data_17500 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17500 _Entry.Title ; Papiliocin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-01 _Entry.Accession_date 2011-03-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Yangmee Kim . . . 17500 2 Jin-Kyoung Kim . . . 17500 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 1 'not applicable' 'not applicable' . 17500 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 17500 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17500 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 278 17500 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 . . 2012-03-08 2011-03-01 update BMRB 'update entry citation' 17500 1 . . 2011-11-03 2011-03-01 original author 'original release' 17500 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LA2 'BMRB Entry Tracking System' 17500 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 17500 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21965682 _Citation.Full_citation . _Citation.Title 'Structure and function of papiliocin with antimicrobial and anti-inflammatory activities isolated from the swallowtail butterfly, Papilio xuthus.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 286 _Citation.Journal_issue 48 _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 41296 _Citation.Page_last 41311 _Citation.Year 2011 _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 Jin-Kyoung Kim . . . 17500 1 2 Eunjung Lee . . . 17500 1 3 Soyoung Shin . . . 17500 1 4 Ki-woong Jeong . . . 17500 1 5 Jee-Young Lee . . . 17500 1 6 Su-Young Bae . . . 17500 1 7 Soo-Hyun Kim . . . 17500 1 8 Juneyoung Lee . . . 17500 1 9 'Seong Ryul' Kim . . . 17500 1 10 'Dong Gun' Lee . . . 17500 1 11 Jae-Sam Hwang . . . 17500 1 12 Yangmee Kim . . . 17500 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17500 _Assembly.ID 1 _Assembly.Name papiliocin _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 papiliocin 1 $entity A . yes native no no . . . 17500 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 17500 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name papiliocin _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 ; RWKIFKKIEKVGRNVRDGII KAGPAVAVVGQAATVVKX ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4010.906 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2LA2 . "Solution Structure Of Papiliocin Isolated From The Swallowtail Butterfly, Papilio Xuthus" . . . . . 97.37 38 100.00 100.00 8.04e-15 . . . . 17500 1 no DBJ BAM18456 . "unknown secreted protein [Papilio xuthus]" . . . . . 97.37 62 97.30 97.30 3.28e-14 . . . . 17500 1 no GB ACR82292 . "cecropin [Papilio xuthus]" . . . . . 97.37 62 100.00 100.00 2.47e-15 . . . . 17500 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 . ARG . 17500 1 2 . TRP . 17500 1 3 . LYS . 17500 1 4 . ILE . 17500 1 5 . PHE . 17500 1 6 . LYS . 17500 1 7 . LYS . 17500 1 8 . ILE . 17500 1 9 . GLU . 17500 1 10 . LYS . 17500 1 11 . VAL . 17500 1 12 . GLY . 17500 1 13 . ARG . 17500 1 14 . ASN . 17500 1 15 . VAL . 17500 1 16 . ARG . 17500 1 17 . ASP . 17500 1 18 . GLY . 17500 1 19 . ILE . 17500 1 20 . ILE . 17500 1 21 . LYS . 17500 1 22 . ALA . 17500 1 23 . GLY . 17500 1 24 . PRO . 17500 1 25 . ALA . 17500 1 26 . VAL . 17500 1 27 . ALA . 17500 1 28 . VAL . 17500 1 29 . VAL . 17500 1 30 . GLY . 17500 1 31 . GLN . 17500 1 32 . ALA . 17500 1 33 . ALA . 17500 1 34 . THR . 17500 1 35 . VAL . 17500 1 36 . VAL . 17500 1 37 . LYS . 17500 1 38 . NH2 . 17500 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 . ARG 1 1 17500 1 . TRP 2 2 17500 1 . LYS 3 3 17500 1 . ILE 4 4 17500 1 . PHE 5 5 17500 1 . LYS 6 6 17500 1 . LYS 7 7 17500 1 . ILE 8 8 17500 1 . GLU 9 9 17500 1 . LYS 10 10 17500 1 . VAL 11 11 17500 1 . GLY 12 12 17500 1 . ARG 13 13 17500 1 . ASN 14 14 17500 1 . VAL 15 15 17500 1 . ARG 16 16 17500 1 . ASP 17 17 17500 1 . GLY 18 18 17500 1 . ILE 19 19 17500 1 . ILE 20 20 17500 1 . LYS 21 21 17500 1 . ALA 22 22 17500 1 . GLY 23 23 17500 1 . PRO 24 24 17500 1 . ALA 25 25 17500 1 . VAL 26 26 17500 1 . ALA 27 27 17500 1 . VAL 28 28 17500 1 . VAL 29 29 17500 1 . GLY 30 30 17500 1 . GLN 31 31 17500 1 . ALA 32 32 17500 1 . ALA 33 33 17500 1 . THR 34 34 17500 1 . VAL 35 35 17500 1 . VAL 36 36 17500 1 . LYS 37 37 17500 1 . NH2 38 38 17500 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 17500 _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 $entity . 66420 organism . 'Papilio xuthus' butterfly . . Eukaryota Metazoa Papilio xuthus . . . . . . . . . . . . . . . . . . . . . 17500 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 17500 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17500 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 17500 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Mar 23 12:59:18 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 17500 NH2 N SMILES ACDLabs 10.04 17500 NH2 [NH2] SMILES CACTVS 3.341 17500 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 17500 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 17500 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17500 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 17500 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 17500 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17500 NH2 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 N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 17500 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 17500 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 17500 NH2 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 N HN1 no N 1 . 17500 NH2 2 . SING N HN2 no N 2 . 17500 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17500 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 papiliocin 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 17500 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17500 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17500 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 17500 _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 5.5 . pH 17500 1 pressure 1 . atm 17500 1 temperature 303 . K 17500 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17500 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17500 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17500 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 17500 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17500 _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 . 500 . . . 17500 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 17500 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17500 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17500 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17500 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 17500 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0000000 . . . . . . . . . 17500 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 17500 _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 1 '2D 1H-1H NOESY' . . . 17500 1 2 '2D 1H-1H TOCSY' . . . 17500 1 3 '2D DQF-COSY' . . . 17500 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 ARG HB2 H 1 1.807 0.002 . 2 . . . A 1 ARG HB2 . 17500 1 2 . 1 1 1 1 ARG HB3 H 1 1.580 0.004 . 2 . . . A 1 ARG HB3 . 17500 1 3 . 1 1 1 1 ARG HD2 H 1 3.069 0.001 . 2 . . . A 1 ARG HD2 . 17500 1 4 . 1 1 1 1 ARG HD3 H 1 3.069 0.001 . 2 . . . A 1 ARG HD3 . 17500 1 5 . 1 1 2 2 TRP HA H 1 4.823 0.001 . 1 . . . A 2 TRP HA . 17500 1 6 . 1 1 2 2 TRP HB2 H 1 3.339 0.008 . 2 . . . A 2 TRP HB2 . 17500 1 7 . 1 1 2 2 TRP HB3 H 1 3.220 0.004 . 2 . . . A 2 TRP HB3 . 17500 1 8 . 1 1 2 2 TRP HD1 H 1 7.347 0.015 . 1 . . . A 2 TRP HD1 . 17500 1 9 . 1 1 2 2 TRP HE1 H 1 10.683 0.000 . 1 . . . A 2 TRP HE1 . 17500 1 10 . 1 1 2 2 TRP HE3 H 1 7.487 0.003 . 1 . . . A 2 TRP HE3 . 17500 1 11 . 1 1 2 2 TRP HZ2 H 1 7.380 0.001 . 1 . . . A 2 TRP HZ2 . 17500 1 12 . 1 1 2 2 TRP HZ3 H 1 6.912 0.003 . 1 . . . A 2 TRP HZ3 . 17500 1 13 . 1 1 2 2 TRP HH2 H 1 7.069 0.002 . 1 . . . A 2 TRP HH2 . 17500 1 14 . 1 1 3 3 LYS H H 1 9.136 0.004 . 1 . . . A 3 LYS H . 17500 1 15 . 1 1 3 3 LYS HA H 1 4.226 0.008 . 1 . . . A 3 LYS HA . 17500 1 16 . 1 1 3 3 LYS HB2 H 1 1.903 0.001 . 2 . . . A 3 LYS HB2 . 17500 1 17 . 1 1 3 3 LYS HB3 H 1 1.903 0.001 . 2 . . . A 3 LYS HB3 . 17500 1 18 . 1 1 3 3 LYS HG2 H 1 1.504 0.001 . 2 . . . A 3 LYS HG2 . 17500 1 19 . 1 1 3 3 LYS HG3 H 1 1.504 0.001 . 2 . . . A 3 LYS HG3 . 17500 1 20 . 1 1 3 3 LYS HE2 H 1 2.998 0.004 . 2 . . . A 3 LYS HE2 . 17500 1 21 . 1 1 3 3 LYS HE3 H 1 2.998 0.004 . 2 . . . A 3 LYS HE3 . 17500 1 22 . 1 1 4 4 ILE H H 1 8.062 0.006 . 1 . . . A 4 ILE H . 17500 1 23 . 1 1 4 4 ILE HA H 1 3.940 0.001 . 1 . . . A 4 ILE HA . 17500 1 24 . 1 1 4 4 ILE HB H 1 1.669 0.004 . 1 . . . A 4 ILE HB . 17500 1 25 . 1 1 4 4 ILE HG12 H 1 1.316 0.015 . 2 . . . A 4 ILE HG12 . 17500 1 26 . 1 1 4 4 ILE HG13 H 1 1.086 0.006 . 2 . . . A 4 ILE HG13 . 17500 1 27 . 1 1 4 4 ILE HG21 H 1 0.814 0.002 . 1 . . . A 4 ILE HG21 . 17500 1 28 . 1 1 4 4 ILE HG22 H 1 0.814 0.002 . 1 . . . A 4 ILE HG22 . 17500 1 29 . 1 1 4 4 ILE HG23 H 1 0.814 0.002 . 1 . . . A 4 ILE HG23 . 17500 1 30 . 1 1 4 4 ILE HD11 H 1 0.640 0.002 . 1 . . . A 4 ILE HD11 . 17500 1 31 . 1 1 4 4 ILE HD12 H 1 0.640 0.002 . 1 . . . A 4 ILE HD12 . 17500 1 32 . 1 1 4 4 ILE HD13 H 1 0.640 0.002 . 1 . . . A 4 ILE HD13 . 17500 1 33 . 1 1 5 5 PHE H H 1 7.770 0.002 . 1 . . . A 5 PHE H . 17500 1 34 . 1 1 5 5 PHE HA H 1 4.319 0.001 . 1 . . . A 5 PHE HA . 17500 1 35 . 1 1 5 5 PHE HB2 H 1 3.273 0.006 . 2 . . . A 5 PHE HB2 . 17500 1 36 . 1 1 5 5 PHE HB3 H 1 3.156 0.005 . 2 . . . A 5 PHE HB3 . 17500 1 37 . 1 1 5 5 PHE HD1 H 1 7.278 0.001 . 3 . . . A 5 PHE HD1 . 17500 1 38 . 1 1 5 5 PHE HE1 H 1 7.274 0.001 . 3 . . . A 5 PHE HE1 . 17500 1 39 . 1 1 5 5 PHE HE2 H 1 7.274 0.001 . 3 . . . A 5 PHE HE2 . 17500 1 40 . 1 1 5 5 PHE HZ H 1 7.246 0.001 . 1 . . . A 5 PHE HZ . 17500 1 41 . 1 1 6 6 LYS H H 1 7.957 0.003 . 1 . . . A 6 LYS H . 17500 1 42 . 1 1 6 6 LYS HA H 1 4.162 0.006 . 1 . . . A 6 LYS HA . 17500 1 43 . 1 1 6 6 LYS HB2 H 1 1.917 0.008 . 2 . . . A 6 LYS HB2 . 17500 1 44 . 1 1 6 6 LYS HB3 H 1 1.917 0.008 . 2 . . . A 6 LYS HB3 . 17500 1 45 . 1 1 6 6 LYS HG2 H 1 1.541 0.010 . 2 . . . A 6 LYS HG2 . 17500 1 46 . 1 1 6 6 LYS HG3 H 1 1.541 0.010 . 2 . . . A 6 LYS HG3 . 17500 1 47 . 1 1 6 6 LYS HD2 H 1 1.733 0.008 . 2 . . . A 6 LYS HD2 . 17500 1 48 . 1 1 6 6 LYS HD3 H 1 1.733 0.008 . 2 . . . A 6 LYS HD3 . 17500 1 49 . 1 1 6 6 LYS HE2 H 1 3.005 0.001 . 2 . . . A 6 LYS HE2 . 17500 1 50 . 1 1 6 6 LYS HE3 H 1 3.005 0.001 . 2 . . . A 6 LYS HE3 . 17500 1 51 . 1 1 7 7 LYS H H 1 7.696 0.004 . 1 . . . A 7 LYS H . 17500 1 52 . 1 1 7 7 LYS HA H 1 4.168 0.002 . 1 . . . A 7 LYS HA . 17500 1 53 . 1 1 7 7 LYS HB2 H 1 1.960 0.005 . 2 . . . A 7 LYS HB2 . 17500 1 54 . 1 1 7 7 LYS HB3 H 1 1.891 0.009 . 2 . . . A 7 LYS HB3 . 17500 1 55 . 1 1 7 7 LYS HG2 H 1 1.524 0.010 . 2 . . . A 7 LYS HG2 . 17500 1 56 . 1 1 7 7 LYS HG3 H 1 1.524 0.010 . 2 . . . A 7 LYS HG3 . 17500 1 57 . 1 1 7 7 LYS HD2 H 1 1.681 0.002 . 2 . . . A 7 LYS HD2 . 17500 1 58 . 1 1 7 7 LYS HD3 H 1 1.681 0.002 . 2 . . . A 7 LYS HD3 . 17500 1 59 . 1 1 7 7 LYS HE2 H 1 2.901 0.004 . 2 . . . A 7 LYS HE2 . 17500 1 60 . 1 1 7 7 LYS HE3 H 1 2.901 0.004 . 2 . . . A 7 LYS HE3 . 17500 1 61 . 1 1 8 8 ILE H H 1 7.761 0.002 . 1 . . . A 8 ILE H . 17500 1 62 . 1 1 8 8 ILE HA H 1 3.771 0.002 . 1 . . . A 8 ILE HA . 17500 1 63 . 1 1 8 8 ILE HB H 1 1.967 0.003 . 1 . . . A 8 ILE HB . 17500 1 64 . 1 1 8 8 ILE HG12 H 1 1.692 0.003 . 2 . . . A 8 ILE HG12 . 17500 1 65 . 1 1 8 8 ILE HG13 H 1 1.114 0.006 . 2 . . . A 8 ILE HG13 . 17500 1 66 . 1 1 8 8 ILE HG21 H 1 0.886 0.008 . 1 . . . A 8 ILE HG21 . 17500 1 67 . 1 1 8 8 ILE HG22 H 1 0.886 0.008 . 1 . . . A 8 ILE HG22 . 17500 1 68 . 1 1 8 8 ILE HG23 H 1 0.886 0.008 . 1 . . . A 8 ILE HG23 . 17500 1 69 . 1 1 8 8 ILE HD11 H 1 0.810 0.002 . 1 . . . A 8 ILE HD11 . 17500 1 70 . 1 1 8 8 ILE HD12 H 1 0.810 0.002 . 1 . . . A 8 ILE HD12 . 17500 1 71 . 1 1 8 8 ILE HD13 H 1 0.810 0.002 . 1 . . . A 8 ILE HD13 . 17500 1 72 . 1 1 9 9 GLU H H 1 8.101 0.003 . 1 . . . A 9 GLU H . 17500 1 73 . 1 1 9 9 GLU HA H 1 3.857 0.006 . 1 . . . A 9 GLU HA . 17500 1 74 . 1 1 9 9 GLU HB2 H 1 2.283 0.005 . 2 . . . A 9 GLU HB2 . 17500 1 75 . 1 1 9 9 GLU HB3 H 1 2.172 0.005 . 2 . . . A 9 GLU HB3 . 17500 1 76 . 1 1 9 9 GLU HG2 H 1 2.055 0.006 . 2 . . . A 9 GLU HG2 . 17500 1 77 . 1 1 9 9 GLU HG3 H 1 2.055 0.006 . 2 . . . A 9 GLU HG3 . 17500 1 78 . 1 1 10 10 LYS H H 1 7.664 0.002 . 1 . . . A 10 LYS H . 17500 1 79 . 1 1 10 10 LYS HA H 1 4.071 0.010 . 1 . . . A 10 LYS HA . 17500 1 80 . 1 1 10 10 LYS HB2 H 1 1.951 0.012 . 2 . . . A 10 LYS HB2 . 17500 1 81 . 1 1 10 10 LYS HB3 H 1 1.951 0.012 . 2 . . . A 10 LYS HB3 . 17500 1 82 . 1 1 10 10 LYS HG2 H 1 1.535 0.006 . 2 . . . A 10 LYS HG2 . 17500 1 83 . 1 1 10 10 LYS HG3 H 1 1.449 0.003 . 2 . . . A 10 LYS HG3 . 17500 1 84 . 1 1 10 10 LYS HD2 H 1 1.687 0.003 . 2 . . . A 10 LYS HD2 . 17500 1 85 . 1 1 10 10 LYS HD3 H 1 1.687 0.003 . 2 . . . A 10 LYS HD3 . 17500 1 86 . 1 1 10 10 LYS HE2 H 1 2.979 0.003 . 2 . . . A 10 LYS HE2 . 17500 1 87 . 1 1 10 10 LYS HE3 H 1 2.979 0.003 . 2 . . . A 10 LYS HE3 . 17500 1 88 . 1 1 11 11 VAL H H 1 7.840 0.003 . 1 . . . A 11 VAL H . 17500 1 89 . 1 1 11 11 VAL HA H 1 3.885 0.004 . 1 . . . A 11 VAL HA . 17500 1 90 . 1 1 11 11 VAL HB H 1 2.192 0.007 . 1 . . . A 11 VAL HB . 17500 1 91 . 1 1 11 11 VAL HG11 H 1 1.058 0.009 . 2 . . . A 11 VAL HG11 . 17500 1 92 . 1 1 11 11 VAL HG12 H 1 1.058 0.009 . 2 . . . A 11 VAL HG12 . 17500 1 93 . 1 1 11 11 VAL HG13 H 1 1.058 0.009 . 2 . . . A 11 VAL HG13 . 17500 1 94 . 1 1 11 11 VAL HG21 H 1 0.943 0.002 . 2 . . . A 11 VAL HG21 . 17500 1 95 . 1 1 11 11 VAL HG22 H 1 0.943 0.002 . 2 . . . A 11 VAL HG22 . 17500 1 96 . 1 1 11 11 VAL HG23 H 1 0.943 0.002 . 2 . . . A 11 VAL HG23 . 17500 1 97 . 1 1 12 12 GLY H H 1 8.591 0.002 . 1 . . . A 12 GLY H . 17500 1 98 . 1 1 12 12 GLY HA2 H 1 3.728 0.011 . 2 . . . A 12 GLY HA2 . 17500 1 99 . 1 1 12 12 GLY HA3 H 1 3.728 0.011 . 2 . . . A 12 GLY HA3 . 17500 1 100 . 1 1 13 13 ARG H H 1 8.254 0.004 . 1 . . . A 13 ARG H . 17500 1 101 . 1 1 13 13 ARG HA H 1 3.982 0.005 . 1 . . . A 13 ARG HA . 17500 1 102 . 1 1 13 13 ARG HB2 H 1 1.916 0.006 . 2 . . . A 13 ARG HB2 . 17500 1 103 . 1 1 13 13 ARG HB3 H 1 1.754 0.007 . 2 . . . A 13 ARG HB3 . 17500 1 104 . 1 1 13 13 ARG HG2 H 1 1.667 0.005 . 2 . . . A 13 ARG HG2 . 17500 1 105 . 1 1 13 13 ARG HG3 H 1 1.667 0.005 . 2 . . . A 13 ARG HG3 . 17500 1 106 . 1 1 13 13 ARG HD2 H 1 3.208 0.016 . 2 . . . A 13 ARG HD2 . 17500 1 107 . 1 1 13 13 ARG HD3 H 1 3.208 0.016 . 2 . . . A 13 ARG HD3 . 17500 1 108 . 1 1 13 13 ARG HE H 1 7.588 0.003 . 1 . . . A 13 ARG HE . 17500 1 109 . 1 1 14 14 ASN H H 1 8.060 0.002 . 1 . . . A 14 ASN H . 17500 1 110 . 1 1 14 14 ASN HA H 1 4.577 0.003 . 1 . . . A 14 ASN HA . 17500 1 111 . 1 1 14 14 ASN HB2 H 1 2.967 0.003 . 2 . . . A 14 ASN HB2 . 17500 1 112 . 1 1 14 14 ASN HB3 H 1 2.765 0.008 . 2 . . . A 14 ASN HB3 . 17500 1 113 . 1 1 14 14 ASN HD21 H 1 6.953 0.006 . 2 . . . A 14 ASN HD21 . 17500 1 114 . 1 1 14 14 ASN HD22 H 1 7.681 0.001 . 2 . . . A 14 ASN HD22 . 17500 1 115 . 1 1 15 15 VAL H H 1 8.252 0.004 . 1 . . . A 15 VAL H . 17500 1 116 . 1 1 15 15 VAL HA H 1 3.838 0.011 . 1 . . . A 15 VAL HA . 17500 1 117 . 1 1 15 15 VAL HB H 1 2.221 0.012 . 1 . . . A 15 VAL HB . 17500 1 118 . 1 1 15 15 VAL HG11 H 1 1.023 0.002 . 2 . . . A 15 VAL HG11 . 17500 1 119 . 1 1 15 15 VAL HG12 H 1 1.023 0.002 . 2 . . . A 15 VAL HG12 . 17500 1 120 . 1 1 15 15 VAL HG13 H 1 1.023 0.002 . 2 . . . A 15 VAL HG13 . 17500 1 121 . 1 1 15 15 VAL HG21 H 1 0.926 0.004 . 2 . . . A 15 VAL HG21 . 17500 1 122 . 1 1 15 15 VAL HG22 H 1 0.926 0.004 . 2 . . . A 15 VAL HG22 . 17500 1 123 . 1 1 15 15 VAL HG23 H 1 0.926 0.004 . 2 . . . A 15 VAL HG23 . 17500 1 124 . 1 1 16 16 ARG H H 1 8.244 0.004 . 1 . . . A 16 ARG H . 17500 1 125 . 1 1 16 16 ARG HA H 1 3.888 0.002 . 1 . . . A 16 ARG HA . 17500 1 126 . 1 1 16 16 ARG HB2 H 1 2.040 0.004 . 2 . . . A 16 ARG HB2 . 17500 1 127 . 1 1 16 16 ARG HB3 H 1 1.845 0.005 . 2 . . . A 16 ARG HB3 . 17500 1 128 . 1 1 16 16 ARG HG2 H 1 1.718 0.010 . 2 . . . A 16 ARG HG2 . 17500 1 129 . 1 1 16 16 ARG HG3 H 1 1.610 0.007 . 2 . . . A 16 ARG HG3 . 17500 1 130 . 1 1 16 16 ARG HD2 H 1 3.180 0.002 . 2 . . . A 16 ARG HD2 . 17500 1 131 . 1 1 16 16 ARG HD3 H 1 3.180 0.002 . 2 . . . A 16 ARG HD3 . 17500 1 132 . 1 1 16 16 ARG HE H 1 7.535 0.002 . 1 . . . A 16 ARG HE . 17500 1 133 . 1 1 17 17 ASP H H 1 8.288 0.001 . 1 . . . A 17 ASP H . 17500 1 134 . 1 1 17 17 ASP HA H 1 4.495 0.003 . 1 . . . A 17 ASP HA . 17500 1 135 . 1 1 17 17 ASP HB2 H 1 2.706 0.016 . 2 . . . A 17 ASP HB2 . 17500 1 136 . 1 1 17 17 ASP HB3 H 1 2.706 0.016 . 2 . . . A 17 ASP HB3 . 17500 1 137 . 1 1 18 18 GLY H H 1 7.989 0.002 . 1 . . . A 18 GLY H . 17500 1 138 . 1 1 18 18 GLY HA2 H 1 3.937 0.002 . 2 . . . A 18 GLY HA2 . 17500 1 139 . 1 1 18 18 GLY HA3 H 1 3.832 0.002 . 2 . . . A 18 GLY HA3 . 17500 1 140 . 1 1 19 19 ILE H H 1 8.024 0.001 . 1 . . . A 19 ILE H . 17500 1 141 . 1 1 19 19 ILE HA H 1 3.882 0.003 . 1 . . . A 19 ILE HA . 17500 1 142 . 1 1 19 19 ILE HB H 1 1.971 0.006 . 1 . . . A 19 ILE HB . 17500 1 143 . 1 1 19 19 ILE HG12 H 1 1.680 0.005 . 2 . . . A 19 ILE HG12 . 17500 1 144 . 1 1 19 19 ILE HG13 H 1 1.178 0.014 . 2 . . . A 19 ILE HG13 . 17500 1 145 . 1 1 19 19 ILE HG21 H 1 0.898 0.003 . 1 . . . A 19 ILE HG21 . 17500 1 146 . 1 1 19 19 ILE HG22 H 1 0.898 0.003 . 1 . . . A 19 ILE HG22 . 17500 1 147 . 1 1 19 19 ILE HG23 H 1 0.898 0.003 . 1 . . . A 19 ILE HG23 . 17500 1 148 . 1 1 19 19 ILE HD11 H 1 0.824 0.004 . 1 . . . A 19 ILE HD11 . 17500 1 149 . 1 1 19 19 ILE HD12 H 1 0.824 0.004 . 1 . . . A 19 ILE HD12 . 17500 1 150 . 1 1 19 19 ILE HD13 H 1 0.824 0.004 . 1 . . . A 19 ILE HD13 . 17500 1 151 . 1 1 20 20 ILE H H 1 7.709 0.005 . 1 . . . A 20 ILE H . 17500 1 152 . 1 1 20 20 ILE HA H 1 3.973 0.007 . 1 . . . A 20 ILE HA . 17500 1 153 . 1 1 20 20 ILE HB H 1 1.900 0.000 . 1 . . . A 20 ILE HB . 17500 1 154 . 1 1 20 20 ILE HG12 H 1 1.579 0.003 . 2 . . . A 20 ILE HG12 . 17500 1 155 . 1 1 20 20 ILE HG13 H 1 1.579 0.003 . 2 . . . A 20 ILE HG13 . 17500 1 156 . 1 1 20 20 ILE HG21 H 1 1.215 0.010 . 1 . . . A 20 ILE HG21 . 17500 1 157 . 1 1 20 20 ILE HG22 H 1 1.215 0.010 . 1 . . . A 20 ILE HG22 . 17500 1 158 . 1 1 20 20 ILE HG23 H 1 1.215 0.010 . 1 . . . A 20 ILE HG23 . 17500 1 159 . 1 1 20 20 ILE HD11 H 1 0.907 0.013 . 1 . . . A 20 ILE HD11 . 17500 1 160 . 1 1 20 20 ILE HD12 H 1 0.907 0.013 . 1 . . . A 20 ILE HD12 . 17500 1 161 . 1 1 20 20 ILE HD13 H 1 0.907 0.013 . 1 . . . A 20 ILE HD13 . 17500 1 162 . 1 1 21 21 LYS H H 1 7.954 0.004 . 1 . . . A 21 LYS H . 17500 1 163 . 1 1 21 21 LYS HA H 1 4.256 0.006 . 1 . . . A 21 LYS HA . 17500 1 164 . 1 1 21 21 LYS HB2 H 1 1.909 0.004 . 2 . . . A 21 LYS HB2 . 17500 1 165 . 1 1 21 21 LYS HB3 H 1 1.831 0.006 . 2 . . . A 21 LYS HB3 . 17500 1 166 . 1 1 21 21 LYS HG2 H 1 1.504 0.007 . 2 . . . A 21 LYS HG2 . 17500 1 167 . 1 1 21 21 LYS HG3 H 1 1.504 0.007 . 2 . . . A 21 LYS HG3 . 17500 1 168 . 1 1 21 21 LYS HD2 H 1 1.675 0.002 . 2 . . . A 21 LYS HD2 . 17500 1 169 . 1 1 21 21 LYS HD3 H 1 1.675 0.002 . 2 . . . A 21 LYS HD3 . 17500 1 170 . 1 1 21 21 LYS HE2 H 1 2.983 0.001 . 2 . . . A 21 LYS HE2 . 17500 1 171 . 1 1 21 21 LYS HE3 H 1 2.983 0.001 . 2 . . . A 21 LYS HE3 . 17500 1 172 . 1 1 22 22 ALA H H 1 8.056 0.003 . 1 . . . A 22 ALA H . 17500 1 173 . 1 1 22 22 ALA HA H 1 4.265 0.003 . 1 . . . A 22 ALA HA . 17500 1 174 . 1 1 22 22 ALA HB1 H 1 1.442 0.002 . 1 . . . A 22 ALA HB1 . 17500 1 175 . 1 1 22 22 ALA HB2 H 1 1.442 0.002 . 1 . . . A 22 ALA HB2 . 17500 1 176 . 1 1 22 22 ALA HB3 H 1 1.442 0.002 . 1 . . . A 22 ALA HB3 . 17500 1 177 . 1 1 23 23 GLY H H 1 8.168 0.002 . 1 . . . A 23 GLY H . 17500 1 178 . 1 1 23 23 GLY HA2 H 1 4.123 0.002 . 2 . . . A 23 GLY HA2 . 17500 1 179 . 1 1 23 23 GLY HA3 H 1 3.938 0.003 . 2 . . . A 23 GLY HA3 . 17500 1 180 . 1 1 24 24 PRO HA H 1 4.392 0.002 . 1 . . . A 24 PRO HA . 17500 1 181 . 1 1 24 24 PRO HB2 H 1 2.061 0.002 . 2 . . . A 24 PRO HB2 . 17500 1 182 . 1 1 24 24 PRO HB3 H 1 2.354 0.004 . 2 . . . A 24 PRO HB3 . 17500 1 183 . 1 1 24 24 PRO HG2 H 1 1.985 0.001 . 2 . . . A 24 PRO HG2 . 17500 1 184 . 1 1 24 24 PRO HG3 H 1 1.899 0.005 . 2 . . . A 24 PRO HG3 . 17500 1 185 . 1 1 24 24 PRO HD2 H 1 3.675 0.009 . 2 . . . A 24 PRO HD2 . 17500 1 186 . 1 1 24 24 PRO HD3 H 1 3.675 0.009 . 2 . . . A 24 PRO HD3 . 17500 1 187 . 1 1 25 25 ALA H H 1 8.092 0.001 . 1 . . . A 25 ALA H . 17500 1 188 . 1 1 25 25 ALA HA H 1 4.197 0.008 . 1 . . . A 25 ALA HA . 17500 1 189 . 1 1 25 25 ALA HB1 H 1 1.454 0.003 . 1 . . . A 25 ALA HB1 . 17500 1 190 . 1 1 25 25 ALA HB2 H 1 1.454 0.003 . 1 . . . A 25 ALA HB2 . 17500 1 191 . 1 1 25 25 ALA HB3 H 1 1.454 0.003 . 1 . . . A 25 ALA HB3 . 17500 1 192 . 1 1 26 26 VAL H H 1 7.794 0.001 . 1 . . . A 26 VAL H . 17500 1 193 . 1 1 26 26 VAL HA H 1 3.937 0.004 . 1 . . . A 26 VAL HA . 17500 1 194 . 1 1 26 26 VAL HB H 1 2.199 0.003 . 1 . . . A 26 VAL HB . 17500 1 195 . 1 1 26 26 VAL HG11 H 1 1.043 0.002 . 2 . . . A 26 VAL HG11 . 17500 1 196 . 1 1 26 26 VAL HG12 H 1 1.043 0.002 . 2 . . . A 26 VAL HG12 . 17500 1 197 . 1 1 26 26 VAL HG13 H 1 1.043 0.002 . 2 . . . A 26 VAL HG13 . 17500 1 198 . 1 1 26 26 VAL HG21 H 1 0.945 0.004 . 2 . . . A 26 VAL HG21 . 17500 1 199 . 1 1 26 26 VAL HG22 H 1 0.945 0.004 . 2 . . . A 26 VAL HG22 . 17500 1 200 . 1 1 26 26 VAL HG23 H 1 0.945 0.004 . 2 . . . A 26 VAL HG23 . 17500 1 201 . 1 1 27 27 ALA H H 1 7.986 0.007 . 1 . . . A 27 ALA H . 17500 1 202 . 1 1 27 27 ALA HA H 1 4.213 0.004 . 1 . . . A 27 ALA HA . 17500 1 203 . 1 1 27 27 ALA HB1 H 1 1.457 0.002 . 1 . . . A 27 ALA HB1 . 17500 1 204 . 1 1 27 27 ALA HB2 H 1 1.457 0.002 . 1 . . . A 27 ALA HB2 . 17500 1 205 . 1 1 27 27 ALA HB3 H 1 1.457 0.002 . 1 . . . A 27 ALA HB3 . 17500 1 206 . 1 1 28 28 VAL H H 1 7.968 0.003 . 1 . . . A 28 VAL H . 17500 1 207 . 1 1 28 28 VAL HA H 1 3.768 0.003 . 1 . . . A 28 VAL HA . 17500 1 208 . 1 1 28 28 VAL HB H 1 2.155 0.008 . 1 . . . A 28 VAL HB . 17500 1 209 . 1 1 28 28 VAL HG11 H 1 1.022 0.003 . 2 . . . A 28 VAL HG11 . 17500 1 210 . 1 1 28 28 VAL HG12 H 1 1.022 0.003 . 2 . . . A 28 VAL HG12 . 17500 1 211 . 1 1 28 28 VAL HG13 H 1 1.022 0.003 . 2 . . . A 28 VAL HG13 . 17500 1 212 . 1 1 28 28 VAL HG21 H 1 0.950 0.003 . 2 . . . A 28 VAL HG21 . 17500 1 213 . 1 1 28 28 VAL HG22 H 1 0.950 0.003 . 2 . . . A 28 VAL HG22 . 17500 1 214 . 1 1 28 28 VAL HG23 H 1 0.950 0.003 . 2 . . . A 28 VAL HG23 . 17500 1 215 . 1 1 29 29 VAL H H 1 7.998 0.002 . 1 . . . A 29 VAL H . 17500 1 216 . 1 1 29 29 VAL HA H 1 3.762 0.014 . 1 . . . A 29 VAL HA . 17500 1 217 . 1 1 29 29 VAL HB H 1 2.177 0.008 . 1 . . . A 29 VAL HB . 17500 1 218 . 1 1 29 29 VAL HG11 H 1 1.012 0.014 . 2 . . . A 29 VAL HG11 . 17500 1 219 . 1 1 29 29 VAL HG12 H 1 1.012 0.014 . 2 . . . A 29 VAL HG12 . 17500 1 220 . 1 1 29 29 VAL HG13 H 1 1.012 0.014 . 2 . . . A 29 VAL HG13 . 17500 1 221 . 1 1 29 29 VAL HG21 H 1 0.916 0.016 . 2 . . . A 29 VAL HG21 . 17500 1 222 . 1 1 29 29 VAL HG22 H 1 0.916 0.016 . 2 . . . A 29 VAL HG22 . 17500 1 223 . 1 1 29 29 VAL HG23 H 1 0.916 0.016 . 2 . . . A 29 VAL HG23 . 17500 1 224 . 1 1 30 30 GLY H H 1 8.285 0.002 . 1 . . . A 30 GLY H . 17500 1 225 . 1 1 30 30 GLY HA2 H 1 3.942 0.003 . 2 . . . A 30 GLY HA2 . 17500 1 226 . 1 1 30 30 GLY HA3 H 1 3.839 0.004 . 2 . . . A 30 GLY HA3 . 17500 1 227 . 1 1 31 31 GLN H H 1 7.965 0.002 . 1 . . . A 31 GLN H . 17500 1 228 . 1 1 31 31 GLN HA H 1 4.242 0.004 . 1 . . . A 31 GLN HA . 17500 1 229 . 1 1 31 31 GLN HB2 H 1 2.141 0.007 . 2 . . . A 31 GLN HB2 . 17500 1 230 . 1 1 31 31 GLN HB3 H 1 2.141 0.007 . 2 . . . A 31 GLN HB3 . 17500 1 231 . 1 1 31 31 GLN HG2 H 1 2.410 0.003 . 2 . . . A 31 GLN HG2 . 17500 1 232 . 1 1 31 31 GLN HG3 H 1 2.410 0.003 . 2 . . . A 31 GLN HG3 . 17500 1 233 . 1 1 31 31 GLN HE21 H 1 6.762 0.001 . 2 . . . A 31 GLN HE21 . 17500 1 234 . 1 1 31 31 GLN HE22 H 1 7.413 0.000 . 2 . . . A 31 GLN HE22 . 17500 1 235 . 1 1 32 32 ALA H H 1 8.265 0.005 . 1 . . . A 32 ALA H . 17500 1 236 . 1 1 32 32 ALA HA H 1 4.106 0.020 . 1 . . . A 32 ALA HA . 17500 1 237 . 1 1 32 32 ALA HB1 H 1 1.458 0.007 . 1 . . . A 32 ALA HB1 . 17500 1 238 . 1 1 32 32 ALA HB2 H 1 1.458 0.007 . 1 . . . A 32 ALA HB2 . 17500 1 239 . 1 1 32 32 ALA HB3 H 1 1.458 0.007 . 1 . . . A 32 ALA HB3 . 17500 1 240 . 1 1 33 33 ALA H H 1 8.244 0.002 . 1 . . . A 33 ALA H . 17500 1 241 . 1 1 33 33 ALA HA H 1 4.083 0.011 . 1 . . . A 33 ALA HA . 17500 1 242 . 1 1 33 33 ALA HB1 H 1 1.461 0.005 . 1 . . . A 33 ALA HB1 . 17500 1 243 . 1 1 33 33 ALA HB2 H 1 1.461 0.005 . 1 . . . A 33 ALA HB2 . 17500 1 244 . 1 1 33 33 ALA HB3 H 1 1.461 0.005 . 1 . . . A 33 ALA HB3 . 17500 1 245 . 1 1 34 34 THR H H 1 7.763 0.001 . 1 . . . A 34 THR H . 17500 1 246 . 1 1 34 34 THR HA H 1 4.278 0.005 . 1 . . . A 34 THR HA . 17500 1 247 . 1 1 34 34 THR HB H 1 4.066 0.002 . 1 . . . A 34 THR HB . 17500 1 248 . 1 1 34 34 THR HG21 H 1 1.256 0.002 . 1 . . . A 34 THR HG21 . 17500 1 249 . 1 1 34 34 THR HG22 H 1 1.256 0.002 . 1 . . . A 34 THR HG22 . 17500 1 250 . 1 1 34 34 THR HG23 H 1 1.256 0.002 . 1 . . . A 34 THR HG23 . 17500 1 251 . 1 1 35 35 VAL H H 1 7.738 0.001 . 1 . . . A 35 VAL H . 17500 1 252 . 1 1 35 35 VAL HA H 1 3.940 0.007 . 1 . . . A 35 VAL HA . 17500 1 253 . 1 1 35 35 VAL HB H 1 2.191 0.006 . 1 . . . A 35 VAL HB . 17500 1 254 . 1 1 35 35 VAL HG11 H 1 1.033 0.006 . 2 . . . A 35 VAL HG11 . 17500 1 255 . 1 1 35 35 VAL HG12 H 1 1.033 0.006 . 2 . . . A 35 VAL HG12 . 17500 1 256 . 1 1 35 35 VAL HG13 H 1 1.033 0.006 . 2 . . . A 35 VAL HG13 . 17500 1 257 . 1 1 35 35 VAL HG21 H 1 0.944 0.001 . 2 . . . A 35 VAL HG21 . 17500 1 258 . 1 1 35 35 VAL HG22 H 1 0.944 0.001 . 2 . . . A 35 VAL HG22 . 17500 1 259 . 1 1 35 35 VAL HG23 H 1 0.944 0.001 . 2 . . . A 35 VAL HG23 . 17500 1 260 . 1 1 36 36 VAL H H 1 7.796 0.003 . 1 . . . A 36 VAL H . 17500 1 261 . 1 1 36 36 VAL HA H 1 3.935 0.006 . 1 . . . A 36 VAL HA . 17500 1 262 . 1 1 36 36 VAL HB H 1 2.136 0.003 . 1 . . . A 36 VAL HB . 17500 1 263 . 1 1 36 36 VAL HG11 H 1 0.983 0.003 . 2 . . . A 36 VAL HG11 . 17500 1 264 . 1 1 36 36 VAL HG12 H 1 0.983 0.003 . 2 . . . A 36 VAL HG12 . 17500 1 265 . 1 1 36 36 VAL HG13 H 1 0.983 0.003 . 2 . . . A 36 VAL HG13 . 17500 1 266 . 1 1 36 36 VAL HG21 H 1 0.947 0.003 . 2 . . . A 36 VAL HG21 . 17500 1 267 . 1 1 36 36 VAL HG22 H 1 0.947 0.003 . 2 . . . A 36 VAL HG22 . 17500 1 268 . 1 1 36 36 VAL HG23 H 1 0.947 0.003 . 2 . . . A 36 VAL HG23 . 17500 1 269 . 1 1 37 37 LYS H H 1 7.898 0.002 . 1 . . . A 37 LYS H . 17500 1 270 . 1 1 37 37 LYS HA H 1 4.167 0.002 . 1 . . . A 37 LYS HA . 17500 1 271 . 1 1 37 37 LYS HB2 H 1 1.859 0.008 . 2 . . . A 37 LYS HB2 . 17500 1 272 . 1 1 37 37 LYS HB3 H 1 1.805 0.011 . 2 . . . A 37 LYS HB3 . 17500 1 273 . 1 1 37 37 LYS HG2 H 1 1.528 0.005 . 2 . . . A 37 LYS HG2 . 17500 1 274 . 1 1 37 37 LYS HG3 H 1 1.471 0.027 . 2 . . . A 37 LYS HG3 . 17500 1 275 . 1 1 37 37 LYS HD2 H 1 1.670 0.003 . 2 . . . A 37 LYS HD2 . 17500 1 276 . 1 1 37 37 LYS HD3 H 1 1.670 0.003 . 2 . . . A 37 LYS HD3 . 17500 1 277 . 1 1 37 37 LYS HE2 H 1 2.958 0.012 . 2 . . . A 37 LYS HE2 . 17500 1 278 . 1 1 37 37 LYS HE3 H 1 2.958 0.012 . 2 . . . A 37 LYS HE3 . 17500 1 stop_ save_