data_5597 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5597 _Entry.Title ; Structure and dynamics of reduced Bacillus pasteurii cytochrome c: oxidation state dependent properties and implications for electron transfer processes ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2002-11-25 _Entry.Accession_date 2002-11-25 _Entry.Last_release_date . _Entry.Original_release_date . _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 . _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 Ilaria Bartalesi . . . 5597 2 Ivano Bertini . . . 5597 3 Antonio Rosato . . . 5597 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5597 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 461 5597 '13C chemical shifts' 1 5597 '15N chemical shifts' 75 5597 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 . . 2009-07-15 2002-11-25 update BMRB 'added time domain data' 5597 1 . . 2003-02-21 2002-11-25 original author 'original release' 5597 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5172 'oxidized cytochrome c553 from Bacillus pasteurii' 5597 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5597 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22422606 _Citation.DOI . _Citation.PubMed_ID 12534286 _Citation.Full_citation . _Citation.Title ; Structure and Dynamics of Reduced Bacillus pasteurii Cytochrome c: Oxidation State Dependent Properties and Implications for Electron Transfer Processes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _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 739 _Citation.Page_last 745 _Citation.Year 2003 _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 Ilaria Bartalesi . . . 5597 1 2 Ivano Bertini . . . 5597 1 3 Antonio Rosato . . . 5597 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cytochrome c' 5597 1 redox 5597 1 'electron transfer' 5597 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cytc _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cytc _Assembly.Entry_ID 5597 _Assembly.ID 1 _Assembly.Name 'cytochrome c' _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 'not reported' _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 5597 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 'cytochrome C' 1 $cytc . . . native . . . . . 5597 1 2 'heme cofactor' 2 $HEM . . . native . . . . . 5597 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 'metal coordination' single . 1 . 1 GLU 36 36 OE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 5597 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 1N9C . . . . . . 5597 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cytochrome c' system 5597 1 cytc abbreviation 5597 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytc _Entity.Sf_category entity _Entity.Sf_framecode cytc _Entity.Entry_ID 5597 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c' _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 ; VDAEAVVQQKCISCHGGDLT GASAPAIDKAGANYSEEEIL DIILNGQGGMPGGIAKGAEA EAVAAWLAEKK ; _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . EMBL CAC39450 . 'cytochrome c553 [Sporosarcina pasteurii]' . . . . . 100.00 85 98.59 98.59 1.98e-31 . . . . 5597 1 . . SWISS-PROT P82599 . 'Cytochrome c-553 (Cytochrome c553)' . . . . . 100.00 92 100.00 100.00 3.31e-32 . . . . 5597 1 . . PDB 1K3H . 'Nmr Solution Structure Of Oxidized Cytochrome C-553 From Bacillus Pasteurii' . . . . . 100.00 71 100.00 100.00 8.94e-32 . . . . 5597 1 . . PDB 1N9C . 'Structure And Dynamics Of Reduced Bacillus Pasteurii Cytochrome C: Oxidation State Dependent Properties And Implications For Electron Transfer Processes' . . . . . 100.00 71 100.00 100.00 8.94e-32 . . . . 5597 1 . . PDB 1C75 . '0.97 A "ab Initio" Crystal Structure Of Cytochrome C-553 From Bacillus Pasteurii' . . . . . 98.59 71 100.00 100.00 3.69e-31 . . . . 5597 1 . . PDB 1K3G . 'Nmr Solution Structure Of Oxidized Cytochrome C-553 From Bacillus Pasteurii' . . . . . 98.59 71 100.00 100.00 3.15e-31 . . . . 5597 1 . . BMRB 5172 . 'Bacillus pasteurii cytochrome' . . . . . 100.00 71 100.00 100.00 8.94e-32 . . . . 5597 1 . . PDB 1B7V . 'Structure Of The C-553 Cytochrome From Bacillus Pasteurii To 1.7 A Resolution' . . . . . 100.00 71 100.00 100.00 8.94e-32 . . . . 5597 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cytochrome c' common 5597 1 cytc abbreviation 5597 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 22 VAL . 5597 1 2 23 ASP . 5597 1 3 24 ALA . 5597 1 4 25 GLU . 5597 1 5 26 ALA . 5597 1 6 27 VAL . 5597 1 7 28 VAL . 5597 1 8 29 GLN . 5597 1 9 30 GLN . 5597 1 10 31 LYS . 5597 1 11 32 CYS . 5597 1 12 33 ILE . 5597 1 13 34 SER . 5597 1 14 35 CYS . 5597 1 15 36 HIS . 5597 1 16 37 GLY . 5597 1 17 38 GLY . 5597 1 18 39 ASP . 5597 1 19 40 LEU . 5597 1 20 41 THR . 5597 1 21 42 GLY . 5597 1 22 43 ALA . 5597 1 23 44 SER . 5597 1 24 45 ALA . 5597 1 25 46 PRO . 5597 1 26 47 ALA . 5597 1 27 48 ILE . 5597 1 28 49 ASP . 5597 1 29 50 LYS . 5597 1 30 51 ALA . 5597 1 31 52 GLY . 5597 1 32 53 ALA . 5597 1 33 54 ASN . 5597 1 34 55 TYR . 5597 1 35 56 SER . 5597 1 36 57 GLU . 5597 1 37 58 GLU . 5597 1 38 59 GLU . 5597 1 39 60 ILE . 5597 1 40 61 LEU . 5597 1 41 62 ASP . 5597 1 42 63 ILE . 5597 1 43 64 ILE . 5597 1 44 65 LEU . 5597 1 45 66 ASN . 5597 1 46 67 GLY . 5597 1 47 68 GLN . 5597 1 48 69 GLY . 5597 1 49 70 GLY . 5597 1 50 71 MET . 5597 1 51 72 PRO . 5597 1 52 73 GLY . 5597 1 53 74 GLY . 5597 1 54 75 ILE . 5597 1 55 76 ALA . 5597 1 56 77 LYS . 5597 1 57 78 GLY . 5597 1 58 79 ALA . 5597 1 59 80 GLU . 5597 1 60 81 ALA . 5597 1 61 82 GLU . 5597 1 62 83 ALA . 5597 1 63 84 VAL . 5597 1 64 85 ALA . 5597 1 65 86 ALA . 5597 1 66 87 TRP . 5597 1 67 88 LEU . 5597 1 68 89 ALA . 5597 1 69 90 GLU . 5597 1 70 91 LYS . 5597 1 71 92 LYS . 5597 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 . VAL 1 1 5597 1 . ASP 2 2 5597 1 . ALA 3 3 5597 1 . GLU 4 4 5597 1 . ALA 5 5 5597 1 . VAL 6 6 5597 1 . VAL 7 7 5597 1 . GLN 8 8 5597 1 . GLN 9 9 5597 1 . LYS 10 10 5597 1 . CYS 11 11 5597 1 . ILE 12 12 5597 1 . SER 13 13 5597 1 . CYS 14 14 5597 1 . HIS 15 15 5597 1 . GLY 16 16 5597 1 . GLY 17 17 5597 1 . ASP 18 18 5597 1 . LEU 19 19 5597 1 . THR 20 20 5597 1 . GLY 21 21 5597 1 . ALA 22 22 5597 1 . SER 23 23 5597 1 . ALA 24 24 5597 1 . PRO 25 25 5597 1 . ALA 26 26 5597 1 . ILE 27 27 5597 1 . ASP 28 28 5597 1 . LYS 29 29 5597 1 . ALA 30 30 5597 1 . GLY 31 31 5597 1 . ALA 32 32 5597 1 . ASN 33 33 5597 1 . TYR 34 34 5597 1 . SER 35 35 5597 1 . GLU 36 36 5597 1 . GLU 37 37 5597 1 . GLU 38 38 5597 1 . ILE 39 39 5597 1 . LEU 40 40 5597 1 . ASP 41 41 5597 1 . ILE 42 42 5597 1 . ILE 43 43 5597 1 . LEU 44 44 5597 1 . ASN 45 45 5597 1 . GLY 46 46 5597 1 . GLN 47 47 5597 1 . GLY 48 48 5597 1 . GLY 49 49 5597 1 . MET 50 50 5597 1 . PRO 51 51 5597 1 . GLY 52 52 5597 1 . GLY 53 53 5597 1 . ILE 54 54 5597 1 . ALA 55 55 5597 1 . LYS 56 56 5597 1 . GLY 57 57 5597 1 . ALA 58 58 5597 1 . GLU 59 59 5597 1 . ALA 60 60 5597 1 . GLU 61 61 5597 1 . ALA 62 62 5597 1 . VAL 63 63 5597 1 . ALA 64 64 5597 1 . ALA 65 65 5597 1 . TRP 66 66 5597 1 . LEU 67 67 5597 1 . ALA 68 68 5597 1 . GLU 69 69 5597 1 . LYS 70 70 5597 1 . LYS 71 71 5597 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 5597 _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 . _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 . HEM . 5597 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 5597 _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 $cytc . 1474 organism . 'Bacillus pasteurii' 'B. pasteurii' . . Eubacteria . Bacillus pasteurii . . . . . . . . . . . . . . . . . . . . . 5597 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 5597 _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 $cytc . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli C41(DE3) . . . . . . . . . . . . . . . . . . . ; the protein has been co-expressed with the ccm genes, in order to obtain insertion of the heme cofactor ; . . 5597 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 5597 _Chem_comp.ID HEM _Chem_comp.Provenance . _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 yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all . _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 HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 25 14:22:15 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)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 5597 HEM InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 5597 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 5597 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 5597 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 5597 HEM Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 5597 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 5597 HEM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 5597 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 5597 HEM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CHA . CHA . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 5597 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 5597 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 5597 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 5597 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 5597 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 5597 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 5597 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 5597 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 5597 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 5597 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 5597 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 5597 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 5597 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 5597 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 5597 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 5597 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 5597 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 5597 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 5597 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 5597 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 5597 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 5597 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 5597 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 5597 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 5597 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 5597 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 5597 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 5597 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 5597 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 5597 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 5597 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 5597 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 5597 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 5597 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 5597 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 5597 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 5597 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 5597 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 5597 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 5597 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 5597 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 5597 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 5597 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 5597 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 5597 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 5597 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 5597 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 5597 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 5597 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 5597 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 5597 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 5597 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 5597 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 5597 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 5597 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 5597 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 5597 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 5597 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 5597 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 5597 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 5597 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 5597 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 5597 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 5597 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 5597 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 5597 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 5597 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 5597 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 5597 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 5597 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 5597 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 5597 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 5597 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 5597 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 5597 HEM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CHA C1A yes N 1 . 5597 HEM 2 . DOUB CHA C4D yes N 2 . 5597 HEM 3 . SING CHA HHA no N 3 . 5597 HEM 4 . SING CHB C4A yes N 4 . 5597 HEM 5 . DOUB CHB C1B yes N 5 . 5597 HEM 6 . SING CHB HHB no N 6 . 5597 HEM 7 . SING CHC C4B yes N 7 . 5597 HEM 8 . DOUB CHC C1C yes N 8 . 5597 HEM 9 . SING CHC HHC no N 9 . 5597 HEM 10 . DOUB CHD C4C yes N 10 . 5597 HEM 11 . SING CHD C1D yes N 11 . 5597 HEM 12 . SING CHD HHD no N 12 . 5597 HEM 13 . DOUB C1A C2A yes N 13 . 5597 HEM 14 . SING C1A NA yes N 14 . 5597 HEM 15 . SING C2A C3A yes N 15 . 5597 HEM 16 . SING C2A CAA no N 16 . 5597 HEM 17 . DOUB C3A C4A yes N 17 . 5597 HEM 18 . SING C3A CMA no N 18 . 5597 HEM 19 . SING C4A NA yes N 19 . 5597 HEM 20 . SING CMA HMA no N 20 . 5597 HEM 21 . SING CMA HMAA no N 21 . 5597 HEM 22 . SING CMA HMAB no N 22 . 5597 HEM 23 . SING CAA CBA no N 23 . 5597 HEM 24 . SING CAA HAA no N 24 . 5597 HEM 25 . SING CAA HAAA no N 25 . 5597 HEM 26 . SING CBA CGA no N 26 . 5597 HEM 27 . SING CBA HBA no N 27 . 5597 HEM 28 . SING CBA HBAA no N 28 . 5597 HEM 29 . DOUB CGA O1A no N 29 . 5597 HEM 30 . SING CGA O2A no N 30 . 5597 HEM 31 . SING C1B C2B no N 31 . 5597 HEM 32 . SING C1B NB yes N 32 . 5597 HEM 33 . DOUB C2B C3B yes N 33 . 5597 HEM 34 . SING C2B CMB yes N 34 . 5597 HEM 35 . SING C3B C4B no N 35 . 5597 HEM 36 . SING C3B CAB yes N 36 . 5597 HEM 37 . DOUB C4B NB no N 37 . 5597 HEM 38 . SING CMB HMB yes N 38 . 5597 HEM 39 . SING CMB HMBA no N 39 . 5597 HEM 40 . SING CMB HMBB no N 40 . 5597 HEM 41 . DOUB CAB CBB no N 41 . 5597 HEM 42 . SING CAB HAB no N 42 . 5597 HEM 43 . SING CBB HBB no N 43 . 5597 HEM 44 . SING CBB HBBA no N 44 . 5597 HEM 45 . SING C1C C2C no N 45 . 5597 HEM 46 . SING C1C NC yes N 46 . 5597 HEM 47 . DOUB C2C C3C yes N 47 . 5597 HEM 48 . SING C2C CMC yes N 48 . 5597 HEM 49 . SING C3C C4C no N 49 . 5597 HEM 50 . SING C3C CAC yes N 50 . 5597 HEM 51 . SING C4C NC no N 51 . 5597 HEM 52 . SING CMC HMC yes N 52 . 5597 HEM 53 . SING CMC HMCA no N 53 . 5597 HEM 54 . SING CMC HMCB no N 54 . 5597 HEM 55 . DOUB CAC CBC no N 55 . 5597 HEM 56 . SING CAC HAC no N 56 . 5597 HEM 57 . SING CBC HBC no N 57 . 5597 HEM 58 . SING CBC HBCA no N 58 . 5597 HEM 59 . SING C1D C2D no N 59 . 5597 HEM 60 . DOUB C1D ND yes N 60 . 5597 HEM 61 . DOUB C2D C3D yes N 61 . 5597 HEM 62 . SING C2D CMD yes N 62 . 5597 HEM 63 . SING C3D C4D no N 63 . 5597 HEM 64 . SING C3D CAD yes N 64 . 5597 HEM 65 . SING C4D ND no N 65 . 5597 HEM 66 . SING CMD HMD yes N 66 . 5597 HEM 67 . SING CMD HMDA no N 67 . 5597 HEM 68 . SING CMD HMDB no N 68 . 5597 HEM 69 . SING CAD CBD no N 69 . 5597 HEM 70 . SING CAD HAD no N 70 . 5597 HEM 71 . SING CAD HADA no N 71 . 5597 HEM 72 . SING CBD CGD no N 72 . 5597 HEM 73 . SING CBD HBD no N 73 . 5597 HEM 74 . SING CBD HBDA no N 74 . 5597 HEM 75 . DOUB CGD O1D no N 75 . 5597 HEM 76 . SING CGD O2D no N 76 . 5597 HEM 77 . SING O2A H2A no N 77 . 5597 HEM 78 . SING O2D H2D no N 78 . 5597 HEM 79 . SING FE NA no N 79 . 5597 HEM 80 . SING FE NB no N 80 . 5597 HEM 81 . SING FE NC no N 81 . 5597 HEM 82 . SING FE ND no N 82 . 5597 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Sample.Sf_category sample _Sample.Sf_framecode sample1 _Sample.Entry_ID 5597 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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' . . . 1 $cytc . . 1 . . mM . . . . 5597 1 2 'phosphate buffer' . . . . . . . 100 . . mM . . . . 5597 1 stop_ save_ save_sample2 _Sample.Sf_category sample _Sample.Sf_framecode sample2 _Sample.Entry_ID 5597 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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' '[U-90% 15N]' . . 1 $cytc . . 1 . . mM . . . . 5597 2 2 'phosphate buffer' . . . . . . . 100 . . mM . . . . 5597 2 stop_ save_ ####################### # Sample conditions # ####################### save_condition1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition1 _Sample_condition_list.Entry_ID 5597 _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 pH 7.0 0.1 n/a 5597 1 temperature 296 1 K 5597 1 'ionic strength' 100 . mM 5597 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5597 _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_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5597 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _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 5597 _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 Bruker AVANCE . 800 . . . 5597 1 2 NMR_spectrometer_2 Bruker AVANCE . 500 . . . 5597 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 5597 _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-15N NOESY' yes 1 . . . . . . . . . . . . . . 1 $condition1 . . . . . . . . . . . . . . . . . . . . . 5597 1 2 '1H-15N TOCSY' no . . . . . . . . . . . . . . . 1 $condition1 . . . . . . . . . . . . . . . . . . . . . 5597 1 3 '1H-1H NOESY' yes 2 . . . . . . . . . . . . . . 1 $condition1 . . . . . . . . . . . . . . . . . . . . . 5597 1 4 '1H-1H TOCSY' yes 3 . . . . . . . . . . . . . . 1 $condition1 . . . . . . . . . . . . . . . . . . . . . 5597 1 5 HNHA yes 4 . . . . . . . . . . . . . . 1 $condition1 . . . . . . . . . . . . . . . . . . . . . 5597 1 6 HNHB yes 5 . . . . . . . . . . . . . . 1 $condition1 . . . . . . . . . . . . . . . . . . . . . 5597 1 7 'N15 HSQC' yes 6 . . . . . . . . . . . . . . 1 $condition1 . . . . . . . . . . . . . . . . . . . . . 5597 1 stop_ save_ save_NMR_spectrometer_expt_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_1 _NMR_spec_expt.Entry_ID 5597 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/3Dnoesy15Nhsqc/' . . . . . . . 5597 1 acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/3Dnoesy15Nhsqc/' . . . . . . . 5597 1 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/3Dnoesy15Nhsqc/' . . . . . . . 5597 1 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/3Dnoesy15Nhsqc/' . . . . . . . 5597 1 procs 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/3Dnoesy15Nhsqc/pdata/13/' . . . . . . . 5597 1 stop_ save_ save_NMR_spectrometer_expt_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_2 _NMR_spec_expt.Entry_ID 5597 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/2Dnoesy/' . . . . . . . 5597 2 acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/2Dnoesy/' . . . . . . . 5597 2 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/2Dnoesy/' . . . . . . . 5597 2 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/2Dnoesy/' . . . . . . . 5597 2 procs 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/2Dnoesy/pdata/1/' . . . . . . . 5597 2 stop_ save_ save_NMR_spectrometer_expt_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_3 _NMR_spec_expt.Entry_ID 5597 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/2DtocsyT286/' . . . . . . . 5597 3 acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/2DtocsyT286/' . . . . . . . 5597 3 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/2DtocsyT286/' . . . . . . . 5597 3 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/2DtocsyT286/' . . . . . . . 5597 3 procs 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/2DtocsyT286/pdata/1/' . . . . . . . 5597 3 stop_ save_ save_NMR_spectrometer_expt_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_4 _NMR_spec_expt.Entry_ID 5597 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNHA _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/3Dhnha/' . . . . . . . 5597 4 acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/3Dhnha/' . . . . . . . 5597 4 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/3Dhnha/' . . . . . . . 5597 4 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/3Dhnha/' . . . . . . . 5597 4 procs 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/3Dhnha/pdata/23/' . . . . . . . 5597 4 stop_ save_ save_NMR_spectrometer_expt_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_5 _NMR_spec_expt.Entry_ID 5597 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNHB _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/3Dhnhb/' . . . . . . . 5597 5 acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/3Dhnhb/' . . . . . . . 5597 5 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/3Dhnhb/' . . . . . . . 5597 5 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/3Dhnhb/' . . . . . . . 5597 5 procs 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/3Dhnhb/pdata/23/' . . . . . . . 5597 5 stop_ save_ save_NMR_spectrometer_expt_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_6 _NMR_spec_expt.Entry_ID 5597 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 'N15 HSQC' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/15Nhsqc/' . . . . . . . 5597 6 acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/15Nhsqc/' . . . . . . . 5597 6 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/15Nhsqc/' . . . . . . . 5597 6 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/15Nhsqc/' . . . . . . . 5597 6 procs 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5597/timedomain_data/15Nhsqc/pdata/1/' . . . . . . . 5597 6 stop_ 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 5597 _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 5597 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5597 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_csset1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode csset1 _Assigned_chem_shift_list.Entry_ID 5597 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition1 _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 . . 2 $sample2 . 5597 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 VAL HA H 1 3.87 . . 1 . . . . 22 . . . 5597 1 2 . 1 1 1 1 VAL HB H 1 1.74 . . 1 . . . . 22 . . . 5597 1 3 . 1 1 1 1 VAL HG11 H 1 0.71 . . 1 . . . . 22 . . . 5597 1 4 . 1 1 1 1 VAL HG12 H 1 0.71 . . 1 . . . . 22 . . . 5597 1 5 . 1 1 1 1 VAL HG13 H 1 0.71 . . 1 . . . . 22 . . . 5597 1 6 . 1 1 1 1 VAL HG21 H 1 0.79 . . 1 . . . . 22 . . . 5597 1 7 . 1 1 1 1 VAL HG22 H 1 0.79 . . 1 . . . . 22 . . . 5597 1 8 . 1 1 1 1 VAL HG23 H 1 0.79 . . 1 . . . . 22 . . . 5597 1 9 . 1 1 2 2 ASP H H 1 8.49 . . 1 . . . . 23 . . . 5597 1 10 . 1 1 2 2 ASP N N 15 126.55 . . 1 . . . . 23 . . . 5597 1 11 . 1 1 2 2 ASP HA H 1 4.48 . . 1 . . . . 23 . . . 5597 1 12 . 1 1 2 2 ASP HB2 H 1 2.38 . . 1 . . . . 23 . . . 5597 1 13 . 1 1 2 2 ASP HB3 H 1 2.77 . . 1 . . . . 23 . . . 5597 1 14 . 1 1 3 3 ALA H H 1 8.28 . . 1 . . . . 24 . . . 5597 1 15 . 1 1 3 3 ALA N N 15 126.91 . . 1 . . . . 24 . . . 5597 1 16 . 1 1 3 3 ALA HA H 1 3.42 . . 1 . . . . 24 . . . 5597 1 17 . 1 1 3 3 ALA HB1 H 1 0.89 . . 1 . . . . 24 . . . 5597 1 18 . 1 1 3 3 ALA HB2 H 1 0.89 . . 1 . . . . 24 . . . 5597 1 19 . 1 1 3 3 ALA HB3 H 1 0.89 . . 1 . . . . 24 . . . 5597 1 20 . 1 1 4 4 GLU H H 1 7.59 . . 1 . . . . 25 . . . 5597 1 21 . 1 1 4 4 GLU N N 15 115.03 . . 1 . . . . 25 . . . 5597 1 22 . 1 1 4 4 GLU HA H 1 2.60 . . 1 . . . . 25 . . . 5597 1 23 . 1 1 4 4 GLU HB2 H 1 1.55 . . 1 . . . . 25 . . . 5597 1 24 . 1 1 4 4 GLU HB3 H 1 1.71 . . 1 . . . . 25 . . . 5597 1 25 . 1 1 4 4 GLU HG2 H 1 1.89 . . 1 . . . . 25 . . . 5597 1 26 . 1 1 4 4 GLU HG3 H 1 1.96 . . 1 . . . . 25 . . . 5597 1 27 . 1 1 5 5 ALA H H 1 7.06 . . 1 . . . . 26 . . . 5597 1 28 . 1 1 5 5 ALA N N 15 120.43 . . 1 . . . . 26 . . . 5597 1 29 . 1 1 5 5 ALA HA H 1 3.91 . . 1 . . . . 26 . . . 5597 1 30 . 1 1 5 5 ALA HB1 H 1 1.28 . . 1 . . . . 26 . . . 5597 1 31 . 1 1 5 5 ALA HB2 H 1 1.28 . . 1 . . . . 26 . . . 5597 1 32 . 1 1 5 5 ALA HB3 H 1 1.28 . . 1 . . . . 26 . . . 5597 1 33 . 1 1 6 6 VAL H H 1 7.55 . . 1 . . . . 27 . . . 5597 1 34 . 1 1 6 6 VAL N N 15 118.87 . . 1 . . . . 27 . . . 5597 1 35 . 1 1 6 6 VAL HA H 1 3.57 . . 1 . . . . 27 . . . 5597 1 36 . 1 1 6 6 VAL HB H 1 1.96 . . 1 . . . . 27 . . . 5597 1 37 . 1 1 6 6 VAL HG11 H 1 0.79 . . 1 . . . . 27 . . . 5597 1 38 . 1 1 6 6 VAL HG12 H 1 0.79 . . 1 . . . . 27 . . . 5597 1 39 . 1 1 6 6 VAL HG13 H 1 0.79 . . 1 . . . . 27 . . . 5597 1 40 . 1 1 6 6 VAL HG21 H 1 0.86 . . 1 . . . . 27 . . . 5597 1 41 . 1 1 6 6 VAL HG22 H 1 0.86 . . 1 . . . . 27 . . . 5597 1 42 . 1 1 6 6 VAL HG23 H 1 0.86 . . 1 . . . . 27 . . . 5597 1 43 . 1 1 7 7 VAL H H 1 8.09 . . 1 . . . . 28 . . . 5597 1 44 . 1 1 7 7 VAL N N 15 120.55 . . 1 . . . . 28 . . . 5597 1 45 . 1 1 7 7 VAL HA H 1 4.01 . . 1 . . . . 28 . . . 5597 1 46 . 1 1 7 7 VAL HB H 1 1.88 . . 1 . . . . 28 . . . 5597 1 47 . 1 1 7 7 VAL HG11 H 1 0.76 . . 1 . . . . 28 . . . 5597 1 48 . 1 1 7 7 VAL HG12 H 1 0.76 . . 1 . . . . 28 . . . 5597 1 49 . 1 1 7 7 VAL HG13 H 1 0.76 . . 1 . . . . 28 . . . 5597 1 50 . 1 1 7 7 VAL HG21 H 1 1.02 . . 1 . . . . 28 . . . 5597 1 51 . 1 1 7 7 VAL HG22 H 1 1.02 . . 1 . . . . 28 . . . 5597 1 52 . 1 1 7 7 VAL HG23 H 1 1.02 . . 1 . . . . 28 . . . 5597 1 53 . 1 1 8 8 GLN H H 1 7.83 . . 1 . . . . 29 . . . 5597 1 54 . 1 1 8 8 GLN N N 15 117.07 . . 1 . . . . 29 . . . 5597 1 55 . 1 1 8 8 GLN HA H 1 3.86 . . 1 . . . . 29 . . . 5597 1 56 . 1 1 8 8 GLN HB2 H 1 2.02 . . 1 . . . . 29 . . . 5597 1 57 . 1 1 8 8 GLN HB3 H 1 2.07 . . 1 . . . . 29 . . . 5597 1 58 . 1 1 8 8 GLN HG2 H 1 2.34 . . 1 . . . . 29 . . . 5597 1 59 . 1 1 8 8 GLN HG3 H 1 2.38 . . 1 . . . . 29 . . . 5597 1 60 . 1 1 8 8 GLN NE2 N 15 111.91 . . 1 . . . . 29 . . . 5597 1 61 . 1 1 8 8 GLN HE21 H 1 6.83 . . 1 . . . . 29 . . . 5597 1 62 . 1 1 8 8 GLN HE22 H 1 7.42 . . 1 . . . . 29 . . . 5597 1 63 . 1 1 9 9 GLN H H 1 7.64 . . 1 . . . . 30 . . . 5597 1 64 . 1 1 9 9 GLN N N 15 115.63 . . 1 . . . . 30 . . . 5597 1 65 . 1 1 9 9 GLN HA H 1 4.21 . . 1 . . . . 30 . . . 5597 1 66 . 1 1 9 9 GLN HB2 H 1 2.16 . . 1 . . . . 30 . . . 5597 1 67 . 1 1 9 9 GLN HB3 H 1 2.18 . . 1 . . . . 30 . . . 5597 1 68 . 1 1 9 9 GLN HG2 H 1 2.33 . . 1 . . . . 30 . . . 5597 1 69 . 1 1 9 9 GLN HG3 H 1 2.49 . . 1 . . . . 30 . . . 5597 1 70 . 1 1 9 9 GLN NE2 N 15 110.95 . . 1 . . . . 30 . . . 5597 1 71 . 1 1 9 9 GLN HE21 H 1 6.77 . . 1 . . . . 30 . . . 5597 1 72 . 1 1 9 9 GLN HE22 H 1 7.40 . . 1 . . . . 30 . . . 5597 1 73 . 1 1 10 10 LYS H H 1 8.76 . . 1 . . . . 31 . . . 5597 1 74 . 1 1 10 10 LYS N N 15 113.83 . . 1 . . . . 31 . . . 5597 1 75 . 1 1 10 10 LYS HA H 1 4.86 . . 1 . . . . 31 . . . 5597 1 76 . 1 1 10 10 LYS HB2 H 1 2.17 . . 1 . . . . 31 . . . 5597 1 77 . 1 1 10 10 LYS HB3 H 1 2.26 . . 1 . . . . 31 . . . 5597 1 78 . 1 1 10 10 LYS HG2 H 1 1.51 . . 1 . . . . 31 . . . 5597 1 79 . 1 1 10 10 LYS HG3 H 1 1.55 . . 1 . . . . 31 . . . 5597 1 80 . 1 1 10 10 LYS HD2 H 1 1.64 . . 1 . . . . 31 . . . 5597 1 81 . 1 1 10 10 LYS HD3 H 1 1.80 . . 1 . . . . 31 . . . 5597 1 82 . 1 1 10 10 LYS HE2 H 1 3.06 . . 1 . . . . 31 . . . 5597 1 83 . 1 1 11 11 CYS H H 1 8.77 . . 1 . . . . 32 . . . 5597 1 84 . 1 1 11 11 CYS N N 15 114.98 . . 1 . . . . 32 . . . 5597 1 85 . 1 1 11 11 CYS HA H 1 6.04 . . 1 . . . . 32 . . . 5597 1 86 . 1 1 11 11 CYS HB2 H 1 2.45 . . 1 . . . . 32 . . . 5597 1 87 . 1 1 11 11 CYS HB3 H 1 2.58 . . 1 . . . . 32 . . . 5597 1 88 . 1 1 12 12 ILE H H 1 6.96 . . 1 . . . . 33 . . . 5597 1 89 . 1 1 12 12 ILE N N 15 110.47 . . 1 . . . . 33 . . . 5597 1 90 . 1 1 12 12 ILE HA H 1 3.20 . . 1 . . . . 33 . . . 5597 1 91 . 1 1 12 12 ILE HB H 1 1.29 . . 1 . . . . 33 . . . 5597 1 92 . 1 1 12 12 ILE CG2 C 13 0.79 . . 1 . . . . 33 . . . 5597 1 93 . 1 1 12 12 ILE HG12 H 1 1.04 . . 1 . . . . 33 . . . 5597 1 94 . 1 1 12 12 ILE HD11 H 1 0.15 . . 1 . . . . 33 . . . 5597 1 95 . 1 1 12 12 ILE HD12 H 1 0.15 . . 1 . . . . 33 . . . 5597 1 96 . 1 1 12 12 ILE HD13 H 1 0.15 . . 1 . . . . 33 . . . 5597 1 97 . 1 1 13 13 SER H H 1 8.52 . . 1 . . . . 34 . . . 5597 1 98 . 1 1 13 13 SER N N 15 119.35 . . 1 . . . . 34 . . . 5597 1 99 . 1 1 13 13 SER HA H 1 3.87 . . 1 . . . . 34 . . . 5597 1 100 . 1 1 13 13 SER HB2 H 1 3.83 . . 1 . . . . 34 . . . 5597 1 101 . 1 1 13 13 SER HB3 H 1 3.90 . . 1 . . . . 34 . . . 5597 1 102 . 1 1 14 14 CYS H H 1 6.10 . . 1 . . . . 35 . . . 5597 1 103 . 1 1 14 14 CYS N N 15 114.67 . . 1 . . . . 35 . . . 5597 1 104 . 1 1 14 14 CYS HA H 1 4.37 . . 1 . . . . 35 . . . 5597 1 105 . 1 1 14 14 CYS HB2 H 1 2.06 . . 1 . . . . 35 . . . 5597 1 106 . 1 1 14 14 CYS HB3 H 1 0.74 . . 1 . . . . 35 . . . 5597 1 107 . 1 1 15 15 HIS H H 1 6.12 . . 1 . . . . 36 . . . 5597 1 108 . 1 1 15 15 HIS N N 15 112.87 . . 1 . . . . 36 . . . 5597 1 109 . 1 1 15 15 HIS HA H 1 2.58 . . 1 . . . . 36 . . . 5597 1 110 . 1 1 15 15 HIS HB2 H 1 1.30 . . 1 . . . . 36 . . . 5597 1 111 . 1 1 15 15 HIS HB3 H 1 0.87 . . 1 . . . . 36 . . . 5597 1 112 . 1 1 15 15 HIS ND1 N 15 164.58 . . 1 . . . . 36 . . . 5597 1 113 . 1 1 15 15 HIS HD1 H 1 9.56 . . 1 . . . . 36 . . . 5597 1 114 . 1 1 15 15 HIS HD2 H 1 0.47 . . 1 . . . . 36 . . . 5597 1 115 . 1 1 15 15 HIS HE1 H 1 0.50 . . 1 . . . . 36 . . . 5597 1 116 . 1 1 16 16 GLY H H 1 7.08 . . 1 . . . . 37 . . . 5597 1 117 . 1 1 16 16 GLY N N 15 106.75 . . 1 . . . . 37 . . . 5597 1 118 . 1 1 16 16 GLY HA2 H 1 3.20 . . 1 . . . . 37 . . . 5597 1 119 . 1 1 16 16 GLY HA3 H 1 3.92 . . 1 . . . . 37 . . . 5597 1 120 . 1 1 17 17 GLY H H 1 8.31 . . 1 . . . . 38 . . . 5597 1 121 . 1 1 17 17 GLY N N 15 108.07 . . 1 . . . . 38 . . . 5597 1 122 . 1 1 17 17 GLY HA2 H 1 3.44 . . 1 . . . . 38 . . . 5597 1 123 . 1 1 17 17 GLY HA3 H 1 3.67 . . 1 . . . . 38 . . . 5597 1 124 . 1 1 18 18 ASP H H 1 7.42 . . 1 . . . . 39 . . . 5597 1 125 . 1 1 18 18 ASP N N 15 115.87 . . 1 . . . . 39 . . . 5597 1 126 . 1 1 18 18 ASP HA H 1 4.46 . . 1 . . . . 39 . . . 5597 1 127 . 1 1 18 18 ASP HB2 H 1 2.36 . . 1 . . . . 39 . . . 5597 1 128 . 1 1 18 18 ASP HB3 H 1 2.78 . . 1 . . . . 39 . . . 5597 1 129 . 1 1 19 19 LEU H H 1 7.46 . . 1 . . . . 40 . . . 5597 1 130 . 1 1 19 19 LEU N N 15 109.03 . . 1 . . . . 40 . . . 5597 1 131 . 1 1 19 19 LEU HA H 1 3.15 . . 1 . . . . 40 . . . 5597 1 132 . 1 1 19 19 LEU HB2 H 1 1.01 . . 1 . . . . 40 . . . 5597 1 133 . 1 1 19 19 LEU HB3 H 1 1.07 . . 1 . . . . 40 . . . 5597 1 134 . 1 1 19 19 LEU HD11 H 1 0.15 . . 1 . . . . 40 . . . 5597 1 135 . 1 1 19 19 LEU HD12 H 1 0.15 . . 1 . . . . 40 . . . 5597 1 136 . 1 1 19 19 LEU HD13 H 1 0.15 . . 1 . . . . 40 . . . 5597 1 137 . 1 1 19 19 LEU HD21 H 1 0.62 . . 1 . . . . 40 . . . 5597 1 138 . 1 1 19 19 LEU HD22 H 1 0.62 . . 1 . . . . 40 . . . 5597 1 139 . 1 1 19 19 LEU HD23 H 1 0.62 . . 1 . . . . 40 . . . 5597 1 140 . 1 1 19 19 LEU HG H 1 1.79 . . 1 . . . . 40 . . . 5597 1 141 . 1 1 20 20 THR H H 1 7.39 . . 1 . . . . 41 . . . 5597 1 142 . 1 1 20 20 THR N N 15 105.67 . . 1 . . . . 41 . . . 5597 1 143 . 1 1 20 20 THR HA H 1 3.95 . . 1 . . . . 41 . . . 5597 1 144 . 1 1 20 20 THR HB H 1 4.25 . . 1 . . . . 41 . . . 5597 1 145 . 1 1 20 20 THR HG21 H 1 0.81 . . 1 . . . . 41 . . . 5597 1 146 . 1 1 20 20 THR HG22 H 1 0.81 . . 1 . . . . 41 . . . 5597 1 147 . 1 1 20 20 THR HG23 H 1 0.81 . . 1 . . . . 41 . . . 5597 1 148 . 1 1 21 21 GLY H H 1 7.61 . . 1 . . . . 42 . . . 5597 1 149 . 1 1 21 21 GLY N N 15 111.31 . . 1 . . . . 42 . . . 5597 1 150 . 1 1 21 21 GLY HA2 H 1 2.60 . . 1 . . . . 42 . . . 5597 1 151 . 1 1 21 21 GLY HA3 H 1 3.98 . . 1 . . . . 42 . . . 5597 1 152 . 1 1 22 22 ALA H H 1 7.48 . . 1 . . . . 43 . . . 5597 1 153 . 1 1 22 22 ALA N N 15 125.59 . . 1 . . . . 43 . . . 5597 1 154 . 1 1 22 22 ALA HA H 1 3.98 . . 1 . . . . 43 . . . 5597 1 155 . 1 1 22 22 ALA HB1 H 1 0.82 . . 1 . . . . 43 . . . 5597 1 156 . 1 1 22 22 ALA HB2 H 1 0.82 . . 1 . . . . 43 . . . 5597 1 157 . 1 1 22 22 ALA HB3 H 1 0.82 . . 1 . . . . 43 . . . 5597 1 158 . 1 1 23 23 SER H H 1 7.76 . . 1 . . . . 44 . . . 5597 1 159 . 1 1 23 23 SER N N 15 118.63 . . 1 . . . . 44 . . . 5597 1 160 . 1 1 23 23 SER HA H 1 4.08 . . 1 . . . . 44 . . . 5597 1 161 . 1 1 23 23 SER HB2 H 1 3.78 . . 1 . . . . 44 . . . 5597 1 162 . 1 1 23 23 SER HB3 H 1 3.91 . . 1 . . . . 44 . . . 5597 1 163 . 1 1 24 24 ALA H H 1 7.30 . . 1 . . . . 45 . . . 5597 1 164 . 1 1 24 24 ALA N N 15 125.11 . . 1 . . . . 45 . . . 5597 1 165 . 1 1 24 24 ALA HA H 1 4.17 . . 1 . . . . 45 . . . 5597 1 166 . 1 1 24 24 ALA HB1 H 1 -1.64 . . 1 . . . . 45 . . . 5597 1 167 . 1 1 24 24 ALA HB2 H 1 -1.64 . . 1 . . . . 45 . . . 5597 1 168 . 1 1 24 24 ALA HB3 H 1 -1.64 . . 1 . . . . 45 . . . 5597 1 169 . 1 1 25 25 PRO HA H 1 3.91 . . 1 . . . . 46 . . . 5597 1 170 . 1 1 25 25 PRO HB2 H 1 2.12 . . 1 . . . . 46 . . . 5597 1 171 . 1 1 25 25 PRO HB3 H 1 2.17 . . 1 . . . . 46 . . . 5597 1 172 . 1 1 25 25 PRO HG2 H 1 1.48 . . 1 . . . . 46 . . . 5597 1 173 . 1 1 25 25 PRO HG3 H 1 1.786 . . 1 . . . . 46 . . . 5597 1 174 . 1 1 25 25 PRO HD2 H 1 2.41 . . 1 . . . . 46 . . . 5597 1 175 . 1 1 25 25 PRO HD3 H 1 3.49 . . 1 . . . . 46 . . . 5597 1 176 . 1 1 26 26 ALA H H 1 7.92 . . 1 . . . . 47 . . . 5597 1 177 . 1 1 26 26 ALA N N 15 120.31 . . 1 . . . . 47 . . . 5597 1 178 . 1 1 26 26 ALA HA H 1 3.37 . . 1 . . . . 47 . . . 5597 1 179 . 1 1 26 26 ALA HB1 H 1 1.10 . . 1 . . . . 47 . . . 5597 1 180 . 1 1 26 26 ALA HB2 H 1 1.10 . . 1 . . . . 47 . . . 5597 1 181 . 1 1 26 26 ALA HB3 H 1 1.10 . . 1 . . . . 47 . . . 5597 1 182 . 1 1 27 27 ILE H H 1 7.77 . . 1 . . . . 48 . . . 5597 1 183 . 1 1 27 27 ILE N N 15 112.15 . . 1 . . . . 48 . . . 5597 1 184 . 1 1 27 27 ILE HA H 1 4.17 . . 1 . . . . 48 . . . 5597 1 185 . 1 1 27 27 ILE HB H 1 1.82 . . 1 . . . . 48 . . . 5597 1 186 . 1 1 27 27 ILE HG21 H 1 -0.84 . . 1 . . . . 48 . . . 5597 1 187 . 1 1 27 27 ILE HG22 H 1 -0.84 . . 1 . . . . 48 . . . 5597 1 188 . 1 1 27 27 ILE HG23 H 1 -0.84 . . 1 . . . . 48 . . . 5597 1 189 . 1 1 27 27 ILE HG12 H 1 -0.95 . . 1 . . . . 48 . . . 5597 1 190 . 1 1 27 27 ILE HG13 H 1 -1.37 . . 1 . . . . 48 . . . 5597 1 191 . 1 1 27 27 ILE HD11 H 1 0.41 . . 1 . . . . 48 . . . 5597 1 192 . 1 1 27 27 ILE HD12 H 1 0.41 . . 1 . . . . 48 . . . 5597 1 193 . 1 1 27 27 ILE HD13 H 1 0.41 . . 1 . . . . 48 . . . 5597 1 194 . 1 1 28 28 ASP H H 1 8.25 . . 1 . . . . 49 . . . 5597 1 195 . 1 1 28 28 ASP N N 15 119.98 . . 1 . . . . 49 . . . 5597 1 196 . 1 1 28 28 ASP HA H 1 3.60 . . 1 . . . . 49 . . . 5597 1 197 . 1 1 28 28 ASP HB2 H 1 2.13 . . 1 . . . . 49 . . . 5597 1 198 . 1 1 28 28 ASP HB3 H 1 2.31 . . 1 . . . . 49 . . . 5597 1 199 . 1 1 29 29 LYS H H 1 7.72 . . 1 . . . . 50 . . . 5597 1 200 . 1 1 29 29 LYS N N 15 117.43 . . 1 . . . . 50 . . . 5597 1 201 . 1 1 29 29 LYS HA H 1 4.22 . . 1 . . . . 50 . . . 5597 1 202 . 1 1 29 29 LYS HB2 H 1 1.17 . . 1 . . . . 50 . . . 5597 1 203 . 1 1 29 29 LYS HB3 H 1 1.69 . . 1 . . . . 50 . . . 5597 1 204 . 1 1 29 29 LYS HG2 H 1 0.86 . . 1 . . . . 50 . . . 5597 1 205 . 1 1 29 29 LYS HG3 H 1 0.98 . . 1 . . . . 50 . . . 5597 1 206 . 1 1 29 29 LYS HD2 H 1 1.26 . . 1 . . . . 50 . . . 5597 1 207 . 1 1 29 29 LYS HD3 H 1 1.42 . . 1 . . . . 50 . . . 5597 1 208 . 1 1 29 29 LYS HE2 H 1 2.72 . . 1 . . . . 50 . . . 5597 1 209 . 1 1 30 30 ALA H H 1 7.13 . . 1 . . . . 51 . . . 5597 1 210 . 1 1 30 30 ALA N N 15 121.03 . . 1 . . . . 51 . . . 5597 1 211 . 1 1 30 30 ALA HA H 1 4.24 . . 1 . . . . 51 . . . 5597 1 212 . 1 1 30 30 ALA HB1 H 1 1.55 . . 1 . . . . 51 . . . 5597 1 213 . 1 1 30 30 ALA HB2 H 1 1.55 . . 1 . . . . 51 . . . 5597 1 214 . 1 1 30 30 ALA HB3 H 1 1.55 . . 1 . . . . 51 . . . 5597 1 215 . 1 1 31 31 GLY H H 1 8.29 . . 1 . . . . 52 . . . 5597 1 216 . 1 1 31 31 GLY N N 15 103.99 . . 1 . . . . 52 . . . 5597 1 217 . 1 1 31 31 GLY HA2 H 1 3.67 . . 1 . . . . 52 . . . 5597 1 218 . 1 1 31 31 GLY HA3 H 1 4.37 . . 1 . . . . 52 . . . 5597 1 219 . 1 1 32 32 ALA H H 1 7.97 . . 1 . . . . 53 . . . 5597 1 220 . 1 1 32 32 ALA N N 15 120.67 . . 1 . . . . 53 . . . 5597 1 221 . 1 1 32 32 ALA HA H 1 4.16 . . 1 . . . . 53 . . . 5597 1 222 . 1 1 32 32 ALA HB1 H 1 1.40 . . 1 . . . . 53 . . . 5597 1 223 . 1 1 32 32 ALA HB2 H 1 1.40 . . 1 . . . . 53 . . . 5597 1 224 . 1 1 32 32 ALA HB3 H 1 1.40 . . 1 . . . . 53 . . . 5597 1 225 . 1 1 33 33 ASN H H 1 7.49 . . 1 . . . . 54 . . . 5597 1 226 . 1 1 33 33 ASN N N 15 113.35 . . 1 . . . . 54 . . . 5597 1 227 . 1 1 33 33 ASN HA H 1 4.59 . . 1 . . . . 54 . . . 5597 1 228 . 1 1 33 33 ASN HB2 H 1 2.21 . . 1 . . . . 54 . . . 5597 1 229 . 1 1 33 33 ASN HB3 H 1 2.34 . . 1 . . . . 54 . . . 5597 1 230 . 1 1 33 33 ASN ND2 N 15 113.59 . . 1 . . . . 54 . . . 5597 1 231 . 1 1 33 33 ASN HD21 H 1 6.74 . . 1 . . . . 54 . . . 5597 1 232 . 1 1 33 33 ASN HD22 H 1 7.25 . . 1 . . . . 54 . . . 5597 1 233 . 1 1 34 34 TYR H H 1 8.07 . . 1 . . . . 55 . . . 5597 1 234 . 1 1 34 34 TYR N N 15 118.27 . . 1 . . . . 55 . . . 5597 1 235 . 1 1 34 34 TYR HA H 1 5.02 . . 1 . . . . 55 . . . 5597 1 236 . 1 1 34 34 TYR HB2 H 1 2.58 . . 1 . . . . 55 . . . 5597 1 237 . 1 1 34 34 TYR HB3 H 1 3.32 . . 1 . . . . 55 . . . 5597 1 238 . 1 1 34 34 TYR HD1 H 1 7.29 . . 1 . . . . 55 . . . 5597 1 239 . 1 1 34 34 TYR HE2 H 1 6.97 . . 1 . . . . 55 . . . 5597 1 240 . 1 1 35 35 SER H H 1 9.11 . . 1 . . . . 56 . . . 5597 1 241 . 1 1 35 35 SER N N 15 114.91 . . 1 . . . . 56 . . . 5597 1 242 . 1 1 35 35 SER HA H 1 4.56 . . 1 . . . . 56 . . . 5597 1 243 . 1 1 35 35 SER HB2 H 1 3.96 . . 1 . . . . 56 . . . 5597 1 244 . 1 1 35 35 SER HB3 H 1 4.35 . . 1 . . . . 56 . . . 5597 1 245 . 1 1 36 36 GLU H H 1 9.02 . . 1 . . . . 57 . . . 5597 1 246 . 1 1 36 36 GLU N N 15 121.63 . . 1 . . . . 57 . . . 5597 1 247 . 1 1 36 36 GLU HA H 1 3.67 . . 1 . . . . 57 . . . 5597 1 248 . 1 1 36 36 GLU HB2 H 1 1.85 . . 1 . . . . 57 . . . 5597 1 249 . 1 1 36 36 GLU HB3 H 1 1.99 . . 1 . . . . 57 . . . 5597 1 250 . 1 1 36 36 GLU HG2 H 1 1.89 . . 1 . . . . 57 . . . 5597 1 251 . 1 1 37 37 GLU H H 1 8.68 . . 1 . . . . 58 . . . 5597 1 252 . 1 1 37 37 GLU N N 15 116.23 . . 1 . . . . 58 . . . 5597 1 253 . 1 1 37 37 GLU HA H 1 3.81 . . 1 . . . . 58 . . . 5597 1 254 . 1 1 37 37 GLU HB2 H 1 1.83 . . 1 . . . . 58 . . . 5597 1 255 . 1 1 37 37 GLU HB3 H 1 1.91 . . 1 . . . . 58 . . . 5597 1 256 . 1 1 37 37 GLU HG2 H 1 2.19 . . 1 . . . . 58 . . . 5597 1 257 . 1 1 37 37 GLU HG3 H 1 2.25 . . 1 . . . . 58 . . . 5597 1 258 . 1 1 38 38 GLU H H 1 7.71 . . 1 . . . . 59 . . . 5597 1 259 . 1 1 38 38 GLU N N 15 120.07 . . 1 . . . . 59 . . . 5597 1 260 . 1 1 38 38 GLU HA H 1 3.94 . . 1 . . . . 59 . . . 5597 1 261 . 1 1 38 38 GLU HB2 H 1 2.04 . . 1 . . . . 59 . . . 5597 1 262 . 1 1 38 38 GLU HB3 H 1 2.62 . . 1 . . . . 59 . . . 5597 1 263 . 1 1 38 38 GLU HG2 H 1 2.30 . . 1 . . . . 59 . . . 5597 1 264 . 1 1 38 38 GLU HG3 H 1 2.35 . . 1 . . . . 59 . . . 5597 1 265 . 1 1 39 39 ILE H H 1 8.37 . . 1 . . . . 60 . . . 5597 1 266 . 1 1 39 39 ILE N N 15 119.71 . . 1 . . . . 60 . . . 5597 1 267 . 1 1 39 39 ILE HA H 1 3.36 . . 1 . . . . 60 . . . 5597 1 268 . 1 1 39 39 ILE HB H 1 1.91 . . 1 . . . . 60 . . . 5597 1 269 . 1 1 39 39 ILE HG21 H 1 0.76 . . 1 . . . . 60 . . . 5597 1 270 . 1 1 39 39 ILE HG22 H 1 0.76 . . 1 . . . . 60 . . . 5597 1 271 . 1 1 39 39 ILE HG23 H 1 0.76 . . 1 . . . . 60 . . . 5597 1 272 . 1 1 39 39 ILE HG12 H 1 1.18 . . 1 . . . . 60 . . . 5597 1 273 . 1 1 39 39 ILE HD11 H 1 0.68 . . 1 . . . . 60 . . . 5597 1 274 . 1 1 39 39 ILE HD12 H 1 0.68 . . 1 . . . . 60 . . . 5597 1 275 . 1 1 39 39 ILE HD13 H 1 0.68 . . 1 . . . . 60 . . . 5597 1 276 . 1 1 40 40 LEU H H 1 8.38 . . 1 . . . . 61 . . . 5597 1 277 . 1 1 40 40 LEU N N 15 119.71 . . 1 . . . . 61 . . . 5597 1 278 . 1 1 40 40 LEU HA H 1 3.69 . . 1 . . . . 61 . . . 5597 1 279 . 1 1 40 40 LEU HB2 H 1 1.19 . . 1 . . . . 61 . . . 5597 1 280 . 1 1 40 40 LEU HB3 H 1 1.84 . . 1 . . . . 61 . . . 5597 1 281 . 1 1 40 40 LEU HD11 H 1 0.64 . . 1 . . . . 61 . . . 5597 1 282 . 1 1 40 40 LEU HD12 H 1 0.64 . . 1 . . . . 61 . . . 5597 1 283 . 1 1 40 40 LEU HD13 H 1 0.64 . . 1 . . . . 61 . . . 5597 1 284 . 1 1 40 40 LEU HD21 H 1 0.80 . . 1 . . . . 61 . . . 5597 1 285 . 1 1 40 40 LEU HD22 H 1 0.80 . . 1 . . . . 61 . . . 5597 1 286 . 1 1 40 40 LEU HD23 H 1 0.80 . . 1 . . . . 61 . . . 5597 1 287 . 1 1 40 40 LEU HG H 1 1.40 . . 1 . . . . 61 . . . 5597 1 288 . 1 1 41 41 ASP H H 1 7.41 . . 1 . . . . 62 . . . 5597 1 289 . 1 1 41 41 ASP N N 15 116.59 . . 1 . . . . 62 . . . 5597 1 290 . 1 1 41 41 ASP HA H 1 4.01 . . 1 . . . . 62 . . . 5597 1 291 . 1 1 41 41 ASP HB2 H 1 2.50 . . 1 . . . . 62 . . . 5597 1 292 . 1 1 41 41 ASP HB3 H 1 2.54 . . 1 . . . . 62 . . . 5597 1 293 . 1 1 42 42 ILE H H 1 7.24 . . 1 . . . . 63 . . . 5597 1 294 . 1 1 42 42 ILE N N 15 120.43 . . 1 . . . . 63 . . . 5597 1 295 . 1 1 42 42 ILE HA H 1 2.54 . . 1 . . . . 63 . . . 5597 1 296 . 1 1 42 42 ILE HB H 1 1.26 . . 1 . . . . 63 . . . 5597 1 297 . 1 1 42 42 ILE HG21 H 1 -1.22 . . 1 . . . . 63 . . . 5597 1 298 . 1 1 42 42 ILE HG22 H 1 -1.22 . . 1 . . . . 63 . . . 5597 1 299 . 1 1 42 42 ILE HG23 H 1 -1.22 . . 1 . . . . 63 . . . 5597 1 300 . 1 1 42 42 ILE HG12 H 1 0.25 . . 1 . . . . 63 . . . 5597 1 301 . 1 1 42 42 ILE HG13 H 1 1.31 . . 1 . . . . 63 . . . 5597 1 302 . 1 1 42 42 ILE HD11 H 1 0.15 . . 1 . . . . 63 . . . 5597 1 303 . 1 1 42 42 ILE HD12 H 1 0.15 . . 1 . . . . 63 . . . 5597 1 304 . 1 1 42 42 ILE HD13 H 1 0.15 . . 1 . . . . 63 . . . 5597 1 305 . 1 1 43 43 ILE H H 1 7.55 . . 1 . . . . 64 . . . 5597 1 306 . 1 1 43 43 ILE N N 15 116.23 . . 1 . . . . 64 . . . 5597 1 307 . 1 1 43 43 ILE HA H 1 2.25 . . 1 . . . . 64 . . . 5597 1 308 . 1 1 43 43 ILE HB H 1 1.47 . . 1 . . . . 64 . . . 5597 1 309 . 1 1 43 43 ILE HG21 H 1 0.48 . . 1 . . . . 64 . . . 5597 1 310 . 1 1 43 43 ILE HG22 H 1 0.48 . . 1 . . . . 64 . . . 5597 1 311 . 1 1 43 43 ILE HG23 H 1 0.48 . . 1 . . . . 64 . . . 5597 1 312 . 1 1 43 43 ILE HG12 H 1 0.38 . . 1 . . . . 64 . . . 5597 1 313 . 1 1 43 43 ILE HG13 H 1 1.74 . . 1 . . . . 64 . . . 5597 1 314 . 1 1 43 43 ILE HD11 H 1 0.93 . . 1 . . . . 64 . . . 5597 1 315 . 1 1 43 43 ILE HD12 H 1 0.93 . . 1 . . . . 64 . . . 5597 1 316 . 1 1 43 43 ILE HD13 H 1 0.93 . . 1 . . . . 64 . . . 5597 1 317 . 1 1 44 44 LEU H H 1 8.56 . . 1 . . . . 65 . . . 5597 1 318 . 1 1 44 44 LEU N N 15 115.63 . . 1 . . . . 65 . . . 5597 1 319 . 1 1 44 44 LEU HA H 1 3.70 . . 1 . . . . 65 . . . 5597 1 320 . 1 1 44 44 LEU HB2 H 1 1.02 . . 1 . . . . 65 . . . 5597 1 321 . 1 1 44 44 LEU HB3 H 1 1.49 . . 1 . . . . 65 . . . 5597 1 322 . 1 1 44 44 LEU HD11 H 1 0.49 . . 1 . . . . 65 . . . 5597 1 323 . 1 1 44 44 LEU HD12 H 1 0.49 . . 1 . . . . 65 . . . 5597 1 324 . 1 1 44 44 LEU HD13 H 1 0.49 . . 1 . . . . 65 . . . 5597 1 325 . 1 1 44 44 LEU HD21 H 1 1.58 . . 1 . . . . 65 . . . 5597 1 326 . 1 1 44 44 LEU HD22 H 1 1.58 . . 1 . . . . 65 . . . 5597 1 327 . 1 1 44 44 LEU HD23 H 1 1.58 . . 1 . . . . 65 . . . 5597 1 328 . 1 1 44 44 LEU HG H 1 0.65 . . 1 . . . . 65 . . . 5597 1 329 . 1 1 45 45 ASN H H 1 8.20 . . 1 . . . . 66 . . . 5597 1 330 . 1 1 45 45 ASN N N 15 112.51 . . 1 . . . . 66 . . . 5597 1 331 . 1 1 45 45 ASN HA H 1 4.46 . . 1 . . . . 66 . . . 5597 1 332 . 1 1 45 45 ASN HB2 H 1 2.39 . . 1 . . . . 66 . . . 5597 1 333 . 1 1 45 45 ASN HB3 H 1 2.46 . . 1 . . . . 66 . . . 5597 1 334 . 1 1 45 45 ASN ND2 N 15 115.99 . . 1 . . . . 66 . . . 5597 1 335 . 1 1 45 45 ASN HD21 H 1 6.76 . . 1 . . . . 66 . . . 5597 1 336 . 1 1 45 45 ASN HD22 H 1 7.50 . . 1 . . . . 66 . . . 5597 1 337 . 1 1 46 46 GLY H H 1 7.48 . . 1 . . . . 67 . . . 5597 1 338 . 1 1 46 46 GLY N N 15 111.91 . . 1 . . . . 67 . . . 5597 1 339 . 1 1 46 46 GLY HA2 H 1 2.06 . . 1 . . . . 67 . . . 5597 1 340 . 1 1 46 46 GLY HA3 H 1 3.21 . . 1 . . . . 67 . . . 5597 1 341 . 1 1 47 47 GLN H H 1 6.47 . . 1 . . . . 68 . . . 5597 1 342 . 1 1 47 47 GLN N N 15 114.55 . . 1 . . . . 68 . . . 5597 1 343 . 1 1 47 47 GLN HA H 1 3.73 . . 1 . . . . 68 . . . 5597 1 344 . 1 1 47 47 GLN HB2 H 1 0.88 . . 1 . . . . 68 . . . 5597 1 345 . 1 1 47 47 GLN HB3 H 1 1.61 . . 1 . . . . 68 . . . 5597 1 346 . 1 1 47 47 GLN HG2 H 1 1.82 . . 1 . . . . 68 . . . 5597 1 347 . 1 1 47 47 GLN HG3 H 1 1.90 . . 1 . . . . 68 . . . 5597 1 348 . 1 1 47 47 GLN NE2 N 15 110.80 . . 1 . . . . 68 . . . 5597 1 349 . 1 1 47 47 GLN HE21 H 1 6.88 . . 1 . . . . 68 . . . 5597 1 350 . 1 1 47 47 GLN HE22 H 1 8.55 . . 1 . . . . 68 . . . 5597 1 351 . 1 1 48 48 GLY H H 1 8.68 . . 1 . . . . 69 . . . 5597 1 352 . 1 1 48 48 GLY N N 15 115.15 . . 1 . . . . 69 . . . 5597 1 353 . 1 1 48 48 GLY HA2 H 1 3.44 . . 1 . . . . 69 . . . 5597 1 354 . 1 1 48 48 GLY HA3 H 1 3.74 . . 1 . . . . 69 . . . 5597 1 355 . 1 1 49 49 GLY H H 1 9.62 . . 1 . . . . 70 . . . 5597 1 356 . 1 1 49 49 GLY N N 15 114.79 . . 1 . . . . 70 . . . 5597 1 357 . 1 1 49 49 GLY HA2 H 1 3.85 . . 1 . . . . 70 . . . 5597 1 358 . 1 1 49 49 GLY HA3 H 1 3.98 . . 1 . . . . 70 . . . 5597 1 359 . 1 1 50 50 MET H H 1 8.10 . . 1 . . . . 71 . . . 5597 1 360 . 1 1 50 50 MET N N 15 125.23 . . 1 . . . . 71 . . . 5597 1 361 . 1 1 50 50 MET HA H 1 3.06 . . 1 . . . . 71 . . . 5597 1 362 . 1 1 50 50 MET HB2 H 1 -0.59 . . 1 . . . . 71 . . . 5597 1 363 . 1 1 50 50 MET HB3 H 1 -2.70 . . 1 . . . . 71 . . . 5597 1 364 . 1 1 50 50 MET HG2 H 1 -1.77 . . 1 . . . . 71 . . . 5597 1 365 . 1 1 50 50 MET HG3 H 1 3.55 . . 1 . . . . 71 . . . 5597 1 366 . 1 1 50 50 MET HE1 H 1 -3.18 . . 1 . . . . 71 . . . 5597 1 367 . 1 1 50 50 MET HE2 H 1 -3.18 . . 1 . . . . 71 . . . 5597 1 368 . 1 1 50 50 MET HE3 H 1 -3.18 . . 1 . . . . 71 . . . 5597 1 369 . 1 1 51 51 PRO HA H 1 3.74 . . 1 . . . . 72 . . . 5597 1 370 . 1 1 51 51 PRO HB2 H 1 1.85 . . 1 . . . . 72 . . . 5597 1 371 . 1 1 51 51 PRO HG2 H 1 1.26 . . 1 . . . . 72 . . . 5597 1 372 . 1 1 51 51 PRO HD2 H 1 7.67 . . 1 . . . . 72 . . . 5597 1 373 . 1 1 52 52 GLY H H 1 7.67 . . 1 . . . . 73 . . . 5597 1 374 . 1 1 52 52 GLY N N 15 103.40 . . 1 . . . . 73 . . . 5597 1 375 . 1 1 52 52 GLY HA2 H 1 2.66 . . 1 . . . . 73 . . . 5597 1 376 . 1 1 52 52 GLY HA3 H 1 3.06 . . 1 . . . . 73 . . . 5597 1 377 . 1 1 53 53 GLY H H 1 7.53 . . 1 . . . . 74 . . . 5597 1 378 . 1 1 53 53 GLY N N 15 106.03 . . 1 . . . . 74 . . . 5597 1 379 . 1 1 53 53 GLY HA2 H 1 3.37 . . 1 . . . . 74 . . . 5597 1 380 . 1 1 53 53 GLY HA3 H 1 3.56 . . 1 . . . . 74 . . . 5597 1 381 . 1 1 54 54 ILE H H 1 9.50 . . 1 . . . . 75 . . . 5597 1 382 . 1 1 54 54 ILE N N 15 124.15 . . 1 . . . . 75 . . . 5597 1 383 . 1 1 54 54 ILE HA H 1 3.37 . . 1 . . . . 75 . . . 5597 1 384 . 1 1 54 54 ILE HB H 1 1.63 . . 1 . . . . 75 . . . 5597 1 385 . 1 1 54 54 ILE HG21 H 1 1.30 . . 1 . . . . 75 . . . 5597 1 386 . 1 1 54 54 ILE HG22 H 1 1.30 . . 1 . . . . 75 . . . 5597 1 387 . 1 1 54 54 ILE HG23 H 1 1.30 . . 1 . . . . 75 . . . 5597 1 388 . 1 1 54 54 ILE HG12 H 1 0.79 . . 1 . . . . 75 . . . 5597 1 389 . 1 1 54 54 ILE HG13 H 1 0.88 . . 1 . . . . 75 . . . 5597 1 390 . 1 1 54 54 ILE HD11 H 1 0.40 . . 1 . . . . 75 . . . 5597 1 391 . 1 1 54 54 ILE HD12 H 1 0.40 . . 1 . . . . 75 . . . 5597 1 392 . 1 1 54 54 ILE HD13 H 1 0.40 . . 1 . . . . 75 . . . 5597 1 393 . 1 1 55 55 ALA H H 1 6.62 . . 1 . . . . 76 . . . 5597 1 394 . 1 1 55 55 ALA N N 15 113.95 . . 1 . . . . 76 . . . 5597 1 395 . 1 1 55 55 ALA HA H 1 4.42 . . 1 . . . . 76 . . . 5597 1 396 . 1 1 55 55 ALA HB1 H 1 0.89 . . 1 . . . . 76 . . . 5597 1 397 . 1 1 55 55 ALA HB2 H 1 0.89 . . 1 . . . . 76 . . . 5597 1 398 . 1 1 55 55 ALA HB3 H 1 0.89 . . 1 . . . . 76 . . . 5597 1 399 . 1 1 56 56 LYS H H 1 8.42 . . 1 . . . . 77 . . . 5597 1 400 . 1 1 56 56 LYS N N 15 114.79 . . 1 . . . . 77 . . . 5597 1 401 . 1 1 56 56 LYS HA H 1 4.32 . . 1 . . . . 77 . . . 5597 1 402 . 1 1 56 56 LYS HB2 H 1 1.43 . . 1 . . . . 77 . . . 5597 1 403 . 1 1 56 56 LYS HB3 H 1 1.65 . . 1 . . . . 77 . . . 5597 1 404 . 1 1 56 56 LYS HG2 H 1 1.40 . . 1 . . . . 77 . . . 5597 1 405 . 1 1 56 56 LYS HD2 H 1 1.13 . . 1 . . . . 77 . . . 5597 1 406 . 1 1 56 56 LYS HE2 H 1 2.81 . . 1 . . . . 77 . . . 5597 1 407 . 1 1 57 57 GLY H H 1 8.42 . . 1 . . . . 78 . . . 5597 1 408 . 1 1 57 57 GLY N N 15 107.59 . . 1 . . . . 78 . . . 5597 1 409 . 1 1 57 57 GLY HA2 H 1 3.64 . . 1 . . . . 78 . . . 5597 1 410 . 1 1 57 57 GLY HA3 H 1 3.74 . . 1 . . . . 78 . . . 5597 1 411 . 1 1 58 58 ALA H H 1 8.69 . . 1 . . . . 79 . . . 5597 1 412 . 1 1 58 58 ALA N N 15 127.15 . . 1 . . . . 79 . . . 5597 1 413 . 1 1 58 58 ALA HA H 1 4.04 . . 1 . . . . 79 . . . 5597 1 414 . 1 1 58 58 ALA HB1 H 1 1.35 . . 1 . . . . 79 . . . 5597 1 415 . 1 1 58 58 ALA HB2 H 1 1.35 . . 1 . . . . 79 . . . 5597 1 416 . 1 1 58 58 ALA HB3 H 1 1.35 . . 1 . . . . 79 . . . 5597 1 417 . 1 1 59 59 GLU H H 1 8.20 . . 1 . . . . 80 . . . 5597 1 418 . 1 1 59 59 GLU N N 15 117.91 . . 1 . . . . 80 . . . 5597 1 419 . 1 1 59 59 GLU HA H 1 3.89 . . 1 . . . . 80 . . . 5597 1 420 . 1 1 59 59 GLU HB2 H 1 2.04 . . 1 . . . . 80 . . . 5597 1 421 . 1 1 59 59 GLU HB3 H 1 2.28 . . 1 . . . . 80 . . . 5597 1 422 . 1 1 59 59 GLU HG2 H 1 2.40 . . 1 . . . . 80 . . . 5597 1 423 . 1 1 59 59 GLU HG3 H 1 2.46 . . 1 . . . . 80 . . . 5597 1 424 . 1 1 60 60 ALA H H 1 6.82 . . 1 . . . . 81 . . . 5597 1 425 . 1 1 60 60 ALA N N 15 120.19 . . 1 . . . . 81 . . . 5597 1 426 . 1 1 60 60 ALA HA H 1 3.52 . . 1 . . . . 81 . . . 5597 1 427 . 1 1 60 60 ALA HB1 H 1 0.95 . . 1 . . . . 81 . . . 5597 1 428 . 1 1 60 60 ALA HB2 H 1 0.95 . . 1 . . . . 81 . . . 5597 1 429 . 1 1 60 60 ALA HB3 H 1 0.95 . . 1 . . . . 81 . . . 5597 1 430 . 1 1 61 61 GLU H H 1 7.94 . . 1 . . . . 82 . . . 5597 1 431 . 1 1 61 61 GLU N N 15 114.91 . . 1 . . . . 82 . . . 5597 1 432 . 1 1 61 61 GLU HA H 1 3.73 . . 1 . . . . 82 . . . 5597 1 433 . 1 1 61 61 GLU HB2 H 1 1.91 . . 1 . . . . 82 . . . 5597 1 434 . 1 1 61 61 GLU HB3 H 1 1.95 . . 1 . . . . 82 . . . 5597 1 435 . 1 1 61 61 GLU HG2 H 1 2.11 . . 1 . . . . 82 . . . 5597 1 436 . 1 1 61 61 GLU HG3 H 1 2.28 . . 1 . . . . 82 . . . 5597 1 437 . 1 1 62 62 ALA H H 1 7.91 . . 1 . . . . 83 . . . 5597 1 438 . 1 1 62 62 ALA N N 15 120.67 . . 1 . . . . 83 . . . 5597 1 439 . 1 1 62 62 ALA HA H 1 4.19 . . 1 . . . . 83 . . . 5597 1 440 . 1 1 62 62 ALA HB1 H 1 1.44 . . 1 . . . . 83 . . . 5597 1 441 . 1 1 62 62 ALA HB2 H 1 1.44 . . 1 . . . . 83 . . . 5597 1 442 . 1 1 62 62 ALA HB3 H 1 1.44 . . 1 . . . . 83 . . . 5597 1 443 . 1 1 63 63 VAL H H 1 8.13 . . 1 . . . . 84 . . . 5597 1 444 . 1 1 63 63 VAL N N 15 119.23 . . 1 . . . . 84 . . . 5597 1 445 . 1 1 63 63 VAL HA H 1 3.61 . . 1 . . . . 84 . . . 5597 1 446 . 1 1 63 63 VAL HB H 1 2.13 . . 1 . . . . 84 . . . 5597 1 447 . 1 1 63 63 VAL HG11 H 1 1.10 . . 1 . . . . 84 . . . 5597 1 448 . 1 1 63 63 VAL HG12 H 1 1.10 . . 1 . . . . 84 . . . 5597 1 449 . 1 1 63 63 VAL HG13 H 1 1.10 . . 1 . . . . 84 . . . 5597 1 450 . 1 1 63 63 VAL HG21 H 1 1.21 . . 1 . . . . 84 . . . 5597 1 451 . 1 1 63 63 VAL HG22 H 1 1.21 . . 1 . . . . 84 . . . 5597 1 452 . 1 1 63 63 VAL HG23 H 1 1.21 . . 1 . . . . 84 . . . 5597 1 453 . 1 1 64 64 ALA H H 1 8.60 . . 1 . . . . 85 . . . 5597 1 454 . 1 1 64 64 ALA N N 15 121.75 . . 1 . . . . 85 . . . 5597 1 455 . 1 1 64 64 ALA HA H 1 4.08 . . 1 . . . . 85 . . . 5597 1 456 . 1 1 64 64 ALA HB1 H 1 1.49 . . 1 . . . . 85 . . . 5597 1 457 . 1 1 64 64 ALA HB2 H 1 1.49 . . 1 . . . . 85 . . . 5597 1 458 . 1 1 64 64 ALA HB3 H 1 1.49 . . 1 . . . . 85 . . . 5597 1 459 . 1 1 65 65 ALA H H 1 7.69 . . 1 . . . . 86 . . . 5597 1 460 . 1 1 65 65 ALA N N 15 117.31 . . 1 . . . . 86 . . . 5597 1 461 . 1 1 65 65 ALA HA H 1 3.86 . . 1 . . . . 86 . . . 5597 1 462 . 1 1 65 65 ALA HB1 H 1 1.44 . . 1 . . . . 86 . . . 5597 1 463 . 1 1 65 65 ALA HB2 H 1 1.44 . . 1 . . . . 86 . . . 5597 1 464 . 1 1 65 65 ALA HB3 H 1 1.44 . . 1 . . . . 86 . . . 5597 1 465 . 1 1 66 66 TRP H H 1 7.81 . . 1 . . . . 87 . . . 5597 1 466 . 1 1 66 66 TRP N N 15 119.23 . . 1 . . . . 87 . . . 5597 1 467 . 1 1 66 66 TRP HA H 1 4.18 . . 1 . . . . 87 . . . 5597 1 468 . 1 1 66 66 TRP HB2 H 1 3.15 . . 1 . . . . 87 . . . 5597 1 469 . 1 1 66 66 TRP HB3 H 1 3.38 . . 1 . . . . 87 . . . 5597 1 470 . 1 1 66 66 TRP HD1 H 1 7.33 . . 1 . . . . 87 . . . 5597 1 471 . 1 1 66 66 TRP NE1 N 15 130.14 . . 1 . . . . 87 . . . 5597 1 472 . 1 1 66 66 TRP HE1 H 1 10.21 . . 1 . . . . 87 . . . 5597 1 473 . 1 1 66 66 TRP HZ2 H 1 6.73 . . 1 . . . . 87 . . . 5597 1 474 . 1 1 66 66 TRP HZ3 H 1 7.33 . . 1 . . . . 87 . . . 5597 1 475 . 1 1 66 66 TRP HH2 H 1 7.02 . . 1 . . . . 87 . . . 5597 1 476 . 1 1 67 67 LEU H H 1 9.07 . . 1 . . . . 88 . . . 5597 1 477 . 1 1 67 67 LEU N N 15 118.63 . . 1 . . . . 88 . . . 5597 1 478 . 1 1 67 67 LEU HA H 1 3.76 . . 1 . . . . 88 . . . 5597 1 479 . 1 1 67 67 LEU HB2 H 1 1.70 . . 1 . . . . 88 . . . 5597 1 480 . 1 1 67 67 LEU HB3 H 1 2.01 . . 1 . . . . 88 . . . 5597 1 481 . 1 1 67 67 LEU HD11 H 1 1.10 . . 1 . . . . 88 . . . 5597 1 482 . 1 1 67 67 LEU HD12 H 1 1.10 . . 1 . . . . 88 . . . 5597 1 483 . 1 1 67 67 LEU HD13 H 1 1.10 . . 1 . . . . 88 . . . 5597 1 484 . 1 1 67 67 LEU HD21 H 1 1.22 . . 1 . . . . 88 . . . 5597 1 485 . 1 1 67 67 LEU HD22 H 1 1.22 . . 1 . . . . 88 . . . 5597 1 486 . 1 1 67 67 LEU HD23 H 1 1.22 . . 1 . . . . 88 . . . 5597 1 487 . 1 1 67 67 LEU HG H 1 2.13 . . 1 . . . . 88 . . . 5597 1 488 . 1 1 68 68 ALA H H 1 8.10 . . 1 . . . . 89 . . . 5597 1 489 . 1 1 68 68 ALA N N 15 118.03 . . 1 . . . . 89 . . . 5597 1 490 . 1 1 68 68 ALA HA H 1 3.78 . . 1 . . . . 89 . . . 5597 1 491 . 1 1 68 68 ALA HB1 H 1 1.49 . . 1 . . . . 89 . . . 5597 1 492 . 1 1 68 68 ALA HB2 H 1 1.49 . . 1 . . . . 89 . . . 5597 1 493 . 1 1 68 68 ALA HB3 H 1 1.49 . . 1 . . . . 89 . . . 5597 1 494 . 1 1 69 69 GLU H H 1 6.71 . . 1 . . . . 90 . . . 5597 1 495 . 1 1 69 69 GLU N N 15 111.67 . . 1 . . . . 90 . . . 5597 1 496 . 1 1 69 69 GLU HA H 1 4.09 . . 1 . . . . 90 . . . 5597 1 497 . 1 1 69 69 GLU HB2 H 1 1.74 . . 1 . . . . 90 . . . 5597 1 498 . 1 1 69 69 GLU HB3 H 1 2.09 . . 1 . . . . 90 . . . 5597 1 499 . 1 1 69 69 GLU HG2 H 1 2.16 . . 1 . . . . 90 . . . 5597 1 500 . 1 1 69 69 GLU HG3 H 1 2.37 . . 1 . . . . 90 . . . 5597 1 501 . 1 1 70 70 LYS H H 1 7.46 . . 1 . . . . 91 . . . 5597 1 502 . 1 1 70 70 LYS N N 15 122.83 . . 1 . . . . 91 . . . 5597 1 503 . 1 1 70 70 LYS HA H 1 3.98 . . 1 . . . . 91 . . . 5597 1 504 . 1 1 70 70 LYS HB2 H 1 1.70 . . 1 . . . . 91 . . . 5597 1 505 . 1 1 70 70 LYS HB3 H 1 1.89 . . 1 . . . . 91 . . . 5597 1 506 . 1 1 70 70 LYS HG2 H 1 0.83 . . 1 . . . . 91 . . . 5597 1 507 . 1 1 70 70 LYS HG3 H 1 1.40 . . 1 . . . . 91 . . . 5597 1 508 . 1 1 70 70 LYS HD2 H 1 1.58 . . 1 . . . . 91 . . . 5597 1 509 . 1 1 70 70 LYS HE2 H 1 2.12 . . 1 . . . . 91 . . . 5597 1 510 . 1 1 71 71 LYS H H 1 7.19 . . 1 . . . . 92 . . . 5597 1 511 . 1 1 71 71 LYS N N 15 126.19 . . 1 . . . . 92 . . . 5597 1 512 . 1 1 71 71 LYS HA H 1 3.98 . . 1 . . . . 92 . . . 5597 1 513 . 1 1 71 71 LYS HB2 H 1 1.39 . . 1 . . . . 92 . . . 5597 1 514 . 1 1 71 71 LYS HB3 H 1 1.59 . . 1 . . . . 92 . . . 5597 1 515 . 1 1 71 71 LYS HG2 H 1 0.97 . . 1 . . . . 92 . . . 5597 1 516 . 1 1 71 71 LYS HD2 H 1 0.90 . . 1 . . . . 92 . . . 5597 1 517 . 1 1 71 71 LYS HE2 H 1 2.82 . . 1 . . . . 92 . . . 5597 1 stop_ save_ save_csheme _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode csheme _Assigned_chem_shift_list.Entry_ID 5597 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition1 _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 . . 2 $sample2 . 5597 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 HEM QM1 H 1 3.30 . . . . . . . . . . . 5597 2 2 . 2 2 1 1 HEM QM8 H 1 2.94 . . . . . . . . . . . 5597 2 3 . 2 2 1 1 HEM HDM H 1 8.99 . . . . . . . . . . . 5597 2 4 . 2 2 1 1 HEM HT2A H 1 5.83 . . . . . . . . . . . 5597 2 5 . 2 2 1 1 HEM QT2 H 1 1.82 . . . . . . . . . . . 5597 2 6 . 2 2 1 1 HEM HAM H 1 9.79 . . . . . . . . . . . 5597 2 7 . 2 2 1 1 HEM QM3 H 1 3.77 . . . . . . . . . . . 5597 2 8 . 2 2 1 1 HEM QT4 H 1 2.19 . . . . . . . . . . . 5597 2 9 . 2 2 1 1 HEM HT4A H 1 6.25 . . . . . . . . . . . 5597 2 10 . 2 2 1 1 HEM HBM H 1 9.37 . . . . . . . . . . . 5597 2 11 . 2 2 1 1 HEM QM5 H 1 3.30 . . . . . . . . . . . 5597 2 12 . 2 2 1 1 HEM HGM H 1 9.58 . . . . . . . . . . . 5597 2 13 . 2 2 1 1 HEM HAP61 H 1 4.31 . . . . . . . . . . . 5597 2 14 . 2 2 1 1 HEM HAP62 H 1 3.85 . . . . . . . . . . . 5597 2 15 . 2 2 1 1 HEM HBP63 H 1 3.07 . . . . . . . . . . . 5597 2 16 . 2 2 1 1 HEM HBP64 H 1 2.82 . . . . . . . . . . . 5597 2 17 . 2 2 1 1 HEM HAP71 H 1 4.39 . . . . . . . . . . . 5597 2 18 . 2 2 1 1 HEM HAP72 H 1 4.49 . . . . . . . . . . . 5597 2 19 . 2 2 1 1 HEM HBP73 H 1 3.17 . . . . . . . . . . . 5597 2 20 . 2 2 1 1 HEM HBP74 H 1 2.94 . . . . . . . . . . . 5597 2 stop_ save_