data_31259 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31259 _Entry.Title ; Three-dimensional structure of kinase inhibitor Palbociclib-HIV TAR complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-06-30 _Entry.Accession_date 2025-06-30 _Entry.Last_release_date 2025-08-01 _Entry.Original_release_date 2025-08-01 _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 NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 R. Ramireddy R. R. . . 31259 2 V. Vidadala V. N. . . 31259 3 B. Chaubey B. . . . 31259 4 G. Olsen G. L. . . 31259 5 G. Varani G. . . . 31259 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'HIV-1 TAR' . 31259 Palbociclib . 31259 RNA . 31259 complex . 31259 'small molecule-RNA complex' . 31259 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31259 spectral_peak_list 1 31259 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 146 31259 '15N chemical shifts' 26 31259 '1H chemical shifts' 287 31259 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 . . 2026-01-29 . original BMRB . 31259 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9PDG 'BMRB Entry Tracking System' 31259 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31259 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Three-dimensional structure of kinase inhibitor Palbociclib-HIV TAR complex ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 R. Ramireddy R. R. . . 31259 1 2 V. Vidadala V. N. . . 31259 1 3 B. Chaubey B. . . . 31259 1 4 G. Olsen G. L. . . 31259 1 5 G. Varani G. . . . 31259 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31259 _Assembly.ID 1 _Assembly.Name 'RNA (29-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 unit_1 1 $entity_1 A A yes . . . . . . 31259 1 2 unit_2 2 $entity_LQQ B A no . . . . . . 31259 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31259 _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 ; GGCAGXUXUGAGCCUGGGAG CUCUCUGCC ; _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 29 _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 9309.569 _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 17 G . 31259 1 2 18 G . 31259 1 3 19 C . 31259 1 4 20 A . 31259 1 5 21 G . 31259 1 6 22 AP7 . 31259 1 7 23 U . 31259 1 8 24 CH . 31259 1 9 25 U . 31259 1 10 26 G . 31259 1 11 27 A . 31259 1 12 28 G . 31259 1 13 29 C . 31259 1 14 30 C . 31259 1 15 31 U . 31259 1 16 32 G . 31259 1 17 33 G . 31259 1 18 34 G . 31259 1 19 35 A . 31259 1 20 36 G . 31259 1 21 37 C . 31259 1 22 38 U . 31259 1 23 39 C . 31259 1 24 40 U . 31259 1 25 41 C . 31259 1 26 42 U . 31259 1 27 43 G . 31259 1 28 44 C . 31259 1 29 45 C . 31259 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 31259 1 . G 2 2 31259 1 . C 3 3 31259 1 . A 4 4 31259 1 . G 5 5 31259 1 . AP7 6 6 31259 1 . U 7 7 31259 1 . CH 8 8 31259 1 . U 9 9 31259 1 . G 10 10 31259 1 . A 11 11 31259 1 . G 12 12 31259 1 . C 13 13 31259 1 . C 14 14 31259 1 . U 15 15 31259 1 . G 16 16 31259 1 . G 17 17 31259 1 . G 18 18 31259 1 . A 19 19 31259 1 . G 20 20 31259 1 . C 21 21 31259 1 . U 22 22 31259 1 . C 23 23 31259 1 . U 24 24 31259 1 . C 25 25 31259 1 . U 26 26 31259 1 . G 27 27 31259 1 . C 28 28 31259 1 . C 29 29 31259 1 stop_ save_ save_entity_LQQ _Entity.Sf_category entity _Entity.Sf_framecode entity_LQQ _Entity.Entry_ID 31259 _Entity.ID 2 _Entity.BMRB_code LQQ _Entity.Name entity_LQQ _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID LQQ _Entity.Nonpolymer_comp_label $chem_comp_LQQ _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 447.533 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE BMRB 31259 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE BMRB 31259 2 LQQ 'Three letter code' 31259 2 stop_ 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 1 LQQ $chem_comp_LQQ 31259 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 31259 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 31259 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 31259 _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' . . . . . . . . . . . . . . . . 31259 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AP7 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AP7 _Chem_comp.Entry_ID 31259 _Chem_comp.ID AP7 _Chem_comp.Provenance PDB _Chem_comp.Name "N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE" _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code AP7 _Chem_comp.PDB_code AP7 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code AP7 _Chem_comp.Number_atoms_all 38 _Chem_comp.Number_atoms_nh 23 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID A _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 no _Chem_comp.Formula 'C10 H15 N5 O7 P' _Chem_comp.Formula_weight 348.229 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1U6P _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 ; InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 31259 AP7 Nc1[nH+]cnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.370 31259 AP7 Nc1[nH+]cnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.370 31259 AP7 O=P(O)(O)OCC3OC(n2cnc1c(N)[nH+]cnc12)C(O)C3O SMILES ACDLabs 12.01 31259 AP7 UDMBCSSLTHHNCD-KQYNXXCUSA-O InChIKey InChI 1.03 31259 AP7 c1[nH+]c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 31259 AP7 c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 31259 AP7 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'-adenylic acid" 'SYSTEMATIC NAME' ACDLabs 12.01 31259 AP7 '[(2R,3S,4R,5R)-5-(6-azanylpurin-1-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 31259 AP7 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 C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 83.398 . 19.268 . -15.697 . -0.717 0.818 -0.421 1 . 31259 AP7 N1 N1 N1 N1 . N . . N 1 . . . 1 Y N . . . . 81.627 . 20.963 . -11.167 . -5.765 -0.407 -0.380 2 . 31259 AP7 C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 81.943 . 21.604 . -12.315 . -5.190 0.712 -0.782 3 . 31259 AP7 N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 82.404 . 21.094 . -13.472 . -3.887 0.893 -0.738 4 . 31259 AP7 C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 82.532 . 19.744 . -13.355 . -3.086 -0.063 -0.277 5 . 31259 AP7 C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 82.257 . 18.967 . -12.274 . -3.649 -1.272 0.163 6 . 31259 AP7 C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 81.778 . 19.612 . -11.115 . -5.045 -1.418 0.095 7 . 31259 AP7 N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 81.459 . 18.977 . -9.958 . -5.656 -2.586 0.515 8 . 31259 AP7 N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 82.513 . 17.648 . -12.539 . -2.628 -2.061 0.575 9 . 31259 AP7 C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 82.945 . 17.653 . -13.796 . -1.501 -1.428 0.420 10 . 31259 AP7 N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 82.975 . 18.891 . -14.332 . -1.731 -0.191 -0.103 11 . 31259 AP7 C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 84.896 . 19.529 . -15.819 . -0.550 1.814 0.754 12 . 31259 AP7 O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 85.266 . 20.498 . -16.774 . -1.497 2.879 0.659 13 . 31259 AP7 C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 85.352 . 18.246 . -16.458 . 0.891 2.335 0.536 14 . 31259 AP7 O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 86.613 . 18.403 . -17.106 . 0.871 3.588 -0.151 15 . 31259 AP7 C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 84.286 . 17.911 . -17.496 . 1.556 1.253 -0.336 16 . 31259 AP7 O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 83.197 . 18.207 . -16.604 . 0.587 0.209 -0.535 17 . 31259 AP7 C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 84.228 . 16.451 . -17.884 . 2.786 0.691 0.379 18 . 31259 AP7 O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 83.813 . 15.664 . -16.770 . 3.462 -0.226 -0.484 19 . 31259 AP7 OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 83.394 . 13.586 . -18.082 . 4.562 -1.745 1.206 20 . 31259 AP7 OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 82.620 . 13.766 . -15.680 . 5.210 -2.049 -1.215 21 . 31259 AP7 P P P P . P . . N 0 . . . 1 N N . . . . 82.836 . 14.417 . -16.992 . 4.802 -1.008 -0.056 22 . 31259 AP7 OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . . . . . . . 5.996 0.051 0.160 23 . 31259 AP7 H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 82.803 . 20.168 . -15.913 . -0.978 1.347 -1.338 24 . 31259 AP7 H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 81.290 . 21.471 . -10.374 . -6.730 -0.491 -0.430 25 . 31259 AP7 H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 81.806 . 22.675 . -12.301 . -5.812 1.509 -1.162 26 . 31259 AP7 H61 H61 H61 H61 . H . . N 0 . . . 1 N N . . . . 81.559 . 17.984 . -9.889 . -6.621 -2.674 0.463 27 . 31259 AP7 H62 H62 H62 H62 . H . . N 0 . . . 1 N N . . . . 81.124 . 19.502 . -9.175 . -5.120 -3.317 0.860 28 . 31259 AP7 H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 83.240 . 16.762 . -14.331 . -0.528 -1.825 0.669 29 . 31259 AP7 H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 85.293 . 19.850 . -14.845 . -0.638 1.303 1.713 30 . 31259 AP7 HO2' HO2' HO2' HO'2 . H . . N 0 . . . 0 N N . . . . 86.211 . 20.593 . -16.780 . -1.433 3.529 1.372 31 . 31259 AP7 H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 85.478 . 17.456 . -15.703 . 1.411 2.432 1.489 32 . 31259 AP7 HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . 86.873 . 17.578 . -17.499 . 0.413 4.292 0.328 33 . 31259 AP7 H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 84.376 . 18.415 . -18.470 . 1.845 1.677 -1.298 34 . 31259 AP7 H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 N N . . . . 83.509 . 16.323 . -18.707 . 3.460 1.508 0.639 35 . 31259 AP7 H5' H5' H5' H5'1 . H . . N 0 . . . 1 N N . . . . 85.226 . 16.122 . -18.209 . 2.475 0.174 1.286 36 . 31259 AP7 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 N N . . . . 82.886 . 12.855 . -15.730 . 6.011 -2.556 -1.024 37 . 31259 AP7 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 N N . . . . -0.580 . -0.741 . -0.132 . 6.208 0.570 -0.628 38 . 31259 AP7 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 C1' N9 N N 1 . 31259 AP7 2 . SING C1' C2' N N 2 . 31259 AP7 3 . SING C1' O4' N N 3 . 31259 AP7 4 . SING C1' H1' N N 4 . 31259 AP7 5 . SING N1 C2 Y N 5 . 31259 AP7 6 . DOUB N1 C6 Y N 6 . 31259 AP7 7 . SING N1 H1 N N 7 . 31259 AP7 8 . DOUB C2 N3 Y N 8 . 31259 AP7 9 . SING C2 H2 N N 9 . 31259 AP7 10 . SING N3 C4 Y N 10 . 31259 AP7 11 . DOUB C4 C5 Y N 11 . 31259 AP7 12 . SING C4 N9 Y N 12 . 31259 AP7 13 . SING C5 C6 Y N 13 . 31259 AP7 14 . SING C5 N7 Y N 14 . 31259 AP7 15 . SING C6 N6 N N 15 . 31259 AP7 16 . SING N6 H61 N N 16 . 31259 AP7 17 . SING N6 H62 N N 17 . 31259 AP7 18 . DOUB N7 C8 Y N 18 . 31259 AP7 19 . SING C8 N9 Y N 19 . 31259 AP7 20 . SING C8 H8 N N 20 . 31259 AP7 21 . SING C2' O2' N N 21 . 31259 AP7 22 . SING C2' C3' N N 22 . 31259 AP7 23 . SING C2' H2' N N 23 . 31259 AP7 24 . SING O2' HO2' N N 24 . 31259 AP7 25 . SING C3' O3' N N 25 . 31259 AP7 26 . SING C3' C4' N N 26 . 31259 AP7 27 . SING C3' H3' N N 27 . 31259 AP7 28 . SING O3' HO3' N N 28 . 31259 AP7 29 . SING C4' O4' N N 29 . 31259 AP7 30 . SING C4' C5' N N 30 . 31259 AP7 31 . SING C4' H4' N N 31 . 31259 AP7 32 . SING C5' O5' N N 32 . 31259 AP7 33 . SING C5' H5'' N N 33 . 31259 AP7 34 . SING C5' H5' N N 34 . 31259 AP7 35 . SING O5' P N N 35 . 31259 AP7 36 . DOUB OP1 P N N 36 . 31259 AP7 37 . SING OP2 P N N 37 . 31259 AP7 38 . SING OP2 HOP2 N N 38 . 31259 AP7 39 . SING P OP3 N N 39 . 31259 AP7 40 . SING OP3 HOP3 N N 40 . 31259 AP7 stop_ save_ save_chem_comp_CH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CH _Chem_comp.Entry_ID 31259 _Chem_comp.ID CH _Chem_comp.Provenance PDB _Chem_comp.Name "N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE" _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code CH _Chem_comp.PDB_code CH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code CH _Chem_comp.Number_atoms_all 36 _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/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H4,10,11,15,16,17,18)/p+1/t4-,6-,7-,8-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID C _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 no _Chem_comp.Formula 'C9 H15 N3 O8 P' _Chem_comp.Formula_weight 324.204 _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 . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1KOS _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 C1=C(NC(=O)[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31259 CH C1=C(NC(=O)[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31259 CH ; InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H4,10,11,15,16,17,18)/p+1/t4-,6-,7-,8-/m1/s1 ; InChI InChI 1.03 31259 CH NC1=CC=[N+]([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 SMILES_CANONICAL CACTVS 3.341 31259 CH NC1=CC=[N+]([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N1 SMILES CACTVS 3.341 31259 CH O=C1NC(N)=CC=[N+]1C2OC(C(O)C2O)COP(=O)(O)O SMILES ACDLabs 10.04 31259 CH ULTJSGLMABORQB-XVFCMESISA-O InChIKey InChI 1.03 31259 CH 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'-cytidylic acid" 'SYSTEMATIC NAME' ACDLabs 10.04 31259 CH '[(2R,3S,4R,5R)-5-(4-amino-2-oxo-3H-pyrimidin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31259 CH 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 OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . -7.677 . -3.826 . -4.414 . -4.977 0.089 -0.423 1 . 31259 CH P P P P . P . . N 0 . . . 1 N N . . . . -7.437 . -2.235 . -4.522 . -4.091 -0.990 0.070 2 . 31259 CH OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . -8.014 . -1.611 . -3.313 . -3.632 -1.914 -1.165 3 . 31259 CH OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . -6.008 . -2.013 . -4.810 . -4.886 -1.887 1.145 4 . 31259 CH O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . -8.345 . -1.800 . -5.813 . -2.793 -0.341 0.768 5 . 31259 CH C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . -8.537 . -2.595 . -7.009 . -2.200 0.532 -0.195 6 . 31259 CH C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . -7.342 . -2.521 . -7.948 . -0.954 1.184 0.407 7 . 31259 CH O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . -6.203 . -2.857 . -7.171 . 0.068 0.192 0.645 8 . 31259 CH C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . -7.339 . -3.495 . -9.133 . -0.320 2.169 -0.600 9 . 31259 CH O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . -6.465 . -3.009 . -10.168 . -0.722 3.510 -0.310 10 . 31259 CH C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . -6.769 . -4.723 . -8.425 . 1.203 2.001 -0.383 11 . 31259 CH O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . -6.281 . -5.760 . -9.271 . 1.787 3.234 0.045 12 . 31259 CH C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . -5.641 . -4.069 . -7.620 . 1.306 0.932 0.727 13 . 31259 CH N1 N1 N1 N1 . N . . N 1 . . . 1 N N . . . . -5.100 . -4.838 . -6.463 . 2.446 0.047 0.478 14 . 31259 CH C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . -3.751 . -4.636 . -6.154 . 2.506 -0.637 -0.663 15 . 31259 CH O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -3.019 . -3.875 . -6.788 . 1.610 -0.516 -1.481 16 . 31259 CH N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . -3.267 . -5.348 . -5.075 . 3.540 -1.456 -0.932 17 . 31259 CH C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . -4.038 . -6.208 . -4.333 . 4.547 -1.605 -0.021 18 . 31259 CH N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . -3.470 . -6.838 . -3.305 . 5.603 -2.439 -0.279 19 . 31259 CH C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . -5.411 . -6.400 . -4.669 . 4.484 -0.892 1.167 20 . 31259 CH C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -5.894 . -5.704 . -5.726 . 3.398 -0.057 1.390 21 . 31259 CH HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . -7.306 . -4.227 . -5.191 . . . . 22 . 31259 CH HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . -5.866 . -1.075 . -4.873 . -5.654 -2.255 0.688 23 . 31259 CH H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . -9.436 . -2.272 . -7.536 . -2.915 1.305 -0.475 24 . 31259 CH H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . -8.675 . -3.630 . -6.696 . -1.919 -0.040 -1.080 25 . 31259 CH H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . -7.243 . -1.501 . -8.317 . -1.206 1.699 1.334 26 . 31259 CH H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . -8.346 . -3.631 . -9.531 . -0.593 1.902 -1.620 27 . 31259 CH HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . -6.463 . -3.612 . -10.901 . -0.298 4.077 -0.968 28 . 31259 CH H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . -7.553 . -5.116 . -7.780 . 1.682 1.649 -1.296 29 . 31259 CH HO2' HO2' HO2' 2HO* . H . . N 0 . . . 0 N N . . . . -6.053 . -6.490 . -8.689 . 1.637 3.875 -0.663 30 . 31259 CH H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . -4.844 . -3.677 . -8.250 . 1.400 1.406 1.704 31 . 31259 CH HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . -2.294 . -5.211 . -4.840 . 3.566 -1.946 -1.769 32 . 31259 CH H41 H41 H41 1H4 . H . . N 0 . . . 1 N N . . . . -2.495 . -6.682 . -3.095 . 6.316 -2.534 0.372 33 . 31259 CH H42 H42 H42 2H4 . H . . N 0 . . . 1 N N . . . . -4.015 . -7.470 . -2.737 . 5.637 -2.936 -1.111 34 . 31259 CH H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -6.031 . -7.088 . -4.091 . 5.266 -0.985 1.906 35 . 31259 CH H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -6.951 . -5.842 . -5.981 . 3.329 0.506 2.309 36 . 31259 CH 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 OP3 P N N 1 . 31259 CH 2 . SING OP3 HOP3 N N 2 . 31259 CH 3 . DOUB P OP1 N N 3 . 31259 CH 4 . SING P OP2 N N 4 . 31259 CH 5 . SING P O5' N N 5 . 31259 CH 6 . SING OP2 HOP2 N N 6 . 31259 CH 7 . SING O5' C5' N N 7 . 31259 CH 8 . SING C5' C4' N N 8 . 31259 CH 9 . SING C5' H5' N N 9 . 31259 CH 10 . SING C5' H5'' N N 10 . 31259 CH 11 . SING C4' O4' N N 11 . 31259 CH 12 . SING C4' C3' N N 12 . 31259 CH 13 . SING C4' H4' N N 13 . 31259 CH 14 . SING O4' C1' N N 14 . 31259 CH 15 . SING C3' O3' N N 15 . 31259 CH 16 . SING C3' C2' N N 16 . 31259 CH 17 . SING C3' H3' N N 17 . 31259 CH 18 . SING O3' HO3' N N 18 . 31259 CH 19 . SING C2' O2' N N 19 . 31259 CH 20 . SING C2' C1' N N 20 . 31259 CH 21 . SING C2' H2' N N 21 . 31259 CH 22 . SING O2' HO2' N N 22 . 31259 CH 23 . SING C1' N1 N N 23 . 31259 CH 24 . SING C1' H1' N N 24 . 31259 CH 25 . SING N1 C2 N N 25 . 31259 CH 26 . DOUB N1 C6 N N 26 . 31259 CH 27 . DOUB C2 O2 N N 27 . 31259 CH 28 . SING C2 N3 N N 28 . 31259 CH 29 . SING N3 C4 N N 29 . 31259 CH 30 . SING N3 HN3 N N 30 . 31259 CH 31 . SING C4 N4 N N 31 . 31259 CH 32 . DOUB C4 C5 N N 32 . 31259 CH 33 . SING N4 H41 N N 33 . 31259 CH 34 . SING N4 H42 N N 34 . 31259 CH 35 . SING C5 C6 N N 35 . 31259 CH 36 . SING C5 H5 N N 36 . 31259 CH 37 . SING C6 H6 N N 37 . 31259 CH stop_ save_ save_chem_comp_LQQ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LQQ _Chem_comp.Entry_ID 31259 _Chem_comp.ID LQQ _Chem_comp.Provenance PDB _Chem_comp.Name 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code LQQ _Chem_comp.PDB_code LQQ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LQQ _Chem_comp.Number_atoms_all 62 _Chem_comp.Number_atoms_nh 33 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) ; _Chem_comp.Mon_nstd_flag no _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 Palbociclib _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C24 H29 N7 O2' _Chem_comp.Formula_weight 447.533 _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 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 2EUF _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 AHJRHEGDXFFMBM-UHFFFAOYSA-N InChIKey InChI 1.03 31259 LQQ CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O SMILES CACTVS 3.341 31259 LQQ CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O SMILES_CANONICAL CACTVS 3.341 31259 LQQ CC1=C(C(=O)N(c2c1cnc(n2)Nc3ccc(cn3)N4CCNCC4)C5CCCC5)C(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 31259 LQQ CC1=C(C(=O)N(c2c1cnc(n2)Nc3ccc(cn3)N4CCNCC4)C5CCCC5)C(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31259 LQQ ; InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) ; InChI InChI 1.03 31259 LQQ O=C2N(c1nc(ncc1C(=C2C(=O)C)C)Nc3ncc(cc3)N4CCNCC4)C5CCCC5 SMILES ACDLabs 10.04 31259 LQQ 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 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one 'SYSTEMATIC NAME' ACDLabs 10.04 31259 LQQ 8-cyclopentyl-6-ethanoyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[6,5-d]pyrimidin-7-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31259 LQQ 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 O01 O01 O01 O01 . O . . N 0 . . . 1 N N . . . . 32.409 . 28.544 . 60.141 . . . . 1 . 31259 LQQ C02 C02 C02 C02 . C . . N 0 . . . 1 N N . . . . 33.008 . 27.519 . 59.901 . . . . 2 . 31259 LQQ C01 C01 C01 C01 . C . . N 0 . . . 1 N N . . . . 34.312 . 27.507 . 59.162 . . . . 3 . 31259 LQQ C03 C03 C03 C03 . C . . N 0 . . . 1 Y N . . . . 32.415 . 26.212 . 60.339 . . . . 4 . 31259 LQQ C04 C04 C04 C04 . C . . N 0 . . . 1 Y N . . . . 32.648 . 25.690 . 61.615 . . . . 5 . 31259 LQQ C05 C05 C05 C05 . C . . N 0 . . . 1 N N . . . . 33.429 . 26.426 . 62.669 . . . . 6 . 31259 LQQ C06 C06 C06 C06 . C . . N 0 . . . 1 Y N . . . . 31.929 . 24.460 . 62.005 . . . . 7 . 31259 LQQ C07 C07 C07 C07 . C . . N 0 . . . 1 Y N . . . . 32.199 . 23.783 . 63.272 . . . . 8 . 31259 LQQ N01 N01 N01 N01 . N . . N 0 . . . 1 Y N . . . . 31.588 . 22.626 . 63.542 . . . . 9 . 31259 LQQ C08 C08 C08 C08 . C . . N 0 . . . 1 Y N . . . . 30.872 . 21.968 . 62.607 . . . . 10 . 31259 LQQ N02 N02 N02 N02 . N . . N 0 . . . 1 Y N . . . . 30.703 . 22.501 . 61.354 . . . . 11 . 31259 LQQ C09 C09 C09 C09 . C . . N 0 . . . 1 Y N . . . . 31.266 . 23.680 . 60.967 . . . . 12 . 31259 LQQ N03 N03 N03 N03 . N . . N 0 . . . 1 Y N . . . . 31.070 . 24.230 . 59.741 . . . . 13 . 31259 LQQ C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 30.295 . 23.475 . 58.739 . . . . 14 . 31259 LQQ C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . 29.213 . 24.268 . 58.015 . . . . 15 . 31259 LQQ C12 C12 C12 C12 . C . . N 0 . . . 1 N N . . . . 29.287 . 23.872 . 56.536 . . . . 16 . 31259 LQQ C13 C13 C13 C13 . C . . N 0 . . . 1 N N . . . . 30.506 . 22.955 . 56.332 . . . . 17 . 31259 LQQ C14 C14 C14 C14 . C . . N 0 . . . 1 N N . . . . 31.252 . 22.945 . 57.665 . . . . 18 . 31259 LQQ C15 C15 C15 C15 . C . . N 0 . . . 1 Y N . . . . 31.663 . 25.493 . 59.406 . . . . 19 . 31259 LQQ O02 O02 O02 O02 . O . . N 0 . . . 1 N N . . . . 31.522 . 26.001 . 58.262 . . . . 20 . 31259 LQQ N04 N04 N04 N04 . N . . N 0 . . . 1 N N . . . . 30.350 . 20.776 . 63.017 . . . . 21 . 31259 LQQ C16 C16 C16 C16 . C . . N 0 . . . 1 Y N . . . . 29.666 . 19.861 . 62.288 . . . . 22 . 31259 LQQ N05 N05 N05 N05 . N . . N 0 . . . 1 Y N . . . . 29.514 . 18.617 . 62.801 . . . . 23 . 31259 LQQ C17 C17 C17 C17 . C . . N 0 . . . 1 Y N . . . . 28.844 . 17.671 . 62.133 . . . . 24 . 31259 LQQ C18 C18 C18 C18 . C . . N 0 . . . 1 Y N . . . . 28.280 . 17.946 . 60.887 . . . . 25 . 31259 LQQ C19 C19 C19 C19 . C . . N 0 . . . 1 Y N . . . . 28.424 . 19.220 . 60.347 . . . . 26 . 31259 LQQ C20 C20 C20 C20 . C . . N 0 . . . 1 Y N . . . . 29.117 . 20.184 . 61.052 . . . . 27 . 31259 LQQ N06 N06 N06 N06 . N . . N 0 . . . 1 N N . . . . 27.571 . 16.953 . 60.174 . . . . 28 . 31259 LQQ C21 C21 C21 C21 . C . . N 0 . . . 1 N N . . . . 28.466 . 15.800 . 59.906 . . . . 29 . 31259 LQQ C22 C22 C22 C22 . C . . N 0 . . . 1 N N . . . . 27.712 . 14.683 . 59.189 . . . . 30 . 31259 LQQ N07 N07 N07 N07 . N . . N 0 . . . 1 N N . . . . 27.044 . 15.196 . 58.003 . . . . 31 . 31259 LQQ C23 C23 C23 C23 . C . . N 0 . . . 1 N N . . . . 26.341 . 16.476 . 58.025 . . . . 32 . 31259 LQQ C24 C24 C24 C24 . C . . N 0 . . . 1 N N . . . . 26.986 . 17.526 . 58.933 . . . . 33 . 31259 LQQ H011 H011 H011 1H01 . H . . N 0 . . . 0 N N . . . . 34.880 . 26.606 . 59.436 . . . . 34 . 31259 LQQ H012 H012 H012 2H01 . H . . N 0 . . . 0 N N . . . . 34.893 . 28.402 . 59.429 . . . . 35 . 31259 LQQ H013 H013 H013 3H01 . H . . N 0 . . . 0 N N . . . . 34.120 . 27.504 . 58.079 . . . . 36 . 31259 LQQ H051 H051 H051 1H05 . H . . N 0 . . . 0 N N . . . . 33.464 . 25.822 . 63.588 . . . . 37 . 31259 LQQ H052 H052 H052 2H05 . H . . N 0 . . . 0 N N . . . . 32.941 . 27.389 . 62.881 . . . . 38 . 31259 LQQ H053 H053 H053 3H05 . H . . N 0 . . . 0 N N . . . . 34.453 . 26.606 . 62.309 . . . . 39 . 31259 LQQ H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 32.887 . 24.215 . 63.984 . . . . 40 . 31259 LQQ H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . 29.788 . 22.684 . 59.311 . . . . 41 . 31259 LQQ H111 H111 H111 1H11 . H . . N 0 . . . 0 N N . . . . 29.368 . 25.350 . 58.140 . . . . 42 . 31259 LQQ H112 H112 H112 2H11 . H . . N 0 . . . 0 N N . . . . 28.222 . 24.027 . 58.427 . . . . 43 . 31259 LQQ H121 H121 H121 1H12 . H . . N 0 . . . 0 N N . . . . 29.387 . 24.772 . 55.912 . . . . 44 . 31259 LQQ H122 H122 H122 2H12 . H . . N 0 . . . 0 N N . . . . 28.369 . 23.339 . 56.248 . . . . 45 . 31259 LQQ H131 H131 H131 1H13 . H . . N 0 . . . 0 N N . . . . 31.148 . 23.316 . 55.515 . . . . 46 . 31259 LQQ H132 H132 H132 2H13 . H . . N 0 . . . 0 N N . . . . 30.186 . 21.939 . 56.059 . . . . 47 . 31259 LQQ H141 H141 H141 1H14 . H . . N 0 . . . 0 N N . . . . 31.582 . 21.925 . 57.913 . . . . 48 . 31259 LQQ H142 H142 H142 2H14 . H . . N 0 . . . 0 N N . . . . 32.143 . 23.587 . 57.604 . . . . 49 . 31259 LQQ H04 H04 H04 H04 . H . . N 0 . . . 1 N N . . . . 30.490 . 20.548 . 63.980 . . . . 50 . 31259 LQQ H17 H17 H17 H17 . H . . N 0 . . . 1 N N . . . . 28.739 . 16.686 . 62.562 . . . . 51 . 31259 LQQ H19 H19 H19 H19 . H . . N 0 . . . 1 N N . . . . 27.997 . 19.453 . 59.383 . . . . 52 . 31259 LQQ H20 H20 H20 H20 . H . . N 0 . . . 1 N N . . . . 29.231 . 21.179 . 60.647 . . . . 53 . 31259 LQQ H211 H211 H211 1H21 . H . . N 0 . . . 0 N N . . . . 28.841 . 15.414 . 60.865 . . . . 54 . 31259 LQQ H212 H212 H212 2H21 . H . . N 0 . . . 0 N N . . . . 29.301 . 16.134 . 59.272 . . . . 55 . 31259 LQQ H221 H221 H221 1H22 . H . . N 0 . . . 0 N N . . . . 26.955 . 14.270 . 59.872 . . . . 56 . 31259 LQQ H222 H222 H222 2H22 . H . . N 0 . . . 0 N N . . . . 28.426 . 13.901 . 58.890 . . . . 57 . 31259 LQQ H07 H07 H07 H07 . H . . N 0 . . . 1 N N . . . . 27.758 . 15.290 . 57.309 . . . . 58 . 31259 LQQ H231 H231 H231 1H23 . H . . N 0 . . . 0 N N . . . . 25.334 . 16.282 . 58.424 . . . . 59 . 31259 LQQ H232 H232 H232 2H23 . H . . N 0 . . . 0 N N . . . . 26.329 . 16.875 . 57.000 . . . . 60 . 31259 LQQ H241 H241 H241 1H24 . H . . N 0 . . . 0 N N . . . . 27.808 . 17.988 . 58.367 . . . . 61 . 31259 LQQ H242 H242 H242 2H24 . H . . N 0 . . . 0 N N . . . . 26.212 . 18.252 . 59.222 . . . . 62 . 31259 LQQ 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 O01 C02 N N 1 . 31259 LQQ 2 . SING C02 C01 N N 2 . 31259 LQQ 3 . SING C02 C03 N N 3 . 31259 LQQ 4 . SING C01 H011 N N 4 . 31259 LQQ 5 . SING C01 H012 N N 5 . 31259 LQQ 6 . SING C01 H013 N N 6 . 31259 LQQ 7 . DOUB C03 C04 Y N 7 . 31259 LQQ 8 . SING C03 C15 Y N 8 . 31259 LQQ 9 . SING C04 C05 N N 9 . 31259 LQQ 10 . SING C04 C06 Y N 10 . 31259 LQQ 11 . SING C05 H051 N N 11 . 31259 LQQ 12 . SING C05 H052 N N 12 . 31259 LQQ 13 . SING C05 H053 N N 13 . 31259 LQQ 14 . SING C06 C07 Y N 14 . 31259 LQQ 15 . DOUB C06 C09 Y N 15 . 31259 LQQ 16 . DOUB C07 N01 Y N 16 . 31259 LQQ 17 . SING C07 H1 N N 17 . 31259 LQQ 18 . SING N01 C08 Y N 18 . 31259 LQQ 19 . DOUB C08 N02 Y N 19 . 31259 LQQ 20 . SING C08 N04 N N 20 . 31259 LQQ 21 . SING N02 C09 Y N 21 . 31259 LQQ 22 . SING C09 N03 Y N 22 . 31259 LQQ 23 . SING N03 C10 N N 23 . 31259 LQQ 24 . SING N03 C15 Y N 24 . 31259 LQQ 25 . SING C10 C11 N N 25 . 31259 LQQ 26 . SING C10 C14 N N 26 . 31259 LQQ 27 . SING C10 H10 N N 27 . 31259 LQQ 28 . SING C11 C12 N N 28 . 31259 LQQ 29 . SING C11 H111 N N 29 . 31259 LQQ 30 . SING C11 H112 N N 30 . 31259 LQQ 31 . SING C12 C13 N N 31 . 31259 LQQ 32 . SING C12 H121 N N 32 . 31259 LQQ 33 . SING C12 H122 N N 33 . 31259 LQQ 34 . SING C13 C14 N N 34 . 31259 LQQ 35 . SING C13 H131 N N 35 . 31259 LQQ 36 . SING C13 H132 N N 36 . 31259 LQQ 37 . SING C14 H141 N N 37 . 31259 LQQ 38 . SING C14 H142 N N 38 . 31259 LQQ 39 . DOUB C15 O02 N N 39 . 31259 LQQ 40 . SING N04 C16 N N 40 . 31259 LQQ 41 . SING N04 H04 N N 41 . 31259 LQQ 42 . DOUB C16 N05 Y N 42 . 31259 LQQ 43 . SING C16 C20 Y N 43 . 31259 LQQ 44 . SING N05 C17 Y N 44 . 31259 LQQ 45 . DOUB C17 C18 Y N 45 . 31259 LQQ 46 . SING C17 H17 N N 46 . 31259 LQQ 47 . SING C18 C19 Y N 47 . 31259 LQQ 48 . SING C18 N06 N N 48 . 31259 LQQ 49 . DOUB C19 C20 Y N 49 . 31259 LQQ 50 . SING C19 H19 N N 50 . 31259 LQQ 51 . SING C20 H20 N N 51 . 31259 LQQ 52 . SING N06 C21 N N 52 . 31259 LQQ 53 . SING N06 C24 N N 53 . 31259 LQQ 54 . SING C21 C22 N N 54 . 31259 LQQ 55 . SING C21 H211 N N 55 . 31259 LQQ 56 . SING C21 H212 N N 56 . 31259 LQQ 57 . SING C22 N07 N N 57 . 31259 LQQ 58 . SING C22 H221 N N 58 . 31259 LQQ 59 . SING C22 H222 N N 59 . 31259 LQQ 60 . SING N07 C23 N N 60 . 31259 LQQ 61 . SING N07 H07 N N 61 . 31259 LQQ 62 . SING C23 C24 N N 62 . 31259 LQQ 63 . SING C23 H231 N N 63 . 31259 LQQ 64 . SING C23 H232 N N 64 . 31259 LQQ 65 . SING C24 H241 N N 65 . 31259 LQQ 66 . SING C24 H242 N N 66 . 31259 LQQ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31259 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 mM HIV TAR RNA (29-MER), 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 'HIV TAR RNA (29-MER)' 'natural abundance' . . 1 $entity_1 . . 0.9 . . mM . . . . 31259 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31259 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 nM HIV TAR RNA (29-MER), 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 'HIV TAR RNA (29-MER)' 'natural abundance' . . 1 $entity_1 . . 0.9 . . nM . . . . 31259 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 31259 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 nM HIV TAR RNA (29-MER), 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 'HIV TAR RNA (29-MER)' 'natural abundance' . . 1 $entity_1 . . 0.9 . . nM . . . . 31259 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 31259 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 nM [U-99% 13C; U-99% 15N] HIV TAR RNA (29-MER), 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 'HIV TAR RNA (29-MER)' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.9 . . nM . . . . 31259 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 31259 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 mM [U-99% 13C; U-99% 15N] HIV TAR RNA (29-MER), 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HIV TAR RNA (29-MER)' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.9 . . mM . . . . 31259 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 31259 _Sample.ID 6 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N]-Ade HIV TAR RNA (29-MER), 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 'HIV TAR RNA (29-MER)' '[U-13C; U-15N]-Ade' . . 1 $entity_1 . . 0.5 . . mM . . . . 31259 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 31259 _Sample.ID 7 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.45 mM [U-13C; U-15N]-Ade HIV TAR RNA (29-MER), 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HIV TAR RNA (29-MER)' '[U-13C; U-15N]-Ade' . . 1 $entity_1 . . 0.45 . . mM . . . . 31259 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 31259 _Sample.ID 8 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.77 mM [U-13C; U-15N]-Ade, Cyt HIV TAR RNA (29-MER), 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 'HIV TAR RNA (29-MER)' '[U-13C; U-15N]-Ade, Cyt' . . 1 $entity_1 . . 0.77 . . mM . . . . 31259 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 31259 _Sample.ID 9 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.75 mM [U-13C; U-15N]-Ade, Cyt HIV TAR RNA (29-MER), 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HIV TAR RNA (29-MER)' '[U-13C; U-15N]-Ade, Cyt' . . 1 $entity_1 . . 0.75 . . mM . . . . 31259 9 stop_ save_ save_sample_10 _Sample.Sf_category sample _Sample.Sf_framecode sample_10 _Sample.Entry_ID 31259 _Sample.ID 10 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.75 mM [U-13C; U-15N]-Gua, Ura HIV TAR RNA (29-MER), 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 'HIV TAR RNA (29-MER)' '[U-13C; U-15N]-Gua, Ura' . . 1 $entity_1 . . 0.75 . . mM . . . . 31259 10 stop_ save_ save_sample_11 _Sample.Sf_category sample _Sample.Sf_framecode sample_11 _Sample.Entry_ID 31259 _Sample.ID 11 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mM [U-13C; U-15N]-Gua, Ura HIV TAR RNA (29-MER), 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HIV TAR RNA (29-MER)' '[U-13C; U-15N]-Gua, Ura' . . 1 $entity_1 . . 0.7 . . mM . . . . 31259 11 stop_ save_ save_sample_12 _Sample.Sf_category sample _Sample.Sf_framecode sample_12 _Sample.Entry_ID 31259 _Sample.ID 12 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 mM [U-99% 2H] HIV TAR RNA (29-MER), 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 'HIV TAR RNA (29-MER)' '[U-99% 2H]' . . 1 $entity_1 . . 0.9 . . mM . . . . 31259 12 stop_ save_ save_sample_13 _Sample.Sf_category sample _Sample.Sf_framecode sample_13 _Sample.Entry_ID 31259 _Sample.ID 13 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 mM [U-99% 2H] HIV TAR RNA (29-MER), 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 'HIV TAR RNA (29-MER)' '[U-99% 2H]' . . 1 $entity_1 . . 0.9 . . mM . . . . 31259 13 stop_ save_ save_sample_14 _Sample.Sf_category sample _Sample.Sf_framecode sample_14 _Sample.Entry_ID 31259 _Sample.ID 14 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.25 mM [U-99% 2H] HIV TAR RNA (29-MER), 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 'HIV TAR RNA (29-MER)' '[U-99% 2H]' . . 1 $entity_1 . . 0.25 . . mM . . . . 31259 14 stop_ save_ save_sample_15 _Sample.Sf_category sample _Sample.Sf_framecode sample_15 _Sample.Entry_ID 31259 _Sample.ID 15 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.25 mM [U-99% 2H] HIV TAR RNA (29-MER), 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HIV TAR RNA (29-MER)' '[U-99% 2H]' . . 1 $entity_1 . . 0.25 . . mM . . . . 31259 15 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 31259 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM bis tris d19, 50 mM sodium chloride' 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' 70 . mM 31259 1 pH 5.8 . pH 31259 1 pressure 1 . atm 31259 1 temperature 278 . K 31259 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 31259 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM bis tris d19, 50 mM sodium chloride' 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' 70 . mM 31259 2 pH 5.8 . pH 31259 2 pressure 1 . atm 31259 2 temperature 310 . K 31259 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 31259 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM sodium acetate' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 31259 3 pH 5.0 . pH 31259 3 pressure 1 . atm 31259 3 temperature 310 . K 31259 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 31259 _Sample_condition_list.ID 4 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM sodium acetate' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 31259 4 pH 5.0 . pH 31259 4 pressure 1 . atm 31259 4 temperature 310 . K 31259 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 31259 _Sample_condition_list.ID 5 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM bis tris d19, 50 mM sodium chloride' 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' 70 . mM 31259 5 pH 5.8 . pH 31259 5 pressure 1 . atm 31259 5 temperature 278 . K 31259 5 stop_ save_ save_sample_conditions_6 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_6 _Sample_condition_list.Entry_ID 31259 _Sample_condition_list.ID 6 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM sodium acetate' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 31259 6 pH 5.0 . pH 31259 6 pressure 1 . atm 31259 6 temperature 310 . K 31259 6 stop_ save_ save_sample_conditions_7 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_7 _Sample_condition_list.Entry_ID 31259 _Sample_condition_list.ID 7 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM bis tris d19, 50 mM sodium chloride' 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' 70 . mM 31259 7 pH 5.8 . pH 31259 7 pressure 1 . atm 31259 7 temperature 278 . K 31259 7 stop_ save_ save_sample_conditions_8 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_8 _Sample_condition_list.Entry_ID 31259 _Sample_condition_list.ID 8 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM sodium acetate' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 31259 8 pH 5.0 . pH 31259 8 pressure 1 . atm 31259 8 temperature 310 . K 31259 8 stop_ save_ save_sample_conditions_9 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_9 _Sample_condition_list.Entry_ID 31259 _Sample_condition_list.ID 9 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM bis tris d19, 50 mM sodium chloride' 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' 70 . mM 31259 9 pH 5.8 . pH 31259 9 pressure 1 . atm 31259 9 temperature 278 . K 31259 9 stop_ save_ save_sample_conditions_10 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_10 _Sample_condition_list.Entry_ID 31259 _Sample_condition_list.ID 10 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM sodium acetate' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 31259 10 pH 5.0 . pH 31259 10 pressure 1 . atm 31259 10 temperature 310 . K 31259 10 stop_ save_ save_sample_conditions_11 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_11 _Sample_condition_list.Entry_ID 31259 _Sample_condition_list.ID 11 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM bis tris d19, 50 mM sodium chloride' 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' 70 . mM 31259 11 pH 5.8 . pH 31259 11 pressure 1 . atm 31259 11 temperature 278 . K 31259 11 stop_ save_ save_sample_conditions_12 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_12 _Sample_condition_list.Entry_ID 31259 _Sample_condition_list.ID 12 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM sodium acetate' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 31259 12 pH 5.0 . pH 31259 12 pressure 1 . atm 31259 12 temperature 310 . K 31259 12 stop_ save_ save_sample_conditions_13 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_13 _Sample_condition_list.Entry_ID 31259 _Sample_condition_list.ID 13 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM bis tris d19, 50 mM sodium chloride' 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' 70 . mM 31259 13 pH 5.8 . pH 31259 13 pressure 1 . atm 31259 13 temperature 278 . K 31259 13 stop_ save_ save_sample_conditions_14 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_14 _Sample_condition_list.Entry_ID 31259 _Sample_condition_list.ID 14 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM sodium acetate' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 31259 14 pH 5.0 . pH 31259 14 pressure 1 . atm 31259 14 temperature 310 . K 31259 14 stop_ save_ save_sample_conditions_15 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_15 _Sample_condition_list.Entry_ID 31259 _Sample_condition_list.ID 15 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM bis tris d19, 50 mM sodium chloride' 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' 70 . mM 31259 15 pH 5.8 . pH 31259 15 pressure 1 . atm 31259 15 temperature 278 . K 31259 15 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31259 _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' . . 31259 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31259 1 'data analysis' . 31259 1 processing . 31259 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31259 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31259 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31259 2 'structure calculation' . 31259 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31259 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 31259 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31259 3 'peak picking' . 31259 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31259 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31259 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31259 _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 II' . 600 . . . 31259 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 800 . . . 31259 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 31259 _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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 5 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . . . 11 $sample_11 isotropic . . 11 $sample_conditions_11 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 11 $sample_11 isotropic . . 11 $sample_conditions_11 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 7 '2D filtered/edited NOESY' no . . . . . . . . . . . . 10 $sample_10 isotropic . . 10 $sample_conditions_10 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 8 '2D 1H-13C CT-HSQC aromatic' no . . . . . . . . . . . . 10 $sample_10 isotropic . . 10 $sample_conditions_10 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 9 '2D 1H-13C CT-HSQC aliphatic' no . . . . . . . . . . . . 10 $sample_10 isotropic . . 10 $sample_conditions_10 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 10 '2D 1H-13C HMQC' no . . . . . . . . . . . . 10 $sample_10 isotropic . . 10 $sample_conditions_10 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 11 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . . . 9 $sample_9 isotropic . . 9 $sample_conditions_9 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 12 '2D filtered/edited NOESY' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 8 $sample_conditions_8 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 13 '2D 1H-13C CT-HSQC aromatic' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 8 $sample_conditions_8 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 14 '2D 1H-13C CT-HSQC aliphatic' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 8 $sample_conditions_8 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 15 '2D 1H-13C HMQC' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 8 $sample_conditions_8 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 16 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . . . 7 $sample_7 isotropic . . 7 $sample_conditions_7 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 17 '2D filtered/edited NOESY' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 6 $sample_conditions_6 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 18 '2D 1H-13C CT-HSQC aromatic' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 6 $sample_conditions_6 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 19 '2D 1H-13C CT-HSQC aliphatic' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 6 $sample_conditions_6 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 20 '2D 1H-13C HMQC' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 6 $sample_conditions_6 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 21 '2D 1H-1N HNNCOSY' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 5 $sample_conditions_5 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 22 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 5 $sample_conditions_5 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 23 '2D 1H-15N HSQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 5 $sample_conditions_5 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 24 '3D 1H-13C NOESY' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 25 '2D filtered/edited NOESY' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 26 '2D 1H-13C CT-HSQC aromatic' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 27 '2D 1H-13C CT-HSQC aliphatic' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 28 '2D 1H-13C HMQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 29 '2D 1H-1H NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 30 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 31 '2D 1H-1H NOESY' no . . . . . . . . . . . . 15 $sample_15 isotropic . . 15 $sample_conditions_15 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 32 '2D 1H-1H NOESY' no . . . . . . . . . . . . 14 $sample_14 isotropic . . 14 $sample_conditions_14 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 33 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 14 $sample_14 isotropic . . 14 $sample_conditions_14 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 34 '2D 1H-1H NOESY' no . . . . . . . . . . . . 13 $sample_13 isotropic . . 13 $sample_conditions_13 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 1 35 '2D 1H-1H NOESY' no . . . . . . . . . . . . 12 $sample_12 isotropic . . 12 $sample_conditions_12 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31259 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 31259 _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 C 13 DSA 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31259 1 H 1 DSA 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31259 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 31259 _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 TOCSY' . . . 31259 1 2 '2D 1H-1H NOESY' . . . 31259 1 3 '2D 1H-1H TOCSY' . . . 31259 1 4 '2D 1H-1H NOESY' . . . 31259 1 5 '2D 1H-15N HSQC NH2 only' . . . 31259 1 6 '2D 1H-15N HSQC' . . . 31259 1 7 '2D filtered/edited NOESY' . . . 31259 1 8 '2D 1H-13C CT-HSQC aromatic' . . . 31259 1 9 '2D 1H-13C CT-HSQC aliphatic' . . . 31259 1 10 '2D 1H-13C HMQC' . . . 31259 1 11 '2D 1H-15N HSQC NH2 only' . . . 31259 1 12 '2D filtered/edited NOESY' . . . 31259 1 13 '2D 1H-13C CT-HSQC aromatic' . . . 31259 1 14 '2D 1H-13C CT-HSQC aliphatic' . . . 31259 1 15 '2D 1H-13C HMQC' . . . 31259 1 16 '2D 1H-15N HSQC NH2 only' . . . 31259 1 17 '2D filtered/edited NOESY' . . . 31259 1 18 '2D 1H-13C CT-HSQC aromatic' . . . 31259 1 19 '2D 1H-13C CT-HSQC aliphatic' . . . 31259 1 20 '2D 1H-13C HMQC' . . . 31259 1 21 '2D 1H-1N HNNCOSY' . . . 31259 1 22 '2D 1H-15N HSQC NH2 only' . . . 31259 1 23 '2D 1H-15N HSQC' . . . 31259 1 24 '3D 1H-13C NOESY' . . . 31259 1 25 '2D filtered/edited NOESY' . . . 31259 1 26 '2D 1H-13C CT-HSQC aromatic' . . . 31259 1 27 '2D 1H-13C CT-HSQC aliphatic' . . . 31259 1 28 '2D 1H-13C HMQC' . . . 31259 1 29 '2D 1H-1H NOESY' . . . 31259 1 30 '2D 1H-1H TOCSY' . . . 31259 1 31 '2D 1H-1H NOESY' . . . 31259 1 32 '2D 1H-1H NOESY' . . . 31259 1 33 '2D 1H-1H TOCSY' . . . 31259 1 34 '2D 1H-1H NOESY' . . . 31259 1 35 '2D 1H-1H NOESY' . . . 31259 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 G H1' H 1 5.916 0.66 . 1 . . . . A 17 G H1' . 31259 1 2 . 1 . 1 1 1 G H3' H 1 4.765 0.00 . 1 . . . . A 17 G H3' . 31259 1 3 . 1 . 1 1 1 G H4' H 1 4.550 0.04 . 1 . . . . A 17 G H4' . 31259 1 4 . 1 . 1 1 1 G H5' H 1 4.295 0.00 . . . . . . A 17 G H5' . 31259 1 5 . 1 . 1 1 1 G H5'' H 1 4.463 0.00 . . . . . . A 17 G H5'' . 31259 1 6 . 1 . 1 1 1 G H8 H 1 8.121 0.03 . 1 . . . . A 17 G H8 . 31259 1 7 . 1 . 1 1 1 G C1' C 13 89.754 0.00 . 1 . . . . A 17 G C1' . 31259 1 8 . 1 . 1 1 1 G C2' C 13 72.500 0.00 . 1 . . . . A 17 G C2' . 31259 1 9 . 1 . 1 1 1 G C3' C 13 74.632 0.00 . 1 . . . . A 17 G C3' . 31259 1 10 . 1 . 1 1 1 G C4' C 13 80.607 0.00 . 1 . . . . A 17 G C4' . 31259 1 11 . 1 . 1 1 1 G C8 C 13 136.784 0.00 . 1 . . . . A 17 G C8 . 31259 1 12 . 1 . 1 1 1 G HO2' H 1 4.868 0.02 . 1 . . . . A 17 G HO2' . 31259 1 13 . 1 . 1 2 2 G H1 H 1 13.330 0.01 . 1 . . . . A 18 G H1 . 31259 1 14 . 1 . 1 2 2 G H1' H 1 5.853 0.01 . 1 . . . . A 18 G H1' . 31259 1 15 . 1 . 1 2 2 G H3' H 1 4.750 0.00 . 1 . . . . A 18 G H3' . 31259 1 16 . 1 . 1 2 2 G H4' H 1 4.659 0.00 . 1 . . . . A 18 G H4' . 31259 1 17 . 1 . 1 2 2 G H5' H 1 4.111 0.01 . . . . . . A 18 G H5' . 31259 1 18 . 1 . 1 2 2 G H5'' H 1 4.219 0.00 . . . . . . A 18 G H5'' . 31259 1 19 . 1 . 1 2 2 G H8 H 1 7.665 0.01 . 1 . . . . A 18 G H8 . 31259 1 20 . 1 . 1 2 2 G C1' C 13 90.321 0.00 . 1 . . . . A 18 G C1' . 31259 1 21 . 1 . 1 2 2 G C2' C 13 72.862 0.00 . 1 . . . . A 18 G C2' . 31259 1 22 . 1 . 1 2 2 G C3' C 13 72.559 0.00 . 1 . . . . A 18 G C3' . 31259 1 23 . 1 . 1 2 2 G C5' C 13 61.715 0.00 . 1 . . . . A 18 G C5' . 31259 1 24 . 1 . 1 2 2 G C8 C 13 133.713 0.00 . 1 . . . . A 18 G C8 . 31259 1 25 . 1 . 1 2 2 G N1 N 15 148.057 0.00 . 1 . . . . A 18 G N1 . 31259 1 26 . 1 . 1 2 2 G HO2' H 1 4.504 0.01 . 1 . . . . A 18 G HO2' . 31259 1 27 . 1 . 1 3 3 C H1' H 1 5.492 0.01 . 1 . . . . A 19 C H1' . 31259 1 28 . 1 . 1 3 3 C H3' H 1 4.545 0.12 . 1 . . . . A 19 C H3' . 31259 1 29 . 1 . 1 3 3 C H5 H 1 5.244 0.01 . 1 . . . . A 19 C H5 . 31259 1 30 . 1 . 1 3 3 C H6 H 1 7.672 0.02 . 1 . . . . A 19 C H6 . 31259 1 31 . 1 . 1 3 3 C H41 H 1 8.331 0.00 . . . . . . A 19 C H41 . 31259 1 32 . 1 . 1 3 3 C H42 H 1 6.816 0.03 . . . . . . A 19 C H42 . 31259 1 33 . 1 . 1 3 3 C C1' C 13 91.103 0.00 . 1 . . . . A 19 C C1' . 31259 1 34 . 1 . 1 3 3 C C2' C 13 72.915 0.00 . 1 . . . . A 19 C C2' . 31259 1 35 . 1 . 1 3 3 C C5 C 13 94.750 0.00 . 1 . . . . A 19 C C5 . 31259 1 36 . 1 . 1 3 3 C C6 C 13 137.874 0.00 . 1 . . . . A 19 C C6 . 31259 1 37 . 1 . 1 3 3 C N4 N 15 98.225 0.01 . 1 . . . . A 19 C N4 . 31259 1 38 . 1 . 1 3 3 C HO2' H 1 4.570 0.04 . 1 . . . . A 19 C HO2' . 31259 1 39 . 1 . 1 4 4 A H1' H 1 5.844 0.01 . 1 . . . . A 20 A H1' . 31259 1 40 . 1 . 1 4 4 A H2 H 1 6.853 0.02 . 1 . . . . A 20 A H2 . 31259 1 41 . 1 . 1 4 4 A H3' H 1 4.590 0.00 . 1 . . . . A 20 A H3' . 31259 1 42 . 1 . 1 4 4 A H4' H 1 4.493 0.00 . 1 . . . . A 20 A H4' . 31259 1 43 . 1 . 1 4 4 A H5' H 1 4.266 0.17 . . . . . . A 20 A H5' . 31259 1 44 . 1 . 1 4 4 A H5'' H 1 4.135 0.00 . . . . . . A 20 A H5'' . 31259 1 45 . 1 . 1 4 4 A H8 H 1 7.832 0.01 . 1 . . . . A 20 A H8 . 31259 1 46 . 1 . 1 4 4 A H61 H 1 7.698 0.01 . . . . . . A 20 A H61 . 31259 1 47 . 1 . 1 4 4 A H62 H 1 6.003 0.18 . . . . . . A 20 A H62 . 31259 1 48 . 1 . 1 4 4 A C1' C 13 90.624 0.00 . 1 . . . . A 20 A C1' . 31259 1 49 . 1 . 1 4 4 A C2 C 13 149.637 0.00 . 1 . . . . A 20 A C2 . 31259 1 50 . 1 . 1 4 4 A C2' C 13 72.856 0.00 . 1 . . . . A 20 A C2' . 31259 1 51 . 1 . 1 4 4 A C3' C 13 70.060 0.00 . 1 . . . . A 20 A C3' . 31259 1 52 . 1 . 1 4 4 A C4' C 13 79.369 0.00 . 1 . . . . A 20 A C4' . 31259 1 53 . 1 . 1 4 4 A C5' C 13 62.628 0.03 . 1 . . . . A 20 A C5' . 31259 1 54 . 1 . 1 4 4 A C8 C 13 136.377 0.00 . 1 . . . . A 20 A C8 . 31259 1 55 . 1 . 1 4 4 A HO2' H 1 4.449 0.00 . 1 . . . . A 20 A HO2' . 31259 1 56 . 1 . 1 5 5 G H1 H 1 12.945 0.03 . 1 . . . . A 21 G H1 . 31259 1 57 . 1 . 1 5 5 G H1' H 1 5.680 0.03 . 1 . . . . A 21 G H1' . 31259 1 58 . 1 . 1 5 5 G H3' H 1 4.534 0.00 . 1 . . . . A 21 G H3' . 31259 1 59 . 1 . 1 5 5 G H4' H 1 4.352 0.00 . 1 . . . . A 21 G H4' . 31259 1 60 . 1 . 1 5 5 G H5' H 1 4.224 0.12 . . . . . . A 21 G H5' . 31259 1 61 . 1 . 1 5 5 G H5'' H 1 4.325 0.13 . . . . . . A 21 G H5'' . 31259 1 62 . 1 . 1 5 5 G H8 H 1 7.143 0.00 . 1 . . . . A 21 G H8 . 31259 1 63 . 1 . 1 5 5 G C1' C 13 89.427 0.00 . 1 . . . . A 21 G C1' . 31259 1 64 . 1 . 1 5 5 G C2' C 13 75.336 0.00 . 1 . . . . A 21 G C2' . 31259 1 65 . 1 . 1 5 5 G C3' C 13 74.896 0.00 . 1 . . . . A 21 G C3' . 31259 1 66 . 1 . 1 5 5 G C4' C 13 79.902 0.00 . 1 . . . . A 21 G C4' . 31259 1 67 . 1 . 1 5 5 G C5' C 13 62.654 0.02 . 1 . . . . A 21 G C5' . 31259 1 68 . 1 . 1 5 5 G C8 C 13 132.149 0.00 . 1 . . . . A 21 G C8 . 31259 1 69 . 1 . 1 5 5 G N1 N 15 146.824 0.00 . 1 . . . . A 21 G N1 . 31259 1 70 . 1 . 1 5 5 G HO2' H 1 3.811 0.00 . 1 . . . . A 21 G HO2' . 31259 1 71 . 1 . 1 6 6 AP7 H1' H 1 6.036 0.03 . 1 . . . . A 22 AP7 H1' . 31259 1 72 . 1 . 1 6 6 AP7 H2 H 1 8.341 0.00 . 1 . . . . A 22 AP7 H2 . 31259 1 73 . 1 . 1 6 6 AP7 H3' H 1 4.815 0.01 . 1 . . . . A 22 AP7 H3' . 31259 1 74 . 1 . 1 6 6 AP7 H4' H 1 4.403 0.00 . 1 . . . . A 22 AP7 H4' . 31259 1 75 . 1 . 1 6 6 AP7 H5' H 1 4.131 0.01 . . . . . . A 22 AP7 H5' . 31259 1 76 . 1 . 1 6 6 AP7 H5'' H 1 4.202 0.01 . . . . . . A 22 AP7 H5'' . 31259 1 77 . 1 . 1 6 6 AP7 H8 H 1 8.216 0.00 . 1 . . . . A 22 AP7 H8 . 31259 1 78 . 1 . 1 6 6 AP7 H61 H 1 9.676 0.00 . . . . . . A 22 AP7 H61 . 31259 1 79 . 1 . 1 6 6 AP7 H62 H 1 8.912 0.00 . . . . . . A 22 AP7 H62 . 31259 1 80 . 1 . 1 6 6 AP7 C1' C 13 84.610 0.00 . 1 . . . . A 22 AP7 C1' . 31259 1 81 . 1 . 1 6 6 AP7 C2 C 13 145.500 0.00 . 1 . . . . A 22 AP7 C2 . 31259 1 82 . 1 . 1 6 6 AP7 C2' C 13 71.507 0.00 . 1 . . . . A 22 AP7 C2' . 31259 1 83 . 1 . 1 6 6 AP7 C3' C 13 72.945 0.00 . 1 . . . . A 22 AP7 C3' . 31259 1 84 . 1 . 1 6 6 AP7 C4' C 13 83.193 0.00 . 1 . . . . A 22 AP7 C4' . 31259 1 85 . 1 . 1 6 6 AP7 C5' C 13 64.569 0.01 . 1 . . . . A 22 AP7 C5' . 31259 1 86 . 1 . 1 6 6 AP7 C8 C 13 140.689 0.00 . 1 . . . . A 22 AP7 C8 . 31259 1 87 . 1 . 1 6 6 AP7 N6 N 15 89.364 0.02 . 1 . . . . A 22 AP7 N6 . 31259 1 88 . 1 . 1 6 6 AP7 HO2' H 1 4.688 0.01 . 1 . . . . A 22 AP7 HO2' . 31259 1 89 . 1 . 1 7 7 U H1' H 1 6.045 0.15 . 1 . . . . A 23 U H1' . 31259 1 90 . 1 . 1 7 7 U H3 H 1 11.327 0.00 . 1 . . . . A 23 U H3 . 31259 1 91 . 1 . 1 7 7 U H3' H 1 4.652 0.07 . 1 . . . . A 23 U H3' . 31259 1 92 . 1 . 1 7 7 U H4' H 1 4.468 0.00 . 1 . . . . A 23 U H4' . 31259 1 93 . 1 . 1 7 7 U H5 H 1 5.994 0.01 . 1 . . . . A 23 U H5 . 31259 1 94 . 1 . 1 7 7 U H5' H 1 4.210 0.01 . . . . . . A 23 U H5' . 31259 1 95 . 1 . 1 7 7 U H5'' H 1 4.212 0.00 . . . . . . A 23 U H5'' . 31259 1 96 . 1 . 1 7 7 U H6 H 1 7.943 0.09 . 1 . . . . A 23 U H6 . 31259 1 97 . 1 . 1 7 7 U C1' C 13 87.755 0.00 . 1 . . . . A 23 U C1' . 31259 1 98 . 1 . 1 7 7 U C3' C 13 73.028 2.69 . 1 . . . . A 23 U C3' . 31259 1 99 . 1 . 1 7 7 U C5 C 13 103.068 0.00 . 1 . . . . A 23 U C5 . 31259 1 100 . 1 . 1 7 7 U C5' C 13 65.704 0.00 . 1 . . . . A 23 U C5' . 31259 1 101 . 1 . 1 7 7 U C6 C 13 141.790 0.00 . 1 . . . . A 23 U C6 . 31259 1 102 . 1 . 1 7 7 U N3 N 15 158.128 0.00 . 1 . . . . A 23 U N3 . 31259 1 103 . 1 . 1 7 7 U HO2' H 1 4.530 0.00 . 1 . . . . A 23 U HO2' . 31259 1 104 . 1 . 1 8 8 CH H1' H 1 5.533 0.02 . 1 . . . . A 24 CH H1' . 31259 1 105 . 1 . 1 8 8 CH H3' H 1 4.663 0.01 . 1 . . . . A 24 CH H3' . 31259 1 106 . 1 . 1 8 8 CH H4' H 1 4.427 0.13 . 1 . . . . A 24 CH H4' . 31259 1 107 . 1 . 1 8 8 CH H5 H 1 5.909 0.02 . 1 . . . . A 24 CH H5 . 31259 1 108 . 1 . 1 8 8 CH H5' H 1 3.774 0.06 . . . . . . A 24 CH H5' . 31259 1 109 . 1 . 1 8 8 CH H5'' H 1 3.879 0.05 . . . . . . A 24 CH H5'' . 31259 1 110 . 1 . 1 8 8 CH H6 H 1 7.688 0.02 . 1 . . . . A 24 CH H6 . 31259 1 111 . 1 . 1 8 8 CH H41 H 1 11.609 1.68 . . . . . . A 24 CH H41 . 31259 1 112 . 1 . 1 8 8 CH H42 H 1 9.364 0.01 . . . . . . A 24 CH H42 . 31259 1 113 . 1 . 1 8 8 CH C1' C 13 87.857 0.00 . 1 . . . . A 24 CH C1' . 31259 1 114 . 1 . 1 8 8 CH C2' C 13 74.323 0.00 . 1 . . . . A 24 CH C2' . 31259 1 115 . 1 . 1 8 8 CH C3' C 13 76.973 0.00 . 1 . . . . A 24 CH C3' . 31259 1 116 . 1 . 1 8 8 CH C4' C 13 82.175 0.00 . 1 . . . . A 24 CH C4' . 31259 1 117 . 1 . 1 8 8 CH C5' C 13 66.183 0.01 . 1 . . . . A 24 CH C5' . 31259 1 118 . 1 . 1 8 8 CH C6 C 13 141.951 0.00 . 1 . . . . A 24 CH C6 . 31259 1 119 . 1 . 1 8 8 CH HO2' H 1 4.220 0.10 . 1 . . . . A 24 CH HO2' . 31259 1 120 . 1 . 1 9 9 U H1' H 1 4.202 0.77 . 1 . . . . A 25 U H1' . 31259 1 121 . 1 . 1 9 9 U H3 H 1 10.841 0.00 . 1 . . . . A 25 U H3 . 31259 1 122 . 1 . 1 9 9 U H3' H 1 4.395 0.01 . 1 . . . . A 25 U H3' . 31259 1 123 . 1 . 1 9 9 U H4' H 1 4.402 0.00 . 1 . . . . A 25 U H4' . 31259 1 124 . 1 . 1 9 9 U H5 H 1 6.068 0.05 . 1 . . . . A 25 U H5 . 31259 1 125 . 1 . 1 9 9 U H5' H 1 3.837 0.36 . . . . . . A 25 U H5' . 31259 1 126 . 1 . 1 9 9 U H5'' H 1 3.965 0.20 . . . . . . A 25 U H5'' . 31259 1 127 . 1 . 1 9 9 U H6 H 1 8.075 0.08 . 1 . . . . A 25 U H6 . 31259 1 128 . 1 . 1 9 9 U C1' C 13 84.748 0.00 . 1 . . . . A 25 U C1' . 31259 1 129 . 1 . 1 9 9 U C3' C 13 75.258 0.00 . 1 . . . . A 25 U C3' . 31259 1 130 . 1 . 1 9 9 U C4' C 13 82.748 0.00 . 1 . . . . A 25 U C4' . 31259 1 131 . 1 . 1 9 9 U C5 C 13 101.992 0.00 . 1 . . . . A 25 U C5 . 31259 1 132 . 1 . 1 9 9 U C5' C 13 68.022 0.00 . 1 . . . . A 25 U C5' . 31259 1 133 . 1 . 1 9 9 U C6 C 13 141.282 0.00 . 1 . . . . A 25 U C6 . 31259 1 134 . 1 . 1 9 9 U N3 N 15 159.080 0.00 . 1 . . . . A 25 U N3 . 31259 1 135 . 1 . 1 9 9 U HO2' H 1 4.623 0.05 . 1 . . . . A 25 U HO2' . 31259 1 136 . 1 . 1 10 10 G H1 H 1 12.419 0.75 . 1 . . . . A 26 G H1 . 31259 1 137 . 1 . 1 10 10 G H1' H 1 5.806 0.01 . 1 . . . . A 26 G H1' . 31259 1 138 . 1 . 1 10 10 G H3' H 1 4.843 0.00 . 1 . . . . A 26 G H3' . 31259 1 139 . 1 . 1 10 10 G H4' H 1 4.581 0.00 . 1 . . . . A 26 G H4' . 31259 1 140 . 1 . 1 10 10 G H5' H 1 4.401 0.00 . . . . . . A 26 G H5' . 31259 1 141 . 1 . 1 10 10 G H5'' H 1 4.173 0.00 . . . . . . A 26 G H5'' . 31259 1 142 . 1 . 1 10 10 G H8 H 1 7.829 0.01 . 1 . . . . A 26 G H8 . 31259 1 143 . 1 . 1 10 10 G H21 H 1 8.241 0.01 . . . . . . A 26 G H21 . 31259 1 144 . 1 . 1 10 10 G H22 H 1 6.973 0.01 . . . . . . A 26 G H22 . 31259 1 145 . 1 . 1 10 10 G C1' C 13 91.509 0.00 . 1 . . . . A 26 G C1' . 31259 1 146 . 1 . 1 10 10 G C2' C 13 72.217 0.00 . 1 . . . . A 26 G C2' . 31259 1 147 . 1 . 1 10 10 G C3' C 13 69.586 0.00 . 1 . . . . A 26 G C3' . 31259 1 148 . 1 . 1 10 10 G C8 C 13 135.982 0.00 . 1 . . . . A 26 G C8 . 31259 1 149 . 1 . 1 10 10 G N1 N 15 146.079 0.00 . 1 . . . . A 26 G N1 . 31259 1 150 . 1 . 1 10 10 G N2 N 15 76.946 0.04 . 1 . . . . A 26 G N2 . 31259 1 151 . 1 . 1 10 10 G HO2' H 1 5.075 0.01 . 1 . . . . A 26 G HO2' . 31259 1 152 . 1 . 1 11 11 A H1' H 1 6.180 0.01 . 1 . . . . A 27 A H1' . 31259 1 153 . 1 . 1 11 11 A H2 H 1 7.598 0.02 . 1 . . . . A 27 A H2 . 31259 1 154 . 1 . 1 11 11 A H2' H 1 4.786 0.04 . 1 . . . . A 27 A H2' . 31259 1 155 . 1 . 1 11 11 A H3' H 1 4.801 0.01 . 1 . . . . A 27 A H3' . 31259 1 156 . 1 . 1 11 11 A H4' H 1 4.588 0.01 . 1 . . . . A 27 A H4' . 31259 1 157 . 1 . 1 11 11 A H5' H 1 4.266 0.16 . . . . . . A 27 A H5' . 31259 1 158 . 1 . 1 11 11 A H5'' H 1 4.256 0.23 . . . . . . A 27 A H5'' . 31259 1 159 . 1 . 1 11 11 A H8 H 1 7.838 0.01 . 1 . . . . A 27 A H8 . 31259 1 160 . 1 . 1 11 11 A H61 H 1 9.744 1.27 . . . . . . A 27 A H61 . 31259 1 161 . 1 . 1 11 11 A H62 H 1 8.707 0.58 . . . . . . A 27 A H62 . 31259 1 162 . 1 . 1 11 11 A C1' C 13 90.820 0.00 . 1 . . . . A 27 A C1' . 31259 1 163 . 1 . 1 11 11 A C2 C 13 150.928 0.00 . 1 . . . . A 27 A C2 . 31259 1 164 . 1 . 1 11 11 A C2' C 13 73.404 0.00 . 1 . . . . A 27 A C2' . 31259 1 165 . 1 . 1 11 11 A C3' C 13 69.757 0.00 . 1 . . . . A 27 A C3' . 31259 1 166 . 1 . 1 11 11 A C4' C 13 79.575 0.00 . 1 . . . . A 27 A C4' . 31259 1 167 . 1 . 1 11 11 A C5' C 13 61.484 0.01 . 1 . . . . A 27 A C5' . 31259 1 168 . 1 . 1 11 11 A C8 C 13 136.964 0.00 . 1 . . . . A 27 A C8 . 31259 1 169 . 1 . 1 11 11 A HO2' H 1 6.774 0.01 . 1 . . . . A 27 A HO2' . 31259 1 170 . 1 . 1 12 12 G H1 H 1 13.302 0.02 . 1 . . . . A 28 G H1 . 31259 1 171 . 1 . 1 12 12 G H1' H 1 5.760 0.01 . 1 . . . . A 28 G H1' . 31259 1 172 . 1 . 1 12 12 G H3' H 1 4.290 0.00 . 1 . . . . A 28 G H3' . 31259 1 173 . 1 . 1 12 12 G H4' H 1 4.428 0.01 . 1 . . . . A 28 G H4' . 31259 1 174 . 1 . 1 12 12 G H5' H 1 4.034 0.00 . . . . . . A 28 G H5' . 31259 1 175 . 1 . 1 12 12 G H8 H 1 7.052 0.00 . 1 . . . . A 28 G H8 . 31259 1 176 . 1 . 1 12 12 G H21 H 1 8.213 0.89 . . . . . . A 28 G H21 . 31259 1 177 . 1 . 1 12 12 G H22 H 1 6.217 0.25 . . . . . . A 28 G H22 . 31259 1 178 . 1 . 1 12 12 G C1' C 13 90.268 0.00 . 1 . . . . A 28 G C1' . 31259 1 179 . 1 . 1 12 12 G C2' C 13 72.823 0.00 . 1 . . . . A 28 G C2' . 31259 1 180 . 1 . 1 12 12 G C3' C 13 70.848 0.00 . 1 . . . . A 28 G C3' . 31259 1 181 . 1 . 1 12 12 G C4' C 13 79.198 0.00 . 1 . . . . A 28 G C4' . 31259 1 182 . 1 . 1 12 12 G C8 C 13 132.755 0.00 . 1 . . . . A 28 G C8 . 31259 1 183 . 1 . 1 12 12 G N1 N 15 148.411 0.00 . 1 . . . . A 28 G N1 . 31259 1 184 . 1 . 1 12 12 G N2 N 15 74.533 0.04 . 1 . . . . A 28 G N2 . 31259 1 185 . 1 . 1 12 12 G HO2' H 1 4.513 0.03 . 1 . . . . A 28 G HO2' . 31259 1 186 . 1 . 1 13 13 C H1' H 1 5.534 0.01 . 1 . . . . A 29 C H1' . 31259 1 187 . 1 . 1 13 13 C H3' H 1 4.244 0.09 . 1 . . . . A 29 C H3' . 31259 1 188 . 1 . 1 13 13 C H4' H 1 4.436 0.01 . 1 . . . . A 29 C H4' . 31259 1 189 . 1 . 1 13 13 C H5 H 1 5.233 0.04 . 1 . . . . A 29 C H5 . 31259 1 190 . 1 . 1 13 13 C H5' H 1 4.127 0.17 . . . . . . A 29 C H5' . 31259 1 191 . 1 . 1 13 13 C H5'' H 1 4.406 0.21 . . . . . . A 29 C H5'' . 31259 1 192 . 1 . 1 13 13 C H6 H 1 7.162 0.09 . 1 . . . . A 29 C H6 . 31259 1 193 . 1 . 1 13 13 C H41 H 1 8.645 0.01 . . . . . . A 29 C H41 . 31259 1 194 . 1 . 1 13 13 C H42 H 1 6.896 0.03 . . . . . . A 29 C H42 . 31259 1 195 . 1 . 1 13 13 C C1' C 13 92.062 0.00 . 1 . . . . A 29 C C1' . 31259 1 196 . 1 . 1 13 13 C C2' C 13 73.072 0.00 . 1 . . . . A 29 C C2' . 31259 1 197 . 1 . 1 13 13 C C3' C 13 69.425 0.00 . 1 . . . . A 29 C C3' . 31259 1 198 . 1 . 1 13 13 C C4' C 13 80.660 1.33 . 1 . . . . A 29 C C4' . 31259 1 199 . 1 . 1 13 13 C C5 C 13 94.633 0.00 . 1 . . . . A 29 C C5 . 31259 1 200 . 1 . 1 13 13 C C5' C 13 63.733 0.02 . 1 . . . . A 29 C C5' . 31259 1 201 . 1 . 1 13 13 C C6 C 13 138.567 0.00 . 1 . . . . A 29 C C6 . 31259 1 202 . 1 . 1 13 13 C N4 N 15 100.188 0.02 . 1 . . . . A 29 C N4 . 31259 1 203 . 1 . 1 13 13 C HO2' H 1 4.639 0.05 . 1 . . . . A 29 C HO2' . 31259 1 204 . 1 . 1 14 14 C H1' H 1 5.752 0.00 . 1 . . . . A 30 C H1' . 31259 1 205 . 1 . 1 14 14 C H3' H 1 4.429 0.13 . 1 . . . . A 30 C H3' . 31259 1 206 . 1 . 1 14 14 C H4' H 1 4.382 0.00 . 1 . . . . A 30 C H4' . 31259 1 207 . 1 . 1 14 14 C H5 H 1 5.657 0.01 . 1 . . . . A 30 C H5 . 31259 1 208 . 1 . 1 14 14 C H5' H 1 4.232 0.16 . . . . . . A 30 C H5' . 31259 1 209 . 1 . 1 14 14 C H5'' H 1 4.128 0.08 . . . . . . A 30 C H5'' . 31259 1 210 . 1 . 1 14 14 C H6 H 1 7.871 0.05 . 1 . . . . A 30 C H6 . 31259 1 211 . 1 . 1 14 14 C H41 H 1 8.192 0.01 . . . . . . A 30 C H41 . 31259 1 212 . 1 . 1 14 14 C H42 H 1 7.065 0.02 . . . . . . A 30 C H42 . 31259 1 213 . 1 . 1 14 14 C C1' C 13 90.947 0.00 . 1 . . . . A 30 C C1' . 31259 1 214 . 1 . 1 14 14 C C2' C 13 73.072 0.00 . 1 . . . . A 30 C C2' . 31259 1 215 . 1 . 1 14 14 C C3' C 13 69.992 0.00 . 1 . . . . A 30 C C3' . 31259 1 216 . 1 . 1 14 14 C C5 C 13 96.022 0.00 . 1 . . . . A 30 C C5 . 31259 1 217 . 1 . 1 14 14 C C5' C 13 62.486 0.01 . 1 . . . . A 30 C C5' . 31259 1 218 . 1 . 1 14 14 C C6 C 13 138.333 0.00 . 1 . . . . A 30 C C6 . 31259 1 219 . 1 . 1 14 14 C N4 N 15 96.836 0.00 . 1 . . . . A 30 C N4 . 31259 1 220 . 1 . 1 14 14 C HO2' H 1 4.391 0.07 . 1 . . . . A 30 C HO2' . 31259 1 221 . 1 . 1 15 15 U H1' H 1 5.686 0.22 . 1 . . . . A 31 U H1' . 31259 1 222 . 1 . 1 15 15 U H4' H 1 4.333 0.00 . 1 . . . . A 31 U H4' . 31259 1 223 . 1 . 1 15 15 U H5 H 1 5.712 0.17 . 1 . . . . A 31 U H5 . 31259 1 224 . 1 . 1 15 15 U H5' H 1 3.819 0.19 . . . . . . A 31 U H5' . 31259 1 225 . 1 . 1 15 15 U H6 H 1 7.783 0.25 . 1 . . . . A 31 U H6 . 31259 1 226 . 1 . 1 15 15 U C1' C 13 89.534 0.00 . 1 . . . . A 31 U C1' . 31259 1 227 . 1 . 1 15 15 U C2' C 13 72.940 0.00 . 1 . . . . A 31 U C2' . 31259 1 228 . 1 . 1 15 15 U C4' C 13 79.120 0.00 . 1 . . . . A 31 U C4' . 31259 1 229 . 1 . 1 15 15 U C5 C 13 102.246 0.00 . 1 . . . . A 31 U C5 . 31259 1 230 . 1 . 1 15 15 U C6 C 13 139.815 0.00 . 1 . . . . A 31 U C6 . 31259 1 231 . 1 . 1 15 15 U HO2' H 1 4.122 0.01 . 1 . . . . A 31 U HO2' . 31259 1 232 . 1 . 1 16 16 G H1 H 1 10.874 0.00 . 1 . . . . A 32 G H1 . 31259 1 233 . 1 . 1 16 16 G H1' H 1 5.483 0.01 . 1 . . . . A 32 G H1' . 31259 1 234 . 1 . 1 16 16 G H3' H 1 4.346 0.00 . 1 . . . . A 32 G H3' . 31259 1 235 . 1 . 1 16 16 G H4' H 1 4.145 0.06 . 1 . . . . A 32 G H4' . 31259 1 236 . 1 . 1 16 16 G H5' H 1 3.906 0.01 . . . . . . A 32 G H5' . 31259 1 237 . 1 . 1 16 16 G H5'' H 1 4.052 0.00 . . . . . . A 32 G H5'' . 31259 1 238 . 1 . 1 16 16 G H8 H 1 7.751 0.01 . 1 . . . . A 32 G H8 . 31259 1 239 . 1 . 1 16 16 G H22 H 1 6.355 0.00 . . . . . . A 32 G H22 . 31259 1 240 . 1 . 1 16 16 G C1' C 13 87.207 0.00 . 1 . . . . A 32 G C1' . 31259 1 241 . 1 . 1 16 16 G C4' C 13 82.719 0.00 . 1 . . . . A 32 G C4' . 31259 1 242 . 1 . 1 16 16 G C8 C 13 137.937 0.00 . 1 . . . . A 32 G C8 . 31259 1 243 . 1 . 1 16 16 G N1 N 15 146.287 0.00 . 1 . . . . A 32 G N1 . 31259 1 244 . 1 . 1 16 16 G N2 N 15 72.974 0.00 . 1 . . . . A 32 G N2 . 31259 1 245 . 1 . 1 16 16 G HO2' H 1 4.522 0.00 . 1 . . . . A 32 G HO2' . 31259 1 246 . 1 . 1 17 17 G H1 H 1 10.656 0.00 . 1 . . . . A 33 G H1 . 31259 1 247 . 1 . 1 17 17 G H1' H 1 5.633 0.01 . 1 . . . . A 33 G H1' . 31259 1 248 . 1 . 1 17 17 G H3' H 1 4.659 0.00 . 1 . . . . A 33 G H3' . 31259 1 249 . 1 . 1 17 17 G H4' H 1 4.111 0.01 . 1 . . . . A 33 G H4' . 31259 1 250 . 1 . 1 17 17 G H5' H 1 3.907 0.01 . . . . . . A 33 G H5' . 31259 1 251 . 1 . 1 17 17 G H5'' H 1 4.116 0.00 . . . . . . A 33 G H5'' . 31259 1 252 . 1 . 1 17 17 G H8 H 1 7.749 0.01 . 1 . . . . A 33 G H8 . 31259 1 253 . 1 . 1 17 17 G H22 H 1 6.288 0.00 . . . . . . A 33 G H22 . 31259 1 254 . 1 . 1 17 17 G C1' C 13 87.305 0.00 . 1 . . . . A 33 G C1' . 31259 1 255 . 1 . 1 17 17 G C2' C 13 71.180 0.00 . 1 . . . . A 33 G C2' . 31259 1 256 . 1 . 1 17 17 G C4' C 13 82.328 0.00 . 1 . . . . A 33 G C4' . 31259 1 257 . 1 . 1 17 17 G C5' C 13 64.971 0.00 . 1 . . . . A 33 G C5' . 31259 1 258 . 1 . 1 17 17 G C8 C 13 137.976 0.00 . 1 . . . . A 33 G C8 . 31259 1 259 . 1 . 1 17 17 G N1 N 15 146.336 0.00 . 1 . . . . A 33 G N1 . 31259 1 260 . 1 . 1 17 17 G N2 N 15 73.197 0.00 . 1 . . . . A 33 G N2 . 31259 1 261 . 1 . 1 17 17 G HO2' H 1 4.753 0.01 . 1 . . . . A 33 G HO2' . 31259 1 262 . 1 . 1 18 18 G H1 H 1 12.881 0.91 . 1 . . . . A 34 G H1 . 31259 1 263 . 1 . 1 18 18 G H1' H 1 5.843 0.02 . 1 . . . . A 34 G H1' . 31259 1 264 . 1 . 1 18 18 G H3' H 1 4.842 0.00 . 1 . . . . A 34 G H3' . 31259 1 265 . 1 . 1 18 18 G H4' H 1 4.548 0.17 . 1 . . . . A 34 G H4' . 31259 1 266 . 1 . 1 18 18 G H5' H 1 4.226 0.00 . . . . . . A 34 G H5' . 31259 1 267 . 1 . 1 18 18 G H5'' H 1 4.089 0.00 . . . . . . A 34 G H5'' . 31259 1 268 . 1 . 1 18 18 G H8 H 1 8.091 0.01 . 1 . . . . A 34 G H8 . 31259 1 269 . 1 . 1 18 18 G C1' C 13 89.945 0.00 . 1 . . . . A 34 G C1' . 31259 1 270 . 1 . 1 18 18 G C2' C 13 71.473 0.00 . 1 . . . . A 34 G C2' . 31259 1 271 . 1 . 1 18 18 G C3' C 13 75.326 0.00 . 1 . . . . A 34 G C3' . 31259 1 272 . 1 . 1 18 18 G C8 C 13 136.823 0.00 . 1 . . . . A 34 G C8 . 31259 1 273 . 1 . 1 18 18 G N1 N 15 144.138 0.00 . 1 . . . . A 34 G N1 . 31259 1 274 . 1 . 1 18 18 G HO2' H 1 4.964 0.00 . 1 . . . . A 34 G HO2' . 31259 1 275 . 1 . 1 19 19 A H1' H 1 5.970 0.02 . 1 . . . . A 35 A H1' . 31259 1 276 . 1 . 1 19 19 A H2 H 1 8.339 0.00 . 1 . . . . A 35 A H2 . 31259 1 277 . 1 . 1 19 19 A H3' H 1 4.898 0.00 . 1 . . . . A 35 A H3' . 31259 1 278 . 1 . 1 19 19 A H4' H 1 4.631 0.00 . 1 . . . . A 35 A H4' . 31259 1 279 . 1 . 1 19 19 A H5' H 1 4.471 0.00 . . . . . . A 35 A H5' . 31259 1 280 . 1 . 1 19 19 A H5'' H 1 4.290 0.00 . . . . . . A 35 A H5'' . 31259 1 281 . 1 . 1 19 19 A H61 H 1 8.646 0.00 . . . . . . A 35 A H61 . 31259 1 282 . 1 . 1 19 19 A C1' C 13 89.295 0.00 . 1 . . . . A 35 A C1' . 31259 1 283 . 1 . 1 19 19 A C3' C 13 73.121 0.00 . 1 . . . . A 35 A C3' . 31259 1 284 . 1 . 1 19 19 A C4' C 13 81.687 0.00 . 1 . . . . A 35 A C4' . 31259 1 285 . 1 . 1 19 19 A C5' C 13 66.130 0.01 . 1 . . . . A 35 A C5' . 31259 1 286 . 1 . 1 19 19 A HO2' H 1 4.838 0.03 . 1 . . . . A 35 A HO2' . 31259 1 287 . 1 . 1 20 20 G H1 H 1 13.639 0.02 . 1 . . . . A 36 G H1 . 31259 1 288 . 1 . 1 20 20 G H1' H 1 5.645 0.12 . 1 . . . . A 36 G H1' . 31259 1 289 . 1 . 1 20 20 G H3' H 1 4.478 0.00 . 1 . . . . A 36 G H3' . 31259 1 290 . 1 . 1 20 20 G H4' H 1 4.387 0.00 . 1 . . . . A 36 G H4' . 31259 1 291 . 1 . 1 20 20 G H8 H 1 7.168 0.97 . 1 . . . . A 36 G H8 . 31259 1 292 . 1 . 1 20 20 G H21 H 1 9.237 0.24 . . . . . . A 36 G H21 . 31259 1 293 . 1 . 1 20 20 G H22 H 1 6.459 0.00 . . . . . . A 36 G H22 . 31259 1 294 . 1 . 1 20 20 G C1' C 13 90.507 0.00 . 1 . . . . A 36 G C1' . 31259 1 295 . 1 . 1 20 20 G C2' C 13 72.921 0.00 . 1 . . . . A 36 G C2' . 31259 1 296 . 1 . 1 20 20 G C8 C 13 134.085 0.00 . 1 . . . . A 36 G C8 . 31259 1 297 . 1 . 1 20 20 G N1 N 15 147.752 0.00 . 1 . . . . A 36 G N1 . 31259 1 298 . 1 . 1 20 20 G HO2' H 1 4.622 0.02 . 1 . . . . A 36 G HO2' . 31259 1 299 . 1 . 1 21 21 C H1' H 1 5.516 0.01 . 1 . . . . A 37 C H1' . 31259 1 300 . 1 . 1 21 21 C H2' H 1 4.457 0.02 . 1 . . . . A 37 C H2' . 31259 1 301 . 1 . 1 21 21 C H3' H 1 4.429 0.12 . 1 . . . . A 37 C H3' . 31259 1 302 . 1 . 1 21 21 C H4' H 1 4.317 0.12 . 1 . . . . A 37 C H4' . 31259 1 303 . 1 . 1 21 21 C H5 H 1 5.405 0.01 . 1 . . . . A 37 C H5 . 31259 1 304 . 1 . 1 21 21 C H5' H 1 4.136 0.18 . . . . . . A 37 C H5' . 31259 1 305 . 1 . 1 21 21 C H5'' H 1 4.233 0.21 . . . . . . A 37 C H5'' . 31259 1 306 . 1 . 1 21 21 C H6 H 1 7.186 0.32 . 1 . . . . A 37 C H6 . 31259 1 307 . 1 . 1 21 21 C H41 H 1 9.008 0.00 . . . . . . A 37 C H41 . 31259 1 308 . 1 . 1 21 21 C H42 H 1 6.937 0.01 . . . . . . A 37 C H42 . 31259 1 309 . 1 . 1 21 21 C C1' C 13 92.560 0.00 . 1 . . . . A 37 C C1' . 31259 1 310 . 1 . 1 21 21 C C2' C 13 72.896 0.00 . 1 . . . . A 37 C C2' . 31259 1 311 . 1 . 1 21 21 C C3' C 13 70.725 0.00 . 1 . . . . A 37 C C3' . 31259 1 312 . 1 . 1 21 21 C C4' C 13 79.545 0.00 . 1 . . . . A 37 C C4' . 31259 1 313 . 1 . 1 21 21 C C5 C 13 95.014 0.00 . 1 . . . . A 37 C C5 . 31259 1 314 . 1 . 1 21 21 C C5' C 13 62.380 0.12 . 1 . . . . A 37 C C5' . 31259 1 315 . 1 . 1 21 21 C C6 C 13 138.059 0.00 . 1 . . . . A 37 C C6 . 31259 1 316 . 1 . 1 21 21 C N4 N 15 98.294 0.02 . 1 . . . . A 37 C N4 . 31259 1 317 . 1 . 1 21 21 C HO2' H 1 6.732 0.01 . 1 . . . . A 37 C HO2' . 31259 1 318 . 1 . 1 22 22 U H1' H 1 5.575 0.00 . 1 . . . . A 38 U H1' . 31259 1 319 . 1 . 1 22 22 U H3 H 1 14.139 0.01 . 1 . . . . A 38 U H3 . 31259 1 320 . 1 . 1 22 22 U H3' H 1 4.622 0.01 . 1 . . . . A 38 U H3' . 31259 1 321 . 1 . 1 22 22 U H4' H 1 4.485 0.00 . 1 . . . . A 38 U H4' . 31259 1 322 . 1 . 1 22 22 U H5 H 1 5.466 0.03 . 1 . . . . A 38 U H5 . 31259 1 323 . 1 . 1 22 22 U H5' H 1 4.118 0.01 . . . . . . A 38 U H5' . 31259 1 324 . 1 . 1 22 22 U H6 H 1 7.982 0.00 . 1 . . . . A 38 U H6 . 31259 1 325 . 1 . 1 22 22 U C1' C 13 91.451 0.00 . 1 . . . . A 38 U C1' . 31259 1 326 . 1 . 1 22 22 U C2' C 13 75.287 0.00 . 1 . . . . A 38 U C2' . 31259 1 327 . 1 . 1 22 22 U C3' C 13 70.007 0.00 . 1 . . . . A 38 U C3' . 31259 1 328 . 1 . 1 22 22 U C5 C 13 100.799 0.00 . 1 . . . . A 38 U C5 . 31259 1 329 . 1 . 1 22 22 U C5' C 13 65.958 0.00 . 1 . . . . A 38 U C5' . 31259 1 330 . 1 . 1 22 22 U C6 C 13 139.678 0.00 . 1 . . . . A 38 U C6 . 31259 1 331 . 1 . 1 22 22 U N3 N 15 163.183 0.00 . 1 . . . . A 38 U N3 . 31259 1 332 . 1 . 1 22 22 U HO2' H 1 4.397 0.03 . 1 . . . . A 38 U HO2' . 31259 1 333 . 1 . 1 23 23 C H1' H 1 5.714 0.02 . 1 . . . . A 39 C H1' . 31259 1 334 . 1 . 1 23 23 C H3' H 1 4.475 0.01 . 1 . . . . A 39 C H3' . 31259 1 335 . 1 . 1 23 23 C H4' H 1 4.389 0.00 . 1 . . . . A 39 C H4' . 31259 1 336 . 1 . 1 23 23 C H5 H 1 5.645 0.02 . 1 . . . . A 39 C H5 . 31259 1 337 . 1 . 1 23 23 C H5' H 1 4.165 0.01 . . . . . . A 39 C H5' . 31259 1 338 . 1 . 1 23 23 C H5'' H 1 4.175 0.00 . . . . . . A 39 C H5'' . 31259 1 339 . 1 . 1 23 23 C H6 H 1 8.124 0.09 . 1 . . . . A 39 C H6 . 31259 1 340 . 1 . 1 23 23 C H41 H 1 8.492 0.05 . . . . . . A 39 C H41 . 31259 1 341 . 1 . 1 23 23 C H42 H 1 7.116 0.08 . . . . . . A 39 C H42 . 31259 1 342 . 1 . 1 23 23 C C1' C 13 90.898 0.00 . 1 . . . . A 39 C C1' . 31259 1 343 . 1 . 1 23 23 C C2' C 13 73.228 0.00 . 1 . . . . A 39 C C2' . 31259 1 344 . 1 . 1 23 23 C C3' C 13 69.405 0.00 . 1 . . . . A 39 C C3' . 31259 1 345 . 1 . 1 23 23 C C5 C 13 94.672 0.00 . 1 . . . . A 39 C C5 . 31259 1 346 . 1 . 1 23 23 C C5' C 13 62.859 0.00 . 1 . . . . A 39 C C5' . 31259 1 347 . 1 . 1 23 23 C C6 C 13 139.946 0.00 . 1 . . . . A 39 C C6 . 31259 1 348 . 1 . 1 23 23 C N4 N 15 98.594 0.04 . 1 . . . . A 39 C N4 . 31259 1 349 . 1 . 1 23 23 C HO2' H 1 4.620 0.02 . 1 . . . . A 39 C HO2' . 31259 1 350 . 1 . 1 24 24 U H1' H 1 5.408 0.02 . 1 . . . . A 40 U H1' . 31259 1 351 . 1 . 1 24 24 U H3' H 1 4.460 0.00 . 1 . . . . A 40 U H3' . 31259 1 352 . 1 . 1 24 24 U H4' H 1 4.260 0.00 . 1 . . . . A 40 U H4' . 31259 1 353 . 1 . 1 24 24 U H5 H 1 5.658 0.03 . 1 . . . . A 40 U H5 . 31259 1 354 . 1 . 1 24 24 U H6 H 1 7.596 0.01 . 1 . . . . A 40 U H6 . 31259 1 355 . 1 . 1 24 24 U C1' C 13 91.803 0.00 . 1 . . . . A 40 U C1' . 31259 1 356 . 1 . 1 24 24 U C2' C 13 72.451 0.00 . 1 . . . . A 40 U C2' . 31259 1 357 . 1 . 1 24 24 U C5 C 13 102.148 0.00 . 1 . . . . A 40 U C5 . 31259 1 358 . 1 . 1 24 24 U HO2' H 1 4.423 0.01 . 1 . . . . A 40 U HO2' . 31259 1 359 . 1 . 1 25 25 C H1' H 1 4.828 0.01 . 1 . . . . A 41 C H1' . 31259 1 360 . 1 . 1 25 25 C H3' H 1 4.472 0.00 . 1 . . . . A 41 C H3' . 31259 1 361 . 1 . 1 25 25 C H4' H 1 4.316 0.00 . 1 . . . . A 41 C H4' . 31259 1 362 . 1 . 1 25 25 C H5 H 1 5.697 0.02 . 1 . . . . A 41 C H5 . 31259 1 363 . 1 . 1 25 25 C H5' H 1 4.052 0.00 . . . . . . A 41 C H5' . 31259 1 364 . 1 . 1 25 25 C H6 H 1 7.859 0.01 . 1 . . . . A 41 C H6 . 31259 1 365 . 1 . 1 25 25 C H41 H 1 8.224 0.08 . . . . . . A 41 C H41 . 31259 1 366 . 1 . 1 25 25 C H42 H 1 6.885 0.00 . . . . . . A 41 C H42 . 31259 1 367 . 1 . 1 25 25 C C1' C 13 91.817 0.00 . 1 . . . . A 41 C C1' . 31259 1 368 . 1 . 1 25 25 C C2' C 13 72.515 0.00 . 1 . . . . A 41 C C2' . 31259 1 369 . 1 . 1 25 25 C C3' C 13 69.532 0.00 . 1 . . . . A 41 C C3' . 31259 1 370 . 1 . 1 25 25 C C4' C 13 79.496 0.00 . 1 . . . . A 41 C C4' . 31259 1 371 . 1 . 1 25 25 C C5 C 13 95.963 0.00 . 1 . . . . A 41 C C5 . 31259 1 372 . 1 . 1 25 25 C C6 C 13 138.763 0.00 . 1 . . . . A 41 C C6 . 31259 1 373 . 1 . 1 25 25 C N4 N 15 99.403 0.00 . 1 . . . . A 41 C N4 . 31259 1 374 . 1 . 1 25 25 C HO2' H 1 3.979 0.03 . 1 . . . . A 41 C HO2' . 31259 1 375 . 1 . 1 26 26 U H1' H 1 5.356 0.00 . 1 . . . . A 42 U H1' . 31259 1 376 . 1 . 1 26 26 U H3 H 1 13.741 0.01 . 1 . . . . A 42 U H3 . 31259 1 377 . 1 . 1 26 26 U H3' H 1 4.587 0.00 . 1 . . . . A 42 U H3' . 31259 1 378 . 1 . 1 26 26 U H4' H 1 4.330 0.00 . 1 . . . . A 42 U H4' . 31259 1 379 . 1 . 1 26 26 U H5 H 1 5.483 0.02 . 1 . . . . A 42 U H5 . 31259 1 380 . 1 . 1 26 26 U H5' H 1 4.051 0.00 . . . . . . A 42 U H5' . 31259 1 381 . 1 . 1 26 26 U H6 H 1 7.908 0.01 . 1 . . . . A 42 U H6 . 31259 1 382 . 1 . 1 26 26 U C1' C 13 90.375 0.00 . 1 . . . . A 42 U C1' . 31259 1 383 . 1 . 1 26 26 U C5 C 13 100.564 0.00 . 1 . . . . A 42 U C5 . 31259 1 384 . 1 . 1 26 26 U C6 C 13 139.189 0.00 . 1 . . . . A 42 U C6 . 31259 1 385 . 1 . 1 26 26 U N3 N 15 161.888 0.00 . 1 . . . . A 42 U N3 . 31259 1 386 . 1 . 1 26 26 U HO2' H 1 4.426 0.00 . 1 . . . . A 42 U HO2' . 31259 1 387 . 1 . 1 27 27 G H1 H 1 12.453 0.01 . 1 . . . . A 43 G H1 . 31259 1 388 . 1 . 1 27 27 G H1' H 1 5.727 0.02 . 1 . . . . A 43 G H1' . 31259 1 389 . 1 . 1 27 27 G H3' H 1 4.599 0.00 . 1 . . . . A 43 G H3' . 31259 1 390 . 1 . 1 27 27 G H4' H 1 4.498 0.00 . 1 . . . . A 43 G H4' . 31259 1 391 . 1 . 1 27 27 G H5' H 1 4.043 0.00 . . . . . . A 43 G H5' . 31259 1 392 . 1 . 1 27 27 G H5'' H 1 4.101 0.00 . . . . . . A 43 G H5'' . 31259 1 393 . 1 . 1 27 27 G H8 H 1 7.688 0.02 . 1 . . . . A 43 G H8 . 31259 1 394 . 1 . 1 27 27 G H22 H 1 6.004 0.01 . . . . . . A 43 G H22 . 31259 1 395 . 1 . 1 27 27 G C1' C 13 90.052 0.00 . 1 . . . . A 43 G C1' . 31259 1 396 . 1 . 1 27 27 G C8 C 13 134.358 0.00 . 1 . . . . A 43 G C8 . 31259 1 397 . 1 . 1 27 27 G N1 N 15 147.275 0.00 . 1 . . . . A 43 G N1 . 31259 1 398 . 1 . 1 27 27 G HO2' H 1 4.400 0.00 . 1 . . . . A 43 G HO2' . 31259 1 399 . 1 . 1 28 28 C H1' H 1 5.438 0.01 . 1 . . . . A 44 C H1' . 31259 1 400 . 1 . 1 28 28 C H2' H 1 4.200 0.01 . 1 . . . . A 44 C H2' . 31259 1 401 . 1 . 1 28 28 C H3' H 1 4.519 0.00 . 1 . . . . A 44 C H3' . 31259 1 402 . 1 . 1 28 28 C H4' H 1 4.585 0.10 . 1 . . . . A 44 C H4' . 31259 1 403 . 1 . 1 28 28 C H5 H 1 5.196 0.01 . 1 . . . . A 44 C H5 . 31259 1 404 . 1 . 1 28 28 C H5' H 1 4.037 0.01 . . . . . . A 44 C H5' . 31259 1 405 . 1 . 1 28 28 C H5'' H 1 4.397 0.00 . . . . . . A 44 C H5'' . 31259 1 406 . 1 . 1 28 28 C H6 H 1 7.673 0.01 . 1 . . . . A 44 C H6 . 31259 1 407 . 1 . 1 28 28 C H41 H 1 8.464 0.02 . . . . . . A 44 C H41 . 31259 1 408 . 1 . 1 28 28 C H42 H 1 6.771 0.03 . . . . . . A 44 C H42 . 31259 1 409 . 1 . 1 28 28 C C1' C 13 91.475 0.00 . 1 . . . . A 44 C C1' . 31259 1 410 . 1 . 1 28 28 C C2' C 13 73.061 0.00 . 1 . . . . A 44 C C2' . 31259 1 411 . 1 . 1 28 28 C C5 C 13 94.134 0.00 . 1 . . . . A 44 C C5 . 31259 1 412 . 1 . 1 28 28 C C6 C 13 139.028 0.00 . 1 . . . . A 44 C C6 . 31259 1 413 . 1 . 1 28 28 C N4 N 15 99.326 0.02 . 1 . . . . A 44 C N4 . 31259 1 414 . 1 . 1 28 28 C HO2' H 1 6.792 0.00 . 1 . . . . A 44 C HO2' . 31259 1 415 . 1 . 1 29 29 C H1' H 1 5.695 0.02 . 1 . . . . A 45 C H1' . 31259 1 416 . 1 . 1 29 29 C H3' H 1 4.452 0.00 . 1 . . . . A 45 C H3' . 31259 1 417 . 1 . 1 29 29 C H4' H 1 4.144 0.01 . 1 . . . . A 45 C H4' . 31259 1 418 . 1 . 1 29 29 C H5 H 1 5.469 0.02 . 1 . . . . A 45 C H5 . 31259 1 419 . 1 . 1 29 29 C H5' H 1 4.012 0.00 . . . . . . A 45 C H5' . 31259 1 420 . 1 . 1 29 29 C H5'' H 1 4.136 0.00 . . . . . . A 45 C H5'' . 31259 1 421 . 1 . 1 29 29 C H6 H 1 7.643 0.02 . 1 . . . . A 45 C H6 . 31259 1 422 . 1 . 1 29 29 C H41 H 1 8.373 0.01 . . . . . . A 45 C H41 . 31259 1 423 . 1 . 1 29 29 C H42 H 1 7.004 0.01 . . . . . . A 45 C H42 . 31259 1 424 . 1 . 1 29 29 C C1' C 13 90.301 0.00 . 1 . . . . A 45 C C1' . 31259 1 425 . 1 . 1 29 29 C C2' C 13 74.940 0.00 . 1 . . . . A 45 C C2' . 31259 1 426 . 1 . 1 29 29 C C4' C 13 74.020 . . 1 . . . . A 45 C C4' . 31259 1 427 . 1 . 1 29 29 C C5 C 13 95.141 0.00 . 1 . . . . A 45 C C5 . 31259 1 428 . 1 . 1 29 29 C C6 C 13 139.623 0.00 . 1 . . . . A 45 C C6 . 31259 1 429 . 1 . 1 29 29 C N4 N 15 97.387 0.00 . 1 . . . . A 45 C N4 . 31259 1 430 . 1 . 1 29 29 C HO2' H 1 3.961 0.02 . 1 . . . . A 45 C HO2' . 31259 1 431 . 2 . 2 1 1 LQQ H011 H 1 2.651 0.00 . 1 . . . . A 101 LQQ H011 . 31259 1 432 . 2 . 2 1 1 LQQ H012 H 1 2.651 0.02 . 1 . . . . A 101 LQQ H012 . 31259 1 433 . 2 . 2 1 1 LQQ H013 H 1 2.651 0.00 . 1 . . . . A 101 LQQ H013 . 31259 1 434 . 2 . 2 1 1 LQQ H04 H 1 9.544 0.02 . 1 . . . . A 101 LQQ H04 . 31259 1 435 . 2 . 2 1 1 LQQ H051 H 1 1.790 0.00 . 1 . . . . A 101 LQQ H051 . 31259 1 436 . 2 . 2 1 1 LQQ H052 H 1 1.790 0.02 . 1 . . . . A 101 LQQ H052 . 31259 1 437 . 2 . 2 1 1 LQQ H053 H 1 1.790 0.00 . 1 . . . . A 101 LQQ H053 . 31259 1 438 . 2 . 2 1 1 LQQ H07 H 1 8.643 0.00 . 1 . . . . A 101 LQQ H07 . 31259 1 439 . 2 . 2 1 1 LQQ H1 H 1 8.193 0.02 . 1 . . . . A 101 LQQ H1 . 31259 1 440 . 2 . 2 1 1 LQQ H10 H 1 5.552 0.02 . 1 . . . . A 101 LQQ H10 . 31259 1 441 . 2 . 2 1 1 LQQ H111 H 1 2.312 0.02 . . . . . . A 101 LQQ H111 . 31259 1 442 . 2 . 2 1 1 LQQ H112 H 1 2.442 0.00 . . . . . . A 101 LQQ H112 . 31259 1 443 . 2 . 2 1 1 LQQ H121 H 1 1.657 0.02 . . . . . . A 101 LQQ H121 . 31259 1 444 . 2 . 2 1 1 LQQ H122 H 1 1.659 0.00 . . . . . . A 101 LQQ H122 . 31259 1 445 . 2 . 2 1 1 LQQ H131 H 1 2.077 0.02 . . . . . . A 101 LQQ H131 . 31259 1 446 . 2 . 2 1 1 LQQ H132 H 1 2.079 0.00 . . . . . . A 101 LQQ H132 . 31259 1 447 . 2 . 2 1 1 LQQ H141 H 1 2.312 0.02 . . . . . . A 101 LQQ H141 . 31259 1 448 . 2 . 2 1 1 LQQ H142 H 1 2.311 0.00 . . . . . . A 101 LQQ H142 . 31259 1 449 . 2 . 2 1 1 LQQ H17 H 1 7.668 0.00 . 1 . . . . A 101 LQQ H17 . 31259 1 450 . 2 . 2 1 1 LQQ H19 H 1 5.915 0.02 . 1 . . . . A 101 LQQ H19 . 31259 1 451 . 2 . 2 1 1 LQQ H20 H 1 7.224 0.00 . 1 . . . . A 101 LQQ H20 . 31259 1 452 . 2 . 2 1 1 LQQ H211 H 1 3.112 0.02 . . . . . . A 101 LQQ H211 . 31259 1 453 . 2 . 2 1 1 LQQ H212 H 1 3.112 0.00 . . . . . . A 101 LQQ H212 . 31259 1 454 . 2 . 2 1 1 LQQ H221 H 1 3.473 0.02 . . . . . . A 101 LQQ H221 . 31259 1 455 . 2 . 2 1 1 LQQ H222 H 1 3.473 0.00 . . . . . . A 101 LQQ H222 . 31259 1 456 . 2 . 2 1 1 LQQ H231 H 1 3.473 0.02 . . . . . . A 101 LQQ H231 . 31259 1 457 . 2 . 2 1 1 LQQ H232 H 1 3.473 0.00 . . . . . . A 101 LQQ H232 . 31259 1 458 . 2 . 2 1 1 LQQ H241 H 1 3.112 0.02 . . . . . . A 101 LQQ H241 . 31259 1 459 . 2 . 2 1 1 LQQ H242 H 1 3.112 0.00 . . . . . . A 101 LQQ H242 . 31259 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 31259 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details 'version 3.6.4' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; G17H1'-H8 5.690 8.109 G17H1'-G18H8 5.686 7.662 G17H2'-H1' 4.858 5.689 G17H2'-H2' 4.856 4.861 G17H2'-H8 4.858 8.110 G17H2'-G18H1' 4.858 5.853 G17H2'-G18H8 4.860 7.661 G17H3'-H1' 4.762 5.688 G17H3'-H2' 4.764 4.863 G17H3'-H8 4.768 8.109 G17H3'-G18H8 4.768 7.661 G17H4'-H1' 4.523 5.692 G17H4'-H2' 4.634 4.878 G17H4'-H8 4.524 8.110 G17H4'-G18H8 4.524 7.659 G17H5'-H1' 4.294 5.691 G17H5'-H8 4.296 8.110 G17H5'-G18H8 4.295 7.661 G17H5''-H1' 4.462 5.692 G17H5''-H1' 4.463 8.112 G17H8-G18H8 8.109 7.660 G18H1'-H1' 5.851 5.850 G18H1'-H8 5.851 7.660 G18H1'-C19H6 5.851 7.687 G18H2'-H1' 4.500 5.851 G18H2'-H8 4.496 7.657 G18H2'-C19H1' 4.503 5.486 G18H2'-C19H5 4.495 5.239 G18H2'-C19H6 4.499 7.690 G18H3'-H1' 4.753 5.850 G18H3'-H8 4.753 7.662 G18H4'-H1' 4.658 5.851 G18H4'-H8 4.659 7.683 G18H4'-C19H6 4.660 7.679 G18H5'-H1' 4.104 5.852 G18H5'-C19H6 4.117 7.683 G18H5''-H1' 4.219 5.852 G18H5''-H8 4.219 7.662 G18H8-G17H8 7.660 8.109 C19H1'-G18H1' 5.490 5.849 C19H1'-H1' 5.487 5.490 C19H1'-H6 5.490 7.686 C19H1'-A20H8 5.486 7.818 C19H2'-H1' 4.544 5.488 C19H2'-H5 4.541 5.235 C19H2'-H6 4.544 7.683 C19H2'-A20H1' 4.542 5.842 C19H2'-A20H2 4.654 6.859 C19H2'-A20H8 4.547 7.825 C19H3'-H1' 4.660 5.486 C19H3'-H1' 4.431 5.486 C19H3'-H6 4.429 7.680 C19H3'-H6 4.660 7.681 C19H5-G18H1' 5.239 5.850 C19H5-H1' 5.234 5.486 C19H5-H6 5.241 7.685 C19H5-A20H8 5.242 7.824 C19H6-A20H8 7.686 7.819 A20H1'-H1' 5.840 5.837 A20H1'-H2 5.840 6.860 A20H1'-H8 5.839 7.821 A20H1'-G21H8 5.841 7.142 A20H2-G21H8 6.862 7.141 A20H2'-H1' 4.451 5.839 A20H2'-H2 4.447 6.863 A20H2'-H8 4.448 7.821 A20H2'-G21H1' 4.451 5.667 A20H2'-G21H8 4.451 7.144 A20H3'-H1' 4.592 5.841 A20H3'-H2 4.593 6.863 A20H3'-H8 4.594 7.822 A20H3'-G21H8 4.592 7.143 A20H4'-H1' 4.492 5.843 A20H4'-H8 4.493 7.817 A20H5'-H1' 4.145 5.841 A20H5'-H8 4.142 7.821 G21H1'-A20H2 5.669 6.861 G21H1'-H1' 5.665 5.667 G21H1'-H8 5.669 7.143 G21H2'-A20H2 3.813 6.864 G21H2'-H1' 3.812 5.668 G21H2'-H8 3.812 7.143 G21H2'-A22H1' 3.814 6.050 G21H3'-A20H2 4.533 6.864 G21H3'-H1' 4.532 5.669 G21H3'-H2' 4.534 3.809 G21H3'-H8 4.533 7.142 G21H4'-A20H2 4.353 6.863 G21H4'-H1' 4.354 5.670 G21H4'-H2' 4.352 3.809 G21H4'-H8 4.354 7.144 G21H5'-H1' 4.129 5.672 G21H5'-H2' 4.135 3.806 G21H5'-H8 4.194 7.142 G21H5''-H1' 4.451 5.667 G21H5''-H1' 4.193 5.667 G21H5''-H2' 4.206 3.808 G21H5''-H8 4.448 7.142 G21H8-A20H2 7.141 6.862 G21H8-A20H8 7.142 7.820 A22H1'-G21H2' 6.050 3.814 A22H1'-G21H2' 6.050 3.814 A22H1'-H1' 6.048 6.046 A22H1'-H1' 5.952 5.951 A22H1'-H2 6.050 8.345 A22H1'-H8 6.051 8.219 A22H2'-H1' 4.689 6.048 A22H2'-H8 4.696 8.214 A22H2'-U23H5 4.688 5.990 A22H3'-H1' 4.818 6.051 A22H3'-H8 4.818 8.214 A22H3'-U23H5 4.820 5.991 A22H3'-U23H6 4.819 7.966 A22H4'-H1' 4.406 6.049 A22H4'-H8 4.404 8.219 A22H5'-H1' 4.138 6.050 A22H5''-H1' 4.207 6.050 A22H5''-H8 4.204 8.217 U23H1'-H1' 6.088 6.088 U23H1'-H6 6.088 7.964 U23H2'-H1' 4.532 6.086 U23H2'-H5 4.530 5.991 U23H2'-H6 4.528 7.964 U23H3'-H1' 4.687 6.085 U23H3'-H5 4.689 5.992 U23H3'-H6 4.685 7.965 U23H4'-H1' 4.471 6.085 U23H4'-H6 4.465 7.963 U23H5-H6 5.993 7.963 U23H5'-H1' 4.202 6.086 U23H5'-H5 4.208 5.994 U23H5'-H6 4.212 7.965 U23H5''-H1' 4.211 6.087 U23H5''-H6 4.213 7.962 U23H6-H1' 7.633 5.564 C24H1'-H1' 5.550 5.552 C24H1'-H6 5.525 7.693 C24H1'-U25H5 5.520 6.047 C24H1'-U25H6 5.526 8.066 C24H2'-H6 4.120 7.687 C24H3'-H1' 4.663 5.520 C24H3'-H5 4.660 5.926 C24H3'-H5' 4.674 3.749 C24H3'-H5'' 4.669 3.901 C24H3'-H6 4.660 7.682 C24H4'-H1' 4.364 5.519 C24H4'-H5 4.364 5.924 C24H4'-H6 4.365 7.692 C24H5-H6 5.924 7.689 C24H5'-H1' 3.753 5.517 C24H5'-H4' 3.750 4.360 C24H5'-H5'' 3.750 3.899 C24H5'-H6 3.750 7.689 C24H5''-H1' 3.903 5.521 C24H5''-H5' 3.907 3.750 C24H5''-H6 3.906 7.689 U25H1'-A22H2 3.880 8.342 U25H1'-H1' 3.886 3.893 U25H1'-H5 3.889 6.047 U25H1'-H6 3.883 8.060 U25H2'-H5 4.645 6.047 U25H2'-H5' 4.646 3.538 U25H2'-H5'' 4.650 4.010 U25H2'-H6 4.644 8.060 U25H2'-G26H8 4.528 7.822 U25H3'-H5 4.403 6.048 U25H3'-H6 4.393 8.062 U25H5-H5 5.997 5.994 U25H5-H6 6.049 8.062 U25H5'-H1' 4.212 6.087 U25H5'-H3' 3.544 4.389 U25H5'-H5'' 3.544 4.010 U25H5'-H6 3.543 8.060 U25H5''-H5 4.011 6.046 U25H5''-H6 4.012 8.059 U25H6-H5' 7.963 4.465 U25H6-H5'' 7.963 4.209 G26H1'-H1' 5.811 5.808 G26H1'-H8 5.797 7.817 G26H1'-A27H1' 5.811 6.168 G26H1'-A27H8 5.799 7.833 G26H2'-H1' 5.072 5.808 G26H2'-H2' 5.073 5.075 G26H2'-H8 5.072 7.831 G26H2'-A27H1' 5.075 6.169 G26H2'-A27H8 5.071 7.831 G26H3'-H1' 4.839 5.808 G26H3'-H2' 4.843 5.072 G26H3'-A27H8 4.842 7.832 G26H4'-H1' 4.582 5.811 G26H4'-H2' 4.581 5.071 G26H4'-H2' 4.580 5.071 G26H5'-H2' 4.401 5.075 G26H5''-H2' 4.173 5.071 G26H8-A22H2 7.825 8.344 G26H8-H8 7.829 7.830 A27H1'-H1' 6.171 6.170 A27H1'-H2 6.167 7.584 A27H1'-H8 6.170 7.834 A27H1'-G28H8 6.167 7.052 A27H2'-H1' 4.765 6.169 A27H2'-H2 4.770 7.586 A27H2'-H8 4.769 7.832 A27H2'-G28H1' 4.767 5.770 A27H2'-G28H8 4.770 7.051 A27H3'-H1' 4.807 6.170 A27H3'-H8 4.807 7.833 A27H3'-G28H8 4.802 7.052 A27H4'-H1' 4.596 6.167 A27H4'-H8 4.582 7.825 A27H4'-G28H8 4.597 7.052 A27H5'-H1' 4.172 6.170 A27H5'-H8 4.173 7.835 A27H5'-G28H8 4.172 7.051 A27H5''-H1' 4.580 6.167 A27H5''-G28H8 4.033 7.050 G28H1'-A27H1' 5.775 6.171 G28H1'-A27H2 5.771 7.584 G28H1'-H1' 5.770 5.769 G28H1'-H8 5.770 7.052 G28H1'-C29H6 5.771 7.142 G28H1''-C29H1' 4.520 5.524 G28H2'-A27H2 4.526 7.586 G28H2'-H1' 4.527 5.771 G28H2'-H8 4.526 7.053 G28H2'-C29H6 4.535 7.145 G28H3'-H1' 4.289 5.768 G28H3'-H8 4.289 7.050 G28H3'-C29H5 4.286 5.197 G28H3'-C29H6 4.292 7.142 G28H4'-H1' 4.435 5.771 G28H4'-H8 4.428 7.051 G28H4'-C29H6 4.431 7.141 G28H5'-H1' 4.034 5.771 G28H5'-H8 4.033 7.050 G28H8-A27H2 7.054 7.586 G28H8-A27H8 7.054 7.833 C29H1'-G28H1' 5.530 5.769 C29H1'-H1' 5.534 5.524 C29H1'-H6 5.527 7.142 C29H1'-C30H1' 5.533 5.752 C29H1'-C30H6 5.528 7.869 C29H1'-U31H6 5.520 8.060 C29H2'-H1' 4.663 5.526 C29H2'-H5 4.659 5.197 C29H2'-H6 4.662 7.143 C29H2'-C30H1' 4.663 5.751 C29H2'-C30H6 4.663 7.871 C29H2'-A35H2 4.658 8.339 C29H3'-H1' 4.191 5.527 C29H3'-H6 4.194 7.144 C29H3'-C30H6 4.190 7.871 C29H4'-H1' 4.430 5.524 C29H4'-H1' 4.449 5.525 C29H4'-H5 4.421 5.198 C29H4'-H6 4.451 7.141 C29H4'-C30H6 4.432 7.881 C29H5-G28H1' 5.197 5.769 C29H5-G28H8 5.197 7.050 C29H5-H1' 5.197 5.526 C29H5-H6 5.200 7.143 C29H5-C30H5 5.199 5.665 C29H5-C30H6 5.202 7.871 C29H5'-H1' 4.028 5.524 C29H5'-H5 4.031 5.198 C29H5'-H6 4.031 7.142 C29H5''-H1' 4.523 5.528 C29H5''-H5 4.526 5.197 C29H5''-H6 4.533 7.143 C29H6-C30H6 7.628 7.872 C29H6-C30H6 7.145 7.872 C30H1'-H1' 5.752 5.751 C30H1'-H3' 5.750 4.504 C30H1'-H6 5.751 7.870 C30H2'-H1' 4.332 5.751 C30H2'-H6 4.332 7.868 C30H3'-H1' 4.504 5.750 C30H3'-H6 4.505 7.860 C30H4'-H1' 4.385 5.752 C30H4'-H1' 4.379 5.755 C30H4'-H6 4.382 7.868 C30H5-C29H6 5.668 7.137 C30H5-H6 5.666 7.871 C30H5'-H1' 4.123 5.753 C30H5'-H6 4.121 7.868 C30H5''-H1' 4.185 5.753 C30H5''-H6 4.187 7.873 U31H1'-H1' 5.521 5.518 U31H1'-H1' 6.051 6.048 U31H1'-H1' 5.566 5.567 U31H1'-H6 6.050 8.063 U31H1'-H6 5.567 7.633 U31H2'-H1' 4.133 5.569 U31H2'-H6 4.131 7.633 U31H5-H6 5.662 7.633 U31H5'-H1' 3.956 5.566 U31H5'-H5 3.545 6.048 U31H5'-H6 3.956 7.632 G32H1'-H1' 5.475 5.483 G32H1'-H8 5.479 7.748 G32H2'-H1' 4.522 5.484 G32H2'-H8 4.522 7.748 G32H3'-H1' 4.345 5.482 G32H3'-H8 4.347 7.749 G32H4'-H1' 4.193 5.485 G32H4'-G33H8 4.182 7.746 G32H5'-H1' 3.907 5.479 G32H5'-H8 3.913 7.747 G32H5''-H1' 4.052 5.483 G32H5''-H5' 4.053 3.898 G32H5''-H8 4.051 7.745 G33H1'-H1' 5.637 5.636 G33H1'-H8 5.634 7.744 G33H2'-H1' 4.745 5.636 G33H2'-H5' 4.745 3.908 G33H2'-H5'' 4.746 4.114 G33H2'-H8 4.747 7.744 G33H3'-H1' 4.656 5.636 G33H3'-H8 4.662 7.748 G33H4'-H5' 4.119 3.906 G33H5'-H1' 3.910 5.635 G33H5'-H8 3.913 7.744 G33H5''-H1' 4.118 5.635 G33H5''-H8 4.117 7.746 G34H1'-H8 5.853 8.097 G34H2'-H1' 4.964 5.853 G34H2'-H2' 4.965 4.962 G34H2'-H8 4.965 8.096 G34H3'-H1' 4.841 5.850 G34H3'-H2' 4.840 4.961 G34H3'-H8 4.840 8.096 G34H4'-H1' 4.304 5.852 G34H4'-H1' 4.670 5.857 G34H4'-H2' 4.669 4.960 G34H5'-H2' 4.226 4.966 G34H5''-H2' 4.089 4.961 A35H2'-H1' 4.874 5.953 A35H2'-H2' 4.816 4.825 G36H1'-H1' 5.644 5.633 G36H1'-H8 5.453 7.895 G36H2'-H8 4.616 7.747 G36H2'-H8 4.612 5.629 G36H2'-C37H5 4.606 5.394 G36H2'-C37H6 4.614 7.258 G36H3'-H1' 4.482 5.631 G36H3'-H8 4.476 7.749 G36H3'-C37H6 4.475 7.255 G36H4'-H1' 4.388 5.630 G36H4'-H8 4.386 7.749 G36H8-H2' 5.635 4.659 C37H1'-H1' 5.511 5.513 C37H1'-H5'' 5.520 4.027 C37H1'-H6 5.511 7.256 C37H1'-U38H6 5.514 7.981 C37H2'-H1' 4.448 5.513 C37H2'-H6 4.443 7.258 C37H2'-U38H6 4.441 7.984 C37H3'-H1' 4.510 5.510 C37H3'-H6 4.492 7.257 C37H3'-U38H6 4.486 7.985 C37H4'-H1' 4.249 5.509 C37H4'-H6 4.251 7.260 C37H4'-U38H6 4.251 7.982 C37H5-H1' 5.389 5.509 C37H5-H6 5.391 7.259 C37H5'-H1' 4.029 5.512 C37H5'-H6 4.031 7.259 C37H5'-U38H6 4.031 7.985 C37H5''-H1' 4.443 5.510 C37H5''-H6 4.446 7.261 C37H6-U38H6 7.258 7.979 U38H1'-A27H2 5.574 7.584 U38H1'-H1' 5.575 5.575 U38H1'-H6 5.575 7.981 U38H1'-C39H6 5.574 8.091 U38H2'-A27H2 4.392 7.585 U38H2'-H1' 4.387 5.574 U38H2'-H6 4.388 7.983 U38H2'-C39H6 4.388 8.095 U38H3'-H1' 4.628 5.576 U38H3'-H6 4.627 7.980 U38H3'-C39H6 4.627 8.090 U38H4'-H1' 4.486 5.577 U38H4'-H6 4.485 7.984 U38H4'-C39H6 4.483 8.088 U38H5-C37H6 5.442 5.631 U38H5-C37H6 5.444 7.256 U38H5-H6 5.442 7.981 U38H5'-H1' 4.127 5.574 U38H5'-H6 4.123 7.981 U38H6-C37H6 7.979 7.258 C39H1'-A27H2 5.705 7.585 C39H1'-H1' 5.705 5.699 C39H1'-H6 5.704 8.093 C39H2'-A27H2 4.611 7.585 C39H2'-H1' 4.607 5.706 C39H2'-H6 4.614 8.092 C39H2'-U40H5 4.605 5.674 C39H2'-U40H6 4.614 7.586 C39H3'-H1' 4.468 5.706 C39H3'-H6 4.483 8.095 C39H3'-U40H6 4.485 7.585 C39H4'-H1' 4.393 5.706 C39H4'-H6 4.384 8.095 C39H5-A27H2 5.629 7.587 C39H5-U38H6 5.631 7.980 C39H5-H6 5.629 8.093 C39H5'-H1' 4.173 5.706 C39H5'-H6 4.170 8.090 C39H5''-H1' 4.174 5.713 C39H5''-H6 4.175 8.089 U40H1'-H1' 5.402 5.397 U40H1'-H5 5.465 5.672 U40H1'-H6 5.403 7.601 U40H1'-C41H5 5.397 5.674 U40H1'-C41H6 5.401 7.856 U40H2'-H1' 4.418 5.396 U40H2'-C41H5 4.415 5.677 U40H2'-C41H6 4.419 7.859 U40H3'-H1' 4.458 5.398 U40H3'-C41H6 4.463 7.861 U40H4'-H1' 4.259 5.394 U40H4'-C41H6 4.261 7.859 U40H5-H6 5.673 7.603 U40H6-C39H5 7.587 5.629 U40H6-H1' 7.600 5.397 C41H1'-H1' 4.828 4.823 C41H1'-H2' 4.828 3.965 C41H1'-H6 4.819 7.859 C41H1'-U42H6 4.828 7.912 C41H2'-H1' 3.965 4.829 C41H2'-H5 3.963 5.671 C41H2'-H6 3.968 7.860 C41H2'-U42H1' 3.968 5.353 C41H2'-U42H5 3.966 5.475 C41H2'-U42H6 3.970 7.910 C41H5-H6 5.683 7.857 C41H5'-H6 4.052 7.859 U42H1'-A20H2 5.357 6.864 U42H1'-C41H6 5.353 7.858 U42H1'-H1' 5.357 5.353 U42H1'-H6 5.357 7.911 U42H1'-G43H1' 5.354 5.731 U42H1'-G43H8 5.354 7.699 U42H2'-H1' 4.425 5.350 U42H2'-H6 4.427 7.909 U42H2'-G43H1' 4.426 5.726 U42H2'-G43H8 4.426 7.703 U42H3'-H1' 4.588 5.353 U42H3'-H5 4.589 5.473 U42H3'-H6 4.585 7.910 U42H3'-G43H8 4.586 7.699 U42H4'-H1' 4.330 5.355 U42H4'-H6 4.330 7.912 U42H5-C41H5 5.475 5.691 U42H5-C41H6 5.475 7.860 U42H5-H6 5.472 7.913 U42H5'-H1' 4.052 5.355 U42H5'-H6 4.051 7.911 G43H1'-A20H2 5.732 6.862 G43H1'-H1' 5.732 5.732 G43H1'-H8 5.732 7.697 G43H1'-C44H6 5.732 7.668 G43H2'-H1' 4.401 5.730 G43H2'-H8 4.396 7.689 G43H2'-C44H1' 4.396 5.429 G43H2'-C44H5 4.403 5.197 G43H2'-C44H6 4.402 7.665 G43H3'-H1' 4.601 5.732 G43H3'-H8 4.597 7.701 G43H3'-C44H5 4.600 5.196 G43H3'-C44H6 4.597 7.664 G43H4'-H1' 4.497 5.730 G43H4'-H8 4.499 7.688 G43H5'-H1' 4.042 5.730 G43H5'-H8 4.044 7.701 G43H5''-H1' 4.097 5.729 G43H5''-H8 4.105 7.697 G43H8-U42H6 7.701 7.911 C44H1'-G43H1' 5.425 5.728 C44H1'-H1' 5.431 5.430 C44H1'-H6 5.428 7.663 C44H1'-C45H6 5.427 7.649 C44H2'-H1' 4.190 5.429 C44H2'-H5 4.191 5.197 C44H2'-H6 4.191 7.662 C44H2'-C45H1' 4.190 5.696 C44H2'-C45H5 4.193 5.484 C44H2'-C45H6 4.192 7.643 C44H3'-H1' 4.519 5.431 C44H4'-H1' 4.656 5.430 C44H4'-H1' 4.443 5.433 C44H4'-H6 4.657 7.660 C44H5-G43H1' 5.201 5.731 C44H5-G43H8 5.198 7.700 C44H5-H1' 5.198 5.430 C44H5-H6 5.200 7.666 C44H5-C45H5 5.199 5.483 C44H5'-H1' 4.031 5.431 C44H5'-H6 4.043 7.663 C44H5''-H1' 4.394 5.430 C44H5''-H5 4.395 5.198 C44H5''-H6 4.403 7.663 C45H1'-H1' 5.693 5.694 C45H1'-H1' 5.675 5.673 C45H1'-H6 5.692 7.645 C45H2'-H1' 3.947 5.696 C45H2'-H5 3.945 5.478 C45H2'-H6 3.951 7.648 C45H3'-H1' 4.453 5.690 C45H3'-H6 4.451 7.649 C45H4'-H1' 4.144 5.694 C45H4'-H1' 4.134 5.694 C45H4'-H6 4.136 7.646 C45H5-H6 5.485 7.650 C45H5'-H1' 4.015 5.695 C45H5'-H6 4.009 7.648 C45H5''-H1' 4.137 5.692 C45H5''-H5 4.136 5.483 C45H5''-H6 4.136 7.646 ; save_