data_30258 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30258 _Entry.Title ; Structure of wild type pre-miR21 apical loop ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-27 _Entry.Accession_date 2017-02-27 _Entry.Last_release_date 2017-05-25 _Entry.Original_release_date 2017-05-25 _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_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 M. Shortridge M. D. . . 30258 2 G. Varani G. . . . 30258 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'TRANSPORT PROTEIN-RNA complex' . 30258 'microRNA miR-21 oncomiR pre-miRNA' . 30258 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 30258 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 13 30258 '1H chemical shifts' 244 30258 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 . . 2018-03-15 2017-02-27 update BMRB 'update entry citation' 30258 1 . . 2017-06-08 2017-02-27 original author 'original release' 30258 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5UZZ 'BMRB Entry Tracking System' 30258 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30258 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acschembio.7b00180 _Citation.PubMed_ID 28437065 _Citation.Full_citation . _Citation.Title ; A macrocyclic peptide ligand binds the oncogenic microRNA-21 precursor and suppresses Dicer processing. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1554-8937 _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 1611 _Citation.Page_last 1620 _Citation.Year 2017 _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 M. Shortridge M. D. . . 30258 1 2 M. Walker M. J. . . 30258 1 3 T. Pavelitz T. . . . 30258 1 4 Y. Chen Y. . . . 30258 1 5 W. Yang W. . . . 30258 1 6 G. Varani G. . . . 30258 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30258 _Assembly.ID 1 _Assembly.Name '14-mer Peptide/RNA Complex' _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 . . . . . . 30258 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30258 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30258 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGUGUUGACUGUUGAAUCUC AUGGCAACACC ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 31 _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 9912.896 _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 22 G . 30258 1 2 23 G . 30258 1 3 24 U . 30258 1 4 25 G . 30258 1 5 26 U . 30258 1 6 27 U . 30258 1 7 28 G . 30258 1 8 29 A . 30258 1 9 30 C . 30258 1 10 31 U . 30258 1 11 32 G . 30258 1 12 33 U . 30258 1 13 34 U . 30258 1 14 35 G . 30258 1 15 36 A . 30258 1 16 37 A . 30258 1 17 38 U . 30258 1 18 39 C . 30258 1 19 40 U . 30258 1 20 41 C . 30258 1 21 42 A . 30258 1 22 43 U . 30258 1 23 44 G . 30258 1 24 45 G . 30258 1 25 46 C . 30258 1 26 47 A . 30258 1 27 48 A . 30258 1 28 49 C . 30258 1 29 50 A . 30258 1 30 51 C . 30258 1 31 52 C . 30258 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 . G 1 1 30258 1 . G 2 2 30258 1 . U 3 3 30258 1 . G 4 4 30258 1 . U 5 5 30258 1 . U 6 6 30258 1 . G 7 7 30258 1 . A 8 8 30258 1 . C 9 9 30258 1 . U 10 10 30258 1 . G 11 11 30258 1 . U 12 12 30258 1 . U 13 13 30258 1 . G 14 14 30258 1 . A 15 15 30258 1 . A 16 16 30258 1 . U 17 17 30258 1 . C 18 18 30258 1 . U 19 19 30258 1 . C 20 20 30258 1 . A 21 21 30258 1 . U 22 22 30258 1 . G 23 23 30258 1 . G 24 24 30258 1 . C 25 25 30258 1 . A 26 26 30258 1 . A 27 27 30258 1 . C 28 28 30258 1 . A 29 29 30258 1 . C 30 30 30258 1 . C 31 31 30258 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30258 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RVRTRGKRRIRRXP ; _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 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1812.225 _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 . ARG . 30258 2 2 . VAL . 30258 2 3 . ARG . 30258 2 4 . THR . 30258 2 5 . ARG . 30258 2 6 . GLY . 30258 2 7 . LYS . 30258 2 8 . ARG . 30258 2 9 . ARG . 30258 2 10 . ILE . 30258 2 11 . ARG . 30258 2 12 . ARG . 30258 2 13 . DPR . 30258 2 14 . PRO . 30258 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ARG 1 1 30258 2 . VAL 2 2 30258 2 . ARG 3 3 30258 2 . THR 4 4 30258 2 . ARG 5 5 30258 2 . GLY 6 6 30258 2 . LYS 7 7 30258 2 . ARG 8 8 30258 2 . ARG 9 9 30258 2 . ILE 10 10 30258 2 . ARG 11 11 30258 2 . ARG 12 12 30258 2 . DPR 13 13 30258 2 . PRO 14 14 30258 2 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 30258 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30258 1 2 2 $entity_2 . 32630 organism . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30258 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 30258 _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' . . . . . . . . . . . . . . . . 30258 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30258 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 30258 _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 30258 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30258 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 30258 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 30258 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 30258 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 30258 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 30258 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 30258 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 30258 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 . 30258 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 30258 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 30258 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 30258 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 30258 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 30258 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 30258 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 30258 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 30258 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 30258 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 30258 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 30258 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 30258 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 30258 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 30258 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 30258 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 30258 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 . 30258 DPR 2 . SING N CD no N 2 . 30258 DPR 3 . SING N H no N 3 . 30258 DPR 4 . SING CA CB no N 4 . 30258 DPR 5 . SING CA C no N 5 . 30258 DPR 6 . SING CA HA no N 6 . 30258 DPR 7 . SING CB CG no N 7 . 30258 DPR 8 . SING CB HB2 no N 8 . 30258 DPR 9 . SING CB HB3 no N 9 . 30258 DPR 10 . SING CG CD no N 10 . 30258 DPR 11 . SING CG HG2 no N 11 . 30258 DPR 12 . SING CG HG3 no N 12 . 30258 DPR 13 . SING CD HD2 no N 13 . 30258 DPR 14 . SING CD HD3 no N 14 . 30258 DPR 15 . DOUB C O no N 15 . 30258 DPR 16 . SING C OXT no N 16 . 30258 DPR 17 . SING OXT HXT no N 17 . 30258 DPR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30258 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.8 mM pre-miR21, 0.8 mM ARG-VAL-ARG-THR-ARG-GLY-LYS-ARG-ARG-ILE-ARG-ARG-DPR-PRO, 10 mM potassium phosphate, 10 mM sodium chloride, 10 mM EDTA, 100% D2O. ; _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 ARG-VAL-ARG-THR-ARG-GLY-LYS-ARG-ARG-ILE-ARG-ARG-DPR-PRO 'natural abundance' . . 2 $entity_2 . . 0.8 . . mM . . . . 30258 1 2 EDTA 'natural abundance' . . . . . . 10 . . mM . . . . 30258 1 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30258 1 4 pre-miR21 'natural abundance' . . 1 $entity_1 . . 0.8 . . mM . . . . 30258 1 5 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30258 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30258 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM ARG-VAL-ARG-THR-ARG-GLY-LYS-ARG-ARG-ILE-ARG-ARG-DPR-PRO, 10 mM potassium phosphate, 10 mM sodium chloride, 95% H2O/5% D2O. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 ARG-VAL-ARG-THR-ARG-GLY-LYS-ARG-ARG-ILE-ARG-ARG-DPR-PRO 'natural abundance' . . 2 $entity_2 . . 1 . . mM . . . . 30258 2 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30258 2 3 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30258 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 30258 _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' 10 . mM 30258 1 pH 6.5 . pH 30258 1 pressure 1 . atm 30258 1 temperature 310 . K 30258 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30258 _Sample_condition_list.ID 2 _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' 10 . mM 30258 2 pH 6.5 . pH 30258 2 pressure 1 . atm 30258 2 temperature 310 . K 30258 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30258 _Software.ID 1 _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 . . 30258 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30258 1 'peak picking' 30258 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30258 _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' . . 30258 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30258 2 'structure calculation' 30258 2 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 30258 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with tci cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30258 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'with tci cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30258 _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 . . . 30258 1 2 NMR_spectrometer_2 Bruker AvanceIII . 800 . . . 30258 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 30258 _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 . . . . . . . . . . . . . . . . 30258 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30258 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30258 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30258 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30258 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30258 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 30258 _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30258 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30258 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30258 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 30258 _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' . . . 30258 1 2 '2D 1H-1H NOESY' . . . 30258 1 3 '2D 1H-1H NOESY' . . . 30258 1 4 '2D 1H-1H TOCSY' . . . 30258 1 5 '2D 1H-1H NOESY' . . . 30258 1 6 '2D 1H-15N HSQC' . . . 30258 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 G H1' H 1 5.83 . . . . . . . A 22 G H1' . 30258 1 2 . 1 1 1 1 G H3' H 1 4.73 . . . . . . . A 22 G H3' . 30258 1 3 . 1 1 1 1 G H4' H 1 4.51 . . . . . . . A 22 G H4' . 30258 1 4 . 1 1 1 1 G H5' H 1 4.46 . . . . . . . A 22 G H5' . 30258 1 5 . 1 1 1 1 G H5'' H 1 4.28 . . . . . . . A 22 G H5'' . 30258 1 6 . 1 1 1 1 G H8 H 1 8.17 . . . . . . . A 22 G H8 . 30258 1 7 . 1 1 1 1 G H2' H 1 4.95 . . . . . . . A 22 G H2' . 30258 1 8 . 1 1 2 2 G H1 H 1 13.39 . . . . . . . A 23 G H1 . 30258 1 9 . 1 1 2 2 G H1' H 1 5.9 . . . . . . . A 23 G H1' . 30258 1 10 . 1 1 2 2 G H3' H 1 4.58 . . . . . . . A 23 G H3' . 30258 1 11 . 1 1 2 2 G H4' H 1 4.53 . . . . . . . A 23 G H4' . 30258 1 12 . 1 1 2 2 G H5' H 1 4.52 . . . . . . . A 23 G H5' . 30258 1 13 . 1 1 2 2 G H5'' H 1 4.19 . . . . . . . A 23 G H5'' . 30258 1 14 . 1 1 2 2 G H8 H 1 7.6 . . . . . . . A 23 G H8 . 30258 1 15 . 1 1 2 2 G H21 H 1 6.33 . . . . . . . A 23 G H21 . 30258 1 16 . 1 1 2 2 G H2' H 1 4.49 . . . . . . . A 23 G H2' . 30258 1 17 . 1 1 3 3 U H1' H 1 5.57 . . . . . . . A 24 U H1' . 30258 1 18 . 1 1 3 3 U H3 H 1 13.76 . . . . . . . A 24 U H3 . 30258 1 19 . 1 1 3 3 U H3' H 1 4.56 . . . . . . . A 24 U H3' . 30258 1 20 . 1 1 3 3 U H4' H 1 4.47 . . . . . . . A 24 U H4' . 30258 1 21 . 1 1 3 3 U H5 H 1 5.08 . . . . . . . A 24 U H5 . 30258 1 22 . 1 1 3 3 U H5' H 1 4.57 . . . . . . . A 24 U H5' . 30258 1 23 . 1 1 3 3 U H5'' H 1 4.12 . . . . . . . A 24 U H5'' . 30258 1 24 . 1 1 3 3 U H6 H 1 7.64 . . . . . . . A 24 U H6 . 30258 1 25 . 1 1 3 3 U H2' H 1 4.69 . . . . . . . A 24 U H2' . 30258 1 26 . 1 1 4 4 G H1 H 1 12.61 . . . . . . . A 25 G H1 . 30258 1 27 . 1 1 4 4 G H1' H 1 5.74 . . . . . . . A 25 G H1' . 30258 1 28 . 1 1 4 4 G H3' H 1 4.5 . . . . . . . A 25 G H3' . 30258 1 29 . 1 1 4 4 G H4' H 1 4.49 . . . . . . . A 25 G H4' . 30258 1 30 . 1 1 4 4 G H5' H 1 4.47 . . . . . . . A 25 G H5' . 30258 1 31 . 1 1 4 4 G H5'' H 1 4.15 . . . . . . . A 25 G H5'' . 30258 1 32 . 1 1 4 4 G H8 H 1 7.64 . . . . . . . A 25 G H8 . 30258 1 33 . 1 1 4 4 G H21 H 1 6.51 . . . . . . . A 25 G H21 . 30258 1 34 . 1 1 4 4 G H2' H 1 4.46 . . . . . . . A 25 G H2' . 30258 1 35 . 1 1 5 5 U H1' H 1 5.45 . . . . . . . A 26 U H1' . 30258 1 36 . 1 1 5 5 U H3 H 1 14.3 . . . . . . . A 26 U H3 . 30258 1 37 . 1 1 5 5 U H3' H 1 4.45 . . . . . . . A 26 U H3' . 30258 1 38 . 1 1 5 5 U H4' H 1 4.42 . . . . . . . A 26 U H4' . 30258 1 39 . 1 1 5 5 U H5 H 1 5 . . . . . . . A 26 U H5 . 30258 1 40 . 1 1 5 5 U H5' H 1 4.58 . . . . . . . A 26 U H5' . 30258 1 41 . 1 1 5 5 U H5'' H 1 4.14 . . . . . . . A 26 U H5'' . 30258 1 42 . 1 1 5 5 U H6 H 1 7.62 . . . . . . . A 26 U H6 . 30258 1 43 . 1 1 5 5 U H2' H 1 4.43 . . . . . . . A 26 U H2' . 30258 1 44 . 1 1 6 6 U H1' H 1 5.6 . . . . . . . A 27 U H1' . 30258 1 45 . 1 1 6 6 U H3 H 1 13.12 . . . . . . . A 27 U H3 . 30258 1 46 . 1 1 6 6 U H3' H 1 4.7 . . . . . . . A 27 U H3' . 30258 1 47 . 1 1 6 6 U H4' H 1 4.56 . . . . . . . A 27 U H4' . 30258 1 48 . 1 1 6 6 U H5 H 1 5.4 . . . . . . . A 27 U H5 . 30258 1 49 . 1 1 6 6 U H5'' H 1 4.15 . . . . . . . A 27 U H5'' . 30258 1 50 . 1 1 6 6 U H6 H 1 7.7 . . . . . . . A 27 U H6 . 30258 1 51 . 1 1 6 6 U H2' H 1 4.52 . . . . . . . A 27 U H2' . 30258 1 52 . 1 1 7 7 G H1 H 1 11.77 . . . . . . . A 28 G H1 . 30258 1 53 . 1 1 7 7 G H1' H 1 5.68 . . . . . . . A 28 G H1' . 30258 1 54 . 1 1 7 7 G H8 H 1 7.7 . . . . . . . A 28 G H8 . 30258 1 55 . 1 1 7 7 G H21 H 1 7.22 . . . . . . . A 28 G H21 . 30258 1 56 . 1 1 7 7 G H22 H 1 5.96 . . . . . . . A 28 G H22 . 30258 1 57 . 1 1 7 7 G H2' H 1 4.41 . . . . . . . A 28 G H2' . 30258 1 58 . 1 1 8 8 A H1' H 1 5.94 . . . . . . . A 29 A H1' . 30258 1 59 . 1 1 8 8 A H8 H 1 8.13 . . . . . . . A 29 A H8 . 30258 1 60 . 1 1 8 8 A H2' H 1 4.6 . . . . . . . A 29 A H2' . 30258 1 61 . 1 1 9 9 C H5 H 1 5.29 . . . . . . . A 30 C H5 . 30258 1 62 . 1 1 9 9 C H6 H 1 7.3 . . . . . . . A 30 C H6 . 30258 1 63 . 1 1 10 10 U H1' H 1 5.376 . . . . . . . A 31 U H1' . 30258 1 64 . 1 1 10 10 U H5 H 1 5.49 . . . . . . . A 31 U H5 . 30258 1 65 . 1 1 10 10 U H6 H 1 7.65 . . . . . . . A 31 U H6 . 30258 1 66 . 1 1 10 10 U H2' H 1 4.41 . . . . . . . A 31 U H2' . 30258 1 67 . 1 1 11 11 G H4' H 1 4.28 . . . . . . . A 32 G H4' . 30258 1 68 . 1 1 11 11 G H8 H 1 7.74 . . . . . . . A 32 G H8 . 30258 1 69 . 1 1 11 11 G H2' H 1 4.54 . . . . . . . A 32 G H2' . 30258 1 70 . 1 1 12 12 U H1' H 1 5.65 . . . . . . . A 33 U H1' . 30258 1 71 . 1 1 12 12 U H5 H 1 5.65 . . . . . . . A 33 U H5 . 30258 1 72 . 1 1 12 12 U H6 H 1 7.65 . . . . . . . A 33 U H6 . 30258 1 73 . 1 1 12 12 U H2' H 1 4.26 . . . . . . . A 33 U H2' . 30258 1 74 . 1 1 13 13 U H1' H 1 5.64 . . . . . . . A 34 U H1' . 30258 1 75 . 1 1 13 13 U H4' H 1 4.31 . . . . . . . A 34 U H4' . 30258 1 76 . 1 1 13 13 U H5 H 1 5.46 . . . . . . . A 34 U H5 . 30258 1 77 . 1 1 13 13 U H6 H 1 7.6 . . . . . . . A 34 U H6 . 30258 1 78 . 1 1 13 13 U H2' H 1 4.505 . . . . . . . A 34 U H2' . 30258 1 79 . 1 1 14 14 G H1' H 1 5.63 . . . . . . . A 35 G H1' . 30258 1 80 . 1 1 14 14 G H4' H 1 4.36 . . . . . . . A 35 G H4' . 30258 1 81 . 1 1 14 14 G H8 H 1 7.82 . . . . . . . A 35 G H8 . 30258 1 82 . 1 1 14 14 G H2' H 1 4.66 . . . . . . . A 35 G H2' . 30258 1 83 . 1 1 15 15 A H1' H 1 5.83 . . . . . . . A 36 A H1' . 30258 1 84 . 1 1 15 15 A H4' H 1 4.47 . . . . . . . A 36 A H4' . 30258 1 85 . 1 1 15 15 A H8 H 1 8.14 . . . . . . . A 36 A H8 . 30258 1 86 . 1 1 15 15 A H2' H 1 4.64 . . . . . . . A 36 A H2' . 30258 1 87 . 1 1 16 16 A H1' H 1 5.65 . . . . . . . A 37 A H1' . 30258 1 88 . 1 1 16 16 A H8 H 1 7.82 . . . . . . . A 37 A H8 . 30258 1 89 . 1 1 16 16 A H2' H 1 4.29 . . . . . . . A 37 A H2' . 30258 1 90 . 1 1 17 17 U H1' H 1 5.77 . . . . . . . A 38 U H1' . 30258 1 91 . 1 1 17 17 U H4' H 1 4.39 . . . . . . . A 38 U H4' . 30258 1 92 . 1 1 17 17 U H5 H 1 5.63 . . . . . . . A 38 U H5 . 30258 1 93 . 1 1 17 17 U H6 H 1 7.69 . . . . . . . A 38 U H6 . 30258 1 94 . 1 1 17 17 U H2' H 1 4.55 . . . . . . . A 38 U H2' . 30258 1 95 . 1 1 18 18 C H1' H 1 5.84 . . . . . . . A 39 C H1' . 30258 1 96 . 1 1 18 18 C H5 H 1 5.78 . . . . . . . A 39 C H5 . 30258 1 97 . 1 1 18 18 C H6 H 1 7.79 . . . . . . . A 39 C H6 . 30258 1 98 . 1 1 18 18 C H2' H 1 4.34 . . . . . . . A 39 C H2' . 30258 1 99 . 1 1 19 19 U H1' H 1 5.78 . . . . . . . A 40 U H1' . 30258 1 100 . 1 1 19 19 U H3' H 1 4.51 . . . . . . . A 40 U H3' . 30258 1 101 . 1 1 19 19 U H5 H 1 5.79 . . . . . . . A 40 U H5 . 30258 1 102 . 1 1 19 19 U H6 H 1 7.73 . . . . . . . A 40 U H6 . 30258 1 103 . 1 1 19 19 U H2' H 1 4.4 . . . . . . . A 40 U H2' . 30258 1 104 . 1 1 20 20 C H1' H 1 5.69 . . . . . . . A 41 C H1' . 30258 1 105 . 1 1 20 20 C H4' H 1 4.41 . . . . . . . A 41 C H4' . 30258 1 106 . 1 1 20 20 C H5 H 1 5.89 . . . . . . . A 41 C H5 . 30258 1 107 . 1 1 20 20 C H6 H 1 7.73 . . . . . . . A 41 C H6 . 30258 1 108 . 1 1 20 20 C H2' H 1 4.67 . . . . . . . A 41 C H2' . 30258 1 109 . 1 1 21 21 A H1' H 1 5.92 . . . . . . . A 42 A H1' . 30258 1 110 . 1 1 21 21 A H8 H 1 8.07 . . . . . . . A 42 A H8 . 30258 1 111 . 1 1 22 22 U H5 H 1 5.38 . . . . . . . A 43 U H5 . 30258 1 112 . 1 1 22 22 U H6 H 1 7.54 . . . . . . . A 43 U H6 . 30258 1 113 . 1 1 23 23 G H8 H 1 7.74 . . . . . . . A 44 G H8 . 30258 1 114 . 1 1 23 23 G H2' H 1 4.67 . . . . . . . A 44 G H2' . 30258 1 115 . 1 1 24 24 G H1' H 1 5.8 . . . . . . . A 45 G H1' . 30258 1 116 . 1 1 24 24 G H8 H 1 7.87 . . . . . . . A 45 G H8 . 30258 1 117 . 1 1 24 24 G H2' H 1 4.53 . . . . . . . A 45 G H2' . 30258 1 118 . 1 1 25 25 C H5 H 1 5.3 . . . . . . . A 46 C H5 . 30258 1 119 . 1 1 25 25 C H6 H 1 7.52 . . . . . . . A 46 C H6 . 30258 1 120 . 1 1 26 26 A H1' H 1 5.76 . . . . . . . A 47 A H1' . 30258 1 121 . 1 1 26 26 A H2 H 1 6.51 . . . . . . . A 47 A H2 . 30258 1 122 . 1 1 26 26 A H3' H 1 4.75 . . . . . . . A 47 A H3' . 30258 1 123 . 1 1 26 26 A H8 H 1 7.98 . . . . . . . A 47 A H8 . 30258 1 124 . 1 1 26 26 A H2' H 1 4.47 . . . . . . . A 47 A H2' . 30258 1 125 . 1 1 27 27 A H1' H 1 5.84 . . . . . . . A 48 A H1' . 30258 1 126 . 1 1 27 27 A H2 H 1 7.54 . . . . . . . A 48 A H2 . 30258 1 127 . 1 1 27 27 A H3' H 1 4.63 . . . . . . . A 48 A H3' . 30258 1 128 . 1 1 27 27 A H4' H 1 4.46 . . . . . . . A 48 A H4' . 30258 1 129 . 1 1 27 27 A H5' H 1 4.58 . . . . . . . A 48 A H5' . 30258 1 130 . 1 1 27 27 A H5'' H 1 4.12 . . . . . . . A 48 A H5'' . 30258 1 131 . 1 1 27 27 A H8 H 1 7.87 . . . . . . . A 48 A H8 . 30258 1 132 . 1 1 27 27 A H2' H 1 4.32 . . . . . . . A 48 A H2' . 30258 1 133 . 1 1 28 28 C H1' H 1 5.28 . . . . . . . A 49 C H1' . 30258 1 134 . 1 1 28 28 C H3' H 1 4.44 . . . . . . . A 49 C H3' . 30258 1 135 . 1 1 28 28 C H4' H 1 4.36 . . . . . . . A 49 C H4' . 30258 1 136 . 1 1 28 28 C H5 H 1 5.1 . . . . . . . A 49 C H5 . 30258 1 137 . 1 1 28 28 C H5' H 1 4.47 . . . . . . . A 49 C H5' . 30258 1 138 . 1 1 28 28 C H5'' H 1 4.04 . . . . . . . A 49 C H5'' . 30258 1 139 . 1 1 28 28 C H6 H 1 7.39 . . . . . . . A 49 C H6 . 30258 1 140 . 1 1 28 28 C H2' H 1 4.19 . . . . . . . A 49 C H2' . 30258 1 141 . 1 1 29 29 A H1' H 1 5.88 . . . . . . . A 50 A H1' . 30258 1 142 . 1 1 29 29 A H2 H 1 7.38 . . . . . . . A 50 A H2 . 30258 1 143 . 1 1 29 29 A H3' H 1 4.64 . . . . . . . A 50 A H3' . 30258 1 144 . 1 1 29 29 A H4' H 1 4.44 . . . . . . . A 50 A H4' . 30258 1 145 . 1 1 29 29 A H8 H 1 7.99 . . . . . . . A 50 A H8 . 30258 1 146 . 1 1 29 29 A H2' H 1 4.49 . . . . . . . A 50 A H2' . 30258 1 147 . 1 1 30 30 C H1' H 1 5.39 . . . . . . . A 51 C H1' . 30258 1 148 . 1 1 30 30 C H3' H 1 4.35 . . . . . . . A 51 C H3' . 30258 1 149 . 1 1 30 30 C H4' H 1 4.36 . . . . . . . A 51 C H4' . 30258 1 150 . 1 1 30 30 C H5 H 1 5.12 . . . . . . . A 51 C H5 . 30258 1 151 . 1 1 30 30 C H5' H 1 4.48 . . . . . . . A 51 C H5' . 30258 1 152 . 1 1 30 30 C H5'' H 1 4.03 . . . . . . . A 51 C H5'' . 30258 1 153 . 1 1 30 30 C H6 H 1 7.48 . . . . . . . A 51 C H6 . 30258 1 154 . 1 1 30 30 C H2' H 1 4.1 . . . . . . . A 51 C H2' . 30258 1 155 . 1 1 31 31 C H1' H 1 5.73 . . . . . . . A 52 C H1' . 30258 1 156 . 1 1 31 31 C H3' H 1 4.13 . . . . . . . A 52 C H3' . 30258 1 157 . 1 1 31 31 C H4' H 1 4.13 . . . . . . . A 52 C H4' . 30258 1 158 . 1 1 31 31 C H5 H 1 5.4 . . . . . . . A 52 C H5 . 30258 1 159 . 1 1 31 31 C H5' H 1 4.44 . . . . . . . A 52 C H5' . 30258 1 160 . 1 1 31 31 C H5'' H 1 4.01 . . . . . . . A 52 C H5'' . 30258 1 161 . 1 1 31 31 C H6 H 1 7.61 . . . . . . . A 52 C H6 . 30258 1 162 . 1 1 31 31 C H2' H 1 3.97 . . . . . . . A 52 C H2' . 30258 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 30258 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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' . . . 30258 2 2 '2D 1H-1H NOESY' . . . 30258 2 3 '2D 1H-1H NOESY' . . . 30258 2 4 '2D 1H-1H TOCSY' . . . 30258 2 5 '2D 1H-1H NOESY' . . . 30258 2 6 '2D 1H-15N HSQC' . . . 30258 2 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 . 2 2 1 1 ARG H H 1 7.683 . . . . . . . B 1 ARG H1 . 30258 2 2 . 2 2 1 1 ARG HA H 1 4.503 . . . . . . . B 1 ARG HA . 30258 2 3 . 2 2 1 1 ARG HB3 H 1 1.809 . . . . . . . B 1 ARG HB3 . 30258 2 4 . 2 2 1 1 ARG HG2 H 1 1.552 . . . . . . . B 1 ARG HG2 . 30258 2 5 . 2 2 1 1 ARG HG3 H 1 1.608 . . . . . . . B 1 ARG HG3 . 30258 2 6 . 2 2 1 1 ARG HD3 H 1 3.182 . . . . . . . B 1 ARG HD3 . 30258 2 7 . 2 2 1 1 ARG N N 15 120.419 . . . . . . . B 1 ARG N . 30258 2 8 . 2 2 2 2 VAL H H 1 8.443 . . . . . . . B 2 VAL H . 30258 2 9 . 2 2 2 2 VAL HA H 1 4.596 . . . . . . . B 2 VAL HA . 30258 2 10 . 2 2 2 2 VAL HB H 1 1.873 . . . . . . . B 2 VAL HB . 30258 2 11 . 2 2 2 2 VAL HG11 H 1 0.760 . . . . . . . B 2 VAL HG11 . 30258 2 12 . 2 2 2 2 VAL HG12 H 1 0.760 . . . . . . . B 2 VAL HG12 . 30258 2 13 . 2 2 2 2 VAL HG13 H 1 0.760 . . . . . . . B 2 VAL HG13 . 30258 2 14 . 2 2 2 2 VAL HG21 H 1 0.811 . . . . . . . B 2 VAL HG21 . 30258 2 15 . 2 2 2 2 VAL HG22 H 1 0.811 . . . . . . . B 2 VAL HG22 . 30258 2 16 . 2 2 2 2 VAL HG23 H 1 0.811 . . . . . . . B 2 VAL HG23 . 30258 2 17 . 2 2 2 2 VAL N N 15 122.897 . . . . . . . B 2 VAL N . 30258 2 18 . 2 2 3 3 ARG H H 1 8.782 . . . . . . . B 3 ARG H . 30258 2 19 . 2 2 3 3 ARG HA H 1 4.683 . . . . . . . B 3 ARG HA . 30258 2 20 . 2 2 3 3 ARG HB3 H 1 1.810 . . . . . . . B 3 ARG HB3 . 30258 2 21 . 2 2 3 3 ARG HG2 H 1 1.466 . . . . . . . B 3 ARG HG2 . 30258 2 22 . 2 2 3 3 ARG HG3 H 1 1.557 . . . . . . . B 3 ARG HG3 . 30258 2 23 . 2 2 3 3 ARG HD3 H 1 3.140 . . . . . . . B 3 ARG HD3 . 30258 2 24 . 2 2 3 3 ARG N N 15 126.728 . . . . . . . B 3 ARG N . 30258 2 25 . 2 2 4 4 THR H H 1 8.623 . . . . . . . B 4 THR H . 30258 2 26 . 2 2 4 4 THR HA H 1 4.835 . . . . . . . B 4 THR HA . 30258 2 27 . 2 2 4 4 THR HB H 1 4.020 . . . . . . . B 4 THR HB . 30258 2 28 . 2 2 4 4 THR HG21 H 1 1.054 . . . . . . . B 4 THR HG21 . 30258 2 29 . 2 2 4 4 THR HG22 H 1 1.054 . . . . . . . B 4 THR HG22 . 30258 2 30 . 2 2 4 4 THR HG23 H 1 1.054 . . . . . . . B 4 THR HG23 . 30258 2 31 . 2 2 4 4 THR N N 15 117.734 . . . . . . . B 4 THR N . 30258 2 32 . 2 2 5 5 ARG H H 1 8.783 . . . . . . . B 5 ARG H . 30258 2 33 . 2 2 5 5 ARG HA H 1 4.772 . . . . . . . B 5 ARG HA . 30258 2 34 . 2 2 5 5 ARG HB3 H 1 1.684 . . . . . . . B 5 ARG HB3 . 30258 2 35 . 2 2 5 5 ARG HG2 H 1 1.562 . . . . . . . B 5 ARG HG2 . 30258 2 36 . 2 2 5 5 ARG HG3 H 1 1.468 . . . . . . . B 5 ARG HG3 . 30258 2 37 . 2 2 5 5 ARG HD3 H 1 3.129 . . . . . . . B 5 ARG HD3 . 30258 2 38 . 2 2 5 5 ARG N N 15 127.075 . . . . . . . B 5 ARG N . 30258 2 39 . 2 2 6 6 GLY H H 1 9.054 . . . . . . . B 6 GLY H . 30258 2 40 . 2 2 6 6 GLY HA2 H 1 3.697 . . . . . . . B 6 GLY HA2 . 30258 2 41 . 2 2 6 6 GLY HA3 H 1 3.980 . . . . . . . B 6 GLY HA3 . 30258 2 42 . 2 2 6 6 GLY N N 15 116.990 . . . . . . . B 6 GLY N . 30258 2 43 . 2 2 7 7 LYS H H 1 8.835 . . . . . . . B 7 LYS H . 30258 2 44 . 2 2 7 7 LYS HA H 1 4.197 . . . . . . . B 7 LYS HA . 30258 2 45 . 2 2 7 7 LYS HB3 H 1 1.967 . . . . . . . B 7 LYS HB3 . 30258 2 46 . 2 2 7 7 LYS HG3 H 1 1.420 . . . . . . . B 7 LYS HG3 . 30258 2 47 . 2 2 7 7 LYS HD2 H 1 1.645 . . . . . . . B 7 LYS HD2 . 30258 2 48 . 2 2 7 7 LYS HD3 H 1 1.736 . . . . . . . B 7 LYS HD3 . 30258 2 49 . 2 2 7 7 LYS HE3 H 1 2.951 . . . . . . . B 7 LYS HE3 . 30258 2 50 . 2 2 7 7 LYS N N 15 123.743 . . . . . . . B 7 LYS N . 30258 2 51 . 2 2 8 8 ARG H H 1 7.941 . . . . . . . B 8 ARG H . 30258 2 52 . 2 2 8 8 ARG HA H 1 4.431 . . . . . . . B 8 ARG HA . 30258 2 53 . 2 2 8 8 ARG HB3 H 1 1.830 . . . . . . . B 8 ARG HB3 . 30258 2 54 . 2 2 8 8 ARG HG2 H 1 1.556 . . . . . . . B 8 ARG HG2 . 30258 2 55 . 2 2 8 8 ARG HG3 H 1 1.657 . . . . . . . B 8 ARG HG3 . 30258 2 56 . 2 2 8 8 ARG HD3 H 1 3.180 . . . . . . . B 8 ARG HD3 . 30258 2 57 . 2 2 8 8 ARG N N 15 120.122 . . . . . . . B 8 ARG N . 30258 2 58 . 2 2 9 9 ARG H H 1 8.521 . . . . . . . B 9 ARG H . 30258 2 59 . 2 2 9 9 ARG HA H 1 4.678 . . . . . . . B 9 ARG HA . 30258 2 60 . 2 2 9 9 ARG HB3 H 1 1.672 . . . . . . . B 9 ARG HB3 . 30258 2 61 . 2 2 9 9 ARG HG2 H 1 1.434 . . . . . . . B 9 ARG HG2 . 30258 2 62 . 2 2 9 9 ARG HG3 H 1 1.547 . . . . . . . B 9 ARG HG3 . 30258 2 63 . 2 2 9 9 ARG HD3 H 1 3.078 . . . . . . . B 9 ARG HD3 . 30258 2 64 . 2 2 9 9 ARG N N 15 123.632 . . . . . . . B 9 ARG N . 30258 2 65 . 2 2 10 10 ILE H H 1 8.842 . . . . . . . B 10 ILE H . 30258 2 66 . 2 2 10 10 ILE HA H 1 4.301 . . . . . . . B 10 ILE HA . 30258 2 67 . 2 2 10 10 ILE HB H 1 1.743 . . . . . . . B 10 ILE HB . 30258 2 68 . 2 2 10 10 ILE HG12 H 1 1.338 . . . . . . . B 10 ILE HG12 . 30258 2 69 . 2 2 10 10 ILE HG13 H 1 1.057 . . . . . . . B 10 ILE HG13 . 30258 2 70 . 2 2 10 10 ILE HG21 H 1 0.814 . . . . . . . B 10 ILE HG21 . 30258 2 71 . 2 2 10 10 ILE HG22 H 1 0.814 . . . . . . . B 10 ILE HG22 . 30258 2 72 . 2 2 10 10 ILE HG23 H 1 0.814 . . . . . . . B 10 ILE HG23 . 30258 2 73 . 2 2 10 10 ILE HD11 H 1 0.749 . . . . . . . B 10 ILE HD11 . 30258 2 74 . 2 2 10 10 ILE HD12 H 1 0.749 . . . . . . . B 10 ILE HD12 . 30258 2 75 . 2 2 10 10 ILE HD13 H 1 0.749 . . . . . . . B 10 ILE HD13 . 30258 2 76 . 2 2 10 10 ILE N N 15 124.586 . . . . . . . B 10 ILE N . 30258 2 77 . 2 2 11 11 ARG H H 1 8.620 . . . . . . . B 11 ARG H . 30258 2 78 . 2 2 11 11 ARG HA H 1 4.470 . . . . . . . B 11 ARG HA . 30258 2 79 . 2 2 11 11 ARG HB3 H 1 1.740 . . . . . . . B 11 ARG HB3 . 30258 2 80 . 2 2 11 11 ARG HG2 H 1 1.466 . . . . . . . B 11 ARG HG2 . 30258 2 81 . 2 2 11 11 ARG HG3 H 1 1.587 . . . . . . . B 11 ARG HG3 . 30258 2 82 . 2 2 11 11 ARG HD3 H 1 3.139 . . . . . . . B 11 ARG HD3 . 30258 2 83 . 2 2 11 11 ARG N N 15 126.902 . . . . . . . B 11 ARG N . 30258 2 84 . 2 2 12 12 ARG H H 1 8.642 . . . . . . . B 12 ARG H . 30258 2 85 . 2 2 12 12 ARG HA H 1 4.825 . . . . . . . B 12 ARG HA . 30258 2 86 . 2 2 12 12 ARG HB3 H 1 1.759 . . . . . . . B 12 ARG HB3 . 30258 2 87 . 2 2 12 12 ARG HG2 H 1 1.466 . . . . . . . B 12 ARG HG2 . 30258 2 88 . 2 2 12 12 ARG HG3 H 1 1.576 . . . . . . . B 12 ARG HG3 . 30258 2 89 . 2 2 12 12 ARG HD3 H 1 3.146 . . . . . . . B 12 ARG HD3 . 30258 2 90 . 2 2 12 12 ARG N N 15 126.407 . . . . . . . B 12 ARG N . 30258 2 91 . 2 2 14 14 PRO HA H 1 3.930 . . . . . . . B 14 PRO HA . 30258 2 92 . 2 2 14 14 PRO HB3 H 1 2.051 . . . . . . . B 14 PRO HB3 . 30258 2 93 . 2 2 14 14 PRO HG3 H 1 2.227 . . . . . . . B 14 PRO HG3 . 30258 2 94 . 2 2 14 14 PRO HD3 H 1 3.701 . . . . . . . B 14 PRO HD3 . 30258 2 95 . 2 2 14 14 PRO N N 15 120.419 . . . . . . . B 14 PRO N . 30258 2 stop_ save_