data_30723 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30723 _Entry.Title ; Cap3G-TAR-F1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-02-14 _Entry.Accession_date 2020-02-14 _Entry.Last_release_date 2020-04-07 _Entry.Original_release_date 2020-04-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 2 'SOLUTION NMR' 'SOLUTION NMR' 30723 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 M. Summers M. F. . . 30723 2 J. Brown J. D. . . 30723 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'HIV genome' . 30723 'Leader RNA' . 30723 RNA . 30723 'RNA genome' . 30723 'capped RNA' . 30723 'free cap' . 30723 genome . 30723 nucleotides . 30723 'start site exposed cap' . 30723 viral . 30723 virus . 30723 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30723 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 160 30723 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 . . 2022-07-01 2020-02-14 update BMRB 'update entry citation' 30723 1 . . 2020-04-27 2020-02-14 original author 'original release' 30723 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VU1 . 30723 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30723 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32327595 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis for transcriptional start site control of HIV-1 RNA fate ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full 'Science (New York, N.Y.)' _Citation.Journal_volume 368 _Citation.Journal_issue 6489 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1095-9203 _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 413 _Citation.Page_last 417 _Citation.Year 2020 _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 Joshua Brown J. D. . . 30723 1 2 Siarhei Kharytonchyk S. . . . 30723 1 3 Issac Chaudry I. . . . 30723 1 4 Aishwarya Iyer A. S. . . 30723 1 5 Hannah Carter H. . . . 30723 1 6 Ghazal Becker G. . . . 30723 1 7 Yash Desai Y. . . . 30723 1 8 Lindsay Glang L. . . . 30723 1 9 Seung Choi S. H. . . 30723 1 10 Karndeep Singh K. . . . 30723 1 11 Michael Lopresti M. W. . . 30723 1 12 Matthew Orellana M. . . . 30723 1 13 Tatiana Rodriguez T. . . . 30723 1 14 Ubiomo Oboh U. . . . 30723 1 15 Jana Hijji J. . . . 30723 1 16 'Frances Grace' Ghinger F. G. . . 30723 1 17 Kailan Stewart K. . . . 30723 1 18 Dillion Francis D. . . . 30723 1 19 Bryce Edwards B. . . . 30723 1 20 Patrick Chen P. . . . 30723 1 21 David Case D. A. . . 30723 1 22 Alice Telesnitsky A. . . . 30723 1 23 Michael Summers M. F. . . 30723 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30723 _Assembly.ID 1 _Assembly.Name 'RNA (34-MER)' _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 . . . . . . 30723 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30723 _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 ; XGGGUCUCUCUUGUCGAGAG GCAAGGAACCCACU ; _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 34 _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 11041.558 _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 0 8NK . 30723 1 2 1 G . 30723 1 3 2 G . 30723 1 4 3 G . 30723 1 5 4 U . 30723 1 6 5 C . 30723 1 7 6 U . 30723 1 8 7 C . 30723 1 9 8 U . 30723 1 10 9 C . 30723 1 11 10 U . 30723 1 12 11 U . 30723 1 13 12 G . 30723 1 14 13 U . 30723 1 15 14 C . 30723 1 16 15 G . 30723 1 17 16 A . 30723 1 18 17 G . 30723 1 19 18 A . 30723 1 20 19 G . 30723 1 21 47 G . 30723 1 22 48 C . 30723 1 23 49 A . 30723 1 24 50 A . 30723 1 25 51 G . 30723 1 26 52 G . 30723 1 27 53 A . 30723 1 28 54 A . 30723 1 29 55 C . 30723 1 30 56 C . 30723 1 31 57 C . 30723 1 32 58 A . 30723 1 33 59 C . 30723 1 34 60 U . 30723 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 . 8NK 1 1 30723 1 . G 2 2 30723 1 . G 3 3 30723 1 . G 4 4 30723 1 . U 5 5 30723 1 . C 6 6 30723 1 . U 7 7 30723 1 . C 8 8 30723 1 . U 9 9 30723 1 . C 10 10 30723 1 . U 11 11 30723 1 . U 12 12 30723 1 . G 13 13 30723 1 . U 14 14 30723 1 . C 15 15 30723 1 . G 16 16 30723 1 . A 17 17 30723 1 . G 18 18 30723 1 . A 19 19 30723 1 . G 20 20 30723 1 . G 21 21 30723 1 . C 22 22 30723 1 . A 23 23 30723 1 . A 24 24 30723 1 . G 25 25 30723 1 . G 26 26 30723 1 . A 27 27 30723 1 . A 28 28 30723 1 . C 29 29 30723 1 . C 30 30 30723 1 . C 31 31 30723 1 . A 32 32 30723 1 . C 33 33 30723 1 . U 34 34 30723 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 30723 _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 . 11676 organism . 'Human immunodeficiency virus 1' HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 30723 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 30723 _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' . . . . . . . . . . . . . . . . 30723 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_8NK _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_8NK _Chem_comp.Entry_ID 30723 _Chem_comp.ID 8NK _Chem_comp.Provenance PDB _Chem_comp.Name "7-methylguanosine 5'-diphosphate" _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 8NK _Chem_comp.PDB_code 8NK _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-05-20 _Chem_comp.Modified_date 2017-05-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 8NK _Chem_comp.Number_atoms_all 47 _Chem_comp.Number_atoms_nh 29 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H18 N5 O11 P2' _Chem_comp.Formula_weight 458.235 _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 5N2V _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 C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13 SMILES_CANONICAL CACTVS 3.385 30723 8NK C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13 SMILES CACTVS 3.385 30723 8NK C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 2.0.6 30723 8NK C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 30723 8NK ; InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 30723 8NK SBASPRRECYVBRF-KQYNXXCUSA-O InChIKey InChI 1.03 30723 8NK 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 ; [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 30723 8NK 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 PA PA PA P1 . P . . N 0 . . . 1 no no . . . . 17.775 . 11.796 . 2.094 . 3.846 0.247 0.582 1 . 30723 8NK O1A O1A O1A O1 . O . . N 0 . . . 1 no no . . . . 17.587 . 10.378 . 2.468 . 4.649 1.419 0.997 2 . 30723 8NK O2A O2A O2A O2 . O . . N 0 . . . 1 no no . . . . 18.805 . 12.450 . 3.006 . 3.592 -0.706 1.855 3 . 30723 8NK O3A O3A O3A O3 . O . . N 0 . . . 1 no no . . . . 16.404 . 12.588 . 2.249 . 4.641 -0.574 -0.552 4 . 30723 8NK O5' O5' O5' O4 . O . . N 0 . . . 1 no no . . . . 18.182 . 12.036 . 0.589 . 2.433 0.746 -0.006 5 . 30723 8NK PB PB PB P2 . P . . N 0 . . . 1 no no . . . . 15.419 . 12.829 . 3.477 . 6.167 -1.056 -0.722 6 . 30723 8NK O1B O1B O1B O5 . O . . N 0 . . . 1 no no . . . . 14.096 . 12.221 . 3.171 . 6.647 -1.635 0.553 7 . 30723 8NK O2B O2B O2B O6 . O . . N 0 . . . 1 no no . . . . 15.351 . 14.346 . 3.683 . 6.253 -2.168 -1.883 8 . 30723 8NK O3B O3B O3B O7 . O . . N 0 . . . 1 no no . . . . 16.091 . 12.207 . 4.701 . 7.087 0.205 -1.118 9 . 30723 8NK C5' C5' C5' C1 . C . . N 0 . . . 1 no no . . . . 17.369 . 12.521 . -0.501 . 1.541 1.590 0.724 10 . 30723 8NK C4' C4' C4' C2 . C . . R 0 . . . 1 no no . . . . 18.295 . 12.887 . -1.632 . 0.297 1.870 -0.122 11 . 30723 8NK O4' O4' O4' O8 . O . . N 0 . . . 1 no no . . . . 19.332 . 13.736 . -1.114 . -0.450 0.657 -0.310 12 . 30723 8NK C3' C3' C3' C3 . C . . S 0 . . . 1 no no . . . . 18.992 . 11.693 . -2.279 . -0.623 2.866 0.611 13 . 30723 8NK O3' O3' O3' O9 . O . . N 0 . . . 1 no no . . . . 18.354 . 11.353 . -3.505 . -0.802 4.049 -0.169 14 . 30723 8NK C2' C2' C2' C4 . C . . R 0 . . . 1 no no . . . . 20.444 . 12.159 . -2.504 . -1.962 2.104 0.762 15 . 30723 8NK O2' O2' O2' O10 . O . . N 0 . . . 1 no no . . . . 20.760 . 12.257 . -3.888 . -3.071 2.970 0.513 16 . 30723 8NK C1' C1' C1' C5 . C . . R 0 . . . 1 no no . . . . 20.526 . 13.536 . -1.833 . -1.847 1.022 -0.342 17 . 30723 8NK N9 N9 N9 N1 . N . . N 0 . . . 1 yes no . . . . 21.640 . 13.651 . -0.881 . -2.689 -0.133 -0.022 18 . 30723 8NK C8 C8 C8 C6 . C . . N 0 . . . 1 yes no . . . . 21.471 . 13.857 . 0.426 . -2.289 -1.273 0.613 19 . 30723 8NK N7 N7 N7 N2 . N . . N 1 . . . 1 yes no . . . . 22.656 . 13.924 . 1.007 . -3.296 -2.088 0.733 20 . 30723 8NK CM7 CM7 CM7 C7 . C . . N 0 . . . 1 no no . . . . 22.872 . 14.148 . 2.441 . -3.247 -3.409 1.362 21 . 30723 8NK C5 C5 C5 C8 . C . . N 0 . . . 1 yes no . . . . 23.636 . 13.752 . 0.039 . -4.399 -1.522 0.183 22 . 30723 8NK C6 C6 C6 C9 . C . . N 0 . . . 1 no no . . . . 25.055 . 13.729 . 0.092 . -5.743 -1.933 0.027 23 . 30723 8NK O6 O6 O6 O11 . O . . N 0 . . . 1 no no . . . . 25.785 . 13.866 . 1.070 . -6.116 -3.019 0.438 24 . 30723 8NK N1 N1 N1 N3 . N . . N 0 . . . 1 no no . . . . 25.584 . 13.514 . -1.169 . -6.604 -1.092 -0.587 25 . 30723 8NK C2 C2 C2 C10 . C . . N 0 . . . 1 no no . . . . 24.861 . 13.342 . -2.321 . -6.177 0.120 -1.041 26 . 30723 8NK N2 N2 N2 N4 . N . . N 0 . . . 1 no no . . . . 25.550 . 13.130 . -3.443 . -7.074 0.954 -1.661 27 . 30723 8NK N3 N3 N3 N5 . N . . N 0 . . . 1 no no . . . . 23.532 . 13.369 . -2.361 . -4.930 0.514 -0.903 28 . 30723 8NK C4 C4 C4 C11 . C . . N 0 . . . 1 yes no . . . . 22.982 . 13.577 . -1.155 . -4.023 -0.263 -0.300 29 . 30723 8NK H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 19.122 . 11.813 . 3.635 . 3.071 -1.496 1.657 30 . 30723 8NK H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 14.454 . 14.641 . 3.577 . 7.146 -2.505 -2.040 31 . 30723 8NK H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 15.532 . 11.527 . 5.058 . 6.830 0.635 -1.945 32 . 30723 8NK H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 16.801 . 13.406 . -0.180 . 1.246 1.094 1.649 33 . 30723 8NK H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 16.671 . 11.736 . -0.827 . 2.040 2.530 0.959 34 . 30723 8NK H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 17.723 . 13.422 . -2.404 . 0.591 2.278 -1.090 35 . 30723 8NK H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 18.986 . 10.842 . -1.582 . -0.212 3.114 1.590 36 . 30723 8NK H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 17.464 . 11.071 . -3.332 . -1.373 4.711 0.245 37 . 30723 8NK H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 21.129 . 11.465 . -1.994 . -2.040 1.647 1.748 38 . 30723 8NK H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 21.659 . 12.546 . -3.988 . -3.133 3.716 1.125 39 . 30723 8NK H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 20.633 . 14.301 . -2.616 . -2.113 1.436 -1.314 40 . 30723 8NK H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 20.520 . 13.953 . 0.928 . -1.287 -1.469 0.964 41 . 30723 8NK H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 21.901 . 14.246 . 2.948 . -3.469 -3.314 2.425 42 . 30723 8NK H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 23.422 . 13.296 . 2.866 . -3.983 -4.063 0.894 43 . 30723 8NK H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 23.455 . 15.070 . 2.584 . -2.251 -3.835 1.236 44 . 30723 8NK H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 26.580 . 13.481 . -1.246 . -7.531 -1.352 -0.706 45 . 30723 8NK H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 25.067 . 12.992 . -4.308 . -7.997 0.677 -1.771 46 . 30723 8NK H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 26.549 . 13.109 . -3.419 . -6.784 1.819 -1.990 47 . 30723 8NK 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 O2' C2' no N 1 . 30723 8NK 2 . SING O3' C3' no N 2 . 30723 8NK 3 . SING N2 C2 no N 3 . 30723 8NK 4 . SING C2' C3' no N 4 . 30723 8NK 5 . SING C2' C1' no N 5 . 30723 8NK 6 . DOUB N3 C2 no N 6 . 30723 8NK 7 . SING N3 C4 no N 7 . 30723 8NK 8 . SING C2 N1 no N 8 . 30723 8NK 9 . SING C3' C4' no N 9 . 30723 8NK 10 . SING C1' O4' no N 10 . 30723 8NK 11 . SING C1' N9 no N 11 . 30723 8NK 12 . SING C4' O4' no N 12 . 30723 8NK 13 . SING C4' C5' no N 13 . 30723 8NK 14 . SING N1 C6 no N 14 . 30723 8NK 15 . SING C4 N9 yes N 15 . 30723 8NK 16 . DOUB C4 C5 yes N 16 . 30723 8NK 17 . SING N9 C8 yes N 17 . 30723 8NK 18 . SING C5' O5' no N 18 . 30723 8NK 19 . SING C5 C6 no N 19 . 30723 8NK 20 . SING C5 N7 yes N 20 . 30723 8NK 21 . DOUB C6 O6 no N 21 . 30723 8NK 22 . DOUB C8 N7 yes N 22 . 30723 8NK 23 . SING O5' PA no N 23 . 30723 8NK 24 . SING N7 CM7 no N 24 . 30723 8NK 25 . SING PA O3A no N 25 . 30723 8NK 26 . DOUB PA O1A no N 26 . 30723 8NK 27 . SING PA O2A no N 27 . 30723 8NK 28 . SING O3A PB no N 28 . 30723 8NK 29 . DOUB O1B PB no N 29 . 30723 8NK 30 . SING PB O2B no N 30 . 30723 8NK 31 . SING PB O3B no N 31 . 30723 8NK 32 . SING O2A H1 no N 32 . 30723 8NK 33 . SING O2B H2 no N 33 . 30723 8NK 34 . SING O3B H3 no N 34 . 30723 8NK 35 . SING C5' H4 no N 35 . 30723 8NK 36 . SING C5' H5 no N 36 . 30723 8NK 37 . SING C4' H6 no N 37 . 30723 8NK 38 . SING C3' H7 no N 38 . 30723 8NK 39 . SING O3' H8 no N 39 . 30723 8NK 40 . SING C2' H9 no N 40 . 30723 8NK 41 . SING O2' H10 no N 41 . 30723 8NK 42 . SING C1' H11 no N 42 . 30723 8NK 43 . SING C8 H12 no N 43 . 30723 8NK 44 . SING CM7 H13 no N 44 . 30723 8NK 45 . SING CM7 H14 no N 45 . 30723 8NK 46 . SING CM7 H15 no N 46 . 30723 8NK 47 . SING N1 H16 no N 47 . 30723 8NK 48 . SING N2 H17 no N 48 . 30723 8NK 49 . SING N2 H18 no N 49 . 30723 8NK stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30723 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM Fully protonated Cap3G-TAR-F1, 10 mM Deuterated KH2PO4, 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 Cap3G-TAR-F1 'Fully protonated' . . 1 $entity_1 . . 150 . . uM . . . . 30723 1 2 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30723 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 30723 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 30723 1 pH 7.4 . pD 30723 1 pressure 1 . atm 30723 1 temperature 308 . K 30723 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 30723 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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 30723 2 pH 7.4 . pH 30723 2 pressure 1 . atm 30723 2 temperature 308 . K 30723 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30723 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . 30723 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30723 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30723 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30723 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30723 2 'structure calculation' . 30723 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30723 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30723 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30723 3 'data analysis' . 30723 3 'peak picking' . 30723 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30723 _Software.ID 4 _Software.Type . _Software.Name NMRFx _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30723 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30723 4 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 30723 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _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 30723 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 AVANCE . 600 . . . 30723 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 30723 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30723 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30723 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 30723 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 30723 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 30723 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 NOESY' . . . 30723 1 2 '2D 1H-1H NOESY' . . . 30723 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 8NK H9 H 1 4.4594 0.0080 . 1 . . . . A 0 8NK H9 . 30723 1 2 . 1 . 1 1 1 8NK H11 H 1 5.9156 0.0000 . 1 . . . . A 0 8NK H11 . 30723 1 3 . 1 . 1 1 1 8NK H12 H 1 9.0606 0.0095 . 1 . . . . A 0 8NK H12 . 30723 1 4 . 1 . 1 1 1 8NK H13 H 1 4.1155 0.0000 . 1 . . . . A 0 8NK H13 . 30723 1 5 . 1 . 1 2 2 G H1' H 1 5.5184 0.0047 . 1 . . . . A 1 G H1' . 30723 1 6 . 1 . 1 2 2 G H2' H 1 4.7222 0.0141 . 1 . . . . A 1 G H2' . 30723 1 7 . 1 . 1 2 2 G H3' H 1 4.5285 0.0141 . 1 . . . . A 1 G H3' . 30723 1 8 . 1 . 1 2 2 G H8 H 1 7.5930 0.0000 . 1 . . . . A 1 G H8 . 30723 1 9 . 1 . 1 3 3 G H1' H 1 5.7632 0.0094 . 1 . . . . A 2 G H1' . 30723 1 10 . 1 . 1 3 3 G H2' H 1 4.6547 0.0141 . 1 . . . . A 2 G H2' . 30723 1 11 . 1 . 1 3 3 G H3' H 1 4.4593 0.0141 . 1 . . . . A 2 G H3' . 30723 1 12 . 1 . 1 3 3 G H8 H 1 7.2767 0.0094 . 1 . . . . A 2 G H8 . 30723 1 13 . 1 . 1 4 4 G H1' H 1 5.7188 0.0094 . 1 . . . . A 3 G H1' . 30723 1 14 . 1 . 1 4 4 G H2' H 1 4.4634 0.0092 . 1 . . . . A 3 G H2' . 30723 1 15 . 1 . 1 4 4 G H3' H 1 4.3666 0.0141 . 1 . . . . A 3 G H3' . 30723 1 16 . 1 . 1 4 4 G H8 H 1 7.1084 0.0073 . 1 . . . . A 3 G H8 . 30723 1 17 . 1 . 1 5 5 U H1' H 1 5.8262 0.0094 . 1 . . . . A 4 U H1' . 30723 1 18 . 1 . 1 5 5 U H2' H 1 4.2836 0.0141 . 1 . . . . A 4 U H2' . 30723 1 19 . 1 . 1 5 5 U H3' H 1 4.4355 0.0141 . 1 . . . . A 4 U H3' . 30723 1 20 . 1 . 1 5 5 U H5 H 1 5.1220 0.0225 . 1 . . . . A 4 U H5 . 30723 1 21 . 1 . 1 5 5 U H6 H 1 7.5815 0.0134 . 1 . . . . A 4 U H6 . 30723 1 22 . 1 . 1 6 6 C H1' H 1 5.9506 0.0076 . 1 . . . . A 5 C H1' . 30723 1 23 . 1 . 1 6 6 C H2' H 1 4.4667 0.0141 . 1 . . . . A 5 C H2' . 30723 1 24 . 1 . 1 6 6 C H3' H 1 4.4063 0.0141 . 1 . . . . A 5 C H3' . 30723 1 25 . 1 . 1 6 6 C H5 H 1 5.9774 0.0150 . 1 . . . . A 5 C H5 . 30723 1 26 . 1 . 1 6 6 C H6 H 1 7.8944 0.0120 . 1 . . . . A 5 C H6 . 30723 1 27 . 1 . 1 7 7 U H1' H 1 5.6570 0.0094 . 1 . . . . A 6 U H1' . 30723 1 28 . 1 . 1 7 7 U H2' H 1 4.4267 0.0141 . 1 . . . . A 6 U H2' . 30723 1 29 . 1 . 1 7 7 U H3' H 1 4.4406 0.0141 . 1 . . . . A 6 U H3' . 30723 1 30 . 1 . 1 7 7 U H5 H 1 5.6800 0.0150 . 1 . . . . A 6 U H5 . 30723 1 31 . 1 . 1 7 7 U H6 H 1 7.8726 0.0225 . 1 . . . . A 6 U H6 . 30723 1 32 . 1 . 1 8 8 C H1' H 1 5.9573 0.0094 . 1 . . . . A 7 C H1' . 30723 1 33 . 1 . 1 8 8 C H2' H 1 4.2874 0.0141 . 1 . . . . A 7 C H2' . 30723 1 34 . 1 . 1 8 8 C H3' H 1 4.4554 0.0141 . 1 . . . . A 7 C H3' . 30723 1 35 . 1 . 1 8 8 C H5 H 1 5.7726 0.0131 . 1 . . . . A 7 C H5 . 30723 1 36 . 1 . 1 8 8 C H6 H 1 7.7453 0.0137 . 1 . . . . A 7 C H6 . 30723 1 37 . 1 . 1 9 9 U H1' H 1 5.5337 0.0094 . 1 . . . . A 8 U H1' . 30723 1 38 . 1 . 1 9 9 U H2' H 1 4.4955 0.0141 . 1 . . . . A 8 U H2' . 30723 1 39 . 1 . 1 9 9 U H3' H 1 4.4383 0.0141 . 1 . . . . A 8 U H3' . 30723 1 40 . 1 . 1 9 9 U H5 H 1 5.8985 0.0105 . 1 . . . . A 8 U H5 . 30723 1 41 . 1 . 1 9 9 U H6 H 1 7.8719 0.0225 . 1 . . . . A 8 U H6 . 30723 1 42 . 1 . 1 10 10 C H1' H 1 5.5347 0.0094 . 1 . . . . A 9 C H1' . 30723 1 43 . 1 . 1 10 10 C H2' H 1 4.4899 0.0141 . 1 . . . . A 9 C H2' . 30723 1 44 . 1 . 1 10 10 C H3' H 1 4.5227 0.0141 . 1 . . . . A 9 C H3' . 30723 1 45 . 1 . 1 10 10 C H5 H 1 5.6956 0.0225 . 1 . . . . A 9 C H5 . 30723 1 46 . 1 . 1 10 10 C H6 H 1 7.7397 0.0150 . 1 . . . . A 9 C H6 . 30723 1 47 . 1 . 1 11 11 U H1' H 1 5.5598 0.0094 . 1 . . . . A 10 U H1' . 30723 1 48 . 1 . 1 11 11 U H2' H 1 4.5293 0.0141 . 1 . . . . A 10 U H2' . 30723 1 49 . 1 . 1 11 11 U H3' H 1 4.5555 0.0141 . 1 . . . . A 10 U H3' . 30723 1 50 . 1 . 1 11 11 U H5 H 1 5.4182 0.0146 . 1 . . . . A 10 U H5 . 30723 1 51 . 1 . 1 11 11 U H6 H 1 7.9383 0.0132 . 1 . . . . A 10 U H6 . 30723 1 52 . 1 . 1 12 12 U H1' H 1 5.6285 0.0094 . 1 . . . . A 11 U H1' . 30723 1 53 . 1 . 1 12 12 U H2' H 1 4.6055 0.0197 . 1 . . . . A 11 U H2' . 30723 1 54 . 1 . 1 12 12 U H3' H 1 4.6086 0.0141 . 1 . . . . A 11 U H3' . 30723 1 55 . 1 . 1 12 12 U H5 H 1 5.5863 0.0225 . 1 . . . . A 11 U H5 . 30723 1 56 . 1 . 1 12 12 U H6 H 1 7.9419 0.0150 . 1 . . . . A 11 U H6 . 30723 1 57 . 1 . 1 13 13 G H1' H 1 5.7429 0.0049 . 1 . . . . A 12 G H1' . 30723 1 58 . 1 . 1 13 13 G H2' H 1 4.5449 0.0119 . 1 . . . . A 12 G H2' . 30723 1 59 . 1 . 1 13 13 G H3' H 1 4.4674 0.0141 . 1 . . . . A 12 G H3' . 30723 1 60 . 1 . 1 13 13 G H8 H 1 7.6809 0.0141 . 1 . . . . A 12 G H8 . 30723 1 61 . 1 . 1 14 14 U H1' H 1 5.4043 0.0094 . 1 . . . . A 13 U H1' . 30723 1 62 . 1 . 1 14 14 U H2' H 1 4.5201 0.0084 . 1 . . . . A 13 U H2' . 30723 1 63 . 1 . 1 14 14 U H3' H 1 4.4615 0.0141 . 1 . . . . A 13 U H3' . 30723 1 64 . 1 . 1 14 14 U H5 H 1 5.3953 0.0225 . 1 . . . . A 13 U H5 . 30723 1 65 . 1 . 1 14 14 U H6 H 1 7.7381 0.0150 . 1 . . . . A 13 U H6 . 30723 1 66 . 1 . 1 15 15 C H1' H 1 5.5321 0.0141 . 1 . . . . A 14 C H1' . 30723 1 67 . 1 . 1 15 15 C H2' H 1 4.4150 0.0141 . 1 . . . . A 14 C H2' . 30723 1 68 . 1 . 1 15 15 C H3' H 1 4.4660 0.0141 . 1 . . . . A 14 C H3' . 30723 1 69 . 1 . 1 15 15 C H5 H 1 5.5044 0.0225 . 1 . . . . A 14 C H5 . 30723 1 70 . 1 . 1 15 15 C H6 H 1 7.7462 0.0150 . 1 . . . . A 14 C H6 . 30723 1 71 . 1 . 1 16 16 G H1' H 1 5.5883 0.0094 . 1 . . . . A 15 G H1' . 30723 1 72 . 1 . 1 16 16 G H2' H 1 4.3735 0.0141 . 1 . . . . A 15 G H2' . 30723 1 73 . 1 . 1 16 16 G H3' H 1 4.5160 0.0141 . 1 . . . . A 15 G H3' . 30723 1 74 . 1 . 1 16 16 G H8 H 1 7.4664 0.0094 . 1 . . . . A 15 G H8 . 30723 1 75 . 1 . 1 17 17 A H1' H 1 5.7091 0.0094 . 1 . . . . A 16 A H1' . 30723 1 76 . 1 . 1 17 17 A H2 H 1 7.9538 0.0061 . 1 . . . . A 16 A H2 . 30723 1 77 . 1 . 1 17 17 A H2' H 1 4.5823 0.0141 . 1 . . . . A 16 A H2' . 30723 1 78 . 1 . 1 17 17 A H3' H 1 4.4167 0.0141 . 1 . . . . A 16 A H3' . 30723 1 79 . 1 . 1 17 17 A H8 H 1 8.1924 0.0063 . 1 . . . . A 16 A H8 . 30723 1 80 . 1 . 1 18 18 G H1' H 1 5.3014 0.0094 . 1 . . . . A 17 G H1' . 30723 1 81 . 1 . 1 18 18 G H2' H 1 4.3014 0.0141 . 1 . . . . A 17 G H2' . 30723 1 82 . 1 . 1 18 18 G H3' H 1 4.5439 0.0141 . 1 . . . . A 17 G H3' . 30723 1 83 . 1 . 1 18 18 G H8 H 1 7.6326 0.0065 . 1 . . . . A 17 G H8 . 30723 1 84 . 1 . 1 19 19 A H1' H 1 6.0959 0.0094 . 1 . . . . A 18 A H1' . 30723 1 85 . 1 . 1 19 19 A H2 H 1 8.1458 0.0047 . 1 . . . . A 18 A H2 . 30723 1 86 . 1 . 1 19 19 A H2' H 1 4.6486 0.0141 . 1 . . . . A 18 A H2' . 30723 1 87 . 1 . 1 19 19 A H3' H 1 5.0643 0.0141 . 1 . . . . A 18 A H3' . 30723 1 88 . 1 . 1 19 19 A H8 H 1 8.1839 0.0077 . 1 . . . . A 18 A H8 . 30723 1 89 . 1 . 1 20 20 G H1' H 1 4.5383 0.0141 . 1 . . . . A 19 G H1' . 30723 1 90 . 1 . 1 20 20 G H2' H 1 4.4188 0.0141 . 1 . . . . A 19 G H2' . 30723 1 91 . 1 . 1 20 20 G H3' H 1 4.2451 0.0141 . 1 . . . . A 19 G H3' . 30723 1 92 . 1 . 1 20 20 G H8 H 1 7.9331 0.0094 . 1 . . . . A 19 G H8 . 30723 1 93 . 1 . 1 21 21 G H1' H 1 5.7415 0.0094 . 1 . . . . A 47 G H1' . 30723 1 94 . 1 . 1 21 21 G H2' H 1 4.5983 0.0141 . 1 . . . . A 47 G H2' . 30723 1 95 . 1 . 1 21 21 G H3' H 1 4.3129 0.0141 . 1 . . . . A 47 G H3' . 30723 1 96 . 1 . 1 21 21 G H8 H 1 7.2009 0.0094 . 1 . . . . A 47 G H8 . 30723 1 97 . 1 . 1 22 22 C H1' H 1 5.4373 0.0094 . 1 . . . . A 48 C H1' . 30723 1 98 . 1 . 1 22 22 C H2' H 1 4.4114 0.0141 . 1 . . . . A 48 C H2' . 30723 1 99 . 1 . 1 22 22 C H3' H 1 4.4680 0.0141 . 1 . . . . A 48 C H3' . 30723 1 100 . 1 . 1 22 22 C H5 H 1 5.3190 0.0225 . 1 . . . . A 48 C H5 . 30723 1 101 . 1 . 1 22 22 C H6 H 1 7.5866 0.0150 . 1 . . . . A 48 C H6 . 30723 1 102 . 1 . 1 23 23 A H1' H 1 5.8498 0.0094 . 1 . . . . A 49 A H1' . 30723 1 103 . 1 . 1 23 23 A H2 H 1 6.6653 0.0047 . 1 . . . . A 49 A H2 . 30723 1 104 . 1 . 1 23 23 A H2' H 1 4.5628 0.0141 . 1 . . . . A 49 A H2' . 30723 1 105 . 1 . 1 23 23 A H3' H 1 4.6540 0.0141 . 1 . . . . A 49 A H3' . 30723 1 106 . 1 . 1 23 23 A H8 H 1 7.8496 0.0094 . 1 . . . . A 49 A H8 . 30723 1 107 . 1 . 1 24 24 A H1' H 1 5.8322 0.0094 . 1 . . . . A 50 A H1' . 30723 1 108 . 1 . 1 24 24 A H2 H 1 7.4480 0.0078 . 1 . . . . A 50 A H2 . 30723 1 109 . 1 . 1 24 24 A H2' H 1 4.5937 0.0141 . 1 . . . . A 50 A H2' . 30723 1 110 . 1 . 1 24 24 A H3' H 1 4.5204 0.0141 . 1 . . . . A 50 A H3' . 30723 1 111 . 1 . 1 24 24 A H8 H 1 7.6339 0.0141 . 1 . . . . A 50 A H8 . 30723 1 112 . 1 . 1 25 25 G H1' H 1 5.4411 0.0094 . 1 . . . . A 51 G H1' . 30723 1 113 . 1 . 1 25 25 G H2' H 1 4.5300 0.0141 . 1 . . . . A 51 G H2' . 30723 1 114 . 1 . 1 25 25 G H3' H 1 4.2821 0.0141 . 1 . . . . A 51 G H3' . 30723 1 115 . 1 . 1 25 25 G H8 H 1 6.8373 0.0094 . 1 . . . . A 51 G H8 . 30723 1 116 . 1 . 1 26 26 G H1' H 1 5.6627 0.0131 . 1 . . . . A 52 G H1' . 30723 1 117 . 1 . 1 26 26 G H2' H 1 4.5255 0.0141 . 1 . . . . A 52 G H2' . 30723 1 118 . 1 . 1 26 26 G H3' H 1 4.6475 0.0141 . 1 . . . . A 52 G H3' . 30723 1 119 . 1 . 1 26 26 G H8 H 1 7.1623 0.0094 . 1 . . . . A 52 G H8 . 30723 1 120 . 1 . 1 27 27 A H1' H 1 5.8902 0.0094 . 1 . . . . A 53 A H1' . 30723 1 121 . 1 . 1 27 27 A H2 H 1 7.5457 0.0070 . 1 . . . . A 53 A H2 . 30723 1 122 . 1 . 1 27 27 A H2' H 1 4.6660 0.0172 . 1 . . . . A 53 A H2' . 30723 1 123 . 1 . 1 27 27 A H3' H 1 4.5826 0.0141 . 1 . . . . A 53 A H3' . 30723 1 124 . 1 . 1 27 27 A H8 H 1 7.6782 0.0094 . 1 . . . . A 53 A H8 . 30723 1 125 . 1 . 1 28 28 A H1' H 1 5.6881 0.0094 . 1 . . . . A 54 A H1' . 30723 1 126 . 1 . 1 28 28 A H2 H 1 7.8056 0.0042 . 1 . . . . A 54 A H2 . 30723 1 127 . 1 . 1 28 28 A H2' H 1 4.4161 0.0141 . 1 . . . . A 54 A H2' . 30723 1 128 . 1 . 1 28 28 A H3' H 1 4.5593 0.0141 . 1 . . . . A 54 A H3' . 30723 1 129 . 1 . 1 28 28 A H8 H 1 7.6975 0.0078 . 1 . . . . A 54 A H8 . 30723 1 130 . 1 . 1 29 29 C H1' H 1 5.3805 0.0081 . 1 . . . . A 55 C H1' . 30723 1 131 . 1 . 1 29 29 C H2' H 1 4.1337 0.0138 . 1 . . . . A 55 C H2' . 30723 1 132 . 1 . 1 29 29 C H3' H 1 4.3664 0.0141 . 1 . . . . A 55 C H3' . 30723 1 133 . 1 . 1 29 29 C H5 H 1 5.2193 0.0225 . 1 . . . . A 55 C H5 . 30723 1 134 . 1 . 1 29 29 C H5'' H 1 4.1106 0.0289 . 2 . . . . A 55 C H5'' . 30723 1 135 . 1 . 1 29 29 C H6 H 1 7.5451 0.0150 . 1 . . . . A 55 C H6 . 30723 1 136 . 1 . 1 30 30 C H1' H 1 5.4572 0.0094 . 1 . . . . A 56 C H1' . 30723 1 137 . 1 . 1 30 30 C H2' H 1 4.3097 0.0141 . 1 . . . . A 56 C H2' . 30723 1 138 . 1 . 1 30 30 C H3' H 1 4.4588 0.0141 . 1 . . . . A 56 C H3' . 30723 1 139 . 1 . 1 30 30 C H5 H 1 5.3722 0.0150 . 1 . . . . A 56 C H5 . 30723 1 140 . 1 . 1 30 30 C H6 H 1 7.7326 0.0150 . 1 . . . . A 56 C H6 . 30723 1 141 . 1 . 1 31 31 C H1' H 1 5.4689 0.0094 . 1 . . . . A 57 C H1' . 30723 1 142 . 1 . 1 31 31 C H2' H 1 4.5702 0.0141 . 1 . . . . A 57 C H2' . 30723 1 143 . 1 . 1 31 31 C H3' H 1 4.4401 0.0141 . 1 . . . . A 57 C H3' . 30723 1 144 . 1 . 1 31 31 C H5 H 1 5.3785 0.0225 . 1 . . . . A 57 C H5 . 30723 1 145 . 1 . 1 31 31 C H6 H 1 7.6200 0.0150 . 1 . . . . A 57 C H6 . 30723 1 146 . 1 . 1 32 32 A H1' H 1 5.8133 0.0094 . 1 . . . . A 58 A H1' . 30723 1 147 . 1 . 1 32 32 A H2 H 1 7.4888 0.0094 . 1 . . . . A 58 A H2 . 30723 1 148 . 1 . 1 32 32 A H2' H 1 4.3800 0.0141 . 1 . . . . A 58 A H2' . 30723 1 149 . 1 . 1 32 32 A H3' H 1 4.4854 0.0141 . 1 . . . . A 58 A H3' . 30723 1 150 . 1 . 1 32 32 A H8 H 1 7.9720 0.0094 . 1 . . . . A 58 A H8 . 30723 1 151 . 1 . 1 33 33 C H1' H 1 5.3243 0.0094 . 1 . . . . A 59 C H1' . 30723 1 152 . 1 . 1 33 33 C H2' H 1 3.9965 0.0141 . 1 . . . . A 59 C H2' . 30723 1 153 . 1 . 1 33 33 C H3' H 1 4.2411 0.0141 . 1 . . . . A 59 C H3' . 30723 1 154 . 1 . 1 33 33 C H5 H 1 5.3183 0.0225 . 1 . . . . A 59 C H5 . 30723 1 155 . 1 . 1 33 33 C H6 H 1 7.3718 0.0150 . 1 . . . . A 59 C H6 . 30723 1 156 . 1 . 1 34 34 U H1' H 1 5.8160 0.0094 . 1 . . . . A 60 U H1' . 30723 1 157 . 1 . 1 34 34 U H2' H 1 4.1818 0.0141 . 1 . . . . A 60 U H2' . 30723 1 158 . 1 . 1 34 34 U H3' H 1 4.0735 0.0141 . 1 . . . . A 60 U H3' . 30723 1 159 . 1 . 1 34 34 U H5 H 1 5.6551 0.0225 . 1 . . . . A 60 U H5 . 30723 1 160 . 1 . 1 34 34 U H6 H 1 7.7182 0.0150 . 1 . . . . A 60 U H6 . 30723 1 stop_ save_