data_5466 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5466 _Entry.Title ; Structural model for an alkaline form of ferricytochrome c ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-07-16 _Entry.Accession_date 2002-07-16 _Entry.Last_release_date 2003-04-23 _Entry.Original_release_date 2003-04-23 _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 M. Assfalg . . . 5466 2 I. Bertini . . . 5466 3 A. Dolfi . . . 5466 4 P. Turano . . . 5466 5 A. Mauk . G. . 5466 6 F. Rosell . I. . 5466 7 H. Gray . B. . 5466 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5466 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 72 5466 '1H chemical shifts' 414 5466 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 . . 2003-04-23 2002-07-16 original author . 5466 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1LMS 'BMRB Entry Tracking System' 5466 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5466 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22505586 _Citation.DOI . _Citation.PubMed_ID 12617658 _Citation.Full_citation . _Citation.Title 'Structural Model for an Alkaline form of Ferricytochrome C' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 125 _Citation.Journal_issue 10 _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 2913 _Citation.Page_last 2922 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Assfalg . . . 5466 1 2 I. Bertini . . . 5466 1 3 A. Dolfi . . . 5466 1 4 P. Turano . . . 5466 1 5 A. Mauk . G. . 5466 1 6 F. Rosell . I. . 5466 1 7 H. Gray . B. . 5466 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'alkaline transition' 5466 1 'cytochrome c; NMR structure' 5466 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cytochrome_c _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cytochrome_c _Assembly.Entry_ID 5466 _Assembly.ID 1 _Assembly.Name 'Cytochrome c, iso-1' _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 'not reported' _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 5466 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 c, iso-1' 1 $cyt_c_iso1 . . . native . . . . . 5466 1 2 'HEME C reduced' 2 $HEM . . . native . . . . . 5466 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 'metal coordination' single . 1 . 1 LYS 65 65 NZ . 2 . 2 HEM 1 1 FE . . . . . . . . . . 5466 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 1LMS . . . . . . 5466 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cyt c' abbreviation 5466 1 'Cytochrome c, iso-1' system 5466 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyt_c_iso1 _Entity.Sf_category entity _Entity.Sf_framecode cyt_c_iso1 _Entity.Entry_ID 5466 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Cytochrome c, iso-1' _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 ; LFKTRCLQCHTVEKGGPHKV GPNLHGIFGRHSGQAEGYSY TDANIKKNVLWDENNMSEYL TNPAKYIPGTAMAFGGLKKE KDRNDLITYLKKATE ; _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 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 PDB 1LMS . 'Structural Model For An Alkaline Form Of Ferricytochrome C' . . . . . 100.00 108 100.00 100.00 1.20e-50 . . . . 5466 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Cyt c' abbreviation 5466 1 'Cytochrome c, iso-1' common 5466 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 9 LEU . 5466 1 2 10 PHE . 5466 1 3 11 LYS . 5466 1 4 12 THR . 5466 1 5 13 ARG . 5466 1 6 14 CYS . 5466 1 7 15 LEU . 5466 1 8 16 GLN . 5466 1 9 17 CYS . 5466 1 10 18 HIS . 5466 1 11 19 THR . 5466 1 12 20 VAL . 5466 1 13 21 GLU . 5466 1 14 22 LYS . 5466 1 15 23 GLY . 5466 1 16 24 GLY . 5466 1 17 25 PRO . 5466 1 18 26 HIS . 5466 1 19 27 LYS . 5466 1 20 28 VAL . 5466 1 21 29 GLY . 5466 1 22 30 PRO . 5466 1 23 31 ASN . 5466 1 24 32 LEU . 5466 1 25 33 HIS . 5466 1 26 34 GLY . 5466 1 27 35 ILE . 5466 1 28 36 PHE . 5466 1 29 37 GLY . 5466 1 30 38 ARG . 5466 1 31 39 HIS . 5466 1 32 40 SER . 5466 1 33 41 GLY . 5466 1 34 42 GLN . 5466 1 35 43 ALA . 5466 1 36 44 GLU . 5466 1 37 45 GLY . 5466 1 38 46 TYR . 5466 1 39 47 SER . 5466 1 40 48 TYR . 5466 1 41 49 THR . 5466 1 42 50 ASP . 5466 1 43 51 ALA . 5466 1 44 52 ASN . 5466 1 45 53 ILE . 5466 1 46 54 LYS . 5466 1 47 55 LYS . 5466 1 48 56 ASN . 5466 1 49 57 VAL . 5466 1 50 58 LEU . 5466 1 51 59 TRP . 5466 1 52 60 ASP . 5466 1 53 61 GLU . 5466 1 54 62 ASN . 5466 1 55 63 ASN . 5466 1 56 64 MET . 5466 1 57 65 SER . 5466 1 58 66 GLU . 5466 1 59 67 TYR . 5466 1 60 68 LEU . 5466 1 61 69 THR . 5466 1 62 70 ASN . 5466 1 63 71 PRO . 5466 1 64 72 ALA . 5466 1 65 73 LYS . 5466 1 66 74 TYR . 5466 1 67 75 ILE . 5466 1 68 76 PRO . 5466 1 69 77 GLY . 5466 1 70 78 THR . 5466 1 71 79 ALA . 5466 1 72 80 MET . 5466 1 73 81 ALA . 5466 1 74 82 PHE . 5466 1 75 83 GLY . 5466 1 76 84 GLY . 5466 1 77 85 LEU . 5466 1 78 86 LYS . 5466 1 79 87 LYS . 5466 1 80 88 GLU . 5466 1 81 89 LYS . 5466 1 82 90 ASP . 5466 1 83 91 ARG . 5466 1 84 92 ASN . 5466 1 85 93 ASP . 5466 1 86 94 LEU . 5466 1 87 95 ILE . 5466 1 88 96 THR . 5466 1 89 97 TYR . 5466 1 90 98 LEU . 5466 1 91 99 LYS . 5466 1 92 100 LYS . 5466 1 93 101 ALA . 5466 1 94 102 THR . 5466 1 95 103 GLU . 5466 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 . LEU 1 1 5466 1 . PHE 2 2 5466 1 . LYS 3 3 5466 1 . THR 4 4 5466 1 . ARG 5 5 5466 1 . CYS 6 6 5466 1 . LEU 7 7 5466 1 . GLN 8 8 5466 1 . CYS 9 9 5466 1 . HIS 10 10 5466 1 . THR 11 11 5466 1 . VAL 12 12 5466 1 . GLU 13 13 5466 1 . LYS 14 14 5466 1 . GLY 15 15 5466 1 . GLY 16 16 5466 1 . PRO 17 17 5466 1 . HIS 18 18 5466 1 . LYS 19 19 5466 1 . VAL 20 20 5466 1 . GLY 21 21 5466 1 . PRO 22 22 5466 1 . ASN 23 23 5466 1 . LEU 24 24 5466 1 . HIS 25 25 5466 1 . GLY 26 26 5466 1 . ILE 27 27 5466 1 . PHE 28 28 5466 1 . GLY 29 29 5466 1 . ARG 30 30 5466 1 . HIS 31 31 5466 1 . SER 32 32 5466 1 . GLY 33 33 5466 1 . GLN 34 34 5466 1 . ALA 35 35 5466 1 . GLU 36 36 5466 1 . GLY 37 37 5466 1 . TYR 38 38 5466 1 . SER 39 39 5466 1 . TYR 40 40 5466 1 . THR 41 41 5466 1 . ASP 42 42 5466 1 . ALA 43 43 5466 1 . ASN 44 44 5466 1 . ILE 45 45 5466 1 . LYS 46 46 5466 1 . LYS 47 47 5466 1 . ASN 48 48 5466 1 . VAL 49 49 5466 1 . LEU 50 50 5466 1 . TRP 51 51 5466 1 . ASP 52 52 5466 1 . GLU 53 53 5466 1 . ASN 54 54 5466 1 . ASN 55 55 5466 1 . MET 56 56 5466 1 . SER 57 57 5466 1 . GLU 58 58 5466 1 . TYR 59 59 5466 1 . LEU 60 60 5466 1 . THR 61 61 5466 1 . ASN 62 62 5466 1 . PRO 63 63 5466 1 . ALA 64 64 5466 1 . LYS 65 65 5466 1 . TYR 66 66 5466 1 . ILE 67 67 5466 1 . PRO 68 68 5466 1 . GLY 69 69 5466 1 . THR 70 70 5466 1 . ALA 71 71 5466 1 . MET 72 72 5466 1 . ALA 73 73 5466 1 . PHE 74 74 5466 1 . GLY 75 75 5466 1 . GLY 76 76 5466 1 . LEU 77 77 5466 1 . LYS 78 78 5466 1 . LYS 79 79 5466 1 . GLU 80 80 5466 1 . LYS 81 81 5466 1 . ASP 82 82 5466 1 . ARG 83 83 5466 1 . ASN 84 84 5466 1 . ASP 85 85 5466 1 . LEU 86 86 5466 1 . ILE 87 87 5466 1 . THR 88 88 5466 1 . TYR 89 89 5466 1 . LEU 90 90 5466 1 . LYS 91 91 5466 1 . LYS 92 92 5466 1 . ALA 93 93 5466 1 . THR 94 94 5466 1 . GLU 95 95 5466 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 5466 _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 . 5466 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 5466 _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 $cyt_c_iso1 . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 5466 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 5466 _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 $cyt_c_iso1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 5466 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 5466 _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 14:42:48 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 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 5466 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 5466 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 5466 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 5466 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 5466 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 5466 HEM O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 5466 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 5466 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 5466 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 . 5466 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 5466 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 5466 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 5466 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 5466 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 5466 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 5466 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 5466 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 5466 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 5466 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 5466 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 5466 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 5466 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 5466 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 5466 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 5466 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 5466 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 5466 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 5466 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 5466 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 5466 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 5466 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 5466 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 5466 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 5466 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 5466 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 5466 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 5466 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 5466 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 5466 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 5466 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 5466 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 5466 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 5466 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 5466 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 5466 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 5466 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 5466 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 5466 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 5466 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 5466 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 5466 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 5466 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 5466 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 5466 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 5466 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 5466 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 5466 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 5466 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 5466 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 5466 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 5466 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 5466 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 5466 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 5466 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 5466 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 5466 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 5466 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 5466 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 5466 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 5466 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 5466 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 5466 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 5466 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 5466 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 5466 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 5466 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 5466 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 5466 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 5466 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 5466 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 5466 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 5466 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 5466 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 5466 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 . 5466 HEM 2 . DOUB CHA C4D yes N 2 . 5466 HEM 3 . SING CHA HHA no N 3 . 5466 HEM 4 . SING CHB C4A yes N 4 . 5466 HEM 5 . DOUB CHB C1B yes N 5 . 5466 HEM 6 . SING CHB HHB no N 6 . 5466 HEM 7 . SING CHC C4B yes N 7 . 5466 HEM 8 . DOUB CHC C1C yes N 8 . 5466 HEM 9 . SING CHC HHC no N 9 . 5466 HEM 10 . DOUB CHD C4C yes N 10 . 5466 HEM 11 . SING CHD C1D yes N 11 . 5466 HEM 12 . SING CHD HHD no N 12 . 5466 HEM 13 . DOUB C1A C2A yes N 13 . 5466 HEM 14 . SING C1A NA yes N 14 . 5466 HEM 15 . SING C2A C3A yes N 15 . 5466 HEM 16 . SING C2A CAA no N 16 . 5466 HEM 17 . DOUB C3A C4A yes N 17 . 5466 HEM 18 . SING C3A CMA no N 18 . 5466 HEM 19 . SING C4A NA yes N 19 . 5466 HEM 20 . SING CMA HMA no N 20 . 5466 HEM 21 . SING CMA HMAA no N 21 . 5466 HEM 22 . SING CMA HMAB no N 22 . 5466 HEM 23 . SING CAA CBA no N 23 . 5466 HEM 24 . SING CAA HAA no N 24 . 5466 HEM 25 . SING CAA HAAA no N 25 . 5466 HEM 26 . SING CBA CGA no N 26 . 5466 HEM 27 . SING CBA HBA no N 27 . 5466 HEM 28 . SING CBA HBAA no N 28 . 5466 HEM 29 . DOUB CGA O1A no N 29 . 5466 HEM 30 . SING CGA O2A no N 30 . 5466 HEM 31 . SING C1B C2B no N 31 . 5466 HEM 32 . SING C1B NB yes N 32 . 5466 HEM 33 . DOUB C2B C3B yes N 33 . 5466 HEM 34 . SING C2B CMB yes N 34 . 5466 HEM 35 . SING C3B C4B no N 35 . 5466 HEM 36 . SING C3B CAB yes N 36 . 5466 HEM 37 . DOUB C4B NB no N 37 . 5466 HEM 38 . SING CMB HMB yes N 38 . 5466 HEM 39 . SING CMB HMBA no N 39 . 5466 HEM 40 . SING CMB HMBB no N 40 . 5466 HEM 41 . DOUB CAB CBB no N 41 . 5466 HEM 42 . SING CAB HAB no N 42 . 5466 HEM 43 . SING CBB HBB no N 43 . 5466 HEM 44 . SING CBB HBBA no N 44 . 5466 HEM 45 . SING C1C C2C no N 45 . 5466 HEM 46 . SING C1C NC yes N 46 . 5466 HEM 47 . DOUB C2C C3C yes N 47 . 5466 HEM 48 . SING C2C CMC yes N 48 . 5466 HEM 49 . SING C3C C4C no N 49 . 5466 HEM 50 . SING C3C CAC yes N 50 . 5466 HEM 51 . SING C4C NC no N 51 . 5466 HEM 52 . SING CMC HMC yes N 52 . 5466 HEM 53 . SING CMC HMCA no N 53 . 5466 HEM 54 . SING CMC HMCB no N 54 . 5466 HEM 55 . DOUB CAC CBC no N 55 . 5466 HEM 56 . SING CAC HAC no N 56 . 5466 HEM 57 . SING CBC HBC no N 57 . 5466 HEM 58 . SING CBC HBCA no N 58 . 5466 HEM 59 . SING C1D C2D no N 59 . 5466 HEM 60 . DOUB C1D ND yes N 60 . 5466 HEM 61 . DOUB C2D C3D yes N 61 . 5466 HEM 62 . SING C2D CMD yes N 62 . 5466 HEM 63 . SING C3D C4D no N 63 . 5466 HEM 64 . SING C3D CAD yes N 64 . 5466 HEM 65 . SING C4D ND no N 65 . 5466 HEM 66 . SING CMD HMD yes N 66 . 5466 HEM 67 . SING CMD HMDA no N 67 . 5466 HEM 68 . SING CMD HMDB no N 68 . 5466 HEM 69 . SING CAD CBD no N 69 . 5466 HEM 70 . SING CAD HAD no N 70 . 5466 HEM 71 . SING CAD HADA no N 71 . 5466 HEM 72 . SING CBD CGD no N 72 . 5466 HEM 73 . SING CBD HBD no N 73 . 5466 HEM 74 . SING CBD HBDA no N 74 . 5466 HEM 75 . DOUB CGD O1D no N 75 . 5466 HEM 76 . SING CGD O2D no N 76 . 5466 HEM 77 . SING O2A H2A no N 77 . 5466 HEM 78 . SING O2D H2D no N 78 . 5466 HEM 79 . SING FE NA no N 79 . 5466 HEM 80 . SING FE NB no N 80 . 5466 HEM 81 . SING FE NC no N 81 . 5466 HEM 82 . SING FE ND no N 82 . 5466 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5466 _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 c, iso-1' . . . 1 $cyt_c_iso1 . . 2 . . mM . . . . 5466 1 2 'PROTOPORPHYRIN IX CONTAINING FE' . . . 2 $HEM . . . . . mM . . . . 5466 1 3 'phosphate buffer' . . . . . . . 50 . . mM . . . . 5466 1 4 H2O . . . . . . . 90 . . % . . . . 5466 1 5 D2O . . . . . . . 10 . . % . . . . 5466 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5466 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 5466 1 pH 11.1 . pH 5466 1 pressure 1 . atm 5466 1 temperature 298 . K 5466 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5466 _Software.ID 1 _Software.Name DYANA _Software.Version 1.5 _Software.Details Guentert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5466 1 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 5466 _Software.ID 2 _Software.Name CORMA _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 5466 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5466 _Software.ID 3 _Software.Name AMBER _Software.Version 6.0 _Software.Details 'CASE AND KOLLMAN' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5466 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 5466 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5466 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 800 . . . 5466 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 5466 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5466 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5466 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5466 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 5466 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . _NMR_spec_expt.Software_label . _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 5466 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . _NMR_spec_expt.Software_label . _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 5466 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 15N-separated 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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 . _NMR_spec_expt.Software_label . _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 5466 _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 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5466 1 N 15 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5466 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5466 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _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_1 . 5466 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 LEU N N 15 124.09 . . . . . . . . . . . 5466 1 2 . 1 1 1 1 LEU H H 1 7.92 . . . . . . . . . . . 5466 1 3 . 1 1 1 1 LEU HB2 H 1 2.16 . . . . . . . . . . . 5466 1 4 . 1 1 1 1 LEU HB3 H 1 1.71 . . . . . . . . . . . 5466 1 5 . 1 1 1 1 LEU HA H 1 4.02 . . . . . . . . . . . 5466 1 6 . 1 1 1 1 LEU HG H 1 1.30 . . . . . . . . . . . 5466 1 7 . 1 1 1 1 LEU HD11 H 1 1.10 . . . . . . . . . . . 5466 1 8 . 1 1 1 1 LEU HD12 H 1 1.10 . . . . . . . . . . . 5466 1 9 . 1 1 1 1 LEU HD13 H 1 1.10 . . . . . . . . . . . 5466 1 10 . 1 1 1 1 LEU HD21 H 1 0.87 . . . . . . . . . . . 5466 1 11 . 1 1 1 1 LEU HD22 H 1 0.87 . . . . . . . . . . . 5466 1 12 . 1 1 1 1 LEU HD23 H 1 0.87 . . . . . . . . . . . 5466 1 13 . 1 1 2 2 PHE N N 15 120.3 . . . . . . . . . . . 5466 1 14 . 1 1 2 2 PHE H H 1 8.8 . . . . . . . . . . . 5466 1 15 . 1 1 2 2 PHE HB2 H 1 2.89 . . . . . . . . . . . 5466 1 16 . 1 1 2 2 PHE HA H 1 3.93 . . . . . . . . . . . 5466 1 17 . 1 1 2 2 PHE HD1 H 1 7.03 . . . . . . . . . . . 5466 1 18 . 1 1 2 2 PHE HE1 H 1 6.12 . . . . . . . . . . . 5466 1 19 . 1 1 2 2 PHE HZ H 1 8.62 . . . . . . . . . . . 5466 1 20 . 1 1 3 3 LYS N N 15 120.3 . . . . . . . . . . . 5466 1 21 . 1 1 3 3 LYS H H 1 8.24 . . . . . . . . . . . 5466 1 22 . 1 1 3 3 LYS HB2 H 1 1.92 . . . . . . . . . . . 5466 1 23 . 1 1 3 3 LYS HA H 1 3.1 . . . . . . . . . . . 5466 1 24 . 1 1 3 3 LYS HG2 H 1 1.20 . . . . . . . . . . . 5466 1 25 . 1 1 3 3 LYS HG3 H 1 1.07 . . . . . . . . . . . 5466 1 26 . 1 1 3 3 LYS HD2 H 1 0.73 . . . . . . . . . . . 5466 1 27 . 1 1 3 3 LYS HD3 H 1 0.54 . . . . . . . . . . . 5466 1 28 . 1 1 4 4 THR N N 15 107.22 . . . . . . . . . . . 5466 1 29 . 1 1 4 4 THR H H 1 7.93 . . . . . . . . . . . 5466 1 30 . 1 1 4 4 THR HA H 1 4.27 . . . . . . . . . . . 5466 1 31 . 1 1 4 4 THR HB H 1 3.95 . . . . . . . . . . . 5466 1 32 . 1 1 4 4 THR HG21 H 1 1.29 . . . . . . . . . . . 5466 1 33 . 1 1 4 4 THR HG22 H 1 1.29 . . . . . . . . . . . 5466 1 34 . 1 1 4 4 THR HG23 H 1 1.29 . . . . . . . . . . . 5466 1 35 . 1 1 5 5 ARG N N 15 116.83 . . . . . . . . . . . 5466 1 36 . 1 1 5 5 ARG H H 1 8.55 . . . . . . . . . . . 5466 1 37 . 1 1 5 5 ARG HA H 1 5.06 . . . . . . . . . . . 5466 1 38 . 1 1 5 5 ARG HB2 H 1 2.2 . . . . . . . . . . . 5466 1 39 . 1 1 5 5 ARG HB3 H 1 2.09 . . . . . . . . . . . 5466 1 40 . 1 1 5 5 ARG HG2 H 1 2.50 . . . . . . . . . . . 5466 1 41 . 1 1 6 6 CYS N N 15 115.18 . . . . . . . . . . . 5466 1 42 . 1 1 6 6 CYS H H 1 7.99 . . . . . . . . . . . 5466 1 43 . 1 1 6 6 CYS HA H 1 5.18 . . . . . . . . . . . 5466 1 44 . 1 1 6 6 CYS HB2 H 1 1.73 . . . . . . . . . . . 5466 1 45 . 1 1 6 6 CYS HB3 H 1 0.84 . . . . . . . . . . . 5466 1 46 . 1 1 7 7 LEU N N 15 121.37 . . . . . . . . . . . 5466 1 47 . 1 1 7 7 LEU H H 1 7.18 . . . . . . . . . . . 5466 1 48 . 1 1 7 7 LEU HA H 1 3.95 . . . . . . . . . . . 5466 1 49 . 1 1 7 7 LEU HD11 H 1 1.72 . . . . . . . . . . . 5466 1 50 . 1 1 7 7 LEU HD12 H 1 1.72 . . . . . . . . . . . 5466 1 51 . 1 1 7 7 LEU HD13 H 1 1.72 . . . . . . . . . . . 5466 1 52 . 1 1 7 7 LEU HD21 H 1 1.28 . . . . . . . . . . . 5466 1 53 . 1 1 7 7 LEU HD22 H 1 1.28 . . . . . . . . . . . 5466 1 54 . 1 1 7 7 LEU HD23 H 1 1.28 . . . . . . . . . . . 5466 1 55 . 1 1 8 8 GLN N N 15 124.18 . . . . . . . . . . . 5466 1 56 . 1 1 8 8 GLN H H 1 10.71 . . . . . . . . . . . 5466 1 57 . 1 1 8 8 GLN HA H 1 3.87 . . . . . . . . . . . 5466 1 58 . 1 1 8 8 GLN HB2 H 1 2.02 . . . . . . . . . . . 5466 1 59 . 1 1 8 8 GLN HB3 H 1 1.84 . . . . . . . . . . . 5466 1 60 . 1 1 8 8 GLN HG2 H 1 3.06 . . . . . . . . . . . 5466 1 61 . 1 1 8 8 GLN HG3 H 1 2.72 . . . . . . . . . . . 5466 1 62 . 1 1 8 8 GLN HE21 H 1 7.71 . . . . . . . . . . . 5466 1 63 . 1 1 8 8 GLN HE22 H 1 7.36 . . . . . . . . . . . 5466 1 64 . 1 1 8 8 GLN NE2 N 15 114.80 . . . . . . . . . . . 5466 1 65 . 1 1 9 9 CYS N N 15 113.08 . . . . . . . . . . . 5466 1 66 . 1 1 9 9 CYS H H 1 8.98 . . . . . . . . . . . 5466 1 67 . 1 1 9 9 CYS HA H 1 5.79 . . . . . . . . . . . 5466 1 68 . 1 1 9 9 CYS HB2 H 1 2.01 . . . . . . . . . . . 5466 1 69 . 1 1 10 10 HIS N N 15 120.66 . . . . . . . . . . . 5466 1 70 . 1 1 10 10 HIS H H 1 11.4 . . . . . . . . . . . 5466 1 71 . 1 1 10 10 HIS HA H 1 10.8 . . . . . . . . . . . 5466 1 72 . 1 1 10 10 HIS HB2 H 1 15.37 . . . . . . . . . . . 5466 1 73 . 1 1 10 10 HIS HB3 H 1 9.74 . . . . . . . . . . . 5466 1 74 . 1 1 10 10 HIS HD1 H 1 13.8 . . . . . . . . . . . 5466 1 75 . 1 1 10 10 HIS HD2 H 1 21.0 . . . . . . . . . . . 5466 1 76 . 1 1 10 10 HIS HE1 H 1 -10 . . . . . . . . . . . 5466 1 77 . 1 1 11 11 THR N N 15 111.7 . . . . . . . . . . . 5466 1 78 . 1 1 11 11 THR H H 1 11.13 . . . . . . . . . . . 5466 1 79 . 1 1 11 11 THR HA H 1 6.51 . . . . . . . . . . . 5466 1 80 . 1 1 11 11 THR HB H 1 5.63 . . . . . . . . . . . 5466 1 81 . 1 1 11 11 THR HG21 H 1 2.39 . . . . . . . . . . . 5466 1 82 . 1 1 11 11 THR HG22 H 1 2.39 . . . . . . . . . . . 5466 1 83 . 1 1 11 11 THR HG23 H 1 2.39 . . . . . . . . . . . 5466 1 84 . 1 1 12 12 VAL H H 1 8.29 . . . . . . . . . . . 5466 1 85 . 1 1 12 12 VAL HA H 1 5 . . . . . . . . . . . 5466 1 86 . 1 1 16 16 GLY N N 15 108.26 . . . . . . . . . . . 5466 1 87 . 1 1 16 16 GLY H H 1 8.19 . . . . . . . . . . . 5466 1 88 . 1 1 16 16 GLY HA2 H 1 4.5 . . . . . . . . . . . 5466 1 89 . 1 1 16 16 GLY HA3 H 1 3.81 . . . . . . . . . . . 5466 1 90 . 1 1 21 21 GLY N N 15 104.13 . . . . . . . . . . . 5466 1 91 . 1 1 21 21 GLY H H 1 8.7 . . . . . . . . . . . 5466 1 92 . 1 1 21 21 GLY HA2 H 1 -1.25 . . . . . . . . . . . 5466 1 93 . 1 1 21 21 GLY HA3 H 1 0.79 . . . . . . . . . . . 5466 1 94 . 1 1 22 22 PRO HA H 1 5.78 . . . . . . . . . . . 5466 1 95 . 1 1 22 22 PRO HG2 H 1 0.40 . . . . . . . . . . . 5466 1 96 . 1 1 22 22 PRO HG3 H 1 -0.051 . . . . . . . . . . . 5466 1 97 . 1 1 22 22 PRO HD2 H 1 4.37 . . . . . . . . . . . 5466 1 98 . 1 1 22 22 PRO HD3 H 1 -1.76 . . . . . . . . . . . 5466 1 99 . 1 1 23 23 ASN HA H 1 5.78 . . . . . . . . . . . 5466 1 100 . 1 1 23 23 ASN HD21 H 1 9.08 . . . . . . . . . . . 5466 1 101 . 1 1 23 23 ASN HD22 H 1 8.27 . . . . . . . . . . . 5466 1 102 . 1 1 23 23 ASN ND2 N 15 115.31 . . . . . . . . . . . 5466 1 103 . 1 1 24 24 LEU N N 15 123.05 . . . . . . . . . . . 5466 1 104 . 1 1 24 24 LEU H H 1 10.11 . . . . . . . . . . . 5466 1 105 . 1 1 24 24 LEU HB2 H 1 2.42 . . . . . . . . . . . 5466 1 106 . 1 1 24 24 LEU HB3 H 1 1.64 . . . . . . . . . . . 5466 1 107 . 1 1 24 24 LEU HA H 1 4.84 . . . . . . . . . . . 5466 1 108 . 1 1 24 24 LEU HD11 H 1 0.84 . . . . . . . . . . . 5466 1 109 . 1 1 24 24 LEU HD12 H 1 0.84 . . . . . . . . . . . 5466 1 110 . 1 1 24 24 LEU HD13 H 1 0.84 . . . . . . . . . . . 5466 1 111 . 1 1 24 24 LEU HD21 H 1 -0.45 . . . . . . . . . . . 5466 1 112 . 1 1 24 24 LEU HD22 H 1 -0.45 . . . . . . . . . . . 5466 1 113 . 1 1 24 24 LEU HD23 H 1 -0.45 . . . . . . . . . . . 5466 1 114 . 1 1 25 25 HIS N N 15 119.96 . . . . . . . . . . . 5466 1 115 . 1 1 25 25 HIS H H 1 8.3 . . . . . . . . . . . 5466 1 116 . 1 1 25 25 HIS HA H 1 3.93 . . . . . . . . . . . 5466 1 117 . 1 1 25 25 HIS HB2 H 1 3.27 . . . . . . . . . . . 5466 1 118 . 1 1 25 25 HIS HB3 H 1 3.12 . . . . . . . . . . . 5466 1 119 . 1 1 26 26 GLY HA2 H 1 3.81 . . . . . . . . . . . 5466 1 120 . 1 1 26 26 GLY HA3 H 1 3.68 . . . . . . . . . . . 5466 1 121 . 1 1 27 27 ILE N N 15 116.82 . . . . . . . . . . . 5466 1 122 . 1 1 27 27 ILE H H 1 7.14 . . . . . . . . . . . 5466 1 123 . 1 1 27 27 ILE HB H 1 1.56 . . . . . . . . . . . 5466 1 124 . 1 1 27 27 ILE HA H 1 3.59 . . . . . . . . . . . 5466 1 125 . 1 1 27 27 ILE HG12 H 1 0.75 . . . . . . . . . . . 5466 1 126 . 1 1 27 27 ILE HG13 H 1 0.64 . . . . . . . . . . . 5466 1 127 . 1 1 27 27 ILE HG21 H 1 0.13 . . . . . . . . . . . 5466 1 128 . 1 1 27 27 ILE HG22 H 1 0.13 . . . . . . . . . . . 5466 1 129 . 1 1 27 27 ILE HG23 H 1 0.13 . . . . . . . . . . . 5466 1 130 . 1 1 27 27 ILE HD11 H 1 0.17 . . . . . . . . . . . 5466 1 131 . 1 1 27 27 ILE HD12 H 1 0.17 . . . . . . . . . . . 5466 1 132 . 1 1 27 27 ILE HD13 H 1 0.17 . . . . . . . . . . . 5466 1 133 . 1 1 28 28 PHE N N 15 115.56 . . . . . . . . . . . 5466 1 134 . 1 1 28 28 PHE H H 1 7.84 . . . . . . . . . . . 5466 1 135 . 1 1 28 28 PHE HA H 1 4.15 . . . . . . . . . . . 5466 1 136 . 1 1 28 28 PHE HB2 H 1 2.86 . . . . . . . . . . . 5466 1 137 . 1 1 28 28 PHE HD1 H 1 7.12 . . . . . . . . . . . 5466 1 138 . 1 1 28 28 PHE HE1 H 1 6.68 . . . . . . . . . . . 5466 1 139 . 1 1 28 28 PHE HZ H 1 7.00 . . . . . . . . . . . 5466 1 140 . 1 1 29 29 GLY N N 15 109.7 . . . . . . . . . . . 5466 1 141 . 1 1 29 29 GLY H H 1 8.69 . . . . . . . . . . . 5466 1 142 . 1 1 29 29 GLY HA2 H 1 4.15 . . . . . . . . . . . 5466 1 143 . 1 1 29 29 GLY HA3 H 1 3.63 . . . . . . . . . . . 5466 1 144 . 1 1 30 30 ARG N N 15 121.37 . . . . . . . . . . . 5466 1 145 . 1 1 30 30 ARG H H 1 8.03 . . . . . . . . . . . 5466 1 146 . 1 1 30 30 ARG HA H 1 4.53 . . . . . . . . . . . 5466 1 147 . 1 1 30 30 ARG HB2 H 1 2.1 . . . . . . . . . . . 5466 1 148 . 1 1 30 30 ARG HB3 H 1 1.84 . . . . . . . . . . . 5466 1 149 . 1 1 30 30 ARG HG2 H 1 1.69 . . . . . . . . . . . 5466 1 150 . 1 1 30 30 ARG HD2 H 1 1.92 . . . . . . . . . . . 5466 1 151 . 1 1 31 31 HIS N N 15 118.25 . . . . . . . . . . . 5466 1 152 . 1 1 31 31 HIS H H 1 7.76 . . . . . . . . . . . 5466 1 153 . 1 1 31 31 HIS HA H 1 5.35 . . . . . . . . . . . 5466 1 154 . 1 1 31 31 HIS HB2 H 1 2.74 . . . . . . . . . . . 5466 1 155 . 1 1 31 31 HIS HB3 H 1 2.58 . . . . . . . . . . . 5466 1 156 . 1 1 31 31 HIS HD1 H 1 6.50 . . . . . . . . . . . 5466 1 157 . 1 1 32 32 SER N N 15 115.49 . . . . . . . . . . . 5466 1 158 . 1 1 32 32 SER H H 1 8.63 . . . . . . . . . . . 5466 1 159 . 1 1 32 32 SER HA H 1 4.82 . . . . . . . . . . . 5466 1 160 . 1 1 32 32 SER HB2 H 1 4.24 . . . . . . . . . . . 5466 1 161 . 1 1 32 32 SER HB3 H 1 4.22 . . . . . . . . . . . 5466 1 162 . 1 1 33 33 GLY N N 15 112.75 . . . . . . . . . . . 5466 1 163 . 1 1 33 33 GLY H H 1 8.13 . . . . . . . . . . . 5466 1 164 . 1 1 33 33 GLY HA2 H 1 1.22 . . . . . . . . . . . 5466 1 165 . 1 1 33 33 GLY HA3 H 1 3.33 . . . . . . . . . . . 5466 1 166 . 1 1 34 34 GLN N N 15 113.38 . . . . . . . . . . . 5466 1 167 . 1 1 34 34 GLN H H 1 7.65 . . . . . . . . . . . 5466 1 168 . 1 1 34 34 GLN HA H 1 3.82 . . . . . . . . . . . 5466 1 169 . 1 1 35 35 ALA N N 15 127.87 . . . . . . . . . . . 5466 1 170 . 1 1 35 35 ALA H H 1 7.85 . . . . . . . . . . . 5466 1 171 . 1 1 35 35 ALA HA H 1 4.34 . . . . . . . . . . . 5466 1 172 . 1 1 35 35 ALA HB1 H 1 1.67 . . . . . . . . . . . 5466 1 173 . 1 1 35 35 ALA HB2 H 1 1.67 . . . . . . . . . . . 5466 1 174 . 1 1 35 35 ALA HB3 H 1 1.67 . . . . . . . . . . . 5466 1 175 . 1 1 36 36 GLU H H 1 8.44 . . . . . . . . . . . 5466 1 176 . 1 1 36 36 GLU HA H 1 4.61 . . . . . . . . . . . 5466 1 177 . 1 1 37 37 GLY N N 15 112.43 . . . . . . . . . . . 5466 1 178 . 1 1 37 37 GLY H H 1 9.99 . . . . . . . . . . . 5466 1 179 . 1 1 37 37 GLY HA2 H 1 4.34 . . . . . . . . . . . 5466 1 180 . 1 1 37 37 GLY HA3 H 1 4.9 . . . . . . . . . . . 5466 1 181 . 1 1 38 38 TYR H H 1 6.62 . . . . . . . . . . . 5466 1 182 . 1 1 38 38 TYR HB2 H 1 1.71 . . . . . . . . . . . 5466 1 183 . 1 1 38 38 TYR HA H 1 3.75 . . . . . . . . . . . 5466 1 184 . 1 1 38 38 TYR HD1 H 1 7.04 . . . . . . . . . . . 5466 1 185 . 1 1 38 38 TYR HD2 H 1 7.31 . . . . . . . . . . . 5466 1 186 . 1 1 38 38 TYR HE1 H 1 6.93 . . . . . . . . . . . 5466 1 187 . 1 1 38 38 TYR HE2 H 1 6.24 . . . . . . . . . . . 5466 1 188 . 1 1 40 40 TYR HB2 H 1 2.08 . . . . . . . . . . . 5466 1 189 . 1 1 40 40 TYR HD1 H 1 6.15 . . . . . . . . . . . 5466 1 190 . 1 1 40 40 TYR HE1 H 1 6.73 . . . . . . . . . . . 5466 1 191 . 1 1 41 41 THR H H 1 9.42 . . . . . . . . . . . 5466 1 192 . 1 1 41 41 THR HG21 H 1 1.35 . . . . . . . . . . . 5466 1 193 . 1 1 41 41 THR HG22 H 1 1.35 . . . . . . . . . . . 5466 1 194 . 1 1 41 41 THR HG23 H 1 1.35 . . . . . . . . . . . 5466 1 195 . 1 1 44 44 ASN N N 15 118.63 . . . . . . . . . . . 5466 1 196 . 1 1 44 44 ASN H H 1 8.16 . . . . . . . . . . . 5466 1 197 . 1 1 44 44 ASN HB2 H 1 2.97 . . . . . . . . . . . 5466 1 198 . 1 1 44 44 ASN HB3 H 1 2.89 . . . . . . . . . . . 5466 1 199 . 1 1 44 44 ASN HA H 1 4.03 . . . . . . . . . . . 5466 1 200 . 1 1 44 44 ASN HD21 H 1 8.70 . . . . . . . . . . . 5466 1 201 . 1 1 44 44 ASN HD22 H 1 7.19 . . . . . . . . . . . 5466 1 202 . 1 1 44 44 ASN ND2 N 15 106.55 . . . . . . . . . . . 5466 1 203 . 1 1 45 45 ILE N N 15 119.95 . . . . . . . . . . . 5466 1 204 . 1 1 45 45 ILE H H 1 7.59 . . . . . . . . . . . 5466 1 205 . 1 1 45 45 ILE HA H 1 3.27 . . . . . . . . . . . 5466 1 206 . 1 1 45 45 ILE HB H 1 1.76 . . . . . . . . . . . 5466 1 207 . 1 1 45 45 ILE HG12 H 1 0.95 . . . . . . . . . . . 5466 1 208 . 1 1 45 45 ILE HG13 H 1 1.05 . . . . . . . . . . . 5466 1 209 . 1 1 45 45 ILE HD11 H 1 0.82 . . . . . . . . . . . 5466 1 210 . 1 1 45 45 ILE HD12 H 1 0.82 . . . . . . . . . . . 5466 1 211 . 1 1 45 45 ILE HD13 H 1 0.82 . . . . . . . . . . . 5466 1 212 . 1 1 46 46 LYS N N 15 118.66 . . . . . . . . . . . 5466 1 213 . 1 1 46 46 LYS H H 1 8.95 . . . . . . . . . . . 5466 1 214 . 1 1 46 46 LYS HA H 1 3.79 . . . . . . . . . . . 5466 1 215 . 1 1 46 46 LYS HB2 H 1 1.73 . . . . . . . . . . . 5466 1 216 . 1 1 46 46 LYS HB3 H 1 1.62 . . . . . . . . . . . 5466 1 217 . 1 1 46 46 LYS HG2 H 1 1.35 . . . . . . . . . . . 5466 1 218 . 1 1 47 47 LYS N N 15 119.22 . . . . . . . . . . . 5466 1 219 . 1 1 47 47 LYS H H 1 7.33 . . . . . . . . . . . 5466 1 220 . 1 1 47 47 LYS HA H 1 3.72 . . . . . . . . . . . 5466 1 221 . 1 1 47 47 LYS HB2 H 1 1.65 . . . . . . . . . . . 5466 1 222 . 1 1 47 47 LYS HG2 H 1 1.20 . . . . . . . . . . . 5466 1 223 . 1 1 47 47 LYS HD2 H 1 0.93 . . . . . . . . . . . 5466 1 224 . 1 1 48 48 ASN N N 15 114.45 . . . . . . . . . . . 5466 1 225 . 1 1 48 48 ASN H H 1 8.16 . . . . . . . . . . . 5466 1 226 . 1 1 48 48 ASN HA H 1 4.36 . . . . . . . . . . . 5466 1 227 . 1 1 49 49 VAL N N 15 115.14 . . . . . . . . . . . 5466 1 228 . 1 1 49 49 VAL H H 1 7.23 . . . . . . . . . . . 5466 1 229 . 1 1 49 49 VAL HA H 1 3.66 . . . . . . . . . . . 5466 1 230 . 1 1 49 49 VAL HB H 1 0.97 . . . . . . . . . . . 5466 1 231 . 1 1 49 49 VAL HG11 H 1 -0.35 . . . . . . . . . . . 5466 1 232 . 1 1 49 49 VAL HG12 H 1 -0.35 . . . . . . . . . . . 5466 1 233 . 1 1 49 49 VAL HG13 H 1 -0.35 . . . . . . . . . . . 5466 1 234 . 1 1 49 49 VAL HG21 H 1 0.28 . . . . . . . . . . . 5466 1 235 . 1 1 49 49 VAL HG22 H 1 0.28 . . . . . . . . . . . 5466 1 236 . 1 1 49 49 VAL HG23 H 1 0.28 . . . . . . . . . . . 5466 1 237 . 1 1 50 50 LEU N N 15 127.87 . . . . . . . . . . . 5466 1 238 . 1 1 50 50 LEU H H 1 8.12 . . . . . . . . . . . 5466 1 239 . 1 1 50 50 LEU HB2 H 1 1.48 . . . . . . . . . . . 5466 1 240 . 1 1 50 50 LEU HB3 H 1 0.71 . . . . . . . . . . . 5466 1 241 . 1 1 50 50 LEU HA H 1 3.66 . . . . . . . . . . . 5466 1 242 . 1 1 50 50 LEU HG H 1 0.94 . . . . . . . . . . . 5466 1 243 . 1 1 50 50 LEU HD11 H 1 0.57 . . . . . . . . . . . 5466 1 244 . 1 1 50 50 LEU HD12 H 1 0.57 . . . . . . . . . . . 5466 1 245 . 1 1 50 50 LEU HD13 H 1 0.57 . . . . . . . . . . . 5466 1 246 . 1 1 50 50 LEU HD21 H 1 0.13 . . . . . . . . . . . 5466 1 247 . 1 1 50 50 LEU HD22 H 1 0.13 . . . . . . . . . . . 5466 1 248 . 1 1 50 50 LEU HD23 H 1 0.13 . . . . . . . . . . . 5466 1 249 . 1 1 51 51 TRP N N 15 128.9 . . . . . . . . . . . 5466 1 250 . 1 1 51 51 TRP H H 1 7.93 . . . . . . . . . . . 5466 1 251 . 1 1 51 51 TRP HB2 H 1 3.66 . . . . . . . . . . . 5466 1 252 . 1 1 51 51 TRP HB3 H 1 2.53 . . . . . . . . . . . 5466 1 253 . 1 1 51 51 TRP HA H 1 4.89 . . . . . . . . . . . 5466 1 254 . 1 1 51 51 TRP HD1 H 1 6.93 . . . . . . . . . . . 5466 1 255 . 1 1 51 51 TRP HE1 H 1 8.88 . . . . . . . . . . . 5466 1 256 . 1 1 51 51 TRP HE3 H 1 7.50 . . . . . . . . . . . 5466 1 257 . 1 1 51 51 TRP HZ2 H 1 6.55 . . . . . . . . . . . 5466 1 258 . 1 1 51 51 TRP HZ3 H 1 7.02 . . . . . . . . . . . 5466 1 259 . 1 1 51 51 TRP HH2 H 1 5.60 . . . . . . . . . . . 5466 1 260 . 1 1 51 51 TRP NE1 N 15 121.00 . . . . . . . . . . . 5466 1 261 . 1 1 52 52 ASP N N 15 125.12 . . . . . . . . . . . 5466 1 262 . 1 1 52 52 ASP H H 1 9.65 . . . . . . . . . . . 5466 1 263 . 1 1 54 54 ASN N N 15 126.15 . . . . . . . . . . . 5466 1 264 . 1 1 54 54 ASN H H 1 7.63 . . . . . . . . . . . 5466 1 265 . 1 1 54 54 ASN HA H 1 4.47 . . . . . . . . . . . 5466 1 266 . 1 1 54 54 ASN HB2 H 1 2.94 . . . . . . . . . . . 5466 1 267 . 1 1 54 54 ASN HB3 H 1 1.85 . . . . . . . . . . . 5466 1 268 . 1 1 55 55 ASN N N 15 122.71 . . . . . . . . . . . 5466 1 269 . 1 1 55 55 ASN H H 1 9.4 . . . . . . . . . . . 5466 1 270 . 1 1 55 55 ASN HA H 1 4.43 . . . . . . . . . . . 5466 1 271 . 1 1 55 55 ASN HB2 H 1 3 . . . . . . . . . . . 5466 1 272 . 1 1 55 55 ASN HB3 H 1 2.77 . . . . . . . . . . . 5466 1 273 . 1 1 55 55 ASN HD21 H 1 6.86 . . . . . . . . . . . 5466 1 274 . 1 1 55 55 ASN HD22 H 1 6.64 . . . . . . . . . . . 5466 1 275 . 1 1 56 56 MET N N 15 123.4 . . . . . . . . . . . 5466 1 276 . 1 1 56 56 MET H H 1 8.58 . . . . . . . . . . . 5466 1 277 . 1 1 56 56 MET HA H 1 4.02 . . . . . . . . . . . 5466 1 278 . 1 1 56 56 MET HB2 H 1 1.6 . . . . . . . . . . . 5466 1 279 . 1 1 56 56 MET HB3 H 1 1.32 . . . . . . . . . . . 5466 1 280 . 1 1 56 56 MET HE1 H 1 -0.89 . . . . . . . . . . . 5466 1 281 . 1 1 56 56 MET HE2 H 1 -0.89 . . . . . . . . . . . 5466 1 282 . 1 1 56 56 MET HE3 H 1 -0.89 . . . . . . . . . . . 5466 1 283 . 1 1 57 57 SER N N 15 114.11 . . . . . . . . . . . 5466 1 284 . 1 1 57 57 SER H H 1 7.32 . . . . . . . . . . . 5466 1 285 . 1 1 57 57 SER HA H 1 3.44 . . . . . . . . . . . 5466 1 286 . 1 1 57 57 SER HB2 H 1 3.99 . . . . . . . . . . . 5466 1 287 . 1 1 57 57 SER HB3 H 1 3.74 . . . . . . . . . . . 5466 1 288 . 1 1 58 58 GLU N N 15 120.3 . . . . . . . . . . . 5466 1 289 . 1 1 58 58 GLU H H 1 7.68 . . . . . . . . . . . 5466 1 290 . 1 1 58 58 GLU HA H 1 3.69 . . . . . . . . . . . 5466 1 291 . 1 1 58 58 GLU HB2 H 1 1.85 . . . . . . . . . . . 5466 1 292 . 1 1 58 58 GLU HB3 H 1 1.67 . . . . . . . . . . . 5466 1 293 . 1 1 58 58 GLU HG2 H 1 2.17 . . . . . . . . . . . 5466 1 294 . 1 1 59 59 TYR N N 15 121.04 . . . . . . . . . . . 5466 1 295 . 1 1 59 59 TYR H H 1 8.3 . . . . . . . . . . . 5466 1 296 . 1 1 59 59 TYR HA H 1 3.43 . . . . . . . . . . . 5466 1 297 . 1 1 59 59 TYR HB2 H 1 2.98 . . . . . . . . . . . 5466 1 298 . 1 1 59 59 TYR HB3 H 1 2.9 . . . . . . . . . . . 5466 1 299 . 1 1 60 60 LEU N N 15 111.33 . . . . . . . . . . . 5466 1 300 . 1 1 60 60 LEU H H 1 8.22 . . . . . . . . . . . 5466 1 301 . 1 1 60 60 LEU HA H 1 2.9 . . . . . . . . . . . 5466 1 302 . 1 1 60 60 LEU HB2 H 1 1.92 . . . . . . . . . . . 5466 1 303 . 1 1 60 60 LEU HB3 H 1 1.64 . . . . . . . . . . . 5466 1 304 . 1 1 60 60 LEU HG H 1 1.02 . . . . . . . . . . . 5466 1 305 . 1 1 60 60 LEU HD11 H 1 0.03 . . . . . . . . . . . 5466 1 306 . 1 1 60 60 LEU HD12 H 1 0.03 . . . . . . . . . . . 5466 1 307 . 1 1 60 60 LEU HD13 H 1 0.03 . . . . . . . . . . . 5466 1 308 . 1 1 61 61 THR N N 15 115.56 . . . . . . . . . . . 5466 1 309 . 1 1 61 61 THR H H 1 7.25 . . . . . . . . . . . 5466 1 310 . 1 1 61 61 THR HA H 1 3.77 . . . . . . . . . . . 5466 1 311 . 1 1 61 61 THR HB H 1 4.05 . . . . . . . . . . . 5466 1 312 . 1 1 61 61 THR HG21 H 1 1.09 . . . . . . . . . . . 5466 1 313 . 1 1 61 61 THR HG22 H 1 1.09 . . . . . . . . . . . 5466 1 314 . 1 1 61 61 THR HG23 H 1 1.09 . . . . . . . . . . . 5466 1 315 . 1 1 62 62 ASN N N 15 107.22 . . . . . . . . . . . 5466 1 316 . 1 1 62 62 ASN H H 1 6.09 . . . . . . . . . . . 5466 1 317 . 1 1 62 62 ASN HA H 1 4.06 . . . . . . . . . . . 5466 1 318 . 1 1 62 62 ASN HB2 H 1 2.93 . . . . . . . . . . . 5466 1 319 . 1 1 62 62 ASN HB3 H 1 2.64 . . . . . . . . . . . 5466 1 320 . 1 1 63 63 PRO HB2 H 1 0.08 . . . . . . . . . . . 5466 1 321 . 1 1 63 63 PRO HG2 H 1 0.60 . . . . . . . . . . . 5466 1 322 . 1 1 63 63 PRO HD2 H 1 1.09 . . . . . . . . . . . 5466 1 323 . 1 1 64 64 ALA N N 15 112.83 . . . . . . . . . . . 5466 1 324 . 1 1 64 64 ALA H H 1 7.82 . . . . . . . . . . . 5466 1 325 . 1 1 65 65 LYS N N 15 122.29 . . . . . . . . . . . 5466 1 326 . 1 1 65 65 LYS H H 1 8.19 . . . . . . . . . . . 5466 1 327 . 1 1 65 65 LYS HB2 H 1 10.94 . . . . . . . . . . . 5466 1 328 . 1 1 65 65 LYS HB3 H 1 9.43 . . . . . . . . . . . 5466 1 329 . 1 1 65 65 LYS HA H 1 5.06 . . . . . . . . . . . 5466 1 330 . 1 1 65 65 LYS HG2 H 1 6.7 . . . . . . . . . . . 5466 1 331 . 1 1 65 65 LYS HD2 H 1 24.5 . . . . . . . . . . . 5466 1 332 . 1 1 67 67 ILE N N 15 121.35 . . . . . . . . . . . 5466 1 333 . 1 1 67 67 ILE H H 1 7.68 . . . . . . . . . . . 5466 1 334 . 1 1 67 67 ILE HB H 1 2.22 . . . . . . . . . . . 5466 1 335 . 1 1 67 67 ILE HA H 1 3.86 . . . . . . . . . . . 5466 1 336 . 1 1 67 67 ILE HG12 H 1 1.15 . . . . . . . . . . . 5466 1 337 . 1 1 67 67 ILE HG13 H 1 0.28 . . . . . . . . . . . 5466 1 338 . 1 1 67 67 ILE HG21 H 1 -0.73 . . . . . . . . . . . 5466 1 339 . 1 1 67 67 ILE HG22 H 1 -0.73 . . . . . . . . . . . 5466 1 340 . 1 1 67 67 ILE HG23 H 1 -0.73 . . . . . . . . . . . 5466 1 341 . 1 1 67 67 ILE HD11 H 1 -0.99 . . . . . . . . . . . 5466 1 342 . 1 1 67 67 ILE HD12 H 1 -0.99 . . . . . . . . . . . 5466 1 343 . 1 1 67 67 ILE HD13 H 1 -0.99 . . . . . . . . . . . 5466 1 344 . 1 1 69 69 GLY H H 1 8.27 . . . . . . . . . . . 5466 1 345 . 1 1 70 70 THR H H 1 8.63 . . . . . . . . . . . 5466 1 346 . 1 1 71 71 ALA N N 15 125.12 . . . . . . . . . . . 5466 1 347 . 1 1 71 71 ALA H H 1 7.97 . . . . . . . . . . . 5466 1 348 . 1 1 71 71 ALA HA H 1 2.36 . . . . . . . . . . . 5466 1 349 . 1 1 71 71 ALA HB1 H 1 1.12 . . . . . . . . . . . 5466 1 350 . 1 1 71 71 ALA HB2 H 1 1.12 . . . . . . . . . . . 5466 1 351 . 1 1 71 71 ALA HB3 H 1 1.12 . . . . . . . . . . . 5466 1 352 . 1 1 72 72 MET N N 15 112.39 . . . . . . . . . . . 5466 1 353 . 1 1 72 72 MET H H 1 6.92 . . . . . . . . . . . 5466 1 354 . 1 1 72 72 MET HA H 1 4.15 . . . . . . . . . . . 5466 1 355 . 1 1 72 72 MET HG2 H 1 1.89 . . . . . . . . . . . 5466 1 356 . 1 1 72 72 MET HG3 H 1 1.41 . . . . . . . . . . . 5466 1 357 . 1 1 73 73 ALA N N 15 115.48 . . . . . . . . . . . 5466 1 358 . 1 1 73 73 ALA H H 1 6.44 . . . . . . . . . . . 5466 1 359 . 1 1 73 73 ALA HA H 1 3.51 . . . . . . . . . . . 5466 1 360 . 1 1 73 73 ALA HB1 H 1 0.67 . . . . . . . . . . . 5466 1 361 . 1 1 73 73 ALA HB2 H 1 0.67 . . . . . . . . . . . 5466 1 362 . 1 1 73 73 ALA HB3 H 1 0.67 . . . . . . . . . . . 5466 1 363 . 1 1 74 74 PHE HB2 H 1 1.93 . . . . . . . . . . . 5466 1 364 . 1 1 74 74 PHE HD1 H 1 6.87 . . . . . . . . . . . 5466 1 365 . 1 1 74 74 PHE HE1 H 1 7.02 . . . . . . . . . . . 5466 1 366 . 1 1 74 74 PHE HZ H 1 6.86 . . . . . . . . . . . 5466 1 367 . 1 1 75 75 GLY N N 15 108.26 . . . . . . . . . . . 5466 1 368 . 1 1 75 75 GLY H H 1 9.53 . . . . . . . . . . . 5466 1 369 . 1 1 76 76 GLY N N 15 105.5 . . . . . . . . . . . 5466 1 370 . 1 1 76 76 GLY H H 1 7.54 . . . . . . . . . . . 5466 1 371 . 1 1 76 76 GLY HA2 H 1 3.51 . . . . . . . . . . . 5466 1 372 . 1 1 77 77 LEU N N 15 116.46 . . . . . . . . . . . 5466 1 373 . 1 1 77 77 LEU H H 1 7.8 . . . . . . . . . . . 5466 1 374 . 1 1 77 77 LEU HA H 1 4.08 . . . . . . . . . . . 5466 1 375 . 1 1 77 77 LEU HB2 H 1 1.52 . . . . . . . . . . . 5466 1 376 . 1 1 77 77 LEU HB3 H 1 0.97 . . . . . . . . . . . 5466 1 377 . 1 1 77 77 LEU HG H 1 1.08 . . . . . . . . . . . 5466 1 378 . 1 1 77 77 LEU HD11 H 1 0.00 . . . . . . . . . . . 5466 1 379 . 1 1 77 77 LEU HD12 H 1 0.00 . . . . . . . . . . . 5466 1 380 . 1 1 77 77 LEU HD13 H 1 0.00 . . . . . . . . . . . 5466 1 381 . 1 1 78 78 LYS N N 15 119.15 . . . . . . . . . . . 5466 1 382 . 1 1 78 78 LYS H H 1 8.39 . . . . . . . . . . . 5466 1 383 . 1 1 78 78 LYS HA H 1 4.21 . . . . . . . . . . . 5466 1 384 . 1 1 78 78 LYS HG2 H 1 1.10 . . . . . . . . . . . 5466 1 385 . 1 1 78 78 LYS HD2 H 1 0.27 . . . . . . . . . . . 5466 1 386 . 1 1 78 78 LYS HD3 H 1 -0.03 . . . . . . . . . . . 5466 1 387 . 1 1 79 79 LYS N N 15 120.3 . . . . . . . . . . . 5466 1 388 . 1 1 79 79 LYS H H 1 7.99 . . . . . . . . . . . 5466 1 389 . 1 1 79 79 LYS HA H 1 3.59 . . . . . . . . . . . 5466 1 390 . 1 1 79 79 LYS HB2 H 1 2.39 . . . . . . . . . . . 5466 1 391 . 1 1 79 79 LYS HB3 H 1 2.27 . . . . . . . . . . . 5466 1 392 . 1 1 79 79 LYS HG2 H 1 1.04 . . . . . . . . . . . 5466 1 393 . 1 1 79 79 LYS HD2 H 1 1.17 . . . . . . . . . . . 5466 1 394 . 1 1 82 82 ASP N N 15 115.55 . . . . . . . . . . . 5466 1 395 . 1 1 82 82 ASP H H 1 6.37 . . . . . . . . . . . 5466 1 396 . 1 1 82 82 ASP HA H 1 4.28 . . . . . . . . . . . 5466 1 397 . 1 1 82 82 ASP HB2 H 1 2.86 . . . . . . . . . . . 5466 1 398 . 1 1 82 82 ASP HB3 H 1 2.52 . . . . . . . . . . . 5466 1 399 . 1 1 83 83 ARG N N 15 117.9 . . . . . . . . . . . 5466 1 400 . 1 1 83 83 ARG H H 1 7.48 . . . . . . . . . . . 5466 1 401 . 1 1 83 83 ARG HA H 1 3.78 . . . . . . . . . . . 5466 1 402 . 1 1 83 83 ARG HB2 H 1 1.8 . . . . . . . . . . . 5466 1 403 . 1 1 83 83 ARG HB3 H 1 1.59 . . . . . . . . . . . 5466 1 404 . 1 1 83 83 ARG HG2 H 1 1.04 . . . . . . . . . . . 5466 1 405 . 1 1 84 84 ASN N N 15 117.56 . . . . . . . . . . . 5466 1 406 . 1 1 84 84 ASN H H 1 8.7 . . . . . . . . . . . 5466 1 407 . 1 1 84 84 ASN HA H 1 4.62 . . . . . . . . . . . 5466 1 408 . 1 1 84 84 ASN HB2 H 1 2.71 . . . . . . . . . . . 5466 1 409 . 1 1 85 85 ASP N N 15 125.09 . . . . . . . . . . . 5466 1 410 . 1 1 85 85 ASP H H 1 8.67 . . . . . . . . . . . 5466 1 411 . 1 1 85 85 ASP HA H 1 4.19 . . . . . . . . . . . 5466 1 412 . 1 1 85 85 ASP HB2 H 1 2.65 . . . . . . . . . . . 5466 1 413 . 1 1 86 86 LEU N N 15 120.3 . . . . . . . . . . . 5466 1 414 . 1 1 86 86 LEU H H 1 8.55 . . . . . . . . . . . 5466 1 415 . 1 1 86 86 LEU HA H 1 4.21 . . . . . . . . . . . 5466 1 416 . 1 1 86 86 LEU HB2 H 1 2.12 . . . . . . . . . . . 5466 1 417 . 1 1 86 86 LEU HB3 H 1 1.9 . . . . . . . . . . . 5466 1 418 . 1 1 86 86 LEU HG H 1 1.08 . . . . . . . . . . . 5466 1 419 . 1 1 86 86 LEU HD11 H 1 1.04 . . . . . . . . . . . 5466 1 420 . 1 1 86 86 LEU HD12 H 1 1.04 . . . . . . . . . . . 5466 1 421 . 1 1 86 86 LEU HD13 H 1 1.04 . . . . . . . . . . . 5466 1 422 . 1 1 87 87 ILE N N 15 119.95 . . . . . . . . . . . 5466 1 423 . 1 1 87 87 ILE H H 1 9.12 . . . . . . . . . . . 5466 1 424 . 1 1 87 87 ILE HB H 1 2.07 . . . . . . . . . . . 5466 1 425 . 1 1 87 87 ILE HA H 1 3.6 . . . . . . . . . . . 5466 1 426 . 1 1 87 87 ILE HG12 H 1 0.08 . . . . . . . . . . . 5466 1 427 . 1 1 87 87 ILE HG21 H 1 0.98 . . . . . . . . . . . 5466 1 428 . 1 1 87 87 ILE HG22 H 1 0.98 . . . . . . . . . . . 5466 1 429 . 1 1 87 87 ILE HG23 H 1 0.98 . . . . . . . . . . . 5466 1 430 . 1 1 87 87 ILE HD11 H 1 0.53 . . . . . . . . . . . 5466 1 431 . 1 1 87 87 ILE HD12 H 1 0.53 . . . . . . . . . . . 5466 1 432 . 1 1 87 87 ILE HD13 H 1 0.53 . . . . . . . . . . . 5466 1 433 . 1 1 88 88 THR N N 15 117.2 . . . . . . . . . . . 5466 1 434 . 1 1 88 88 THR H H 1 8.15 . . . . . . . . . . . 5466 1 435 . 1 1 88 88 THR HA H 1 3.78 . . . . . . . . . . . 5466 1 436 . 1 1 88 88 THR HB H 1 4.39 . . . . . . . . . . . 5466 1 437 . 1 1 88 88 THR HG21 H 1 1.18 . . . . . . . . . . . 5466 1 438 . 1 1 88 88 THR HG22 H 1 1.18 . . . . . . . . . . . 5466 1 439 . 1 1 88 88 THR HG23 H 1 1.18 . . . . . . . . . . . 5466 1 440 . 1 1 89 89 TYR N N 15 119.55 . . . . . . . . . . . 5466 1 441 . 1 1 89 89 TYR H H 1 7.81 . . . . . . . . . . . 5466 1 442 . 1 1 89 89 TYR HA H 1 4.08 . . . . . . . . . . . 5466 1 443 . 1 1 89 89 TYR HB2 H 1 3.54 . . . . . . . . . . . 5466 1 444 . 1 1 89 89 TYR HB3 H 1 3.09 . . . . . . . . . . . 5466 1 445 . 1 1 90 90 LEU N N 15 119.94 . . . . . . . . . . . 5466 1 446 . 1 1 90 90 LEU H H 1 9.34 . . . . . . . . . . . 5466 1 447 . 1 1 90 90 LEU HB2 H 1 1.95 . . . . . . . . . . . 5466 1 448 . 1 1 90 90 LEU HB3 H 1 1.89 . . . . . . . . . . . 5466 1 449 . 1 1 90 90 LEU HA H 1 3.33 . . . . . . . . . . . 5466 1 450 . 1 1 90 90 LEU HG H 1 1.61 . . . . . . . . . . . 5466 1 451 . 1 1 90 90 LEU HD11 H 1 0.79 . . . . . . . . . . . 5466 1 452 . 1 1 90 90 LEU HD12 H 1 0.79 . . . . . . . . . . . 5466 1 453 . 1 1 90 90 LEU HD13 H 1 0.79 . . . . . . . . . . . 5466 1 454 . 1 1 90 90 LEU HD21 H 1 -0.11 . . . . . . . . . . . 5466 1 455 . 1 1 90 90 LEU HD22 H 1 -0.11 . . . . . . . . . . . 5466 1 456 . 1 1 90 90 LEU HD23 H 1 -0.11 . . . . . . . . . . . 5466 1 457 . 1 1 91 91 LYS N N 15 120.66 . . . . . . . . . . . 5466 1 458 . 1 1 91 91 LYS H H 1 8.67 . . . . . . . . . . . 5466 1 459 . 1 1 91 91 LYS HA H 1 3.41 . . . . . . . . . . . 5466 1 460 . 1 1 91 91 LYS HB2 H 1 1.9 . . . . . . . . . . . 5466 1 461 . 1 1 91 91 LYS HB3 H 1 1.43 . . . . . . . . . . . 5466 1 462 . 1 1 91 91 LYS HG2 H 1 0.47 . . . . . . . . . . . 5466 1 463 . 1 1 91 91 LYS HD2 H 1 0.83 . . . . . . . . . . . 5466 1 464 . 1 1 92 92 LYS N N 15 115.83 . . . . . . . . . . . 5466 1 465 . 1 1 92 92 LYS H H 1 6.56 . . . . . . . . . . . 5466 1 466 . 1 1 92 92 LYS HA H 1 4.06 . . . . . . . . . . . 5466 1 467 . 1 1 92 92 LYS HB2 H 1 1.7 . . . . . . . . . . . 5466 1 468 . 1 1 92 92 LYS HG2 H 1 1.30 . . . . . . . . . . . 5466 1 469 . 1 1 93 93 ALA N N 15 119.61 . . . . . . . . . . . 5466 1 470 . 1 1 93 93 ALA H H 1 8.33 . . . . . . . . . . . 5466 1 471 . 1 1 93 93 ALA HA H 1 3.8 . . . . . . . . . . . 5466 1 472 . 1 1 93 93 ALA HB1 H 1 0.46 . . . . . . . . . . . 5466 1 473 . 1 1 93 93 ALA HB2 H 1 0.46 . . . . . . . . . . . 5466 1 474 . 1 1 93 93 ALA HB3 H 1 0.46 . . . . . . . . . . . 5466 1 475 . 1 1 94 94 THR N N 15 102.41 . . . . . . . . . . . 5466 1 476 . 1 1 94 94 THR H H 1 7.26 . . . . . . . . . . . 5466 1 477 . 1 1 94 94 THR HA H 1 4.3 . . . . . . . . . . . 5466 1 478 . 1 1 94 94 THR HG21 H 1 0.81 . . . . . . . . . . . 5466 1 479 . 1 1 94 94 THR HG22 H 1 0.81 . . . . . . . . . . . 5466 1 480 . 1 1 94 94 THR HG23 H 1 0.81 . . . . . . . . . . . 5466 1 481 . 1 1 95 95 GLU N N 15 125.8 . . . . . . . . . . . 5466 1 482 . 1 1 95 95 GLU H H 1 6.65 . . . . . . . . . . . 5466 1 483 . 1 1 95 95 GLU HA H 1 3.93 . . . . . . . . . . . 5466 1 484 . 1 1 95 95 GLU HB2 H 1 2.16 . . . . . . . . . . . 5466 1 485 . 1 1 95 95 GLU HB3 H 1 1.87 . . . . . . . . . . . 5466 1 486 . 1 1 95 95 GLU HG2 H 1 2.71 . . . . . . . . . . . 5466 1 stop_ save_