data_19192 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19192 _Entry.Title ; Solution Structure of a Beta-Hairpin Peptidomimetic antibiotic that target LptD in Pseudomonas sp. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-04-25 _Entry.Accession_date 2013-04-25 _Entry.Last_release_date 2013-10-17 _Entry.Original_release_date 2013-10-17 _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 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 Kerstin Moehle . . . 19192 2 Jasmin Schmidt . . . 19192 3 'John A.' Robinson . . . 19192 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' . 19192 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID antibiotics . 19192 beta-hairpin . 19192 NMR . 19192 Peptidomimetics . 19192 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19192 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 28 19192 '1H chemical shifts' 119 19192 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2013-10-17 2013-04-25 original author . 19192 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19190 'Beta-Hairpin Peptidomimetic antibiotic that target LptD in Pseudomonas sp.' 19192 PDB 2m7i . 19192 PDB 2M7J 'BMRB Entry Tracking System' 19192 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19192 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23932450 _Citation.Full_citation . _Citation.Title 'Structural studies of -hairpin peptidomimetic antibiotics that target LptD in Pseudomonas sp.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Bioorg. Med. Chem.' _Citation.Journal_name_full 'Bioorganic & medicinal chemistry' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2013 _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 Jasmin Schmidt . . . 19192 1 2 Krystyna Patora-Komisarska . . . 19192 1 3 Kerstin Moehle . . . 19192 1 4 Daniel Obrecht . . . 19192 1 5 John Robinson . A. . 19192 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19192 _Assembly.ID 1 _Assembly.Name 'beta-Hairpin Peptidomimetic Antibiotics' _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 'beta-Hairpin Peptidomimetic Antibiotics' 1 $entity A . yes native no no . . . 19192 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19192 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 TWLKKRRWKKAKXP _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 1830.313 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . THR . 19192 1 2 . TRP . 19192 1 3 . LEU . 19192 1 4 . LYS . 19192 1 5 . LYS . 19192 1 6 . ARG . 19192 1 7 . ARG . 19192 1 8 . TRP . 19192 1 9 . LYS . 19192 1 10 . LYS . 19192 1 11 . ALA . 19192 1 12 . LYS . 19192 1 13 . DPR . 19192 1 14 . PRO . 19192 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 . THR 1 1 19192 1 . TRP 2 2 19192 1 . LEU 3 3 19192 1 . LYS 4 4 19192 1 . LYS 5 5 19192 1 . ARG 6 6 19192 1 . ARG 7 7 19192 1 . TRP 8 8 19192 1 . LYS 9 9 19192 1 . LYS 10 10 19192 1 . ALA 11 11 19192 1 . LYS 12 12 19192 1 . DPR 13 13 19192 1 . PRO 14 14 19192 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 19192 _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 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19192 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 19192 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . 'The peptidomimetic was synthesized using a mixed solid/solution phase procedure and purified by reversed phase HPLC.' . . 19192 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 19192 _Chem_comp.ID DPR _Chem_comp.Provenance PDB _Chem_comp.Name D-PROLINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPR _Chem_comp.PDB_code DPR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code DPR _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 _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 'C5 H9 N O2' _Chem_comp.Formula_weight 115.130 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _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 C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 19192 DPR C1CC(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 19192 DPR InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 19192 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 19192 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 19192 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 19192 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 19192 DPR 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 '(2R)-pyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 19192 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 19192 DPR 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 . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 19192 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 19192 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 19192 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 19192 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 19192 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 19192 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 19192 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 19192 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 19192 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 19192 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 19192 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 19192 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 19192 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 19192 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 19192 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 19192 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 19192 DPR 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 CA no N 1 . 19192 DPR 2 . SING N CD no N 2 . 19192 DPR 3 . SING N H no N 3 . 19192 DPR 4 . SING CA CB no N 4 . 19192 DPR 5 . SING CA C no N 5 . 19192 DPR 6 . SING CA HA no N 6 . 19192 DPR 7 . SING CB CG no N 7 . 19192 DPR 8 . SING CB HB2 no N 8 . 19192 DPR 9 . SING CB HB3 no N 9 . 19192 DPR 10 . SING CG CD no N 10 . 19192 DPR 11 . SING CG HG2 no N 11 . 19192 DPR 12 . SING CG HG3 no N 12 . 19192 DPR 13 . SING CD HD2 no N 13 . 19192 DPR 14 . SING CD HD3 no N 14 . 19192 DPR 15 . DOUB C O no N 15 . 19192 DPR 16 . SING C OXT no N 16 . 19192 DPR 17 . SING OXT HXT no N 17 . 19192 DPR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19192 _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 entity 'natural abundance' . . 1 $entity . . 5 . . mM . . . . 19192 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19192 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19192 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19192 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 . . 5 . . mM . . . . 19192 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19192 2 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 19192 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 19192 1 pH 5 . pH 19192 1 pressure 1 . atm 19192 1 temperature 298 . K 19192 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19192 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19192 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19192 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 19192 _Software.ID 2 _Software.Name XEASY _Software.Version 1.53 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19192 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19192 2 'peak picking' 19192 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 19192 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 19192 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19192 3 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 19192 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19192 _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 . 600 . . . 19192 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 19192 _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 DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19192 1 2 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19192 1 3 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19192 1 4 '2D DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19192 1 5 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19192 1 6 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19192 1 7 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19192 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19192 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 19192 _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 TSP 'methyl carbons' . . . . ppm 0 internal direct 1 . . . . . . . . . 19192 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 19192 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 19192 _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 DQF-COSY' . . . 19192 1 2 '2D 1H-1H TOCSY' . . . 19192 1 3 '2D 1H-1H NOESY' . . . 19192 1 4 '2D DQF-COSY' . . . 19192 1 5 '2D 1H-1H TOCSY' . . . 19192 1 6 '2D 1H-1H NOESY' . . . 19192 1 7 '2D 1H-13C HSQC' . . . 19192 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 THR HA H 1 4.292 0.000 . . . . . A 1 THR HA . 19192 1 2 . 1 1 1 1 THR HB H 1 4.209 0.000 . . . . . A 1 THR HB . 19192 1 3 . 1 1 1 1 THR HG21 H 1 1.193 0.000 . . . . . A 1 THR HG21 . 19192 1 4 . 1 1 1 1 THR HG22 H 1 1.193 0.000 . . . . . A 1 THR QG2 . 19192 1 5 . 1 1 1 1 THR HG23 H 1 1.193 0.000 . . . . . A 1 THR QG2 . 19192 1 6 . 1 1 1 1 THR H H 1 7.930 0.002 . . . . . A 1 THR H1 . 19192 1 7 . 1 1 1 1 THR CA C 13 62.360 0.000 . . . . . A 1 THR CA . 19192 1 8 . 1 1 1 1 THR CB C 13 69.950 0.000 . . . . . A 1 THR CB . 19192 1 9 . 1 1 2 2 TRP H H 1 8.187 0.004 . . . . . A 2 TRP H . 19192 1 10 . 1 1 2 2 TRP HA H 1 4.695 0.000 . . . . . A 2 TRP HA . 19192 1 11 . 1 1 2 2 TRP HB2 H 1 3.098 0.000 . . . . . A 2 TRP HB2 . 19192 1 12 . 1 1 2 2 TRP HB3 H 1 3.235 0.000 . . . . . A 2 TRP HB3 . 19192 1 13 . 1 1 2 2 TRP HD1 H 1 7.215 0.002 . . . . . A 2 TRP HD1 . 19192 1 14 . 1 1 2 2 TRP HE1 H 1 10.128 0.000 . . . . . A 2 TRP HE1 . 19192 1 15 . 1 1 2 2 TRP HE3 H 1 7.472 0.001 . . . . . A 2 TRP HE3 . 19192 1 16 . 1 1 2 2 TRP HZ2 H 1 7.497 0.002 . . . . . A 2 TRP HZ2 . 19192 1 17 . 1 1 2 2 TRP HZ3 H 1 7.102 0.005 . . . . . A 2 TRP HZ3 . 19192 1 18 . 1 1 2 2 TRP HH2 H 1 7.227 0.005 . . . . . A 2 TRP HH2 . 19192 1 19 . 1 1 2 2 TRP CA C 13 57.250 0.000 . . . . . A 2 TRP CA . 19192 1 20 . 1 1 2 2 TRP CB C 13 30.220 0.000 . . . . . A 2 TRP CB . 19192 1 21 . 1 1 3 3 LEU H H 1 8.058 0.000 . . . . . A 3 LEU H . 19192 1 22 . 1 1 3 3 LEU HA H 1 4.293 0.000 . . . . . A 3 LEU HA . 19192 1 23 . 1 1 3 3 LEU HB2 H 1 1.491 0.000 . . . . . A 3 LEU HB2 . 19192 1 24 . 1 1 3 3 LEU HB3 H 1 1.491 0.000 . . . . . A 3 LEU HB3 . 19192 1 25 . 1 1 3 3 LEU HG H 1 1.392 0.000 . . . . . A 3 LEU HG . 19192 1 26 . 1 1 3 3 LEU HD11 H 1 0.828 0.000 . . . . . A 3 LEU QD1 . 19192 1 27 . 1 1 3 3 LEU HD12 H 1 0.828 0.000 . . . . . A 3 LEU HD11 . 19192 1 28 . 1 1 3 3 LEU HD13 H 1 0.828 0.000 . . . . . A 3 LEU QD1 . 19192 1 29 . 1 1 3 3 LEU HD21 H 1 0.876 0.000 . . . . . A 3 LEU HD21 . 19192 1 30 . 1 1 3 3 LEU HD22 H 1 0.876 0.000 . . . . . A 3 LEU QD2 . 19192 1 31 . 1 1 3 3 LEU HD23 H 1 0.876 0.000 . . . . . A 3 LEU QD2 . 19192 1 32 . 1 1 3 3 LEU CA C 13 56.300 0.000 . . . . . A 3 LEU CA . 19192 1 33 . 1 1 3 3 LEU CB C 13 42.470 0.000 . . . . . A 3 LEU CB . 19192 1 34 . 1 1 4 4 LYS H H 1 8.175 0.000 . . . . . A 4 LYS H . 19192 1 35 . 1 1 4 4 LYS HA H 1 4.275 0.000 . . . . . A 4 LYS HA . 19192 1 36 . 1 1 4 4 LYS HE2 H 1 2.879 0.000 . . . . . A 4 LYS HE2 . 19192 1 37 . 1 1 4 4 LYS HE3 H 1 2.879 0.000 . . . . . A 4 LYS HE3 . 19192 1 38 . 1 1 4 4 LYS HZ1 H 1 7.503 0.000 . . . . . A 4 LYS HZ1 . 19192 1 39 . 1 1 4 4 LYS HZ2 H 1 7.503 0.000 . . . . . A 4 LYS HZ2 . 19192 1 40 . 1 1 4 4 LYS HZ3 H 1 7.503 0.000 . . . . . A 4 LYS HZ3 . 19192 1 41 . 1 1 4 4 LYS CA C 13 57.000 0.000 . . . . . A 4 LYS CA . 19192 1 42 . 1 1 4 4 LYS CB C 13 32.750 0.000 . . . . . A 4 LYS CB . 19192 1 43 . 1 1 5 5 LYS H H 1 8.173 0.000 . . . . . A 5 LYS H . 19192 1 44 . 1 1 5 5 LYS HA H 1 4.285 0.000 . . . . . A 5 LYS HA . 19192 1 45 . 1 1 5 5 LYS HB2 H 1 1.686 0.000 . . . . . A 5 LYS HB2 . 19192 1 46 . 1 1 5 5 LYS HB3 H 1 1.827 0.000 . . . . . A 5 LYS HB3 . 19192 1 47 . 1 1 5 5 LYS HE2 H 1 2.888 0.000 . . . . . A 5 LYS HE2 . 19192 1 48 . 1 1 5 5 LYS HE3 H 1 2.888 0.000 . . . . . A 5 LYS HE3 . 19192 1 49 . 1 1 5 5 LYS HZ1 H 1 7.506 0.000 . . . . . A 5 LYS HZ1 . 19192 1 50 . 1 1 5 5 LYS HZ2 H 1 7.506 0.000 . . . . . A 5 LYS HZ2 . 19192 1 51 . 1 1 5 5 LYS HZ3 H 1 7.506 0.000 . . . . . A 5 LYS HZ3 . 19192 1 52 . 1 1 5 5 LYS CA C 13 56.200 0.000 . . . . . A 5 LYS CA . 19192 1 53 . 1 1 5 5 LYS CB C 13 33.040 0.000 . . . . . A 5 LYS CB . 19192 1 54 . 1 1 6 6 ARG H H 1 8.140 0.000 . . . . . A 6 ARG H . 19192 1 55 . 1 1 6 6 ARG HA H 1 4.111 0.002 . . . . . A 6 ARG HA . 19192 1 56 . 1 1 6 6 ARG HB2 H 1 1.722 0.000 . . . . . A 6 ARG HB2 . 19192 1 57 . 1 1 6 6 ARG HB3 H 1 1.722 0.000 . . . . . A 6 ARG HB3 . 19192 1 58 . 1 1 6 6 ARG HG2 H 1 1.487 0.000 . . . . . A 6 ARG HG2 . 19192 1 59 . 1 1 6 6 ARG HG3 H 1 1.545 0.000 . . . . . A 6 ARG HG3 . 19192 1 60 . 1 1 6 6 ARG CA C 13 56.850 0.000 . . . . . A 6 ARG CA . 19192 1 61 . 1 1 6 6 ARG CB C 13 30.000 0.000 . . . . . A 6 ARG CB . 19192 1 62 . 1 1 7 7 ARG H H 1 8.191 0.002 . . . . . A 7 ARG H . 19192 1 63 . 1 1 7 7 ARG HA H 1 4.166 0.000 . . . . . A 7 ARG HA . 19192 1 64 . 1 1 7 7 ARG HB2 H 1 1.672 0.003 . . . . . A 7 ARG HB2 . 19192 1 65 . 1 1 7 7 ARG HB3 H 1 1.734 0.000 . . . . . A 7 ARG HB3 . 19192 1 66 . 1 1 7 7 ARG HG2 H 1 1.365 0.000 . . . . . A 7 ARG HG2 . 19192 1 67 . 1 1 7 7 ARG HG3 H 1 1.393 0.000 . . . . . A 7 ARG HG3 . 19192 1 68 . 1 1 7 7 ARG CA C 13 56.670 0.000 . . . . . A 7 ARG CA . 19192 1 69 . 1 1 7 7 ARG CB C 13 30.000 0.000 . . . . . A 7 ARG CB . 19192 1 70 . 1 1 8 8 TRP H H 1 7.917 0.003 . . . . . A 8 TRP H . 19192 1 71 . 1 1 8 8 TRP HB2 H 1 3.236 0.000 . . . . . A 8 TRP HB2 . 19192 1 72 . 1 1 8 8 TRP HB3 H 1 3.362 0.000 . . . . . A 8 TRP HB3 . 19192 1 73 . 1 1 8 8 TRP HD1 H 1 7.257 0.000 . . . . . A 8 TRP HD1 . 19192 1 74 . 1 1 8 8 TRP HE1 H 1 10.233 0.002 . . . . . A 8 TRP HE1 . 19192 1 75 . 1 1 8 8 TRP HE3 H 1 7.605 0.001 . . . . . A 8 TRP HE3 . 19192 1 76 . 1 1 8 8 TRP HZ2 H 1 7.510 0.002 . . . . . A 8 TRP HZ2 . 19192 1 77 . 1 1 8 8 TRP HZ3 H 1 7.126 0.000 . . . . . A 8 TRP HZ3 . 19192 1 78 . 1 1 8 8 TRP HH2 H 1 7.242 0.000 . . . . . A 8 TRP HH2 . 19192 1 79 . 1 1 8 8 TRP CA C 13 56.840 0.000 . . . . . A 8 TRP CA . 19192 1 80 . 1 1 8 8 TRP CB C 13 30.190 0.000 . . . . . A 8 TRP CB . 19192 1 81 . 1 1 9 9 LYS H H 1 8.291 0.000 . . . . . A 9 LYS H . 19192 1 82 . 1 1 9 9 LYS HA H 1 4.460 0.000 . . . . . A 9 LYS HA . 19192 1 83 . 1 1 9 9 LYS HB2 H 1 1.687 0.000 . . . . . A 9 LYS HB2 . 19192 1 84 . 1 1 9 9 LYS HB3 H 1 1.783 0.000 . . . . . A 9 LYS HB3 . 19192 1 85 . 1 1 9 9 LYS HG2 H 1 1.311 0.000 . . . . . A 9 LYS HG2 . 19192 1 86 . 1 1 9 9 LYS HG3 H 1 1.311 0.000 . . . . . A 9 LYS HG3 . 19192 1 87 . 1 1 9 9 LYS HD2 H 1 1.481 0.000 . . . . . A 9 LYS HD2 . 19192 1 88 . 1 1 9 9 LYS HD3 H 1 1.532 0.000 . . . . . A 9 LYS HD3 . 19192 1 89 . 1 1 9 9 LYS HE2 H 1 2.786 0.004 . . . . . A 9 LYS HE2 . 19192 1 90 . 1 1 9 9 LYS HE3 H 1 2.786 0.004 . . . . . A 9 LYS HE3 . 19192 1 91 . 1 1 9 9 LYS HZ1 H 1 7.406 0.000 . . . . . A 9 LYS HZ1 . 19192 1 92 . 1 1 9 9 LYS HZ2 H 1 7.406 0.000 . . . . . A 9 LYS HZ2 . 19192 1 93 . 1 1 9 9 LYS HZ3 H 1 7.406 0.000 . . . . . A 9 LYS HZ3 . 19192 1 94 . 1 1 9 9 LYS CA C 13 56.770 0.000 . . . . . A 9 LYS CA . 19192 1 95 . 1 1 9 9 LYS CB C 13 33.800 0.000 . . . . . A 9 LYS CB . 19192 1 96 . 1 1 10 10 LYS H H 1 8.059 0.000 . . . . . A 10 LYS H . 19192 1 97 . 1 1 10 10 LYS HA H 1 4.285 0.000 . . . . . A 10 LYS HA . 19192 1 98 . 1 1 10 10 LYS HB2 H 1 1.510 0.000 . . . . . A 10 LYS HB2 . 19192 1 99 . 1 1 10 10 LYS HB3 H 1 1.731 0.000 . . . . . A 10 LYS HB3 . 19192 1 100 . 1 1 10 10 LYS HG2 H 1 1.346 0.000 . . . . . A 10 LYS HG2 . 19192 1 101 . 1 1 10 10 LYS HG3 H 1 1.346 0.000 . . . . . A 10 LYS HG3 . 19192 1 102 . 1 1 10 10 LYS HD2 H 1 1.652 0.000 . . . . . A 10 LYS HD2 . 19192 1 103 . 1 1 10 10 LYS HD3 H 1 1.652 0.000 . . . . . A 10 LYS HD3 . 19192 1 104 . 1 1 10 10 LYS HE2 H 1 2.957 0.000 . . . . . A 10 LYS HE2 . 19192 1 105 . 1 1 10 10 LYS HE3 H 1 2.957 0.000 . . . . . A 10 LYS HE3 . 19192 1 106 . 1 1 10 10 LYS HZ1 H 1 7.538 0.000 . . . . . A 10 LYS HZ1 . 19192 1 107 . 1 1 10 10 LYS HZ2 H 1 7.538 0.000 . . . . . A 10 LYS HZ2 . 19192 1 108 . 1 1 10 10 LYS HZ3 H 1 7.538 0.000 . . . . . A 10 LYS HZ3 . 19192 1 109 . 1 1 10 10 LYS CA C 13 56.200 0.000 . . . . . A 10 LYS CA . 19192 1 110 . 1 1 10 10 LYS CB C 13 34.010 0.000 . . . . . A 10 LYS CB . 19192 1 111 . 1 1 11 11 ALA H H 1 8.169 0.000 . . . . . A 11 ALA H . 19192 1 112 . 1 1 11 11 ALA HA H 1 4.115 0.000 . . . . . A 11 ALA HA . 19192 1 113 . 1 1 11 11 ALA HB1 H 1 1.185 0.001 . . . . . A 11 ALA HB1 . 19192 1 114 . 1 1 11 11 ALA HB2 H 1 1.185 0.001 . . . . . A 11 ALA HB2 . 19192 1 115 . 1 1 11 11 ALA HB3 H 1 1.185 0.001 . . . . . A 11 ALA HB3 . 19192 1 116 . 1 1 11 11 ALA CA C 13 52.520 0.000 . . . . . A 11 ALA CA . 19192 1 117 . 1 1 11 11 ALA CB C 13 19.750 0.000 . . . . . A 11 ALA CB . 19192 1 118 . 1 1 12 12 LYS H H 1 8.184 0.000 . . . . . A 12 LYS H . 19192 1 119 . 1 1 12 12 LYS HA H 1 4.699 0.000 . . . . . A 12 LYS HA . 19192 1 120 . 1 1 12 12 LYS HB2 H 1 1.593 0.000 . . . . . A 12 LYS HB2 . 19192 1 121 . 1 1 12 12 LYS HB3 H 1 1.735 0.008 . . . . . A 12 LYS HB3 . 19192 1 122 . 1 1 12 12 LYS HG2 H 1 1.302 0.000 . . . . . A 12 LYS HG2 . 19192 1 123 . 1 1 12 12 LYS HG3 H 1 1.356 0.000 . . . . . A 12 LYS HG3 . 19192 1 124 . 1 1 12 12 LYS HD2 H 1 1.580 0.000 . . . . . A 12 LYS HD2 . 19192 1 125 . 1 1 12 12 LYS HD3 H 1 1.580 0.000 . . . . . A 12 LYS HD3 . 19192 1 126 . 1 1 12 12 LYS HE2 H 1 2.878 0.000 . . . . . A 12 LYS HE2 . 19192 1 127 . 1 1 12 12 LYS HE3 H 1 2.878 0.000 . . . . . A 12 LYS HE3 . 19192 1 128 . 1 1 12 12 LYS CA C 13 53.630 0.000 . . . . . A 12 LYS CA . 19192 1 129 . 1 1 12 12 LYS CB C 13 33.470 0.000 . . . . . A 12 LYS CB . 19192 1 130 . 1 1 13 13 DPR CA C 13 61.800 0.000 . . . . . A 13 DPR CA . 19192 1 131 . 1 1 13 13 DPR CB C 13 30.830 0.000 . . . . . A 13 DPR CB . 19192 1 132 . 1 1 13 13 DPR HA H 1 4.728 0.001 . . . . . A 13 DPR HA . 19192 1 133 . 1 1 13 13 DPR HB2 H 1 1.924 0.000 . . . . . A 13 DPR HB2 . 19192 1 134 . 1 1 13 13 DPR HB3 H 1 2.302 0.000 . . . . . A 13 DPR HB3 . 19192 1 135 . 1 1 13 13 DPR HD2 H 1 3.538 0.000 . . . . . A 13 DPR HD2 . 19192 1 136 . 1 1 13 13 DPR HD3 H 1 3.689 0.001 . . . . . A 13 DPR HD3 . 19192 1 137 . 1 1 13 13 DPR HG2 H 1 2.000 0.000 . . . . . A 13 DPR HG2 . 19192 1 138 . 1 1 13 13 DPR HG3 H 1 2.071 0.000 . . . . . A 13 DPR HG3 . 19192 1 139 . 1 1 14 14 PRO HA H 1 4.419 0.000 . . . . . A 14 PRO HA . 19192 1 140 . 1 1 14 14 PRO HB2 H 1 1.915 0.005 . . . . . A 14 PRO HB2 . 19192 1 141 . 1 1 14 14 PRO HB3 H 1 2.155 0.006 . . . . . A 14 PRO HB3 . 19192 1 142 . 1 1 14 14 PRO HG2 H 1 1.958 0.003 . . . . . A 14 PRO HG2 . 19192 1 143 . 1 1 14 14 PRO HG3 H 1 2.043 0.002 . . . . . A 14 PRO HG3 . 19192 1 144 . 1 1 14 14 PRO HD2 H 1 3.690 0.002 . . . . . A 14 PRO HD2 . 19192 1 145 . 1 1 14 14 PRO HD3 H 1 3.905 0.001 . . . . . A 14 PRO HD3 . 19192 1 146 . 1 1 14 14 PRO CA C 13 63.850 0.000 . . . . . A 14 PRO CA . 19192 1 147 . 1 1 14 14 PRO CB C 13 32.110 0.000 . . . . . A 14 PRO CB . 19192 1 stop_ save_