data_5088 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5088 _Entry.Title ; Characterization of Hydrogenobacter thermophilus Cytochromes c(552) Expressed in the Cytoplasm and Periplasm of Escherichia coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-07-23 _Entry.Accession_date 2001-07-24 _Entry.Last_release_date 2002-08-22 _Entry.Original_release_date 2002-08-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; Ht p-cyt c-552 is Ht cyt c-552 expressed in the periplasm of E. coli, and has a native-like fold. Ht c-cyt c-552 is Ht cyt c-552 expressed in the cytoplasm of E. coli. Ht c-cyt c-552 retains the N-terminal Met and is less stable than native. The protein reported in the PDB (1AYG) was isolated from the native organism, and these are recombinant samples. ; _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 Elizabeth Karan . F. . 5088 2 Brandy Russell . S. . 5088 3 Kara Bren . L. . 5088 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5088 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 406 5088 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-08-22 2001-07-23 original author . 5088 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5086 'reduced periplasmic Hydrogenobacter thermophilus cytochrome c-552' 5088 BMRB 5087 'oxidized periplasmic Hydrogenobacter thermophilus cytochrome c-552' 5088 BMRB 5089 'oxidized cytosolic Hydrogenobacter thermophilus cytochrome c-552' 5088 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5088 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21932593 _Citation.DOI . _Citation.PubMed_ID 11935350 _Citation.Full_citation . _Citation.Title ; Characterization of Hydrogenobacter thermophilus Cytochromes c(552) Expressed in the Cytoplasm and Periplasm of Escherichia coli ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue 3 _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 260 _Citation.Page_last 272 _Citation.Year 2002 _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 Elizabeth Karan . F. . 5088 1 2 Brandy Russell . S. . 5088 1 3 Kara Bren . L. . 5088 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID cytochrome 5088 1 thermophilic 5088 1 'Hydrogenobacter thermophilus' 5088 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Ht_cyt_c-552 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Ht_cyt_c-552 _Assembly.Entry_ID 5088 _Assembly.ID 1 _Assembly.Name 'Hydrogenobacter thermophilus cytochrome c-552' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5088 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Ht c-cyt c-552' 1 $c-552 . . . native . . . . . 5088 1 2 heme 2 $HEC . . . native . . . . . 5088 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 11 11 SG . 2 . 2 HEC 1 1 CAB . . . . . . . . . . 5088 1 2 thioether single . 1 . 1 CYS 14 14 SG . 2 . 2 HEC 1 1 CAC . . . . . . . . . . 5088 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1AYG . . . . . ; The protein reported in the PDB was isolated from the native organism, and these are recombinant samples. Ht c-cyt c-552 retains an N-terminal Met. ; 5088 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Hydrogenobacter thermophilus cytochrome c-552' system 5088 1 'Ht cyt c-552' abbreviation 5088 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'putative electron transfer' 5088 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_c-552 _Entity.Sf_category entity _Entity.Sf_framecode c-552 _Entity.Entry_ID 5088 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c-552' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MNEQLAKQKGCMACHDLKAK KVGPAYADVAKKYAGRKDAV DYLAGKIKKGGSGVWGSVPM PPQNVTDAEAKQLAQWILSI K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9187 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 10134 . cytc . . . . . 98.77 80 100.00 100.00 4.47e-49 . . . . 5088 1 2 no BMRB 10135 . cytc . . . . . 98.77 80 100.00 100.00 4.47e-49 . . . . 5088 1 3 no BMRB 17053 . Cc6 . . . . . 98.77 80 100.00 100.00 4.47e-49 . . . . 5088 1 4 no BMRB 5086 . c-552 . . . . . 98.77 80 100.00 100.00 4.47e-49 . . . . 5088 1 5 no BMRB 5087 . c-552 . . . . . 98.77 80 100.00 100.00 4.47e-49 . . . . 5088 1 6 no BMRB 5089 . c-552 . . . . . 100.00 81 100.00 100.00 7.14e-50 . . . . 5088 1 7 no BMRB 6033 . HT-c552 . . . . . 98.77 80 97.50 97.50 4.93e-47 . . . . 5088 1 8 no PDB 1AYG . "Solution Structure Of Cytochrome C-552, Nmr, 20 Structures" . . . . . 97.53 80 100.00 100.00 4.96e-48 . . . . 5088 1 9 no PDB 1YNR . "Crystal Structure Of The Cytochrome C-552 From Hydrogenobacter Thermophilus At 2.0 Resolution" . . . . . 98.77 80 100.00 100.00 4.47e-49 . . . . 5088 1 10 no PDB 2AI5 . "Solution Structure Of Cytochrome C552, Determined By Distributed Computing Implementation For Nmr Data" . . . . . 97.53 80 100.00 100.00 4.96e-48 . . . . 5088 1 11 no PDB 3VYM . "Dimeric Hydrogenobacter Thermophilus Cytochrome C552" . . . . . 98.77 80 100.00 100.00 4.47e-49 . . . . 5088 1 12 no DBJ BAI69446 . "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" . . . . . 98.77 98 100.00 100.00 1.84e-49 . . . . 5088 1 13 no EMBL CAA40902 . "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" . . . . . 98.77 98 100.00 100.00 1.84e-49 . . . . 5088 1 14 no GB ADO45379 . "cytochrome c class I [Hydrogenobacter thermophilus TK-6]" . . . . . 98.77 98 100.00 100.00 1.84e-49 . . . . 5088 1 15 no REF WP_012963626 . "cytochrome C' [Hydrogenobacter thermophilus]" . . . . . 98.77 98 100.00 100.00 1.84e-49 . . . . 5088 1 16 no REF YP_003432647 . "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" . . . . . 98.77 98 100.00 100.00 1.84e-49 . . . . 5088 1 17 no REF YP_005511672 . "cytochrome c class I [Hydrogenobacter thermophilus TK-6]" . . . . . 98.77 98 100.00 100.00 1.84e-49 . . . . 5088 1 18 no SP P15452 . "RecName: Full=Cytochrome c-552; AltName: Full=Cytochrome c552; Flags: Precursor [Hydrogenobacter thermophilus TK-6]" . . . . . 98.77 98 100.00 100.00 1.84e-49 . . . . 5088 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cytochrome c-552' common 5088 1 'cyt c-552' abbreviation 5088 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 2 MET . 5088 1 2 3 ASN . 5088 1 3 4 GLU . 5088 1 4 5 GLN . 5088 1 5 6 LEU . 5088 1 6 7 ALA . 5088 1 7 8 LYS . 5088 1 8 9 GLN . 5088 1 9 10 LYS . 5088 1 10 11 GLY . 5088 1 11 12 CYS . 5088 1 12 13 MET . 5088 1 13 14 ALA . 5088 1 14 15 CYS . 5088 1 15 16 HIS . 5088 1 16 17 ASP . 5088 1 17 18 LEU . 5088 1 18 19 LYS . 5088 1 19 20 ALA . 5088 1 20 21 LYS . 5088 1 21 22 LYS . 5088 1 22 23 VAL . 5088 1 23 24 GLY . 5088 1 24 25 PRO . 5088 1 25 26 ALA . 5088 1 26 27 TYR . 5088 1 27 28 ALA . 5088 1 28 29 ASP . 5088 1 29 30 VAL . 5088 1 30 31 ALA . 5088 1 31 32 LYS . 5088 1 32 33 LYS . 5088 1 33 34 TYR . 5088 1 34 35 ALA . 5088 1 35 36 GLY . 5088 1 36 37 ARG . 5088 1 37 38 LYS . 5088 1 38 39 ASP . 5088 1 39 40 ALA . 5088 1 40 41 VAL . 5088 1 41 42 ASP . 5088 1 42 43 TYR . 5088 1 43 44 LEU . 5088 1 44 45 ALA . 5088 1 45 46 GLY . 5088 1 46 47 LYS . 5088 1 47 48 ILE . 5088 1 48 49 LYS . 5088 1 49 50 LYS . 5088 1 50 51 GLY . 5088 1 51 52 GLY . 5088 1 52 53 SER . 5088 1 53 54 GLY . 5088 1 54 55 VAL . 5088 1 55 56 TRP . 5088 1 56 57 GLY . 5088 1 57 58 SER . 5088 1 58 59 VAL . 5088 1 59 60 PRO . 5088 1 60 61 MET . 5088 1 61 62 PRO . 5088 1 62 63 PRO . 5088 1 63 64 GLN . 5088 1 64 65 ASN . 5088 1 65 66 VAL . 5088 1 66 67 THR . 5088 1 67 68 ASP . 5088 1 68 69 ALA . 5088 1 69 70 GLU . 5088 1 70 71 ALA . 5088 1 71 72 LYS . 5088 1 72 73 GLN . 5088 1 73 74 LEU . 5088 1 74 75 ALA . 5088 1 75 76 GLN . 5088 1 76 77 TRP . 5088 1 77 78 ILE . 5088 1 78 79 LEU . 5088 1 79 80 SER . 5088 1 80 81 ILE . 5088 1 81 82 LYS . 5088 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5088 1 . ASN 2 2 5088 1 . GLU 3 3 5088 1 . GLN 4 4 5088 1 . LEU 5 5 5088 1 . ALA 6 6 5088 1 . LYS 7 7 5088 1 . GLN 8 8 5088 1 . LYS 9 9 5088 1 . GLY 10 10 5088 1 . CYS 11 11 5088 1 . MET 12 12 5088 1 . ALA 13 13 5088 1 . CYS 14 14 5088 1 . HIS 15 15 5088 1 . ASP 16 16 5088 1 . LEU 17 17 5088 1 . LYS 18 18 5088 1 . ALA 19 19 5088 1 . LYS 20 20 5088 1 . LYS 21 21 5088 1 . VAL 22 22 5088 1 . GLY 23 23 5088 1 . PRO 24 24 5088 1 . ALA 25 25 5088 1 . TYR 26 26 5088 1 . ALA 27 27 5088 1 . ASP 28 28 5088 1 . VAL 29 29 5088 1 . ALA 30 30 5088 1 . LYS 31 31 5088 1 . LYS 32 32 5088 1 . TYR 33 33 5088 1 . ALA 34 34 5088 1 . GLY 35 35 5088 1 . ARG 36 36 5088 1 . LYS 37 37 5088 1 . ASP 38 38 5088 1 . ALA 39 39 5088 1 . VAL 40 40 5088 1 . ASP 41 41 5088 1 . TYR 42 42 5088 1 . LEU 43 43 5088 1 . ALA 44 44 5088 1 . GLY 45 45 5088 1 . LYS 46 46 5088 1 . ILE 47 47 5088 1 . LYS 48 48 5088 1 . LYS 49 49 5088 1 . GLY 50 50 5088 1 . GLY 51 51 5088 1 . SER 52 52 5088 1 . GLY 53 53 5088 1 . VAL 54 54 5088 1 . TRP 55 55 5088 1 . GLY 56 56 5088 1 . SER 57 57 5088 1 . VAL 58 58 5088 1 . PRO 59 59 5088 1 . MET 60 60 5088 1 . PRO 61 61 5088 1 . PRO 62 62 5088 1 . GLN 63 63 5088 1 . ASN 64 64 5088 1 . VAL 65 65 5088 1 . THR 66 66 5088 1 . ASP 67 67 5088 1 . ALA 68 68 5088 1 . GLU 69 69 5088 1 . ALA 70 70 5088 1 . LYS 71 71 5088 1 . GLN 72 72 5088 1 . LEU 73 73 5088 1 . ALA 74 74 5088 1 . GLN 75 75 5088 1 . TRP 76 76 5088 1 . ILE 77 77 5088 1 . LEU 78 78 5088 1 . SER 79 79 5088 1 . ILE 80 80 5088 1 . LYS 81 81 5088 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 5088 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEC _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 HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEC . 5088 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 5088 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $c-552 . 940 organism . 'Hydrogenobacter thermophilus' . . . Bacteria . Hydrogenobacter thermophilus . . . . . . . . . . . . . . . . . . . . . 5088 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 5088 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $c-552 . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . . . . . . . . . . . 'Expressed in the cytoplasm of E. coli.' . . 5088 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 5088 _Chem_comp.ID HEC _Chem_comp.Provenance . _Chem_comp.Name 'HEME C' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _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 . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _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 1DY7 _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 Thu Jun 9 14:10:39 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 5088 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 5088 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 5088 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5088 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 5088 HEC InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChI InChI 1.03 5088 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 5088 HEC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID {3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron 'SYSTEMATIC NAME' ACDLabs 10.04 5088 HEC 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 FE . FE . . FE . . N 0 . . . . no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 5088 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 5088 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 5088 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 5088 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 5088 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 5088 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 5088 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 5088 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 5088 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 5088 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 5088 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 5088 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 5088 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 5088 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 5088 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 5088 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 5088 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 5088 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 5088 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 5088 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 5088 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 5088 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 5088 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 5088 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 5088 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 5088 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 5088 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 5088 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 5088 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 5088 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 5088 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 5088 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 5088 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 5088 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 5088 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 5088 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 5088 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 5088 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 5088 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 5088 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 5088 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 5088 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 5088 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 5088 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 5088 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 5088 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 5088 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 5088 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 5088 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 5088 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 5088 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 5088 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 5088 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 5088 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 5088 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 5088 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 5088 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 5088 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 5088 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 5088 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 5088 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 5088 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 5088 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 5088 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 5088 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 5088 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 5088 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 5088 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 5088 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 5088 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 5088 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 5088 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 5088 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 5088 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 5088 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 5088 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 5088 HEC 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 no N 1 . 5088 HEC 2 . SING FE NB no N 2 . 5088 HEC 3 . SING FE NC no N 3 . 5088 HEC 4 . SING FE ND no N 4 . 5088 HEC 5 . DOUB CHA C1A no N 5 . 5088 HEC 6 . SING CHA C4D no N 6 . 5088 HEC 7 . SING CHA HHA no N 7 . 5088 HEC 8 . DOUB CHB C4A no N 8 . 5088 HEC 9 . SING CHB C1B no N 9 . 5088 HEC 10 . SING CHB HHB no N 10 . 5088 HEC 11 . DOUB CHC C4B no N 11 . 5088 HEC 12 . SING CHC C1C no N 12 . 5088 HEC 13 . SING CHC HHC no N 13 . 5088 HEC 14 . DOUB CHD C4C no N 14 . 5088 HEC 15 . SING CHD C1D no N 15 . 5088 HEC 16 . SING CHD HHD no N 16 . 5088 HEC 17 . SING NA C1A yes N 17 . 5088 HEC 18 . SING NA C4A yes N 18 . 5088 HEC 19 . SING C1A C2A yes N 19 . 5088 HEC 20 . DOUB C2A C3A yes N 20 . 5088 HEC 21 . SING C2A CAA no N 21 . 5088 HEC 22 . SING C3A C4A yes N 22 . 5088 HEC 23 . SING C3A CMA no N 23 . 5088 HEC 24 . SING CMA HMA1 no N 24 . 5088 HEC 25 . SING CMA HMA2 no N 25 . 5088 HEC 26 . SING CMA HMA3 no N 26 . 5088 HEC 27 . SING CAA CBA no N 27 . 5088 HEC 28 . SING CAA HAA1 no N 28 . 5088 HEC 29 . SING CAA HAA2 no N 29 . 5088 HEC 30 . SING CBA CGA no N 30 . 5088 HEC 31 . SING CBA HBA1 no N 31 . 5088 HEC 32 . SING CBA HBA2 no N 32 . 5088 HEC 33 . DOUB CGA O1A no N 33 . 5088 HEC 34 . SING CGA O2A no N 34 . 5088 HEC 35 . SING O2A H2A no N 35 . 5088 HEC 36 . SING NB C1B yes N 36 . 5088 HEC 37 . SING NB C4B yes N 37 . 5088 HEC 38 . DOUB C1B C2B yes N 38 . 5088 HEC 39 . SING C2B C3B yes N 39 . 5088 HEC 40 . SING C2B CMB no N 40 . 5088 HEC 41 . SING C3B C4B yes N 41 . 5088 HEC 42 . DOUB C3B CAB no E 42 . 5088 HEC 43 . SING CMB HMB1 no N 43 . 5088 HEC 44 . SING CMB HMB2 no N 44 . 5088 HEC 45 . SING CMB HMB3 no N 45 . 5088 HEC 46 . SING CAB CBB no N 46 . 5088 HEC 47 . SING CAB HAB no N 47 . 5088 HEC 48 . SING CBB HBB1 no N 48 . 5088 HEC 49 . SING CBB HBB2 no N 49 . 5088 HEC 50 . SING CBB HBB3 no N 50 . 5088 HEC 51 . SING NC C1C yes N 51 . 5088 HEC 52 . SING NC C4C yes N 52 . 5088 HEC 53 . DOUB C1C C2C yes N 53 . 5088 HEC 54 . SING C2C C3C yes N 54 . 5088 HEC 55 . SING C2C CMC no N 55 . 5088 HEC 56 . SING C3C C4C yes N 56 . 5088 HEC 57 . DOUB C3C CAC no E 57 . 5088 HEC 58 . SING CMC HMC1 no N 58 . 5088 HEC 59 . SING CMC HMC2 no N 59 . 5088 HEC 60 . SING CMC HMC3 no N 60 . 5088 HEC 61 . SING CAC CBC no N 61 . 5088 HEC 62 . SING CAC HAC no N 62 . 5088 HEC 63 . SING CBC HBC1 no N 63 . 5088 HEC 64 . SING CBC HBC2 no N 64 . 5088 HEC 65 . SING CBC HBC3 no N 65 . 5088 HEC 66 . SING ND C1D yes N 66 . 5088 HEC 67 . SING ND C4D yes N 67 . 5088 HEC 68 . DOUB C1D C2D yes N 68 . 5088 HEC 69 . SING C2D C3D yes N 69 . 5088 HEC 70 . SING C2D CMD no N 70 . 5088 HEC 71 . DOUB C3D C4D yes N 71 . 5088 HEC 72 . SING C3D CAD no N 72 . 5088 HEC 73 . SING CMD HMD1 no N 73 . 5088 HEC 74 . SING CMD HMD2 no N 74 . 5088 HEC 75 . SING CMD HMD3 no N 75 . 5088 HEC 76 . SING CAD CBD no N 76 . 5088 HEC 77 . SING CAD HAD1 no N 77 . 5088 HEC 78 . SING CAD HAD2 no N 78 . 5088 HEC 79 . SING CBD CGD no N 79 . 5088 HEC 80 . SING CBD HBD1 no N 80 . 5088 HEC 81 . SING CBD HBD2 no N 81 . 5088 HEC 82 . DOUB CGD O1D no N 82 . 5088 HEC 83 . SING CGD O2D no N 83 . 5088 HEC 84 . SING O2D H2D no N 84 . 5088 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5088 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Reduced with at least a 10-fold molar excess of sodium dithionite.' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'cytochrome c-552' . . . 1 $c-552 . . . 2 3.5 mM . . . . 5088 1 2 heme . . . 2 $HEC . . . 2 3.5 mM . . . . 5088 1 3 'sodium acetate' [U-2H] . . . . . . 120 . . mM . . . . 5088 1 4 'sodium dithionite' . . . . . . . . 35 . mM . . . . 5088 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5088 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Samples were reduced with at least a 10-fold molar excess of sodium dithionite.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5 0.5 na 5088 1 temperature 298 0.2 K 5088 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5088 _Software.ID 1 _Software.Name FELIX _Software.Version 97 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5088 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5088 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 500 . . . 5088 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 5088 _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 '1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 5088 1 2 '1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 5088 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5088 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5088 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5088 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5088 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5088 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H TOCSY' 1 $sample_1 . 5088 1 2 '1H NOESY' 1 $sample_1 . 5088 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 5 5 LEU HA H 1 4.14 0.05 . 1 . . . . 6 . . . 5088 1 2 . 1 1 5 5 LEU HB2 H 1 1.71 0.05 . 2 . . . . 6 . . . 5088 1 3 . 1 1 5 5 LEU HD11 H 1 0.95 0.05 . 2 . . . . 6 . . . 5088 1 4 . 1 1 5 5 LEU HD12 H 1 0.95 0.05 . 2 . . . . 6 . . . 5088 1 5 . 1 1 5 5 LEU HD13 H 1 0.95 0.05 . 2 . . . . 6 . . . 5088 1 6 . 1 1 5 5 LEU HD21 H 1 1.02 0.05 . 2 . . . . 6 . . . 5088 1 7 . 1 1 5 5 LEU HD22 H 1 1.02 0.05 . 2 . . . . 6 . . . 5088 1 8 . 1 1 5 5 LEU HD23 H 1 1.02 0.05 . 2 . . . . 6 . . . 5088 1 9 . 1 1 7 7 LYS HA H 1 4.13 0.05 . 1 . . . . 8 . . . 5088 1 10 . 1 1 7 7 LYS HB2 H 1 1.93 0.05 . 2 . . . . 8 . . . 5088 1 11 . 1 1 7 7 LYS HB3 H 1 1.67 0.05 . 2 . . . . 8 . . . 5088 1 12 . 1 1 7 7 LYS HG2 H 1 1.38 0.05 . 2 . . . . 8 . . . 5088 1 13 . 1 1 7 7 LYS HE2 H 1 2.97 0.05 . 2 . . . . 8 . . . 5088 1 14 . 1 1 8 8 GLN H H 1 8.58 0.05 . 1 . . . . 9 . . . 5088 1 15 . 1 1 8 8 GLN HA H 1 3.96 0.05 . 1 . . . . 9 . . . 5088 1 16 . 1 1 8 8 GLN HB2 H 1 2.39 0.05 . 2 . . . . 9 . . . 5088 1 17 . 1 1 8 8 GLN HB3 H 1 2.20 0.05 . 2 . . . . 9 . . . 5088 1 18 . 1 1 8 8 GLN HG2 H 1 2.54 0.05 . 2 . . . . 9 . . . 5088 1 19 . 1 1 8 8 GLN HG3 H 1 2.47 0.05 . 2 . . . . 9 . . . 5088 1 20 . 1 1 11 11 CYS HA H 1 5.01 0.05 . 1 . . . . 12 . . . 5088 1 21 . 1 1 11 11 CYS HB2 H 1 3.05 0.05 . 2 . . . . 12 . . . 5088 1 22 . 1 1 11 11 CYS HB3 H 1 2.51 0.05 . 2 . . . . 12 . . . 5088 1 23 . 1 1 12 12 MET H H 1 7.96 0.05 . 1 . . . . 13 . . . 5088 1 24 . 1 1 12 12 MET HA H 1 3.85 0.05 . 1 . . . . 13 . . . 5088 1 25 . 1 1 12 12 MET HG2 H 1 2.02 0.05 . 2 . . . . 13 . . . 5088 1 26 . 1 1 12 12 MET HG3 H 1 2.32 0.05 . 2 . . . . 13 . . . 5088 1 27 . 1 1 13 13 ALA H H 1 7.59 0.05 . 1 . . . . 14 . . . 5088 1 28 . 1 1 13 13 ALA HA H 1 4.02 0.05 . 1 . . . . 14 . . . 5088 1 29 . 1 1 13 13 ALA HB1 H 1 1.67 0.05 . 1 . . . . 14 . . . 5088 1 30 . 1 1 13 13 ALA HB2 H 1 1.67 0.05 . 1 . . . . 14 . . . 5088 1 31 . 1 1 13 13 ALA HB3 H 1 1.67 0.05 . 1 . . . . 14 . . . 5088 1 32 . 1 1 14 14 CYS H H 1 6.54 0.05 . 1 . . . . 15 . . . 5088 1 33 . 1 1 14 14 CYS HA H 1 4.08 0.05 . 1 . . . . 15 . . . 5088 1 34 . 1 1 14 14 CYS HB2 H 1 1.73 0.05 . 2 . . . . 15 . . . 5088 1 35 . 1 1 14 14 CYS HB3 H 1 0.90 0.05 . 2 . . . . 15 . . . 5088 1 36 . 1 1 15 15 HIS H H 1 6.72 0.05 . 1 . . . . 16 . . . 5088 1 37 . 1 1 15 15 HIS HA H 1 3.25 0.05 . 1 . . . . 16 . . . 5088 1 38 . 1 1 15 15 HIS HB2 H 1 0.69 0.05 . 2 . . . . 16 . . . 5088 1 39 . 1 1 15 15 HIS HB3 H 1 -0.18 0.05 . 2 . . . . 16 . . . 5088 1 40 . 1 1 15 15 HIS HD2 H 1 0.76 0.05 . 1 . . . . 16 . . . 5088 1 41 . 1 1 15 15 HIS HE1 H 1 0.64 0.05 . 1 . . . . 16 . . . 5088 1 42 . 1 1 15 15 HIS HD1 H 1 8.95 0.05 . 1 . . . . 16 . . . 5088 1 43 . 1 1 16 16 ASP H H 1 7.61 0.05 . 1 . . . . 17 . . . 5088 1 44 . 1 1 16 16 ASP HA H 1 4.13 0.05 . 1 . . . . 17 . . . 5088 1 45 . 1 1 16 16 ASP HB2 H 1 2.67 0.05 . 2 . . . . 17 . . . 5088 1 46 . 1 1 16 16 ASP HB3 H 1 1.94 0.05 . 2 . . . . 17 . . . 5088 1 47 . 1 1 17 17 LEU H H 1 8.27 0.05 . 1 . . . . 18 . . . 5088 1 48 . 1 1 17 17 LEU HA H 1 3.61 0.05 . 1 . . . . 18 . . . 5088 1 49 . 1 1 17 17 LEU HB2 H 1 1.67 0.05 . 2 . . . . 18 . . . 5088 1 50 . 1 1 17 17 LEU HB3 H 1 1.41 0.05 . 2 . . . . 18 . . . 5088 1 51 . 1 1 17 17 LEU HG H 1 1.67 0.05 . 1 . . . . 18 . . . 5088 1 52 . 1 1 17 17 LEU HD11 H 1 0.97 0.05 . 2 . . . . 18 . . . 5088 1 53 . 1 1 17 17 LEU HD12 H 1 0.97 0.05 . 2 . . . . 18 . . . 5088 1 54 . 1 1 17 17 LEU HD13 H 1 0.97 0.05 . 2 . . . . 18 . . . 5088 1 55 . 1 1 18 18 LYS H H 1 8.00 0.05 . 1 . . . . 19 . . . 5088 1 56 . 1 1 18 18 LYS HA H 1 4.13 0.05 . 1 . . . . 19 . . . 5088 1 57 . 1 1 18 18 LYS HB2 H 1 1.49 0.05 . 2 . . . . 19 . . . 5088 1 58 . 1 1 18 18 LYS HD2 H 1 1.49 0.05 . 2 . . . . 19 . . . 5088 1 59 . 1 1 18 18 LYS HE2 H 1 2.78 0.05 . 2 . . . . 19 . . . 5088 1 60 . 1 1 19 19 ALA H H 1 8.15 0.05 . 1 . . . . 20 . . . 5088 1 61 . 1 1 19 19 ALA HA H 1 4.14 0.05 . 1 . . . . 20 . . . 5088 1 62 . 1 1 19 19 ALA HB1 H 1 1.09 0.05 . 1 . . . . 20 . . . 5088 1 63 . 1 1 19 19 ALA HB2 H 1 1.09 0.05 . 1 . . . . 20 . . . 5088 1 64 . 1 1 19 19 ALA HB3 H 1 1.09 0.05 . 1 . . . . 20 . . . 5088 1 65 . 1 1 20 20 LYS H H 1 8.37 0.05 . 1 . . . . 21 . . . 5088 1 66 . 1 1 20 20 LYS HA H 1 3.49 0.05 . 1 . . . . 21 . . . 5088 1 67 . 1 1 20 20 LYS HB2 H 1 1.59 0.05 . 2 . . . . 21 . . . 5088 1 68 . 1 1 20 20 LYS HG2 H 1 1.08 0.05 . 2 . . . . 21 . . . 5088 1 69 . 1 1 20 20 LYS HD2 H 1 1.59 0.05 . 2 . . . . 21 . . . 5088 1 70 . 1 1 20 20 LYS HE2 H 1 2.79 0.05 . 2 . . . . 21 . . . 5088 1 71 . 1 1 21 21 LYS H H 1 7.48 0.05 . 1 . . . . 22 . . . 5088 1 72 . 1 1 21 21 LYS HA H 1 4.02 0.05 . 1 . . . . 22 . . . 5088 1 73 . 1 1 21 21 LYS HB2 H 1 1.20 0.05 . 2 . . . . 22 . . . 5088 1 74 . 1 1 21 21 LYS HG2 H 1 0.91 0.05 . 2 . . . . 22 . . . 5088 1 75 . 1 1 21 21 LYS HD2 H 1 0.91 0.05 . 2 . . . . 22 . . . 5088 1 76 . 1 1 21 21 LYS HE2 H 1 2.53 0.05 . 2 . . . . 22 . . . 5088 1 77 . 1 1 22 22 VAL H H 1 7.12 0.05 . 1 . . . . 23 . . . 5088 1 78 . 1 1 22 22 VAL HA H 1 3.84 0.05 . 1 . . . . 23 . . . 5088 1 79 . 1 1 22 22 VAL HB H 1 1.79 0.05 . 1 . . . . 23 . . . 5088 1 80 . 1 1 22 22 VAL HG11 H 1 1.55 0.05 . 2 . . . . 23 . . . 5088 1 81 . 1 1 22 22 VAL HG12 H 1 1.55 0.05 . 2 . . . . 23 . . . 5088 1 82 . 1 1 22 22 VAL HG13 H 1 1.55 0.05 . 2 . . . . 23 . . . 5088 1 83 . 1 1 22 22 VAL HG21 H 1 1.10 0.05 . 2 . . . . 23 . . . 5088 1 84 . 1 1 22 22 VAL HG22 H 1 1.10 0.05 . 2 . . . . 23 . . . 5088 1 85 . 1 1 22 22 VAL HG23 H 1 1.10 0.05 . 2 . . . . 23 . . . 5088 1 86 . 1 1 23 23 GLY H H 1 6.57 0.05 . 1 . . . . 24 . . . 5088 1 87 . 1 1 23 23 GLY HA2 H 1 3.61 0.05 . 2 . . . . 24 . . . 5088 1 88 . 1 1 23 23 GLY HA3 H 1 0.09 0.05 . 2 . . . . 24 . . . 5088 1 89 . 1 1 24 24 PRO HA H 1 3.53 0.05 . 1 . . . . 25 . . . 5088 1 90 . 1 1 24 24 PRO HB2 H 1 0.85 0.05 . 2 . . . . 25 . . . 5088 1 91 . 1 1 24 24 PRO HB3 H 1 0.36 0.05 . 2 . . . . 25 . . . 5088 1 92 . 1 1 24 24 PRO HG2 H 1 0.03 0.05 . 2 . . . . 25 . . . 5088 1 93 . 1 1 24 24 PRO HD2 H 1 2.85 0.05 . 2 . . . . 25 . . . 5088 1 94 . 1 1 24 24 PRO HD3 H 1 2.11 0.05 . 2 . . . . 25 . . . 5088 1 95 . 1 1 25 25 ALA H H 1 8.37 0.05 . 1 . . . . 26 . . . 5088 1 96 . 1 1 25 25 ALA HA H 1 3.72 0.05 . 1 . . . . 26 . . . 5088 1 97 . 1 1 25 25 ALA HB1 H 1 0.62 0.05 . 1 . . . . 26 . . . 5088 1 98 . 1 1 25 25 ALA HB2 H 1 0.62 0.05 . 1 . . . . 26 . . . 5088 1 99 . 1 1 25 25 ALA HB3 H 1 0.62 0.05 . 1 . . . . 26 . . . 5088 1 100 . 1 1 26 26 TYR H H 1 7.82 0.05 . 1 . . . . 27 . . . 5088 1 101 . 1 1 26 26 TYR HA H 1 3.99 0.05 . 1 . . . . 27 . . . 5088 1 102 . 1 1 26 26 TYR HB2 H 1 2.39 0.05 . 2 . . . . 27 . . . 5088 1 103 . 1 1 27 27 ALA H H 1 8.79 0.05 . 1 . . . . 28 . . . 5088 1 104 . 1 1 27 27 ALA HA H 1 3.84 0.05 . 1 . . . . 28 . . . 5088 1 105 . 1 1 27 27 ALA HB1 H 1 1.29 0.05 . 1 . . . . 28 . . . 5088 1 106 . 1 1 27 27 ALA HB2 H 1 1.29 0.05 . 1 . . . . 28 . . . 5088 1 107 . 1 1 27 27 ALA HB3 H 1 1.29 0.05 . 1 . . . . 28 . . . 5088 1 108 . 1 1 28 28 ASP H H 1 6.86 0.05 . 1 . . . . 29 . . . 5088 1 109 . 1 1 28 28 ASP HA H 1 4.58 0.05 . 1 . . . . 29 . . . 5088 1 110 . 1 1 28 28 ASP HB2 H 1 2.76 0.05 . 2 . . . . 29 . . . 5088 1 111 . 1 1 28 28 ASP HB3 H 1 2.67 0.05 . 2 . . . . 29 . . . 5088 1 112 . 1 1 29 29 VAL H H 1 7.63 0.05 . 1 . . . . 30 . . . 5088 1 113 . 1 1 29 29 VAL HA H 1 3.96 0.05 . 1 . . . . 30 . . . 5088 1 114 . 1 1 29 29 VAL HB H 1 2.32 0.05 . 1 . . . . 30 . . . 5088 1 115 . 1 1 29 29 VAL HG11 H 1 1.73 0.05 . 2 . . . . 30 . . . 5088 1 116 . 1 1 29 29 VAL HG12 H 1 1.73 0.05 . 2 . . . . 30 . . . 5088 1 117 . 1 1 29 29 VAL HG13 H 1 1.73 0.05 . 2 . . . . 30 . . . 5088 1 118 . 1 1 29 29 VAL HG21 H 1 0.79 0.05 . 2 . . . . 30 . . . 5088 1 119 . 1 1 29 29 VAL HG22 H 1 0.79 0.05 . 2 . . . . 30 . . . 5088 1 120 . 1 1 29 29 VAL HG23 H 1 0.79 0.05 . 2 . . . . 30 . . . 5088 1 121 . 1 1 30 30 ALA H H 1 8.44 0.05 . 1 . . . . 31 . . . 5088 1 122 . 1 1 30 30 ALA HA H 1 3.90 0.05 . 1 . . . . 31 . . . 5088 1 123 . 1 1 30 30 ALA HB1 H 1 1.67 0.05 . 1 . . . . 31 . . . 5088 1 124 . 1 1 30 30 ALA HB2 H 1 1.67 0.05 . 1 . . . . 31 . . . 5088 1 125 . 1 1 30 30 ALA HB3 H 1 1.67 0.05 . 1 . . . . 31 . . . 5088 1 126 . 1 1 31 31 LYS H H 1 7.36 0.05 . 1 . . . . 32 . . . 5088 1 127 . 1 1 31 31 LYS HA H 1 3.96 0.05 . 1 . . . . 32 . . . 5088 1 128 . 1 1 31 31 LYS HB2 H 1 1.94 0.05 . 2 . . . . 32 . . . 5088 1 129 . 1 1 31 31 LYS HB3 H 1 1.71 0.05 . 2 . . . . 32 . . . 5088 1 130 . 1 1 31 31 LYS HG2 H 1 1.50 0.05 . 2 . . . . 32 . . . 5088 1 131 . 1 1 31 31 LYS HE2 H 1 2.96 0.05 . 2 . . . . 32 . . . 5088 1 132 . 1 1 32 32 LYS H H 1 7.93 0.05 . 1 . . . . 33 . . . 5088 1 133 . 1 1 32 32 LYS HA H 1 3.85 0.05 . 1 . . . . 33 . . . 5088 1 134 . 1 1 32 32 LYS HB2 H 1 1.73 0.05 . 1 . . . . 33 . . . 5088 1 135 . 1 1 32 32 LYS HG2 H 1 0.97 0.05 . 2 . . . . 33 . . . 5088 1 136 . 1 1 32 32 LYS HG3 H 1 0.33 0.05 . 2 . . . . 33 . . . 5088 1 137 . 1 1 33 33 TYR H H 1 7.48 0.05 . 1 . . . . 34 . . . 5088 1 138 . 1 1 33 33 TYR HA H 1 4.22 0.05 . 1 . . . . 34 . . . 5088 1 139 . 1 1 33 33 TYR HB2 H 1 3.49 0.05 . 2 . . . . 34 . . . 5088 1 140 . 1 1 33 33 TYR HB3 H 1 2.61 0.05 . 2 . . . . 34 . . . 5088 1 141 . 1 1 33 33 TYR HD1 H 1 7.47 0.05 . 3 . . . . 34 . . . 5088 1 142 . 1 1 33 33 TYR HE1 H 1 7.23 0.05 . 3 . . . . 34 . . . 5088 1 143 . 1 1 34 34 ALA H H 1 7.46 0.05 . 1 . . . . 35 . . . 5088 1 144 . 1 1 34 34 ALA HB1 H 1 1.56 0.05 . 1 . . . . 35 . . . 5088 1 145 . 1 1 34 34 ALA HB2 H 1 1.56 0.05 . 1 . . . . 35 . . . 5088 1 146 . 1 1 34 34 ALA HB3 H 1 1.56 0.05 . 1 . . . . 35 . . . 5088 1 147 . 1 1 36 36 ARG H H 1 7.86 0.05 . 1 . . . . 37 . . . 5088 1 148 . 1 1 36 36 ARG HB2 H 1 2.20 0.05 . 2 . . . . 37 . . . 5088 1 149 . 1 1 36 36 ARG HB3 H 1 2.02 0.05 . 2 . . . . 37 . . . 5088 1 150 . 1 1 36 36 ARG HG2 H 1 1.85 0.05 . 2 . . . . 37 . . . 5088 1 151 . 1 1 36 36 ARG HG3 H 1 1.68 0.05 . 2 . . . . 37 . . . 5088 1 152 . 1 1 36 36 ARG HD2 H 1 3.32 0.05 . 2 . . . . 37 . . . 5088 1 153 . 1 1 36 36 ARG HD3 H 1 2.91 0.05 . 2 . . . . 37 . . . 5088 1 154 . 1 1 36 36 ARG HE H 1 8.19 0.05 . 1 . . . . 37 . . . 5088 1 155 . 1 1 37 37 LYS H H 1 9.25 0.05 . 1 . . . . 38 . . . 5088 1 156 . 1 1 37 37 LYS HA H 1 4.11 0.05 . 1 . . . . 38 . . . 5088 1 157 . 1 1 37 37 LYS HB2 H 1 1.91 0.05 . 2 . . . . 38 . . . 5088 1 158 . 1 1 37 37 LYS HG2 H 1 1.55 0.05 . 2 . . . . 38 . . . 5088 1 159 . 1 1 37 37 LYS HD2 H 1 1.73 0.05 . 2 . . . . 38 . . . 5088 1 160 . 1 1 37 37 LYS HE2 H 1 3.02 0.05 . 2 . . . . 38 . . . 5088 1 161 . 1 1 38 38 ASP H H 1 8.78 0.05 . 1 . . . . 39 . . . 5088 1 162 . 1 1 38 38 ASP HA H 1 5.34 0.05 . 1 . . . . 39 . . . 5088 1 163 . 1 1 38 38 ASP HB2 H 1 3.02 0.05 . 2 . . . . 39 . . . 5088 1 164 . 1 1 38 38 ASP HB3 H 1 2.62 0.05 . 2 . . . . 39 . . . 5088 1 165 . 1 1 39 39 ALA H H 1 7.44 0.05 . 1 . . . . 40 . . . 5088 1 166 . 1 1 39 39 ALA HA H 1 3.78 0.05 . 1 . . . . 40 . . . 5088 1 167 . 1 1 39 39 ALA HB1 H 1 1.73 0.05 . 1 . . . . 40 . . . 5088 1 168 . 1 1 39 39 ALA HB2 H 1 1.73 0.05 . 1 . . . . 40 . . . 5088 1 169 . 1 1 39 39 ALA HB3 H 1 1.73 0.05 . 1 . . . . 40 . . . 5088 1 170 . 1 1 40 40 VAL H H 1 8.45 0.05 . 1 . . . . 41 . . . 5088 1 171 . 1 1 40 40 VAL HA H 1 3.40 0.05 . 1 . . . . 41 . . . 5088 1 172 . 1 1 40 40 VAL HB H 1 2.08 0.05 . 1 . . . . 41 . . . 5088 1 173 . 1 1 40 40 VAL HG11 H 1 1.01 0.05 . 2 . . . . 41 . . . 5088 1 174 . 1 1 40 40 VAL HG12 H 1 1.01 0.05 . 2 . . . . 41 . . . 5088 1 175 . 1 1 40 40 VAL HG13 H 1 1.01 0.05 . 2 . . . . 41 . . . 5088 1 176 . 1 1 41 41 ASP H H 1 7.76 0.05 . 1 . . . . 42 . . . 5088 1 177 . 1 1 41 41 ASP HA H 1 4.30 0.05 . 1 . . . . 42 . . . 5088 1 178 . 1 1 41 41 ASP HB2 H 1 2.60 0.05 . 2 . . . . 42 . . . 5088 1 179 . 1 1 42 42 TYR H H 1 8.53 0.05 . 1 . . . . 43 . . . 5088 1 180 . 1 1 42 42 TYR HA H 1 3.95 0.05 . 1 . . . . 43 . . . 5088 1 181 . 1 1 42 42 TYR HB2 H 1 3.13 0.05 . 2 . . . . 43 . . . 5088 1 182 . 1 1 42 42 TYR HB3 H 1 2.66 0.05 . 2 . . . . 43 . . . 5088 1 183 . 1 1 43 43 LEU H H 1 8.82 0.05 . 1 . . . . 44 . . . 5088 1 184 . 1 1 43 43 LEU HA H 1 3.49 0.05 . 1 . . . . 44 . . . 5088 1 185 . 1 1 43 43 LEU HB2 H 1 2.14 0.05 . 2 . . . . 44 . . . 5088 1 186 . 1 1 43 43 LEU HD11 H 1 1.03 0.05 . 2 . . . . 44 . . . 5088 1 187 . 1 1 43 43 LEU HD12 H 1 1.03 0.05 . 2 . . . . 44 . . . 5088 1 188 . 1 1 43 43 LEU HD13 H 1 1.03 0.05 . 2 . . . . 44 . . . 5088 1 189 . 1 1 44 44 ALA H H 1 8.78 0.05 . 1 . . . . 45 . . . 5088 1 190 . 1 1 44 44 ALA HA H 1 3.78 0.05 . 1 . . . . 45 . . . 5088 1 191 . 1 1 44 44 ALA HB1 H 1 1.35 0.05 . 1 . . . . 45 . . . 5088 1 192 . 1 1 44 44 ALA HB2 H 1 1.35 0.05 . 1 . . . . 45 . . . 5088 1 193 . 1 1 44 44 ALA HB3 H 1 1.35 0.05 . 1 . . . . 45 . . . 5088 1 194 . 1 1 45 45 GLY H H 1 7.34 0.05 . 1 . . . . 46 . . . 5088 1 195 . 1 1 45 45 GLY HA2 H 1 3.60 0.05 . 2 . . . . 46 . . . 5088 1 196 . 1 1 46 46 LYS H H 1 7.12 0.05 . 1 . . . . 47 . . . 5088 1 197 . 1 1 46 46 LYS HA H 1 3.37 0.05 . 1 . . . . 47 . . . 5088 1 198 . 1 1 47 47 ILE H H 1 7.97 0.05 . 1 . . . . 48 . . . 5088 1 199 . 1 1 47 47 ILE HA H 1 1.78 0.05 . 1 . . . . 48 . . . 5088 1 200 . 1 1 47 47 ILE HB H 1 1.63 0.05 . 1 . . . . 48 . . . 5088 1 201 . 1 1 47 47 ILE HG12 H 1 1.30 0.05 . 2 . . . . 48 . . . 5088 1 202 . 1 1 47 47 ILE HG13 H 1 1.19 0.05 . 2 . . . . 48 . . . 5088 1 203 . 1 1 47 47 ILE HG21 H 1 0.56 0.05 . 1 . . . . 48 . . . 5088 1 204 . 1 1 47 47 ILE HG22 H 1 0.56 0.05 . 1 . . . . 48 . . . 5088 1 205 . 1 1 47 47 ILE HG23 H 1 0.56 0.05 . 1 . . . . 48 . . . 5088 1 206 . 1 1 47 47 ILE HD11 H 1 1.19 0.05 . 1 . . . . 48 . . . 5088 1 207 . 1 1 47 47 ILE HD12 H 1 1.19 0.05 . 1 . . . . 48 . . . 5088 1 208 . 1 1 47 47 ILE HD13 H 1 1.19 0.05 . 1 . . . . 48 . . . 5088 1 209 . 1 1 48 48 LYS H H 1 6.80 0.05 . 1 . . . . 49 . . . 5088 1 210 . 1 1 48 48 LYS HA H 1 3.61 0.05 . 1 . . . . 49 . . . 5088 1 211 . 1 1 48 48 LYS HB2 H 1 1.63 0.05 . 2 . . . . 49 . . . 5088 1 212 . 1 1 48 48 LYS HB3 H 1 1.44 0.05 . 2 . . . . 49 . . . 5088 1 213 . 1 1 48 48 LYS HG2 H 1 1.26 0.05 . 2 . . . . 49 . . . 5088 1 214 . 1 1 48 48 LYS HD2 H 1 1.44 0.05 . 2 . . . . 49 . . . 5088 1 215 . 1 1 48 48 LYS HE2 H 1 2.84 0.05 . 2 . . . . 49 . . . 5088 1 216 . 1 1 49 49 LYS H H 1 7.88 0.05 . 1 . . . . 50 . . . 5088 1 217 . 1 1 49 49 LYS HA H 1 3.78 0.05 . 1 . . . . 50 . . . 5088 1 218 . 1 1 49 49 LYS HB2 H 1 1.85 0.05 . 2 . . . . 50 . . . 5088 1 219 . 1 1 49 49 LYS HB3 H 1 1.58 0.05 . 2 . . . . 50 . . . 5088 1 220 . 1 1 49 49 LYS HG2 H 1 1.25 0.05 . 2 . . . . 50 . . . 5088 1 221 . 1 1 49 49 LYS HD2 H 1 1.49 0.05 . 2 . . . . 50 . . . 5088 1 222 . 1 1 49 49 LYS HE2 H 1 2.78 0.05 . 2 . . . . 50 . . . 5088 1 223 . 1 1 50 50 GLY H H 1 6.96 0.05 . 1 . . . . 51 . . . 5088 1 224 . 1 1 50 50 GLY HA2 H 1 2.96 0.05 . 2 . . . . 51 . . . 5088 1 225 . 1 1 50 50 GLY HA3 H 1 1.73 0.05 . 2 . . . . 51 . . . 5088 1 226 . 1 1 51 51 GLY H H 1 7.41 0.05 . 1 . . . . 52 . . . 5088 1 227 . 1 1 51 51 GLY HA2 H 1 4.08 0.05 . 2 . . . . 52 . . . 5088 1 228 . 1 1 51 51 GLY HA3 H 1 3.49 0.05 . 2 . . . . 52 . . . 5088 1 229 . 1 1 52 52 SER H H 1 8.12 0.05 . 1 . . . . 53 . . . 5088 1 230 . 1 1 52 52 SER HA H 1 4.58 0.05 . 1 . . . . 53 . . . 5088 1 231 . 1 1 52 52 SER HB2 H 1 3.65 0.05 . 2 . . . . 53 . . . 5088 1 232 . 1 1 52 52 SER HB3 H 1 3.56 0.05 . 2 . . . . 53 . . . 5088 1 233 . 1 1 53 53 GLY H H 1 8.01 0.05 . 1 . . . . 54 . . . 5088 1 234 . 1 1 53 53 GLY HA2 H 1 4.65 0.05 . 2 . . . . 54 . . . 5088 1 235 . 1 1 53 53 GLY HA3 H 1 3.99 0.05 . 2 . . . . 54 . . . 5088 1 236 . 1 1 54 54 VAL H H 1 10.40 0.05 . 1 . . . . 55 . . . 5088 1 237 . 1 1 54 54 VAL HA H 1 3.78 0.05 . 1 . . . . 55 . . . 5088 1 238 . 1 1 54 54 VAL HB H 1 2.55 0.05 . 1 . . . . 55 . . . 5088 1 239 . 1 1 54 54 VAL HG11 H 1 1.14 0.05 . 2 . . . . 55 . . . 5088 1 240 . 1 1 54 54 VAL HG12 H 1 1.14 0.05 . 2 . . . . 55 . . . 5088 1 241 . 1 1 54 54 VAL HG13 H 1 1.14 0.05 . 2 . . . . 55 . . . 5088 1 242 . 1 1 54 54 VAL HG21 H 1 0.68 0.05 . 2 . . . . 55 . . . 5088 1 243 . 1 1 54 54 VAL HG22 H 1 0.68 0.05 . 2 . . . . 55 . . . 5088 1 244 . 1 1 54 54 VAL HG23 H 1 0.68 0.05 . 2 . . . . 55 . . . 5088 1 245 . 1 1 55 55 TRP H H 1 10.56 0.05 . 1 . . . . 56 . . . 5088 1 246 . 1 1 55 55 TRP HA H 1 4.57 0.05 . 1 . . . . 56 . . . 5088 1 247 . 1 1 55 55 TRP HB2 H 1 3.78 0.05 . 2 . . . . 56 . . . 5088 1 248 . 1 1 55 55 TRP HB3 H 1 3.54 0.05 . 2 . . . . 56 . . . 5088 1 249 . 1 1 55 55 TRP HE3 H 1 8.02 0.05 . 1 . . . . 56 . . . 5088 1 250 . 1 1 55 55 TRP HZ2 H 1 7.03 0.05 . 1 . . . . 56 . . . 5088 1 251 . 1 1 55 55 TRP HZ3 H 1 7.27 0.05 . 1 . . . . 56 . . . 5088 1 252 . 1 1 55 55 TRP HH2 H 1 7.59 0.05 . 1 . . . . 56 . . . 5088 1 253 . 1 1 57 57 SER H H 1 8.93 0.05 . 1 . . . . 58 . . . 5088 1 254 . 1 1 57 57 SER HB2 H 1 4.10 0.05 . 2 . . . . 58 . . . 5088 1 255 . 1 1 57 57 SER HB3 H 1 3.98 0.05 . 2 . . . . 58 . . . 5088 1 256 . 1 1 58 58 VAL H H 1 7.78 0.05 . 1 . . . . 59 . . . 5088 1 257 . 1 1 58 58 VAL HA H 1 4.44 0.05 . 1 . . . . 59 . . . 5088 1 258 . 1 1 58 58 VAL HB H 1 2.30 0.05 . 1 . . . . 59 . . . 5088 1 259 . 1 1 58 58 VAL HG11 H 1 1.36 0.05 . 2 . . . . 59 . . . 5088 1 260 . 1 1 58 58 VAL HG12 H 1 1.36 0.05 . 2 . . . . 59 . . . 5088 1 261 . 1 1 58 58 VAL HG13 H 1 1.36 0.05 . 2 . . . . 59 . . . 5088 1 262 . 1 1 58 58 VAL HG21 H 1 1.29 0.05 . 2 . . . . 59 . . . 5088 1 263 . 1 1 58 58 VAL HG22 H 1 1.29 0.05 . 2 . . . . 59 . . . 5088 1 264 . 1 1 58 58 VAL HG23 H 1 1.29 0.05 . 2 . . . . 59 . . . 5088 1 265 . 1 1 59 59 PRO HB2 H 1 2.18 0.05 . 2 . . . . 60 . . . 5088 1 266 . 1 1 59 59 PRO HB3 H 1 1.47 0.05 . 2 . . . . 60 . . . 5088 1 267 . 1 1 59 59 PRO HG2 H 1 2.08 0.05 . 2 . . . . 60 . . . 5088 1 268 . 1 1 60 60 MET H H 1 8.56 0.05 . 1 . . . . 61 . . . 5088 1 269 . 1 1 60 60 MET HA H 1 3.52 0.05 . 1 . . . . 61 . . . 5088 1 270 . 1 1 60 60 MET HB2 H 1 -0.61 0.05 . 2 . . . . 61 . . . 5088 1 271 . 1 1 60 60 MET HG2 H 1 -1.09 0.05 . 2 . . . . 61 . . . 5088 1 272 . 1 1 61 61 PRO HA H 1 4.32 0.05 . 1 . . . . 62 . . . 5088 1 273 . 1 1 61 61 PRO HB2 H 1 1.85 0.05 . 2 . . . . 62 . . . 5088 1 274 . 1 1 61 61 PRO HB3 H 1 1.44 0.05 . 2 . . . . 62 . . . 5088 1 275 . 1 1 61 61 PRO HG2 H 1 2.21 0.05 . 2 . . . . 62 . . . 5088 1 276 . 1 1 61 61 PRO HG3 H 1 1.96 0.05 . 2 . . . . 62 . . . 5088 1 277 . 1 1 61 61 PRO HD2 H 1 3.85 0.05 . 2 . . . . 62 . . . 5088 1 278 . 1 1 61 61 PRO HD3 H 1 2.50 0.05 . 2 . . . . 62 . . . 5088 1 279 . 1 1 62 62 PRO HA H 1 3.31 0.05 . 1 . . . . 63 . . . 5088 1 280 . 1 1 62 62 PRO HB2 H 1 1.97 0.05 . 2 . . . . 63 . . . 5088 1 281 . 1 1 62 62 PRO HG2 H 1 1.73 0.05 . 2 . . . . 63 . . . 5088 1 282 . 1 1 62 62 PRO HD2 H 1 3.37 0.05 . 2 . . . . 63 . . . 5088 1 283 . 1 1 62 62 PRO HD3 H 1 3.31 0.05 . 2 . . . . 63 . . . 5088 1 284 . 1 1 63 63 GLN H H 1 7.26 0.05 . 1 . . . . 64 . . . 5088 1 285 . 1 1 63 63 GLN HA H 1 4.06 0.05 . 1 . . . . 64 . . . 5088 1 286 . 1 1 63 63 GLN HB2 H 1 1.85 0.05 . 2 . . . . 64 . . . 5088 1 287 . 1 1 63 63 GLN HB3 H 1 1.63 0.05 . 2 . . . . 64 . . . 5088 1 288 . 1 1 63 63 GLN HG2 H 1 1.32 0.05 . 2 . . . . 64 . . . 5088 1 289 . 1 1 63 63 GLN HG3 H 1 1.09 0.05 . 2 . . . . 64 . . . 5088 1 290 . 1 1 63 63 GLN HE21 H 1 6.77 0.05 . 2 . . . . 64 . . . 5088 1 291 . 1 1 63 63 GLN HE22 H 1 6.35 0.05 . 2 . . . . 64 . . . 5088 1 292 . 1 1 64 64 ASN H H 1 8.96 0.05 . 1 . . . . 65 . . . 5088 1 293 . 1 1 64 64 ASN HA H 1 4.38 0.05 . 1 . . . . 65 . . . 5088 1 294 . 1 1 64 64 ASN HB2 H 1 2.91 0.05 . 2 . . . . 65 . . . 5088 1 295 . 1 1 64 64 ASN HB3 H 1 2.67 0.05 . 2 . . . . 65 . . . 5088 1 296 . 1 1 64 64 ASN HD21 H 1 7.68 0.05 . 2 . . . . 65 . . . 5088 1 297 . 1 1 64 64 ASN HD22 H 1 6.92 0.05 . 2 . . . . 65 . . . 5088 1 298 . 1 1 65 65 VAL H H 1 7.44 0.05 . 1 . . . . 66 . . . 5088 1 299 . 1 1 65 65 VAL HB H 1 2.37 0.05 . 1 . . . . 66 . . . 5088 1 300 . 1 1 65 65 VAL HG11 H 1 0.80 0.05 . 2 . . . . 66 . . . 5088 1 301 . 1 1 65 65 VAL HG12 H 1 0.80 0.05 . 2 . . . . 66 . . . 5088 1 302 . 1 1 65 65 VAL HG13 H 1 0.80 0.05 . 2 . . . . 66 . . . 5088 1 303 . 1 1 65 65 VAL HG21 H 1 0.62 0.05 . 2 . . . . 66 . . . 5088 1 304 . 1 1 65 65 VAL HG22 H 1 0.62 0.05 . 2 . . . . 66 . . . 5088 1 305 . 1 1 65 65 VAL HG23 H 1 0.62 0.05 . 2 . . . . 66 . . . 5088 1 306 . 1 1 66 66 THR H H 1 9.17 0.05 . 1 . . . . 67 . . . 5088 1 307 . 1 1 66 66 THR HA H 1 4.19 0.05 . 1 . . . . 67 . . . 5088 1 308 . 1 1 66 66 THR HG21 H 1 1.27 0.05 . 1 . . . . 67 . . . 5088 1 309 . 1 1 66 66 THR HG22 H 1 1.27 0.05 . 1 . . . . 67 . . . 5088 1 310 . 1 1 66 66 THR HG23 H 1 1.27 0.05 . 1 . . . . 67 . . . 5088 1 311 . 1 1 67 67 ASP H H 1 8.91 0.05 . 1 . . . . 68 . . . 5088 1 312 . 1 1 67 67 ASP HA H 1 4.08 0.05 . 1 . . . . 68 . . . 5088 1 313 . 1 1 67 67 ASP HB2 H 1 2.61 0.05 . 2 . . . . 68 . . . 5088 1 314 . 1 1 68 68 ALA H H 1 8.38 0.05 . 1 . . . . 69 . . . 5088 1 315 . 1 1 68 68 ALA HA H 1 3.96 0.05 . 1 . . . . 69 . . . 5088 1 316 . 1 1 68 68 ALA HB1 H 1 1.44 0.05 . 1 . . . . 69 . . . 5088 1 317 . 1 1 68 68 ALA HB2 H 1 1.44 0.05 . 1 . . . . 69 . . . 5088 1 318 . 1 1 68 68 ALA HB3 H 1 1.44 0.05 . 1 . . . . 69 . . . 5088 1 319 . 1 1 70 70 ALA H H 1 8.86 0.05 . 1 . . . . 71 . . . 5088 1 320 . 1 1 70 70 ALA HA H 1 3.84 0.05 . 1 . . . . 71 . . . 5088 1 321 . 1 1 70 70 ALA HB1 H 1 1.56 0.05 . 1 . . . . 71 . . . 5088 1 322 . 1 1 70 70 ALA HB2 H 1 1.56 0.05 . 1 . . . . 71 . . . 5088 1 323 . 1 1 70 70 ALA HB3 H 1 1.56 0.05 . 1 . . . . 71 . . . 5088 1 324 . 1 1 71 71 LYS H H 1 7.95 0.05 . 1 . . . . 72 . . . 5088 1 325 . 1 1 71 71 LYS HA H 1 3.91 0.05 . 1 . . . . 72 . . . 5088 1 326 . 1 1 71 71 LYS HB2 H 1 1.86 0.05 . 2 . . . . 72 . . . 5088 1 327 . 1 1 71 71 LYS HG2 H 1 1.26 0.05 . 2 . . . . 72 . . . 5088 1 328 . 1 1 71 71 LYS HD2 H 1 1.63 0.05 . 2 . . . . 72 . . . 5088 1 329 . 1 1 71 71 LYS HE2 H 1 2.92 0.05 . 2 . . . . 72 . . . 5088 1 330 . 1 1 72 72 GLN H H 1 8.06 0.05 . 1 . . . . 73 . . . 5088 1 331 . 1 1 72 72 GLN HA H 1 3.99 0.05 . 1 . . . . 73 . . . 5088 1 332 . 1 1 72 72 GLN HB2 H 1 2.26 0.05 . 2 . . . . 73 . . . 5088 1 333 . 1 1 72 72 GLN HB3 H 1 2.08 0.05 . 2 . . . . 73 . . . 5088 1 334 . 1 1 72 72 GLN HG2 H 1 2.55 0.05 . 2 . . . . 73 . . . 5088 1 335 . 1 1 72 72 GLN HG3 H 1 2.37 0.05 . 2 . . . . 73 . . . 5088 1 336 . 1 1 72 72 GLN HE21 H 1 7.53 0.05 . 2 . . . . 73 . . . 5088 1 337 . 1 1 72 72 GLN HE22 H 1 6.81 0.05 . 2 . . . . 73 . . . 5088 1 338 . 1 1 73 73 LEU H H 1 8.98 0.05 . 1 . . . . 74 . . . 5088 1 339 . 1 1 73 73 LEU HA H 1 4.14 0.05 . 1 . . . . 74 . . . 5088 1 340 . 1 1 73 73 LEU HB2 H 1 2.38 0.05 . 2 . . . . 74 . . . 5088 1 341 . 1 1 73 73 LEU HB3 H 1 1.67 0.05 . 2 . . . . 74 . . . 5088 1 342 . 1 1 73 73 LEU HG H 1 2.02 0.05 . 1 . . . . 74 . . . 5088 1 343 . 1 1 73 73 LEU HD11 H 1 1.14 0.05 . 2 . . . . 74 . . . 5088 1 344 . 1 1 73 73 LEU HD12 H 1 1.14 0.05 . 2 . . . . 74 . . . 5088 1 345 . 1 1 73 73 LEU HD13 H 1 1.14 0.05 . 2 . . . . 74 . . . 5088 1 346 . 1 1 74 74 ALA H H 1 8.53 0.05 . 1 . . . . 75 . . . 5088 1 347 . 1 1 74 74 ALA HA H 1 3.93 0.05 . 1 . . . . 75 . . . 5088 1 348 . 1 1 74 74 ALA HB1 H 1 1.72 0.05 . 1 . . . . 75 . . . 5088 1 349 . 1 1 74 74 ALA HB2 H 1 1.72 0.05 . 1 . . . . 75 . . . 5088 1 350 . 1 1 74 74 ALA HB3 H 1 1.72 0.05 . 1 . . . . 75 . . . 5088 1 351 . 1 1 75 75 GLN H H 1 8.39 0.05 . 1 . . . . 76 . . . 5088 1 352 . 1 1 75 75 GLN HA H 1 3.79 0.05 . 1 . . . . 76 . . . 5088 1 353 . 1 1 75 75 GLN HB2 H 1 2.36 0.05 . 2 . . . . 76 . . . 5088 1 354 . 1 1 75 75 GLN HB3 H 1 2.13 0.05 . 2 . . . . 76 . . . 5088 1 355 . 1 1 75 75 GLN HG2 H 1 2.63 0.05 . 2 . . . . 76 . . . 5088 1 356 . 1 1 75 75 GLN HG3 H 1 2.36 0.05 . 2 . . . . 76 . . . 5088 1 357 . 1 1 75 75 GLN HE21 H 1 7.41 0.05 . 2 . . . . 76 . . . 5088 1 358 . 1 1 75 75 GLN HE22 H 1 6.93 0.05 . 2 . . . . 76 . . . 5088 1 359 . 1 1 76 76 TRP H H 1 8.13 0.05 . 1 . . . . 77 . . . 5088 1 360 . 1 1 76 76 TRP HA H 1 4.12 0.05 . 1 . . . . 77 . . . 5088 1 361 . 1 1 76 76 TRP HB2 H 1 3.73 0.05 . 2 . . . . 77 . . . 5088 1 362 . 1 1 76 76 TRP HB3 H 1 3.37 0.05 . 2 . . . . 77 . . . 5088 1 363 . 1 1 76 76 TRP HD1 H 1 7.24 0.05 . 1 . . . . 77 . . . 5088 1 364 . 1 1 76 76 TRP HE1 H 1 10.35 0.05 . 1 . . . . 77 . . . 5088 1 365 . 1 1 76 76 TRP HE3 H 1 7.58 0.05 . 1 . . . . 77 . . . 5088 1 366 . 1 1 76 76 TRP HZ2 H 1 6.84 0.05 . 1 . . . . 77 . . . 5088 1 367 . 1 1 76 76 TRP HZ3 H 1 6.49 0.05 . 1 . . . . 77 . . . 5088 1 368 . 1 1 76 76 TRP HH2 H 1 7.36 0.05 . 1 . . . . 77 . . . 5088 1 369 . 1 1 77 77 ILE H H 1 8.85 0.05 . 1 . . . . 78 . . . 5088 1 370 . 1 1 77 77 ILE HA H 1 2.49 0.05 . 1 . . . . 78 . . . 5088 1 371 . 1 1 77 77 ILE HG12 H 1 0.62 0.05 . 2 . . . . 78 . . . 5088 1 372 . 1 1 78 78 LEU H H 1 7.74 0.05 . 1 . . . . 79 . . . 5088 1 373 . 1 1 78 78 LEU HA H 1 3.72 0.05 . 1 . . . . 79 . . . 5088 1 374 . 1 1 78 78 LEU HB2 H 1 1.67 0.05 . 2 . . . . 79 . . . 5088 1 375 . 1 1 78 78 LEU HG H 1 1.67 0.05 . 1 . . . . 79 . . . 5088 1 376 . 1 1 78 78 LEU HD11 H 1 1.01 0.05 . 2 . . . . 79 . . . 5088 1 377 . 1 1 78 78 LEU HD12 H 1 1.01 0.05 . 2 . . . . 79 . . . 5088 1 378 . 1 1 78 78 LEU HD13 H 1 1.01 0.05 . 2 . . . . 79 . . . 5088 1 379 . 1 1 78 78 LEU HD21 H 1 0.86 0.05 . 2 . . . . 79 . . . 5088 1 380 . 1 1 78 78 LEU HD22 H 1 0.86 0.05 . 2 . . . . 79 . . . 5088 1 381 . 1 1 78 78 LEU HD23 H 1 0.86 0.05 . 2 . . . . 79 . . . 5088 1 382 . 1 1 79 79 SER H H 1 7.77 0.05 . 1 . . . . 80 . . . 5088 1 383 . 1 1 79 79 SER HA H 1 4.54 0.05 . 1 . . . . 80 . . . 5088 1 384 . 1 1 79 79 SER HB2 H 1 4.22 0.05 . 2 . . . . 80 . . . 5088 1 385 . 1 1 79 79 SER HB3 H 1 3.87 0.05 . 2 . . . . 80 . . . 5088 1 386 . 1 1 80 80 ILE H H 1 7.24 0.05 . 1 . . . . 81 . . . 5088 1 387 . 1 1 80 80 ILE HA H 1 3.55 0.05 . 1 . . . . 81 . . . 5088 1 388 . 1 1 80 80 ILE HB H 1 1.61 0.05 . 1 . . . . 81 . . . 5088 1 389 . 1 1 80 80 ILE HG12 H 1 0.97 0.05 . 2 . . . . 81 . . . 5088 1 390 . 1 1 80 80 ILE HG13 H 1 0.78 0.05 . 2 . . . . 81 . . . 5088 1 391 . 1 1 80 80 ILE HG21 H 1 0.62 0.05 . 1 . . . . 81 . . . 5088 1 392 . 1 1 80 80 ILE HG22 H 1 0.62 0.05 . 1 . . . . 81 . . . 5088 1 393 . 1 1 80 80 ILE HG23 H 1 0.62 0.05 . 1 . . . . 81 . . . 5088 1 394 . 1 1 80 80 ILE HD11 H 1 -0.09 0.05 . 1 . . . . 81 . . . 5088 1 395 . 1 1 80 80 ILE HD12 H 1 -0.09 0.05 . 1 . . . . 81 . . . 5088 1 396 . 1 1 80 80 ILE HD13 H 1 -0.09 0.05 . 1 . . . . 81 . . . 5088 1 397 . 1 1 81 81 LYS H H 1 7.71 0.05 . 1 . . . . 82 . . . 5088 1 398 . 1 1 81 81 LYS HA H 1 4.01 0.05 . 1 . . . . 82 . . . 5088 1 399 . 1 1 81 81 LYS HE2 H 1 2.97 0.05 . 2 . . . . 82 . . . 5088 1 stop_ save_ save_chemical_shift_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_2 _Assigned_chem_shift_list.Entry_ID 5088 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5088 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 HEC HAB H 1 6.15 0.05 . 1 . . . . . . . . 5088 2 2 . 2 2 1 1 HEC HBB1 H 1 1.96 0.05 . 1 . . . . . . . . 5088 2 3 . 2 2 1 1 HEC HBB2 H 1 1.96 0.05 . 1 . . . . . . . . 5088 2 4 . 2 2 1 1 HEC HAC H 1 6.21 0.05 . 1 . . . . . . . . 5088 2 5 . 2 2 1 1 HEC HBC1 H 1 2.38 0.05 . 1 . . . . . . . . 5088 2 6 . 2 2 1 1 HEC HBC2 H 1 2.38 0.05 . 1 . . . . . . . . 5088 2 7 . 2 2 1 1 HEC HBC3 H 1 2.38 0.05 . 1 . . . . . . . . 5088 2 stop_ save_