data_16842 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16842 _Entry.Title ; 1H and 15N resonance assignments for fully reduced triheme cytochrome PpcA from Geobacter sulfurreducens ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-06 _Entry.Accession_date 2010-04-06 _Entry.Last_release_date 2015-07-24 _Entry.Original_release_date 2015-07-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.0.9.13 _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.Entry_ID 1 Leonor Morgado . . . 16842 2 Vitor Paixao . B. . 16842 3 Marta Bruix . . . 16842 4 Carlos Salgueiro . A. . 16842 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' . 16842 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Geobacter . 16842 'NMR struture' . 16842 'electron transfer' . 16842 'triheme cytochrome' . 16842 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16842 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 73 16842 '1H chemical shifts' 522 16842 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-06-15 2010-04-06 update author 'update chemical shifts' 16842 1 . . 2011-05-23 2010-04-06 original author 'original release' 16842 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LDO 'BMRB Entry Tracking System' 16842 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16842 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21069484 _Citation.Full_citation . _Citation.Title ; 1H and 15N resonance assignments for fully reduced triheme cytochrome PpcA from Geobacter sulfurreducens ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 5 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 113 _Citation.Page_last 116 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Leonor Morgado . B. . 16842 1 2 Vitor Paixao . . . 16842 1 3 Carlos Salgueiro . A. . 16842 1 4 Marta Bruix . . . 16842 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16842 _Assembly.ID 1 _Assembly.Name PpcA _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic 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 PpcA_backbone 1 $PpcA A . yes native no no . . . 16842 1 2 'Heme I' 2 $HEM B . yes native no no . . . 16842 1 3 'Heme III' 2 $HEM C . yes native no no . . . 16842 1 4 'Heme IV' 2 $HEM D . yes native no no . . . 16842 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 27 27 SG . 2 'Heme I' 2 HEM 1 1 CAB . . . . . . . . . . 16842 1 2 thioether single . 1 . 1 CYS 30 30 SG . 2 'Heme I' 2 HEM 1 1 CAC . . . . . . . . . . 16842 1 3 thioether single . 1 . 1 CYS 51 51 SG . 3 'Heme III' 2 HEM 1 1 CAB . . . . . . . . . . 16842 1 4 thioether single . 1 . 1 CYS 54 54 SG . 3 'Heme III' 2 HEM 1 1 CAC . . . . . . . . . . 16842 1 5 thioether single . 1 . 1 CYS 65 65 SG . 4 'Heme IV' 2 HEM 1 1 CAB . . . . . . . . . . 16842 1 6 thioether single . 1 . 1 CYS 68 68 SG . 4 'Heme IV' 2 HEM 1 1 CAC . . . . . . . . . . 16842 1 7 coordination single . 1 . 1 HIS 17 17 NE2 . 2 'Heme I' 2 HEM 1 1 FE . . . . . . . . . . 16842 1 8 coordination single . 1 . 1 HIS 31 31 NE2 . 2 'Heme I' 2 HEM 1 1 FE . . . . . . . . . . 16842 1 9 coordination single . 1 . 1 HIS 20 20 NE2 . 3 'Heme III' 2 HEM 1 1 FE . . . . . . . . . . 16842 1 10 coordination single . 1 . 1 HIS 55 55 NE2 . 3 'Heme III' 2 HEM 1 1 FE . . . . . . . . . . 16842 1 11 coordination single . 1 . 1 HIS 47 47 NE2 . 4 'Heme IV' 2 HEM 1 1 FE . . . . . . . . . . 16842 1 12 coordination single . 1 . 1 HIS 69 69 NE2 . 4 'Heme IV' 2 HEM 1 1 FE . . . . . . . . . . 16842 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 27 27 HG . 27 CYS HG 16842 1 2 . 1 1 CYS 30 30 HG . 30 CYS HG 16842 1 3 . 1 1 CYS 51 51 HG . 51 CYS HG 16842 1 4 . 1 1 CYS 54 54 HG . 54 CYS HG 16842 1 5 . 1 1 CYS 65 65 HG . 65 CYS HG 16842 1 6 . 1 1 CYS 68 68 HG . 68 CYS HG 16842 1 7 . 1 1 HIS 17 17 HE2 . 17 HIS HE2 16842 1 8 . 1 1 HIS 31 31 HE2 . 31 HIS HE2 16842 1 9 . 1 1 HIS 20 20 HE2 . 20 HIS HE2 16842 1 10 . 1 1 HIS 55 55 HE2 . 55 HIS HE2 16842 1 11 . 1 1 HIS 47 47 HE2 . 47 HIS HE2 16842 1 12 . 1 1 HIS 69 69 HE2 . 69 HIS HE2 16842 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PpcA _Entity.Sf_category entity _Entity.Sf_framecode PpcA _Entity.Entry_ID 16842 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PpcA_backbone _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 ; ADDIVLKAKNGDVKFPHKAH QKAVPDCKKCHEKGPGKIEG FGKEMAHGKGCKGCHEEMKK GPTKCGECHKK ; _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 71 _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 7748.196 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18787 . F15L_polypeptide . . . . . 100.00 71 98.59 98.59 7.90e-39 . . . . 16842 1 2 no PDB 1OS6 . "Cytochrome C7 (Ppca) From Geobacter Sulfurreducens" . . . . . 100.00 71 100.00 100.00 1.58e-39 . . . . 16842 1 3 no PDB 2LDO . "Solution Structure Of Triheme Cytochrome Ppca From Geobacter Sulfurreducens Reveals The Structural Origin Of The Redox-Bohr Eff" . . . . . 100.00 71 100.00 100.00 1.58e-39 . . . . 16842 1 4 no PDB 2LZZ . "Solution Structure Of A Mutant Of The Triheme Cytochrome Ppca From Geobacter Sulfurreducens Sheds Light On The Role Of The Cons" . . . . . 100.00 71 98.59 98.59 7.90e-39 . . . . 16842 1 5 no PDB 3SEL . "Ppca M58n Mutant" . . . . . 100.00 71 98.59 98.59 1.60e-38 . . . . 16842 1 6 no PDB 3SJ0 . "Ppca Mutant M58s" . . . . . 100.00 71 98.59 98.59 1.19e-38 . . . . 16842 1 7 no PDB 3SJ1 . "Ppca M58d Mutant" . . . . . 100.00 71 98.59 98.59 2.91e-38 . . . . 16842 1 8 no PDB 3SJ4 . "Ppca Mutant M58k" . . . . . 100.00 71 98.59 98.59 1.93e-38 . . . . 16842 1 9 no PDB 4HAJ . "Crystal Structure Of Ppca K9e Mutant" . . . . . 100.00 71 98.59 100.00 4.74e-39 . . . . 16842 1 10 no PDB 4HB6 . "Crystal Structure Of Ppca K22e Mutant" . . . . . 100.00 71 98.59 100.00 4.74e-39 . . . . 16842 1 11 no PDB 4HB8 . "Crystal Structure Of Ppca K22q Mutant" . . . . . 100.00 71 98.59 100.00 3.04e-39 . . . . 16842 1 12 no PDB 4HBF . "Crystal Structure Of Ppca V13a Mutant" . . . . . 100.00 71 98.59 98.59 6.29e-39 . . . . 16842 1 13 no PDB 4HC3 . "Crystal Structure Of Ppca V13t Mutant" . . . . . 100.00 71 98.59 98.59 4.74e-39 . . . . 16842 1 14 no PDB 4HDL . "Crystal Structure Of Ppca F15l Mutant" . . . . . 100.00 71 98.59 98.59 7.90e-39 . . . . 16842 1 15 no GB AAN40982 . "PpcA [Geobacter sulfurreducens]" . . . . . 100.00 91 100.00 100.00 3.32e-40 . . . . 16842 1 16 no GB AAR33943 . "cytochrome c [Geobacter sulfurreducens PCA]" . . . . . 100.00 91 100.00 100.00 3.32e-40 . . . . 16842 1 17 no GB ADI83454 . "cytochrome c, 3 heme-binding sites [Geobacter sulfurreducens KN400]" . . . . . 100.00 91 100.00 100.00 3.32e-40 . . . . 16842 1 18 no GB AJY70365 . "cytochrome C [Geobacter sulfurreducens]" . . . . . 100.00 91 100.00 100.00 3.32e-40 . . . . 16842 1 19 no REF NP_951670 . "cytochrome c [Geobacter sulfurreducens PCA]" . . . . . 100.00 91 100.00 100.00 3.32e-40 . . . . 16842 1 20 no REF WP_010941274 . "cytochrome C [Geobacter sulfurreducens]" . . . . . 100.00 91 100.00 100.00 3.32e-40 . . . . 16842 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 16842 1 2 . ASP . 16842 1 3 . ASP . 16842 1 4 . ILE . 16842 1 5 . VAL . 16842 1 6 . LEU . 16842 1 7 . LYS . 16842 1 8 . ALA . 16842 1 9 . LYS . 16842 1 10 . ASN . 16842 1 11 . GLY . 16842 1 12 . ASP . 16842 1 13 . VAL . 16842 1 14 . LYS . 16842 1 15 . PHE . 16842 1 16 . PRO . 16842 1 17 . HIS . 16842 1 18 . LYS . 16842 1 19 . ALA . 16842 1 20 . HIS . 16842 1 21 . GLN . 16842 1 22 . LYS . 16842 1 23 . ALA . 16842 1 24 . VAL . 16842 1 25 . PRO . 16842 1 26 . ASP . 16842 1 27 . CYS . 16842 1 28 . LYS . 16842 1 29 . LYS . 16842 1 30 . CYS . 16842 1 31 . HIS . 16842 1 32 . GLU . 16842 1 33 . LYS . 16842 1 34 . GLY . 16842 1 35 . PRO . 16842 1 36 . GLY . 16842 1 37 . LYS . 16842 1 38 . ILE . 16842 1 39 . GLU . 16842 1 40 . GLY . 16842 1 41 . PHE . 16842 1 42 . GLY . 16842 1 43 . LYS . 16842 1 44 . GLU . 16842 1 45 . MET . 16842 1 46 . ALA . 16842 1 47 . HIS . 16842 1 48 . GLY . 16842 1 49 . LYS . 16842 1 50 . GLY . 16842 1 51 . CYS . 16842 1 52 . LYS . 16842 1 53 . GLY . 16842 1 54 . CYS . 16842 1 55 . HIS . 16842 1 56 . GLU . 16842 1 57 . GLU . 16842 1 58 . MET . 16842 1 59 . LYS . 16842 1 60 . LYS . 16842 1 61 . GLY . 16842 1 62 . PRO . 16842 1 63 . THR . 16842 1 64 . LYS . 16842 1 65 . CYS . 16842 1 66 . GLY . 16842 1 67 . GLU . 16842 1 68 . CYS . 16842 1 69 . HIS . 16842 1 70 . LYS . 16842 1 71 . LYS . 16842 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 . ALA 1 1 16842 1 . ASP 2 2 16842 1 . ASP 3 3 16842 1 . ILE 4 4 16842 1 . VAL 5 5 16842 1 . LEU 6 6 16842 1 . LYS 7 7 16842 1 . ALA 8 8 16842 1 . LYS 9 9 16842 1 . ASN 10 10 16842 1 . GLY 11 11 16842 1 . ASP 12 12 16842 1 . VAL 13 13 16842 1 . LYS 14 14 16842 1 . PHE 15 15 16842 1 . PRO 16 16 16842 1 . HIS 17 17 16842 1 . LYS 18 18 16842 1 . ALA 19 19 16842 1 . HIS 20 20 16842 1 . GLN 21 21 16842 1 . LYS 22 22 16842 1 . ALA 23 23 16842 1 . VAL 24 24 16842 1 . PRO 25 25 16842 1 . ASP 26 26 16842 1 . CYS 27 27 16842 1 . LYS 28 28 16842 1 . LYS 29 29 16842 1 . CYS 30 30 16842 1 . HIS 31 31 16842 1 . GLU 32 32 16842 1 . LYS 33 33 16842 1 . GLY 34 34 16842 1 . PRO 35 35 16842 1 . GLY 36 36 16842 1 . LYS 37 37 16842 1 . ILE 38 38 16842 1 . GLU 39 39 16842 1 . GLY 40 40 16842 1 . PHE 41 41 16842 1 . GLY 42 42 16842 1 . LYS 43 43 16842 1 . GLU 44 44 16842 1 . MET 45 45 16842 1 . ALA 46 46 16842 1 . HIS 47 47 16842 1 . GLY 48 48 16842 1 . LYS 49 49 16842 1 . GLY 50 50 16842 1 . CYS 51 51 16842 1 . LYS 52 52 16842 1 . GLY 53 53 16842 1 . CYS 54 54 16842 1 . HIS 55 55 16842 1 . GLU 56 56 16842 1 . GLU 57 57 16842 1 . MET 58 58 16842 1 . LYS 59 59 16842 1 . LYS 60 60 16842 1 . GLY 61 61 16842 1 . PRO 62 62 16842 1 . THR 63 63 16842 1 . LYS 64 64 16842 1 . CYS 65 65 16842 1 . GLY 66 66 16842 1 . GLU 67 67 16842 1 . CYS 68 68 16842 1 . HIS 69 69 16842 1 . LYS 70 70 16842 1 . LYS 71 71 16842 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 16842 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEM $chem_comp_HEM 16842 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 16842 _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 $PpcA . 35554 organism . 'Geobacter sulfurreducens' 'Geobacter sulfurreducens' . . Bacteria . Geobacter sulfurreducens . . . . . . . . . . . GSU0612 . 16842 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 16842 _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 $PpcA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pCK32 . . . 16842 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 16842 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _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 yes _Chem_comp.Model_coordinates_db_code 1A6M _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:29:58 2009 ; _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 CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C SMILES CACTVS 3.341 16842 HEM CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C SMILES_CANONICAL CACTVS 3.341 16842 HEM Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C SMILES 'OpenEye OEToolkits' 1.5.0 16842 HEM Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16842 HEM ; InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m/rC34H32FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/f/h40,42H ; InChI InChI 1.02b 16842 HEM KABFMIBPWCXCRK-OSEZOLLWDJ InChIKey InChI 1.02b 16842 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 C1A . C1A . . C . . N 0 . . . . . . . . . . 15.320 . 30.527 . 6.185 . . . . . . 16842 HEM C1B . C1B . . C . . N 0 . . . . . . . . . . 13.423 . 26.879 . 7.368 . . . . . . 16842 HEM C1C . C1C . . C . . N 0 . . . . . . . . . . 13.834 . 25.344 . 3.365 . . . . . . 16842 HEM C1D . C1D . . C . . N 0 . . . . . . . . . . 15.682 . 29.076 . 2.164 . . . . . . 16842 HEM C2A . C2A . . C . . N 0 . . . . . . . . . . 15.292 . 31.177 . 7.500 . . . . . . 16842 HEM C2B . C2B . . C . . N 0 . . . . . . . . . . 12.776 . 25.680 . 7.928 . . . . . . 16842 HEM C2C . C2C . . C . . N 0 . . . . . . . . . . 14.050 . 24.629 . 2.134 . . . . . . 16842 HEM C2D . C2D . . C . . N 0 . . . . . . . . . . 16.362 . 30.195 . 1.608 . . . . . . 16842 HEM C3A . C3A . . C . . N 0 . . . . . . . . . . 14.744 . 30.264 . 8.355 . . . . . . 16842 HEM C3B . C3B . . C . . N 0 . . . . . . . . . . 12.644 . 24.800 . 6.938 . . . . . . 16842 HEM C3C . C3C . . C . . N 0 . . . . . . . . . . 14.671 . 25.493 . 1.316 . . . . . . 16842 HEM C3D . C3D . . C . . N 0 . . . . . . . . . . 16.570 . 31.069 . 2.646 . . . . . . 16842 HEM C4A . C4A . . C . . N 0 . . . . . . . . . . 14.411 . 29.112 . 7.593 . . . . . . 16842 HEM C4B . C4B . . C . . N 0 . . . . . . . . . . 13.185 . 25.434 . 5.760 . . . . . . 16842 HEM C4C . C4C . . C . . N 0 . . . . . . . . . . 14.805 . 26.752 . 2.018 . . . . . . 16842 HEM C4D . C4D . . C . . N 0 . . . . . . . . . . 15.937 . 30.499 . 3.808 . . . . . . 16842 HEM CAA . CAA . . C . . N 0 . . . . . . . . . . 15.687 . 32.583 . 7.757 . . . . . . 16842 HEM CAB . CAB . . C . . N 0 . . . . . . . . . . 12.101 . 23.393 . 6.989 . . . . . . 16842 HEM CAC . CAC . . C . . N 0 . . . . . . . . . . 15.240 . 25.293 . -0.044 . . . . . . 16842 HEM CAD . CAD . . C . . N 0 . . . . . . . . . . 17.387 . 32.329 . 2.587 . . . . . . 16842 HEM CBA . CBA . . C . . N 0 . . . . . . . . . . 14.458 . 33.524 . 7.976 . . . . . . 16842 HEM CBB . CBB . . C . . N 0 . . . . . . . . . . 12.295 . 22.586 . 8.017 . . . . . . 16842 HEM CBC . CBC . . C . . N 0 . . . . . . . . . . 15.157 . 24.199 . -0.766 . . . . . . 16842 HEM CBD . CBD . . C . . N 0 . . . . . . . . . . 18.889 . 32.017 . 2.859 . . . . . . 16842 HEM CGA . CGA . . C . . N 0 . . . . . . . . . . 13.561 . 33.534 . 6.775 . . . . . . 16842 HEM CGD . CGD . . C . . N 0 . . . . . . . . . . 19.762 . 33.226 . 2.747 . . . . . . 16842 HEM CHA . CHA . . C . . N 0 . . . . . . . . . . 15.904 . 31.066 . 5.050 . . . . . . 16842 HEM CHB . CHB . . C . . N 0 . . . . . . . . . . 13.782 . 28.006 . 8.099 . . . . . . 16842 HEM CHC . CHC . . C . . N 0 . . . . . . . . . . 13.251 . 24.817 . 4.509 . . . . . . 16842 HEM CHD . CHD . . C . . N 0 . . . . . . . . . . 15.381 . 27.908 . 1.499 . . . . . . 16842 HEM CMA . CMA . . C . . N 0 . . . . . . . . . . 14.477 . 30.428 . 9.835 . . . . . . 16842 HEM CMB . CMB . . C . . N 0 . . . . . . . . . . 12.364 . 25.564 . 9.367 . . . . . . 16842 HEM CMC . CMC . . C . . N 0 . . . . . . . . . . 13.686 . 23.193 . 1.908 . . . . . . 16842 HEM CMD . CMD . . C . . N 0 . . . . . . . . . . 16.872 . 30.306 . 0.198 . . . . . . 16842 HEM FE . FE . . FE . . N 0 . . . . . . . . . . 14.515 . 27.975 . 4.750 . . . . . . 16842 HEM H2A . H2A . . H . . N 0 . . . . . . . . . . 13.481 . 33.981 . 4.921 . . . . . . 16842 HEM H2D . H2D . . H . . N 0 . . . . . . . . . . 20.703 . 34.517 . 3.758 . . . . . . 16842 HEM HAA1 . HAA1 . . H . . N 0 . . . . . . . . . . 16.398 . 32.648 . 8.612 . . . . . . 16842 HEM HAA2 . HAA2 . . H . . N 0 . . . . . . . . . . 16.346 . 32.968 . 6.944 . . . . . . 16842 HEM HAB . HAB . . H . . N 0 . . . . . . . . . . 11.504 . 22.907 . 6.198 . . . . . . 16842 HEM HAC . HAC . . H . . N 0 . . . . . . . . . . 15.803 . 26.065 . -0.595 . . . . . . 16842 HEM HAD1 . HAD1 . . H . . N 0 . . . . . . . . . . 17.243 . 32.871 . 1.623 . . . . . . 16842 HEM HAD2 . HAD2 . . H . . N 0 . . . . . . . . . . 16.994 . 33.111 . 3.277 . . . . . . 16842 HEM HBA1 . HBA1 . . H . . N 0 . . . . . . . . . . 13.898 . 33.258 . 8.903 . . . . . . 16842 HEM HBA2 . HBA2 . . H . . N 0 . . . . . . . . . . 14.776 . 34.554 . 8.258 . . . . . . 16842 HEM HBB1 . HBB1 . . H . . N 0 . . . . . . . . . . 12.891 . 23.071 . 8.807 . . . . . . 16842 HEM HBB2 . HBB2 . . H . . N 0 . . . . . . . . . . 11.898 . 21.557 . 8.054 . . . . . . 16842 HEM HBC1 . HBC1 . . H . . N 0 . . . . . . . . . . 14.594 . 23.427 . -0.215 . . . . . . 16842 HEM HBC2 . HBC2 . . H . . N 0 . . . . . . . . . . 15.578 . 24.050 . -1.774 . . . . . . 16842 HEM HBD1 . HBD1 . . H . . N 0 . . . . . . . . . . 19.020 . 31.519 . 3.848 . . . . . . 16842 HEM HBD2 . HBD2 . . H . . N 0 . . . . . . . . . . 19.253 . 31.198 . 2.195 . . . . . . 16842 HEM HHA . HHA . . H . . N 0 . . . . . . . . . . 16.394 . 32.049 . 5.145 . . . . . . 16842 HEM HHB . HHB . . H . . N 0 . . . . . . . . . . 13.546 . 28.024 . 9.176 . . . . . . 16842 HEM HHC . HHC . . H . . N 0 . . . . . . . . . . 12.798 . 23.815 . 4.415 . . . . . . 16842 HEM HHD . HHD . . H . . N 0 . . . . . . . . . . 15.630 . 27.897 . 0.424 . . . . . . 16842 HEM HMA1 . HMA1 . . H . . N 0 . . . . . . . . . . 14.029 . 29.682 . 10.533 . . . . . . 16842 HEM HMA2 . HMA2 . . H . . N 0 . . . . . . . . . . 15.451 . 30.723 . 10.289 . . . . . . 16842 HEM HMA3 . HMA3 . . H . . N 0 . . . . . . . . . . 13.854 . 31.347 . 9.931 . . . . . . 16842 HEM HMB1 . HMB1 . . H . . N 0 . . . . . . . . . . 11.874 . 24.656 . 9.790 . . . . . . 16842 HEM HMB2 . HMB2 . . H . . N 0 . . . . . . . . . . 13.265 . 25.776 . 9.988 . . . . . . 16842 HEM HMB3 . HMB3 . . H . . N 0 . . . . . . . . . . 11.705 . 26.434 . 9.595 . . . . . . 16842 HEM HMC1 . HMC1 . . H . . N 0 . . . . . . . . . . 13.853 . 22.639 . 0.954 . . . . . . 16842 HEM HMC2 . HMC2 . . H . . N 0 . . . . . . . . . . 14.180 . 22.603 . 2.715 . . . . . . 16842 HEM HMC3 . HMC3 . . H . . N 0 . . . . . . . . . . 12.603 . 23.091 . 2.155 . . . . . . 16842 HEM HMD1 . HMD1 . . H . . N 0 . . . . . . . . . . 17.405 . 31.183 . -0.237 . . . . . . 16842 HEM HMD2 . HMD2 . . H . . N 0 . . . . . . . . . . 17.530 . 29.422 . 0.030 . . . . . . 16842 HEM HMD3 . HMD3 . . H . . N 0 . . . . . . . . . . 16.001 . 30.102 . -0.468 . . . . . . 16842 HEM NA . NA . . N . . N 0 . . . . . . . . . . 14.784 . 29.263 . 6.257 . . . . . . 16842 HEM NB . NB . . N . . N 0 . . . . . . . . . . 13.664 . 26.679 . 6.009 . . . . . . 16842 HEM NC . NC . . N . . N 0 . . . . . . . . . . 14.311 . 26.644 . 3.267 . . . . . . 16842 HEM ND . ND . . N . . N 0 . . . . . . . . . . 15.389 . 29.280 . 3.475 . . . . . . 16842 HEM O1A . O1A . . O . . N 0 . . . . . . . . . . 12.400 . 33.104 . 6.842 . . . . . . 16842 HEM O1D . O1D . . O . . N 0 . . . . . . . . . . 20.186 . 33.643 . 1.646 . . . . . . 16842 HEM O2A . O2A . . O . . N 0 . . . . . . . . . . 14.050 . 33.975 . 5.683 . . . . . . 16842 HEM O2D . O2D . . O . . N 0 . . . . . . . . . . 20.149 . 33.749 . 3.830 . . . . . . 16842 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 FE NA . . . . 16842 HEM 2 . SING FE NB . . . . 16842 HEM 3 . SING FE NC . . . . 16842 HEM 4 . SING FE ND . . . . 16842 HEM 5 . DOUB CHA C1A . . . . 16842 HEM 6 . SING CHA C4D . . . . 16842 HEM 7 . SING CHA HHA . . . . 16842 HEM 8 . DOUB CHB C4A . . . . 16842 HEM 9 . SING CHB C1B . . . . 16842 HEM 10 . SING CHB HHB . . . . 16842 HEM 11 . DOUB CHC C4B . . . . 16842 HEM 12 . SING CHC C1C . . . . 16842 HEM 13 . SING CHC HHC . . . . 16842 HEM 14 . SING CHD C4C . . . . 16842 HEM 15 . DOUB CHD C1D . . . . 16842 HEM 16 . SING CHD HHD . . . . 16842 HEM 17 . SING NA C1A . . . . 16842 HEM 18 . SING NA C4A . . . . 16842 HEM 19 . SING C1A C2A . . . . 16842 HEM 20 . DOUB C2A C3A . . . . 16842 HEM 21 . SING C2A CAA . . . . 16842 HEM 22 . SING C3A C4A . . . . 16842 HEM 23 . SING C3A CMA . . . . 16842 HEM 24 . SING CMA HMA1 . . . . 16842 HEM 25 . SING CMA HMA2 . . . . 16842 HEM 26 . SING CMA HMA3 . . . . 16842 HEM 27 . SING CAA CBA . . . . 16842 HEM 28 . SING CAA HAA1 . . . . 16842 HEM 29 . SING CAA HAA2 . . . . 16842 HEM 30 . SING CBA CGA . . . . 16842 HEM 31 . SING CBA HBA1 . . . . 16842 HEM 32 . SING CBA HBA2 . . . . 16842 HEM 33 . DOUB CGA O1A . . . . 16842 HEM 34 . SING CGA O2A . . . . 16842 HEM 35 . SING O2A H2A . . . . 16842 HEM 36 . DOUB NB C1B . . . . 16842 HEM 37 . SING NB C4B . . . . 16842 HEM 38 . SING C1B C2B . . . . 16842 HEM 39 . DOUB C2B C3B . . . . 16842 HEM 40 . SING C2B CMB . . . . 16842 HEM 41 . SING C3B C4B . . . . 16842 HEM 42 . SING C3B CAB . . . . 16842 HEM 43 . SING CMB HMB1 . . . . 16842 HEM 44 . SING CMB HMB2 . . . . 16842 HEM 45 . SING CMB HMB3 . . . . 16842 HEM 46 . DOUB CAB CBB . . . . 16842 HEM 47 . SING CAB HAB . . . . 16842 HEM 48 . SING CBB HBB1 . . . . 16842 HEM 49 . SING CBB HBB2 . . . . 16842 HEM 50 . SING NC C1C . . . . 16842 HEM 51 . SING NC C4C . . . . 16842 HEM 52 . DOUB C1C C2C . . . . 16842 HEM 53 . SING C2C C3C . . . . 16842 HEM 54 . SING C2C CMC . . . . 16842 HEM 55 . DOUB C3C C4C . . . . 16842 HEM 56 . SING C3C CAC . . . . 16842 HEM 57 . SING CMC HMC1 . . . . 16842 HEM 58 . SING CMC HMC2 . . . . 16842 HEM 59 . SING CMC HMC3 . . . . 16842 HEM 60 . DOUB CAC CBC . . . . 16842 HEM 61 . SING CAC HAC . . . . 16842 HEM 62 . SING CBC HBC1 . . . . 16842 HEM 63 . SING CBC HBC2 . . . . 16842 HEM 64 . SING ND C1D . . . . 16842 HEM 65 . DOUB ND C4D . . . . 16842 HEM 66 . SING C1D C2D . . . . 16842 HEM 67 . DOUB C2D C3D . . . . 16842 HEM 68 . SING C2D CMD . . . . 16842 HEM 69 . SING C3D C4D . . . . 16842 HEM 70 . SING C3D CAD . . . . 16842 HEM 71 . SING CMD HMD1 . . . . 16842 HEM 72 . SING CMD HMD2 . . . . 16842 HEM 73 . SING CMD HMD3 . . . . 16842 HEM 74 . SING CAD CBD . . . . 16842 HEM 75 . SING CAD HAD1 . . . . 16842 HEM 76 . SING CAD HAD2 . . . . 16842 HEM 77 . SING CBD CGD . . . . 16842 HEM 78 . SING CBD HBD1 . . . . 16842 HEM 79 . SING CBD HBD2 . . . . 16842 HEM 80 . DOUB CGD O1D . . . . 16842 HEM 81 . SING CGD O2D . . . . 16842 HEM 82 . SING O2D H2D . . . . 16842 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_PpcA_1H _Sample.Sf_category sample _Sample.Sf_framecode PpcA_1H _Sample.Entry_ID 16842 _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 entity_1 'natural abundance' . . 1 $PpcA . . 1 . . mM . . . . 16842 1 2 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 16842 1 3 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 16842 1 4 H2O 'natural abundance' . . . . . . 93 . . % . . . . 16842 1 5 D2O 'natural abundance' . . . . . . 7 . . % . . . . 16842 1 stop_ save_ save_PpcA_15N _Sample.Sf_category sample _Sample.Sf_framecode PpcA_15N _Sample.Entry_ID 16842 _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 entity_1 [U-15N] . . 1 $PpcA . . 1 . . mM . . . . 16842 2 2 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 16842 2 3 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 16842 2 4 H2O 'natural abundance' . . . . . . 93 . . % . . . . 16842 2 5 D2O 'natural abundance' . . . . . . 7 . . % . . . . 16842 2 stop_ save_ save_PpcA_D2O _Sample.Sf_category sample _Sample.Sf_framecode PpcA_D2O _Sample.Entry_ID 16842 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 entity_1 'natural abundance' . . 1 $PpcA . . 1 . . mM . . . . 16842 3 2 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 16842 3 3 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 16842 3 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16842 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16842 _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 16842 1 pH 7.1 . pH 16842 1 pressure 1 . atm 16842 1 temperature 298 . K 16842 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16842 _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' . . 16842 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16842 1 processing 16842 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16842 _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 . . 16842 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16842 2 stop_ save_ save_PARADYANA _Software.Sf_category software _Software.Sf_framecode PARADYANA _Software.Entry_ID 16842 _Software.ID 3 _Software.Name PARADYANA _Software.Version . _Software.Details 'Extended version of the program DYANA' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Turner . . 16842 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution calculation' 16842 3 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 16842 _Software.ID 4 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 16842 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'rms and mean structure calculations' 16842 4 superimposition 16842 4 'visual inspection' 16842 4 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 16842 _Software.ID 5 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 16842 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Identification and classification of the consensus secondary structure' 16842 5 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 16842 _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 16842 _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 . . . 16842 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 16842 _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 . . . . . . . . . . 2 $PpcA_15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16842 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $PpcA_15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16842 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $PpcA_15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16842 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 1 $PpcA_1H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16842 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $PpcA_1H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16842 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $PpcA_1H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16842 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 16842 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16842 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16842 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 16842 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 6 '2D 1H-1H NOESY' . . . 16842 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 16842 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 ALA HA H 1 3.775 0.004 . 1 . . . . 1 ALA HA . 16842 1 2 . 1 1 1 1 ALA HB1 H 1 1.269 0.000 . 1 . . . . 1 ALA HB1 . 16842 1 3 . 1 1 1 1 ALA HB2 H 1 1.269 0.000 . 1 . . . . 1 ALA HB2 . 16842 1 4 . 1 1 1 1 ALA HB3 H 1 1.269 0.000 . 1 . . . . 1 ALA HB3 . 16842 1 5 . 1 1 2 2 ASP HA H 1 4.814 0.002 . 1 . . . . 2 ASP HA . 16842 1 6 . 1 1 2 2 ASP HB2 H 1 2.200 0.002 . 2 . . . . 2 ASP HB2 . 16842 1 7 . 1 1 2 2 ASP HB3 H 1 3.754 0.004 . 2 . . . . 2 ASP HB3 . 16842 1 8 . 1 1 3 3 ASP H H 1 7.355 0.002 . 1 . . . . 3 ASP H . 16842 1 9 . 1 1 3 3 ASP HA H 1 4.611 0.002 . 1 . . . . 3 ASP HA . 16842 1 10 . 1 1 3 3 ASP HB2 H 1 2.017 0.001 . 2 . . . . 3 ASP HB2 . 16842 1 11 . 1 1 3 3 ASP HB3 H 1 2.059 0.002 . 2 . . . . 3 ASP HB3 . 16842 1 12 . 1 1 3 3 ASP N N 15 116.929 0.000 . 1 . . . . 3 ASP N . 16842 1 13 . 1 1 4 4 ILE H H 1 8.348 0.002 . 1 . . . . 4 ILE H . 16842 1 14 . 1 1 4 4 ILE HA H 1 4.004 0.002 . 1 . . . . 4 ILE HA . 16842 1 15 . 1 1 4 4 ILE HB H 1 1.473 0.004 . 1 . . . . 4 ILE HB . 16842 1 16 . 1 1 4 4 ILE HD11 H 1 -0.486 0.007 . 1 . . . . 4 ILE HD11 . 16842 1 17 . 1 1 4 4 ILE HD12 H 1 -0.486 0.007 . 1 . . . . 4 ILE HD12 . 16842 1 18 . 1 1 4 4 ILE HD13 H 1 -0.486 0.007 . 1 . . . . 4 ILE HD13 . 16842 1 19 . 1 1 4 4 ILE HG12 H 1 0.534 0.003 . 2 . . . . 4 ILE HG12 . 16842 1 20 . 1 1 4 4 ILE HG21 H 1 1.016 0.001 . 1 . . . . 4 ILE HG21 . 16842 1 21 . 1 1 4 4 ILE HG22 H 1 1.016 0.001 . 1 . . . . 4 ILE HG22 . 16842 1 22 . 1 1 4 4 ILE HG23 H 1 1.016 0.001 . 1 . . . . 4 ILE HG23 . 16842 1 23 . 1 1 4 4 ILE N N 15 121.916 0.000 . 1 . . . . 4 ILE N . 16842 1 24 . 1 1 5 5 VAL H H 1 8.792 0.002 . 1 . . . . 5 VAL H . 16842 1 25 . 1 1 5 5 VAL HA H 1 4.494 0.001 . 1 . . . . 5 VAL HA . 16842 1 26 . 1 1 5 5 VAL HB H 1 1.984 0.002 . 1 . . . . 5 VAL HB . 16842 1 27 . 1 1 5 5 VAL HG11 H 1 0.747 0.002 . 1 . . . . 5 VAL HG11 . 16842 1 28 . 1 1 5 5 VAL HG12 H 1 0.747 0.002 . 1 . . . . 5 VAL HG12 . 16842 1 29 . 1 1 5 5 VAL HG13 H 1 0.747 0.002 . 1 . . . . 5 VAL HG13 . 16842 1 30 . 1 1 5 5 VAL HG21 H 1 0.857 0.006 . 1 . . . . 5 VAL HG21 . 16842 1 31 . 1 1 5 5 VAL HG22 H 1 0.857 0.006 . 1 . . . . 5 VAL HG22 . 16842 1 32 . 1 1 5 5 VAL HG23 H 1 0.857 0.006 . 1 . . . . 5 VAL HG23 . 16842 1 33 . 1 1 5 5 VAL N N 15 128.142 0.000 . 1 . . . . 5 VAL N . 16842 1 34 . 1 1 6 6 LEU H H 1 9.545 0.001 . 1 . . . . 6 LEU H . 16842 1 35 . 1 1 6 6 LEU HA H 1 4.963 0.002 . 1 . . . . 6 LEU HA . 16842 1 36 . 1 1 6 6 LEU HB2 H 1 2.501 0.004 . 1 . . . . 6 LEU HB2 . 16842 1 37 . 1 1 6 6 LEU HB3 H 1 2.211 0.005 . 1 . . . . 6 LEU HB3 . 16842 1 38 . 1 1 6 6 LEU HD11 H 1 1.634 0.002 . 1 . . . . 6 LEU HD11 . 16842 1 39 . 1 1 6 6 LEU HD12 H 1 1.634 0.002 . 1 . . . . 6 LEU HD12 . 16842 1 40 . 1 1 6 6 LEU HD13 H 1 1.634 0.002 . 1 . . . . 6 LEU HD13 . 16842 1 41 . 1 1 6 6 LEU HD21 H 1 1.432 0.004 . 1 . . . . 6 LEU HD21 . 16842 1 42 . 1 1 6 6 LEU HD22 H 1 1.432 0.004 . 1 . . . . 6 LEU HD22 . 16842 1 43 . 1 1 6 6 LEU HD23 H 1 1.432 0.004 . 1 . . . . 6 LEU HD23 . 16842 1 44 . 1 1 6 6 LEU HG H 1 2.156 0.005 . 1 . . . . 6 LEU HG . 16842 1 45 . 1 1 6 6 LEU N N 15 133.341 0.000 . 1 . . . . 6 LEU N . 16842 1 46 . 1 1 7 7 LYS H H 1 8.614 0.006 . 1 . . . . 7 LYS H . 16842 1 47 . 1 1 7 7 LYS HA H 1 4.270 0.005 . 1 . . . . 7 LYS HA . 16842 1 48 . 1 1 7 7 LYS HB2 H 1 1.785 0.001 . 2 . . . . 7 LYS HB2 . 16842 1 49 . 1 1 7 7 LYS HB3 H 1 1.921 0.002 . 2 . . . . 7 LYS HB3 . 16842 1 50 . 1 1 7 7 LYS HD2 H 1 1.714 0.000 . 2 . . . . 7 LYS HD2 . 16842 1 51 . 1 1 7 7 LYS HD3 H 1 1.750 0.002 . 2 . . . . 7 LYS HD3 . 16842 1 52 . 1 1 7 7 LYS HE2 H 1 3.062 0.005 . 2 . . . . 7 LYS HE2 . 16842 1 53 . 1 1 7 7 LYS HE3 H 1 3.124 0.001 . 2 . . . . 7 LYS HE3 . 16842 1 54 . 1 1 7 7 LYS HG2 H 1 1.514 0.002 . 2 . . . . 7 LYS HG2 . 16842 1 55 . 1 1 7 7 LYS HG3 H 1 1.642 0.002 . 2 . . . . 7 LYS HG3 . 16842 1 56 . 1 1 7 7 LYS N N 15 124.135 0.000 . 1 . . . . 7 LYS N . 16842 1 57 . 1 1 8 8 ALA H H 1 8.653 0.002 . 1 . . . . 8 ALA H . 16842 1 58 . 1 1 8 8 ALA HA H 1 4.868 0.007 . 1 . . . . 8 ALA HA . 16842 1 59 . 1 1 8 8 ALA HB1 H 1 0.839 0.002 . 1 . . . . 8 ALA HB1 . 16842 1 60 . 1 1 8 8 ALA HB2 H 1 0.839 0.002 . 1 . . . . 8 ALA HB2 . 16842 1 61 . 1 1 8 8 ALA HB3 H 1 0.839 0.002 . 1 . . . . 8 ALA HB3 . 16842 1 62 . 1 1 8 8 ALA N N 15 124.079 0.000 . 1 . . . . 8 ALA N . 16842 1 63 . 1 1 9 9 LYS H H 1 10.359 0.001 . 1 . . . . 9 LYS H . 16842 1 64 . 1 1 9 9 LYS HA H 1 4.012 0.002 . 1 . . . . 9 LYS HA . 16842 1 65 . 1 1 9 9 LYS HB2 H 1 1.959 0.003 . 2 . . . . 9 LYS HB2 . 16842 1 66 . 1 1 9 9 LYS HB3 H 1 1.891 0.002 . 2 . . . . 9 LYS HB3 . 16842 1 67 . 1 1 9 9 LYS HD2 H 1 1.850 0.003 . 2 . . . . 9 LYS HD2 . 16842 1 68 . 1 1 9 9 LYS HE2 H 1 3.176 0.005 . 2 . . . . 9 LYS HE2 . 16842 1 69 . 1 1 9 9 LYS HG2 H 1 1.582 0.003 . 2 . . . . 9 LYS HG2 . 16842 1 70 . 1 1 9 9 LYS N N 15 125.272 0.000 . 1 . . . . 9 LYS N . 16842 1 71 . 1 1 10 10 ASN H H 1 8.849 0.002 . 1 . . . . 10 ASN H . 16842 1 72 . 1 1 10 10 ASN HA H 1 4.289 0.003 . 1 . . . . 10 ASN HA . 16842 1 73 . 1 1 10 10 ASN HB2 H 1 1.877 0.004 . 1 . . . . 10 ASN HB2 . 16842 1 74 . 1 1 10 10 ASN HB3 H 1 2.145 0.005 . 1 . . . . 10 ASN HB3 . 16842 1 75 . 1 1 10 10 ASN HD21 H 1 1.093 0.003 . 2 . . . . 10 ASN HD21 . 16842 1 76 . 1 1 10 10 ASN HD22 H 1 5.463 0.003 . 2 . . . . 10 ASN HD22 . 16842 1 77 . 1 1 10 10 ASN N N 15 114.016 0.000 . 1 . . . . 10 ASN N . 16842 1 78 . 1 1 10 10 ASN ND2 N 15 109.040 0.012 . 1 . . . . 10 ASN ND2 . 16842 1 79 . 1 1 11 11 GLY H H 1 6.963 0.003 . 1 . . . . 11 GLY H . 16842 1 80 . 1 1 11 11 GLY HA2 H 1 3.085 0.003 . 1 . . . . 11 GLY HA2 . 16842 1 81 . 1 1 11 11 GLY HA3 H 1 3.463 0.004 . 1 . . . . 11 GLY HA3 . 16842 1 82 . 1 1 11 11 GLY N N 15 110.585 0.000 . 1 . . . . 11 GLY N . 16842 1 83 . 1 1 12 12 ASP H H 1 8.080 0.002 . 1 . . . . 12 ASP H . 16842 1 84 . 1 1 12 12 ASP HA H 1 4.291 0.005 . 1 . . . . 12 ASP HA . 16842 1 85 . 1 1 12 12 ASP HB2 H 1 2.255 0.005 . 1 . . . . 12 ASP HB2 . 16842 1 86 . 1 1 12 12 ASP HB3 H 1 2.372 0.002 . 1 . . . . 12 ASP HB3 . 16842 1 87 . 1 1 12 12 ASP N N 15 129.379 0.000 . 1 . . . . 12 ASP N . 16842 1 88 . 1 1 13 13 VAL H H 1 8.613 0.003 . 1 . . . . 13 VAL H . 16842 1 89 . 1 1 13 13 VAL HA H 1 4.187 0.003 . 1 . . . . 13 VAL HA . 16842 1 90 . 1 1 13 13 VAL HB H 1 2.368 0.004 . 1 . . . . 13 VAL HB . 16842 1 91 . 1 1 13 13 VAL HG11 H 1 1.529 0.003 . 1 . . . . 13 VAL HG11 . 16842 1 92 . 1 1 13 13 VAL HG12 H 1 1.529 0.003 . 1 . . . . 13 VAL HG12 . 16842 1 93 . 1 1 13 13 VAL HG13 H 1 1.529 0.003 . 1 . . . . 13 VAL HG13 . 16842 1 94 . 1 1 13 13 VAL HG21 H 1 -0.834 0.002 . 1 . . . . 13 VAL HG21 . 16842 1 95 . 1 1 13 13 VAL HG22 H 1 -0.834 0.002 . 1 . . . . 13 VAL HG22 . 16842 1 96 . 1 1 13 13 VAL HG23 H 1 -0.834 0.002 . 1 . . . . 13 VAL HG23 . 16842 1 97 . 1 1 13 13 VAL N N 15 121.753 0.000 . 1 . . . . 13 VAL N . 16842 1 98 . 1 1 14 14 LYS H H 1 9.005 0.001 . 1 . . . . 14 LYS H . 16842 1 99 . 1 1 14 14 LYS HA H 1 4.499 0.002 . 1 . . . . 14 LYS HA . 16842 1 100 . 1 1 14 14 LYS HB2 H 1 1.772 0.005 . 1 . . . . 14 LYS HB2 . 16842 1 101 . 1 1 14 14 LYS HB3 H 1 1.918 0.004 . 1 . . . . 14 LYS HB3 . 16842 1 102 . 1 1 14 14 LYS HD2 H 1 1.630 0.004 . 2 . . . . 14 LYS HD2 . 16842 1 103 . 1 1 14 14 LYS HE2 H 1 2.857 0.000 . 2 . . . . 14 LYS HE2 . 16842 1 104 . 1 1 14 14 LYS HG2 H 1 1.105 0.005 . 2 . . . . 14 LYS HG2 . 16842 1 105 . 1 1 14 14 LYS HG3 H 1 1.247 0.004 . 2 . . . . 14 LYS HG3 . 16842 1 106 . 1 1 14 14 LYS N N 15 129.348 0.000 . 1 . . . . 14 LYS N . 16842 1 107 . 1 1 15 15 PHE H H 1 9.220 0.002 . 1 . . . . 15 PHE H . 16842 1 108 . 1 1 15 15 PHE HA H 1 5.518 0.002 . 1 . . . . 15 PHE HA . 16842 1 109 . 1 1 15 15 PHE HB2 H 1 3.452 0.002 . 1 . . . . 15 PHE HB2 . 16842 1 110 . 1 1 15 15 PHE HB3 H 1 3.266 0.009 . 1 . . . . 15 PHE HB3 . 16842 1 111 . 1 1 15 15 PHE HD1 H 1 6.105 0.001 . 3 . . . . 15 PHE HD1 . 16842 1 112 . 1 1 15 15 PHE HD2 H 1 5.549 0.001 . 3 . . . . 15 PHE HD2 . 16842 1 113 . 1 1 15 15 PHE HE1 H 1 6.239 0.004 . 3 . . . . 15 PHE HE1 . 16842 1 114 . 1 1 15 15 PHE HE2 H 1 0.716 0.002 . 3 . . . . 15 PHE HE2 . 16842 1 115 . 1 1 15 15 PHE HZ H 1 5.905 0.001 . 1 . . . . 15 PHE HZ . 16842 1 116 . 1 1 15 15 PHE N N 15 128.576 0.000 . 1 . . . . 15 PHE N . 16842 1 117 . 1 1 16 16 PRO HA H 1 4.580 0.005 . 1 . . . . 16 PRO HA . 16842 1 118 . 1 1 16 16 PRO HB2 H 1 1.584 0.002 . 2 . . . . 16 PRO HB2 . 16842 1 119 . 1 1 16 16 PRO HD2 H 1 2.692 0.002 . 2 . . . . 16 PRO HD2 . 16842 1 120 . 1 1 16 16 PRO HD3 H 1 4.405 0.001 . 2 . . . . 16 PRO HD3 . 16842 1 121 . 1 1 16 16 PRO HG2 H 1 0.680 0.003 . 1 . . . . 16 PRO HG2 . 16842 1 122 . 1 1 16 16 PRO HG3 H 1 1.838 0.003 . 1 . . . . 16 PRO HG3 . 16842 1 123 . 1 1 17 17 HIS H H 1 6.606 0.001 . 1 . . . . 17 HIS H . 16842 1 124 . 1 1 17 17 HIS HA H 1 0.927 0.004 . 1 . . . . 17 HIS HA . 16842 1 125 . 1 1 17 17 HIS HB2 H 1 0.536 0.004 . 2 . . . . 17 HIS HB2 . 16842 1 126 . 1 1 17 17 HIS HB3 H 1 1.158 0.002 . 2 . . . . 17 HIS HB3 . 16842 1 127 . 1 1 17 17 HIS HD1 H 1 8.681 0.002 . 1 . . . . 17 HIS HD1 . 16842 1 128 . 1 1 17 17 HIS HD2 H 1 -0.484 0.005 . 1 . . . . 17 HIS HD2 . 16842 1 129 . 1 1 17 17 HIS HE1 H 1 1.227 0.004 . 1 . . . . 17 HIS HE1 . 16842 1 130 . 1 1 17 17 HIS N N 15 132.191 0.000 . 1 . . . . 17 HIS N . 16842 1 131 . 1 1 17 17 HIS ND1 N 15 166.694 0.000 . 1 . . . . 17 HIS ND1 . 16842 1 132 . 1 1 18 18 LYS H H 1 7.304 0.003 . 1 . . . . 18 LYS H . 16842 1 133 . 1 1 18 18 LYS HA H 1 2.633 0.003 . 1 . . . . 18 LYS HA . 16842 1 134 . 1 1 18 18 LYS HB2 H 1 0.966 0.002 . 2 . . . . 18 LYS HB2 . 16842 1 135 . 1 1 18 18 LYS HB3 H 1 1.165 0.005 . 2 . . . . 18 LYS HB3 . 16842 1 136 . 1 1 18 18 LYS HD2 H 1 1.022 0.000 . 2 . . . . 18 LYS HD2 . 16842 1 137 . 1 1 18 18 LYS HE2 H 1 2.485 0.007 . 2 . . . . 18 LYS HE2 . 16842 1 138 . 1 1 18 18 LYS HG2 H 1 0.684 0.004 . 2 . . . . 18 LYS HG2 . 16842 1 139 . 1 1 18 18 LYS HG3 H 1 0.748 0.005 . 2 . . . . 18 LYS HG3 . 16842 1 140 . 1 1 18 18 LYS N N 15 118.010 0.000 . 1 . . . . 18 LYS N . 16842 1 141 . 1 1 19 19 ALA H H 1 7.073 0.003 . 1 . . . . 19 ALA H . 16842 1 142 . 1 1 19 19 ALA HA H 1 3.397 0.003 . 1 . . . . 19 ALA HA . 16842 1 143 . 1 1 19 19 ALA HB1 H 1 0.682 0.000 . 1 . . . . 19 ALA HB1 . 16842 1 144 . 1 1 19 19 ALA HB2 H 1 0.682 0.000 . 1 . . . . 19 ALA HB2 . 16842 1 145 . 1 1 19 19 ALA HB3 H 1 0.682 0.000 . 1 . . . . 19 ALA HB3 . 16842 1 146 . 1 1 19 19 ALA N N 15 120.296 0.000 . 1 . . . . 19 ALA N . 16842 1 147 . 1 1 20 20 HIS H H 1 6.332 0.002 . 1 . . . . 20 HIS H . 16842 1 148 . 1 1 20 20 HIS HA H 1 2.503 0.002 . 1 . . . . 20 HIS HA . 16842 1 149 . 1 1 20 20 HIS HB2 H 1 1.053 0.004 . 1 . . . . 20 HIS HB2 . 16842 1 150 . 1 1 20 20 HIS HB3 H 1 1.497 0.003 . 1 . . . . 20 HIS HB3 . 16842 1 151 . 1 1 20 20 HIS HD1 H 1 7.917 0.003 . 1 . . . . 20 HIS HD1 . 16842 1 152 . 1 1 20 20 HIS HD2 H 1 1.106 0.003 . 1 . . . . 20 HIS HD2 . 16842 1 153 . 1 1 20 20 HIS HE1 H 1 1.165 0.002 . 1 . . . . 20 HIS HE1 . 16842 1 154 . 1 1 20 20 HIS N N 15 116.314 0.000 . 1 . . . . 20 HIS N . 16842 1 155 . 1 1 20 20 HIS ND1 N 15 163.583 0.000 . 1 . . . . 20 HIS ND1 . 16842 1 156 . 1 1 21 21 GLN H H 1 6.891 0.002 . 1 . . . . 21 GLN H . 16842 1 157 . 1 1 21 21 GLN HA H 1 4.049 0.004 . 1 . . . . 21 GLN HA . 16842 1 158 . 1 1 21 21 GLN HB2 H 1 1.553 0.005 . 1 . . . . 21 GLN HB2 . 16842 1 159 . 1 1 21 21 GLN HB3 H 1 1.450 0.003 . 1 . . . . 21 GLN HB3 . 16842 1 160 . 1 1 21 21 GLN HE21 H 1 1.103 0.001 . 2 . . . . 21 GLN HE21 . 16842 1 161 . 1 1 21 21 GLN HE22 H 1 4.556 0.001 . 2 . . . . 21 GLN HE22 . 16842 1 162 . 1 1 21 21 GLN HG2 H 1 0.305 0.002 . 2 . . . . 21 GLN HG2 . 16842 1 163 . 1 1 21 21 GLN HG3 H 1 1.328 0.006 . 2 . . . . 21 GLN HG3 . 16842 1 164 . 1 1 21 21 GLN N N 15 117.409 0.000 . 1 . . . . 21 GLN N . 16842 1 165 . 1 1 21 21 GLN NE2 N 15 105.393 0.056 . 1 . . . . 21 GLN NE2 . 16842 1 166 . 1 1 22 22 LYS H H 1 6.632 0.003 . 1 . . . . 22 LYS H . 16842 1 167 . 1 1 22 22 LYS HA H 1 4.013 0.002 . 1 . . . . 22 LYS HA . 16842 1 168 . 1 1 22 22 LYS HB2 H 1 1.529 0.003 . 2 . . . . 22 LYS HB2 . 16842 1 169 . 1 1 22 22 LYS HB3 H 1 1.615 0.003 . 2 . . . . 22 LYS HB3 . 16842 1 170 . 1 1 22 22 LYS HD2 H 1 1.449 0.005 . 2 . . . . 22 LYS HD2 . 16842 1 171 . 1 1 22 22 LYS HE2 H 1 2.785 0.001 . 2 . . . . 22 LYS HE2 . 16842 1 172 . 1 1 22 22 LYS HG2 H 1 1.208 0.005 . 2 . . . . 22 LYS HG2 . 16842 1 173 . 1 1 22 22 LYS HG3 H 1 1.277 0.002 . 2 . . . . 22 LYS HG3 . 16842 1 174 . 1 1 22 22 LYS N N 15 115.057 0.000 . 1 . . . . 22 LYS N . 16842 1 175 . 1 1 23 23 ALA H H 1 6.991 0.002 . 1 . . . . 23 ALA H . 16842 1 176 . 1 1 23 23 ALA HA H 1 4.217 0.003 . 1 . . . . 23 ALA HA . 16842 1 177 . 1 1 23 23 ALA HB1 H 1 1.227 0.002 . 1 . . . . 23 ALA HB1 . 16842 1 178 . 1 1 23 23 ALA HB2 H 1 1.227 0.002 . 1 . . . . 23 ALA HB2 . 16842 1 179 . 1 1 23 23 ALA HB3 H 1 1.227 0.002 . 1 . . . . 23 ALA HB3 . 16842 1 180 . 1 1 23 23 ALA N N 15 120.221 0.000 . 1 . . . . 23 ALA N . 16842 1 181 . 1 1 24 24 VAL H H 1 8.386 0.003 . 1 . . . . 24 VAL H . 16842 1 182 . 1 1 24 24 VAL HA H 1 4.615 0.001 . 1 . . . . 24 VAL HA . 16842 1 183 . 1 1 24 24 VAL HB H 1 2.728 0.002 . 1 . . . . 24 VAL HB . 16842 1 184 . 1 1 24 24 VAL HG11 H 1 1.535 0.002 . 1 . . . . 24 VAL HG11 . 16842 1 185 . 1 1 24 24 VAL HG12 H 1 1.535 0.002 . 1 . . . . 24 VAL HG12 . 16842 1 186 . 1 1 24 24 VAL HG13 H 1 1.535 0.002 . 1 . . . . 24 VAL HG13 . 16842 1 187 . 1 1 24 24 VAL HG21 H 1 1.306 0.002 . 1 . . . . 24 VAL HG21 . 16842 1 188 . 1 1 24 24 VAL HG22 H 1 1.306 0.002 . 1 . . . . 24 VAL HG22 . 16842 1 189 . 1 1 24 24 VAL HG23 H 1 1.306 0.002 . 1 . . . . 24 VAL HG23 . 16842 1 190 . 1 1 24 24 VAL N N 15 120.630 0.000 . 1 . . . . 24 VAL N . 16842 1 191 . 1 1 25 25 PRO HA H 1 4.770 0.003 . 1 . . . . 25 PRO HA . 16842 1 192 . 1 1 25 25 PRO HB2 H 1 2.199 0.003 . 2 . . . . 25 PRO HB2 . 16842 1 193 . 1 1 25 25 PRO HB3 H 1 2.385 0.002 . 2 . . . . 25 PRO HB3 . 16842 1 194 . 1 1 25 25 PRO HD2 H 1 3.676 0.004 . 2 . . . . 25 PRO HD2 . 16842 1 195 . 1 1 25 25 PRO HD3 H 1 3.898 0.001 . 2 . . . . 25 PRO HD3 . 16842 1 196 . 1 1 25 25 PRO HG2 H 1 2.094 0.002 . 2 . . . . 25 PRO HG2 . 16842 1 197 . 1 1 26 26 ASP H H 1 7.827 0.004 . 1 . . . . 26 ASP H . 16842 1 198 . 1 1 26 26 ASP HA H 1 5.107 0.003 . 1 . . . . 26 ASP HA . 16842 1 199 . 1 1 26 26 ASP HB2 H 1 2.763 0.003 . 1 . . . . 26 ASP HB2 . 16842 1 200 . 1 1 26 26 ASP HB3 H 1 3.011 0.007 . 1 . . . . 26 ASP HB3 . 16842 1 201 . 1 1 26 26 ASP N N 15 117.455 0.000 . 1 . . . . 26 ASP N . 16842 1 202 . 1 1 27 27 CYS H H 1 8.574 0.004 . 1 . . . . 27 CYS H . 16842 1 203 . 1 1 27 27 CYS HA H 1 4.986 0.003 . 1 . . . . 27 CYS HA . 16842 1 204 . 1 1 27 27 CYS HB2 H 1 2.582 0.005 . 2 . . . . 27 CYS HB2 . 16842 1 205 . 1 1 27 27 CYS HB3 H 1 2.480 0.005 . 2 . . . . 27 CYS HB3 . 16842 1 206 . 1 1 27 27 CYS N N 15 123.666 0.000 . 1 . . . . 27 CYS N . 16842 1 207 . 1 1 28 28 LYS H H 1 8.107 0.002 . 1 . . . . 28 LYS H . 16842 1 208 . 1 1 28 28 LYS HA H 1 3.519 0.003 . 1 . . . . 28 LYS HA . 16842 1 209 . 1 1 28 28 LYS HB2 H 1 1.265 0.004 . 2 . . . . 28 LYS HB2 . 16842 1 210 . 1 1 28 28 LYS HB3 H 1 1.737 0.001 . 2 . . . . 28 LYS HB3 . 16842 1 211 . 1 1 28 28 LYS HD2 H 1 1.605 0.000 . 2 . . . . 28 LYS HD2 . 16842 1 212 . 1 1 28 28 LYS HE2 H 1 2.905 0.002 . 2 . . . . 28 LYS HE2 . 16842 1 213 . 1 1 28 28 LYS HG2 H 1 1.634 0.001 . 2 . . . . 28 LYS HG2 . 16842 1 214 . 1 1 28 28 LYS HG3 H 1 1.334 0.001 . 2 . . . . 28 LYS HG3 . 16842 1 215 . 1 1 28 28 LYS N N 15 114.398 0.000 . 1 . . . . 28 LYS N . 16842 1 216 . 1 1 29 29 LYS H H 1 7.776 0.003 . 1 . . . . 29 LYS H . 16842 1 217 . 1 1 29 29 LYS HA H 1 4.061 0.003 . 1 . . . . 29 LYS HA . 16842 1 218 . 1 1 29 29 LYS HB2 H 1 1.894 0.003 . 2 . . . . 29 LYS HB2 . 16842 1 219 . 1 1 29 29 LYS HB3 H 1 2.158 0.002 . 2 . . . . 29 LYS HB3 . 16842 1 220 . 1 1 29 29 LYS HD2 H 1 1.970 0.002 . 2 . . . . 29 LYS HD2 . 16842 1 221 . 1 1 29 29 LYS HD3 H 1 2.067 0.000 . 2 . . . . 29 LYS HD3 . 16842 1 222 . 1 1 29 29 LYS HE2 H 1 3.370 0.003 . 2 . . . . 29 LYS HE2 . 16842 1 223 . 1 1 29 29 LYS HG2 H 1 1.819 0.003 . 2 . . . . 29 LYS HG2 . 16842 1 224 . 1 1 29 29 LYS HG3 H 1 2.248 0.004 . 2 . . . . 29 LYS HG3 . 16842 1 225 . 1 1 29 29 LYS N N 15 118.555 0.000 . 1 . . . . 29 LYS N . 16842 1 226 . 1 1 30 30 CYS H H 1 6.309 0.004 . 1 . . . . 30 CYS HN . 16842 1 227 . 1 1 30 30 CYS HA H 1 4.654 0.005 . 1 . . . . 30 CYS HA . 16842 1 228 . 1 1 30 30 CYS HB2 H 1 1.026 0.004 . 1 . . . . 30 CYS HB2 . 16842 1 229 . 1 1 30 30 CYS HB3 H 1 2.264 0.002 . 1 . . . . 30 CYS HB3 . 16842 1 230 . 1 1 30 30 CYS N N 15 111.535 0.002 . 1 . . . . 30 CYS N . 16842 1 231 . 1 1 31 31 HIS H H 1 7.125 0.002 . 1 . . . . 31 HIS H . 16842 1 232 . 1 1 31 31 HIS HA H 1 3.118 0.005 . 1 . . . . 31 HIS HA . 16842 1 233 . 1 1 31 31 HIS HB2 H 1 0.898 0.003 . 2 . . . . 31 HIS HB2 . 16842 1 234 . 1 1 31 31 HIS HD1 H 1 8.500 0.002 . 1 . . . . 31 HIS HD1 . 16842 1 235 . 1 1 31 31 HIS HD2 H 1 0.563 0.002 . 1 . . . . 31 HIS HD2 . 16842 1 236 . 1 1 31 31 HIS HE1 H 1 1.394 0.003 . 1 . . . . 31 HIS HE1 . 16842 1 237 . 1 1 31 31 HIS N N 15 118.451 0.000 . 1 . . . . 31 HIS N . 16842 1 238 . 1 1 31 31 HIS ND1 N 15 163.533 0.000 . 1 . . . . 31 HIS ND1 . 16842 1 239 . 1 1 32 32 GLU H H 1 8.019 0.003 . 1 . . . . 32 GLU H . 16842 1 240 . 1 1 32 32 GLU HA H 1 3.722 0.002 . 1 . . . . 32 GLU HA . 16842 1 241 . 1 1 32 32 GLU HB2 H 1 1.740 0.004 . 2 . . . . 32 GLU HB2 . 16842 1 242 . 1 1 32 32 GLU HB3 H 1 1.858 0.005 . 2 . . . . 32 GLU HB3 . 16842 1 243 . 1 1 32 32 GLU HG2 H 1 2.062 0.005 . 2 . . . . 32 GLU HG2 . 16842 1 244 . 1 1 32 32 GLU N N 15 125.219 0.000 . 1 . . . . 32 GLU N . 16842 1 245 . 1 1 33 33 LYS H H 1 8.211 0.004 . 1 . . . . 33 LYS H . 16842 1 246 . 1 1 33 33 LYS HA H 1 4.245 0.005 . 1 . . . . 33 LYS HA . 16842 1 247 . 1 1 33 33 LYS HB2 H 1 1.433 0.004 . 1 . . . . 33 LYS HB2 . 16842 1 248 . 1 1 33 33 LYS HB3 H 1 1.887 0.002 . 1 . . . . 33 LYS HB3 . 16842 1 249 . 1 1 33 33 LYS HD2 H 1 1.522 0.001 . 2 . . . . 33 LYS HD2 . 16842 1 250 . 1 1 33 33 LYS HE2 H 1 2.869 0.005 . 2 . . . . 33 LYS HE2 . 16842 1 251 . 1 1 33 33 LYS HG2 H 1 1.172 0.004 . 2 . . . . 33 LYS HG2 . 16842 1 252 . 1 1 33 33 LYS HG3 H 1 1.299 0.005 . 2 . . . . 33 LYS HG3 . 16842 1 253 . 1 1 33 33 LYS N N 15 114.956 0.000 . 1 . . . . 33 LYS N . 16842 1 254 . 1 1 34 34 GLY H H 1 6.658 0.003 . 1 . . . . 34 GLY H . 16842 1 255 . 1 1 34 34 GLY HA2 H 1 3.351 0.003 . 2 . . . . 34 GLY HA2 . 16842 1 256 . 1 1 34 34 GLY HA3 H 1 4.026 0.002 . 2 . . . . 34 GLY HA3 . 16842 1 257 . 1 1 34 34 GLY N N 15 107.392 0.000 . 1 . . . . 34 GLY N . 16842 1 258 . 1 1 35 35 PRO HA H 1 0.741 0.002 . 1 . . . . 35 PRO HA . 16842 1 259 . 1 1 35 35 PRO HB2 H 1 1.692 0.005 . 2 . . . . 35 PRO HB2 . 16842 1 260 . 1 1 35 35 PRO HB3 H 1 1.734 0.004 . 2 . . . . 35 PRO HB3 . 16842 1 261 . 1 1 35 35 PRO HD2 H 1 3.131 0.004 . 2 . . . . 35 PRO HD2 . 16842 1 262 . 1 1 35 35 PRO HD3 H 1 3.223 0.002 . 2 . . . . 35 PRO HD3 . 16842 1 263 . 1 1 35 35 PRO HG2 H 1 1.156 0.004 . 2 . . . . 35 PRO HG2 . 16842 1 264 . 1 1 35 35 PRO HG3 H 1 2.073 0.001 . 2 . . . . 35 PRO HG3 . 16842 1 265 . 1 1 36 36 GLY H H 1 3.888 0.004 . 1 . . . . 36 GLY H . 16842 1 266 . 1 1 36 36 GLY HA2 H 1 3.362 0.003 . 2 . . . . 36 GLY HA2 . 16842 1 267 . 1 1 36 36 GLY HA3 H 1 4.023 0.002 . 2 . . . . 36 GLY HA3 . 16842 1 268 . 1 1 36 36 GLY N N 15 109.171 0.000 . 1 . . . . 36 GLY N . 16842 1 269 . 1 1 37 37 LYS H H 1 7.982 0.003 . 1 . . . . 37 LYS H . 16842 1 270 . 1 1 37 37 LYS HA H 1 4.121 0.002 . 1 . . . . 37 LYS HA . 16842 1 271 . 1 1 37 37 LYS HB2 H 1 1.694 0.001 . 2 . . . . 37 LYS HB2 . 16842 1 272 . 1 1 37 37 LYS HD2 H 1 1.915 0.001 . 2 . . . . 37 LYS HD2 . 16842 1 273 . 1 1 37 37 LYS HG2 H 1 1.644 0.002 . 2 . . . . 37 LYS HG2 . 16842 1 274 . 1 1 37 37 LYS HG3 H 1 1.798 0.000 . 2 . . . . 37 LYS HG3 . 16842 1 275 . 1 1 37 37 LYS N N 15 116.609 0.000 . 1 . . . . 37 LYS N . 16842 1 276 . 1 1 38 38 ILE H H 1 10.233 0.003 . 1 . . . . 38 ILE H . 16842 1 277 . 1 1 38 38 ILE HA H 1 3.718 0.002 . 1 . . . . 38 ILE HA . 16842 1 278 . 1 1 38 38 ILE HB H 1 1.599 0.003 . 1 . . . . 38 ILE HB . 16842 1 279 . 1 1 38 38 ILE HD11 H 1 -0.470 0.002 . 1 . . . . 38 ILE HD11 . 16842 1 280 . 1 1 38 38 ILE HD12 H 1 -0.470 0.002 . 1 . . . . 38 ILE HD12 . 16842 1 281 . 1 1 38 38 ILE HD13 H 1 -0.470 0.002 . 1 . . . . 38 ILE HD13 . 16842 1 282 . 1 1 38 38 ILE HG12 H 1 -0.203 0.003 . 1 . . . . 38 ILE HG12 . 16842 1 283 . 1 1 38 38 ILE HG13 H 1 0.660 0.006 . 1 . . . . 38 ILE HG13 . 16842 1 284 . 1 1 38 38 ILE HG21 H 1 0.827 0.003 . 1 . . . . 38 ILE HG21 . 16842 1 285 . 1 1 38 38 ILE HG22 H 1 0.827 0.003 . 1 . . . . 38 ILE HG22 . 16842 1 286 . 1 1 38 38 ILE HG23 H 1 0.827 0.003 . 1 . . . . 38 ILE HG23 . 16842 1 287 . 1 1 38 38 ILE N N 15 128.245 0.000 . 1 . . . . 38 ILE N . 16842 1 288 . 1 1 39 39 GLU H H 1 8.626 0.004 . 1 . . . . 39 GLU H . 16842 1 289 . 1 1 39 39 GLU HA H 1 4.050 0.002 . 1 . . . . 39 GLU HA . 16842 1 290 . 1 1 39 39 GLU HB2 H 1 1.893 0.003 . 2 . . . . 39 GLU HB2 . 16842 1 291 . 1 1 39 39 GLU HG2 H 1 2.206 0.004 . 2 . . . . 39 GLU HG2 . 16842 1 292 . 1 1 39 39 GLU N N 15 130.735 0.000 . 1 . . . . 39 GLU N . 16842 1 293 . 1 1 40 40 GLY H H 1 9.163 0.002 . 1 . . . . 40 GLY H . 16842 1 294 . 1 1 40 40 GLY HA2 H 1 3.809 0.008 . 2 . . . . 40 GLY HA2 . 16842 1 295 . 1 1 40 40 GLY HA3 H 1 4.136 0.006 . 2 . . . . 40 GLY HA3 . 16842 1 296 . 1 1 40 40 GLY N N 15 113.031 0.000 . 1 . . . . 40 GLY N . 16842 1 297 . 1 1 41 41 PHE H H 1 8.006 0.005 . 1 . . . . 41 PHE H . 16842 1 298 . 1 1 41 41 PHE HA H 1 4.408 0.002 . 1 . . . . 41 PHE HA . 16842 1 299 . 1 1 41 41 PHE HB2 H 1 3.369 0.002 . 1 . . . . 41 PHE HB2 . 16842 1 300 . 1 1 41 41 PHE HB3 H 1 3.293 0.002 . 1 . . . . 41 PHE HB3 . 16842 1 301 . 1 1 41 41 PHE HD2 H 1 7.654 0.004 . 3 . . . . 41 PHE HD2 . 16842 1 302 . 1 1 41 41 PHE HE2 H 1 7.993 0.007 . 3 . . . . 41 PHE HE2 . 16842 1 303 . 1 1 41 41 PHE HZ H 1 8.257 0.003 . 1 . . . . 41 PHE HZ . 16842 1 304 . 1 1 41 41 PHE N N 15 121.572 0.000 . 1 . . . . 41 PHE N . 16842 1 305 . 1 1 42 42 GLY H H 1 5.929 0.004 . 1 . . . . 42 GLY H . 16842 1 306 . 1 1 42 42 GLY HA2 H 1 4.286 0.003 . 2 . . . . 42 GLY HA2 . 16842 1 307 . 1 1 42 42 GLY N N 15 114.663 0.000 . 1 . . . . 42 GLY N . 16842 1 308 . 1 1 43 43 LYS H H 1 8.962 0.002 . 1 . . . . 43 LYS H . 16842 1 309 . 1 1 43 43 LYS HA H 1 2.433 0.004 . 1 . . . . 43 LYS HA . 16842 1 310 . 1 1 43 43 LYS HB2 H 1 1.394 0.003 . 2 . . . . 43 LYS HB2 . 16842 1 311 . 1 1 43 43 LYS HD2 H 1 1.288 0.003 . 2 . . . . 43 LYS HD2 . 16842 1 312 . 1 1 43 43 LYS HD3 H 1 -0.599 0.002 . 2 . . . . 43 LYS HD3 . 16842 1 313 . 1 1 43 43 LYS HE2 H 1 2.177 0.001 . 2 . . . . 43 LYS HE2 . 16842 1 314 . 1 1 43 43 LYS HE3 H 1 2.268 0.003 . 2 . . . . 43 LYS HE3 . 16842 1 315 . 1 1 43 43 LYS HG2 H 1 -1.275 0.002 . 2 . . . . 43 LYS HG2 . 16842 1 316 . 1 1 43 43 LYS HG3 H 1 1.757 0.001 . 2 . . . . 43 LYS HG3 . 16842 1 317 . 1 1 43 43 LYS N N 15 122.906 0.000 . 1 . . . . 43 LYS N . 16842 1 318 . 1 1 44 44 GLU H H 1 8.071 0.002 . 1 . . . . 44 GLU H . 16842 1 319 . 1 1 44 44 GLU HA H 1 3.117 0.003 . 1 . . . . 44 GLU HA . 16842 1 320 . 1 1 44 44 GLU HB2 H 1 1.617 0.006 . 2 . . . . 44 GLU HB2 . 16842 1 321 . 1 1 44 44 GLU HB3 H 1 1.668 0.004 . 2 . . . . 44 GLU HB3 . 16842 1 322 . 1 1 44 44 GLU HG2 H 1 1.964 0.001 . 2 . . . . 44 GLU HG2 . 16842 1 323 . 1 1 44 44 GLU HG3 H 1 2.004 0.004 . 2 . . . . 44 GLU HG3 . 16842 1 324 . 1 1 44 44 GLU N N 15 114.891 0.000 . 1 . . . . 44 GLU N . 16842 1 325 . 1 1 45 45 MET H H 1 7.647 0.004 . 1 . . . . 45 MET H . 16842 1 326 . 1 1 45 45 MET HA H 1 3.931 0.003 . 1 . . . . 45 MET HA . 16842 1 327 . 1 1 45 45 MET HB2 H 1 2.399 0.003 . 2 . . . . 45 MET HB2 . 16842 1 328 . 1 1 45 45 MET HB3 H 1 1.762 0.004 . 2 . . . . 45 MET HB3 . 16842 1 329 . 1 1 45 45 MET HE1 H 1 2.119 0.003 . 1 . . . . 45 MET HE1 . 16842 1 330 . 1 1 45 45 MET HE2 H 1 2.119 0.003 . 1 . . . . 45 MET HE2 . 16842 1 331 . 1 1 45 45 MET HE3 H 1 2.119 0.003 . 1 . . . . 45 MET HE3 . 16842 1 332 . 1 1 45 45 MET HG2 H 1 2.612 0.002 . 2 . . . . 45 MET HG2 . 16842 1 333 . 1 1 45 45 MET HG3 H 1 1.674 0.005 . 2 . . . . 45 MET HG3 . 16842 1 334 . 1 1 45 45 MET N N 15 117.869 0.000 . 1 . . . . 45 MET N . 16842 1 335 . 1 1 46 46 ALA H H 1 8.009 0.004 . 1 . . . . 46 ALA H . 16842 1 336 . 1 1 46 46 ALA HA H 1 4.095 0.003 . 1 . . . . 46 ALA HA . 16842 1 337 . 1 1 46 46 ALA HB1 H 1 0.817 0.002 . 1 . . . . 46 ALA HB1 . 16842 1 338 . 1 1 46 46 ALA HB2 H 1 0.817 0.002 . 1 . . . . 46 ALA HB2 . 16842 1 339 . 1 1 46 46 ALA HB3 H 1 0.817 0.002 . 1 . . . . 46 ALA HB3 . 16842 1 340 . 1 1 46 46 ALA N N 15 122.299 0.000 . 1 . . . . 46 ALA N . 16842 1 341 . 1 1 47 47 HIS H H 1 6.989 0.002 . 1 . . . . 47 HIS H . 16842 1 342 . 1 1 47 47 HIS HA H 1 2.763 0.004 . 1 . . . . 47 HIS HA . 16842 1 343 . 1 1 47 47 HIS HB2 H 1 1.419 0.004 . 2 . . . . 47 HIS HB2 . 16842 1 344 . 1 1 47 47 HIS HB3 H 1 1.564 0.007 . 2 . . . . 47 HIS HB3 . 16842 1 345 . 1 1 47 47 HIS HD1 H 1 9.601 0.002 . 1 . . . . 47 HIS HD1 . 16842 1 346 . 1 1 47 47 HIS HD2 H 1 0.700 0.005 . 1 . . . . 47 HIS HD2 . 16842 1 347 . 1 1 47 47 HIS HE1 H 1 1.498 0.000 . 1 . . . . 47 HIS HE1 . 16842 1 348 . 1 1 47 47 HIS N N 15 113.277 0.000 . 1 . . . . 47 HIS N . 16842 1 349 . 1 1 47 47 HIS ND1 N 15 164.829 0.000 . 1 . . . . 47 HIS ND1 . 16842 1 350 . 1 1 48 48 GLY H H 1 6.716 0.002 . 1 . . . . 48 GLY H . 16842 1 351 . 1 1 48 48 GLY HA2 H 1 4.029 0.003 . 1 . . . . 48 GLY HA2 . 16842 1 352 . 1 1 48 48 GLY HA3 H 1 3.355 0.001 . 1 . . . . 48 GLY HA3 . 16842 1 353 . 1 1 48 48 GLY N N 15 109.441 0.000 . 1 . . . . 48 GLY N . 16842 1 354 . 1 1 49 49 LYS H H 1 8.754 0.002 . 1 . . . . 49 LYS H . 16842 1 355 . 1 1 49 49 LYS HA H 1 3.748 0.003 . 1 . . . . 49 LYS HA . 16842 1 356 . 1 1 49 49 LYS HB2 H 1 1.888 0.002 . 2 . . . . 49 LYS HB2 . 16842 1 357 . 1 1 49 49 LYS HD2 H 1 1.674 0.002 . 2 . . . . 49 LYS HD2 . 16842 1 358 . 1 1 49 49 LYS HE2 H 1 2.996 0.001 . 2 . . . . 49 LYS HE2 . 16842 1 359 . 1 1 49 49 LYS HG2 H 1 1.471 0.003 . 2 . . . . 49 LYS HG2 . 16842 1 360 . 1 1 49 49 LYS N N 15 124.763 0.000 . 1 . . . . 49 LYS N . 16842 1 361 . 1 1 50 50 GLY H H 1 8.484 0.003 . 1 . . . . 50 GLY H . 16842 1 362 . 1 1 50 50 GLY HA2 H 1 4.408 0.001 . 1 . . . . 50 GLY HA2 . 16842 1 363 . 1 1 50 50 GLY HA3 H 1 3.746 0.004 . 1 . . . . 50 GLY HA3 . 16842 1 364 . 1 1 50 50 GLY N N 15 105.588 0.000 . 1 . . . . 50 GLY N . 16842 1 365 . 1 1 51 51 CYS H H 1 6.721 0.002 . 1 . . . . 51 CYS H . 16842 1 366 . 1 1 51 51 CYS HA H 1 5.646 0.003 . 1 . . . . 51 CYS HA . 16842 1 367 . 1 1 51 51 CYS HB2 H 1 3.610 0.002 . 1 . . . . 51 CYS HB2 . 16842 1 368 . 1 1 51 51 CYS HB3 H 1 2.627 0.001 . 1 . . . . 51 CYS HB3 . 16842 1 369 . 1 1 51 51 CYS N N 15 111.007 0.000 . 1 . . . . 51 CYS N . 16842 1 370 . 1 1 52 52 LYS H H 1 7.998 0.002 . 1 . . . . 52 LYS H . 16842 1 371 . 1 1 52 52 LYS HA H 1 2.504 0.003 . 1 . . . . 52 LYS HA . 16842 1 372 . 1 1 52 52 LYS HB2 H 1 1.289 0.003 . 2 . . . . 52 LYS HB2 . 16842 1 373 . 1 1 52 52 LYS HG2 H 1 1.038 0.005 . 2 . . . . 52 LYS HG2 . 16842 1 374 . 1 1 52 52 LYS HG3 H 1 1.081 0.004 . 2 . . . . 52 LYS HG3 . 16842 1 375 . 1 1 52 52 LYS N N 15 120.154 0.000 . 1 . . . . 52 LYS N . 16842 1 376 . 1 1 53 53 GLY H H 1 8.521 0.002 . 1 . . . . 53 GLY H . 16842 1 377 . 1 1 53 53 GLY HA2 H 1 3.591 0.002 . 1 . . . . 53 GLY HA2 . 16842 1 378 . 1 1 53 53 GLY HA3 H 1 3.349 0.003 . 1 . . . . 53 GLY HA3 . 16842 1 379 . 1 1 53 53 GLY N N 15 102.454 0.000 . 1 . . . . 53 GLY N . 16842 1 380 . 1 1 54 54 CYS H H 1 6.597 0.002 . 1 . . . . 54 CYS HN . 16842 1 381 . 1 1 54 54 CYS HA H 1 4.423 0.002 . 1 . . . . 54 CYS HA . 16842 1 382 . 1 1 54 54 CYS HB2 H 1 2.452 0.003 . 2 . . . . 54 CYS HB2 . 16842 1 383 . 1 1 54 54 CYS HB3 H 1 3.709 0.005 . 2 . . . . 54 CYS HB3 . 16842 1 384 . 1 1 54 54 CYS N N 15 120.751 0.005 . 1 . . . . 54 CYS N . 16842 1 385 . 1 1 55 55 HIS H H 1 5.405 0.002 . 1 . . . . 55 HIS H . 16842 1 386 . 1 1 55 55 HIS HA H 1 3.741 0.005 . 1 . . . . 55 HIS HA . 16842 1 387 . 1 1 55 55 HIS HB2 H 1 1.649 0.006 . 1 . . . . 55 HIS HB2 . 16842 1 388 . 1 1 55 55 HIS HB3 H 1 1.427 0.006 . 1 . . . . 55 HIS HB3 . 16842 1 389 . 1 1 55 55 HIS HD1 H 1 9.601 0.002 . 1 . . . . 55 HIS HD1 . 16842 1 390 . 1 1 55 55 HIS HD2 H 1 1.085 0.003 . 1 . . . . 55 HIS HD2 . 16842 1 391 . 1 1 55 55 HIS HE1 H 1 1.590 0.003 . 1 . . . . 55 HIS HE1 . 16842 1 392 . 1 1 55 55 HIS N N 15 117.652 0.000 . 1 . . . . 55 HIS N . 16842 1 393 . 1 1 55 55 HIS ND1 N 15 164.845 0.000 . 1 . . . . 55 HIS ND1 . 16842 1 394 . 1 1 56 56 GLU H H 1 7.993 0.002 . 1 . . . . 56 GLU H . 16842 1 395 . 1 1 56 56 GLU HA H 1 3.648 0.003 . 1 . . . . 56 GLU HA . 16842 1 396 . 1 1 56 56 GLU HB2 H 1 1.954 0.003 . 2 . . . . 56 GLU HB2 . 16842 1 397 . 1 1 56 56 GLU HB3 H 1 1.785 0.001 . 2 . . . . 56 GLU HB3 . 16842 1 398 . 1 1 56 56 GLU HG2 H 1 1.863 0.001 . 2 . . . . 56 GLU HG2 . 16842 1 399 . 1 1 56 56 GLU HG3 H 1 2.116 0.005 . 2 . . . . 56 GLU HG3 . 16842 1 400 . 1 1 56 56 GLU N N 15 116.899 0.000 . 1 . . . . 56 GLU N . 16842 1 401 . 1 1 57 57 GLU H H 1 7.527 0.002 . 1 . . . . 57 GLU H . 16842 1 402 . 1 1 57 57 GLU HA H 1 4.041 0.002 . 1 . . . . 57 GLU HA . 16842 1 403 . 1 1 57 57 GLU HB2 H 1 2.207 0.003 . 2 . . . . 57 GLU HB2 . 16842 1 404 . 1 1 57 57 GLU HG2 H 1 2.326 0.004 . 2 . . . . 57 GLU HG2 . 16842 1 405 . 1 1 57 57 GLU HG3 H 1 2.394 0.001 . 2 . . . . 57 GLU HG3 . 16842 1 406 . 1 1 57 57 GLU N N 15 120.415 0.000 . 1 . . . . 57 GLU N . 16842 1 407 . 1 1 58 58 MET H H 1 8.859 0.002 . 1 . . . . 58 MET H . 16842 1 408 . 1 1 58 58 MET HA H 1 4.378 0.003 . 1 . . . . 58 MET HA . 16842 1 409 . 1 1 58 58 MET HB2 H 1 2.239 0.004 . 1 . . . . 58 MET HB2 . 16842 1 410 . 1 1 58 58 MET HB3 H 1 2.410 0.003 . 1 . . . . 58 MET HB3 . 16842 1 411 . 1 1 58 58 MET HE1 H 1 2.667 0.003 . 1 . . . . 58 MET HE1 . 16842 1 412 . 1 1 58 58 MET HE2 H 1 2.667 0.003 . 1 . . . . 58 MET HE2 . 16842 1 413 . 1 1 58 58 MET HE3 H 1 2.667 0.003 . 1 . . . . 58 MET HE3 . 16842 1 414 . 1 1 58 58 MET HG2 H 1 2.969 0.004 . 2 . . . . 58 MET HG2 . 16842 1 415 . 1 1 58 58 MET HG3 H 1 3.420 0.001 . 2 . . . . 58 MET HG3 . 16842 1 416 . 1 1 58 58 MET N N 15 115.185 0.000 . 1 . . . . 58 MET N . 16842 1 417 . 1 1 59 59 LYS H H 1 7.711 0.002 . 1 . . . . 59 LYS H . 16842 1 418 . 1 1 59 59 LYS HA H 1 3.730 0.004 . 1 . . . . 59 LYS HA . 16842 1 419 . 1 1 59 59 LYS HB2 H 1 2.167 0.002 . 2 . . . . 59 LYS HB2 . 16842 1 420 . 1 1 59 59 LYS HB3 H 1 1.378 0.002 . 2 . . . . 59 LYS HB3 . 16842 1 421 . 1 1 59 59 LYS HD2 H 1 1.951 0.004 . 2 . . . . 59 LYS HD2 . 16842 1 422 . 1 1 59 59 LYS HG2 H 1 1.339 0.003 . 2 . . . . 59 LYS HG2 . 16842 1 423 . 1 1 59 59 LYS N N 15 114.315 0.000 . 1 . . . . 59 LYS N . 16842 1 424 . 1 1 60 60 LYS H H 1 7.592 0.003 . 1 . . . . 60 LYS H . 16842 1 425 . 1 1 60 60 LYS HA H 1 4.311 0.001 . 1 . . . . 60 LYS HA . 16842 1 426 . 1 1 60 60 LYS HB2 H 1 1.666 0.004 . 2 . . . . 60 LYS HB2 . 16842 1 427 . 1 1 60 60 LYS HB3 H 1 2.098 0.003 . 2 . . . . 60 LYS HB3 . 16842 1 428 . 1 1 60 60 LYS HD2 H 1 1.894 0.000 . 2 . . . . 60 LYS HD2 . 16842 1 429 . 1 1 60 60 LYS HD3 H 1 1.798 0.000 . 2 . . . . 60 LYS HD3 . 16842 1 430 . 1 1 60 60 LYS HE2 H 1 3.306 0.002 . 2 . . . . 60 LYS HE2 . 16842 1 431 . 1 1 60 60 LYS HG2 H 1 1.624 0.004 . 2 . . . . 60 LYS HG2 . 16842 1 432 . 1 1 60 60 LYS HG3 H 1 2.054 0.005 . 2 . . . . 60 LYS HG3 . 16842 1 433 . 1 1 60 60 LYS N N 15 118.457 0.000 . 1 . . . . 60 LYS N . 16842 1 434 . 1 1 61 61 GLY H H 1 7.566 0.001 . 1 . . . . 61 GLY H . 16842 1 435 . 1 1 61 61 GLY HA2 H 1 2.558 0.003 . 1 . . . . 61 GLY HA2 . 16842 1 436 . 1 1 61 61 GLY HA3 H 1 1.148 0.006 . 1 . . . . 61 GLY HA3 . 16842 1 437 . 1 1 61 61 GLY N N 15 103.599 0.000 . 1 . . . . 61 GLY N . 16842 1 438 . 1 1 62 62 PRO HA H 1 3.980 0.001 . 1 . . . . 62 PRO HA . 16842 1 439 . 1 1 62 62 PRO HB2 H 1 1.974 0.002 . 2 . . . . 62 PRO HB2 . 16842 1 440 . 1 1 62 62 PRO HB3 H 1 2.014 0.005 . 2 . . . . 62 PRO HB3 . 16842 1 441 . 1 1 62 62 PRO HD2 H 1 -0.711 0.002 . 1 . . . . 62 PRO HD2 . 16842 1 442 . 1 1 62 62 PRO HD3 H 1 2.453 0.004 . 1 . . . . 62 PRO HD3 . 16842 1 443 . 1 1 62 62 PRO HG2 H 1 1.017 0.005 . 1 . . . . 62 PRO HG2 . 16842 1 444 . 1 1 62 62 PRO HG3 H 1 1.911 0.001 . 1 . . . . 62 PRO HG3 . 16842 1 445 . 1 1 63 63 THR H H 1 8.305 0.002 . 1 . . . . 63 THR H . 16842 1 446 . 1 1 63 63 THR HA H 1 4.409 0.003 . 1 . . . . 63 THR HA . 16842 1 447 . 1 1 63 63 THR HB H 1 4.265 0.002 . 1 . . . . 63 THR HB . 16842 1 448 . 1 1 63 63 THR HG21 H 1 0.694 0.002 . 1 . . . . 63 THR HG21 . 16842 1 449 . 1 1 63 63 THR HG22 H 1 0.694 0.002 . 1 . . . . 63 THR HG22 . 16842 1 450 . 1 1 63 63 THR HG23 H 1 0.694 0.002 . 1 . . . . 63 THR HG23 . 16842 1 451 . 1 1 63 63 THR N N 15 108.684 0.000 . 1 . . . . 63 THR N . 16842 1 452 . 1 1 64 64 LYS H H 1 8.462 0.002 . 1 . . . . 64 LYS H . 16842 1 453 . 1 1 64 64 LYS HA H 1 5.157 0.005 . 1 . . . . 64 LYS HA . 16842 1 454 . 1 1 64 64 LYS HB2 H 1 1.707 0.003 . 1 . . . . 64 LYS HB2 . 16842 1 455 . 1 1 64 64 LYS HB3 H 1 2.140 0.004 . 1 . . . . 64 LYS HB3 . 16842 1 456 . 1 1 64 64 LYS HD2 H 1 1.730 0.001 . 2 . . . . 64 LYS HD2 . 16842 1 457 . 1 1 64 64 LYS HE2 H 1 3.024 0.000 . 2 . . . . 64 LYS HE2 . 16842 1 458 . 1 1 64 64 LYS HG2 H 1 1.534 0.002 . 2 . . . . 64 LYS HG2 . 16842 1 459 . 1 1 64 64 LYS HG3 H 1 1.585 0.002 . 2 . . . . 64 LYS HG3 . 16842 1 460 . 1 1 64 64 LYS N N 15 124.087 0.000 . 1 . . . . 64 LYS N . 16842 1 461 . 1 1 65 65 CYS H H 1 8.755 0.002 . 1 . . . . 65 CYS H . 16842 1 462 . 1 1 65 65 CYS HA H 1 4.829 0.008 . 1 . . . . 65 CYS HA . 16842 1 463 . 1 1 65 65 CYS HB2 H 1 2.741 0.004 . 2 . . . . 65 CYS HB2 . 16842 1 464 . 1 1 65 65 CYS HB3 H 1 2.844 0.004 . 2 . . . . 65 CYS HB3 . 16842 1 465 . 1 1 65 65 CYS N N 15 117.936 0.000 . 1 . . . . 65 CYS N . 16842 1 466 . 1 1 66 66 GLY H H 1 8.855 0.002 . 1 . . . . 66 GLY H . 16842 1 467 . 1 1 66 66 GLY HA2 H 1 3.527 0.003 . 2 . . . . 66 GLY HA2 . 16842 1 468 . 1 1 66 66 GLY HA3 H 1 3.952 0.002 . 2 . . . . 66 GLY HA3 . 16842 1 469 . 1 1 66 66 GLY N N 15 101.786 0.000 . 1 . . . . 66 GLY N . 16842 1 470 . 1 1 67 67 GLU H H 1 7.719 0.002 . 1 . . . . 67 GLU H . 16842 1 471 . 1 1 67 67 GLU HA H 1 4.181 0.003 . 1 . . . . 67 GLU HA . 16842 1 472 . 1 1 67 67 GLU HB2 H 1 2.409 0.004 . 2 . . . . 67 GLU HB2 . 16842 1 473 . 1 1 67 67 GLU HB3 H 1 2.319 0.004 . 2 . . . . 67 GLU HB3 . 16842 1 474 . 1 1 67 67 GLU HG2 H 1 2.140 0.006 . 2 . . . . 67 GLU HG2 . 16842 1 475 . 1 1 67 67 GLU HG3 H 1 2.228 0.003 . 2 . . . . 67 GLU HG3 . 16842 1 476 . 1 1 67 67 GLU N N 15 116.438 0.000 . 1 . . . . 67 GLU N . 16842 1 477 . 1 1 68 68 CYS H H 1 6.447 0.002 . 1 . . . . 68 CYS HN . 16842 1 478 . 1 1 68 68 CYS HA H 1 4.708 0.001 . 1 . . . . 68 CYS HA . 16842 1 479 . 1 1 68 68 CYS HB2 H 1 1.322 0.004 . 1 . . . . 68 CYS HB2 . 16842 1 480 . 1 1 68 68 CYS HB3 H 1 2.112 0.005 . 1 . . . . 68 CYS HB3 . 16842 1 481 . 1 1 68 68 CYS N N 15 114.494 0.005 . 1 . . . . 68 CYS N . 16842 1 482 . 1 1 69 69 HIS H H 1 6.893 0.002 . 1 . . . . 69 HIS H . 16842 1 483 . 1 1 69 69 HIS HA H 1 2.770 0.005 . 1 . . . . 69 HIS HA . 16842 1 484 . 1 1 69 69 HIS HB2 H 1 1.240 0.007 . 2 . . . . 69 HIS HB2 . 16842 1 485 . 1 1 69 69 HIS HB3 H 1 1.020 0.006 . 2 . . . . 69 HIS HB3 . 16842 1 486 . 1 1 69 69 HIS HD1 H 1 9.004 0.003 . 1 . . . . 69 HIS HD1 . 16842 1 487 . 1 1 69 69 HIS HD2 H 1 0.746 0.002 . 1 . . . . 69 HIS HD2 . 16842 1 488 . 1 1 69 69 HIS HE1 H 1 0.912 0.000 . 1 . . . . 69 HIS HE1 . 16842 1 489 . 1 1 69 69 HIS N N 15 118.048 0.000 . 1 . . . . 69 HIS N . 16842 1 490 . 1 1 69 69 HIS ND1 N 15 166.312 0.000 . 1 . . . . 69 HIS ND1 . 16842 1 491 . 1 1 70 70 LYS H H 1 7.032 0.003 . 1 . . . . 70 LYS H . 16842 1 492 . 1 1 70 70 LYS HA H 1 4.233 0.002 . 1 . . . . 70 LYS HA . 16842 1 493 . 1 1 70 70 LYS HB2 H 1 1.638 0.002 . 2 . . . . 70 LYS HB2 . 16842 1 494 . 1 1 70 70 LYS HD2 H 1 1.593 0.000 . 2 . . . . 70 LYS HD2 . 16842 1 495 . 1 1 70 70 LYS HE2 H 1 2.953 0.003 . 2 . . . . 70 LYS HE2 . 16842 1 496 . 1 1 70 70 LYS HG2 H 1 1.146 0.004 . 2 . . . . 70 LYS HG2 . 16842 1 497 . 1 1 70 70 LYS HG3 H 1 1.204 0.004 . 2 . . . . 70 LYS HG3 . 16842 1 498 . 1 1 70 70 LYS N N 15 123.359 0.000 . 1 . . . . 70 LYS N . 16842 1 499 . 1 1 71 71 LYS H H 1 7.871 0.001 . 1 . . . . 71 LYS H . 16842 1 500 . 1 1 71 71 LYS HA H 1 3.927 0.003 . 1 . . . . 71 LYS HA . 16842 1 501 . 1 1 71 71 LYS HB2 H 1 1.519 0.002 . 2 . . . . 71 LYS HB2 . 16842 1 502 . 1 1 71 71 LYS HB3 H 1 1.637 0.003 . 2 . . . . 71 LYS HB3 . 16842 1 503 . 1 1 71 71 LYS HD2 H 1 1.490 0.000 . 2 . . . . 71 LYS HD2 . 16842 1 504 . 1 1 71 71 LYS HE2 H 1 2.817 0.002 . 2 . . . . 71 LYS HE2 . 16842 1 505 . 1 1 71 71 LYS HG2 H 1 1.222 0.004 . 2 . . . . 71 LYS HG2 . 16842 1 506 . 1 1 71 71 LYS N N 15 128.307 0.000 . 1 . . . . 71 LYS N . 16842 1 507 . 2 2 1 1 HEM HAD1 H 1 3.363 0.005 . 2 . . . . 130 HEM HAD . 16842 1 508 . 2 2 1 1 HEM HAD2 H 1 4.216 0.002 . 2 . . . . 130 HEM HADA . 16842 1 509 . 2 2 1 1 HEM HAA1 H 1 3.906 0.002 . 2 . . . . 130 HEM HAA . 16842 1 510 . 2 2 1 1 HEM HAA2 H 1 3.964 0.004 . 2 . . . . 130 HEM HAAA . 16842 1 511 . 2 2 1 1 HEM HHC H 1 9.601 0.003 . 1 . . . . 130 HEM HHC . 16842 1 512 . 2 2 1 1 HEM HBD1 H 1 2.507 0.003 . 2 . . . . 130 HEM HBD . 16842 1 513 . 2 2 1 1 HEM HBD2 H 1 3.068 0.003 . 2 . . . . 130 HEM HBDA . 16842 1 514 . 2 2 1 1 HEM HBA1 H 1 2.939 0.005 . 2 . . . . 130 HEM HBA . 16842 1 515 . 2 2 1 1 HEM HBA2 H 1 2.993 0.006 . 2 . . . . 130 HEM HBAA . 16842 1 516 . 2 2 1 1 HEM HHD H 1 9.076 0.002 . 1 . . . . 130 HEM HHD . 16842 1 517 . 2 2 1 1 HEM HHB H 1 9.454 0.001 . 1 . . . . 130 HEM HHB . 16842 1 518 . 2 2 1 1 HEM HHA H 1 9.218 0.002 . 1 . . . . 130 HEM HHA . 16842 1 519 . 2 2 1 1 HEM HAB H 1 6.259 0.005 . 1 . . . . 130 HEM HAB . 16842 1 520 . 2 2 1 1 HEM HAC H 1 6.242 0.002 . 1 . . . . 130 HEM HAC . 16842 1 521 . 2 2 1 1 HEM HMB1 H 1 3.523 0.002 . 1 . . . . 130 HEM QMB . 16842 1 522 . 2 2 1 1 HEM HMB2 H 1 3.523 0.002 . 1 . . . . 130 HEM QMB . 16842 1 523 . 2 2 1 1 HEM HMB3 H 1 3.523 0.002 . 1 . . . . 130 HEM QMB . 16842 1 524 . 2 2 1 1 HEM HMC1 H 1 3.525 0.002 . 1 . . . . 130 HEM QMC . 16842 1 525 . 2 2 1 1 HEM HMC2 H 1 3.525 0.002 . 1 . . . . 130 HEM QMC . 16842 1 526 . 2 2 1 1 HEM HMC3 H 1 3.525 0.002 . 1 . . . . 130 HEM QMC . 16842 1 527 . 2 2 1 1 HEM HMD1 H 1 2.507 0.001 . 1 . . . . 130 HEM QMD . 16842 1 528 . 2 2 1 1 HEM HMD2 H 1 2.507 0.001 . 1 . . . . 130 HEM QMD . 16842 1 529 . 2 2 1 1 HEM HMD3 H 1 2.507 0.001 . 1 . . . . 130 HEM QMD . 16842 1 530 . 2 2 1 1 HEM HMA1 H 1 3.305 0.004 . 1 . . . . 130 HEM QMA . 16842 1 531 . 2 2 1 1 HEM HMA2 H 1 3.305 0.004 . 1 . . . . 130 HEM QMA . 16842 1 532 . 2 2 1 1 HEM HMA3 H 1 3.305 0.004 . 1 . . . . 130 HEM QMA . 16842 1 533 . 2 2 1 1 HEM HBB1 H 1 2.088 0.003 . 1 . . . . 130 HEM QBB . 16842 1 534 . 2 2 1 1 HEM HBB2 H 1 2.088 0.003 . 1 . . . . 130 HEM QBB . 16842 1 535 . 2 2 1 1 HEM HBC1 H 1 1.750 0.003 . 1 . . . . 130 HEM QBC . 16842 1 536 . 2 2 1 1 HEM HBC2 H 1 1.750 0.003 . 1 . . . . 130 HEM QBC . 16842 1 537 . 3 2 1 1 HEM HAD1 H 1 3.787 0.004 . 2 . . . . 154 HEM HAD . 16842 1 538 . 3 2 1 1 HEM HAD2 H 1 4.132 0.004 . 2 . . . . 154 HEM HADA . 16842 1 539 . 3 2 1 1 HEM HAA1 H 1 4.120 0.000 . 2 . . . . 154 HEM HAA . 16842 1 540 . 3 2 1 1 HEM HAA2 H 1 4.188 0.002 . 2 . . . . 154 HEM HAAA . 16842 1 541 . 3 2 1 1 HEM HHC H 1 10.530 0.003 . 1 . . . . 154 HEM HHC . 16842 1 542 . 3 2 1 1 HEM HBD1 H 1 2.798 0.005 . 2 . . . . 154 HEM HBD . 16842 1 543 . 3 2 1 1 HEM HBD2 H 1 2.937 0.001 . 2 . . . . 154 HEM HBDA . 16842 1 544 . 3 2 1 1 HEM HBA1 H 1 3.218 0.003 . 2 . . . . 154 HEM HBA . 16842 1 545 . 3 2 1 1 HEM HHD H 1 9.808 0.003 . 1 . . . . 154 HEM HHD . 16842 1 546 . 3 2 1 1 HEM HHB H 1 10.102 0.001 . 1 . . . . 154 HEM HHB . 16842 1 547 . 3 2 1 1 HEM HHA H 1 9.416 0.003 . 1 . . . . 154 HEM HHA . 16842 1 548 . 3 2 1 1 HEM HAB H 1 6.870 0.004 . 1 . . . . 154 HEM HAB . 16842 1 549 . 3 2 1 1 HEM HAC H 1 6.550 0.003 . 1 . . . . 154 HEM HAC . 16842 1 550 . 3 2 1 1 HEM HMB1 H 1 4.308 0.003 . 1 . . . . 154 HEM QMB . 16842 1 551 . 3 2 1 1 HEM HMB2 H 1 4.308 0.003 . 1 . . . . 154 HEM QMB . 16842 1 552 . 3 2 1 1 HEM HMB3 H 1 4.308 0.003 . 1 . . . . 154 HEM QMB . 16842 1 553 . 3 2 1 1 HEM HMC1 H 1 4.097 0.003 . 1 . . . . 154 HEM QMC . 16842 1 554 . 3 2 1 1 HEM HMC2 H 1 4.097 0.003 . 1 . . . . 154 HEM QMC . 16842 1 555 . 3 2 1 1 HEM HMC3 H 1 4.097 0.003 . 1 . . . . 154 HEM QMC . 16842 1 556 . 3 2 1 1 HEM HMD1 H 1 3.461 0.003 . 1 . . . . 154 HEM QMD . 16842 1 557 . 3 2 1 1 HEM HMD2 H 1 3.461 0.003 . 1 . . . . 154 HEM QMD . 16842 1 558 . 3 2 1 1 HEM HMD3 H 1 3.461 0.003 . 1 . . . . 154 HEM QMD . 16842 1 559 . 3 2 1 1 HEM HMA1 H 1 3.812 0.002 . 1 . . . . 154 HEM QMA . 16842 1 560 . 3 2 1 1 HEM HMA2 H 1 3.812 0.002 . 1 . . . . 154 HEM QMA . 16842 1 561 . 3 2 1 1 HEM HMA3 H 1 3.812 0.002 . 1 . . . . 154 HEM QMA . 16842 1 562 . 3 2 1 1 HEM HBB1 H 1 1.697 0.003 . 1 . . . . 154 HEM QBB . 16842 1 563 . 3 2 1 1 HEM HBB2 H 1 1.697 0.003 . 1 . . . . 154 HEM QBB . 16842 1 564 . 3 2 1 1 HEM HBC1 H 1 2.935 0.003 . 1 . . . . 154 HEM QBC . 16842 1 565 . 3 2 1 1 HEM HBC2 H 1 2.935 0.003 . 1 . . . . 154 HEM QBC . 16842 1 566 . 4 2 1 1 HEM HAD1 H 1 3.847 0.004 . 2 . . . . 168 HEM HAD . 16842 1 567 . 4 2 1 1 HEM HAD2 H 1 4.121 0.002 . 2 . . . . 168 HEM HADA . 16842 1 568 . 4 2 1 1 HEM HAA1 H 1 4.428 0.005 . 2 . . . . 168 HEM HAA . 16842 1 569 . 4 2 1 1 HEM HAA2 H 1 3.950 0.003 . 2 . . . . 168 HEM HAAA . 16842 1 570 . 4 2 1 1 HEM HHC H 1 8.974 0.002 . 2 . . . . 168 HEM HHC . 16842 1 571 . 4 2 1 1 HEM HBD1 H 1 3.062 0.005 . 2 . . . . 168 HEM HBD . 16842 1 572 . 4 2 1 1 HEM HBD2 H 1 3.677 0.006 . 2 . . . . 168 HEM HBDA . 16842 1 573 . 4 2 1 1 HEM HBA1 H 1 3.097 0.005 . 2 . . . . 168 HEM HBA . 16842 1 574 . 4 2 1 1 HEM HBA2 H 1 3.474 0.002 . 2 . . . . 168 HEM HBAA . 16842 1 575 . 4 2 1 1 HEM HHD H 1 9.288 0.002 . 1 . . . . 168 HEM HHD . 16842 1 576 . 4 2 1 1 HEM HHB H 1 9.353 0.000 . 1 . . . . 168 HEM HHB . 16842 1 577 . 4 2 1 1 HEM HHA H 1 9.431 0.002 . 1 . . . . 168 HEM HHA . 16842 1 578 . 4 2 1 1 HEM HAB H 1 5.992 0.001 . 1 . . . . 168 HEM HAB . 16842 1 579 . 4 2 1 1 HEM HAC H 1 6.236 0.001 . 1 . . . . 168 HEM HAC . 16842 1 580 . 4 2 1 1 HEM HMB1 H 1 3.580 0.003 . 1 . . . . 168 HEM QMB . 16842 1 581 . 4 2 1 1 HEM HMB2 H 1 3.580 0.003 . 1 . . . . 168 HEM QMB . 16842 1 582 . 4 2 1 1 HEM HMB3 H 1 3.580 0.003 . 1 . . . . 168 HEM QMB . 16842 1 583 . 4 2 1 1 HEM HMC1 H 1 2.978 0.003 . 1 . . . . 168 HEM QMC . 16842 1 584 . 4 2 1 1 HEM HMC2 H 1 2.978 0.003 . 1 . . . . 168 HEM QMC . 16842 1 585 . 4 2 1 1 HEM HMC3 H 1 2.978 0.003 . 1 . . . . 168 HEM QMC . 16842 1 586 . 4 2 1 1 HEM HMD1 H 1 3.907 0.001 . 1 . . . . 168 HEM QMD . 16842 1 587 . 4 2 1 1 HEM HMD2 H 1 3.907 0.001 . 1 . . . . 168 HEM QMD . 16842 1 588 . 4 2 1 1 HEM HMD3 H 1 3.907 0.001 . 1 . . . . 168 HEM QMD . 16842 1 589 . 4 2 1 1 HEM HMA1 H 1 3.307 0.003 . 1 . . . . 168 HEM QMA . 16842 1 590 . 4 2 1 1 HEM HMA2 H 1 3.307 0.003 . 1 . . . . 168 HEM QMA . 16842 1 591 . 4 2 1 1 HEM HMA3 H 1 3.307 0.003 . 1 . . . . 168 HEM QMA . 16842 1 592 . 4 2 1 1 HEM HBB1 H 1 2.023 0.003 . 1 . . . . 168 HEM QBB . 16842 1 593 . 4 2 1 1 HEM HBB2 H 1 2.023 0.003 . 1 . . . . 168 HEM QBB . 16842 1 594 . 4 2 1 1 HEM HBC1 H 1 1.503 0.007 . 1 . . . . 168 HEM QBC . 16842 1 595 . 4 2 1 1 HEM HBC2 H 1 1.503 0.007 . 1 . . . . 168 HEM QBC . 16842 1 stop_ save_