data_4744 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4744 _Entry.Title ; 1H Chemical Shift Assignments for fully oxidized cytochrome c7 from Desulfuromonas acetoxidans ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-05-22 _Entry.Accession_date 2000-05-23 _Entry.Last_release_date 2000-07-13 _Entry.Original_release_date 2000-07-13 _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 M. Assfalg . . . 4744 2 L. Banci . . . 4744 3 I. Bertini . . . 4744 4 M. Bruschi . . . 4744 5 P. Turano . . . 4744 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 4744 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 416 4744 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-07-13 2000-05-22 original author . 4744 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4744 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98430963 _Citation.DOI . _Citation.PubMed_ID 9760163 _Citation.Full_citation . _Citation.Title ; 800 MHz 1H NMR solution structure refinement of oxidized cytochrome c7 from Desulfuromonas acetoxidans ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 256 _Citation.Journal_issue . _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 261 _Citation.Page_last 270 _Citation.Year 1998 _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 M. Assfalg . . . 4744 1 2 L. Banci . . . 4744 1 3 I. Bertini . . . 4744 1 4 M. Bruschi . . . 4744 1 5 P. Turano . . . 4744 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4744 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9760163 _Citation.Full_citation . _Citation.Title '800 MHz 1H NMR solution structure refinement of oxidized cytochrome c7 from Desulfuromonas acetoxidans.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full 'European journal of biochemistry / FEBS' _Citation.Journal_volume 256 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0014-2956 _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 261 _Citation.Page_last 270 _Citation.Year 1998 _Citation.Details ; The solution structure of Desulfuromonas acetoxidans cytochrome c7 has been refined by using 1H-NMR spectra recorded at 800 MHz and by using pseudocontact shifts in the final energy minimization procedure. The protein, composed of 68 amino acids, contains three paramagnetic heme moieties, each with one unpaired electron. The largely distributed paramagnetism broadens the lines in several protein parts. The structure is now relatively well resolved all over the backbone by the use of 1315 meaningful NOEs and 90 pseudocontact shifts. The statistical analysis of the structure indicates its satisfactory quality. The protein-fold is quite similar to that of the analogous four-heme cytochromes c3 for those parts which can be considered homologous. The solvent accessibility and the electrostatic potential surfaces surrounding the three hemes have been analyzed in terms of their reduction potentials. The resulting magnetic susceptibility anisotropy data obtained from pseudocontact shifts are analyzed in terms of structural data. ; 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 M. Assfalg M. . . 4744 2 2 L. Banci L. . . 4744 2 3 I. Bertini I. . . 4744 2 4 M. Bruschi M. . . 4744 2 5 P. Turano P. . . 4744 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cyt_c7 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cyt_c7 _Assembly.Entry_ID 4744 _Assembly.ID 1 _Assembly.Name 'cytochrome c7' _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 yes _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4744 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 c7' 1 $cyt_c7 . . . native . . . . . 4744 1 2 'heme c, 1' 2 $HEC . . . native . . . . . 4744 1 3 'heme c, 2' 2 $HEC . . . native . . . . . 4744 1 4 'heme c, 3' 2 $HEC . . . native . . . . . 4744 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cytochrome c7' system 4744 1 'cyt c7, cyt c551.1' abbreviation 4744 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer' 4744 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyt_c7 _Entity.Sf_category entity _Entity.Sf_framecode cyt_c7 _Entity.Entry_ID 4744 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c7' _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 ; ADVVTYENKKGNVTFDHKAH AEKLGCDACHEGTPAKIAID KKSAHKDACKTCHKSNNGPT KCGGCHIK ; _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 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4743 . "CYTOCHROME C7" . . . . . 100.00 68 100.00 100.00 4.52e-39 . . . . 4744 1 2 no PDB 1EHJ . "A Proton-Nmr Investigation Of The Fully Reduced Cytochrome C7 From Desulfuromonas Acetoxidans" . . . . . 98.53 68 100.00 100.00 1.56e-38 . . . . 4744 1 3 no PDB 1F22 . "A Proton-Nmr Investigation Of The Fully Reduced Cytochrome C7 From Desulfuromonas Acetoxidans. Comparison Between The Reduced A" . . . . . 100.00 68 100.00 100.00 4.52e-39 . . . . 4744 1 4 no PDB 1HH5 . "Cytochrome C7 From Desulfuromonas Acetoxidans" . . . . . 100.00 68 100.00 100.00 4.52e-39 . . . . 4744 1 5 no PDB 1KWJ . "Solution Structure Determination Of The Fully Oxidized Double Mutant K9-10a Cytochrome C7 From Desulfuromonas Acetoxidans, Mini" . . . . . 98.53 68 97.01 97.01 3.42e-37 . . . . 4744 1 6 no PDB 1L3O . "Solution Structure Determination Of The Fully Oxidized Double Mutant K9-10a Cytochrome C7 From Desulfuromonas Acetoxidans, Ense" . . . . . 100.00 68 97.06 97.06 9.38e-38 . . . . 4744 1 7 no PDB 1LM2 . "Nmr Structural Characterization Of The Reduction Of Chromium(Vi) To Chromium(Iii) By Cytochrome C7" . . . . . 98.53 68 100.00 100.00 1.56e-38 . . . . 4744 1 8 no PDB 1NEW . "Cytochrome C551.5, Nmr" . . . . . 98.53 68 100.00 100.00 1.56e-38 . . . . 4744 1 9 no GB AAC46253 . "cytochrome c7 [Desulfuromonas acetoxidans]" . . . . . 100.00 68 100.00 100.00 4.52e-39 . . . . 4744 1 10 no PRF 711089A . "cytochrome c551.5" . . . . . 100.00 68 100.00 100.00 4.52e-39 . . . . 4744 1 11 no SP P00137 . "RecName: Full=Cytochrome c3; AltName: Full=Cytochrome c551.5; AltName: Full=Cytochrome c7" . . . . . 100.00 68 100.00 100.00 4.52e-39 . . . . 4744 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cytochrome c7' common 4744 1 'cyt c7' abbreviation 4744 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 4744 1 2 . ASP . 4744 1 3 . VAL . 4744 1 4 . VAL . 4744 1 5 . THR . 4744 1 6 . TYR . 4744 1 7 . GLU . 4744 1 8 . ASN . 4744 1 9 . LYS . 4744 1 10 . LYS . 4744 1 11 . GLY . 4744 1 12 . ASN . 4744 1 13 . VAL . 4744 1 14 . THR . 4744 1 15 . PHE . 4744 1 16 . ASP . 4744 1 17 . HIS . 4744 1 18 . LYS . 4744 1 19 . ALA . 4744 1 20 . HIS . 4744 1 21 . ALA . 4744 1 22 . GLU . 4744 1 23 . LYS . 4744 1 24 . LEU . 4744 1 25 . GLY . 4744 1 26 . CYS . 4744 1 27 . ASP . 4744 1 28 . ALA . 4744 1 29 . CYS . 4744 1 30 . HIS . 4744 1 31 . GLU . 4744 1 32 . GLY . 4744 1 33 . THR . 4744 1 34 . PRO . 4744 1 35 . ALA . 4744 1 36 . LYS . 4744 1 37 . ILE . 4744 1 38 . ALA . 4744 1 39 . ILE . 4744 1 40 . ASP . 4744 1 41 . LYS . 4744 1 42 . LYS . 4744 1 43 . SER . 4744 1 44 . ALA . 4744 1 45 . HIS . 4744 1 46 . LYS . 4744 1 47 . ASP . 4744 1 48 . ALA . 4744 1 49 . CYS . 4744 1 50 . LYS . 4744 1 51 . THR . 4744 1 52 . CYS . 4744 1 53 . HIS . 4744 1 54 . LYS . 4744 1 55 . SER . 4744 1 56 . ASN . 4744 1 57 . ASN . 4744 1 58 . GLY . 4744 1 59 . PRO . 4744 1 60 . THR . 4744 1 61 . LYS . 4744 1 62 . CYS . 4744 1 63 . GLY . 4744 1 64 . GLY . 4744 1 65 . CYS . 4744 1 66 . HIS . 4744 1 67 . ILE . 4744 1 68 . LYS . 4744 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 4744 1 . ASP 2 2 4744 1 . VAL 3 3 4744 1 . VAL 4 4 4744 1 . THR 5 5 4744 1 . TYR 6 6 4744 1 . GLU 7 7 4744 1 . ASN 8 8 4744 1 . LYS 9 9 4744 1 . LYS 10 10 4744 1 . GLY 11 11 4744 1 . ASN 12 12 4744 1 . VAL 13 13 4744 1 . THR 14 14 4744 1 . PHE 15 15 4744 1 . ASP 16 16 4744 1 . HIS 17 17 4744 1 . LYS 18 18 4744 1 . ALA 19 19 4744 1 . HIS 20 20 4744 1 . ALA 21 21 4744 1 . GLU 22 22 4744 1 . LYS 23 23 4744 1 . LEU 24 24 4744 1 . GLY 25 25 4744 1 . CYS 26 26 4744 1 . ASP 27 27 4744 1 . ALA 28 28 4744 1 . CYS 29 29 4744 1 . HIS 30 30 4744 1 . GLU 31 31 4744 1 . GLY 32 32 4744 1 . THR 33 33 4744 1 . PRO 34 34 4744 1 . ALA 35 35 4744 1 . LYS 36 36 4744 1 . ILE 37 37 4744 1 . ALA 38 38 4744 1 . ILE 39 39 4744 1 . ASP 40 40 4744 1 . LYS 41 41 4744 1 . LYS 42 42 4744 1 . SER 43 43 4744 1 . ALA 44 44 4744 1 . HIS 45 45 4744 1 . LYS 46 46 4744 1 . ASP 47 47 4744 1 . ALA 48 48 4744 1 . CYS 49 49 4744 1 . LYS 50 50 4744 1 . THR 51 51 4744 1 . CYS 52 52 4744 1 . HIS 53 53 4744 1 . LYS 54 54 4744 1 . SER 55 55 4744 1 . ASN 56 56 4744 1 . ASN 57 57 4744 1 . GLY 58 58 4744 1 . PRO 59 59 4744 1 . THR 60 60 4744 1 . LYS 61 61 4744 1 . CYS 62 62 4744 1 . GLY 63 63 4744 1 . GLY 64 64 4744 1 . CYS 65 65 4744 1 . HIS 66 66 4744 1 . ILE 67 67 4744 1 . LYS 68 68 4744 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 4744 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEC _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEC . 4744 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 4744 _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 $cyt_c7 . 891 organism . 'Desulfuromonas acetoxidans' bacteria . . Eubacteria . Desulfuromonas acetoxidans . . . . . . . . . . . . . . . . . . . . . 4744 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 4744 _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 $cyt_c7 . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4744 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 4744 _Chem_comp.ID HEC _Chem_comp.Provenance . _Chem_comp.Name 'HEME C' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 19 11:12:47 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 4744 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 4744 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 4744 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4744 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 4744 HEC InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChI InChI 1.03 4744 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 4744 HEC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID {3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron 'SYSTEMATIC NAME' ACDLabs 10.04 4744 HEC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE . FE . . FE . . N 0 . . . . no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 4744 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 4744 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 4744 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 4744 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 4744 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 4744 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 4744 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 4744 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 4744 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 4744 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 4744 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 4744 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 4744 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 4744 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 4744 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 4744 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 4744 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 4744 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 4744 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 4744 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 4744 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 4744 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 4744 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 4744 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 4744 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 4744 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 4744 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 4744 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 4744 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 4744 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 4744 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 4744 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 4744 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 4744 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 4744 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 4744 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 4744 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 4744 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 4744 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 4744 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 4744 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 4744 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 4744 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 4744 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 4744 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 4744 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 4744 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 4744 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 4744 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 4744 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 4744 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 4744 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 4744 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 4744 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 4744 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 4744 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 4744 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 4744 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 4744 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 4744 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 4744 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 4744 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 4744 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 4744 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 4744 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 4744 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 4744 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 4744 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 4744 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 4744 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 4744 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 4744 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 4744 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 4744 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 4744 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 4744 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 4744 HEC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE NA no N 1 . 4744 HEC 2 . SING FE NB no N 2 . 4744 HEC 3 . SING FE NC no N 3 . 4744 HEC 4 . SING FE ND no N 4 . 4744 HEC 5 . DOUB CHA C1A no N 5 . 4744 HEC 6 . SING CHA C4D no N 6 . 4744 HEC 7 . SING CHA HHA no N 7 . 4744 HEC 8 . DOUB CHB C4A no N 8 . 4744 HEC 9 . SING CHB C1B no N 9 . 4744 HEC 10 . SING CHB HHB no N 10 . 4744 HEC 11 . DOUB CHC C4B no N 11 . 4744 HEC 12 . SING CHC C1C no N 12 . 4744 HEC 13 . SING CHC HHC no N 13 . 4744 HEC 14 . DOUB CHD C4C no N 14 . 4744 HEC 15 . SING CHD C1D no N 15 . 4744 HEC 16 . SING CHD HHD no N 16 . 4744 HEC 17 . SING NA C1A yes N 17 . 4744 HEC 18 . SING NA C4A yes N 18 . 4744 HEC 19 . SING C1A C2A yes N 19 . 4744 HEC 20 . DOUB C2A C3A yes N 20 . 4744 HEC 21 . SING C2A CAA no N 21 . 4744 HEC 22 . SING C3A C4A yes N 22 . 4744 HEC 23 . SING C3A CMA no N 23 . 4744 HEC 24 . SING CMA HMA1 no N 24 . 4744 HEC 25 . SING CMA HMA2 no N 25 . 4744 HEC 26 . SING CMA HMA3 no N 26 . 4744 HEC 27 . SING CAA CBA no N 27 . 4744 HEC 28 . SING CAA HAA1 no N 28 . 4744 HEC 29 . SING CAA HAA2 no N 29 . 4744 HEC 30 . SING CBA CGA no N 30 . 4744 HEC 31 . SING CBA HBA1 no N 31 . 4744 HEC 32 . SING CBA HBA2 no N 32 . 4744 HEC 33 . DOUB CGA O1A no N 33 . 4744 HEC 34 . SING CGA O2A no N 34 . 4744 HEC 35 . SING O2A H2A no N 35 . 4744 HEC 36 . SING NB C1B yes N 36 . 4744 HEC 37 . SING NB C4B yes N 37 . 4744 HEC 38 . DOUB C1B C2B yes N 38 . 4744 HEC 39 . SING C2B C3B yes N 39 . 4744 HEC 40 . SING C2B CMB no N 40 . 4744 HEC 41 . SING C3B C4B yes N 41 . 4744 HEC 42 . DOUB C3B CAB no E 42 . 4744 HEC 43 . SING CMB HMB1 no N 43 . 4744 HEC 44 . SING CMB HMB2 no N 44 . 4744 HEC 45 . SING CMB HMB3 no N 45 . 4744 HEC 46 . SING CAB CBB no N 46 . 4744 HEC 47 . SING CAB HAB no N 47 . 4744 HEC 48 . SING CBB HBB1 no N 48 . 4744 HEC 49 . SING CBB HBB2 no N 49 . 4744 HEC 50 . SING CBB HBB3 no N 50 . 4744 HEC 51 . SING NC C1C yes N 51 . 4744 HEC 52 . SING NC C4C yes N 52 . 4744 HEC 53 . DOUB C1C C2C yes N 53 . 4744 HEC 54 . SING C2C C3C yes N 54 . 4744 HEC 55 . SING C2C CMC no N 55 . 4744 HEC 56 . SING C3C C4C yes N 56 . 4744 HEC 57 . DOUB C3C CAC no E 57 . 4744 HEC 58 . SING CMC HMC1 no N 58 . 4744 HEC 59 . SING CMC HMC2 no N 59 . 4744 HEC 60 . SING CMC HMC3 no N 60 . 4744 HEC 61 . SING CAC CBC no N 61 . 4744 HEC 62 . SING CAC HAC no N 62 . 4744 HEC 63 . SING CBC HBC1 no N 63 . 4744 HEC 64 . SING CBC HBC2 no N 64 . 4744 HEC 65 . SING CBC HBC3 no N 65 . 4744 HEC 66 . SING ND C1D yes N 66 . 4744 HEC 67 . SING ND C4D yes N 67 . 4744 HEC 68 . DOUB C1D C2D yes N 68 . 4744 HEC 69 . SING C2D C3D yes N 69 . 4744 HEC 70 . SING C2D CMD no N 70 . 4744 HEC 71 . DOUB C3D C4D yes N 71 . 4744 HEC 72 . SING C3D CAD no N 72 . 4744 HEC 73 . SING CMD HMD1 no N 73 . 4744 HEC 74 . SING CMD HMD2 no N 74 . 4744 HEC 75 . SING CMD HMD3 no N 75 . 4744 HEC 76 . SING CAD CBD no N 76 . 4744 HEC 77 . SING CAD HAD1 no N 77 . 4744 HEC 78 . SING CAD HAD2 no N 78 . 4744 HEC 79 . SING CBD CGD no N 79 . 4744 HEC 80 . SING CBD HBD1 no N 80 . 4744 HEC 81 . SING CBD HBD2 no N 81 . 4744 HEC 82 . DOUB CGD O1D no N 82 . 4744 HEC 83 . SING CGD O2D no N 83 . 4744 HEC 84 . SING O2D H2D no N 84 . 4744 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4744 _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 c7' . . . 1 $cyt_c7 . . . 2 3 mM . . . . 4744 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4744 _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 6.5 0.2 n/a 4744 1 temperature 298 1 K 4744 1 pressure 1 . atm 4744 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 4744 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 4744 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4744 _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_spectrometer1 Bruker AMX . 500 . . . 4744 1 2 NMR_spectrometer2 Bruker AMX . 800 . . . 4744 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 4744 _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 . . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4744 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 4744 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 '1H NOESY, 1H TOCSY, 1H COSY' 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 4744 _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 . . . . . . . . . 4744 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4744 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4744 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 5.411 . . . . . . . . . . . 4744 1 2 . 1 1 1 1 ALA HB1 H 1 2.678 . . . . . . . . . . . 4744 1 3 . 1 1 1 1 ALA HB2 H 1 2.678 . . . . . . . . . . . 4744 1 4 . 1 1 1 1 ALA HB3 H 1 2.678 . . . . . . . . . . . 4744 1 5 . 1 1 2 2 ASP H H 1 10.382 . . . . . . . . . . . 4744 1 6 . 1 1 2 2 ASP HA H 1 7.844 . . . . . . . . . . . 4744 1 7 . 1 1 2 2 ASP HB2 H 1 4.537 . . . . . . . . . . . 4744 1 8 . 1 1 2 2 ASP HB3 H 1 4.086 . . . . . . . . . . . 4744 1 9 . 1 1 3 3 VAL H H 1 9.34 . . . . . . . . . . . 4744 1 10 . 1 1 3 3 VAL HA H 1 6.548 . . . . . . . . . . . 4744 1 11 . 1 1 3 3 VAL HB H 1 2.852 . . . . . . . . . . . 4744 1 12 . 1 1 3 3 VAL HG21 H 1 1.941 . . . . . . . . . . . 4744 1 13 . 1 1 3 3 VAL HG22 H 1 1.941 . . . . . . . . . . . 4744 1 14 . 1 1 3 3 VAL HG23 H 1 1.941 . . . . . . . . . . . 4744 1 15 . 1 1 3 3 VAL HG11 H 1 1.587 . . . . . . . . . . . 4744 1 16 . 1 1 3 3 VAL HG12 H 1 1.587 . . . . . . . . . . . 4744 1 17 . 1 1 3 3 VAL HG13 H 1 1.587 . . . . . . . . . . . 4744 1 18 . 1 1 4 4 VAL H H 1 10.333 . . . . . . . . . . . 4744 1 19 . 1 1 4 4 VAL HA H 1 4.824 . . . . . . . . . . . 4744 1 20 . 1 1 4 4 VAL HB H 1 2.643 . . . . . . . . . . . 4744 1 21 . 1 1 4 4 VAL HG21 H 1 2.039 . . . . . . . . . . . 4744 1 22 . 1 1 4 4 VAL HG22 H 1 2.039 . . . . . . . . . . . 4744 1 23 . 1 1 4 4 VAL HG23 H 1 2.039 . . . . . . . . . . . 4744 1 24 . 1 1 4 4 VAL HG11 H 1 0.519 . . . . . . . . . . . 4744 1 25 . 1 1 4 4 VAL HG12 H 1 0.519 . . . . . . . . . . . 4744 1 26 . 1 1 4 4 VAL HG13 H 1 0.519 . . . . . . . . . . . 4744 1 27 . 1 1 5 5 THR H H 1 8.964 . . . . . . . . . . . 4744 1 28 . 1 1 5 5 THR HA H 1 5.389 . . . . . . . . . . . 4744 1 29 . 1 1 5 5 THR HB H 1 4.299 . . . . . . . . . . . 4744 1 30 . 1 1 5 5 THR HG21 H 1 1.59 . . . . . . . . . . . 4744 1 31 . 1 1 5 5 THR HG22 H 1 1.59 . . . . . . . . . . . 4744 1 32 . 1 1 5 5 THR HG23 H 1 1.59 . . . . . . . . . . . 4744 1 33 . 1 1 6 6 TYR HD1 H 1 5.741 . . . . . . . . . . . 4744 1 34 . 1 1 6 6 TYR HE1 H 1 6.545 . . . . . . . . . . . 4744 1 35 . 1 1 6 6 TYR H H 1 9.977 . . . . . . . . . . . 4744 1 36 . 1 1 6 6 TYR HA H 1 4.732 . . . . . . . . . . . 4744 1 37 . 1 1 6 6 TYR HB3 H 1 3.22 . . . . . . . . . . . 4744 1 38 . 1 1 6 6 TYR HB2 H 1 3.245 . . . . . . . . . . . 4744 1 39 . 1 1 7 7 GLU H H 1 9.156 . . . . . . . . . . . 4744 1 40 . 1 1 7 7 GLU HA H 1 5.19 . . . . . . . . . . . 4744 1 41 . 1 1 7 7 GLU HB2 H 1 2.228 . . . . . . . . . . . 4744 1 42 . 1 1 7 7 GLU HB3 H 1 2.285 . . . . . . . . . . . 4744 1 43 . 1 1 7 7 GLU HG2 H 1 2.621 . . . . . . . . . . . 4744 1 44 . 1 1 7 7 GLU HG3 H 1 2.46 . . . . . . . . . . . 4744 1 45 . 1 1 8 8 ASN HD22 H 1 11.432 . . . . . . . . . . . 4744 1 46 . 1 1 8 8 ASN HD21 H 1 8.491 . . . . . . . . . . . 4744 1 47 . 1 1 8 8 ASN H H 1 9.103 . . . . . . . . . . . 4744 1 48 . 1 1 8 8 ASN HA H 1 5.026 . . . . . . . . . . . 4744 1 49 . 1 1 8 8 ASN HB2 H 1 3.098 . . . . . . . . . . . 4744 1 50 . 1 1 8 8 ASN HB3 H 1 2.384 . . . . . . . . . . . 4744 1 51 . 1 1 9 9 LYS H H 1 9.211 . . . . . . . . . . . 4744 1 52 . 1 1 9 9 LYS HA H 1 4.327 . . . . . . . . . . . 4744 1 53 . 1 1 9 9 LYS HB2 H 1 1.19 . . . . . . . . . . . 4744 1 54 . 1 1 9 9 LYS HB3 H 1 1.283 . . . . . . . . . . . 4744 1 55 . 1 1 9 9 LYS HG3 H 1 2.633 . . . . . . . . . . . 4744 1 56 . 1 1 9 9 LYS HD2 H 1 1.579 . . . . . . . . . . . 4744 1 57 . 1 1 9 9 LYS HD3 H 1 1.579 . . . . . . . . . . . 4744 1 58 . 1 1 10 10 LYS H H 1 8.595 . . . . . . . . . . . 4744 1 59 . 1 1 10 10 LYS HG2 H 1 0.11 . . . . . . . . . . . 4744 1 60 . 1 1 10 10 LYS HE2 H 1 4.402 . . . . . . . . . . . 4744 1 61 . 1 1 10 10 LYS HA H 1 4.761 . . . . . . . . . . . 4744 1 62 . 1 1 10 10 LYS HB2 H 1 1.013 . . . . . . . . . . . 4744 1 63 . 1 1 10 10 LYS HD2 H 1 3.364 . . . . . . . . . . . 4744 1 64 . 1 1 11 11 GLY H H 1 9.765 . . . . . . . . . . . 4744 1 65 . 1 1 11 11 GLY HA2 H 1 5.696 . . . . . . . . . . . 4744 1 66 . 1 1 11 11 GLY HA3 H 1 7.31 . . . . . . . . . . . 4744 1 67 . 1 1 12 12 ASN HD22 H 1 7.709 . . . . . . . . . . . 4744 1 68 . 1 1 12 12 ASN HD21 H 1 8.319 . . . . . . . . . . . 4744 1 69 . 1 1 12 12 ASN H H 1 10.891 . . . . . . . . . . . 4744 1 70 . 1 1 12 12 ASN HA H 1 6.871 . . . . . . . . . . . 4744 1 71 . 1 1 12 12 ASN HB3 H 1 3.477 . . . . . . . . . . . 4744 1 72 . 1 1 12 12 ASN HB2 H 1 4.208 . . . . . . . . . . . 4744 1 73 . 1 1 13 13 VAL H H 1 9.866 . . . . . . . . . . . 4744 1 74 . 1 1 13 13 VAL HA H 1 6.679 . . . . . . . . . . . 4744 1 75 . 1 1 13 13 VAL HG11 H 1 3.434 . . . . . . . . . . . 4744 1 76 . 1 1 13 13 VAL HG12 H 1 3.434 . . . . . . . . . . . 4744 1 77 . 1 1 13 13 VAL HG13 H 1 3.434 . . . . . . . . . . . 4744 1 78 . 1 1 13 13 VAL HB H 1 6.035 . . . . . . . . . . . 4744 1 79 . 1 1 13 13 VAL HG21 H 1 1.003 . . . . . . . . . . . 4744 1 80 . 1 1 13 13 VAL HG22 H 1 1.003 . . . . . . . . . . . 4744 1 81 . 1 1 13 13 VAL HG23 H 1 1.003 . . . . . . . . . . . 4744 1 82 . 1 1 14 14 THR H H 1 10.363 . . . . . . . . . . . 4744 1 83 . 1 1 14 14 THR HA H 1 5.117 . . . . . . . . . . . 4744 1 84 . 1 1 14 14 THR HB H 1 4.215 . . . . . . . . . . . 4744 1 85 . 1 1 14 14 THR HG21 H 1 1.485 . . . . . . . . . . . 4744 1 86 . 1 1 14 14 THR HG22 H 1 1.485 . . . . . . . . . . . 4744 1 87 . 1 1 14 14 THR HG23 H 1 1.485 . . . . . . . . . . . 4744 1 88 . 1 1 15 15 PHE H H 1 10.229 . . . . . . . . . . . 4744 1 89 . 1 1 15 15 PHE HA H 1 5.376 . . . . . . . . . . . 4744 1 90 . 1 1 15 15 PHE HB3 H 1 3.052 . . . . . . . . . . . 4744 1 91 . 1 1 15 15 PHE HB2 H 1 3.83 . . . . . . . . . . . 4744 1 92 . 1 1 15 15 PHE HD1 H 1 5.732 . . . . . . . . . . . 4744 1 93 . 1 1 15 15 PHE HE1 H 1 6.545 . . . . . . . . . . . 4744 1 94 . 1 1 15 15 PHE HZ H 1 6.569 . . . . . . . . . . . 4744 1 95 . 1 1 16 16 ASP H H 1 11.594 . . . . . . . . . . . 4744 1 96 . 1 1 16 16 ASP HA H 1 6.799 . . . . . . . . . . . 4744 1 97 . 1 1 16 16 ASP HB2 H 1 5.068 . . . . . . . . . . . 4744 1 98 . 1 1 16 16 ASP HB3 H 1 3.305 . . . . . . . . . . . 4744 1 99 . 1 1 17 17 HIS H H 1 11.517 . . . . . . . . . . . 4744 1 100 . 1 1 17 17 HIS HA H 1 8.56 . . . . . . . . . . . 4744 1 101 . 1 1 17 17 HIS HB2 H 1 12.443 . . . . . . . . . . . 4744 1 102 . 1 1 17 17 HIS HB3 H 1 12.762 . . . . . . . . . . . 4744 1 103 . 1 1 18 18 LYS H H 1 12.464 . . . . . . . . . . . 4744 1 104 . 1 1 18 18 LYS HA H 1 6.534 . . . . . . . . . . . 4744 1 105 . 1 1 18 18 LYS HB2 H 1 4.054 . . . . . . . . . . . 4744 1 106 . 1 1 18 18 LYS HB3 H 1 3.934 . . . . . . . . . . . 4744 1 107 . 1 1 18 18 LYS HE2 H 1 3.583 . . . . . . . . . . . 4744 1 108 . 1 1 18 18 LYS HE3 H 1 3.583 . . . . . . . . . . . 4744 1 109 . 1 1 18 18 LYS HD2 H 1 2.604 . . . . . . . . . . . 4744 1 110 . 1 1 18 18 LYS HD3 H 1 2.604 . . . . . . . . . . . 4744 1 111 . 1 1 18 18 LYS HG3 H 1 2.484 . . . . . . . . . . . 4744 1 112 . 1 1 18 18 LYS HG2 H 1 2.347 . . . . . . . . . . . 4744 1 113 . 1 1 19 19 ALA H H 1 10.866 . . . . . . . . . . . 4744 1 114 . 1 1 19 19 ALA HA H 1 5.375 . . . . . . . . . . . 4744 1 115 . 1 1 19 19 ALA HB1 H 1 2.732 . . . . . . . . . . . 4744 1 116 . 1 1 19 19 ALA HB2 H 1 2.732 . . . . . . . . . . . 4744 1 117 . 1 1 19 19 ALA HB3 H 1 2.732 . . . . . . . . . . . 4744 1 118 . 1 1 20 20 HIS H H 1 12.046 . . . . . . . . . . . 4744 1 119 . 1 1 20 20 HIS HA H 1 7.842 . . . . . . . . . . . 4744 1 120 . 1 1 20 20 HIS HB3 H 1 7.113 . . . . . . . . . . . 4744 1 121 . 1 1 20 20 HIS HB2 H 1 11.418 . . . . . . . . . . . 4744 1 122 . 1 1 21 21 ALA H H 1 10.619 . . . . . . . . . . . 4744 1 123 . 1 1 21 21 ALA HA H 1 2.753 . . . . . . . . . . . 4744 1 124 . 1 1 21 21 ALA HB1 H 1 0.145 . . . . . . . . . . . 4744 1 125 . 1 1 21 21 ALA HB2 H 1 0.145 . . . . . . . . . . . 4744 1 126 . 1 1 21 21 ALA HB3 H 1 0.145 . . . . . . . . . . . 4744 1 127 . 1 1 22 22 GLU H H 1 9.087 . . . . . . . . . . . 4744 1 128 . 1 1 22 22 GLU HA H 1 3.941 . . . . . . . . . . . 4744 1 129 . 1 1 22 22 GLU HB2 H 1 2.658 . . . . . . . . . . . 4744 1 130 . 1 1 22 22 GLU HG3 H 1 2.497 . . . . . . . . . . . 4744 1 131 . 1 1 22 22 GLU HG2 H 1 2.876 . . . . . . . . . . . 4744 1 132 . 1 1 22 22 GLU HB3 H 1 2.364 . . . . . . . . . . . 4744 1 133 . 1 1 23 23 LYS H H 1 8.118 . . . . . . . . . . . 4744 1 134 . 1 1 23 23 LYS HA H 1 4.441 . . . . . . . . . . . 4744 1 135 . 1 1 23 23 LYS HD2 H 1 3.101 . . . . . . . . . . . 4744 1 136 . 1 1 23 23 LYS HB2 H 1 2.667 . . . . . . . . . . . 4744 1 137 . 1 1 23 23 LYS HB3 H 1 2.515 . . . . . . . . . . . 4744 1 138 . 1 1 23 23 LYS HG2 H 1 1.84 . . . . . . . . . . . 4744 1 139 . 1 1 23 23 LYS HD3 H 1 2.156 . . . . . . . . . . . 4744 1 140 . 1 1 23 23 LYS HG3 H 1 2.086 . . . . . . . . . . . 4744 1 141 . 1 1 24 24 LEU H H 1 8.286 . . . . . . . . . . . 4744 1 142 . 1 1 24 24 LEU HA H 1 4.325 . . . . . . . . . . . 4744 1 143 . 1 1 24 24 LEU HB2 H 1 1.391 . . . . . . . . . . . 4744 1 144 . 1 1 24 24 LEU HB3 H 1 0.897 . . . . . . . . . . . 4744 1 145 . 1 1 24 24 LEU HG H 1 2.168 . . . . . . . . . . . 4744 1 146 . 1 1 24 24 LEU HD11 H 1 0.71 . . . . . . . . . . . 4744 1 147 . 1 1 24 24 LEU HD12 H 1 0.71 . . . . . . . . . . . 4744 1 148 . 1 1 24 24 LEU HD13 H 1 0.71 . . . . . . . . . . . 4744 1 149 . 1 1 24 24 LEU HD21 H 1 0.362 . . . . . . . . . . . 4744 1 150 . 1 1 24 24 LEU HD22 H 1 0.362 . . . . . . . . . . . 4744 1 151 . 1 1 24 24 LEU HD23 H 1 0.362 . . . . . . . . . . . 4744 1 152 . 1 1 25 25 GLY H H 1 7.553 . . . . . . . . . . . 4744 1 153 . 1 1 25 25 GLY HA2 H 1 3.283 . . . . . . . . . . . 4744 1 154 . 1 1 25 25 GLY HA3 H 1 3.949 . . . . . . . . . . . 4744 1 155 . 1 1 26 26 CYS H H 1 7.332 . . . . . . . . . . . 4744 1 156 . 1 1 26 26 CYS HA H 1 1.835 . . . . . . . . . . . 4744 1 157 . 1 1 26 26 CYS HB2 H 1 2.43 . . . . . . . . . . . 4744 1 158 . 1 1 26 26 CYS HB3 H 1 1.808 . . . . . . . . . . . 4744 1 159 . 1 1 27 27 ASP H H 1 8.438 . . . . . . . . . . . 4744 1 160 . 1 1 27 27 ASP HA H 1 5.826 . . . . . . . . . . . 4744 1 161 . 1 1 27 27 ASP HB2 H 1 3.009 . . . . . . . . . . . 4744 1 162 . 1 1 27 27 ASP HB3 H 1 3.009 . . . . . . . . . . . 4744 1 163 . 1 1 28 28 ALA H H 1 7.269 . . . . . . . . . . . 4744 1 164 . 1 1 28 28 ALA HA H 1 3.843 . . . . . . . . . . . 4744 1 165 . 1 1 28 28 ALA HB1 H 1 0.687 . . . . . . . . . . . 4744 1 166 . 1 1 28 28 ALA HB2 H 1 0.687 . . . . . . . . . . . 4744 1 167 . 1 1 28 28 ALA HB3 H 1 0.687 . . . . . . . . . . . 4744 1 168 . 1 1 29 29 CYS H H 1 7.424 . . . . . . . . . . . 4744 1 169 . 1 1 29 29 CYS HA H 1 4.586 . . . . . . . . . . . 4744 1 170 . 1 1 29 29 CYS HB2 H 1 3.219 . . . . . . . . . . . 4744 1 171 . 1 1 29 29 CYS HB3 H 1 1.061 . . . . . . . . . . . 4744 1 172 . 1 1 30 30 HIS H H 1 11.649 . . . . . . . . . . . 4744 1 173 . 1 1 30 30 HIS HA H 1 9.636 . . . . . . . . . . . 4744 1 174 . 1 1 30 30 HIS HB3 H 1 14.117 . . . . . . . . . . . 4744 1 175 . 1 1 30 30 HIS HB2 H 1 9.807 . . . . . . . . . . . 4744 1 176 . 1 1 31 31 GLU H H 1 10.865 . . . . . . . . . . . 4744 1 177 . 1 1 31 31 GLU HA H 1 5.548 . . . . . . . . . . . 4744 1 178 . 1 1 31 31 GLU HB2 H 1 2.891 . . . . . . . . . . . 4744 1 179 . 1 1 31 31 GLU HB3 H 1 2.827 . . . . . . . . . . . 4744 1 180 . 1 1 32 32 GLY H H 1 9.677 . . . . . . . . . . . 4744 1 181 . 1 1 32 32 GLY HA2 H 1 4.443 . . . . . . . . . . . 4744 1 182 . 1 1 32 32 GLY HA3 H 1 4.776 . . . . . . . . . . . 4744 1 183 . 1 1 33 33 THR H H 1 9.148 . . . . . . . . . . . 4744 1 184 . 1 1 33 33 THR HB H 1 4.403 . . . . . . . . . . . 4744 1 185 . 1 1 33 33 THR HG21 H 1 1.342 . . . . . . . . . . . 4744 1 186 . 1 1 33 33 THR HG22 H 1 1.342 . . . . . . . . . . . 4744 1 187 . 1 1 33 33 THR HG23 H 1 1.342 . . . . . . . . . . . 4744 1 188 . 1 1 33 33 THR HA H 1 4.772 . . . . . . . . . . . 4744 1 189 . 1 1 34 34 PRO HD3 H 1 0.852 . . . . . . . . . . . 4744 1 190 . 1 1 34 34 PRO HA H 1 8.365 . . . . . . . . . . . 4744 1 191 . 1 1 34 34 PRO HB2 H 1 4.837 . . . . . . . . . . . 4744 1 192 . 1 1 34 34 PRO HB3 H 1 4.775 . . . . . . . . . . . 4744 1 193 . 1 1 34 34 PRO HG2 H 1 3.441 . . . . . . . . . . . 4744 1 194 . 1 1 34 34 PRO HG3 H 1 3.39 . . . . . . . . . . . 4744 1 195 . 1 1 34 34 PRO HD2 H 1 0.171 . . . . . . . . . . . 4744 1 196 . 1 1 35 35 ALA H H 1 11.433 . . . . . . . . . . . 4744 1 197 . 1 1 35 35 ALA HA H 1 4.17 . . . . . . . . . . . 4744 1 198 . 1 1 35 35 ALA HB1 H 1 1.796 . . . . . . . . . . . 4744 1 199 . 1 1 35 35 ALA HB2 H 1 1.796 . . . . . . . . . . . 4744 1 200 . 1 1 35 35 ALA HB3 H 1 1.796 . . . . . . . . . . . 4744 1 201 . 1 1 36 36 LYS H H 1 7.513 . . . . . . . . . . . 4744 1 202 . 1 1 36 36 LYS HA H 1 0.265 . . . . . . . . . . . 4744 1 203 . 1 1 36 36 LYS HB3 H 1 0.63 . . . . . . . . . . . 4744 1 204 . 1 1 36 36 LYS HG2 H 1 0.735 . . . . . . . . . . . 4744 1 205 . 1 1 36 36 LYS HG3 H 1 0.819 . . . . . . . . . . . 4744 1 206 . 1 1 36 36 LYS HE2 H 1 2.306 . . . . . . . . . . . 4744 1 207 . 1 1 36 36 LYS HE3 H 1 2.253 . . . . . . . . . . . 4744 1 208 . 1 1 36 36 LYS HD2 H 1 0.862 . . . . . . . . . . . 4744 1 209 . 1 1 36 36 LYS HD3 H 1 0.567 . . . . . . . . . . . 4744 1 210 . 1 1 37 37 ILE H H 1 1.917 . . . . . . . . . . . 4744 1 211 . 1 1 37 37 ILE HA H 1 3.099 . . . . . . . . . . . 4744 1 212 . 1 1 37 37 ILE HG12 H 1 0.95 . . . . . . . . . . . 4744 1 213 . 1 1 37 37 ILE HG13 H 1 0.867 . . . . . . . . . . . 4744 1 214 . 1 1 38 38 ALA H H 1 7.663 . . . . . . . . . . . 4744 1 215 . 1 1 38 38 ALA HA H 1 3.068 . . . . . . . . . . . 4744 1 216 . 1 1 38 38 ALA HB1 H 1 0.669 . . . . . . . . . . . 4744 1 217 . 1 1 38 38 ALA HB2 H 1 0.669 . . . . . . . . . . . 4744 1 218 . 1 1 38 38 ALA HB3 H 1 0.669 . . . . . . . . . . . 4744 1 219 . 1 1 39 39 ILE H H 1 6.978 . . . . . . . . . . . 4744 1 220 . 1 1 39 39 ILE HA H 1 2.764 . . . . . . . . . . . 4744 1 221 . 1 1 39 39 ILE HB H 1 0.426 . . . . . . . . . . . 4744 1 222 . 1 1 40 40 ASP H H 1 6.663 . . . . . . . . . . . 4744 1 223 . 1 1 40 40 ASP HA H 1 3.376 . . . . . . . . . . . 4744 1 224 . 1 1 40 40 ASP HB2 H 1 2.289 . . . . . . . . . . . 4744 1 225 . 1 1 40 40 ASP HB3 H 1 2.094 . . . . . . . . . . . 4744 1 226 . 1 1 41 41 LYS H H 1 7.359 . . . . . . . . . . . 4744 1 227 . 1 1 41 41 LYS HA H 1 0.905 . . . . . . . . . . . 4744 1 228 . 1 1 41 41 LYS HB2 H 1 1.225 . . . . . . . . . . . 4744 1 229 . 1 1 41 41 LYS HB3 H 1 1.225 . . . . . . . . . . . 4744 1 230 . 1 1 42 42 LYS HD3 H 1 2.475 . . . . . . . . . . . 4744 1 231 . 1 1 42 42 LYS HE2 H 1 3.698 . . . . . . . . . . . 4744 1 232 . 1 1 42 42 LYS H H 1 7.933 . . . . . . . . . . . 4744 1 233 . 1 1 42 42 LYS HA H 1 6.235 . . . . . . . . . . . 4744 1 234 . 1 1 42 42 LYS HD2 H 1 3.375 . . . . . . . . . . . 4744 1 235 . 1 1 42 42 LYS HB2 H 1 2.449 . . . . . . . . . . . 4744 1 236 . 1 1 42 42 LYS HB3 H 1 2.449 . . . . . . . . . . . 4744 1 237 . 1 1 42 42 LYS HG2 H 1 2.211 . . . . . . . . . . . 4744 1 238 . 1 1 42 42 LYS HG3 H 1 2.211 . . . . . . . . . . . 4744 1 239 . 1 1 43 43 SER H H 1 8.629 . . . . . . . . . . . 4744 1 240 . 1 1 43 43 SER HA H 1 4.602 . . . . . . . . . . . 4744 1 241 . 1 1 43 43 SER HB2 H 1 3.658 . . . . . . . . . . . 4744 1 242 . 1 1 43 43 SER HB3 H 1 3.334 . . . . . . . . . . . 4744 1 243 . 1 1 44 44 ALA H H 1 8.758 . . . . . . . . . . . 4744 1 244 . 1 1 44 44 ALA HA H 1 2.308 . . . . . . . . . . . 4744 1 245 . 1 1 45 45 HIS H H 1 11.412 . . . . . . . . . . . 4744 1 246 . 1 1 45 45 HIS HA H 1 8.317 . . . . . . . . . . . 4744 1 247 . 1 1 45 45 HIS HB2 H 1 16.304 . . . . . . . . . . . 4744 1 248 . 1 1 45 45 HIS HB3 H 1 19.776 . . . . . . . . . . . 4744 1 249 . 1 1 46 46 LYS H H 1 8.833 . . . . . . . . . . . 4744 1 250 . 1 1 46 46 LYS HG2 H 1 2.473 . . . . . . . . . . . 4744 1 251 . 1 1 46 46 LYS HG3 H 1 2.314 . . . . . . . . . . . 4744 1 252 . 1 1 46 46 LYS HA H 1 5.215 . . . . . . . . . . . 4744 1 253 . 1 1 46 46 LYS HD2 H 1 3.723 . . . . . . . . . . . 4744 1 254 . 1 1 46 46 LYS HB2 H 1 2.892 . . . . . . . . . . . 4744 1 255 . 1 1 46 46 LYS HB3 H 1 2.68 . . . . . . . . . . . 4744 1 256 . 1 1 47 47 ASP H H 1 8.339 . . . . . . . . . . . 4744 1 257 . 1 1 47 47 ASP HA H 1 3.816 . . . . . . . . . . . 4744 1 258 . 1 1 47 47 ASP HB2 H 1 2.357 . . . . . . . . . . . 4744 1 259 . 1 1 47 47 ASP HB3 H 1 2.294 . . . . . . . . . . . 4744 1 260 . 1 1 48 48 ALA H H 1 7.706 . . . . . . . . . . . 4744 1 261 . 1 1 48 48 ALA HA H 1 2.251 . . . . . . . . . . . 4744 1 262 . 1 1 49 49 CYS H H 1 7.707 . . . . . . . . . . . 4744 1 263 . 1 1 49 49 CYS HA H 1 4.928 . . . . . . . . . . . 4744 1 264 . 1 1 49 49 CYS HB2 H 1 3.053 . . . . . . . . . . . 4744 1 265 . 1 1 49 49 CYS HB3 H 1 3.821 . . . . . . . . . . . 4744 1 266 . 1 1 50 50 LYS H H 1 7.042 . . . . . . . . . . . 4744 1 267 . 1 1 50 50 LYS HA H 1 4.977 . . . . . . . . . . . 4744 1 268 . 1 1 50 50 LYS HB2 H 1 1.91 . . . . . . . . . . . 4744 1 269 . 1 1 50 50 LYS HB3 H 1 2.597 . . . . . . . . . . . 4744 1 270 . 1 1 50 50 LYS HG3 H 1 1.463 . . . . . . . . . . . 4744 1 271 . 1 1 50 50 LYS HD2 H 1 1.797 . . . . . . . . . . . 4744 1 272 . 1 1 50 50 LYS HG2 H 1 2.304 . . . . . . . . . . . 4744 1 273 . 1 1 50 50 LYS HD3 H 1 1.718 . . . . . . . . . . . 4744 1 274 . 1 1 51 51 THR H H 1 8.663 . . . . . . . . . . . 4744 1 275 . 1 1 51 51 THR HA H 1 3.957 . . . . . . . . . . . 4744 1 276 . 1 1 51 51 THR HB H 1 3.732 . . . . . . . . . . . 4744 1 277 . 1 1 51 51 THR HG21 H 1 1.104 . . . . . . . . . . . 4744 1 278 . 1 1 51 51 THR HG22 H 1 1.104 . . . . . . . . . . . 4744 1 279 . 1 1 51 51 THR HG23 H 1 1.104 . . . . . . . . . . . 4744 1 280 . 1 1 52 52 CYS H H 1 7.219 . . . . . . . . . . . 4744 1 281 . 1 1 52 52 CYS HA H 1 3.743 . . . . . . . . . . . 4744 1 282 . 1 1 52 52 CYS HB2 H 1 1.144 . . . . . . . . . . . 4744 1 283 . 1 1 53 53 HIS H H 1 8.768 . . . . . . . . . . . 4744 1 284 . 1 1 53 53 HIS HB3 H 1 15.395 . . . . . . . . . . . 4744 1 285 . 1 1 53 53 HIS HB2 H 1 45.897 . . . . . . . . . . . 4744 1 286 . 1 1 54 54 LYS H H 1 8.702 . . . . . . . . . . . 4744 1 287 . 1 1 54 54 LYS HA H 1 4.624 . . . . . . . . . . . 4744 1 288 . 1 1 54 54 LYS HB2 H 1 2.357 . . . . . . . . . . . 4744 1 289 . 1 1 54 54 LYS HB3 H 1 2.296 . . . . . . . . . . . 4744 1 290 . 1 1 54 54 LYS HG2 H 1 2.106 . . . . . . . . . . . 4744 1 291 . 1 1 54 54 LYS HG3 H 1 1.974 . . . . . . . . . . . 4744 1 292 . 1 1 54 54 LYS HD2 H 1 2.191 . . . . . . . . . . . 4744 1 293 . 1 1 54 54 LYS HD3 H 1 2.006 . . . . . . . . . . . 4744 1 294 . 1 1 55 55 SER H H 1 8.016 . . . . . . . . . . . 4744 1 295 . 1 1 55 55 SER HA H 1 4.793 . . . . . . . . . . . 4744 1 296 . 1 1 55 55 SER HB3 H 1 3.998 . . . . . . . . . . . 4744 1 297 . 1 1 55 55 SER HB2 H 1 3.745 . . . . . . . . . . . 4744 1 298 . 1 1 56 56 ASN HD22 H 1 6.089 . . . . . . . . . . . 4744 1 299 . 1 1 56 56 ASN HD21 H 1 7.425 . . . . . . . . . . . 4744 1 300 . 1 1 56 56 ASN H H 1 7.967 . . . . . . . . . . . 4744 1 301 . 1 1 56 56 ASN HA H 1 4.942 . . . . . . . . . . . 4744 1 302 . 1 1 56 56 ASN HB2 H 1 2.864 . . . . . . . . . . . 4744 1 303 . 1 1 56 56 ASN HB3 H 1 2.843 . . . . . . . . . . . 4744 1 304 . 1 1 57 57 ASN H H 1 8.474 . . . . . . . . . . . 4744 1 305 . 1 1 57 57 ASN HA H 1 4.649 . . . . . . . . . . . 4744 1 306 . 1 1 57 57 ASN HB3 H 1 2.24 . . . . . . . . . . . 4744 1 307 . 1 1 57 57 ASN HB2 H 1 2.427 . . . . . . . . . . . 4744 1 308 . 1 1 57 57 ASN HD22 H 1 6.581 . . . . . . . . . . . 4744 1 309 . 1 1 57 57 ASN HD21 H 1 7.155 . . . . . . . . . . . 4744 1 310 . 1 1 58 58 GLY H H 1 9.25 . . . . . . . . . . . 4744 1 311 . 1 1 58 58 GLY HA2 H 1 5.031 . . . . . . . . . . . 4744 1 312 . 1 1 59 59 PRO HA H 1 4.559 . . . . . . . . . . . 4744 1 313 . 1 1 59 59 PRO HB3 H 1 1.307 . . . . . . . . . . . 4744 1 314 . 1 1 59 59 PRO HB2 H 1 1.221 . . . . . . . . . . . 4744 1 315 . 1 1 59 59 PRO HG2 H 1 0.125 . . . . . . . . . . . 4744 1 316 . 1 1 59 59 PRO HG3 H 1 0.125 . . . . . . . . . . . 4744 1 317 . 1 1 60 60 THR H H 1 9.037 . . . . . . . . . . . 4744 1 318 . 1 1 60 60 THR HA H 1 4.49 . . . . . . . . . . . 4744 1 319 . 1 1 60 60 THR HB H 1 1.978 . . . . . . . . . . . 4744 1 320 . 1 1 61 61 LYS H H 1 7.64 . . . . . . . . . . . 4744 1 321 . 1 1 61 61 LYS HA H 1 3.862 . . . . . . . . . . . 4744 1 322 . 1 1 61 61 LYS HB2 H 1 1.48 . . . . . . . . . . . 4744 1 323 . 1 1 61 61 LYS HB3 H 1 1.42 . . . . . . . . . . . 4744 1 324 . 1 1 61 61 LYS HG2 H 1 1.27 . . . . . . . . . . . 4744 1 325 . 1 1 61 61 LYS HG3 H 1 1.18 . . . . . . . . . . . 4744 1 326 . 1 1 61 61 LYS HD2 H 1 2.791 . . . . . . . . . . . 4744 1 327 . 1 1 61 61 LYS HD3 H 1 2.791 . . . . . . . . . . . 4744 1 328 . 1 1 62 62 CYS H H 1 7.086 . . . . . . . . . . . 4744 1 329 . 1 1 62 62 CYS HA H 1 1.829 . . . . . . . . . . . 4744 1 330 . 1 1 62 62 CYS HB2 H 1 0.204 . . . . . . . . . . . 4744 1 331 . 1 1 63 63 GLY H H 1 8.621 . . . . . . . . . . . 4744 1 332 . 1 1 63 63 GLY HA3 H 1 3.916 . . . . . . . . . . . 4744 1 333 . 1 1 63 63 GLY HA2 H 1 5.458 . . . . . . . . . . . 4744 1 334 . 1 1 64 64 GLY H H 1 7.308 . . . . . . . . . . . 4744 1 335 . 1 1 64 64 GLY HA3 H 1 2.968 . . . . . . . . . . . 4744 1 336 . 1 1 64 64 GLY HA2 H 1 3.698 . . . . . . . . . . . 4744 1 337 . 1 1 65 65 CYS H H 1 6.299 . . . . . . . . . . . 4744 1 338 . 1 1 65 65 CYS HA H 1 4.972 . . . . . . . . . . . 4744 1 339 . 1 1 65 65 CYS HB2 H 1 0.757 . . . . . . . . . . . 4744 1 340 . 1 1 65 65 CYS HB3 H 1 2.452 . . . . . . . . . . . 4744 1 341 . 1 1 67 67 ILE H H 1 10.596 . . . . . . . . . . . 4744 1 342 . 1 1 67 67 ILE HA H 1 5.477 . . . . . . . . . . . 4744 1 343 . 1 1 67 67 ILE HB H 1 3.054 . . . . . . . . . . . 4744 1 344 . 1 1 67 67 ILE HG21 H 1 1.544 . . . . . . . . . . . 4744 1 345 . 1 1 67 67 ILE HG22 H 1 1.544 . . . . . . . . . . . 4744 1 346 . 1 1 67 67 ILE HG23 H 1 1.544 . . . . . . . . . . . 4744 1 347 . 1 1 67 67 ILE HG13 H 1 2.29 . . . . . . . . . . . 4744 1 348 . 1 1 67 67 ILE HG12 H 1 2.213 . . . . . . . . . . . 4744 1 349 . 1 1 67 67 ILE HD11 H 1 1.173 . . . . . . . . . . . 4744 1 350 . 1 1 67 67 ILE HD12 H 1 1.173 . . . . . . . . . . . 4744 1 351 . 1 1 67 67 ILE HD13 H 1 1.173 . . . . . . . . . . . 4744 1 352 . 1 1 68 68 LYS H H 1 9.089 . . . . . . . . . . . 4744 1 353 . 1 1 68 68 LYS HA H 1 5.093 . . . . . . . . . . . 4744 1 354 . 1 1 68 68 LYS HG2 H 1 3.459 . . . . . . . . . . . 4744 1 355 . 1 1 68 68 LYS HB2 H 1 2.496 . . . . . . . . . . . 4744 1 356 . 1 1 68 68 LYS HB3 H 1 2.196 . . . . . . . . . . . 4744 1 357 . 1 1 68 68 LYS HG3 H 1 2.253 . . . . . . . . . . . 4744 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 4744 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4744 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 HEC 1HAA H 1 12.378 . . . . . . . . . . . 4744 2 2 . 2 2 1 1 HEC 2HAA H 1 6.802 . . . . . . . . . . . 4744 2 3 . 2 2 1 1 HEC 1HBA H 1 1.022 . . . . . . . . . . . 4744 2 4 . 2 2 1 1 HEC 2HBA H 1 0.266 . . . . . . . . . . . 4744 2 5 . 2 2 1 1 HEC HMA H 1 24.528 . . . . . . . . . . . 4744 2 6 . 2 2 1 1 HEC HHD H 1 4.703 . . . . . . . . . . . 4744 2 7 . 2 2 1 1 HEC HMB H 1 8.64 . . . . . . . . . . . 4744 2 8 . 2 2 1 1 HEC HHA H 1 1.144 . . . . . . . . . . . 4744 2 9 . 2 2 1 1 HEC HAB H 1 -1.755 . . . . . . . . . . . 4744 2 10 . 2 2 1 1 HEC HBB H 1 -0.711 . . . . . . . . . . . 4744 2 11 . 2 2 1 1 HEC HHB H 1 0.072 . . . . . . . . . . . 4744 2 12 . 2 2 1 1 HEC HBC H 1 -1.805 . . . . . . . . . . . 4744 2 13 . 2 2 1 1 HEC HAC H 1 -2.315 . . . . . . . . . . . 4744 2 14 . 2 2 1 1 HEC HHC H 1 -1.804 . . . . . . . . . . . 4744 2 15 . 2 2 1 1 HEC HMD H 1 9.227 . . . . . . . . . . . 4744 2 16 . 2 2 1 1 HEC 2HAD H 1 1.765 . . . . . . . . . . . 4744 2 17 . 2 2 1 1 HEC 1HAD H 1 1.442 . . . . . . . . . . . 4744 2 18 . 2 2 1 1 HEC 1HBD H 1 0.062 . . . . . . . . . . . 4744 2 19 . 2 2 1 1 HEC 2HBD H 1 0.108 . . . . . . . . . . . 4744 2 stop_ save_ save_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 4744 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4744 3 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 . 3 2 1 1 HEC 1HAA H 1 4.561 . . . . . . . . . . . 4744 3 2 . 3 2 1 1 HEC 2HAA H 1 3.119 . . . . . . . . . . . 4744 3 3 . 3 2 1 1 HEC 1HBA H 1 -1.215 . . . . . . . . . . . 4744 3 4 . 3 2 1 1 HEC 2HBA H 1 -1.383 . . . . . . . . . . . 4744 3 5 . 3 2 1 1 HEC HMA H 1 -0.814 . . . . . . . . . . . 4744 3 6 . 3 2 1 1 HEC HMB H 1 14.633 . . . . . . . . . . . 4744 3 7 . 3 2 1 1 HEC HMC H 1 14.289 . . . . . . . . . . . 4744 3 8 . 3 2 1 1 HEC HBB H 1 -1.382 . . . . . . . . . . . 4744 3 9 . 3 2 1 1 HEC HAB H 1 -1.721 . . . . . . . . . . . 4744 3 10 . 3 2 1 1 HEC HHA H 1 8.822 . . . . . . . . . . . 4744 3 11 . 3 2 1 1 HEC HHB H 1 -1.453 . . . . . . . . . . . 4744 3 12 . 3 2 1 1 HEC HBC H 1 -0.83 . . . . . . . . . . . 4744 3 13 . 3 2 1 1 HEC HAC H 1 -0.54 . . . . . . . . . . . 4744 3 14 . 3 2 1 1 HEC HMD H 1 18.037 . . . . . . . . . . . 4744 3 15 . 3 2 1 1 HEC 1HAD H 1 17.92 . . . . . . . . . . . 4744 3 16 . 3 2 1 1 HEC 2HAD H 1 17.683 . . . . . . . . . . . 4744 3 17 . 3 2 1 1 HEC 1HBD H 1 -1.446 . . . . . . . . . . . 4744 3 18 . 3 2 1 1 HEC 2HBD H 1 -1.095 . . . . . . . . . . . 4744 3 19 . 3 2 1 1 HEC HHC H 1 10.26 . . . . . . . . . . . 4744 3 stop_ save_ save_shift_set_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_4 _Assigned_chem_shift_list.Entry_ID 4744 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4744 4 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 . 4 2 1 1 HEC HMA H 1 11.76 . . . . . . . . . . . 4744 4 2 . 4 2 1 1 HEC HMB H 1 17.031 . . . . . . . . . . . 4744 4 3 . 4 2 1 1 HEC HMC H 1 8.843 . . . . . . . . . . . 4744 4 4 . 4 2 1 1 HEC HHA H 1 -0.676 . . . . . . . . . . . 4744 4 5 . 4 2 1 1 HEC HBB H 1 2.212 . . . . . . . . . . . 4744 4 6 . 4 2 1 1 HEC HAB H 1 0.596 . . . . . . . . . . . 4744 4 7 . 4 2 1 1 HEC HHB H 1 1.793 . . . . . . . . . . . 4744 4 8 . 4 2 1 1 HEC HAC H 1 -0.555 . . . . . . . . . . . 4744 4 9 . 4 2 1 1 HEC 1HAA H 1 0.823 . . . . . . . . . . . 4744 4 10 . 4 2 1 1 HEC 2HAA H 1 3.188 . . . . . . . . . . . 4744 4 11 . 4 2 1 1 HEC 1HBA H 1 -0.863 . . . . . . . . . . . 4744 4 12 . 4 2 1 1 HEC 2HBA H 1 -1.125 . . . . . . . . . . . 4744 4 13 . 4 2 1 1 HEC HHD H 1 1.868 . . . . . . . . . . . 4744 4 14 . 4 2 1 1 HEC HA H 1 10.298 . . . . . . . . . . . 4744 4 15 . 4 2 1 1 HEC HB2 H 1 9.61 . . . . . . . . . . . 4744 4 16 . 4 2 1 1 HEC HB3 H 1 11.494 . . . . . . . . . . . 4744 4 17 . 4 2 1 1 HEC 1HAD H 1 7.178 . . . . . . . . . . . 4744 4 18 . 4 2 1 1 HEC 2HAD H 1 6.417 . . . . . . . . . . . 4744 4 19 . 4 2 1 1 HEC 1HBD H 1 -0.447 . . . . . . . . . . . 4744 4 20 . 4 2 1 1 HEC 2HBD H 1 -1.147 . . . . . . . . . . . 4744 4 21 . 4 2 1 1 HEC HMD H 1 20.169 . . . . . . . . . . . 4744 4 stop_ save_