data_51848 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51848 _Entry.Title ; cGlbN-Fe3-bisHis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-02-20 _Entry.Accession_date 2023-02-20 _Entry.Last_release_date 2023-02-20 _Entry.Original_release_date 2023-02-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone chemical shift of a consensus hemoglobin in the ferric bis-histidine state' _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.ORCID _Entry_author.Entry_ID 1 Jaime 'Martinez Grundman' . E. . 0000-0002-8294-1992 51848 2 Juliette Lecomte . T.J. . 0000-0003-1116-0053 51848 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51848 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 318 51848 '15N chemical shifts' 107 51848 '1H chemical shifts' 202 51848 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-08-10 2023-02-20 update BMRB 'update entry citation' 51848 1 . . 2023-06-29 2023-02-20 original author 'original release' 51848 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51847 'cyanomet cGlbN' 51848 BMRB 51849 'apo cGlbN' 51848 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51848 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37353934 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Architectural digest: Thermodynamic stability and domain structure of a consensus monomeric globin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume 122 _Citation.Journal_issue 15 _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 3117 _Citation.Page_last 3132 _Citation.Year 2023 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jaime 'Martinez Grundman' . E. . . 51848 1 2 Eric Johnson . A. . . 51848 1 3 Juliette Lecomte . T.J. . . 51848 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'consensus sequence; heme binding' 51848 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51848 _Assembly.ID 1 _Assembly.Name Holoprotein _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; There are two heme insertion isomers. Shifts are provided for the holoprotein with heme oriented as in Synechocystis sp. PCC 6803.GlbN (PDB ID 1MWB). ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 cGlbN 1 $entity_1 . . yes native yes yes . . . 51848 1 2 heme 2 $entity_HEM . . no native yes yes . . . 51848 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal coordination' single . 1 . 1 HIS 69 69 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . . . 51848 1 2 'metal coordination' single . 1 . 1 HIS 45 45 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . . . 51848 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Extremely slow exchange' 51848 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51848 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SSLYERIGGEEAVEAVVDDF YKRVLADDRLAPFFEGTDME RQRAHQKAFLTAALGGPVEY TGRDMREAHAGLGITDEHFD AVAEHLVATLRELGVPEELI DEVLAIVASLRDDVLNRNK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 2,S _Entity.Polymer_author_seq_details 'Initial Met (Met1) is cleaved' _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 119 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 13210.76 _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 2 SER . 51848 1 2 3 SER . 51848 1 3 4 LEU . 51848 1 4 5 TYR . 51848 1 5 6 GLU . 51848 1 6 7 ARG . 51848 1 7 8 ILE . 51848 1 8 9 GLY . 51848 1 9 10 GLY . 51848 1 10 11 GLU . 51848 1 11 12 GLU . 51848 1 12 13 ALA . 51848 1 13 14 VAL . 51848 1 14 15 GLU . 51848 1 15 16 ALA . 51848 1 16 17 VAL . 51848 1 17 18 VAL . 51848 1 18 19 ASP . 51848 1 19 20 ASP . 51848 1 20 21 PHE . 51848 1 21 22 TYR . 51848 1 22 23 LYS . 51848 1 23 24 ARG . 51848 1 24 25 VAL . 51848 1 25 26 LEU . 51848 1 26 27 ALA . 51848 1 27 28 ASP . 51848 1 28 29 ASP . 51848 1 29 30 ARG . 51848 1 30 31 LEU . 51848 1 31 32 ALA . 51848 1 32 33 PRO . 51848 1 33 34 PHE . 51848 1 34 35 PHE . 51848 1 35 36 GLU . 51848 1 36 37 GLY . 51848 1 37 38 THR . 51848 1 38 39 ASP . 51848 1 39 40 MET . 51848 1 40 41 GLU . 51848 1 41 42 ARG . 51848 1 42 43 GLN . 51848 1 43 44 ARG . 51848 1 44 45 ALA . 51848 1 45 46 HIS . 51848 1 46 47 GLN . 51848 1 47 48 LYS . 51848 1 48 49 ALA . 51848 1 49 50 PHE . 51848 1 50 51 LEU . 51848 1 51 52 THR . 51848 1 52 53 ALA . 51848 1 53 54 ALA . 51848 1 54 55 LEU . 51848 1 55 56 GLY . 51848 1 56 57 GLY . 51848 1 57 58 PRO . 51848 1 58 59 VAL . 51848 1 59 60 GLU . 51848 1 60 61 TYR . 51848 1 61 62 THR . 51848 1 62 63 GLY . 51848 1 63 64 ARG . 51848 1 64 65 ASP . 51848 1 65 66 MET . 51848 1 66 67 ARG . 51848 1 67 68 GLU . 51848 1 68 69 ALA . 51848 1 69 70 HIS . 51848 1 70 71 ALA . 51848 1 71 72 GLY . 51848 1 72 73 LEU . 51848 1 73 74 GLY . 51848 1 74 75 ILE . 51848 1 75 76 THR . 51848 1 76 77 ASP . 51848 1 77 78 GLU . 51848 1 78 79 HIS . 51848 1 79 80 PHE . 51848 1 80 81 ASP . 51848 1 81 82 ALA . 51848 1 82 83 VAL . 51848 1 83 84 ALA . 51848 1 84 85 GLU . 51848 1 85 86 HIS . 51848 1 86 87 LEU . 51848 1 87 88 VAL . 51848 1 88 89 ALA . 51848 1 89 90 THR . 51848 1 90 91 LEU . 51848 1 91 92 ARG . 51848 1 92 93 GLU . 51848 1 93 94 LEU . 51848 1 94 95 GLY . 51848 1 95 96 VAL . 51848 1 96 97 PRO . 51848 1 97 98 GLU . 51848 1 98 99 GLU . 51848 1 99 100 LEU . 51848 1 100 101 ILE . 51848 1 101 102 ASP . 51848 1 102 103 GLU . 51848 1 103 104 VAL . 51848 1 104 105 LEU . 51848 1 105 106 ALA . 51848 1 106 107 ILE . 51848 1 107 108 VAL . 51848 1 108 109 ALA . 51848 1 109 110 SER . 51848 1 110 111 LEU . 51848 1 111 112 ARG . 51848 1 112 113 ASP . 51848 1 113 114 ASP . 51848 1 114 115 VAL . 51848 1 115 116 LEU . 51848 1 116 117 ASN . 51848 1 117 118 ARG . 51848 1 118 119 ASN . 51848 1 119 120 LYS . 51848 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 . SER 1 1 51848 1 . SER 2 2 51848 1 . LEU 3 3 51848 1 . TYR 4 4 51848 1 . GLU 5 5 51848 1 . ARG 6 6 51848 1 . ILE 7 7 51848 1 . GLY 8 8 51848 1 . GLY 9 9 51848 1 . GLU 10 10 51848 1 . GLU 11 11 51848 1 . ALA 12 12 51848 1 . VAL 13 13 51848 1 . GLU 14 14 51848 1 . ALA 15 15 51848 1 . VAL 16 16 51848 1 . VAL 17 17 51848 1 . ASP 18 18 51848 1 . ASP 19 19 51848 1 . PHE 20 20 51848 1 . TYR 21 21 51848 1 . LYS 22 22 51848 1 . ARG 23 23 51848 1 . VAL 24 24 51848 1 . LEU 25 25 51848 1 . ALA 26 26 51848 1 . ASP 27 27 51848 1 . ASP 28 28 51848 1 . ARG 29 29 51848 1 . LEU 30 30 51848 1 . ALA 31 31 51848 1 . PRO 32 32 51848 1 . PHE 33 33 51848 1 . PHE 34 34 51848 1 . GLU 35 35 51848 1 . GLY 36 36 51848 1 . THR 37 37 51848 1 . ASP 38 38 51848 1 . MET 39 39 51848 1 . GLU 40 40 51848 1 . ARG 41 41 51848 1 . GLN 42 42 51848 1 . ARG 43 43 51848 1 . ALA 44 44 51848 1 . HIS 45 45 51848 1 . GLN 46 46 51848 1 . LYS 47 47 51848 1 . ALA 48 48 51848 1 . PHE 49 49 51848 1 . LEU 50 50 51848 1 . THR 51 51 51848 1 . ALA 52 52 51848 1 . ALA 53 53 51848 1 . LEU 54 54 51848 1 . GLY 55 55 51848 1 . GLY 56 56 51848 1 . PRO 57 57 51848 1 . VAL 58 58 51848 1 . GLU 59 59 51848 1 . TYR 60 60 51848 1 . THR 61 61 51848 1 . GLY 62 62 51848 1 . ARG 63 63 51848 1 . ASP 64 64 51848 1 . MET 65 65 51848 1 . ARG 66 66 51848 1 . GLU 67 67 51848 1 . ALA 68 68 51848 1 . HIS 69 69 51848 1 . ALA 70 70 51848 1 . GLY 71 71 51848 1 . LEU 72 72 51848 1 . GLY 73 73 51848 1 . ILE 74 74 51848 1 . THR 75 75 51848 1 . ASP 76 76 51848 1 . GLU 77 77 51848 1 . HIS 78 78 51848 1 . PHE 79 79 51848 1 . ASP 80 80 51848 1 . ALA 81 81 51848 1 . VAL 82 82 51848 1 . ALA 83 83 51848 1 . GLU 84 84 51848 1 . HIS 85 85 51848 1 . LEU 86 86 51848 1 . VAL 87 87 51848 1 . ALA 88 88 51848 1 . THR 89 89 51848 1 . LEU 90 90 51848 1 . ARG 91 91 51848 1 . GLU 92 92 51848 1 . LEU 93 93 51848 1 . GLY 94 94 51848 1 . VAL 95 95 51848 1 . PRO 96 96 51848 1 . GLU 97 97 51848 1 . GLU 98 98 51848 1 . LEU 99 99 51848 1 . ILE 100 100 51848 1 . ASP 101 101 51848 1 . GLU 102 102 51848 1 . VAL 103 103 51848 1 . LEU 104 104 51848 1 . ALA 105 105 51848 1 . ILE 106 106 51848 1 . VAL 107 107 51848 1 . ALA 108 108 51848 1 . SER 109 109 51848 1 . LEU 110 110 51848 1 . ARG 111 111 51848 1 . ASP 112 112 51848 1 . ASP 113 113 51848 1 . VAL 114 114 51848 1 . LEU 115 115 51848 1 . ASN 116 116 51848 1 . ARG 117 117 51848 1 . ASN 118 118 51848 1 . LYS 119 119 51848 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 51848 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name entity_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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 616.487 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 51848 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 51848 2 HEM 'Three letter code' 51848 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEM $chem_comp_HEM 51848 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51848 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9823 organism . 'Sus scrofa' pig . . Eukaryota Metazoa Sus scrofa . . . . . . . . . . . . . 51848 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51848 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21[DE3] . . plasmid . . pJExpress414 . . . 51848 1 2 2 $entity_HEM . 'obtained from a vendor' . . . . . . . . . plasmid . . . . . . 51848 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 51848 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; _Chem_comp.Mon_nstd_flag no _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 no _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O SMILES ACDLabs 12.01 51848 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES CACTVS 3.385 51848 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES_CANONICAL CACTVS 3.385 51848 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 51848 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51848 HEM ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; InChI InChI 1.03 51848 HEM KABFMIBPWCXCRK-RGGAHWMASA-L InChIKey InChI 1.03 51848 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-[(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 51848 HEM [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron 'SYSTEMATIC NAME' ACDLabs 12.01 51848 HEM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CHA CHA CHA CHA . C . . N 0 . . . 1 N N . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 51848 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 N N . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 51848 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 N N . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 51848 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 N N . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 51848 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 Y N . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 51848 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 Y N . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 51848 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 Y N . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 51848 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 Y N . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 51848 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 N N . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 51848 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 N N . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 51848 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 N N . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 51848 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 N N . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 51848 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 51848 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 51848 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 N N . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 51848 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 N N . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 51848 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 N N . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 51848 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 N N . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 51848 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 N N . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 51848 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 N N . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 51848 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 N N . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 51848 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 Y N . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 51848 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 Y N . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 51848 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 Y N . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 51848 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 Y N . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 51848 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 N N . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 51848 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 N N . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 51848 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 N N . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 51848 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 N N . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 51848 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 N N . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 51848 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 N N . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 51848 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 N N . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 51848 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 N N . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 51848 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 N N . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 51848 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 N N . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 51848 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 N N . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 51848 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 N N . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 51848 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 N N . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 51848 HEM NA NA NA NA . N . . N 0 . . . 1 Y N . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 51848 HEM NB NB NB NB . N . . N 0 . . . 1 N N . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 51848 HEM NC NC NC NC . N . . N 0 . . . 1 Y N . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 51848 HEM ND ND ND ND . N . . N 0 . . . 1 N N . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 51848 HEM FE FE FE FE . FE . . N 0 . . . 0 N N . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 51848 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 N N . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 51848 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 N N . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 51848 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 N N . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 51848 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 N N . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 51848 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 N N . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 51848 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 N N . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 51848 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 N N . . . . 3.905 . -15.575 . 40.197 . -3.662 -3.862 0.782 50 . 51848 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 N N . . . . 3.268 . -16.991 . 41.102 . -4.024 -2.121 0.869 51 . 51848 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 N N . . . . 5.368 . -18.237 . 40.627 . -3.825 -1.956 -1.597 52 . 51848 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 N N . . . . 6.004 . -16.819 . 39.725 . -3.464 -3.697 -1.684 53 . 51848 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 N N . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 51848 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 N N . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 51848 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 N N . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 51848 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 N N . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 51848 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 N N . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 51848 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 N N . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 51848 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 N N . . . . 0.153 . -25.793 . 33.346 . 6.554 1.949 -0.639 60 . 51848 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 N N . . . . -0.196 . -24.182 . 32.634 . 6.110 3.316 -1.689 61 . 51848 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 N N . . . . 1.472 . -24.846 . 32.578 . 6.362 3.578 0.053 62 . 51848 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 N N . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 51848 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 N N . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 51848 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 N N . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 51848 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 N N . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 51848 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 N N . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 51848 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 N N . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 51848 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 N N . . . . 2.055 . -22.216 . 42.999 . -4.052 1.687 1.738 69 . 51848 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 N N . . . . 2.943 . -20.719 . 42.554 . -3.893 3.459 1.677 70 . 51848 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 N N . . . . 0.767 . -19.646 . 41.835 . -4.262 3.408 -0.775 71 . 51848 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 N N . . . . -0.119 . -21.141 . 42.290 . -4.421 1.636 -0.714 72 . 51848 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 N N . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 51848 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 N N . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 51848 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 N N . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 51848 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 N N 1 . 51848 HEM 2 . DOUB CHA C4D N N 2 . 51848 HEM 3 . SING CHA HHA N N 3 . 51848 HEM 4 . SING CHB C4A N N 4 . 51848 HEM 5 . DOUB CHB C1B N N 5 . 51848 HEM 6 . SING CHB HHB N N 6 . 51848 HEM 7 . SING CHC C4B N N 7 . 51848 HEM 8 . DOUB CHC C1C N N 8 . 51848 HEM 9 . SING CHC HHC N N 9 . 51848 HEM 10 . DOUB CHD C4C N N 10 . 51848 HEM 11 . SING CHD C1D N N 11 . 51848 HEM 12 . SING CHD HHD N N 12 . 51848 HEM 13 . DOUB C1A C2A Y N 13 . 51848 HEM 14 . SING C1A NA Y N 14 . 51848 HEM 15 . SING C2A C3A Y N 15 . 51848 HEM 16 . SING C2A CAA N N 16 . 51848 HEM 17 . DOUB C3A C4A Y N 17 . 51848 HEM 18 . SING C3A CMA N N 18 . 51848 HEM 19 . SING C4A NA Y N 19 . 51848 HEM 20 . SING CMA HMA N N 20 . 51848 HEM 21 . SING CMA HMAA N N 21 . 51848 HEM 22 . SING CMA HMAB N N 22 . 51848 HEM 23 . SING CAA CBA N N 23 . 51848 HEM 24 . SING CAA HAA N N 24 . 51848 HEM 25 . SING CAA HAAA N N 25 . 51848 HEM 26 . SING CBA CGA N N 26 . 51848 HEM 27 . SING CBA HBA N N 27 . 51848 HEM 28 . SING CBA HBAA N N 28 . 51848 HEM 29 . DOUB CGA O1A N N 29 . 51848 HEM 30 . SING CGA O2A N N 30 . 51848 HEM 31 . SING C1B C2B N N 31 . 51848 HEM 32 . SING C1B NB N N 32 . 51848 HEM 33 . DOUB C2B C3B N N 33 . 51848 HEM 34 . SING C2B CMB N N 34 . 51848 HEM 35 . SING C3B C4B N N 35 . 51848 HEM 36 . SING C3B CAB N N 36 . 51848 HEM 37 . DOUB C4B NB N N 37 . 51848 HEM 38 . SING CMB HMB N N 38 . 51848 HEM 39 . SING CMB HMBA N N 39 . 51848 HEM 40 . SING CMB HMBB N N 40 . 51848 HEM 41 . DOUB CAB CBB N N 41 . 51848 HEM 42 . SING CAB HAB N N 42 . 51848 HEM 43 . SING CBB HBB N N 43 . 51848 HEM 44 . SING CBB HBBA N N 44 . 51848 HEM 45 . SING C1C C2C Y N 45 . 51848 HEM 46 . SING C1C NC Y N 46 . 51848 HEM 47 . DOUB C2C C3C Y N 47 . 51848 HEM 48 . SING C2C CMC N N 48 . 51848 HEM 49 . SING C3C C4C Y N 49 . 51848 HEM 50 . SING C3C CAC N N 50 . 51848 HEM 51 . SING C4C NC Y N 51 . 51848 HEM 52 . SING CMC HMC N N 52 . 51848 HEM 53 . SING CMC HMCA N N 53 . 51848 HEM 54 . SING CMC HMCB N N 54 . 51848 HEM 55 . DOUB CAC CBC N N 55 . 51848 HEM 56 . SING CAC HAC N N 56 . 51848 HEM 57 . SING CBC HBC N N 57 . 51848 HEM 58 . SING CBC HBCA N N 58 . 51848 HEM 59 . SING C1D C2D N N 59 . 51848 HEM 60 . DOUB C1D ND N N 60 . 51848 HEM 61 . DOUB C2D C3D N N 61 . 51848 HEM 62 . SING C2D CMD N N 62 . 51848 HEM 63 . SING C3D C4D N N 63 . 51848 HEM 64 . SING C3D CAD N N 64 . 51848 HEM 65 . SING C4D ND N N 65 . 51848 HEM 66 . SING CMD HMD N N 66 . 51848 HEM 67 . SING CMD HMDA N N 67 . 51848 HEM 68 . SING CMD HMDB N N 68 . 51848 HEM 69 . SING CAD CBD N N 69 . 51848 HEM 70 . SING CAD HAD N N 70 . 51848 HEM 71 . SING CAD HADA N N 71 . 51848 HEM 72 . SING CBD CGD N N 72 . 51848 HEM 73 . SING CBD HBD N N 73 . 51848 HEM 74 . SING CBD HBDA N N 74 . 51848 HEM 75 . DOUB CGD O1D N N 75 . 51848 HEM 76 . SING CGD O2D N N 76 . 51848 HEM 77 . SING O2A H2A N N 77 . 51848 HEM 78 . SING O2D H2D N N 78 . 51848 HEM 79 . SING FE NA N N 79 . 51848 HEM 80 . SING FE NB N N 80 . 51848 HEM 81 . SING FE NC N N 81 . 51848 HEM 82 . SING FE ND N N 82 . 51848 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51848 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.3' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cGlbN '[U-13C; U-15N]' . . 1 $entity_1 . . 2 . . mM . . . . 51848 1 2 'potassium phosphate' 'natural abundance' . . . . . . 15 . . mM . . . . 51848 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51848 _Sample_condition_list.ID 1 _Sample_condition_list.Name conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.019 . M 51848 1 pH 6.3 . pH 51848 1 pressure 1 . atm 51848 1 temperature 298 . K 51848 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51848 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51848 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51848 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51848 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51848 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51848 3 'data analysis' . 51848 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51848 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51848 4 'data analysis' . 51848 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 51848 _Software.ID 5 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51848 5 'data analysis' . 51848 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51848 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bru_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51848 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51848 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51848 1 3 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51848 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51848 1 5 '3D HBHA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51848 1 6 '3D HCCH-TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51848 1 7 '3D (H)CCH-TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51848 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51848 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference_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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51848 1 H 1 water protons . . . . ppm 4.77 internal direct 1 . . . . . 51848 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51848 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51848 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name list_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51848 1 2 '3D HNCO' . . . 51848 1 3 '3D CBCA(CO)NH' . . . 51848 1 4 '3D HNCACB' . . . 51848 1 5 '3D HBHA(CO)NH' . . . 51848 1 6 '3D HCCH-TOCSY' . . . 51848 1 7 '3D (H)CCH-TOCSY' . . . 51848 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 51848 1 4 $software_4 . . 51848 1 5 $software_5 . . 51848 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 2 2 SER HA H 1 4.57 0.05 . 1 . . . . . 3 SER HA . 51848 1 2 . 1 . 1 2 2 SER C C 13 174.5 0.3 . 1 . . . . . 3 SER C . 51848 1 3 . 1 . 1 2 2 SER CA C 13 58.1 0.3 . 1 . . . . . 3 SER CA . 51848 1 4 . 1 . 1 2 2 SER CB C 13 64.7 0.3 . 1 . . . . . 3 SER CB . 51848 1 5 . 1 . 1 3 3 LEU H H 1 8.71 0.05 . 1 . . . . . 4 LEU H . 51848 1 6 . 1 . 1 3 3 LEU HA H 1 3.92 0.05 . 1 . . . . . 4 LEU HA . 51848 1 7 . 1 . 1 3 3 LEU C C 13 177 0.3 . 1 . . . . . 4 LEU C . 51848 1 8 . 1 . 1 3 3 LEU CA C 13 58.6 0.3 . 1 . . . . . 4 LEU CA . 51848 1 9 . 1 . 1 3 3 LEU CB C 13 41.6 0.3 . 1 . . . . . 4 LEU CB . 51848 1 10 . 1 . 1 3 3 LEU N N 15 125.2 0.3 . 1 . . . . . 4 LEU N . 51848 1 11 . 1 . 1 4 4 TYR H H 1 7.91 0.05 . 1 . . . . . 5 TYR H . 51848 1 12 . 1 . 1 4 4 TYR HA H 1 4.23 0.05 . 1 . . . . . 5 TYR HA . 51848 1 13 . 1 . 1 4 4 TYR C C 13 178 0.3 . 1 . . . . . 5 TYR C . 51848 1 14 . 1 . 1 4 4 TYR CA C 13 61 0.3 . 1 . . . . . 5 TYR CA . 51848 1 15 . 1 . 1 4 4 TYR CB C 13 38.9 0.3 . 1 . . . . . 5 TYR CB . 51848 1 16 . 1 . 1 4 4 TYR N N 15 118.1 0.3 . 1 . . . . . 5 TYR N . 51848 1 17 . 1 . 1 5 5 GLU H H 1 7.82 0.05 . 1 . . . . . 6 GLU H . 51848 1 18 . 1 . 1 5 5 GLU HA H 1 3.82 0.05 . 1 . . . . . 6 GLU HA . 51848 1 19 . 1 . 1 5 5 GLU C C 13 180.2 0.3 . 1 . . . . . 6 GLU C . 51848 1 20 . 1 . 1 5 5 GLU CA C 13 59.1 0.3 . 1 . . . . . 6 GLU CA . 51848 1 21 . 1 . 1 5 5 GLU CB C 13 29.9 0.3 . 1 . . . . . 6 GLU CB . 51848 1 22 . 1 . 1 5 5 GLU N N 15 116.8 0.3 . 1 . . . . . 6 GLU N . 51848 1 23 . 1 . 1 6 6 ARG H H 1 8.38 0.05 . 1 . . . . . 7 ARG H . 51848 1 24 . 1 . 1 6 6 ARG HA H 1 3.95 0.05 . 1 . . . . . 7 ARG HA . 51848 1 25 . 1 . 1 6 6 ARG C C 13 178.6 0.3 . 1 . . . . . 7 ARG C . 51848 1 26 . 1 . 1 6 6 ARG CA C 13 59.6 0.3 . 1 . . . . . 7 ARG CA . 51848 1 27 . 1 . 1 6 6 ARG CB C 13 31 0.3 . 1 . . . . . 7 ARG CB . 51848 1 28 . 1 . 1 6 6 ARG N N 15 120.5 0.3 . 1 . . . . . 7 ARG N . 51848 1 29 . 1 . 1 7 7 ILE H H 1 8.43 0.05 . 1 . . . . . 8 ILE H . 51848 1 30 . 1 . 1 7 7 ILE HA H 1 4 0.05 . 1 . . . . . 8 ILE HA . 51848 1 31 . 1 . 1 7 7 ILE C C 13 174.5 0.3 . 1 . . . . . 8 ILE C . 51848 1 32 . 1 . 1 7 7 ILE CA C 13 62.5 0.3 . 1 . . . . . 8 ILE CA . 51848 1 33 . 1 . 1 7 7 ILE CB C 13 39.1 0.3 . 1 . . . . . 8 ILE CB . 51848 1 34 . 1 . 1 7 7 ILE N N 15 117.1 0.3 . 1 . . . . . 8 ILE N . 51848 1 35 . 1 . 1 8 8 GLY H H 1 7.1 0.05 . 1 . . . . . 9 GLY H . 51848 1 36 . 1 . 1 8 8 GLY C C 13 175.4 0.3 . 1 . . . . . 9 GLY C . 51848 1 37 . 1 . 1 8 8 GLY CA C 13 44.6 0.3 . 1 . . . . . 9 GLY CA . 51848 1 38 . 1 . 1 8 8 GLY N N 15 104.4 0.3 . 1 . . . . . 9 GLY N . 51848 1 39 . 1 . 1 9 9 GLY H H 1 8.12 0.05 . 1 . . . . . 10 GLY H . 51848 1 40 . 1 . 1 9 9 GLY C C 13 173.3 0.3 . 1 . . . . . 10 GLY C . 51848 1 41 . 1 . 1 9 9 GLY CA C 13 44.9 0.3 . 1 . . . . . 10 GLY CA . 51848 1 42 . 1 . 1 9 9 GLY N N 15 110.8 0.3 . 1 . . . . . 10 GLY N . 51848 1 43 . 1 . 1 10 10 GLU H H 1 8.59 0.05 . 1 . . . . . 11 GLU H . 51848 1 44 . 1 . 1 10 10 GLU HA H 1 3.96 0.05 . 1 . . . . . 11 GLU HA . 51848 1 45 . 1 . 1 10 10 GLU C C 13 178.4 0.3 . 1 . . . . . 11 GLU C . 51848 1 46 . 1 . 1 10 10 GLU CA C 13 59.6 0.3 . 1 . . . . . 11 GLU CA . 51848 1 47 . 1 . 1 10 10 GLU CB C 13 29.5 0.3 . 1 . . . . . 11 GLU CB . 51848 1 48 . 1 . 1 10 10 GLU N N 15 124.1 0.3 . 1 . . . . . 11 GLU N . 51848 1 49 . 1 . 1 11 11 GLU H H 1 8.45 0.05 . 1 . . . . . 12 GLU H . 51848 1 50 . 1 . 1 11 11 GLU HA H 1 4 0.05 . 1 . . . . . 12 GLU HA . 51848 1 51 . 1 . 1 11 11 GLU C C 13 179.2 0.3 . 1 . . . . . 12 GLU C . 51848 1 52 . 1 . 1 11 11 GLU CA C 13 59.7 0.3 . 1 . . . . . 12 GLU CA . 51848 1 53 . 1 . 1 11 11 GLU CB C 13 29.3 0.3 . 1 . . . . . 12 GLU CB . 51848 1 54 . 1 . 1 11 11 GLU N N 15 117 0.3 . 1 . . . . . 12 GLU N . 51848 1 55 . 1 . 1 12 12 ALA H H 1 7.04 0.05 . 1 . . . . . 13 ALA H . 51848 1 56 . 1 . 1 12 12 ALA HA H 1 4.17 0.05 . 1 . . . . . 13 ALA HA . 51848 1 57 . 1 . 1 12 12 ALA C C 13 179.1 0.3 . 1 . . . . . 13 ALA C . 51848 1 58 . 1 . 1 12 12 ALA CA C 13 54.7 0.3 . 1 . . . . . 13 ALA CA . 51848 1 59 . 1 . 1 12 12 ALA CB C 13 18.2 0.3 . 1 . . . . . 13 ALA CB . 51848 1 60 . 1 . 1 12 12 ALA N N 15 122.9 0.3 . 1 . . . . . 13 ALA N . 51848 1 61 . 1 . 1 13 13 VAL H H 1 7.69 0.05 . 1 . . . . . 14 VAL H . 51848 1 62 . 1 . 1 13 13 VAL HA H 1 3.34 0.05 . 1 . . . . . 14 VAL HA . 51848 1 63 . 1 . 1 13 13 VAL C C 13 178.4 0.3 . 1 . . . . . 14 VAL C . 51848 1 64 . 1 . 1 13 13 VAL CA C 13 67.3 0.3 . 1 . . . . . 14 VAL CA . 51848 1 65 . 1 . 1 13 13 VAL CB C 13 31.7 0.3 . 1 . . . . . 14 VAL CB . 51848 1 66 . 1 . 1 13 13 VAL N N 15 116.7 0.3 . 1 . . . . . 14 VAL N . 51848 1 67 . 1 . 1 14 14 GLU H H 1 8.36 0.05 . 1 . . . . . 15 GLU H . 51848 1 68 . 1 . 1 14 14 GLU HA H 1 4.14 0.05 . 1 . . . . . 15 GLU HA . 51848 1 69 . 1 . 1 14 14 GLU C C 13 178.3 0.3 . 1 . . . . . 15 GLU C . 51848 1 70 . 1 . 1 14 14 GLU CA C 13 58.8 0.3 . 1 . . . . . 15 GLU CA . 51848 1 71 . 1 . 1 14 14 GLU CB C 13 29.3 0.3 . 1 . . . . . 15 GLU CB . 51848 1 72 . 1 . 1 14 14 GLU N N 15 116.8 0.3 . 1 . . . . . 15 GLU N . 51848 1 73 . 1 . 1 15 15 ALA H H 1 7.63 0.05 . 1 . . . . . 16 ALA H . 51848 1 74 . 1 . 1 15 15 ALA HA H 1 4.37 0.05 . 1 . . . . . 16 ALA HA . 51848 1 75 . 1 . 1 15 15 ALA C C 13 179.9 0.3 . 1 . . . . . 16 ALA C . 51848 1 76 . 1 . 1 15 15 ALA CA C 13 54.5 0.3 . 1 . . . . . 16 ALA CA . 51848 1 77 . 1 . 1 15 15 ALA CB C 13 18.8 0.3 . 1 . . . . . 16 ALA CB . 51848 1 78 . 1 . 1 15 15 ALA N N 15 119.8 0.3 . 1 . . . . . 16 ALA N . 51848 1 79 . 1 . 1 16 16 VAL H H 1 7.73 0.05 . 1 . . . . . 17 VAL H . 51848 1 80 . 1 . 1 16 16 VAL HA H 1 4.61 0.05 . 1 . . . . . 17 VAL HA . 51848 1 81 . 1 . 1 16 16 VAL C C 13 177.6 0.3 . 1 . . . . . 17 VAL C . 51848 1 82 . 1 . 1 16 16 VAL CA C 13 62.4 0.3 . 1 . . . . . 17 VAL CA . 51848 1 83 . 1 . 1 16 16 VAL CB C 13 33 0.3 . 1 . . . . . 17 VAL CB . 51848 1 84 . 1 . 1 16 16 VAL N N 15 111.1 0.3 . 1 . . . . . 17 VAL N . 51848 1 85 . 1 . 1 17 17 VAL H H 1 8.28 0.05 . 1 . . . . . 18 VAL H . 51848 1 86 . 1 . 1 17 17 VAL HA H 1 4.06 0.05 . 1 . . . . . 18 VAL HA . 51848 1 87 . 1 . 1 17 17 VAL C C 13 176.3 0.3 . 1 . . . . . 18 VAL C . 51848 1 88 . 1 . 1 17 17 VAL CA C 13 67 0.3 . 1 . . . . . 18 VAL CA . 51848 1 89 . 1 . 1 17 17 VAL CB C 13 31.2 0.3 . 1 . . . . . 18 VAL CB . 51848 1 90 . 1 . 1 17 17 VAL N N 15 121.2 0.3 . 1 . . . . . 18 VAL N . 51848 1 91 . 1 . 1 18 18 ASP H H 1 8.62 0.05 . 1 . . . . . 19 ASP H . 51848 1 92 . 1 . 1 18 18 ASP HA H 1 4.92 0.05 . 1 . . . . . 19 ASP HA . 51848 1 93 . 1 . 1 18 18 ASP C C 13 178 0.3 . 1 . . . . . 19 ASP C . 51848 1 94 . 1 . 1 18 18 ASP CA C 13 58.8 0.3 . 1 . . . . . 19 ASP CA . 51848 1 95 . 1 . 1 18 18 ASP CB C 13 40.9 0.3 . 1 . . . . . 19 ASP CB . 51848 1 96 . 1 . 1 18 18 ASP N N 15 120.4 0.3 . 1 . . . . . 19 ASP N . 51848 1 97 . 1 . 1 19 19 ASP H H 1 8.24 0.05 . 1 . . . . . 20 ASP H . 51848 1 98 . 1 . 1 19 19 ASP HA H 1 4.58 0.05 . 1 . . . . . 20 ASP HA . 51848 1 99 . 1 . 1 19 19 ASP C C 13 178.2 0.3 . 1 . . . . . 20 ASP C . 51848 1 100 . 1 . 1 19 19 ASP CA C 13 57.7 0.3 . 1 . . . . . 20 ASP CA . 51848 1 101 . 1 . 1 19 19 ASP CB C 13 41.9 0.3 . 1 . . . . . 20 ASP CB . 51848 1 102 . 1 . 1 19 19 ASP N N 15 120.4 0.3 . 1 . . . . . 20 ASP N . 51848 1 103 . 1 . 1 20 20 PHE H H 1 8.74 0.05 . 1 . . . . . 21 PHE H . 51848 1 104 . 1 . 1 20 20 PHE HA H 1 4.34 0.05 . 1 . . . . . 21 PHE HA . 51848 1 105 . 1 . 1 20 20 PHE C C 13 176.7 0.3 . 1 . . . . . 21 PHE C . 51848 1 106 . 1 . 1 20 20 PHE CA C 13 61.5 0.3 . 1 . . . . . 21 PHE CA . 51848 1 107 . 1 . 1 20 20 PHE CB C 13 40.4 0.3 . 1 . . . . . 21 PHE CB . 51848 1 108 . 1 . 1 20 20 PHE N N 15 119.3 0.3 . 1 . . . . . 21 PHE N . 51848 1 109 . 1 . 1 21 21 TYR H H 1 9.5 0.05 . 1 . . . . . 22 TYR H . 51848 1 110 . 1 . 1 21 21 TYR HA H 1 4.4 0.05 . 1 . . . . . 22 TYR HA . 51848 1 111 . 1 . 1 21 21 TYR C C 13 176.9 0.3 . 1 . . . . . 22 TYR C . 51848 1 112 . 1 . 1 21 21 TYR CA C 13 60.4 0.3 . 1 . . . . . 22 TYR CA . 51848 1 113 . 1 . 1 21 21 TYR CB C 13 38.4 0.3 . 1 . . . . . 22 TYR CB . 51848 1 114 . 1 . 1 21 21 TYR N N 15 119 0.3 . 1 . . . . . 22 TYR N . 51848 1 115 . 1 . 1 22 22 LYS H H 1 8.01 0.05 . 1 . . . . . 23 LYS H . 51848 1 116 . 1 . 1 22 22 LYS HA H 1 3.72 0.05 . 1 . . . . . 23 LYS HA . 51848 1 117 . 1 . 1 22 22 LYS C C 13 179.5 0.3 . 1 . . . . . 23 LYS C . 51848 1 118 . 1 . 1 22 22 LYS CA C 13 59.9 0.3 . 1 . . . . . 23 LYS CA . 51848 1 119 . 1 . 1 22 22 LYS CB C 13 32.4 0.3 . 1 . . . . . 23 LYS CB . 51848 1 120 . 1 . 1 22 22 LYS N N 15 119.4 0.3 . 1 . . . . . 23 LYS N . 51848 1 121 . 1 . 1 23 23 ARG H H 1 7.71 0.05 . 1 . . . . . 24 ARG H . 51848 1 122 . 1 . 1 23 23 ARG HA H 1 3.72 0.05 . 1 . . . . . 24 ARG HA . 51848 1 123 . 1 . 1 23 23 ARG C C 13 178.4 0.3 . 1 . . . . . 24 ARG C . 51848 1 124 . 1 . 1 23 23 ARG CA C 13 59.4 0.3 . 1 . . . . . 24 ARG CA . 51848 1 125 . 1 . 1 23 23 ARG CB C 13 29.8 0.3 . 1 . . . . . 24 ARG CB . 51848 1 126 . 1 . 1 23 23 ARG N N 15 119.3 0.3 . 1 . . . . . 24 ARG N . 51848 1 127 . 1 . 1 24 24 VAL H H 1 7.42 0.05 . 1 . . . . . 25 VAL H . 51848 1 128 . 1 . 1 24 24 VAL HA H 1 2.95 0.05 . 1 . . . . . 25 VAL HA . 51848 1 129 . 1 . 1 24 24 VAL C C 13 177.2 0.3 . 1 . . . . . 25 VAL C . 51848 1 130 . 1 . 1 24 24 VAL CA C 13 66.4 0.3 . 1 . . . . . 25 VAL CA . 51848 1 131 . 1 . 1 24 24 VAL CB C 13 31.4 0.3 . 1 . . . . . 25 VAL CB . 51848 1 132 . 1 . 1 24 24 VAL N N 15 117.6 0.3 . 1 . . . . . 25 VAL N . 51848 1 133 . 1 . 1 25 25 LEU H H 1 7.7 0.05 . 1 . . . . . 26 LEU H . 51848 1 134 . 1 . 1 25 25 LEU HA H 1 3.94 0.05 . 1 . . . . . 26 LEU HA . 51848 1 135 . 1 . 1 25 25 LEU C C 13 177.7 0.3 . 1 . . . . . 26 LEU C . 51848 1 136 . 1 . 1 25 25 LEU CA C 13 56.2 0.3 . 1 . . . . . 26 LEU CA . 51848 1 137 . 1 . 1 25 25 LEU CB C 13 41.5 0.3 . 1 . . . . . 26 LEU CB . 51848 1 138 . 1 . 1 25 25 LEU N N 15 116.7 0.3 . 1 . . . . . 26 LEU N . 51848 1 139 . 1 . 1 26 26 ALA H H 1 7.02 0.05 . 1 . . . . . 27 ALA H . 51848 1 140 . 1 . 1 26 26 ALA HA H 1 4.25 0.05 . 1 . . . . . 27 ALA HA . 51848 1 141 . 1 . 1 26 26 ALA C C 13 176.1 0.3 . 1 . . . . . 27 ALA C . 51848 1 142 . 1 . 1 26 26 ALA CA C 13 51.9 0.3 . 1 . . . . . 27 ALA CA . 51848 1 143 . 1 . 1 26 26 ALA CB C 13 18.8 0.3 . 1 . . . . . 27 ALA CB . 51848 1 144 . 1 . 1 26 26 ALA N N 15 117.7 0.3 . 1 . . . . . 27 ALA N . 51848 1 145 . 1 . 1 27 27 ASP H H 1 7.27 0.05 . 1 . . . . . 28 ASP H . 51848 1 146 . 1 . 1 27 27 ASP HA H 1 4.67 0.05 . 1 . . . . . 28 ASP HA . 51848 1 147 . 1 . 1 27 27 ASP C C 13 176.7 0.3 . 1 . . . . . 28 ASP C . 51848 1 148 . 1 . 1 27 27 ASP CA C 13 52.8 0.3 . 1 . . . . . 28 ASP CA . 51848 1 149 . 1 . 1 27 27 ASP CB C 13 41.7 0.3 . 1 . . . . . 28 ASP CB . 51848 1 150 . 1 . 1 27 27 ASP N N 15 120.3 0.3 . 1 . . . . . 28 ASP N . 51848 1 151 . 1 . 1 28 28 ASP H H 1 8.94 0.05 . 1 . . . . . 29 ASP H . 51848 1 152 . 1 . 1 28 28 ASP HA H 1 4.25 0.05 . 1 . . . . . 29 ASP HA . 51848 1 153 . 1 . 1 28 28 ASP C C 13 176.9 0.3 . 1 . . . . . 29 ASP C . 51848 1 154 . 1 . 1 28 28 ASP CA C 13 56.7 0.3 . 1 . . . . . 29 ASP CA . 51848 1 155 . 1 . 1 28 28 ASP CB C 13 40.2 0.3 . 1 . . . . . 29 ASP CB . 51848 1 156 . 1 . 1 28 28 ASP N N 15 128.5 0.3 . 1 . . . . . 29 ASP N . 51848 1 157 . 1 . 1 29 29 ARG H H 1 8.67 0.05 . 1 . . . . . 30 ARG H . 51848 1 158 . 1 . 1 29 29 ARG HA H 1 4.01 0.05 . 1 . . . . . 30 ARG HA . 51848 1 159 . 1 . 1 29 29 ARG C C 13 177.1 0.3 . 1 . . . . . 30 ARG C . 51848 1 160 . 1 . 1 29 29 ARG CA C 13 57.7 0.3 . 1 . . . . . 30 ARG CA . 51848 1 161 . 1 . 1 29 29 ARG CB C 13 31.1 0.3 . 1 . . . . . 30 ARG CB . 51848 1 162 . 1 . 1 29 29 ARG N N 15 116.5 0.3 . 1 . . . . . 30 ARG N . 51848 1 163 . 1 . 1 30 30 LEU H H 1 7.33 0.05 . 1 . . . . . 31 LEU H . 51848 1 164 . 1 . 1 30 30 LEU HA H 1 4.22 0.05 . 1 . . . . . 31 LEU HA . 51848 1 165 . 1 . 1 30 30 LEU C C 13 176.3 0.3 . 1 . . . . . 31 LEU C . 51848 1 166 . 1 . 1 30 30 LEU CA C 13 53.7 0.3 . 1 . . . . . 31 LEU CA . 51848 1 167 . 1 . 1 30 30 LEU CB C 13 45.2 0.3 . 1 . . . . . 31 LEU CB . 51848 1 168 . 1 . 1 30 30 LEU N N 15 114.4 0.3 . 1 . . . . . 31 LEU N . 51848 1 169 . 1 . 1 31 31 ALA H H 1 8.36 0.05 . 1 . . . . . 32 ALA H . 51848 1 170 . 1 . 1 31 31 ALA CA C 13 57 0.3 . 1 . . . . . 32 ALA CA . 51848 1 171 . 1 . 1 31 31 ALA CB C 13 16.5 0.3 . 1 . . . . . 32 ALA CB . 51848 1 172 . 1 . 1 31 31 ALA N N 15 122.4 0.3 . 1 . . . . . 32 ALA N . 51848 1 173 . 1 . 1 32 32 PRO HA H 1 4.08 0.05 . 1 . . . . . 33 PRO HA . 51848 1 174 . 1 . 1 32 32 PRO C C 13 178.3 0.3 . 1 . . . . . 33 PRO C . 51848 1 175 . 1 . 1 32 32 PRO CA C 13 65.9 0.3 . 1 . . . . . 33 PRO CA . 51848 1 176 . 1 . 1 32 32 PRO CB C 13 30.7 0.3 . 1 . . . . . 33 PRO CB . 51848 1 177 . 1 . 1 33 33 PHE H H 1 6.9 0.05 . 1 . . . . . 34 PHE H . 51848 1 178 . 1 . 1 33 33 PHE HA H 1 3.4 0.05 . 1 . . . . . 34 PHE HA . 51848 1 179 . 1 . 1 33 33 PHE C C 13 175.7 0.3 . 1 . . . . . 34 PHE C . 51848 1 180 . 1 . 1 33 33 PHE CA C 13 59.9 0.3 . 1 . . . . . 34 PHE CA . 51848 1 181 . 1 . 1 33 33 PHE CB C 13 37.6 0.3 . 1 . . . . . 34 PHE CB . 51848 1 182 . 1 . 1 33 33 PHE N N 15 110.9 0.3 . 1 . . . . . 34 PHE N . 51848 1 183 . 1 . 1 34 34 PHE H H 1 7.43 0.05 . 1 . . . . . 35 PHE H . 51848 1 184 . 1 . 1 34 34 PHE HA H 1 4.79 0.05 . 1 . . . . . 35 PHE HA . 51848 1 185 . 1 . 1 34 34 PHE C C 13 175.6 0.3 . 1 . . . . . 35 PHE C . 51848 1 186 . 1 . 1 34 34 PHE CA C 13 57.8 0.3 . 1 . . . . . 35 PHE CA . 51848 1 187 . 1 . 1 34 34 PHE CB C 13 41.3 0.3 . 1 . . . . . 35 PHE CB . 51848 1 188 . 1 . 1 34 34 PHE N N 15 112.9 0.3 . 1 . . . . . 35 PHE N . 51848 1 189 . 1 . 1 35 35 GLU H H 1 7.45 0.05 . 1 . . . . . 36 GLU H . 51848 1 190 . 1 . 1 35 35 GLU HA H 1 4.2 0.05 . 1 . . . . . 36 GLU HA . 51848 1 191 . 1 . 1 35 35 GLU C C 13 177.1 0.3 . 1 . . . . . 36 GLU C . 51848 1 192 . 1 . 1 35 35 GLU CA C 13 58.4 0.3 . 1 . . . . . 36 GLU CA . 51848 1 193 . 1 . 1 35 35 GLU CB C 13 29.6 0.3 . 1 . . . . . 36 GLU CB . 51848 1 194 . 1 . 1 35 35 GLU N N 15 121.4 0.3 . 1 . . . . . 36 GLU N . 51848 1 195 . 1 . 1 36 36 GLY H H 1 8.83 0.05 . 1 . . . . . 37 GLY H . 51848 1 196 . 1 . 1 36 36 GLY C C 13 174.4 0.3 . 1 . . . . . 37 GLY C . 51848 1 197 . 1 . 1 36 36 GLY CA C 13 45.3 0.3 . 1 . . . . . 37 GLY CA . 51848 1 198 . 1 . 1 36 36 GLY N N 15 111.4 0.3 . 1 . . . . . 37 GLY N . 51848 1 199 . 1 . 1 37 37 THR H H 1 8 0.05 . 1 . . . . . 38 THR H . 51848 1 200 . 1 . 1 37 37 THR C C 13 174.5 0.3 . 1 . . . . . 38 THR C . 51848 1 201 . 1 . 1 37 37 THR CA C 13 61.8 0.3 . 1 . . . . . 38 THR CA . 51848 1 202 . 1 . 1 37 37 THR CB C 13 70.8 0.3 . 1 . . . . . 38 THR CB . 51848 1 203 . 1 . 1 37 37 THR N N 15 115 0.3 . 1 . . . . . 38 THR N . 51848 1 204 . 1 . 1 38 38 ASP H H 1 8.82 0.05 . 1 . . . . . 39 ASP H . 51848 1 205 . 1 . 1 38 38 ASP HA H 1 4.81 0.05 . 1 . . . . . 39 ASP HA . 51848 1 206 . 1 . 1 38 38 ASP C C 13 177 0.3 . 1 . . . . . 39 ASP C . 51848 1 207 . 1 . 1 38 38 ASP CA C 13 54.4 0.3 . 1 . . . . . 39 ASP CA . 51848 1 208 . 1 . 1 38 38 ASP CB C 13 42.1 0.3 . 1 . . . . . 39 ASP CB . 51848 1 209 . 1 . 1 38 38 ASP N N 15 124.8 0.3 . 1 . . . . . 39 ASP N . 51848 1 210 . 1 . 1 39 39 MET H H 1 9.04 0.05 . 1 . . . . . 40 MET H . 51848 1 211 . 1 . 1 39 39 MET HA H 1 4.55 0.05 . 1 . . . . . 40 MET HA . 51848 1 212 . 1 . 1 39 39 MET C C 13 178.7 0.3 . 1 . . . . . 40 MET C . 51848 1 213 . 1 . 1 39 39 MET CA C 13 59.7 0.3 . 1 . . . . . 40 MET CA . 51848 1 214 . 1 . 1 39 39 MET CB C 13 32.4 0.3 . 1 . . . . . 40 MET CB . 51848 1 215 . 1 . 1 39 39 MET N N 15 122.4 0.3 . 1 . . . . . 40 MET N . 51848 1 216 . 1 . 1 40 40 GLU H H 1 8.96 0.05 . 1 . . . . . 41 GLU H . 51848 1 217 . 1 . 1 40 40 GLU HA H 1 4.41 0.05 . 1 . . . . . 41 GLU HA . 51848 1 218 . 1 . 1 40 40 GLU C C 13 180.4 0.3 . 1 . . . . . 41 GLU C . 51848 1 219 . 1 . 1 40 40 GLU CA C 13 60.2 0.3 . 1 . . . . . 41 GLU CA . 51848 1 220 . 1 . 1 40 40 GLU CB C 13 29.1 0.3 . 1 . . . . . 41 GLU CB . 51848 1 221 . 1 . 1 40 40 GLU N N 15 119.8 0.3 . 1 . . . . . 41 GLU N . 51848 1 222 . 1 . 1 41 41 ARG H H 1 8.49 0.05 . 1 . . . . . 42 ARG H . 51848 1 223 . 1 . 1 41 41 ARG HA H 1 4.82 0.05 . 1 . . . . . 42 ARG HA . 51848 1 224 . 1 . 1 41 41 ARG C C 13 181 0.3 . 1 . . . . . 42 ARG C . 51848 1 225 . 1 . 1 41 41 ARG CA C 13 59.7 0.3 . 1 . . . . . 42 ARG CA . 51848 1 226 . 1 . 1 41 41 ARG CB C 13 30.7 0.3 . 1 . . . . . 42 ARG CB . 51848 1 227 . 1 . 1 41 41 ARG N N 15 122.2 0.3 . 1 . . . . . 42 ARG N . 51848 1 228 . 1 . 1 42 42 GLN H H 1 9.26 0.05 . 1 . . . . . 43 GLN H . 51848 1 229 . 1 . 1 42 42 GLN HA H 1 6.03 0.05 . 1 . . . . . 43 GLN HA . 51848 1 230 . 1 . 1 42 42 GLN C C 13 180.2 0.3 . 1 . . . . . 43 GLN C . 51848 1 231 . 1 . 1 42 42 GLN CA C 13 61.2 0.3 . 1 . . . . . 43 GLN CA . 51848 1 232 . 1 . 1 42 42 GLN CB C 13 30.2 0.3 . 1 . . . . . 43 GLN CB . 51848 1 233 . 1 . 1 42 42 GLN N N 15 122 0.3 . 1 . . . . . 43 GLN N . 51848 1 234 . 1 . 1 43 43 ARG H H 1 9.27 0.05 . 1 . . . . . 44 ARG H . 51848 1 235 . 1 . 1 43 43 ARG HA H 1 4.45 0.05 . 1 . . . . . 44 ARG HA . 51848 1 236 . 1 . 1 43 43 ARG C C 13 179.5 0.3 . 1 . . . . . 44 ARG C . 51848 1 237 . 1 . 1 43 43 ARG CA C 13 61.6 0.3 . 1 . . . . . 44 ARG CA . 51848 1 238 . 1 . 1 43 43 ARG CB C 13 30.4 0.3 . 1 . . . . . 44 ARG CB . 51848 1 239 . 1 . 1 43 43 ARG N N 15 122 0.3 . 1 . . . . . 44 ARG N . 51848 1 240 . 1 . 1 44 44 ALA H H 1 9.07 0.05 . 1 . . . . . 45 ALA H . 51848 1 241 . 1 . 1 44 44 ALA HA H 1 4.95 0.05 . 1 . . . . . 45 ALA HA . 51848 1 242 . 1 . 1 44 44 ALA C C 13 182.8 0.3 . 1 . . . . . 45 ALA C . 51848 1 243 . 1 . 1 44 44 ALA CA C 13 56.2 0.3 . 1 . . . . . 45 ALA CA . 51848 1 244 . 1 . 1 44 44 ALA CB C 13 18.7 0.3 . 1 . . . . . 45 ALA CB . 51848 1 245 . 1 . 1 44 44 ALA N N 15 122 0.3 . 1 . . . . . 45 ALA N . 51848 1 246 . 1 . 1 45 45 HIS H H 1 10.76 0.05 . 1 . . . . . 46 HIS H . 51848 1 247 . 1 . 1 45 45 HIS HA H 1 7.86 0.05 . 1 . . . . . 46 HIS HA . 51848 1 248 . 1 . 1 45 45 HIS C C 13 181.4 0.3 . 1 . . . . . 46 HIS C . 51848 1 249 . 1 . 1 45 45 HIS CA C 13 82 0.3 . 1 . . . . . 46 HIS CA . 51848 1 250 . 1 . 1 45 45 HIS CB C 13 26.3 0.3 . 1 . . . . . 46 HIS CB . 51848 1 251 . 1 . 1 45 45 HIS N N 15 122.2 0.3 . 1 . . . . . 46 HIS N . 51848 1 252 . 1 . 1 46 46 GLN H H 1 10.77 0.05 . 1 . . . . . 47 GLN H . 51848 1 253 . 1 . 1 46 46 GLN HA H 1 7.34 0.05 . 1 . . . . . 47 GLN HA . 51848 1 254 . 1 . 1 46 46 GLN C C 13 179.6 0.3 . 1 . . . . . 47 GLN C . 51848 1 255 . 1 . 1 46 46 GLN CA C 13 59.1 0.3 . 1 . . . . . 47 GLN CA . 51848 1 256 . 1 . 1 46 46 GLN CB C 13 28.5 0.3 . 1 . . . . . 47 GLN CB . 51848 1 257 . 1 . 1 46 46 GLN N N 15 120.6 0.3 . 1 . . . . . 47 GLN N . 51848 1 258 . 1 . 1 47 47 LYS H H 1 9.94 0.05 . 1 . . . . . 48 LYS H . 51848 1 259 . 1 . 1 47 47 LYS HA H 1 4.33 0.05 . 1 . . . . . 48 LYS HA . 51848 1 260 . 1 . 1 47 47 LYS C C 13 179.2 0.3 . 1 . . . . . 48 LYS C . 51848 1 261 . 1 . 1 47 47 LYS CA C 13 61.3 0.3 . 1 . . . . . 48 LYS CA . 51848 1 262 . 1 . 1 47 47 LYS CB C 13 33 0.3 . 1 . . . . . 48 LYS CB . 51848 1 263 . 1 . 1 47 47 LYS N N 15 121.4 0.3 . 1 . . . . . 48 LYS N . 51848 1 264 . 1 . 1 48 48 ALA H H 1 9.18 0.05 . 1 . . . . . 49 ALA H . 51848 1 265 . 1 . 1 48 48 ALA HA H 1 4.11 0.05 . 1 . . . . . 49 ALA HA . 51848 1 266 . 1 . 1 48 48 ALA C C 13 179.7 0.3 . 1 . . . . . 49 ALA C . 51848 1 267 . 1 . 1 48 48 ALA CA C 13 55.7 0.3 . 1 . . . . . 49 ALA CA . 51848 1 268 . 1 . 1 48 48 ALA CB C 13 17.4 0.3 . 1 . . . . . 49 ALA CB . 51848 1 269 . 1 . 1 48 48 ALA N N 15 125.5 0.3 . 1 . . . . . 49 ALA N . 51848 1 270 . 1 . 1 49 49 PHE H H 1 9.31 0.05 . 1 . . . . . 50 PHE H . 51848 1 271 . 1 . 1 49 49 PHE HA H 1 4.01 0.05 . 1 . . . . . 50 PHE HA . 51848 1 272 . 1 . 1 49 49 PHE C C 13 176.2 0.3 . 1 . . . . . 50 PHE C . 51848 1 273 . 1 . 1 49 49 PHE CA C 13 61.3 0.3 . 1 . . . . . 50 PHE CA . 51848 1 274 . 1 . 1 49 49 PHE CB C 13 39 0.3 . 1 . . . . . 50 PHE CB . 51848 1 275 . 1 . 1 49 49 PHE N N 15 118.8 0.3 . 1 . . . . . 50 PHE N . 51848 1 276 . 1 . 1 50 50 LEU H H 1 8.86 0.05 . 1 . . . . . 51 LEU H . 51848 1 277 . 1 . 1 50 50 LEU HA H 1 3.41 0.05 . 1 . . . . . 51 LEU HA . 51848 1 278 . 1 . 1 50 50 LEU C C 13 177.3 0.3 . 1 . . . . . 51 LEU C . 51848 1 279 . 1 . 1 50 50 LEU CA C 13 57.9 0.3 . 1 . . . . . 51 LEU CA . 51848 1 280 . 1 . 1 50 50 LEU CB C 13 43.1 0.3 . 1 . . . . . 51 LEU CB . 51848 1 281 . 1 . 1 50 50 LEU N N 15 118.8 0.3 . 1 . . . . . 51 LEU N . 51848 1 282 . 1 . 1 51 51 THR H H 1 8.22 0.05 . 1 . . . . . 52 THR H . 51848 1 283 . 1 . 1 51 51 THR C C 13 175.1 0.3 . 1 . . . . . 52 THR C . 51848 1 284 . 1 . 1 51 51 THR CA C 13 68.3 0.3 . 1 . . . . . 52 THR CA . 51848 1 285 . 1 . 1 51 51 THR N N 15 113.5 0.3 . 1 . . . . . 52 THR N . 51848 1 286 . 1 . 1 52 52 ALA H H 1 7.33 0.05 . 1 . . . . . 53 ALA H . 51848 1 287 . 1 . 1 52 52 ALA HA H 1 3.64 0.05 . 1 . . . . . 53 ALA HA . 51848 1 288 . 1 . 1 52 52 ALA C C 13 180.5 0.3 . 1 . . . . . 53 ALA C . 51848 1 289 . 1 . 1 52 52 ALA CA C 13 54.4 0.3 . 1 . . . . . 53 ALA CA . 51848 1 290 . 1 . 1 52 52 ALA CB C 13 18.9 0.3 . 1 . . . . . 53 ALA CB . 51848 1 291 . 1 . 1 52 52 ALA N N 15 121.4 0.3 . 1 . . . . . 53 ALA N . 51848 1 292 . 1 . 1 53 53 ALA H H 1 8.31 0.05 . 1 . . . . . 54 ALA H . 51848 1 293 . 1 . 1 53 53 ALA HA H 1 3.5 0.05 . 1 . . . . . 54 ALA HA . 51848 1 294 . 1 . 1 53 53 ALA C C 13 173.9 0.3 . 1 . . . . . 54 ALA C . 51848 1 295 . 1 . 1 53 53 ALA CA C 13 54.5 0.3 . 1 . . . . . 54 ALA CA . 51848 1 296 . 1 . 1 53 53 ALA CB C 13 17.6 0.3 . 1 . . . . . 54 ALA CB . 51848 1 297 . 1 . 1 53 53 ALA N N 15 121 0.3 . 1 . . . . . 54 ALA N . 51848 1 298 . 1 . 1 54 54 LEU H H 1 7.05 0.05 . 1 . . . . . 55 LEU H . 51848 1 299 . 1 . 1 54 54 LEU HA H 1 4.19 0.05 . 1 . . . . . 55 LEU HA . 51848 1 300 . 1 . 1 54 54 LEU C C 13 175.9 0.3 . 1 . . . . . 55 LEU C . 51848 1 301 . 1 . 1 54 54 LEU CA C 13 54.1 0.3 . 1 . . . . . 55 LEU CA . 51848 1 302 . 1 . 1 54 54 LEU CB C 13 40.4 0.3 . 1 . . . . . 55 LEU CB . 51848 1 303 . 1 . 1 54 54 LEU N N 15 110 0.3 . 1 . . . . . 55 LEU N . 51848 1 304 . 1 . 1 55 55 GLY H H 1 7.64 0.05 . 1 . . . . . 56 GLY H . 51848 1 305 . 1 . 1 55 55 GLY C C 13 176.5 0.3 . 1 . . . . . 56 GLY C . 51848 1 306 . 1 . 1 55 55 GLY CA C 13 45.7 0.3 . 1 . . . . . 56 GLY CA . 51848 1 307 . 1 . 1 55 55 GLY N N 15 103.3 0.3 . 1 . . . . . 56 GLY N . 51848 1 308 . 1 . 1 56 56 GLY H H 1 8.3 0.05 . 1 . . . . . 57 GLY H . 51848 1 309 . 1 . 1 56 56 GLY CA C 13 43.4 0.3 . 1 . . . . . 57 GLY CA . 51848 1 310 . 1 . 1 56 56 GLY N N 15 109.3 0.3 . 1 . . . . . 57 GLY N . 51848 1 311 . 1 . 1 64 64 ASP C C 13 179 0.3 . 1 . . . . . 65 ASP C . 51848 1 312 . 1 . 1 65 65 MET H H 1 8.81 0.05 . 1 . . . . . 66 MET H . 51848 1 313 . 1 . 1 65 65 MET HA H 1 5.56 0.05 . 1 . . . . . 66 MET HA . 51848 1 314 . 1 . 1 65 65 MET C C 13 181.2 0.3 . 1 . . . . . 66 MET C . 51848 1 315 . 1 . 1 65 65 MET CA C 13 59.8 0.3 . 1 . . . . . 66 MET CA . 51848 1 316 . 1 . 1 65 65 MET CB C 13 35.8 0.3 . 1 . . . . . 66 MET CB . 51848 1 317 . 1 . 1 65 65 MET N N 15 119.5 0.3 . 1 . . . . . 66 MET N . 51848 1 318 . 1 . 1 66 66 ARG H H 1 9.72 0.05 . 1 . . . . . 67 ARG H . 51848 1 319 . 1 . 1 66 66 ARG HA H 1 6.45 0.05 . 1 . . . . . 67 ARG HA . 51848 1 320 . 1 . 1 66 66 ARG C C 13 181.3 0.3 . 1 . . . . . 67 ARG C . 51848 1 321 . 1 . 1 66 66 ARG CA C 13 61.5 0.3 . 1 . . . . . 67 ARG CA . 51848 1 322 . 1 . 1 66 66 ARG CB C 13 31 0.3 . 1 . . . . . 67 ARG CB . 51848 1 323 . 1 . 1 66 66 ARG N N 15 125.3 0.3 . 1 . . . . . 67 ARG N . 51848 1 324 . 1 . 1 67 67 GLU H H 1 9.31 0.05 . 1 . . . . . 68 GLU H . 51848 1 325 . 1 . 1 67 67 GLU HA H 1 4.8 0.05 . 1 . . . . . 68 GLU HA . 51848 1 326 . 1 . 1 67 67 GLU C C 13 180.4 0.3 . 1 . . . . . 68 GLU C . 51848 1 327 . 1 . 1 67 67 GLU CA C 13 60.1 0.3 . 1 . . . . . 68 GLU CA . 51848 1 328 . 1 . 1 67 67 GLU CB C 13 29.8 0.3 . 1 . . . . . 68 GLU CB . 51848 1 329 . 1 . 1 67 67 GLU N N 15 120.9 0.3 . 1 . . . . . 68 GLU N . 51848 1 330 . 1 . 1 68 68 ALA H H 1 9.27 0.05 . 1 . . . . . 69 ALA H . 51848 1 331 . 1 . 1 68 68 ALA HA H 1 3.96 0.05 . 1 . . . . . 69 ALA HA . 51848 1 332 . 1 . 1 68 68 ALA C C 13 179.6 0.3 . 1 . . . . . 69 ALA C . 51848 1 333 . 1 . 1 68 68 ALA CA C 13 54.5 0.3 . 1 . . . . . 69 ALA CA . 51848 1 334 . 1 . 1 68 68 ALA CB C 13 17.4 0.3 . 1 . . . . . 69 ALA CB . 51848 1 335 . 1 . 1 68 68 ALA N N 15 119.4 0.3 . 1 . . . . . 69 ALA N . 51848 1 336 . 1 . 1 69 69 HIS H H 1 10.56 0.05 . 1 . . . . . 70 HIS H . 51848 1 337 . 1 . 1 69 69 HIS HA H 1 7.45 0.05 . 1 . . . . . 70 HIS HA . 51848 1 338 . 1 . 1 69 69 HIS C C 13 175.7 0.3 . 1 . . . . . 70 HIS C . 51848 1 339 . 1 . 1 69 69 HIS CA C 13 71 0.3 . 1 . . . . . 70 HIS CA . 51848 1 340 . 1 . 1 69 69 HIS CB C 13 25.1 0.3 . 1 . . . . . 70 HIS CB . 51848 1 341 . 1 . 1 69 69 HIS N N 15 113.6 0.3 . 1 . . . . . 70 HIS N . 51848 1 342 . 1 . 1 70 70 ALA H H 1 8.86 0.05 . 1 . . . . . 71 ALA H . 51848 1 343 . 1 . 1 70 70 ALA HA H 1 5.25 0.05 . 1 . . . . . 71 ALA HA . 51848 1 344 . 1 . 1 70 70 ALA C C 13 179.5 0.3 . 1 . . . . . 71 ALA C . 51848 1 345 . 1 . 1 70 70 ALA CA C 13 55.5 0.3 . 1 . . . . . 71 ALA CA . 51848 1 346 . 1 . 1 70 70 ALA CB C 13 19.1 0.3 . 1 . . . . . 71 ALA CB . 51848 1 347 . 1 . 1 70 70 ALA N N 15 128 0.3 . 1 . . . . . 71 ALA N . 51848 1 348 . 1 . 1 71 71 GLY H H 1 9.47 0.05 . 1 . . . . . 72 GLY H . 51848 1 349 . 1 . 1 71 71 GLY C C 13 175.4 0.3 . 1 . . . . . 72 GLY C . 51848 1 350 . 1 . 1 71 71 GLY CA C 13 45.8 0.3 . 1 . . . . . 72 GLY CA . 51848 1 351 . 1 . 1 71 71 GLY N N 15 109.4 0.3 . 1 . . . . . 72 GLY N . 51848 1 352 . 1 . 1 72 72 LEU H H 1 7.96 0.05 . 1 . . . . . 73 LEU H . 51848 1 353 . 1 . 1 72 72 LEU HA H 1 4.21 0.05 . 1 . . . . . 73 LEU HA . 51848 1 354 . 1 . 1 72 72 LEU C C 13 177.6 0.3 . 1 . . . . . 73 LEU C . 51848 1 355 . 1 . 1 72 72 LEU CA C 13 55.5 0.3 . 1 . . . . . 73 LEU CA . 51848 1 356 . 1 . 1 72 72 LEU CB C 13 43.4 0.3 . 1 . . . . . 73 LEU CB . 51848 1 357 . 1 . 1 72 72 LEU N N 15 118 0.3 . 1 . . . . . 73 LEU N . 51848 1 358 . 1 . 1 73 73 GLY H H 1 8.76 0.05 . 1 . . . . . 74 GLY H . 51848 1 359 . 1 . 1 73 73 GLY C C 13 174.7 0.3 . 1 . . . . . 74 GLY C . 51848 1 360 . 1 . 1 73 73 GLY CA C 13 46.3 0.3 . 1 . . . . . 74 GLY CA . 51848 1 361 . 1 . 1 73 73 GLY N N 15 108.2 0.3 . 1 . . . . . 74 GLY N . 51848 1 362 . 1 . 1 74 74 ILE H H 1 7.82 0.05 . 1 . . . . . 75 ILE H . 51848 1 363 . 1 . 1 74 74 ILE HA H 1 3.89 0.05 . 1 . . . . . 75 ILE HA . 51848 1 364 . 1 . 1 74 74 ILE C C 13 176.6 0.3 . 1 . . . . . 75 ILE C . 51848 1 365 . 1 . 1 74 74 ILE CA C 13 61.5 0.3 . 1 . . . . . 75 ILE CA . 51848 1 366 . 1 . 1 74 74 ILE CB C 13 38.1 0.3 . 1 . . . . . 75 ILE CB . 51848 1 367 . 1 . 1 74 74 ILE N N 15 120 0.3 . 1 . . . . . 75 ILE N . 51848 1 368 . 1 . 1 75 75 THR H H 1 10.96 0.05 . 1 . . . . . 76 THR H . 51848 1 369 . 1 . 1 75 75 THR HA H 1 4.66 0.05 . 1 . . . . . 76 THR HA . 51848 1 370 . 1 . 1 75 75 THR C C 13 176.2 0.3 . 1 . . . . . 76 THR C . 51848 1 371 . 1 . 1 75 75 THR CA C 13 60.2 0.3 . 1 . . . . . 76 THR CA . 51848 1 372 . 1 . 1 75 75 THR CB C 13 72.8 0.3 . 1 . . . . . 76 THR CB . 51848 1 373 . 1 . 1 75 75 THR N N 15 122.8 0.3 . 1 . . . . . 76 THR N . 51848 1 374 . 1 . 1 76 76 ASP H H 1 8.83 0.05 . 1 . . . . . 77 ASP H . 51848 1 375 . 1 . 1 76 76 ASP HA H 1 4.12 0.05 . 1 . . . . . 77 ASP HA . 51848 1 376 . 1 . 1 76 76 ASP C C 13 177.7 0.3 . 1 . . . . . 77 ASP C . 51848 1 377 . 1 . 1 76 76 ASP CA C 13 58.4 0.3 . 1 . . . . . 77 ASP CA . 51848 1 378 . 1 . 1 76 76 ASP CB C 13 41.3 0.3 . 1 . . . . . 77 ASP CB . 51848 1 379 . 1 . 1 76 76 ASP N N 15 119.3 0.3 . 1 . . . . . 77 ASP N . 51848 1 380 . 1 . 1 77 77 GLU H H 1 8.19 0.05 . 1 . . . . . 78 GLU H . 51848 1 381 . 1 . 1 77 77 GLU HA H 1 3.85 0.05 . 1 . . . . . 78 GLU HA . 51848 1 382 . 1 . 1 77 77 GLU C C 13 179 0.3 . 1 . . . . . 78 GLU C . 51848 1 383 . 1 . 1 77 77 GLU CA C 13 59.2 0.3 . 1 . . . . . 78 GLU CA . 51848 1 384 . 1 . 1 77 77 GLU CB C 13 28.9 0.3 . 1 . . . . . 78 GLU CB . 51848 1 385 . 1 . 1 77 77 GLU N N 15 118.3 0.3 . 1 . . . . . 78 GLU N . 51848 1 386 . 1 . 1 78 78 HIS H H 1 7.01 0.05 . 1 . . . . . 79 HIS H . 51848 1 387 . 1 . 1 78 78 HIS HA H 1 3.63 0.05 . 1 . . . . . 79 HIS HA . 51848 1 388 . 1 . 1 78 78 HIS C C 13 177.4 0.3 . 1 . . . . . 79 HIS C . 51848 1 389 . 1 . 1 78 78 HIS CA C 13 60.3 0.3 . 1 . . . . . 79 HIS CA . 51848 1 390 . 1 . 1 78 78 HIS CB C 13 31 0.3 . 1 . . . . . 79 HIS CB . 51848 1 391 . 1 . 1 78 78 HIS N N 15 118.6 0.3 . 1 . . . . . 79 HIS N . 51848 1 392 . 1 . 1 79 79 PHE H H 1 7.24 0.05 . 1 . . . . . 80 PHE H . 51848 1 393 . 1 . 1 79 79 PHE HA H 1 3.16 0.05 . 1 . . . . . 80 PHE HA . 51848 1 394 . 1 . 1 79 79 PHE C C 13 177 0.3 . 1 . . . . . 80 PHE C . 51848 1 395 . 1 . 1 79 79 PHE CA C 13 62.3 0.3 . 1 . . . . . 80 PHE CA . 51848 1 396 . 1 . 1 79 79 PHE CB C 13 39.1 0.3 . 1 . . . . . 80 PHE CB . 51848 1 397 . 1 . 1 79 79 PHE N N 15 117.9 0.3 . 1 . . . . . 80 PHE N . 51848 1 398 . 1 . 1 80 80 ASP H H 1 8.31 0.05 . 1 . . . . . 81 ASP H . 51848 1 399 . 1 . 1 80 80 ASP HA H 1 4.12 0.05 . 1 . . . . . 81 ASP HA . 51848 1 400 . 1 . 1 80 80 ASP C C 13 178.5 0.3 . 1 . . . . . 81 ASP C . 51848 1 401 . 1 . 1 80 80 ASP CA C 13 57.3 0.3 . 1 . . . . . 81 ASP CA . 51848 1 402 . 1 . 1 80 80 ASP CB C 13 39.3 0.3 . 1 . . . . . 81 ASP CB . 51848 1 403 . 1 . 1 80 80 ASP N N 15 120.2 0.3 . 1 . . . . . 81 ASP N . 51848 1 404 . 1 . 1 81 81 ALA H H 1 7.38 0.05 . 1 . . . . . 82 ALA H . 51848 1 405 . 1 . 1 81 81 ALA HA H 1 3.79 0.05 . 1 . . . . . 82 ALA HA . 51848 1 406 . 1 . 1 81 81 ALA C C 13 178.2 0.3 . 1 . . . . . 82 ALA C . 51848 1 407 . 1 . 1 81 81 ALA CA C 13 55 0.3 . 1 . . . . . 82 ALA CA . 51848 1 408 . 1 . 1 81 81 ALA CB C 13 17.2 0.3 . 1 . . . . . 82 ALA CB . 51848 1 409 . 1 . 1 81 81 ALA N N 15 122 0.3 . 1 . . . . . 82 ALA N . 51848 1 410 . 1 . 1 82 82 VAL H H 1 7.35 0.05 . 1 . . . . . 83 VAL H . 51848 1 411 . 1 . 1 82 82 VAL HA H 1 3.14 0.05 . 1 . . . . . 83 VAL HA . 51848 1 412 . 1 . 1 82 82 VAL C C 13 177.2 0.3 . 1 . . . . . 83 VAL C . 51848 1 413 . 1 . 1 82 82 VAL CA C 13 66.7 0.3 . 1 . . . . . 83 VAL CA . 51848 1 414 . 1 . 1 82 82 VAL CB C 13 30.4 0.3 . 1 . . . . . 83 VAL CB . 51848 1 415 . 1 . 1 82 82 VAL N N 15 115.4 0.3 . 1 . . . . . 83 VAL N . 51848 1 416 . 1 . 1 83 83 ALA H H 1 7.87 0.05 . 1 . . . . . 84 ALA H . 51848 1 417 . 1 . 1 83 83 ALA HA H 1 3.73 0.05 . 1 . . . . . 84 ALA HA . 51848 1 418 . 1 . 1 83 83 ALA C C 13 178.6 0.3 . 1 . . . . . 84 ALA C . 51848 1 419 . 1 . 1 83 83 ALA CA C 13 55.5 0.3 . 1 . . . . . 84 ALA CA . 51848 1 420 . 1 . 1 83 83 ALA CB C 13 17.4 0.3 . 1 . . . . . 84 ALA CB . 51848 1 421 . 1 . 1 83 83 ALA N N 15 121.8 0.3 . 1 . . . . . 84 ALA N . 51848 1 422 . 1 . 1 84 84 GLU H H 1 7.57 0.05 . 1 . . . . . 85 GLU H . 51848 1 423 . 1 . 1 84 84 GLU HA H 1 3.8 0.05 . 1 . . . . . 85 GLU HA . 51848 1 424 . 1 . 1 84 84 GLU C C 13 180 0.3 . 1 . . . . . 85 GLU C . 51848 1 425 . 1 . 1 84 84 GLU CA C 13 59.5 0.3 . 1 . . . . . 85 GLU CA . 51848 1 426 . 1 . 1 84 84 GLU CB C 13 28.9 0.3 . 1 . . . . . 85 GLU CB . 51848 1 427 . 1 . 1 84 84 GLU N N 15 118.2 0.3 . 1 . . . . . 85 GLU N . 51848 1 428 . 1 . 1 85 85 HIS H H 1 7.3 0.05 . 1 . . . . . 86 HIS H . 51848 1 429 . 1 . 1 85 85 HIS HA H 1 4.69 0.05 . 1 . . . . . 86 HIS HA . 51848 1 430 . 1 . 1 85 85 HIS C C 13 178.6 0.3 . 1 . . . . . 86 HIS C . 51848 1 431 . 1 . 1 85 85 HIS CA C 13 58.8 0.3 . 1 . . . . . 86 HIS CA . 51848 1 432 . 1 . 1 85 85 HIS CB C 13 30.9 0.3 . 1 . . . . . 86 HIS CB . 51848 1 433 . 1 . 1 85 85 HIS N N 15 118.2 0.3 . 1 . . . . . 86 HIS N . 51848 1 434 . 1 . 1 86 86 LEU H H 1 8.63 0.05 . 1 . . . . . 87 LEU H . 51848 1 435 . 1 . 1 86 86 LEU HA H 1 3.99 0.05 . 1 . . . . . 87 LEU HA . 51848 1 436 . 1 . 1 86 86 LEU C C 13 177.7 0.3 . 1 . . . . . 87 LEU C . 51848 1 437 . 1 . 1 86 86 LEU CA C 13 58.3 0.3 . 1 . . . . . 87 LEU CA . 51848 1 438 . 1 . 1 86 86 LEU CB C 13 42.2 0.3 . 1 . . . . . 87 LEU CB . 51848 1 439 . 1 . 1 86 86 LEU N N 15 123.4 0.3 . 1 . . . . . 87 LEU N . 51848 1 440 . 1 . 1 87 87 VAL H H 1 8.55 0.05 . 1 . . . . . 88 VAL H . 51848 1 441 . 1 . 1 87 87 VAL HA H 1 3.37 0.05 . 1 . . . . . 88 VAL HA . 51848 1 442 . 1 . 1 87 87 VAL C C 13 177.5 0.3 . 1 . . . . . 88 VAL C . 51848 1 443 . 1 . 1 87 87 VAL CA C 13 67.7 0.3 . 1 . . . . . 88 VAL CA . 51848 1 444 . 1 . 1 87 87 VAL CB C 13 31.5 0.3 . 1 . . . . . 88 VAL CB . 51848 1 445 . 1 . 1 87 87 VAL N N 15 119 0.3 . 1 . . . . . 88 VAL N . 51848 1 446 . 1 . 1 88 88 ALA H H 1 7.85 0.05 . 1 . . . . . 89 ALA H . 51848 1 447 . 1 . 1 88 88 ALA HA H 1 4.1 0.05 . 1 . . . . . 89 ALA HA . 51848 1 448 . 1 . 1 88 88 ALA C C 13 180.9 0.3 . 1 . . . . . 89 ALA C . 51848 1 449 . 1 . 1 88 88 ALA CA C 13 55.7 0.3 . 1 . . . . . 89 ALA CA . 51848 1 450 . 1 . 1 88 88 ALA CB C 13 18.5 0.3 . 1 . . . . . 89 ALA CB . 51848 1 451 . 1 . 1 88 88 ALA N N 15 120.3 0.3 . 1 . . . . . 89 ALA N . 51848 1 452 . 1 . 1 89 89 THR H H 1 8.11 0.05 . 1 . . . . . 90 THR H . 51848 1 453 . 1 . 1 89 89 THR C C 13 176.7 0.3 . 1 . . . . . 90 THR C . 51848 1 454 . 1 . 1 89 89 THR CA C 13 67.3 0.3 . 1 . . . . . 90 THR CA . 51848 1 455 . 1 . 1 89 89 THR CB C 13 69 0.3 . 1 . . . . . 90 THR CB . 51848 1 456 . 1 . 1 89 89 THR N N 15 115 0.3 . 1 . . . . . 90 THR N . 51848 1 457 . 1 . 1 90 90 LEU H H 1 8.25 0.05 . 1 . . . . . 91 LEU H . 51848 1 458 . 1 . 1 90 90 LEU HA H 1 4.07 0.05 . 1 . . . . . 91 LEU HA . 51848 1 459 . 1 . 1 90 90 LEU C C 13 179.2 0.3 . 1 . . . . . 91 LEU C . 51848 1 460 . 1 . 1 90 90 LEU CA C 13 57.8 0.3 . 1 . . . . . 91 LEU CA . 51848 1 461 . 1 . 1 90 90 LEU CB C 13 40.8 0.3 . 1 . . . . . 91 LEU CB . 51848 1 462 . 1 . 1 90 90 LEU N N 15 120.5 0.3 . 1 . . . . . 91 LEU N . 51848 1 463 . 1 . 1 91 91 ARG H H 1 8.85 0.05 . 1 . . . . . 92 ARG H . 51848 1 464 . 1 . 1 91 91 ARG HA H 1 4.07 0.05 . 1 . . . . . 92 ARG HA . 51848 1 465 . 1 . 1 91 91 ARG C C 13 180.9 0.3 . 1 . . . . . 92 ARG C . 51848 1 466 . 1 . 1 91 91 ARG CA C 13 60.5 0.3 . 1 . . . . . 92 ARG CA . 51848 1 467 . 1 . 1 91 91 ARG CB C 13 29.7 0.3 . 1 . . . . . 92 ARG CB . 51848 1 468 . 1 . 1 91 91 ARG N N 15 120 0.3 . 1 . . . . . 92 ARG N . 51848 1 469 . 1 . 1 92 92 GLU H H 1 7.94 0.05 . 1 . . . . . 93 GLU H . 51848 1 470 . 1 . 1 92 92 GLU HA H 1 4.1 0.05 . 1 . . . . . 93 GLU HA . 51848 1 471 . 1 . 1 92 92 GLU C C 13 178.1 0.3 . 1 . . . . . 93 GLU C . 51848 1 472 . 1 . 1 92 92 GLU CA C 13 59.2 0.3 . 1 . . . . . 93 GLU CA . 51848 1 473 . 1 . 1 92 92 GLU CB C 13 28.9 0.3 . 1 . . . . . 93 GLU CB . 51848 1 474 . 1 . 1 92 92 GLU N N 15 121.4 0.3 . 1 . . . . . 93 GLU N . 51848 1 475 . 1 . 1 93 93 LEU H H 1 7.5 0.05 . 1 . . . . . 94 LEU H . 51848 1 476 . 1 . 1 93 93 LEU HA H 1 4.31 0.05 . 1 . . . . . 94 LEU HA . 51848 1 477 . 1 . 1 93 93 LEU C C 13 177.1 0.3 . 1 . . . . . 94 LEU C . 51848 1 478 . 1 . 1 93 93 LEU CA C 13 55.5 0.3 . 1 . . . . . 94 LEU CA . 51848 1 479 . 1 . 1 93 93 LEU CB C 13 42.8 0.3 . 1 . . . . . 94 LEU CB . 51848 1 480 . 1 . 1 93 93 LEU N N 15 118.8 0.3 . 1 . . . . . 94 LEU N . 51848 1 481 . 1 . 1 94 94 GLY H H 1 7.75 0.05 . 1 . . . . . 95 GLY H . 51848 1 482 . 1 . 1 94 94 GLY C C 13 175 0.3 . 1 . . . . . 95 GLY C . 51848 1 483 . 1 . 1 94 94 GLY CA C 13 45.3 0.3 . 1 . . . . . 95 GLY CA . 51848 1 484 . 1 . 1 94 94 GLY N N 15 106.6 0.3 . 1 . . . . . 95 GLY N . 51848 1 485 . 1 . 1 95 95 VAL H H 1 7.64 0.05 . 1 . . . . . 96 VAL H . 51848 1 486 . 1 . 1 95 95 VAL CA C 13 60.8 0.3 . 1 . . . . . 96 VAL CA . 51848 1 487 . 1 . 1 95 95 VAL CB C 13 32.3 0.3 . 1 . . . . . 96 VAL CB . 51848 1 488 . 1 . 1 95 95 VAL N N 15 123.1 0.3 . 1 . . . . . 96 VAL N . 51848 1 489 . 1 . 1 96 96 PRO HA H 1 4.44 0.05 . 1 . . . . . 97 PRO HA . 51848 1 490 . 1 . 1 96 96 PRO C C 13 178.1 0.3 . 1 . . . . . 97 PRO C . 51848 1 491 . 1 . 1 96 96 PRO CA C 13 63.1 0.3 . 1 . . . . . 97 PRO CA . 51848 1 492 . 1 . 1 96 96 PRO CB C 13 33.1 0.3 . 1 . . . . . 97 PRO CB . 51848 1 493 . 1 . 1 97 97 GLU H H 1 8.85 0.05 . 1 . . . . . 98 GLU H . 51848 1 494 . 1 . 1 97 97 GLU HA H 1 3.74 0.05 . 1 . . . . . 98 GLU HA . 51848 1 495 . 1 . 1 97 97 GLU C C 13 177.8 0.3 . 1 . . . . . 98 GLU C . 51848 1 496 . 1 . 1 97 97 GLU CA C 13 59.5 0.3 . 1 . . . . . 98 GLU CA . 51848 1 497 . 1 . 1 97 97 GLU CB C 13 29.4 0.3 . 1 . . . . . 98 GLU CB . 51848 1 498 . 1 . 1 97 97 GLU N N 15 123.4 0.3 . 1 . . . . . 98 GLU N . 51848 1 499 . 1 . 1 98 98 GLU H H 1 9.31 0.05 . 1 . . . . . 99 GLU H . 51848 1 500 . 1 . 1 98 98 GLU HA H 1 4.19 0.05 . 1 . . . . . 99 GLU HA . 51848 1 501 . 1 . 1 98 98 GLU C C 13 179.2 0.3 . 1 . . . . . 99 GLU C . 51848 1 502 . 1 . 1 98 98 GLU CA C 13 59.7 0.3 . 1 . . . . . 99 GLU CA . 51848 1 503 . 1 . 1 98 98 GLU CB C 13 28.5 0.3 . 1 . . . . . 99 GLU CB . 51848 1 504 . 1 . 1 98 98 GLU N N 15 116.1 0.3 . 1 . . . . . 99 GLU N . 51848 1 505 . 1 . 1 99 99 LEU H H 1 7.23 0.05 . 1 . . . . . 100 LEU H . 51848 1 506 . 1 . 1 99 99 LEU HA H 1 4.27 0.05 . 1 . . . . . 100 LEU HA . 51848 1 507 . 1 . 1 99 99 LEU C C 13 178.9 0.3 . 1 . . . . . 100 LEU C . 51848 1 508 . 1 . 1 99 99 LEU CA C 13 57.4 0.3 . 1 . . . . . 100 LEU CA . 51848 1 509 . 1 . 1 99 99 LEU CB C 13 41.2 0.3 . 1 . . . . . 100 LEU CB . 51848 1 510 . 1 . 1 99 99 LEU N N 15 118.8 0.3 . 1 . . . . . 100 LEU N . 51848 1 511 . 1 . 1 100 100 ILE H H 1 7.62 0.05 . 1 . . . . . 101 ILE H . 51848 1 512 . 1 . 1 100 100 ILE HA H 1 3.28 0.05 . 1 . . . . . 101 ILE HA . 51848 1 513 . 1 . 1 100 100 ILE C C 13 177.9 0.3 . 1 . . . . . 101 ILE C . 51848 1 514 . 1 . 1 100 100 ILE CA C 13 66.4 0.3 . 1 . . . . . 101 ILE CA . 51848 1 515 . 1 . 1 100 100 ILE CB C 13 36.6 0.3 . 1 . . . . . 101 ILE CB . 51848 1 516 . 1 . 1 100 100 ILE N N 15 121.7 0.3 . 1 . . . . . 101 ILE N . 51848 1 517 . 1 . 1 101 101 ASP H H 1 8.3 0.05 . 1 . . . . . 102 ASP H . 51848 1 518 . 1 . 1 101 101 ASP HA H 1 4.32 0.05 . 1 . . . . . 102 ASP HA . 51848 1 519 . 1 . 1 101 101 ASP C C 13 179.5 0.3 . 1 . . . . . 102 ASP C . 51848 1 520 . 1 . 1 101 101 ASP CA C 13 57.9 0.3 . 1 . . . . . 102 ASP CA . 51848 1 521 . 1 . 1 101 101 ASP CB C 13 40 0.3 . 1 . . . . . 102 ASP CB . 51848 1 522 . 1 . 1 101 101 ASP N N 15 118.6 0.3 . 1 . . . . . 102 ASP N . 51848 1 523 . 1 . 1 102 102 GLU H H 1 7.15 0.05 . 1 . . . . . 103 GLU H . 51848 1 524 . 1 . 1 102 102 GLU HA H 1 4.07 0.05 . 1 . . . . . 103 GLU HA . 51848 1 525 . 1 . 1 102 102 GLU C C 13 179.5 0.3 . 1 . . . . . 103 GLU C . 51848 1 526 . 1 . 1 102 102 GLU CA C 13 60.2 0.3 . 1 . . . . . 103 GLU CA . 51848 1 527 . 1 . 1 102 102 GLU CB C 13 30.3 0.3 . 1 . . . . . 103 GLU CB . 51848 1 528 . 1 . 1 102 102 GLU N N 15 120.3 0.3 . 1 . . . . . 103 GLU N . 51848 1 529 . 1 . 1 103 103 VAL H H 1 8.04 0.05 . 1 . . . . . 104 VAL H . 51848 1 530 . 1 . 1 103 103 VAL HA H 1 3.78 0.05 . 1 . . . . . 104 VAL HA . 51848 1 531 . 1 . 1 103 103 VAL C C 13 178.5 0.3 . 1 . . . . . 104 VAL C . 51848 1 532 . 1 . 1 103 103 VAL CA C 13 65.6 0.3 . 1 . . . . . 104 VAL CA . 51848 1 533 . 1 . 1 103 103 VAL CB C 13 31.7 0.3 . 1 . . . . . 104 VAL CB . 51848 1 534 . 1 . 1 103 103 VAL N N 15 122.6 0.3 . 1 . . . . . 104 VAL N . 51848 1 535 . 1 . 1 104 104 LEU H H 1 8.64 0.05 . 1 . . . . . 105 LEU H . 51848 1 536 . 1 . 1 104 104 LEU HA H 1 3.84 0.05 . 1 . . . . . 105 LEU HA . 51848 1 537 . 1 . 1 104 104 LEU C C 13 180 0.3 . 1 . . . . . 105 LEU C . 51848 1 538 . 1 . 1 104 104 LEU CA C 13 57.9 0.3 . 1 . . . . . 105 LEU CA . 51848 1 539 . 1 . 1 104 104 LEU CB C 13 40.9 0.3 . 1 . . . . . 105 LEU CB . 51848 1 540 . 1 . 1 104 104 LEU N N 15 118.8 0.3 . 1 . . . . . 105 LEU N . 51848 1 541 . 1 . 1 105 105 ALA H H 1 7.55 0.05 . 1 . . . . . 106 ALA H . 51848 1 542 . 1 . 1 105 105 ALA HA H 1 4.23 0.05 . 1 . . . . . 106 ALA HA . 51848 1 543 . 1 . 1 105 105 ALA C C 13 180.8 0.3 . 1 . . . . . 106 ALA C . 51848 1 544 . 1 . 1 105 105 ALA CA C 13 54.9 0.3 . 1 . . . . . 106 ALA CA . 51848 1 545 . 1 . 1 105 105 ALA CB C 13 17.7 0.3 . 1 . . . . . 106 ALA CB . 51848 1 546 . 1 . 1 105 105 ALA N N 15 122.8 0.3 . 1 . . . . . 106 ALA N . 51848 1 547 . 1 . 1 106 106 ILE H H 1 7.64 0.05 . 1 . . . . . 107 ILE H . 51848 1 548 . 1 . 1 106 106 ILE HA H 1 3.74 0.05 . 1 . . . . . 107 ILE HA . 51848 1 549 . 1 . 1 106 106 ILE C C 13 180.1 0.3 . 1 . . . . . 107 ILE C . 51848 1 550 . 1 . 1 106 106 ILE CA C 13 65.4 0.3 . 1 . . . . . 107 ILE CA . 51848 1 551 . 1 . 1 106 106 ILE CB C 13 36.4 0.3 . 1 . . . . . 107 ILE CB . 51848 1 552 . 1 . 1 106 106 ILE N N 15 122.1 0.3 . 1 . . . . . 107 ILE N . 51848 1 553 . 1 . 1 107 107 VAL H H 1 8.79 0.05 . 1 . . . . . 108 VAL H . 51848 1 554 . 1 . 1 107 107 VAL HA H 1 3.25 0.05 . 1 . . . . . 108 VAL HA . 51848 1 555 . 1 . 1 107 107 VAL C C 13 177 0.3 . 1 . . . . . 108 VAL C . 51848 1 556 . 1 . 1 107 107 VAL CA C 13 67.4 0.3 . 1 . . . . . 108 VAL CA . 51848 1 557 . 1 . 1 107 107 VAL CB C 13 31 0.3 . 1 . . . . . 108 VAL CB . 51848 1 558 . 1 . 1 107 107 VAL N N 15 121.5 0.3 . 1 . . . . . 108 VAL N . 51848 1 559 . 1 . 1 108 108 ALA H H 1 7.93 0.05 . 1 . . . . . 109 ALA H . 51848 1 560 . 1 . 1 108 108 ALA HA H 1 3.98 0.05 . 1 . . . . . 109 ALA HA . 51848 1 561 . 1 . 1 108 108 ALA C C 13 179.8 0.3 . 1 . . . . . 109 ALA C . 51848 1 562 . 1 . 1 108 108 ALA CA C 13 55.4 0.3 . 1 . . . . . 109 ALA CA . 51848 1 563 . 1 . 1 108 108 ALA CB C 13 17.7 0.3 . 1 . . . . . 109 ALA CB . 51848 1 564 . 1 . 1 108 108 ALA N N 15 120.9 0.3 . 1 . . . . . 109 ALA N . 51848 1 565 . 1 . 1 109 109 SER H H 1 7.44 0.05 . 1 . . . . . 110 SER H . 51848 1 566 . 1 . 1 109 109 SER C C 13 176.3 0.3 . 1 . . . . . 110 SER C . 51848 1 567 . 1 . 1 109 109 SER CA C 13 61.4 0.3 . 1 . . . . . 110 SER CA . 51848 1 568 . 1 . 1 109 109 SER CB C 13 63.2 0.3 . 1 . . . . . 110 SER CB . 51848 1 569 . 1 . 1 109 109 SER N N 15 114.4 0.3 . 1 . . . . . 110 SER N . 51848 1 570 . 1 . 1 110 110 LEU H H 1 8.09 0.05 . 1 . . . . . 111 LEU H . 51848 1 571 . 1 . 1 110 110 LEU HA H 1 4.45 0.05 . 1 . . . . . 111 LEU HA . 51848 1 572 . 1 . 1 110 110 LEU C C 13 178.3 0.3 . 1 . . . . . 111 LEU C . 51848 1 573 . 1 . 1 110 110 LEU CA C 13 57.2 0.3 . 1 . . . . . 111 LEU CA . 51848 1 574 . 1 . 1 110 110 LEU CB C 13 42.1 0.3 . 1 . . . . . 111 LEU CB . 51848 1 575 . 1 . 1 110 110 LEU N N 15 122.9 0.3 . 1 . . . . . 111 LEU N . 51848 1 576 . 1 . 1 111 111 ARG H H 1 7.87 0.05 . 1 . . . . . 112 ARG H . 51848 1 577 . 1 . 1 111 111 ARG HA H 1 2.59 0.05 . 1 . . . . . 112 ARG HA . 51848 1 578 . 1 . 1 111 111 ARG C C 13 177.6 0.3 . 1 . . . . . 112 ARG C . 51848 1 579 . 1 . 1 111 111 ARG CA C 13 59.5 0.3 . 1 . . . . . 112 ARG CA . 51848 1 580 . 1 . 1 111 111 ARG CB C 13 30.2 0.3 . 1 . . . . . 112 ARG CB . 51848 1 581 . 1 . 1 111 111 ARG N N 15 119.4 0.3 . 1 . . . . . 112 ARG N . 51848 1 582 . 1 . 1 112 112 ASP H H 1 7.82 0.05 . 1 . . . . . 113 ASP H . 51848 1 583 . 1 . 1 112 112 ASP HA H 1 4.44 0.05 . 1 . . . . . 113 ASP HA . 51848 1 584 . 1 . 1 112 112 ASP C C 13 178.5 0.3 . 1 . . . . . 113 ASP C . 51848 1 585 . 1 . 1 112 112 ASP CA C 13 57.8 0.3 . 1 . . . . . 113 ASP CA . 51848 1 586 . 1 . 1 112 112 ASP CB C 13 40.1 0.3 . 1 . . . . . 113 ASP CB . 51848 1 587 . 1 . 1 112 112 ASP N N 15 117.6 0.3 . 1 . . . . . 113 ASP N . 51848 1 588 . 1 . 1 113 113 ASP H H 1 8.21 0.05 . 1 . . . . . 114 ASP H . 51848 1 589 . 1 . 1 113 113 ASP HA H 1 5.15 0.05 . 1 . . . . . 114 ASP HA . 51848 1 590 . 1 . 1 113 113 ASP C C 13 179.1 0.3 . 1 . . . . . 114 ASP C . 51848 1 591 . 1 . 1 113 113 ASP CA C 13 57.9 0.3 . 1 . . . . . 114 ASP CA . 51848 1 592 . 1 . 1 113 113 ASP CB C 13 41.9 0.3 . 1 . . . . . 114 ASP CB . 51848 1 593 . 1 . 1 113 113 ASP N N 15 118.9 0.3 . 1 . . . . . 114 ASP N . 51848 1 594 . 1 . 1 114 114 VAL H H 1 8.87 0.05 . 1 . . . . . 115 VAL H . 51848 1 595 . 1 . 1 114 114 VAL HA H 1 6.18 0.05 . 1 . . . . . 115 VAL HA . 51848 1 596 . 1 . 1 114 114 VAL C C 13 177.8 0.3 . 1 . . . . . 115 VAL C . 51848 1 597 . 1 . 1 114 114 VAL CA C 13 68.5 0.3 . 1 . . . . . 115 VAL CA . 51848 1 598 . 1 . 1 114 114 VAL CB C 13 34.1 0.3 . 1 . . . . . 115 VAL CB . 51848 1 599 . 1 . 1 114 114 VAL N N 15 119.2 0.3 . 1 . . . . . 115 VAL N . 51848 1 600 . 1 . 1 115 115 LEU H H 1 8.94 0.05 . 1 . . . . . 116 LEU H . 51848 1 601 . 1 . 1 115 115 LEU HA H 1 5.1 0.05 . 1 . . . . . 116 LEU HA . 51848 1 602 . 1 . 1 115 115 LEU C C 13 177.6 0.3 . 1 . . . . . 116 LEU C . 51848 1 603 . 1 . 1 115 115 LEU CA C 13 55.7 0.3 . 1 . . . . . 116 LEU CA . 51848 1 604 . 1 . 1 115 115 LEU CB C 13 41.3 0.3 . 1 . . . . . 116 LEU CB . 51848 1 605 . 1 . 1 115 115 LEU N N 15 116.1 0.3 . 1 . . . . . 116 LEU N . 51848 1 606 . 1 . 1 116 116 ASN H H 1 8.73 0.05 . 1 . . . . . 117 ASN H . 51848 1 607 . 1 . 1 116 116 ASN HA H 1 5.03 0.05 . 1 . . . . . 117 ASN HA . 51848 1 608 . 1 . 1 116 116 ASN C C 13 175.2 0.3 . 1 . . . . . 117 ASN C . 51848 1 609 . 1 . 1 116 116 ASN CA C 13 54.3 0.3 . 1 . . . . . 117 ASN CA . 51848 1 610 . 1 . 1 116 116 ASN CB C 13 38.4 0.3 . 1 . . . . . 117 ASN CB . 51848 1 611 . 1 . 1 116 116 ASN N N 15 118.5 0.3 . 1 . . . . . 117 ASN N . 51848 1 612 . 1 . 1 117 117 ARG H H 1 8.97 0.05 . 1 . . . . . 118 ARG H . 51848 1 613 . 1 . 1 117 117 ARG HA H 1 4.63 0.05 . 1 . . . . . 118 ARG HA . 51848 1 614 . 1 . 1 117 117 ARG C C 13 176.4 0.3 . 1 . . . . . 118 ARG C . 51848 1 615 . 1 . 1 117 117 ARG CA C 13 56.3 0.3 . 1 . . . . . 118 ARG CA . 51848 1 616 . 1 . 1 117 117 ARG CB C 13 31.4 0.3 . 1 . . . . . 118 ARG CB . 51848 1 617 . 1 . 1 117 117 ARG N N 15 119.7 0.3 . 1 . . . . . 118 ARG N . 51848 1 618 . 1 . 1 118 118 ASN H H 1 8.69 0.05 . 1 . . . . . 119 ASN H . 51848 1 619 . 1 . 1 118 118 ASN HA H 1 4.89 0.05 . 1 . . . . . 119 ASN HA . 51848 1 620 . 1 . 1 118 118 ASN C C 13 174.3 0.3 . 1 . . . . . 119 ASN C . 51848 1 621 . 1 . 1 118 118 ASN CA C 13 53.6 0.3 . 1 . . . . . 119 ASN CA . 51848 1 622 . 1 . 1 118 118 ASN CB C 13 39.2 0.3 . 1 . . . . . 119 ASN CB . 51848 1 623 . 1 . 1 118 118 ASN N N 15 120 0.3 . 1 . . . . . 119 ASN N . 51848 1 624 . 1 . 1 119 119 LYS H H 1 8.09 0.05 . 1 . . . . . 120 LYS H . 51848 1 625 . 1 . 1 119 119 LYS CA C 13 57.8 0.3 . 1 . . . . . 120 LYS CA . 51848 1 626 . 1 . 1 119 119 LYS CB C 13 33.8 0.3 . 1 . . . . . 120 LYS CB . 51848 1 627 . 1 . 1 119 119 LYS N N 15 126.6 0.3 . 1 . . . . . 120 LYS N . 51848 1 stop_ save_