data_15876 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15876 _Entry.Title ; Human LL-37 Structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-07-14 _Entry.Accession_date 2008-07-14 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'NMR Structure of human cathelicidin LL-37 in complex with detergent micelles' _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 Guangshun Wang . Dr. . 15876 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15876 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 15876 'Bacterial membrane targeting' . 15876 'Human cathelicidin' . 15876 'Human host defense peptide' . 15876 LL-37 . 15876 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15876 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 106 15876 '15N chemical shifts' 36 15876 '1H chemical shifts' 37 15876 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 3 . . 2010-06-02 2008-07-14 update BMRB 'edit assembly name' 15876 2 . . 2009-02-26 2008-07-14 update BMRB 'complete entry citation' 15876 1 . . 2008-10-08 2008-07-14 original author 'original release' 15876 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2FBS 'N-terminal fragment of LL-37' 15876 PDB 2FBU 'C-terminal fragment of LL-37' 15876 PDB 2K6O 'BMRB Entry Tracking System' 15876 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15876 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18818205 _Citation.Full_citation . _Citation.Title 'Structures of human host defense cathelicidin LL-37 and its smallest antimicrobial peptide KR-12 in lipid micelles' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 283 _Citation.Journal_issue 47 _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 32637 _Citation.Page_last 32643 _Citation.Year 2008 _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 Guangshun Wang . . . 15876 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15876 _Assembly.ID 1 _Assembly.Name LL-37 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _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 LL-37 1 $LL-37 A . yes native no no . . . 15876 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LL-37 _Entity.Sf_category entity _Entity.Sf_framecode LL-37 _Entity.Entry_ID 15876 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LL-37 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LLGDFFRKSKEKIGKEFKRI VQRIKDFLRNLVPRTES ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4504.398 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 18114 . entity . . . . . 62.16 23 100.00 100.00 6.43e-05 . . . . 15876 1 2 no PDB 2FCG . "Solution Structure Of The C-Terminal Fragment Of Human Ll-37" . . . . . 67.57 25 100.00 100.00 4.78e-07 . . . . 15876 1 3 no PDB 2K6O . "Human Ll-37 Structure" . . . . . 100.00 37 100.00 100.00 2.13e-15 . . . . 15876 1 4 no PDB 2LMF . "Solution Structure Of Human Ll-23 Bound To Membrane-Mimetic Micelles" . . . . . 62.16 23 100.00 100.00 6.43e-05 . . . . 15876 1 5 no DBJ BAJ20821 . "cathelicidin antimicrobial peptide [synthetic construct]" . . . . . 100.00 170 100.00 100.00 5.88e-15 . . . . 15876 1 6 no EMBL CAA61805 . "CAP-18 protein [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 5.88e-15 . . . . 15876 1 7 no EMBL CAA86115 . "FALL-39 peptide antibiotic [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 5.76e-15 . . . . 15876 1 8 no EMBL CAG33364 . "CAMP [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 5.88e-15 . . . . 15876 1 9 no EMBL CAG46759 . "CAMP [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 5.76e-15 . . . . 15876 1 10 no GB AAA74084 . "CAP18 precursor [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 5.88e-15 . . . . 15876 1 11 no GB AAC02634 . "antimicrobial protein CAP18 precursor [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 5.88e-15 . . . . 15876 1 12 no GB AAG40802 . "cationic antimicrobial protein [Macaca mulatta]" . . . . . 100.00 170 100.00 100.00 5.88e-15 . . . . 15876 1 13 no GB AAH55089 . "Cathelicidin antimicrobial peptide [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 5.88e-15 . . . . 15876 1 14 no GB AAN78318 . "CAP18 [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 5.76e-15 . . . . 15876 1 15 no REF NP_001065283 . "cathelicidin antimicrobial peptide precursor [Pan troglodytes]" . . . . . 100.00 170 100.00 100.00 5.82e-15 . . . . 15876 1 16 no REF NP_004336 . "cathelicidin antimicrobial peptide preproprotein [Homo sapiens]" . . . . . 100.00 173 100.00 100.00 6.11e-15 . . . . 15876 1 17 no REF XP_003818474 . "PREDICTED: cathelicidin antimicrobial peptide [Pan paniscus]" . . . . . 100.00 173 100.00 100.00 6.05e-15 . . . . 15876 1 18 no SP P49913 . "RecName: Full=Cathelicidin antimicrobial peptide; AltName: Full=18 kDa cationic antimicrobial protein; Short=CAP-18; Short=hCAP" . . . . . 100.00 170 100.00 100.00 5.88e-15 . . . . 15876 1 19 no SP Q1KLX1 . "RecName: Full=Cathelicidin antimicrobial peptide; Contains: RecName: Full=Antibacterial protein FALL-39; AltName: Full=FALL-39 " . . . . . 100.00 170 100.00 100.00 5.82e-15 . . . . 15876 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'antimicrobial, anticancer, and anti-HIV' 15876 1 'chemotaxis, angiogenesis, signal transduciton' 15876 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 . LEU . 15876 1 2 . LEU . 15876 1 3 . GLY . 15876 1 4 . ASP . 15876 1 5 . PHE . 15876 1 6 . PHE . 15876 1 7 . ARG . 15876 1 8 . LYS . 15876 1 9 . SER . 15876 1 10 . LYS . 15876 1 11 . GLU . 15876 1 12 . LYS . 15876 1 13 . ILE . 15876 1 14 . GLY . 15876 1 15 . LYS . 15876 1 16 . GLU . 15876 1 17 . PHE . 15876 1 18 . LYS . 15876 1 19 . ARG . 15876 1 20 . ILE . 15876 1 21 . VAL . 15876 1 22 . GLN . 15876 1 23 . ARG . 15876 1 24 . ILE . 15876 1 25 . LYS . 15876 1 26 . ASP . 15876 1 27 . PHE . 15876 1 28 . LEU . 15876 1 29 . ARG . 15876 1 30 . ASN . 15876 1 31 . LEU . 15876 1 32 . VAL . 15876 1 33 . PRO . 15876 1 34 . ARG . 15876 1 35 . THR . 15876 1 36 . GLU . 15876 1 37 . SER . 15876 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 . LEU 1 1 15876 1 . LEU 2 2 15876 1 . GLY 3 3 15876 1 . ASP 4 4 15876 1 . PHE 5 5 15876 1 . PHE 6 6 15876 1 . ARG 7 7 15876 1 . LYS 8 8 15876 1 . SER 9 9 15876 1 . LYS 10 10 15876 1 . GLU 11 11 15876 1 . LYS 12 12 15876 1 . ILE 13 13 15876 1 . GLY 14 14 15876 1 . LYS 15 15 15876 1 . GLU 16 16 15876 1 . PHE 17 17 15876 1 . LYS 18 18 15876 1 . ARG 19 19 15876 1 . ILE 20 20 15876 1 . VAL 21 21 15876 1 . GLN 22 22 15876 1 . ARG 23 23 15876 1 . ILE 24 24 15876 1 . LYS 25 25 15876 1 . ASP 26 26 15876 1 . PHE 27 27 15876 1 . LEU 28 28 15876 1 . ARG 29 29 15876 1 . ASN 30 30 15876 1 . LEU 31 31 15876 1 . VAL 32 32 15876 1 . PRO 33 33 15876 1 . ARG 34 34 15876 1 . THR 35 35 15876 1 . GLU 36 36 15876 1 . SER 37 37 15876 1 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 15876 _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 $LL-37 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15876 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 15876 _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 $LL-37 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-32a(+) . . . . . . 15876 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SDS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SDS _Chem_comp.Entry_ID 15876 _Chem_comp.ID SDS _Chem_comp.Provenance . _Chem_comp.Name 'DODECYL SULFATE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code SDS _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 SDS _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 no _Chem_comp.Formula 'C12 H26 O4 S' _Chem_comp.Formula_weight 266.397 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Fri Feb 15 20:48:37 2008 ; _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 CCCCCCCCCCCCO[S](O)(=O)=O SMILES CACTVS 3.341 15876 SDS CCCCCCCCCCCCO[S](O)(=O)=O SMILES_CANONICAL CACTVS 3.341 15876 SDS CCCCCCCCCCCCOS(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 15876 SDS CCCCCCCCCCCCOS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15876 SDS InChI=1/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) InChI InChI 1.01 15876 SDS O=S(=O)(OCCCCCCCCCCCC)O SMILES ACDLabs 10.04 15876 SDS 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 'dodecyl hydrogen sulfate' 'SYSTEMATIC NAME' ACDLabs 10.04 15876 SDS 'dodecyl hydrogen sulfate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15876 SDS 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 C1 . C1 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS C10 . C10 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS C11 . C11 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS C12 . C12 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS C2 . C2 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS C3 . C3 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS C4 . C4 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS C5 . C5 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS C6 . C6 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS C7 . C7 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS C8 . C8 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS C9 . C9 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H101 . H101 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H102 . H102 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H111 . H111 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H112 . H112 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H121 . H121 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H122 . H122 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H1C1 . H1C1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H1C2 . H1C2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H2C1 . H2C1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H2C2 . H2C2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H2C3 . H2C3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H3C1 . H3C1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H3C2 . H3C2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H3S . H3S . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H4C1 . H4C1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H4C2 . H4C2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H5C1 . H5C1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H5C2 . H5C2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H6C1 . H6C1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H6C2 . H6C2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H7C1 . H7C1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H7C2 . H7C2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H8C1 . H8C1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H8C2 . H8C2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H9C1 . H9C1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS H9C2 . H9C2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS O1S . O1S . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS O2S . O2S . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS O3S . O3S . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS O4 . O4 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS S . S . . S . N . 0 . . . . no no . . . . . . . . . . . . . . . 15876 SDS 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 . DOUB S O1S . . . . 15876 SDS 2 . SING S O2S . . . . 15876 SDS 3 . SING S O3S . . . . 15876 SDS 4 . DOUB S O4 . . . . 15876 SDS 5 . SING O2S C1 . . . . 15876 SDS 6 . SING O3S H3S . . . . 15876 SDS 7 . SING C1 C12 . . . . 15876 SDS 8 . SING C1 H1C1 . . . . 15876 SDS 9 . SING C1 H1C2 . . . . 15876 SDS 10 . SING C2 C3 . . . . 15876 SDS 11 . SING C2 H2C1 . . . . 15876 SDS 12 . SING C2 H2C2 . . . . 15876 SDS 13 . SING C2 H2C3 . . . . 15876 SDS 14 . SING C3 C4 . . . . 15876 SDS 15 . SING C3 H3C1 . . . . 15876 SDS 16 . SING C3 H3C2 . . . . 15876 SDS 17 . SING C4 C5 . . . . 15876 SDS 18 . SING C4 H4C1 . . . . 15876 SDS 19 . SING C4 H4C2 . . . . 15876 SDS 20 . SING C5 C6 . . . . 15876 SDS 21 . SING C5 H5C1 . . . . 15876 SDS 22 . SING C5 H5C2 . . . . 15876 SDS 23 . SING C6 C7 . . . . 15876 SDS 24 . SING C6 H6C1 . . . . 15876 SDS 25 . SING C6 H6C2 . . . . 15876 SDS 26 . SING C7 C8 . . . . 15876 SDS 27 . SING C7 H7C1 . . . . 15876 SDS 28 . SING C7 H7C2 . . . . 15876 SDS 29 . SING C8 C9 . . . . 15876 SDS 30 . SING C8 H8C1 . . . . 15876 SDS 31 . SING C8 H8C2 . . . . 15876 SDS 32 . SING C9 C10 . . . . 15876 SDS 33 . SING C9 H9C1 . . . . 15876 SDS 34 . SING C9 H9C2 . . . . 15876 SDS 35 . SING C10 C11 . . . . 15876 SDS 36 . SING C10 H101 . . . . 15876 SDS 37 . SING C10 H102 . . . . 15876 SDS 38 . SING C11 C12 . . . . 15876 SDS 39 . SING C11 H111 . . . . 15876 SDS 40 . SING C11 H112 . . . . 15876 SDS 41 . SING C12 H121 . . . . 15876 SDS 42 . SING C12 H122 . . . . 15876 SDS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15876 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'in the presence of 80-fold SDS' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 LL-37 '[U-100% 15N]' . . 1 $LL-37 . . 0.50 . . mM . . . . 15876 1 2 LL-37 '[U-100% 13C; U-100% 15N]' . . 1 $LL-37 . . 0.5 . . mM . . . . 15876 1 3 LL-37 'natural abundance' . . 1 $LL-37 . . 2 . . mM . . . . 15876 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15876 1 5 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 15876 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15876 _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 5.4 . pH 15876 1 pressure 1 . atm 15876 1 temperature 303 . K 15876 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15876 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15876 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking: PIPP' 15876 1 'processing: NMR_Pipe' 15876 1 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 15876 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 15876 _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 Varian INOVA . 600 . . . 15876 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 15876 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15876 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15876 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15876 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15876 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15876 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15876 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15876 1 8 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15876 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15876 1 10 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15876 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 15876 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15876 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15876 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15876 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 15876 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D CBCA(CO)NH' . . . 15876 1 3 '3D HNCACB' . . . 15876 1 4 '3D HBHA(CO)NH' . . . 15876 1 7 '3D HNCO' . . . 15876 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $X-PLOR_NIH . . 15876 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 LEU HA H 1 4.3281 . . . . . . . 1 L HA . 15876 1 2 . 1 1 1 1 LEU CA C 13 57.4484 . . . . . . . 1 L CA . 15876 1 3 . 1 1 1 1 LEU CB C 13 42.6173 . . . . . . . 1 L CB . 15876 1 4 . 1 1 1 1 LEU N N 15 123.1800 . . . . . . . 1 L N . 15876 1 5 . 1 1 2 2 LEU HA H 1 4.2137 . . . . . . . 2 L HA . 15876 1 6 . 1 1 2 2 LEU C C 13 178.4110 . . . . . . . 2 L C . 15876 1 7 . 1 1 2 2 LEU CA C 13 57.2388 . . . . . . . 2 L CA . 15876 1 8 . 1 1 2 2 LEU CB C 13 41.6401 . . . . . . . 2 L CB . 15876 1 9 . 1 1 2 2 LEU N N 15 118.9658 . . . . . . . 2 L N . 15876 1 10 . 1 1 3 3 GLY HA2 H 1 4.06 . . . . . . . 3 G HA1 . 15876 1 11 . 1 1 3 3 GLY HA3 H 1 3.89 . . . . . . . 3 G HA2 . 15876 1 12 . 1 1 3 3 GLY C C 13 175.6530 . . . . . . . 3 G C . 15876 1 13 . 1 1 3 3 GLY CA C 13 47.2794 . . . . . . . 3 G CA . 15876 1 14 . 1 1 3 3 GLY N N 15 107.0188 . . . . . . . 3 G N . 15876 1 15 . 1 1 4 4 ASP HA H 1 4.5235 . . . . . . . 4 D HA . 15876 1 16 . 1 1 4 4 ASP C C 13 178.1180 . . . . . . . 4 D C . 15876 1 17 . 1 1 4 4 ASP CA C 13 56.8338 . . . . . . . 4 D CA . 15876 1 18 . 1 1 4 4 ASP CB C 13 39.9710 . . . . . . . 4 D CB . 15876 1 19 . 1 1 4 4 ASP N N 15 120.3935 . . . . . . . 4 D N . 15876 1 20 . 1 1 5 5 PHE HA H 1 4.2282 . . . . . . . 5 F HA . 15876 1 21 . 1 1 5 5 PHE C C 13 178.2190 . . . . . . . 5 F C . 15876 1 22 . 1 1 5 5 PHE CA C 13 61.6007 . . . . . . . 5 F CA . 15876 1 23 . 1 1 5 5 PHE CB C 13 39.0921 . . . . . . . 5 F CB . 15876 1 24 . 1 1 5 5 PHE N N 15 121.0704 . . . . . . . 5 F N . 15876 1 25 . 1 1 6 6 PHE HA H 1 4.0267 . . . . . . . 6 F HA . 15876 1 26 . 1 1 6 6 PHE C C 13 176.9340 . . . . . . . 6 F C . 15876 1 27 . 1 1 6 6 PHE CA C 13 61.5281 . . . . . . . 6 F CA . 15876 1 28 . 1 1 6 6 PHE CB C 13 38.9804 . . . . . . . 6 F CB . 15876 1 29 . 1 1 6 6 PHE N N 15 120.4306 . . . . . . . 6 F N . 15876 1 30 . 1 1 7 7 ARG HA H 1 3.8142 . . . . . . . 7 R HA . 15876 1 31 . 1 1 7 7 ARG C C 13 178.9600 . . . . . . . 7 R C . 15876 1 32 . 1 1 7 7 ARG CA C 13 60.1097 . . . . . . . 7 R CA . 15876 1 33 . 1 1 7 7 ARG CB C 13 30.3542 . . . . . . . 7 R CB . 15876 1 34 . 1 1 7 7 ARG N N 15 117.7558 . . . . . . . 7 R N . 15876 1 35 . 1 1 8 8 LYS HA H 1 4.1413 . . . . . . . 8 K HA . 15876 1 36 . 1 1 8 8 LYS C C 13 178.5780 . . . . . . . 8 K C . 15876 1 37 . 1 1 8 8 LYS CA C 13 58.5871 . . . . . . . 8 K CA . 15876 1 38 . 1 1 8 8 LYS CB C 13 32.5331 . . . . . . . 8 K CB . 15876 1 39 . 1 1 8 8 LYS N N 15 118.0981 . . . . . . . 8 K N . 15876 1 40 . 1 1 9 9 SER HA H 1 4.2592 . . . . . . . 9 S HA . 15876 1 41 . 1 1 9 9 SER C C 13 175.2160 . . . . . . . 9 S C . 15876 1 42 . 1 1 9 9 SER CA C 13 60.6162 . . . . . . . 9 S CA . 15876 1 43 . 1 1 9 9 SER CB C 13 63.4629 . . . . . . . 9 S CB . 15876 1 44 . 1 1 9 9 SER N N 15 114.8993 . . . . . . . 9 S N . 15876 1 45 . 1 1 10 10 LYS HA H 1 3.676 . . . . . . . 10 K HA . 15876 1 46 . 1 1 10 10 LYS C C 13 177.3750 . . . . . . . 10 K C . 15876 1 47 . 1 1 10 10 LYS CA C 13 60.2021 . . . . . . . 10 K CA . 15876 1 48 . 1 1 10 10 LYS CB C 13 32.1389 . . . . . . . 10 K CB . 15876 1 49 . 1 1 10 10 LYS N N 15 122.1272 . . . . . . . 10 K N . 15876 1 50 . 1 1 11 11 GLU HA H 1 4.1147 . . . . . . . 11 E HA . 15876 1 51 . 1 1 11 11 GLU C C 13 178.4580 . . . . . . . 11 E C . 15876 1 52 . 1 1 11 11 GLU CA C 13 58.9127 . . . . . . . 11 E CA . 15876 1 53 . 1 1 11 11 GLU CB C 13 28.9832 . . . . . . . 11 E CB . 15876 1 54 . 1 1 11 11 GLU N N 15 117.4476 . . . . . . . 11 E N . 15876 1 55 . 1 1 12 12 LYS HA H 1 4.1510 . . . . . . . 12 K HA . 15876 1 56 . 1 1 12 12 LYS C C 13 178.2270 . . . . . . . 12 K C . 15876 1 57 . 1 1 12 12 LYS CA C 13 58.7533 . . . . . . . 12 K CA . 15876 1 58 . 1 1 12 12 LYS CB C 13 33.0272 . . . . . . . 12 K CB . 15876 1 59 . 1 1 12 12 LYS N N 15 118.8892 . . . . . . . 12 K N . 15876 1 60 . 1 1 13 13 ILE HA H 1 3.8979 . . . . . . . 13 I HA . 15876 1 61 . 1 1 13 13 ILE C C 13 177.6680 . . . . . . . 13 I C . 15876 1 62 . 1 1 13 13 ILE CA C 13 64.1432 . . . . . . . 13 I CA . 15876 1 63 . 1 1 13 13 ILE CB C 13 38.4323 . . . . . . . 13 I CB . 15876 1 64 . 1 1 13 13 ILE N N 15 117.0462 . . . . . . . 13 I N . 15876 1 65 . 1 1 14 14 GLY HA2 H 1 4.09 . . . . . . . 14 G HA1 . 15876 1 66 . 1 1 14 14 GLY HA3 H 1 3.79 . . . . . . . 14 G HA2 . 15876 1 67 . 1 1 14 14 GLY C C 13 175.4590 . . . . . . . 14 G C . 15876 1 68 . 1 1 14 14 GLY CA C 13 47.8865 . . . . . . . 14 G CA . 15876 1 69 . 1 1 14 14 GLY N N 15 108.2750 . . . . . . . 14 G N . 15876 1 70 . 1 1 15 15 LYS HA H 1 4.1030 . . . . . . . 15 K HA . 15876 1 71 . 1 1 15 15 LYS C C 13 179.3170 . . . . . . . 15 K C . 15876 1 72 . 1 1 15 15 LYS CA C 13 59.2555 . . . . . . . 15 K CA . 15876 1 73 . 1 1 15 15 LYS CB C 13 32.4971 . . . . . . . 15 K CB . 15876 1 74 . 1 1 15 15 LYS N N 15 119.5538 . . . . . . . 15 K N . 15876 1 75 . 1 1 16 16 GLU HA H 1 4.4039 . . . . . . . 16 E HA . 15876 1 76 . 1 1 16 16 GLU C C 13 177.6710 . . . . . . . 16 E C . 15876 1 77 . 1 1 16 16 GLU CA C 13 57.3789 . . . . . . . 16 E CA . 15876 1 78 . 1 1 16 16 GLU CB C 13 27.9418 . . . . . . . 16 E CB . 15876 1 79 . 1 1 16 16 GLU N N 15 118.5793 . . . . . . . 16 E N . 15876 1 80 . 1 1 17 17 PHE HA H 1 4.2240 . . . . . . . 17 F HA . 15876 1 81 . 1 1 17 17 PHE C C 13 176.8170 . . . . . . . 17 F C . 15876 1 82 . 1 1 17 17 PHE CA C 13 61.7497 . . . . . . . 17 F CA . 15876 1 83 . 1 1 17 17 PHE CB C 13 39.2113 . . . . . . . 17 F CB . 15876 1 84 . 1 1 17 17 PHE N N 15 119.9304 . . . . . . . 17 F N . 15876 1 85 . 1 1 18 18 LYS HA H 1 3.8283 . . . . . . . 18 K HA . 15876 1 86 . 1 1 18 18 LYS C C 13 178.9430 . . . . . . . 18 K C . 15876 1 87 . 1 1 18 18 LYS CA C 13 59.9475 . . . . . . . 18 K CA . 15876 1 88 . 1 1 18 18 LYS CB C 13 32.1887 . . . . . . . 18 K CB . 15876 1 89 . 1 1 18 18 LYS N N 15 117.0090 . . . . . . . 18 K N . 15876 1 90 . 1 1 19 19 ARG HA H 1 4.0987 . . . . . . . 19 R HA . 15876 1 91 . 1 1 19 19 ARG C C 13 178.9310 . . . . . . . 19 R C . 15876 1 92 . 1 1 19 19 ARG CA C 13 59.4318 . . . . . . . 19 R CA . 15876 1 93 . 1 1 19 19 ARG CB C 13 30.1804 . . . . . . . 19 R CB . 15876 1 94 . 1 1 19 19 ARG N N 15 119.2019 . . . . . . . 19 R N . 15876 1 95 . 1 1 20 20 ILE HA H 1 3.7043 . . . . . . . 20 I HA . 15876 1 96 . 1 1 20 20 ILE C C 13 177.5960 . . . . . . . 20 I C . 15876 1 97 . 1 1 20 20 ILE CA C 13 64.9565 . . . . . . . 20 I CA . 15876 1 98 . 1 1 20 20 ILE CB C 13 37.8959 . . . . . . . 20 I CB . 15876 1 99 . 1 1 20 20 ILE N N 15 120.4434 . . . . . . . 20 I N . 15876 1 100 . 1 1 21 21 VAL HA H 1 3.3955 . . . . . . . 21 V HA . 15876 1 101 . 1 1 21 21 VAL C C 13 177.5890 . . . . . . . 21 V C . 15876 1 102 . 1 1 21 21 VAL CA C 13 67.396 . . . . . . . 21 V CA . 15876 1 103 . 1 1 21 21 VAL CB C 13 31.3292 . . . . . . . 21 V CB . 15876 1 104 . 1 1 21 21 VAL N N 15 119.3993 . . . . . . . 21 V N . 15876 1 105 . 1 1 22 22 GLN HA H 1 3.8693 . . . . . . . 22 Q HA . 15876 1 106 . 1 1 22 22 GLN C C 13 177.7690 . . . . . . . 22 Q C . 15876 1 107 . 1 1 22 22 GLN CA C 13 58.9187 . . . . . . . 22 Q CA . 15876 1 108 . 1 1 22 22 GLN CB C 13 28.1968 . . . . . . . 22 Q CB . 15876 1 109 . 1 1 22 22 GLN N N 15 117.9628 . . . . . . . 22 Q N . 15876 1 110 . 1 1 23 23 ARG HA H 1 4.2251 . . . . . . . 23 R HA . 15876 1 111 . 1 1 23 23 ARG C C 13 179.4140 . . . . . . . 23 R C . 15876 1 112 . 1 1 23 23 ARG CA C 13 58.6471 . . . . . . . 23 R CA . 15876 1 113 . 1 1 23 23 ARG CB C 13 29.7742 . . . . . . . 23 R CB . 15876 1 114 . 1 1 23 23 ARG N N 15 118.7562 . . . . . . . 23 R N . 15876 1 115 . 1 1 24 24 ILE HA H 1 3.7125 . . . . . . . 24 I HA . 15876 1 116 . 1 1 24 24 ILE C C 13 177.5660 . . . . . . . 24 I C . 15876 1 117 . 1 1 24 24 ILE CA C 13 65.9105 . . . . . . . 24 I CA . 15876 1 118 . 1 1 24 24 ILE CB C 13 37.9895 . . . . . . . 24 I CB . 15876 1 119 . 1 1 24 24 ILE N N 15 119.9298 . . . . . . . 24 I N . 15876 1 120 . 1 1 25 25 LYS HA H 1 3.8209 . . . . . . . 25 K HA . 15876 1 121 . 1 1 25 25 LYS C C 13 178.2040 . . . . . . . 25 K C . 15876 1 122 . 1 1 25 25 LYS CA C 13 61.3555 . . . . . . . 25 K CA . 15876 1 123 . 1 1 25 25 LYS CB C 13 32.4423 . . . . . . . 25 K CB . 15876 1 124 . 1 1 25 25 LYS N N 15 119.9108 . . . . . . . 25 K N . 15876 1 125 . 1 1 26 26 ASP HA H 1 4.3386 . . . . . . . 26 D HA . 15876 1 126 . 1 1 26 26 ASP C C 13 178.0320 . . . . . . . 26 D C . 15876 1 127 . 1 1 26 26 ASP CA C 13 57.1398 . . . . . . . 26 D CA . 15876 1 128 . 1 1 26 26 ASP CB C 13 39.8065 . . . . . . . 26 D CB . 15876 1 129 . 1 1 26 26 ASP N N 15 117.6751 . . . . . . . 26 D N . 15876 1 130 . 1 1 27 27 PHE HA H 1 4.3389 . . . . . . . 27 F HA . 15876 1 131 . 1 1 27 27 PHE C C 13 178.0560 . . . . . . . 27 F C . 15876 1 132 . 1 1 27 27 PHE CA C 13 61.0284 . . . . . . . 27 F CA . 15876 1 133 . 1 1 27 27 PHE CB C 13 39.5812 . . . . . . . 27 F CB . 15876 1 134 . 1 1 27 27 PHE N N 15 121.0283 . . . . . . . 27 F N . 15876 1 135 . 1 1 28 28 LEU HA H 1 3.8964 . . . . . . . 28 L HA . 15876 1 136 . 1 1 28 28 LEU C C 13 179.0160 . . . . . . . 28 L C . 15876 1 137 . 1 1 28 28 LEU CA C 13 57.5989 . . . . . . . 28 L CA . 15876 1 138 . 1 1 28 28 LEU CB C 13 41.9995 . . . . . . . 28 L CB . 15876 1 139 . 1 1 28 28 LEU N N 15 118.5402 . . . . . . . 28 L N . 15876 1 140 . 1 1 29 29 ARG HA H 1 3.9888 . . . . . . . 29 R HA . 15876 1 141 . 1 1 29 29 ARG C C 13 177.7340 . . . . . . . 29 R C . 15876 1 142 . 1 1 29 29 ARG CA C 13 58.7239 . . . . . . . 29 R CA . 15876 1 143 . 1 1 29 29 ARG CB C 13 30.0284 . . . . . . . 29 R CB . 15876 1 144 . 1 1 29 29 ARG N N 15 117.0937 . . . . . . . 29 R N . 15876 1 145 . 1 1 30 30 ASN HA H 1 4.6051 . . . . . . . 30 N HA . 15876 1 146 . 1 1 30 30 ASN C C 13 175.4690 . . . . . . . 30 N C . 15876 1 147 . 1 1 30 30 ASN CA C 13 54.1797 . . . . . . . 30 N CA . 15876 1 148 . 1 1 30 30 ASN CB C 13 39.2141 . . . . . . . 30 N CB . 15876 1 149 . 1 1 30 30 ASN N N 15 114.8183 . . . . . . . 30 N N . 15876 1 150 . 1 1 31 31 LEU HA H 1 4.1315 . . . . . . . 31 L HA . 15876 1 151 . 1 1 31 31 LEU C C 13 176.8240 . . . . . . . 31 L C . 15876 1 152 . 1 1 31 31 LEU CA C 13 56.0692 . . . . . . . 31 L CA . 15876 1 153 . 1 1 31 31 LEU CB C 13 43.2650 . . . . . . . 31 L CB . 15876 1 154 . 1 1 31 31 LEU N N 15 120.3281 . . . . . . . 31 L N . 15876 1 155 . 1 1 32 32 VAL CA C 13 60.8078 . . . . . . . 32 V CA . 15876 1 156 . 1 1 32 32 VAL CB C 13 32.2833 . . . . . . . 32 V CB . 15876 1 157 . 1 1 32 32 VAL N N 15 118.4274 . . . . . . . 32 V N . 15876 1 158 . 1 1 33 33 PRO HA H 1 4.4350 . . . . . . . 33 P HA . 15876 1 159 . 1 1 33 33 PRO C C 13 177.1450 . . . . . . . 33 P C . 15876 1 160 . 1 1 33 33 PRO CA C 13 63.7237 . . . . . . . 33 P CA . 15876 1 161 . 1 1 33 33 PRO CB C 13 31.7043 . . . . . . . 33 P CB . 15876 1 162 . 1 1 34 34 ARG HA H 1 4.4064 . . . . . . . 34 R HA . 15876 1 163 . 1 1 34 34 ARG C C 13 176.6580 . . . . . . . 34 R C . 15876 1 164 . 1 1 34 34 ARG CA C 13 56.1123 . . . . . . . 34 R CA . 15876 1 165 . 1 1 34 34 ARG CB C 13 31.0114 . . . . . . . 34 R CB . 15876 1 166 . 1 1 34 34 ARG N N 15 120.2251 . . . . . . . 34 R N . 15876 1 167 . 1 1 35 35 THR HA H 1 4.3315 . . . . . . . 35 T HA . 15876 1 168 . 1 1 35 35 THR C C 13 174.5280 . . . . . . . 35 T C . 15876 1 169 . 1 1 35 35 THR CA C 13 62.0028 . . . . . . . 35 T CA . 15876 1 170 . 1 1 35 35 THR CB C 13 69.9281 . . . . . . . 35 T CB . 15876 1 171 . 1 1 35 35 THR N N 15 114.2727 . . . . . . . 35 T N . 15876 1 172 . 1 1 36 36 GLU HA H 1 4.4166 . . . . . . . 36 E HA . 15876 1 173 . 1 1 36 36 GLU C C 13 175.4280 . . . . . . . 36 E C . 15876 1 174 . 1 1 36 36 GLU CA C 13 56.1307 . . . . . . . 36 E CA . 15876 1 175 . 1 1 36 36 GLU CB C 13 29.8665 . . . . . . . 36 E CB . 15876 1 176 . 1 1 36 36 GLU N N 15 123.2328 . . . . . . . 36 E N . 15876 1 177 . 1 1 37 37 SER CA C 13 59.8560 . . . . . . . 37 S CA . 15876 1 178 . 1 1 37 37 SER CB C 13 64.8333 . . . . . . . 37 S CB . 15876 1 179 . 1 1 37 37 SER N N 15 122.4726 . . . . . . . 37 S N . 15876 1 stop_ save_