data_20016 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20016 _Entry.Title ; NMR structure of Temporin-SHa in micellar SDS ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-04-09 _Entry.Accession_date 2008-04-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Feten Abbassi . . . 20016 2 Cecile Galanth . . . 20016 3 Olivier Lequin . . . 20016 4 Kazuko Saito . . . 20016 5 Christophe Piesse . . . 20016 6 Loussin Zargarian . . . 20016 7 Khaled Hani . . . 20016 8 Pierre Nicolas . . . 20016 9 Mohamed Amiche . . . 20016 10 Ali Ladram . . . 20016 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' . 20016 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'UPMC Univ Paris 06' . 20016 2 . CNRS . 20016 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'amphibian skin' . 20016 'antimicrobial peptide' . 20016 'Rana (Pelophylax) saharica' . 20016 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20016 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 48 20016 '1H chemical shifts' 103 20016 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 . . 2010-06-03 2008-04-09 update BMRB 'edit entity/assembly name' 20016 1 . . 2009-01-16 2008-04-09 original author 'original release' 20016 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 20017 'antimicrobial peptide, FLPIVTNLLSGLL' 20016 BMRB 20018 'antimicrobial peptide, FLSHIAGFLSNLF' 20016 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20016 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18795798 _Citation.Full_citation . _Citation.Title ; Solution structure and model membrane interactions of temporins-SH, antimicrobial peptides from amphibian skin. A NMR spectroscopy and differential scanning calorimetry study ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 40 _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 10513 _Citation.Page_last 10525 _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 Feten Abbassi . . . 20016 1 2 Cecile Galanth . . . 20016 1 3 Mohamed Amiche . . . 20016 1 4 Kazuko Saito . . . 20016 1 5 Christophe Piesse . . . 20016 1 6 Loussine Zargarian . . . 20016 1 7 Khaled Hani . . . 20016 1 8 Pierre Nicolas . . . 20016 1 9 Olivier Lequin . . . 20016 1 10 Ali Ladram . . . 20016 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20016 _Assembly.ID 1 _Assembly.Name Temporin-SHa _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 Temporin-SHa 1 $entity A . yes native no no . . . 20016 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 20016 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Temporin-SHa _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 FLSGIVGMLGKLFX _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 14 _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 1382.743 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . EMBL AM74899 . Temporin-SHa . . . . . . . . . . . . . . 20016 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'antimicrobial peptide' 20016 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 . PHE . 20016 1 2 . LEU . 20016 1 3 . SER . 20016 1 4 . GLY . 20016 1 5 . ILE . 20016 1 6 . VAL . 20016 1 7 . GLY . 20016 1 8 . MET . 20016 1 9 . LEU . 20016 1 10 . GLY . 20016 1 11 . LYS . 20016 1 12 . LEU . 20016 1 13 . PHE . 20016 1 14 . NH2 . 20016 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 . PHE 1 1 20016 1 . LEU 2 2 20016 1 . SER 3 3 20016 1 . GLY 4 4 20016 1 . ILE 5 5 20016 1 . VAL 6 6 20016 1 . GLY 7 7 20016 1 . MET 8 8 20016 1 . LEU 9 9 20016 1 . GLY 10 10 20016 1 . LYS 11 11 20016 1 . LEU 12 12 20016 1 . PHE 13 13 20016 1 . NH2 14 14 20016 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 20016 _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 . 70019 organism . 'Rana saharica' 'Rana saharica' . . Eukaryota Metazoa Rana saharica . . . . . . . . . . . . . . . . . . . . . 20016 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 20016 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20016 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 20016 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'OpenEye OEToolkits' _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 . _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 20016 NH2 N SMILES ACDLabs 10.04 20016 NH2 [NH2] SMILES CACTVS 3.341 20016 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 20016 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 20016 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20016 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 20016 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 20016 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20016 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 . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 20016 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 20016 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 20016 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 . 20016 NH2 2 . SING N HN2 no N 2 . 20016 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20016 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '80 mM 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 entity 'natural abundance' . . 1 $entity . . 1.5 . . mM . . . . 20016 1 2 SDS '[U-99% 2H]' . . . . . . 80 . . mM . . . . 20016 1 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 20016 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 20016 _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 . pH 20016 1 temperature 309.5 0.2 K 20016 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 20016 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 20016 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20016 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 20016 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'TCI cryoprobe' _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 20016 _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 'TCI cryoprobe' . . 20016 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 20016 _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 . . . . . . . . . . . . . . . . 20016 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20016 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20016 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 20016 _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 carbons' . . . . ppm 0 internal direct 1 . . . . . . . . . 20016 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 20016 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 20016 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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' . . . 20016 1 2 '2D 1H-1H TOCSY' . . . 20016 1 3 '2D 1H-13C HSQC' . . . 20016 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 $XEASY . . 20016 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 PHE HA H 1 4.282 0.01 . 1 . . . . 1 PHE HA . 20016 1 2 . 1 1 1 1 PHE HB2 H 1 3.229 0.01 . 2 . . . . 1 PHE HB2 . 20016 1 3 . 1 1 1 1 PHE HB3 H 1 3.179 0.01 . 2 . . . . 1 PHE HB3 . 20016 1 4 . 1 1 1 1 PHE HD1 H 1 7.335 0.01 . 3 . . . . 1 PHE QD . 20016 1 5 . 1 1 1 1 PHE HD2 H 1 7.335 0.01 . 3 . . . . 1 PHE QD . 20016 1 6 . 1 1 1 1 PHE HE1 H 1 7.254 0.01 . 3 . . . . 1 PHE QE . 20016 1 7 . 1 1 1 1 PHE HE2 H 1 7.254 0.01 . 3 . . . . 1 PHE QE . 20016 1 8 . 1 1 1 1 PHE CD1 C 13 131.517 0.10 . 5 . . . . 1 PHE CD1 . 20016 1 9 . 1 1 1 1 PHE CD2 C 13 131.517 0.10 . 5 . . . . 1 PHE CD2 . 20016 1 10 . 1 1 1 1 PHE CE1 C 13 130.828 0.10 . 5 . . . . 1 PHE CE1 . 20016 1 11 . 1 1 1 1 PHE CE2 C 13 130.828 0.10 . 5 . . . . 1 PHE CE2 . 20016 1 12 . 1 1 2 2 LEU H H 1 8.329 0.01 . 1 . . . . 2 LEU HN . 20016 1 13 . 1 1 2 2 LEU HA H 1 4.089 0.01 . 1 . . . . 2 LEU HA . 20016 1 14 . 1 1 2 2 LEU HB2 H 1 1.695 0.01 . 2 . . . . 2 LEU HB2 . 20016 1 15 . 1 1 2 2 LEU HB3 H 1 1.629 0.01 . 2 . . . . 2 LEU HB3 . 20016 1 16 . 1 1 2 2 LEU HD11 H 1 0.869 0.01 . 2 . . . . 2 LEU MD1 . 20016 1 17 . 1 1 2 2 LEU HD12 H 1 0.869 0.01 . 2 . . . . 2 LEU MD1 . 20016 1 18 . 1 1 2 2 LEU HD13 H 1 0.869 0.01 . 2 . . . . 2 LEU MD1 . 20016 1 19 . 1 1 2 2 LEU HD21 H 1 0.838 0.01 . 2 . . . . 2 LEU MD2 . 20016 1 20 . 1 1 2 2 LEU HD22 H 1 0.838 0.01 . 2 . . . . 2 LEU MD2 . 20016 1 21 . 1 1 2 2 LEU HD23 H 1 0.838 0.01 . 2 . . . . 2 LEU MD2 . 20016 1 22 . 1 1 2 2 LEU HG H 1 1.329 0.01 . 1 . . . . 2 LEU HG . 20016 1 23 . 1 1 2 2 LEU CA C 13 56.671 0.10 . 1 . . . . 2 LEU CA . 20016 1 24 . 1 1 2 2 LEU CB C 13 40.936 0.10 . 1 . . . . 2 LEU CB . 20016 1 25 . 1 1 2 2 LEU CD1 C 13 25.582 0.10 . 2 . . . . 2 LEU CD1 . 20016 1 26 . 1 1 2 2 LEU CD2 C 13 23.779 0.10 . 2 . . . . 2 LEU CD2 . 20016 1 27 . 1 1 2 2 LEU CG C 13 26.926 0.10 . 1 . . . . 2 LEU CG . 20016 1 28 . 1 1 3 3 SER H H 1 8.225 0.01 . 1 . . . . 3 SER HN . 20016 1 29 . 1 1 3 3 SER HA H 1 4.194 0.01 . 1 . . . . 3 SER HA . 20016 1 30 . 1 1 3 3 SER HB2 H 1 3.924 0.01 . 2 . . . . 3 SER QB . 20016 1 31 . 1 1 3 3 SER HB3 H 1 3.924 0.01 . 2 . . . . 3 SER QB . 20016 1 32 . 1 1 3 3 SER CA C 13 60.908 0.10 . 1 . . . . 3 SER CA . 20016 1 33 . 1 1 3 3 SER CB C 13 62.821 0.10 . 1 . . . . 3 SER CB . 20016 1 34 . 1 1 4 4 GLY H H 1 8.314 0.01 . 1 . . . . 4 GLY HN . 20016 1 35 . 1 1 4 4 GLY HA2 H 1 4.018 0.01 . 2 . . . . 4 GLY QA . 20016 1 36 . 1 1 4 4 GLY HA3 H 1 4.018 0.01 . 2 . . . . 4 GLY QA . 20016 1 37 . 1 1 4 4 GLY CA C 13 46.226 0.10 . 1 . . . . 4 GLY CA . 20016 1 38 . 1 1 5 5 ILE H H 1 7.765 0.01 . 1 . . . . 5 ILE HN . 20016 1 39 . 1 1 5 5 ILE HA H 1 3.956 0.01 . 1 . . . . 5 ILE HA . 20016 1 40 . 1 1 5 5 ILE HB H 1 2.026 0.01 . 1 . . . . 5 ILE HB . 20016 1 41 . 1 1 5 5 ILE HD11 H 1 0.919 0.01 . 1 . . . . 5 ILE MD . 20016 1 42 . 1 1 5 5 ILE HD12 H 1 0.919 0.01 . 1 . . . . 5 ILE MD . 20016 1 43 . 1 1 5 5 ILE HD13 H 1 0.919 0.01 . 1 . . . . 5 ILE MD . 20016 1 44 . 1 1 5 5 ILE HG12 H 1 1.648 0.01 . 2 . . . . 5 ILE HG12 . 20016 1 45 . 1 1 5 5 ILE HG13 H 1 1.277 0.01 . 2 . . . . 5 ILE HG13 . 20016 1 46 . 1 1 5 5 ILE HG21 H 1 0.966 0.01 . 1 . . . . 5 ILE MG . 20016 1 47 . 1 1 5 5 ILE HG22 H 1 0.966 0.01 . 1 . . . . 5 ILE MG . 20016 1 48 . 1 1 5 5 ILE HG23 H 1 0.966 0.01 . 1 . . . . 5 ILE MG . 20016 1 49 . 1 1 5 5 ILE CA C 13 63.992 0.10 . 1 . . . . 5 ILE CA . 20016 1 50 . 1 1 5 5 ILE CB C 13 37.915 0.10 . 1 . . . . 5 ILE CB . 20016 1 51 . 1 1 5 5 ILE CD1 C 13 13.443 0.10 . 1 . . . . 5 ILE CD1 . 20016 1 52 . 1 1 5 5 ILE CG1 C 13 28.937 0.10 . 1 . . . . 5 ILE CG1 . 20016 1 53 . 1 1 5 5 ILE CG2 C 13 17.739 0.10 . 1 . . . . 5 ILE CG2 . 20016 1 54 . 1 1 6 6 VAL H H 1 8.071 0.01 . 1 . . . . 6 VAL HN . 20016 1 55 . 1 1 6 6 VAL HA H 1 3.625 0.01 . 1 . . . . 6 VAL HA . 20016 1 56 . 1 1 6 6 VAL HB H 1 2.146 0.01 . 1 . . . . 6 VAL HB . 20016 1 57 . 1 1 6 6 VAL HG11 H 1 1.002 0.01 . 1 . . . . 6 VAL MG1 . 20016 1 58 . 1 1 6 6 VAL HG12 H 1 1.002 0.01 . 1 . . . . 6 VAL MG1 . 20016 1 59 . 1 1 6 6 VAL HG13 H 1 1.002 0.01 . 1 . . . . 6 VAL MG1 . 20016 1 60 . 1 1 6 6 VAL HG21 H 1 1.094 0.01 . 1 . . . . 6 VAL MG2 . 20016 1 61 . 1 1 6 6 VAL HG22 H 1 1.094 0.01 . 1 . . . . 6 VAL MG2 . 20016 1 62 . 1 1 6 6 VAL HG23 H 1 1.094 0.01 . 1 . . . . 6 VAL MG2 . 20016 1 63 . 1 1 6 6 VAL CA C 13 67.001 0.10 . 1 . . . . 6 VAL CA . 20016 1 64 . 1 1 6 6 VAL CB C 13 31.434 0.10 . 1 . . . . 6 VAL CB . 20016 1 65 . 1 1 6 6 VAL CG1 C 13 21.458 0.10 . 1 . . . . 6 VAL CG1 . 20016 1 66 . 1 1 6 6 VAL CG2 C 13 23.119 0.10 . 1 . . . . 6 VAL CG2 . 20016 1 67 . 1 1 7 7 GLY H H 1 8.095 0.01 . 1 . . . . 7 GLY HN . 20016 1 68 . 1 1 7 7 GLY HA2 H 1 3.951 0.01 . 2 . . . . 7 GLY HA2 . 20016 1 69 . 1 1 7 7 GLY HA3 H 1 3.920 0.01 . 2 . . . . 7 GLY HA3 . 20016 1 70 . 1 1 7 7 GLY CA C 13 46.610 0.10 . 1 . . . . 7 GLY CA . 20016 1 71 . 1 1 8 8 MET H H 1 7.832 0.01 . 1 . . . . 8 MET HN . 20016 1 72 . 1 1 8 8 MET HA H 1 4.300 0.01 . 1 . . . . 8 MET HA . 20016 1 73 . 1 1 8 8 MET HB2 H 1 2.291 0.01 . 2 . . . . 8 MET HB2 . 20016 1 74 . 1 1 8 8 MET HB3 H 1 2.138 0.01 . 2 . . . . 8 MET HB3 . 20016 1 75 . 1 1 8 8 MET HE1 H 1 2.077 0.01 . 1 . . . . 8 MET ME . 20016 1 76 . 1 1 8 8 MET HE2 H 1 2.077 0.01 . 1 . . . . 8 MET ME . 20016 1 77 . 1 1 8 8 MET HE3 H 1 2.077 0.01 . 1 . . . . 8 MET ME . 20016 1 78 . 1 1 8 8 MET HG2 H 1 2.667 0.01 . 2 . . . . 8 MET HG2 . 20016 1 79 . 1 1 8 8 MET HG3 H 1 2.614 0.01 . 2 . . . . 8 MET HG3 . 20016 1 80 . 1 1 8 8 MET CA C 13 58.172 0.10 . 1 . . . . 8 MET CA . 20016 1 81 . 1 1 8 8 MET CB C 13 32.605 0.10 . 1 . . . . 8 MET CB . 20016 1 82 . 1 1 8 8 MET CE C 13 17.324 0.10 . 1 . . . . 8 MET CE . 20016 1 83 . 1 1 8 8 MET CG C 13 32.478 0.10 . 1 . . . . 8 MET CG . 20016 1 84 . 1 1 9 9 LEU H H 1 8.249 0.01 . 1 . . . . 9 LEU HN . 20016 1 85 . 1 1 9 9 LEU HA H 1 4.140 0.01 . 1 . . . . 9 LEU HA . 20016 1 86 . 1 1 9 9 LEU HB2 H 1 2.052 0.01 . 1 . . . . 9 LEU HB2 . 20016 1 87 . 1 1 9 9 LEU HB3 H 1 1.581 0.01 . 1 . . . . 9 LEU HB3 . 20016 1 88 . 1 1 9 9 LEU HD11 H 1 0.970 0.01 . 2 . . . . 9 LEU MD1 . 20016 1 89 . 1 1 9 9 LEU HD12 H 1 0.970 0.01 . 2 . . . . 9 LEU MD1 . 20016 1 90 . 1 1 9 9 LEU HD13 H 1 0.970 0.01 . 2 . . . . 9 LEU MD1 . 20016 1 91 . 1 1 9 9 LEU HD21 H 1 0.965 0.01 . 2 . . . . 9 LEU MD2 . 20016 1 92 . 1 1 9 9 LEU HD22 H 1 0.965 0.01 . 2 . . . . 9 LEU MD2 . 20016 1 93 . 1 1 9 9 LEU HD23 H 1 0.965 0.01 . 2 . . . . 9 LEU MD2 . 20016 1 94 . 1 1 9 9 LEU HG H 1 2.010 0.01 . 1 . . . . 9 LEU HG . 20016 1 95 . 1 1 9 9 LEU CA C 13 57.868 0.10 . 1 . . . . 9 LEU CA . 20016 1 96 . 1 1 9 9 LEU CB C 13 41.606 0.10 . 1 . . . . 9 LEU CB . 20016 1 97 . 1 1 9 9 LEU CD1 C 13 26.000 0.10 . 2 . . . . 9 LEU CD1 . 20016 1 98 . 1 1 9 9 LEU CD2 C 13 23.303 0.10 . 2 . . . . 9 LEU CD2 . 20016 1 99 . 1 1 9 9 LEU CG C 13 27.026 0.10 . 1 . . . . 9 LEU CG . 20016 1 100 . 1 1 10 10 GLY H H 1 8.333 0.01 . 1 . . . . 10 GLY HN . 20016 1 101 . 1 1 10 10 GLY HA2 H 1 3.976 0.01 . 2 . . . . 10 GLY HA2 . 20016 1 102 . 1 1 10 10 GLY HA3 H 1 3.915 0.01 . 2 . . . . 10 GLY HA3 . 20016 1 103 . 1 1 10 10 GLY CA C 13 46.848 0.10 . 1 . . . . 10 GLY CA . 20016 1 104 . 1 1 11 11 LYS H H 1 7.607 0.01 . 1 . . . . 11 LYS HN . 20016 1 105 . 1 1 11 11 LYS HA H 1 4.166 0.01 . 1 . . . . 11 LYS HA . 20016 1 106 . 1 1 11 11 LYS HB2 H 1 1.967 0.01 . 2 . . . . 11 LYS QB . 20016 1 107 . 1 1 11 11 LYS HB3 H 1 1.967 0.01 . 2 . . . . 11 LYS QB . 20016 1 108 . 1 1 11 11 LYS HD2 H 1 1.726 0.01 . 2 . . . . 11 LYS QD . 20016 1 109 . 1 1 11 11 LYS HD3 H 1 1.726 0.01 . 2 . . . . 11 LYS QD . 20016 1 110 . 1 1 11 11 LYS HE2 H 1 3.002 0.01 . 2 . . . . 11 LYS QE . 20016 1 111 . 1 1 11 11 LYS HE3 H 1 3.002 0.01 . 2 . . . . 11 LYS QE . 20016 1 112 . 1 1 11 11 LYS HG2 H 1 1.600 0.01 . 2 . . . . 11 LYS HG2 . 20016 1 113 . 1 1 11 11 LYS HG3 H 1 1.479 0.01 . 2 . . . . 11 LYS HG3 . 20016 1 114 . 1 1 11 11 LYS CA C 13 58.191 0.10 . 1 . . . . 11 LYS CA . 20016 1 115 . 1 1 11 11 LYS CB C 13 32.521 0.10 . 1 . . . . 11 LYS CB . 20016 1 116 . 1 1 11 11 LYS CD C 13 29.098 0.10 . 1 . . . . 11 LYS CD . 20016 1 117 . 1 1 11 11 LYS CE C 13 42.037 0.10 . 1 . . . . 11 LYS CE . 20016 1 118 . 1 1 11 11 LYS CG C 13 25.140 0.10 . 1 . . . . 11 LYS CG . 20016 1 119 . 1 1 12 12 LEU H H 1 7.718 0.01 . 1 . . . . 12 LEU HN . 20016 1 120 . 1 1 12 12 LEU HA H 1 4.071 0.01 . 1 . . . . 12 LEU HA . 20016 1 121 . 1 1 12 12 LEU HB2 H 1 1.497 0.01 . 2 . . . . 12 LEU HB2 . 20016 1 122 . 1 1 12 12 LEU HB3 H 1 1.085 0.01 . 2 . . . . 12 LEU HB3 . 20016 1 123 . 1 1 12 12 LEU HD11 H 1 0.828 0.01 . 2 . . . . 12 LEU MD1 . 20016 1 124 . 1 1 12 12 LEU HD12 H 1 0.828 0.01 . 2 . . . . 12 LEU MD1 . 20016 1 125 . 1 1 12 12 LEU HD13 H 1 0.828 0.01 . 2 . . . . 12 LEU MD1 . 20016 1 126 . 1 1 12 12 LEU HD21 H 1 0.746 0.01 . 2 . . . . 12 LEU MD2 . 20016 1 127 . 1 1 12 12 LEU HD22 H 1 0.746 0.01 . 2 . . . . 12 LEU MD2 . 20016 1 128 . 1 1 12 12 LEU HD23 H 1 0.746 0.01 . 2 . . . . 12 LEU MD2 . 20016 1 129 . 1 1 12 12 LEU HG H 1 1.510 0.01 . 1 . . . . 12 LEU HG . 20016 1 130 . 1 1 12 12 LEU CA C 13 56.690 0.10 . 1 . . . . 12 LEU CA . 20016 1 131 . 1 1 12 12 LEU CB C 13 42.771 0.10 . 1 . . . . 12 LEU CB . 20016 1 132 . 1 1 12 12 LEU CD1 C 13 25.103 0.10 . 2 . . . . 12 LEU CD1 . 20016 1 133 . 1 1 12 12 LEU CD2 C 13 23.620 0.10 . 2 . . . . 12 LEU CD2 . 20016 1 134 . 1 1 12 12 LEU CG C 13 26.876 0.10 . 1 . . . . 12 LEU CG . 20016 1 135 . 1 1 13 13 PHE H H 1 7.855 0.01 . 1 . . . . 13 PHE HN . 20016 1 136 . 1 1 13 13 PHE HA H 1 4.636 0.01 . 1 . . . . 13 PHE HA . 20016 1 137 . 1 1 13 13 PHE HB2 H 1 3.346 0.01 . 2 . . . . 13 PHE HB2 . 20016 1 138 . 1 1 13 13 PHE HB3 H 1 2.872 0.01 . 2 . . . . 13 PHE HB3 . 20016 1 139 . 1 1 13 13 PHE HD1 H 1 7.354 0.01 . 3 . . . . 13 PHE QD . 20016 1 140 . 1 1 13 13 PHE HD2 H 1 7.354 0.01 . 3 . . . . 13 PHE QD . 20016 1 141 . 1 1 13 13 PHE HE1 H 1 7.233 0.01 . 3 . . . . 13 PHE QE . 20016 1 142 . 1 1 13 13 PHE HE2 H 1 7.233 0.01 . 3 . . . . 13 PHE QE . 20016 1 143 . 1 1 13 13 PHE HZ H 1 7.132 0.01 . 1 . . . . 13 PHE HZ . 20016 1 144 . 1 1 13 13 PHE CA C 13 57.631 0.10 . 1 . . . . 13 PHE CA . 20016 1 145 . 1 1 13 13 PHE CB C 13 40.275 0.10 . 1 . . . . 13 PHE CB . 20016 1 146 . 1 1 13 13 PHE CD1 C 13 132.082 0.10 . 5 . . . . 13 PHE CD1 . 20016 1 147 . 1 1 13 13 PHE CD2 C 13 132.082 0.10 . 5 . . . . 13 PHE CD2 . 20016 1 148 . 1 1 13 13 PHE CE1 C 13 130.911 0.10 . 5 . . . . 13 PHE CE1 . 20016 1 149 . 1 1 13 13 PHE CE2 C 13 130.911 0.10 . 5 . . . . 13 PHE CE2 . 20016 1 150 . 1 1 14 14 NH2 HN1 H 1 7.228 0.01 . 1 . . . . 13 PHE HT1 . 20016 1 151 . 1 1 14 14 NH2 HN2 H 1 7.016 0.01 . 1 . . . . 13 PHE HT2 . 20016 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 8 20016 1 1 9 20016 1 1 146 20016 1 1 147 20016 1 2 10 20016 1 2 11 20016 1 2 148 20016 1 2 149 20016 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20016 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 50 _Conformer_stat_list.Conformer_submitted_total_num 20 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20016 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID minimization 'XPLOR, CHARMM22 forcefield' . . 20016 1 'torsion angle dynamics' DYANA . . 20016 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20016 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Entry_ID 20016 _Constraint_stat_list.ID 1 _Constraint_stat_list.Details . _Constraint_stat_list.Text_data_format . _Constraint_stat_list.Text_data . _Constraint_stat_list.Stats_not_available . _Constraint_stat_list.NOE_interproton_dist_evaluation . _Constraint_stat_list.NOE_pseudoatom_corrections . _Constraint_stat_list.NOE_dist_averaging_method r-6 _Constraint_stat_list.ROE_interproton_dist_evaluation . _Constraint_stat_list.ROE_pseudoatom_corrections . _Constraint_stat_list.ROE_dist_averaging_method . _Constraint_stat_list.NOE_tot_num 108 _Constraint_stat_list.RDC_tot_num . _Constraint_stat_list.Dihedral_angle_tot_num . _Constraint_stat_list.Protein_dihedral_angle_tot_num . _Constraint_stat_list.NA_dihedral_angle_tot_num . _Constraint_stat_list.NOE_intraresidue_tot_num 40 _Constraint_stat_list.NOE_sequential_tot_num 38 _Constraint_stat_list.NOE_medium_range_tot_num 32 _Constraint_stat_list.NOE_long_range_tot_num 0 _Constraint_stat_list.NOE_unique_tot_num . _Constraint_stat_list.NOE_intraresidue_unique_tot_num . _Constraint_stat_list.NOE_sequential_unique_tot_num . _Constraint_stat_list.NOE_medium_range_unique_tot_num . _Constraint_stat_list.NOE_long_range_unique_tot_num . _Constraint_stat_list.NOE_unamb_intramol_tot_num . _Constraint_stat_list.NOE_unamb_intermol_tot_num . _Constraint_stat_list.NOE_ambig_intramol_tot_num . _Constraint_stat_list.NOE_ambig_intermol_tot_num . _Constraint_stat_list.NOE_interentity_tot_num . _Constraint_stat_list.NOE_other_tot_num 0 _Constraint_stat_list.ROE_tot_num . _Constraint_stat_list.ROE_intraresidue_tot_num . _Constraint_stat_list.ROE_sequential_tot_num . _Constraint_stat_list.ROE_medium_range_tot_num . _Constraint_stat_list.ROE_long_range_tot_num . _Constraint_stat_list.ROE_unambig_intramol_tot_num . _Constraint_stat_list.ROE_unambig_intermol_tot_num . _Constraint_stat_list.ROE_ambig_intramol_tot_num . _Constraint_stat_list.ROE_ambig_intermol_tot_num . _Constraint_stat_list.ROE_other_tot_num . _Constraint_stat_list.RDC_HH_tot_num . _Constraint_stat_list.RDC_HNC_tot_num . _Constraint_stat_list.RDC_NH_tot_num . _Constraint_stat_list.RDC_CC_tot_num . _Constraint_stat_list.RDC_CN_i_1_tot_num . _Constraint_stat_list.RDC_CAHA_tot_num . _Constraint_stat_list.RDC_HNHA_tot_num . _Constraint_stat_list.RDC_HNHA_i_1_tot_num . _Constraint_stat_list.RDC_CAC_tot_num . _Constraint_stat_list.RDC_CAN_tot_num . _Constraint_stat_list.RDC_intraresidue_tot_num . _Constraint_stat_list.RDC_sequential_tot_num . _Constraint_stat_list.RDC_medium_range_tot_num . _Constraint_stat_list.RDC_long_range_tot_num . _Constraint_stat_list.RDC_other_tot_num . _Constraint_stat_list.RDC_unambig_intramol_tot_num . _Constraint_stat_list.RDC_unambig_intermol_tot_num . _Constraint_stat_list.RDC_ambig_intramol_tot_num . _Constraint_stat_list.RDC_ambig_intermol_tot_num . _Constraint_stat_list.RDC_intermol_tot_num . _Constraint_stat_list.Protein_phi_angle_tot_num . _Constraint_stat_list.Protein_psi_angle_tot_num . _Constraint_stat_list.Protein_chi_one_angle_tot_num . _Constraint_stat_list.Protein_other_angle_tot_num . _Constraint_stat_list.Protein_ambig_dihedral_tot_num . _Constraint_stat_list.Protein_other_tot_num . _Constraint_stat_list.NA_alpha_angle_tot_num . _Constraint_stat_list.NA_beta_angle_tot_num . _Constraint_stat_list.NA_gamma_angle_tot_num . _Constraint_stat_list.NA_delta_angle_tot_num . _Constraint_stat_list.NA_epsilon_angle_tot_num . _Constraint_stat_list.NA_chi_angle_tot_num . _Constraint_stat_list.NA_sugar_pucker_tot_num . _Constraint_stat_list.NA_other_angle_tot_num . _Constraint_stat_list.NA_amb_dihedral_angle_tot_num . _Constraint_stat_list.NA_other_tot_num . _Constraint_stat_list.H_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_H_bonds_tot_num . _Constraint_stat_list.SS_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_SS_bonds_tot_num . _Constraint_stat_list.Derived_coupling_const_tot_num . _Constraint_stat_list.Derived_CACB_chem_shift_tot_num . _Constraint_stat_list.Derived_1H_chem_shifts_tot_num . _Constraint_stat_list.Derived_photo_cidnps_tot_num . _Constraint_stat_list.Derived_paramag_relax_tot_num . _Constraint_stat_list.Assumed_distances_tot_num . _Constraint_stat_list.Assumed_angles_tot_num . _Constraint_stat_list.Constraints_per_residue_avg . _Constraint_stat_list.Constr_violations_per_residue_avg . _Constraint_stat_list.Dist_constr_violat_stat_calc_method . loop_ _Constraint_stat_list_ens.Constraint_stats_not_available _Constraint_stat_list_ens.Dist_constraint_violation_max _Constraint_stat_list_ens.Upper_dist_constr_violat_max _Constraint_stat_list_ens.Lower_dist_constr_violat_max _Constraint_stat_list_ens.Dist_constraint_violation_avg _Constraint_stat_list_ens.All_dist_rmsd _Constraint_stat_list_ens.All_dist_rmsd_err _Constraint_stat_list_ens.Intraresidue_dist_rmsd _Constraint_stat_list_ens.Intraresidue_dist_rmsd_err _Constraint_stat_list_ens.Sequential_dist_rmsd _Constraint_stat_list_ens.Sequential_dist_rmsd_err _Constraint_stat_list_ens.Short_range_dist_rmsd _Constraint_stat_list_ens.Short_range_dist_rmsd_err _Constraint_stat_list_ens.Long_range_dist_rmsd _Constraint_stat_list_ens.Long_range_dist_rmsd_err _Constraint_stat_list_ens.Unamb_intermol_dist_rmsd _Constraint_stat_list_ens.Unamb_intermol_dist_rmsd_err _Constraint_stat_list_ens.Amb_intermol_dist_rmsd _Constraint_stat_list_ens.Amb_intermol_dist_rmsd_err _Constraint_stat_list_ens.Amb_intramol_dist_rmsd _Constraint_stat_list_ens.Amb_intramol_dist_rmsd_err _Constraint_stat_list_ens.Hydrogen_bond_rmsd _Constraint_stat_list_ens.Hydrogen_bond_rmsd_err _Constraint_stat_list_ens.Dihedral_const_stat_calc_meth _Constraint_stat_list_ens.Dihedral_const_violat_max _Constraint_stat_list_ens.Dihedral_const_violat_avg _Constraint_stat_list_ens.Dihedral_angle_rmsd _Constraint_stat_list_ens.Dihedral_angle_rmsd_err _Constraint_stat_list_ens.Dipolar_1H_1H_rmsd _Constraint_stat_list_ens.Dipolar_1H_1H_rmsd_err _Constraint_stat_list_ens.Dipolar_1H_15N_rmsd _Constraint_stat_list_ens.Dipolar_1H_15N_rmsd_err _Constraint_stat_list_ens.Dipolar_1H_13C_rmsd _Constraint_stat_list_ens.Dipolar_1H_13C_rmsd_err _Constraint_stat_list_ens.Dipolar_13C_13C_rmsd _Constraint_stat_list_ens.Dipolar_13C_13C_rmsd_err _Constraint_stat_list_ens.Entry_ID _Constraint_stat_list_ens.Constraint_stat_list_ID no . 0.13 . . 0.0133 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20016 1 stop_ loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID . Temporin1Sa.noe . . XPLOR . distance NOE simple . 20016 1 stop_ save_