data_5802 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5802 _Entry.Title ; 1H, 13C and 15N Backbone Resonance assignments for the water soluble domain of ferric rat liver outer mitochondrial membrane cytochrome b5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-05-19 _Entry.Accession_date 2003-05-20 _Entry.Last_release_date 2007-03-22 _Entry.Original_release_date 2007-03-22 _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 Michael Massiah . A. . 5802 2 Adriana Altuve . . . 5802 3 Margaret Eastman . A. . 5802 4 Gregori Caignan . A. . 5802 5 Mario Rivera . . . 5802 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5802 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 242 5802 '13C chemical shifts' 359 5802 '15N chemical shifts' 120 5802 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 . . 2007-03-22 2003-05-19 original author . 5802 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5802 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15981997 _Citation.Full_citation . _Citation.Title ; Mitochondrial and microsomal ferric b5 cytochromes exhibit divergent conformational plasticity in the context of a common fold ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 26 _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 9308 _Citation.Page_last 9319 _Citation.Year 2005 _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. Simeonov . . . 5802 1 2 Adriana Altuve . . . 5802 1 3 Michael Massiah . A. . 5802 1 4 A. Wang . . . 5802 1 5 Margaret Eastman . A. . 5802 1 6 D. Benson . R. . 5802 1 7 Mario Rivera . . . 5802 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cytochrome b5' 5802 1 mitochondria 5802 1 'rat liver' 5802 1 NMR 5802 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_OM_b5 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_OM_b5 _Assembly.Entry_ID 5802 _Assembly.ID 1 _Assembly.Name 'Outer mitochondrial membrane cytochrome b5' _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 yes _Assembly.Thiol_state 'not present' _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 5802 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 'omb5 isomer 1' 1 $OM_b5 . . . native . . . . . 5802 1 2 'omb5 isomer 2' 1 $OM_b5 . . . native . . . . . 5802 1 3 Heme 2 $HEM . . . native . . . . . 5802 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Outer mitochondrial membrane cytochrome b5' system 5802 1 'OM b5' abbreviation 5802 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'the reduction of semidehydroascorbate (ascorbate radical)' 5802 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_OM_b5 _Entity.Sf_category entity _Entity.Sf_framecode OM_b5 _Entity.Entry_ID 5802 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'membrane of mitochondria cytochrome b5' _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 ; MDGQGSDPAVTYYRLEEVAK RNTAEETWMVIHGRVYDITR FLSEHPGGEEVLLEQAGADA TESFEDVGHSPDAREMLKQY YIGDVHPNDLKPK ; _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 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Matches previous conventions of cytochrome b5 sequences.' _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 PDB 1AWP . "Rat Outer Mitochondrial Membrane Cytochrome B5" . . . . . 98.92 92 97.83 100.00 7.79e-60 . . . . 5802 1 2 no PDB 1B5M . "Rat Outer Mitochondrial Membrane Cytochrome B5" . . . . . 90.32 84 100.00 100.00 2.79e-54 . . . . 5802 1 3 no PDB 1EUE . "Rat Outer Mitochondrial Membrane Cytochrome B5" . . . . . 92.47 86 97.67 100.00 1.28e-55 . . . . 5802 1 4 no PDB 3MUS . "2a Resolution Structure Of Rat Type B Cytochrome B5" . . . . . 92.47 87 100.00 100.00 5.01e-56 . . . . 5802 1 5 no PDB 4HIL . "1.25a Resolution Structure Of Rat Type B Cytochrome B5" . . . . . 92.47 87 100.00 100.00 5.01e-56 . . . . 5802 1 6 no DBJ BAE38844 . "unnamed protein product [Mus musculus]" . . . . . 69.89 108 98.46 100.00 3.43e-38 . . . . 5802 1 7 no EMBL CAA65256 . "outer membrane cytochrome b(5) [Rattus norvegicus]" . . . . . 65.59 104 100.00 100.00 1.03e-35 . . . . 5802 1 8 no EMBL CAA73117 . "cytochrome b5, mitochondrial isoform [Rattus norvegicus]" . . . . . 98.92 146 98.91 100.00 9.71e-60 . . . . 5802 1 9 no GB AAH72535 . "Cytochrome b5 type B (outer mitochondrial membrane) [Rattus norvegicus]" . . . . . 98.92 146 98.91 100.00 9.71e-60 . . . . 5802 1 10 no GB EDL92471 . "cytochrome b5 type B, isoform CRA_a [Rattus norvegicus]" . . . . . 98.92 146 98.91 100.00 9.71e-60 . . . . 5802 1 11 no REF NP_085075 . "cytochrome b5 type B precursor [Rattus norvegicus]" . . . . . 98.92 146 98.91 100.00 9.71e-60 . . . . 5802 1 12 no SP P04166 . "RecName: Full=Cytochrome b5 type B; AltName: Full=Cytochrome b5 outer mitochondrial membrane isoform; Flags: Precursor [Rattus " . . . . . 98.92 146 98.91 100.00 9.71e-60 . . . . 5802 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'membrane of mitochondria cytochrome b5' common 5802 1 'OM cyt b5' abbreviation 5802 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 -6 MET . 5802 1 2 -5 ASP . 5802 1 3 -4 GLY . 5802 1 4 -3 GLN . 5802 1 5 -2 GLY . 5802 1 6 -1 SER . 5802 1 7 1 ASP . 5802 1 8 2 PRO . 5802 1 9 3 ALA . 5802 1 10 4 VAL . 5802 1 11 5 THR . 5802 1 12 6 TYR . 5802 1 13 7 TYR . 5802 1 14 8 ARG . 5802 1 15 9 LEU . 5802 1 16 10 GLU . 5802 1 17 11 GLU . 5802 1 18 12 VAL . 5802 1 19 13 ALA . 5802 1 20 14 LYS . 5802 1 21 15 ARG . 5802 1 22 16 ASN . 5802 1 23 17 THR . 5802 1 24 18 ALA . 5802 1 25 19 GLU . 5802 1 26 20 GLU . 5802 1 27 21 THR . 5802 1 28 22 TRP . 5802 1 29 23 MET . 5802 1 30 24 VAL . 5802 1 31 25 ILE . 5802 1 32 26 HIS . 5802 1 33 27 GLY . 5802 1 34 28 ARG . 5802 1 35 29 VAL . 5802 1 36 30 TYR . 5802 1 37 31 ASP . 5802 1 38 32 ILE . 5802 1 39 33 THR . 5802 1 40 34 ARG . 5802 1 41 35 PHE . 5802 1 42 36 LEU . 5802 1 43 37 SER . 5802 1 44 38 GLU . 5802 1 45 39 HIS . 5802 1 46 40 PRO . 5802 1 47 41 GLY . 5802 1 48 42 GLY . 5802 1 49 43 GLU . 5802 1 50 44 GLU . 5802 1 51 45 VAL . 5802 1 52 46 LEU . 5802 1 53 47 LEU . 5802 1 54 48 GLU . 5802 1 55 49 GLN . 5802 1 56 50 ALA . 5802 1 57 51 GLY . 5802 1 58 52 ALA . 5802 1 59 53 ASP . 5802 1 60 54 ALA . 5802 1 61 55 THR . 5802 1 62 56 GLU . 5802 1 63 57 SER . 5802 1 64 58 PHE . 5802 1 65 59 GLU . 5802 1 66 60 ASP . 5802 1 67 61 VAL . 5802 1 68 62 GLY . 5802 1 69 63 HIS . 5802 1 70 64 SER . 5802 1 71 65 PRO . 5802 1 72 66 ASP . 5802 1 73 67 ALA . 5802 1 74 68 ARG . 5802 1 75 69 GLU . 5802 1 76 70 MET . 5802 1 77 71 LEU . 5802 1 78 72 LYS . 5802 1 79 73 GLN . 5802 1 80 74 TYR . 5802 1 81 75 TYR . 5802 1 82 76 ILE . 5802 1 83 77 GLY . 5802 1 84 78 ASP . 5802 1 85 79 VAL . 5802 1 86 80 HIS . 5802 1 87 81 PRO . 5802 1 88 82 ASN . 5802 1 89 83 ASP . 5802 1 90 84 LEU . 5802 1 91 85 LYS . 5802 1 92 86 PRO . 5802 1 93 87 LYS . 5802 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 . MET 1 1 5802 1 . ASP 2 2 5802 1 . GLY 3 3 5802 1 . GLN 4 4 5802 1 . GLY 5 5 5802 1 . SER 6 6 5802 1 . ASP 7 7 5802 1 . PRO 8 8 5802 1 . ALA 9 9 5802 1 . VAL 10 10 5802 1 . THR 11 11 5802 1 . TYR 12 12 5802 1 . TYR 13 13 5802 1 . ARG 14 14 5802 1 . LEU 15 15 5802 1 . GLU 16 16 5802 1 . GLU 17 17 5802 1 . VAL 18 18 5802 1 . ALA 19 19 5802 1 . LYS 20 20 5802 1 . ARG 21 21 5802 1 . ASN 22 22 5802 1 . THR 23 23 5802 1 . ALA 24 24 5802 1 . GLU 25 25 5802 1 . GLU 26 26 5802 1 . THR 27 27 5802 1 . TRP 28 28 5802 1 . MET 29 29 5802 1 . VAL 30 30 5802 1 . ILE 31 31 5802 1 . HIS 32 32 5802 1 . GLY 33 33 5802 1 . ARG 34 34 5802 1 . VAL 35 35 5802 1 . TYR 36 36 5802 1 . ASP 37 37 5802 1 . ILE 38 38 5802 1 . THR 39 39 5802 1 . ARG 40 40 5802 1 . PHE 41 41 5802 1 . LEU 42 42 5802 1 . SER 43 43 5802 1 . GLU 44 44 5802 1 . HIS 45 45 5802 1 . PRO 46 46 5802 1 . GLY 47 47 5802 1 . GLY 48 48 5802 1 . GLU 49 49 5802 1 . GLU 50 50 5802 1 . VAL 51 51 5802 1 . LEU 52 52 5802 1 . LEU 53 53 5802 1 . GLU 54 54 5802 1 . GLN 55 55 5802 1 . ALA 56 56 5802 1 . GLY 57 57 5802 1 . ALA 58 58 5802 1 . ASP 59 59 5802 1 . ALA 60 60 5802 1 . THR 61 61 5802 1 . GLU 62 62 5802 1 . SER 63 63 5802 1 . PHE 64 64 5802 1 . GLU 65 65 5802 1 . ASP 66 66 5802 1 . VAL 67 67 5802 1 . GLY 68 68 5802 1 . HIS 69 69 5802 1 . SER 70 70 5802 1 . PRO 71 71 5802 1 . ASP 72 72 5802 1 . ALA 73 73 5802 1 . ARG 74 74 5802 1 . GLU 75 75 5802 1 . MET 76 76 5802 1 . LEU 77 77 5802 1 . LYS 78 78 5802 1 . GLN 79 79 5802 1 . TYR 80 80 5802 1 . TYR 81 81 5802 1 . ILE 82 82 5802 1 . GLY 83 83 5802 1 . ASP 84 84 5802 1 . VAL 85 85 5802 1 . HIS 86 86 5802 1 . PRO 87 87 5802 1 . ASN 88 88 5802 1 . ASP 89 89 5802 1 . LEU 90 90 5802 1 . LYS 91 91 5802 1 . PRO 92 92 5802 1 . LYS 93 93 5802 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 5802 _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 . 5802 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 5802 _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 $OM_b5 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . liver . . . . . mitochondria . . 'outer membrane' . pET11a . . . . . . 5802 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 5802 _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 $OM_b5 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5802 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 5802 _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 5802 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 5802 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 5802 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 5802 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 5802 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 5802 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 5802 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 5802 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 5802 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 . 5802 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 5802 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 5802 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 5802 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 5802 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 5802 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 5802 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 5802 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 5802 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 5802 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 5802 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 5802 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 5802 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 5802 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 5802 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 5802 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 5802 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 5802 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 5802 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 5802 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 5802 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 5802 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 5802 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 5802 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 5802 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 5802 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 5802 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 5802 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 5802 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 5802 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 5802 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 5802 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 5802 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 5802 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 5802 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 5802 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 5802 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 5802 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 5802 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 5802 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 5802 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 5802 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 5802 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 5802 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 5802 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 5802 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 5802 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 5802 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 5802 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 5802 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 5802 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 5802 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 5802 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 5802 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 5802 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 5802 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 5802 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 5802 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 5802 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 5802 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 5802 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 5802 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 5802 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 5802 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 5802 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 5802 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 5802 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 5802 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 5802 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 5802 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 5802 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 5802 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 5802 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 5802 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 5802 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 . 5802 HEM 2 . DOUB CHA C4D yes N 2 . 5802 HEM 3 . SING CHA HHA no N 3 . 5802 HEM 4 . SING CHB C4A yes N 4 . 5802 HEM 5 . DOUB CHB C1B yes N 5 . 5802 HEM 6 . SING CHB HHB no N 6 . 5802 HEM 7 . SING CHC C4B yes N 7 . 5802 HEM 8 . DOUB CHC C1C yes N 8 . 5802 HEM 9 . SING CHC HHC no N 9 . 5802 HEM 10 . DOUB CHD C4C yes N 10 . 5802 HEM 11 . SING CHD C1D yes N 11 . 5802 HEM 12 . SING CHD HHD no N 12 . 5802 HEM 13 . DOUB C1A C2A yes N 13 . 5802 HEM 14 . SING C1A NA yes N 14 . 5802 HEM 15 . SING C2A C3A yes N 15 . 5802 HEM 16 . SING C2A CAA no N 16 . 5802 HEM 17 . DOUB C3A C4A yes N 17 . 5802 HEM 18 . SING C3A CMA no N 18 . 5802 HEM 19 . SING C4A NA yes N 19 . 5802 HEM 20 . SING CMA HMA no N 20 . 5802 HEM 21 . SING CMA HMAA no N 21 . 5802 HEM 22 . SING CMA HMAB no N 22 . 5802 HEM 23 . SING CAA CBA no N 23 . 5802 HEM 24 . SING CAA HAA no N 24 . 5802 HEM 25 . SING CAA HAAA no N 25 . 5802 HEM 26 . SING CBA CGA no N 26 . 5802 HEM 27 . SING CBA HBA no N 27 . 5802 HEM 28 . SING CBA HBAA no N 28 . 5802 HEM 29 . DOUB CGA O1A no N 29 . 5802 HEM 30 . SING CGA O2A no N 30 . 5802 HEM 31 . SING C1B C2B no N 31 . 5802 HEM 32 . SING C1B NB yes N 32 . 5802 HEM 33 . DOUB C2B C3B yes N 33 . 5802 HEM 34 . SING C2B CMB yes N 34 . 5802 HEM 35 . SING C3B C4B no N 35 . 5802 HEM 36 . SING C3B CAB yes N 36 . 5802 HEM 37 . DOUB C4B NB no N 37 . 5802 HEM 38 . SING CMB HMB yes N 38 . 5802 HEM 39 . SING CMB HMBA no N 39 . 5802 HEM 40 . SING CMB HMBB no N 40 . 5802 HEM 41 . DOUB CAB CBB no N 41 . 5802 HEM 42 . SING CAB HAB no N 42 . 5802 HEM 43 . SING CBB HBB no N 43 . 5802 HEM 44 . SING CBB HBBA no N 44 . 5802 HEM 45 . SING C1C C2C no N 45 . 5802 HEM 46 . SING C1C NC yes N 46 . 5802 HEM 47 . DOUB C2C C3C yes N 47 . 5802 HEM 48 . SING C2C CMC yes N 48 . 5802 HEM 49 . SING C3C C4C no N 49 . 5802 HEM 50 . SING C3C CAC yes N 50 . 5802 HEM 51 . SING C4C NC no N 51 . 5802 HEM 52 . SING CMC HMC yes N 52 . 5802 HEM 53 . SING CMC HMCA no N 53 . 5802 HEM 54 . SING CMC HMCB no N 54 . 5802 HEM 55 . DOUB CAC CBC no N 55 . 5802 HEM 56 . SING CAC HAC no N 56 . 5802 HEM 57 . SING CBC HBC no N 57 . 5802 HEM 58 . SING CBC HBCA no N 58 . 5802 HEM 59 . SING C1D C2D no N 59 . 5802 HEM 60 . DOUB C1D ND yes N 60 . 5802 HEM 61 . DOUB C2D C3D yes N 61 . 5802 HEM 62 . SING C2D CMD yes N 62 . 5802 HEM 63 . SING C3D C4D no N 63 . 5802 HEM 64 . SING C3D CAD yes N 64 . 5802 HEM 65 . SING C4D ND no N 65 . 5802 HEM 66 . SING CMD HMD yes N 66 . 5802 HEM 67 . SING CMD HMDA no N 67 . 5802 HEM 68 . SING CMD HMDB no N 68 . 5802 HEM 69 . SING CAD CBD no N 69 . 5802 HEM 70 . SING CAD HAD no N 70 . 5802 HEM 71 . SING CAD HADA no N 71 . 5802 HEM 72 . SING CBD CGD no N 72 . 5802 HEM 73 . SING CBD HBD no N 73 . 5802 HEM 74 . SING CBD HBDA no N 74 . 5802 HEM 75 . DOUB CGD O1D no N 75 . 5802 HEM 76 . SING CGD O2D no N 76 . 5802 HEM 77 . SING O2A H2A no N 77 . 5802 HEM 78 . SING O2D H2D no N 78 . 5802 HEM 79 . SING FE NA no N 79 . 5802 HEM 80 . SING FE NB no N 80 . 5802 HEM 81 . SING FE NC no N 81 . 5802 HEM 82 . SING FE ND no N 82 . 5802 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5802 _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 'membrane of mitochondria cytochrome b5' '[U-99% 15N; U-99% 13C]' . . 1 $OM_b5 . . 1.0 . . mM . . . . 5802 1 2 'PROTOPORPHYRIN IX CONTAINING FE' . . . 2 $HEM . . 1.0 . . mM . . . . 5802 1 3 Na2HPO4 . . . . . . . 0.0268 . . M . . . . 5802 1 4 NaH2PO4 . . . . . . . 0.0226 . . M . . . . 5802 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 5802 _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 pH 5802 1 temperature 303 0.5 K 5802 1 'ionic strength' 0.1 0.02 M 5802 1 pressure 760 1 mmHg 5802 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRpipe _Software.Sf_category software _Software.Sf_framecode NMRpipe _Software.Entry_ID 5802 _Software.ID 1 _Software.Name NMRpipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5802 1 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 5802 _Software.ID 2 _Software.Name Sparky _Software.Version 3.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5802 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5802 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5802 _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_spectrometer Varian Inova . 600 . . . 5802 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 5802 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D-1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5802 1 2 '3D-1H-15N NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5802 1 3 '3D-1H-15N HMQC-NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5802 1 4 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5802 1 5 CBCACONH . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5802 1 6 3D-HNHA . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5802 1 7 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5802 1 8 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5802 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 5802 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D-1H-15N HSQC' _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 $NMR_spectrometer _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 5802 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D-1H-15N NOESY-HSQC' _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 $NMR_spectrometer _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 5802 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D-1H-15N HMQC-NOESY-HSQC' _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 $NMR_spectrometer _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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5802 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCA _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 $NMR_spectrometer _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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5802 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name CBCACONH _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 $NMR_spectrometer _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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5802 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 3D-HNHA _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 $NMR_spectrometer _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_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5802 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCO _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 $NMR_spectrometer _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_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5802 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HNCACB _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 $NMR_spectrometer _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 5802 _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 external indirect 1.0 external cylindrical parallel 1 $entry_citation . . 1 $entry_citation 5802 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5802 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5802 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5802 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . 5802 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 MET H H 1 9.45 0.02 . 1 . . . . . . . . 5802 1 2 . 1 1 1 1 MET CA C 13 61.52 0.05 . 1 . . . . . . . . 5802 1 3 . 1 1 1 1 MET N N 15 127.4 0.1 . 1 . . . . . . . . 5802 1 4 . 1 1 3 3 GLY C C 13 178.95 0.05 . 1 . . . . . . . . 5802 1 5 . 1 1 4 4 GLN HA H 1 4.29 0.02 . 1 . . . . . . . . 5802 1 6 . 1 1 4 4 GLN C C 13 176.64 0.05 . 1 . . . . . . . . 5802 1 7 . 1 1 5 5 GLY H H 1 8.47 0.02 . 1 . . . . . . . . 5802 1 8 . 1 1 5 5 GLY C C 13 174.07 0.05 . 1 . . . . . . . . 5802 1 9 . 1 1 5 5 GLY CA C 13 45.01 0.05 . 1 . . . . . . . . 5802 1 10 . 1 1 5 5 GLY N N 15 110.3 0.1 . 1 . . . . . . . . 5802 1 11 . 1 1 6 6 SER H H 1 8.12 0.02 . 1 . . . . . . . . 5802 1 12 . 1 1 6 6 SER C C 13 172.91 0.05 . 1 . . . . . . . . 5802 1 13 . 1 1 6 6 SER CA C 13 58.19 0.05 . 1 . . . . . . . . 5802 1 14 . 1 1 6 6 SER CB C 13 64.06 0.05 . 1 . . . . . . . . 5802 1 15 . 1 1 6 6 SER N N 15 115.3 0.1 . 1 . . . . . . . . 5802 1 16 . 1 1 7 7 ASP H H 1 8.07 0.02 . 1 . . . . . . . . 5802 1 17 . 1 1 7 7 ASP HA H 1 4.75 0.02 . 1 . . . . . . . . 5802 1 18 . 1 1 7 7 ASP CA C 13 52.05 0.05 . 1 . . . . . . . . 5802 1 19 . 1 1 7 7 ASP CB C 13 42.73 0.05 . 1 . . . . . . . . 5802 1 20 . 1 1 7 7 ASP N N 15 121.9 0.1 . 1 . . . . . . . . 5802 1 21 . 1 1 8 8 PRO C C 13 176.59 0.05 . 1 . . . . . . . . 5802 1 22 . 1 1 8 8 PRO CA C 13 63.40 0.05 . 1 . . . . . . . . 5802 1 23 . 1 1 8 8 PRO CB C 13 32.14 0.05 . 1 . . . . . . . . 5802 1 24 . 1 1 9 9 ALA H H 1 8.34 0.02 . 1 . . . . . . . . 5802 1 25 . 1 1 9 9 ALA HA H 1 4.88 0.02 . 1 . . . . . . . . 5802 1 26 . 1 1 9 9 ALA C C 13 177.24 0.05 . 1 . . . . . . . . 5802 1 27 . 1 1 9 9 ALA CA C 13 52.56 0.05 . 1 . . . . . . . . 5802 1 28 . 1 1 9 9 ALA CB C 13 19.17 0.05 . 1 . . . . . . . . 5802 1 29 . 1 1 9 9 ALA N N 15 123.6 0.1 . 1 . . . . . . . . 5802 1 30 . 1 1 10 10 VAL H H 1 7.68 0.02 . 1 . . . . . . . . 5802 1 31 . 1 1 10 10 VAL HA H 1 3.96 0.02 . 1 . . . . . . . . 5802 1 32 . 1 1 10 10 VAL C C 13 174.92 0.05 . 1 . . . . . . . . 5802 1 33 . 1 1 10 10 VAL CA C 13 61.62 0.05 . 1 . . . . . . . . 5802 1 34 . 1 1 10 10 VAL CB C 13 33.77 0.05 . 1 . . . . . . . . 5802 1 35 . 1 1 10 10 VAL N N 15 120.5 0.1 . 1 . . . . . . . . 5802 1 36 . 1 1 11 11 THR H H 1 8.22 0.02 . 1 . . . . . . . . 5802 1 37 . 1 1 11 11 THR HA H 1 5.54 0.02 . 1 . . . . . . . . 5802 1 38 . 1 1 11 11 THR C C 13 172.19 0.05 . 1 . . . . . . . . 5802 1 39 . 1 1 11 11 THR CA C 13 62.46 0.05 . 1 . . . . . . . . 5802 1 40 . 1 1 11 11 THR CB C 13 69.76 0.05 . 1 . . . . . . . . 5802 1 41 . 1 1 11 11 THR N N 15 123.2 0.1 . 1 . . . . . . . . 5802 1 42 . 1 1 12 12 TYR H H 1 8.21 0.02 . 1 . . . . . . . . 5802 1 43 . 1 1 12 12 TYR HA H 1 5.54 0.02 . 1 . . . . . . . . 5802 1 44 . 1 1 12 12 TYR C C 13 176.08 0.05 . 1 . . . . . . . . 5802 1 45 . 1 1 12 12 TYR CA C 13 55.79 0.05 . 1 . . . . . . . . 5802 1 46 . 1 1 12 12 TYR CB C 13 41.70 0.05 . 1 . . . . . . . . 5802 1 47 . 1 1 12 12 TYR N N 15 123.7 0.1 . 1 . . . . . . . . 5802 1 48 . 1 1 13 13 TYR H H 1 8.58 0.02 . 1 . . . . . . . . 5802 1 49 . 1 1 13 13 TYR HA H 1 4.86 0.02 . 1 . . . . . . . . 5802 1 50 . 1 1 13 13 TYR C C 13 176.12 0.05 . 1 . . . . . . . . 5802 1 51 . 1 1 13 13 TYR CA C 13 57.48 0.05 . 1 . . . . . . . . 5802 1 52 . 1 1 13 13 TYR CB C 13 42.54 0.05 . 1 . . . . . . . . 5802 1 53 . 1 1 13 13 TYR N N 15 117.4 0.1 . 1 . . . . . . . . 5802 1 54 . 1 1 14 14 ARG H H 1 9.41 0.02 . 1 . . . . . . . . 5802 1 55 . 1 1 14 14 ARG HA H 1 4.75 0.02 . 1 . . . . . . . . 5802 1 56 . 1 1 14 14 ARG C C 13 179.26 0.05 . 1 . . . . . . . . 5802 1 57 . 1 1 14 14 ARG CA C 13 54.3 0.05 . 1 . . . . . . . . 5802 1 58 . 1 1 14 14 ARG CB C 13 30.01 0.05 . 1 . . . . . . . . 5802 1 59 . 1 1 14 14 ARG N N 15 121.5 0.1 . 1 . . . . . . . . 5802 1 60 . 1 1 15 15 LEU H H 1 9.68 0.02 . 1 . . . . . . . . 5802 1 61 . 1 1 15 15 LEU HA H 1 3.91 0.02 . 1 . . . . . . . . 5802 1 62 . 1 1 15 15 LEU C C 13 180.21 0.05 . 1 . . . . . . . . 5802 1 63 . 1 1 15 15 LEU CA C 13 58.58 0.05 . 1 . . . . . . . . 5802 1 64 . 1 1 15 15 LEU CB C 13 40.63 0.05 . 1 . . . . . . . . 5802 1 65 . 1 1 15 15 LEU N N 15 125.7 0.1 . 1 . . . . . . . . 5802 1 66 . 1 1 16 16 GLU H H 1 8.96 0.02 . 1 . . . . . . . . 5802 1 67 . 1 1 16 16 GLU HA H 1 4.04 0.02 . 1 . . . . . . . . 5802 1 68 . 1 1 16 16 GLU C C 13 178.14 0.05 . 1 . . . . . . . . 5802 1 69 . 1 1 16 16 GLU CA C 13 59.05 0.05 . 1 . . . . . . . . 5802 1 70 . 1 1 16 16 GLU CB C 13 29.47 0.05 . 1 . . . . . . . . 5802 1 71 . 1 1 16 16 GLU N N 15 117.4 0.1 . 1 . . . . . . . . 5802 1 72 . 1 1 17 17 GLU H H 1 7.22 0.02 . 1 . . . . . . . . 5802 1 73 . 1 1 17 17 GLU HA H 1 4.01 0.02 . 1 . . . . . . . . 5802 1 74 . 1 1 17 17 GLU C C 13 179.37 0.05 . 1 . . . . . . . . 5802 1 75 . 1 1 17 17 GLU CA C 13 58.46 0.05 . 1 . . . . . . . . 5802 1 76 . 1 1 17 17 GLU CB C 13 30.03 0.05 . 1 . . . . . . . . 5802 1 77 . 1 1 17 17 GLU N N 15 116.7 0.1 . 1 . . . . . . . . 5802 1 78 . 1 1 18 18 VAL H H 1 7.66 0.02 . 1 . . . . . . . . 5802 1 79 . 1 1 18 18 VAL HA H 1 3.66 0.02 . 1 . . . . . . . . 5802 1 80 . 1 1 18 18 VAL C C 13 177.21 0.05 . 1 . . . . . . . . 5802 1 81 . 1 1 18 18 VAL CA C 13 65.64 0.05 . 1 . . . . . . . . 5802 1 82 . 1 1 18 18 VAL CB C 13 31.61 0.05 . 1 . . . . . . . . 5802 1 83 . 1 1 18 18 VAL N N 15 121.6 0.1 . 1 . . . . . . . . 5802 1 84 . 1 1 19 19 ALA H H 1 7.71 0.02 . 1 . . . . . . . . 5802 1 85 . 1 1 19 19 ALA HA H 1 4.49 0.02 . 1 . . . . . . . . 5802 1 86 . 1 1 19 19 ALA C C 13 178.46 0.05 . 1 . . . . . . . . 5802 1 87 . 1 1 19 19 ALA CA C 13 53.79 0.05 . 1 . . . . . . . . 5802 1 88 . 1 1 19 19 ALA CB C 13 18.51 0.05 . 1 . . . . . . . . 5802 1 89 . 1 1 19 19 ALA N N 15 116.9 0.1 . 1 . . . . . . . . 5802 1 90 . 1 1 20 20 LYS H H 1 6.56 0.02 . 1 . . . . . . . . 5802 1 91 . 1 1 20 20 LYS HA H 1 4.02 0.02 . 1 . . . . . . . . 5802 1 92 . 1 1 20 20 LYS C C 13 176.79 0.05 . 1 . . . . . . . . 5802 1 93 . 1 1 20 20 LYS CA C 13 56.71 0.05 . 1 . . . . . . . . 5802 1 94 . 1 1 20 20 LYS CB C 13 32.50 0.05 . 1 . . . . . . . . 5802 1 95 . 1 1 20 20 LYS N N 15 112.2 0.1 . 1 . . . . . . . . 5802 1 96 . 1 1 21 21 ARG H H 1 7.55 0.02 . 1 . . . . . . . . 5802 1 97 . 1 1 21 21 ARG HA H 1 4.31 0.02 . 1 . . . . . . . . 5802 1 98 . 1 1 21 21 ARG C C 13 175.13 0.05 . 1 . . . . . . . . 5802 1 99 . 1 1 21 21 ARG CA C 13 56.92 0.05 . 1 . . . . . . . . 5802 1 100 . 1 1 21 21 ARG CB C 13 28.08 0.05 . 1 . . . . . . . . 5802 1 101 . 1 1 21 21 ARG N N 15 125.2 0.1 . 1 . . . . . . . . 5802 1 102 . 1 1 22 22 ASN H H 1 7.47 0.02 . 1 . . . . . . . . 5802 1 103 . 1 1 22 22 ASN HA H 1 4.57 0.02 . 1 . . . . . . . . 5802 1 104 . 1 1 22 22 ASN C C 13 174.83 0.05 . 1 . . . . . . . . 5802 1 105 . 1 1 22 22 ASN CA C 13 51.91 0.05 . 1 . . . . . . . . 5802 1 106 . 1 1 22 22 ASN CB C 13 38.37 0.05 . 1 . . . . . . . . 5802 1 107 . 1 1 22 22 ASN N N 15 115.3 0.1 . 1 . . . . . . . . 5802 1 108 . 1 1 23 23 THR H H 1 7.63 0.02 . 1 . . . . . . . . 5802 1 109 . 1 1 23 23 THR HA H 1 4.76 0.02 . 1 . . . . . . . . 5802 1 110 . 1 1 23 23 THR C C 13 175.11 0.05 . 1 . . . . . . . . 5802 1 111 . 1 1 23 23 THR CA C 13 59.60 0.05 . 1 . . . . . . . . 5802 1 112 . 1 1 23 23 THR CB C 13 73.24 0.05 . 1 . . . . . . . . 5802 1 113 . 1 1 23 23 THR N N 15 108.9 0.1 . 1 . . . . . . . . 5802 1 114 . 1 1 24 24 ALA H H 1 8.96 0.02 . 1 . . . . . . . . 5802 1 115 . 1 1 24 24 ALA HA H 1 4.07 0.02 . 1 . . . . . . . . 5802 1 116 . 1 1 24 24 ALA C C 13 176.55 0.05 . 1 . . . . . . . . 5802 1 117 . 1 1 24 24 ALA CA C 13 53.84 0.05 . 1 . . . . . . . . 5802 1 118 . 1 1 24 24 ALA CB C 13 18.55 0.05 . 1 . . . . . . . . 5802 1 119 . 1 1 24 24 ALA N N 15 121.7 0.1 . 1 . . . . . . . . 5802 1 120 . 1 1 25 25 GLU H H 1 7.63 0.02 . 1 . . . . . . . . 5802 1 121 . 1 1 25 25 GLU HA H 1 4.03 0.02 . 1 . . . . . . . . 5802 1 122 . 1 1 25 25 GLU C C 13 177.21 0.05 . 1 . . . . . . . . 5802 1 123 . 1 1 25 25 GLU CA C 13 58.46 0.05 . 1 . . . . . . . . 5802 1 124 . 1 1 25 25 GLU CB C 13 30.40 0.05 . 1 . . . . . . . . 5802 1 125 . 1 1 25 25 GLU N N 15 114.3 0.1 . 1 . . . . . . . . 5802 1 126 . 1 1 26 26 GLU H H 1 6.77 0.02 . 1 . . . . . . . . 5802 1 127 . 1 1 26 26 GLU HA H 1 4.42 0.02 . 1 . . . . . . . . 5802 1 128 . 1 1 26 26 GLU C C 13 173.75 0.05 . 1 . . . . . . . . 5802 1 129 . 1 1 26 26 GLU CA C 13 57.42 0.05 . 1 . . . . . . . . 5802 1 130 . 1 1 26 26 GLU CB C 13 30.18 0.05 . 1 . . . . . . . . 5802 1 131 . 1 1 26 26 GLU N N 15 117.7 0.1 . 1 . . . . . . . . 5802 1 132 . 1 1 27 27 THR H H 1 9.35 0.02 . 1 . . . . . . . . 5802 1 133 . 1 1 27 27 THR HA H 1 4.22 0.02 . 1 . . . . . . . . 5802 1 134 . 1 1 27 27 THR C C 13 173.04 0.05 . 1 . . . . . . . . 5802 1 135 . 1 1 27 27 THR CA C 13 62.54 0.05 . 1 . . . . . . . . 5802 1 136 . 1 1 27 27 THR CB C 13 69.65 0.05 . 1 . . . . . . . . 5802 1 137 . 1 1 27 27 THR N N 15 126.4 0.1 . 1 . . . . . . . . 5802 1 138 . 1 1 28 28 TRP H H 1 8.66 0.02 . 1 . . . . . . . . 5802 1 139 . 1 1 28 28 TRP HA H 1 6.30 0.02 . 1 . . . . . . . . 5802 1 140 . 1 1 28 28 TRP C C 13 175.98 0.05 . 1 . . . . . . . . 5802 1 141 . 1 1 28 28 TRP CA C 13 52.64 0.05 . 1 . . . . . . . . 5802 1 142 . 1 1 28 28 TRP CB C 13 33.92 0.05 . 1 . . . . . . . . 5802 1 143 . 1 1 28 28 TRP N N 15 125.7 0.1 . 1 . . . . . . . . 5802 1 144 . 1 1 29 29 MET H H 1 8.56 0.02 . 1 . . . . . . . . 5802 1 145 . 1 1 29 29 MET HA H 1 4.22 0.02 . 1 . . . . . . . . 5802 1 146 . 1 1 29 29 MET C C 13 173.28 0.05 . 1 . . . . . . . . 5802 1 147 . 1 1 29 29 MET CA C 13 55.68 0.05 . 1 . . . . . . . . 5802 1 148 . 1 1 29 29 MET CB C 13 37.09 0.05 . 1 . . . . . . . . 5802 1 149 . 1 1 29 29 MET N N 15 116.4 0.1 . 1 . . . . . . . . 5802 1 150 . 1 1 30 30 VAL H H 1 8.09 0.02 . 1 . . . . . . . . 5802 1 151 . 1 1 30 30 VAL HA H 1 5.07 0.02 . 1 . . . . . . . . 5802 1 152 . 1 1 30 30 VAL C C 13 174.85 0.05 . 1 . . . . . . . . 5802 1 153 . 1 1 30 30 VAL CA C 13 60.23 0.05 . 1 . . . . . . . . 5802 1 154 . 1 1 30 30 VAL CB C 13 33.39 0.05 . 1 . . . . . . . . 5802 1 155 . 1 1 30 30 VAL N N 15 123.7 0.1 . 1 . . . . . . . . 5802 1 156 . 1 1 31 31 ILE H H 1 8.44 0.02 . 1 . . . . . . . . 5802 1 157 . 1 1 31 31 ILE HA H 1 4.04 0.02 . 1 . . . . . . . . 5802 1 158 . 1 1 31 31 ILE C C 13 177.10 0.05 . 1 . . . . . . . . 5802 1 159 . 1 1 31 31 ILE CA C 13 59.57 0.05 . 1 . . . . . . . . 5802 1 160 . 1 1 31 31 ILE CB C 13 40.52 0.05 . 1 . . . . . . . . 5802 1 161 . 1 1 31 31 ILE N N 15 123.8 0.1 . 1 . . . . . . . . 5802 1 162 . 1 1 32 32 HIS H H 1 9.77 0.02 . 1 . . . . . . . . 5802 1 163 . 1 1 32 32 HIS HA H 1 4.23 0.02 . 1 . . . . . . . . 5802 1 164 . 1 1 32 32 HIS C C 13 176.04 0.05 . 1 . . . . . . . . 5802 1 165 . 1 1 32 32 HIS CA C 13 57.94 0.05 . 1 . . . . . . . . 5802 1 166 . 1 1 32 32 HIS CB C 13 29.08 0.05 . 1 . . . . . . . . 5802 1 167 . 1 1 32 32 HIS N N 15 128.8 0.1 . 1 . . . . . . . . 5802 1 168 . 1 1 33 33 GLY H H 1 8.51 0.02 . 1 . . . . . . . . 5802 1 169 . 1 1 33 33 GLY HA2 H 1 4.08 0.02 . 1 . . . . . . . . 5802 1 170 . 1 1 33 33 GLY HA3 H 1 3.44 0.02 . 1 . . . . . . . . 5802 1 171 . 1 1 33 33 GLY C C 13 173.19 0.05 . 1 . . . . . . . . 5802 1 172 . 1 1 33 33 GLY CA C 13 46.33 0.05 . 1 . . . . . . . . 5802 1 173 . 1 1 33 33 GLY N N 15 102.5 0.1 . 1 . . . . . . . . 5802 1 174 . 1 1 34 34 ARG H H 1 7.74 0.02 . 1 . . . . . . . . 5802 1 175 . 1 1 34 34 ARG HA H 1 4.93 0.02 . 1 . . . . . . . . 5802 1 176 . 1 1 34 34 ARG C C 13 171.78 0.05 . 1 . . . . . . . . 5802 1 177 . 1 1 34 34 ARG CA C 13 55.24 0.05 . 1 . . . . . . . . 5802 1 178 . 1 1 34 34 ARG CB C 13 33.76 0.05 . 1 . . . . . . . . 5802 1 179 . 1 1 34 34 ARG N N 15 121.1 0.1 . 1 . . . . . . . . 5802 1 180 . 1 1 35 35 VAL H H 1 9.05 0.02 . 1 . . . . . . . . 5802 1 181 . 1 1 35 35 VAL HA H 1 3.89 0.02 . 1 . . . . . . . . 5802 1 182 . 1 1 35 35 VAL C C 13 173.09 0.05 . 1 . . . . . . . . 5802 1 183 . 1 1 35 35 VAL CA C 13 61.72 0.05 . 1 . . . . . . . . 5802 1 184 . 1 1 35 35 VAL CB C 13 32.25 0.05 . 1 . . . . . . . . 5802 1 185 . 1 1 35 35 VAL N N 15 120.7 0.1 . 1 . . . . . . . . 5802 1 186 . 1 1 36 36 TYR H H 1 8.42 0.02 . 1 . . . . . . . . 5802 1 187 . 1 1 36 36 TYR HA H 1 4.56 0.02 . 1 . . . . . . . . 5802 1 188 . 1 1 36 36 TYR C C 13 174.45 0.05 . 1 . . . . . . . . 5802 1 189 . 1 1 36 36 TYR CA C 13 56.61 0.05 . 1 . . . . . . . . 5802 1 190 . 1 1 36 36 TYR CB C 13 41.03 0.05 . 1 . . . . . . . . 5802 1 191 . 1 1 36 36 TYR N N 15 124.4 0.1 . 1 . . . . . . . . 5802 1 192 . 1 1 37 37 ASP H H 1 8.39 0.02 . 1 . . . . . . . . 5802 1 193 . 1 1 37 37 ASP HA H 1 5.15 0.02 . 1 . . . . . . . . 5802 1 194 . 1 1 37 37 ASP C C 13 178.17 0.05 . 1 . . . . . . . . 5802 1 195 . 1 1 37 37 ASP CA C 13 53.06 0.05 . 1 . . . . . . . . 5802 1 196 . 1 1 37 37 ASP CB C 13 40.99 0.05 . 1 . . . . . . . . 5802 1 197 . 1 1 37 37 ASP N N 15 120.3 0.1 . 1 . . . . . . . . 5802 1 198 . 1 1 38 38 ILE H H 1 8.22 0.02 . 1 . . . . . . . . 5802 1 199 . 1 1 38 38 ILE HA H 1 4.28 0.02 . 1 . . . . . . . . 5802 1 200 . 1 1 38 38 ILE C C 13 176.13 0.05 . 1 . . . . . . . . 5802 1 201 . 1 1 38 38 ILE CA C 13 60.06 0.05 . 1 . . . . . . . . 5802 1 202 . 1 1 38 38 ILE CB C 13 38.64 0.05 . 1 . . . . . . . . 5802 1 203 . 1 1 38 38 ILE N N 15 115.1 0.1 . 1 . . . . . . . . 5802 1 204 . 1 1 39 39 THR H H 1 8.74 0.02 . 1 . . . . . . . . 5802 1 205 . 1 1 39 39 THR HA H 1 3.89 0.02 . 1 . . . . . . . . 5802 1 206 . 1 1 39 39 THR C C 13 177.13 0.05 . 1 . . . . . . . . 5802 1 207 . 1 1 39 39 THR CA C 13 68.32 0.05 . 1 . . . . . . . . 5802 1 208 . 1 1 39 39 THR CB C 13 69.85 0.05 . 1 . . . . . . . . 5802 1 209 . 1 1 39 39 THR N N 15 122.6 0.1 . 1 . . . . . . . . 5802 1 210 . 1 1 40 40 ARG H H 1 9.10 0.02 . 1 . . . . . . . . 5802 1 211 . 1 1 40 40 ARG HA H 1 4.53 0.02 . 1 . . . . . . . . 5802 1 212 . 1 1 40 40 ARG C C 13 176.40 0.05 . 1 . . . . . . . . 5802 1 213 . 1 1 40 40 ARG CA C 13 57.62 0.05 . 1 . . . . . . . . 5802 1 214 . 1 1 40 40 ARG CB C 13 30.07 0.05 . 1 . . . . . . . . 5802 1 215 . 1 1 40 40 ARG N N 15 116.5 0.1 . 1 . . . . . . . . 5802 1 216 . 1 1 41 41 PHE H H 1 8.14 0.02 . 1 . . . . . . . . 5802 1 217 . 1 1 41 41 PHE HA H 1 4.95 0.02 . 1 . . . . . . . . 5802 1 218 . 1 1 41 41 PHE C C 13 176.40 0.05 . 1 . . . . . . . . 5802 1 219 . 1 1 41 41 PHE CA C 13 57.35 0.05 . 1 . . . . . . . . 5802 1 220 . 1 1 41 41 PHE CB C 13 41.15 0.05 . 1 . . . . . . . . 5802 1 221 . 1 1 41 41 PHE N N 15 119.6 0.1 . 1 . . . . . . . . 5802 1 222 . 1 1 42 42 LEU H H 1 7.59 0.02 . 1 . . . . . . . . 5802 1 223 . 1 1 42 42 LEU HA H 1 4.68 0.02 . 1 . . . . . . . . 5802 1 224 . 1 1 42 42 LEU C C 13 178.70 0.05 . 1 . . . . . . . . 5802 1 225 . 1 1 42 42 LEU CA C 13 60.43 0.05 . 1 . . . . . . . . 5802 1 226 . 1 1 42 42 LEU CB C 13 43.05 0.05 . 1 . . . . . . . . 5802 1 227 . 1 1 42 42 LEU N N 15 118.5 0.1 . 1 . . . . . . . . 5802 1 228 . 1 1 43 43 SER H H 1 8.51 0.02 . 1 . . . . . . . . 5802 1 229 . 1 1 43 43 SER HA H 1 5.00 0.02 . 1 . . . . . . . . 5802 1 230 . 1 1 43 43 SER C C 13 175.32 0.05 . 1 . . . . . . . . 5802 1 231 . 1 1 43 43 SER CA C 13 60.48 0.05 . 1 . . . . . . . . 5802 1 232 . 1 1 43 43 SER CB C 13 63.78 0.05 . 1 . . . . . . . . 5802 1 233 . 1 1 43 43 SER N N 15 108.1 0.1 . 1 . . . . . . . . 5802 1 234 . 1 1 44 44 GLU H H 1 8.23 0.02 . 1 . . . . . . . . 5802 1 235 . 1 1 44 44 GLU HA H 1 4.80 0.02 . 1 . . . . . . . . 5802 1 236 . 1 1 44 44 GLU C C 13 177.94 0.05 . 1 . . . . . . . . 5802 1 237 . 1 1 44 44 GLU CA C 13 55.67 0.05 . 1 . . . . . . . . 5802 1 238 . 1 1 44 44 GLU CB C 13 31.65 0.05 . 1 . . . . . . . . 5802 1 239 . 1 1 44 44 GLU N N 15 120.1 0.1 . 1 . . . . . . . . 5802 1 240 . 1 1 45 45 HIS H H 1 8.61 0.02 . 1 . . . . . . . . 5802 1 241 . 1 1 45 45 HIS HA H 1 6.12 0.02 . 1 . . . . . . . . 5802 1 242 . 1 1 45 45 HIS CA C 13 63.97 0.05 . 1 . . . . . . . . 5802 1 243 . 1 1 45 45 HIS CB C 13 21.19 0.05 . 1 . . . . . . . . 5802 1 244 . 1 1 45 45 HIS N N 15 119.7 0.1 . 1 . . . . . . . . 5802 1 245 . 1 1 47 47 GLY C C 13 176.68 0.05 . 1 . . . . . . . . 5802 1 246 . 1 1 48 48 GLY H H 1 10.85 0.02 . 1 . . . . . . . . 5802 1 247 . 1 1 48 48 GLY HA2 H 1 6.32 0.02 . 1 . . . . . . . . 5802 1 248 . 1 1 48 48 GLY HA3 H 1 6.01 0.02 . 1 . . . . . . . . 5802 1 249 . 1 1 48 48 GLY C C 13 177.35 0.05 . 1 . . . . . . . . 5802 1 250 . 1 1 48 48 GLY CA C 13 46.94 0.05 . 1 . . . . . . . . 5802 1 251 . 1 1 48 48 GLY N N 15 113.0 0.1 . 1 . . . . . . . . 5802 1 252 . 1 1 49 49 GLU H H 1 10.19 0.02 . 1 . . . . . . . . 5802 1 253 . 1 1 49 49 GLU HA H 1 5.82 0.02 . 1 . . . . . . . . 5802 1 254 . 1 1 49 49 GLU C C 13 179.14 0.05 . 1 . . . . . . . . 5802 1 255 . 1 1 49 49 GLU CA C 13 59.70 0.05 . 1 . . . . . . . . 5802 1 256 . 1 1 49 49 GLU CB C 13 31.87 0.05 . 1 . . . . . . . . 5802 1 257 . 1 1 49 49 GLU N N 15 120.6 0.1 . 1 . . . . . . . . 5802 1 258 . 1 1 50 50 GLU H H 1 9.70 0.02 . 1 . . . . . . . . 5802 1 259 . 1 1 50 50 GLU HA H 1 4.24 0.02 . 1 . . . . . . . . 5802 1 260 . 1 1 50 50 GLU C C 13 180.22 0.05 . 1 . . . . . . . . 5802 1 261 . 1 1 50 50 GLU CA C 13 62.06 0.05 . 1 . . . . . . . . 5802 1 262 . 1 1 50 50 GLU CB C 13 29.11 0.05 . 1 . . . . . . . . 5802 1 263 . 1 1 50 50 GLU N N 15 123.6 0.1 . 1 . . . . . . . . 5802 1 264 . 1 1 51 51 VAL H H 1 9.30 0.02 . 1 . . . . . . . . 5802 1 265 . 1 1 51 51 VAL HA H 1 3.91 0.02 . 1 . . . . . . . . 5802 1 266 . 1 1 51 51 VAL C C 13 176.91 0.05 . 1 . . . . . . . . 5802 1 267 . 1 1 51 51 VAL CA C 13 63.85 0.05 . 1 . . . . . . . . 5802 1 268 . 1 1 51 51 VAL CB C 13 31.42 0.05 . 1 . . . . . . . . 5802 1 269 . 1 1 51 51 VAL N N 15 111.0 0.1 . 1 . . . . . . . . 5802 1 270 . 1 1 52 52 LEU H H 1 7.18 0.02 . 1 . . . . . . . . 5802 1 271 . 1 1 52 52 LEU HA H 1 2.66 0.02 . 1 . . . . . . . . 5802 1 272 . 1 1 52 52 LEU C C 13 177.78 0.05 . 1 . . . . . . . . 5802 1 273 . 1 1 52 52 LEU CA C 13 56.00 0.05 . 1 . . . . . . . . 5802 1 274 . 1 1 52 52 LEU CB C 13 41.39 0.05 . 1 . . . . . . . . 5802 1 275 . 1 1 52 52 LEU N N 15 116.6 0.1 . 1 . . . . . . . . 5802 1 276 . 1 1 53 53 LEU H H 1 8.00 0.02 . 1 . . . . . . . . 5802 1 277 . 1 1 53 53 LEU HA H 1 3.72 0.02 . 1 . . . . . . . . 5802 1 278 . 1 1 53 53 LEU C C 13 180.27 0.05 . 1 . . . . . . . . 5802 1 279 . 1 1 53 53 LEU CA C 13 57.51 0.05 . 1 . . . . . . . . 5802 1 280 . 1 1 53 53 LEU CB C 13 41.29 0.05 . 1 . . . . . . . . 5802 1 281 . 1 1 53 53 LEU N N 15 117.7 0.1 . 1 . . . . . . . . 5802 1 282 . 1 1 54 54 GLU H H 1 7.83 0.02 . 1 . . . . . . . . 5802 1 283 . 1 1 54 54 GLU HA H 1 3.90 0.02 . 1 . . . . . . . . 5802 1 284 . 1 1 54 54 GLU C C 13 177.03 0.05 . 1 . . . . . . . . 5802 1 285 . 1 1 54 54 GLU CA C 13 58.69 0.05 . 1 . . . . . . . . 5802 1 286 . 1 1 54 54 GLU CB C 13 30.10 0.05 . 1 . . . . . . . . 5802 1 287 . 1 1 54 54 GLU N N 15 118.0 0.1 . 1 . . . . . . . . 5802 1 288 . 1 1 55 55 GLN H H 1 6.33 0.02 . 1 . . . . . . . . 5802 1 289 . 1 1 55 55 GLN HA H 1 4.06 0.02 . 1 . . . . . . . . 5802 1 290 . 1 1 55 55 GLN C C 13 172.94 0.05 . 1 . . . . . . . . 5802 1 291 . 1 1 55 55 GLN CA C 13 53.67 0.05 . 1 . . . . . . . . 5802 1 292 . 1 1 55 55 GLN CB C 13 28.83 0.05 . 1 . . . . . . . . 5802 1 293 . 1 1 55 55 GLN N N 15 113.3 0.1 . 1 . . . . . . . . 5802 1 294 . 1 1 56 56 ALA H H 1 6.67 0.02 . 1 . . . . . . . . 5802 1 295 . 1 1 56 56 ALA HA H 1 3.64 0.02 . 1 . . . . . . . . 5802 1 296 . 1 1 56 56 ALA C C 13 177.80 0.05 . 1 . . . . . . . . 5802 1 297 . 1 1 56 56 ALA CA C 13 53.17 0.05 . 1 . . . . . . . . 5802 1 298 . 1 1 56 56 ALA CB C 13 19.71 0.05 . 1 . . . . . . . . 5802 1 299 . 1 1 56 56 ALA N N 15 120.8 0.1 . 1 . . . . . . . . 5802 1 300 . 1 1 57 57 GLY H H 1 9.24 0.02 . 1 . . . . . . . . 5802 1 301 . 1 1 57 57 GLY HA2 H 1 3.63 0.02 . 1 . . . . . . . . 5802 1 302 . 1 1 57 57 GLY HA3 H 1 2.58 0.02 . 1 . . . . . . . . 5802 1 303 . 1 1 57 57 GLY C C 13 172.21 0.05 . 1 . . . . . . . . 5802 1 304 . 1 1 57 57 GLY CA C 13 45.59 0.05 . 1 . . . . . . . . 5802 1 305 . 1 1 57 57 GLY N N 15 111.4 0.1 . 1 . . . . . . . . 5802 1 306 . 1 1 58 58 ALA H H 1 7.43 0.02 . 1 . . . . . . . . 5802 1 307 . 1 1 58 58 ALA HA H 1 4.42 0.02 . 1 . . . . . . . . 5802 1 308 . 1 1 58 58 ALA C C 13 174.98 0.05 . 1 . . . . . . . . 5802 1 309 . 1 1 58 58 ALA CA C 13 50.26 0.05 . 1 . . . . . . . . 5802 1 310 . 1 1 58 58 ALA CB C 13 21.85 0.05 . 1 . . . . . . . . 5802 1 311 . 1 1 58 58 ALA N N 15 121.4 0.1 . 1 . . . . . . . . 5802 1 312 . 1 1 59 59 ASP H H 1 7.86 0.02 . 1 . . . . . . . . 5802 1 313 . 1 1 59 59 ASP HA H 1 4.74 0.02 . 1 . . . . . . . . 5802 1 314 . 1 1 59 59 ASP C C 13 175.89 0.05 . 1 . . . . . . . . 5802 1 315 . 1 1 59 59 ASP CA C 13 53.38 0.05 . 1 . . . . . . . . 5802 1 316 . 1 1 59 59 ASP CB C 13 40.00 0.05 . 1 . . . . . . . . 5802 1 317 . 1 1 59 59 ASP N N 15 115.6 0.1 . 1 . . . . . . . . 5802 1 318 . 1 1 60 60 ALA H H 1 8.44 0.02 . 1 . . . . . . . . 5802 1 319 . 1 1 60 60 ALA HA H 1 4.23 0.02 . 1 . . . . . . . . 5802 1 320 . 1 1 60 60 ALA C C 13 176.13 0.05 . 1 . . . . . . . . 5802 1 321 . 1 1 60 60 ALA CA C 13 50.33 0.05 . 1 . . . . . . . . 5802 1 322 . 1 1 60 60 ALA CB C 13 19.59 0.05 . 1 . . . . . . . . 5802 1 323 . 1 1 60 60 ALA N N 15 132.0 0.1 . 1 . . . . . . . . 5802 1 324 . 1 1 61 61 THR H H 1 8.23 0.02 . 1 . . . . . . . . 5802 1 325 . 1 1 61 61 THR HA H 1 3.03 0.02 . 1 . . . . . . . . 5802 1 326 . 1 1 61 61 THR C C 13 175.08 0.05 . 1 . . . . . . . . 5802 1 327 . 1 1 61 61 THR CA C 13 68.89 0.05 . 1 . . . . . . . . 5802 1 328 . 1 1 61 61 THR CB C 13 69.06 0.05 . 1 . . . . . . . . 5802 1 329 . 1 1 61 61 THR N N 15 117.2 0.1 . 1 . . . . . . . . 5802 1 330 . 1 1 62 62 GLU H H 1 8.40 0.02 . 1 . . . . . . . . 5802 1 331 . 1 1 62 62 GLU HA H 1 3.90 0.02 . 1 . . . . . . . . 5802 1 332 . 1 1 62 62 GLU C C 13 178.71 0.05 . 1 . . . . . . . . 5802 1 333 . 1 1 62 62 GLU CA C 13 60.15 0.05 . 1 . . . . . . . . 5802 1 334 . 1 1 62 62 GLU CB C 13 28.96 0.05 . 1 . . . . . . . . 5802 1 335 . 1 1 62 62 GLU N N 15 118.5 0.1 . 1 . . . . . . . . 5802 1 336 . 1 1 63 63 SER H H 1 7.52 0.02 . 1 . . . . . . . . 5802 1 337 . 1 1 63 63 SER HA H 1 3.78 0.02 . 1 . . . . . . . . 5802 1 338 . 1 1 63 63 SER C C 13 175.02 0.05 . 1 . . . . . . . . 5802 1 339 . 1 1 63 63 SER CA C 13 61.51 0.05 . 1 . . . . . . . . 5802 1 340 . 1 1 63 63 SER CB C 13 62.21 0.05 . 1 . . . . . . . . 5802 1 341 . 1 1 63 63 SER N N 15 115.0 0.1 . 1 . . . . . . . . 5802 1 342 . 1 1 64 64 PHE H H 1 7.82 0.02 . 1 . . . . . . . . 5802 1 343 . 1 1 64 64 PHE HA H 1 3.22 0.02 . 1 . . . . . . . . 5802 1 344 . 1 1 64 64 PHE C C 13 180.17 0.05 . 1 . . . . . . . . 5802 1 345 . 1 1 64 64 PHE CA C 13 62.55 0.05 . 1 . . . . . . . . 5802 1 346 . 1 1 64 64 PHE CB C 13 40.02 0.05 . 1 . . . . . . . . 5802 1 347 . 1 1 64 64 PHE N N 15 120.3 0.1 . 1 . . . . . . . . 5802 1 348 . 1 1 65 65 GLU H H 1 8.82 0.02 . 1 . . . . . . . . 5802 1 349 . 1 1 65 65 GLU HA H 1 5.65 0.02 . 1 . . . . . . . . 5802 1 350 . 1 1 65 65 GLU C C 13 180.57 0.05 . 1 . . . . . . . . 5802 1 351 . 1 1 65 65 GLU CA C 13 59.03 0.05 . 1 . . . . . . . . 5802 1 352 . 1 1 65 65 GLU CB C 13 29.77 0.05 . 1 . . . . . . . . 5802 1 353 . 1 1 65 65 GLU N N 15 118.4 0.1 . 1 . . . . . . . . 5802 1 354 . 1 1 66 66 ASP H H 1 9.03 0.02 . 1 . . . . . . . . 5802 1 355 . 1 1 66 66 ASP HA H 1 4.75 0.02 . 1 . . . . . . . . 5802 1 356 . 1 1 66 66 ASP C C 13 178.95 0.05 . 1 . . . . . . . . 5802 1 357 . 1 1 66 66 ASP CA C 13 57.77 0.05 . 1 . . . . . . . . 5802 1 358 . 1 1 66 66 ASP CB C 13 41.30 0.05 . 1 . . . . . . . . 5802 1 359 . 1 1 66 66 ASP N N 15 122.9 0.1 . 1 . . . . . . . . 5802 1 360 . 1 1 67 67 VAL H H 1 8.15 0.02 . 1 . . . . . . . . 5802 1 361 . 1 1 67 67 VAL HA H 1 4.29 0.02 . 1 . . . . . . . . 5802 1 362 . 1 1 67 67 VAL C C 13 177.73 0.05 . 1 . . . . . . . . 5802 1 363 . 1 1 67 67 VAL CA C 13 65.19 0.05 . 1 . . . . . . . . 5802 1 364 . 1 1 67 67 VAL CB C 13 34.05 0.05 . 1 . . . . . . . . 5802 1 365 . 1 1 67 67 VAL N N 15 115.6 0.1 . 1 . . . . . . . . 5802 1 366 . 1 1 68 68 GLY H H 1 8.97 0.02 . 1 . . . . . . . . 5802 1 367 . 1 1 68 68 GLY HA2 H 1 5.05 0.02 . 1 . . . . . . . . 5802 1 368 . 1 1 68 68 GLY HA3 H 1 4.96 0.02 . 1 . . . . . . . . 5802 1 369 . 1 1 68 68 GLY C C 13 176.92 0.05 . 1 . . . . . . . . 5802 1 370 . 1 1 68 68 GLY CA C 13 47.71 0.05 . 1 . . . . . . . . 5802 1 371 . 1 1 68 68 GLY N N 15 108.4 0.1 . 1 . . . . . . . . 5802 1 372 . 1 1 69 69 HIS H H 1 10.68 0.02 . 1 . . . . . . . . 5802 1 373 . 1 1 69 69 HIS HA H 1 7.19 0.02 . 1 . . . . . . . . 5802 1 374 . 1 1 69 69 HIS C C 13 178.28 0.05 . 1 . . . . . . . . 5802 1 375 . 1 1 69 69 HIS CA C 13 82.22 0.05 . 1 . . . . . . . . 5802 1 376 . 1 1 69 69 HIS CB C 13 17.80 0.05 . 1 . . . . . . . . 5802 1 377 . 1 1 69 69 HIS N N 15 119.2 0.1 . 1 . . . . . . . . 5802 1 378 . 1 1 70 70 SER H H 1 11.66 0.02 . 1 . . . . . . . . 5802 1 379 . 1 1 70 70 SER HA H 1 5.21 0.02 . 1 . . . . . . . . 5802 1 380 . 1 1 70 70 SER CA C 13 59.12 0.05 . 1 . . . . . . . . 5802 1 381 . 1 1 70 70 SER CB C 13 63.10 0.05 . 1 . . . . . . . . 5802 1 382 . 1 1 70 70 SER N N 15 127.5 0.1 . 1 . . . . . . . . 5802 1 383 . 1 1 71 71 PRO C C 13 179.91 0.05 . 1 . . . . . . . . 5802 1 384 . 1 1 71 71 PRO CA C 13 66.14 0.05 . 1 . . . . . . . . 5802 1 385 . 1 1 71 71 PRO CB C 13 32.20 0.05 . 1 . . . . . . . . 5802 1 386 . 1 1 72 72 ASP H H 1 7.95 0.02 . 1 . . . . . . . . 5802 1 387 . 1 1 72 72 ASP HA H 1 4.47 0.02 . 1 . . . . . . . . 5802 1 388 . 1 1 72 72 ASP C C 13 179.07 0.05 . 1 . . . . . . . . 5802 1 389 . 1 1 72 72 ASP CA C 13 57.64 0.05 . 1 . . . . . . . . 5802 1 390 . 1 1 72 72 ASP CB C 13 40.23 0.05 . 1 . . . . . . . . 5802 1 391 . 1 1 72 72 ASP N N 15 117.6 0.1 . 1 . . . . . . . . 5802 1 392 . 1 1 73 73 ALA H H 1 8.68 0.02 . 1 . . . . . . . . 5802 1 393 . 1 1 73 73 ALA HA H 1 4.03 0.02 . 1 . . . . . . . . 5802 1 394 . 1 1 73 73 ALA C C 13 179.92 0.05 . 1 . . . . . . . . 5802 1 395 . 1 1 73 73 ALA CA C 13 56.24 0.05 . 1 . . . . . . . . 5802 1 396 . 1 1 73 73 ALA CB C 13 20.39 0.05 . 1 . . . . . . . . 5802 1 397 . 1 1 73 73 ALA N N 15 125.1 0.1 . 1 . . . . . . . . 5802 1 398 . 1 1 74 74 ARG H H 1 8.67 0.02 . 1 . . . . . . . . 5802 1 399 . 1 1 74 74 ARG HA H 1 4.73 0.02 . 1 . . . . . . . . 5802 1 400 . 1 1 74 74 ARG C C 13 179.61 0.05 . 1 . . . . . . . . 5802 1 401 . 1 1 74 74 ARG CA C 13 60.19 0.05 . 1 . . . . . . . . 5802 1 402 . 1 1 74 74 ARG CB C 13 30.12 0.05 . 1 . . . . . . . . 5802 1 403 . 1 1 74 74 ARG N N 15 115.9 0.1 . 1 . . . . . . . . 5802 1 404 . 1 1 75 75 GLU H H 1 8.33 0.02 . 1 . . . . . . . . 5802 1 405 . 1 1 75 75 GLU HA H 1 4.30 0.02 . 1 . . . . . . . . 5802 1 406 . 1 1 75 75 GLU C C 13 179.77 0.05 . 1 . . . . . . . . 5802 1 407 . 1 1 75 75 GLU CA C 13 58.91 0.05 . 1 . . . . . . . . 5802 1 408 . 1 1 75 75 GLU CB C 13 29.53 0.05 . 1 . . . . . . . . 5802 1 409 . 1 1 75 75 GLU N N 15 121.2 0.1 . 1 . . . . . . . . 5802 1 410 . 1 1 76 76 MET H H 1 8.11 0.02 . 1 . . . . . . . . 5802 1 411 . 1 1 76 76 MET HA H 1 4.07 0.02 . 1 . . . . . . . . 5802 1 412 . 1 1 76 76 MET C C 13 177.66 0.05 . 1 . . . . . . . . 5802 1 413 . 1 1 76 76 MET CA C 13 58.80 0.05 . 1 . . . . . . . . 5802 1 414 . 1 1 76 76 MET CB C 13 33.55 0.05 . 1 . . . . . . . . 5802 1 415 . 1 1 76 76 MET N N 15 120.3 0.1 . 1 . . . . . . . . 5802 1 416 . 1 1 77 77 LEU H H 1 7.60 0.02 . 1 . . . . . . . . 5802 1 417 . 1 1 77 77 LEU HA H 1 3.77 0.02 . 1 . . . . . . . . 5802 1 418 . 1 1 77 77 LEU C C 13 178.10 0.05 . 1 . . . . . . . . 5802 1 419 . 1 1 77 77 LEU CA C 13 58.38 0.05 . 1 . . . . . . . . 5802 1 420 . 1 1 77 77 LEU CB C 13 41.62 0.05 . 1 . . . . . . . . 5802 1 421 . 1 1 77 77 LEU N N 15 117.0 0.1 . 1 . . . . . . . . 5802 1 422 . 1 1 78 78 LYS H H 1 7.24 0.02 . 1 . . . . . . . . 5802 1 423 . 1 1 78 78 LYS HA H 1 4.08 0.02 . 1 . . . . . . . . 5802 1 424 . 1 1 78 78 LYS C C 13 179.11 0.05 . 1 . . . . . . . . 5802 1 425 . 1 1 78 78 LYS CA C 13 60.09 0.05 . 1 . . . . . . . . 5802 1 426 . 1 1 78 78 LYS CB C 13 32.80 0.05 . 1 . . . . . . . . 5802 1 427 . 1 1 78 78 LYS N N 15 113.8 0.1 . 1 . . . . . . . . 5802 1 428 . 1 1 79 79 GLN H H 1 7.58 0.02 . 1 . . . . . . . . 5802 1 429 . 1 1 79 79 GLN HA H 1 4.04 0.02 . 1 . . . . . . . . 5802 1 430 . 1 1 79 79 GLN C C 13 176.46 0.05 . 1 . . . . . . . . 5802 1 431 . 1 1 79 79 GLN CA C 13 57.42 0.05 . 1 . . . . . . . . 5802 1 432 . 1 1 79 79 GLN CB C 13 28.21 0.05 . 1 . . . . . . . . 5802 1 433 . 1 1 79 79 GLN N N 15 115.1 0.1 . 1 . . . . . . . . 5802 1 434 . 1 1 80 80 TYR H H 1 7.83 0.02 . 1 . . . . . . . . 5802 1 435 . 1 1 80 80 TYR HA H 1 4.83 0.02 . 1 . . . . . . . . 5802 1 436 . 1 1 80 80 TYR C C 13 174.37 0.05 . 1 . . . . . . . . 5802 1 437 . 1 1 80 80 TYR CA C 13 57.79 0.05 . 1 . . . . . . . . 5802 1 438 . 1 1 80 80 TYR CB C 13 38.77 0.05 . 1 . . . . . . . . 5802 1 439 . 1 1 80 80 TYR N N 15 117.3 0.1 . 1 . . . . . . . . 5802 1 440 . 1 1 81 81 TYR H H 1 7.23 0.02 . 1 . . . . . . . . 5802 1 441 . 1 1 81 81 TYR HA H 1 3.87 0.02 . 1 . . . . . . . . 5802 1 442 . 1 1 81 81 TYR C C 13 176.16 0.05 . 1 . . . . . . . . 5802 1 443 . 1 1 81 81 TYR CA C 13 59.26 0.05 . 1 . . . . . . . . 5802 1 444 . 1 1 81 81 TYR CB C 13 39.44 0.05 . 1 . . . . . . . . 5802 1 445 . 1 1 81 81 TYR N N 15 122.3 0.1 . 1 . . . . . . . . 5802 1 446 . 1 1 82 82 ILE H H 1 8.12 0.02 . 1 . . . . . . . . 5802 1 447 . 1 1 82 82 ILE HA H 1 4.33 0.02 . 1 . . . . . . . . 5802 1 448 . 1 1 82 82 ILE C C 13 174.99 0.05 . 1 . . . . . . . . 5802 1 449 . 1 1 82 82 ILE CA C 13 61.14 0.05 . 1 . . . . . . . . 5802 1 450 . 1 1 82 82 ILE CB C 13 40.61 0.05 . 1 . . . . . . . . 5802 1 451 . 1 1 82 82 ILE N N 15 119.5 0.1 . 1 . . . . . . . . 5802 1 452 . 1 1 83 83 GLY H H 1 6.18 0.02 . 1 . . . . . . . . 5802 1 453 . 1 1 83 83 GLY HA2 H 1 3.95 0.02 . 1 . . . . . . . . 5802 1 454 . 1 1 83 83 GLY HA3 H 1 3.70 0.02 . 1 . . . . . . . . 5802 1 455 . 1 1 83 83 GLY C C 13 169.71 0.05 . 1 . . . . . . . . 5802 1 456 . 1 1 83 83 GLY CA C 13 45.60 0.05 . 1 . . . . . . . . 5802 1 457 . 1 1 83 83 GLY N N 15 109.4 0.1 . 1 . . . . . . . . 5802 1 458 . 1 1 84 84 ASP H H 1 8.51 0.02 . 1 . . . . . . . . 5802 1 459 . 1 1 84 84 ASP HA H 1 5.34 0.02 . 1 . . . . . . . . 5802 1 460 . 1 1 84 84 ASP C C 13 176.07 0.05 . 1 . . . . . . . . 5802 1 461 . 1 1 84 84 ASP CA C 13 53.21 0.05 . 1 . . . . . . . . 5802 1 462 . 1 1 84 84 ASP CB C 13 43.15 0.05 . 1 . . . . . . . . 5802 1 463 . 1 1 84 84 ASP N N 15 119.4 0.1 . 1 . . . . . . . . 5802 1 464 . 1 1 85 85 VAL H H 1 7.79 0.02 . 1 . . . . . . . . 5802 1 465 . 1 1 85 85 VAL HA H 1 4.14 0.02 . 1 . . . . . . . . 5802 1 466 . 1 1 85 85 VAL C C 13 175.10 0.05 . 1 . . . . . . . . 5802 1 467 . 1 1 85 85 VAL CA C 13 63.50 0.05 . 1 . . . . . . . . 5802 1 468 . 1 1 85 85 VAL CB C 13 32.08 0.05 . 1 . . . . . . . . 5802 1 469 . 1 1 85 85 VAL N N 15 120.5 0.1 . 1 . . . . . . . . 5802 1 470 . 1 1 86 86 HIS H H 1 8.27 0.02 . 1 . . . . . . . . 5802 1 471 . 1 1 86 86 HIS HA H 1 3.83 0.02 . 1 . . . . . . . . 5802 1 472 . 1 1 86 86 HIS CA C 13 56.57 0.05 . 1 . . . . . . . . 5802 1 473 . 1 1 86 86 HIS CB C 13 32.73 0.05 . 1 . . . . . . . . 5802 1 474 . 1 1 86 86 HIS N N 15 127.7 0.1 . 1 . . . . . . . . 5802 1 475 . 1 1 87 87 PRO C C 13 179.06 0.05 . 1 . . . . . . . . 5802 1 476 . 1 1 87 87 PRO CA C 13 65.07 0.05 . 1 . . . . . . . . 5802 1 477 . 1 1 87 87 PRO CB C 13 32.22 0.05 . 1 . . . . . . . . 5802 1 478 . 1 1 88 88 ASN H H 1 10.90 0.02 . 1 . . . . . . . . 5802 1 479 . 1 1 88 88 ASN HA H 1 4.52 0.02 . 1 . . . . . . . . 5802 1 480 . 1 1 88 88 ASN C C 13 176.72 0.05 . 1 . . . . . . . . 5802 1 481 . 1 1 88 88 ASN CA C 13 55.54 0.05 . 1 . . . . . . . . 5802 1 482 . 1 1 88 88 ASN CB C 13 37.88 0.05 . 1 . . . . . . . . 5802 1 483 . 1 1 88 88 ASN N N 15 119.3 0.1 . 1 . . . . . . . . 5802 1 484 . 1 1 89 89 ASP H H 1 8.36 0.02 . 1 . . . . . . . . 5802 1 485 . 1 1 89 89 ASP HA H 1 4.82 0.02 . 1 . . . . . . . . 5802 1 486 . 1 1 89 89 ASP C C 13 176.15 0.05 . 1 . . . . . . . . 5802 1 487 . 1 1 89 89 ASP CA C 13 54.83 0.05 . 1 . . . . . . . . 5802 1 488 . 1 1 89 89 ASP CB C 13 41.93 0.05 . 1 . . . . . . . . 5802 1 489 . 1 1 89 89 ASP N N 15 118.0 0.1 . 1 . . . . . . . . 5802 1 490 . 1 1 90 90 LEU H H 1 7.17 0.02 . 1 . . . . . . . . 5802 1 491 . 1 1 90 90 LEU HA H 1 4.35 0.02 . 1 . . . . . . . . 5802 1 492 . 1 1 90 90 LEU C C 13 176.62 0.05 . 1 . . . . . . . . 5802 1 493 . 1 1 90 90 LEU CA C 13 54.85 0.05 . 1 . . . . . . . . 5802 1 494 . 1 1 90 90 LEU CB C 13 42.54 0.05 . 1 . . . . . . . . 5802 1 495 . 1 1 90 90 LEU N N 15 120.3 0.1 . 1 . . . . . . . . 5802 1 496 . 1 1 91 91 LYS H H 1 7.94 0.02 . 1 . . . . . . . . 5802 1 497 . 1 1 91 91 LYS HA H 1 4.61 0.02 . 1 . . . . . . . . 5802 1 498 . 1 1 91 91 LYS CA C 13 54.28 0.05 . 1 . . . . . . . . 5802 1 499 . 1 1 91 91 LYS CB C 13 32.58 0.05 . 1 . . . . . . . . 5802 1 500 . 1 1 91 91 LYS N N 15 122.9 0.1 . 1 . . . . . . . . 5802 1 501 . 1 1 92 92 PRO C C 13 176.16 0.05 . 1 . . . . . . . . 5802 1 502 . 1 1 92 92 PRO CA C 13 63.40 0.05 . 1 . . . . . . . . 5802 1 503 . 1 1 92 92 PRO CB C 13 32.15 0.05 . 1 . . . . . . . . 5802 1 504 . 1 1 93 93 LYS H H 1 7.98 0.02 . 1 . . . . . . . . 5802 1 505 . 1 1 93 93 LYS HA H 1 4.14 0.02 . 1 . . . . . . . . 5802 1 506 . 1 1 93 93 LYS CA C 13 57.88 0.05 . 1 . . . . . . . . 5802 1 507 . 1 1 93 93 LYS CB C 13 33.80 0.05 . 1 . . . . . . . . 5802 1 508 . 1 1 93 93 LYS N N 15 126.7 0.1 . 1 . . . . . . . . 5802 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5802 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . 5802 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 1 25 25 GLU C C 13 177.24 0.05 . 1 . . . . . . . . 5802 2 2 . 2 1 26 26 GLU H H 1 6.81 0.02 . 1 . . . . . . . . 5802 2 3 . 2 1 26 26 GLU HA H 1 4.44 0.02 . 1 . . . . . . . . 5802 2 4 . 2 1 26 26 GLU C C 13 173.76 0.05 . 1 . . . . . . . . 5802 2 5 . 2 1 26 26 GLU CA C 13 57.37 0.05 . 1 . . . . . . . . 5802 2 6 . 2 1 26 26 GLU CB C 13 30.26 0.05 . 1 . . . . . . . . 5802 2 7 . 2 1 26 26 GLU N N 15 117.8 0.1 . 1 . . . . . . . . 5802 2 8 . 2 1 27 27 THR H H 1 9.29 0.02 . 1 . . . . . . . . 5802 2 9 . 2 1 27 27 THR HA H 1 4.23 0.02 . 1 . . . . . . . . 5802 2 10 . 2 1 27 27 THR C C 13 173.04 0.05 . 1 . . . . . . . . 5802 2 11 . 2 1 27 27 THR CA C 13 62.50 0.05 . 1 . . . . . . . . 5802 2 12 . 2 1 27 27 THR CB C 13 69.66 0.05 . 1 . . . . . . . . 5802 2 13 . 2 1 27 27 THR N N 15 126.5 0.1 . 1 . . . . . . . . 5802 2 14 . 2 1 28 28 TRP H H 1 8.62 0.02 . 1 . . . . . . . . 5802 2 15 . 2 1 28 28 TRP HA H 1 6.32 0.02 . 1 . . . . . . . . 5802 2 16 . 2 1 28 28 TRP C C 13 176.07 0.05 . 1 . . . . . . . . 5802 2 17 . 2 1 28 28 TRP CA C 13 52.67 0.05 . 1 . . . . . . . . 5802 2 18 . 2 1 28 28 TRP CB C 13 33.80 0.05 . 1 . . . . . . . . 5802 2 19 . 2 1 28 28 TRP N N 15 125.5 0.1 . 1 . . . . . . . . 5802 2 20 . 2 1 29 29 MET H H 1 8.61 0.02 . 1 . . . . . . . . 5802 2 21 . 2 1 29 29 MET HA H 1 4.28 0.02 . 1 . . . . . . . . 5802 2 22 . 2 1 29 29 MET CA C 13 55.73 0.05 . 1 . . . . . . . . 5802 2 23 . 2 1 29 29 MET CB C 13 36.58 0.05 . 1 . . . . . . . . 5802 2 24 . 2 1 29 29 MET N N 15 115.9 0.1 . 1 . . . . . . . . 5802 2 25 . 2 1 30 30 VAL C C 13 174.93 0.05 . 1 . . . . . . . . 5802 2 26 . 2 1 31 31 ILE H H 1 8.56 0.02 . 1 . . . . . . . . 5802 2 27 . 2 1 31 31 ILE HA H 1 4.12 0.02 . 1 . . . . . . . . 5802 2 28 . 2 1 31 31 ILE C C 13 177.10 0.05 . 1 . . . . . . . . 5802 2 29 . 2 1 31 31 ILE CA C 13 59.90 0.05 . 1 . . . . . . . . 5802 2 30 . 2 1 31 31 ILE CB C 13 41.00 0.05 . 1 . . . . . . . . 5802 2 31 . 2 1 31 31 ILE N N 15 123.9 0.1 . 1 . . . . . . . . 5802 2 32 . 2 1 32 32 HIS H H 1 9.77 0.02 . 1 . . . . . . . . 5802 2 33 . 2 1 32 32 HIS CA C 13 57.93 0.05 . 1 . . . . . . . . 5802 2 34 . 2 1 32 32 HIS N N 15 129.1 0.1 . 1 . . . . . . . . 5802 2 35 . 2 1 37 37 ASP C C 13 178.06 0.05 . 1 . . . . . . . . 5802 2 36 . 2 1 38 38 ILE H H 1 8.31 0.02 . 1 . . . . . . . . 5802 2 37 . 2 1 38 38 ILE HA H 1 4.23 0.02 . 1 . . . . . . . . 5802 2 38 . 2 1 38 38 ILE CA C 13 60.20 0.05 . 1 . . . . . . . . 5802 2 39 . 2 1 38 38 ILE CB C 13 38.60 0.05 . 1 . . . . . . . . 5802 2 40 . 2 1 38 38 ILE N N 15 115.4 0.1 . 1 . . . . . . . . 5802 2 41 . 2 1 39 39 THR C C 13 177.24 0.05 . 1 . . . . . . . . 5802 2 42 . 2 1 40 40 ARG H H 1 9.18 0.02 . 1 . . . . . . . . 5802 2 43 . 2 1 40 40 ARG HA H 1 4.49 0.02 . 1 . . . . . . . . 5802 2 44 . 2 1 40 40 ARG C C 13 176.40 0.05 . 1 . . . . . . . . 5802 2 45 . 2 1 40 40 ARG CA C 13 57.86 0.05 . 1 . . . . . . . . 5802 2 46 . 2 1 40 40 ARG CB C 13 30.11 0.05 . 1 . . . . . . . . 5802 2 47 . 2 1 40 40 ARG N N 15 116.4 0.1 . 1 . . . . . . . . 5802 2 48 . 2 1 41 41 PHE H H 1 8.07 0.02 . 1 . . . . . . . . 5802 2 49 . 2 1 41 41 PHE HA H 1 5.00 0.02 . 1 . . . . . . . . 5802 2 50 . 2 1 41 41 PHE CA C 13 57.16 0.05 . 1 . . . . . . . . 5802 2 51 . 2 1 41 41 PHE CB C 13 40.95 0.05 . 1 . . . . . . . . 5802 2 52 . 2 1 41 41 PHE N N 15 119.5 0.1 . 1 . . . . . . . . 5802 2 53 . 2 1 44 44 GLU C C 13 177.85 0.05 . 1 . . . . . . . . 5802 2 54 . 2 1 45 45 HIS H H 1 8.54 0.02 . 1 . . . . . . . . 5802 2 55 . 2 1 45 45 HIS HA H 1 5.93 0.02 . 1 . . . . . . . . 5802 2 56 . 2 1 45 45 HIS CA C 13 63.95 0.05 . 1 . . . . . . . . 5802 2 57 . 2 1 45 45 HIS CB C 13 21.43 0.05 . 1 . . . . . . . . 5802 2 58 . 2 1 45 45 HIS N N 15 119.5 0.1 . 1 . . . . . . . . 5802 2 59 . 2 1 47 47 GLY C C 13 176.43 0.05 . 1 . . . . . . . . 5802 2 60 . 2 1 48 48 GLY H H 1 10.79 0.02 . 1 . . . . . . . . 5802 2 61 . 2 1 48 48 GLY HA2 H 1 6.30 0.02 . 1 . . . . . . . . 5802 2 62 . 2 1 48 48 GLY HA3 H 1 5.99 0.02 . 1 . . . . . . . . 5802 2 63 . 2 1 48 48 GLY CA C 13 46.94 0.05 . 1 . . . . . . . . 5802 2 64 . 2 1 48 48 GLY N N 15 113.1 0.1 . 1 . . . . . . . . 5802 2 65 . 2 1 50 50 GLU C C 13 180.25 0.05 . 1 . . . . . . . . 5802 2 66 . 2 1 51 51 VAL H H 1 9.41 0.02 . 1 . . . . . . . . 5802 2 67 . 2 1 51 51 VAL HA H 1 3.99 0.02 . 1 . . . . . . . . 5802 2 68 . 2 1 51 51 VAL C C 13 176.95 0.05 . 1 . . . . . . . . 5802 2 69 . 2 1 51 51 VAL CA C 13 64.17 0.05 . 1 . . . . . . . . 5802 2 70 . 2 1 51 51 VAL CB C 13 31.27 0.05 . 1 . . . . . . . . 5802 2 71 . 2 1 51 51 VAL N N 15 112.0 0.1 . 1 . . . . . . . . 5802 2 72 . 2 1 52 52 LEU H H 1 7.15 0.02 . 1 . . . . . . . . 5802 2 73 . 2 1 52 52 LEU HA H 1 2.76 0.02 . 1 . . . . . . . . 5802 2 74 . 2 1 52 52 LEU C C 13 177.99 0.05 . 1 . . . . . . . . 5802 2 75 . 2 1 52 52 LEU CA C 13 55.92 0.05 . 1 . . . . . . . . 5802 2 76 . 2 1 52 52 LEU CB C 13 41.27 0.05 . 1 . . . . . . . . 5802 2 77 . 2 1 52 52 LEU N N 15 116.2 0.1 . 1 . . . . . . . . 5802 2 78 . 2 1 53 53 LEU H H 1 8.21 0.02 . 1 . . . . . . . . 5802 2 79 . 2 1 53 53 LEU HA H 1 3.76 0.02 . 1 . . . . . . . . 5802 2 80 . 2 1 53 53 LEU C C 13 180.15 0.05 . 1 . . . . . . . . 5802 2 81 . 2 1 53 53 LEU CA C 13 57.63 0.05 . 1 . . . . . . . . 5802 2 82 . 2 1 53 53 LEU CB C 13 41.29 0.05 . 1 . . . . . . . . 5802 2 83 . 2 1 53 53 LEU N N 15 118.2 0.1 . 1 . . . . . . . . 5802 2 84 . 2 1 54 54 GLU H H 1 7.80 0.02 . 1 . . . . . . . . 5802 2 85 . 2 1 54 54 GLU HA H 1 3.89 0.02 . 1 . . . . . . . . 5802 2 86 . 2 1 54 54 GLU C C 13 177.19 0.05 . 1 . . . . . . . . 5802 2 87 . 2 1 54 54 GLU CA C 13 58.59 0.05 . 1 . . . . . . . . 5802 2 88 . 2 1 54 54 GLU CB C 13 30.09 0.05 . 1 . . . . . . . . 5802 2 89 . 2 1 54 54 GLU N N 15 117.7 0.1 . 1 . . . . . . . . 5802 2 90 . 2 1 55 55 GLN H H 1 6.38 0.02 . 1 . . . . . . . . 5802 2 91 . 2 1 55 55 GLN HA H 1 4.05 0.02 . 1 . . . . . . . . 5802 2 92 . 2 1 55 55 GLN C C 13 172.90 0.05 . 1 . . . . . . . . 5802 2 93 . 2 1 55 55 GLN CA C 13 53.78 0.05 . 1 . . . . . . . . 5802 2 94 . 2 1 55 55 GLN CB C 13 29.01 0.05 . 1 . . . . . . . . 5802 2 95 . 2 1 55 55 GLN N N 15 113.7 0.1 . 1 . . . . . . . . 5802 2 96 . 2 1 56 56 ALA H H 1 6.70 0.02 . 1 . . . . . . . . 5802 2 97 . 2 1 56 56 ALA C C 13 177.81 0.05 . 1 . . . . . . . . 5802 2 98 . 2 1 56 56 ALA CA C 13 53.28 0.05 . 1 . . . . . . . . 5802 2 99 . 2 1 56 56 ALA CB C 13 19.71 0.05 . 1 . . . . . . . . 5802 2 100 . 2 1 56 56 ALA N N 15 120.8 0.1 . 1 . . . . . . . . 5802 2 101 . 2 1 57 57 GLY H H 1 9.18 0.02 . 1 . . . . . . . . 5802 2 102 . 2 1 57 57 GLY HA2 H 1 3.61 0.02 . 1 . . . . . . . . 5802 2 103 . 2 1 57 57 GLY HA3 H 1 2.68 0.02 . 1 . . . . . . . . 5802 2 104 . 2 1 57 57 GLY C C 13 172.31 0.05 . 1 . . . . . . . . 5802 2 105 . 2 1 57 57 GLY CA C 13 45.59 0.05 . 1 . . . . . . . . 5802 2 106 . 2 1 57 57 GLY N N 15 111.1 0.1 . 1 . . . . . . . . 5802 2 107 . 2 1 58 58 ALA H H 1 7.37 0.02 . 1 . . . . . . . . 5802 2 108 . 2 1 58 58 ALA HA H 1 4.42 0.02 . 1 . . . . . . . . 5802 2 109 . 2 1 58 58 ALA C C 13 175.33 0.05 . 1 . . . . . . . . 5802 2 110 . 2 1 58 58 ALA CA C 13 50.33 0.05 . 1 . . . . . . . . 5802 2 111 . 2 1 58 58 ALA CB C 13 21.90 0.05 . 1 . . . . . . . . 5802 2 112 . 2 1 58 58 ALA N N 15 121.1 0.1 . 1 . . . . . . . . 5802 2 113 . 2 1 59 59 ASP H H 1 7.93 0.02 . 1 . . . . . . . . 5802 2 114 . 2 1 59 59 ASP HA H 1 4.73 0.02 . 1 . . . . . . . . 5802 2 115 . 2 1 59 59 ASP C C 13 175.70 0.05 . 1 . . . . . . . . 5802 2 116 . 2 1 59 59 ASP CA C 13 53.73 0.05 . 1 . . . . . . . . 5802 2 117 . 2 1 59 59 ASP CB C 13 39.79 0.05 . 1 . . . . . . . . 5802 2 118 . 2 1 59 59 ASP N N 15 115.6 0.1 . 1 . . . . . . . . 5802 2 119 . 2 1 60 60 ALA H H 1 8.66 0.02 . 1 . . . . . . . . 5802 2 120 . 2 1 60 60 ALA HA H 1 4.22 0.02 . 1 . . . . . . . . 5802 2 121 . 2 1 60 60 ALA CA C 13 50.39 0.05 . 1 . . . . . . . . 5802 2 122 . 2 1 60 60 ALA CB C 13 20.75 0.05 . 1 . . . . . . . . 5802 2 123 . 2 1 60 60 ALA N N 15 132.3 0.1 . 1 . . . . . . . . 5802 2 124 . 2 1 61 61 THR C C 13 175.15 0.05 . 1 . . . . . . . . 5802 2 125 . 2 1 62 62 GLU H H 1 8.46 0.02 . 1 . . . . . . . . 5802 2 126 . 2 1 62 62 GLU HA H 1 3.92 0.02 . 1 . . . . . . . . 5802 2 127 . 2 1 62 62 GLU CA C 13 60.21 0.05 . 1 . . . . . . . . 5802 2 128 . 2 1 62 62 GLU CB C 13 28.96 0.05 . 1 . . . . . . . . 5802 2 129 . 2 1 62 62 GLU N N 15 119.0 0.1 . 1 . . . . . . . . 5802 2 130 . 2 1 63 63 SER C C 13 175.18 0.05 . 1 . . . . . . . . 5802 2 131 . 2 1 64 64 PHE H H 1 7.78 0.02 . 1 . . . . . . . . 5802 2 132 . 2 1 64 64 PHE HA H 1 2.79 0.02 . 1 . . . . . . . . 5802 2 133 . 2 1 64 64 PHE CA C 13 62.34 0.05 . 1 . . . . . . . . 5802 2 134 . 2 1 64 64 PHE CB C 13 40.02 0.05 . 1 . . . . . . . . 5802 2 135 . 2 1 64 64 PHE N N 15 120.2 0.1 . 1 . . . . . . . . 5802 2 136 . 2 1 65 65 GLU C C 13 180.61 0.05 . 1 . . . . . . . . 5802 2 137 . 2 1 66 66 ASP H H 1 9.17 0.02 . 1 . . . . . . . . 5802 2 138 . 2 1 66 66 ASP HA H 1 4.77 0.02 . 1 . . . . . . . . 5802 2 139 . 2 1 66 66 ASP CA C 13 57.95 0.05 . 1 . . . . . . . . 5802 2 140 . 2 1 66 66 ASP CB C 13 41.37 0.05 . 1 . . . . . . . . 5802 2 141 . 2 1 66 66 ASP N N 15 123.1 0.1 . 1 . . . . . . . . 5802 2 142 . 2 1 68 68 GLY C C 13 176.73 0.05 . 1 . . . . . . . . 5802 2 143 . 2 1 69 69 HIS H H 1 10.42 0.02 . 1 . . . . . . . . 5802 2 144 . 2 1 69 69 HIS C C 13 177.99 0.05 . 1 . . . . . . . . 5802 2 145 . 2 1 69 69 HIS CA C 13 83.23 0.05 . 1 . . . . . . . . 5802 2 146 . 2 1 69 69 HIS N N 15 118.8 0.1 . 1 . . . . . . . . 5802 2 147 . 2 1 70 70 SER H H 1 11.62 0.02 . 1 . . . . . . . . 5802 2 148 . 2 1 70 70 SER HA H 1 5.19 0.02 . 1 . . . . . . . . 5802 2 149 . 2 1 70 70 SER CA C 13 59.13 0.05 . 1 . . . . . . . . 5802 2 150 . 2 1 70 70 SER CB C 13 63.11 0.05 . 1 . . . . . . . . 5802 2 151 . 2 1 70 70 SER N N 15 127.2 0.1 . 1 . . . . . . . . 5802 2 152 . 2 1 71 71 PRO C C 13 179.92 0.05 . 1 . . . . . . . . 5802 2 153 . 2 1 71 71 PRO CA C 13 66.01 0.05 . 1 . . . . . . . . 5802 2 154 . 2 1 71 71 PRO CB C 13 32.20 0.05 . 1 . . . . . . . . 5802 2 155 . 2 1 72 72 ASP H H 1 7.90 0.02 . 1 . . . . . . . . 5802 2 156 . 2 1 72 72 ASP HA H 1 4.43 0.02 . 1 . . . . . . . . 5802 2 157 . 2 1 72 72 ASP C C 13 179.23 0.05 . 1 . . . . . . . . 5802 2 158 . 2 1 72 72 ASP CA C 13 57.55 0.05 . 1 . . . . . . . . 5802 2 159 . 2 1 72 72 ASP CB C 13 40.20 0.05 . 1 . . . . . . . . 5802 2 160 . 2 1 72 72 ASP N N 15 117.4 0.1 . 1 . . . . . . . . 5802 2 161 . 2 1 73 73 ALA H H 1 8.76 0.02 . 1 . . . . . . . . 5802 2 162 . 2 1 73 73 ALA HA H 1 4.24 0.02 . 1 . . . . . . . . 5802 2 163 . 2 1 73 73 ALA C C 13 179.82 0.05 . 1 . . . . . . . . 5802 2 164 . 2 1 73 73 ALA CA C 13 56.31 0.05 . 1 . . . . . . . . 5802 2 165 . 2 1 73 73 ALA CB C 13 21.08 0.05 . 1 . . . . . . . . 5802 2 166 . 2 1 73 73 ALA N N 15 125.1 0.1 . 1 . . . . . . . . 5802 2 167 . 2 1 74 74 ARG H H 1 8.55 0.02 . 1 . . . . . . . . 5802 2 168 . 2 1 74 74 ARG HA H 1 4.69 0.02 . 1 . . . . . . . . 5802 2 169 . 2 1 74 74 ARG C C 13 179.60 0.05 . 1 . . . . . . . . 5802 2 170 . 2 1 74 74 ARG CA C 13 60.19 0.05 . 1 . . . . . . . . 5802 2 171 . 2 1 74 74 ARG CB C 13 30.22 0.05 . 1 . . . . . . . . 5802 2 172 . 2 1 74 74 ARG N N 15 115.9 0.1 . 1 . . . . . . . . 5802 2 173 . 2 1 75 75 GLU H H 1 8.37 0.02 . 1 . . . . . . . . 5802 2 174 . 2 1 75 75 GLU HA H 1 4.33 0.02 . 1 . . . . . . . . 5802 2 175 . 2 1 75 75 GLU C C 13 179.60 0.05 . 1 . . . . . . . . 5802 2 176 . 2 1 75 75 GLU CA C 13 58.86 0.05 . 1 . . . . . . . . 5802 2 177 . 2 1 75 75 GLU CB C 13 29.65 0.05 . 1 . . . . . . . . 5802 2 178 . 2 1 75 75 GLU N N 15 121.2 0.1 . 1 . . . . . . . . 5802 2 179 . 2 1 76 76 MET H H 1 8.06 0.02 . 1 . . . . . . . . 5802 2 180 . 2 1 76 76 MET HA H 1 4.07 0.02 . 1 . . . . . . . . 5802 2 181 . 2 1 76 76 MET C C 13 177.33 0.05 . 1 . . . . . . . . 5802 2 182 . 2 1 76 76 MET CA C 13 58.80 0.05 . 1 . . . . . . . . 5802 2 183 . 2 1 76 76 MET CB C 13 33.37 0.05 . 1 . . . . . . . . 5802 2 184 . 2 1 76 76 MET N N 15 119.8 0.1 . 1 . . . . . . . . 5802 2 185 . 2 1 77 77 LEU H H 1 7.47 0.02 . 1 . . . . . . . . 5802 2 186 . 2 1 77 77 LEU HA H 1 3.64 0.02 . 1 . . . . . . . . 5802 2 187 . 2 1 77 77 LEU C C 13 177.85 0.05 . 1 . . . . . . . . 5802 2 188 . 2 1 77 77 LEU CA C 13 58.14 0.05 . 1 . . . . . . . . 5802 2 189 . 2 1 77 77 LEU CB C 13 41.58 0.05 . 1 . . . . . . . . 5802 2 190 . 2 1 77 77 LEU N N 15 116.5 0.1 . 1 . . . . . . . . 5802 2 191 . 2 1 78 78 LYS H H 1 7.19 0.02 . 1 . . . . . . . . 5802 2 192 . 2 1 78 78 LYS HA H 1 4.04 0.02 . 1 . . . . . . . . 5802 2 193 . 2 1 78 78 LYS C C 13 179.19 0.05 . 1 . . . . . . . . 5802 2 194 . 2 1 78 78 LYS CA C 13 59.87 0.05 . 1 . . . . . . . . 5802 2 195 . 2 1 78 78 LYS CB C 13 32.76 0.05 . 1 . . . . . . . . 5802 2 196 . 2 1 78 78 LYS N N 15 113.3 0.1 . 1 . . . . . . . . 5802 2 197 . 2 1 79 79 GLN H H 1 7.59 0.02 . 1 . . . . . . . . 5802 2 198 . 2 1 79 79 GLN HA H 1 4.04 0.02 . 1 . . . . . . . . 5802 2 199 . 2 1 79 79 GLN C C 13 176.54 0.05 . 1 . . . . . . . . 5802 2 200 . 2 1 79 79 GLN CA C 13 57.46 0.05 . 1 . . . . . . . . 5802 2 201 . 2 1 79 79 GLN CB C 13 28.21 0.05 . 1 . . . . . . . . 5802 2 202 . 2 1 79 79 GLN N N 15 115.5 0.1 . 1 . . . . . . . . 5802 2 203 . 2 1 80 80 TYR H H 1 7.65 0.02 . 1 . . . . . . . . 5802 2 204 . 2 1 80 80 TYR HA H 1 4.86 0.02 . 1 . . . . . . . . 5802 2 205 . 2 1 80 80 TYR C C 13 174.36 0.05 . 1 . . . . . . . . 5802 2 206 . 2 1 80 80 TYR CA C 13 57.65 0.05 . 1 . . . . . . . . 5802 2 207 . 2 1 80 80 TYR CB C 13 38.81 0.05 . 1 . . . . . . . . 5802 2 208 . 2 1 80 80 TYR N N 15 116.7 0.1 . 1 . . . . . . . . 5802 2 209 . 2 1 81 81 TYR H H 1 7.19 0.02 . 1 . . . . . . . . 5802 2 210 . 2 1 81 81 TYR HA H 1 3.82 0.02 . 1 . . . . . . . . 5802 2 211 . 2 1 81 81 TYR CA C 13 59.29 0.05 . 1 . . . . . . . . 5802 2 212 . 2 1 81 81 TYR CB C 13 39.41 0.05 . 1 . . . . . . . . 5802 2 213 . 2 1 81 81 TYR N N 15 122.3 0.1 . 1 . . . . . . . . 5802 2 stop_ save_