data_19985 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19985 _Entry.Title ; Backbone, side chain and heme resonance assignments of the triheme cytochrome PpcD from Geobacter sulfurreducens ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-05-22 _Entry.Accession_date 2014-05-22 _Entry.Last_release_date 2014-05-23 _Entry.Original_release_date 2014-05-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _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. . . 19985 2 Carlos Salgueiro . A. . . 19985 3 Marta Bruix . . . . 19985 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19985 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Geobacter . 19985 'Site-directed mutagenesis' . 19985 'Triheme cytochrome' . 19985 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19985 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 205 19985 '15N chemical shifts' 78 19985 '1H chemical shifts' 531 19985 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 . . 2017-07-11 . original BMRB . 19985 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19985 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25209145 _Citation.Full_citation . _Citation.Title ; Backbone, side chain and heme resonance assignments of the triheme cytochrome PpcD from Geobacter sulfurreducens ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 211 _Citation.Page_last 214 _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. . . 19985 1 2 Carlos Salgueiro . A. . . 19985 1 3 Marta Bruix . . . . 19985 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Geobacter sulfurreducens' 19985 1 NMR 19985 1 PpcD 19985 1 multiheme 19985 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19985 _Assembly.ID 1 _Assembly.Name PpcD _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 PpcD 1 $PpcD_polypeptide A . yes native no no . . . 19985 1 2 'PROTOPORPHYRIN IX CONTAINING FE_1' 2 $entity_HEM B . yes native no no . . . 19985 1 3 'PROTOPORPHYRIN IX CONTAINING FE_2' 2 $entity_HEM C . yes native no no . . . 19985 1 4 'PROTOPORPHYRIN IX CONTAINING FE_3' 2 $entity_HEM D . yes native no no . . . 19985 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 thioether single . 1 . 1 CYS 28 28 SG . 2 . 2 HEM 1 1 CAB . . . . . . . . . . 19985 1 2 thioether single . 1 . 1 CYS 31 31 SG . 2 . 2 HEM 1 1 CAC . . . . . . . . . . 19985 1 3 thioether single . 1 . 1 CYS 52 52 SG . 3 . 2 HEM 1 1 CAB . . . . . . . . . . 19985 1 4 thioether single . 1 . 1 CYS 55 55 SG . 3 . 2 HEM 1 1 CAC . . . . . . . . . . 19985 1 5 thioether single . 1 . 1 CYS 66 66 SG . 4 . 2 HEM 1 1 CAB . . . . . . . . . . 19985 1 6 thioether single . 1 . 1 CYS 69 69 SG . 4 . 2 HEM 1 1 CAC . . . . . . . . . . 19985 1 7 coordination single . 1 . 1 HIS 18 18 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 19985 1 8 coordination single . 1 . 1 HIS 32 32 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 19985 1 9 coordination single . 1 . 1 HIS 21 21 NE2 . 3 . 2 HEM 1 1 FE . . . . . . . . . . 19985 1 10 coordination single . 1 . 1 HIS 56 56 NE2 . 3 . 2 HEM 1 1 FE . . . . . . . . . . 19985 1 11 coordination single . 1 . 1 HIS 49 49 NE2 . 4 . 2 HEM 1 1 FE . . . . . . . . . . 19985 1 12 coordination single . 1 . 1 HIS 70 70 NE2 . 4 . 2 HEM 1 1 FE . . . . . . . . . . 19985 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PpcD_polypeptide _Entity.Sf_category entity _Entity.Sf_framecode PpcD_polypeptide _Entity.Entry_ID 19985 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PpcD_polypeptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HDKVVVLEAKNGNVTFDHKK HAGVKGECKACHETEAGGKI AGMGKDWAHKTCTGCHKEMG KGPTKCGECHKK ; _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 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7713.88 _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 . HIS . 19985 1 2 . ASP . 19985 1 3 . LYS . 19985 1 4 . VAL . 19985 1 5 . VAL . 19985 1 6 . VAL . 19985 1 7 . LEU . 19985 1 8 . GLU . 19985 1 9 . ALA . 19985 1 10 . LYS . 19985 1 11 . ASN . 19985 1 12 . GLY . 19985 1 13 . ASN . 19985 1 14 . VAL . 19985 1 15 . THR . 19985 1 16 . PHE . 19985 1 17 . ASP . 19985 1 18 . HIS . 19985 1 19 . LYS . 19985 1 20 . LYS . 19985 1 21 . HIS . 19985 1 22 . ALA . 19985 1 23 . GLY . 19985 1 24 . VAL . 19985 1 25 . LYS . 19985 1 26 . GLY . 19985 1 27 . GLU . 19985 1 28 . CYS . 19985 1 29 . LYS . 19985 1 30 . ALA . 19985 1 31 . CYS . 19985 1 32 . HIS . 19985 1 33 . GLU . 19985 1 34 . THR . 19985 1 35 . GLU . 19985 1 36 . ALA . 19985 1 37 . GLY . 19985 1 38 . GLY . 19985 1 39 . LYS . 19985 1 40 . ILE . 19985 1 41 . ALA . 19985 1 42 . GLY . 19985 1 43 . MET . 19985 1 44 . GLY . 19985 1 45 . LYS . 19985 1 46 . ASP . 19985 1 47 . TRP . 19985 1 48 . ALA . 19985 1 49 . HIS . 19985 1 50 . LYS . 19985 1 51 . THR . 19985 1 52 . CYS . 19985 1 53 . THR . 19985 1 54 . GLY . 19985 1 55 . CYS . 19985 1 56 . HIS . 19985 1 57 . LYS . 19985 1 58 . GLU . 19985 1 59 . MET . 19985 1 60 . GLY . 19985 1 61 . LYS . 19985 1 62 . GLY . 19985 1 63 . PRO . 19985 1 64 . THR . 19985 1 65 . LYS . 19985 1 66 . CYS . 19985 1 67 . GLY . 19985 1 68 . GLU . 19985 1 69 . CYS . 19985 1 70 . HIS . 19985 1 71 . LYS . 19985 1 72 . LYS . 19985 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 . HIS 1 1 19985 1 . ASP 2 2 19985 1 . LYS 3 3 19985 1 . VAL 4 4 19985 1 . VAL 5 5 19985 1 . VAL 6 6 19985 1 . LEU 7 7 19985 1 . GLU 8 8 19985 1 . ALA 9 9 19985 1 . LYS 10 10 19985 1 . ASN 11 11 19985 1 . GLY 12 12 19985 1 . ASN 13 13 19985 1 . VAL 14 14 19985 1 . THR 15 15 19985 1 . PHE 16 16 19985 1 . ASP 17 17 19985 1 . HIS 18 18 19985 1 . LYS 19 19 19985 1 . LYS 20 20 19985 1 . HIS 21 21 19985 1 . ALA 22 22 19985 1 . GLY 23 23 19985 1 . VAL 24 24 19985 1 . LYS 25 25 19985 1 . GLY 26 26 19985 1 . GLU 27 27 19985 1 . CYS 28 28 19985 1 . LYS 29 29 19985 1 . ALA 30 30 19985 1 . CYS 31 31 19985 1 . HIS 32 32 19985 1 . GLU 33 33 19985 1 . THR 34 34 19985 1 . GLU 35 35 19985 1 . ALA 36 36 19985 1 . GLY 37 37 19985 1 . GLY 38 38 19985 1 . LYS 39 39 19985 1 . ILE 40 40 19985 1 . ALA 41 41 19985 1 . GLY 42 42 19985 1 . MET 43 43 19985 1 . GLY 44 44 19985 1 . LYS 45 45 19985 1 . ASP 46 46 19985 1 . TRP 47 47 19985 1 . ALA 48 48 19985 1 . HIS 49 49 19985 1 . LYS 50 50 19985 1 . THR 51 51 19985 1 . CYS 52 52 19985 1 . THR 53 53 19985 1 . GLY 54 54 19985 1 . CYS 55 55 19985 1 . HIS 56 56 19985 1 . LYS 57 57 19985 1 . GLU 58 58 19985 1 . MET 59 59 19985 1 . GLY 60 60 19985 1 . LYS 61 61 19985 1 . GLY 62 62 19985 1 . PRO 63 63 19985 1 . THR 64 64 19985 1 . LYS 65 65 19985 1 . CYS 66 66 19985 1 . GLY 67 67 19985 1 . GLU 68 68 19985 1 . CYS 69 69 19985 1 . HIS 70 70 19985 1 . LYS 71 71 19985 1 . LYS 72 72 19985 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 19985 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name entity_HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 616.487 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 19985 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 19985 2 HEM 'Three letter code' 19985 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 19985 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 19985 _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 $PpcD_polypeptide . 35554 organism . 'Geobacter sulfurreducens' 'Geobacter sulfurreducens' . . Bacteria . Geobacter sulfurreducens DL1 . . . . . . . . . . GSU1024 . 19985 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 19985 _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 $PpcD_polypeptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pVA203 . . . 19985 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 19985 _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 . _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 19985 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 19985 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 19985 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 19985 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 19985 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 19985 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 19985 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 19985 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 19985 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 . 19985 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 19985 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 19985 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 19985 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 19985 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 19985 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 19985 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 19985 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 19985 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 19985 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 19985 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 19985 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 19985 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 19985 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 19985 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 19985 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 19985 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 19985 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 19985 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 19985 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 19985 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 19985 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 19985 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 19985 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 19985 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 19985 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 19985 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 19985 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 19985 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 19985 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 19985 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 19985 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 19985 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 19985 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 19985 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 19985 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 19985 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 19985 HEM NA NA NA NA . N . . N 0 . . . 1 yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 19985 HEM NB NB NB NB . N . . N 0 . . . 1 yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 19985 HEM NC NC NC NC . N . . N 0 . . . 1 yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 19985 HEM ND ND ND ND . N . . N 0 . . . 1 yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 19985 HEM FE FE FE FE . FE . . S 0 . . . 0 no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 19985 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 19985 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 19985 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 19985 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 19985 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 19985 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 19985 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 19985 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 19985 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 19985 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 19985 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 19985 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 19985 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 19985 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 19985 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 19985 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 19985 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 19985 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 19985 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 19985 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 19985 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 19985 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 19985 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 19985 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 19985 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 19985 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 19985 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 19985 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 19985 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 19985 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 19985 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 19985 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 19985 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 . 19985 HEM 2 . DOUB CHA C4D yes N 2 . 19985 HEM 3 . SING CHA HHA no N 3 . 19985 HEM 4 . SING CHB C4A yes N 4 . 19985 HEM 5 . DOUB CHB C1B yes N 5 . 19985 HEM 6 . SING CHB HHB no N 6 . 19985 HEM 7 . SING CHC C4B yes N 7 . 19985 HEM 8 . DOUB CHC C1C yes N 8 . 19985 HEM 9 . SING CHC HHC no N 9 . 19985 HEM 10 . DOUB CHD C4C yes N 10 . 19985 HEM 11 . SING CHD C1D yes N 11 . 19985 HEM 12 . SING CHD HHD no N 12 . 19985 HEM 13 . DOUB C1A C2A yes N 13 . 19985 HEM 14 . SING C1A NA yes N 14 . 19985 HEM 15 . SING C2A C3A yes N 15 . 19985 HEM 16 . SING C2A CAA no N 16 . 19985 HEM 17 . DOUB C3A C4A yes N 17 . 19985 HEM 18 . SING C3A CMA no N 18 . 19985 HEM 19 . SING C4A NA yes N 19 . 19985 HEM 20 . SING CMA HMA no N 20 . 19985 HEM 21 . SING CMA HMAA no N 21 . 19985 HEM 22 . SING CMA HMAB no N 22 . 19985 HEM 23 . SING CAA CBA no N 23 . 19985 HEM 24 . SING CAA HAA no N 24 . 19985 HEM 25 . SING CAA HAAA no N 25 . 19985 HEM 26 . SING CBA CGA no N 26 . 19985 HEM 27 . SING CBA HBA no N 27 . 19985 HEM 28 . SING CBA HBAA no N 28 . 19985 HEM 29 . DOUB CGA O1A no N 29 . 19985 HEM 30 . SING CGA O2A no N 30 . 19985 HEM 31 . SING C1B C2B no N 31 . 19985 HEM 32 . SING C1B NB yes N 32 . 19985 HEM 33 . DOUB C2B C3B yes N 33 . 19985 HEM 34 . SING C2B CMB yes N 34 . 19985 HEM 35 . SING C3B C4B no N 35 . 19985 HEM 36 . SING C3B CAB yes N 36 . 19985 HEM 37 . DOUB C4B NB no N 37 . 19985 HEM 38 . SING CMB HMB yes N 38 . 19985 HEM 39 . SING CMB HMBA no N 39 . 19985 HEM 40 . SING CMB HMBB no N 40 . 19985 HEM 41 . DOUB CAB CBB no N 41 . 19985 HEM 42 . SING CAB HAB no N 42 . 19985 HEM 43 . SING CBB HBB no N 43 . 19985 HEM 44 . SING CBB HBBA no N 44 . 19985 HEM 45 . SING C1C C2C no N 45 . 19985 HEM 46 . SING C1C NC yes N 46 . 19985 HEM 47 . DOUB C2C C3C yes N 47 . 19985 HEM 48 . SING C2C CMC yes N 48 . 19985 HEM 49 . SING C3C C4C no N 49 . 19985 HEM 50 . SING C3C CAC yes N 50 . 19985 HEM 51 . SING C4C NC no N 51 . 19985 HEM 52 . SING CMC HMC yes N 52 . 19985 HEM 53 . SING CMC HMCA no N 53 . 19985 HEM 54 . SING CMC HMCB no N 54 . 19985 HEM 55 . DOUB CAC CBC no N 55 . 19985 HEM 56 . SING CAC HAC no N 56 . 19985 HEM 57 . SING CBC HBC no N 57 . 19985 HEM 58 . SING CBC HBCA no N 58 . 19985 HEM 59 . SING C1D C2D no N 59 . 19985 HEM 60 . DOUB C1D ND yes N 60 . 19985 HEM 61 . DOUB C2D C3D yes N 61 . 19985 HEM 62 . SING C2D CMD yes N 62 . 19985 HEM 63 . SING C3D C4D no N 63 . 19985 HEM 64 . SING C3D CAD yes N 64 . 19985 HEM 65 . SING C4D ND no N 65 . 19985 HEM 66 . SING CMD HMD yes N 66 . 19985 HEM 67 . SING CMD HMDA no N 67 . 19985 HEM 68 . SING CMD HMDB no N 68 . 19985 HEM 69 . SING CAD CBD no N 69 . 19985 HEM 70 . SING CAD HAD no N 70 . 19985 HEM 71 . SING CAD HADA no N 71 . 19985 HEM 72 . SING CBD CGD no N 72 . 19985 HEM 73 . SING CBD HBD no N 73 . 19985 HEM 74 . SING CBD HBDA no N 74 . 19985 HEM 75 . DOUB CGD O1D no N 75 . 19985 HEM 76 . SING CGD O2D no N 76 . 19985 HEM 77 . SING O2A H2A no N 77 . 19985 HEM 78 . SING O2D H2D no N 78 . 19985 HEM 79 . SING FE NA no N 79 . 19985 HEM 80 . SING FE NB no N 80 . 19985 HEM 81 . SING FE NC no N 81 . 19985 HEM 82 . SING FE ND no N 82 . 19985 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_PpcD_unlabelled _Sample.Sf_category sample _Sample.Sf_framecode PpcD_unlabelled _Sample.Entry_ID 19985 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'PpcD polypeptide' 'natural abundance' . . 1 $PpcD_polypeptide . . 2 . . mM . . . . 19985 1 2 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . . . . . 6 . . mM . . . . 19985 1 3 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 19985 1 4 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 19985 1 stop_ save_ save_PpcD_15Nlabelled _Sample.Sf_category sample _Sample.Sf_framecode PpcD_15Nlabelled _Sample.Entry_ID 19985 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'PpcD polypeptide' '[U-100% 15N]' . . 1 $PpcD_polypeptide . . 2 . . mM . . . . 19985 2 2 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . . . . . 6 . . mM . . . . 19985 2 3 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 19985 2 4 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 19985 2 stop_ save_ save_PpcD_13C15Nlabelled _Sample.Sf_category sample _Sample.Sf_framecode PpcD_13C15Nlabelled _Sample.Entry_ID 19985 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'PpcD polypeptide' '[U-100% 13C; U-100% 15N]' . . 1 $PpcD_polypeptide . . 2 . . mM . . . . 19985 3 2 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . . . . . 6 . . mM . . . . 19985 3 3 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 19985 3 4 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 19985 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_PpcD_unlabelled _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_PpcD_unlabelled _Sample_condition_list.Entry_ID 19985 _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 19985 1 pH 7.1 . pH 19985 1 pressure 1 . atm 19985 1 temperature 298 . K 19985 1 stop_ save_ save_sample_condition_PpcD_13C15Nlabelled _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_PpcD_13C15Nlabelled _Sample_condition_list.Entry_ID 19985 _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 19985 2 pH 7.1 . pH 19985 2 pressure 1 . atm 19985 2 temperature 298 . K 19985 2 stop_ save_ save_sample_condition_PpcD_15Nlabelled _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_PpcD_15Nlabelled _Sample_condition_list.Entry_ID 19985 _Sample_condition_list.ID 3 _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 19985 3 pH 7.1 . pH 19985 3 pressure 1 . atm 19985 3 temperature 298 . K 19985 3 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19985 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19985 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19985 1 processing 19985 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19985 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19985 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19985 2 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 19985 _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 19985 _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 . . . 19985 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 19985 _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 . . . . . . . . . . 3 $PpcD_13C15Nlabelled isotropic . . 2 $sample_condition_PpcD_13C15Nlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19985 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $PpcD_13C15Nlabelled isotropic . . 2 $sample_condition_PpcD_13C15Nlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19985 1 3 '3D HNCA' no . . . . . . . . . . 3 $PpcD_13C15Nlabelled isotropic . . 2 $sample_condition_PpcD_13C15Nlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19985 1 4 '3D HNCACB' no . . . . . . . . . . 3 $PpcD_13C15Nlabelled isotropic . . 2 $sample_condition_PpcD_13C15Nlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19985 1 5 '3D HN(CO)CA' no . . . . . . . . . . 3 $PpcD_13C15Nlabelled isotropic . . 2 $sample_condition_PpcD_13C15Nlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19985 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $PpcD_13C15Nlabelled isotropic . . 2 $sample_condition_PpcD_13C15Nlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19985 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $PpcD_13C15Nlabelled isotropic . . 2 $sample_condition_PpcD_13C15Nlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19985 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $PpcD_13C15Nlabelled isotropic . . 2 $sample_condition_PpcD_13C15Nlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19985 1 9 '2D 1H-1H COSY' no . . . . . . . . . . 1 $PpcD_unlabelled isotropic . . 1 $sample_condition_PpcD_unlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19985 1 10 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $PpcD_unlabelled isotropic . . 1 $sample_condition_PpcD_unlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19985 1 11 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $PpcD_unlabelled isotropic . . 1 $sample_condition_PpcD_unlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19985 1 12 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $PpcD_15Nlabelled isotropic . . 3 $sample_condition_PpcD_15Nlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19985 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $PpcD_15Nlabelled isotropic . . 3 $sample_condition_PpcD_15Nlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19985 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 19985 _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 water protons . . . . ppm 4.81 internal indirect 0.25144953 . . . . . 19985 1 H 1 water protons . . . . ppm 4.81 internal direct 1 . . . . . 19985 1 N 15 water protons . . . . ppm 4.81 internal indirect 0.101329118 . . . . . 19985 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 19985 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_PpcD_13C15Nlabelled _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' . . . 19985 1 7 '3D HCCH-TOCSY' . . . 19985 1 11 '2D 1H-1H NOESY' . . . 19985 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 HIS HA H 1 3.165 0.001 . 1 . . . . 1 HIS HA . 19985 1 2 . 1 1 1 1 HIS HB2 H 1 1.446 0.000 . 2 . . . . 1 HIS HB2 . 19985 1 3 . 1 1 1 1 HIS HB3 H 1 2.394 0.001 . 2 . . . . 1 HIS HB3 . 19985 1 4 . 1 1 1 1 HIS CA C 13 55.998 0.012 . 1 . . . . 1 HIS CA . 19985 1 5 . 1 1 1 1 HIS CB C 13 33.110 0.014 . 1 . . . . 1 HIS CB . 19985 1 6 . 1 1 2 2 ASP HA H 1 3.754 0.028 . 1 . . . . 2 ASP HA . 19985 1 7 . 1 1 2 2 ASP HB2 H 1 1.986 0.027 . 2 . . . . 2 ASP HB2 . 19985 1 8 . 1 1 2 2 ASP HB3 H 1 2.135 0.013 . 2 . . . . 2 ASP HB3 . 19985 1 9 . 1 1 2 2 ASP CA C 13 52.208 0.004 . 1 . . . . 2 ASP CA . 19985 1 10 . 1 1 2 2 ASP CB C 13 40.994 0.015 . 1 . . . . 2 ASP CB . 19985 1 11 . 1 1 3 3 LYS H H 1 5.157 0.053 . 1 . . . . 3 LYS HN . 19985 1 12 . 1 1 3 3 LYS HA H 1 3.395 0.021 . 1 . . . . 3 LYS HA . 19985 1 13 . 1 1 3 3 LYS HB2 H 1 0.161 0.035 . 2 . . . . 3 LYS HB2 . 19985 1 14 . 1 1 3 3 LYS HB3 H 1 0.560 0.011 . 2 . . . . 3 LYS HB3 . 19985 1 15 . 1 1 3 3 LYS HG2 H 1 0.687 0.004 . 2 . . . . 3 LYS HG2 . 19985 1 16 . 1 1 3 3 LYS HG3 H 1 0.736 0.008 . 2 . . . . 3 LYS HG3 . 19985 1 17 . 1 1 3 3 LYS HD2 H 1 1.182 0.008 . 2 . . . . 3 LYS HD2 . 19985 1 18 . 1 1 3 3 LYS HD3 H 1 1.260 0.004 . 2 . . . . 3 LYS HD3 . 19985 1 19 . 1 1 3 3 LYS HE2 H 1 2.774 0.008 . 2 . . . . 3 LYS HE2 . 19985 1 20 . 1 1 3 3 LYS CA C 13 56.179 0.025 . 1 . . . . 3 LYS CA . 19985 1 21 . 1 1 3 3 LYS CB C 13 33.205 0.008 . 1 . . . . 3 LYS CB . 19985 1 22 . 1 1 3 3 LYS CG C 13 24.140 0.006 . 1 . . . . 3 LYS CG . 19985 1 23 . 1 1 3 3 LYS CD C 13 28.330 0.011 . 1 . . . . 3 LYS CD . 19985 1 24 . 1 1 3 3 LYS CE C 13 41.887 0.006 . 1 . . . . 3 LYS CE . 19985 1 25 . 1 1 3 3 LYS N N 15 118.361 0.000 . 1 . . . . 3 LYS N . 19985 1 26 . 1 1 4 4 VAL H H 1 8.325 0.008 . 1 . . . . 4 VAL HN . 19985 1 27 . 1 1 4 4 VAL HA H 1 4.023 0.010 . 1 . . . . 4 VAL HA . 19985 1 28 . 1 1 4 4 VAL HB H 1 1.548 0.002 . 1 . . . . 4 VAL HB . 19985 1 29 . 1 1 4 4 VAL HG11 H 1 0.408 0.003 . 1 . . . . 4 VAL HG1 . 19985 1 30 . 1 1 4 4 VAL HG12 H 1 0.408 0.003 . 1 . . . . 4 VAL HG1 . 19985 1 31 . 1 1 4 4 VAL HG13 H 1 0.408 0.003 . 1 . . . . 4 VAL HG1 . 19985 1 32 . 1 1 4 4 VAL CA C 13 61.818 0.030 . 1 . . . . 4 VAL CA . 19985 1 33 . 1 1 4 4 VAL CB C 13 31.434 0.027 . 1 . . . . 4 VAL CB . 19985 1 34 . 1 1 4 4 VAL CG1 C 13 21.250 0.057 . 2 . . . . 4 VAL CG1 . 19985 1 35 . 1 1 4 4 VAL N N 15 128.921 0.000 . 1 . . . . 4 VAL N . 19985 1 36 . 1 1 5 5 VAL H H 1 9.022 0.003 . 1 . . . . 5 VAL HN . 19985 1 37 . 1 1 5 5 VAL HA H 1 4.210 0.006 . 1 . . . . 5 VAL HA . 19985 1 38 . 1 1 5 5 VAL HB H 1 2.017 0.003 . 1 . . . . 5 VAL HB . 19985 1 39 . 1 1 5 5 VAL HG11 H 1 1.158 0.006 . 1 . . . . 5 VAL HG1 . 19985 1 40 . 1 1 5 5 VAL HG12 H 1 1.158 0.006 . 1 . . . . 5 VAL HG1 . 19985 1 41 . 1 1 5 5 VAL HG13 H 1 1.158 0.006 . 1 . . . . 5 VAL HG1 . 19985 1 42 . 1 1 5 5 VAL HG21 H 1 0.555 0.001 . 1 . . . . 5 VAL HG2 . 19985 1 43 . 1 1 5 5 VAL HG22 H 1 0.555 0.001 . 1 . . . . 5 VAL HG2 . 19985 1 44 . 1 1 5 5 VAL HG23 H 1 0.555 0.001 . 1 . . . . 5 VAL HG2 . 19985 1 45 . 1 1 5 5 VAL CA C 13 60.600 0.037 . 1 . . . . 5 VAL CA . 19985 1 46 . 1 1 5 5 VAL CB C 13 34.833 0.017 . 1 . . . . 5 VAL CB . 19985 1 47 . 1 1 5 5 VAL CG1 C 13 21.719 0.054 . 2 . . . . 5 VAL CG1 . 19985 1 48 . 1 1 5 5 VAL CG2 C 13 20.228 0.037 . 2 . . . . 5 VAL CG2 . 19985 1 49 . 1 1 5 5 VAL N N 15 128.427 0.000 . 1 . . . . 5 VAL N . 19985 1 50 . 1 1 6 6 VAL H H 1 8.569 0.004 . 1 . . . . 6 VAL HN . 19985 1 51 . 1 1 6 6 VAL HA H 1 4.512 0.016 . 1 . . . . 6 VAL HA . 19985 1 52 . 1 1 6 6 VAL HB H 1 1.908 0.002 . 1 . . . . 6 VAL HB . 19985 1 53 . 1 1 6 6 VAL HG11 H 1 0.801 0.002 . 1 . . . . 6 VAL HG1 . 19985 1 54 . 1 1 6 6 VAL HG12 H 1 0.801 0.002 . 1 . . . . 6 VAL HG1 . 19985 1 55 . 1 1 6 6 VAL HG13 H 1 0.801 0.002 . 1 . . . . 6 VAL HG1 . 19985 1 56 . 1 1 6 6 VAL HG21 H 1 0.681 0.002 . 1 . . . . 6 VAL HG2 . 19985 1 57 . 1 1 6 6 VAL HG22 H 1 0.681 0.002 . 1 . . . . 6 VAL HG2 . 19985 1 58 . 1 1 6 6 VAL HG23 H 1 0.681 0.002 . 1 . . . . 6 VAL HG2 . 19985 1 59 . 1 1 6 6 VAL CA C 13 62.191 0.011 . 1 . . . . 6 VAL CA . 19985 1 60 . 1 1 6 6 VAL CB C 13 31.794 0.032 . 1 . . . . 6 VAL CB . 19985 1 61 . 1 1 6 6 VAL CG1 C 13 20.993 0.023 . 2 . . . . 6 VAL CG1 . 19985 1 62 . 1 1 6 6 VAL CG2 C 13 21.002 0.003 . 2 . . . . 6 VAL CG2 . 19985 1 63 . 1 1 6 6 VAL N N 15 126.259 0.000 . 1 . . . . 6 VAL N . 19985 1 64 . 1 1 7 7 LEU H H 1 9.703 0.003 . 1 . . . . 7 LEU HN . 19985 1 65 . 1 1 7 7 LEU HA H 1 4.797 0.002 . 1 . . . . 7 LEU HA . 19985 1 66 . 1 1 7 7 LEU HB3 H 1 2.372 0.001 . 2 . . . . 7 LEU HB3 . 19985 1 67 . 1 1 7 7 LEU HG H 1 2.125 0.001 . 1 . . . . 7 LEU HG . 19985 1 68 . 1 1 7 7 LEU HD11 H 1 1.554 0.008 . 1 . . . . 7 LEU HD1 . 19985 1 69 . 1 1 7 7 LEU HD12 H 1 1.554 0.008 . 1 . . . . 7 LEU HD1 . 19985 1 70 . 1 1 7 7 LEU HD13 H 1 1.554 0.008 . 1 . . . . 7 LEU HD1 . 19985 1 71 . 1 1 7 7 LEU HD21 H 1 1.688 0.003 . 1 . . . . 7 LEU HD2 . 19985 1 72 . 1 1 7 7 LEU HD22 H 1 1.688 0.003 . 1 . . . . 7 LEU HD2 . 19985 1 73 . 1 1 7 7 LEU HD23 H 1 1.688 0.003 . 1 . . . . 7 LEU HD2 . 19985 1 74 . 1 1 7 7 LEU CA C 13 53.901 0.001 . 1 . . . . 7 LEU CA . 19985 1 75 . 1 1 7 7 LEU CD1 C 13 24.606 0.063 . 2 . . . . 7 LEU CD1 . 19985 1 76 . 1 1 7 7 LEU CD2 C 13 26.774 0.062 . 2 . . . . 7 LEU CD2 . 19985 1 77 . 1 1 7 7 LEU N N 15 132.664 0.000 . 1 . . . . 7 LEU N . 19985 1 78 . 1 1 8 8 GLU H H 1 8.576 0.003 . 1 . . . . 8 GLU HN . 19985 1 79 . 1 1 8 8 GLU HA H 1 4.037 0.004 . 1 . . . . 8 GLU HA . 19985 1 80 . 1 1 8 8 GLU HB2 H 1 1.881 0.001 . 2 . . . . 8 GLU HB2 . 19985 1 81 . 1 1 8 8 GLU HB3 H 1 1.945 0.009 . 2 . . . . 8 GLU HB3 . 19985 1 82 . 1 1 8 8 GLU HG2 H 1 2.008 0.002 . 2 . . . . 8 GLU HG2 . 19985 1 83 . 1 1 8 8 GLU HG3 H 1 2.301 0.002 . 2 . . . . 8 GLU HG3 . 19985 1 84 . 1 1 8 8 GLU CA C 13 56.696 0.013 . 1 . . . . 8 GLU CA . 19985 1 85 . 1 1 8 8 GLU CB C 13 29.795 0.009 . 1 . . . . 8 GLU CB . 19985 1 86 . 1 1 8 8 GLU CG C 13 37.015 0.024 . 1 . . . . 8 GLU CG . 19985 1 87 . 1 1 8 8 GLU N N 15 124.702 0.000 . 1 . . . . 8 GLU N . 19985 1 88 . 1 1 9 9 ALA H H 1 7.984 0.016 . 1 . . . . 9 ALA HN . 19985 1 89 . 1 1 9 9 ALA HA H 1 4.727 0.000 . 1 . . . . 9 ALA HA . 19985 1 90 . 1 1 9 9 ALA HB1 H 1 0.766 0.006 . 1 . . . . 9 ALA HB . 19985 1 91 . 1 1 9 9 ALA HB2 H 1 0.766 0.006 . 1 . . . . 9 ALA HB . 19985 1 92 . 1 1 9 9 ALA HB3 H 1 0.766 0.006 . 1 . . . . 9 ALA HB . 19985 1 93 . 1 1 9 9 ALA CA C 13 51.130 0.000 . 1 . . . . 9 ALA CA . 19985 1 94 . 1 1 9 9 ALA CB C 13 20.826 0.019 . 1 . . . . 9 ALA CB . 19985 1 95 . 1 1 9 9 ALA N N 15 124.112 0.000 . 1 . . . . 9 ALA N . 19985 1 96 . 1 1 10 10 LYS H H 1 10.034 0.002 . 1 . . . . 10 LYS HN . 19985 1 97 . 1 1 10 10 LYS HA H 1 3.867 0.002 . 1 . . . . 10 LYS HA . 19985 1 98 . 1 1 10 10 LYS HB2 H 1 1.769 0.002 . 2 . . . . 10 LYS HB2 . 19985 1 99 . 1 1 10 10 LYS HB3 H 1 1.793 0.003 . 2 . . . . 10 LYS HB3 . 19985 1 100 . 1 1 10 10 LYS HG2 H 1 1.477 0.001 . 2 . . . . 10 LYS HG2 . 19985 1 101 . 1 1 10 10 LYS HG3 H 1 1.517 0.002 . 2 . . . . 10 LYS HG3 . 19985 1 102 . 1 1 10 10 LYS HD2 H 1 1.714 0.003 . 2 . . . . 10 LYS HD2 . 19985 1 103 . 1 1 10 10 LYS HD3 H 1 1.745 0.003 . 2 . . . . 10 LYS HD3 . 19985 1 104 . 1 1 10 10 LYS HE2 H 1 3.002 0.037 . 2 . . . . 10 LYS HE2 . 19985 1 105 . 1 1 10 10 LYS CA C 13 58.789 0.020 . 1 . . . . 10 LYS CA . 19985 1 106 . 1 1 10 10 LYS CB C 13 31.802 0.016 . 1 . . . . 10 LYS CB . 19985 1 107 . 1 1 10 10 LYS CG C 13 24.704 0.012 . 1 . . . . 10 LYS CG . 19985 1 108 . 1 1 10 10 LYS CD C 13 29.179 0.004 . 1 . . . . 10 LYS CD . 19985 1 109 . 1 1 10 10 LYS CE C 13 42.011 0.010 . 1 . . . . 10 LYS CE . 19985 1 110 . 1 1 10 10 LYS N N 15 124.906 0.000 . 1 . . . . 10 LYS N . 19985 1 111 . 1 1 11 11 ASN H H 1 8.838 0.008 . 1 . . . . 11 ASN HN . 19985 1 112 . 1 1 11 11 ASN HA H 1 4.128 0.002 . 1 . . . . 11 ASN HA . 19985 1 113 . 1 1 11 11 ASN HB2 H 1 1.825 0.031 . 2 . . . . 11 ASN HB2 . 19985 1 114 . 1 1 11 11 ASN HB3 H 1 1.978 0.010 . 2 . . . . 11 ASN HB3 . 19985 1 115 . 1 1 11 11 ASN HD21 H 1 0.783 0.064 . 2 . . . . 11 ASN HD21 . 19985 1 116 . 1 1 11 11 ASN HD22 H 1 5.334 0.026 . 2 . . . . 11 ASN HD22 . 19985 1 117 . 1 1 11 11 ASN CA C 13 52.329 0.027 . 1 . . . . 11 ASN CA . 19985 1 118 . 1 1 11 11 ASN CB C 13 34.405 0.010 . 1 . . . . 11 ASN CB . 19985 1 119 . 1 1 11 11 ASN N N 15 113.527 0.000 . 1 . . . . 11 ASN N . 19985 1 120 . 1 1 11 11 ASN ND2 N 15 107.951 0.002 . 1 . . . . 11 ASN ND2 . 19985 1 121 . 1 1 12 12 GLY H H 1 6.804 0.003 . 1 . . . . 12 GLY HN . 19985 1 122 . 1 1 12 12 GLY HA2 H 1 2.939 0.006 . 2 . . . . 12 GLY HA1 . 19985 1 123 . 1 1 12 12 GLY HA3 H 1 3.334 0.004 . 2 . . . . 12 GLY HA2 . 19985 1 124 . 1 1 12 12 GLY CA C 13 44.041 0.030 . 1 . . . . 12 GLY CA . 19985 1 125 . 1 1 12 12 GLY N N 15 109.790 0.000 . 1 . . . . 12 GLY N . 19985 1 126 . 1 1 13 13 ASN H H 1 8.032 0.004 . 1 . . . . 13 ASN HN . 19985 1 127 . 1 1 13 13 ASN HA H 1 4.331 0.003 . 1 . . . . 13 ASN HA . 19985 1 128 . 1 1 13 13 ASN HB2 H 1 2.285 0.003 . 2 . . . . 13 ASN HB2 . 19985 1 129 . 1 1 13 13 ASN HB3 H 1 2.558 0.002 . 2 . . . . 13 ASN HB3 . 19985 1 130 . 1 1 13 13 ASN HD21 H 1 6.841 0.001 . 2 . . . . 13 ASN HD21 . 19985 1 131 . 1 1 13 13 ASN HD22 H 1 7.161 0.001 . 2 . . . . 13 ASN HD22 . 19985 1 132 . 1 1 13 13 ASN CA C 13 53.610 0.037 . 1 . . . . 13 ASN CA . 19985 1 133 . 1 1 13 13 ASN CB C 13 37.997 0.039 . 1 . . . . 13 ASN CB . 19985 1 134 . 1 1 13 13 ASN N N 15 126.962 0.000 . 1 . . . . 13 ASN N . 19985 1 135 . 1 1 13 13 ASN ND2 N 15 109.867 0.001 . 1 . . . . 13 ASN ND2 . 19985 1 136 . 1 1 14 14 VAL H H 1 8.552 0.007 . 1 . . . . 14 VAL HN . 19985 1 137 . 1 1 14 14 VAL HA H 1 4.230 0.003 . 1 . . . . 14 VAL HA . 19985 1 138 . 1 1 14 14 VAL HB H 1 2.170 0.007 . 1 . . . . 14 VAL HB . 19985 1 139 . 1 1 14 14 VAL HG11 H 1 1.587 0.005 . 1 . . . . 14 VAL HG1 . 19985 1 140 . 1 1 14 14 VAL HG12 H 1 1.587 0.005 . 1 . . . . 14 VAL HG1 . 19985 1 141 . 1 1 14 14 VAL HG13 H 1 1.587 0.005 . 1 . . . . 14 VAL HG1 . 19985 1 142 . 1 1 14 14 VAL HG21 H 1 -0.939 0.009 . 1 . . . . 14 VAL HG2 . 19985 1 143 . 1 1 14 14 VAL HG22 H 1 -0.939 0.009 . 1 . . . . 14 VAL HG2 . 19985 1 144 . 1 1 14 14 VAL HG23 H 1 -0.939 0.009 . 1 . . . . 14 VAL HG2 . 19985 1 145 . 1 1 14 14 VAL CA C 13 60.593 0.025 . 1 . . . . 14 VAL CA . 19985 1 146 . 1 1 14 14 VAL CB C 13 34.764 0.030 . 1 . . . . 14 VAL CB . 19985 1 147 . 1 1 14 14 VAL CG1 C 13 21.342 0.057 . 2 . . . . 14 VAL CG1 . 19985 1 148 . 1 1 14 14 VAL CG2 C 13 18.414 0.019 . 2 . . . . 14 VAL CG2 . 19985 1 149 . 1 1 14 14 VAL N N 15 122.449 0.000 . 1 . . . . 14 VAL N . 19985 1 150 . 1 1 15 15 THR H H 1 9.108 0.003 . 1 . . . . 15 THR HN . 19985 1 151 . 1 1 15 15 THR HA H 1 4.657 0.000 . 1 . . . . 15 THR HA . 19985 1 152 . 1 1 15 15 THR HB H 1 3.969 0.005 . 1 . . . . 15 THR HB . 19985 1 153 . 1 1 15 15 THR HG21 H 1 0.828 0.006 . 1 . . . . 15 THR HG2 . 19985 1 154 . 1 1 15 15 THR HG22 H 1 0.828 0.006 . 1 . . . . 15 THR HG2 . 19985 1 155 . 1 1 15 15 THR HG23 H 1 0.828 0.006 . 1 . . . . 15 THR HG2 . 19985 1 156 . 1 1 15 15 THR CA C 13 63.349 0.003 . 1 . . . . 15 THR CA . 19985 1 157 . 1 1 15 15 THR CB C 13 68.851 0.023 . 1 . . . . 15 THR CB . 19985 1 158 . 1 1 15 15 THR CG2 C 13 21.514 0.028 . 1 . . . . 15 THR CG . 19985 1 159 . 1 1 15 15 THR N N 15 125.026 0.000 . 1 . . . . 15 THR N . 19985 1 160 . 1 1 16 16 PHE H H 1 9.261 0.003 . 1 . . . . 16 PHE HN . 19985 1 161 . 1 1 16 16 PHE HA H 1 4.285 0.002 . 1 . . . . 16 PHE HA . 19985 1 162 . 1 1 16 16 PHE HB2 H 1 2.691 0.004 . 2 . . . . 16 PHE HB2 . 19985 1 163 . 1 1 16 16 PHE HB3 H 1 2.917 0.004 . 2 . . . . 16 PHE HB3 . 19985 1 164 . 1 1 16 16 PHE CA C 13 56.965 0.015 . 1 . . . . 16 PHE CA . 19985 1 165 . 1 1 16 16 PHE CB C 13 41.657 0.034 . 1 . . . . 16 PHE CB . 19985 1 166 . 1 1 16 16 PHE N N 15 128.984 0.000 . 1 . . . . 16 PHE N . 19985 1 167 . 1 1 17 17 ASP H H 1 7.078 0.002 . 1 . . . . 17 ASP HN . 19985 1 168 . 1 1 17 17 ASP HA H 1 3.724 0.002 . 1 . . . . 17 ASP HA . 19985 1 169 . 1 1 17 17 ASP HB2 H 1 1.647 0.003 . 2 . . . . 17 ASP HB2 . 19985 1 170 . 1 1 17 17 ASP HB3 H 1 1.827 0.004 . 2 . . . . 17 ASP HB3 . 19985 1 171 . 1 1 17 17 ASP CA C 13 50.545 0.036 . 1 . . . . 17 ASP CA . 19985 1 172 . 1 1 17 17 ASP CB C 13 41.754 0.036 . 1 . . . . 17 ASP CB . 19985 1 173 . 1 1 17 17 ASP N N 15 125.453 0.000 . 1 . . . . 17 ASP N . 19985 1 174 . 1 1 18 18 HIS H H 1 6.309 0.006 . 1 . . . . 18 HIS HN . 19985 1 175 . 1 1 18 18 HIS HA H 1 1.302 0.003 . 1 . . . . 18 HIS HA . 19985 1 176 . 1 1 18 18 HIS HB2 H 1 0.709 0.005 . 2 . . . . 18 HIS HB2 . 19985 1 177 . 1 1 18 18 HIS HB3 H 1 1.120 0.001 . 2 . . . . 18 HIS HB3 . 19985 1 178 . 1 1 18 18 HIS HD1 H 1 9.025 0.002 . 1 . . . . 18 HIS HD1 . 19985 1 179 . 1 1 18 18 HIS HD2 H 1 0.914 0.000 . 1 . . . . 18 HIS HD2 . 19985 1 180 . 1 1 18 18 HIS HE1 H 1 1.501 0.001 . 1 . . . . 18 HIS HE1 . 19985 1 181 . 1 1 18 18 HIS CA C 13 61.469 0.013 . 1 . . . . 18 HIS CA . 19985 1 182 . 1 1 18 18 HIS CB C 13 26.551 0.013 . 1 . . . . 18 HIS CB . 19985 1 183 . 1 1 18 18 HIS N N 15 125.236 0.000 . 1 . . . . 18 HIS N . 19985 1 184 . 1 1 18 18 HIS ND1 N 15 164.613 0.000 . 1 . . . . 18 HIS ND1 . 19985 1 185 . 1 1 19 19 LYS H H 1 7.590 0.009 . 1 . . . . 19 LYS HN . 19985 1 186 . 1 1 19 19 LYS HA H 1 3.358 0.008 . 1 . . . . 19 LYS HA . 19985 1 187 . 1 1 19 19 LYS HB2 H 1 1.221 0.005 . 2 . . . . 19 LYS HB2 . 19985 1 188 . 1 1 19 19 LYS HG2 H 1 0.855 0.003 . 2 . . . . 19 LYS HG2 . 19985 1 189 . 1 1 19 19 LYS HG3 H 1 0.939 0.006 . 2 . . . . 19 LYS HG3 . 19985 1 190 . 1 1 19 19 LYS HD2 H 1 1.301 0.002 . 2 . . . . 19 LYS HD2 . 19985 1 191 . 1 1 19 19 LYS HD3 H 1 1.330 0.003 . 2 . . . . 19 LYS HD3 . 19985 1 192 . 1 1 19 19 LYS HE2 H 1 2.636 0.002 . 2 . . . . 19 LYS HE2 . 19985 1 193 . 1 1 19 19 LYS CA C 13 58.788 0.031 . 1 . . . . 19 LYS CA . 19985 1 194 . 1 1 19 19 LYS CB C 13 30.249 0.049 . 1 . . . . 19 LYS CB . 19985 1 195 . 1 1 19 19 LYS CG C 13 23.974 0.008 . 1 . . . . 19 LYS CG . 19985 1 196 . 1 1 19 19 LYS CD C 13 28.163 0.008 . 1 . . . . 19 LYS CD . 19985 1 197 . 1 1 19 19 LYS CE C 13 40.481 0.043 . 1 . . . . 19 LYS CE . 19985 1 198 . 1 1 19 19 LYS N N 15 118.031 0.000 . 1 . . . . 19 LYS N . 19985 1 199 . 1 1 20 20 LYS H H 1 5.542 0.009 . 1 . . . . 20 LYS HN . 19985 1 200 . 1 1 20 20 LYS HA H 1 3.403 0.005 . 1 . . . . 20 LYS HA . 19985 1 201 . 1 1 20 20 LYS HB2 H 1 0.298 0.008 . 2 . . . . 20 LYS HB2 . 19985 1 202 . 1 1 20 20 LYS HB3 H 1 0.553 0.005 . 2 . . . . 20 LYS HB3 . 19985 1 203 . 1 1 20 20 LYS HG2 H 1 0.723 0.002 . 2 . . . . 20 LYS HG2 . 19985 1 204 . 1 1 20 20 LYS HG3 H 1 0.842 0.002 . 2 . . . . 20 LYS HG3 . 19985 1 205 . 1 1 20 20 LYS HD2 H 1 1.287 0.002 . 2 . . . . 20 LYS HD2 . 19985 1 206 . 1 1 20 20 LYS HD3 H 1 1.452 0.003 . 2 . . . . 20 LYS HD3 . 19985 1 207 . 1 1 20 20 LYS HE2 H 1 2.784 0.003 . 2 . . . . 20 LYS HE2 . 19985 1 208 . 1 1 20 20 LYS CA C 13 55.085 0.044 . 1 . . . . 20 LYS CA . 19985 1 209 . 1 1 20 20 LYS CB C 13 31.109 0.060 . 1 . . . . 20 LYS CB . 19985 1 210 . 1 1 20 20 LYS CG C 13 24.381 0.038 . 1 . . . . 20 LYS CG . 19985 1 211 . 1 1 20 20 LYS CD C 13 28.354 0.027 . 1 . . . . 20 LYS CD . 19985 1 212 . 1 1 20 20 LYS CE C 13 41.996 0.028 . 1 . . . . 20 LYS CE . 19985 1 213 . 1 1 20 20 LYS N N 15 114.738 0.000 . 1 . . . . 20 LYS N . 19985 1 214 . 1 1 21 21 HIS H H 1 5.868 0.009 . 1 . . . . 21 HIS HN . 19985 1 215 . 1 1 21 21 HIS HA H 1 2.907 0.003 . 1 . . . . 21 HIS HA . 19985 1 216 . 1 1 21 21 HIS HB2 H 1 0.486 0.009 . 2 . . . . 21 HIS HB2 . 19985 1 217 . 1 1 21 21 HIS HB3 H 1 2.161 0.003 . 2 . . . . 21 HIS HB3 . 19985 1 218 . 1 1 21 21 HIS HD1 H 1 6.669 0.005 . 1 . . . . 21 HIS HD1 . 19985 1 219 . 1 1 21 21 HIS HD2 H 1 0.983 0.002 . 1 . . . . 21 HIS HD2 . 19985 1 220 . 1 1 21 21 HIS HE1 H 1 1.164 0.001 . 1 . . . . 21 HIS HE1 . 19985 1 221 . 1 1 21 21 HIS CA C 13 56.379 0.023 . 1 . . . . 21 HIS CA . 19985 1 222 . 1 1 21 21 HIS CB C 13 27.550 0.048 . 1 . . . . 21 HIS CB . 19985 1 223 . 1 1 21 21 HIS N N 15 113.875 0.000 . 1 . . . . 21 HIS N . 19985 1 224 . 1 1 21 21 HIS ND1 N 15 162.422 0.000 . 1 . . . . 21 HIS ND1 . 19985 1 225 . 1 1 22 22 ALA H H 1 6.365 0.001 . 1 . . . . 22 ALA HN . 19985 1 226 . 1 1 22 22 ALA HA H 1 4.132 0.006 . 1 . . . . 22 ALA HA . 19985 1 227 . 1 1 22 22 ALA HB1 H 1 1.141 0.005 . 1 . . . . 22 ALA HB . 19985 1 228 . 1 1 22 22 ALA HB2 H 1 1.141 0.005 . 1 . . . . 22 ALA HB . 19985 1 229 . 1 1 22 22 ALA HB3 H 1 1.141 0.005 . 1 . . . . 22 ALA HB . 19985 1 230 . 1 1 22 22 ALA CA C 13 53.413 0.022 . 1 . . . . 22 ALA CA . 19985 1 231 . 1 1 22 22 ALA CB C 13 18.233 0.033 . 1 . . . . 22 ALA CB . 19985 1 232 . 1 1 22 22 ALA N N 15 122.800 0.000 . 1 . . . . 22 ALA N . 19985 1 233 . 1 1 23 23 GLY H H 1 9.304 0.021 . 1 . . . . 23 GLY HN . 19985 1 234 . 1 1 23 23 GLY HA2 H 1 3.845 0.009 . 2 . . . . 23 GLY HA1 . 19985 1 235 . 1 1 23 23 GLY HA3 H 1 4.171 0.002 . 2 . . . . 23 GLY HA2 . 19985 1 236 . 1 1 23 23 GLY CA C 13 45.510 0.010 . 1 . . . . 23 GLY CA . 19985 1 237 . 1 1 23 23 GLY N N 15 109.465 0.000 . 1 . . . . 23 GLY N . 19985 1 238 . 1 1 24 24 VAL H H 1 6.769 0.009 . 1 . . . . 24 VAL HN . 19985 1 239 . 1 1 24 24 VAL HA H 1 4.520 0.004 . 1 . . . . 24 VAL HA . 19985 1 240 . 1 1 24 24 VAL HB H 1 2.839 0.003 . 1 . . . . 24 VAL HB . 19985 1 241 . 1 1 24 24 VAL HG11 H 1 1.142 0.004 . 1 . . . . 24 VAL HG1 . 19985 1 242 . 1 1 24 24 VAL HG12 H 1 1.142 0.004 . 1 . . . . 24 VAL HG1 . 19985 1 243 . 1 1 24 24 VAL HG13 H 1 1.142 0.004 . 1 . . . . 24 VAL HG1 . 19985 1 244 . 1 1 24 24 VAL HG21 H 1 1.234 0.004 . 1 . . . . 24 VAL HG2 . 19985 1 245 . 1 1 24 24 VAL HG22 H 1 1.234 0.004 . 1 . . . . 24 VAL HG2 . 19985 1 246 . 1 1 24 24 VAL HG23 H 1 1.234 0.004 . 1 . . . . 24 VAL HG2 . 19985 1 247 . 1 1 24 24 VAL CA C 13 61.690 0.026 . 1 . . . . 24 VAL CA . 19985 1 248 . 1 1 24 24 VAL CB C 13 33.268 0.039 . 1 . . . . 24 VAL CB . 19985 1 249 . 1 1 24 24 VAL CG1 C 13 22.794 0.020 . 2 . . . . 24 VAL CG1 . 19985 1 250 . 1 1 24 24 VAL CG2 C 13 18.546 0.042 . 2 . . . . 24 VAL CG2 . 19985 1 251 . 1 1 24 24 VAL N N 15 112.471 0.000 . 1 . . . . 24 VAL N . 19985 1 252 . 1 1 25 25 LYS H H 1 8.992 0.005 . 1 . . . . 25 LYS HN . 19985 1 253 . 1 1 25 25 LYS HA H 1 4.195 0.004 . 1 . . . . 25 LYS HA . 19985 1 254 . 1 1 25 25 LYS HB2 H 1 2.012 0.006 . 2 . . . . 25 LYS HB2 . 19985 1 255 . 1 1 25 25 LYS HB3 H 1 2.041 0.011 . 2 . . . . 25 LYS HB3 . 19985 1 256 . 1 1 25 25 LYS HG2 H 1 1.494 0.004 . 2 . . . . 25 LYS HG2 . 19985 1 257 . 1 1 25 25 LYS HG3 H 1 1.642 0.003 . 2 . . . . 25 LYS HG3 . 19985 1 258 . 1 1 25 25 LYS HD2 H 1 1.829 0.003 . 2 . . . . 25 LYS HD2 . 19985 1 259 . 1 1 25 25 LYS HE2 H 1 3.071 0.003 . 2 . . . . 25 LYS HE2 . 19985 1 260 . 1 1 25 25 LYS CA C 13 58.763 0.036 . 1 . . . . 25 LYS CA . 19985 1 261 . 1 1 25 25 LYS CB C 13 32.002 0.054 . 1 . . . . 25 LYS CB . 19985 1 262 . 1 1 25 25 LYS CG C 13 24.841 0.049 . 1 . . . . 25 LYS CG . 19985 1 263 . 1 1 25 25 LYS CD C 13 29.499 0.021 . 1 . . . . 25 LYS CD . 19985 1 264 . 1 1 25 25 LYS CE C 13 42.143 0.030 . 1 . . . . 25 LYS CE . 19985 1 265 . 1 1 25 25 LYS N N 15 125.849 0.000 . 1 . . . . 25 LYS N . 19985 1 266 . 1 1 26 26 GLY H H 1 8.942 0.002 . 1 . . . . 26 GLY HN . 19985 1 267 . 1 1 26 26 GLY HA2 H 1 3.573 0.004 . 2 . . . . 26 GLY HA1 . 19985 1 268 . 1 1 26 26 GLY HA3 H 1 4.187 0.004 . 2 . . . . 26 GLY HA2 . 19985 1 269 . 1 1 26 26 GLY CA C 13 45.016 0.006 . 1 . . . . 26 GLY CA . 19985 1 270 . 1 1 26 26 GLY N N 15 115.242 0.000 . 1 . . . . 26 GLY N . 19985 1 271 . 1 1 27 27 GLU H H 1 8.984 0.008 . 1 . . . . 27 GLU HN . 19985 1 272 . 1 1 27 27 GLU HA H 1 4.036 0.012 . 1 . . . . 27 GLU HA . 19985 1 273 . 1 1 27 27 GLU HB2 H 1 2.497 0.013 . 2 . . . . 27 GLU HB2 . 19985 1 274 . 1 1 27 27 GLU HB3 H 1 2.705 0.011 . 2 . . . . 27 GLU HB3 . 19985 1 275 . 1 1 27 27 GLU HG2 H 1 2.636 0.002 . 2 . . . . 27 GLU HG2 . 19985 1 276 . 1 1 27 27 GLU HG3 H 1 2.677 0.003 . 2 . . . . 27 GLU HG3 . 19985 1 277 . 1 1 27 27 GLU CA C 13 57.889 0.020 . 1 . . . . 27 GLU CA . 19985 1 278 . 1 1 27 27 GLU CB C 13 28.410 0.019 . 1 . . . . 27 GLU CB . 19985 1 279 . 1 1 27 27 GLU CG C 13 37.311 0.013 . 1 . . . . 27 GLU CG . 19985 1 280 . 1 1 27 27 GLU N N 15 120.816 0.000 . 1 . . . . 27 GLU N . 19985 1 281 . 1 1 28 28 CYS H H 1 8.550 0.003 . 1 . . . . 28 CYS HN . 19985 1 282 . 1 1 28 28 CYS HA H 1 5.427 0.001 . 1 . . . . 28 CYS HA . 19985 1 283 . 1 1 28 28 CYS HB2 H 1 2.249 0.012 . 2 . . . . 28 CYS HB2 . 19985 1 284 . 1 1 28 28 CYS HB3 H 1 2.376 0.011 . 2 . . . . 28 CYS HB3 . 19985 1 285 . 1 1 28 28 CYS CA C 13 56.369 0.037 . 1 . . . . 28 CYS CA . 19985 1 286 . 1 1 28 28 CYS CB C 13 33.827 0.053 . 1 . . . . 28 CYS CB . 19985 1 287 . 1 1 28 28 CYS N N 15 118.193 0.000 . 1 . . . . 28 CYS N . 19985 1 288 . 1 1 29 29 LYS H H 1 7.571 0.001 . 1 . . . . 29 LYS HN . 19985 1 289 . 1 1 29 29 LYS HA H 1 4.236 0.003 . 1 . . . . 29 LYS HA . 19985 1 290 . 1 1 29 29 LYS HB2 H 1 1.596 0.002 . 2 . . . . 29 LYS HB2 . 19985 1 291 . 1 1 29 29 LYS HB3 H 1 1.835 0.003 . 2 . . . . 29 LYS HB3 . 19985 1 292 . 1 1 29 29 LYS HG2 H 1 0.749 0.001 . 2 . . . . 29 LYS HG2 . 19985 1 293 . 1 1 29 29 LYS HG3 H 1 1.183 0.005 . 2 . . . . 29 LYS HG3 . 19985 1 294 . 1 1 29 29 LYS HD2 H 1 1.494 0.002 . 2 . . . . 29 LYS HD2 . 19985 1 295 . 1 1 29 29 LYS HE2 H 1 2.827 0.003 . 2 . . . . 29 LYS HE2 . 19985 1 296 . 1 1 29 29 LYS HE3 H 1 2.862 0.004 . 2 . . . . 29 LYS HE3 . 19985 1 297 . 1 1 29 29 LYS CA C 13 56.680 0.043 . 1 . . . . 29 LYS CA . 19985 1 298 . 1 1 29 29 LYS CB C 13 30.538 0.052 . 1 . . . . 29 LYS CB . 19985 1 299 . 1 1 29 29 LYS CG C 13 25.345 0.052 . 1 . . . . 29 LYS CG . 19985 1 300 . 1 1 29 29 LYS CD C 13 28.781 0.031 . 1 . . . . 29 LYS CD . 19985 1 301 . 1 1 29 29 LYS CE C 13 41.287 0.013 . 1 . . . . 29 LYS CE . 19985 1 302 . 1 1 29 29 LYS N N 15 112.979 0.000 . 1 . . . . 29 LYS N . 19985 1 303 . 1 1 30 30 ALA H H 1 8.329 0.006 . 1 . . . . 30 ALA HN . 19985 1 304 . 1 1 30 30 ALA HA H 1 4.233 0.003 . 1 . . . . 30 ALA HA . 19985 1 305 . 1 1 30 30 ALA HB1 H 1 2.090 0.001 . 1 . . . . 30 ALA HB . 19985 1 306 . 1 1 30 30 ALA HB2 H 1 2.090 0.001 . 1 . . . . 30 ALA HB . 19985 1 307 . 1 1 30 30 ALA HB3 H 1 2.090 0.001 . 1 . . . . 30 ALA HB . 19985 1 308 . 1 1 30 30 ALA CA C 13 55.347 0.007 . 1 . . . . 30 ALA CA . 19985 1 309 . 1 1 30 30 ALA CB C 13 19.139 0.007 . 1 . . . . 30 ALA CB . 19985 1 310 . 1 1 30 30 ALA N N 15 123.252 0.000 . 1 . . . . 30 ALA N . 19985 1 311 . 1 1 31 31 CYS H H 1 6.384 0.001 . 1 . . . . 31 CYS HN . 19985 1 312 . 1 1 31 31 CYS HA H 1 4.478 0.002 . 1 . . . . 31 CYS HA . 19985 1 313 . 1 1 31 31 CYS HB2 H 1 0.868 0.004 . 2 . . . . 31 CYS HB2 . 19985 1 314 . 1 1 31 31 CYS HB3 H 1 2.335 0.002 . 2 . . . . 31 CYS HB3 . 19985 1 315 . 1 1 31 31 CYS CA C 13 54.651 0.032 . 1 . . . . 31 CYS CA . 19985 1 316 . 1 1 31 31 CYS CB C 13 39.330 0.038 . 1 . . . . 31 CYS CB . 19985 1 317 . 1 1 31 31 CYS N N 15 111.249 0.000 . 1 . . . . 31 CYS N . 19985 1 318 . 1 1 32 32 HIS H H 1 6.920 0.005 . 1 . . . . 32 HIS HN . 19985 1 319 . 1 1 32 32 HIS HA H 1 3.090 0.003 . 1 . . . . 32 HIS HA . 19985 1 320 . 1 1 32 32 HIS HB2 H 1 1.118 0.003 . 2 . . . . 32 HIS HB2 . 19985 1 321 . 1 1 32 32 HIS HB3 H 1 1.368 0.002 . 2 . . . . 32 HIS HB3 . 19985 1 322 . 1 1 32 32 HIS HD1 H 1 8.085 0.002 . 1 . . . . 32 HIS HD1 . 19985 1 323 . 1 1 32 32 HIS HD2 H 1 0.700 0.001 . 1 . . . . 32 HIS HD2 . 19985 1 324 . 1 1 32 32 HIS HE1 H 1 1.536 0.000 . 1 . . . . 32 HIS HE1 . 19985 1 325 . 1 1 32 32 HIS CA C 13 53.752 0.035 . 1 . . . . 32 HIS CA . 19985 1 326 . 1 1 32 32 HIS CB C 13 29.705 0.008 . 1 . . . . 32 HIS CB . 19985 1 327 . 1 1 32 32 HIS N N 15 114.847 0.000 . 1 . . . . 32 HIS N . 19985 1 328 . 1 1 32 32 HIS ND1 N 15 162.481 0.000 . 1 . . . . 32 HIS ND1 . 19985 1 329 . 1 1 33 33 GLU H H 1 7.523 0.002 . 1 . . . . 33 GLU HN . 19985 1 330 . 1 1 33 33 GLU HA H 1 3.674 0.003 . 1 . . . . 33 GLU HA . 19985 1 331 . 1 1 33 33 GLU HB2 H 1 1.635 0.001 . 2 . . . . 33 GLU HB2 . 19985 1 332 . 1 1 33 33 GLU HB3 H 1 1.688 0.004 . 2 . . . . 33 GLU HB3 . 19985 1 333 . 1 1 33 33 GLU HG2 H 1 1.983 0.009 . 2 . . . . 33 GLU HG2 . 19985 1 334 . 1 1 33 33 GLU HG3 H 1 2.020 0.002 . 2 . . . . 33 GLU HG3 . 19985 1 335 . 1 1 33 33 GLU CA C 13 58.299 0.022 . 1 . . . . 33 GLU CA . 19985 1 336 . 1 1 33 33 GLU CB C 13 30.035 0.049 . 1 . . . . 33 GLU CB . 19985 1 337 . 1 1 33 33 GLU CG C 13 36.390 0.024 . 1 . . . . 33 GLU CG . 19985 1 338 . 1 1 33 33 GLU N N 15 117.375 0.000 . 1 . . . . 33 GLU N . 19985 1 339 . 1 1 34 34 THR H H 1 7.005 0.004 . 1 . . . . 34 THR HN . 19985 1 340 . 1 1 34 34 THR HA H 1 4.339 0.004 . 1 . . . . 34 THR HA . 19985 1 341 . 1 1 34 34 THR HB H 1 4.134 0.007 . 1 . . . . 34 THR HB . 19985 1 342 . 1 1 34 34 THR HG21 H 1 0.842 0.005 . 1 . . . . 34 THR HG2 . 19985 1 343 . 1 1 34 34 THR HG22 H 1 0.842 0.005 . 1 . . . . 34 THR HG2 . 19985 1 344 . 1 1 34 34 THR HG23 H 1 0.842 0.005 . 1 . . . . 34 THR HG2 . 19985 1 345 . 1 1 34 34 THR CA C 13 58.593 0.051 . 1 . . . . 34 THR CA . 19985 1 346 . 1 1 34 34 THR CB C 13 72.622 0.044 . 1 . . . . 34 THR CB . 19985 1 347 . 1 1 34 34 THR CG2 C 13 20.785 0.059 . 1 . . . . 34 THR CG . 19985 1 348 . 1 1 34 34 THR N N 15 105.553 0.000 . 1 . . . . 34 THR N . 19985 1 349 . 1 1 35 35 GLU H H 1 8.954 0.007 . 1 . . . . 35 GLU HN . 19985 1 350 . 1 1 35 35 GLU HA H 1 3.565 0.009 . 1 . . . . 35 GLU HA . 19985 1 351 . 1 1 35 35 GLU HB2 H 1 1.953 0.006 . 2 . . . . 35 GLU HB2 . 19985 1 352 . 1 1 35 35 GLU HB3 H 1 2.015 0.002 . 2 . . . . 35 GLU HB3 . 19985 1 353 . 1 1 35 35 GLU HG2 H 1 2.195 0.004 . 2 . . . . 35 GLU HG2 . 19985 1 354 . 1 1 35 35 GLU HG3 H 1 2.262 0.010 . 2 . . . . 35 GLU HG3 . 19985 1 355 . 1 1 35 35 GLU CA C 13 58.002 0.011 . 1 . . . . 35 GLU CA . 19985 1 356 . 1 1 35 35 GLU CB C 13 28.600 0.012 . 1 . . . . 35 GLU CB . 19985 1 357 . 1 1 35 35 GLU CG C 13 36.322 0.006 . 1 . . . . 35 GLU CG . 19985 1 358 . 1 1 35 35 GLU N N 15 117.146 0.000 . 1 . . . . 35 GLU N . 19985 1 359 . 1 1 36 36 ALA H H 1 7.292 0.002 . 1 . . . . 36 ALA HN . 19985 1 360 . 1 1 36 36 ALA HA H 1 4.181 0.005 . 1 . . . . 36 ALA HA . 19985 1 361 . 1 1 36 36 ALA HB1 H 1 1.070 0.008 . 1 . . . . 36 ALA HB . 19985 1 362 . 1 1 36 36 ALA HB2 H 1 1.070 0.008 . 1 . . . . 36 ALA HB . 19985 1 363 . 1 1 36 36 ALA HB3 H 1 1.070 0.008 . 1 . . . . 36 ALA HB . 19985 1 364 . 1 1 36 36 ALA CA C 13 51.792 0.018 . 1 . . . . 36 ALA CA . 19985 1 365 . 1 1 36 36 ALA CB C 13 19.052 0.030 . 1 . . . . 36 ALA CB . 19985 1 366 . 1 1 36 36 ALA N N 15 117.895 0.000 . 1 . . . . 36 ALA N . 19985 1 367 . 1 1 37 37 GLY H H 1 6.274 0.010 . 1 . . . . 37 GLY HN . 19985 1 368 . 1 1 37 37 GLY HA2 H 1 -0.837 0.031 . 2 . . . . 37 GLY HA1 . 19985 1 369 . 1 1 37 37 GLY HA3 H 1 1.500 0.025 . 2 . . . . 37 GLY HA2 . 19985 1 370 . 1 1 37 37 GLY CA C 13 42.233 0.033 . 1 . . . . 37 GLY CA . 19985 1 371 . 1 1 37 37 GLY N N 15 104.054 0.000 . 1 . . . . 37 GLY N . 19985 1 372 . 1 1 38 38 GLY H H 1 3.770 0.007 . 1 . . . . 38 GLY HN . 19985 1 373 . 1 1 38 38 GLY HA2 H 1 3.314 0.004 . 2 . . . . 38 GLY HA1 . 19985 1 374 . 1 1 38 38 GLY HA3 H 1 3.886 0.008 . 2 . . . . 38 GLY HA2 . 19985 1 375 . 1 1 38 38 GLY CA C 13 43.144 0.006 . 1 . . . . 38 GLY CA . 19985 1 376 . 1 1 38 38 GLY N N 15 108.644 0.000 . 1 . . . . 38 GLY N . 19985 1 377 . 1 1 39 39 LYS H H 1 7.629 0.002 . 1 . . . . 39 LYS HN . 19985 1 378 . 1 1 39 39 LYS HA H 1 3.897 0.005 . 1 . . . . 39 LYS HA . 19985 1 379 . 1 1 39 39 LYS HB2 H 1 1.525 0.004 . 2 . . . . 39 LYS HB2 . 19985 1 380 . 1 1 39 39 LYS HG2 H 1 1.438 0.004 . 2 . . . . 39 LYS HG2 . 19985 1 381 . 1 1 39 39 LYS HG3 H 1 1.477 0.003 . 2 . . . . 39 LYS HG3 . 19985 1 382 . 1 1 39 39 LYS HD2 H 1 1.746 0.005 . 2 . . . . 39 LYS HD2 . 19985 1 383 . 1 1 39 39 LYS HE2 H 1 3.086 0.002 . 2 . . . . 39 LYS HE2 . 19985 1 384 . 1 1 39 39 LYS CA C 13 55.973 0.041 . 1 . . . . 39 LYS CA . 19985 1 385 . 1 1 39 39 LYS CB C 13 31.812 0.016 . 1 . . . . 39 LYS CB . 19985 1 386 . 1 1 39 39 LYS CG C 13 24.299 0.011 . 1 . . . . 39 LYS CG . 19985 1 387 . 1 1 39 39 LYS CD C 13 27.967 0.015 . 1 . . . . 39 LYS CD . 19985 1 388 . 1 1 39 39 LYS CE C 13 42.035 0.058 . 1 . . . . 39 LYS CE . 19985 1 389 . 1 1 39 39 LYS N N 15 114.784 0.000 . 1 . . . . 39 LYS N . 19985 1 390 . 1 1 40 40 ILE H H 1 9.680 0.008 . 1 . . . . 40 ILE HN . 19985 1 391 . 1 1 40 40 ILE HA H 1 3.404 0.003 . 1 . . . . 40 ILE HA . 19985 1 392 . 1 1 40 40 ILE HB H 1 0.943 0.009 . 1 . . . . 40 ILE HB . 19985 1 393 . 1 1 40 40 ILE HG12 H 1 -0.648 0.001 . 1 . . . . 40 ILE HG12 . 19985 1 394 . 1 1 40 40 ILE HG13 H 1 0.383 0.003 . 1 . . . . 40 ILE HG13 . 19985 1 395 . 1 1 40 40 ILE HG21 H 1 -0.434 0.006 . 1 . . . . 40 ILE HG2 . 19985 1 396 . 1 1 40 40 ILE HG22 H 1 -0.434 0.006 . 1 . . . . 40 ILE HG2 . 19985 1 397 . 1 1 40 40 ILE HG23 H 1 -0.434 0.006 . 1 . . . . 40 ILE HG2 . 19985 1 398 . 1 1 40 40 ILE HD11 H 1 -1.064 0.002 . 1 . . . . 40 ILE HD1 . 19985 1 399 . 1 1 40 40 ILE HD12 H 1 -1.064 0.002 . 1 . . . . 40 ILE HD1 . 19985 1 400 . 1 1 40 40 ILE HD13 H 1 -1.064 0.002 . 1 . . . . 40 ILE HD1 . 19985 1 401 . 1 1 40 40 ILE CA C 13 60.927 0.036 . 1 . . . . 40 ILE CA . 19985 1 402 . 1 1 40 40 ILE CB C 13 38.578 0.066 . 1 . . . . 40 ILE CB . 19985 1 403 . 1 1 40 40 ILE CG1 C 13 27.883 0.052 . 1 . . . . 40 ILE CG1 . 19985 1 404 . 1 1 40 40 ILE CG2 C 13 15.048 0.034 . 1 . . . . 40 ILE CG2 . 19985 1 405 . 1 1 40 40 ILE CD1 C 13 11.800 0.024 . 1 . . . . 40 ILE CD1 . 19985 1 406 . 1 1 40 40 ILE N N 15 129.365 0.000 . 1 . . . . 40 ILE N . 19985 1 407 . 1 1 41 41 ALA H H 1 8.426 0.005 . 1 . . . . 41 ALA HN . 19985 1 408 . 1 1 41 41 ALA HA H 1 3.830 0.005 . 1 . . . . 41 ALA HA . 19985 1 409 . 1 1 41 41 ALA HB1 H 1 1.128 0.001 . 1 . . . . 41 ALA HB . 19985 1 410 . 1 1 41 41 ALA HB2 H 1 1.128 0.001 . 1 . . . . 41 ALA HB . 19985 1 411 . 1 1 41 41 ALA HB3 H 1 1.128 0.001 . 1 . . . . 41 ALA HB . 19985 1 412 . 1 1 41 41 ALA CA C 13 53.980 0.029 . 1 . . . . 41 ALA CA . 19985 1 413 . 1 1 41 41 ALA CB C 13 17.817 0.045 . 1 . . . . 41 ALA CB . 19985 1 414 . 1 1 41 41 ALA N N 15 133.233 0.000 . 1 . . . . 41 ALA N . 19985 1 415 . 1 1 42 42 GLY H H 1 8.349 0.004 . 1 . . . . 42 GLY HN . 19985 1 416 . 1 1 42 42 GLY HA2 H 1 3.501 0.002 . 2 . . . . 42 GLY HA1 . 19985 1 417 . 1 1 42 42 GLY HA3 H 1 3.758 0.003 . 2 . . . . 42 GLY HA2 . 19985 1 418 . 1 1 42 42 GLY CA C 13 44.821 0.030 . 1 . . . . 42 GLY CA . 19985 1 419 . 1 1 42 42 GLY N N 15 107.063 0.000 . 1 . . . . 42 GLY N . 19985 1 420 . 1 1 43 43 MET H H 1 6.984 0.005 . 1 . . . . 43 MET HN . 19985 1 421 . 1 1 43 43 MET HA H 1 3.869 0.010 . 1 . . . . 43 MET HA . 19985 1 422 . 1 1 43 43 MET HB2 H 1 1.882 0.002 . 2 . . . . 43 MET HB2 . 19985 1 423 . 1 1 43 43 MET HB3 H 1 2.009 0.006 . 2 . . . . 43 MET HB3 . 19985 1 424 . 1 1 43 43 MET HG2 H 1 2.726 0.010 . 2 . . . . 43 MET HG2 . 19985 1 425 . 1 1 43 43 MET HG3 H 1 2.846 0.034 . 2 . . . . 43 MET HG3 . 19985 1 426 . 1 1 43 43 MET HE1 H 1 2.171 0.001 . 1 . . . . 43 MET HE . 19985 1 427 . 1 1 43 43 MET HE2 H 1 2.171 0.001 . 1 . . . . 43 MET HE . 19985 1 428 . 1 1 43 43 MET HE3 H 1 2.171 0.001 . 1 . . . . 43 MET HE . 19985 1 429 . 1 1 43 43 MET CA C 13 56.302 0.033 . 1 . . . . 43 MET CA . 19985 1 430 . 1 1 43 43 MET CB C 13 30.045 0.011 . 1 . . . . 43 MET CB . 19985 1 431 . 1 1 43 43 MET CG C 13 32.086 0.038 . 1 . . . . 43 MET CG . 19985 1 432 . 1 1 43 43 MET CE C 13 18.015 0.005 . 1 . . . . 43 MET CE . 19985 1 433 . 1 1 43 43 MET N N 15 118.113 0.000 . 1 . . . . 43 MET N . 19985 1 434 . 1 1 44 44 GLY H H 1 7.653 0.004 . 1 . . . . 44 GLY HN . 19985 1 435 . 1 1 44 44 GLY HA2 H 1 4.517 0.002 . 2 . . . . 44 GLY HA1 . 19985 1 436 . 1 1 44 44 GLY HA3 H 1 4.505 0.003 . 2 . . . . 44 GLY HA2 . 19985 1 437 . 1 1 44 44 GLY CA C 13 44.499 0.001 . 1 . . . . 44 GLY CA . 19985 1 438 . 1 1 44 44 GLY N N 15 113.989 0.000 . 1 . . . . 44 GLY N . 19985 1 439 . 1 1 45 45 LYS H H 1 8.998 0.009 . 1 . . . . 45 LYS HN . 19985 1 440 . 1 1 45 45 LYS HA H 1 2.562 0.002 . 1 . . . . 45 LYS HA . 19985 1 441 . 1 1 45 45 LYS HB2 H 1 1.333 0.004 . 2 . . . . 45 LYS HB2 . 19985 1 442 . 1 1 45 45 LYS HB3 H 1 1.748 0.009 . 2 . . . . 45 LYS HB3 . 19985 1 443 . 1 1 45 45 LYS HG2 H 1 -1.654 0.003 . 2 . . . . 45 LYS HG2 . 19985 1 444 . 1 1 45 45 LYS HG3 H 1 -0.821 0.004 . 2 . . . . 45 LYS HG3 . 19985 1 445 . 1 1 45 45 LYS HD2 H 1 1.103 0.003 . 2 . . . . 45 LYS HD2 . 19985 1 446 . 1 1 45 45 LYS HD3 H 1 1.144 0.010 . 2 . . . . 45 LYS HD3 . 19985 1 447 . 1 1 45 45 LYS HE2 H 1 2.176 0.005 . 2 . . . . 45 LYS HE2 . 19985 1 448 . 1 1 45 45 LYS HE3 H 1 2.307 0.002 . 2 . . . . 45 LYS HE3 . 19985 1 449 . 1 1 45 45 LYS CA C 13 59.450 0.044 . 1 . . . . 45 LYS CA . 19985 1 450 . 1 1 45 45 LYS CB C 13 33.285 0.036 . 1 . . . . 45 LYS CB . 19985 1 451 . 1 1 45 45 LYS CG C 13 22.519 0.026 . 1 . . . . 45 LYS CG . 19985 1 452 . 1 1 45 45 LYS CD C 13 29.319 0.043 . 1 . . . . 45 LYS CD . 19985 1 453 . 1 1 45 45 LYS CE C 13 41.748 0.059 . 1 . . . . 45 LYS CE . 19985 1 454 . 1 1 45 45 LYS N N 15 121.952 0.000 . 1 . . . . 45 LYS N . 19985 1 455 . 1 1 46 46 ASP H H 1 7.782 0.001 . 1 . . . . 46 ASP HN . 19985 1 456 . 1 1 46 46 ASP HA H 1 3.423 0.004 . 1 . . . . 46 ASP HA . 19985 1 457 . 1 1 46 46 ASP HB2 H 1 2.237 0.005 . 2 . . . . 46 ASP HB2 . 19985 1 458 . 1 1 46 46 ASP HB3 H 1 2.267 0.003 . 2 . . . . 46 ASP HB3 . 19985 1 459 . 1 1 46 46 ASP CA C 13 57.057 0.041 . 1 . . . . 46 ASP CA . 19985 1 460 . 1 1 46 46 ASP CB C 13 39.604 0.016 . 1 . . . . 46 ASP CB . 19985 1 461 . 1 1 46 46 ASP N N 15 115.518 0.000 . 1 . . . . 46 ASP N . 19985 1 462 . 1 1 47 47 TRP H H 1 8.256 0.010 . 1 . . . . 47 TRP HN . 19985 1 463 . 1 1 47 47 TRP HA H 1 3.677 0.005 . 1 . . . . 47 TRP HA . 19985 1 464 . 1 1 47 47 TRP HB2 H 1 3.169 0.003 . 2 . . . . 47 TRP HB2 . 19985 1 465 . 1 1 47 47 TRP HB3 H 1 3.185 0.002 . 2 . . . . 47 TRP HB3 . 19985 1 466 . 1 1 47 47 TRP HD1 H 1 7.011 0.002 . 1 . . . . 47 TRP HD1 . 19985 1 467 . 1 1 47 47 TRP HE1 H 1 9.874 0.001 . 1 . . . . 47 TRP HE1 . 19985 1 468 . 1 1 47 47 TRP HE3 H 1 7.542 0.001 . 1 . . . . 47 TRP HE3 . 19985 1 469 . 1 1 47 47 TRP HZ2 H 1 7.555 0.002 . 1 . . . . 47 TRP HZ2 . 19985 1 470 . 1 1 47 47 TRP HZ3 H 1 7.544 0.002 . 1 . . . . 47 TRP HZ3 . 19985 1 471 . 1 1 47 47 TRP HH2 H 1 7.399 0.002 . 1 . . . . 47 TRP HH2 . 19985 1 472 . 1 1 47 47 TRP CA C 13 61.948 0.026 . 1 . . . . 47 TRP CA . 19985 1 473 . 1 1 47 47 TRP CB C 13 30.949 0.031 . 1 . . . . 47 TRP CB . 19985 1 474 . 1 1 47 47 TRP N N 15 120.819 0.000 . 1 . . . . 47 TRP N . 19985 1 475 . 1 1 47 47 TRP NE1 N 15 129.578 0.000 . 1 . . . . 47 TRP NE1 . 19985 1 476 . 1 1 48 48 ALA H H 1 8.634 0.009 . 1 . . . . 48 ALA HN . 19985 1 477 . 1 1 48 48 ALA HA H 1 4.373 0.008 . 1 . . . . 48 ALA HA . 19985 1 478 . 1 1 48 48 ALA HB1 H 1 1.421 0.001 . 1 . . . . 48 ALA HB . 19985 1 479 . 1 1 48 48 ALA HB2 H 1 1.421 0.001 . 1 . . . . 48 ALA HB . 19985 1 480 . 1 1 48 48 ALA HB3 H 1 1.421 0.001 . 1 . . . . 48 ALA HB . 19985 1 481 . 1 1 48 48 ALA CA C 13 55.098 0.007 . 1 . . . . 48 ALA CA . 19985 1 482 . 1 1 48 48 ALA CB C 13 19.379 0.001 . 1 . . . . 48 ALA CB . 19985 1 483 . 1 1 48 48 ALA N N 15 122.734 0.000 . 1 . . . . 48 ALA N . 19985 1 484 . 1 1 49 49 HIS H H 1 7.388 0.002 . 1 . . . . 49 HIS HN . 19985 1 485 . 1 1 49 49 HIS HA H 1 2.788 0.002 . 1 . . . . 49 HIS HA . 19985 1 486 . 1 1 49 49 HIS HB2 H 1 1.336 0.002 . 2 . . . . 49 HIS HB2 . 19985 1 487 . 1 1 49 49 HIS HB3 H 1 1.465 0.007 . 2 . . . . 49 HIS HB3 . 19985 1 488 . 1 1 49 49 HIS HD1 H 1 9.387 0.002 . 1 . . . . 49 HIS HD1 . 19985 1 489 . 1 1 49 49 HIS HD2 H 1 0.693 0.001 . 1 . . . . 49 HIS HD2 . 19985 1 490 . 1 1 49 49 HIS HE1 H 1 1.156 0.003 . 1 . . . . 49 HIS HE1 . 19985 1 491 . 1 1 49 49 HIS CA C 13 54.830 0.036 . 1 . . . . 49 HIS CA . 19985 1 492 . 1 1 49 49 HIS CB C 13 26.166 0.007 . 1 . . . . 49 HIS CB . 19985 1 493 . 1 1 49 49 HIS N N 15 116.114 0.000 . 1 . . . . 49 HIS N . 19985 1 494 . 1 1 49 49 HIS ND1 N 15 164.578 0.000 . 1 . . . . 49 HIS ND1 . 19985 1 495 . 1 1 50 50 LYS H H 1 6.685 0.004 . 1 . . . . 50 LYS HN . 19985 1 496 . 1 1 50 50 LYS HA H 1 3.575 0.004 . 1 . . . . 50 LYS HA . 19985 1 497 . 1 1 50 50 LYS HB2 H 1 1.369 0.005 . 2 . . . . 50 LYS HB2 . 19985 1 498 . 1 1 50 50 LYS HG2 H 1 0.879 0.004 . 2 . . . . 50 LYS HG2 . 19985 1 499 . 1 1 50 50 LYS HG3 H 1 1.010 0.003 . 2 . . . . 50 LYS HG3 . 19985 1 500 . 1 1 50 50 LYS HD2 H 1 1.250 0.003 . 2 . . . . 50 LYS HD2 . 19985 1 501 . 1 1 50 50 LYS HD3 H 1 1.312 0.002 . 2 . . . . 50 LYS HD3 . 19985 1 502 . 1 1 50 50 LYS HE2 H 1 2.616 0.000 . 2 . . . . 50 LYS HE2 . 19985 1 503 . 1 1 50 50 LYS CA C 13 58.511 0.019 . 1 . . . . 50 LYS CA . 19985 1 504 . 1 1 50 50 LYS CB C 13 32.636 0.051 . 1 . . . . 50 LYS CB . 19985 1 505 . 1 1 50 50 LYS CG C 13 24.306 0.020 . 1 . . . . 50 LYS CG . 19985 1 506 . 1 1 50 50 LYS CD C 13 28.846 0.022 . 1 . . . . 50 LYS CD . 19985 1 507 . 1 1 50 50 LYS CE C 13 41.815 0.018 . 1 . . . . 50 LYS CE . 19985 1 508 . 1 1 50 50 LYS N N 15 117.701 0.000 . 1 . . . . 50 LYS N . 19985 1 509 . 1 1 51 51 THR H H 1 7.993 0.005 . 1 . . . . 51 THR HN . 19985 1 510 . 1 1 51 51 THR HA H 1 3.545 0.003 . 1 . . . . 51 THR HA . 19985 1 511 . 1 1 51 51 THR HB H 1 3.120 0.005 . 1 . . . . 51 THR HB . 19985 1 512 . 1 1 51 51 THR HG21 H 1 1.249 0.002 . 1 . . . . 51 THR HG2 . 19985 1 513 . 1 1 51 51 THR HG22 H 1 1.249 0.002 . 1 . . . . 51 THR HG2 . 19985 1 514 . 1 1 51 51 THR HG23 H 1 1.249 0.002 . 1 . . . . 51 THR HG2 . 19985 1 515 . 1 1 51 51 THR CA C 13 66.495 0.037 . 1 . . . . 51 THR CA . 19985 1 516 . 1 1 51 51 THR CB C 13 69.562 0.050 . 1 . . . . 51 THR CB . 19985 1 517 . 1 1 51 51 THR CG2 C 13 21.319 0.028 . 1 . . . . 51 THR CG . 19985 1 518 . 1 1 51 51 THR N N 15 116.141 0.000 . 1 . . . . 51 THR N . 19985 1 519 . 1 1 52 52 CYS H H 1 8.435 0.004 . 1 . . . . 52 CYS HN . 19985 1 520 . 1 1 52 52 CYS HA H 1 4.250 0.005 . 1 . . . . 52 CYS HA . 19985 1 521 . 1 1 52 52 CYS HB2 H 1 2.241 0.004 . 2 . . . . 52 CYS HB2 . 19985 1 522 . 1 1 52 52 CYS HB3 H 1 2.913 0.005 . 2 . . . . 52 CYS HB3 . 19985 1 523 . 1 1 52 52 CYS CA C 13 58.434 0.017 . 1 . . . . 52 CYS CA . 19985 1 524 . 1 1 52 52 CYS CB C 13 35.211 0.017 . 1 . . . . 52 CYS CB . 19985 1 525 . 1 1 52 52 CYS N N 15 121.683 0.000 . 1 . . . . 52 CYS N . 19985 1 526 . 1 1 53 53 THR H H 1 6.220 0.002 . 1 . . . . 53 THR HN . 19985 1 527 . 1 1 53 53 THR HA H 1 2.424 0.002 . 1 . . . . 53 THR HA . 19985 1 528 . 1 1 53 53 THR HB H 1 3.516 0.002 . 1 . . . . 53 THR HB . 19985 1 529 . 1 1 53 53 THR HG21 H 1 0.684 0.007 . 1 . . . . 53 THR HG2 . 19985 1 530 . 1 1 53 53 THR HG22 H 1 0.684 0.007 . 1 . . . . 53 THR HG2 . 19985 1 531 . 1 1 53 53 THR HG23 H 1 0.684 0.007 . 1 . . . . 53 THR HG2 . 19985 1 532 . 1 1 53 53 THR CA C 13 64.655 0.008 . 1 . . . . 53 THR CA . 19985 1 533 . 1 1 53 53 THR CB C 13 66.186 0.038 . 1 . . . . 53 THR CB . 19985 1 534 . 1 1 53 53 THR CG2 C 13 23.398 0.010 . 1 . . . . 53 THR CG . 19985 1 535 . 1 1 53 53 THR N N 15 107.825 0.000 . 1 . . . . 53 THR N . 19985 1 536 . 1 1 54 54 GLY H H 1 6.072 0.003 . 1 . . . . 54 GLY HN . 19985 1 537 . 1 1 54 54 GLY HA2 H 1 3.234 0.001 . 2 . . . . 54 GLY HA1 . 19985 1 538 . 1 1 54 54 GLY HA3 H 1 3.630 0.004 . 2 . . . . 54 GLY HA2 . 19985 1 539 . 1 1 54 54 GLY CA C 13 46.852 0.002 . 1 . . . . 54 GLY CA . 19985 1 540 . 1 1 54 54 GLY N N 15 103.435 0.000 . 1 . . . . 54 GLY N . 19985 1 541 . 1 1 55 55 CYS H H 1 6.666 0.001 . 1 . . . . 55 CYS HN . 19985 1 542 . 1 1 55 55 CYS HA H 1 4.295 0.003 . 1 . . . . 55 CYS HA . 19985 1 543 . 1 1 55 55 CYS HB2 H 1 2.323 0.001 . 2 . . . . 55 CYS HB2 . 19985 1 544 . 1 1 55 55 CYS HB3 H 1 3.611 0.005 . 2 . . . . 55 CYS HB3 . 19985 1 545 . 1 1 55 55 CYS CA C 13 58.012 0.043 . 1 . . . . 55 CYS CA . 19985 1 546 . 1 1 55 55 CYS CB C 13 28.956 0.016 . 1 . . . . 55 CYS CB . 19985 1 547 . 1 1 55 55 CYS N N 15 121.360 0.000 . 1 . . . . 55 CYS N . 19985 1 548 . 1 1 56 56 HIS H H 1 5.942 0.002 . 1 . . . . 56 HIS HN . 19985 1 549 . 1 1 56 56 HIS HA H 1 3.600 0.002 . 1 . . . . 56 HIS HA . 19985 1 550 . 1 1 56 56 HIS HB2 H 1 1.260 0.003 . 2 . . . . 56 HIS HB2 . 19985 1 551 . 1 1 56 56 HIS HD1 H 1 9.362 0.001 . 1 . . . . 56 HIS HD1 . 19985 1 552 . 1 1 56 56 HIS HD2 H 1 0.943 0.003 . 1 . . . . 56 HIS HD2 . 19985 1 553 . 1 1 56 56 HIS HE1 H 1 1.420 0.001 . 1 . . . . 56 HIS HE1 . 19985 1 554 . 1 1 56 56 HIS CA C 13 55.383 0.043 . 1 . . . . 56 HIS CA . 19985 1 555 . 1 1 56 56 HIS CB C 13 27.674 0.034 . 1 . . . . 56 HIS CB . 19985 1 556 . 1 1 56 56 HIS N N 15 116.965 0.000 . 1 . . . . 56 HIS N . 19985 1 557 . 1 1 56 56 HIS ND1 N 15 164.673 0.000 . 1 . . . . 56 HIS ND1 . 19985 1 558 . 1 1 57 57 LYS H H 1 7.905 0.003 . 1 . . . . 57 LYS HN . 19985 1 559 . 1 1 57 57 LYS HA H 1 3.535 0.003 . 1 . . . . 57 LYS HA . 19985 1 560 . 1 1 57 57 LYS HB2 H 1 1.471 0.002 . 2 . . . . 57 LYS HB2 . 19985 1 561 . 1 1 57 57 LYS HB3 H 1 1.528 0.004 . 2 . . . . 57 LYS HB3 . 19985 1 562 . 1 1 57 57 LYS HG2 H 1 1.092 0.006 . 2 . . . . 57 LYS HG2 . 19985 1 563 . 1 1 57 57 LYS HG3 H 1 1.198 0.003 . 2 . . . . 57 LYS HG3 . 19985 1 564 . 1 1 57 57 LYS HD2 H 1 1.326 0.003 . 2 . . . . 57 LYS HD2 . 19985 1 565 . 1 1 57 57 LYS HE2 H 1 2.607 0.006 . 2 . . . . 57 LYS HE2 . 19985 1 566 . 1 1 57 57 LYS CA C 13 59.268 0.039 . 1 . . . . 57 LYS CA . 19985 1 567 . 1 1 57 57 LYS CB C 13 32.070 0.027 . 1 . . . . 57 LYS CB . 19985 1 568 . 1 1 57 57 LYS CG C 13 25.694 0.011 . 1 . . . . 57 LYS CG . 19985 1 569 . 1 1 57 57 LYS CD C 13 29.070 0.029 . 1 . . . . 57 LYS CD . 19985 1 570 . 1 1 57 57 LYS CE C 13 41.662 0.014 . 1 . . . . 57 LYS CE . 19985 1 571 . 1 1 57 57 LYS N N 15 117.676 0.000 . 1 . . . . 57 LYS N . 19985 1 572 . 1 1 58 58 GLU H H 1 7.453 0.001 . 1 . . . . 58 GLU HN . 19985 1 573 . 1 1 58 58 GLU HA H 1 3.876 0.003 . 1 . . . . 58 GLU HA . 19985 1 574 . 1 1 58 58 GLU HB2 H 1 2.055 0.004 . 2 . . . . 58 GLU HB2 . 19985 1 575 . 1 1 58 58 GLU HB3 H 1 2.069 0.001 . 2 . . . . 58 GLU HB3 . 19985 1 576 . 1 1 58 58 GLU HG2 H 1 2.201 0.002 . 2 . . . . 58 GLU HG2 . 19985 1 577 . 1 1 58 58 GLU HG3 H 1 2.247 0.007 . 2 . . . . 58 GLU HG3 . 19985 1 578 . 1 1 58 58 GLU CA C 13 59.185 0.032 . 1 . . . . 58 GLU CA . 19985 1 579 . 1 1 58 58 GLU CB C 13 29.690 0.058 . 1 . . . . 58 GLU CB . 19985 1 580 . 1 1 58 58 GLU CG C 13 36.078 0.004 . 1 . . . . 58 GLU CG . 19985 1 581 . 1 1 58 58 GLU N N 15 120.436 0.000 . 1 . . . . 58 GLU N . 19985 1 582 . 1 1 59 59 MET H H 1 8.741 0.002 . 1 . . . . 59 MET HN . 19985 1 583 . 1 1 59 59 MET HA H 1 4.417 0.005 . 1 . . . . 59 MET HA . 19985 1 584 . 1 1 59 59 MET HB2 H 1 2.967 0.005 . 2 . . . . 59 MET HB2 . 19985 1 585 . 1 1 59 59 MET HB3 H 1 3.350 0.008 . 2 . . . . 59 MET HB3 . 19985 1 586 . 1 1 59 59 MET HG2 H 1 2.269 0.004 . 2 . . . . 59 MET HG2 . 19985 1 587 . 1 1 59 59 MET HE1 H 1 2.494 0.004 . 1 . . . . 59 MET HE . 19985 1 588 . 1 1 59 59 MET HE2 H 1 2.494 0.004 . 1 . . . . 59 MET HE . 19985 1 589 . 1 1 59 59 MET HE3 H 1 2.494 0.004 . 1 . . . . 59 MET HE . 19985 1 590 . 1 1 59 59 MET CA C 13 56.299 0.012 . 1 . . . . 59 MET CA . 19985 1 591 . 1 1 59 59 MET CB C 13 33.875 0.013 . 1 . . . . 59 MET CB . 19985 1 592 . 1 1 59 59 MET CG C 13 32.192 0.036 . 1 . . . . 59 MET CG . 19985 1 593 . 1 1 59 59 MET CE C 13 17.304 0.001 . 1 . . . . 59 MET CE . 19985 1 594 . 1 1 59 59 MET N N 15 114.243 0.000 . 1 . . . . 59 MET N . 19985 1 595 . 1 1 60 60 GLY H H 1 7.670 0.003 . 1 . . . . 60 GLY HN . 19985 1 596 . 1 1 60 60 GLY HA2 H 1 3.569 0.005 . 2 . . . . 60 GLY HA1 . 19985 1 597 . 1 1 60 60 GLY HA3 H 1 3.891 0.006 . 2 . . . . 60 GLY HA2 . 19985 1 598 . 1 1 60 60 GLY CA C 13 45.969 0.003 . 1 . . . . 60 GLY CA . 19985 1 599 . 1 1 60 60 GLY N N 15 107.946 0.000 . 1 . . . . 60 GLY N . 19985 1 600 . 1 1 61 61 LYS H H 1 7.340 0.003 . 1 . . . . 61 LYS HN . 19985 1 601 . 1 1 61 61 LYS HA H 1 4.262 0.003 . 1 . . . . 61 LYS HA . 19985 1 602 . 1 1 61 61 LYS HB2 H 1 1.621 0.005 . 2 . . . . 61 LYS HB2 . 19985 1 603 . 1 1 61 61 LYS HB3 H 1 2.022 0.003 . 2 . . . . 61 LYS HB3 . 19985 1 604 . 1 1 61 61 LYS HG2 H 1 1.477 0.002 . 2 . . . . 61 LYS HG2 . 19985 1 605 . 1 1 61 61 LYS HG3 H 1 1.520 0.001 . 2 . . . . 61 LYS HG3 . 19985 1 606 . 1 1 61 61 LYS HD2 H 1 1.926 0.005 . 2 . . . . 61 LYS HD2 . 19985 1 607 . 1 1 61 61 LYS HE2 H 1 3.156 0.002 . 2 . . . . 61 LYS HE2 . 19985 1 608 . 1 1 61 61 LYS CA C 13 54.979 0.030 . 1 . . . . 61 LYS CA . 19985 1 609 . 1 1 61 61 LYS CB C 13 37.152 0.061 . 1 . . . . 61 LYS CB . 19985 1 610 . 1 1 61 61 LYS CG C 13 24.723 0.036 . 1 . . . . 61 LYS CG . 19985 1 611 . 1 1 61 61 LYS CD C 13 29.701 0.032 . 1 . . . . 61 LYS CD . 19985 1 612 . 1 1 61 61 LYS CE C 13 42.449 0.023 . 1 . . . . 61 LYS CE . 19985 1 613 . 1 1 61 61 LYS N N 15 118.813 0.000 . 1 . . . . 61 LYS N . 19985 1 614 . 1 1 62 62 GLY H H 1 7.434 0.002 . 1 . . . . 62 GLY HN . 19985 1 615 . 1 1 62 62 GLY HA2 H 1 1.161 0.007 . 2 . . . . 62 GLY HA1 . 19985 1 616 . 1 1 62 62 GLY HA3 H 1 2.519 0.004 . 2 . . . . 62 GLY HA2 . 19985 1 617 . 1 1 62 62 GLY CA C 13 42.120 0.007 . 1 . . . . 62 GLY CA . 19985 1 618 . 1 1 62 62 GLY N N 15 104.046 0.000 . 1 . . . . 62 GLY N . 19985 1 619 . 1 1 63 63 PRO HA H 1 3.872 0.004 . 1 . . . . 63 PRO HA . 19985 1 620 . 1 1 63 63 PRO HB2 H 1 1.854 0.002 . 2 . . . . 63 PRO HB2 . 19985 1 621 . 1 1 63 63 PRO HB3 H 1 1.891 0.003 . 2 . . . . 63 PRO HB3 . 19985 1 622 . 1 1 63 63 PRO HG2 H 1 0.959 0.007 . 2 . . . . 63 PRO HG2 . 19985 1 623 . 1 1 63 63 PRO HG3 H 1 1.784 0.001 . 2 . . . . 63 PRO HG3 . 19985 1 624 . 1 1 63 63 PRO HD2 H 1 -0.701 0.004 . 2 . . . . 63 PRO HD2 . 19985 1 625 . 1 1 63 63 PRO HD3 H 1 2.432 0.002 . 2 . . . . 63 PRO HD3 . 19985 1 626 . 1 1 63 63 PRO CA C 13 62.708 0.011 . 1 . . . . 63 PRO CA . 19985 1 627 . 1 1 63 63 PRO CB C 13 34.127 0.025 . 1 . . . . 63 PRO CB . 19985 1 628 . 1 1 63 63 PRO CG C 13 28.915 0.008 . 1 . . . . 63 PRO CG . 19985 1 629 . 1 1 63 63 PRO CD C 13 48.392 0.067 . 1 . . . . 63 PRO CD . 19985 1 630 . 1 1 64 64 THR H H 1 8.174 0.002 . 1 . . . . 64 THR HN . 19985 1 631 . 1 1 64 64 THR HA H 1 4.333 0.003 . 1 . . . . 64 THR HA . 19985 1 632 . 1 1 64 64 THR HB H 1 3.988 0.004 . 1 . . . . 64 THR HB . 19985 1 633 . 1 1 64 64 THR HG21 H 1 0.564 0.002 . 1 . . . . 64 THR HG2 . 19985 1 634 . 1 1 64 64 THR HG22 H 1 0.564 0.002 . 1 . . . . 64 THR HG2 . 19985 1 635 . 1 1 64 64 THR HG23 H 1 0.564 0.002 . 1 . . . . 64 THR HG2 . 19985 1 636 . 1 1 64 64 THR CA C 13 61.512 0.039 . 1 . . . . 64 THR CA . 19985 1 637 . 1 1 64 64 THR CB C 13 70.650 0.013 . 1 . . . . 64 THR CB . 19985 1 638 . 1 1 64 64 THR CG2 C 13 21.647 0.022 . 1 . . . . 64 THR CG . 19985 1 639 . 1 1 64 64 THR N N 15 108.442 0.000 . 1 . . . . 64 THR N . 19985 1 640 . 1 1 65 65 LYS H H 1 8.344 0.002 . 1 . . . . 65 LYS HN . 19985 1 641 . 1 1 65 65 LYS HA H 1 5.016 0.002 . 1 . . . . 65 LYS HA . 19985 1 642 . 1 1 65 65 LYS HB2 H 1 1.593 0.007 . 2 . . . . 65 LYS HB2 . 19985 1 643 . 1 1 65 65 LYS HB3 H 1 1.999 0.006 . 2 . . . . 65 LYS HB3 . 19985 1 644 . 1 1 65 65 LYS HG2 H 1 1.412 0.004 . 2 . . . . 65 LYS HG2 . 19985 1 645 . 1 1 65 65 LYS HG3 H 1 1.471 0.003 . 2 . . . . 65 LYS HG3 . 19985 1 646 . 1 1 65 65 LYS HD2 H 1 1.632 0.002 . 2 . . . . 65 LYS HD2 . 19985 1 647 . 1 1 65 65 LYS HE2 H 1 2.898 0.002 . 2 . . . . 65 LYS HE2 . 19985 1 648 . 1 1 65 65 LYS CA C 13 55.663 0.051 . 1 . . . . 65 LYS CA . 19985 1 649 . 1 1 65 65 LYS CB C 13 33.508 0.030 . 1 . . . . 65 LYS CB . 19985 1 650 . 1 1 65 65 LYS CG C 13 25.121 0.031 . 1 . . . . 65 LYS CG . 19985 1 651 . 1 1 65 65 LYS CD C 13 28.963 0.057 . 1 . . . . 65 LYS CD . 19985 1 652 . 1 1 65 65 LYS CE C 13 42.056 0.053 . 1 . . . . 65 LYS CE . 19985 1 653 . 1 1 65 65 LYS N N 15 124.737 0.000 . 1 . . . . 65 LYS N . 19985 1 654 . 1 1 66 66 CYS H H 1 8.646 0.003 . 1 . . . . 66 CYS HN . 19985 1 655 . 1 1 66 66 CYS HA H 1 4.814 0.000 . 1 . . . . 66 CYS HA . 19985 1 656 . 1 1 66 66 CYS HB2 H 1 2.611 0.009 . 2 . . . . 66 CYS HB2 . 19985 1 657 . 1 1 66 66 CYS HB3 H 1 2.719 0.004 . 2 . . . . 66 CYS HB3 . 19985 1 658 . 1 1 66 66 CYS CA C 13 57.889 0.015 . 1 . . . . 66 CYS CA . 19985 1 659 . 1 1 66 66 CYS CB C 13 33.398 0.006 . 1 . . . . 66 CYS CB . 19985 1 660 . 1 1 66 66 CYS N N 15 118.138 0.000 . 1 . . . . 66 CYS N . 19985 1 661 . 1 1 67 67 GLY H H 1 8.736 0.002 . 1 . . . . 67 GLY HN . 19985 1 662 . 1 1 67 67 GLY HA2 H 1 3.411 0.005 . 2 . . . . 67 GLY HA1 . 19985 1 663 . 1 1 67 67 GLY HA3 H 1 3.865 0.007 . 2 . . . . 67 GLY HA2 . 19985 1 664 . 1 1 67 67 GLY CA C 13 45.231 0.032 . 1 . . . . 67 GLY CA . 19985 1 665 . 1 1 67 67 GLY N N 15 102.053 0.000 . 1 . . . . 67 GLY N . 19985 1 666 . 1 1 68 68 GLU H H 1 7.609 0.002 . 1 . . . . 68 GLU HN . 19985 1 667 . 1 1 68 68 GLU HA H 1 4.048 0.009 . 1 . . . . 68 GLU HA . 19985 1 668 . 1 1 68 68 GLU HB2 H 1 2.006 0.002 . 2 . . . . 68 GLU HB2 . 19985 1 669 . 1 1 68 68 GLU HB3 H 1 2.277 0.003 . 2 . . . . 68 GLU HB3 . 19985 1 670 . 1 1 68 68 GLU HG2 H 1 2.115 0.002 . 2 . . . . 68 GLU HG2 . 19985 1 671 . 1 1 68 68 GLU HG3 H 1 2.205 0.004 . 2 . . . . 68 GLU HG3 . 19985 1 672 . 1 1 68 68 GLU CA C 13 57.073 0.020 . 1 . . . . 68 GLU CA . 19985 1 673 . 1 1 68 68 GLU CB C 13 30.651 0.017 . 1 . . . . 68 GLU CB . 19985 1 674 . 1 1 68 68 GLU CG C 13 37.723 0.049 . 1 . . . . 68 GLU CG . 19985 1 675 . 1 1 68 68 GLU N N 15 116.473 0.000 . 1 . . . . 68 GLU N . 19985 1 676 . 1 1 69 69 CYS H H 1 6.346 0.002 . 1 . . . . 69 CYS HN . 19985 1 677 . 1 1 69 69 CYS HA H 1 4.569 0.002 . 1 . . . . 69 CYS HA . 19985 1 678 . 1 1 69 69 CYS HB2 H 1 1.363 0.007 . 2 . . . . 69 CYS HB2 . 19985 1 679 . 1 1 69 69 CYS HB3 H 1 2.001 0.001 . 2 . . . . 69 CYS HB3 . 19985 1 680 . 1 1 69 69 CYS CA C 13 56.749 0.045 . 1 . . . . 69 CYS CA . 19985 1 681 . 1 1 69 69 CYS CB C 13 36.420 0.023 . 1 . . . . 69 CYS CB . 19985 1 682 . 1 1 69 69 CYS N N 15 114.381 0.000 . 1 . . . . 69 CYS N . 19985 1 683 . 1 1 70 70 HIS H H 1 6.778 0.003 . 1 . . . . 70 HIS HN . 19985 1 684 . 1 1 70 70 HIS HA H 1 2.525 0.003 . 1 . . . . 70 HIS HA . 19985 1 685 . 1 1 70 70 HIS HB2 H 1 0.887 0.002 . 2 . . . . 70 HIS HB2 . 19985 1 686 . 1 1 70 70 HIS HB3 H 1 1.114 0.002 . 2 . . . . 70 HIS HB3 . 19985 1 687 . 1 1 70 70 HIS HD1 H 1 8.773 0.001 . 1 . . . . 70 HIS HD1 . 19985 1 688 . 1 1 70 70 HIS HD2 H 1 0.604 0.001 . 1 . . . . 70 HIS HD2 . 19985 1 689 . 1 1 70 70 HIS HE1 H 1 0.742 0.001 . 1 . . . . 70 HIS HE1 . 19985 1 690 . 1 1 70 70 HIS CA C 13 54.710 0.053 . 1 . . . . 70 HIS CA . 19985 1 691 . 1 1 70 70 HIS CB C 13 25.679 0.061 . 1 . . . . 70 HIS CB . 19985 1 692 . 1 1 70 70 HIS N N 15 117.427 0.000 . 1 . . . . 70 HIS N . 19985 1 693 . 1 1 70 70 HIS ND1 N 15 165.910 0.000 . 1 . . . . 70 HIS ND1 . 19985 1 694 . 1 1 71 71 LYS H H 1 7.150 0.008 . 1 . . . . 71 LYS HN . 19985 1 695 . 1 1 71 71 LYS HA H 1 4.164 0.002 . 1 . . . . 71 LYS HA . 19985 1 696 . 1 1 71 71 LYS HB2 H 1 1.511 0.004 . 2 . . . . 71 LYS HB2 . 19985 1 697 . 1 1 71 71 LYS HG2 H 1 1.065 0.009 . 2 . . . . 71 LYS HG2 . 19985 1 698 . 1 1 71 71 LYS HD2 H 1 1.422 0.006 . 2 . . . . 71 LYS HD2 . 19985 1 699 . 1 1 71 71 LYS HE2 H 1 2.790 0.001 . 2 . . . . 71 LYS HE2 . 19985 1 700 . 1 1 71 71 LYS HE3 H 1 2.832 0.002 . 2 . . . . 71 LYS HE3 . 19985 1 701 . 1 1 71 71 LYS CA C 13 54.658 0.044 . 1 . . . . 71 LYS CA . 19985 1 702 . 1 1 71 71 LYS CB C 13 33.051 0.036 . 1 . . . . 71 LYS CB . 19985 1 703 . 1 1 71 71 LYS CG C 13 24.232 0.005 . 1 . . . . 71 LYS CG . 19985 1 704 . 1 1 71 71 LYS CD C 13 28.685 0.015 . 1 . . . . 71 LYS CD . 19985 1 705 . 1 1 71 71 LYS CE C 13 42.414 0.007 . 1 . . . . 71 LYS CE . 19985 1 706 . 1 1 71 71 LYS N N 15 124.624 0.000 . 1 . . . . 71 LYS N . 19985 1 707 . 1 1 72 72 LYS H H 1 7.743 0.002 . 1 . . . . 72 LYS HN . 19985 1 708 . 1 1 72 72 LYS HA H 1 3.781 0.003 . 1 . . . . 72 LYS HA . 19985 1 709 . 1 1 72 72 LYS HB2 H 1 1.391 0.005 . 2 . . . . 72 LYS HB2 . 19985 1 710 . 1 1 72 72 LYS HB3 H 1 1.507 0.004 . 2 . . . . 72 LYS HB3 . 19985 1 711 . 1 1 72 72 LYS HG2 H 1 1.084 0.002 . 2 . . . . 72 LYS HG2 . 19985 1 712 . 1 1 72 72 LYS HD2 H 1 1.353 0.008 . 2 . . . . 72 LYS HD2 . 19985 1 713 . 1 1 72 72 LYS HE2 H 1 2.698 0.003 . 2 . . . . 72 LYS HE2 . 19985 1 714 . 1 1 72 72 LYS CA C 13 57.798 0.022 . 1 . . . . 72 LYS CA . 19985 1 715 . 1 1 72 72 LYS CB C 13 33.249 0.004 . 1 . . . . 72 LYS CB . 19985 1 716 . 1 1 72 72 LYS CG C 13 24.708 0.005 . 1 . . . . 72 LYS CG . 19985 1 717 . 1 1 72 72 LYS CD C 13 28.949 0.005 . 1 . . . . 72 LYS CD . 19985 1 718 . 1 1 72 72 LYS CE C 13 42.047 0.014 . 1 . . . . 72 LYS CE . 19985 1 719 . 1 1 72 72 LYS N N 15 128.457 0.000 . 1 . . . . 72 LYS N . 19985 1 720 . 2 2 1 1 HEM HAA H 1 3.900 0.003 . 2 . . . . 131 HEM HAA . 19985 1 721 . 2 2 1 1 HEM HAAA H 1 4.143 0.004 . 2 . . . . 131 HEM HAAA . 19985 1 722 . 2 2 1 1 HEM HAB H 1 6.007 0.003 . 1 . . . . 131 HEM HAB . 19985 1 723 . 2 2 1 1 HEM HAC H 1 5.333 0.002 . 1 . . . . 131 HEM HAC . 19985 1 724 . 2 2 1 1 HEM HAD H 1 2.424 0.002 . 2 . . . . 131 HEM HAD . 19985 1 725 . 2 2 1 1 HEM HADA H 1 3.680 0.002 . 2 . . . . 131 HEM HADA . 19985 1 726 . 2 2 1 1 HEM HBA H 1 2.844 0.001 . 2 . . . . 131 HEM HBA . 19985 1 727 . 2 2 1 1 HEM HBAA H 1 3.071 0.001 . 2 . . . . 131 HEM HBAA . 19985 1 728 . 2 2 1 1 HEM HBB H 1 2.184 0.001 . 1 . . . . 131 HEM HBB . 19985 1 729 . 2 2 1 1 HEM HBBA H 1 2.184 0.001 . 1 . . . . 131 HEM HBBA . 19985 1 730 . 2 2 1 1 HEM HBBB H 1 2.184 0.001 . 1 . . . . 131 HEM HBBB . 19985 1 731 . 2 2 1 1 HEM HBC H 1 1.468 0.004 . 1 . . . . 131 HEM HBC . 19985 1 732 . 2 2 1 1 HEM HBCA H 1 1.468 0.004 . 1 . . . . 131 HEM HBCA . 19985 1 733 . 2 2 1 1 HEM HBCB H 1 1.468 0.004 . 1 . . . . 131 HEM HBCB . 19985 1 734 . 2 2 1 1 HEM HBD H 1 3.192 0.005 . 2 . . . . 131 HEM HBD . 19985 1 735 . 2 2 1 1 HEM HBDA H 1 4.473 0.002 . 2 . . . . 131 HEM HBDA . 19985 1 736 . 2 2 1 1 HEM HHA H 1 9.448 0.000 . 1 . . . . 131 HEM HHA . 19985 1 737 . 2 2 1 1 HEM HHB H 1 8.718 0.000 . 1 . . . . 131 HEM HHB . 19985 1 738 . 2 2 1 1 HEM HHC H 1 9.672 0.001 . 1 . . . . 131 HEM HHC . 19985 1 739 . 2 2 1 1 HEM HHD H 1 7.938 0.001 . 1 . . . . 131 HEM HHD . 19985 1 740 . 2 2 1 1 HEM HMA H 1 3.085 0.001 . 1 . . . . 131 HEM HMA . 19985 1 741 . 2 2 1 1 HEM HMAA H 1 3.085 0.001 . 1 . . . . 131 HEM HMAA . 19985 1 742 . 2 2 1 1 HEM HMAB H 1 3.085 0.001 . 1 . . . . 131 HEM HMAB . 19985 1 743 . 2 2 1 1 HEM HMB H 1 3.167 0.000 . 1 . . . . 131 HEM HMB . 19985 1 744 . 2 2 1 1 HEM HMBA H 1 3.167 0.000 . 1 . . . . 131 HEM HMBA . 19985 1 745 . 2 2 1 1 HEM HMBB H 1 3.167 0.000 . 1 . . . . 131 HEM HMBB . 19985 1 746 . 2 2 1 1 HEM HMC H 1 3.366 0.001 . 1 . . . . 131 HEM HMC . 19985 1 747 . 2 2 1 1 HEM HMCA H 1 3.366 0.001 . 1 . . . . 131 HEM HMCA . 19985 1 748 . 2 2 1 1 HEM HMCB H 1 3.366 0.001 . 1 . . . . 131 HEM HMCB . 19985 1 749 . 2 2 1 1 HEM HMD H 1 2.741 0.001 . 1 . . . . 131 HEM HMD . 19985 1 750 . 2 2 1 1 HEM HMDA H 1 2.741 0.001 . 1 . . . . 131 HEM HMDA . 19985 1 751 . 2 2 1 1 HEM HMDB H 1 2.741 0.001 . 1 . . . . 131 HEM HMDB . 19985 1 752 . 3 2 1 1 HEM HAA H 1 3.095 0.006 . 2 . . . . 155 HEM HAA . 19985 1 753 . 3 2 1 1 HEM HAAA H 1 4.193 0.004 . 2 . . . . 155 HEM HAAA . 19985 1 754 . 3 2 1 1 HEM HAB H 1 6.491 0.002 . 1 . . . . 155 HEM HAB . 19985 1 755 . 3 2 1 1 HEM HAC H 1 6.451 0.002 . 1 . . . . 155 HEM HAC . 19985 1 756 . 3 2 1 1 HEM HAD H 1 2.904 0.003 . 2 . . . . 155 HEM HAD . 19985 1 757 . 3 2 1 1 HEM HADA H 1 4.060 0.005 . 2 . . . . 155 HEM HADA . 19985 1 758 . 3 2 1 1 HEM HBA H 1 3.853 0.005 . 2 . . . . 155 HEM HBA . 19985 1 759 . 3 2 1 1 HEM HBB H 1 2.681 0.001 . 1 . . . . 155 HEM HBB . 19985 1 760 . 3 2 1 1 HEM HBBA H 1 2.681 0.001 . 1 . . . . 155 HEM HBBA . 19985 1 761 . 3 2 1 1 HEM HBBB H 1 2.681 0.001 . 1 . . . . 155 HEM HBBB . 19985 1 762 . 3 2 1 1 HEM HBC H 1 2.804 0.002 . 1 . . . . 155 HEM HBC . 19985 1 763 . 3 2 1 1 HEM HBCA H 1 2.804 0.002 . 1 . . . . 155 HEM HBCA . 19985 1 764 . 3 2 1 1 HEM HBCB H 1 2.804 0.002 . 1 . . . . 155 HEM HBCB . 19985 1 765 . 3 2 1 1 HEM HBD H 1 2.777 0.002 . 2 . . . . 155 HEM HBD . 19985 1 766 . 3 2 1 1 HEM HBDA H 1 3.552 0.003 . 2 . . . . 155 HEM HBDA . 19985 1 767 . 3 2 1 1 HEM HHA H 1 9.209 0.002 . 1 . . . . 155 HEM HHA . 19985 1 768 . 3 2 1 1 HEM HHB H 1 9.954 0.000 . 1 . . . . 155 HEM HHB . 19985 1 769 . 3 2 1 1 HEM HHC H 1 9.544 0.002 . 1 . . . . 155 HEM HHC . 19985 1 770 . 3 2 1 1 HEM HHD H 1 9.692 0.003 . 1 . . . . 155 HEM HHD . 19985 1 771 . 3 2 1 1 HEM HMA H 1 3.713 0.000 . 1 . . . . 155 HEM HMA . 19985 1 772 . 3 2 1 1 HEM HMAA H 1 3.713 0.000 . 1 . . . . 155 HEM HMAA . 19985 1 773 . 3 2 1 1 HEM HMAB H 1 3.713 0.000 . 1 . . . . 155 HEM HMAB . 19985 1 774 . 3 2 1 1 HEM HMB H 1 4.358 0.001 . 1 . . . . 155 HEM HMB . 19985 1 775 . 3 2 1 1 HEM HMBA H 1 4.358 0.001 . 1 . . . . 155 HEM HMBA . 19985 1 776 . 3 2 1 1 HEM HMBB H 1 4.358 0.001 . 1 . . . . 155 HEM HMBB . 19985 1 777 . 3 2 1 1 HEM HMC H 1 3.759 0.001 . 1 . . . . 155 HEM HMC . 19985 1 778 . 3 2 1 1 HEM HMCA H 1 3.759 0.001 . 1 . . . . 155 HEM HMCA . 19985 1 779 . 3 2 1 1 HEM HMCB H 1 3.759 0.001 . 1 . . . . 155 HEM HMCB . 19985 1 780 . 3 2 1 1 HEM HMD H 1 3.337 0.003 . 1 . . . . 155 HEM HMD . 19985 1 781 . 3 2 1 1 HEM HMDA H 1 3.337 0.003 . 1 . . . . 155 HEM HMDA . 19985 1 782 . 3 2 1 1 HEM HMDB H 1 3.337 0.003 . 1 . . . . 155 HEM HMDB . 19985 1 783 . 4 2 1 1 HEM HAA H 1 2.965 0.000 . 2 . . . . 169 HEM HAA . 19985 1 784 . 4 2 1 1 HEM HAAA H 1 3.888 0.004 . 2 . . . . 169 HEM HAAA . 19985 1 785 . 4 2 1 1 HEM HAB H 1 5.822 0.001 . 1 . . . . 169 HEM HAB . 19985 1 786 . 4 2 1 1 HEM HAC H 1 6.115 0.002 . 1 . . . . 169 HEM HAC . 19985 1 787 . 4 2 1 1 HEM HAD H 1 3.008 0.002 . 2 . . . . 169 HEM HAD . 19985 1 788 . 4 2 1 1 HEM HADA H 1 3.555 0.002 . 2 . . . . 169 HEM HADA . 19985 1 789 . 4 2 1 1 HEM HBA H 1 3.250 0.005 . 2 . . . . 169 HEM HBA . 19985 1 790 . 4 2 1 1 HEM HBAA H 1 4.395 0.001 . 2 . . . . 169 HEM HBAA . 19985 1 791 . 4 2 1 1 HEM HBB H 1 1.935 0.001 . 1 . . . . 169 HEM HBB . 19985 1 792 . 4 2 1 1 HEM HBBA H 1 1.935 0.001 . 1 . . . . 169 HEM HBBA . 19985 1 793 . 4 2 1 1 HEM HBBB H 1 1.935 0.001 . 1 . . . . 169 HEM HBBB . 19985 1 794 . 4 2 1 1 HEM HBC H 1 1.339 0.000 . 1 . . . . 169 HEM HBC . 19985 1 795 . 4 2 1 1 HEM HBCA H 1 1.339 0.000 . 1 . . . . 169 HEM HBCA . 19985 1 796 . 4 2 1 1 HEM HBCB H 1 1.339 0.000 . 1 . . . . 169 HEM HBCB . 19985 1 797 . 4 2 1 1 HEM HBD H 1 2.563 0.002 . 2 . . . . 169 HEM HBD . 19985 1 798 . 4 2 1 1 HEM HBDA H 1 4.160 0.000 . 2 . . . . 169 HEM HBDA . 19985 1 799 . 4 2 1 1 HEM HHA H 1 9.387 0.001 . 1 . . . . 169 HEM HHA . 19985 1 800 . 4 2 1 1 HEM HHB H 1 9.311 0.000 . 1 . . . . 169 HEM HHB . 19985 1 801 . 4 2 1 1 HEM HHC H 1 8.919 0.001 . 1 . . . . 169 HEM HHC . 19985 1 802 . 4 2 1 1 HEM HHD H 1 9.238 0.001 . 1 . . . . 169 HEM HHD . 19985 1 803 . 4 2 1 1 HEM HMA H 1 3.230 0.000 . 1 . . . . 169 HEM HMA . 19985 1 804 . 4 2 1 1 HEM HMAA H 1 3.230 0.000 . 1 . . . . 169 HEM HMAA . 19985 1 805 . 4 2 1 1 HEM HMAB H 1 3.230 0.000 . 1 . . . . 169 HEM HMAB . 19985 1 806 . 4 2 1 1 HEM HMB H 1 3.517 0.000 . 1 . . . . 169 HEM HMB . 19985 1 807 . 4 2 1 1 HEM HMBA H 1 3.517 0.000 . 1 . . . . 169 HEM HMBA . 19985 1 808 . 4 2 1 1 HEM HMBB H 1 3.517 0.000 . 1 . . . . 169 HEM HMBB . 19985 1 809 . 4 2 1 1 HEM HMC H 1 2.816 0.002 . 1 . . . . 169 HEM HMC . 19985 1 810 . 4 2 1 1 HEM HMCA H 1 2.816 0.002 . 1 . . . . 169 HEM HMCA . 19985 1 811 . 4 2 1 1 HEM HMCB H 1 2.816 0.002 . 1 . . . . 169 HEM HMCB . 19985 1 812 . 4 2 1 1 HEM HMD H 1 3.749 0.003 . 1 . . . . 169 HEM HMD . 19985 1 813 . 4 2 1 1 HEM HMDA H 1 3.749 0.003 . 1 . . . . 169 HEM HMDA . 19985 1 814 . 4 2 1 1 HEM HMDB H 1 3.749 0.003 . 1 . . . . 169 HEM HMDB . 19985 1 stop_ save_