data_25187 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25187 _Entry.Title ; Non-reducible analogues of alpha-conotoxin RgIA: [3,12]-trans dicarba RgIA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-09-01 _Entry.Accession_date 2014-09-01 _Entry.Last_release_date 2015-10-01 _Entry.Original_release_date 2015-10-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _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 Sandeep Chhabra . . . 25187 2 Samuel Robinson . D. . 25187 3 Raymond Norton . S. . 25187 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' . 25187 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Non-reducible . 25187 RgIA . 25187 alpha-conotoxin . 25187 dicarba . 25187 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25187 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 32 25187 '15N chemical shifts' 11 25187 '1H chemical shifts' 72 25187 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 . . 2015-10-01 2014-09-01 update BMRB 'update entry citation' 25187 1 . . 2014-11-24 2014-09-01 original author 'original release' 25187 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MTU 'BMRB Entry Tracking System' 25187 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25187 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25393758 _Citation.Full_citation . _Citation.Title ; Dicarba Analogues of alpha-Conotoxin RgIA. Structure, Stability and Activity at Potential Pain Targets ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 57 _Citation.Journal_issue 23 _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 9933 _Citation.Page_last 9944 _Citation.Year 2014 _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 Sandeep Chhabra . . . 25187 1 2 Alessia Belgi . . . 25187 1 3 Peter Bartels . . . 25187 1 4 Samuel Robinson . D. . 25187 1 5 Shiva Kompella . N. . 25187 1 6 Andrew Hung . . . 25187 1 7 Brid Callaghan . P. . 25187 1 8 David Adams . J. . 25187 1 9 Andrea Robinson . J. . 25187 1 10 Raymond Norton . S. . 25187 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25187 _Assembly.ID 1 _Assembly.Name 'Non-reducible analogues of alpha-conotoxin RgIA: [3,12]-trans dicarba RgIA' _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 entity 1 $entity A . yes native no no . . . 25187 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25187 _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 ; GCXSDPRCRYRXR ; _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 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1542.793 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 25187 1 2 . CYS . 25187 1 3 . ABA . 25187 1 4 . SER . 25187 1 5 . ASP . 25187 1 6 . PRO . 25187 1 7 . ARG . 25187 1 8 . CYS . 25187 1 9 . ARG . 25187 1 10 . TYR . 25187 1 11 . ARG . 25187 1 12 . ABA . 25187 1 13 . ARG . 25187 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 25187 1 . CYS 2 2 25187 1 . ABA 3 3 25187 1 . SER 4 4 25187 1 . ASP 5 5 25187 1 . PRO 6 6 25187 1 . ARG 7 7 25187 1 . CYS 8 8 25187 1 . ARG 9 9 25187 1 . TYR 10 10 25187 1 . ARG 11 11 25187 1 . ABA 12 12 25187 1 . ARG 13 13 25187 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 25187 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 101314 organism . 'Conus regius' 'Conus regius' . . Eukaryota Metazoa Conus regius . . . . . . . . . . . . . 25187 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 25187 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . 25187 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ABA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABA _Chem_comp.Entry_ID 25187 _Chem_comp.ID ABA _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ABA _Chem_comp.PDB_code ABA _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 AA3 _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ABA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/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 ALA _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 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CWC _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 CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 25187 ABA CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25187 ABA CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 25187 ABA CC[CH](N)C(O)=O SMILES CACTVS 3.341 25187 ABA InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 25187 ABA O=C(O)C(N)CC SMILES ACDLabs 10.04 25187 ABA QWCKQJZIFLGMSD-VKHMYHEASA-N InChIKey InChI 1.03 25187 ABA 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 '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 25187 ABA '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25187 ABA 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 . . . . 8.872 . 35.101 . 18.829 . -0.644 1.545 0.393 1 . 25187 ABA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 10.112 . 35.739 . 19.276 . -0.299 0.117 0.432 2 . 25187 ABA C C C C . C . . N 0 . . . 1 no no . . . . 10.743 . 36.533 . 18.128 . 1.141 -0.063 0.030 3 . 25187 ABA O O O O . O . . N 0 . . . 1 no no . . . . 11.507 . 35.962 . 17.351 . 1.707 0.803 -0.595 4 . 25187 ABA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.098 . 34.657 . 19.740 . -1.200 -0.651 -0.537 5 . 25187 ABA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 10.518 . 33.684 . 20.758 . -2.651 -0.572 -0.057 6 . 25187 ABA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.475 . 37.838 . 18.044 . 1.796 -1.186 0.364 7 . 25187 ABA H H H H . H . . N 0 . . . 1 no no . . . . 8.270 . 34.956 . 19.614 . -0.517 1.922 -0.535 8 . 25187 ABA HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 8.415 . 35.691 . 18.163 . -1.586 1.699 0.720 9 . 25187 ABA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 9.884 . 36.424 . 20.105 . -0.445 -0.263 1.443 10 . 25187 ABA HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 11.408 . 34.079 . 18.857 . -1.122 -0.213 -1.531 11 . 25187 ABA HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 11.934 . 35.175 . 20.233 . -0.887 -1.695 -0.574 12 . 25187 ABA HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 10.378 . 32.700 . 20.287 . -2.729 -1.010 0.938 13 . 25187 ABA HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 11.209 . 33.588 . 21.609 . -2.964 0.472 -0.020 14 . 25187 ABA HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 9.548 . 34.061 . 21.114 . -3.292 -1.119 -0.747 15 . 25187 ABA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.956 . 38.214 . 17.317 . 2.719 -1.256 0.084 16 . 25187 ABA 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 . 25187 ABA 2 . SING N H no N 2 . 25187 ABA 3 . SING N HN2 no N 3 . 25187 ABA 4 . SING CA C no N 4 . 25187 ABA 5 . SING CA CB no N 5 . 25187 ABA 6 . SING CA HA no N 6 . 25187 ABA 7 . DOUB C O no N 7 . 25187 ABA 8 . SING C OXT no N 8 . 25187 ABA 9 . SING CB CG no N 9 . 25187 ABA 10 . SING CB HB3 no N 10 . 25187 ABA 11 . SING CB HB2 no N 11 . 25187 ABA 12 . SING CG HG1 no N 12 . 25187 ABA 13 . SING CG HG3 no N 13 . 25187 ABA 14 . SING CG HG2 no N 14 . 25187 ABA 15 . SING OXT HXT no N 15 . 25187 ABA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25187 _Sample.ID 1 _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 'trans-[3,12]-dicarba RgIA' 'natural abundance' . . 1 $entity . . 0.5 . . mM . . . . 25187 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25187 _Sample.ID 2 _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 'trans-[3,12]-dicarba RgIA' 'natural abundance' . . 1 $entity . . 0.5 . . mM . . . . 25187 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 25187 _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' 7.0 . mM 25187 1 pH 3 . pH 25187 1 pressure 1 . atm 25187 1 temperature 298 . K 25187 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25187 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25187 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25187 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25187 _Software.ID 2 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25187 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25187 2 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 25187 _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 25187 _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 . . . 25187 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 25187 _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 . . . . . . . . . . . . . . . . 25187 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25187 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25187 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25187 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25187 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25187 1 7 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25187 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 25187 _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 dioxane 'methylene protons' . . . . ppm 3.75 na indirect 0.251449530 . . . . . . . . . 25187 1 H 1 dioxane 'methylene protons' . . . . ppm 3.75 internal direct 1 . . . . . . . . . 25187 1 N 15 dioxane 'methylene protons' . . . . ppm 3.75 na indirect 0.10132918 . . . . . . . . . 25187 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 25187 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H TOCSY' . . . 25187 1 3 '2D DQF-COSY' . . . 25187 1 4 '2D 1H-15N HSQC' . . . 25187 1 5 '2D 1H-13C HSQC' . . . 25187 1 6 '2D 1H-1H NOESY' . . . 25187 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 GLY HA2 H 1 3.966 0.003 . . . . . A 1 GLY HA2 . 25187 1 2 . 1 1 1 1 GLY CA C 13 43.335 0.001 . . . . . A 1 GLY CA . 25187 1 3 . 1 1 2 2 CYS H H 1 8.761 0.002 . . . . . A 2 CYS H . 25187 1 4 . 1 1 2 2 CYS HA H 1 4.899 0.006 . . . . . A 2 CYS HA . 25187 1 5 . 1 1 2 2 CYS HB2 H 1 3.656 0.010 . . . . . A 2 CYS HB2 . 25187 1 6 . 1 1 2 2 CYS HB3 H 1 3.019 0.009 . . . . . A 2 CYS HB3 . 25187 1 7 . 1 1 2 2 CYS CA C 13 55.201 0.000 . . . . . A 2 CYS CA . 25187 1 8 . 1 1 2 2 CYS CB C 13 39.060 0.004 . . . . . A 2 CYS CB . 25187 1 9 . 1 1 2 2 CYS N N 15 116.451 0.000 . . . . . A 2 CYS N . 25187 1 10 . 1 1 3 3 ABA CA C 13 59.771 0.000 . . . . . A 3 ABA CA . 25187 1 11 . 1 1 3 3 ABA CB C 13 37.127 0.002 . . . . . A 3 ABA CB . 25187 1 12 . 1 1 3 3 ABA CG C 13 130.879 0.000 . . . . . A 3 ABA CG . 25187 1 13 . 1 1 3 3 ABA H H 1 8.302 0.002 . . . . . A 3 ABA H . 25187 1 14 . 1 1 3 3 ABA HA H 1 4.042 0.001 . . . . . A 3 ABA HA . 25187 1 15 . 1 1 3 3 ABA HB2 H 1 2.595 0.011 . . . . . A 3 ABA HB2 . 25187 1 16 . 1 1 3 3 ABA HB3 H 1 2.560 0.003 . . . . . A 3 ABA HB3 . 25187 1 17 . 1 1 3 3 ABA HG1 H 1 5.580 0.009 . . . . . A 3 ABA HG1 . 25187 1 18 . 1 1 3 3 ABA HG2 H 1 5.580 0.009 . . . . . A 3 ABA HG2 . 25187 1 19 . 1 1 3 3 ABA HG3 H 1 5.580 0.009 . . . . . A 3 ABA HG3 . 25187 1 20 . 1 1 3 3 ABA N N 15 118.137 0.000 . . . . . A 3 ABA N . 25187 1 21 . 1 1 4 4 SER H H 1 8.347 0.002 . . . . . A 4 SER H . 25187 1 22 . 1 1 4 4 SER HA H 1 4.364 0.001 . . . . . A 4 SER HA . 25187 1 23 . 1 1 4 4 SER HB2 H 1 4.052 0.007 . . . . . A 4 SER HB2 . 25187 1 24 . 1 1 4 4 SER HB3 H 1 3.977 0.008 . . . . . A 4 SER HB3 . 25187 1 25 . 1 1 4 4 SER CB C 13 62.893 0.015 . . . . . A 4 SER CB . 25187 1 26 . 1 1 4 4 SER N N 15 113.167 0.000 . . . . . A 4 SER N . 25187 1 27 . 1 1 5 5 ASP H H 1 8.207 0.002 . . . . . A 5 ASP H . 25187 1 28 . 1 1 5 5 ASP HA H 1 5.079 0.009 . . . . . A 5 ASP HA . 25187 1 29 . 1 1 5 5 ASP HB2 H 1 3.077 0.013 . . . . . A 5 ASP HB2 . 25187 1 30 . 1 1 5 5 ASP HB3 H 1 2.739 0.019 . . . . . A 5 ASP HB3 . 25187 1 31 . 1 1 5 5 ASP CA C 13 51.108 0.000 . . . . . A 5 ASP CA . 25187 1 32 . 1 1 5 5 ASP CB C 13 41.109 0.010 . . . . . A 5 ASP CB . 25187 1 33 . 1 1 5 5 ASP N N 15 122.727 0.000 . . . . . A 5 ASP N . 25187 1 34 . 1 1 6 6 PRO HA H 1 4.320 0.002 . . . . . A 6 PRO HA . 25187 1 35 . 1 1 6 6 PRO HB2 H 1 2.417 0.011 . . . . . A 6 PRO HB2 . 25187 1 36 . 1 1 6 6 PRO HB3 H 1 1.958 0.016 . . . . . A 6 PRO HB3 . 25187 1 37 . 1 1 6 6 PRO HG2 H 1 2.074 0.006 . . . . . A 6 PRO HG2 . 25187 1 38 . 1 1 6 6 PRO HD2 H 1 3.963 0.002 . . . . . A 6 PRO HD2 . 25187 1 39 . 1 1 6 6 PRO HD3 H 1 3.897 0.002 . . . . . A 6 PRO HD3 . 25187 1 40 . 1 1 6 6 PRO CA C 13 64.870 0.000 . . . . . A 6 PRO CA . 25187 1 41 . 1 1 6 6 PRO CB C 13 32.239 0.000 . . . . . A 6 PRO CB . 25187 1 42 . 1 1 6 6 PRO CG C 13 27.508 0.000 . . . . . A 6 PRO CG . 25187 1 43 . 1 1 6 6 PRO CD C 13 51.096 0.004 . . . . . A 6 PRO CD . 25187 1 44 . 1 1 7 7 ARG H H 1 8.513 0.003 . . . . . A 7 ARG H . 25187 1 45 . 1 1 7 7 ARG HA H 1 4.226 0.002 . . . . . A 7 ARG HA . 25187 1 46 . 1 1 7 7 ARG HB2 H 1 1.970 0.004 . . . . . A 7 ARG HB2 . 25187 1 47 . 1 1 7 7 ARG HB3 H 1 1.809 0.003 . . . . . A 7 ARG HB3 . 25187 1 48 . 1 1 7 7 ARG HG2 H 1 1.633 0.001 . . . . . A 7 ARG HG2 . 25187 1 49 . 1 1 7 7 ARG HD2 H 1 3.216 0.001 . . . . . A 7 ARG HD2 . 25187 1 50 . 1 1 7 7 ARG HE H 1 7.401 0.015 . . . . . A 7 ARG HE . 25187 1 51 . 1 1 7 7 ARG CA C 13 56.447 0.000 . . . . . A 7 ARG CA . 25187 1 52 . 1 1 7 7 ARG N N 15 115.372 0.000 . . . . . A 7 ARG N . 25187 1 53 . 1 1 8 8 CYS H H 1 7.956 0.002 . . . . . A 8 CYS H . 25187 1 54 . 1 1 8 8 CYS HA H 1 4.503 0.013 . . . . . A 8 CYS HA . 25187 1 55 . 1 1 8 8 CYS HB2 H 1 3.461 0.008 . . . . . A 8 CYS HB2 . 25187 1 56 . 1 1 8 8 CYS HB3 H 1 3.047 0.006 . . . . . A 8 CYS HB3 . 25187 1 57 . 1 1 8 8 CYS CA C 13 55.250 0.000 . . . . . A 8 CYS CA . 25187 1 58 . 1 1 8 8 CYS CB C 13 40.851 0.005 . . . . . A 8 CYS CB . 25187 1 59 . 1 1 8 8 CYS N N 15 119.438 0.000 . . . . . A 8 CYS N . 25187 1 60 . 1 1 9 9 ARG H H 1 8.620 0.002 . . . . . A 9 ARG H . 25187 1 61 . 1 1 9 9 ARG HA H 1 4.106 0.005 . . . . . A 9 ARG HA . 25187 1 62 . 1 1 9 9 ARG HB2 H 1 1.708 0.008 . . . . . A 9 ARG HB2 . 25187 1 63 . 1 1 9 9 ARG HG2 H 1 1.469 0.007 . . . . . A 9 ARG HG2 . 25187 1 64 . 1 1 9 9 ARG HD2 H 1 3.142 0.006 . . . . . A 9 ARG HD2 . 25187 1 65 . 1 1 9 9 ARG HE H 1 7.119 0.002 . . . . . A 9 ARG HE . 25187 1 66 . 1 1 9 9 ARG CA C 13 57.636 0.000 . . . . . A 9 ARG CA . 25187 1 67 . 1 1 9 9 ARG CB C 13 29.950 0.000 . . . . . A 9 ARG CB . 25187 1 68 . 1 1 9 9 ARG CG C 13 26.991 0.000 . . . . . A 9 ARG CG . 25187 1 69 . 1 1 9 9 ARG CD C 13 43.165 0.000 . . . . . A 9 ARG CD . 25187 1 70 . 1 1 9 9 ARG N N 15 125.001 0.000 . . . . . A 9 ARG N . 25187 1 71 . 1 1 10 10 TYR H H 1 7.427 0.002 . . . . . A 10 TYR H . 25187 1 72 . 1 1 10 10 TYR HA H 1 4.729 0.001 . . . . . A 10 TYR HA . 25187 1 73 . 1 1 10 10 TYR HB2 H 1 2.951 0.009 . . . . . A 10 TYR HB2 . 25187 1 74 . 1 1 10 10 TYR HB3 H 1 3.062 0.003 . . . . . A 10 TYR HB3 . 25187 1 75 . 1 1 10 10 TYR HD1 H 1 7.110 0.006 . . . . . A 10 TYR HD1 . 25187 1 76 . 1 1 10 10 TYR HD2 H 1 7.110 0.006 . . . . . A 10 TYR HD2 . 25187 1 77 . 1 1 10 10 TYR HE1 H 1 6.851 0.003 . . . . . A 10 TYR HE1 . 25187 1 78 . 1 1 10 10 TYR HE2 H 1 6.851 0.003 . . . . . A 10 TYR HE2 . 25187 1 79 . 1 1 10 10 TYR CA C 13 56.524 0.000 . . . . . A 10 TYR CA . 25187 1 80 . 1 1 10 10 TYR CB C 13 39.234 0.003 . . . . . A 10 TYR CB . 25187 1 81 . 1 1 10 10 TYR CD1 C 13 133.498 0.000 . . . . . A 10 TYR CD1 . 25187 1 82 . 1 1 10 10 TYR CD2 C 13 133.498 0.000 . . . . . A 10 TYR CD2 . 25187 1 83 . 1 1 10 10 TYR CE1 C 13 118.205 0.000 . . . . . A 10 TYR CE1 . 25187 1 84 . 1 1 10 10 TYR CE2 C 13 118.205 0.000 . . . . . A 10 TYR CE2 . 25187 1 85 . 1 1 10 10 TYR N N 15 117.792 0.000 . . . . . A 10 TYR N . 25187 1 86 . 1 1 11 11 ARG H H 1 8.224 0.002 . . . . . A 11 ARG H . 25187 1 87 . 1 1 11 11 ARG HA H 1 4.420 0.003 . . . . . A 11 ARG HA . 25187 1 88 . 1 1 11 11 ARG HB2 H 1 1.800 0.003 . . . . . A 11 ARG HB2 . 25187 1 89 . 1 1 11 11 ARG HB3 H 1 1.716 0.003 . . . . . A 11 ARG HB3 . 25187 1 90 . 1 1 11 11 ARG HG2 H 1 1.605 0.003 . . . . . A 11 ARG HG2 . 25187 1 91 . 1 1 11 11 ARG HD2 H 1 3.184 0.002 . . . . . A 11 ARG HD2 . 25187 1 92 . 1 1 11 11 ARG HE H 1 7.168 0.012 . . . . . A 11 ARG HE . 25187 1 93 . 1 1 11 11 ARG CA C 13 58.669 0.000 . . . . . A 11 ARG CA . 25187 1 94 . 1 1 11 11 ARG N N 15 122.112 0.000 . . . . . A 11 ARG N . 25187 1 95 . 1 1 12 12 ABA CA C 13 55.207 0.000 . . . . . A 12 ABA CA . 25187 1 96 . 1 1 12 12 ABA CB C 13 36.624 0.011 . . . . . A 12 ABA CB . 25187 1 97 . 1 1 12 12 ABA CG C 13 130.866 0.000 . . . . . A 12 ABA CG . 25187 1 98 . 1 1 12 12 ABA H H 1 8.196 0.002 . . . . . A 12 ABA H . 25187 1 99 . 1 1 12 12 ABA HA H 1 4.409 0.007 . . . . . A 12 ABA HA . 25187 1 100 . 1 1 12 12 ABA HB2 H 1 2.586 0.007 . . . . . A 12 ABA HB2 . 25187 1 101 . 1 1 12 12 ABA HB3 H 1 2.458 0.005 . . . . . A 12 ABA HB3 . 25187 1 102 . 1 1 12 12 ABA HG1 H 1 5.579 0.008 . . . . . A 12 ABA HG1 . 25187 1 103 . 1 1 12 12 ABA HG2 H 1 5.579 0.008 . . . . . A 12 ABA HG2 . 25187 1 104 . 1 1 12 12 ABA HG3 H 1 5.579 0.008 . . . . . A 12 ABA HG3 . 25187 1 105 . 1 1 12 12 ABA N N 15 122.041 0.000 . . . . . A 12 ABA N . 25187 1 106 . 1 1 13 13 ARG H H 1 8.046 0.002 . . . . . A 13 ARG H . 25187 1 107 . 1 1 13 13 ARG HA H 1 4.266 0.022 . . . . . A 13 ARG HA . 25187 1 108 . 1 1 13 13 ARG HB2 H 1 1.888 0.019 . . . . . A 13 ARG HB2 . 25187 1 109 . 1 1 13 13 ARG HB3 H 1 1.769 0.016 . . . . . A 13 ARG HB3 . 25187 1 110 . 1 1 13 13 ARG HG2 H 1 1.641 0.007 . . . . . A 13 ARG HG2 . 25187 1 111 . 1 1 13 13 ARG HD2 H 1 3.214 0.001 . . . . . A 13 ARG HD2 . 25187 1 112 . 1 1 13 13 ARG HE H 1 7.188 0.002 . . . . . A 13 ARG HE . 25187 1 113 . 1 1 13 13 ARG CA C 13 56.212 0.000 . . . . . A 13 ARG CA . 25187 1 114 . 1 1 13 13 ARG CB C 13 30.961 0.004 . . . . . A 13 ARG CB . 25187 1 115 . 1 1 13 13 ARG N N 15 123.472 0.000 . . . . . A 13 ARG N . 25187 1 stop_ save_