data_25455 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25455 _Entry.Title ; Backbone, side chain and heme resonance assignments of cytochrome OmcF from Geobacter sulfurreducens ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-01-27 _Entry.Accession_date 2015-01-27 _Entry.Last_release_date 2016-11-02 _Entry.Original_release_date 2016-11-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Joana Dantas . M . . 25455 2 Marta 'Silva e Sousa' . . . . 25455 3 Carlos Salgueiro . A . . 25455 4 Marta Bruix . . . . 25455 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25455 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 235 25455 '15N chemical shifts' 86 25455 '1H chemical shifts' 557 25455 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-11-02 . original BMRB . 25455 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25455 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25939275 _Citation.Full_citation . _Citation.Title ; Backbone, side chain and heme resonance assignments of cytochrome OmcF from Geobacter sulfurreducens ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 2 _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 365 _Citation.Page_last 368 _Citation.Year 2015 _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 Joana Dantas . M . . 25455 1 2 Marta 'Silva e Sousa' . . . . 25455 1 3 Carlos Salgueiro . A . . 25455 1 4 Marta Bruix . . . . 25455 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Geobacter sulfurreducens' 25455 1 NMR 25455 1 OmcF 25455 1 cytochrome 25455 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25455 _Assembly.ID 1 _Assembly.Name 'cytochrome OmcF' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 OmcF 1 $OmcF_Polypeptide A . yes native no no . . . 25455 1 2 HEM 2 $entity_HEM . . yes native no no . . . 25455 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 thioether single . 1 OmcF 1 CYS 16 16 SG . 2 HEM 2 HEM 1 1 CAB 1 OmcF 35 CYS SG 2 HEM 138 HEMC CAB 25455 1 2 thioether single . 1 OmcF 1 CYS 19 19 SG . 2 HEM 2 HEM 1 1 CAC 1 OmcF 38 CYS SG 2 HEM 138 HEMC CAC 25455 1 3 'metal coordination' single . 1 OmcF 1 HIS 20 20 NE2 . 2 HEM 2 HEM 1 1 FE 1 OmcF 39 HIS NE2 2 HEM 138 HEMC FE 25455 1 4 'metal coordination' single . 1 OmcF 1 MET 60 60 SD . 2 HEM 2 HEM 1 1 FE 1 OmcF 79 MET SD 2 HEM 138 HEMC FE 25455 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_OmcF_Polypeptide _Entity.Sf_category entity _Entity.Sf_framecode OmcF_Polypeptide _Entity.Entry_ID 25455 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name OmcF_Polypeptide _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 ; SGGSGAGGGELFATHCAGCH PQGGNTVHPEKTLARARREA NGIRTVRDVAAYIRNPGPGM PAFGEAMIPPADALKIGEYV VASFP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 20 SER . 25455 1 2 21 GLY . 25455 1 3 22 GLY . 25455 1 4 23 SER . 25455 1 5 24 GLY . 25455 1 6 25 ALA . 25455 1 7 26 GLY . 25455 1 8 27 GLY . 25455 1 9 28 GLY . 25455 1 10 29 GLU . 25455 1 11 30 LEU . 25455 1 12 31 PHE . 25455 1 13 32 ALA . 25455 1 14 33 THR . 25455 1 15 34 HIS . 25455 1 16 35 CYS . 25455 1 17 36 ALA . 25455 1 18 37 GLY . 25455 1 19 38 CYS . 25455 1 20 39 HIS . 25455 1 21 40 PRO . 25455 1 22 41 GLN . 25455 1 23 42 GLY . 25455 1 24 43 GLY . 25455 1 25 44 ASN . 25455 1 26 45 THR . 25455 1 27 46 VAL . 25455 1 28 47 HIS . 25455 1 29 48 PRO . 25455 1 30 49 GLU . 25455 1 31 50 LYS . 25455 1 32 51 THR . 25455 1 33 52 LEU . 25455 1 34 53 ALA . 25455 1 35 54 ARG . 25455 1 36 55 ALA . 25455 1 37 56 ARG . 25455 1 38 57 ARG . 25455 1 39 58 GLU . 25455 1 40 59 ALA . 25455 1 41 60 ASN . 25455 1 42 61 GLY . 25455 1 43 62 ILE . 25455 1 44 63 ARG . 25455 1 45 64 THR . 25455 1 46 65 VAL . 25455 1 47 66 ARG . 25455 1 48 67 ASP . 25455 1 49 68 VAL . 25455 1 50 69 ALA . 25455 1 51 70 ALA . 25455 1 52 71 TYR . 25455 1 53 72 ILE . 25455 1 54 73 ARG . 25455 1 55 74 ASN . 25455 1 56 75 PRO . 25455 1 57 76 GLY . 25455 1 58 77 PRO . 25455 1 59 78 GLY . 25455 1 60 79 MET . 25455 1 61 80 PRO . 25455 1 62 81 ALA . 25455 1 63 82 PHE . 25455 1 64 83 GLY . 25455 1 65 84 GLU . 25455 1 66 85 ALA . 25455 1 67 86 MET . 25455 1 68 87 ILE . 25455 1 69 88 PRO . 25455 1 70 89 PRO . 25455 1 71 90 ALA . 25455 1 72 91 ASP . 25455 1 73 92 ALA . 25455 1 74 93 LEU . 25455 1 75 94 LYS . 25455 1 76 95 ILE . 25455 1 77 96 GLY . 25455 1 78 97 GLU . 25455 1 79 98 TYR . 25455 1 80 99 VAL . 25455 1 81 100 VAL . 25455 1 82 101 ALA . 25455 1 83 102 SER . 25455 1 84 103 PHE . 25455 1 85 104 PRO . 25455 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 25455 1 . GLY 2 2 25455 1 . GLY 3 3 25455 1 . SER 4 4 25455 1 . GLY 5 5 25455 1 . ALA 6 6 25455 1 . GLY 7 7 25455 1 . GLY 8 8 25455 1 . GLY 9 9 25455 1 . GLU 10 10 25455 1 . LEU 11 11 25455 1 . PHE 12 12 25455 1 . ALA 13 13 25455 1 . THR 14 14 25455 1 . HIS 15 15 25455 1 . CYS 16 16 25455 1 . ALA 17 17 25455 1 . GLY 18 18 25455 1 . CYS 19 19 25455 1 . HIS 20 20 25455 1 . PRO 21 21 25455 1 . GLN 22 22 25455 1 . GLY 23 23 25455 1 . GLY 24 24 25455 1 . ASN 25 25 25455 1 . THR 26 26 25455 1 . VAL 27 27 25455 1 . HIS 28 28 25455 1 . PRO 29 29 25455 1 . GLU 30 30 25455 1 . LYS 31 31 25455 1 . THR 32 32 25455 1 . LEU 33 33 25455 1 . ALA 34 34 25455 1 . ARG 35 35 25455 1 . ALA 36 36 25455 1 . ARG 37 37 25455 1 . ARG 38 38 25455 1 . GLU 39 39 25455 1 . ALA 40 40 25455 1 . ASN 41 41 25455 1 . GLY 42 42 25455 1 . ILE 43 43 25455 1 . ARG 44 44 25455 1 . THR 45 45 25455 1 . VAL 46 46 25455 1 . ARG 47 47 25455 1 . ASP 48 48 25455 1 . VAL 49 49 25455 1 . ALA 50 50 25455 1 . ALA 51 51 25455 1 . TYR 52 52 25455 1 . ILE 53 53 25455 1 . ARG 54 54 25455 1 . ASN 55 55 25455 1 . PRO 56 56 25455 1 . GLY 57 57 25455 1 . PRO 58 58 25455 1 . GLY 59 59 25455 1 . MET 60 60 25455 1 . PRO 61 61 25455 1 . ALA 62 62 25455 1 . PHE 63 63 25455 1 . GLY 64 64 25455 1 . GLU 65 65 25455 1 . ALA 66 66 25455 1 . MET 67 67 25455 1 . ILE 68 68 25455 1 . PRO 69 69 25455 1 . PRO 70 70 25455 1 . ALA 71 71 25455 1 . ASP 72 72 25455 1 . ALA 73 73 25455 1 . LEU 74 74 25455 1 . LYS 75 75 25455 1 . ILE 76 76 25455 1 . GLY 77 77 25455 1 . GLU 78 78 25455 1 . TYR 79 79 25455 1 . VAL 80 80 25455 1 . VAL 81 81 25455 1 . ALA 82 82 25455 1 . SER 83 83 25455 1 . PHE 84 84 25455 1 . PRO 85 85 25455 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 25455 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic yes _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _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 25455 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 25455 2 HEM 'Three letter code' 25455 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 25455 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25455 _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 $OmcF_Polypeptide . 35554 organism . 'Geobacter sulfurreducens' 'Geobacter sulfurreducens' . . Bacteria . Geobacter sulfurreducens . . . . . . . . . . . . . 25455 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25455 _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 $OmcF_Polypeptide . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pLBM4 . . . 25455 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 25455 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic yes _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 25455 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 25455 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 25455 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 25455 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 25455 HEM ; InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- ; InChI InChI 1.02 25455 HEM O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 25455 HEM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid" 'SYSTEMATIC NAME' ACDLabs 11.02 25455 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 25455 HEM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CHA CHA CHA CHA . C . . N 0 . . . 1 yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 25455 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 25455 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 25455 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 25455 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 25455 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 25455 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 25455 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 25455 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 25455 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 25455 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 25455 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 25455 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 25455 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 25455 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 25455 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 25455 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 25455 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 25455 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 25455 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 25455 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 25455 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 25455 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 25455 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 25455 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 25455 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 25455 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 25455 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 25455 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 25455 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 25455 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 25455 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 25455 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 25455 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 25455 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 25455 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 25455 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 25455 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 25455 HEM NA NA NA NA . N . . N 0 . . . 1 yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 25455 HEM NB NB NB NB . N . . N 0 . . . 1 yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 25455 HEM NC NC NC NC . N . . N 0 . . . 1 yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 25455 HEM ND ND ND ND . N . . N 0 . . . 1 yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 25455 HEM FE FE FE FE . FE . . S 0 . . . 0 no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 25455 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 25455 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 25455 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 25455 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 25455 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 25455 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 25455 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 25455 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 25455 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 25455 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 25455 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 25455 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 25455 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 25455 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 25455 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 25455 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 25455 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 25455 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 25455 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 25455 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 25455 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 25455 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 25455 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 25455 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 25455 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 25455 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 25455 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 25455 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 25455 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 25455 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 25455 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 25455 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 25455 HEM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CHA C1A yes N 1 . 25455 HEM 2 . DOUB CHA C4D yes N 2 . 25455 HEM 3 . SING CHA HHA no N 3 . 25455 HEM 4 . SING CHB C4A yes N 4 . 25455 HEM 5 . DOUB CHB C1B yes N 5 . 25455 HEM 6 . SING CHB HHB no N 6 . 25455 HEM 7 . SING CHC C4B yes N 7 . 25455 HEM 8 . DOUB CHC C1C yes N 8 . 25455 HEM 9 . SING CHC HHC no N 9 . 25455 HEM 10 . DOUB CHD C4C yes N 10 . 25455 HEM 11 . SING CHD C1D yes N 11 . 25455 HEM 12 . SING CHD HHD no N 12 . 25455 HEM 13 . DOUB C1A C2A yes N 13 . 25455 HEM 14 . SING C1A NA yes N 14 . 25455 HEM 15 . SING C2A C3A yes N 15 . 25455 HEM 16 . SING C2A CAA no N 16 . 25455 HEM 17 . DOUB C3A C4A yes N 17 . 25455 HEM 18 . SING C3A CMA no N 18 . 25455 HEM 19 . SING C4A NA yes N 19 . 25455 HEM 20 . SING CMA HMA no N 20 . 25455 HEM 21 . SING CMA HMAA no N 21 . 25455 HEM 22 . SING CMA HMAB no N 22 . 25455 HEM 23 . SING CAA CBA no N 23 . 25455 HEM 24 . SING CAA HAA no N 24 . 25455 HEM 25 . SING CAA HAAA no N 25 . 25455 HEM 26 . SING CBA CGA no N 26 . 25455 HEM 27 . SING CBA HBA no N 27 . 25455 HEM 28 . SING CBA HBAA no N 28 . 25455 HEM 29 . DOUB CGA O1A no N 29 . 25455 HEM 30 . SING CGA O2A no N 30 . 25455 HEM 31 . SING C1B C2B no N 31 . 25455 HEM 32 . SING C1B NB yes N 32 . 25455 HEM 33 . DOUB C2B C3B yes N 33 . 25455 HEM 34 . SING C2B CMB yes N 34 . 25455 HEM 35 . SING C3B C4B no N 35 . 25455 HEM 36 . SING C3B CAB yes N 36 . 25455 HEM 37 . DOUB C4B NB no N 37 . 25455 HEM 38 . SING CMB HMB yes N 38 . 25455 HEM 39 . SING CMB HMBA no N 39 . 25455 HEM 40 . SING CMB HMBB no N 40 . 25455 HEM 41 . DOUB CAB CBB no N 41 . 25455 HEM 42 . SING CAB HAB no N 42 . 25455 HEM 43 . SING CBB HBB no N 43 . 25455 HEM 44 . SING CBB HBBA no N 44 . 25455 HEM 45 . SING C1C C2C no N 45 . 25455 HEM 46 . SING C1C NC yes N 46 . 25455 HEM 47 . DOUB C2C C3C yes N 47 . 25455 HEM 48 . SING C2C CMC yes N 48 . 25455 HEM 49 . SING C3C C4C no N 49 . 25455 HEM 50 . SING C3C CAC yes N 50 . 25455 HEM 51 . SING C4C NC no N 51 . 25455 HEM 52 . SING CMC HMC yes N 52 . 25455 HEM 53 . SING CMC HMCA no N 53 . 25455 HEM 54 . SING CMC HMCB no N 54 . 25455 HEM 55 . DOUB CAC CBC no N 55 . 25455 HEM 56 . SING CAC HAC no N 56 . 25455 HEM 57 . SING CBC HBC no N 57 . 25455 HEM 58 . SING CBC HBCA no N 58 . 25455 HEM 59 . SING C1D C2D no N 59 . 25455 HEM 60 . DOUB C1D ND yes N 60 . 25455 HEM 61 . DOUB C2D C3D yes N 61 . 25455 HEM 62 . SING C2D CMD yes N 62 . 25455 HEM 63 . SING C3D C4D no N 63 . 25455 HEM 64 . SING C3D CAD yes N 64 . 25455 HEM 65 . SING C4D ND no N 65 . 25455 HEM 66 . SING CMD HMD yes N 66 . 25455 HEM 67 . SING CMD HMDA no N 67 . 25455 HEM 68 . SING CMD HMDB no N 68 . 25455 HEM 69 . SING CAD CBD no N 69 . 25455 HEM 70 . SING CAD HAD no N 70 . 25455 HEM 71 . SING CAD HADA no N 71 . 25455 HEM 72 . SING CBD CGD no N 72 . 25455 HEM 73 . SING CBD HBD no N 73 . 25455 HEM 74 . SING CBD HBDA no N 74 . 25455 HEM 75 . DOUB CGD O1D no N 75 . 25455 HEM 76 . SING CGD O2D no N 76 . 25455 HEM 77 . SING O2A H2A no N 77 . 25455 HEM 78 . SING O2D H2D no N 78 . 25455 HEM 79 . SING FE NA no N 79 . 25455 HEM 80 . SING FE NB no N 80 . 25455 HEM 81 . SING FE NC no N 81 . 25455 HEM 82 . SING FE ND no N 82 . 25455 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25455 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 OmcF_Polypeptide '[U-100% 13C; U-100% 15N]' . . 1 $OmcF_Polypeptide . protein 2 . . mM . . . . 25455 1 2 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . 2 $entity_HEM . . 2 . . mM . . . . 25455 1 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25455 1 4 D2O U-2H . . . . . solvent 10 . . % . . . . 25455 1 5 'sodium phosphate' 'natural abundance' . . . . . buffer 45 . . mM . . . . 25455 1 6 'sodium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 25455 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25455 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 OmcF_Polypeptide 'natural abundance' . . 1 $OmcF_Polypeptide . protein 2 . . mM . . . . 25455 2 2 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . 2 $entity_HEM . . 2 . . mM . . . . 25455 2 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25455 2 4 D2O U-2H . . . . . solvent 10 . . % . . . . 25455 2 5 'sodium phosphate' 'natural abundance' . . . . . buffer 45 . . mM . . . . 25455 2 6 'sodium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 25455 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25455 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 25455 1 pH 5 . pH 25455 1 pressure 1 . atm 25455 1 temperature 308 . K 25455 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 25455 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 25455 2 pH 5 . pH 25455 2 pressure 1 . atm 25455 2 temperature 308 . K 25455 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25455 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25455 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25455 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25455 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25455 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 25455 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25455 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25455 1 2 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25455 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25455 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25455 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25455 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 . . . . . 25455 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25455 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25455 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25455 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 25455 1 2 '3D HCCH-TOCSY' 1 $sample_1 isotropic 25455 1 3 '2D 1H-13C HSQC' 1 $sample_1 isotropic 25455 1 4 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25455 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER HA H 1 4.671 0.003 . 1 . . . . 20 SER HA . 25455 1 2 . 1 1 1 1 SER HB3 H 1 4.304 0.000 . 2 . . . . 20 SER HB3 . 25455 1 3 . 1 1 1 1 SER CA C 13 60.059 0.089 . 1 . . . . 20 SER CA . 25455 1 4 . 1 1 1 1 SER CB C 13 62.012 0.012 . 1 . . . . 20 SER CB . 25455 1 5 . 1 1 2 2 GLY H H 1 8.831 0.000 . 1 . . . . 21 GLY HN . 25455 1 6 . 1 1 2 2 GLY HA2 H 1 3.972 0.000 . 2 . . . . 21 GLY HA2 . 25455 1 7 . 1 1 2 2 GLY CA C 13 43.825 0.067 . 1 . . . . 21 GLY CA . 25455 1 8 . 1 1 2 2 GLY N N 15 109.864 0.000 . 1 . . . . 21 GLY N . 25455 1 9 . 1 1 3 3 GLY H H 1 8.448 0.012 . 1 . . . . 22 GLY HN . 25455 1 10 . 1 1 3 3 GLY HA2 H 1 4.034 0.010 . 2 . . . . 22 GLY HA1 . 25455 1 11 . 1 1 3 3 GLY HA3 H 1 4.037 0.041 . 2 . . . . 22 GLY HA2 . 25455 1 12 . 1 1 3 3 GLY CA C 13 45.323 0.024 . 1 . . . . 22 GLY CA . 25455 1 13 . 1 1 3 3 GLY N N 15 109.155 0.000 . 1 . . . . 22 GLY N . 25455 1 14 . 1 1 4 4 SER H H 1 8.587 0.005 . 1 . . . . 23 SER HN . 25455 1 15 . 1 1 4 4 SER HA H 1 4.528 0.000 . 1 . . . . 23 SER HA . 25455 1 16 . 1 1 4 4 SER HB2 H 1 3.960 0.012 . 2 . . . . 23 SER HB2 . 25455 1 17 . 1 1 4 4 SER HB3 H 1 3.988 0.007 . 2 . . . . 23 SER HB3 . 25455 1 18 . 1 1 4 4 SER CA C 13 58.859 0.020 . 1 . . . . 23 SER CA . 25455 1 19 . 1 1 4 4 SER CB C 13 64.203 0.012 . 1 . . . . 23 SER CB . 25455 1 20 . 1 1 4 4 SER N N 15 116.382 0.000 . 1 . . . . 23 SER N . 25455 1 21 . 1 1 5 5 GLY H H 1 8.560 0.009 . 1 . . . . 24 GLY HN . 25455 1 22 . 1 1 5 5 GLY HA2 H 1 4.054 0.006 . 2 . . . . 24 GLY HA1 . 25455 1 23 . 1 1 5 5 GLY HA3 H 1 3.988 0.001 . 2 . . . . 24 GLY HA2 . 25455 1 24 . 1 1 5 5 GLY CA C 13 45.570 0.060 . 1 . . . . 24 GLY CA . 25455 1 25 . 1 1 5 5 GLY N N 15 110.959 0.000 . 1 . . . . 24 GLY N . 25455 1 26 . 1 1 6 6 ALA H H 1 8.121 0.013 . 1 . . . . 25 ALA HN . 25455 1 27 . 1 1 6 6 ALA HA H 1 4.387 0.008 . 1 . . . . 25 ALA HA . 25455 1 28 . 1 1 6 6 ALA HB1 H 1 1.411 0.008 . 1 . . . . 25 ALA QB . 25455 1 29 . 1 1 6 6 ALA HB2 H 1 1.411 0.008 . 1 . . . . 25 ALA QB . 25455 1 30 . 1 1 6 6 ALA HB3 H 1 1.411 0.008 . 1 . . . . 25 ALA QB . 25455 1 31 . 1 1 6 6 ALA CA C 13 52.471 0.002 . 1 . . . . 25 ALA CA . 25455 1 32 . 1 1 6 6 ALA CB C 13 19.860 0.033 . 1 . . . . 25 ALA CB . 25455 1 33 . 1 1 6 6 ALA N N 15 123.977 0.000 . 1 . . . . 25 ALA N . 25455 1 34 . 1 1 7 7 GLY H H 1 8.560 0.003 . 1 . . . . 26 GLY HN . 25455 1 35 . 1 1 7 7 GLY HA2 H 1 4.295 0.005 . 2 . . . . 26 GLY HA1 . 25455 1 36 . 1 1 7 7 GLY HA3 H 1 4.266 0.001 . 2 . . . . 26 GLY HA2 . 25455 1 37 . 1 1 7 7 GLY CA C 13 44.813 0.014 . 1 . . . . 26 GLY CA . 25455 1 38 . 1 1 7 7 GLY N N 15 107.680 0.000 . 1 . . . . 26 GLY N . 25455 1 39 . 1 1 8 8 GLY H H 1 8.941 0.010 . 1 . . . . 27 GLY HN . 25455 1 40 . 1 1 8 8 GLY HA2 H 1 3.964 0.006 . 2 . . . . 27 GLY HA1 . 25455 1 41 . 1 1 8 8 GLY HA3 H 1 3.611 0.010 . 2 . . . . 27 GLY HA2 . 25455 1 42 . 1 1 8 8 GLY CA C 13 47.825 0.005 . 1 . . . . 27 GLY CA . 25455 1 43 . 1 1 8 8 GLY N N 15 107.265 0.000 . 1 . . . . 27 GLY N . 25455 1 44 . 1 1 9 9 GLY H H 1 8.657 0.009 . 1 . . . . 28 GLY HN . 25455 1 45 . 1 1 9 9 GLY HA2 H 1 3.385 0.003 . 2 . . . . 28 GLY HA1 . 25455 1 46 . 1 1 9 9 GLY HA3 H 1 2.229 0.008 . 2 . . . . 28 GLY HA2 . 25455 1 47 . 1 1 9 9 GLY CA C 13 46.895 0.006 . 1 . . . . 28 GLY CA . 25455 1 48 . 1 1 9 9 GLY N N 15 108.958 0.000 . 1 . . . . 28 GLY N . 25455 1 49 . 1 1 10 10 GLU H H 1 7.866 0.011 . 1 . . . . 29 GLU HN . 25455 1 50 . 1 1 10 10 GLU HA H 1 4.151 0.008 . 1 . . . . 29 GLU HA . 25455 1 51 . 1 1 10 10 GLU HB2 H 1 2.076 0.008 . 2 . . . . 29 GLU HB2 . 25455 1 52 . 1 1 10 10 GLU HB3 H 1 2.193 0.006 . 2 . . . . 29 GLU HB3 . 25455 1 53 . 1 1 10 10 GLU HG2 H 1 2.325 0.003 . 2 . . . . 29 GLU HG2 . 25455 1 54 . 1 1 10 10 GLU HG3 H 1 2.298 0.001 . 2 . . . . 29 GLU HG3 . 25455 1 55 . 1 1 10 10 GLU CA C 13 59.470 0.013 . 1 . . . . 29 GLU CA . 25455 1 56 . 1 1 10 10 GLU CB C 13 29.283 0.016 . 1 . . . . 29 GLU CB . 25455 1 57 . 1 1 10 10 GLU CG C 13 36.840 0.012 . 1 . . . . 29 GLU CG . 25455 1 58 . 1 1 10 10 GLU N N 15 124.710 0.000 . 1 . . . . 29 GLU N . 25455 1 59 . 1 1 11 11 LEU H H 1 8.182 0.009 . 1 . . . . 30 LEU HN . 25455 1 60 . 1 1 11 11 LEU HA H 1 4.202 0.008 . 1 . . . . 30 LEU HA . 25455 1 61 . 1 1 11 11 LEU HB2 H 1 1.482 0.006 . 2 . . . . 30 LEU HB2 . 25455 1 62 . 1 1 11 11 LEU HB3 H 1 2.181 0.007 . 2 . . . . 30 LEU HB3 . 25455 1 63 . 1 1 11 11 LEU HD11 H 1 1.063 0.072 . 1 . . . . 30 LEU QD1 . 25455 1 64 . 1 1 11 11 LEU HD12 H 1 1.063 0.072 . 1 . . . . 30 LEU QD1 . 25455 1 65 . 1 1 11 11 LEU HD13 H 1 1.063 0.072 . 1 . . . . 30 LEU QD1 . 25455 1 66 . 1 1 11 11 LEU HD21 H 1 1.050 0.055 . 1 . . . . 30 LEU QD2 . 25455 1 67 . 1 1 11 11 LEU HD22 H 1 1.050 0.055 . 1 . . . . 30 LEU QD2 . 25455 1 68 . 1 1 11 11 LEU HD23 H 1 1.050 0.055 . 1 . . . . 30 LEU QD2 . 25455 1 69 . 1 1 11 11 LEU HG H 1 1.826 0.007 . 1 . . . . 30 LEU HG . 25455 1 70 . 1 1 11 11 LEU CA C 13 58.165 0.013 . 1 . . . . 30 LEU CA . 25455 1 71 . 1 1 11 11 LEU CB C 13 43.170 0.025 . 1 . . . . 30 LEU CB . 25455 1 72 . 1 1 11 11 LEU CD1 C 13 23.697 0.038 . 1 . . . . 30 LEU CD1 . 25455 1 73 . 1 1 11 11 LEU CD2 C 13 26.967 0.026 . 1 . . . . 30 LEU CD2 . 25455 1 74 . 1 1 11 11 LEU CG C 13 26.858 0.006 . 1 . . . . 30 LEU CG . 25455 1 75 . 1 1 11 11 LEU N N 15 121.188 0.000 . 1 . . . . 30 LEU N . 25455 1 76 . 1 1 12 12 PHE H H 1 8.706 0.008 . 1 . . . . 31 PHE HN . 25455 1 77 . 1 1 12 12 PHE HA H 1 4.252 0.012 . 1 . . . . 31 PHE HA . 25455 1 78 . 1 1 12 12 PHE HB2 H 1 2.945 0.006 . 2 . . . . 31 PHE HB2 . 25455 1 79 . 1 1 12 12 PHE HD1 H 1 7.321 0.001 . 3 . . . . 31 PHE HD1 . 25455 1 80 . 1 1 12 12 PHE HE1 H 1 6.810 0.002 . 3 . . . . 31 PHE HE1 . 25455 1 81 . 1 1 12 12 PHE HZ H 1 6.681 0.003 . 1 . . . . 31 PHE HZ . 25455 1 82 . 1 1 12 12 PHE CA C 13 62.131 0.007 . 1 . . . . 31 PHE CA . 25455 1 83 . 1 1 12 12 PHE CB C 13 40.767 0.024 . 1 . . . . 31 PHE CB . 25455 1 84 . 1 1 12 12 PHE N N 15 120.750 0.000 . 1 . . . . 31 PHE N . 25455 1 85 . 1 1 13 13 ALA H H 1 8.341 0.011 . 1 . . . . 32 ALA HN . 25455 1 86 . 1 1 13 13 ALA HA H 1 4.112 0.004 . 1 . . . . 32 ALA HA . 25455 1 87 . 1 1 13 13 ALA HB1 H 1 1.584 0.009 . 1 . . . . 32 ALA QB . 25455 1 88 . 1 1 13 13 ALA HB2 H 1 1.584 0.009 . 1 . . . . 32 ALA QB . 25455 1 89 . 1 1 13 13 ALA HB3 H 1 1.584 0.009 . 1 . . . . 32 ALA QB . 25455 1 90 . 1 1 13 13 ALA CA C 13 55.205 0.027 . 1 . . . . 32 ALA CA . 25455 1 91 . 1 1 13 13 ALA CB C 13 18.001 0.038 . 1 . . . . 32 ALA CB . 25455 1 92 . 1 1 13 13 ALA N N 15 122.953 0.000 . 1 . . . . 32 ALA N . 25455 1 93 . 1 1 14 14 THR H H 1 7.873 0.013 . 1 . . . . 33 THR HN . 25455 1 94 . 1 1 14 14 THR HA H 1 3.968 0.006 . 1 . . . . 33 THR HA . 25455 1 95 . 1 1 14 14 THR HB H 1 3.993 0.004 . 1 . . . . 33 THR HB . 25455 1 96 . 1 1 14 14 THR HG21 H 1 0.704 0.007 . 1 . . . . 33 THR QG2 . 25455 1 97 . 1 1 14 14 THR HG22 H 1 0.704 0.007 . 1 . . . . 33 THR QG2 . 25455 1 98 . 1 1 14 14 THR HG23 H 1 0.704 0.007 . 1 . . . . 33 THR QG2 . 25455 1 99 . 1 1 14 14 THR CA C 13 66.253 0.008 . 1 . . . . 33 THR CA . 25455 1 100 . 1 1 14 14 THR CB C 13 69.928 0.007 . 1 . . . . 33 THR CB . 25455 1 101 . 1 1 14 14 THR CG2 C 13 20.729 0.041 . 1 . . . . 33 THR CG . 25455 1 102 . 1 1 14 14 THR N N 15 111.892 0.000 . 1 . . . . 33 THR N . 25455 1 103 . 1 1 15 15 HIS H H 1 8.238 0.003 . 1 . . . . 34 HIS HN . 25455 1 104 . 1 1 15 15 HIS HA H 1 5.216 0.006 . 1 . . . . 34 HIS HA . 25455 1 105 . 1 1 15 15 HIS HB2 H 1 3.464 0.008 . 2 . . . . 34 HIS HB2 . 25455 1 106 . 1 1 15 15 HIS HB3 H 1 3.547 0.006 . 2 . . . . 34 HIS HB3 . 25455 1 107 . 1 1 15 15 HIS HD2 H 1 7.115 0.003 . 1 . . . . 34 HIS HD2 . 25455 1 108 . 1 1 15 15 HIS HE1 H 1 8.056 0.002 . 1 . . . . 34 HIS HE1 . 25455 1 109 . 1 1 15 15 HIS CA C 13 59.039 0.022 . 1 . . . . 34 HIS CA . 25455 1 110 . 1 1 15 15 HIS CB C 13 34.107 0.008 . 1 . . . . 34 HIS CB . 25455 1 111 . 1 1 15 15 HIS N N 15 114.874 0.000 . 1 . . . . 34 HIS N . 25455 1 112 . 1 1 16 16 CYS H H 1 8.509 0.015 . 1 . . . . 35 CYS HN . 25455 1 113 . 1 1 16 16 CYS HA H 1 5.653 0.006 . 1 . . . . 35 CYS HA . 25455 1 114 . 1 1 16 16 CYS HB2 H 1 0.958 0.006 . 2 . . . . 35 CYS HB2 . 25455 1 115 . 1 1 16 16 CYS HB3 H 1 2.063 0.007 . 2 . . . . 35 CYS HB3 . 25455 1 116 . 1 1 16 16 CYS CA C 13 55.495 0.004 . 1 . . . . 35 CYS CA . 25455 1 117 . 1 1 16 16 CYS CB C 13 37.355 0.007 . 1 . . . . 35 CYS CB . 25455 1 118 . 1 1 16 16 CYS N N 15 117.912 0.000 . 1 . . . . 35 CYS N . 25455 1 119 . 1 1 17 17 ALA H H 1 7.227 0.004 . 1 . . . . 36 ALA HN . 25455 1 120 . 1 1 17 17 ALA HA H 1 3.107 0.006 . 1 . . . . 36 ALA HA . 25455 1 121 . 1 1 17 17 ALA HB1 H 1 1.459 0.009 . 1 . . . . 36 ALA QB . 25455 1 122 . 1 1 17 17 ALA HB2 H 1 1.459 0.009 . 1 . . . . 36 ALA QB . 25455 1 123 . 1 1 17 17 ALA HB3 H 1 1.459 0.009 . 1 . . . . 36 ALA QB . 25455 1 124 . 1 1 17 17 ALA CA C 13 54.702 0.003 . 1 . . . . 36 ALA CA . 25455 1 125 . 1 1 17 17 ALA CB C 13 19.277 0.017 . 1 . . . . 36 ALA CB . 25455 1 126 . 1 1 17 17 ALA N N 15 119.564 0.000 . 1 . . . . 36 ALA N . 25455 1 127 . 1 1 18 18 GLY H H 1 8.403 0.012 . 1 . . . . 37 GLY HN . 25455 1 128 . 1 1 18 18 GLY HA2 H 1 3.775 0.009 . 2 . . . . 37 GLY HA1 . 25455 1 129 . 1 1 18 18 GLY HA3 H 1 3.665 0.008 . 2 . . . . 37 GLY HA2 . 25455 1 130 . 1 1 18 18 GLY CA C 13 46.602 0.001 . 1 . . . . 37 GLY CA . 25455 1 131 . 1 1 18 18 GLY N N 15 105.346 0.000 . 1 . . . . 37 GLY N . 25455 1 132 . 1 1 19 19 CYS H H 1 6.207 0.003 . 1 . . . . 38 CYS HN . 25455 1 133 . 1 1 19 19 CYS HA H 1 4.563 0.012 . 1 . . . . 38 CYS HA . 25455 1 134 . 1 1 19 19 CYS HB2 H 1 0.623 0.010 . 2 . . . . 38 CYS HB2 . 25455 1 135 . 1 1 19 19 CYS HB3 H 1 1.686 0.011 . 2 . . . . 38 CYS HB3 . 25455 1 136 . 1 1 19 19 CYS CA C 13 53.566 0.004 . 1 . . . . 38 CYS CA . 25455 1 137 . 1 1 19 19 CYS CB C 13 36.613 0.022 . 1 . . . . 38 CYS CB . 25455 1 138 . 1 1 19 19 CYS N N 15 114.260 0.000 . 1 . . . . 38 CYS N . 25455 1 139 . 1 1 20 20 HIS H H 1 6.423 0.002 . 1 . . . . 39 HIS HN . 25455 1 140 . 1 1 20 20 HIS HA H 1 3.497 0.007 . 1 . . . . 39 HIS HA . 25455 1 141 . 1 1 20 20 HIS HB2 H 1 0.999 0.010 . 2 . . . . 39 HIS HB2 . 25455 1 142 . 1 1 20 20 HIS HB3 H 1 1.286 0.009 . 2 . . . . 39 HIS HB3 . 25455 1 143 . 1 1 20 20 HIS HD1 H 1 8.927 0.006 . 1 . . . . 39 HIS HD1 . 25455 1 144 . 1 1 20 20 HIS HD2 H 1 0.522 0.001 . 1 . . . . 39 HIS HD2 . 25455 1 145 . 1 1 20 20 HIS HE1 H 1 1.131 0.000 . 1 . . . . 39 HIS HE1 . 25455 1 146 . 1 1 20 20 HIS CA C 13 51.068 0.004 . 1 . . . . 39 HIS CA . 25455 1 147 . 1 1 20 20 HIS CB C 13 27.996 0.027 . 1 . . . . 39 HIS CB . 25455 1 148 . 1 1 20 20 HIS N N 15 113.263 0.000 . 1 . . . . 39 HIS N . 25455 1 149 . 1 1 20 20 HIS ND1 N 15 162.227 0.000 . 1 . . . . 39 HIS ND1 . 25455 1 150 . 1 1 21 21 PRO HA H 1 4.186 0.010 . 1 . . . . 40 PRO HA . 25455 1 151 . 1 1 21 21 PRO HB2 H 1 1.775 0.010 . 2 . . . . 40 PRO HB2 . 25455 1 152 . 1 1 21 21 PRO HB3 H 1 1.987 0.007 . 2 . . . . 40 PRO HB3 . 25455 1 153 . 1 1 21 21 PRO HD2 H 1 2.572 0.009 . 2 . . . . 40 PRO HD2 . 25455 1 154 . 1 1 21 21 PRO HD3 H 1 2.687 0.010 . 2 . . . . 40 PRO HD3 . 25455 1 155 . 1 1 21 21 PRO HG2 H 1 1.665 0.008 . 2 . . . . 40 PRO HG2 . 25455 1 156 . 1 1 21 21 PRO HG3 H 1 1.783 0.027 . 2 . . . . 40 PRO HG3 . 25455 1 157 . 1 1 21 21 PRO CA C 13 64.062 0.004 . 1 . . . . 40 PRO CA . 25455 1 158 . 1 1 21 21 PRO CB C 13 30.149 0.012 . 1 . . . . 40 PRO CB . 25455 1 159 . 1 1 21 21 PRO CD C 13 50.591 0.019 . 1 . . . . 40 PRO CD . 25455 1 160 . 1 1 21 21 PRO CG C 13 27.706 0.007 . 1 . . . . 40 PRO CG . 25455 1 161 . 1 1 22 22 GLN H H 1 9.626 0.009 . 1 . . . . 41 GLN HN . 25455 1 162 . 1 1 22 22 GLN HA H 1 3.834 0.006 . 1 . . . . 41 GLN HA . 25455 1 163 . 1 1 22 22 GLN HB2 H 1 1.978 0.006 . 2 . . . . 41 GLN HB2 . 25455 1 164 . 1 1 22 22 GLN HB3 H 1 2.262 0.001 . 2 . . . . 41 GLN HB3 . 25455 1 165 . 1 1 22 22 GLN HE21 H 1 7.461 0.012 . 2 . . . . 41 GLN HE21 . 25455 1 166 . 1 1 22 22 GLN HE22 H 1 6.790 0.015 . 2 . . . . 41 GLN HE22 . 25455 1 167 . 1 1 22 22 GLN HG2 H 1 2.304 0.002 . 2 . . . . 41 GLN HG2 . 25455 1 168 . 1 1 22 22 GLN HG3 H 1 2.340 0.009 . 2 . . . . 41 GLN HG3 . 25455 1 169 . 1 1 22 22 GLN CA C 13 57.058 0.006 . 1 . . . . 41 GLN CA . 25455 1 170 . 1 1 22 22 GLN CB C 13 27.059 0.016 . 1 . . . . 41 GLN CB . 25455 1 171 . 1 1 22 22 GLN CG C 13 34.638 0.004 . 1 . . . . 41 GLN CG . 25455 1 172 . 1 1 22 22 GLN N N 15 122.048 0.000 . 1 . . . . 41 GLN N . 25455 1 173 . 1 1 22 22 GLN NE2 N 15 111.850 0.001 . 1 . . . . 41 GLN NE2 . 25455 1 174 . 1 1 23 23 GLY H H 1 7.455 0.009 . 1 . . . . 42 GLY HN . 25455 1 175 . 1 1 23 23 GLY HA2 H 1 2.431 0.010 . 2 . . . . 42 GLY HA1 . 25455 1 176 . 1 1 23 23 GLY HA3 H 1 1.759 0.006 . 2 . . . . 42 GLY HA2 . 25455 1 177 . 1 1 23 23 GLY CA C 13 44.920 0.011 . 1 . . . . 42 GLY CA . 25455 1 178 . 1 1 23 23 GLY N N 15 104.398 0.000 . 1 . . . . 42 GLY N . 25455 1 179 . 1 1 24 24 GLY H H 1 7.127 0.010 . 1 . . . . 43 GLY HN . 25455 1 180 . 1 1 24 24 GLY HA2 H 1 3.698 0.007 . 2 . . . . 43 GLY HA1 . 25455 1 181 . 1 1 24 24 GLY HA3 H 1 3.247 0.006 . 2 . . . . 43 GLY HA2 . 25455 1 182 . 1 1 24 24 GLY CA C 13 43.412 0.014 . 1 . . . . 43 GLY CA . 25455 1 183 . 1 1 24 24 GLY N N 15 107.942 0.000 . 1 . . . . 43 GLY N . 25455 1 184 . 1 1 25 25 ASN H H 1 8.236 0.011 . 1 . . . . 44 ASN HN . 25455 1 185 . 1 1 25 25 ASN HA H 1 3.979 0.010 . 1 . . . . 44 ASN HA . 25455 1 186 . 1 1 25 25 ASN HB2 H 1 1.440 0.011 . 2 . . . . 44 ASN HB2 . 25455 1 187 . 1 1 25 25 ASN HB3 H 1 2.386 0.007 . 2 . . . . 44 ASN HB3 . 25455 1 188 . 1 1 25 25 ASN HD21 H 1 7.242 0.011 . 2 . . . . 44 ASN HD21 . 25455 1 189 . 1 1 25 25 ASN HD22 H 1 5.051 0.003 . 2 . . . . 44 ASN HD22 . 25455 1 190 . 1 1 25 25 ASN CA C 13 53.127 0.006 . 1 . . . . 44 ASN CA . 25455 1 191 . 1 1 25 25 ASN CB C 13 37.833 0.039 . 1 . . . . 44 ASN CB . 25455 1 192 . 1 1 25 25 ASN N N 15 119.603 0.000 . 1 . . . . 44 ASN N . 25455 1 193 . 1 1 25 25 ASN ND2 N 15 112.274 0.000 . 1 . . . . 44 ASN ND2 . 25455 1 194 . 1 1 26 26 THR H H 1 8.285 0.008 . 1 . . . . 45 THR HN . 25455 1 195 . 1 1 26 26 THR HA H 1 4.000 0.018 . 1 . . . . 45 THR HA . 25455 1 196 . 1 1 26 26 THR HB H 1 4.327 0.008 . 1 . . . . 45 THR HB . 25455 1 197 . 1 1 26 26 THR HG21 H 1 0.895 0.010 . 1 . . . . 45 THR QG2 . 25455 1 198 . 1 1 26 26 THR HG22 H 1 0.895 0.010 . 1 . . . . 45 THR QG2 . 25455 1 199 . 1 1 26 26 THR HG23 H 1 0.895 0.010 . 1 . . . . 45 THR QG2 . 25455 1 200 . 1 1 26 26 THR CA C 13 62.723 0.030 . 1 . . . . 45 THR CA . 25455 1 201 . 1 1 26 26 THR CB C 13 68.307 0.065 . 1 . . . . 45 THR CB . 25455 1 202 . 1 1 26 26 THR CG2 C 13 22.643 0.036 . 1 . . . . 45 THR CG . 25455 1 203 . 1 1 26 26 THR N N 15 115.227 0.000 . 1 . . . . 45 THR N . 25455 1 204 . 1 1 27 27 VAL H H 1 8.362 0.023 . 1 . . . . 46 VAL HN . 25455 1 205 . 1 1 27 27 VAL HA H 1 4.245 0.010 . 1 . . . . 46 VAL HA . 25455 1 206 . 1 1 27 27 VAL HB H 1 2.488 0.009 . 1 . . . . 46 VAL HB . 25455 1 207 . 1 1 27 27 VAL HG11 H 1 1.179 0.010 . 1 . . . . 46 VAL QG1 . 25455 1 208 . 1 1 27 27 VAL HG12 H 1 1.179 0.010 . 1 . . . . 46 VAL QG1 . 25455 1 209 . 1 1 27 27 VAL HG13 H 1 1.179 0.010 . 1 . . . . 46 VAL QG1 . 25455 1 210 . 1 1 27 27 VAL HG21 H 1 1.393 0.009 . 1 . . . . 46 VAL QG2 . 25455 1 211 . 1 1 27 27 VAL HG22 H 1 1.393 0.009 . 1 . . . . 46 VAL QG2 . 25455 1 212 . 1 1 27 27 VAL HG23 H 1 1.393 0.009 . 1 . . . . 46 VAL QG2 . 25455 1 213 . 1 1 27 27 VAL CA C 13 64.989 0.011 . 1 . . . . 46 VAL CA . 25455 1 214 . 1 1 27 27 VAL CB C 13 34.166 0.025 . 1 . . . . 46 VAL CB . 25455 1 215 . 1 1 27 27 VAL CG1 C 13 21.316 0.014 . 1 . . . . 46 VAL CG1 . 25455 1 216 . 1 1 27 27 VAL CG2 C 13 21.907 0.025 . 1 . . . . 46 VAL CG2 . 25455 1 217 . 1 1 27 27 VAL N N 15 123.542 0.000 . 1 . . . . 46 VAL N . 25455 1 218 . 1 1 28 28 HIS H H 1 7.692 0.008 . 1 . . . . 47 HIS HN . 25455 1 219 . 1 1 28 28 HIS HA H 1 5.679 0.006 . 1 . . . . 47 HIS HA . 25455 1 220 . 1 1 28 28 HIS HB2 H 1 3.513 0.007 . 2 . . . . 47 HIS HB2 . 25455 1 221 . 1 1 28 28 HIS HB3 H 1 3.567 0.007 . 2 . . . . 47 HIS HB3 . 25455 1 222 . 1 1 28 28 HIS HD2 H 1 7.692 0.003 . 1 . . . . 47 HIS HD2 . 25455 1 223 . 1 1 28 28 HIS HE1 H 1 8.595 0.000 . 1 . . . . 47 HIS HE1 . 25455 1 224 . 1 1 28 28 HIS CA C 13 50.815 0.015 . 1 . . . . 47 HIS CA . 25455 1 225 . 1 1 28 28 HIS CB C 13 31.012 0.017 . 1 . . . . 47 HIS CB . 25455 1 226 . 1 1 28 28 HIS N N 15 118.467 0.000 . 1 . . . . 47 HIS N . 25455 1 227 . 1 1 29 29 PRO HA H 1 4.663 0.002 . 1 . . . . 48 PRO HA . 25455 1 228 . 1 1 29 29 PRO HB2 H 1 2.071 0.219 . 2 . . . . 48 PRO HB2 . 25455 1 229 . 1 1 29 29 PRO HB3 H 1 2.399 0.001 . 2 . . . . 48 PRO HB3 . 25455 1 230 . 1 1 29 29 PRO HD2 H 1 3.675 0.008 . 2 . . . . 48 PRO HD2 . 25455 1 231 . 1 1 29 29 PRO HD3 H 1 3.840 0.007 . 2 . . . . 48 PRO HD3 . 25455 1 232 . 1 1 29 29 PRO HG2 H 1 2.056 0.011 . 2 . . . . 48 PRO HG2 . 25455 1 233 . 1 1 29 29 PRO HG3 H 1 1.901 0.008 . 2 . . . . 48 PRO HG3 . 25455 1 234 . 1 1 29 29 PRO CA C 13 65.100 0.006 . 1 . . . . 48 PRO CA . 25455 1 235 . 1 1 29 29 PRO CB C 13 32.838 0.044 . 1 . . . . 48 PRO CB . 25455 1 236 . 1 1 29 29 PRO CD C 13 51.289 0.006 . 1 . . . . 48 PRO CD . 25455 1 237 . 1 1 29 29 PRO CG C 13 27.210 0.045 . 1 . . . . 48 PRO CG . 25455 1 238 . 1 1 30 30 GLU H H 1 9.023 0.009 . 1 . . . . 49 GLU HN . 25455 1 239 . 1 1 30 30 GLU HA H 1 4.327 0.011 . 1 . . . . 49 GLU HA . 25455 1 240 . 1 1 30 30 GLU HB2 H 1 2.065 0.007 . 2 . . . . 49 GLU HB2 . 25455 1 241 . 1 1 30 30 GLU HB3 H 1 2.172 0.004 . 2 . . . . 49 GLU HB3 . 25455 1 242 . 1 1 30 30 GLU HG2 H 1 2.317 0.006 . 2 . . . . 49 GLU HG2 . 25455 1 243 . 1 1 30 30 GLU HG3 H 1 2.458 0.001 . 2 . . . . 49 GLU HG3 . 25455 1 244 . 1 1 30 30 GLU CA C 13 57.630 0.008 . 1 . . . . 49 GLU CA . 25455 1 245 . 1 1 30 30 GLU CB C 13 29.478 0.011 . 1 . . . . 49 GLU CB . 25455 1 246 . 1 1 30 30 GLU CG C 13 36.572 0.004 . 1 . . . . 49 GLU CG . 25455 1 247 . 1 1 30 30 GLU N N 15 114.664 0.000 . 1 . . . . 49 GLU N . 25455 1 248 . 1 1 31 31 LYS H H 1 8.162 0.009 . 1 . . . . 50 LYS HN . 25455 1 249 . 1 1 31 31 LYS HB2 H 1 2.237 0.011 . 2 . . . . 50 LYS HB2 . 25455 1 250 . 1 1 31 31 LYS HB3 H 1 2.450 0.011 . 2 . . . . 50 LYS HB3 . 25455 1 251 . 1 1 31 31 LYS HD2 H 1 1.962 0.001 . 2 . . . . 50 LYS HD2 . 25455 1 252 . 1 1 31 31 LYS HD3 H 1 2.015 0.002 . 2 . . . . 50 LYS HD3 . 25455 1 253 . 1 1 31 31 LYS HE2 H 1 3.316 0.004 . 2 . . . . 50 LYS HE2 . 25455 1 254 . 1 1 31 31 LYS HE3 H 1 3.341 0.002 . 2 . . . . 50 LYS HE3 . 25455 1 255 . 1 1 31 31 LYS HG2 H 1 1.820 0.272 . 2 . . . . 50 LYS HG2 . 25455 1 256 . 1 1 31 31 LYS HG3 H 1 1.917 0.271 . 2 . . . . 50 LYS HG3 . 25455 1 257 . 1 1 31 31 LYS CA C 13 53.362 0.004 . 1 . . . . 50 LYS CA . 25455 1 258 . 1 1 31 31 LYS CB C 13 31.892 0.070 . 1 . . . . 50 LYS CB . 25455 1 259 . 1 1 31 31 LYS CD C 13 29.535 0.019 . 1 . . . . 50 LYS CD . 25455 1 260 . 1 1 31 31 LYS CE C 13 42.755 0.007 . 1 . . . . 50 LYS CE . 25455 1 261 . 1 1 31 31 LYS CG C 13 24.253 0.024 . 1 . . . . 50 LYS CG . 25455 1 262 . 1 1 31 31 LYS N N 15 122.859 0.000 . 1 . . . . 50 LYS N . 25455 1 263 . 1 1 32 32 THR H H 1 6.927 0.016 . 1 . . . . 51 THR HN . 25455 1 264 . 1 1 32 32 THR HA H 1 3.468 0.009 . 1 . . . . 51 THR HA . 25455 1 265 . 1 1 32 32 THR HB H 1 4.651 0.000 . 1 . . . . 51 THR HB . 25455 1 266 . 1 1 32 32 THR HG21 H 1 1.066 0.008 . 1 . . . . 51 THR QG2 . 25455 1 267 . 1 1 32 32 THR HG22 H 1 1.066 0.008 . 1 . . . . 51 THR QG2 . 25455 1 268 . 1 1 32 32 THR HG23 H 1 1.066 0.008 . 1 . . . . 51 THR QG2 . 25455 1 269 . 1 1 32 32 THR CA C 13 60.854 0.014 . 1 . . . . 51 THR CA . 25455 1 270 . 1 1 32 32 THR CB C 13 68.983 0.007 . 1 . . . . 51 THR CB . 25455 1 271 . 1 1 32 32 THR CG2 C 13 22.467 0.004 . 1 . . . . 51 THR CG . 25455 1 272 . 1 1 32 32 THR N N 15 109.480 0.000 . 1 . . . . 51 THR N . 25455 1 273 . 1 1 33 33 LEU H H 1 8.240 0.012 . 1 . . . . 52 LEU HN . 25455 1 274 . 1 1 33 33 LEU HA H 1 3.961 0.009 . 1 . . . . 52 LEU HA . 25455 1 275 . 1 1 33 33 LEU HB2 H 1 0.836 0.010 . 2 . . . . 52 LEU HB2 . 25455 1 276 . 1 1 33 33 LEU HB3 H 1 1.307 0.008 . 2 . . . . 52 LEU HB3 . 25455 1 277 . 1 1 33 33 LEU HD11 H 1 -0.509 0.157 . 1 . . . . 52 LEU QD1 . 25455 1 278 . 1 1 33 33 LEU HD12 H 1 -0.509 0.157 . 1 . . . . 52 LEU QD1 . 25455 1 279 . 1 1 33 33 LEU HD13 H 1 -0.509 0.157 . 1 . . . . 52 LEU QD1 . 25455 1 280 . 1 1 33 33 LEU HD21 H 1 -0.810 0.296 . 1 . . . . 52 LEU QD2 . 25455 1 281 . 1 1 33 33 LEU HD22 H 1 -0.810 0.296 . 1 . . . . 52 LEU QD2 . 25455 1 282 . 1 1 33 33 LEU HD23 H 1 -0.810 0.296 . 1 . . . . 52 LEU QD2 . 25455 1 283 . 1 1 33 33 LEU HG H 1 0.023 0.010 . 1 . . . . 52 LEU HG . 25455 1 284 . 1 1 33 33 LEU CA C 13 54.024 0.026 . 1 . . . . 52 LEU CA . 25455 1 285 . 1 1 33 33 LEU CB C 13 40.127 0.011 . 1 . . . . 52 LEU CB . 25455 1 286 . 1 1 33 33 LEU CD1 C 13 21.501 0.027 . 1 . . . . 52 LEU CD1 . 25455 1 287 . 1 1 33 33 LEU CD2 C 13 25.567 0.037 . 1 . . . . 52 LEU CD2 . 25455 1 288 . 1 1 33 33 LEU CG C 13 26.118 0.045 . 1 . . . . 52 LEU CG . 25455 1 289 . 1 1 33 33 LEU N N 15 114.647 0.000 . 1 . . . . 52 LEU N . 25455 1 290 . 1 1 34 34 ALA H H 1 6.892 0.017 . 1 . . . . 53 ALA HN . 25455 1 291 . 1 1 34 34 ALA HA H 1 4.029 0.009 . 1 . . . . 53 ALA HA . 25455 1 292 . 1 1 34 34 ALA HB1 H 1 1.353 0.009 . 1 . . . . 53 ALA QB . 25455 1 293 . 1 1 34 34 ALA HB2 H 1 1.353 0.009 . 1 . . . . 53 ALA QB . 25455 1 294 . 1 1 34 34 ALA HB3 H 1 1.353 0.009 . 1 . . . . 53 ALA QB . 25455 1 295 . 1 1 34 34 ALA CA C 13 52.765 0.015 . 1 . . . . 53 ALA CA . 25455 1 296 . 1 1 34 34 ALA CB C 13 19.141 0.025 . 1 . . . . 53 ALA CB . 25455 1 297 . 1 1 34 34 ALA N N 15 120.763 0.000 . 1 . . . . 53 ALA N . 25455 1 298 . 1 1 35 35 ARG H H 1 7.783 0.011 . 1 . . . . 54 ARG HN . 25455 1 299 . 1 1 35 35 ARG HA H 1 3.676 0.022 . 1 . . . . 54 ARG HA . 25455 1 300 . 1 1 35 35 ARG HB2 H 1 1.897 0.002 . 2 . . . . 54 ARG HB2 . 25455 1 301 . 1 1 35 35 ARG HB3 H 1 2.000 0.001 . 2 . . . . 54 ARG HB3 . 25455 1 302 . 1 1 35 35 ARG HD2 H 1 3.234 0.004 . 2 . . . . 54 ARG HD2 . 25455 1 303 . 1 1 35 35 ARG HD3 H 1 3.255 0.002 . 2 . . . . 54 ARG HD3 . 25455 1 304 . 1 1 35 35 ARG HE H 1 7.554 0.002 . 1 . . . . 54 ARG HE . 25455 1 305 . 1 1 35 35 ARG HG2 H 1 1.437 0.012 . 2 . . . . 54 ARG HG2 . 25455 1 306 . 1 1 35 35 ARG HG3 H 1 1.640 0.005 . 2 . . . . 54 ARG HG3 . 25455 1 307 . 1 1 35 35 ARG CA C 13 61.270 0.000 . 1 . . . . 54 ARG CA . 25455 1 308 . 1 1 35 35 ARG CB C 13 30.957 0.000 . 1 . . . . 54 ARG CB . 25455 1 309 . 1 1 35 35 ARG CD C 13 43.714 0.000 . 1 . . . . 54 ARG CD . 25455 1 310 . 1 1 35 35 ARG CG C 13 26.943 0.028 . 1 . . . . 54 ARG CG . 25455 1 311 . 1 1 35 35 ARG N N 15 124.737 0.000 . 1 . . . . 54 ARG N . 25455 1 312 . 1 1 35 35 ARG NE N 15 84.710 0.000 . 1 . . . . 54 ARG NE . 25455 1 313 . 1 1 36 36 ALA H H 1 9.435 0.009 . 1 . . . . 55 ALA HN . 25455 1 314 . 1 1 36 36 ALA HA H 1 4.092 0.005 . 1 . . . . 55 ALA HA . 25455 1 315 . 1 1 36 36 ALA HB1 H 1 1.425 0.003 . 1 . . . . 55 ALA QB . 25455 1 316 . 1 1 36 36 ALA HB2 H 1 1.425 0.003 . 1 . . . . 55 ALA QB . 25455 1 317 . 1 1 36 36 ALA HB3 H 1 1.425 0.003 . 1 . . . . 55 ALA QB . 25455 1 318 . 1 1 36 36 ALA CA C 13 55.469 0.010 . 1 . . . . 55 ALA CA . 25455 1 319 . 1 1 36 36 ALA CB C 13 18.272 0.011 . 1 . . . . 55 ALA CB . 25455 1 320 . 1 1 36 36 ALA N N 15 117.664 0.000 . 1 . . . . 55 ALA N . 25455 1 321 . 1 1 37 37 ARG H H 1 6.995 0.008 . 1 . . . . 56 ARG HN . 25455 1 322 . 1 1 37 37 ARG HA H 1 4.259 0.011 . 1 . . . . 56 ARG HA . 25455 1 323 . 1 1 37 37 ARG HB2 H 1 1.894 0.006 . 2 . . . . 56 ARG HB2 . 25455 1 324 . 1 1 37 37 ARG HD2 H 1 3.334 0.009 . 2 . . . . 56 ARG HD2 . 25455 1 325 . 1 1 37 37 ARG HD3 H 1 3.405 0.009 . 2 . . . . 56 ARG HD3 . 25455 1 326 . 1 1 37 37 ARG HE H 1 7.169 0.006 . 1 . . . . 56 ARG HE . 25455 1 327 . 1 1 37 37 ARG HG2 H 1 1.774 0.011 . 2 . . . . 56 ARG HG2 . 25455 1 328 . 1 1 37 37 ARG HG3 H 1 1.861 0.003 . 2 . . . . 56 ARG HG3 . 25455 1 329 . 1 1 37 37 ARG CA C 13 56.961 0.044 . 1 . . . . 56 ARG CA . 25455 1 330 . 1 1 37 37 ARG CB C 13 29.178 0.022 . 1 . . . . 56 ARG CB . 25455 1 331 . 1 1 37 37 ARG CD C 13 42.314 0.024 . 1 . . . . 56 ARG CD . 25455 1 332 . 1 1 37 37 ARG CG C 13 26.096 0.025 . 1 . . . . 56 ARG CG . 25455 1 333 . 1 1 37 37 ARG N N 15 115.583 0.000 . 1 . . . . 56 ARG N . 25455 1 334 . 1 1 37 37 ARG NE N 15 84.254 0.000 . 1 . . . . 56 ARG NE . 25455 1 335 . 1 1 38 38 ARG H H 1 8.505 0.005 . 1 . . . . 57 ARG HN . 25455 1 336 . 1 1 38 38 ARG HA H 1 4.112 0.008 . 1 . . . . 57 ARG HA . 25455 1 337 . 1 1 38 38 ARG HB2 H 1 1.721 0.008 . 2 . . . . 57 ARG HB2 . 25455 1 338 . 1 1 38 38 ARG HB3 H 1 1.758 0.003 . 2 . . . . 57 ARG HB3 . 25455 1 339 . 1 1 38 38 ARG HD2 H 1 2.949 0.046 . 2 . . . . 57 ARG HD2 . 25455 1 340 . 1 1 38 38 ARG HD3 H 1 2.991 0.055 . 2 . . . . 57 ARG HD3 . 25455 1 341 . 1 1 38 38 ARG HG2 H 1 1.438 0.002 . 2 . . . . 57 ARG HG2 . 25455 1 342 . 1 1 38 38 ARG HG3 H 1 1.463 0.003 . 2 . . . . 57 ARG HG3 . 25455 1 343 . 1 1 38 38 ARG CA C 13 60.478 0.105 . 1 . . . . 57 ARG CA . 25455 1 344 . 1 1 38 38 ARG CB C 13 29.206 0.046 . 1 . . . . 57 ARG CB . 25455 1 345 . 1 1 38 38 ARG CD C 13 42.293 0.019 . 1 . . . . 57 ARG CD . 25455 1 346 . 1 1 38 38 ARG CG C 13 24.911 0.017 . 1 . . . . 57 ARG CG . 25455 1 347 . 1 1 38 38 ARG N N 15 117.993 0.000 . 1 . . . . 57 ARG N . 25455 1 348 . 1 1 39 39 GLU H H 1 8.710 0.008 . 1 . . . . 58 GLU HN . 25455 1 349 . 1 1 39 39 GLU HA H 1 3.783 0.004 . 1 . . . . 58 GLU HA . 25455 1 350 . 1 1 39 39 GLU HB2 H 1 2.012 0.011 . 2 . . . . 58 GLU HB2 . 25455 1 351 . 1 1 39 39 GLU HB3 H 1 2.092 0.009 . 2 . . . . 58 GLU HB3 . 25455 1 352 . 1 1 39 39 GLU HG2 H 1 2.897 0.023 . 2 . . . . 58 GLU HG2 . 25455 1 353 . 1 1 39 39 GLU HG3 H 1 2.854 0.002 . 2 . . . . 58 GLU HG3 . 25455 1 354 . 1 1 39 39 GLU CA C 13 60.551 0.020 . 1 . . . . 58 GLU CA . 25455 1 355 . 1 1 39 39 GLU CB C 13 28.780 0.040 . 1 . . . . 58 GLU CB . 25455 1 356 . 1 1 39 39 GLU CG C 13 38.370 0.025 . 1 . . . . 58 GLU CG . 25455 1 357 . 1 1 39 39 GLU N N 15 119.706 0.000 . 1 . . . . 58 GLU N . 25455 1 358 . 1 1 40 40 ALA H H 1 7.541 0.008 . 1 . . . . 59 ALA HN . 25455 1 359 . 1 1 40 40 ALA HA H 1 4.300 0.007 . 1 . . . . 59 ALA HA . 25455 1 360 . 1 1 40 40 ALA HB1 H 1 1.651 0.009 . 1 . . . . 59 ALA QB . 25455 1 361 . 1 1 40 40 ALA HB2 H 1 1.651 0.009 . 1 . . . . 59 ALA QB . 25455 1 362 . 1 1 40 40 ALA HB3 H 1 1.651 0.009 . 1 . . . . 59 ALA QB . 25455 1 363 . 1 1 40 40 ALA CA C 13 54.684 0.006 . 1 . . . . 59 ALA CA . 25455 1 364 . 1 1 40 40 ALA CB C 13 17.870 0.038 . 1 . . . . 59 ALA CB . 25455 1 365 . 1 1 40 40 ALA N N 15 122.846 0.000 . 1 . . . . 59 ALA N . 25455 1 366 . 1 1 41 41 ASN H H 1 7.403 0.010 . 1 . . . . 60 ASN HN . 25455 1 367 . 1 1 41 41 ASN HA H 1 5.096 0.008 . 1 . . . . 60 ASN HA . 25455 1 368 . 1 1 41 41 ASN HB2 H 1 2.911 0.007 . 2 . . . . 60 ASN HB2 . 25455 1 369 . 1 1 41 41 ASN HB3 H 1 3.305 0.007 . 2 . . . . 60 ASN HB3 . 25455 1 370 . 1 1 41 41 ASN HD21 H 1 7.539 0.013 . 2 . . . . 60 ASN HD21 . 25455 1 371 . 1 1 41 41 ASN HD22 H 1 7.744 0.009 . 2 . . . . 60 ASN HD22 . 25455 1 372 . 1 1 41 41 ASN CA C 13 52.629 0.018 . 1 . . . . 60 ASN CA . 25455 1 373 . 1 1 41 41 ASN CB C 13 40.294 0.016 . 1 . . . . 60 ASN CB . 25455 1 374 . 1 1 41 41 ASN N N 15 114.982 0.000 . 1 . . . . 60 ASN N . 25455 1 375 . 1 1 41 41 ASN ND2 N 15 113.482 0.000 . 1 . . . . 60 ASN ND2 . 25455 1 376 . 1 1 42 42 GLY H H 1 7.852 0.010 . 1 . . . . 61 GLY HN . 25455 1 377 . 1 1 42 42 GLY HA2 H 1 4.290 0.008 . 2 . . . . 61 GLY HA1 . 25455 1 378 . 1 1 42 42 GLY HA3 H 1 3.764 0.006 . 2 . . . . 61 GLY HA2 . 25455 1 379 . 1 1 42 42 GLY CA C 13 46.093 0.004 . 1 . . . . 61 GLY CA . 25455 1 380 . 1 1 42 42 GLY N N 15 106.220 0.000 . 1 . . . . 61 GLY N . 25455 1 381 . 1 1 43 43 ILE H H 1 8.266 0.009 . 1 . . . . 62 ILE HN . 25455 1 382 . 1 1 43 43 ILE HA H 1 4.224 0.018 . 1 . . . . 62 ILE HA . 25455 1 383 . 1 1 43 43 ILE HB H 1 1.932 0.011 . 1 . . . . 62 ILE HB . 25455 1 384 . 1 1 43 43 ILE HD11 H 1 0.788 0.008 . 1 . . . . 62 ILE QD1 . 25455 1 385 . 1 1 43 43 ILE HD12 H 1 0.788 0.008 . 1 . . . . 62 ILE QD1 . 25455 1 386 . 1 1 43 43 ILE HD13 H 1 0.788 0.008 . 1 . . . . 62 ILE QD1 . 25455 1 387 . 1 1 43 43 ILE HG12 H 1 1.009 0.004 . 2 . . . . 62 ILE HG12 . 25455 1 388 . 1 1 43 43 ILE HG13 H 1 1.492 0.017 . 2 . . . . 62 ILE HG13 . 25455 1 389 . 1 1 43 43 ILE HG21 H 1 0.905 0.009 . 1 . . . . 62 ILE QG2 . 25455 1 390 . 1 1 43 43 ILE HG22 H 1 0.905 0.009 . 1 . . . . 62 ILE QG2 . 25455 1 391 . 1 1 43 43 ILE HG23 H 1 0.905 0.009 . 1 . . . . 62 ILE QG2 . 25455 1 392 . 1 1 43 43 ILE CA C 13 60.419 0.025 . 1 . . . . 62 ILE CA . 25455 1 393 . 1 1 43 43 ILE CB C 13 37.743 0.050 . 1 . . . . 62 ILE CB . 25455 1 394 . 1 1 43 43 ILE CD1 C 13 15.257 0.014 . 1 . . . . 62 ILE CD1 . 25455 1 395 . 1 1 43 43 ILE CG1 C 13 27.139 0.010 . 1 . . . . 62 ILE CG1 . 25455 1 396 . 1 1 43 43 ILE CG2 C 13 19.449 0.008 . 1 . . . . 62 ILE CG2 . 25455 1 397 . 1 1 43 43 ILE N N 15 123.558 0.000 . 1 . . . . 62 ILE N . 25455 1 398 . 1 1 44 44 ARG H H 1 9.361 0.019 . 1 . . . . 63 ARG HN . 25455 1 399 . 1 1 44 44 ARG HA H 1 3.308 0.001 . 1 . . . . 63 ARG HA . 25455 1 400 . 1 1 44 44 ARG HB2 H 1 2.053 0.010 . 2 . . . . 63 ARG HB2 . 25455 1 401 . 1 1 44 44 ARG HB3 H 1 1.945 0.007 . 2 . . . . 63 ARG HB3 . 25455 1 402 . 1 1 44 44 ARG HD2 H 1 3.277 0.011 . 2 . . . . 63 ARG HD2 . 25455 1 403 . 1 1 44 44 ARG HE H 1 7.389 0.002 . 1 . . . . 63 ARG HE . 25455 1 404 . 1 1 44 44 ARG HG2 H 1 1.485 0.010 . 2 . . . . 63 ARG HG2 . 25455 1 405 . 1 1 44 44 ARG HG3 H 1 1.610 0.008 . 2 . . . . 63 ARG HG3 . 25455 1 406 . 1 1 44 44 ARG CA C 13 57.821 0.000 . 1 . . . . 63 ARG CA . 25455 1 407 . 1 1 44 44 ARG CB C 13 33.460 0.040 . 1 . . . . 63 ARG CB . 25455 1 408 . 1 1 44 44 ARG CD C 13 43.307 0.027 . 1 . . . . 63 ARG CD . 25455 1 409 . 1 1 44 44 ARG CG C 13 28.794 0.021 . 1 . . . . 63 ARG CG . 25455 1 410 . 1 1 44 44 ARG N N 15 125.943 0.000 . 1 . . . . 63 ARG N . 25455 1 411 . 1 1 44 44 ARG NE N 15 84.704 0.000 . 1 . . . . 63 ARG NE . 25455 1 412 . 1 1 45 45 THR H H 1 8.499 0.233 . 1 . . . . 64 THR HN . 25455 1 413 . 1 1 45 45 THR HA H 1 4.858 0.012 . 1 . . . . 64 THR HA . 25455 1 414 . 1 1 45 45 THR HB H 1 4.862 0.003 . 1 . . . . 64 THR HB . 25455 1 415 . 1 1 45 45 THR HG21 H 1 1.319 0.005 . 1 . . . . 64 THR QG2 . 25455 1 416 . 1 1 45 45 THR HG22 H 1 1.319 0.005 . 1 . . . . 64 THR QG2 . 25455 1 417 . 1 1 45 45 THR HG23 H 1 1.319 0.005 . 1 . . . . 64 THR QG2 . 25455 1 418 . 1 1 45 45 THR CA C 13 59.784 0.009 . 1 . . . . 64 THR CA . 25455 1 419 . 1 1 45 45 THR CB C 13 73.182 0.029 . 1 . . . . 64 THR CB . 25455 1 420 . 1 1 45 45 THR CG2 C 13 21.820 0.014 . 1 . . . . 64 THR CG . 25455 1 421 . 1 1 45 45 THR N N 15 111.027 0.000 . 1 . . . . 64 THR N . 25455 1 422 . 1 1 46 46 VAL H H 1 8.605 0.013 . 1 . . . . 65 VAL HN . 25455 1 423 . 1 1 46 46 VAL HA H 1 3.460 0.011 . 1 . . . . 65 VAL HA . 25455 1 424 . 1 1 46 46 VAL HB H 1 2.167 0.005 . 1 . . . . 65 VAL HB . 25455 1 425 . 1 1 46 46 VAL HG11 H 1 1.138 0.003 . 1 . . . . 65 VAL QG1 . 25455 1 426 . 1 1 46 46 VAL HG12 H 1 1.138 0.003 . 1 . . . . 65 VAL QG1 . 25455 1 427 . 1 1 46 46 VAL HG13 H 1 1.138 0.003 . 1 . . . . 65 VAL QG1 . 25455 1 428 . 1 1 46 46 VAL HG21 H 1 1.158 0.009 . 1 . . . . 65 VAL QG2 . 25455 1 429 . 1 1 46 46 VAL HG22 H 1 1.158 0.009 . 1 . . . . 65 VAL QG2 . 25455 1 430 . 1 1 46 46 VAL HG23 H 1 1.158 0.009 . 1 . . . . 65 VAL QG2 . 25455 1 431 . 1 1 46 46 VAL CA C 13 67.517 0.009 . 1 . . . . 65 VAL CA . 25455 1 432 . 1 1 46 46 VAL CB C 13 32.189 0.058 . 1 . . . . 65 VAL CB . 25455 1 433 . 1 1 46 46 VAL CG1 C 13 21.949 0.004 . 1 . . . . 65 VAL CG1 . 25455 1 434 . 1 1 46 46 VAL CG2 C 13 23.223 0.009 . 1 . . . . 65 VAL CG2 . 25455 1 435 . 1 1 46 46 VAL N N 15 119.577 0.000 . 1 . . . . 65 VAL N . 25455 1 436 . 1 1 47 47 ARG H H 1 7.956 0.008 . 1 . . . . 66 ARG HN . 25455 1 437 . 1 1 47 47 ARG HA H 1 3.941 0.002 . 1 . . . . 66 ARG HA . 25455 1 438 . 1 1 47 47 ARG HB2 H 1 1.869 0.011 . 2 . . . . 66 ARG HB2 . 25455 1 439 . 1 1 47 47 ARG HB3 H 1 1.896 0.002 . 2 . . . . 66 ARG HB3 . 25455 1 440 . 1 1 47 47 ARG HD2 H 1 3.251 0.009 . 2 . . . . 66 ARG HD2 . 25455 1 441 . 1 1 47 47 ARG HE H 1 7.277 0.012 . 1 . . . . 66 ARG HE . 25455 1 442 . 1 1 47 47 ARG HG2 H 1 1.806 0.066 . 2 . . . . 66 ARG HG2 . 25455 1 443 . 1 1 47 47 ARG HG3 H 1 1.691 0.011 . 2 . . . . 66 ARG HG3 . 25455 1 444 . 1 1 47 47 ARG CA C 13 59.655 0.020 . 1 . . . . 66 ARG CA . 25455 1 445 . 1 1 47 47 ARG CB C 13 29.544 0.007 . 1 . . . . 66 ARG CB . 25455 1 446 . 1 1 47 47 ARG CD C 13 43.479 0.052 . 1 . . . . 66 ARG CD . 25455 1 447 . 1 1 47 47 ARG CG C 13 28.709 0.019 . 1 . . . . 66 ARG CG . 25455 1 448 . 1 1 47 47 ARG N N 15 117.826 0.000 . 1 . . . . 66 ARG N . 25455 1 449 . 1 1 47 47 ARG NE N 15 84.661 0.000 . 1 . . . . 66 ARG NE . 25455 1 450 . 1 1 48 48 ASP H H 1 8.182 0.008 . 1 . . . . 67 ASP HN . 25455 1 451 . 1 1 48 48 ASP HA H 1 4.575 0.017 . 1 . . . . 67 ASP HA . 25455 1 452 . 1 1 48 48 ASP HB2 H 1 2.895 0.010 . 2 . . . . 67 ASP HB2 . 25455 1 453 . 1 1 48 48 ASP HB3 H 1 3.314 0.008 . 2 . . . . 67 ASP HB3 . 25455 1 454 . 1 1 48 48 ASP CA C 13 57.365 0.006 . 1 . . . . 67 ASP CA . 25455 1 455 . 1 1 48 48 ASP CB C 13 41.141 0.015 . 1 . . . . 67 ASP CB . 25455 1 456 . 1 1 48 48 ASP N N 15 120.688 0.000 . 1 . . . . 67 ASP N . 25455 1 457 . 1 1 49 49 VAL H H 1 8.055 0.005 . 1 . . . . 68 VAL HN . 25455 1 458 . 1 1 49 49 VAL HA H 1 3.708 0.011 . 1 . . . . 68 VAL HA . 25455 1 459 . 1 1 49 49 VAL HB H 1 2.559 0.006 . 1 . . . . 68 VAL HB . 25455 1 460 . 1 1 49 49 VAL HG11 H 1 1.200 0.009 . 1 . . . . 68 VAL QG1 . 25455 1 461 . 1 1 49 49 VAL HG12 H 1 1.200 0.009 . 1 . . . . 68 VAL QG1 . 25455 1 462 . 1 1 49 49 VAL HG13 H 1 1.200 0.009 . 1 . . . . 68 VAL QG1 . 25455 1 463 . 1 1 49 49 VAL HG21 H 1 1.522 0.010 . 1 . . . . 68 VAL QG2 . 25455 1 464 . 1 1 49 49 VAL HG22 H 1 1.522 0.010 . 1 . . . . 68 VAL QG2 . 25455 1 465 . 1 1 49 49 VAL HG23 H 1 1.522 0.010 . 1 . . . . 68 VAL QG2 . 25455 1 466 . 1 1 49 49 VAL CA C 13 67.520 0.033 . 1 . . . . 68 VAL CA . 25455 1 467 . 1 1 49 49 VAL CB C 13 31.659 0.013 . 1 . . . . 68 VAL CB . 25455 1 468 . 1 1 49 49 VAL CG1 C 13 22.546 0.009 . 1 . . . . 68 VAL CG1 . 25455 1 469 . 1 1 49 49 VAL CG2 C 13 22.212 0.025 . 1 . . . . 68 VAL CG2 . 25455 1 470 . 1 1 49 49 VAL N N 15 121.453 0.000 . 1 . . . . 68 VAL N . 25455 1 471 . 1 1 50 50 ALA H H 1 7.950 0.006 . 1 . . . . 69 ALA HN . 25455 1 472 . 1 1 50 50 ALA HA H 1 4.008 0.109 . 1 . . . . 69 ALA HA . 25455 1 473 . 1 1 50 50 ALA HB1 H 1 1.428 0.007 . 1 . . . . 69 ALA QB . 25455 1 474 . 1 1 50 50 ALA HB2 H 1 1.428 0.007 . 1 . . . . 69 ALA QB . 25455 1 475 . 1 1 50 50 ALA HB3 H 1 1.428 0.007 . 1 . . . . 69 ALA QB . 25455 1 476 . 1 1 50 50 ALA CA C 13 55.463 0.007 . 1 . . . . 69 ALA CA . 25455 1 477 . 1 1 50 50 ALA CB C 13 18.276 0.011 . 1 . . . . 69 ALA CB . 25455 1 478 . 1 1 50 50 ALA N N 15 119.505 0.000 . 1 . . . . 69 ALA N . 25455 1 479 . 1 1 51 51 ALA H H 1 8.056 0.012 . 1 . . . . 70 ALA HN . 25455 1 480 . 1 1 51 51 ALA HA H 1 4.144 0.008 . 1 . . . . 70 ALA HA . 25455 1 481 . 1 1 51 51 ALA HB1 H 1 1.511 0.010 . 1 . . . . 70 ALA QB . 25455 1 482 . 1 1 51 51 ALA HB2 H 1 1.511 0.010 . 1 . . . . 70 ALA QB . 25455 1 483 . 1 1 51 51 ALA HB3 H 1 1.511 0.010 . 1 . . . . 70 ALA QB . 25455 1 484 . 1 1 51 51 ALA CA C 13 54.122 0.014 . 1 . . . . 70 ALA CA . 25455 1 485 . 1 1 51 51 ALA CB C 13 18.633 0.034 . 1 . . . . 70 ALA CB . 25455 1 486 . 1 1 51 51 ALA N N 15 116.937 0.000 . 1 . . . . 70 ALA N . 25455 1 487 . 1 1 52 52 TYR H H 1 8.221 0.012 . 1 . . . . 71 TYR HN . 25455 1 488 . 1 1 52 52 TYR HA H 1 3.704 0.008 . 1 . . . . 71 TYR HA . 25455 1 489 . 1 1 52 52 TYR HB2 H 1 2.985 0.006 . 2 . . . . 71 TYR HB2 . 25455 1 490 . 1 1 52 52 TYR HB3 H 1 3.269 0.003 . 2 . . . . 71 TYR HB3 . 25455 1 491 . 1 1 52 52 TYR HD1 H 1 6.849 0.004 . 3 . . . . 71 TYR HD1 . 25455 1 492 . 1 1 52 52 TYR HE1 H 1 6.357 0.002 . 3 . . . . 71 TYR HE1 . 25455 1 493 . 1 1 52 52 TYR CA C 13 61.980 0.019 . 1 . . . . 71 TYR CA . 25455 1 494 . 1 1 52 52 TYR CB C 13 38.942 0.037 . 1 . . . . 71 TYR CB . 25455 1 495 . 1 1 52 52 TYR N N 15 122.256 0.000 . 1 . . . . 71 TYR N . 25455 1 496 . 1 1 53 53 ILE H H 1 7.091 0.007 . 1 . . . . 72 ILE HN . 25455 1 497 . 1 1 53 53 ILE HA H 1 2.625 0.009 . 1 . . . . 72 ILE HA . 25455 1 498 . 1 1 53 53 ILE HB H 1 1.528 0.010 . 1 . . . . 72 ILE HB . 25455 1 499 . 1 1 53 53 ILE HD11 H 1 0.699 0.008 . 1 . . . . 72 ILE QD1 . 25455 1 500 . 1 1 53 53 ILE HD12 H 1 0.699 0.008 . 1 . . . . 72 ILE QD1 . 25455 1 501 . 1 1 53 53 ILE HD13 H 1 0.699 0.008 . 1 . . . . 72 ILE QD1 . 25455 1 502 . 1 1 53 53 ILE HG12 H 1 1.610 0.004 . 2 . . . . 72 ILE HG12 . 25455 1 503 . 1 1 53 53 ILE HG13 H 1 1.186 0.008 . 2 . . . . 72 ILE HG13 . 25455 1 504 . 1 1 53 53 ILE HG21 H 1 0.816 0.007 . 1 . . . . 72 ILE QG2 . 25455 1 505 . 1 1 53 53 ILE HG22 H 1 0.816 0.007 . 1 . . . . 72 ILE QG2 . 25455 1 506 . 1 1 53 53 ILE HG23 H 1 0.816 0.007 . 1 . . . . 72 ILE QG2 . 25455 1 507 . 1 1 53 53 ILE CA C 13 64.047 0.011 . 1 . . . . 72 ILE CA . 25455 1 508 . 1 1 53 53 ILE CB C 13 37.142 0.033 . 1 . . . . 72 ILE CB . 25455 1 509 . 1 1 53 53 ILE CD1 C 13 13.834 0.036 . 1 . . . . 72 ILE CD1 . 25455 1 510 . 1 1 53 53 ILE CG1 C 13 25.103 0.011 . 1 . . . . 72 ILE CG1 . 25455 1 511 . 1 1 53 53 ILE CG2 C 13 16.844 0.017 . 1 . . . . 72 ILE CG2 . 25455 1 512 . 1 1 53 53 ILE N N 15 106.033 0.000 . 1 . . . . 72 ILE N . 25455 1 513 . 1 1 54 54 ARG H H 1 6.781 0.009 . 1 . . . . 73 ARG HN . 25455 1 514 . 1 1 54 54 ARG HA H 1 3.883 0.007 . 1 . . . . 73 ARG HA . 25455 1 515 . 1 1 54 54 ARG HB2 H 1 1.839 0.018 . 2 . . . . 73 ARG HB2 . 25455 1 516 . 1 1 54 54 ARG HB3 H 1 1.810 0.031 . 2 . . . . 73 ARG HB3 . 25455 1 517 . 1 1 54 54 ARG HD2 H 1 3.110 0.083 . 2 . . . . 73 ARG HD2 . 25455 1 518 . 1 1 54 54 ARG HD3 H 1 3.253 0.087 . 2 . . . . 73 ARG HD3 . 25455 1 519 . 1 1 54 54 ARG HE H 1 6.939 0.002 . 1 . . . . 73 ARG HE . 25455 1 520 . 1 1 54 54 ARG HG2 H 1 1.826 0.003 . 2 . . . . 73 ARG HG2 . 25455 1 521 . 1 1 54 54 ARG CA C 13 55.548 0.004 . 1 . . . . 73 ARG CA . 25455 1 522 . 1 1 54 54 ARG CB C 13 30.445 0.086 . 1 . . . . 73 ARG CB . 25455 1 523 . 1 1 54 54 ARG CD C 13 43.275 0.030 . 1 . . . . 73 ARG CD . 25455 1 524 . 1 1 54 54 ARG CG C 13 26.574 0.010 . 1 . . . . 73 ARG CG . 25455 1 525 . 1 1 54 54 ARG N N 15 114.623 0.000 . 1 . . . . 73 ARG N . 25455 1 526 . 1 1 54 54 ARG NE N 15 87.057 0.000 . 1 . . . . 73 ARG NE . 25455 1 527 . 1 1 55 55 ASN H H 1 6.740 0.007 . 1 . . . . 74 ASN HN . 25455 1 528 . 1 1 55 55 ASN HA H 1 4.475 0.010 . 1 . . . . 74 ASN HA . 25455 1 529 . 1 1 55 55 ASN HB2 H 1 2.310 0.069 . 2 . . . . 74 ASN HB2 . 25455 1 530 . 1 1 55 55 ASN HB3 H 1 2.373 0.051 . 2 . . . . 74 ASN HB3 . 25455 1 531 . 1 1 55 55 ASN HD21 H 1 6.571 0.013 . 2 . . . . 74 ASN HD21 . 25455 1 532 . 1 1 55 55 ASN HD22 H 1 7.399 0.014 . 2 . . . . 74 ASN HD22 . 25455 1 533 . 1 1 55 55 ASN CA C 13 51.329 0.028 . 1 . . . . 74 ASN CA . 25455 1 534 . 1 1 55 55 ASN CB C 13 38.965 0.010 . 1 . . . . 74 ASN CB . 25455 1 535 . 1 1 55 55 ASN N N 15 112.637 0.000 . 1 . . . . 74 ASN N . 25455 1 536 . 1 1 55 55 ASN ND2 N 15 112.222 0.000 . 1 . . . . 74 ASN ND2 . 25455 1 537 . 1 1 56 56 PRO HA H 1 2.744 0.011 . 1 . . . . 75 PRO HA . 25455 1 538 . 1 1 56 56 PRO HB2 H 1 -0.266 0.008 . 2 . . . . 75 PRO HB2 . 25455 1 539 . 1 1 56 56 PRO HB3 H 1 0.034 0.009 . 2 . . . . 75 PRO HB3 . 25455 1 540 . 1 1 56 56 PRO HD2 H 1 2.498 0.008 . 2 . . . . 75 PRO HD2 . 25455 1 541 . 1 1 56 56 PRO HD3 H 1 2.654 0.010 . 2 . . . . 75 PRO HD3 . 25455 1 542 . 1 1 56 56 PRO HG2 H 1 0.334 0.009 . 2 . . . . 75 PRO HG2 . 25455 1 543 . 1 1 56 56 PRO HG3 H 1 0.482 0.010 . 2 . . . . 75 PRO HG3 . 25455 1 544 . 1 1 56 56 PRO CA C 13 62.170 0.009 . 1 . . . . 75 PRO CA . 25455 1 545 . 1 1 56 56 PRO CB C 13 32.295 0.018 . 1 . . . . 75 PRO CB . 25455 1 546 . 1 1 56 56 PRO CD C 13 47.606 0.008 . 1 . . . . 75 PRO CD . 25455 1 547 . 1 1 56 56 PRO CG C 13 24.637 0.004 . 1 . . . . 75 PRO CG . 25455 1 548 . 1 1 57 57 GLY H H 1 6.527 0.005 . 1 . . . . 76 GLY HN . 25455 1 549 . 1 1 57 57 GLY HA2 H 1 4.029 0.012 . 2 . . . . 76 GLY HA1 . 25455 1 550 . 1 1 57 57 GLY HA3 H 1 3.870 0.009 . 2 . . . . 76 GLY HA2 . 25455 1 551 . 1 1 57 57 GLY CA C 13 44.360 0.011 . 1 . . . . 76 GLY CA . 25455 1 552 . 1 1 57 57 GLY N N 15 102.711 0.000 . 1 . . . . 76 GLY N . 25455 1 553 . 1 1 58 58 PRO HA H 1 4.051 0.009 . 1 . . . . 77 PRO HA . 25455 1 554 . 1 1 58 58 PRO HB2 H 1 2.138 0.089 . 2 . . . . 77 PRO HB2 . 25455 1 555 . 1 1 58 58 PRO HB3 H 1 2.121 0.105 . 2 . . . . 77 PRO HB3 . 25455 1 556 . 1 1 58 58 PRO HD2 H 1 3.534 0.009 . 2 . . . . 77 PRO HD2 . 25455 1 557 . 1 1 58 58 PRO HD3 H 1 3.659 0.006 . 2 . . . . 77 PRO HD3 . 25455 1 558 . 1 1 58 58 PRO HG2 H 1 2.041 0.000 . 2 . . . . 77 PRO HG2 . 25455 1 559 . 1 1 58 58 PRO HG3 H 1 2.242 0.002 . 2 . . . . 77 PRO HG3 . 25455 1 560 . 1 1 58 58 PRO CA C 13 63.387 0.013 . 1 . . . . 77 PRO CA . 25455 1 561 . 1 1 58 58 PRO CB C 13 31.817 0.021 . 1 . . . . 77 PRO CB . 25455 1 562 . 1 1 58 58 PRO CD C 13 49.691 0.011 . 1 . . . . 77 PRO CD . 25455 1 563 . 1 1 58 58 PRO CG C 13 28.006 0.011 . 1 . . . . 77 PRO CG . 25455 1 564 . 1 1 59 59 GLY H H 1 7.989 0.011 . 1 . . . . 78 GLY HN . 25455 1 565 . 1 1 59 59 GLY HA2 H 1 4.278 0.014 . 2 . . . . 78 GLY HA1 . 25455 1 566 . 1 1 59 59 GLY HA3 H 1 3.531 0.006 . 2 . . . . 78 GLY HA2 . 25455 1 567 . 1 1 59 59 GLY CA C 13 44.814 0.013 . 1 . . . . 78 GLY CA . 25455 1 568 . 1 1 59 59 GLY N N 15 107.900 0.000 . 1 . . . . 78 GLY N . 25455 1 569 . 1 1 60 60 MET H H 1 6.990 0.007 . 1 . . . . 79 MET HN . 25455 1 570 . 1 1 60 60 MET HA H 1 3.812 0.008 . 1 . . . . 79 MET HA . 25455 1 571 . 1 1 60 60 MET HB2 H 1 -3.010 0.000 . 2 . . . . 79 MET HB2 . 25455 1 572 . 1 1 60 60 MET HB3 H 1 -0.514 0.009 . 2 . . . . 79 MET HB3 . 25455 1 573 . 1 1 60 60 MET HE1 H 1 -2.859 0.003 . 1 . . . . 79 MET QE . 25455 1 574 . 1 1 60 60 MET HE2 H 1 -2.859 0.003 . 1 . . . . 79 MET QE . 25455 1 575 . 1 1 60 60 MET HE3 H 1 -2.859 0.003 . 1 . . . . 79 MET QE . 25455 1 576 . 1 1 60 60 MET HG2 H 1 -3.319 0.005 . 2 . . . . 79 MET HG2 . 25455 1 577 . 1 1 60 60 MET HG3 H 1 -1.248 0.015 . 2 . . . . 79 MET HG3 . 25455 1 578 . 1 1 60 60 MET CA C 13 50.992 0.025 . 1 . . . . 79 MET CA . 25455 1 579 . 1 1 60 60 MET CB C 13 29.729 0.073 . 1 . . . . 79 MET CB . 25455 1 580 . 1 1 60 60 MET CE C 13 15.177 0.000 . 1 . . . . 79 MET CE . 25455 1 581 . 1 1 60 60 MET CG C 13 27.017 0.004 . 1 . . . . 79 MET CG . 25455 1 582 . 1 1 60 60 MET N N 15 121.858 0.000 . 1 . . . . 79 MET N . 25455 1 583 . 1 1 61 61 PRO HA H 1 3.684 0.008 . 1 . . . . 80 PRO HA . 25455 1 584 . 1 1 61 61 PRO HB2 H 1 0.942 0.004 . 2 . . . . 80 PRO HB2 . 25455 1 585 . 1 1 61 61 PRO HB3 H 1 1.697 0.015 . 2 . . . . 80 PRO HB3 . 25455 1 586 . 1 1 61 61 PRO HD2 H 1 2.730 0.006 . 2 . . . . 80 PRO HD2 . 25455 1 587 . 1 1 61 61 PRO HD3 H 1 3.556 0.007 . 2 . . . . 80 PRO HD3 . 25455 1 588 . 1 1 61 61 PRO HG2 H 1 1.710 0.018 . 2 . . . . 80 PRO HG2 . 25455 1 589 . 1 1 61 61 PRO HG3 H 1 1.870 0.010 . 2 . . . . 80 PRO HG3 . 25455 1 590 . 1 1 61 61 PRO CA C 13 61.497 0.003 . 1 . . . . 80 PRO CA . 25455 1 591 . 1 1 61 61 PRO CB C 13 30.999 0.013 . 1 . . . . 80 PRO CB . 25455 1 592 . 1 1 61 61 PRO CD C 13 51.626 0.014 . 1 . . . . 80 PRO CD . 25455 1 593 . 1 1 61 61 PRO CG C 13 27.050 0.008 . 1 . . . . 80 PRO CG . 25455 1 594 . 1 1 62 62 ALA H H 1 7.006 0.012 . 1 . . . . 81 ALA HN . 25455 1 595 . 1 1 62 62 ALA HA H 1 3.417 0.010 . 1 . . . . 81 ALA HA . 25455 1 596 . 1 1 62 62 ALA HB1 H 1 0.856 0.008 . 1 . . . . 81 ALA QB . 25455 1 597 . 1 1 62 62 ALA HB2 H 1 0.856 0.008 . 1 . . . . 81 ALA QB . 25455 1 598 . 1 1 62 62 ALA HB3 H 1 0.856 0.008 . 1 . . . . 81 ALA QB . 25455 1 599 . 1 1 62 62 ALA CA C 13 50.621 0.006 . 1 . . . . 81 ALA CA . 25455 1 600 . 1 1 62 62 ALA CB C 13 18.917 0.018 . 1 . . . . 81 ALA CB . 25455 1 601 . 1 1 62 62 ALA N N 15 117.904 0.000 . 1 . . . . 81 ALA N . 25455 1 602 . 1 1 63 63 PHE H H 1 8.074 0.010 . 1 . . . . 82 PHE HN . 25455 1 603 . 1 1 63 63 PHE HA H 1 4.361 0.011 . 1 . . . . 82 PHE HA . 25455 1 604 . 1 1 63 63 PHE HB2 H 1 2.234 0.008 . 2 . . . . 82 PHE HB2 . 25455 1 605 . 1 1 63 63 PHE HB3 H 1 2.430 0.008 . 2 . . . . 82 PHE HB3 . 25455 1 606 . 1 1 63 63 PHE HD1 H 1 6.767 0.002 . 3 . . . . 82 PHE HD1 . 25455 1 607 . 1 1 63 63 PHE HE1 H 1 7.062 0.003 . 3 . . . . 82 PHE HE1 . 25455 1 608 . 1 1 63 63 PHE HZ H 1 8.221 0.001 . 1 . . . . 82 PHE HZ . 25455 1 609 . 1 1 63 63 PHE CA C 13 56.820 0.003 . 1 . . . . 82 PHE CA . 25455 1 610 . 1 1 63 63 PHE CB C 13 39.721 0.038 . 1 . . . . 82 PHE CB . 25455 1 611 . 1 1 63 63 PHE N N 15 121.719 0.000 . 1 . . . . 82 PHE N . 25455 1 612 . 1 1 64 64 GLY H H 1 8.314 0.009 . 1 . . . . 83 GLY HN . 25455 1 613 . 1 1 64 64 GLY HA2 H 1 4.200 0.005 . 2 . . . . 83 GLY HA1 . 25455 1 614 . 1 1 64 64 GLY HA3 H 1 3.871 0.003 . 2 . . . . 83 GLY HA2 . 25455 1 615 . 1 1 64 64 GLY CA C 13 44.608 0.004 . 1 . . . . 83 GLY CA . 25455 1 616 . 1 1 64 64 GLY N N 15 111.421 0.000 . 1 . . . . 83 GLY N . 25455 1 617 . 1 1 65 65 GLU H H 1 8.950 0.006 . 1 . . . . 84 GLU HN . 25455 1 618 . 1 1 65 65 GLU HA H 1 3.941 0.007 . 1 . . . . 84 GLU HA . 25455 1 619 . 1 1 65 65 GLU HB2 H 1 1.940 0.010 . 2 . . . . 84 GLU HB2 . 25455 1 620 . 1 1 65 65 GLU HB3 H 1 1.982 0.011 . 2 . . . . 84 GLU HB3 . 25455 1 621 . 1 1 65 65 GLU HG2 H 1 2.202 0.006 . 2 . . . . 84 GLU HG2 . 25455 1 622 . 1 1 65 65 GLU HG3 H 1 2.311 0.012 . 2 . . . . 84 GLU HG3 . 25455 1 623 . 1 1 65 65 GLU CA C 13 59.309 0.022 . 1 . . . . 84 GLU CA . 25455 1 624 . 1 1 65 65 GLU CB C 13 29.541 0.003 . 1 . . . . 84 GLU CB . 25455 1 625 . 1 1 65 65 GLU CG C 13 37.307 0.010 . 1 . . . . 84 GLU CG . 25455 1 626 . 1 1 65 65 GLU N N 15 120.366 0.000 . 1 . . . . 84 GLU N . 25455 1 627 . 1 1 66 66 ALA H H 1 8.209 0.013 . 1 . . . . 85 ALA HN . 25455 1 628 . 1 1 66 66 ALA HA H 1 4.189 0.010 . 1 . . . . 85 ALA HA . 25455 1 629 . 1 1 66 66 ALA HB1 H 1 1.390 0.007 . 1 . . . . 85 ALA QB . 25455 1 630 . 1 1 66 66 ALA HB2 H 1 1.390 0.007 . 1 . . . . 85 ALA QB . 25455 1 631 . 1 1 66 66 ALA HB3 H 1 1.390 0.007 . 1 . . . . 85 ALA QB . 25455 1 632 . 1 1 66 66 ALA CA C 13 53.887 0.006 . 1 . . . . 85 ALA CA . 25455 1 633 . 1 1 66 66 ALA CB C 13 18.226 0.006 . 1 . . . . 85 ALA CB . 25455 1 634 . 1 1 66 66 ALA N N 15 118.653 0.000 . 1 . . . . 85 ALA N . 25455 1 635 . 1 1 67 67 MET H H 1 7.299 0.009 . 1 . . . . 86 MET HN . 25455 1 636 . 1 1 67 67 MET HA H 1 4.426 0.011 . 1 . . . . 86 MET HA . 25455 1 637 . 1 1 67 67 MET HB2 H 1 2.111 0.008 . 2 . . . . 86 MET HB2 . 25455 1 638 . 1 1 67 67 MET HB3 H 1 2.155 0.007 . 2 . . . . 86 MET HB3 . 25455 1 639 . 1 1 67 67 MET HE1 H 1 2.260 0.007 . 1 . . . . 86 MET QE . 25455 1 640 . 1 1 67 67 MET HE2 H 1 2.260 0.007 . 1 . . . . 86 MET QE . 25455 1 641 . 1 1 67 67 MET HE3 H 1 2.260 0.007 . 1 . . . . 86 MET QE . 25455 1 642 . 1 1 67 67 MET HG2 H 1 2.586 0.008 . 2 . . . . 86 MET HG2 . 25455 1 643 . 1 1 67 67 MET HG3 H 1 2.696 0.009 . 2 . . . . 86 MET HG3 . 25455 1 644 . 1 1 67 67 MET CA C 13 57.306 0.017 . 1 . . . . 86 MET CA . 25455 1 645 . 1 1 67 67 MET CB C 13 34.469 0.032 . 1 . . . . 86 MET CB . 25455 1 646 . 1 1 67 67 MET CE C 13 17.728 0.071 . 1 . . . . 86 MET CE . 25455 1 647 . 1 1 67 67 MET CG C 13 32.000 0.011 . 1 . . . . 86 MET CG . 25455 1 648 . 1 1 67 67 MET N N 15 116.033 0.000 . 1 . . . . 86 MET N . 25455 1 649 . 1 1 68 68 ILE H H 1 7.886 0.011 . 1 . . . . 87 ILE HN . 25455 1 650 . 1 1 68 68 ILE HA H 1 4.569 0.000 . 1 . . . . 87 ILE HA . 25455 1 651 . 1 1 68 68 ILE HB H 1 1.467 0.010 . 1 . . . . 87 ILE HB . 25455 1 652 . 1 1 68 68 ILE HD11 H 1 0.143 0.011 . 1 . . . . 87 ILE QD1 . 25455 1 653 . 1 1 68 68 ILE HD12 H 1 0.143 0.011 . 1 . . . . 87 ILE QD1 . 25455 1 654 . 1 1 68 68 ILE HD13 H 1 0.143 0.011 . 1 . . . . 87 ILE QD1 . 25455 1 655 . 1 1 68 68 ILE HG12 H 1 1.190 0.002 . 2 . . . . 87 ILE HG12 . 25455 1 656 . 1 1 68 68 ILE HG13 H 1 0.757 0.007 . 2 . . . . 87 ILE HG13 . 25455 1 657 . 1 1 68 68 ILE HG21 H 1 0.721 0.011 . 1 . . . . 87 ILE QG2 . 25455 1 658 . 1 1 68 68 ILE HG22 H 1 0.721 0.011 . 1 . . . . 87 ILE QG2 . 25455 1 659 . 1 1 68 68 ILE HG23 H 1 0.721 0.011 . 1 . . . . 87 ILE QG2 . 25455 1 660 . 1 1 68 68 ILE CA C 13 58.058 0.012 . 1 . . . . 87 ILE CA . 25455 1 661 . 1 1 68 68 ILE CB C 13 39.873 0.037 . 1 . . . . 87 ILE CB . 25455 1 662 . 1 1 68 68 ILE CD1 C 13 13.150 0.003 . 1 . . . . 87 ILE CD1 . 25455 1 663 . 1 1 68 68 ILE CG1 C 13 26.919 0.009 . 1 . . . . 87 ILE CG1 . 25455 1 664 . 1 1 68 68 ILE CG2 C 13 17.751 0.001 . 1 . . . . 87 ILE CG2 . 25455 1 665 . 1 1 68 68 ILE N N 15 115.181 0.000 . 1 . . . . 87 ILE N . 25455 1 666 . 1 1 69 69 PRO HA H 1 5.054 0.008 . 1 . . . . 88 PRO HA . 25455 1 667 . 1 1 69 69 PRO HB2 H 1 2.031 0.019 . 2 . . . . 88 PRO HB2 . 25455 1 668 . 1 1 69 69 PRO HB3 H 1 2.669 0.009 . 2 . . . . 88 PRO HB3 . 25455 1 669 . 1 1 69 69 PRO HD2 H 1 3.586 0.006 . 2 . . . . 88 PRO HD2 . 25455 1 670 . 1 1 69 69 PRO HD3 H 1 4.065 0.016 . 2 . . . . 88 PRO HD3 . 25455 1 671 . 1 1 69 69 PRO HG2 H 1 2.157 0.006 . 2 . . . . 88 PRO HG2 . 25455 1 672 . 1 1 69 69 PRO HG3 H 1 2.031 0.002 . 2 . . . . 88 PRO HG3 . 25455 1 673 . 1 1 69 69 PRO CA C 13 62.599 0.011 . 1 . . . . 88 PRO CA . 25455 1 674 . 1 1 69 69 PRO CB C 13 31.122 0.007 . 1 . . . . 88 PRO CB . 25455 1 675 . 1 1 69 69 PRO CD C 13 51.381 0.026 . 1 . . . . 88 PRO CD . 25455 1 676 . 1 1 69 69 PRO CG C 13 27.696 0.007 . 1 . . . . 88 PRO CG . 25455 1 677 . 1 1 70 70 PRO HA H 1 4.048 0.008 . 1 . . . . 89 PRO HA . 25455 1 678 . 1 1 70 70 PRO HB2 H 1 2.504 0.007 . 2 . . . . 89 PRO HB2 . 25455 1 679 . 1 1 70 70 PRO HB3 H 1 2.044 0.000 . 2 . . . . 89 PRO HB3 . 25455 1 680 . 1 1 70 70 PRO HD2 H 1 3.721 0.009 . 2 . . . . 89 PRO HD2 . 25455 1 681 . 1 1 70 70 PRO HD3 H 1 3.937 0.007 . 2 . . . . 89 PRO HD3 . 25455 1 682 . 1 1 70 70 PRO HG2 H 1 2.148 0.133 . 2 . . . . 89 PRO HG2 . 25455 1 683 . 1 1 70 70 PRO HG3 H 1 2.152 0.146 . 2 . . . . 89 PRO HG3 . 25455 1 684 . 1 1 70 70 PRO CA C 13 67.211 0.010 . 1 . . . . 89 PRO CA . 25455 1 685 . 1 1 70 70 PRO CB C 13 32.168 0.040 . 1 . . . . 89 PRO CB . 25455 1 686 . 1 1 70 70 PRO CD C 13 50.625 0.006 . 1 . . . . 89 PRO CD . 25455 1 687 . 1 1 70 70 PRO CG C 13 27.674 0.044 . 1 . . . . 89 PRO CG . 25455 1 688 . 1 1 71 71 ALA H H 1 9.016 0.016 . 1 . . . . 90 ALA HN . 25455 1 689 . 1 1 71 71 ALA HA H 1 4.160 0.009 . 1 . . . . 90 ALA HA . 25455 1 690 . 1 1 71 71 ALA HB1 H 1 1.478 0.006 . 1 . . . . 90 ALA QB . 25455 1 691 . 1 1 71 71 ALA HB2 H 1 1.478 0.006 . 1 . . . . 90 ALA QB . 25455 1 692 . 1 1 71 71 ALA HB3 H 1 1.478 0.006 . 1 . . . . 90 ALA QB . 25455 1 693 . 1 1 71 71 ALA CA C 13 55.567 0.008 . 1 . . . . 90 ALA CA . 25455 1 694 . 1 1 71 71 ALA CB C 13 18.473 0.026 . 1 . . . . 90 ALA CB . 25455 1 695 . 1 1 71 71 ALA N N 15 118.158 0.000 . 1 . . . . 90 ALA N . 25455 1 696 . 1 1 72 72 ASP H H 1 7.208 0.008 . 1 . . . . 91 ASP HN . 25455 1 697 . 1 1 72 72 ASP HA H 1 4.504 0.013 . 1 . . . . 91 ASP HA . 25455 1 698 . 1 1 72 72 ASP HB2 H 1 2.630 0.008 . 2 . . . . 91 ASP HB2 . 25455 1 699 . 1 1 72 72 ASP HB3 H 1 2.750 0.006 . 2 . . . . 91 ASP HB3 . 25455 1 700 . 1 1 72 72 ASP CA C 13 56.637 0.039 . 1 . . . . 91 ASP CA . 25455 1 701 . 1 1 72 72 ASP CB C 13 41.038 0.044 . 1 . . . . 91 ASP CB . 25455 1 702 . 1 1 72 72 ASP N N 15 118.847 0.000 . 1 . . . . 91 ASP N . 25455 1 703 . 1 1 73 73 ALA H H 1 8.297 0.011 . 1 . . . . 92 ALA HN . 25455 1 704 . 1 1 73 73 ALA HA H 1 3.881 0.010 . 1 . . . . 92 ALA HA . 25455 1 705 . 1 1 73 73 ALA HB1 H 1 1.460 0.009 . 1 . . . . 92 ALA QB . 25455 1 706 . 1 1 73 73 ALA HB2 H 1 1.460 0.009 . 1 . . . . 92 ALA QB . 25455 1 707 . 1 1 73 73 ALA HB3 H 1 1.460 0.009 . 1 . . . . 92 ALA QB . 25455 1 708 . 1 1 73 73 ALA CA C 13 55.656 0.026 . 1 . . . . 92 ALA CA . 25455 1 709 . 1 1 73 73 ALA CB C 13 17.959 0.021 . 1 . . . . 92 ALA CB . 25455 1 710 . 1 1 73 73 ALA N N 15 124.428 0.000 . 1 . . . . 92 ALA N . 25455 1 711 . 1 1 74 74 LEU H H 1 7.668 0.010 . 1 . . . . 93 LEU HN . 25455 1 712 . 1 1 74 74 LEU HA H 1 4.053 0.010 . 1 . . . . 93 LEU HA . 25455 1 713 . 1 1 74 74 LEU HB2 H 1 1.670 0.010 . 2 . . . . 93 LEU HB2 . 25455 1 714 . 1 1 74 74 LEU HB3 H 1 1.879 0.009 . 2 . . . . 93 LEU HB3 . 25455 1 715 . 1 1 74 74 LEU HD11 H 1 0.960 0.006 . 1 . . . . 93 LEU QD1 . 25455 1 716 . 1 1 74 74 LEU HD12 H 1 0.960 0.006 . 1 . . . . 93 LEU QD1 . 25455 1 717 . 1 1 74 74 LEU HD13 H 1 0.960 0.006 . 1 . . . . 93 LEU QD1 . 25455 1 718 . 1 1 74 74 LEU HD21 H 1 0.893 0.003 . 1 . . . . 93 LEU QD2 . 25455 1 719 . 1 1 74 74 LEU HD22 H 1 0.893 0.003 . 1 . . . . 93 LEU QD2 . 25455 1 720 . 1 1 74 74 LEU HD23 H 1 0.893 0.003 . 1 . . . . 93 LEU QD2 . 25455 1 721 . 1 1 74 74 LEU HG H 1 1.786 0.010 . 1 . . . . 93 LEU HG . 25455 1 722 . 1 1 74 74 LEU CA C 13 58.227 0.039 . 1 . . . . 93 LEU CA . 25455 1 723 . 1 1 74 74 LEU CB C 13 41.444 0.039 . 1 . . . . 93 LEU CB . 25455 1 724 . 1 1 74 74 LEU CD1 C 13 25.271 0.028 . 1 . . . . 93 LEU CD1 . 25455 1 725 . 1 1 74 74 LEU CD2 C 13 23.277 0.022 . 1 . . . . 93 LEU CD2 . 25455 1 726 . 1 1 74 74 LEU CG C 13 26.989 0.059 . 1 . . . . 93 LEU CG . 25455 1 727 . 1 1 74 74 LEU N N 15 117.196 0.000 . 1 . . . . 93 LEU N . 25455 1 728 . 1 1 75 75 LYS H H 1 7.427 0.008 . 1 . . . . 94 LYS HN . 25455 1 729 . 1 1 75 75 LYS HA H 1 4.234 0.012 . 1 . . . . 94 LYS HA . 25455 1 730 . 1 1 75 75 LYS HB2 H 1 1.751 0.008 . 2 . . . . 94 LYS HB2 . 25455 1 731 . 1 1 75 75 LYS HB3 H 1 2.184 0.008 . 2 . . . . 94 LYS HB3 . 25455 1 732 . 1 1 75 75 LYS HD2 H 1 1.748 0.022 . 2 . . . . 94 LYS HD2 . 25455 1 733 . 1 1 75 75 LYS HD3 H 1 1.890 0.005 . 2 . . . . 94 LYS HD3 . 25455 1 734 . 1 1 75 75 LYS HE2 H 1 3.034 0.008 . 2 . . . . 94 LYS HE2 . 25455 1 735 . 1 1 75 75 LYS HE3 H 1 3.081 0.002 . 2 . . . . 94 LYS HE3 . 25455 1 736 . 1 1 75 75 LYS HG2 H 1 1.627 0.010 . 2 . . . . 94 LYS HG2 . 25455 1 737 . 1 1 75 75 LYS HG3 H 1 1.906 0.001 . 2 . . . . 94 LYS HG3 . 25455 1 738 . 1 1 75 75 LYS CA C 13 60.186 0.016 . 1 . . . . 94 LYS CA . 25455 1 739 . 1 1 75 75 LYS CB C 13 32.999 0.044 . 1 . . . . 94 LYS CB . 25455 1 740 . 1 1 75 75 LYS CD C 13 30.243 0.030 . 1 . . . . 94 LYS CD . 25455 1 741 . 1 1 75 75 LYS CE C 13 42.736 0.010 . 1 . . . . 94 LYS CE . 25455 1 742 . 1 1 75 75 LYS CG C 13 25.721 0.017 . 1 . . . . 94 LYS CG . 25455 1 743 . 1 1 75 75 LYS N N 15 118.853 0.000 . 1 . . . . 94 LYS N . 25455 1 744 . 1 1 76 76 ILE H H 1 8.344 0.013 . 1 . . . . 95 ILE HN . 25455 1 745 . 1 1 76 76 ILE HA H 1 3.919 0.008 . 1 . . . . 95 ILE HA . 25455 1 746 . 1 1 76 76 ILE HB H 1 2.264 0.009 . 1 . . . . 95 ILE HB . 25455 1 747 . 1 1 76 76 ILE HD11 H 1 1.116 0.012 . 1 . . . . 95 ILE QD1 . 25455 1 748 . 1 1 76 76 ILE HD12 H 1 1.116 0.012 . 1 . . . . 95 ILE QD1 . 25455 1 749 . 1 1 76 76 ILE HD13 H 1 1.116 0.012 . 1 . . . . 95 ILE QD1 . 25455 1 750 . 1 1 76 76 ILE HG12 H 1 1.640 0.467 . 2 . . . . 95 ILE HG12 . 25455 1 751 . 1 1 76 76 ILE HG13 H 1 0.895 0.918 . 2 . . . . 95 ILE HG13 . 25455 1 752 . 1 1 76 76 ILE HG21 H 1 1.566 0.017 . 1 . . . . 95 ILE QG2 . 25455 1 753 . 1 1 76 76 ILE HG22 H 1 1.566 0.017 . 1 . . . . 95 ILE QG2 . 25455 1 754 . 1 1 76 76 ILE HG23 H 1 1.566 0.017 . 1 . . . . 95 ILE QG2 . 25455 1 755 . 1 1 76 76 ILE CA C 13 66.505 0.005 . 1 . . . . 95 ILE CA . 25455 1 756 . 1 1 76 76 ILE CB C 13 38.516 0.030 . 1 . . . . 95 ILE CB . 25455 1 757 . 1 1 76 76 ILE CD1 C 13 15.173 0.020 . 1 . . . . 95 ILE CD1 . 25455 1 758 . 1 1 76 76 ILE CG1 C 13 29.200 0.019 . 1 . . . . 95 ILE CG1 . 25455 1 759 . 1 1 76 76 ILE CG2 C 13 19.711 0.003 . 1 . . . . 95 ILE CG2 . 25455 1 760 . 1 1 76 76 ILE N N 15 120.490 0.000 . 1 . . . . 95 ILE N . 25455 1 761 . 1 1 77 77 GLY H H 1 8.810 0.014 . 1 . . . . 96 GLY HN . 25455 1 762 . 1 1 77 77 GLY HA2 H 1 4.049 0.010 . 2 . . . . 96 GLY HA1 . 25455 1 763 . 1 1 77 77 GLY HA3 H 1 3.939 0.007 . 2 . . . . 96 GLY HA2 . 25455 1 764 . 1 1 77 77 GLY CA C 13 48.655 0.025 . 1 . . . . 96 GLY CA . 25455 1 765 . 1 1 77 77 GLY N N 15 108.029 0.000 . 1 . . . . 96 GLY N . 25455 1 766 . 1 1 78 78 GLU H H 1 8.898 0.009 . 1 . . . . 97 GLU HN . 25455 1 767 . 1 1 78 78 GLU HA H 1 4.041 0.007 . 1 . . . . 97 GLU HA . 25455 1 768 . 1 1 78 78 GLU HB2 H 1 2.158 0.007 . 2 . . . . 97 GLU HB2 . 25455 1 769 . 1 1 78 78 GLU HB3 H 1 2.360 0.012 . 2 . . . . 97 GLU HB3 . 25455 1 770 . 1 1 78 78 GLU HG2 H 1 2.501 0.101 . 2 . . . . 97 GLU HG2 . 25455 1 771 . 1 1 78 78 GLU HG3 H 1 2.524 0.108 . 2 . . . . 97 GLU HG3 . 25455 1 772 . 1 1 78 78 GLU CA C 13 59.657 0.020 . 1 . . . . 97 GLU CA . 25455 1 773 . 1 1 78 78 GLU CB C 13 29.631 0.052 . 1 . . . . 97 GLU CB . 25455 1 774 . 1 1 78 78 GLU CG C 13 36.639 0.013 . 1 . . . . 97 GLU CG . 25455 1 775 . 1 1 78 78 GLU N N 15 121.624 0.000 . 1 . . . . 97 GLU N . 25455 1 776 . 1 1 79 79 TYR H H 1 8.147 0.010 . 1 . . . . 98 TYR HN . 25455 1 777 . 1 1 79 79 TYR HA H 1 4.085 0.011 . 1 . . . . 98 TYR HA . 25455 1 778 . 1 1 79 79 TYR HB2 H 1 3.090 0.008 . 2 . . . . 98 TYR HB2 . 25455 1 779 . 1 1 79 79 TYR HB3 H 1 3.192 0.009 . 2 . . . . 98 TYR HB3 . 25455 1 780 . 1 1 79 79 TYR HD1 H 1 6.672 0.002 . 3 . . . . 98 TYR HD1 . 25455 1 781 . 1 1 79 79 TYR HE1 H 1 6.161 0.003 . 3 . . . . 98 TYR HE1 . 25455 1 782 . 1 1 79 79 TYR CA C 13 62.458 0.008 . 1 . . . . 98 TYR CA . 25455 1 783 . 1 1 79 79 TYR CB C 13 38.446 0.009 . 1 . . . . 98 TYR CB . 25455 1 784 . 1 1 79 79 TYR N N 15 120.925 0.000 . 1 . . . . 98 TYR N . 25455 1 785 . 1 1 80 80 VAL H H 1 8.937 0.018 . 1 . . . . 99 VAL HN . 25455 1 786 . 1 1 80 80 VAL HA H 1 3.461 0.008 . 1 . . . . 99 VAL HA . 25455 1 787 . 1 1 80 80 VAL HB H 1 2.636 0.008 . 1 . . . . 99 VAL HB . 25455 1 788 . 1 1 80 80 VAL HG11 H 1 1.268 0.009 . 1 . . . . 99 VAL QG1 . 25455 1 789 . 1 1 80 80 VAL HG12 H 1 1.268 0.009 . 1 . . . . 99 VAL QG1 . 25455 1 790 . 1 1 80 80 VAL HG13 H 1 1.268 0.009 . 1 . . . . 99 VAL QG1 . 25455 1 791 . 1 1 80 80 VAL HG21 H 1 1.662 0.009 . 1 . . . . 99 VAL QG2 . 25455 1 792 . 1 1 80 80 VAL HG22 H 1 1.662 0.009 . 1 . . . . 99 VAL QG2 . 25455 1 793 . 1 1 80 80 VAL HG23 H 1 1.662 0.009 . 1 . . . . 99 VAL QG2 . 25455 1 794 . 1 1 80 80 VAL CA C 13 66.374 0.031 . 1 . . . . 99 VAL CA . 25455 1 795 . 1 1 80 80 VAL CB C 13 32.497 0.021 . 1 . . . . 99 VAL CB . 25455 1 796 . 1 1 80 80 VAL CG1 C 13 21.796 0.018 . 1 . . . . 99 VAL CG1 . 25455 1 797 . 1 1 80 80 VAL CG2 C 13 24.790 0.025 . 1 . . . . 99 VAL CG2 . 25455 1 798 . 1 1 80 80 VAL N N 15 121.901 0.000 . 1 . . . . 99 VAL N . 25455 1 799 . 1 1 81 81 VAL H H 1 7.978 0.006 . 1 . . . . 100 VAL HN . 25455 1 800 . 1 1 81 81 VAL HA H 1 3.662 0.009 . 1 . . . . 100 VAL HA . 25455 1 801 . 1 1 81 81 VAL HB H 1 2.084 0.009 . 1 . . . . 100 VAL HB . 25455 1 802 . 1 1 81 81 VAL HG11 H 1 0.965 0.002 . 1 . . . . 100 VAL QG1 . 25455 1 803 . 1 1 81 81 VAL HG12 H 1 0.965 0.002 . 1 . . . . 100 VAL QG1 . 25455 1 804 . 1 1 81 81 VAL HG13 H 1 0.965 0.002 . 1 . . . . 100 VAL QG1 . 25455 1 805 . 1 1 81 81 VAL HG21 H 1 1.011 0.020 . 1 . . . . 100 VAL QG2 . 25455 1 806 . 1 1 81 81 VAL HG22 H 1 1.011 0.020 . 1 . . . . 100 VAL QG2 . 25455 1 807 . 1 1 81 81 VAL HG23 H 1 1.011 0.020 . 1 . . . . 100 VAL QG2 . 25455 1 808 . 1 1 81 81 VAL CA C 13 65.597 0.017 . 1 . . . . 100 VAL CA . 25455 1 809 . 1 1 81 81 VAL CB C 13 31.543 0.016 . 1 . . . . 100 VAL CB . 25455 1 810 . 1 1 81 81 VAL CG1 C 13 21.014 0.009 . 1 . . . . 100 VAL CG1 . 25455 1 811 . 1 1 81 81 VAL CG2 C 13 22.321 0.031 . 1 . . . . 100 VAL CG2 . 25455 1 812 . 1 1 81 81 VAL N N 15 116.819 0.000 . 1 . . . . 100 VAL N . 25455 1 813 . 1 1 82 82 ALA H H 1 7.734 0.008 . 1 . . . . 101 ALA HN . 25455 1 814 . 1 1 82 82 ALA HA H 1 4.112 0.008 . 1 . . . . 101 ALA HA . 25455 1 815 . 1 1 82 82 ALA HB1 H 1 1.314 0.010 . 1 . . . . 101 ALA QB . 25455 1 816 . 1 1 82 82 ALA HB2 H 1 1.314 0.010 . 1 . . . . 101 ALA QB . 25455 1 817 . 1 1 82 82 ALA HB3 H 1 1.314 0.010 . 1 . . . . 101 ALA QB . 25455 1 818 . 1 1 82 82 ALA CA C 13 54.194 0.016 . 1 . . . . 101 ALA CA . 25455 1 819 . 1 1 82 82 ALA CB C 13 19.626 0.038 . 1 . . . . 101 ALA CB . 25455 1 820 . 1 1 82 82 ALA N N 15 116.890 0.000 . 1 . . . . 101 ALA N . 25455 1 821 . 1 1 83 83 SER H H 1 7.234 0.018 . 1 . . . . 102 SER HN . 25455 1 822 . 1 1 83 83 SER HA H 1 3.775 0.008 . 1 . . . . 102 SER HA . 25455 1 823 . 1 1 83 83 SER HB2 H 1 1.642 0.007 . 2 . . . . 102 SER HB2 . 25455 1 824 . 1 1 83 83 SER HB3 H 1 2.288 0.006 . 2 . . . . 102 SER HB3 . 25455 1 825 . 1 1 83 83 SER CA C 13 60.889 0.028 . 1 . . . . 102 SER CA . 25455 1 826 . 1 1 83 83 SER CB C 13 62.676 0.021 . 1 . . . . 102 SER CB . 25455 1 827 . 1 1 83 83 SER N N 15 109.523 0.000 . 1 . . . . 102 SER N . 25455 1 828 . 1 1 84 84 PHE H H 1 6.861 0.002 . 1 . . . . 103 PHE HN . 25455 1 829 . 1 1 84 84 PHE HA H 1 5.364 0.006 . 1 . . . . 103 PHE HA . 25455 1 830 . 1 1 84 84 PHE HB2 H 1 2.779 0.013 . 2 . . . . 103 PHE HB2 . 25455 1 831 . 1 1 84 84 PHE HB3 H 1 2.848 0.014 . 2 . . . . 103 PHE HB3 . 25455 1 832 . 1 1 84 84 PHE HD1 H 1 7.057 0.002 . 3 . . . . 103 PHE HD1 . 25455 1 833 . 1 1 84 84 PHE HE1 H 1 6.498 0.011 . 3 . . . . 103 PHE HE1 . 25455 1 834 . 1 1 84 84 PHE HZ H 1 6.526 0.001 . 1 . . . . 103 PHE HZ . 25455 1 835 . 1 1 84 84 PHE CA C 13 53.685 0.016 . 1 . . . . 103 PHE CA . 25455 1 836 . 1 1 84 84 PHE CB C 13 38.518 0.003 . 1 . . . . 103 PHE CB . 25455 1 837 . 1 1 84 84 PHE N N 15 111.872 0.000 . 1 . . . . 103 PHE N . 25455 1 838 . 1 1 85 85 PRO HA H 1 4.583 0.084 . 1 . . . . 104 PRO HA . 25455 1 839 . 1 1 85 85 PRO HB2 H 1 2.111 0.006 . 2 . . . . 104 PRO HB2 . 25455 1 840 . 1 1 85 85 PRO HB3 H 1 2.165 0.008 . 2 . . . . 104 PRO HB3 . 25455 1 841 . 1 1 85 85 PRO HD2 H 1 3.448 0.023 . 2 . . . . 104 PRO HD2 . 25455 1 842 . 1 1 85 85 PRO HD3 H 1 3.760 0.021 . 2 . . . . 104 PRO HD3 . 25455 1 843 . 1 1 85 85 PRO HG2 H 1 1.879 0.001 . 2 . . . . 104 PRO HG2 . 25455 1 844 . 1 1 85 85 PRO HG3 H 1 1.905 0.007 . 2 . . . . 104 PRO HG3 . 25455 1 845 . 1 1 85 85 PRO CA C 13 64.955 0.022 . 1 . . . . 104 PRO CA . 25455 1 846 . 1 1 85 85 PRO CB C 13 32.522 0.030 . 1 . . . . 104 PRO CB . 25455 1 847 . 1 1 85 85 PRO CD C 13 50.986 0.017 . 1 . . . . 104 PRO CD . 25455 1 848 . 1 1 85 85 PRO CG C 13 26.710 0.014 . 1 . . . . 104 PRO CG . 25455 1 849 . 2 2 1 1 HEM HAD H 1 4.177 0.001 . 2 . . . . 138 HEMC HAD . 25455 1 850 . 2 2 1 1 HEM HADA H 1 4.454 0.000 . 2 . . . . 138 HEMC HADA . 25455 1 851 . 2 2 1 1 HEM HAA H 1 2.615 0.002 . 2 . . . . 138 HEMC HAA . 25455 1 852 . 2 2 1 1 HEM HAAA H 1 4.147 0.000 . 2 . . . . 138 HEMC HAAA . 25455 1 853 . 2 2 1 1 HEM HHC H 1 10.075 0.004 . 1 . . . . 138 HEMC HHC . 25455 1 854 . 2 2 1 1 HEM HBD H 1 2.873 0.000 . 2 . . . . 138 HEMC HBD . 25455 1 855 . 2 2 1 1 HEM HBDA H 1 3.287 0.000 . 2 . . . . 138 HEMC HBDA . 25455 1 856 . 2 2 1 1 HEM HBA H 1 1.959 0.000 . 2 . . . . 138 HEMC HBA . 25455 1 857 . 2 2 1 1 HEM HBAA H 1 3.056 0.003 . 2 . . . . 138 HEMC HBAA . 25455 1 858 . 2 2 1 1 HEM HHD H 1 9.382 0.001 . 1 . . . . 138 HEMC HHD . 25455 1 859 . 2 2 1 1 HEM HHB H 1 9.320 0.000 . 1 . . . . 138 HEMC HHB . 25455 1 860 . 2 2 1 1 HEM HHA H 1 9.575 0.003 . 1 . . . . 138 HEMC HHA . 25455 1 861 . 2 2 1 1 HEM HAB H 1 5.476 0.002 . 1 . . . . 138 HEMC HAB . 25455 1 862 . 2 2 1 1 HEM HAC H 1 6.157 0.001 . 1 . . . . 138 HEMC HAC . 25455 1 863 . 2 2 1 1 HEM HMB H 1 3.630 0.001 . 1 . . . . 138 HEMC QMB . 25455 1 864 . 2 2 1 1 HEM HMBA H 1 3.630 0.001 . 1 . . . . 138 HEMC QMB . 25455 1 865 . 2 2 1 1 HEM HMBB H 1 3.630 0.001 . 1 . . . . 138 HEMC QMB . 25455 1 866 . 2 2 1 1 HEM HMC H 1 4.049 0.002 . 1 . . . . 138 HEMC QMC . 25455 1 867 . 2 2 1 1 HEM HMCA H 1 4.049 0.002 . 1 . . . . 138 HEMC QMC . 25455 1 868 . 2 2 1 1 HEM HMCB H 1 4.049 0.002 . 1 . . . . 138 HEMC QMC . 25455 1 869 . 2 2 1 1 HEM HMD H 1 3.121 0.003 . 1 . . . . 138 HEMC QMD . 25455 1 870 . 2 2 1 1 HEM HMDA H 1 3.121 0.003 . 1 . . . . 138 HEMC QMD . 25455 1 871 . 2 2 1 1 HEM HMDB H 1 3.121 0.003 . 1 . . . . 138 HEMC QMD . 25455 1 872 . 2 2 1 1 HEM HMA H 1 3.013 0.003 . 1 . . . . 138 HEMC QMA . 25455 1 873 . 2 2 1 1 HEM HMAA H 1 3.013 0.003 . 1 . . . . 138 HEMC QMA . 25455 1 874 . 2 2 1 1 HEM HMAB H 1 3.013 0.003 . 1 . . . . 138 HEMC QMA . 25455 1 875 . 2 2 1 1 HEM HBB H 1 1.134 0.002 . 1 . . . . 138 HEMC QBB . 25455 1 876 . 2 2 1 1 HEM HBBA H 1 1.134 0.002 . 1 . . . . 138 HEMC QBB . 25455 1 877 . 2 2 1 1 HEM HBC H 1 2.478 0.001 . 1 . . . . 138 HEMC QBC . 25455 1 878 . 2 2 1 1 HEM HBCA H 1 2.478 0.001 . 1 . . . . 138 HEMC QBC . 25455 1 stop_ save_