data_30512 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30512 _Entry.Title ; Solution structure of 7SK stem-loop 1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-08-31 _Entry.Accession_date 2018-08-31 _Entry.Last_release_date 2018-09-10 _Entry.Original_release_date 2018-09-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30512 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 V. Pham V. V. . . 30512 2 V. D'Souza V. M. . . 30512 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID RNA . 30512 Transcription . 30512 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30512 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 49 30512 '15N chemical shifts' 27 30512 '1H chemical shifts' 207 30512 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-10-24 . original BMRB . 30512 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6MCI . 30512 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30512 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30323330 _Citation.Full_citation . _Citation.Title ; HIV-1 Tat interactions with cellular 7SK and viral TAR RNAs identifies dual structural mimicry ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 4266 _Citation.Page_last 4266 _Citation.Year 2018 _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 V. Pham V. V. . . 30512 1 2 C. Salguero C. . . . 30512 1 3 S. Khan S. N. . . 30512 1 4 J. Meagher J. . . . 30512 1 5 W. Brown W. . . . 30512 1 6 N. Humbert N. . . . 30512 1 7 H. 'de Rocquigny' H. . . . 30512 1 8 J. Smith J. . . . 30512 1 9 V. D'Souza V. M. . . 30512 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30512 _Assembly.ID 1 _Assembly.Name '7SK RNA' _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 . . . . . . 30512 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30512 _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 ; GGGAUCUGUCACCCCAUUGA UCGCCGAGAGGCUGAUCUGG XUGGXUAGGCGGGUCCC ; _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 57 _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 18358.910 _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 24 G . 30512 1 2 25 G . 30512 1 3 26 G . 30512 1 4 27 A . 30512 1 5 28 U . 30512 1 6 29 C . 30512 1 7 30 U . 30512 1 8 31 G . 30512 1 9 32 U . 30512 1 10 33 C . 30512 1 11 34 A . 30512 1 12 35 C . 30512 1 13 36 C . 30512 1 14 37 C . 30512 1 15 38 C . 30512 1 16 39 A . 30512 1 17 40 U . 30512 1 18 41 U . 30512 1 19 42 G . 30512 1 20 43 A . 30512 1 21 44 U . 30512 1 22 45 C . 30512 1 23 46 G . 30512 1 24 47 C . 30512 1 25 48 C . 30512 1 26 49 G . 30512 1 27 50 A . 30512 1 28 51 G . 30512 1 29 52 A . 30512 1 30 60 G . 30512 1 31 61 G . 30512 1 32 62 C . 30512 1 33 63 U . 30512 1 34 64 G . 30512 1 35 65 A . 30512 1 36 66 U . 30512 1 37 67 C . 30512 1 38 68 U . 30512 1 39 69 G . 30512 1 40 70 G . 30512 1 41 71 RY . 30512 1 42 72 U . 30512 1 43 73 G . 30512 1 44 74 G . 30512 1 45 75 RY . 30512 1 46 76 U . 30512 1 47 77 A . 30512 1 48 78 G . 30512 1 49 79 G . 30512 1 50 80 C . 30512 1 51 81 G . 30512 1 52 82 G . 30512 1 53 83 G . 30512 1 54 84 U . 30512 1 55 85 C . 30512 1 56 86 C . 30512 1 57 87 C . 30512 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 30512 1 . G 2 2 30512 1 . G 3 3 30512 1 . A 4 4 30512 1 . U 5 5 30512 1 . C 6 6 30512 1 . U 7 7 30512 1 . G 8 8 30512 1 . U 9 9 30512 1 . C 10 10 30512 1 . A 11 11 30512 1 . C 12 12 30512 1 . C 13 13 30512 1 . C 14 14 30512 1 . C 15 15 30512 1 . A 16 16 30512 1 . U 17 17 30512 1 . U 18 18 30512 1 . G 19 19 30512 1 . A 20 20 30512 1 . U 21 21 30512 1 . C 22 22 30512 1 . G 23 23 30512 1 . C 24 24 30512 1 . C 25 25 30512 1 . G 26 26 30512 1 . A 27 27 30512 1 . G 28 28 30512 1 . A 29 29 30512 1 . G 30 30 30512 1 . G 31 31 30512 1 . C 32 32 30512 1 . U 33 33 30512 1 . G 34 34 30512 1 . A 35 35 30512 1 . U 36 36 30512 1 . C 37 37 30512 1 . U 38 38 30512 1 . G 39 39 30512 1 . G 40 40 30512 1 . RY 41 41 30512 1 . U 42 42 30512 1 . G 43 43 30512 1 . G 44 44 30512 1 . RY 45 45 30512 1 . U 46 46 30512 1 . A 47 47 30512 1 . G 48 48 30512 1 . G 49 49 30512 1 . C 50 50 30512 1 . G 51 51 30512 1 . G 52 52 30512 1 . G 53 53 30512 1 . U 54 54 30512 1 . C 55 55 30512 1 . C 56 56 30512 1 . C 57 57 30512 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 30512 _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 . . . . . . . . . . . . . 30512 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 30512 _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' . . . . . . . . . . . . . . . . 30512 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RY _Chem_comp.Entry_ID 30512 _Chem_comp.ID RY _Chem_comp.Provenance PDB _Chem_comp.Name "5'-3,6-dihydrocytidylic acid" _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code RY _Chem_comp.PDB_code RY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2018-09-07 _Chem_comp.Modified_date 2018-09-07 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RY _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H16N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1,4,6-8,13-14H,2-3,10H2,(H,11,15)(H2,16,17,18)/t4-,6-,7-,8-/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 'C9 H16 N3 O8 P' _Chem_comp.Formula_weight 325.212 _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 6MCF _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C=C(NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 2.0.6 30512 RY C1C=C(NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 30512 RY ; InChI=1S/C9H16N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1,4,6-8,13-14H,2-3,10H2,(H,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ; InChI InChI 1.03 30512 RY NC1=CCN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 SMILES_CANONICAL CACTVS 3.385 30512 RY NC1=CCN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N1 SMILES CACTVS 3.385 30512 RY NWPXZYGTNOANAA-XVFCMESISA-N InChIKey InChI 1.03 30512 RY P(O)(OCC1OC(C(C1O)O)N2CC=C(NC2=O)N)(O)=O SMILES ACDLabs 12.01 30512 RY 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 "5'-3,6-dihydrocytidylic acid" 'SYSTEMATIC NAME' ACDLabs 12.01 30512 RY ; [(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-1,4-dihydropyrimidin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 30512 RY 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 P P P P1 . P . . N 0 . . . 1 no no . . . . 32.896 . 6.856 . -5.847 . -4.067 -1.071 0.048 1 . 30512 RY C5' C5' C5' C1 . C . . N 0 . . . 1 no no . . . . 30.597 . 5.982 . -4.718 . -2.130 0.726 -0.352 2 . 30512 RY O5' O5' O5' O1 . O . . N 0 . . . 1 no no . . . . 32.002 . 6.244 . -4.634 . -2.798 -0.195 0.512 3 . 30512 RY C4' C4' C4' C2 . C . . R 0 . . . 1 no no . . . . 30.220 . 4.708 . -5.495 . -0.974 1.387 0.402 4 . 30512 RY O4' O4' O4' O2 . O . . N 0 . . . 1 no no . . . . 30.772 . 3.540 . -4.893 . 0.033 0.407 0.709 5 . 30512 RY C3' C3' C3' C3 . C . . S 0 . . . 1 no no . . . . 28.695 . 4.437 . -5.549 . -0.314 2.459 -0.486 6 . 30512 RY O3' O3' O3' O3 . O . . N 0 . . . 1 no no . . . . 28.104 . 4.707 . -6.821 . -0.398 3.743 0.135 7 . 30512 RY C2' C2' C2' C4 . C . . R 0 . . . 1 no no . . . . 28.598 . 2.927 . -5.226 . 1.162 2.006 -0.595 8 . 30512 RY O2' O2' O2' O4 . O . . N 0 . . . 1 no no . . . . 27.700 . 2.186 . -6.044 . 2.047 3.123 -0.502 9 . 30512 RY C1' C1' C1' C5 . C . . R 0 . . . 1 no no . . . . 30.032 . 2.466 . -5.441 . 1.309 1.078 0.638 10 . 30512 RY N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 30.349 . 1.152 . -4.818 . 2.390 0.111 0.430 11 . 30512 RY C2 C2 C2 C6 . C . . N 0 . . . 1 no no . . . . 30.522 . 0.027 . -5.633 . 2.303 -0.823 -0.538 12 . 30512 RY O2 O2 O2 O5 . O . . N 0 . . . 1 no no . . . . 30.355 . 0.028 . -6.845 . 1.311 -0.853 -1.242 13 . 30512 RY N3 N3 N3 N2 . N . . N 0 . . . 1 no no . . . . 30.838 . -1.142 . -5.077 . 3.276 -1.718 -0.748 14 . 30512 RY C4 C4 C4 C7 . C . . N 0 . . . 1 no no . . . . 30.973 . -1.285 . -3.797 . 4.443 -1.765 -0.001 15 . 30512 RY N4 N4 N4 N3 . N . . N 0 . . . 1 no no . . . . 31.297 . -2.455 . -3.318 . 5.402 -2.730 -0.289 16 . 30512 RY C5 C5 C5 C8 . C . . N 0 . . . 1 no no . . . . 30.748 . -0.198 . -2.910 . 4.661 -0.901 0.989 17 . 30512 RY C6 C6 C6 C9 . C . . N 0 . . . 1 no no . . . . 30.446 . 1.012 . -3.455 . 3.598 0.140 1.270 18 . 30512 RY OP1 OP1 OP1 O6 . O . . N 0 . . . 1 no no . . . . 32.002 . 7.206 . -6.975 . -3.717 -1.840 -1.167 19 . 30512 RY OP2 OP2 OP2 O7 . O . . N 0 . . . 1 no no . . . . 33.735 . 7.954 . -5.302 . -4.477 -2.087 1.227 20 . 30512 RY OP3 OP3 OP3 O8 . O . . N 0 . . . 1 no yes . . . . 33.875 . 5.682 . -6.362 . -5.305 -0.093 -0.273 21 . 30512 RY H5'' H5'' H5'' H1 . H . . N 0 . . . 0 no no . . . . 30.119 . 6.839 . -5.215 . -1.740 0.193 -1.220 22 . 30512 RY H5' H5' H5' H2 . H . . N 0 . . . 1 no no . . . . 30.206 . 5.886 . -3.694 . -2.833 1.491 -0.681 23 . 30512 RY H4' H4' H4' H3 . H . . N 0 . . . 1 no no . . . . 30.589 . 4.808 . -6.526 . -1.343 1.840 1.322 24 . 30512 RY H3' H3' H3' H4 . H . . N 0 . . . 1 no no . . . . 28.197 . 5.011 . -4.754 . -0.781 2.479 -1.471 25 . 30512 RY H1 H1 H1 H5 . H . . N 0 . . . 1 no no . . . . 27.173 . 4.521 . -6.784 . 0.002 4.457 -0.381 26 . 30512 RY H2' H2' H2' H6 . H . . N 0 . . . 1 no no . . . . 28.338 . 2.809 . -4.164 . 1.332 1.453 -1.520 27 . 30512 RY HO2' HO2' HO2' H7 . H . . N 0 . . . 0 no no . . . . 27.705 . 1.275 . -5.776 . 1.930 3.778 -1.204 28 . 30512 RY H1' H1' H1' H8 . H . . N 0 . . . 1 no no . . . . 30.217 . 2.399 . -6.523 . 1.485 1.664 1.540 29 . 30512 RY H3 H3 H3 H9 . H . . N 0 . . . 1 no no . . . . 30.976 . -1.936 . -5.669 . 3.159 -2.367 -1.459 30 . 30512 RY H41 H41 H41 H10 . H . . N 0 . . . 1 no no . . . . 31.362 . -2.401 . -2.322 . 5.251 -3.363 -1.009 31 . 30512 RY H42 H42 H42 H11 . H . . N 0 . . . 1 no no . . . . 30.598 . -3.124 . -3.571 . 6.221 -2.770 0.229 32 . 30512 RY H5 H5 H5 H12 . H . . N 0 . . . 1 no no . . . . 30.814 . -0.328 . -1.840 . 5.571 -0.939 1.571 33 . 30512 RY H6 H6 H6 H13 . H . . N 0 . . . 1 no no . . . . 31.224 . 1.713 . -3.120 . 4.053 1.125 1.168 34 . 30512 RY H2 H2 H2 H14 . H . . N 0 . . . 1 no no . . . . 29.475 . 1.314 . -3.036 . 3.287 0.025 2.309 35 . 30512 RY H4 H4 H4 H15 . H . . N 0 . . . 1 no no . . . . 33.562 . 8.754 . -5.784 . -5.236 -2.648 1.016 36 . 30512 RY H7 H7 H7 H16 . H . . N 0 . . . 1 no no . . . . 33.670 . 5.471 . -7.265 . -5.588 0.443 0.480 37 . 30512 RY 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 . DOUB OP1 P no N 1 . 30512 RY 2 . DOUB O2 C2 no N 2 . 30512 RY 3 . SING O3' C3' no N 3 . 30512 RY 4 . SING O2' C2' no N 4 . 30512 RY 5 . SING P OP2 no N 5 . 30512 RY 6 . SING P O5' no N 6 . 30512 RY 7 . SING C2 N3 no N 7 . 30512 RY 8 . SING C2 N1 no N 8 . 30512 RY 9 . SING C3' C4' no N 9 . 30512 RY 10 . SING C3' C2' no N 10 . 30512 RY 11 . SING C4' O4' no N 11 . 30512 RY 12 . SING C4' C5' no N 12 . 30512 RY 13 . SING C1' C2' no N 13 . 30512 RY 14 . SING C1' O4' no N 14 . 30512 RY 15 . SING C1' N1 no N 15 . 30512 RY 16 . SING N3 C4 no N 16 . 30512 RY 17 . SING N1 C6 no N 17 . 30512 RY 18 . SING C5' O5' no N 18 . 30512 RY 19 . SING C4 N4 no N 19 . 30512 RY 20 . DOUB C4 C5 no N 20 . 30512 RY 21 . SING C6 C5 no N 21 . 30512 RY 22 . SING P OP3 no N 22 . 30512 RY 23 . SING C5' H5'' no N 23 . 30512 RY 24 . SING C5' H5' no N 24 . 30512 RY 25 . SING C4' H4' no N 25 . 30512 RY 26 . SING C3' H3' no N 26 . 30512 RY 27 . SING O3' H1 no N 27 . 30512 RY 28 . SING C2' H2' no N 28 . 30512 RY 29 . SING O2' HO2' no N 29 . 30512 RY 30 . SING C1' H1' no N 30 . 30512 RY 31 . SING N3 H3 no N 31 . 30512 RY 32 . SING N4 H41 no N 32 . 30512 RY 33 . SING N4 H42 no N 33 . 30512 RY 34 . SING C5 H5 no N 34 . 30512 RY 35 . SING C6 H6 no N 35 . 30512 RY 36 . SING C6 H2 no N 36 . 30512 RY 37 . SING OP2 H4 no N 37 . 30512 RY 38 . SING OP3 H7 no N 38 . 30512 RY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30512 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM 7SK RNA, 10mM Phosphate, 70mM NaCl, 0.1mM EDTA, 90%H2O/10%D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '7SK RNA' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 30512 1 2 NaCl 'natural abundance' . . . . . . 10 . . mM . . . . 30512 1 3 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 30512 1 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30512 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30512 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] 7SK RNA, 10mM Phosphate, 70mM NaCl, 0.1mM EDTA, 90%H2O/10%D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '7SK RNA' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 30512 2 2 NaCl 'natural abundance' . . . . . . 10 . . mM . . . . 30512 2 3 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 30512 2 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30512 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30512 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] 7SK RNA, 10mM Phosphate, 70mM NaCl, 0.1mM 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 '7SK RNA' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 30512 3 2 NaCl 'natural abundance' . . . . . . 10 . . mM . . . . 30512 3 3 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 30512 3 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30512 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30512 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM 7SK RNA, 10mM Phosphate, 70mM NaCl, 0.1mM 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 '7SK RNA' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 30512 4 2 NaCl 'natural abundance' . . . . . . 10 . . mM . . . . 30512 4 3 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 30512 4 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30512 4 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 30512 _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' 80 . mM 30512 1 pH 5.4 . pH 30512 1 pressure 100000 . Pa 30512 1 temperature 283 . K 30512 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30512 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30512 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30512 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30512 _Software.ID 2 _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' . . 30512 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30512 2 'peak picking' 30512 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30512 _Software.ID 3 _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' . . 30512 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30512 3 processing 30512 3 'structure calculation' 30512 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30512 _Software.ID 4 _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' . . 30512 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30512 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 30512 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30512 _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 DMX . 700 . . . 30512 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 30512 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30512 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30512 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30512 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30512 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 30512 _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 carbons' . . . . Hz 25144953 internal indirect 0.25144953 . . . . . 30512 1 H 1 water protons . . . . ppm 4.706 na direct 1 . . . . . 30512 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . Hz 10132911.8 external indirect 0.101329118 . . . . . 30512 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 30512 _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 NOESY' . . . 30512 1 2 '2D 1H-15N HSQC' . . . 30512 1 3 '2D 1H-13C HSQC' . . . 30512 1 4 '2D 1H-1H NOESY' . . . 30512 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 30512 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 11.7423 . . 1 . . . . A 24 G H1 . 30512 1 2 . 1 1 1 1 G H1' H 1 5.5422 . . 1 . . . . A 24 G H1' . 30512 1 3 . 1 1 1 1 G H2' H 1 4.6704 . . 1 . . . . A 24 G H2' . 30512 1 4 . 1 1 1 1 G H8 H 1 7.8907 . . 1 . . . . A 24 G H8 . 30512 1 5 . 1 1 1 1 G C1' C 13 90.4248 . . 1 . . . . A 24 G C1' . 30512 1 6 . 1 1 2 2 G H1 H 1 12.4721 . . 1 . . . . A 25 G H1 . 30512 1 7 . 1 1 2 2 G H1' H 1 5.6658 . . 1 . . . . A 25 G H1' . 30512 1 8 . 1 1 2 2 G H8 H 1 7.2424 . . 1 . . . . A 25 G H8 . 30512 1 9 . 1 1 2 2 G C8 C 13 139.2752 . . 1 . . . . A 25 G C8 . 30512 1 10 . 1 1 2 2 G N1 N 15 149.6525 . . 1 . . . . A 25 G N1 . 30512 1 11 . 1 1 3 3 G H1 H 1 12.1031 . . 1 . . . . A 26 G H1 . 30512 1 12 . 1 1 3 3 G H1' H 1 5.4961 . . 1 . . . . A 26 G H1' . 30512 1 13 . 1 1 3 3 G H8 H 1 6.9488 . . 1 . . . . A 26 G H8 . 30512 1 14 . 1 1 3 3 G C8 C 13 139.3044 . . 1 . . . . A 26 G C8 . 30512 1 15 . 1 1 3 3 G N1 N 15 149.0752 . . 1 . . . . A 26 G N1 . 30512 1 16 . 1 1 4 4 A H1' H 1 5.7127 . . 1 . . . . A 27 A H1' . 30512 1 17 . 1 1 4 4 A H2 H 1 7.5747 . . 1 . . . . A 27 A H2 . 30512 1 18 . 1 1 4 4 A H8 H 1 7.3922 . . 1 . . . . A 27 A H8 . 30512 1 19 . 1 1 4 4 A C1' C 13 90.4958 . . 1 . . . . A 27 A C1' . 30512 1 20 . 1 1 4 4 A C2 C 13 154.0868 . . 1 . . . . A 27 A C2 . 30512 1 21 . 1 1 4 4 A C8 C 13 140.8452 . . 1 . . . . A 27 A C8 . 30512 1 22 . 1 1 5 5 U H1' H 1 5.0378 . . 1 . . . . A 28 U H1' . 30512 1 23 . 1 1 5 5 U H3 H 1 11.6165 . . 1 . . . . A 28 U H3 . 30512 1 24 . 1 1 5 5 U H5 H 1 5.0445 . . 1 . . . . A 28 U H5 . 30512 1 25 . 1 1 5 5 U H6 H 1 7.2769 . . 1 . . . . A 28 U H6 . 30512 1 26 . 1 1 5 5 U C6 C 13 137.9798 . . 1 . . . . A 28 U C6 . 30512 1 27 . 1 1 5 5 U N3 N 15 157.1924 . . 1 . . . . A 28 U N3 . 30512 1 28 . 1 1 6 6 C H1' H 1 5.3303 . . 1 . . . . A 29 C H1' . 30512 1 29 . 1 1 6 6 C H5 H 1 5.3354 . . 1 . . . . A 29 C H5 . 30512 1 30 . 1 1 6 6 C H6 H 1 7.4815 . . 1 . . . . A 29 C H6 . 30512 1 31 . 1 1 6 6 C H41 H 1 8.1576 . . 2 . . . . A 29 C H41 . 30512 1 32 . 1 1 6 6 C H42 H 1 6.6078 . . 2 . . . . A 29 C H42 . 30512 1 33 . 1 1 7 7 U H1' H 1 5.2462 . . 1 . . . . A 30 U H1' . 30512 1 34 . 1 1 7 7 U H3 H 1 11.4164 . . 1 . . . . A 30 U H3 . 30512 1 35 . 1 1 7 7 U H5 H 1 5.1657 . . 1 . . . . A 30 U H5 . 30512 1 36 . 1 1 7 7 U H6 H 1 7.4095 . . 1 . . . . A 30 U H6 . 30512 1 37 . 1 1 7 7 U C6 C 13 139.1252 . . 1 . . . . A 30 U C6 . 30512 1 38 . 1 1 7 7 U N3 N 15 156.0179 . . 1 . . . . A 30 U N3 . 30512 1 39 . 1 1 8 8 G H1 H 1 12.2934 . . 1 . . . . A 31 G H1 . 30512 1 40 . 1 1 8 8 G H1' H 1 5.4659 . . 1 . . . . A 31 G H1' . 30512 1 41 . 1 1 8 8 G H8 H 1 7.5369 . . 1 . . . . A 31 G H8 . 30512 1 42 . 1 1 8 8 G C8 C 13 142.8938 . . 1 . . . . A 31 G C8 . 30512 1 43 . 1 1 8 8 G N1 N 15 150.9694 . . 1 . . . . A 31 G N1 . 30512 1 44 . 1 1 9 9 U H1' H 1 5.252 . . 1 . . . . A 32 U H1' . 30512 1 45 . 1 1 9 9 U H3 H 1 11.8566 . . 1 . . . . A 32 U H3 . 30512 1 46 . 1 1 9 9 U H5 H 1 5.1116 . . 1 . . . . A 32 U H5 . 30512 1 47 . 1 1 9 9 U H6 H 1 7.3914 . . 1 . . . . A 32 U H6 . 30512 1 48 . 1 1 9 9 U C6 C 13 143.8929 . . 1 . . . . A 32 U C6 . 30512 1 49 . 1 1 9 9 U N3 N 15 157.0322 . . 1 . . . . A 32 U N3 . 30512 1 50 . 1 1 10 10 C H1' H 1 5.3966 . . 1 . . . . A 33 C H1' . 30512 1 51 . 1 1 10 10 C H5 H 1 5.2755 . . 1 . . . . A 33 C H5 . 30512 1 52 . 1 1 10 10 C H6 H 1 7.534 . . 1 . . . . A 33 C H6 . 30512 1 53 . 1 1 10 10 C H41 H 1 8.0706 . . 2 . . . . A 33 C H41 . 30512 1 54 . 1 1 10 10 C H42 H 1 6.1764 . . 2 . . . . A 33 C H42 . 30512 1 55 . 1 1 11 11 A H1' H 1 5.5104 . . 1 . . . . A 34 A H1' . 30512 1 56 . 1 1 11 11 A H2 H 1 7.8334 . . 1 . . . . A 34 A H2 . 30512 1 57 . 1 1 11 11 A H8 H 1 7.8449 . . 1 . . . . A 34 A H8 . 30512 1 58 . 1 1 11 11 A C1' C 13 92.3246 . . 1 . . . . A 34 A C1' . 30512 1 59 . 1 1 11 11 A C2 C 13 153.9452 . . 1 . . . . A 34 A C2 . 30512 1 60 . 1 1 12 12 C H1' H 1 4.9316 . . 1 . . . . A 35 C H1' . 30512 1 61 . 1 1 12 12 C H5 H 1 4.9615 . . 1 . . . . A 35 C H5 . 30512 1 62 . 1 1 12 12 C H6 H 1 7.0538 . . 1 . . . . A 35 C H6 . 30512 1 63 . 1 1 12 12 C H41 H 1 8.2575 . . 2 . . . . A 35 C H41 . 30512 1 64 . 1 1 13 13 C H1' H 1 5.1622 . . 1 . . . . A 36 C H1' . 30512 1 65 . 1 1 13 13 C H5 H 1 5.2143 . . 1 . . . . A 36 C H5 . 30512 1 66 . 1 1 13 13 C H6 H 1 7.0722 . . 1 . . . . A 36 C H6 . 30512 1 67 . 1 1 13 13 C H41 H 1 7.961 . . 2 . . . . A 36 C H41 . 30512 1 68 . 1 1 13 13 C H42 H 1 6.8148 . . 2 . . . . A 36 C H42 . 30512 1 69 . 1 1 14 14 C H1' H 1 5.1305 . . 1 . . . . A 37 C H1' . 30512 1 70 . 1 1 14 14 C H5 H 1 5.19 . . 1 . . . . A 37 C H5 . 30512 1 71 . 1 1 14 14 C H6 H 1 7.5362 . . 1 . . . . A 37 C H6 . 30512 1 72 . 1 1 14 14 C H41 H 1 8.1844 . . 2 . . . . A 37 C H41 . 30512 1 73 . 1 1 14 14 C H42 H 1 6.8125 . . 2 . . . . A 37 C H42 . 30512 1 74 . 1 1 15 15 C H1' H 1 5.167 . . 1 . . . . A 38 C H1' . 30512 1 75 . 1 1 15 15 C H5 H 1 5.2135 . . 1 . . . . A 38 C H5 . 30512 1 76 . 1 1 15 15 C H6 H 1 7.3899 . . 1 . . . . A 38 C H6 . 30512 1 77 . 1 1 15 15 C H41 H 1 7.8601 . . 2 . . . . A 38 C H41 . 30512 1 78 . 1 1 15 15 C H42 H 1 6.5374 . . 2 . . . . A 38 C H42 . 30512 1 79 . 1 1 16 16 A H1' H 1 5.5294 . . 1 . . . . A 39 A H1' . 30512 1 80 . 1 1 16 16 A H8 H 1 7.6113 . . 1 . . . . A 39 A H8 . 30512 1 81 . 1 1 16 16 A C1' C 13 91.35 . . 1 . . . . A 39 A C1' . 30512 1 82 . 1 1 17 17 U H1' H 1 5.2515 . . 1 . . . . A 40 U H1' . 30512 1 83 . 1 1 17 17 U H3 H 1 11.4535 . . 1 . . . . A 40 U H3 . 30512 1 84 . 1 1 17 17 U H5 H 1 4.9687 . . 1 . . . . A 40 U H5 . 30512 1 85 . 1 1 17 17 U H6 H 1 7.082 . . 1 . . . . A 40 U H6 . 30512 1 86 . 1 1 17 17 U C5 C 13 110.2669 . . 1 . . . . A 40 U C5 . 30512 1 87 . 1 1 17 17 U N3 N 15 155.2704 . . 1 . . . . A 40 U N3 . 30512 1 88 . 1 1 18 18 U H1' H 1 5.3448 . . 1 . . . . A 41 U H1' . 30512 1 89 . 1 1 18 18 U H5 H 1 5.5019 . . 1 . . . . A 41 U H5 . 30512 1 90 . 1 1 18 18 U H6 H 1 7.5705 . . 1 . . . . A 41 U H6 . 30512 1 91 . 1 1 18 18 U C6 C 13 144.7306 . . 1 . . . . A 41 U C6 . 30512 1 92 . 1 1 19 19 G H1 H 1 12.2497 . . 1 . . . . A 42 G H1 . 30512 1 93 . 1 1 19 19 G H1' H 1 5.6301 . . 1 . . . . A 42 G H1' . 30512 1 94 . 1 1 19 19 G H8 H 1 7.5298 . . 1 . . . . A 42 G H8 . 30512 1 95 . 1 1 19 19 G C8 C 13 142.8186 . . 1 . . . . A 42 G C8 . 30512 1 96 . 1 1 19 19 G N1 N 15 149.3956 . . 1 . . . . A 42 G N1 . 30512 1 97 . 1 1 20 20 A H1' H 1 5.7559 . . 1 . . . . A 43 A H1' . 30512 1 98 . 1 1 20 20 A H2 H 1 7.5106 . . 1 . . . . A 43 A H2 . 30512 1 99 . 1 1 20 20 A H8 H 1 7.6011 . . 1 . . . . A 43 A H8 . 30512 1 100 . 1 1 20 20 A C1' C 13 92.0074 . . 1 . . . . A 43 A C1' . 30512 1 101 . 1 1 20 20 A C2 C 13 153.6798 . . 1 . . . . A 43 A C2 . 30512 1 102 . 1 1 21 21 U H1' H 1 5.2843 . . 1 . . . . A 44 U H1' . 30512 1 103 . 1 1 21 21 U H3 H 1 13.7981 . . 1 . . . . A 44 U H3 . 30512 1 104 . 1 1 21 21 U H5 H 1 4.7094 . . 1 . . . . A 44 U H5 . 30512 1 105 . 1 1 21 21 U H6 H 1 7.3566 . . 1 . . . . A 44 U H6 . 30512 1 106 . 1 1 21 21 U C6 C 13 142.1932 . . 1 . . . . A 44 U C6 . 30512 1 107 . 1 1 21 21 U N3 N 15 164.56 . . 1 . . . . A 44 U N3 . 30512 1 108 . 1 1 22 22 C H1' H 1 5.2957 . . 1 . . . . A 45 C H1' . 30512 1 109 . 1 1 22 22 C H5 H 1 5.3369 . . 1 . . . . A 45 C H5 . 30512 1 110 . 1 1 22 22 C H6 H 1 7.4444 . . 1 . . . . A 45 C H6 . 30512 1 111 . 1 1 22 22 C H41 H 1 8.0121 . . 2 . . . . A 45 C H41 . 30512 1 112 . 1 1 22 22 C H42 H 1 6.5254 . . 2 . . . . A 45 C H42 . 30512 1 113 . 1 1 23 23 G H1 H 1 12.3364 . . 1 . . . . A 46 G H1 . 30512 1 114 . 1 1 23 23 G H1' H 1 5.3269 . . 1 . . . . A 46 G H1' . 30512 1 115 . 1 1 23 23 G H8 H 1 7.2792 . . 1 . . . . A 46 G H8 . 30512 1 116 . 1 1 23 23 G C8 C 13 141.8718 . . 1 . . . . A 46 G C8 . 30512 1 117 . 1 1 23 23 G N1 N 15 149.9308 . . 1 . . . . A 46 G N1 . 30512 1 118 . 1 1 24 24 C H1' H 1 5.1673 . . 1 . . . . A 47 C H1' . 30512 1 119 . 1 1 24 24 C H5 H 1 4.9972 . . 1 . . . . A 47 C H5 . 30512 1 120 . 1 1 24 24 C H6 H 1 7.4423 . . 1 . . . . A 47 C H6 . 30512 1 121 . 1 1 24 24 C H41 H 1 8.2412 . . 2 . . . . A 47 C H41 . 30512 1 122 . 1 1 24 24 C H42 H 1 6.7269 . . 2 . . . . A 47 C H42 . 30512 1 123 . 1 1 25 25 C H1' H 1 5.4 . . 1 . . . . A 48 C H1' . 30512 1 124 . 1 1 25 25 C H5 H 1 5.1676 . . 1 . . . . A 48 C H5 . 30512 1 125 . 1 1 25 25 C H6 H 1 7.4573 . . 1 . . . . A 48 C H6 . 30512 1 126 . 1 1 25 25 C H41 H 1 8.0747 . . 2 . . . . A 48 C H41 . 30512 1 127 . 1 1 25 25 C H42 H 1 6.7245 . . 2 . . . . A 48 C H42 . 30512 1 128 . 1 1 26 26 G H1 H 1 10.1812 . . 1 . . . . A 49 G H1 . 30512 1 129 . 1 1 26 26 G H1' H 1 5.3775 . . 1 . . . . A 49 G H1' . 30512 1 130 . 1 1 26 26 G H8 H 1 7.2169 . . 1 . . . . A 49 G H8 . 30512 1 131 . 1 1 26 26 G C8 C 13 144.1548 . . 1 . . . . A 49 G C8 . 30512 1 132 . 1 1 26 26 G N1 N 15 145.845 . . 1 . . . . A 49 G N1 . 30512 1 133 . 1 1 27 27 A H1' H 1 5.4097 . . 1 . . . . A 50 A H1' . 30512 1 134 . 1 1 27 27 A H2 H 1 7.7841 . . 1 . . . . A 50 A H2 . 30512 1 135 . 1 1 27 27 A H8 H 1 7.9729 . . 1 . . . . A 50 A H8 . 30512 1 136 . 1 1 27 27 A C1' C 13 90.8949 . . 1 . . . . A 50 A C1' . 30512 1 137 . 1 1 27 27 A C2 C 13 154.0856 . . 1 . . . . A 50 A C2 . 30512 1 138 . 1 1 27 27 A C8 C 13 139.9638 . . 1 . . . . A 50 A C8 . 30512 1 139 . 1 1 28 28 G H1 H 1 10.2883 . . 1 . . . . A 51 G H1 . 30512 1 140 . 1 1 28 28 G H1' H 1 4.6683 . . 1 . . . . A 51 G H1' . 30512 1 141 . 1 1 28 28 G H8 H 1 7.371 . . 1 . . . . A 51 G H8 . 30512 1 142 . 1 1 28 28 G N1 N 15 148.5802 . . 1 . . . . A 51 G N1 . 30512 1 143 . 1 1 29 29 A H1' H 1 5.7998 . . 1 . . . . A 52 A H1' . 30512 1 144 . 1 1 29 29 A H2 H 1 7.9489 . . 1 . . . . A 52 A H2 . 30512 1 145 . 1 1 29 29 A H8 H 1 7.7433 . . 1 . . . . A 52 A H8 . 30512 1 146 . 1 1 29 29 A C1' C 13 90.2264 . . 1 . . . . A 52 A C1' . 30512 1 147 . 1 1 29 29 A C2 C 13 155.6568 . . 1 . . . . A 52 A C2 . 30512 1 148 . 1 1 29 29 A C8 C 13 138.3734 . . 1 . . . . A 52 A C8 . 30512 1 149 . 1 1 30 30 G H1 H 1 12.2206 . . 1 . . . . A 60 G H1 . 30512 1 150 . 1 1 30 30 G H1' H 1 4.9086 . . 1 . . . . A 60 G H1' . 30512 1 151 . 1 1 30 30 G H8 H 1 7.575 . . 1 . . . . A 60 G H8 . 30512 1 152 . 1 1 30 30 G C8 C 13 136.9167 . . 1 . . . . A 60 G C8 . 30512 1 153 . 1 1 30 30 G N1 N 15 148.3234 . . 1 . . . . A 60 G N1 . 30512 1 154 . 1 1 31 31 G H1 H 1 13.0162 . . 1 . . . . A 61 G H1 . 30512 1 155 . 1 1 31 31 G H1' H 1 5.5055 . . 1 . . . . A 61 G H1' . 30512 1 156 . 1 1 31 31 G H8 H 1 6.8827 . . 1 . . . . A 61 G H8 . 30512 1 157 . 1 1 31 31 G C8 C 13 139.1652 . . 1 . . . . A 61 G C8 . 30512 1 158 . 1 1 31 31 G N1 N 15 151.4777 . . 1 . . . . A 61 G N1 . 30512 1 159 . 1 1 32 32 C H1' H 1 5.4442 . . 1 . . . . A 62 C H1' . 30512 1 160 . 1 1 32 32 C H5 H 1 4.922 . . 1 . . . . A 62 C H5 . 30512 1 161 . 1 1 32 32 C H6 H 1 7.1558 . . 1 . . . . A 62 C H6 . 30512 1 162 . 1 1 32 32 C H41 H 1 8.3206 . . 2 . . . . A 62 C H41 . 30512 1 163 . 1 1 33 33 U H1' H 1 5.1672 . . 1 . . . . A 63 U H1' . 30512 1 164 . 1 1 33 33 U H3 H 1 10.3869 . . 1 . . . . A 63 U H3 . 30512 1 165 . 1 1 33 33 U H5 H 1 5.5031 . . 1 . . . . A 63 U H5 . 30512 1 166 . 1 1 33 33 U H6 H 1 7.5744 . . 1 . . . . A 63 U H6 . 30512 1 167 . 1 1 33 33 U C6 C 13 144.8848 . . 1 . . . . A 63 U C6 . 30512 1 168 . 1 1 33 33 U N3 N 15 151.4264 . . 1 . . . . A 63 U N3 . 30512 1 169 . 1 1 34 34 G H1 H 1 12.088 . . 1 . . . . A 64 G H1 . 30512 1 170 . 1 1 34 34 G H1' H 1 5.5018 . . 1 . . . . A 64 G H1' . 30512 1 171 . 1 1 34 34 G H8 H 1 7.4728 . . 1 . . . . A 64 G H8 . 30512 1 172 . 1 1 34 34 G C8 C 13 142.8691 . . 1 . . . . A 64 G C8 . 30512 1 173 . 1 1 34 34 G N1 N 15 149.0752 . . 1 . . . . A 64 G N1 . 30512 1 174 . 1 1 35 35 A H1' H 1 5.7491 . . 1 . . . . A 65 A H1' . 30512 1 175 . 1 1 35 35 A H2 H 1 7.4964 . . 1 . . . . A 65 A H2 . 30512 1 176 . 1 1 35 35 A H8 H 1 7.7171 . . 1 . . . . A 65 A H8 . 30512 1 177 . 1 1 35 35 A C1' C 13 92.0145 . . 1 . . . . A 65 A C1' . 30512 1 178 . 1 1 35 35 A C2 C 13 153.6798 . . 1 . . . . A 65 A C2 . 30512 1 179 . 1 1 36 36 U H1' H 1 5.2588 . . 1 . . . . A 66 U H1' . 30512 1 180 . 1 1 36 36 U H3 H 1 13.7957 . . 1 . . . . A 66 U H3 . 30512 1 181 . 1 1 36 36 U H5 H 1 4.6728 . . 1 . . . . A 66 U H5 . 30512 1 182 . 1 1 36 36 U H6 H 1 7.3466 . . 1 . . . . A 66 U H6 . 30512 1 183 . 1 1 36 36 U C6 C 13 140.2092 . . 1 . . . . A 66 U C6 . 30512 1 184 . 1 1 36 36 U N3 N 15 164.56 . . 1 . . . . A 66 U N3 . 30512 1 185 . 1 1 37 37 C H1' H 1 5.3071 . . 1 . . . . A 67 C H1' . 30512 1 186 . 1 1 37 37 C H5 H 1 5.1928 . . 1 . . . . A 67 C H5 . 30512 1 187 . 1 1 37 37 C H6 H 1 7.3672 . . 1 . . . . A 67 C H6 . 30512 1 188 . 1 1 37 37 C H41 H 1 8.0239 . . 2 . . . . A 67 C H41 . 30512 1 189 . 1 1 37 37 C H42 H 1 6.6134 . . 2 . . . . A 67 C H42 . 30512 1 190 . 1 1 38 38 U H1' H 1 5.2959 . . 1 . . . . A 68 U H1' . 30512 1 191 . 1 1 38 38 U H3 H 1 11.6766 . . 1 . . . . A 68 U H3 . 30512 1 192 . 1 1 38 38 U H5 H 1 5.2581 . . 1 . . . . A 68 U H5 . 30512 1 193 . 1 1 38 38 U H6 H 1 7.5055 . . 1 . . . . A 68 U H6 . 30512 1 194 . 1 1 38 38 U C6 C 13 139.9433 . . 1 . . . . A 68 U C6 . 30512 1 195 . 1 1 39 39 G H1 H 1 11.8504 . . 1 . . . . A 69 G H1 . 30512 1 196 . 1 1 39 39 G H1' H 1 5.4659 . . 1 . . . . A 69 G H1' . 30512 1 197 . 1 1 39 39 G H8 H 1 7.1024 . . 1 . . . . A 69 G H8 . 30512 1 198 . 1 1 39 39 G C8 C 13 139.1588 . . 1 . . . . A 69 G C8 . 30512 1 199 . 1 1 39 39 G N1 N 15 147.9787 . . 1 . . . . A 69 G N1 . 30512 1 200 . 1 1 40 40 G H1 H 1 12.578 . . 1 . . . . A 70 G H1 . 30512 1 201 . 1 1 40 40 G H1' H 1 5.5074 . . 1 . . . . A 70 G H1' . 30512 1 202 . 1 1 40 40 G H8 H 1 6.9525 . . 1 . . . . A 70 G H8 . 30512 1 203 . 1 1 40 40 G C8 C 13 139.3829 . . 1 . . . . A 70 G C8 . 30512 1 204 . 1 1 40 40 G N1 N 15 151.4162 . . 1 . . . . A 70 G N1 . 30512 1 205 . 1 1 41 41 RY H1' H 1 5.5886 . . 1 . . . . A 71 RY H1' . 30512 1 206 . 1 1 41 41 RY H5 H 1 5.7422 . . 1 . . . . A 71 RY H5 . 30512 1 207 . 1 1 41 41 RY H6 H 1 7.4264 . . 1 . . . . A 71 RY H6 . 30512 1 208 . 1 1 41 41 RY H41 H 1 10.0661 . . 2 . . . . A 71 RY H41 . 30512 1 209 . 1 1 41 41 RY H42 H 1 8.7392 . . 2 . . . . A 71 RY H42 . 30512 1 210 . 1 1 42 42 U H1' H 1 5.7228 . . 1 . . . . A 72 U H1' . 30512 1 211 . 1 1 42 42 U H5 H 1 5.656 . . 1 . . . . A 72 U H5 . 30512 1 212 . 1 1 42 42 U H6 H 1 7.5503 . . 1 . . . . A 72 U H6 . 30512 1 213 . 1 1 42 42 U C6 C 13 144.8881 . . 1 . . . . A 72 U C6 . 30512 1 214 . 1 1 43 43 G H1 H 1 12.2701 . . 1 . . . . A 73 G H1 . 30512 1 215 . 1 1 43 43 G H1' H 1 5.5479 . . 1 . . . . A 73 G H1' . 30512 1 216 . 1 1 43 43 G H8 H 1 7.0674 . . 1 . . . . A 73 G H8 . 30512 1 217 . 1 1 43 43 G C8 C 13 141.2248 . . 1 . . . . A 73 G C8 . 30512 1 218 . 1 1 43 43 G N1 N 15 150.6154 . . 1 . . . . A 73 G N1 . 30512 1 219 . 1 1 44 44 G H1 H 1 12.9239 . . 1 . . . . A 74 G H1 . 30512 1 220 . 1 1 44 44 G H1' H 1 5.7133 . . 1 . . . . A 74 G H1' . 30512 1 221 . 1 1 44 44 G H8 H 1 7.2958 . . 1 . . . . A 74 G H8 . 30512 1 222 . 1 1 44 44 G C8 C 13 141.7694 . . 1 . . . . A 74 G C8 . 30512 1 223 . 1 1 44 44 G N1 N 15 150.9374 . . 1 . . . . A 74 G N1 . 30512 1 224 . 1 1 45 45 RY H1' H 1 5.6377 . . 1 . . . . A 75 RY H1' . 30512 1 225 . 1 1 45 45 RY H5 H 1 5.3156 . . 1 . . . . A 75 RY H5 . 30512 1 226 . 1 1 45 45 RY H6 H 1 7.3679 . . 1 . . . . A 75 RY H6 . 30512 1 227 . 1 1 46 46 U H1' H 1 5.5579 . . 1 . . . . A 76 U H1' . 30512 1 228 . 1 1 46 46 U H5 H 1 5.4996 . . 1 . . . . A 76 U H5 . 30512 1 229 . 1 1 46 46 U H6 H 1 7.5008 . . 1 . . . . A 76 U H6 . 30512 1 230 . 1 1 46 46 U C6 C 13 143.8929 . . 1 . . . . A 76 U C6 . 30512 1 231 . 1 1 47 47 A H1' H 1 5.8363 . . 1 . . . . A 77 A H1' . 30512 1 232 . 1 1 47 47 A H8 H 1 8.0461 . . 1 . . . . A 77 A H8 . 30512 1 233 . 1 1 47 47 A C1' C 13 90.1865 . . 1 . . . . A 77 A C1' . 30512 1 234 . 1 1 47 47 A C8 C 13 140.0195 . . 1 . . . . A 77 A C8 . 30512 1 235 . 1 1 48 48 G H1 H 1 11.784 . . 1 . . . . A 78 G H1 . 30512 1 236 . 1 1 48 48 G H1' H 1 5.2757 . . 1 . . . . A 78 G H1' . 30512 1 237 . 1 1 48 48 G H8 H 1 7.5301 . . 1 . . . . A 78 G H8 . 30512 1 238 . 1 1 48 48 G C8 C 13 142.7426 . . 1 . . . . A 78 G C8 . 30512 1 239 . 1 1 48 48 G N1 N 15 148.132 . . 1 . . . . A 78 G N1 . 30512 1 240 . 1 1 49 49 G H1 H 1 11.1202 . . 1 . . . . A 79 G H1 . 30512 1 241 . 1 1 49 49 G H1' H 1 5.5027 . . 1 . . . . A 79 G H1' . 30512 1 242 . 1 1 49 49 G H8 H 1 7.1789 . . 1 . . . . A 79 G H8 . 30512 1 243 . 1 1 49 49 G C8 C 13 141.6886 . . 1 . . . . A 79 G C8 . 30512 1 244 . 1 1 49 49 G N1 N 15 144.4304 . . 1 . . . . A 79 G N1 . 30512 1 245 . 1 1 50 50 C H1' H 1 5.3278 . . 1 . . . . A 80 C H1' . 30512 1 246 . 1 1 50 50 C H5 H 1 5.0703 . . 1 . . . . A 80 C H5 . 30512 1 247 . 1 1 50 50 C H6 H 1 7.2925 . . 1 . . . . A 80 C H6 . 30512 1 248 . 1 1 50 50 C H41 H 1 8.0336 . . 2 . . . . A 80 C H41 . 30512 1 249 . 1 1 50 50 C H42 H 1 6.6768 . . 2 . . . . A 80 C H42 . 30512 1 250 . 1 1 51 51 G H1 H 1 10.3674 . . 1 . . . . A 81 G H1 . 30512 1 251 . 1 1 51 51 G H1' H 1 5.4721 . . 1 . . . . A 81 G H1' . 30512 1 252 . 1 1 51 51 G H8 H 1 7.1826 . . 1 . . . . A 81 G H8 . 30512 1 253 . 1 1 51 51 G C8 C 13 139.0745 . . 1 . . . . A 81 G C8 . 30512 1 254 . 1 1 51 51 G N1 N 15 139.8924 . . 1 . . . . A 81 G N1 . 30512 1 255 . 1 1 52 52 G H1 H 1 12.4808 . . 1 . . . . A 82 G H1 . 30512 1 256 . 1 1 52 52 G H1' H 1 5.4948 . . 1 . . . . A 82 G H1' . 30512 1 257 . 1 1 52 52 G H8 H 1 6.9746 . . 1 . . . . A 82 G H8 . 30512 1 258 . 1 1 52 52 G C8 C 13 139.6942 . . 1 . . . . A 82 G C8 . 30512 1 259 . 1 1 52 52 G N1 N 15 150.3218 . . 1 . . . . A 82 G N1 . 30512 1 260 . 1 1 53 53 G H1 H 1 11.2537 . . 1 . . . . A 83 G H1 . 30512 1 261 . 1 1 53 53 G H1' H 1 5.5106 . . 1 . . . . A 83 G H1' . 30512 1 262 . 1 1 53 53 G H8 H 1 6.8727 . . 1 . . . . A 83 G H8 . 30512 1 263 . 1 1 53 53 G C8 C 13 141.05 . . 1 . . . . A 83 G C8 . 30512 1 264 . 1 1 53 53 G N1 N 15 144.0567 . . 1 . . . . A 83 G N1 . 30512 1 265 . 1 1 54 54 U H1' H 1 5.2191 . . 1 . . . . A 84 U H1' . 30512 1 266 . 1 1 54 54 U H3 H 1 14.171 . . 1 . . . . A 84 U H3 . 30512 1 267 . 1 1 54 54 U H5 H 1 4.906 . . 1 . . . . A 84 U H5 . 30512 1 268 . 1 1 54 54 U H6 H 1 7.4986 . . 1 . . . . A 84 U H6 . 30512 1 269 . 1 1 54 54 U C6 C 13 139.8799 . . 1 . . . . A 84 U C6 . 30512 1 270 . 1 1 54 54 U N3 N 15 166.1083 . . 1 . . . . A 84 U N3 . 30512 1 271 . 1 1 55 55 C H1' H 1 5.2966 . . 1 . . . . A 85 C H1' . 30512 1 272 . 1 1 55 55 C H5 H 1 5.3329 . . 1 . . . . A 85 C H5 . 30512 1 273 . 1 1 55 55 C H6 H 1 7.6609 . . 1 . . . . A 85 C H6 . 30512 1 274 . 1 1 55 55 C H41 H 1 8.1661 . . 2 . . . . A 85 C H41 . 30512 1 275 . 1 1 55 55 C H42 H 1 6.7908 . . 2 . . . . A 85 C H42 . 30512 1 276 . 1 1 56 56 C H1' H 1 5.1979 . . 1 . . . . A 86 C H1' . 30512 1 277 . 1 1 56 56 C H5 H 1 5.2216 . . 1 . . . . A 86 C H5 . 30512 1 278 . 1 1 56 56 C H6 H 1 7.4752 . . 1 . . . . A 86 C H6 . 30512 1 279 . 1 1 56 56 C H41 H 1 7.9909 . . 2 . . . . A 86 C H41 . 30512 1 280 . 1 1 56 56 C H42 H 1 6.6426 . . 2 . . . . A 86 C H42 . 30512 1 281 . 1 1 57 57 C H1' H 1 5.4698 . . 1 . . . . A 87 C H1' . 30512 1 282 . 1 1 57 57 C H5 H 1 5.1692 . . 1 . . . . A 87 C H5 . 30512 1 283 . 1 1 57 57 C H6 H 1 7.3701 . . 1 . . . . A 87 C H6 . 30512 1 stop_ save_