . . . . . . 5333 1 157 . 1 1 20 20 PHE HB2 H 1 3.34 0.02 . 1 . . . . . . . . 5333 1 158 . 1 1 20 20 PHE HB3 H 1 2.74 0.02 . 1 . . . . . . . . 5333 1 159 . 1 1 20 20 PHE HD1 H 1 7.14 0.02 . 1 . . . . . . . . 5333 1 160 . 1 1 20 20 PHE HD2 H 1 4.89 0.02 . 1 . . . . . . . . 5333 1 161 . 1 1 20 20 PHE HE1 H 1 0.80 0.02 . 1 . . . . . . . . 5333 1 162 . 1 1 20 20 PHE HE2 H 1 3.84 0.02 . 1 . . . . . . . . 5333 1 163 . 1 1 20 20 PHE HZ H 1 4.55 0.02 . 1 . . . . . . . . 5333 1 164 . 1 1 20 20 PHE N N 15 128.2 0.05 . 1 . . . . . . . . 5333 1 165 . 1 1 21 21 ASN H H 1 7.95 0.02 . 1 . . . . . . . . 5333 1 166 . 1 1 21 21 ASN HA H 1 4.23 0.02 . 1 . . . . . . . . 5333 1 167 . 1 1 21 21 ASN HB2 H 1 2.08 0.02 . 2 . . . . . . . . 5333 1 168 . 1 1 21 21 ASN HB3 H 1 1.82 0.02 . 2 . . . . . . . . 5333 1 169 . 1 1 21 21 ASN HD21 H 1 8.64 0.02 . 2 . . . . . . . . 5333 1 170 . 1 1 21 21 ASN HD22 H 1 6.46 0.02 . 2 . . . . . . . . 5333 1 171 . 1 1 21 21 ASN N N 15 127.7 0.05 . 1 . . . . . . . . 5333 1 172 . 1 1 21 21 ASN ND2 N 15 118.5 0.05 . 1 . . . . . . . . 5333 1 173 . 1 1 22 22 HIS H H 1 7.59 0.02 . 1 . . . . . . . . 5333 1 174 . 1 1 22 22 HIS HA H 1 1.46 0.02 . 1 . . . . . . . . 5333 1 175 . 1 1 22 22 HIS HB2 H 1 1.19 0.02 . 2 . . . . . . . . 5333 1 176 . 1 1 22 22 HIS HB3 H 1 1.03 0.02 . 2 . . . . . . . . 5333 1 177 . 1 1 22 22 HIS HD1 H 1 9.33 0.02 . 1 . . . . . . . . 5333 1 178 . 1 1 22 22 HIS HD2 H 1 0.73 0.02 . 1 . . . . . . . . 5333 1 179 . 1 1 22 22 HIS HE1 H 1 1.43 0.02 . 1 . . . . . . . . 5333 1 180 . 1 1 22 22 HIS N N 15 126.6 0.05 . 1 . . . . . . . . 5333 1 181 . 1 1 22 22 HIS ND1 N 15 164.0 0.05 . 1 . . . . . . . . 5333 1 182 . 1 1 23 23 SER H H 1 9.10 0.02 . 1 . . . . . . . . 5333 1 183 . 1 1 23 23 SER HA H 1 3.46 0.02 . 1 . . . . . . . . 5333 1 184 . 1 1 23 23 SER HB2 H 1 3.45 0.02 . 2 . . . . . . . . 5333 1 185 . 1 1 23 23 SER HB3 H 1 3.43 0.02 . 2 . . . . . . . . 5333 1 186 . 1 1 23 23 SER N N 15 118.1 0.05 . 1 . . . . . . . . 5333 1 187 . 1 1 24 24 THR H H 1 5.76 0.02 . 1 . . . . . . . . 5333 1 188 . 1 1 24 24 THR HA H 1 3.27 0.02 . 1 . . . . . . . . 5333 1 189 . 1 1 24 24 THR HB H 1 2.61 0.02 . 1 . . . . . . . . 5333 1 190 . 1 1 24 24 THR HG21 H 1 -0.18 0.02 . 1 . . . . . . . . 5333 1 191 . 1 1 24 24 THR HG22 H 1 -0.18 0.02 . 1 . . . . . . . . 5333 1 192 . 1 1 24 24 THR HG23 H 1 -0.18 0.02 . 1 . . . . . . . . 5333 1 193 . 1 1 24 24 THR N N 15 118.8 0.05 . 1 . . . . . . . . 5333 1 194 . 1 1 25 25 HIS H H 1 5.89 0.02 . 1 . . . . . . . . 5333 1 195 . 1 1 25 25 HIS HA H 1 3.14 0.02 . 1 . . . . . . . . 5333 1 196 . 1 1 25 25 HIS HB2 H 1 0.77 0.02 . 1 . . . . . . . . 5333 1 197 . 1 1 25 25 HIS HB3 H 1 2.30 0.02 . 1 . . . . . . . . 5333 1 198 . 1 1 25 25 HIS HD1 H 1 6.80 0.02 . 1 . . . . . . . . 5333 1 199 . 1 1 25 25 HIS HD2 H 1 1.04 0.02 . 1 . . . . . . . . 5333 1 200 . 1 1 25 25 HIS HE1 H 1 1.65 0.02 . 1 . . . . . . . . 5333 1 201 . 1 1 25 25 HIS N N 15 116.9 0.05 . 1 . . . . . . . . 5333 1 202 . 1 1 25 25 HIS ND1 N 15 162.2 0.05 . 1 . . . . . . . . 5333 1 203 . 1 1 26 26 LYS H H 1 6.37 0.02 . 1 . . . . . . . . 5333 1 204 . 1 1 26 26 LYS HA H 1 4.08 0.02 . 1 . . . . . . . . 5333 1 205 . 1 1 26 26 LYS HB2 H 1 1.74 0.02 . 1 . . . . . . . . 5333 1 206 . 1 1 26 26 LYS HB3 H 1 1.74 0.02 . 1 . . . . . . . . 5333 1 207 . 1 1 26 26 LYS HG2 H 1 1.31 0.02 . 1 . . . . . . . . 5333 1 208 . 1 1 26 26 LYS HG3 H 1 1.31 0.02 . 1 . . . . . . . . 5333 1 209 . 1 1 26 26 LYS HD2 H 1 1.53 0.02 . 1 . . . . . . . . 5333 1 210 . 1 1 26 26 LYS HD3 H 1 1.53 0.02 . 1 . . . . . . . . 5333 1 211 . 1 1 26 26 LYS HE2 H 1 2.85 0.02 . 1 . . . . . . . . 5333 1 212 . 1 1 26 26 LYS HE3 H 1 2.85 0.02 . 1 . . . . . . . . 5333 1 213 . 1 1 26 26 LYS N N 15 117.1 0.05 . 1 . . . . . . . . 5333 1 214 . 1 1 27 27 ALA H H 1 8.52 0.02 . 1 . . . . . . . . 5333 1 215 . 1 1 27 27 ALA HA H 1 4.44 0.02 . 1 . . . . . . . . 5333 1 216 . 1 1 27 27 ALA HB1 H 1 1.53 0.02 . 1 . . . . . . . . 5333 1 217 . 1 1 27 27 ALA HB2 H 1 1.53 0.02 . 1 . . . . . . . . 5333 1 218 . 1 1 27 27 ALA HB3 H 1 1.53 0.02 . 1 . . . . . . . . 5333 1 219 . 1 1 27 27 ALA N N 15 121.1 0.05 . 1 . . . . . . . . 5333 1 220 . 1 1 28 28 VAL H H 1 8.03 0.02 . 1 . . . . . . . . 5333 1 221 . 1 1 28 28 VAL HA H 1 4.40 0.02 . 1 . . . . . . . . 5333 1 222 . 1 1 28 28 VAL HB H 1 2.03 0.02 . 1 . . . . . . . . 5333 1 223 . 1 1 28 28 VAL HG11 H 1 1.72 0.02 . 1 . . . . . . . . 5333 1 224 . 1 1 28 28 VAL HG12 H 1 1.72 0.02 . 1 . . . . . . . . 5333 1 225 . 1 1 28 28 VAL HG13 H 1 1.72 0.02 . 1 . . . . . . . . 5333 1 226 . 1 1 28 28 VAL HG21 H 1 1.32 0.02 . 1 . . . . . . . . 5333 1 227 . 1 1 28 28 VAL HG22 H 1 1.32 0.02 . 1 . . . . . . . . 5333 1 228 . 1 1 28 28 VAL HG23 H 1 1.32 0.02 . 1 . . . . . . . . 5333 1 229 . 1 1 28 28 VAL N N 15 122.9 0.05 . 1 . . . . . . . . 5333 1 230 . 1 1 29 29 LYS H H 1 8.78 0.02 . 1 . . . . . . . . 5333 1 231 . 1 1 29 29 LYS HA H 1 4.60 0.02 . 1 . . . . . . . . 5333 1 232 . 1 1 29 29 LYS HB2 H 1 1.84 0.02 . 2 . . . . . . . . 5333 1 233 . 1 1 29 29 LYS HB3 H 1 1.88 0.02 . 2 . . . . . . . . 5333 1 234 . 1 1 29 29 LYS HG2 H 1 1.65 0.02 . 2 . . . . . . . . 5333 1 235 . 1 1 29 29 LYS HG3 H 1 1.62 0.02 . 2 . . . . . . . . 5333 1 236 . 1 1 29 29 LYS HD2 H 1 1.75 0.02 . 1 . . . . . . . . 5333 1 237 . 1 1 29 29 LYS HD3 H 1 1.75 0.02 . 1 . . . . . . . . 5333 1 238 . 1 1 29 29 LYS HE2 H 1 3.05 0.02 . 1 . . . . . . . . 5333 1 239 . 1 1 29 29 LYS HE3 H 1 3.05 0.02 . 1 . . . . . . . . 5333 1 240 . 1 1 29 29 LYS N N 15 126.2 0.05 . 1 . . . . . . . . 5333 1 241 . 1 1 30 30 CYS H H 1 8.41 0.02 . 1 . . . . . . . . 5333 1 242 . 1 1 30 30 CYS HA H 1 5.14 0.02 . 1 . . . . . . . . 5333 1 243 . 1 1 30 30 CYS HB2 H 1 2.47 0.02 . 2 . . . . . . . . 5333 1 244 . 1 1 30 30 CYS HB3 H 1 2.48 0.02 . 2 . . . . . . . . 5333 1 245 . 1 1 30 30 CYS N N 15 118.4 0.05 . 1 . . . . . . . . 5333 1 246 . 1 1 31 31 GLY H H 1 8.41 0.02 . 1 . . . . . . . . 5333 1 247 . 1 1 31 31 GLY HA2 H 1 3.12 0.02 . 1 . . . . . . . . 5333 1 248 . 1 1 31 31 GLY HA3 H 1 3.25 0.02 . 1 . . . . . . . . 5333 1 249 . 1 1 31 31 GLY N N 15 101.6 0.05 . 1 . . . . . . . . 5333 1 250 . 1 1 32 32 ASP H H 1 7.82 0.02 . 1 . . . . . . . . 5333 1 251 . 1 1 32 32 ASP HA H 1 4.38 0.02 . 1 . . . . . . . . 5333 1 252 . 1 1 32 32 ASP HB2 H 1 3.17 0.02 . 1 . . . . . . . . 5333 1 253 . 1 1 32 32 ASP HB3 H 1 2.79 0.02 . 1 . . . . . . . . 5333 1 254 . 1 1 32 32 ASP N N 15 119.9 0.05 . 1 . . . . . . . . 5333 1 255 . 1 1 33 33 CYS H H 1 6.35 0.02 . 1 . . . . . . . . 5333 1 256 . 1 1 33 33 CYS HA H 1 4.60 0.02 . 1 . . . . . . . . 5333 1 257 . 1 1 33 33 CYS HB2 H 1 1.44 0.02 . 1 . . . . . . . . 5333 1 258 . 1 1 33 33 CYS HB3 H 1 2.19 0.02 . 1 . . . . . . . . 5333 1 259 . 1 1 33 33 CYS N N 15 115.7 0.05 . 1 . . . . . . . . 5333 1 260 . 1 1 34 34 HIS H H 1 6.44 0.02 . 1 . . . . . . . . 5333 1 261 . 1 1 34 34 HIS HA H 1 2.22 0.02 . 1 . . . . . . . . 5333 1 262 . 1 1 34 34 HIS HB2 H 1 0.72 0.02 . 1 . . . . . . . . 5333 1 263 . 1 1 34 34 HIS HB3 H 1 1.05 0.02 . 1 . . . . . . . . 5333 1 264 . 1 1 34 34 HIS HD1 H 1 9.27 0.02 . 1 . . . . . . . . 5333 1 265 . 1 1 34 34 HIS HD2 H 1 0.56 0.02 . 1 . . . . . . . . 5333 1 266 . 1 1 34 34 HIS HE1 H 1 1.14 0.02 . 1 . . . . . . . . 5333 1 267 . 1 1 34 34 HIS N N 15 116.8 0.05 . 1 . . . . . . . . 5333 1 268 . 1 1 34 34 HIS ND1 N 15 161.8 0.05 . 1 . . . . . . . . 5333 1 269 . 1 1 35 35 HIS H H 1 4.45 0.02 . 1 . . . . . . . . 5333 1 270 . 1 1 35 35 HIS HA H 1 3.01 0.02 . 1 . . . . . . . . 5333 1 271 . 1 1 35 35 HIS HB2 H 1 0.21 0.02 . 2 . . . . . . . . 5333 1 272 . 1 1 35 35 HIS HB3 H 1 -0.16 0.02 . 2 . . . . . . . . 5333 1 273 . 1 1 35 35 HIS HD1 H 1 6.97 0.02 . 1 . . . . . . . . 5333 1 274 . 1 1 35 35 HIS HD2 H 1 0.91 0.02 . 1 . . . . . . . . 5333 1 275 . 1 1 35 35 HIS HE1 H 1 0.79 0.02 . 1 . . . . . . . . 5333 1 276 . 1 1 35 35 HIS N N 15 119.7 0.05 . 1 . . . . . . . . 5333 1 277 . 1 1 35 35 HIS ND1 N 15 164.8 0.05 . 1 . . . . . . . . 5333 1 278 . 1 1 36 36 PRO HA H 1 3.57 0.02 . 1 . . . . . . . . 5333 1 279 . 1 1 36 36 PRO HB2 H 1 1.16 0.02 . 1 . . . . . . . . 5333 1 280 . 1 1 36 36 PRO HB3 H 1 1.16 0.02 . 1 . . . . . . . . 5333 1 281 . 1 1 36 36 PRO HG2 H 1 1.43 0.02 . 1 . . . . . . . . 5333 1 282 . 1 1 36 36 PRO HG3 H 1 1.43 0.02 . 1 . . . . . . . . 5333 1 283 . 1 1 36 36 PRO HD2 H 1 3.01 0.02 . 2 . . . . . . . . 5333 1 284 . 1 1 36 36 PRO HD3 H 1 2.45 0.02 . 2 . . . . . . . . 5333 1 285 . 1 1 37 37 VAL H H 1 7.83 0.02 . 1 . . . . . . . . 5333 1 286 . 1 1 37 37 VAL HA H 1 3.58 0.02 . 1 . . . . . . . . 5333 1 287 . 1 1 37 37 VAL HB H 1 1.43 0.02 . 1 . . . . . . . . 5333 1 288 . 1 1 37 37 VAL HG11 H 1 0.83 0.02 . 1 . . . . . . . . 5333 1 289 . 1 1 37 37 VAL HG12 H 1 0.83 0.02 . 1 . . . . . . . . 5333 1 290 . 1 1 37 37 VAL HG13 H 1 0.83 0.02 . 1 . . . . . . . . 5333 1 291 . 1 1 37 37 VAL HG21 H 1 -0.24 0.02 . 1 . . . . . . . . 5333 1 292 . 1 1 37 37 VAL HG22 H 1 -0.24 0.02 . 1 . . . . . . . . 5333 1 293 . 1 1 37 37 VAL HG23 H 1 -0.24 0.02 . 1 . . . . . . . . 5333 1 294 . 1 1 37 37 VAL N N 15 122.0 0.05 . 1 . . . . . . . . 5333 1 295 . 1 1 38 38 ASN H H 1 9.44 0.02 . 1 . . . . . . . . 5333 1 296 . 1 1 38 38 ASN HA H 1 4.29 0.02 . 1 . . . . . . . . 5333 1 297 . 1 1 38 38 ASN HB2 H 1 2.98 0.02 . 1 . . . . . . . . 5333 1 298 . 1 1 38 38 ASN HB3 H 1 2.72 0.02 . 1 . . . . . . . . 5333 1 299 . 1 1 38 38 ASN HD21 H 1 7.70 0.02 . 2 . . . . . . . . 5333 1 300 . 1 1 38 38 ASN HD22 H 1 6.98 0.02 . 2 . . . . . . . . 5333 1 301 . 1 1 38 38 ASN N N 15 126.5 0.05 . 1 . . . . . . . . 5333 1 302 . 1 1 38 38 ASN ND2 N 15 113.0 0.05 . 1 . . . . . . . . 5333 1 303 . 1 1 39 39 GLY H H 1 8.47 0.02 . 1 . . . . . . . . 5333 1 304 . 1 1 39 39 GLY HA2 H 1 3.94 0.02 . 2 . . . . . . . . 5333 1 305 . 1 1 39 39 GLY HA3 H 1 3.37 0.02 . 2 . . . . . . . . 5333 1 306 . 1 1 39 39 GLY N N 15 103.2 0.05 . 1 . . . . . . . . 5333 1 307 . 1 1 40 40 LYS H H 1 7.48 0.02 . 1 . . . . . . . . 5333 1 308 . 1 1 40 40 LYS HA H 1 4.34 0.02 . 1 . . . . . . . . 5333 1 309 . 1 1 40 40 LYS HB2 H 1 1.52 0.02 . 1 . . . . . . . . 5333 1 310 . 1 1 40 40 LYS HB3 H 1 1.52 0.02 . 1 . . . . . . . . 5333 1 311 . 1 1 40 40 LYS HG2 H 1 1.16 0.02 . 2 . . . . . . . . 5333 1 312 . 1 1 40 40 LYS HG3 H 1 1.13 0.02 . 2 . . . . . . . . 5333 1 313 . 1 1 40 40 LYS HD2 H 1 1.57 0.02 . 1 . . . . . . . . 5333 1 314 . 1 1 40 40 LYS HD3 H 1 1.57 0.02 . 1 . . . . . . . . 5333 1 315 . 1 1 40 40 LYS HE2 H 1 2.88 0.02 . 1 . . . . . . . . 5333 1 316 . 1 1 40 40 LYS HE3 H 1 2.88 0.02 . 1 . . . . . . . . 5333 1 317 . 1 1 40 40 LYS N N 15 120.2 0.05 . 1 . . . . . . . . 5333 1 318 . 1 1 41 41 GLU H H 1 8.24 0.02 . 1 . . . . . . . . 5333 1 319 . 1 1 41 41 GLU HA H 1 3.79 0.02 . 1 . . . . . . . . 5333 1 320 . 1 1 41 41 GLU HB2 H 1 1.44 0.02 . 2 . . . . . . . . 5333 1 321 . 1 1 41 41 GLU HB3 H 1 1.59 0.02 . 2 . . . . . . . . 5333 1 322 . 1 1 41 41 GLU HG2 H 1 0.60 0.02 . 2 . . . . . . . . 5333 1 323 . 1 1 41 41 GLU HG3 H 1 -0.10 0.02 . 2 . . . . . . . . 5333 1 324 . 1 1 41 41 GLU N N 15 124.3 0.05 . 1 . . . . . . . . 5333 1 325 . 1 1 42 42 ASP H H 1 7.61 0.02 . 1 . . . . . . . . 5333 1 326 . 1 1 42 42 ASP HA H 1 3.91 0.02 . 1 . . . . . . . . 5333 1 327 . 1 1 42 42 ASP HB2 H 1 2.09 0.02 . 2 . . . . . . . . 5333 1 328 . 1 1 42 42 ASP HB3 H 1 1.98 0.02 . 2 . . . . . . . . 5333 1 329 . 1 1 42 42 ASP N N 15 124.3 0.05 . 1 . . . . . . . . 5333 1 330 . 1 1 43 43 TYR H H 1 7.69 0.02 . 1 . . . . . . . . 5333 1 331 . 1 1 43 43 TYR HA H 1 2.49 0.02 . 1 . . . . . . . . 5333 1 332 . 1 1 43 43 TYR HB2 H 1 2.48 0.02 . 2 . . . . . . . . 5333 1 333 . 1 1 43 43 TYR HB3 H 1 2.41 0.02 . 2 . . . . . . . . 5333 1 334 . 1 1 43 43 TYR HD1 H 1 5.62 0.02 . 1 . . . . . . . . 5333 1 335 . 1 1 43 43 TYR HD2 H 1 5.62 0.02 . 1 . . . . . . . . 5333 1 336 . 1 1 43 43 TYR HE1 H 1 6.10 0.02 . 1 . . . . . . . . 5333 1 337 . 1 1 43 43 TYR HE2 H 1 6.10 0.02 . 1 . . . . . . . . 5333 1 338 . 1 1 43 43 TYR N N 15 122.8 0.05 . 1 . . . . . . . . 5333 1 339 . 1 1 44 44 GLN H H 1 6.61 0.02 . 1 . . . . . . . . 5333 1 340 . 1 1 44 44 GLN HA H 1 4.83 0.02 . 1 . . . . . . . . 5333 1 341 . 1 1 44 44 GLN HB2 H 1 1.98 0.02 . 1 . . . . . . . . 5333 1 342 . 1 1 44 44 GLN HB3 H 1 1.98 0.02 . 1 . . . . . . . . 5333 1 343 . 1 1 44 44 GLN HG2 H 1 2.11 0.02 . 2 . . . . . . . . 5333 1 344 . 1 1 44 44 GLN HG3 H 1 2.29 0.02 . 2 . . . . . . . . 5333 1 345 . 1 1 44 44 GLN HE21 H 1 7.44 0.02 . 2 . . . . . . . . 5333 1 346 . 1 1 44 44 GLN HE22 H 1 6.84 0.02 . 2 . . . . . . . . 5333 1 347 . 1 1 44 44 GLN N N 15 119.4 0.05 . 1 . . . . . . . . 5333 1 348 . 1 1 44 44 GLN NE2 N 15 110.9 0.05 . 1 . . . . . . . . 5333 1 349 . 1 1 45 45 LYS H H 1 9.16 0.02 . 1 . . . . . . . . 5333 1 350 . 1 1 45 45 LYS HA H 1 5.04 0.02 . 1 . . . . . . . . 5333 1 351 . 1 1 45 45 LYS HB2 H 1 2.35 0.02 . 2 . . . . . . . . 5333 1 352 . 1 1 45 45 LYS HB3 H 1 2.48 0.02 . 2 . . . . . . . . 5333 1 353 . 1 1 45 45 LYS HG2 H 1 2.60 0.02 . 1 . . . . . . . . 5333 1 354 . 1 1 45 45 LYS HG3 H 1 2.60 0.02 . 1 . . . . . . . . 5333 1 355 . 1 1 45 45 LYS HD2 H 1 2.28 0.02 . 2 . . . . . . . . 5333 1 356 . 1 1 45 45 LYS HD3 H 1 2.17 0.02 . 2 . . . . . . . . 5333 1 357 . 1 1 45 45 LYS HE2 H 1 3.50 0.02 . 2 . . . . . . . . 5333 1 358 . 1 1 45 45 LYS HE3 H 1 3.43 0.02 . 2 . . . . . . . . 5333 1 359 . 1 1 45 45 LYS N N 15 117.0 0.05 . 1 . . . . . . . . 5333 1 360 . 1 1 46 46 CYS H H 1 8.68 0.02 . 1 . . . . . . . . 5333 1 361 . 1 1 46 46 CYS HA H 1 5.06 0.02 . 1 . . . . . . . . 5333 1 362 . 1 1 46 46 CYS HB2 H 1 2.52 0.02 . 1 . . . . . . . . 5333 1 363 . 1 1 46 46 CYS HB3 H 1 2.39 0.02 . 1 . . . . . . . . 5333 1 364 . 1 1 46 46 CYS N N 15 121.8 0.05 . 1 . . . . . . . . 5333 1 365 . 1 1 47 47 ALA H H 1 8.37 0.02 . 1 . . . . . . . . 5333 1 366 . 1 1 47 47 ALA HA H 1 4.02 0.02 . 1 . . . . . . . . 5333 1 367 . 1 1 47 47 ALA HB1 H 1 1.10 0.02 . 1 . . . . . . . . 5333 1 368 . 1 1 47 47 ALA HB2 H 1 1.10 0.02 . 1 . . . . . . . . 5333 1 369 . 1 1 47 47 ALA HB3 H 1 1.10 0.02 . 1 . . . . . . . . 5333 1 370 . 1 1 47 47 ALA N N 15 114.7 0.05 . 1 . . . . . . . . 5333 1 371 . 1 1 48 48 THR H H 1 7.17 0.02 . 1 . . . . . . . . 5333 1 372 . 1 1 48 48 THR HA H 1 3.82 0.02 . 1 . . . . . . . . 5333 1 373 . 1 1 48 48 THR HB H 1 4.13 0.02 . 1 . . . . . . . . 5333 1 374 . 1 1 48 48 THR HG21 H 1 1.47 0.02 . 1 . . . . . . . . 5333 1 375 . 1 1 48 48 THR HG22 H 1 1.47 0.02 . 1 . . . . . . . . 5333 1 376 . 1 1 48 48 THR HG23 H 1 1.47 0.02 . 1 . . . . . . . . 5333 1 377 . 1 1 48 48 THR N N 15 117.7 0.05 . 1 . . . . . . . . 5333 1 378 . 1 1 49 49 ALA H H 1 8.42 0.02 . 1 . . . . . . . . 5333 1 379 . 1 1 49 49 ALA HA H 1 4.17 0.02 . 1 . . . . . . . . 5333 1 380 . 1 1 49 49 ALA HB1 H 1 1.39 0.02 . 1 . . . . . . . . 5333 1 381 . 1 1 49 49 ALA HB2 H 1 1.39 0.02 . 1 . . . . . . . . 5333 1 382 . 1 1 49 49 ALA HB3 H 1 1.39 0.02 . 1 . . . . . . . . 5333 1 383 . 1 1 49 49 ALA N N 15 128.7 0.05 . 1 . . . . . . . . 5333 1 384 . 1 1 50 50 GLY H H 1 8.79 0.02 . 1 . . . . . . . . 5333 1 385 . 1 1 50 50 GLY HA2 H 1 4.42 0.02 . 2 . . . . . . . . 5333 1 386 . 1 1 50 50 GLY HA3 H 1 3.61 0.02 . 2 . . . . . . . . 5333 1 387 . 1 1 50 50 GLY N N 15 112.6 0.05 . 1 . . . . . . . . 5333 1 388 . 1 1 51 51 CYS H H 1 8.32 0.02 . 1 . . . . . . . . 5333 1 389 . 1 1 51 51 CYS HA H 1 4.09 0.02 . 1 . . . . . . . . 5333 1 390 . 1 1 51 51 CYS HB2 H 1 2.77 0.02 . 2 . . . . . . . . 5333 1 391 . 1 1 51 51 CYS HB3 H 1 1.69 0.02 . 2 . . . . . . . . 5333 1 392 . 1 1 51 51 CYS N N 15 128.5 0.05 . 1 . . . . . . . . 5333 1 393 . 1 1 52 52 HIS H H 1 6.32 0.02 . 1 . . . . . . . . 5333 1 394 . 1 1 52 52 HIS HA H 1 3.28 0.02 . 1 . . . . . . . . 5333 1 395 . 1 1 52 52 HIS HB2 H 1 1.40 0.02 . 2 . . . . . . . . 5333 1 396 . 1 1 52 52 HIS HB3 H 1 1.16 0.02 . 2 . . . . . . . . 5333 1 397 . 1 1 52 52 HIS HD1 H 1 7.41 0.02 . 1 . . . . . . . . 5333 1 398 . 1 1 52 52 HIS HD2 H 1 0.81 0.02 . 1 . . . . . . . . 5333 1 399 . 1 1 52 52 HIS HE1 H 1 1.12 0.02 . 1 . . . . . . . . 5333 1 400 . 1 1 52 52 HIS N N 15 122.5 0.05 . 1 . . . . . . . . 5333 1 401 . 1 1 52 52 HIS ND1 N 15 162.9 0.05 . 1 . . . . . . . . 5333 1 402 . 1 1 53 53 ASP H H 1 7.21 0.02 . 1 . . . . . . . . 5333 1 403 . 1 1 53 53 ASP HA H 1 4.12 0.02 . 1 . . . . . . . . 5333 1 404 . 1 1 53 53 ASP HB2 H 1 2.82 0.02 . 2 . . . . . . . . 5333 1 405 . 1 1 53 53 ASP HB3 H 1 2.01 0.02 . 2 . . . . . . . . 5333 1 406 . 1 1 53 53 ASP N N 15 115.4 0.05 . 1 . . . . . . . . 5333 1 407 . 1 1 54 54 ASN H H 1 8.29 0.02 . 1 . . . . . . . . 5333 1 408 . 1 1 54 54 ASN HA H 1 4.79 0.02 . 1 . . . . . . . . 5333 1 409 . 1 1 54 54 ASN HB2 H 1 2.71 0.02 . 2 . . . . . . . . 5333 1 410 . 1 1 54 54 ASN HB3 H 1 2.37 0.02 . 2 . . . . . . . . 5333 1 411 . 1 1 54 54 ASN HD21 H 1 7.88 0.02 . 2 . . . . . . . . 5333 1 412 . 1 1 54 54 ASN HD22 H 1 7.08 0.02 . 2 . . . . . . . . 5333 1 413 . 1 1 54 54 ASN N N 15 118.5 0.05 . 1 . . . . . . . . 5333 1 414 . 1 1 54 54 ASN ND2 N 15 122.0 0.05 . 1 . . . . . . . . 5333 1 415 . 1 1 55 55 MET H H 1 8.85 0.02 . 1 . . . . . . . . 5333 1 416 . 1 1 55 55 MET HA H 1 4.75 0.02 . 1 . . . . . . . . 5333 1 417 . 1 1 55 55 MET HB2 H 1 2.01 0.02 . 2 . . . . . . . . 5333 1 418 . 1 1 55 55 MET HB3 H 1 2.36 0.02 . 2 . . . . . . . . 5333 1 419 . 1 1 55 55 MET HG2 H 1 3.08 0.02 . 1 . . . . . . . . 5333 1 420 . 1 1 55 55 MET HG3 H 1 3.08 0.02 . 1 . . . . . . . . 5333 1 421 . 1 1 55 55 MET HE1 H 1 2.67 0.02 . 1 . . . . . . . . 5333 1 422 . 1 1 55 55 MET HE2 H 1 2.67 0.02 . 1 . . . . . . . . 5333 1 423 . 1 1 55 55 MET HE3 H 1 2.67 0.02 . 1 . . . . . . . . 5333 1 424 . 1 1 55 55 MET N N 15 126.4 0.05 . 1 . . . . . . . . 5333 1 425 . 1 1 56 56 ASP H H 1 7.65 0.02 . 1 . . . . . . . . 5333 1 426 . 1 1 56 56 ASP HA H 1 4.56 0.02 . 1 . . . . . . . . 5333 1 427 . 1 1 56 56 ASP HB2 H 1 2.90 0.02 . 2 . . . . . . . . 5333 1 428 . 1 1 56 56 ASP HB3 H 1 2.61 0.02 . 2 . . . . . . . . 5333 1 429 . 1 1 56 56 ASP N N 15 121.1 0.05 . 1 . . . . . . . . 5333 1 430 . 1 1 57 57 LYS H H 1 8.48 0.02 . 1 . . . . . . . . 5333 1 431 . 1 1 57 57 LYS HA H 1 4.00 0.02 . 1 . . . . . . . . 5333 1 432 . 1 1 57 57 LYS HB2 H 1 1.25 0.02 . 2 . . . . . . . . 5333 1 433 . 1 1 57 57 LYS HB3 H 1 1.52 0.02 . 2 . . . . . . . . 5333 1 434 . 1 1 57 57 LYS HG2 H 1 0.89 0.02 . 1 . . . . . . . . 5333 1 435 . 1 1 57 57 LYS HG3 H 1 0.89 0.02 . 1 . . . . . . . . 5333 1 436 . 1 1 57 57 LYS HD2 H 1 1.72 0.02 . 1 . . . . . . . . 5333 1 437 . 1 1 57 57 LYS HD3 H 1 1.72 0.02 . 1 . . . . . . . . 5333 1 438 . 1 1 57 57 LYS HE2 H 1 3.02 0.02 . 1 . . . . . . . . 5333 1 439 . 1 1 57 57 LYS HE3 H 1 3.02 0.02 . 1 . . . . . . . . 5333 1 440 . 1 1 57 57 LYS N N 15 127.4 0.05 . 1 . . . . . . . . 5333 1 441 . 1 1 58 58 LYS H H 1 8.30 0.02 . 1 . . . . . . . . 5333 1 442 . 1 1 58 58 LYS HA H 1 3.98 0.02 . 1 . . . . . . . . 5333 1 443 . 1 1 58 58 LYS HB2 H 1 1.81 0.02 . 1 . . . . . . . . 5333 1 444 . 1 1 58 58 LYS HB3 H 1 1.81 0.02 . 1 . . . . . . . . 5333 1 445 . 1 1 58 58 LYS HG2 H 1 1.34 0.02 . 1 . . . . . . . . 5333 1 446 . 1 1 58 58 LYS HG3 H 1 1.34 0.02 . 1 . . . . . . . . 5333 1 447 . 1 1 58 58 LYS HD2 H 1 1.63 0.02 . 1 . . . . . . . . 5333 1 448 . 1 1 58 58 LYS HD3 H 1 1.63 0.02 . 1 . . . . . . . . 5333 1 449 . 1 1 58 58 LYS HE2 H 1 2.77 0.02 . 2 . . . . . . . . 5333 1 450 . 1 1 58 58 LYS HE3 H 1 2.95 0.02 . 2 . . . . . . . . 5333 1 451 . 1 1 58 58 LYS N N 15 118.8 0.05 . 1 . . . . . . . . 5333 1 452 . 1 1 59 59 ASP H H 1 7.59 0.02 . 1 . . . . . . . . 5333 1 453 . 1 1 59 59 ASP HA H 1 4.19 0.02 . 1 . . . . . . . . 5333 1 454 . 1 1 59 59 ASP HB2 H 1 2.40 0.02 . 1 . . . . . . . . 5333 1 455 . 1 1 59 59 ASP HB3 H 1 2.63 0.02 . 1 . . . . . . . . 5333 1 456 . 1 1 59 59 ASP N N 15 120.2 0.05 . 1 . . . . . . . . 5333 1 457 . 1 1 60 60 LYS H H 1 8.45 0.02 . 1 . . . . . . . . 5333 1 458 . 1 1 60 60 LYS HA H 1 3.68 0.02 . 1 . . . . . . . . 5333 1 459 . 1 1 60 60 LYS HB2 H 1 1.35 0.02 . 2 . . . . . . . . 5333 1 460 . 1 1 60 60 LYS HB3 H 1 1.25 0.02 . 2 . . . . . . . . 5333 1 461 . 1 1 60 60 LYS HG2 H 1 1.57 0.02 . 1 . . . . . . . . 5333 1 462 . 1 1 60 60 LYS HG3 H 1 1.57 0.02 . 1 . . . . . . . . 5333 1 463 . 1 1 60 60 LYS HD2 H 1 1.45 0.02 . 1 . . . . . . . . 5333 1 464 . 1 1 60 60 LYS HD3 H 1 1.45 0.02 . 1 . . . . . . . . 5333 1 465 . 1 1 60 60 LYS HE2 H 1 3.35 0.02 . 1 . . . . . . . . 5333 1 466 . 1 1 60 60 LYS HE3 H 1 3.35 0.02 . 1 . . . . . . . . 5333 1 467 . 1 1 60 60 LYS N N 15 126.6 0.05 . 1 . . . . . . . . 5333 1 468 . 1 1 61 61 SER H H 1 8.22 0.02 . 1 . . . . . . . . 5333 1 469 . 1 1 61 61 SER HA H 1 4.34 0.02 . 1 . . . . . . . . 5333 1 470 . 1 1 61 61 SER HB2 H 1 4.08 0.02 . 2 . . . . . . . . 5333 1 471 . 1 1 61 61 SER HB3 H 1 3.89 0.02 . 2 . . . . . . . . 5333 1 472 . 1 1 61 61 SER N N 15 117.7 0.05 . 1 . . . . . . . . 5333 1 473 . 1 1 62 62 ALA H H 1 8.58 0.02 . 1 . . . . . . . . 5333 1 474 . 1 1 62 62 ALA HA H 1 3.66 0.02 . 1 . . . . . . . . 5333 1 475 . 1 1 62 62 ALA HB1 H 1 1.53 0.02 . 1 . . . . . . . . 5333 1 476 . 1 1 62 62 ALA HB2 H 1 1.53 0.02 . 1 . . . . . . . . 5333 1 477 . 1 1 62 62 ALA HB3 H 1 1.53 0.02 . 1 . . . . . . . . 5333 1 478 . 1 1 62 62 ALA N N 15 119.8 0.05 . 1 . . . . . . . . 5333 1 479 . 1 1 63 63 LYS H H 1 7.29 0.02 . 1 . . . . . . . . 5333 1 480 . 1 1 63 63 LYS HA H 1 3.28 0.02 . 1 . . . . . . . . 5333 1 481 . 1 1 63 63 LYS HB2 H 1 1.44 0.02 . 2 . . . . . . . . 5333 1 482 . 1 1 63 63 LYS HB3 H 1 1.23 0.02 . 2 . . . . . . . . 5333 1 483 . 1 1 63 63 LYS HG2 H 1 1.16 0.02 . 1 . . . . . . . . 5333 1 484 . 1 1 63 63 LYS HG3 H 1 1.16 0.02 . 1 . . . . . . . . 5333 1 485 . 1 1 63 63 LYS HD2 H 1 1.57 0.02 . 1 . . . . . . . . 5333 1 486 . 1 1 63 63 LYS HD3 H 1 1.57 0.02 . 1 . . . . . . . . 5333 1 487 . 1 1 63 63 LYS HE2 H 1 3.28 0.02 . 2 . . . . . . . . 5333 1 488 . 1 1 63 63 LYS HE3 H 1 3.22 0.02 . 2 . . . . . . . . 5333 1 489 . 1 1 63 63 LYS N N 15 120.3 0.05 . 1 . . . . . . . . 5333 1 490 . 1 1 64 64 GLY H H 1 7.39 0.02 . 1 . . . . . . . . 5333 1 491 . 1 1 64 64 GLY HA2 H 1 3.67 0.02 . 2 . . . . . . . . 5333 1 492 . 1 1 64 64 GLY HA3 H 1 3.37 0.02 . 2 . . . . . . . . 5333 1 493 . 1 1 64 64 GLY N N 15 107.5 0.05 . 1 . . . . . . . . 5333 1 494 . 1 1 65 65 TYR H H 1 7.69 0.02 . 1 . . . . . . . . 5333 1 495 . 1 1 65 65 TYR HA H 1 3.40 0.02 . 1 . . . . . . . . 5333 1 496 . 1 1 65 65 TYR HB2 H 1 2.76 0.02 . 2 . . . . . . . . 5333 1 497 . 1 1 65 65 TYR HB3 H 1 2.52 0.02 . 2 . . . . . . . . 5333 1 498 . 1 1 65 65 TYR HD1 H 1 6.85 0.02 . 1 . . . . . . . . 5333 1 499 . 1 1 65 65 TYR HD2 H 1 6.85 0.02 . 1 . . . . . . . . 5333 1 500 . 1 1 65 65 TYR HE1 H 1 7.07 0.02 . 1 . . . . . . . . 5333 1 501 . 1 1 65 65 TYR HE2 H 1 7.07 0.02 . 1 . . . . . . . . 5333 1 502 . 1 1 65 65 TYR N N 15 130.5 0.05 . 1 . . . . . . . . 5333 1 503 . 1 1 66 66 TYR H H 1 9.18 0.02 . 1 . . . . . . . . 5333 1 504 . 1 1 66 66 TYR HA H 1 2.52 0.02 . 1 . . . . . . . . 5333 1 505 . 1 1 66 66 TYR HB2 H 1 2.52 0.02 . 2 . . . . . . . . 5333 1 506 . 1 1 66 66 TYR HB3 H 1 2.61 0.02 . 2 . . . . . . . . 5333 1 507 . 1 1 66 66 TYR HD1 H 1 5.95 0.02 . 1 . . . . . . . . 5333 1 508 . 1 1 66 66 TYR HD2 H 1 5.95 0.02 . 1 . . . . . . . . 5333 1 509 . 1 1 66 66 TYR HE1 H 1 4.77 0.02 . 1 . . . . . . . . 5333 1 510 . 1 1 66 66 TYR HE2 H 1 4.77 0.02 . 1 . . . . . . . . 5333 1 511 . 1 1 66 66 TYR N N 15 119.4 0.05 . 1 . . . . . . . . 5333 1 512 . 1 1 67 67 HIS H H 1 8.19 0.02 . 1 . . . . . . . . 5333 1 513 . 1 1 67 67 HIS HA H 1 3.60 0.02 . 1 . . . . . . . . 5333 1 514 . 1 1 67 67 HIS HB2 H 1 2.79 0.02 . 2 . . . . . . . . 5333 1 515 . 1 1 67 67 HIS HB3 H 1 3.14 0.02 . 2 . . . . . . . . 5333 1 516 . 1 1 67 67 HIS HD2 H 1 6.85 0.02 . 1 . . . . . . . . 5333 1 517 . 1 1 67 67 HIS HE1 H 1 8.50 0.02 . 1 . . . . . . . . 5333 1 518 . 1 1 67 67 HIS N N 15 118.9 0.05 . 1 . . . . . . . . 5333 1 519 . 1 1 68 68 ALA H H 1 6.91 0.02 . 1 . . . . . . . . 5333 1 520 . 1 1 68 68 ALA HA H 1 3.25 0.02 . 1 . . . . . . . . 5333 1 521 . 1 1 68 68 ALA HB1 H 1 -0.56 0.02 . 1 . . . . . . . . 5333 1 522 . 1 1 68 68 ALA HB2 H 1 -0.56 0.02 . 1 . . . . . . . . 5333 1 523 . 1 1 68 68 ALA HB3 H 1 -0.56 0.02 . 1 . . . . . . . . 5333 1 524 . 1 1 68 68 ALA N N 15 119.9 0.05 . 1 . . . . . . . . 5333 1 525 . 1 1 69 69 MET H H 1 6.19 0.02 . 1 . . . . . . . . 5333 1 526 . 1 1 69 69 MET HA H 1 4.79 0.02 . 1 . . . . . . . . 5333 1 527 . 1 1 69 69 MET HB2 H 1 -0.26 0.02 . 2 . . . . . . . . 5333 1 528 . 1 1 69 69 MET HB3 H 1 0.57 0.02 . 2 . . . . . . . . 5333 1 529 . 1 1 69 69 MET HG2 H 1 1.72 0.02 . 2 . . . . . . . . 5333 1 530 . 1 1 69 69 MET HG3 H 1 1.92 0.02 . 2 . . . . . . . . 5333 1 531 . 1 1 69 69 MET HE1 H 1 1.62 0.02 . 1 . . . . . . . . 5333 1 532 . 1 1 69 69 MET HE2 H 1 1.62 0.02 . 1 . . . . . . . . 5333 1 533 . 1 1 69 69 MET HE3 H 1 1.62 0.02 . 1 . . . . . . . . 5333 1 534 . 1 1 69 69 MET N N 15 106.7 0.05 . 1 . . . . . . . . 5333 1 535 . 1 1 70 70 HIS H H 1 6.15 0.02 . 1 . . . . . . . . 5333 1 536 . 1 1 70 70 HIS HA H 1 2.75 0.02 . 1 . . . . . . . . 5333 1 537 . 1 1 70 70 HIS HB2 H 1 0.39 0.02 . 1 . . . . . . . . 5333 1 538 . 1 1 70 70 HIS HB3 H 1 1.10 0.02 . 1 . . . . . . . . 5333 1 539 . 1 1 70 70 HIS HD1 H 1 7.37 0.02 . 1 . . . . . . . . 5333 1 540 . 1 1 70 70 HIS HD2 H 1 0.19 0.02 . 1 . . . . . . . . 5333 1 541 . 1 1 70 70 HIS HE1 H 1 0.57 0.02 . 1 . . . . . . . . 5333 1 542 . 1 1 70 70 HIS N N 15 109.8 0.05 . 1 . . . . . . . . 5333 1 543 . 1 1 70 70 HIS ND1 N 15 164.7 0.05 . 1 . . . . . . . . 5333 1 544 . 1 1 71 71 ASP H H 1 7.24 0.02 . 1 . . . . . . . . 5333 1 545 . 1 1 71 71 ASP HA H 1 4.40 0.02 . 1 . . . . . . . . 5333 1 546 . 1 1 71 71 ASP HB2 H 1 2.51 0.02 . 1 . . . . . . . . 5333 1 547 . 1 1 71 71 ASP HB3 H 1 2.42 0.02 . 1 . . . . . . . . 5333 1 548 . 1 1 71 71 ASP N N 15 116.1 0.05 . 1 . . . . . . . . 5333 1 549 . 1 1 72 72 LYS H H 1 8.26 0.02 . 1 . . . . . . . . 5333 1 550 . 1 1 72 72 LYS HA H 1 4.37 0.02 . 1 . . . . . . . . 5333 1 551 . 1 1 72 72 LYS HB2 H 1 1.65 0.02 . 2 . . . . . . . . 5333 1 552 . 1 1 72 72 LYS HB3 H 1 1.74 0.02 . 2 . . . . . . . . 5333 1 553 . 1 1 72 72 LYS HG2 H 1 1.42 0.02 . 2 . . . . . . . . 5333 1 554 . 1 1 72 72 LYS HG3 H 1 1.30 0.02 . 2 . . . . . . . . 5333 1 555 . 1 1 72 72 LYS HD2 H 1 1.65 0.02 . 1 . . . . . . . . 5333 1 556 . 1 1 72 72 LYS HD3 H 1 1.65 0.02 . 1 . . . . . . . . 5333 1 557 . 1 1 72 72 LYS HE2 H 1 2.96 0.02 . 1 . . . . . . . . 5333 1 558 . 1 1 72 72 LYS HE3 H 1 2.96 0.02 . 1 . . . . . . . . 5333 1 559 . 1 1 72 72 LYS N N 15 118.8 0.05 . 1 . . . . . . . . 5333 1 560 . 1 1 73 73 GLY H H 1 8.92 0.02 . 1 . . . . . . . . 5333 1 561 . 1 1 73 73 GLY HA2 H 1 3.88 0.02 . 2 . . . . . . . . 5333 1 562 . 1 1 73 73 GLY HA3 H 1 3.92 0.02 . 2 . . . . . . . . 5333 1 563 . 1 1 73 73 GLY N N 15 109.6 0.05 . 1 . . . . . . . . 5333 1 564 . 1 1 74 74 THR H H 1 7.38 0.02 . 1 . . . . . . . . 5333 1 565 . 1 1 74 74 THR HA H 1 4.46 0.02 . 1 . . . . . . . . 5333 1 566 . 1 1 74 74 THR HB H 1 4.92 0.02 . 1 . . . . . . . . 5333 1 567 . 1 1 74 74 THR HG21 H 1 0.89 0.02 . 1 . . . . . . . . 5333 1 568 . 1 1 74 74 THR HG22 H 1 0.89 0.02 . 1 . . . . . . . . 5333 1 569 . 1 1 74 74 THR HG23 H 1 0.89 0.02 . 1 . . . . . . . . 5333 1 570 . 1 1 74 74 THR N N 15 108.5 0.05 . 1 . . . . . . . . 5333 1 571 . 1 1 75 75 LYS H H 1 9.58 0.02 . 1 . . . . . . . . 5333 1 572 . 1 1 75 75 LYS HA H 1 3.85 0.02 . 1 . . . . . . . . 5333 1 573 . 1 1 75 75 LYS HB2 H 1 1.82 0.02 . 2 . . . . . . . . 5333 1 574 . 1 1 75 75 LYS HB3 H 1 1.45 0.02 . 2 . . . . . . . . 5333 1 575 . 1 1 75 75 LYS HG2 H 1 0.85 0.02 . 2 . . . . . . . . 5333 1 576 . 1 1 75 75 LYS HG3 H 1 0.40 0.02 . 2 . . . . . . . . 5333 1 577 . 1 1 75 75 LYS HD2 H 1 1.42 0.02 . 1 . . . . . . . . 5333 1 578 . 1 1 75 75 LYS HD3 H 1 1.42 0.02 . 1 . . . . . . . . 5333 1 579 . 1 1 75 75 LYS HE2 H 1 2.71 0.02 . 2 . . . . . . . . 5333 1 580 . 1 1 75 75 LYS HE3 H 1 2.65 0.02 . 2 . . . . . . . . 5333 1 581 . 1 1 75 75 LYS N N 15 122.5 0.05 . 1 . . . . . . . . 5333 1 582 . 1 1 76 76 PHE H H 1 6.66 0.02 . 1 . . . . . . . . 5333 1 583 . 1 1 76 76 PHE HA H 1 4.75 0.02 . 1 . . . . . . . . 5333 1 584 . 1 1 76 76 PHE HB2 H 1 2.45 0.02 . 1 . . . . . . . . 5333 1 585 . 1 1 76 76 PHE HB3 H 1 1.38 0.02 . 1 . . . . . . . . 5333 1 586 . 1 1 76 76 PHE HD1 H 1 5.66 0.02 . 1 . . . . . . . . 5333 1 587 . 1 1 76 76 PHE HD2 H 1 5.66 0.02 . 1 . . . . . . . . 5333 1 588 . 1 1 76 76 PHE HE1 H 1 6.20 0.02 . 1 . . . . . . . . 5333 1 589 . 1 1 76 76 PHE HE2 H 1 6.20 0.02 . 1 . . . . . . . . 5333 1 590 . 1 1 76 76 PHE HZ H 1 6.48 0.02 . 1 . . . . . . . . 5333 1 591 . 1 1 76 76 PHE N N 15 115.8 0.05 . 1 . . . . . . . . 5333 1 592 . 1 1 77 77 LYS H H 1 8.63 0.02 . 1 . . . . . . . . 5333 1 593 . 1 1 77 77 LYS HA H 1 4.55 0.02 . 1 . . . . . . . . 5333 1 594 . 1 1 77 77 LYS HB2 H 1 2.53 0.02 . 2 . . . . . . . . 5333 1 595 . 1 1 77 77 LYS HB3 H 1 2.21 0.02 . 2 . . . . . . . . 5333 1 596 . 1 1 77 77 LYS HG2 H 1 1.75 0.02 . 2 . . . . . . . . 5333 1 597 . 1 1 77 77 LYS HG3 H 1 1.88 0.02 . 2 . . . . . . . . 5333 1 598 . 1 1 77 77 LYS HD2 H 1 2.02 0.02 . 1 . . . . . . . . 5333 1 599 . 1 1 77 77 LYS HD3 H 1 2.02 0.02 . 1 . . . . . . . . 5333 1 600 . 1 1 77 77 LYS HE2 H 1 3.22 0.02 . 2 . . . . . . . . 5333 1 601 . 1 1 77 77 LYS HE3 H 1 3.28 0.02 . 2 . . . . . . . . 5333 1 602 . 1 1 77 77 LYS N N 15 121.4 0.05 . 1 . . . . . . . . 5333 1 603 . 1 1 78 78 SER H H 1 8.13 0.02 . 1 . . . . . . . . 5333 1 604 . 1 1 78 78 SER HA H 1 5.77 0.02 . 1 . . . . . . . . 5333 1 605 . 1 1 78 78 SER HB2 H 1 3.79 0.02 . 2 . . . . . . . . 5333 1 606 . 1 1 78 78 SER HB3 H 1 3.71 0.02 . 2 . . . . . . . . 5333 1 607 . 1 1 78 78 SER N N 15 116.5 0.05 . 1 . . . . . . . . 5333 1 608 . 1 1 79 79 CYS H H 1 7.84 0.02 . 1 . . . . . . . . 5333 1 609 . 1 1 79 79 CYS HA H 1 4.57 0.02 . 1 . . . . . . . . 5333 1 610 . 1 1 79 79 CYS HB2 H 1 2.65 0.02 . 2 . . . . . . . . 5333 1 611 . 1 1 79 79 CYS HB3 H 1 2.28 0.02 . 2 . . . . . . . . 5333 1 612 . 1 1 79 79 CYS N N 15 117.7 0.05 . 1 . . . . . . . . 5333 1 613 . 1 1 80 80 VAL H H 1 6.68 0.02 . 1 . . . . . . . . 5333 1 614 . 1 1 80 80 VAL HA H 1 2.34 0.02 . 1 . . . . . . . . 5333 1 615 . 1 1 80 80 VAL HB H 1 1.28 0.02 . 1 . . . . . . . . 5333 1 616 . 1 1 80 80 VAL HG11 H 1 -0.15 0.02 . 1 . . . . . . . . 5333 1 617 . 1 1 80 80 VAL HG12 H 1 -0.15 0.02 . 1 . . . . . . . . 5333 1 618 . 1 1 80 80 VAL HG13 H 1 -0.15 0.02 . 1 . . . . . . . . 5333 1 619 . 1 1 80 80 VAL HG21 H 1 0.54 0.02 . 1 . . . . . . . . 5333 1 620 . 1 1 80 80 VAL HG22 H 1 0.54 0.02 . 1 . . . . . . . . 5333 1 621 . 1 1 80 80 VAL HG23 H 1 0.54 0.02 . 1 . . . . . . . . 5333 1 622 . 1 1 80 80 VAL N N 15 113.8 0.05 . 1 . . . . . . . . 5333 1 623 . 1 1 81 81 GLY H H 1 7.85 0.02 . 1 . . . . . . . . 5333 1 624 . 1 1 81 81 GLY HA2 H 1 4.07 0.02 . 2 . . . . . . . . 5333 1 625 . 1 1 81 81 GLY HA3 H 1 3.32 0.02 . 2 . . . . . . . . 5333 1 626 . 1 1 81 81 GLY N N 15 106.3 0.05 . 1 . . . . . . . . 5333 1 627 . 1 1 82 82 CYS H H 1 8.52 0.02 . 1 . . . . . . . . 5333 1 628 . 1 1 82 82 CYS HA H 1 4.50 0.02 . 1 . . . . . . . . 5333 1 629 . 1 1 82 82 CYS HB2 H 1 3.63 0.02 . 1 . . . . . . . . 5333 1 630 . 1 1 82 82 CYS HB3 H 1 3.05 0.02 . 1 . . . . . . . . 5333 1 631 . 1 1 82 82 CYS N N 15 122.2 0.05 . 1 . . . . . . . . 5333 1 632 . 1 1 83 83 HIS H H 1 7.61 0.02 . 1 . . . . . . . . 5333 1 633 . 1 1 83 83 HIS HA H 1 2.75 0.02 . 1 . . . . . . . . 5333 1 634 . 1 1 83 83 HIS HB2 H 1 1.82 0.02 . 1 . . . . . . . . 5333 1 635 . 1 1 83 83 HIS HB3 H 1 1.41 0.02 . 1 . . . . . . . . 5333 1 636 . 1 1 83 83 HIS HD1 H 1 9.72 0.02 . 1 . . . . . . . . 5333 1 637 . 1 1 83 83 HIS HD2 H 1 0.90 0.02 . 1 . . . . . . . . 5333 1 638 . 1 1 83 83 HIS HE1 H 1 1.32 0.02 . 1 . . . . . . . . 5333 1 639 . 1 1 83 83 HIS N N 15 121.9 0.05 . 1 . . . . . . . . 5333 1 640 . 1 1 83 83 HIS ND1 N 15 163.7 0.05 . 1 . . . . . . . . 5333 1 641 . 1 1 84 84 LEU H H 1 8.55 0.02 . 1 . . . . . . . . 5333 1 642 . 1 1 84 84 LEU HA H 1 3.71 0.02 . 1 . . . . . . . . 5333 1 643 . 1 1 84 84 LEU HB2 H 1 1.77 0.02 . 2 . . . . . . . . 5333 1 644 . 1 1 84 84 LEU HB3 H 1 1.38 0.02 . 2 . . . . . . . . 5333 1 645 . 1 1 84 84 LEU HG H 1 1.59 0.02 . 1 . . . . . . . . 5333 1 646 . 1 1 84 84 LEU HD11 H 1 0.77 0.02 . 1 . . . . . . . . 5333 1 647 . 1 1 84 84 LEU HD12 H 1 0.77 0.02 . 1 . . . . . . . . 5333 1 648 . 1 1 84 84 LEU HD13 H 1 0.77 0.02 . 1 . . . . . . . . 5333 1 649 . 1 1 84 84 LEU HD21 H 1 0.84 0.02 . 1 . . . . . . . . 5333 1 650 . 1 1 84 84 LEU HD22 H 1 0.84 0.02 . 1 . . . . . . . . 5333 1 651 . 1 1 84 84 LEU HD23 H 1 0.84 0.02 . 1 . . . . . . . . 5333 1 652 . 1 1 84 84 LEU N N 15 119.6 0.05 . 1 . . . . . . . . 5333 1 653 . 1 1 85 85 GLU H H 1 7.14 0.02 . 1 . . . . . . . . 5333 1 654 . 1 1 85 85 GLU HA H 1 4.06 0.02 . 1 . . . . . . . . 5333 1 655 . 1 1 85 85 GLU HB2 H 1 2.26 0.02 . 1 . . . . . . . . 5333 1 656 . 1 1 85 85 GLU HB3 H 1 2.26 0.02 . 1 . . . . . . . . 5333 1 657 . 1 1 85 85 GLU HG2 H 1 2.49 0.02 . 2 . . . . . . . . 5333 1 658 . 1 1 85 85 GLU HG3 H 1 2.34 0.02 . 2 . . . . . . . . 5333 1 659 . 1 1 85 85 GLU N N 15 119.6 0.05 . 1 . . . . . . . . 5333 1 660 . 1 1 86 86 THR H H 1 8.34 0.02 . 1 . . . . . . . . 5333 1 661 . 1 1 86 86 THR HA H 1 4.00 0.02 . 1 . . . . . . . . 5333 1 662 . 1 1 86 86 THR HB H 1 3.87 0.02 . 1 . . . . . . . . 5333 1 663 . 1 1 86 86 THR HG21 H 1 1.33 0.02 . 1 . . . . . . . . 5333 1 664 . 1 1 86 86 THR HG22 H 1 1.33 0.02 . 1 . . . . . . . . 5333 1 665 . 1 1 86 86 THR HG23 H 1 1.33 0.02 . 1 . . . . . . . . 5333 1 666 . 1 1 86 86 THR N N 15 116.8 0.05 . 1 . . . . . . . . 5333 1 667 . 1 1 87 87 ALA H H 1 8.27 0.02 . 1 . . . . . . . . 5333 1 668 . 1 1 87 87 ALA HA H 1 3.83 0.02 . 1 . . . . . . . . 5333 1 669 . 1 1 87 87 ALA HB1 H 1 1.13 0.02 . 1 . . . . . . . . 5333 1 670 . 1 1 87 87 ALA HB2 H 1 1.13 0.02 . 1 . . . . . . . . 5333 1 671 . 1 1 87 87 ALA HB3 H 1 1.13 0.02 . 1 . . . . . . . . 5333 1 672 . 1 1 87 87 ALA N N 15 122.0 0.05 . 1 . . . . . . . . 5333 1 673 . 1 1 88 88 GLY H H 1 7.33 0.02 . 1 . . . . . . . . 5333 1 674 . 1 1 88 88 GLY HA2 H 1 3.83 0.02 . 2 . . . . . . . . 5333 1 675 . 1 1 88 88 GLY HA3 H 1 3.79 0.02 . 2 . . . . . . . . 5333 1 676 . 1 1 88 88 GLY N N 15 103.0 0.05 . 1 . . . . . . . . 5333 1 677 . 1 1 89 89 ALA H H 1 8.67 0.02 . 1 . . . . . . . . 5333 1 678 . 1 1 89 89 ALA HA H 1 4.40 0.02 . 1 . . . . . . . . 5333 1 679 . 1 1 89 89 ALA HB1 H 1 1.42 0.02 . 1 . . . . . . . . 5333 1 680 . 1 1 89 89 ALA HB2 H 1 1.42 0.02 . 1 . . . . . . . . 5333 1 681 . 1 1 89 89 ALA HB3 H 1 1.42 0.02 . 1 . . . . . . . . 5333 1 682 . 1 1 89 89 ALA N N 15 127.0 0.05 . 1 . . . . . . . . 5333 1 683 . 1 1 90 90 ASP H H 1 7.69 0.02 . 1 . . . . . . . . 5333 1 684 . 1 1 90 90 ASP HA H 1 4.57 0.02 . 1 . . . . . . . . 5333 1 685 . 1 1 90 90 ASP HB2 H 1 2.63 0.02 . 1 . . . . . . . . 5333 1 686 . 1 1 90 90 ASP HB3 H 1 3.13 0.02 . 1 . . . . . . . . 5333 1 687 . 1 1 90 90 ASP N N 15 120.7 0.05 . 1 . . . . . . . . 5333 1 688 . 1 1 91 91 ALA H H 1 8.78 0.02 . 1 . . . . . . . . 5333 1 689 . 1 1 91 91 ALA HA H 1 3.98 0.02 . 1 . . . . . . . . 5333 1 690 . 1 1 91 91 ALA HB1 H 1 1.54 0.02 . 1 . . . . . . . . 5333 1 691 . 1 1 91 91 ALA HB2 H 1 1.54 0.02 . 1 . . . . . . . . 5333 1 692 . 1 1 91 91 ALA HB3 H 1 1.54 0.02 . 1 . . . . . . . . 5333 1 693 . 1 1 91 91 ALA N N 15 130.1 0.05 . 1 . . . . . . . . 5333 1 694 . 1 1 92 92 ALA H H 1 8.27 0.02 . 1 . . . . . . . . 5333 1 695 . 1 1 92 92 ALA HA H 1 4.22 0.02 . 1 . . . . . . . . 5333 1 696 . 1 1 92 92 ALA HB1 H 1 1.53 0.02 . 1 . . . . . . . . 5333 1 697 . 1 1 92 92 ALA HB2 H 1 1.53 0.02 . 1 . . . . . . . . 5333 1 698 . 1 1 92 92 ALA HB3 H 1 1.53 0.02 . 1 . . . . . . . . 5333 1 699 . 1 1 92 92 ALA N N 15 122.0 0.05 . 1 . . . . . . . . 5333 1 700 . 1 1 93 93 LYS H H 1 8.20 0.02 . 1 . . . . . . . . 5333 1 701 . 1 1 93 93 LYS HA H 1 4.08 0.02 . 1 . . . . . . . . 5333 1 702 . 1 1 93 93 LYS HB2 H 1 1.92 0.02 . 2 . . . . . . . . 5333 1 703 . 1 1 93 93 LYS HB3 H 1 1.55 0.02 . 2 . . . . . . . . 5333 1 704 . 1 1 93 93 LYS HG2 H 1 1.21 0.02 . 1 . . . . . . . . 5333 1 705 . 1 1 93 93 LYS HG3 H 1 1.21 0.02 . 1 . . . . . . . . 5333 1 706 . 1 1 93 93 LYS HD2 H 1 1.67 0.02 . 1 . . . . . . . . 5333 1 707 . 1 1 93 93 LYS HD3 H 1 1.67 0.02 . 1 . . . . . . . . 5333 1 708 . 1 1 93 93 LYS HE2 H 1 3.02 0.02 . 1 . . . . . . . . 5333 1 709 . 1 1 93 93 LYS HE3 H 1 3.02 0.02 . 1 . . . . . . . . 5333 1 710 . 1 1 93 93 LYS N N 15 120.1 0.05 . 1 . . . . . . . . 5333 1 711 . 1 1 94 94 LYS H H 1 8.70 0.02 . 1 . . . . . . . . 5333 1 712 . 1 1 94 94 LYS HA H 1 3.51 0.02 . 1 . . . . . . . . 5333 1 713 . 1 1 94 94 LYS HB2 H 1 1.78 0.02 . 2 . . . . . . . . 5333 1 714 . 1 1 94 94 LYS HB3 H 1 1.75 0.02 . 2 . . . . . . . . 5333 1 715 . 1 1 94 94 LYS HG2 H 1 1.38 0.02 . 2 . . . . . . . . 5333 1 716 . 1 1 94 94 LYS HG3 H 1 1.17 0.02 . 2 . . . . . . . . 5333 1 717 . 1 1 94 94 LYS HD2 H 1 1.59 0.02 . 2 . . . . . . . . 5333 1 718 . 1 1 94 94 LYS HD3 H 1 1.67 0.02 . 2 . . . . . . . . 5333 1 719 . 1 1 94 94 LYS HE2 H 1 2.89 0.02 . 1 . . . . . . . . 5333 1 720 . 1 1 94 94 LYS HE3 H 1 2.89 0.02 . 1 . . . . . . . . 5333 1 721 . 1 1 94 94 LYS N N 15 119.0 0.05 . 1 . . . . . . . . 5333 1 722 . 1 1 95 95 LYS H H 1 7.79 0.02 . 1 . . . . . . . . 5333 1 723 . 1 1 95 95 LYS HA H 1 4.01 0.02 . 1 . . . . . . . . 5333 1 724 . 1 1 95 95 LYS HB2 H 1 2.00 0.02 . 2 . . . . . . . . 5333 1 725 . 1 1 95 95 LYS HB3 H 1 1.96 0.02 . 2 . . . . . . . . 5333 1 726 . 1 1 95 95 LYS HG2 H 1 1.50 0.02 . 1 . . . . . . . . 5333 1 727 . 1 1 95 95 LYS HG3 H 1 1.50 0.02 . 1 . . . . . . . . 5333 1 728 . 1 1 95 95 LYS HD2 H 1 1.72 0.02 . 1 . . . . . . . . 5333 1 729 . 1 1 95 95 LYS HD3 H 1 1.72 0.02 . 1 . . . . . . . . 5333 1 730 . 1 1 95 95 LYS HE2 H 1 3.02 0.02 . 1 . . . . . . . . 5333 1 731 . 1 1 95 95 LYS HE3 H 1 3.02 0.02 . 1 . . . . . . . . 5333 1 732 . 1 1 95 95 LYS N N 15 123.1 0.05 . 1 . . . . . . . . 5333 1 733 . 1 1 96 96 GLU H H 1 7.81 0.02 . 1 . . . . . . . . 5333 1 734 . 1 1 96 96 GLU HA H 1 4.13 0.02 . 1 . . . . . . . . 5333 1 735 . 1 1 96 96 GLU HB2 H 1 2.17 0.02 . 2 . . . . . . . . 5333 1 736 . 1 1 96 96 GLU HB3 H 1 2.01 0.02 . 2 . . . . . . . . 5333 1 737 . 1 1 96 96 GLU HG2 H 1 2.51 0.02 . 2 . . . . . . . . 5333 1 738 . 1 1 96 96 GLU HG3 H 1 2.31 0.02 . 2 . . . . . . . . 5333 1 739 . 1 1 96 96 GLU N N 15 116.7 0.05 . 1 . . . . . . . . 5333 1 740 . 1 1 97 97 LEU H H 1 8.22 0.02 . 1 . . . . . . . . 5333 1 741 . 1 1 97 97 LEU HA H 1 4.13 0.02 . 1 . . . . . . . . 5333 1 742 . 1 1 97 97 LEU HB2 H 1 1.18 0.02 . 1 . . . . . . . . 5333 1 743 . 1 1 97 97 LEU HB3 H 1 1.18 0.02 . 1 . . . . . . . . 5333 1 744 . 1 1 97 97 LEU HG H 1 1.45 0.02 . 1 . . . . . . . . 5333 1 745 . 1 1 97 97 LEU HD11 H 1 0.06 0.02 . 1 . . . . . . . . 5333 1 746 . 1 1 97 97 LEU HD12 H 1 0.06 0.02 . 1 . . . . . . . . 5333 1 747 . 1 1 97 97 LEU HD13 H 1 0.06 0.02 . 1 . . . . . . . . 5333 1 748 . 1 1 97 97 LEU HD21 H 1 -0.08 0.02 . 1 . . . . . . . . 5333 1 749 . 1 1 97 97 LEU HD22 H 1 -0.08 0.02 . 1 . . . . . . . . 5333 1 750 . 1 1 97 97 LEU HD23 H 1 -0.08 0.02 . 1 . . . . . . . . 5333 1 751 . 1 1 97 97 LEU N N 15 110.9 0.05 . 1 . . . . . . . . 5333 1 752 . 1 1 98 98 THR H H 1 7.84 0.02 . 1 . . . . . . . . 5333 1 753 . 1 1 98 98 THR HA H 1 5.04 0.02 . 1 . . . . . . . . 5333 1 754 . 1 1 98 98 THR HB H 1 4.37 0.02 . 1 . . . . . . . . 5333 1 755 . 1 1 98 98 THR HG21 H 1 0.74 0.02 . 1 . . . . . . . . 5333 1 756 . 1 1 98 98 THR HG22 H 1 0.74 0.02 . 1 . . . . . . . . 5333 1 757 . 1 1 98 98 THR HG23 H 1 0.74 0.02 . 1 . . . . . . . . 5333 1 758 . 1 1 98 98 THR N N 15 105.7 0.05 . 1 . . . . . . . . 5333 1 759 . 1 1 99 99 GLY H H 1 7.66 0.02 . 1 . . . . . . . . 5333 1 760 . 1 1 99 99 GLY HA2 H 1 4.49 0.02 . 2 . . . . . . . . 5333 1 761 . 1 1 99 99 GLY HA3 H 1 4.11 0.02 . 2 . . . . . . . . 5333 1 762 . 1 1 99 99 GLY N N 15 108.9 0.05 . 1 . . . . . . . . 5333 1 763 . 1 1 100 100 CYS H H 1 9.02 0.02 . 1 . . . . . . . . 5333 1 764 . 1 1 100 100 CYS HA H 1 4.76 0.02 . 1 . . . . . . . . 5333 1 765 . 1 1 100 100 CYS HB2 H 1 2.90 0.02 . 1 . . . . . . . . 5333 1 766 . 1 1 100 100 CYS HB3 H 1 3.60 0.02 . 1 . . . . . . . . 5333 1 767 . 1 1 100 100 CYS N N 15 120.7 0.05 . 1 . . . . . . . . 5333 1 768 . 1 1 101 101 LYS H H 1 7.48 0.02 . 1 . . . . . . . . 5333 1 769 . 1 1 101 101 LYS HA H 1 4.01 0.02 . 1 . . . . . . . . 5333 1 770 . 1 1 101 101 LYS HB2 H 1 1.52 0.02 . 1 . . . . . . . . 5333 1 771 . 1 1 101 101 LYS HB3 H 1 1.52 0.02 . 1 . . . . . . . . 5333 1 772 . 1 1 101 101 LYS HG2 H 1 1.15 0.02 . 2 . . . . . . . . 5333 1 773 . 1 1 101 101 LYS HG3 H 1 1.10 0.02 . 2 . . . . . . . . 5333 1 774 . 1 1 101 101 LYS HD2 H 1 1.72 0.02 . 1 . . . . . . . . 5333 1 775 . 1 1 101 101 LYS HD3 H 1 1.72 0.02 . 1 . . . . . . . . 5333 1 776 . 1 1 101 101 LYS HE2 H 1 2.74 0.02 . 1 . . . . . . . . 5333 1 777 . 1 1 101 101 LYS HE3 H 1 2.74 0.02 . 1 . . . . . . . . 5333 1 778 . 1 1 101 101 LYS N N 15 113.9 0.05 . 1 . . . . . . . . 5333 1 779 . 1 1 102 102 GLY H H 1 8.24 0.02 . 1 . . . . . . . . 5333 1 780 . 1 1 102 102 GLY HA2 H 1 3.89 0.02 . 2 . . . . . . . . 5333 1 781 . 1 1 102 102 GLY HA3 H 1 3.90 0.02 . 2 . . . . . . . . 5333 1 782 . 1 1 102 102 GLY N N 15 113.9 0.05 . 1 . . . . . . . . 5333 1 783 . 1 1 103 103 SER H H 1 7.95 0.02 . 1 . . . . . . . . 5333 1 784 . 1 1 103 103 SER HA H 1 4.91 0.02 . 1 . . . . . . . . 5333 1 785 . 1 1 103 103 SER HB2 H 1 4.21 0.02 . 2 . . . . . . . . 5333 1 786 . 1 1 103 103 SER HB3 H 1 3.66 0.02 . 2 . . . . . . . . 5333 1 787 . 1 1 103 103 SER N N 15 115.4 0.05 . 1 . . . . . . . . 5333 1 788 . 1 1 104 104 LYS H H 1 9.46 0.02 . 1 . . . . . . . . 5333 1 789 . 1 1 104 104 LYS HA H 1 4.20 0.02 . 1 . . . . . . . . 5333 1 790 . 1 1 104 104 LYS HB2 H 1 2.06 0.02 . 2 . . . . . . . . 5333 1 791 . 1 1 104 104 LYS HB3 H 1 2.62 0.02 . 2 . . . . . . . . 5333 1 792 . 1 1 104 104 LYS HG2 H 1 1.83 0.02 . 1 . . . . . . . . 5333 1 793 . 1 1 104 104 LYS HG3 H 1 1.83 0.02 . 1 . . . . . . . . 5333 1 794 . 1 1 104 104 LYS HD2 H 1 2.08 0.02 . 1 . . . . . . . . 5333 1 795 . 1 1 104 104 LYS HD3 H 1 2.08 0.02 . 1 . . . . . . . . 5333 1 796 . 1 1 104 104 LYS HE2 H 1 3.08 0.02 . 1 . . . . . . . . 5333 1 797 . 1 1 104 104 LYS HE3 H 1 3.08 0.02 . 1 . . . . . . . . 5333 1 798 . 1 1 104 104 LYS N N 15 115.9 0.05 . 1 . . . . . . . . 5333 1 799 . 1 1 105 105 CYS H H 1 6.88 0.02 . 1 . . . . . . . . 5333 1 800 . 1 1 105 105 CYS HA H 1 4.55 0.02 . 1 . . . . . . . . 5333 1 801 . 1 1 105 105 CYS HB2 H 1 1.30 0.02 . 1 . . . . . . . . 5333 1 802 . 1 1 105 105 CYS HB3 H 1 1.25 0.02 . 1 . . . . . . . . 5333 1 803 . 1 1 105 105 CYS N N 15 113.1 0.05 . 1 . . . . . . . . 5333 1 804 . 1 1 106 106 HIS H H 1 5.80 0.02 . 1 . . . . . . . . 5333 1 805 . 1 1 106 106 HIS HA H 1 3.87 0.02 . 1 . . . . . . . . 5333 1 806 . 1 1 106 106 HIS HB2 H 1 1.32 0.02 . 1 . . . . . . . . 5333 1 807 . 1 1 106 106 HIS HB3 H 1 1.26 0.02 . 1 . . . . . . . . 5333 1 808 . 1 1 106 106 HIS HD1 H 1 9.32 0.02 . 1 . . . . . . . . 5333 1 809 . 1 1 106 106 HIS HD2 H 1 0.86 0.02 . 1 . . . . . . . . 5333 1 810 . 1 1 106 106 HIS HE1 H 1 2.07 0.02 . 1 . . . . . . . . 5333 1 811 . 1 1 106 106 HIS N N 15 115.0 0.05 . 1 . . . . . . . . 5333 1 812 . 1 1 106 106 HIS ND1 N 15 164.4 0.05 . 1 . . . . . . . . 5333 1 813 . 1 1 107 107 SER H H 1 7.93 0.02 . 1 . . . . . . . . 5333 1 814 . 1 1 107 107 SER HA H 1 3.96 0.02 . 1 . . . . . . . . 5333 1 815 . 1 1 107 107 SER HB2 H 1 3.70 0.02 . 2 . . . . . . . . 5333 1 816 . 1 1 107 107 SER HB3 H 1 3.64 0.02 . 2 . . . . . . . . 5333 1 817 . 1 1 107 107 SER N N 15 124.5 0.05 . 1 . . . . . . . . 5333 1 stop_ save_ save_shift2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift2 _Assigned_chem_shift_list.Entry_ID 5333 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditon _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample . 5333 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 HEM HHA H 1 9.40 0.02 . 1 . . . . . . . . 5333 2 2 . 2 2 1 1 HEM HHB H 1 8.98 0.02 . 1 . . . . . . . . 5333 2 3 . 2 2 1 1 HEM HHC H 1 9.47 0.02 . 1 . . . . . . . . 5333 2 4 . 2 2 1 1 HEM HHD H 1 8.37 0.02 . 1 . . . . . . . . 5333 2 5 . 2 2 1 1 HEM HMA H 1 3.30 0.02 . 1 . . . . . . . . 5333 2 6 . 2 2 1 1 HEM HMB H 1 2.80 0.02 . 1 . . . . . . . . 5333 2 7 . 2 2 1 1 HEM HMC H 1 3.24 0.02 . 1 . . . . . . . . 5333 2 8 . 2 2 1 1 HEM HMD H 1 2.97 0.02 . 1 . . . . . . . . 5333 2 9 . 2 2 1 1 HEM HAB H 1 6.32 0.02 . 1 . . . . . . . . 5333 2 10 . 2 2 1 1 HEM HAC H 1 5.30 0.02 . 1 . . . . . . . . 5333 2 11 . 2 2 1 1 HEM HBB H 1 2.03 0.02 . 1 . . . . . . . . 5333 2 12 . 2 2 1 1 HEM HBC H 1 0.16 0.02 . 1 . . . . . . . . 5333 2 13 . 2 2 1 1 HEM HAD H 1 4.50 0.02 . 2 . . . . . . . . 5333 2 14 . 2 2 1 1 HEM HADA H 1 4.54 0.02 . 2 . . . . . . . . 5333 2 15 . 2 2 1 1 HEM HBD H 1 3.43 0.02 . 1 . . . . . . . . 5333 2 16 . 2 2 1 1 HEM HBDA H 1 3.43 0.02 . 1 . . . . . . . . 5333 2 17 . 2 2 1 1 HEM HAA H 1 4.27 0.02 . 2 . . . . . . . . 5333 2 18 . 2 2 1 1 HEM HAAA H 1 3.11 0.02 . 2 . . . . . . . . 5333 2 19 . 2 2 1 1 HEM HBA H 1 4.04 0.02 . 2 . . . . . . . . 5333 2 20 . 2 2 1 1 HEM HBAA H 1 3.27 0.02 . 2 . . . . . . . . 5333 2 stop_ save_ save_shift3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift3 _Assigned_chem_shift_list.Entry_ID 5333 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditon _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample . 5333 3 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 . 3 2 1 1 HEM HHA H 1 9.26 0.02 . 1 . . . . . . . . 5333 3 2 . 3 2 1 1 HEM HHB H 1 9.60 0.02 . 1 . . . . . . . . 5333 3 3 . 3 2 1 1 HEM HHC H 1 8.70 0.02 . 1 . . . . . . . . 5333 3 4 . 3 2 1 1 HEM HHD H 1 9.15 0.02 . 1 . . . . . . . . 5333 3 5 . 3 2 1 1 HEM HMA H 1 3.15 0.02 . 1 . . . . . . . . 5333 3 6 . 3 2 1 1 HEM HMB H 1 3.78 0.02 . 1 . . . . . . . . 5333 3 7 . 3 2 1 1 HEM HMC H 1 3.18 0.02 . 1 . . . . . . . . 5333 3 8 . 3 2 1 1 HEM HMD H 1 3.36 0.02 . 1 . . . . . . . . 5333 3 9 . 3 2 1 1 HEM HAB H 1 5.06 0.02 . 1 . . . . . . . . 5333 3 10 . 3 2 1 1 HEM HAC H 1 5.90 0.02 . 1 . . . . . . . . 5333 3 11 . 3 2 1 1 HEM HBB H 1 0.38 0.02 . 1 . . . . . . . . 5333 3 12 . 3 2 1 1 HEM HBC H 1 2.00 0.02 . 1 . . . . . . . . 5333 3 13 . 3 2 1 1 HEM HAD H 1 4.31 0.02 . 2 . . . . . . . . 5333 3 14 . 3 2 1 1 HEM HADA H 1 3.81 0.02 . 2 . . . . . . . . 5333 3 15 . 3 2 1 1 HEM HBD H 1 2.92 0.02 . 1 . . . . . . . . 5333 3 16 . 3 2 1 1 HEM HBDA H 1 2.92 0.02 . 1 . . . . . . . . 5333 3 17 . 3 2 1 1 HEM HAA H 1 4.38 0.02 . 2 . . . . . . . . 5333 3 18 . 3 2 1 1 HEM HAAA H 1 3.70 0.02 . 2 . . . . . . . . 5333 3 19 . 3 2 1 1 HEM HBA H 1 3.41 0.02 . 2 . . . . . . . . 5333 3 20 . 3 2 1 1 HEM HBAA H 1 2.71 0.02 . 2 . . . . . . . . 5333 3 stop_ save_ save_shift4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift4 _Assigned_chem_shift_list.Entry_ID 5333 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditon _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample . 5333 4 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 . 4 2 1 1 HEM HHA H 1 9.17 0.02 . 1 . . . . . . . . 5333 4 2 . 4 2 1 1 HEM HHB H 1 10.15 0.02 . 1 . . . . . . . . 5333 4 3 . 4 2 1 1 HEM HHC H 1 9.99 0.02 . 1 . . . . . . . . 5333 4 4 . 4 2 1 1 HEM HHD H 1 9.75 0.02 . 1 . . . . . . . . 5333 4 5 . 4 2 1 1 HEM HMA H 1 3.65 0.02 . 1 . . . . . . . . 5333 4 6 . 4 2 1 1 HEM HMB H 1 4.68 0.02 . 1 . . . . . . . . 5333 4 7 . 4 2 1 1 HEM HMC H 1 3.99 0.02 . 1 . . . . . . . . 5333 4 8 . 4 2 1 1 HEM HMD H 1 3.49 0.02 . 1 . . . . . . . . 5333 4 9 . 4 2 1 1 HEM HAB H 1 6.84 0.02 . 1 . . . . . . . . 5333 4 10 . 4 2 1 1 HEM HAC H 1 6.65 0.02 . 1 . . . . . . . . 5333 4 11 . 4 2 1 1 HEM HBB H 1 3.00 0.02 . 1 . . . . . . . . 5333 4 12 . 4 2 1 1 HEM HBC H 1 2.88 0.02 . 1 . . . . . . . . 5333 4 13 . 4 2 1 1 HEM HAD H 1 3.87 0.02 . 2 . . . . . . . . 5333 4 14 . 4 2 1 1 HEM HADA H 1 3.95 0.02 . 2 . . . . . . . . 5333 4 15 . 4 2 1 1 HEM HBD H 1 3.09 0.02 . 2 . . . . . . . . 5333 4 16 . 4 2 1 1 HEM HBDA H 1 2.95 0.02 . 2 . . . . . . . . 5333 4 17 . 4 2 1 1 HEM HAA H 1 4.39 0.02 . 2 . . . . . . . . 5333 4 18 . 4 2 1 1 HEM HAAA H 1 3.87 0.02 . 2 . . . . . . . . 5333 4 19 . 4 2 1 1 HEM HBA H 1 3.19 0.02 . 2 . . . . . . . . 5333 4 20 . 4 2 1 1 HEM HBAA H 1 3.15 0.02 . 2 . . . . . . . . 5333 4 stop_ save_ save_shift5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift5 _Assigned_chem_shift_list.Entry_ID 5333 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditon _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample . 5333 5 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 . 5 2 1 1 HEM HHA H 1 9.90 0.02 . 1 . . . . . . . . 5333 5 2 . 5 2 1 1 HEM HHB H 1 9.37 0.02 . 1 . . . . . . . . 5333 5 3 . 5 2 1 1 HEM HHC H 1 9.13 0.02 . 1 . . . . . . . . 5333 5 4 . 5 2 1 1 HEM HHD H 1 9.14 0.02 . 1 . . . . . . . . 5333 5 5 . 5 2 1 1 HEM HMA H 1 3.28 0.02 . 1 . . . . . . . . 5333 5 6 . 5 2 1 1 HEM HMB H 1 3.63 0.02 . 1 . . . . . . . . 5333 5 7 . 5 2 1 1 HEM HMC H 1 3.00 0.02 . 1 . . . . . . . . 5333 5 8 . 5 2 1 1 HEM HMD H 1 3.76 0.02 . 1 . . . . . . . . 5333 5 9 . 5 2 1 1 HEM HAB H 1 6.04 0.02 . 1 . . . . . . . . 5333 5 10 . 5 2 1 1 HEM HAC H 1 6.02 0.02 . 1 . . . . . . . . 5333 5 11 . 5 2 1 1 HEM HBB H 1 1.92 0.02 . 1 . . . . . . . . 5333 5 12 . 5 2 1 1 HEM HBC H 1 0.44 0.02 . 1 . . . . . . . . 5333 5 13 . 5 2 1 1 HEM HAD H 1 4.57 0.02 . 2 . . . . . . . . 5333 5 14 . 5 2 1 1 HEM HADA H 1 4.13 0.02 . 2 . . . . . . . . 5333 5 15 . 5 2 1 1 HEM HBD H 1 3.51 0.02 . 2 . . . . . . . . 5333 5 16 . 5 2 1 1 HEM HBDA H 1 3.85 0.02 . 2 . . . . . . . . 5333 5 17 . 5 2 1 1 HEM HAA H 1 4.76 0.02 . 2 . . . . . . . . 5333 5 18 . 5 2 1 1 HEM HAAA H 1 3.93 0.02 . 2 . . . . . . . . 5333 5 19 . 5 2 1 1 HEM HBA H 1 3.42 0.02 . 2 . . . . . . . . 5333 5 20 . 5 2 1 1 HEM HBAA H 1 2.91 0.02 . 2 . . . . . . . . 5333 5 stop_ save_