data_30486 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30486 _Entry.Title ; Solution structure of Rbfox2 RRM mimetic peptide CPfox2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-03 _Entry.Accession_date 2018-07-03 _Entry.Last_release_date 2018-08-10 _Entry.Original_release_date 2018-08-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30486 stop_ 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.ORCID _Entry_author.Entry_ID 1 Y.-T. Sun . . . . 30486 2 M. Shortridge M. D. . . 30486 3 G. Varani G. . . . 30486 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'RNA BINDING PROTEIN' . 30486 'RNA recognition' . 30486 'peptide structure' . 30486 peptidomimetics . 30486 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30486 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 106 30486 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 . . 2019-05-07 . original BMRB . 30486 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6DZ9 . 30486 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30486 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/cbic.201800645 _Citation.PubMed_ID 30537200 _Citation.Full_citation . _Citation.Title ; A Small Cyclic beta-Hairpin Peptide Mimics the Rbfox2 RNA Recognition Motif and Binds to the Precursor miRNA 20b. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full 'Chembiochem : a European journal of chemical biology' _Citation.Journal_volume 20 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1439-7633 _Citation.Journal_CSD 0353 _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 931 _Citation.Page_last 939 _Citation.Year 2019 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yi-Ting Sun Y. T. . . 30486 1 2 Matthew Shortridge M. D. . . 30486 1 3 Gabriele Varani G. . . . 30486 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30486 _Assembly.ID 1 _Assembly.Name CPfox2 _Assembly.BMRB_code . _Assembly.Number_of_components . _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 1 $entity_1 A A yes . . . . . . 30486 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30486 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSKRFRXPIIFNER ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _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 syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1721.015 _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 . 30486 1 2 . SER . 30486 1 3 . LYS . 30486 1 4 . ARG . 30486 1 5 . PHE . 30486 1 6 . ARG . 30486 1 7 . DPR . 30486 1 8 . PRO . 30486 1 9 . ILE . 30486 1 10 . ILE . 30486 1 11 . PHE . 30486 1 12 . ASN . 30486 1 13 . GLU . 30486 1 14 . ARG . 30486 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 30486 1 . SER 2 2 30486 1 . LYS 3 3 30486 1 . ARG 4 4 30486 1 . PHE 5 5 30486 1 . ARG 6 6 30486 1 . DPR 7 7 30486 1 . PRO 8 8 30486 1 . ILE 9 9 30486 1 . ILE 10 10 30486 1 . PHE 11 11 30486 1 . ASN 12 12 30486 1 . GLU 13 13 30486 1 . ARG 14 14 30486 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 30486 _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_1 . 36630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30486 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 30486 _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_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30486 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 30486 _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.Atom_nomenclature_source . _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 C1CC(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 30486 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30486 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 30486 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 30486 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 30486 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 30486 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 30486 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 30486 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 30486 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 . 30486 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 30486 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 30486 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 30486 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 30486 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 30486 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 30486 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 30486 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 30486 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 30486 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 30486 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 30486 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 30486 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 30486 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 30486 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 30486 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 30486 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 . 30486 DPR 2 . SING N CD no N 2 . 30486 DPR 3 . SING N H no N 3 . 30486 DPR 4 . SING CA CB no N 4 . 30486 DPR 5 . SING CA C no N 5 . 30486 DPR 6 . SING CA HA no N 6 . 30486 DPR 7 . SING CB CG no N 7 . 30486 DPR 8 . SING CB HB2 no N 8 . 30486 DPR 9 . SING CB HB3 no N 9 . 30486 DPR 10 . SING CG CD no N 10 . 30486 DPR 11 . SING CG HG2 no N 11 . 30486 DPR 12 . SING CG HG3 no N 12 . 30486 DPR 13 . SING CD HD2 no N 13 . 30486 DPR 14 . SING CD HD3 no N 14 . 30486 DPR 15 . DOUB C O no N 15 . 30486 DPR 16 . SING C OXT no N 16 . 30486 DPR 17 . SING OXT HXT no N 17 . 30486 DPR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30486 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '3.0 mg/mL CPfox2, 90% H2O/10% D2O' _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 CPfox2 'natural abundance' 1 $assembly 1 $entity_1 . . 3.0 . . mg/mL . . . . 30486 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30486 1 3 'potassium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30486 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 30486 _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' 20 . mM 30486 1 pH 6.5 . pH 30486 1 pressure 1 . atm 30486 1 temperature 278 . K 30486 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30486 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30486 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30486 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30486 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30486 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30486 2 'structure calculation' 30486 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30486 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30486 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30486 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30486 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 30486 _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 NMR_spectrometer_1 Bruker DRX . 500 . . . 30486 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 30486 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30486 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30486 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30486 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30486 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30486 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30486 1 2 '2D 1H-1H NOESY' . . . 30486 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.Ambiguity_set_ID _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 H H 1 8.445 0.00 . . . . . . A 1 GLY H1 . 30486 1 2 . 1 1 1 1 GLY HA2 H 1 3.619 0.00 . . . . . . A 1 GLY HA2 . 30486 1 3 . 1 1 1 1 GLY HA3 H 1 4.144 0.00 . . . . . . A 1 GLY HA3 . 30486 1 4 . 1 1 2 2 SER H H 1 7.792 0.00 . . . . . . A 2 SER H . 30486 1 5 . 1 1 2 2 SER HA H 1 4.596 0.00 . . . . . . A 2 SER HA . 30486 1 6 . 1 1 2 2 SER HB2 H 1 3.721 0.00 . . . . . . A 2 SER HB2 . 30486 1 7 . 1 1 2 2 SER HB3 H 1 3.721 0.00 . . . . . . A 2 SER HB3 . 30486 1 8 . 1 1 3 3 LYS H H 1 8.528 0.00 . . . . . . A 3 LYS H . 30486 1 9 . 1 1 3 3 LYS HA H 1 4.457 0.00 . . . . . . A 3 LYS HA . 30486 1 10 . 1 1 3 3 LYS HB2 H 1 1.523 0.01 . . . . . . A 3 LYS HB2 . 30486 1 11 . 1 1 3 3 LYS HB3 H 1 1.523 0.01 . . . . . . A 3 LYS HB3 . 30486 1 12 . 1 1 3 3 LYS HG2 H 1 1.043 0.01 . . . . . . A 3 LYS HG2 . 30486 1 13 . 1 1 3 3 LYS HG3 H 1 1.043 0.01 . . . . . . A 3 LYS HG3 . 30486 1 14 . 1 1 3 3 LYS HD2 H 1 1.250 0.00 . . . . . . A 3 LYS HD2 . 30486 1 15 . 1 1 3 3 LYS HD3 H 1 1.250 0.00 . . . . . . A 3 LYS HD3 . 30486 1 16 . 1 1 3 3 LYS HE2 H 1 2.825 0.00 . . . . . . A 3 LYS HE2 . 30486 1 17 . 1 1 3 3 LYS HE3 H 1 2.825 0.00 . . . . . . A 3 LYS HE3 . 30486 1 18 . 1 1 3 3 LYS HZ1 H 1 7.585 0.00 . . . . . . A 3 LYS HZ1 . 30486 1 19 . 1 1 3 3 LYS HZ2 H 1 7.585 0.00 . . . . . . A 3 LYS HZ2 . 30486 1 20 . 1 1 3 3 LYS HZ3 H 1 7.585 0.00 . . . . . . A 3 LYS HZ3 . 30486 1 21 . 1 1 4 4 ARG H H 1 8.580 0.00 . . . . . . A 4 ARG H . 30486 1 22 . 1 1 4 4 ARG HA H 1 4.392 0.00 . . . . . . A 4 ARG HA . 30486 1 23 . 1 1 4 4 ARG HB2 H 1 1.461 0.00 . . . . . . A 4 ARG HB2 . 30486 1 24 . 1 1 4 4 ARG HB3 H 1 1.342 0.00 . . . . . . A 4 ARG HB3 . 30486 1 25 . 1 1 4 4 ARG HG2 H 1 0.921 0.00 . . . . . . A 4 ARG HG2 . 30486 1 26 . 1 1 4 4 ARG HG3 H 1 0.921 0.00 . . . . . . A 4 ARG HG3 . 30486 1 27 . 1 1 4 4 ARG HD2 H 1 3.027 0.01 . . . . . . A 4 ARG HD2 . 30486 1 28 . 1 1 4 4 ARG HD3 H 1 3.027 0.01 . . . . . . A 4 ARG HD3 . 30486 1 29 . 1 1 4 4 ARG HE H 1 7.192 0.00 . . . . . . A 4 ARG HE . 30486 1 30 . 1 1 5 5 PHE H H 1 8.546 0.00 . . . . . . A 5 PHE H . 30486 1 31 . 1 1 5 5 PHE HA H 1 5.166 0.00 . . . . . . A 5 PHE HA . 30486 1 32 . 1 1 5 5 PHE HB2 H 1 3.239 0.00 . . . . . . A 5 PHE HB2 . 30486 1 33 . 1 1 5 5 PHE HB3 H 1 2.771 0.01 . . . . . . A 5 PHE HB3 . 30486 1 34 . 1 1 6 6 ARG H H 1 9.301 0.00 . . . . . . A 6 ARG H . 30486 1 35 . 1 1 6 6 ARG HA H 1 4.888 0.01 . . . . . . A 6 ARG HA . 30486 1 36 . 1 1 6 6 ARG HB2 H 1 1.794 0.01 . . . . . . A 6 ARG HB2 . 30486 1 37 . 1 1 6 6 ARG HB3 H 1 1.696 0.00 . . . . . . A 6 ARG HB3 . 30486 1 38 . 1 1 6 6 ARG HG2 H 1 1.518 0.00 . . . . . . A 6 ARG HG2 . 30486 1 39 . 1 1 6 6 ARG HG3 H 1 1.458 0.01 . . . . . . A 6 ARG HG3 . 30486 1 40 . 1 1 6 6 ARG HD2 H 1 3.041 0.00 . . . . . . A 6 ARG HD2 . 30486 1 41 . 1 1 6 6 ARG HD3 H 1 2.924 0.01 . . . . . . A 6 ARG HD3 . 30486 1 42 . 1 1 6 6 ARG HE H 1 7.030 0.00 . . . . . . A 6 ARG HE . 30486 1 43 . 1 1 7 7 DPR HA H 1 4.733 0.00 . . . . . . A 7 DPR HA . 30486 1 44 . 1 1 7 7 DPR HB2 H 1 2.095 0.00 . . . . . . A 7 DPR HB2 . 30486 1 45 . 1 1 7 7 DPR HB3 H 1 2.252 0.00 . . . . . . A 7 DPR HB3 . 30486 1 46 . 1 1 7 7 DPR HD2 H 1 3.471 0.00 . . . . . . A 7 DPR HD2 . 30486 1 47 . 1 1 7 7 DPR HD3 H 1 3.816 0.00 . . . . . . A 7 DPR HD3 . 30486 1 48 . 1 1 7 7 DPR HG2 H 1 1.853 0.00 . . . . . . A 7 DPR HG2 . 30486 1 49 . 1 1 7 7 DPR HG3 H 1 1.955 0.00 . . . . . . A 7 DPR HG3 . 30486 1 50 . 1 1 8 8 PRO HA H 1 4.498 0.00 . . . . . . A 8 PRO HA . 30486 1 51 . 1 1 8 8 PRO HB2 H 1 2.198 0.01 . . . . . . A 8 PRO HB2 . 30486 1 52 . 1 1 8 8 PRO HB3 H 1 2.198 0.01 . . . . . . A 8 PRO HB3 . 30486 1 53 . 1 1 8 8 PRO HG2 H 1 1.906 0.00 . . . . . . A 8 PRO HG2 . 30486 1 54 . 1 1 8 8 PRO HG3 H 1 1.906 0.00 . . . . . . A 8 PRO HG3 . 30486 1 55 . 1 1 8 8 PRO HD2 H 1 3.948 0.00 . . . . . . A 8 PRO HD2 . 30486 1 56 . 1 1 8 8 PRO HD3 H 1 3.709 0.00 . . . . . . A 8 PRO HD3 . 30486 1 57 . 1 1 9 9 ILE H H 1 7.711 0.13 . . . . . . A 9 ILE H . 30486 1 58 . 1 1 9 9 ILE HA H 1 4.060 0.00 . . . . . . A 9 ILE HA . 30486 1 59 . 1 1 9 9 ILE HB H 1 2.081 0.00 . . . . . . A 9 ILE HB . 30486 1 60 . 1 1 9 9 ILE HG12 H 1 1.237 0.00 . . . . . . A 9 ILE HG12 . 30486 1 61 . 1 1 9 9 ILE HG21 H 1 0.805 0.00 . . . . . . A 9 ILE HG21 . 30486 1 62 . 1 1 9 9 ILE HG22 H 1 0.805 0.00 . . . . . . A 9 ILE HG22 . 30486 1 63 . 1 1 9 9 ILE HG23 H 1 0.805 0.00 . . . . . . A 9 ILE HG23 . 30486 1 64 . 1 1 9 9 ILE HD11 H 1 0.702 0.00 . . . . . . A 9 ILE HD11 . 30486 1 65 . 1 1 9 9 ILE HD12 H 1 0.702 0.00 . . . . . . A 9 ILE HD12 . 30486 1 66 . 1 1 9 9 ILE HD13 H 1 0.702 0.00 . . . . . . A 9 ILE HD13 . 30486 1 67 . 1 1 10 10 ILE H H 1 8.294 0.00 . . . . . . A 10 ILE H . 30486 1 68 . 1 1 10 10 ILE HA H 1 4.319 0.00 . . . . . . A 10 ILE HA . 30486 1 69 . 1 1 10 10 ILE HB H 1 1.464 0.00 . . . . . . A 10 ILE HB . 30486 1 70 . 1 1 10 10 ILE HG12 H 1 1.317 0.00 . . . . . . A 10 ILE HG12 . 30486 1 71 . 1 1 10 10 ILE HG13 H 1 1.317 0.00 . . . . . . A 10 ILE HG13 . 30486 1 72 . 1 1 10 10 ILE HG21 H 1 0.697 0.00 . . . . . . A 10 ILE HG21 . 30486 1 73 . 1 1 10 10 ILE HG22 H 1 0.697 0.00 . . . . . . A 10 ILE HG22 . 30486 1 74 . 1 1 10 10 ILE HG23 H 1 0.697 0.00 . . . . . . A 10 ILE HG23 . 30486 1 75 . 1 1 10 10 ILE HD11 H 1 0.531 0.00 . . . . . . A 10 ILE HD11 . 30486 1 76 . 1 1 10 10 ILE HD12 H 1 0.531 0.00 . . . . . . A 10 ILE HD12 . 30486 1 77 . 1 1 10 10 ILE HD13 H 1 0.531 0.00 . . . . . . A 10 ILE HD13 . 30486 1 78 . 1 1 11 11 PHE H H 1 8.938 0.00 . . . . . . A 11 PHE H . 30486 1 79 . 1 1 11 11 PHE HA H 1 4.686 0.00 . . . . . . A 11 PHE HA . 30486 1 80 . 1 1 11 11 PHE HB2 H 1 2.854 0.00 . . . . . . A 11 PHE HB2 . 30486 1 81 . 1 1 11 11 PHE HB3 H 1 2.854 0.00 . . . . . . A 11 PHE HB3 . 30486 1 82 . 1 1 11 11 PHE HD1 H 1 6.975 0.00 . . . . . . A 11 PHE HD1 . 30486 1 83 . 1 1 11 11 PHE HD2 H 1 6.975 0.00 . . . . . . A 11 PHE HD2 . 30486 1 84 . 1 1 11 11 PHE HE1 H 1 7.116 0.00 . . . . . . A 11 PHE HE1 . 30486 1 85 . 1 1 11 11 PHE HE2 H 1 7.116 0.00 . . . . . . A 11 PHE HE2 . 30486 1 86 . 1 1 12 12 ASN H H 1 8.659 0.00 . . . . . . A 12 ASN H . 30486 1 87 . 1 1 12 12 ASN HA H 1 4.492 0.19 . . . . . . A 12 ASN HA . 30486 1 88 . 1 1 12 12 ASN HB2 H 1 2.566 0.01 . . . . . . A 12 ASN HB2 . 30486 1 89 . 1 1 12 12 ASN HB3 H 1 2.449 0.01 . . . . . . A 12 ASN HB3 . 30486 1 90 . 1 1 12 12 ASN HD21 H 1 6.730 0.00 . . . . . . A 12 ASN HD21 . 30486 1 91 . 1 1 12 12 ASN HD22 H 1 7.452 0.00 . . . . . . A 12 ASN HD22 . 30486 1 92 . 1 1 13 13 GLU H H 1 8.575 0.00 . . . . . . A 13 GLU H . 30486 1 93 . 1 1 13 13 GLU HA H 1 4.435 0.00 . . . . . . A 13 GLU HA . 30486 1 94 . 1 1 13 13 GLU HB2 H 1 1.865 0.00 . . . . . . A 13 GLU HB2 . 30486 1 95 . 1 1 13 13 GLU HB3 H 1 1.780 0.00 . . . . . . A 13 GLU HB3 . 30486 1 96 . 1 1 13 13 GLU HG2 H 1 2.117 0.00 . . . . . . A 13 GLU HG2 . 30486 1 97 . 1 1 13 13 GLU HG3 H 1 2.038 0.00 . . . . . . A 13 GLU HG3 . 30486 1 98 . 1 1 14 14 ARG H H 1 9.339 0.00 . . . . . . A 14 ARG H . 30486 1 99 . 1 1 14 14 ARG HA H 1 3.887 0.00 . . . . . . A 14 ARG HA . 30486 1 100 . 1 1 14 14 ARG HB2 H 1 1.924 0.01 . . . . . . A 14 ARG HB2 . 30486 1 101 . 1 1 14 14 ARG HB3 H 1 1.924 0.01 . . . . . . A 14 ARG HB3 . 30486 1 102 . 1 1 14 14 ARG HG2 H 1 1.548 0.00 . . . . . . A 14 ARG HG2 . 30486 1 103 . 1 1 14 14 ARG HG3 H 1 1.548 0.00 . . . . . . A 14 ARG HG3 . 30486 1 104 . 1 1 14 14 ARG HD2 H 1 3.177 0.00 . . . . . . A 14 ARG HD2 . 30486 1 105 . 1 1 14 14 ARG HD3 H 1 3.177 0.00 . . . . . . A 14 ARG HD3 . 30486 1 106 . 1 1 14 14 ARG HE H 1 7.293 0.00 . . . . . . A 14 ARG HE . 30486 1 stop_ save_