data_26973 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26973 _Entry.Title ; Near-complete backbone resonance assignments of acid-denatured human cytochrome c in DMSO: a prelude to studying interactions with phospholipids ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-12-15 _Entry.Accession_date 2016-12-15 _Entry.Last_release_date 2016-12-15 _Entry.Original_release_date 2016-12-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 'Andreas Ioannis' Karsisiotis . . . . 26973 2 Oliver Deacon . M. . . 26973 3 Jonathan Worrall . AR . . 26973 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26973 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 269 26973 '15N chemical shifts' 87 26973 '1H chemical shifts' 87 26973 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 . . 2018-04-13 2016-12-15 update BMRB 'update entry citation' 26973 1 . . 2017-03-28 2016-12-15 original author 'original release' 26973 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26973 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28260216 _Citation.Full_citation . _Citation.Title ; Near-complete backbone resonance assignments of acid-denatured human cytochrome c in dimethylsulfoxide: a prelude to studying interactions with phospholipids ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 2 _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 165 _Citation.Page_last 168 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Andreas Ioannis' Karsisiotis . . . . 26973 1 2 Oliver Deacon . M. . . 26973 1 3 Colin Macdonald . . . . 26973 1 4 Tharin Blumenschein . MA . . 26973 1 5 Geoffrey Moore . R. . . 26973 1 6 Jonathan Worrall . AR . . 26973 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Apoptosis 26973 1 Cardiolipin 26973 1 'Cytochrome c' 26973 1 DMSO 26973 1 'H/D exchange' 26973 1 'NMR spectroscopy' 26973 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26973 _Assembly.ID 1 _Assembly.Name HCC _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; Two cysteines (C14 and C17) in a CXXCH "heme binding motif" of the protein are linked by two thioether bonds to the two vinyl groups of heme, where the histidine acts as one axial ligand to the heme iron. The covalent bonds occur at the alpha carbon of the vinyl groups, at positions 2 and 4. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Human Cyt c' 1 $HCC A . yes denatured no no . . . 26973 1 2 Heme 2 $entity_HEC B . no native no no . . . 26973 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordinate single . 1 . 1 CYS 14 14 SG . 2 . 2 HEC 1 1 . . . . . . . . . . . . . 26973 1 2 coordinate single . 1 . 1 CYS 17 17 SG . 2 . 2 HEC 1 1 . . . . . . . . . . . . . 26973 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HCC _Entity.Sf_category entity _Entity.Sf_framecode HCC _Entity.Entry_ID 26973 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HCC _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 ; GDVEKGKKIFIMKCSQCHTV EKGGKHKTGPNLHGLFGRKT GQAPGYSYTAANKNKGIIWG EDTLMEYLENPKKYIPGTKM IFVGIKKKEERADLIAYLKK ATNE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 . GLY . 26973 1 2 . ASP . 26973 1 3 . VAL . 26973 1 4 . GLU . 26973 1 5 . LYS . 26973 1 6 . GLY . 26973 1 7 . LYS . 26973 1 8 . LYS . 26973 1 9 . ILE . 26973 1 10 . PHE . 26973 1 11 . ILE . 26973 1 12 . MET . 26973 1 13 . LYS . 26973 1 14 . CYS . 26973 1 15 . SER . 26973 1 16 . GLN . 26973 1 17 . CYS . 26973 1 18 . HIS . 26973 1 19 . THR . 26973 1 20 . VAL . 26973 1 21 . GLU . 26973 1 22 . LYS . 26973 1 23 . GLY . 26973 1 24 . GLY . 26973 1 25 . LYS . 26973 1 26 . HIS . 26973 1 27 . LYS . 26973 1 28 . THR . 26973 1 29 . GLY . 26973 1 30 . PRO . 26973 1 31 . ASN . 26973 1 32 . LEU . 26973 1 33 . HIS . 26973 1 34 . GLY . 26973 1 35 . LEU . 26973 1 36 . PHE . 26973 1 37 . GLY . 26973 1 38 . ARG . 26973 1 39 . LYS . 26973 1 40 . THR . 26973 1 41 . GLY . 26973 1 42 . GLN . 26973 1 43 . ALA . 26973 1 44 . PRO . 26973 1 45 . GLY . 26973 1 46 . TYR . 26973 1 47 . SER . 26973 1 48 . TYR . 26973 1 49 . THR . 26973 1 50 . ALA . 26973 1 51 . ALA . 26973 1 52 . ASN . 26973 1 53 . LYS . 26973 1 54 . ASN . 26973 1 55 . LYS . 26973 1 56 . GLY . 26973 1 57 . ILE . 26973 1 58 . ILE . 26973 1 59 . TRP . 26973 1 60 . GLY . 26973 1 61 . GLU . 26973 1 62 . ASP . 26973 1 63 . THR . 26973 1 64 . LEU . 26973 1 65 . MET . 26973 1 66 . GLU . 26973 1 67 . TYR . 26973 1 68 . LEU . 26973 1 69 . GLU . 26973 1 70 . ASN . 26973 1 71 . PRO . 26973 1 72 . LYS . 26973 1 73 . LYS . 26973 1 74 . TYR . 26973 1 75 . ILE . 26973 1 76 . PRO . 26973 1 77 . GLY . 26973 1 78 . THR . 26973 1 79 . LYS . 26973 1 80 . MET . 26973 1 81 . ILE . 26973 1 82 . PHE . 26973 1 83 . VAL . 26973 1 84 . GLY . 26973 1 85 . ILE . 26973 1 86 . LYS . 26973 1 87 . LYS . 26973 1 88 . LYS . 26973 1 89 . GLU . 26973 1 90 . GLU . 26973 1 91 . ARG . 26973 1 92 . ALA . 26973 1 93 . ASP . 26973 1 94 . LEU . 26973 1 95 . ILE . 26973 1 96 . ALA . 26973 1 97 . TYR . 26973 1 98 . LEU . 26973 1 99 . LYS . 26973 1 100 . LYS . 26973 1 101 . ALA . 26973 1 102 . THR . 26973 1 103 . ASN . 26973 1 104 . GLU . 26973 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 . GLY 1 1 26973 1 . ASP 2 2 26973 1 . VAL 3 3 26973 1 . GLU 4 4 26973 1 . LYS 5 5 26973 1 . GLY 6 6 26973 1 . LYS 7 7 26973 1 . LYS 8 8 26973 1 . ILE 9 9 26973 1 . PHE 10 10 26973 1 . ILE 11 11 26973 1 . MET 12 12 26973 1 . LYS 13 13 26973 1 . CYS 14 14 26973 1 . SER 15 15 26973 1 . GLN 16 16 26973 1 . CYS 17 17 26973 1 . HIS 18 18 26973 1 . THR 19 19 26973 1 . VAL 20 20 26973 1 . GLU 21 21 26973 1 . LYS 22 22 26973 1 . GLY 23 23 26973 1 . GLY 24 24 26973 1 . LYS 25 25 26973 1 . HIS 26 26 26973 1 . LYS 27 27 26973 1 . THR 28 28 26973 1 . GLY 29 29 26973 1 . PRO 30 30 26973 1 . ASN 31 31 26973 1 . LEU 32 32 26973 1 . HIS 33 33 26973 1 . GLY 34 34 26973 1 . LEU 35 35 26973 1 . PHE 36 36 26973 1 . GLY 37 37 26973 1 . ARG 38 38 26973 1 . LYS 39 39 26973 1 . THR 40 40 26973 1 . GLY 41 41 26973 1 . GLN 42 42 26973 1 . ALA 43 43 26973 1 . PRO 44 44 26973 1 . GLY 45 45 26973 1 . TYR 46 46 26973 1 . SER 47 47 26973 1 . TYR 48 48 26973 1 . THR 49 49 26973 1 . ALA 50 50 26973 1 . ALA 51 51 26973 1 . ASN 52 52 26973 1 . LYS 53 53 26973 1 . ASN 54 54 26973 1 . LYS 55 55 26973 1 . GLY 56 56 26973 1 . ILE 57 57 26973 1 . ILE 58 58 26973 1 . TRP 59 59 26973 1 . GLY 60 60 26973 1 . GLU 61 61 26973 1 . ASP 62 62 26973 1 . THR 63 63 26973 1 . LEU 64 64 26973 1 . MET 65 65 26973 1 . GLU 66 66 26973 1 . TYR 67 67 26973 1 . LEU 68 68 26973 1 . GLU 69 69 26973 1 . ASN 70 70 26973 1 . PRO 71 71 26973 1 . LYS 72 72 26973 1 . LYS 73 73 26973 1 . TYR 74 74 26973 1 . ILE 75 75 26973 1 . PRO 76 76 26973 1 . GLY 77 77 26973 1 . THR 78 78 26973 1 . LYS 79 79 26973 1 . MET 80 80 26973 1 . ILE 81 81 26973 1 . PHE 82 82 26973 1 . VAL 83 83 26973 1 . GLY 84 84 26973 1 . ILE 85 85 26973 1 . LYS 86 86 26973 1 . LYS 87 87 26973 1 . LYS 88 88 26973 1 . GLU 89 89 26973 1 . GLU 90 90 26973 1 . ARG 91 91 26973 1 . ALA 92 92 26973 1 . ASP 93 93 26973 1 . LEU 94 94 26973 1 . ILE 95 95 26973 1 . ALA 96 96 26973 1 . TYR 97 97 26973 1 . LEU 98 98 26973 1 . LYS 99 99 26973 1 . LYS 100 100 26973 1 . ALA 101 101 26973 1 . THR 102 102 26973 1 . ASN 103 103 26973 1 . GLU 104 104 26973 1 stop_ save_ save_entity_HEC _Entity.Sf_category entity _Entity.Sf_framecode entity_HEC _Entity.Entry_ID 26973 _Entity.ID 2 _Entity.BMRB_code HEC _Entity.Name entity_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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 618.503 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HEME C' BMRB 26973 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'HEME C' BMRB 26973 2 HEC 'Three letter code' 26973 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEC $chem_comp_HEC 26973 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 26973 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HCC . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26973 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 26973 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HCC . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . puc19Amp . . ; Overexpression was carried out in Escherichia coli using BL21(DE3) RIL cells (Invitrogen) by the co-expression of genes for the WT and yeast haem lyase in a pUC19Amp vector. ; 26973 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 26973 _Chem_comp.ID HEC _Chem_comp.Provenance PDB _Chem_comp.Name 'HEME C' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEC _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all 77 _Chem_comp.Number_atoms_nh 43 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; 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-; ; _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 'not provided' _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 . _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 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 26973 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 26973 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 26973 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 26973 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 26973 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 26973 HEC 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 26973 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 26973 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 FE . FE . . N 0 . . . 0 no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 26973 HEC CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 26973 HEC CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 26973 HEC CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 26973 HEC CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 26973 HEC NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 26973 HEC C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 26973 HEC C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 26973 HEC C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 26973 HEC C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 26973 HEC CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 26973 HEC CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 26973 HEC CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 26973 HEC CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 26973 HEC O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 26973 HEC O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 26973 HEC NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 26973 HEC C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 26973 HEC C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 26973 HEC C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 26973 HEC C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 26973 HEC CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 26973 HEC CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 26973 HEC CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 26973 HEC NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 26973 HEC C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 26973 HEC C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 26973 HEC C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 26973 HEC C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 26973 HEC CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 26973 HEC CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 26973 HEC CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 26973 HEC ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 26973 HEC C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 26973 HEC C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 26973 HEC C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 26973 HEC C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 26973 HEC CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 26973 HEC CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 26973 HEC CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 26973 HEC CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 26973 HEC O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 26973 HEC O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 26973 HEC HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 26973 HEC HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 26973 HEC HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 26973 HEC HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 26973 HEC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 26973 HEC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 26973 HEC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 26973 HEC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 26973 HEC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 26973 HEC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 26973 HEC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 26973 HEC H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 26973 HEC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 26973 HEC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 26973 HEC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 26973 HEC HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 26973 HEC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 26973 HEC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 26973 HEC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 26973 HEC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 26973 HEC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 26973 HEC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 26973 HEC HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 26973 HEC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 26973 HEC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 26973 HEC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 26973 HEC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 26973 HEC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 26973 HEC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 26973 HEC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 26973 HEC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 26973 HEC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 26973 HEC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 26973 HEC H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 26973 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 . 26973 HEC 2 . SING FE NB no N 2 . 26973 HEC 3 . SING FE NC no N 3 . 26973 HEC 4 . SING FE ND no N 4 . 26973 HEC 5 . DOUB CHA C1A no N 5 . 26973 HEC 6 . SING CHA C4D no N 6 . 26973 HEC 7 . SING CHA HHA no N 7 . 26973 HEC 8 . DOUB CHB C4A no N 8 . 26973 HEC 9 . SING CHB C1B no N 9 . 26973 HEC 10 . SING CHB HHB no N 10 . 26973 HEC 11 . DOUB CHC C4B no N 11 . 26973 HEC 12 . SING CHC C1C no N 12 . 26973 HEC 13 . SING CHC HHC no N 13 . 26973 HEC 14 . DOUB CHD C4C no N 14 . 26973 HEC 15 . SING CHD C1D no N 15 . 26973 HEC 16 . SING CHD HHD no N 16 . 26973 HEC 17 . SING NA C1A yes N 17 . 26973 HEC 18 . SING NA C4A yes N 18 . 26973 HEC 19 . SING C1A C2A yes N 19 . 26973 HEC 20 . DOUB C2A C3A yes N 20 . 26973 HEC 21 . SING C2A CAA no N 21 . 26973 HEC 22 . SING C3A C4A yes N 22 . 26973 HEC 23 . SING C3A CMA no N 23 . 26973 HEC 24 . SING CMA HMA1 no N 24 . 26973 HEC 25 . SING CMA HMA2 no N 25 . 26973 HEC 26 . SING CMA HMA3 no N 26 . 26973 HEC 27 . SING CAA CBA no N 27 . 26973 HEC 28 . SING CAA HAA1 no N 28 . 26973 HEC 29 . SING CAA HAA2 no N 29 . 26973 HEC 30 . SING CBA CGA no N 30 . 26973 HEC 31 . SING CBA HBA1 no N 31 . 26973 HEC 32 . SING CBA HBA2 no N 32 . 26973 HEC 33 . DOUB CGA O1A no N 33 . 26973 HEC 34 . SING CGA O2A no N 34 . 26973 HEC 35 . SING O2A H2A no N 35 . 26973 HEC 36 . SING NB C1B yes N 36 . 26973 HEC 37 . SING NB C4B yes N 37 . 26973 HEC 38 . DOUB C1B C2B yes N 38 . 26973 HEC 39 . SING C2B C3B yes N 39 . 26973 HEC 40 . SING C2B CMB no N 40 . 26973 HEC 41 . SING C3B C4B yes N 41 . 26973 HEC 42 . DOUB C3B CAB no E 42 . 26973 HEC 43 . SING CMB HMB1 no N 43 . 26973 HEC 44 . SING CMB HMB2 no N 44 . 26973 HEC 45 . SING CMB HMB3 no N 45 . 26973 HEC 46 . SING CAB CBB no N 46 . 26973 HEC 47 . SING CAB HAB no N 47 . 26973 HEC 48 . SING CBB HBB1 no N 48 . 26973 HEC 49 . SING CBB HBB2 no N 49 . 26973 HEC 50 . SING CBB HBB3 no N 50 . 26973 HEC 51 . SING NC C1C yes N 51 . 26973 HEC 52 . SING NC C4C yes N 52 . 26973 HEC 53 . DOUB C1C C2C yes N 53 . 26973 HEC 54 . SING C2C C3C yes N 54 . 26973 HEC 55 . SING C2C CMC no N 55 . 26973 HEC 56 . SING C3C C4C yes N 56 . 26973 HEC 57 . DOUB C3C CAC no E 57 . 26973 HEC 58 . SING CMC HMC1 no N 58 . 26973 HEC 59 . SING CMC HMC2 no N 59 . 26973 HEC 60 . SING CMC HMC3 no N 60 . 26973 HEC 61 . SING CAC CBC no N 61 . 26973 HEC 62 . SING CAC HAC no N 62 . 26973 HEC 63 . SING CBC HBC1 no N 63 . 26973 HEC 64 . SING CBC HBC2 no N 64 . 26973 HEC 65 . SING CBC HBC3 no N 65 . 26973 HEC 66 . SING ND C1D yes N 66 . 26973 HEC 67 . SING ND C4D yes N 67 . 26973 HEC 68 . DOUB C1D C2D yes N 68 . 26973 HEC 69 . SING C2D C3D yes N 69 . 26973 HEC 70 . SING C2D CMD no N 70 . 26973 HEC 71 . DOUB C3D C4D yes N 71 . 26973 HEC 72 . SING C3D CAD no N 72 . 26973 HEC 73 . SING CMD HMD1 no N 73 . 26973 HEC 74 . SING CMD HMD2 no N 74 . 26973 HEC 75 . SING CMD HMD3 no N 75 . 26973 HEC 76 . SING CAD CBD no N 76 . 26973 HEC 77 . SING CAD HAD1 no N 77 . 26973 HEC 78 . SING CAD HAD2 no N 78 . 26973 HEC 79 . SING CBD CGD no N 79 . 26973 HEC 80 . SING CBD HBD1 no N 80 . 26973 HEC 81 . SING CBD HBD2 no N 81 . 26973 HEC 82 . DOUB CGD O1D no N 82 . 26973 HEC 83 . SING CGD O2D no N 83 . 26973 HEC 84 . SING O2D H2D no N 84 . 26973 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_DMSO_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode DMSO_Sample_1 _Sample.Entry_ID 26973 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Ferric hcyt c was prepared by the addition of 1.5-fold excess of K3[Fe(CN)6] (Sigma) followed by removal of the excess K3[Fe(CN)6] and K4[Fe(CN)6] and desalted into 20 mM sodium phosphate pH 7 using a PD-column (GE-Healthcare). Samples were then concentrated using 5 kDa cut-off concentrators, acid-quenched with 0.3 % v/v trifluoracetic acid (TFA) (Acros Chemicals), flash frozen, freeze-dried overnight and stored at -20 oC." ; _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 HCC '[U-99% 15N]' . . 1 $HCC . . 1 . . mM . . . . 26973 1 2 DMSO 'natural abundance' . . . . . . 100 . . '% v/v' . . . . 26973 1 3 TFA 'natural abundance' . . . . . . 0.2 . . '% v/v' . . . . 26973 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 26973 1 stop_ save_ ####################### # Sample conditions # ####################### save_DMSO_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode DMSO_conditions_1 _Sample_condition_list.Entry_ID 26973 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 26973 1 pH 2.5 0.5 pH 26973 1 pressure 1 . atm 26973 1 temperature 308 . K 26973 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26973 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26973 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26973 1 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 26973 _Software.ID 2 _Software.Type . _Software.Name CCPN_Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Vraken et al. 2005' . http://www.ccpn.ac.uk/v2-software/software/analysis 26973 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26973 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26973 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26973 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26973 3 processing 26973 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26973 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26973 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26973 4 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 26973 _Software.ID 5 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26973 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26973 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26973 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '5 mm HCN inverse triple resonance z-axis gradient probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26973 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 '5 mm HCN inverse triple resonance z-axis gradient probe' . . 26973 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 26973 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $DMSO_Sample_1 isotropic . . 1 $DMSO_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26973 1 2 '3D HNCACB' no . . . . . . . . . . 1 $DMSO_Sample_1 isotropic . . 1 $DMSO_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26973 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $DMSO_Sample_1 isotropic . . 1 $DMSO_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26973 1 4 '3D HNCO' no . . . . . . . . . . 1 $DMSO_Sample_1 isotropic . . 1 $DMSO_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26973 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $DMSO_Sample_1 isotropic . . 1 $DMSO_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26973 1 6 '3D HNN' no . . . . . . . . . . 1 $DMSO_Sample_1 isotropic . . 1 $DMSO_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26973 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26973 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water carbon . . . . ppm 4.7 internal indirect 0.251449530 . . . . . 26973 1 H 1 water protons . . . . ppm 4.7 internal direct 1.00 . . . . . 26973 1 N 15 water nitrogen . . . . ppm 4.7 internal indirect 0.101329118 . . . . . 26973 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26973 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $DMSO_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26973 1 2 '3D HNCACB' . . . 26973 1 3 '3D CBCA(CO)NH' . . . 26973 1 4 '3D HNCO' . . . 26973 1 5 '3D HN(CA)CO' . . . 26973 1 6 '3D HNN' . . . 26973 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.Ambiguity_set_ID _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 GLY C C 13 166.267 0.002 . 1 . . . . . 1 G C . 26973 1 2 . 1 1 1 1 GLY CA C 13 40.563 0.071 . 1 . . . . . 1 G CA . 26973 1 3 . 1 1 2 2 ASP H H 1 8.673 0.003 . 1 . . . . . 2 D H . 26973 1 4 . 1 1 2 2 ASP C C 13 170.748 0.007 . 1 . . . . . 2 D C . 26973 1 5 . 1 1 2 2 ASP CA C 13 50.051 0.103 . 1 . . . . . 2 D CA . 26973 1 6 . 1 1 2 2 ASP CB C 13 36.874 0.076 . 1 . . . . . 2 D CB . 26973 1 7 . 1 1 2 2 ASP N N 15 118.712 0.023 . 1 . . . . . 2 D N . 26973 1 8 . 1 1 3 3 VAL H H 1 7.937 0.004 . 1 . . . . . 3 V H . 26973 1 9 . 1 1 3 3 VAL C C 13 171.294 0.023 . 1 . . . . . 3 V C . 26973 1 10 . 1 1 3 3 VAL CA C 13 58.419 0.091 . 1 . . . . . 3 V CA . 26973 1 11 . 1 1 3 3 VAL CB C 13 30.703 0.004 . 1 . . . . . 3 V CB . 26973 1 12 . 1 1 3 3 VAL N N 15 114.994 0.027 . 1 . . . . . 3 V N . 26973 1 13 . 1 1 4 4 GLU H H 1 7.984 0.005 . 1 . . . . . 4 E H . 26973 1 14 . 1 1 4 4 GLU C C 13 171.491 0.000 . 1 . . . . . 4 E C . 26973 1 15 . 1 1 4 4 GLU CA C 13 52.566 0.075 . 1 . . . . . 4 E CA . 26973 1 16 . 1 1 4 4 GLU CB C 13 27.746 0.170 . 1 . . . . . 4 E CB . 26973 1 17 . 1 1 4 4 GLU N N 15 119.746 0.022 . 1 . . . . . 4 E N . 26973 1 18 . 1 1 5 5 LYS H H 1 7.858 0.003 . 1 . . . . . 5 K H . 26973 1 19 . 1 1 5 5 LYS C C 13 176.1 0.000 . 1 . . . . . 5 K C . 26973 1 20 . 1 1 5 5 LYS CA C 13 52.363 0.168 . 1 . . . . . 5 K CA . 26973 1 21 . 1 1 5 5 LYS CB C 13 31.444 0.025 . 1 . . . . . 5 K CB . 26973 1 22 . 1 1 5 5 LYS N N 15 117.214 0.075 . 1 . . . . . 5 K N . 26973 1 23 . 1 1 6 6 GLY H H 1 8.692 0.003 . 1 . . . . . 6 G H . 26973 1 24 . 1 1 6 6 GLY C C 13 168.644 0.000 . 1 . . . . . 6 G C . 26973 1 25 . 1 1 6 6 GLY CA C 13 42.149 0.000 . 1 . . . . . 6 G CA . 26973 1 26 . 1 1 6 6 GLY N N 15 108.770 0.033 . 1 . . . . . 6 G N . 26973 1 27 . 1 1 7 7 LYS C C 13 172.015 0.000 . 1 . . . . . 7 K C . 26973 1 28 . 1 1 7 7 LYS CA C 13 52.799 0.000 . 1 . . . . . 7 K CA . 26973 1 29 . 1 1 7 7 LYS CB C 13 32.224 0.000 . 1 . . . . . 7 K CB . 26973 1 30 . 1 1 8 8 LYS H H 1 8.123 0.013 . 1 . . . . . 8 K H . 26973 1 31 . 1 1 8 8 LYS C C 13 171.726 0.012 . 1 . . . . . 8 K C . 26973 1 32 . 1 1 8 8 LYS CA C 13 52.871 0.103 . 1 . . . . . 8 K CA . 26973 1 33 . 1 1 8 8 LYS CB C 13 31.575 0.079 . 1 . . . . . 8 K CB . 26973 1 34 . 1 1 8 8 LYS N N 15 119.021 0.074 . 1 . . . . . 8 K N . 26973 1 35 . 1 1 9 9 ILE H H 1 7.731 0.006 . 1 . . . . . 9 I H . 26973 1 36 . 1 1 9 9 ILE C C 13 171.414 0.072 . 1 . . . . . 9 I C . 26973 1 37 . 1 1 9 9 ILE CA C 13 57.183 0.045 . 1 . . . . . 9 I CA . 26973 1 38 . 1 1 9 9 ILE CB C 13 37.463 0.020 . 1 . . . . . 9 I CB . 26973 1 39 . 1 1 9 9 ILE N N 15 116.177 0.051 . 1 . . . . . 9 I N . 26973 1 40 . 1 1 10 10 PHE H H 1 8.190 0.003 . 1 . . . . . 10 F H . 26973 1 41 . 1 1 10 10 PHE C C 13 171.534 0.023 . 1 . . . . . 10 F C . 26973 1 42 . 1 1 10 10 PHE CA C 13 54.214 0.071 . 1 . . . . . 10 F CA . 26973 1 43 . 1 1 10 10 PHE CB C 13 38.042 0.013 . 1 . . . . . 10 F CB . 26973 1 44 . 1 1 10 10 PHE N N 15 120.323 0.046 . 1 . . . . . 10 F N . 26973 1 45 . 1 1 11 11 ILE H H 1 8.192 0.006 . 1 . . . . . 11 I H . 26973 1 46 . 1 1 11 11 ILE C C 13 172.027 0.000 . 1 . . . . . 11 I C . 26973 1 47 . 1 1 11 11 ILE CA C 13 57.763 0.046 . 1 . . . . . 11 I CA . 26973 1 48 . 1 1 11 11 ILE CB C 13 37.228 0.128 . 1 . . . . . 11 I CB . 26973 1 49 . 1 1 11 11 ILE N N 15 117.606 0.061 . 1 . . . . . 11 I N . 26973 1 50 . 1 1 12 12 MET H H 1 8.761 0.003 . 1 . . . . . 12 M H . 26973 1 51 . 1 1 12 12 MET C C 13 173.163 0.008 . 1 . . . . . 12 M C . 26973 1 52 . 1 1 12 12 MET CA C 13 53.838 0.104 . 1 . . . . . 12 M CA . 26973 1 53 . 1 1 12 12 MET CB C 13 34.188 0.047 . 1 . . . . . 12 M CB . 26973 1 54 . 1 1 12 12 MET N N 15 121.348 0.061 . 1 . . . . . 12 M N . 26973 1 55 . 1 1 13 13 LYS H H 1 9.493 0.005 . 1 . . . . . 13 K H . 26973 1 56 . 1 1 13 13 LYS C C 13 176.475 0.000 . 1 . . . . . 13 K C . 26973 1 57 . 1 1 13 13 LYS CA C 13 53.858 0.187 . 1 . . . . . 13 K CA . 26973 1 58 . 1 1 13 13 LYS CB C 13 31.546 0.088 . 1 . . . . . 13 K CB . 26973 1 59 . 1 1 13 13 LYS N N 15 119.472 0.048 . 1 . . . . . 13 K N . 26973 1 60 . 1 1 14 14 CYS H H 1 8.037 0.006 . 1 . . . . . 14 C H . 26973 1 61 . 1 1 14 14 CYS C C 13 172.247 0.026 . 1 . . . . . 14 C C . 26973 1 62 . 1 1 14 14 CYS CA C 13 53.060 0.076 . 1 . . . . . 14 C CA . 26973 1 63 . 1 1 14 14 CYS CB C 13 27.463 0.092 . 1 . . . . . 14 C CB . 26973 1 64 . 1 1 14 14 CYS N N 15 117.691 0.117 . 1 . . . . . 14 C N . 26973 1 65 . 1 1 15 15 SER H H 1 8.006 0.002 . 1 . . . . . 15 S H . 26973 1 66 . 1 1 15 15 SER C C 13 172.2 0.029 . 1 . . . . . 15 S C . 26973 1 67 . 1 1 15 15 SER CA C 13 54.654 0.104 . 1 . . . . . 15 S CA . 26973 1 68 . 1 1 15 15 SER CB C 13 61.032 0.071 . 1 . . . . . 15 S CB . 26973 1 69 . 1 1 15 15 SER N N 15 117.741 0.038 . 1 . . . . . 15 S N . 26973 1 70 . 1 1 16 16 GLN H H 1 8.621 0.003 . 1 . . . . . 16 Q H . 26973 1 71 . 1 1 16 16 GLN C C 13 171.212 0.000 . 1 . . . . . 16 Q C . 26973 1 72 . 1 1 16 16 GLN CA C 13 53.095 0.000 . 1 . . . . . 16 Q CA . 26973 1 73 . 1 1 16 16 GLN CB C 13 29.557 0.000 . 1 . . . . . 16 Q CB . 26973 1 74 . 1 1 16 16 GLN N N 15 120.716 0.082 . 1 . . . . . 16 Q N . 26973 1 75 . 1 1 17 17 CYS C C 13 171.827 0.000 . 1 . . . . . 17 C C . 26973 1 76 . 1 1 17 17 CYS CA C 13 57.736 0.039 . 1 . . . . . 17 C CA . 26973 1 77 . 1 1 17 17 CYS CB C 13 37.281 0.004 . 1 . . . . . 17 C CB . 26973 1 78 . 1 1 18 18 HIS H H 1 8.503 0.004 . 1 . . . . . 18 H H . 26973 1 79 . 1 1 18 18 HIS C C 13 172.192 0.000 . 1 . . . . . 18 H C . 26973 1 80 . 1 1 18 18 HIS CA C 13 53.014 0.000 . 1 . . . . . 18 H CA . 26973 1 81 . 1 1 18 18 HIS CB C 13 33.141 0.000 . 1 . . . . . 18 H CB . 26973 1 82 . 1 1 18 18 HIS N N 15 121.249 0.033 . 1 . . . . . 18 H N . 26973 1 83 . 1 1 19 19 THR C C 13 168.892 0.021 . 1 . . . . . 19 T C . 26973 1 84 . 1 1 19 19 THR CA C 13 56.963 0.000 . 1 . . . . . 19 T CA . 26973 1 85 . 1 1 19 19 THR CB C 13 65.824 0.105 . 1 . . . . . 19 T CB . 26973 1 86 . 1 1 20 20 VAL H H 1 6.705 0.004 . 1 . . . . . 20 V H . 26973 1 87 . 1 1 20 20 VAL C C 13 170.625 0.015 . 1 . . . . . 20 V C . 26973 1 88 . 1 1 20 20 VAL CA C 13 57.096 0.089 . 1 . . . . . 20 V CA . 26973 1 89 . 1 1 20 20 VAL CB C 13 29.990 0.015 . 1 . . . . . 20 V CB . 26973 1 90 . 1 1 20 20 VAL N N 15 115.239 0.036 . 1 . . . . . 20 V N . 26973 1 91 . 1 1 21 21 GLU H H 1 7.335 0.004 . 1 . . . . . 21 E H . 26973 1 92 . 1 1 21 21 GLU C C 13 171.027 0.007 . 1 . . . . . 21 E C . 26973 1 93 . 1 1 21 21 GLU CA C 13 51.977 0.078 . 1 . . . . . 21 E CA . 26973 1 94 . 1 1 21 21 GLU CB C 13 27.078 0.031 . 1 . . . . . 21 E CB . 26973 1 95 . 1 1 21 21 GLU N N 15 119.322 0.037 . 1 . . . . . 21 E N . 26973 1 96 . 1 1 22 22 LYS H H 1 7.543 0.003 . 1 . . . . . 22 K H . 26973 1 97 . 1 1 22 22 LYS C C 13 172.149 0.088 . 1 . . . . . 22 K C . 26973 1 98 . 1 1 22 22 LYS CA C 13 52.546 0.046 . 1 . . . . . 22 K CA . 26973 1 99 . 1 1 22 22 LYS CB C 13 31.783 0.139 . 1 . . . . . 22 K CB . 26973 1 100 . 1 1 22 22 LYS N N 15 118.347 0.077 . 1 . . . . . 22 K N . 26973 1 101 . 1 1 23 23 GLY H H 1 8.137 0.003 . 1 . . . . . 23 G H . 26973 1 102 . 1 1 23 23 GLY CA C 13 41.337 0.000 . 1 . . . . . 23 G CA . 26973 1 103 . 1 1 23 23 GLY N N 15 106.004 0.093 . 1 . . . . . 23 G N . 26973 1 104 . 1 1 24 24 GLY H H 1 7.926 0.001 . 1 . . . . . 24 G H . 26973 1 105 . 1 1 24 24 GLY C C 13 171.228 0.007 . 1 . . . . . 24 G C . 26973 1 106 . 1 1 24 24 GLY CA C 13 42.479 0.086 . 1 . . . . . 24 G CA . 26973 1 107 . 1 1 24 24 GLY N N 15 105.255 0.042 . 1 . . . . . 24 G N . 26973 1 108 . 1 1 25 25 LYS H H 1 8.163 0.012 . 1 . . . . . 25 K H . 26973 1 109 . 1 1 25 25 LYS C C 13 172.060 0.079 . 1 . . . . . 25 K C . 26973 1 110 . 1 1 25 25 LYS CA C 13 52.969 0.093 . 1 . . . . . 25 K CA . 26973 1 111 . 1 1 25 25 LYS CB C 13 31.614 0.042 . 1 . . . . . 25 K CB . 26973 1 112 . 1 1 25 25 LYS N N 15 117.695 0.100 . 1 . . . . . 25 K N . 26973 1 113 . 1 1 26 26 HIS H H 1 8.278 0.010 . 1 . . . . . 26 H H . 26973 1 114 . 1 1 26 26 HIS C C 13 170.208 0.026 . 1 . . . . . 26 H C . 26973 1 115 . 1 1 26 26 HIS CA C 13 51.948 0.032 . 1 . . . . . 26 H CA . 26973 1 116 . 1 1 26 26 HIS CB C 13 27.501 0.077 . 1 . . . . . 26 H CB . 26973 1 117 . 1 1 26 26 HIS N N 15 116.099 0.043 . 1 . . . . . 26 H N . 26973 1 118 . 1 1 27 27 LYS H H 1 8.083 0.009 . 1 . . . . . 27 K H . 26973 1 119 . 1 1 27 27 LYS C C 13 172.324 0.066 . 1 . . . . . 27 K C . 26973 1 120 . 1 1 27 27 LYS CA C 13 53.202 0.106 . 1 . . . . . 27 K CA . 26973 1 121 . 1 1 27 27 LYS CB C 13 31.667 0.030 . 1 . . . . . 27 K CB . 26973 1 122 . 1 1 27 27 LYS N N 15 118.795 0.057 . 1 . . . . . 27 K N . 26973 1 123 . 1 1 28 28 THR H H 1 7.980 0.004 . 1 . . . . . 28 T H . 26973 1 124 . 1 1 28 28 THR C C 13 170.472 0.012 . 1 . . . . . 28 T C . 26973 1 125 . 1 1 28 28 THR CA C 13 58.449 0.107 . 1 . . . . . 28 T CA . 26973 1 126 . 1 1 28 28 THR CB C 13 67.132 0.036 . 1 . . . . . 28 T CB . 26973 1 127 . 1 1 28 28 THR N N 15 111.797 0.046 . 1 . . . . . 28 T N . 26973 1 128 . 1 1 29 29 GLY H H 1 7.879 0.005 . 1 . . . . . 29 G H . 26973 1 129 . 1 1 29 29 GLY C C 13 169.6 0.000 . 1 . . . . . 29 G C . 26973 1 130 . 1 1 29 29 GLY CA C 13 41.988 0.000 . 1 . . . . . 29 G CA . 26973 1 131 . 1 1 29 29 GLY N N 15 105.924 0.050 . 1 . . . . . 29 G N . 26973 1 132 . 1 1 30 30 PRO C C 13 172.023 0.000 . 1 . . . . . 30 P C . 26973 1 133 . 1 1 30 30 PRO CA C 13 59.825 0.077 . 1 . . . . . 30 P CA . 26973 1 134 . 1 1 30 30 PRO CB C 13 29.693 0.014 . 1 . . . . . 30 P CB . 26973 1 135 . 1 1 31 31 ASN H H 1 8.224 0.003 . 1 . . . . . 31 N H . 26973 1 136 . 1 1 31 31 ASN C C 13 171.639 0.007 . 1 . . . . . 31 N C . 26973 1 137 . 1 1 31 31 ASN CA C 13 50.147 0.039 . 1 . . . . . 31 N CA . 26973 1 138 . 1 1 31 31 ASN CB C 13 37.241 0.033 . 1 . . . . . 31 N CB . 26973 1 139 . 1 1 31 31 ASN N N 15 116.512 0.025 . 1 . . . . . 31 N N . 26973 1 140 . 1 1 32 32 LEU H H 1 7.903 0.003 . 1 . . . . . 32 L H . 26973 1 141 . 1 1 32 32 LEU C C 13 172.770 0.028 . 1 . . . . . 32 L C . 26973 1 142 . 1 1 32 32 LEU CA C 13 51.861 0.048 . 1 . . . . . 32 L CA . 26973 1 143 . 1 1 32 32 LEU CB C 13 40.502 0.072 . 1 . . . . . 32 L CB . 26973 1 144 . 1 1 32 32 LEU N N 15 119.224 0.028 . 1 . . . . . 32 L N . 26973 1 145 . 1 1 33 33 HIS H H 1 8.166 0.003 . 1 . . . . . 33 H H . 26973 1 146 . 1 1 33 33 HIS C C 13 170.667 0.007 . 1 . . . . . 33 H C . 26973 1 147 . 1 1 33 33 HIS CA C 13 52.585 0.101 . 1 . . . . . 33 H CA . 26973 1 148 . 1 1 33 33 HIS CB C 13 27.102 0.042 . 1 . . . . . 33 H CB . 26973 1 149 . 1 1 33 33 HIS N N 15 114.852 0.043 . 1 . . . . . 33 H N . 26973 1 150 . 1 1 34 34 GLY H H 1 8.070 0.004 . 1 . . . . . 34 G H . 26973 1 151 . 1 1 34 34 GLY C C 13 169.107 0.007 . 1 . . . . . 34 G C . 26973 1 152 . 1 1 34 34 GLY CA C 13 42.599 0.067 . 1 . . . . . 34 G CA . 26973 1 153 . 1 1 34 34 GLY N N 15 105.800 0.021 . 1 . . . . . 34 G N . 26973 1 154 . 1 1 35 35 LEU H H 1 7.909 0.003 . 1 . . . . . 35 L H . 26973 1 155 . 1 1 35 35 LEU C C 13 172.218 0.024 . 1 . . . . . 35 L C . 26973 1 156 . 1 1 35 35 LEU CA C 13 52.630 0.146 . 1 . . . . . 35 L CA . 26973 1 157 . 1 1 35 35 LEU CB C 13 41.271 0.077 . 1 . . . . . 35 L CB . 26973 1 158 . 1 1 35 35 LEU N N 15 118.502 0.049 . 1 . . . . . 35 L N . 26973 1 159 . 1 1 36 36 PHE H H 1 7.982 0.003 . 1 . . . . . 36 F H . 26973 1 160 . 1 1 36 36 PHE C C 13 171.769 0.007 . 1 . . . . . 36 F C . 26973 1 161 . 1 1 36 36 PHE CA C 13 54.329 0.091 . 1 . . . . . 36 F CA . 26973 1 162 . 1 1 36 36 PHE CB C 13 37.890 0.067 . 1 . . . . . 36 F CB . 26973 1 163 . 1 1 36 36 PHE N N 15 116.699 0.051 . 1 . . . . . 36 F N . 26973 1 164 . 1 1 37 37 GLY H H 1 8.143 0.005 . 1 . . . . . 37 G H . 26973 1 165 . 1 1 37 37 GLY C C 13 169.069 0.006 . 1 . . . . . 37 G C . 26973 1 166 . 1 1 37 37 GLY CA C 13 42.498 0.030 . 1 . . . . . 37 G CA . 26973 1 167 . 1 1 37 37 GLY N N 15 105.806 0.037 . 1 . . . . . 37 G N . 26973 1 168 . 1 1 38 38 ARG H H 1 7.970 0.008 . 1 . . . . . 38 R H . 26973 1 169 . 1 1 38 38 ARG C C 13 171.697 0.115 . 1 . . . . . 38 R C . 26973 1 170 . 1 1 38 38 ARG CA C 13 52.673 0.073 . 1 . . . . . 38 R CA . 26973 1 171 . 1 1 38 38 ARG CB C 13 29.971 0.084 . 1 . . . . . 38 R CB . 26973 1 172 . 1 1 38 38 ARG N N 15 117.342 0.042 . 1 . . . . . 38 R N . 26973 1 173 . 1 1 39 39 LYS H H 1 8.158 0.006 . 1 . . . . . 39 K H . 26973 1 174 . 1 1 39 39 LYS C C 13 172.187 0.009 . 1 . . . . . 39 K C . 26973 1 175 . 1 1 39 39 LYS CA C 13 52.947 0.097 . 1 . . . . . 39 K CA . 26973 1 176 . 1 1 39 39 LYS CB C 13 31.406 0.015 . 1 . . . . . 39 K CB . 26973 1 177 . 1 1 39 39 LYS N N 15 119.156 0.051 . 1 . . . . . 39 K N . 26973 1 178 . 1 1 40 40 THR H H 1 7.738 0.003 . 1 . . . . . 40 T H . 26973 1 179 . 1 1 40 40 THR C C 13 170.845 0.008 . 1 . . . . . 40 T C . 26973 1 180 . 1 1 40 40 THR CA C 13 58.866 0.057 . 1 . . . . . 40 T CA . 26973 1 181 . 1 1 40 40 THR CB C 13 67.059 0.055 . 1 . . . . . 40 T CB . 26973 1 182 . 1 1 40 40 THR N N 15 111.097 0.051 . 1 . . . . . 40 T N . 26973 1 183 . 1 1 41 41 GLY H H 1 8.037 0.003 . 1 . . . . . 41 G H . 26973 1 184 . 1 1 41 41 GLY C C 13 169.101 0.007 . 1 . . . . . 41 G C . 26973 1 185 . 1 1 41 41 GLY CA C 13 42.625 0.079 . 1 . . . . . 41 G CA . 26973 1 186 . 1 1 41 41 GLY N N 15 107.050 0.018 . 1 . . . . . 41 G N . 26973 1 187 . 1 1 42 42 GLN H H 1 7.907 0.003 . 1 . . . . . 42 Q H . 26973 1 188 . 1 1 42 42 GLN C C 13 171.143 0.009 . 1 . . . . . 42 Q C . 26973 1 189 . 1 1 42 42 GLN CA C 13 52.531 0.049 . 1 . . . . . 42 Q CA . 26973 1 190 . 1 1 42 42 GLN CB C 13 28.640 0.047 . 1 . . . . . 42 Q CB . 26973 1 191 . 1 1 42 42 GLN N N 15 116.833 0.041 . 1 . . . . . 42 Q N . 26973 1 192 . 1 1 43 43 ALA H H 1 8.148 0.003 . 1 . . . . . 43 A H . 26973 1 193 . 1 1 43 43 ALA C C 13 173.099 0.000 . 1 . . . . . 43 A C . 26973 1 194 . 1 1 43 43 ALA CA C 13 46.840 0.000 . 1 . . . . . 43 A CA . 26973 1 195 . 1 1 43 43 ALA CB C 13 17.257 0.000 . 1 . . . . . 43 A CB . 26973 1 196 . 1 1 43 43 ALA N N 15 122.215 0.054 . 1 . . . . . 43 A N . 26973 1 197 . 1 1 44 44 PRO C C 13 172.376 0.010 . 1 . . . . . 44 P C . 26973 1 198 . 1 1 44 44 PRO CA C 13 60.150 0.058 . 1 . . . . . 44 P CA . 26973 1 199 . 1 1 44 44 PRO CB C 13 29.552 0.009 . 1 . . . . . 44 P CB . 26973 1 200 . 1 1 45 45 GLY H H 1 7.982 0.004 . 1 . . . . . 45 G H . 26973 1 201 . 1 1 45 45 GLY C C 13 168.955 0.004 . 1 . . . . . 45 G C . 26973 1 202 . 1 1 45 45 GLY CA C 13 42.460 0.046 . 1 . . . . . 45 G CA . 26973 1 203 . 1 1 45 45 GLY N N 15 104.206 0.017 . 1 . . . . . 45 G N . 26973 1 204 . 1 1 46 46 TYR H H 1 7.795 0.003 . 1 . . . . . 46 Y H . 26973 1 205 . 1 1 46 46 TYR C C 13 171.805 0.016 . 1 . . . . . 46 Y C . 26973 1 206 . 1 1 46 46 TYR CA C 13 54.482 0.036 . 1 . . . . . 46 Y CA . 26973 1 207 . 1 1 46 46 TYR CB C 13 37.350 0.040 . 1 . . . . . 46 Y CB . 26973 1 208 . 1 1 46 46 TYR N N 15 115.947 0.043 . 1 . . . . . 46 Y N . 26973 1 209 . 1 1 47 47 SER H H 1 8.080 0.003 . 1 . . . . . 47 S H . 26973 1 210 . 1 1 47 47 SER C C 13 170.377 0.000 . 1 . . . . . 47 S C . 26973 1 211 . 1 1 47 47 SER CA C 13 55.584 0.059 . 1 . . . . . 47 S CA . 26973 1 212 . 1 1 47 47 SER CB C 13 62.207 0.073 . 1 . . . . . 47 S CB . 26973 1 213 . 1 1 47 47 SER N N 15 113.455 0.043 . 1 . . . . . 47 S N . 26973 1 214 . 1 1 48 48 TYR H H 1 7.885 0.002 . 1 . . . . . 48 Y H . 26973 1 215 . 1 1 48 48 TYR C C 13 171.581 0.006 . 1 . . . . . 48 Y C . 26973 1 216 . 1 1 48 48 TYR CA C 13 54.849 0.045 . 1 . . . . . 48 Y CA . 26973 1 217 . 1 1 48 48 TYR CB C 13 36.840 0.082 . 1 . . . . . 48 Y CB . 26973 1 218 . 1 1 48 48 TYR N N 15 118.168 0.066 . 1 . . . . . 48 Y N . 26973 1 219 . 1 1 49 49 THR H H 1 7.868 0.003 . 1 . . . . . 49 T H . 26973 1 220 . 1 1 49 49 THR C C 13 170.114 0.110 . 1 . . . . . 49 T C . 26973 1 221 . 1 1 49 49 THR CA C 13 58.531 0.082 . 1 . . . . . 49 T CA . 26973 1 222 . 1 1 49 49 THR CB C 13 67.111 0.037 . 1 . . . . . 49 T CB . 26973 1 223 . 1 1 49 49 THR N N 15 111.047 0.084 . 1 . . . . . 49 T N . 26973 1 224 . 1 1 50 50 ALA H H 1 7.948 0.003 . 1 . . . . . 50 A H . 26973 1 225 . 1 1 50 50 ALA C C 13 172.663 0.035 . 1 . . . . . 50 A C . 26973 1 226 . 1 1 50 50 ALA CA C 13 48.844 0.098 . 1 . . . . . 50 A CA . 26973 1 227 . 1 1 50 50 ALA CB C 13 18.239 0.033 . 1 . . . . . 50 A CB . 26973 1 228 . 1 1 50 50 ALA N N 15 122.240 0.025 . 1 . . . . . 50 A N . 26973 1 229 . 1 1 51 51 ALA H H 1 7.978 0.003 . 1 . . . . . 51 A H . 26973 1 230 . 1 1 51 51 ALA C C 13 172.728 0.006 . 1 . . . . . 51 A C . 26973 1 231 . 1 1 51 51 ALA CA C 13 48.881 0.112 . 1 . . . . . 51 A CA . 26973 1 232 . 1 1 51 51 ALA CB C 13 18.188 0.013 . 1 . . . . . 51 A CB . 26973 1 233 . 1 1 51 51 ALA N N 15 119.299 0.026 . 1 . . . . . 51 A N . 26973 1 234 . 1 1 52 52 ASN H H 1 8.009 0.003 . 1 . . . . . 52 N H . 26973 1 235 . 1 1 52 52 ASN C C 13 171.529 0.051 . 1 . . . . . 52 N C . 26973 1 236 . 1 1 52 52 ASN CA C 13 50.205 0.092 . 1 . . . . . 52 N CA . 26973 1 237 . 1 1 52 52 ASN CB C 13 37.256 0.047 . 1 . . . . . 52 N CB . 26973 1 238 . 1 1 52 52 ASN N N 15 115.505 0.022 . 1 . . . . . 52 N N . 26973 1 239 . 1 1 53 53 LYS H H 1 7.885 0.006 . 1 . . . . . 53 K H . 26973 1 240 . 1 1 53 53 LYS C C 13 171.914 0.036 . 1 . . . . . 53 K C . 26973 1 241 . 1 1 53 53 LYS CA C 13 53.002 0.088 . 1 . . . . . 53 K CA . 26973 1 242 . 1 1 53 53 LYS CB C 13 31.309 0.019 . 1 . . . . . 53 K CB . 26973 1 243 . 1 1 53 53 LYS N N 15 117.394 0.069 . 1 . . . . . 53 K N . 26973 1 244 . 1 1 54 54 ASN H H 1 8.073 0.003 . 1 . . . . . 54 N H . 26973 1 245 . 1 1 54 54 ASN C C 13 171.432 0.029 . 1 . . . . . 54 N C . 26973 1 246 . 1 1 54 54 ASN CA C 13 50.592 0.082 . 1 . . . . . 54 N CA . 26973 1 247 . 1 1 54 54 ASN CB C 13 37.236 0.072 . 1 . . . . . 54 N CB . 26973 1 248 . 1 1 54 54 ASN N N 15 116.784 0.063 . 1 . . . . . 54 N N . 26973 1 249 . 1 1 55 55 LYS H H 1 7.861 0.005 . 1 . . . . . 55 K H . 26973 1 250 . 1 1 55 55 LYS C C 13 172.193 0.017 . 1 . . . . . 55 K C . 26973 1 251 . 1 1 55 55 LYS CA C 13 53.073 0.017 . 1 . . . . . 55 K CA . 26973 1 252 . 1 1 55 55 LYS CB C 13 31.368 0.016 . 1 . . . . . 55 K CB . 26973 1 253 . 1 1 55 55 LYS N N 15 117.353 0.070 . 1 . . . . . 55 K N . 26973 1 254 . 1 1 56 56 GLY H H 1 8.110 0.002 . 1 . . . . . 56 G H . 26973 1 255 . 1 1 56 56 GLY C C 13 168.908 0.010 . 1 . . . . . 56 G C . 26973 1 256 . 1 1 56 56 GLY CA C 13 42.714 0.047 . 1 . . . . . 56 G CA . 26973 1 257 . 1 1 56 56 GLY N N 15 105.250 0.058 . 1 . . . . . 56 G N . 26973 1 258 . 1 1 57 57 ILE H H 1 7.640 0.003 . 1 . . . . . 57 I H . 26973 1 259 . 1 1 57 57 ILE C C 13 171.304 0.007 . 1 . . . . . 57 I C . 26973 1 260 . 1 1 57 57 ILE CA C 13 57.238 0.059 . 1 . . . . . 57 I CA . 26973 1 261 . 1 1 57 57 ILE CB C 13 37.194 0.069 . 1 . . . . . 57 I CB . 26973 1 262 . 1 1 57 57 ILE N N 15 115.495 0.032 . 1 . . . . . 57 I N . 26973 1 263 . 1 1 58 58 ILE H H 1 7.814 0.003 . 1 . . . . . 58 I H . 26973 1 264 . 1 1 58 58 ILE C C 13 171.315 0.004 . 1 . . . . . 58 I C . 26973 1 265 . 1 1 58 58 ILE CA C 13 57.603 0.123 . 1 . . . . . 58 I CA . 26973 1 266 . 1 1 58 58 ILE CB C 13 36.887 0.021 . 1 . . . . . 58 I CB . 26973 1 267 . 1 1 58 58 ILE N N 15 119.551 0.026 . 1 . . . . . 58 I N . 26973 1 268 . 1 1 59 59 TRP H H 1 7.911 0.003 . 1 . . . . . 59 W H . 26973 1 269 . 1 1 59 59 TRP HE1 H 1 10.738 0.000 . 1 . . . . . 59 W HE1 . 26973 1 270 . 1 1 59 59 TRP C C 13 172.062 0.017 . 1 . . . . . 59 W C . 26973 1 271 . 1 1 59 59 TRP CA C 13 53.972 0.055 . 1 . . . . . 59 W CA . 26973 1 272 . 1 1 59 59 TRP CB C 13 28.218 0.009 . 1 . . . . . 59 W CB . 26973 1 273 . 1 1 59 59 TRP N N 15 121.532 0.048 . 1 . . . . . 59 W N . 26973 1 274 . 1 1 59 59 TRP NE1 N 15 131.023 0.000 . 1 . . . . . 59 W NE1 . 26973 1 275 . 1 1 60 60 GLY H H 1 8.063 0.003 . 1 . . . . . 60 G H . 26973 1 276 . 1 1 60 60 GLY C C 13 169.262 0.008 . 1 . . . . . 60 G C . 26973 1 277 . 1 1 60 60 GLY CA C 13 42.634 0.035 . 1 . . . . . 60 G CA . 26973 1 278 . 1 1 60 60 GLY N N 15 106.402 0.042 . 1 . . . . . 60 G N . 26973 1 279 . 1 1 61 61 GLU H H 1 7.976 0.003 . 1 . . . . . 61 E H . 26973 1 280 . 1 1 61 61 GLU C C 13 171.742 0.009 . 1 . . . . . 61 E C . 26973 1 281 . 1 1 61 61 GLU CA C 13 52.548 0.113 . 1 . . . . . 61 E CA . 26973 1 282 . 1 1 61 61 GLU CB C 13 27.961 0.028 . 1 . . . . . 61 E CB . 26973 1 283 . 1 1 61 61 GLU N N 15 116.461 0.033 . 1 . . . . . 61 E N . 26973 1 284 . 1 1 62 62 ASP H H 1 8.310 0.003 . 1 . . . . . 62 D H . 26973 1 285 . 1 1 62 62 ASP C C 13 171.193 0.005 . 1 . . . . . 62 D C . 26973 1 286 . 1 1 62 62 ASP CA C 13 50.096 0.048 . 1 . . . . . 62 D CA . 26973 1 287 . 1 1 62 62 ASP CB C 13 36.081 0.019 . 1 . . . . . 62 D CB . 26973 1 288 . 1 1 62 62 ASP N N 15 118.075 0.033 . 1 . . . . . 62 D N . 26973 1 289 . 1 1 63 63 THR H H 1 7.625 0.003 . 1 . . . . . 63 T H . 26973 1 290 . 1 1 63 63 THR C C 13 170.333 0.020 . 1 . . . . . 63 T C . 26973 1 291 . 1 1 63 63 THR CA C 13 58.888 0.080 . 1 . . . . . 63 T CA . 26973 1 292 . 1 1 63 63 THR CB C 13 66.832 0.034 . 1 . . . . . 63 T CB . 26973 1 293 . 1 1 63 63 THR N N 15 111.048 0.034 . 1 . . . . . 63 T N . 26973 1 294 . 1 1 64 64 LEU H H 1 7.790 0.003 . 1 . . . . . 64 L H . 26973 1 295 . 1 1 64 64 LEU C C 13 172.737 0.009 . 1 . . . . . 64 L C . 26973 1 296 . 1 1 64 64 LEU CA C 13 51.977 0.070 . 1 . . . . . 64 L CA . 26973 1 297 . 1 1 64 64 LEU CB C 13 40.829 0.106 . 1 . . . . . 64 L CB . 26973 1 298 . 1 1 64 64 LEU N N 15 119.686 0.026 . 1 . . . . . 64 L N . 26973 1 299 . 1 1 65 65 MET H H 1 7.956 0.006 . 1 . . . . . 65 M H . 26973 1 300 . 1 1 65 65 MET C C 13 172.119 0.086 . 1 . . . . . 65 M C . 26973 1 301 . 1 1 65 65 MET CB C 13 31.889 0.008 . 1 . . . . . 65 M CB . 26973 1 302 . 1 1 65 65 MET N N 15 117.356 0.043 . 1 . . . . . 65 M N . 26973 1 303 . 1 1 67 67 TYR CA C 13 51.749 0.145 . 1 . . . . . 67 Y CA . 26973 1 304 . 1 1 67 67 TYR CB C 13 40.490 0.000 . 1 . . . . . 67 Y CB . 26973 1 305 . 1 1 68 68 LEU H H 1 8.193 0.004 . 1 . . . . . 68 L H . 26973 1 306 . 1 1 68 68 LEU C C 13 171.464 0.107 . 1 . . . . . 68 L C . 26973 1 307 . 1 1 68 68 LEU CA C 13 50.269 0.063 . 1 . . . . . 68 L CA . 26973 1 308 . 1 1 68 68 LEU CB C 13 40.501 0.033 . 1 . . . . . 68 L CB . 26973 1 309 . 1 1 68 68 LEU N N 15 114.921 0.029 . 1 . . . . . 68 L N . 26973 1 310 . 1 1 69 69 GLU H H 1 8.048 0.005 . 1 . . . . . 69 E H . 26973 1 311 . 1 1 69 69 GLU C C 13 171.556 0.077 . 1 . . . . . 69 E C . 26973 1 312 . 1 1 69 69 GLU CA C 13 59.139 0.073 . 1 . . . . . 69 E CA . 26973 1 313 . 1 1 69 69 GLU CB C 13 32.275 0.013 . 1 . . . . . 69 E CB . 26973 1 314 . 1 1 69 69 GLU N N 15 119.474 0.049 . 1 . . . . . 69 E N . 26973 1 315 . 1 1 70 70 ASN H H 1 8.455 0.004 . 1 . . . . . 70 N H . 26973 1 316 . 1 1 70 70 ASN C C 13 176.117 0.000 . 1 . . . . . 70 N C . 26973 1 317 . 1 1 70 70 ASN CA C 13 50.118 0.000 . 1 . . . . . 70 N CA . 26973 1 318 . 1 1 70 70 ASN CB C 13 37.345 0.000 . 1 . . . . . 70 N CB . 26973 1 319 . 1 1 70 70 ASN N N 15 118.020 0.037 . 1 . . . . . 70 N N . 26973 1 320 . 1 1 71 71 PRO C C 13 172.068 0.133 . 1 . . . . . 71 P C . 26973 1 321 . 1 1 71 71 PRO CA C 13 60.317 0.042 . 1 . . . . . 71 P CA . 26973 1 322 . 1 1 71 71 PRO CB C 13 29.630 0.008 . 1 . . . . . 71 P CB . 26973 1 323 . 1 1 72 72 LYS H H 1 7.911 0.003 . 1 . . . . . 72 K H . 26973 1 324 . 1 1 72 72 LYS C C 13 171.982 0.153 . 1 . . . . . 72 K C . 26973 1 325 . 1 1 72 72 LYS CA C 13 52.959 0.129 . 1 . . . . . 72 K CA . 26973 1 326 . 1 1 72 72 LYS CB C 13 30.866 0.095 . 1 . . . . . 72 K CB . 26973 1 327 . 1 1 72 72 LYS N N 15 116.112 0.068 . 1 . . . . . 72 K N . 26973 1 328 . 1 1 73 73 LYS H H 1 7.649 0.005 . 1 . . . . . 73 K H . 26973 1 329 . 1 1 73 73 LYS C C 13 171.390 0.000 . 1 . . . . . 73 K C . 26973 1 330 . 1 1 73 73 LYS CA C 13 50.141 0.000 . 1 . . . . . 73 K CA . 26973 1 331 . 1 1 73 73 LYS CB C 13 31.658 0.000 . 1 . . . . . 73 K CB . 26973 1 332 . 1 1 73 73 LYS N N 15 116.445 0.028 . 1 . . . . . 73 K N . 26973 1 333 . 1 1 76 76 PRO C C 13 172.6 0.000 . 1 . . . . . 76 P C . 26973 1 334 . 1 1 76 76 PRO CA C 13 59.928 0.107 . 1 . . . . . 76 P CA . 26973 1 335 . 1 1 76 76 PRO CB C 13 29.798 0.033 . 1 . . . . . 76 P CB . 26973 1 336 . 1 1 77 77 GLY H H 1 8.206 0.004 . 1 . . . . . 77 G H . 26973 1 337 . 1 1 77 77 GLY C C 13 169.701 0.008 . 1 . . . . . 77 G C . 26973 1 338 . 1 1 77 77 GLY CA C 13 42.806 0.036 . 1 . . . . . 77 G CA . 26973 1 339 . 1 1 77 77 GLY N N 15 105.068 0.025 . 1 . . . . . 77 G N . 26973 1 340 . 1 1 78 78 THR H H 1 7.632 0.003 . 1 . . . . . 78 T H . 26973 1 341 . 1 1 78 78 THR C C 13 170.451 0.016 . 1 . . . . . 78 T C . 26973 1 342 . 1 1 78 78 THR CA C 13 58.899 0.030 . 1 . . . . . 78 T CA . 26973 1 343 . 1 1 78 78 THR CB C 13 67.075 0.091 . 1 . . . . . 78 T CB . 26973 1 344 . 1 1 78 78 THR N N 15 110.456 0.037 . 1 . . . . . 78 T N . 26973 1 345 . 1 1 79 79 LYS H H 1 8.003 0.005 . 1 . . . . . 79 K H . 26973 1 346 . 1 1 79 79 LYS C C 13 172.252 0.000 . 1 . . . . . 79 K C . 26973 1 347 . 1 1 79 79 LYS CA C 13 55.204 0.000 . 1 . . . . . 79 K CA . 26973 1 348 . 1 1 79 79 LYS CB C 13 36.682 0.000 . 1 . . . . . 79 K CB . 26973 1 349 . 1 1 79 79 LYS N N 15 119.281 0.047 . 1 . . . . . 79 K N . 26973 1 350 . 1 1 80 80 MET C C 13 171.524 0.003 . 1 . . . . . 80 M C . 26973 1 351 . 1 1 80 80 MET CA C 13 52.776 0.054 . 1 . . . . . 80 M CA . 26973 1 352 . 1 1 80 80 MET CB C 13 31.758 0.046 . 1 . . . . . 80 M CB . 26973 1 353 . 1 1 81 81 ILE H H 1 7.700 0.004 . 1 . . . . . 81 I H . 26973 1 354 . 1 1 81 81 ILE CA C 13 57.781 0.045 . 1 . . . . . 81 I CA . 26973 1 355 . 1 1 81 81 ILE CB C 13 37.206 0.043 . 1 . . . . . 81 I CB . 26973 1 356 . 1 1 81 81 ILE N N 15 116.340 0.049 . 1 . . . . . 81 I N . 26973 1 357 . 1 1 82 82 PHE H H 1 8.069 0.003 . 1 . . . . . 82 F H . 26973 1 358 . 1 1 82 82 PHE CA C 13 54.456 0.075 . 1 . . . . . 82 F CA . 26973 1 359 . 1 1 82 82 PHE CB C 13 37.507 0.054 . 1 . . . . . 82 F CB . 26973 1 360 . 1 1 82 82 PHE N N 15 120.184 0.045 . 1 . . . . . 82 F N . 26973 1 361 . 1 1 83 83 VAL H H 1 7.871 0.006 . 1 . . . . . 83 V H . 26973 1 362 . 1 1 83 83 VAL C C 13 171.981 0.029 . 1 . . . . . 83 V C . 26973 1 363 . 1 1 83 83 VAL CA C 13 59.232 0.029 . 1 . . . . . 83 V CA . 26973 1 364 . 1 1 83 83 VAL CB C 13 30.633 0.072 . 1 . . . . . 83 V CB . 26973 1 365 . 1 1 83 83 VAL N N 15 116.096 0.066 . 1 . . . . . 83 V N . 26973 1 366 . 1 1 84 84 GLY H H 1 8.054 0.010 . 1 . . . . . 84 G H . 26973 1 367 . 1 1 84 84 GLY C C 13 169.752 0.032 . 1 . . . . . 84 G C . 26973 1 368 . 1 1 84 84 GLY CA C 13 42.915 0.094 . 1 . . . . . 84 G CA . 26973 1 369 . 1 1 84 84 GLY N N 15 108.228 0.058 . 1 . . . . . 84 G N . 26973 1 370 . 1 1 85 85 ILE H H 1 7.849 0.004 . 1 . . . . . 85 I H . 26973 1 371 . 1 1 85 85 ILE CA C 13 58.255 0.093 . 1 . . . . . 85 I CA . 26973 1 372 . 1 1 85 85 ILE CB C 13 36.855 0.115 . 1 . . . . . 85 I CB . 26973 1 373 . 1 1 85 85 ILE N N 15 116.603 0.064 . 1 . . . . . 85 I N . 26973 1 374 . 1 1 86 86 LYS H H 1 8.119 0.010 . 1 . . . . . 86 K H . 26973 1 375 . 1 1 86 86 LYS CA C 13 53.937 0.000 . 1 . . . . . 86 K CA . 26973 1 376 . 1 1 86 86 LYS CB C 13 31.103 0.000 . 1 . . . . . 86 K CB . 26973 1 377 . 1 1 86 86 LYS N N 15 121.386 0.041 . 1 . . . . . 86 K N . 26973 1 378 . 1 1 90 90 GLU CA C 13 53.092 0.004 . 1 . . . . . 90 E CA . 26973 1 379 . 1 1 90 90 GLU CB C 13 27.579 0.009 . 1 . . . . . 90 E CB . 26973 1 380 . 1 1 91 91 ARG H H 1 8.041 0.004 . 1 . . . . . 91 R H . 26973 1 381 . 1 1 91 91 ARG C C 13 172.110 0.019 . 1 . . . . . 91 R C . 26973 1 382 . 1 1 91 91 ARG CA C 13 53.521 0.103 . 1 . . . . . 91 R CA . 26973 1 383 . 1 1 91 91 ARG CB C 13 28.962 0.049 . 1 . . . . . 91 R CB . 26973 1 384 . 1 1 91 91 ARG N N 15 118.536 0.079 . 1 . . . . . 91 R N . 26973 1 385 . 1 1 92 92 ALA H H 1 8.047 0.004 . 1 . . . . . 92 A H . 26973 1 386 . 1 1 92 92 ALA C C 13 173.376 0.013 . 1 . . . . . 92 A C . 26973 1 387 . 1 1 92 92 ALA CA C 13 49.547 0.083 . 1 . . . . . 92 A CA . 26973 1 388 . 1 1 92 92 ALA CB C 13 18.144 0.028 . 1 . . . . . 92 A CB . 26973 1 389 . 1 1 92 92 ALA N N 15 120.824 0.028 . 1 . . . . . 92 A N . 26973 1 390 . 1 1 93 93 ASP H H 1 8.214 0.004 . 1 . . . . . 93 D H . 26973 1 391 . 1 1 93 93 ASP C C 13 171.532 0.031 . 1 . . . . . 93 D C . 26973 1 392 . 1 1 93 93 ASP CA C 13 50.474 0.211 . 1 . . . . . 93 D CA . 26973 1 393 . 1 1 93 93 ASP CB C 13 36.046 0.031 . 1 . . . . . 93 D CB . 26973 1 394 . 1 1 93 93 ASP N N 15 116.427 0.039 . 1 . . . . . 93 D N . 26973 1 395 . 1 1 94 94 LEU H H 1 7.820 0.004 . 1 . . . . . 94 L H . 26973 1 396 . 1 1 94 94 LEU C C 13 173.088 0.011 . 1 . . . . . 94 L C . 26973 1 397 . 1 1 94 94 LEU CA C 13 52.633 0.118 . 1 . . . . . 94 L CA . 26973 1 398 . 1 1 94 94 LEU CB C 13 40.867 0.102 . 1 . . . . . 94 L CB . 26973 1 399 . 1 1 94 94 LEU N N 15 118.520 0.061 . 1 . . . . . 94 L N . 26973 1 400 . 1 1 95 95 ILE H H 1 7.826 0.004 . 1 . . . . . 95 I H . 26973 1 401 . 1 1 95 95 ILE C C 13 171.752 0.001 . 1 . . . . . 95 I C . 26973 1 402 . 1 1 95 95 ILE CA C 13 58.435 0.121 . 1 . . . . . 95 I CA . 26973 1 403 . 1 1 95 95 ILE CB C 13 36.343 0.023 . 1 . . . . . 95 I CB . 26973 1 404 . 1 1 95 95 ILE N N 15 116.427 0.061 . 1 . . . . . 95 I N . 26973 1 405 . 1 1 96 96 ALA H H 1 7.890 0.003 . 1 . . . . . 96 A H . 26973 1 406 . 1 1 96 96 ALA C C 13 173.048 0.002 . 1 . . . . . 96 A C . 26973 1 407 . 1 1 96 96 ALA CA C 13 49.787 0.065 . 1 . . . . . 96 A CA . 26973 1 408 . 1 1 96 96 ALA CB C 13 17.989 0.042 . 1 . . . . . 96 A CB . 26973 1 409 . 1 1 96 96 ALA N N 15 122.355 0.039 . 1 . . . . . 96 A N . 26973 1 410 . 1 1 97 97 TYR H H 1 7.760 0.003 . 1 . . . . . 97 Y H . 26973 1 411 . 1 1 97 97 TYR C C 13 171.787 0.000 . 1 . . . . . 97 Y C . 26973 1 412 . 1 1 97 97 TYR CA C 13 55.487 0.088 . 1 . . . . . 97 Y CA . 26973 1 413 . 1 1 97 97 TYR CB C 13 36.790 0.046 . 1 . . . . . 97 Y CB . 26973 1 414 . 1 1 97 97 TYR N N 15 115.262 0.029 . 1 . . . . . 97 Y N . 26973 1 415 . 1 1 98 98 LEU H H 1 7.873 0.005 . 1 . . . . . 98 L H . 26973 1 416 . 1 1 98 98 LEU CA C 13 52.532 0.000 . 1 . . . . . 98 L CA . 26973 1 417 . 1 1 98 98 LEU CB C 13 40.752 0.000 . 1 . . . . . 98 L CB . 26973 1 418 . 1 1 98 98 LEU N N 15 118.096 0.076 . 1 . . . . . 98 L N . 26973 1 419 . 1 1 100 100 LYS H H 1 7.818 0.005 . 1 . . . . . 100 K H . 26973 1 420 . 1 1 100 100 LYS C C 13 171.887 0.035 . 1 . . . . . 100 K C . 26973 1 421 . 1 1 100 100 LYS CA C 13 53.037 0.008 . 1 . . . . . 100 K CA . 26973 1 422 . 1 1 100 100 LYS CB C 13 31.586 0.075 . 1 . . . . . 100 K CB . 26973 1 423 . 1 1 100 100 LYS N N 15 117.339 0.047 . 1 . . . . . 100 K N . 26973 1 424 . 1 1 101 101 ALA H H 1 8.005 0.003 . 1 . . . . . 101 A H . 26973 1 425 . 1 1 101 101 ALA C C 13 172.792 0.011 . 1 . . . . . 101 A C . 26973 1 426 . 1 1 101 101 ALA CA C 13 48.882 0.055 . 1 . . . . . 101 A CA . 26973 1 427 . 1 1 101 101 ALA CB C 13 18.098 0.033 . 1 . . . . . 101 A CB . 26973 1 428 . 1 1 101 101 ALA N N 15 120.858 0.057 . 1 . . . . . 101 A N . 26973 1 429 . 1 1 102 102 THR H H 1 7.621 0.003 . 1 . . . . . 102 T H . 26973 1 430 . 1 1 102 102 THR C C 13 176.075 0.005 . 1 . . . . . 102 T C . 26973 1 431 . 1 1 102 102 THR CA C 13 58.331 0.086 . 1 . . . . . 102 T CA . 26973 1 432 . 1 1 102 102 THR CB C 13 67.019 0.103 . 1 . . . . . 102 T CB . 26973 1 433 . 1 1 102 102 THR N N 15 108.930 0.020 . 1 . . . . . 102 T N . 26973 1 434 . 1 1 103 103 ASN H H 1 7.995 0.003 . 1 . . . . . 103 N H . 26973 1 435 . 1 1 103 103 ASN C C 13 171.391 0.030 . 1 . . . . . 103 N C . 26973 1 436 . 1 1 103 103 ASN CA C 13 49.993 0.111 . 1 . . . . . 103 N CA . 26973 1 437 . 1 1 103 103 ASN CB C 13 37.371 0.057 . 1 . . . . . 103 N CB . 26973 1 438 . 1 1 103 103 ASN N N 15 118.041 0.067 . 1 . . . . . 103 N N . 26973 1 439 . 1 1 104 104 GLU H H 1 7.882 0.003 . 1 . . . . . 104 E H . 26973 1 440 . 1 1 104 104 GLU C C 13 173.342 0.000 . 1 . . . . . 104 E C . 26973 1 441 . 1 1 104 104 GLU CA C 13 51.920 0.000 . 1 . . . . . 104 E CA . 26973 1 442 . 1 1 104 104 GLU CB C 13 26.808 0.000 . 1 . . . . . 104 E CB . 26973 1 443 . 1 1 104 104 GLU N N 15 115.579 0.051 . 1 . . . . . 104 E N . 26973 1 stop_ save_