data_31258 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31258 _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 2025-09-04 _Entry.Original_release_date 2025-09-04 _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. . . 31258 2 V. Vidadala V. N. . . 31258 3 B. Chaubey B. . . . 31258 4 G. Olsen G. L. . . 31258 5 G. Varani G. . . . 31258 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'HIV-1 TAR' . 31258 Palbociclib . 31258 RNA . 31258 complex . 31258 "small molecule-RNA complex'" . 31258 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31258 spectral_peak_list 2 31258 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 133 31258 '15N chemical shifts' 31 31258 '1H chemical shifts' 231 31258 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 . 31258 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9PDF 'BMRB Entry Tracking System' 31258 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31258 _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. . . 31258 1 2 V. Vidadala V. N. . . 31258 1 3 B. Chaubey B. . . . 31258 1 4 G. Olsen G. L. . . 31258 1 5 G. Varani G. . . . 31258 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31258 _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 . . . . . . 31258 1 2 unit_2 2 $entity_LQQ B A no . . . . . . 31258 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31258 _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 ; GGCAGXUXUGAGCCUGGGGG 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 9325.569 _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 . 31258 1 2 18 G . 31258 1 3 19 C . 31258 1 4 20 A . 31258 1 5 21 G . 31258 1 6 22 AP7 . 31258 1 7 23 U . 31258 1 8 24 CH . 31258 1 9 25 U . 31258 1 10 26 G . 31258 1 11 27 A . 31258 1 12 28 G . 31258 1 13 29 C . 31258 1 14 30 C . 31258 1 15 31 U . 31258 1 16 32 G . 31258 1 17 33 G . 31258 1 18 34 G . 31258 1 19 35 G . 31258 1 20 36 G . 31258 1 21 37 C . 31258 1 22 38 U . 31258 1 23 39 C . 31258 1 24 40 U . 31258 1 25 41 C . 31258 1 26 42 U . 31258 1 27 43 G . 31258 1 28 44 C . 31258 1 29 45 C . 31258 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 31258 1 . G 2 2 31258 1 . C 3 3 31258 1 . A 4 4 31258 1 . G 5 5 31258 1 . AP7 6 6 31258 1 . U 7 7 31258 1 . CH 8 8 31258 1 . U 9 9 31258 1 . G 10 10 31258 1 . A 11 11 31258 1 . G 12 12 31258 1 . C 13 13 31258 1 . C 14 14 31258 1 . U 15 15 31258 1 . G 16 16 31258 1 . G 17 17 31258 1 . G 18 18 31258 1 . G 19 19 31258 1 . G 20 20 31258 1 . C 21 21 31258 1 . U 22 22 31258 1 . C 23 23 31258 1 . U 24 24 31258 1 . C 25 25 31258 1 . U 26 26 31258 1 . G 27 27 31258 1 . C 28 28 31258 1 . C 29 29 31258 1 stop_ save_ save_entity_LQQ _Entity.Sf_category entity _Entity.Sf_framecode entity_LQQ _Entity.Entry_ID 31258 _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 31258 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 31258 2 LQQ 'Three letter code' 31258 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 31258 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 31258 _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 . . . . . . . . . . . . . 31258 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 31258 _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' . . . . . . . . . . . . . . . . 31258 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 31258 _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 31258 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 31258 AP7 Nc1[nH+]cnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.370 31258 AP7 O=P(O)(O)OCC3OC(n2cnc1c(N)[nH+]cnc12)C(O)C3O SMILES ACDLabs 12.01 31258 AP7 UDMBCSSLTHHNCD-KQYNXXCUSA-O InChIKey InChI 1.03 31258 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 31258 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 31258 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 31258 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 31258 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 . 31258 AP7 N1 N1 N1 N1 . N . . N 1 . . . 1 Y N . . . . 81.627 . 20.963 . -11.167 . -5.765 -0.407 -0.380 2 . 31258 AP7 C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 81.943 . 21.604 . -12.315 . -5.190 0.712 -0.782 3 . 31258 AP7 N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 82.404 . 21.094 . -13.472 . -3.887 0.893 -0.738 4 . 31258 AP7 C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 82.532 . 19.744 . -13.355 . -3.086 -0.063 -0.277 5 . 31258 AP7 C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 82.257 . 18.967 . -12.274 . -3.649 -1.272 0.163 6 . 31258 AP7 C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 81.778 . 19.612 . -11.115 . -5.045 -1.418 0.095 7 . 31258 AP7 N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 81.459 . 18.977 . -9.958 . -5.656 -2.586 0.515 8 . 31258 AP7 N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 82.513 . 17.648 . -12.539 . -2.628 -2.061 0.575 9 . 31258 AP7 C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 82.945 . 17.653 . -13.796 . -1.501 -1.428 0.420 10 . 31258 AP7 N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 82.975 . 18.891 . -14.332 . -1.731 -0.191 -0.103 11 . 31258 AP7 C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 84.896 . 19.529 . -15.819 . -0.550 1.814 0.754 12 . 31258 AP7 O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 85.266 . 20.498 . -16.774 . -1.497 2.879 0.659 13 . 31258 AP7 C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 85.352 . 18.246 . -16.458 . 0.891 2.335 0.536 14 . 31258 AP7 O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 86.613 . 18.403 . -17.106 . 0.871 3.588 -0.151 15 . 31258 AP7 C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 84.286 . 17.911 . -17.496 . 1.556 1.253 -0.336 16 . 31258 AP7 O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 83.197 . 18.207 . -16.604 . 0.587 0.209 -0.535 17 . 31258 AP7 C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 84.228 . 16.451 . -17.884 . 2.786 0.691 0.379 18 . 31258 AP7 O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 83.813 . 15.664 . -16.770 . 3.462 -0.226 -0.484 19 . 31258 AP7 OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 83.394 . 13.586 . -18.082 . 4.562 -1.745 1.206 20 . 31258 AP7 OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 82.620 . 13.766 . -15.680 . 5.210 -2.049 -1.215 21 . 31258 AP7 P P P P . P . . N 0 . . . 1 N N . . . . 82.836 . 14.417 . -16.992 . 4.802 -1.008 -0.056 22 . 31258 AP7 OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . . . . . . . 5.996 0.051 0.160 23 . 31258 AP7 H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 82.803 . 20.168 . -15.913 . -0.978 1.347 -1.338 24 . 31258 AP7 H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 81.290 . 21.471 . -10.374 . -6.730 -0.491 -0.430 25 . 31258 AP7 H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 81.806 . 22.675 . -12.301 . -5.812 1.509 -1.162 26 . 31258 AP7 H61 H61 H61 H61 . H . . N 0 . . . 1 N N . . . . 81.559 . 17.984 . -9.889 . -6.621 -2.674 0.463 27 . 31258 AP7 H62 H62 H62 H62 . H . . N 0 . . . 1 N N . . . . 81.124 . 19.502 . -9.175 . -5.120 -3.317 0.860 28 . 31258 AP7 H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 83.240 . 16.762 . -14.331 . -0.528 -1.825 0.669 29 . 31258 AP7 H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 85.293 . 19.850 . -14.845 . -0.638 1.303 1.713 30 . 31258 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 . 31258 AP7 H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 85.478 . 17.456 . -15.703 . 1.411 2.432 1.489 32 . 31258 AP7 HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . 86.873 . 17.578 . -17.499 . 0.413 4.292 0.328 33 . 31258 AP7 H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 84.376 . 18.415 . -18.470 . 1.845 1.677 -1.298 34 . 31258 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 . 31258 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 . 31258 AP7 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 N N . . . . 82.886 . 12.855 . -15.730 . 6.011 -2.556 -1.024 37 . 31258 AP7 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 N N . . . . -0.580 . -0.741 . -0.132 . 6.208 0.570 -0.628 38 . 31258 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 . 31258 AP7 2 . SING C1' C2' N N 2 . 31258 AP7 3 . SING C1' O4' N N 3 . 31258 AP7 4 . SING C1' H1' N N 4 . 31258 AP7 5 . SING N1 C2 Y N 5 . 31258 AP7 6 . DOUB N1 C6 Y N 6 . 31258 AP7 7 . SING N1 H1 N N 7 . 31258 AP7 8 . DOUB C2 N3 Y N 8 . 31258 AP7 9 . SING C2 H2 N N 9 . 31258 AP7 10 . SING N3 C4 Y N 10 . 31258 AP7 11 . DOUB C4 C5 Y N 11 . 31258 AP7 12 . SING C4 N9 Y N 12 . 31258 AP7 13 . SING C5 C6 Y N 13 . 31258 AP7 14 . SING C5 N7 Y N 14 . 31258 AP7 15 . SING C6 N6 N N 15 . 31258 AP7 16 . SING N6 H61 N N 16 . 31258 AP7 17 . SING N6 H62 N N 17 . 31258 AP7 18 . DOUB N7 C8 Y N 18 . 31258 AP7 19 . SING C8 N9 Y N 19 . 31258 AP7 20 . SING C8 H8 N N 20 . 31258 AP7 21 . SING C2' O2' N N 21 . 31258 AP7 22 . SING C2' C3' N N 22 . 31258 AP7 23 . SING C2' H2' N N 23 . 31258 AP7 24 . SING O2' HO2' N N 24 . 31258 AP7 25 . SING C3' O3' N N 25 . 31258 AP7 26 . SING C3' C4' N N 26 . 31258 AP7 27 . SING C3' H3' N N 27 . 31258 AP7 28 . SING O3' HO3' N N 28 . 31258 AP7 29 . SING C4' O4' N N 29 . 31258 AP7 30 . SING C4' C5' N N 30 . 31258 AP7 31 . SING C4' H4' N N 31 . 31258 AP7 32 . SING C5' O5' N N 32 . 31258 AP7 33 . SING C5' H5'' N N 33 . 31258 AP7 34 . SING C5' H5' N N 34 . 31258 AP7 35 . SING O5' P N N 35 . 31258 AP7 36 . DOUB OP1 P N N 36 . 31258 AP7 37 . SING OP2 P N N 37 . 31258 AP7 38 . SING OP2 HOP2 N N 38 . 31258 AP7 39 . SING P OP3 N N 39 . 31258 AP7 40 . SING OP3 HOP3 N N 40 . 31258 AP7 stop_ save_ save_chem_comp_CH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CH _Chem_comp.Entry_ID 31258 _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 31258 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 31258 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 31258 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 31258 CH NC1=CC=[N+]([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N1 SMILES CACTVS 3.341 31258 CH O=C1NC(N)=CC=[N+]1C2OC(C(O)C2O)COP(=O)(O)O SMILES ACDLabs 10.04 31258 CH ULTJSGLMABORQB-XVFCMESISA-O InChIKey InChI 1.03 31258 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 31258 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 31258 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 . 31258 CH P P P P . P . . N 0 . . . 1 N N . . . . -7.437 . -2.235 . -4.522 . -4.091 -0.990 0.070 2 . 31258 CH OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . -8.014 . -1.611 . -3.313 . -3.632 -1.914 -1.165 3 . 31258 CH OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . -6.008 . -2.013 . -4.810 . -4.886 -1.887 1.145 4 . 31258 CH O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . -8.345 . -1.800 . -5.813 . -2.793 -0.341 0.768 5 . 31258 CH C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . -8.537 . -2.595 . -7.009 . -2.200 0.532 -0.195 6 . 31258 CH C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . -7.342 . -2.521 . -7.948 . -0.954 1.184 0.407 7 . 31258 CH O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . -6.203 . -2.857 . -7.171 . 0.068 0.192 0.645 8 . 31258 CH C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . -7.339 . -3.495 . -9.133 . -0.320 2.169 -0.600 9 . 31258 CH O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . -6.465 . -3.009 . -10.168 . -0.722 3.510 -0.310 10 . 31258 CH C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . -6.769 . -4.723 . -8.425 . 1.203 2.001 -0.383 11 . 31258 CH O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . -6.281 . -5.760 . -9.271 . 1.787 3.234 0.045 12 . 31258 CH C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . -5.641 . -4.069 . -7.620 . 1.306 0.932 0.727 13 . 31258 CH N1 N1 N1 N1 . N . . N 1 . . . 1 N N . . . . -5.100 . -4.838 . -6.463 . 2.446 0.047 0.478 14 . 31258 CH C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . -3.751 . -4.636 . -6.154 . 2.506 -0.637 -0.663 15 . 31258 CH O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -3.019 . -3.875 . -6.788 . 1.610 -0.516 -1.481 16 . 31258 CH N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . -3.267 . -5.348 . -5.075 . 3.540 -1.456 -0.932 17 . 31258 CH C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . -4.038 . -6.208 . -4.333 . 4.547 -1.605 -0.021 18 . 31258 CH N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . -3.470 . -6.838 . -3.305 . 5.603 -2.439 -0.279 19 . 31258 CH C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . -5.411 . -6.400 . -4.669 . 4.484 -0.892 1.167 20 . 31258 CH C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -5.894 . -5.704 . -5.726 . 3.398 -0.057 1.390 21 . 31258 CH HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . -7.306 . -4.227 . -5.191 . . . . 22 . 31258 CH HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . -5.866 . -1.075 . -4.873 . -5.654 -2.255 0.688 23 . 31258 CH H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . -9.436 . -2.272 . -7.536 . -2.915 1.305 -0.475 24 . 31258 CH H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . -8.675 . -3.630 . -6.696 . -1.919 -0.040 -1.080 25 . 31258 CH H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . -7.243 . -1.501 . -8.317 . -1.206 1.699 1.334 26 . 31258 CH H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . -8.346 . -3.631 . -9.531 . -0.593 1.902 -1.620 27 . 31258 CH HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . -6.463 . -3.612 . -10.901 . -0.298 4.077 -0.968 28 . 31258 CH H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . -7.553 . -5.116 . -7.780 . 1.682 1.649 -1.296 29 . 31258 CH HO2' HO2' HO2' 2HO* . H . . N 0 . . . 0 N N . . . . -6.053 . -6.490 . -8.689 . 1.637 3.875 -0.663 30 . 31258 CH H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . -4.844 . -3.677 . -8.250 . 1.400 1.406 1.704 31 . 31258 CH HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . -2.294 . -5.211 . -4.840 . 3.566 -1.946 -1.769 32 . 31258 CH H41 H41 H41 1H4 . H . . N 0 . . . 1 N N . . . . -2.495 . -6.682 . -3.095 . 6.316 -2.534 0.372 33 . 31258 CH H42 H42 H42 2H4 . H . . N 0 . . . 1 N N . . . . -4.015 . -7.470 . -2.737 . 5.637 -2.936 -1.111 34 . 31258 CH H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -6.031 . -7.088 . -4.091 . 5.266 -0.985 1.906 35 . 31258 CH H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -6.951 . -5.842 . -5.981 . 3.329 0.506 2.309 36 . 31258 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 . 31258 CH 2 . SING OP3 HOP3 N N 2 . 31258 CH 3 . DOUB P OP1 N N 3 . 31258 CH 4 . SING P OP2 N N 4 . 31258 CH 5 . SING P O5' N N 5 . 31258 CH 6 . SING OP2 HOP2 N N 6 . 31258 CH 7 . SING O5' C5' N N 7 . 31258 CH 8 . SING C5' C4' N N 8 . 31258 CH 9 . SING C5' H5' N N 9 . 31258 CH 10 . SING C5' H5'' N N 10 . 31258 CH 11 . SING C4' O4' N N 11 . 31258 CH 12 . SING C4' C3' N N 12 . 31258 CH 13 . SING C4' H4' N N 13 . 31258 CH 14 . SING O4' C1' N N 14 . 31258 CH 15 . SING C3' O3' N N 15 . 31258 CH 16 . SING C3' C2' N N 16 . 31258 CH 17 . SING C3' H3' N N 17 . 31258 CH 18 . SING O3' HO3' N N 18 . 31258 CH 19 . SING C2' O2' N N 19 . 31258 CH 20 . SING C2' C1' N N 20 . 31258 CH 21 . SING C2' H2' N N 21 . 31258 CH 22 . SING O2' HO2' N N 22 . 31258 CH 23 . SING C1' N1 N N 23 . 31258 CH 24 . SING C1' H1' N N 24 . 31258 CH 25 . SING N1 C2 N N 25 . 31258 CH 26 . DOUB N1 C6 N N 26 . 31258 CH 27 . DOUB C2 O2 N N 27 . 31258 CH 28 . SING C2 N3 N N 28 . 31258 CH 29 . SING N3 C4 N N 29 . 31258 CH 30 . SING N3 HN3 N N 30 . 31258 CH 31 . SING C4 N4 N N 31 . 31258 CH 32 . DOUB C4 C5 N N 32 . 31258 CH 33 . SING N4 H41 N N 33 . 31258 CH 34 . SING N4 H42 N N 34 . 31258 CH 35 . SING C5 C6 N N 35 . 31258 CH 36 . SING C5 H5 N N 36 . 31258 CH 37 . SING C6 H6 N N 37 . 31258 CH stop_ save_ save_chem_comp_LQQ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LQQ _Chem_comp.Entry_ID 31258 _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 31258 LQQ CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O SMILES CACTVS 3.341 31258 LQQ CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O SMILES_CANONICAL CACTVS 3.341 31258 LQQ CC1=C(C(=O)N(c2c1cnc(n2)Nc3ccc(cn3)N4CCNCC4)C5CCCC5)C(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 31258 LQQ CC1=C(C(=O)N(c2c1cnc(n2)Nc3ccc(cn3)N4CCNCC4)C5CCCC5)C(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31258 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 31258 LQQ O=C2N(c1nc(ncc1C(=C2C(=O)C)C)Nc3ncc(cc3)N4CCNCC4)C5CCCC5 SMILES ACDLabs 10.04 31258 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 31258 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 31258 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 . 31258 LQQ C02 C02 C02 C02 . C . . N 0 . . . 1 N N . . . . 33.008 . 27.519 . 59.901 . . . . 2 . 31258 LQQ C01 C01 C01 C01 . C . . N 0 . . . 1 N N . . . . 34.312 . 27.507 . 59.162 . . . . 3 . 31258 LQQ C03 C03 C03 C03 . C . . N 0 . . . 1 Y N . . . . 32.415 . 26.212 . 60.339 . . . . 4 . 31258 LQQ C04 C04 C04 C04 . C . . N 0 . . . 1 Y N . . . . 32.648 . 25.690 . 61.615 . . . . 5 . 31258 LQQ C05 C05 C05 C05 . C . . N 0 . . . 1 N N . . . . 33.429 . 26.426 . 62.669 . . . . 6 . 31258 LQQ C06 C06 C06 C06 . C . . N 0 . . . 1 Y N . . . . 31.929 . 24.460 . 62.005 . . . . 7 . 31258 LQQ C07 C07 C07 C07 . C . . N 0 . . . 1 Y N . . . . 32.199 . 23.783 . 63.272 . . . . 8 . 31258 LQQ N01 N01 N01 N01 . N . . N 0 . . . 1 Y N . . . . 31.588 . 22.626 . 63.542 . . . . 9 . 31258 LQQ C08 C08 C08 C08 . C . . N 0 . . . 1 Y N . . . . 30.872 . 21.968 . 62.607 . . . . 10 . 31258 LQQ N02 N02 N02 N02 . N . . N 0 . . . 1 Y N . . . . 30.703 . 22.501 . 61.354 . . . . 11 . 31258 LQQ C09 C09 C09 C09 . C . . N 0 . . . 1 Y N . . . . 31.266 . 23.680 . 60.967 . . . . 12 . 31258 LQQ N03 N03 N03 N03 . N . . N 0 . . . 1 Y N . . . . 31.070 . 24.230 . 59.741 . . . . 13 . 31258 LQQ C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 30.295 . 23.475 . 58.739 . . . . 14 . 31258 LQQ C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . 29.213 . 24.268 . 58.015 . . . . 15 . 31258 LQQ C12 C12 C12 C12 . C . . N 0 . . . 1 N N . . . . 29.287 . 23.872 . 56.536 . . . . 16 . 31258 LQQ C13 C13 C13 C13 . C . . N 0 . . . 1 N N . . . . 30.506 . 22.955 . 56.332 . . . . 17 . 31258 LQQ C14 C14 C14 C14 . C . . N 0 . . . 1 N N . . . . 31.252 . 22.945 . 57.665 . . . . 18 . 31258 LQQ C15 C15 C15 C15 . C . . N 0 . . . 1 Y N . . . . 31.663 . 25.493 . 59.406 . . . . 19 . 31258 LQQ O02 O02 O02 O02 . O . . N 0 . . . 1 N N . . . . 31.522 . 26.001 . 58.262 . . . . 20 . 31258 LQQ N04 N04 N04 N04 . N . . N 0 . . . 1 N N . . . . 30.350 . 20.776 . 63.017 . . . . 21 . 31258 LQQ C16 C16 C16 C16 . C . . N 0 . . . 1 Y N . . . . 29.666 . 19.861 . 62.288 . . . . 22 . 31258 LQQ N05 N05 N05 N05 . N . . N 0 . . . 1 Y N . . . . 29.514 . 18.617 . 62.801 . . . . 23 . 31258 LQQ C17 C17 C17 C17 . C . . N 0 . . . 1 Y N . . . . 28.844 . 17.671 . 62.133 . . . . 24 . 31258 LQQ C18 C18 C18 C18 . C . . N 0 . . . 1 Y N . . . . 28.280 . 17.946 . 60.887 . . . . 25 . 31258 LQQ C19 C19 C19 C19 . C . . N 0 . . . 1 Y N . . . . 28.424 . 19.220 . 60.347 . . . . 26 . 31258 LQQ C20 C20 C20 C20 . C . . N 0 . . . 1 Y N . . . . 29.117 . 20.184 . 61.052 . . . . 27 . 31258 LQQ N06 N06 N06 N06 . N . . N 0 . . . 1 N N . . . . 27.571 . 16.953 . 60.174 . . . . 28 . 31258 LQQ C21 C21 C21 C21 . C . . N 0 . . . 1 N N . . . . 28.466 . 15.800 . 59.906 . . . . 29 . 31258 LQQ C22 C22 C22 C22 . C . . N 0 . . . 1 N N . . . . 27.712 . 14.683 . 59.189 . . . . 30 . 31258 LQQ N07 N07 N07 N07 . N . . N 0 . . . 1 N N . . . . 27.044 . 15.196 . 58.003 . . . . 31 . 31258 LQQ C23 C23 C23 C23 . C . . N 0 . . . 1 N N . . . . 26.341 . 16.476 . 58.025 . . . . 32 . 31258 LQQ C24 C24 C24 C24 . C . . N 0 . . . 1 N N . . . . 26.986 . 17.526 . 58.933 . . . . 33 . 31258 LQQ H011 H011 H011 1H01 . H . . N 0 . . . 0 N N . . . . 34.880 . 26.606 . 59.436 . . . . 34 . 31258 LQQ H012 H012 H012 2H01 . H . . N 0 . . . 0 N N . . . . 34.893 . 28.402 . 59.429 . . . . 35 . 31258 LQQ H013 H013 H013 3H01 . H . . N 0 . . . 0 N N . . . . 34.120 . 27.504 . 58.079 . . . . 36 . 31258 LQQ H051 H051 H051 1H05 . H . . N 0 . . . 0 N N . . . . 33.464 . 25.822 . 63.588 . . . . 37 . 31258 LQQ H052 H052 H052 2H05 . H . . N 0 . . . 0 N N . . . . 32.941 . 27.389 . 62.881 . . . . 38 . 31258 LQQ H053 H053 H053 3H05 . H . . N 0 . . . 0 N N . . . . 34.453 . 26.606 . 62.309 . . . . 39 . 31258 LQQ H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 32.887 . 24.215 . 63.984 . . . . 40 . 31258 LQQ H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . 29.788 . 22.684 . 59.311 . . . . 41 . 31258 LQQ H111 H111 H111 1H11 . H . . N 0 . . . 0 N N . . . . 29.368 . 25.350 . 58.140 . . . . 42 . 31258 LQQ H112 H112 H112 2H11 . H . . N 0 . . . 0 N N . . . . 28.222 . 24.027 . 58.427 . . . . 43 . 31258 LQQ H121 H121 H121 1H12 . H . . N 0 . . . 0 N N . . . . 29.387 . 24.772 . 55.912 . . . . 44 . 31258 LQQ H122 H122 H122 2H12 . H . . N 0 . . . 0 N N . . . . 28.369 . 23.339 . 56.248 . . . . 45 . 31258 LQQ H131 H131 H131 1H13 . H . . N 0 . . . 0 N N . . . . 31.148 . 23.316 . 55.515 . . . . 46 . 31258 LQQ H132 H132 H132 2H13 . H . . N 0 . . . 0 N N . . . . 30.186 . 21.939 . 56.059 . . . . 47 . 31258 LQQ H141 H141 H141 1H14 . H . . N 0 . . . 0 N N . . . . 31.582 . 21.925 . 57.913 . . . . 48 . 31258 LQQ H142 H142 H142 2H14 . H . . N 0 . . . 0 N N . . . . 32.143 . 23.587 . 57.604 . . . . 49 . 31258 LQQ H04 H04 H04 H04 . H . . N 0 . . . 1 N N . . . . 30.490 . 20.548 . 63.980 . . . . 50 . 31258 LQQ H17 H17 H17 H17 . H . . N 0 . . . 1 N N . . . . 28.739 . 16.686 . 62.562 . . . . 51 . 31258 LQQ H19 H19 H19 H19 . H . . N 0 . . . 1 N N . . . . 27.997 . 19.453 . 59.383 . . . . 52 . 31258 LQQ H20 H20 H20 H20 . H . . N 0 . . . 1 N N . . . . 29.231 . 21.179 . 60.647 . . . . 53 . 31258 LQQ H211 H211 H211 1H21 . H . . N 0 . . . 0 N N . . . . 28.841 . 15.414 . 60.865 . . . . 54 . 31258 LQQ H212 H212 H212 2H21 . H . . N 0 . . . 0 N N . . . . 29.301 . 16.134 . 59.272 . . . . 55 . 31258 LQQ H221 H221 H221 1H22 . H . . N 0 . . . 0 N N . . . . 26.955 . 14.270 . 59.872 . . . . 56 . 31258 LQQ H222 H222 H222 2H22 . H . . N 0 . . . 0 N N . . . . 28.426 . 13.901 . 58.890 . . . . 57 . 31258 LQQ H07 H07 H07 H07 . H . . N 0 . . . 1 N N . . . . 27.758 . 15.290 . 57.309 . . . . 58 . 31258 LQQ H231 H231 H231 1H23 . H . . N 0 . . . 0 N N . . . . 25.334 . 16.282 . 58.424 . . . . 59 . 31258 LQQ H232 H232 H232 2H23 . H . . N 0 . . . 0 N N . . . . 26.329 . 16.875 . 57.000 . . . . 60 . 31258 LQQ H241 H241 H241 1H24 . H . . N 0 . . . 0 N N . . . . 27.808 . 17.988 . 58.367 . . . . 61 . 31258 LQQ H242 H242 H242 2H24 . H . . N 0 . . . 0 N N . . . . 26.212 . 18.252 . 59.222 . . . . 62 . 31258 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 . 31258 LQQ 2 . SING C02 C01 N N 2 . 31258 LQQ 3 . SING C02 C03 N N 3 . 31258 LQQ 4 . SING C01 H011 N N 4 . 31258 LQQ 5 . SING C01 H012 N N 5 . 31258 LQQ 6 . SING C01 H013 N N 6 . 31258 LQQ 7 . DOUB C03 C04 Y N 7 . 31258 LQQ 8 . SING C03 C15 Y N 8 . 31258 LQQ 9 . SING C04 C05 N N 9 . 31258 LQQ 10 . SING C04 C06 Y N 10 . 31258 LQQ 11 . SING C05 H051 N N 11 . 31258 LQQ 12 . SING C05 H052 N N 12 . 31258 LQQ 13 . SING C05 H053 N N 13 . 31258 LQQ 14 . SING C06 C07 Y N 14 . 31258 LQQ 15 . DOUB C06 C09 Y N 15 . 31258 LQQ 16 . DOUB C07 N01 Y N 16 . 31258 LQQ 17 . SING C07 H1 N N 17 . 31258 LQQ 18 . SING N01 C08 Y N 18 . 31258 LQQ 19 . DOUB C08 N02 Y N 19 . 31258 LQQ 20 . SING C08 N04 N N 20 . 31258 LQQ 21 . SING N02 C09 Y N 21 . 31258 LQQ 22 . SING C09 N03 Y N 22 . 31258 LQQ 23 . SING N03 C10 N N 23 . 31258 LQQ 24 . SING N03 C15 Y N 24 . 31258 LQQ 25 . SING C10 C11 N N 25 . 31258 LQQ 26 . SING C10 C14 N N 26 . 31258 LQQ 27 . SING C10 H10 N N 27 . 31258 LQQ 28 . SING C11 C12 N N 28 . 31258 LQQ 29 . SING C11 H111 N N 29 . 31258 LQQ 30 . SING C11 H112 N N 30 . 31258 LQQ 31 . SING C12 C13 N N 31 . 31258 LQQ 32 . SING C12 H121 N N 32 . 31258 LQQ 33 . SING C12 H122 N N 33 . 31258 LQQ 34 . SING C13 C14 N N 34 . 31258 LQQ 35 . SING C13 H131 N N 35 . 31258 LQQ 36 . SING C13 H132 N N 36 . 31258 LQQ 37 . SING C14 H141 N N 37 . 31258 LQQ 38 . SING C14 H142 N N 38 . 31258 LQQ 39 . DOUB C15 O02 N N 39 . 31258 LQQ 40 . SING N04 C16 N N 40 . 31258 LQQ 41 . SING N04 H04 N N 41 . 31258 LQQ 42 . DOUB C16 N05 Y N 42 . 31258 LQQ 43 . SING C16 C20 Y N 43 . 31258 LQQ 44 . SING N05 C17 Y N 44 . 31258 LQQ 45 . DOUB C17 C18 Y N 45 . 31258 LQQ 46 . SING C17 H17 N N 46 . 31258 LQQ 47 . SING C18 C19 Y N 47 . 31258 LQQ 48 . SING C18 N06 N N 48 . 31258 LQQ 49 . DOUB C19 C20 Y N 49 . 31258 LQQ 50 . SING C19 H19 N N 50 . 31258 LQQ 51 . SING C20 H20 N N 51 . 31258 LQQ 52 . SING N06 C21 N N 52 . 31258 LQQ 53 . SING N06 C24 N N 53 . 31258 LQQ 54 . SING C21 C22 N N 54 . 31258 LQQ 55 . SING C21 H211 N N 55 . 31258 LQQ 56 . SING C21 H212 N N 56 . 31258 LQQ 57 . SING C22 N07 N N 57 . 31258 LQQ 58 . SING C22 H221 N N 58 . 31258 LQQ 59 . SING C22 H222 N N 59 . 31258 LQQ 60 . SING N07 C23 N N 60 . 31258 LQQ 61 . SING N07 H07 N N 61 . 31258 LQQ 62 . SING C23 C24 N N 62 . 31258 LQQ 63 . SING C23 H231 N N 63 . 31258 LQQ 64 . SING C23 H232 N N 64 . 31258 LQQ 65 . SING C24 H241 N N 65 . 31258 LQQ 66 . SING C24 H242 N N 66 . 31258 LQQ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31258 _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 . . . . 31258 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31258 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 mM 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 . . mM . . . . 31258 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 31258 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 mM 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 . . mM . . . . 31258 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 31258 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.45 mM [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 . . 0.45 . . mM . . . . 31258 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 31258 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.45 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 . . 0.45 . . mM . . . . 31258 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 31258 _Sample.ID 6 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.27 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 . . 0.27 . . mM . . . . 31258 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 31258 _Sample.ID 7 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.27 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 . . 0.27 . . mM . . . . 31258 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 31258 _Sample.ID 8 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.86 mM [U-13C; U-15N]-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]-Cyt' . . 1 $entity_1 . . 0.86 . . mM . . . . 31258 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 31258 _Sample.ID 9 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM [U-13C; U-15N]-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]-Cyt' . . 1 $entity_1 . . 0.8 . . mM . . . . 31258 9 stop_ save_ save_sample_10 _Sample.Sf_category sample _Sample.Sf_framecode sample_10 _Sample.Entry_ID 31258 _Sample.ID 10 _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 . . . . 31258 10 stop_ save_ save_sample_11 _Sample.Sf_category sample _Sample.Sf_framecode sample_11 _Sample.Entry_ID 31258 _Sample.ID 11 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 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 . . 0.9 . . mM . . . . 31258 11 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 31258 _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 31258 1 pH 5.8 . pH 31258 1 pressure 1 . atm 31258 1 temperature 278 . K 31258 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 31258 _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 31258 2 pH 5.8 . pH 31258 2 pressure 1 . atm 31258 2 temperature 310 . K 31258 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 31258 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM sodium acatate' 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 31258 3 pH 5.0 . pH 31258 3 pressure 1 . atm 31258 3 temperature 310 . K 31258 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 31258 _Sample_condition_list.ID 4 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM sodium acatate' 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 31258 4 pH 5.0 . pH 31258 4 pressure 1 . atm 31258 4 temperature 310 . K 31258 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 31258 _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 31258 5 pH 5.8 . pH 31258 5 pressure 1 . atm 31258 5 temperature 278 . K 31258 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 31258 _Sample_condition_list.ID 6 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM sodium acatate' 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 31258 6 pH 5.0 . pH 31258 6 pressure 1 . atm 31258 6 temperature 310 . K 31258 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 31258 _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 31258 7 pH 5.8 . pH 31258 7 pressure 1 . atm 31258 7 temperature 278 . K 31258 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 31258 _Sample_condition_list.ID 8 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM sodium acatate' 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 31258 8 pH 5.0 . pH 31258 8 pressure 1 . atm 31258 8 temperature 310 . K 31258 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 31258 _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 31258 9 pH 5.8 . pH 31258 9 pressure 1 . atm 31258 9 temperature 278 . K 31258 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 31258 _Sample_condition_list.ID 10 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM sodium acatate' 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 31258 10 pH 5.0 . pH 31258 10 pressure 1 . atm 31258 10 temperature 310 . K 31258 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 31258 _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 31258 11 pH 5.8 . pH 31258 11 pressure 1 . atm 31258 11 temperature 278 . K 31258 11 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31258 _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' . . 31258 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31258 1 processing . 31258 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31258 _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' . . 31258 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31258 2 'structure calculation' . 31258 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31258 _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 . . 31258 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31258 3 'peak picking' . 31258 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 31258 _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 31258 _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 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 31258 _NMR_spectrometer.ID 3 _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 31258 _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 . . . 31258 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 700 . . . 31258 1 3 NMR_spectrometer_3 Bruker 'AVANCE III' . 800 . . . 31258 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 31258 _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 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 6 '2D 1H-13C CT-HSQC aromatic' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 8 $sample_conditions_8 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 7 '2D 1H-13C CT-HSQC aliphatic' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 8 $sample_conditions_8 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 8 '2D 1H-13C HMQC' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 8 $sample_conditions_8 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 9 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . . . 7 $sample_7 isotropic . . 7 $sample_conditions_7 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 10 '2D 1H-13C CT-HSQC aromatic' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 6 $sample_conditions_6 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 11 '2D 1H-13C CT-HSQC aliphatic' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 6 $sample_conditions_6 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 12 '2D 1H-13C HMQC' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 6 $sample_conditions_6 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 13 '2D 1H-15N SoFASTHMQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 5 $sample_conditions_5 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 14 '2D 1H-1N HNNCOSY' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 5 $sample_conditions_5 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 15 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 5 $sample_conditions_5 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 16 '2D 1H-15N HSQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 5 $sample_conditions_5 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 17 '2D 13C-filtered/edited NOESY' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 18 '2D 1H-13C CT-HSQC aromatic' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 19 '2D 1H-13C CT-HSQC aliphatic' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 20 '2D 1H-13C HMQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 21 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 22 '2D 1H-1H NOESY' no . . . . . . . . . . . . 11 $sample_11 isotropic . . 11 $sample_conditions_11 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 23 '2D 1H-1H NOESY' no . . . . . . . . . . . . 10 $sample_10 isotropic . . 10 $sample_conditions_10 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 24 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . . . 9 $sample_9 isotropic . . 9 $sample_conditions_9 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 1 25 '2D 13C-filtered/edited NOESY' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 8 $sample_conditions_8 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31258 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 31258 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSA 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31258 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 31258 _Chem_shift_reference.ID 2 _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 . . . . . 31258 2 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 31258 _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' . . . 31258 1 2 '2D 1H-1H NOESY' . . . 31258 1 3 '2D 1H-1H TOCSY' . . . 31258 1 4 '2D 1H-1H NOESY' . . . 31258 1 5 '2D 1H-1H NOESY' . . . 31258 1 6 '2D 1H-13C CT-HSQC aromatic' . . . 31258 1 7 '2D 1H-13C CT-HSQC aliphatic' . . . 31258 1 8 '2D 1H-13C HMQC' . . . 31258 1 9 '2D 1H-15N HSQC NH2 only' . . . 31258 1 10 '2D 1H-13C CT-HSQC aromatic' . . . 31258 1 11 '2D 1H-13C CT-HSQC aliphatic' . . . 31258 1 12 '2D 1H-13C HMQC' . . . 31258 1 13 '2D 1H-15N SoFASTHMQC' . . . 31258 1 14 '2D 1H-1N HNNCOSY' . . . 31258 1 15 '2D 1H-15N HSQC NH2 only' . . . 31258 1 16 '2D 1H-15N HSQC' . . . 31258 1 17 '2D 13C-filtered/edited NOESY' . . . 31258 1 18 '2D 1H-13C CT-HSQC aromatic' . . . 31258 1 19 '2D 1H-13C CT-HSQC aliphatic' . . . 31258 1 20 '2D 1H-13C HMQC' . . . 31258 1 21 '2D 1H-1H TOCSY' . . . 31258 1 22 '2D 1H-1H NOESY' . . . 31258 1 23 '2D 1H-1H NOESY' . . . 31258 1 24 '2D 1H-15N HSQC NH2 only' . . . 31258 1 25 '2D 13C-filtered/edited NOESY' . . . 31258 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 12.765 0.00 . 1 . . . . A 17 G H1 . 31258 1 2 . 1 . 1 1 1 G H1' H 1 5.791 0.02 . 1 . . . . A 17 G H1' . 31258 1 3 . 1 . 1 1 1 G H3' H 1 4.734 0.00 . 1 . . . . A 17 G H3' . 31258 1 4 . 1 . 1 1 1 G H4' H 1 4.525 0.07 . 1 . . . . A 17 G H4' . 31258 1 5 . 1 . 1 1 1 G H5' H 1 4.272 0.00 . . . . . . A 17 G H5' . 31258 1 6 . 1 . 1 1 1 G H8 H 1 8.188 0.03 . 1 . . . . A 17 G H8 . 31258 1 7 . 1 . 1 1 1 G C1' C 13 89.323 0.00 . 1 . . . . A 17 G C1' . 31258 1 8 . 1 . 1 1 1 G C2' C 13 72.524 0.00 . 1 . . . . A 17 G C2' . 31258 1 9 . 1 . 1 1 1 G C8 C 13 136.670 0.00 . 1 . . . . A 17 G C8 . 31258 1 10 . 1 . 1 1 1 G N1 N 15 146.561 0.00 . 1 . . . . A 17 G N1 . 31258 1 11 . 1 . 1 1 1 G HO2' H 1 4.906 0.01 . 1 . . . . A 17 G HO2' . 31258 1 12 . 1 . 1 2 2 G H1 H 1 13.306 0.00 . 1 . . . . A 18 G H1 . 31258 1 13 . 1 . 1 2 2 G H1' H 1 5.868 0.01 . 1 . . . . A 18 G H1' . 31258 1 14 . 1 . 1 2 2 G H2' H 1 4.593 0.02 . 1 . . . . A 18 G H2' . 31258 1 15 . 1 . 1 2 2 G H3' H 1 4.657 0.08 . 1 . . . . A 18 G H3' . 31258 1 16 . 1 . 1 2 2 G H5' H 1 4.284 0.00 . . . . . . A 18 G H5' . 31258 1 17 . 1 . 1 2 2 G H5'' H 1 4.136 0.00 . . . . . . A 18 G H5'' . 31258 1 18 . 1 . 1 2 2 G H8 H 1 7.701 0.00 . 1 . . . . A 18 G H8 . 31258 1 19 . 1 . 1 2 2 G C1' C 13 90.419 0.00 . 1 . . . . A 18 G C1' . 31258 1 20 . 1 . 1 2 2 G C2' C 13 72.974 0.00 . 1 . . . . A 18 G C2' . 31258 1 21 . 1 . 1 2 2 G C3' C 13 70.510 0.00 . 1 . . . . A 18 G C3' . 31258 1 22 . 1 . 1 2 2 G C8 C 13 133.698 0.00 . 1 . . . . A 18 G C8 . 31258 1 23 . 1 . 1 2 2 G N1 N 15 148.069 0.00 . 1 . . . . A 18 G N1 . 31258 1 24 . 1 . 1 2 2 G HO2' H 1 6.942 0.00 . 1 . . . . A 18 G HO2' . 31258 1 25 . 1 . 1 3 3 C H1' H 1 5.514 0.00 . 1 . . . . A 19 C H1' . 31258 1 26 . 1 . 1 3 3 C H5 H 1 5.270 0.02 . 1 . . . . A 19 C H5 . 31258 1 27 . 1 . 1 3 3 C H6 H 1 7.616 0.01 . 1 . . . . A 19 C H6 . 31258 1 28 . 1 . 1 3 3 C H41 H 1 8.311 0.01 . . . . . . A 19 C H41 . 31258 1 29 . 1 . 1 3 3 C H42 H 1 6.865 0.00 . . . . . . A 19 C H42 . 31258 1 30 . 1 . 1 3 3 C C1' C 13 91.220 0.00 . 1 . . . . A 19 C C1' . 31258 1 31 . 1 . 1 3 3 C C2' C 13 72.915 0.00 . 1 . . . . A 19 C C2' . 31258 1 32 . 1 . 1 3 3 C C5 C 13 94.799 0.00 . 1 . . . . A 19 C C5 . 31258 1 33 . 1 . 1 3 3 C C6 C 13 138.079 0.00 . 1 . . . . A 19 C C6 . 31258 1 34 . 1 . 1 3 3 C N4 N 15 98.206 0.01 . 1 . . . . A 19 C N4 . 31258 1 35 . 1 . 1 3 3 C HO2' H 1 4.606 0.01 . 1 . . . . A 19 C HO2' . 31258 1 36 . 1 . 1 4 4 A H1' H 1 5.859 0.01 . 1 . . . . A 20 A H1' . 31258 1 37 . 1 . 1 4 4 A H2 H 1 6.833 0.02 . 1 . . . . A 20 A H2 . 31258 1 38 . 1 . 1 4 4 A H3' H 1 4.575 0.01 . 1 . . . . A 20 A H3' . 31258 1 39 . 1 . 1 4 4 A H4' H 1 4.508 0.01 . 1 . . . . A 20 A H4' . 31258 1 40 . 1 . 1 4 4 A H5' H 1 4.360 0.15 . . . . . . A 20 A H5' . 31258 1 41 . 1 . 1 4 4 A H5'' H 1 4.147 0.00 . . . . . . A 20 A H5'' . 31258 1 42 . 1 . 1 4 4 A H8 H 1 7.852 0.00 . 1 . . . . A 20 A H8 . 31258 1 43 . 1 . 1 4 4 A C1' C 13 90.908 0.00 . 1 . . . . A 20 A C1' . 31258 1 44 . 1 . 1 4 4 A C2 C 13 149.617 0.00 . 1 . . . . A 20 A C2 . 31258 1 45 . 1 . 1 4 4 A C2' C 13 72.915 0.00 . 1 . . . . A 20 A C2' . 31258 1 46 . 1 . 1 4 4 A C3' C 13 70.490 0.00 . 1 . . . . A 20 A C3' . 31258 1 47 . 1 . 1 4 4 A C4' C 13 79.721 0.00 . 1 . . . . A 20 A C4' . 31258 1 48 . 1 . 1 4 4 A C5' C 13 63.371 0.00 . 1 . . . . A 20 A C5' . 31258 1 49 . 1 . 1 4 4 A C8 C 13 136.631 0.00 . 1 . . . . A 20 A C8 . 31258 1 50 . 1 . 1 4 4 A HO2' H 1 4.508 0.01 . 1 . . . . A 20 A HO2' . 31258 1 51 . 1 . 1 5 5 G H1 H 1 12.913 0.06 . 1 . . . . A 21 G H1 . 31258 1 52 . 1 . 1 5 5 G H1' H 1 5.697 0.00 . 1 . . . . A 21 G H1' . 31258 1 53 . 1 . 1 5 5 G H3' H 1 4.420 0.00 . 1 . . . . A 21 G H3' . 31258 1 54 . 1 . 1 5 5 G H8 H 1 7.232 0.01 . 1 . . . . A 21 G H8 . 31258 1 55 . 1 . 1 5 5 G C1' C 13 89.363 0.00 . 1 . . . . A 21 G C1' . 31258 1 56 . 1 . 1 5 5 G C2' C 13 75.418 0.00 . 1 . . . . A 21 G C2' . 31258 1 57 . 1 . 1 5 5 G C3' C 13 75.311 0.03 . 1 . . . . A 21 G C3' . 31258 1 58 . 1 . 1 5 5 G C8 C 13 132.329 0.00 . 1 . . . . A 21 G C8 . 31258 1 59 . 1 . 1 5 5 G N1 N 15 146.751 0.00 . 1 . . . . A 21 G N1 . 31258 1 60 . 1 . 1 5 5 G HO2' H 1 3.879 0.01 . 1 . . . . A 21 G HO2' . 31258 1 61 . 1 . 1 6 6 AP7 H1' H 1 6.115 0.00 . 1 . . . . A 22 AP7 H1' . 31258 1 62 . 1 . 1 6 6 AP7 H2 H 1 8.454 0.01 . 1 . . . . A 22 AP7 H2 . 31258 1 63 . 1 . 1 6 6 AP7 H3' H 1 4.823 0.00 . 1 . . . . A 22 AP7 H3' . 31258 1 64 . 1 . 1 6 6 AP7 H4' H 1 4.442 0.01 . 1 . . . . A 22 AP7 H4' . 31258 1 65 . 1 . 1 6 6 AP7 H5' H 1 4.186 0.01 . . . . . . A 22 AP7 H5' . 31258 1 66 . 1 . 1 6 6 AP7 H5'' H 1 4.187 0.00 . . . . . . A 22 AP7 H5'' . 31258 1 67 . 1 . 1 6 6 AP7 H8 H 1 8.316 0.00 . 1 . . . . A 22 AP7 H8 . 31258 1 68 . 1 . 1 6 6 AP7 C1' C 13 84.845 0.00 . 1 . . . . A 22 AP7 C1' . 31258 1 69 . 1 . 1 6 6 AP7 C2 C 13 145.588 0.00 . 1 . . . . A 22 AP7 C2 . 31258 1 70 . 1 . 1 6 6 AP7 C2' C 13 71.624 0.00 . 1 . . . . A 22 AP7 C2' . 31258 1 71 . 1 . 1 6 6 AP7 C3' C 13 73.111 0.00 . 1 . . . . A 22 AP7 C3' . 31258 1 72 . 1 . 1 6 6 AP7 C4' C 13 83.222 0.00 . 1 . . . . A 22 AP7 C4' . 31258 1 73 . 1 . 1 6 6 AP7 C5' C 13 64.799 0.00 . 1 . . . . A 22 AP7 C5' . 31258 1 74 . 1 . 1 6 6 AP7 C8 C 13 140.777 0.00 . 1 . . . . A 22 AP7 C8 . 31258 1 75 . 1 . 1 6 6 AP7 N6 N 15 89.384 0.00 . 1 . . . . A 22 AP7 N6 . 31258 1 76 . 1 . 1 6 6 AP7 HO2' H 1 4.752 0.00 . 1 . . . . A 22 AP7 HO2' . 31258 1 77 . 1 . 1 7 7 U H1' H 1 6.070 0.01 . 1 . . . . A 23 U H1' . 31258 1 78 . 1 . 1 7 7 U H3 H 1 11.327 0.00 . 1 . . . . A 23 U H3 . 31258 1 79 . 1 . 1 7 7 U H3' H 1 4.685 0.01 . 1 . . . . A 23 U H3' . 31258 1 80 . 1 . 1 7 7 U H4' H 1 4.473 0.00 . 1 . . . . A 23 U H4' . 31258 1 81 . 1 . 1 7 7 U H5 H 1 5.995 0.00 . 1 . . . . A 23 U H5 . 31258 1 82 . 1 . 1 7 7 U H5' H 1 4.216 0.00 . . . . . . A 23 U H5' . 31258 1 83 . 1 . 1 7 7 U H6 H 1 7.961 0.00 . 1 . . . . A 23 U H6 . 31258 1 84 . 1 . 1 7 7 U C1' C 13 87.681 0.00 . 1 . . . . A 23 U C1' . 31258 1 85 . 1 . 1 7 7 U C3' C 13 68.495 0.00 . 1 . . . . A 23 U C3' . 31258 1 86 . 1 . 1 7 7 U C5 C 13 103.131 0.00 . 1 . . . . A 23 U C5 . 31258 1 87 . 1 . 1 7 7 U C6 C 13 141.853 0.00 . 1 . . . . A 23 U C6 . 31258 1 88 . 1 . 1 7 7 U N3 N 15 158.128 0.00 . 1 . . . . A 23 U N3 . 31258 1 89 . 1 . 1 7 7 U HO2' H 1 4.530 0.00 . 1 . . . . A 23 U HO2' . 31258 1 90 . 1 . 1 8 8 CH H1' H 1 5.628 0.00 . 1 . . . . A 24 CH H1' . 31258 1 91 . 1 . 1 8 8 CH H3' H 1 4.592 0.00 . 1 . . . . A 24 CH H3' . 31258 1 92 . 1 . 1 8 8 CH H4' H 1 4.710 0.00 . 1 . . . . A 24 CH H4' . 31258 1 93 . 1 . 1 8 8 CH H5 H 1 6.180 0.01 . 1 . . . . A 24 CH H5 . 31258 1 94 . 1 . 1 8 8 CH H5' H 1 3.903 0.00 . . . . . . A 24 CH H5' . 31258 1 95 . 1 . 1 8 8 CH H5'' H 1 3.772 0.00 . . . . . . A 24 CH H5'' . 31258 1 96 . 1 . 1 8 8 CH H6 H 1 7.890 0.01 . 1 . . . . A 24 CH H6 . 31258 1 97 . 1 . 1 8 8 CH H41 H 1 12.119 0.00 . . . . . . A 24 CH H41 . 31258 1 98 . 1 . 1 8 8 CH H42 H 1 9.383 0.09 . . . . . . A 24 CH H42 . 31258 1 99 . 1 . 1 8 8 CH C1' C 13 87.720 0.00 . 1 . . . . A 24 CH C1' . 31258 1 100 . 1 . 1 8 8 CH C2' C 13 74.714 0.00 . 1 . . . . A 24 CH C2' . 31258 1 101 . 1 . 1 8 8 CH C3' C 13 76.924 0.00 . 1 . . . . A 24 CH C3' . 31258 1 102 . 1 . 1 8 8 CH C4' C 13 82.107 0.00 . 1 . . . . A 24 CH C4' . 31258 1 103 . 1 . 1 8 8 CH C5 C 13 96.775 0.00 . 1 . . . . A 24 CH C5 . 31258 1 104 . 1 . 1 8 8 CH C5' C 13 66.168 0.02 . 1 . . . . A 24 CH C5' . 31258 1 105 . 1 . 1 8 8 CH C6 C 13 142.127 0.00 . 1 . . . . A 24 CH C6 . 31258 1 106 . 1 . 1 8 8 CH N4 N 15 114.616 0.05 . 1 . . . . A 24 CH N4 . 31258 1 107 . 1 . 1 8 8 CH HO2' H 1 4.529 0.55 . 1 . . . . A 24 CH HO2' . 31258 1 108 . 1 . 1 9 9 U H1' H 1 3.938 0.00 . 1 . . . . A 25 U H1' . 31258 1 109 . 1 . 1 9 9 U H3 H 1 10.860 0.01 . 1 . . . . A 25 U H3 . 31258 1 110 . 1 . 1 9 9 U H3' H 1 4.396 0.00 . 1 . . . . A 25 U H3' . 31258 1 111 . 1 . 1 9 9 U H5 H 1 6.135 0.03 . 1 . . . . A 25 U H5 . 31258 1 112 . 1 . 1 9 9 U H5' H 1 4.005 0.00 . . . . . . A 25 U H5' . 31258 1 113 . 1 . 1 9 9 U H5'' H 1 3.513 0.00 . . . . . . A 25 U H5'' . 31258 1 114 . 1 . 1 9 9 U H6 H 1 8.176 0.04 . 1 . . . . A 25 U H6 . 31258 1 115 . 1 . 1 9 9 U C1' C 13 84.864 0.00 . 1 . . . . A 25 U C1' . 31258 1 116 . 1 . 1 9 9 U C2' C 13 75.614 0.00 . 1 . . . . A 25 U C2' . 31258 1 117 . 1 . 1 9 9 U C5 C 13 101.879 0.00 . 1 . . . . A 25 U C5 . 31258 1 118 . 1 . 1 9 9 U C5' C 13 67.996 0.03 . 1 . . . . A 25 U C5' . 31258 1 119 . 1 . 1 9 9 U C6 C 13 141.501 0.00 . 1 . . . . A 25 U C6 . 31258 1 120 . 1 . 1 9 9 U N3 N 15 159.080 0.00 . 1 . . . . A 25 U N3 . 31258 1 121 . 1 . 1 9 9 U HO2' H 1 4.688 0.00 . 1 . . . . A 25 U HO2' . 31258 1 122 . 1 . 1 10 10 G H1 H 1 12.635 0.00 . 1 . . . . A 26 G H1 . 31258 1 123 . 1 . 1 10 10 G H1' H 1 5.760 0.01 . 1 . . . . A 26 G H1' . 31258 1 124 . 1 . 1 10 10 G H3' H 1 4.869 0.00 . 1 . . . . A 26 G H3' . 31258 1 125 . 1 . 1 10 10 G H4' H 1 4.578 0.00 . 1 . . . . A 26 G H4' . 31258 1 126 . 1 . 1 10 10 G H5' H 1 4.180 0.00 . . . . . . A 26 G H5' . 31258 1 127 . 1 . 1 10 10 G H5'' H 1 4.111 0.00 . . . . . . A 26 G H5'' . 31258 1 128 . 1 . 1 10 10 G H8 H 1 7.843 0.01 . 1 . . . . A 26 G H8 . 31258 1 129 . 1 . 1 10 10 G H21 H 1 8.304 0.01 . . . . . . A 26 G H21 . 31258 1 130 . 1 . 1 10 10 G H22 H 1 6.843 0.30 . . . . . . A 26 G H22 . 31258 1 131 . 1 . 1 10 10 G C1' C 13 91.572 0.00 . 1 . . . . A 26 G C1' . 31258 1 132 . 1 . 1 10 10 G C2' C 13 72.133 0.00 . 1 . . . . A 26 G C2' . 31258 1 133 . 1 . 1 10 10 G C3' C 13 69.688 0.00 . 1 . . . . A 26 G C3' . 31258 1 134 . 1 . 1 10 10 G C8 C 13 135.830 0.00 . 1 . . . . A 26 G C8 . 31258 1 135 . 1 . 1 10 10 G N1 N 15 146.116 0.00 . 1 . . . . A 26 G N1 . 31258 1 136 . 1 . 1 10 10 G N2 N 15 76.996 0.00 . 1 . . . . A 26 G N2 . 31258 1 137 . 1 . 1 10 10 G HO2' H 1 5.109 0.00 . 1 . . . . A 26 G HO2' . 31258 1 138 . 1 . 1 11 11 A H1' H 1 6.175 0.00 . 1 . . . . A 27 A H1' . 31258 1 139 . 1 . 1 11 11 A H2 H 1 7.539 0.00 . 1 . . . . A 27 A H2 . 31258 1 140 . 1 . 1 11 11 A H2' H 1 4.765 0.02 . 1 . . . . A 27 A H2' . 31258 1 141 . 1 . 1 11 11 A H3' H 1 4.857 0.00 . 1 . . . . A 27 A H3' . 31258 1 142 . 1 . 1 11 11 A H4' H 1 4.594 0.00 . 1 . . . . A 27 A H4' . 31258 1 143 . 1 . 1 11 11 A H5' H 1 4.545 0.01 . . . . . . A 27 A H5' . 31258 1 144 . 1 . 1 11 11 A H5'' H 1 4.179 0.01 . . . . . . A 27 A H5'' . 31258 1 145 . 1 . 1 11 11 A H8 H 1 7.846 0.01 . 1 . . . . A 27 A H8 . 31258 1 146 . 1 . 1 11 11 A C1' C 13 91.064 0.00 . 1 . . . . A 27 A C1' . 31258 1 147 . 1 . 1 11 11 A C2 C 13 150.869 0.00 . 1 . . . . A 27 A C2 . 31258 1 148 . 1 . 1 11 11 A C2' C 13 73.404 0.00 . 1 . . . . A 27 A C2' . 31258 1 149 . 1 . 1 11 11 A C3' C 13 69.747 0.00 . 1 . . . . A 27 A C3' . 31258 1 150 . 1 . 1 11 11 A C4' C 13 79.819 0.00 . 1 . . . . A 27 A C4' . 31258 1 151 . 1 . 1 11 11 A C5' C 13 61.553 0.02 . 1 . . . . A 27 A C5' . 31258 1 152 . 1 . 1 11 11 A C8 C 13 137.257 0.00 . 1 . . . . A 27 A C8 . 31258 1 153 . 1 . 1 11 11 A HO2' H 1 6.850 0.01 . 1 . . . . A 27 A HO2' . 31258 1 154 . 1 . 1 12 12 G H1 H 1 13.260 0.00 . 1 . . . . A 28 G H1 . 31258 1 155 . 1 . 1 12 12 G H1' H 1 5.793 0.02 . 1 . . . . A 28 G H1' . 31258 1 156 . 1 . 1 12 12 G H2' H 1 4.471 0.01 . 1 . . . . A 28 G H2' . 31258 1 157 . 1 . 1 12 12 G H5' H 1 4.358 0.00 . . . . . . A 28 G H5' . 31258 1 158 . 1 . 1 12 12 G H5'' H 1 4.046 0.00 . . . . . . A 28 G H5'' . 31258 1 159 . 1 . 1 12 12 G H8 H 1 7.242 0.05 . 1 . . . . A 28 G H8 . 31258 1 160 . 1 . 1 12 12 G H21 H 1 8.482 0.07 . . . . . . A 28 G H21 . 31258 1 161 . 1 . 1 12 12 G H22 H 1 6.199 0.00 . . . . . . A 28 G H22 . 31258 1 162 . 1 . 1 12 12 G C1' C 13 90.243 0.00 . 1 . . . . A 28 G C1' . 31258 1 163 . 1 . 1 12 12 G C2' C 13 72.798 0.00 . 1 . . . . A 28 G C2' . 31258 1 164 . 1 . 1 12 12 G C8 C 13 132.916 0.00 . 1 . . . . A 28 G C8 . 31258 1 165 . 1 . 1 12 12 G N1 N 15 148.777 0.00 . 1 . . . . A 28 G N1 . 31258 1 166 . 1 . 1 12 12 G N2 N 15 73.505 0.04 . 1 . . . . A 28 G N2 . 31258 1 167 . 1 . 1 12 12 G HO2' H 1 6.928 0.00 . 1 . . . . A 28 G HO2' . 31258 1 168 . 1 . 1 13 13 C H1' H 1 5.583 0.00 . 1 . . . . A 29 C H1' . 31258 1 169 . 1 . 1 13 13 C H2' H 1 4.492 0.02 . 1 . . . . A 29 C H2' . 31258 1 170 . 1 . 1 13 13 C H3' H 1 4.345 0.00 . 1 . . . . A 29 C H3' . 31258 1 171 . 1 . 1 13 13 C H4' H 1 4.424 0.00 . 1 . . . . A 29 C H4' . 31258 1 172 . 1 . 1 13 13 C H5 H 1 5.273 0.02 . 1 . . . . A 29 C H5 . 31258 1 173 . 1 . 1 13 13 C H5' H 1 4.532 0.00 . . . . . . A 29 C H5' . 31258 1 174 . 1 . 1 13 13 C H5'' H 1 4.059 0.00 . . . . . . A 29 C H5'' . 31258 1 175 . 1 . 1 13 13 C H6 H 1 7.257 0.38 . 1 . . . . A 29 C H6 . 31258 1 176 . 1 . 1 13 13 C H41 H 1 8.806 0.02 . . . . . . A 29 C H41 . 31258 1 177 . 1 . 1 13 13 C H42 H 1 6.739 0.00 . . . . . . A 29 C H42 . 31258 1 178 . 1 . 1 13 13 C C1' C 13 91.788 0.00 . 1 . . . . A 29 C C1' . 31258 1 179 . 1 . 1 13 13 C C2' C 13 73.072 0.00 . 1 . . . . A 29 C C2' . 31258 1 180 . 1 . 1 13 13 C C3' C 13 69.943 0.00 . 1 . . . . A 29 C C3' . 31258 1 181 . 1 . 1 13 13 C C4' C 13 80.787 1.50 . 1 . . . . A 29 C C4' . 31258 1 182 . 1 . 1 13 13 C C5 C 13 94.643 0.00 . 1 . . . . A 29 C C5 . 31258 1 183 . 1 . 1 13 13 C C5' C 13 62.227 0.03 . 1 . . . . A 29 C C5' . 31258 1 184 . 1 . 1 13 13 C C6 C 13 138.391 0.00 . 1 . . . . A 29 C C6 . 31258 1 185 . 1 . 1 13 13 C N4 N 15 101.315 0.01 . 1 . . . . A 29 C N4 . 31258 1 186 . 1 . 1 13 13 C HO2' H 1 6.754 0.00 . 1 . . . . A 29 C HO2' . 31258 1 187 . 1 . 1 14 14 C H1' H 1 5.593 0.02 . 1 . . . . A 30 C H1' . 31258 1 188 . 1 . 1 14 14 C H3' H 1 4.281 0.00 . 1 . . . . A 30 C H3' . 31258 1 189 . 1 . 1 14 14 C H5 H 1 5.574 0.43 . 1 . . . . A 30 C H5 . 31258 1 190 . 1 . 1 14 14 C H5' H 1 4.474 0.00 . . . . . . A 30 C H5' . 31258 1 191 . 1 . 1 14 14 C H5'' H 1 4.061 0.00 . . . . . . A 30 C H5'' . 31258 1 192 . 1 . 1 14 14 C H6 H 1 7.586 0.01 . 1 . . . . A 30 C H6 . 31258 1 193 . 1 . 1 14 14 C H41 H 1 8.365 0.00 . . . . . . A 30 C H41 . 31258 1 194 . 1 . 1 14 14 C H42 H 1 6.932 0.01 . . . . . . A 30 C H42 . 31258 1 195 . 1 . 1 14 14 C C1' C 13 91.377 0.00 . 1 . . . . A 30 C C1' . 31258 1 196 . 1 . 1 14 14 C C2' C 13 73.072 0.00 . 1 . . . . A 30 C C2' . 31258 1 197 . 1 . 1 14 14 C C3' C 13 70.158 0.00 . 1 . . . . A 30 C C3' . 31258 1 198 . 1 . 1 14 14 C C5' C 13 62.589 0.00 . 1 . . . . A 30 C C5' . 31258 1 199 . 1 . 1 14 14 C C6 C 13 138.274 0.00 . 1 . . . . A 30 C C6 . 31258 1 200 . 1 . 1 14 14 C N4 N 15 98.780 0.01 . 1 . . . . A 30 C N4 . 31258 1 201 . 1 . 1 14 14 C HO2' H 1 4.493 0.01 . 1 . . . . A 30 C HO2' . 31258 1 202 . 1 . 1 15 15 U H1' H 1 5.440 0.00 . 1 . . . . A 31 U H1' . 31258 1 203 . 1 . 1 15 15 U H3 H 1 11.021 0.01 . 1 . . . . A 31 U H3 . 31258 1 204 . 1 . 1 15 15 U H5 H 1 5.563 0.00 . 1 . . . . A 31 U H5 . 31258 1 205 . 1 . 1 15 15 U H6 H 1 7.398 0.62 . 1 . . . . A 31 U H6 . 31258 1 206 . 1 . 1 15 15 U C1' C 13 91.553 0.00 . 1 . . . . A 31 U C1' . 31258 1 207 . 1 . 1 15 15 U C2' C 13 72.974 0.00 . 1 . . . . A 31 U C2' . 31258 1 208 . 1 . 1 15 15 U C5 C 13 102.250 0.00 . 1 . . . . A 31 U C5 . 31258 1 209 . 1 . 1 15 15 U C6 C 13 138.528 0.00 . 1 . . . . A 31 U C6 . 31258 1 210 . 1 . 1 15 15 U N3 N 15 157.640 0.00 . 1 . . . . A 31 U N3 . 31258 1 211 . 1 . 1 15 15 U HO2' H 1 4.206 0.00 . 1 . . . . A 31 U HO2' . 31258 1 212 . 1 . 1 16 16 G H1 H 1 10.930 0.08 . 1 . . . . A 32 G H1 . 31258 1 213 . 1 . 1 16 16 G H1' H 1 5.559 0.00 . 1 . . . . A 32 G H1' . 31258 1 214 . 1 . 1 16 16 G H5' H 1 3.870 0.08 . . . . . . A 32 G H5' . 31258 1 215 . 1 . 1 16 16 G H5'' H 1 3.627 0.13 . . . . . . A 32 G H5'' . 31258 1 216 . 1 . 1 16 16 G H8 H 1 7.863 0.01 . 1 . . . . A 32 G H8 . 31258 1 217 . 1 . 1 16 16 G H22 H 1 6.479 0.08 . . . . . . A 32 G H22 . 31258 1 218 . 1 . 1 16 16 G C1' C 13 87.250 0.00 . 1 . . . . A 32 G C1' . 31258 1 219 . 1 . 1 16 16 G C2' C 13 72.152 0.00 . 1 . . . . A 32 G C2' . 31258 1 220 . 1 . 1 16 16 G C5' C 13 64.838 0.26 . 1 . . . . A 32 G C5' . 31258 1 221 . 1 . 1 16 16 G C8 C 13 137.335 0.00 . 1 . . . . A 32 G C8 . 31258 1 222 . 1 . 1 16 16 G N1 N 15 146.751 0.00 . 1 . . . . A 32 G N1 . 31258 1 223 . 1 . 1 16 16 G HO2' H 1 4.769 0.01 . 1 . . . . A 32 G HO2' . 31258 1 224 . 1 . 1 17 17 G H1 H 1 10.780 0.00 . 1 . . . . A 33 G H1 . 31258 1 225 . 1 . 1 17 17 G H1' H 1 5.772 0.05 . 1 . . . . A 33 G H1' . 31258 1 226 . 1 . 1 17 17 G H3' H 1 4.771 0.00 . 1 . . . . A 33 G H3' . 31258 1 227 . 1 . 1 17 17 G H5'' H 1 3.835 0.00 . . . . . . A 33 G H5'' . 31258 1 228 . 1 . 1 17 17 G H8 H 1 7.884 0.00 . 1 . . . . A 33 G H8 . 31258 1 229 . 1 . 1 17 17 G H21 H 1 6.284 0.00 . . . . . . A 33 G H21 . 31258 1 230 . 1 . 1 17 17 G H22 H 1 6.293 0.00 . . . . . . A 33 G H22 . 31258 1 231 . 1 . 1 17 17 G C1' C 13 87.348 0.00 . 1 . . . . A 33 G C1' . 31258 1 232 . 1 . 1 17 17 G C2' C 13 74.010 0.00 . 1 . . . . A 33 G C2' . 31258 1 233 . 1 . 1 17 17 G C5' C 13 65.073 0.00 . 1 . . . . A 33 G C5' . 31258 1 234 . 1 . 1 17 17 G C8 C 13 138.274 0.00 . 1 . . . . A 33 G C8 . 31258 1 235 . 1 . 1 17 17 G N1 N 15 146.482 0.00 . 1 . . . . A 33 G N1 . 31258 1 236 . 1 . 1 17 17 G N2 N 15 73.149 0.05 . 1 . . . . A 33 G N2 . 31258 1 237 . 1 . 1 17 17 G HO2' H 1 4.618 0.00 . 1 . . . . A 33 G HO2' . 31258 1 238 . 1 . 1 18 18 G H1 H 1 10.313 0.47 . 1 . . . . A 34 G H1 . 31258 1 239 . 1 . 1 18 18 G H1' H 1 5.972 0.01 . 1 . . . . A 34 G H1' . 31258 1 240 . 1 . 1 18 18 G H3' H 1 5.198 0.01 . 1 . . . . A 34 G H3' . 31258 1 241 . 1 . 1 18 18 G H4' H 1 4.532 0.00 . 1 . . . . A 34 G H4' . 31258 1 242 . 1 . 1 18 18 G H5' H 1 4.268 0.00 . . . . . . A 34 G H5' . 31258 1 243 . 1 . 1 18 18 G H5'' H 1 4.199 0.00 . . . . . . A 34 G H5'' . 31258 1 244 . 1 . 1 18 18 G H8 H 1 7.971 0.00 . 1 . . . . A 34 G H8 . 31258 1 245 . 1 . 1 18 18 G H22 H 1 6.515 0.00 . . . . . . A 34 G H22 . 31258 1 246 . 1 . 1 18 18 G C1' C 13 89.891 0.00 . 1 . . . . A 34 G C1' . 31258 1 247 . 1 . 1 18 18 G C2' C 13 72.759 0.00 . 1 . . . . A 34 G C2' . 31258 1 248 . 1 . 1 18 18 G C3' C 13 73.854 0.00 . 1 . . . . A 34 G C3' . 31258 1 249 . 1 . 1 18 18 G C8 C 13 138.998 0.00 . 1 . . . . A 34 G C8 . 31258 1 250 . 1 . 1 18 18 G N1 N 15 144.138 0.00 . 1 . . . . A 34 G N1 . 31258 1 251 . 1 . 1 18 18 G HO2' H 1 4.834 0.00 . 1 . . . . A 34 G HO2' . 31258 1 252 . 1 . 1 19 19 G H1 H 1 12.823 0.00 . 1 . . . . A 35 G H1 . 31258 1 253 . 1 . 1 19 19 G H1' H 1 4.886 0.00 . 1 . . . . A 35 G H1' . 31258 1 254 . 1 . 1 19 19 G H5' H 1 4.270 0.00 . . . . . . A 35 G H5' . 31258 1 255 . 1 . 1 19 19 G H5'' H 1 4.361 0.00 . . . . . . A 35 G H5'' . 31258 1 256 . 1 . 1 19 19 G H8 H 1 8.117 0.01 . 1 . . . . A 35 G H8 . 31258 1 257 . 1 . 1 19 19 G H21 H 1 8.478 0.01 . . . . . . A 35 G H21 . 31258 1 258 . 1 . 1 19 19 G H22 H 1 6.239 0.00 . . . . . . A 35 G H22 . 31258 1 259 . 1 . 1 19 19 G C1' C 13 90.262 0.00 . 1 . . . . A 35 G C1' . 31258 1 260 . 1 . 1 19 19 G C8 C 13 135.478 0.00 . 1 . . . . A 35 G C8 . 31258 1 261 . 1 . 1 19 19 G N1 N 15 147.678 0.00 . 1 . . . . A 35 G N1 . 31258 1 262 . 1 . 1 19 19 G N2 N 15 74.767 0.01 . 1 . . . . A 35 G N2 . 31258 1 263 . 1 . 1 20 20 G H1 H 1 13.654 0.00 . 1 . . . . A 36 G H1 . 31258 1 264 . 1 . 1 20 20 G H1' H 1 5.947 0.00 . 1 . . . . A 36 G H1' . 31258 1 265 . 1 . 1 20 20 G H2' H 1 4.766 0.00 . 1 . . . . A 36 G H2' . 31258 1 266 . 1 . 1 20 20 G H3' H 1 4.630 0.00 . 1 . . . . A 36 G H3' . 31258 1 267 . 1 . 1 20 20 G H4' H 1 4.464 0.00 . 1 . . . . A 36 G H4' . 31258 1 268 . 1 . 1 20 20 G H5' H 1 4.325 0.00 . . . . . . A 36 G H5' . 31258 1 269 . 1 . 1 20 20 G H5'' H 1 4.177 0.00 . . . . . . A 36 G H5'' . 31258 1 270 . 1 . 1 20 20 G H8 H 1 7.649 0.01 . 1 . . . . A 36 G H8 . 31258 1 271 . 1 . 1 20 20 G C1' C 13 89.891 0.00 . 1 . . . . A 36 G C1' . 31258 1 272 . 1 . 1 20 20 G C2' C 13 75.477 0.00 . 1 . . . . A 36 G C2' . 31258 1 273 . 1 . 1 20 20 G C8 C 13 134.285 0.00 . 1 . . . . A 36 G C8 . 31258 1 274 . 1 . 1 20 20 G N1 N 15 147.117 0.00 . 1 . . . . A 36 G N1 . 31258 1 275 . 1 . 1 20 20 G HO2' H 1 6.864 0.00 . 1 . . . . A 36 G HO2' . 31258 1 276 . 1 . 1 21 21 C H1' H 1 5.417 0.00 . 1 . . . . A 37 C H1' . 31258 1 277 . 1 . 1 21 21 C H2' H 1 4.457 0.01 . 1 . . . . A 37 C H2' . 31258 1 278 . 1 . 1 21 21 C H3' H 1 4.127 0.00 . 1 . . . . A 37 C H3' . 31258 1 279 . 1 . 1 21 21 C H4' H 1 4.523 0.00 . 1 . . . . A 37 C H4' . 31258 1 280 . 1 . 1 21 21 C H5 H 1 5.421 0.02 . 1 . . . . A 37 C H5 . 31258 1 281 . 1 . 1 21 21 C H5' H 1 4.321 0.00 . . . . . . A 37 C H5' . 31258 1 282 . 1 . 1 21 21 C H5'' H 1 4.032 0.00 . . . . . . A 37 C H5'' . 31258 1 283 . 1 . 1 21 21 C H6 H 1 7.070 0.01 . 1 . . . . A 37 C H6 . 31258 1 284 . 1 . 1 21 21 C H41 H 1 9.117 0.00 . . . . . . A 37 C H41 . 31258 1 285 . 1 . 1 21 21 C H42 H 1 7.094 0.01 . . . . . . A 37 C H42 . 31258 1 286 . 1 . 1 21 21 C C1' C 13 92.687 0.00 . 1 . . . . A 37 C C1' . 31258 1 287 . 1 . 1 21 21 C C2' C 13 72.896 0.00 . 1 . . . . A 37 C C2' . 31258 1 288 . 1 . 1 21 21 C C3' C 13 71.136 0.00 . 1 . . . . A 37 C C3' . 31258 1 289 . 1 . 1 21 21 C C4' C 13 80.014 0.00 . 1 . . . . A 37 C C4' . 31258 1 290 . 1 . 1 21 21 C C5 C 13 95.816 0.00 . 1 . . . . A 37 C C5 . 31258 1 291 . 1 . 1 21 21 C C5' C 13 64.799 0.02 . 1 . . . . A 37 C C5' . 31258 1 292 . 1 . 1 21 21 C C6 C 13 138.431 0.00 . 1 . . . . A 37 C C6 . 31258 1 293 . 1 . 1 21 21 C N4 N 15 98.814 0.00 . 1 . . . . A 37 C N4 . 31258 1 294 . 1 . 1 21 21 C HO2' H 1 6.814 0.00 . 1 . . . . A 37 C HO2' . 31258 1 295 . 1 . 1 22 22 U H1' H 1 5.557 0.00 . 1 . . . . A 38 U H1' . 31258 1 296 . 1 . 1 22 22 U H2' H 1 4.367 0.00 . 1 . . . . A 38 U H2' . 31258 1 297 . 1 . 1 22 22 U H3 H 1 14.255 0.00 . 1 . . . . A 38 U H3 . 31258 1 298 . 1 . 1 22 22 U H3' H 1 4.595 0.00 . 1 . . . . A 38 U H3' . 31258 1 299 . 1 . 1 22 22 U H5 H 1 5.471 0.02 . 1 . . . . A 38 U H5 . 31258 1 300 . 1 . 1 22 22 U H5' H 1 4.155 0.00 . . . . . . A 38 U H5' . 31258 1 301 . 1 . 1 22 22 U H6 H 1 7.892 0.01 . 1 . . . . A 38 U H6 . 31258 1 302 . 1 . 1 22 22 U C1' C 13 91.553 0.00 . 1 . . . . A 38 U C1' . 31258 1 303 . 1 . 1 22 22 U C2' C 13 72.896 0.00 . 1 . . . . A 38 U C2' . 31258 1 304 . 1 . 1 22 22 U C5 C 13 101.116 0.00 . 1 . . . . A 38 U C5 . 31258 1 305 . 1 . 1 22 22 U C6 C 13 138.978 0.00 . 1 . . . . A 38 U C6 . 31258 1 306 . 1 . 1 22 22 U N3 N 15 163.329 0.00 . 1 . . . . A 38 U N3 . 31258 1 307 . 1 . 1 22 22 U HO2' H 1 6.923 0.00 . 1 . . . . A 38 U HO2' . 31258 1 308 . 1 . 1 23 23 C H1' H 1 5.695 0.00 . 1 . . . . A 39 C H1' . 31258 1 309 . 1 . 1 23 23 C H3' H 1 4.465 0.00 . 1 . . . . A 39 C H3' . 31258 1 310 . 1 . 1 23 23 C H4' H 1 4.585 0.00 . 1 . . . . A 39 C H4' . 31258 1 311 . 1 . 1 23 23 C H5 H 1 5.616 0.01 . 1 . . . . A 39 C H5 . 31258 1 312 . 1 . 1 23 23 C H5' H 1 4.154 0.00 . . . . . . A 39 C H5' . 31258 1 313 . 1 . 1 23 23 C H6 H 1 8.056 0.01 . 1 . . . . A 39 C H6 . 31258 1 314 . 1 . 1 23 23 C H41 H 1 8.443 0.00 . . . . . . A 39 C H41 . 31258 1 315 . 1 . 1 23 23 C H42 H 1 7.189 0.00 . . . . . . A 39 C H42 . 31258 1 316 . 1 . 1 23 23 C C1' C 13 90.849 0.00 . 1 . . . . A 39 C C1' . 31258 1 317 . 1 . 1 23 23 C C2' C 13 73.228 0.00 . 1 . . . . A 39 C C2' . 31258 1 318 . 1 . 1 23 23 C C3' C 13 69.845 0.00 . 1 . . . . A 39 C C3' . 31258 1 319 . 1 . 1 23 23 C C5 C 13 94.447 0.00 . 1 . . . . A 39 C C5 . 31258 1 320 . 1 . 1 23 23 C C6 C 13 139.760 0.00 . 1 . . . . A 39 C C6 . 31258 1 321 . 1 . 1 23 23 C N4 N 15 98.723 0.09 . 1 . . . . A 39 C N4 . 31258 1 322 . 1 . 1 23 23 C HO2' H 1 4.648 0.00 . 1 . . . . A 39 C HO2' . 31258 1 323 . 1 . 1 24 24 U H1' H 1 5.380 0.00 . 1 . . . . A 40 U H1' . 31258 1 324 . 1 . 1 24 24 U H3 H 1 14.348 0.00 . 1 . . . . A 40 U H3 . 31258 1 325 . 1 . 1 24 24 U H5 H 1 5.695 0.00 . 1 . . . . A 40 U H5 . 31258 1 326 . 1 . 1 24 24 U H5' H 1 4.210 0.00 . . . . . . A 40 U H5' . 31258 1 327 . 1 . 1 24 24 U H5'' H 1 4.113 0.00 . . . . . . A 40 U H5'' . 31258 1 328 . 1 . 1 24 24 U H6 H 1 7.596 0.01 . 1 . . . . A 40 U H6 . 31258 1 329 . 1 . 1 24 24 U C1' C 13 92.042 0.00 . 1 . . . . A 40 U C1' . 31258 1 330 . 1 . 1 24 24 U C2' C 13 72.798 0.00 . 1 . . . . A 40 U C2' . 31258 1 331 . 1 . 1 24 24 U C5 C 13 102.309 0.00 . 1 . . . . A 40 U C5 . 31258 1 332 . 1 . 1 24 24 U N3 N 15 163.427 0.00 . 1 . . . . A 40 U N3 . 31258 1 333 . 1 . 1 24 24 U HO2' H 1 4.475 0.00 . 1 . . . . A 40 U HO2' . 31258 1 334 . 1 . 1 25 25 C H1' H 1 4.859 0.00 . 1 . . . . A 41 C H1' . 31258 1 335 . 1 . 1 25 25 C H3' H 1 4.439 0.00 . 1 . . . . A 41 C H3' . 31258 1 336 . 1 . 1 25 25 C H4' H 1 4.319 0.00 . 1 . . . . A 41 C H4' . 31258 1 337 . 1 . 1 25 25 C H5 H 1 5.666 0.00 . 1 . . . . A 41 C H5 . 31258 1 338 . 1 . 1 25 25 C H6 H 1 7.852 0.01 . 1 . . . . A 41 C H6 . 31258 1 339 . 1 . 1 25 25 C H41 H 1 8.230 0.00 . . . . . . A 41 C H41 . 31258 1 340 . 1 . 1 25 25 C H42 H 1 7.344 0.00 . . . . . . A 41 C H42 . 31258 1 341 . 1 . 1 25 25 C C1' C 13 91.846 0.00 . 1 . . . . A 41 C C1' . 31258 1 342 . 1 . 1 25 25 C C2' C 13 72.407 0.00 . 1 . . . . A 41 C C2' . 31258 1 343 . 1 . 1 25 25 C C3' C 13 69.943 0.00 . 1 . . . . A 41 C C3' . 31258 1 344 . 1 . 1 25 25 C C4' C 13 79.545 0.00 . 1 . . . . A 41 C C4' . 31258 1 345 . 1 . 1 25 25 C C5 C 13 95.269 0.00 . 1 . . . . A 41 C C5 . 31258 1 346 . 1 . 1 25 25 C C6 C 13 138.607 0.00 . 1 . . . . A 41 C C6 . 31258 1 347 . 1 . 1 25 25 C N4 N 15 99.616 0.00 . 1 . . . . A 41 C N4 . 31258 1 348 . 1 . 1 25 25 C HO2' H 1 4.048 0.00 . 1 . . . . A 41 C HO2' . 31258 1 349 . 1 . 1 26 26 U H1' H 1 5.373 0.00 . 1 . . . . A 42 U H1' . 31258 1 350 . 1 . 1 26 26 U H3 H 1 13.661 0.01 . 1 . . . . A 42 U H3 . 31258 1 351 . 1 . 1 26 26 U H3' H 1 4.583 0.00 . 1 . . . . A 42 U H3' . 31258 1 352 . 1 . 1 26 26 U H4' H 1 4.320 0.00 . 1 . . . . A 42 U H4' . 31258 1 353 . 1 . 1 26 26 U H5 H 1 5.463 0.00 . 1 . . . . A 42 U H5 . 31258 1 354 . 1 . 1 26 26 U H6 H 1 7.863 0.02 . 1 . . . . A 42 U H6 . 31258 1 355 . 1 . 1 26 26 U C1' C 13 90.379 0.00 . 1 . . . . A 42 U C1' . 31258 1 356 . 1 . 1 26 26 U C2' C 13 73.013 0.00 . 1 . . . . A 42 U C2' . 31258 1 357 . 1 . 1 26 26 U C5 C 13 101.488 0.00 . 1 . . . . A 42 U C5 . 31258 1 358 . 1 . 1 26 26 U C6 C 13 138.939 0.00 . 1 . . . . A 42 U C6 . 31258 1 359 . 1 . 1 26 26 U N3 N 15 161.888 0.00 . 1 . . . . A 42 U N3 . 31258 1 360 . 1 . 1 26 26 U HO2' H 1 4.473 0.00 . 1 . . . . A 42 U HO2' . 31258 1 361 . 1 . 1 27 27 G H1 H 1 12.425 0.01 . 1 . . . . A 43 G H1 . 31258 1 362 . 1 . 1 27 27 G H1' H 1 5.723 0.01 . 1 . . . . A 43 G H1' . 31258 1 363 . 1 . 1 27 27 G H2' H 1 4.453 0.01 . 1 . . . . A 43 G H2' . 31258 1 364 . 1 . 1 27 27 G H8 H 1 7.713 0.00 . 1 . . . . A 43 G H8 . 31258 1 365 . 1 . 1 27 27 G C1' C 13 90.086 0.00 . 1 . . . . A 43 G C1' . 31258 1 366 . 1 . 1 27 27 G C2' C 13 72.407 0.00 . 1 . . . . A 43 G C2' . 31258 1 367 . 1 . 1 27 27 G C8 C 13 134.461 0.00 . 1 . . . . A 43 G C8 . 31258 1 368 . 1 . 1 27 27 G N1 N 15 147.214 0.00 . 1 . . . . A 43 G N1 . 31258 1 369 . 1 . 1 27 27 G HO2' H 1 6.881 0.00 . 1 . . . . A 43 G HO2' . 31258 1 370 . 1 . 1 28 28 C H1' H 1 5.464 0.01 . 1 . . . . A 44 C H1' . 31258 1 371 . 1 . 1 28 28 C H2' H 1 4.222 0.00 . 1 . . . . A 44 C H2' . 31258 1 372 . 1 . 1 28 28 C H3' H 1 4.047 0.00 . 1 . . . . A 44 C H3' . 31258 1 373 . 1 . 1 28 28 C H5 H 1 5.200 0.08 . 1 . . . . A 44 C H5 . 31258 1 374 . 1 . 1 28 28 C H6 H 1 7.647 0.01 . 1 . . . . A 44 C H6 . 31258 1 375 . 1 . 1 28 28 C H41 H 1 8.481 0.00 . . . . . . A 44 C H41 . 31258 1 376 . 1 . 1 28 28 C H42 H 1 6.861 0.01 . . . . . . A 44 C H42 . 31258 1 377 . 1 . 1 28 28 C C1' C 13 91.475 0.00 . 1 . . . . A 44 C C1' . 31258 1 378 . 1 . 1 28 28 C C2' C 13 72.993 0.00 . 1 . . . . A 44 C C2' . 31258 1 379 . 1 . 1 28 28 C C5 C 13 93.997 0.00 . 1 . . . . A 44 C C5 . 31258 1 380 . 1 . 1 28 28 C C6 C 13 138.744 0.00 . 1 . . . . A 44 C C6 . 31258 1 381 . 1 . 1 28 28 C N4 N 15 99.344 0.00 . 1 . . . . A 44 C N4 . 31258 1 382 . 1 . 1 28 28 C HO2' H 1 6.828 0.00 . 1 . . . . A 44 C HO2' . 31258 1 383 . 1 . 1 29 29 C H1' H 1 5.741 0.01 . 1 . . . . A 45 C H1' . 31258 1 384 . 1 . 1 29 29 C H4' H 1 4.156 0.00 . 1 . . . . A 45 C H4' . 31258 1 385 . 1 . 1 29 29 C H5 H 1 5.525 0.05 . 1 . . . . A 45 C H5 . 31258 1 386 . 1 . 1 29 29 C H6 H 1 7.686 0.00 . 1 . . . . A 45 C H6 . 31258 1 387 . 1 . 1 29 29 C H41 H 1 8.363 0.01 . . . . . . A 45 C H41 . 31258 1 388 . 1 . 1 29 29 C H42 H 1 6.959 0.05 . . . . . . A 45 C H42 . 31258 1 389 . 1 . 1 29 29 C C1' C 13 90.301 0.00 . 1 . . . . A 45 C C1' . 31258 1 390 . 1 . 1 29 29 C C2' C 13 74.930 0.00 . 1 . . . . A 45 C C2' . 31258 1 391 . 1 . 1 29 29 C C4' C 13 74.099 . . 1 . . . . A 45 C C4' . 31258 1 392 . 1 . 1 29 29 C C5 C 13 95.366 0.00 . 1 . . . . A 45 C C5 . 31258 1 393 . 1 . 1 29 29 C C6 C 13 139.584 0.00 . 1 . . . . A 45 C C6 . 31258 1 394 . 1 . 1 29 29 C N4 N 15 97.414 0.02 . 1 . . . . A 45 C N4 . 31258 1 395 . 1 . 1 29 29 C HO2' H 1 3.977 0.01 . 1 . . . . A 45 C HO2' . 31258 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 31258 _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 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _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 ; G18H1-C19H41 13.303 8.318 G18H1-C19H42 13.303 6.870 G18H1-C19H6 13.308 7.619 G18H1-G43H1 13.307 12.425 G18H1-G43H1' 13.308 5.681 G18H1-C44H41 13.300 8.481 G18H1-C44H42 13.308 6.859 G18H1-C44H5 13.307 5.148 G18H1-C44H6 13.306 7.660 G18H1-C45H41 13.300 8.362 G18H1-C45H42 13.307 6.931 G18H1-C45H5 13.307 5.456 C19H41-G18H1 8.318 13.303 C19H41-G43H1 8.305 12.428 C19H42-G18H1 6.870 13.303 C19H42-H41 6.870 8.307 C19H42-H42 6.858 6.867 C19H42-H6 6.863 7.615 C19H42-G43H1 6.866 12.426 C19H5-H41 5.229 8.309 C19H5-H42 5.224 6.863 C19H5-G43H1 5.232 12.414 C19H6-G18H1 7.619 13.308 A20H1'-G43H1 5.848 12.424 A20H2-U42H3 6.803 13.656 G21H1-A20H2 12.945 6.801 G21H1-C41H41 12.949 8.228 G21H22-A20H2 6.335 6.803 G21H22-H22 6.334 6.356 C24H41-H41 12.121 12.124 C24H41-H42 12.117 9.355 C24H41-H5 12.125 6.166 C24H41-H6 12.113 7.886 C24H41-G35H8 12.121 8.100 C24H41-G36H1' 12.116 5.945 C24H41-G36H8 12.119 7.639 C24H41-C37H5 12.119 5.405 C24H41-C37H6 12.119 7.055 C24H42-H41 9.355 12.117 C24H42-H42 9.358 9.357 C24H42-H5 9.359 6.162 C24H42-H6 9.359 7.886 C24H42-G35H8 9.358 8.109 C24H42-G36H8 9.355 7.637 C24H42-C37H5 9.348 5.404 C24H42-C37H6 9.355 7.062 C24H5-H41 6.166 12.125 C24H5-H42 6.167 9.362 C24H5-U25H3 6.167 10.863 C24H5-G35H8 6.170 8.105 C24H5-G36H8 6.170 7.638 C24H6-H41 7.886 12.113 C24H6-U25H3 7.868 10.865 C24H6-U31H3 7.884 11.030 U25H3-C24H5 10.860 6.168 U25H3-C24H6 10.855 7.886 U25H3-H3 10.865 10.858 U25H3-G26H21 10.851 8.308 U25H5-C29H41 6.175 8.811 U25H5-C29H42 6.174 6.736 U25H5-C37H41 6.175 9.119 U25H5-C37H42 6.169 7.081 G26H1-H1 12.636 12.635 G26H1-H1' 12.635 5.761 G26H1-H21 12.636 8.307 G26H1-H22 12.641 6.979 G26H1-A27H1' 12.636 6.171 G26H1-A27H2 12.633 7.531 G26H1-A27H8 12.637 7.836 G26H1-U38H3 12.635 14.254 G26H1-C39H1' 12.634 5.691 G26H1-C39H41 12.637 8.441 G26H1-C39H42 12.637 7.186 G26H1-C39H5 12.632 5.617 G26H1-U40H1' 12.634 5.385 G26H1-U40H1' 12.634 5.385 G26H1'-H1 5.761 12.635 G26H21-U25H3 8.299 10.865 G26H21-H1 8.307 12.636 G26H21-U38H3 8.309 14.259 G26H22-H1 6.979 12.641 G26H22-H21 6.172 8.310 A27H1'-G26H1 6.171 12.636 A27H1'-G26H21 6.172 8.312 A27H1'-G26H22 6.171 6.977 A27H1'-HO2' 6.175 6.839 A27H1'-U38H3 6.172 14.257 A27H2-G26H1 7.531 12.633 A27H2-G28H1 7.531 13.258 A27H2-U38H3 7.531 14.254 A27H2'-HO2' 4.808 6.860 A27H8-G26H1 7.836 12.637 A27H8-G26H21 7.840 8.310 A27H8-H8 7.838 7.834 G28H1-U25H5 13.260 6.174 G28H1-A27H2 13.258 7.531 G28H1-H1 13.262 13.257 G28H1-H1 13.257 13.262 G28H1-H1' 13.260 5.761 G28H1-H21 13.254 8.529 G28H1-H22 13.264 6.202 G28H1-C29H1' 13.253 5.576 G28H1-C29H41 13.258 8.816 G28H1-C29H42 13.263 6.740 G28H1-C29H5 13.263 5.303 G28H1-C29H6 13.256 7.305 G28H1-G36H1 13.257 13.655 G28H1-C37H41 13.264 9.119 G28H1-C37H42 13.262 7.101 G28H1-C37H5 13.263 5.406 G28H1-C37H6 13.263 7.062 G28H1-U38H1' 13.265 5.547 G28H1-U38H3 13.257 14.252 G28H1-U38H5 13.262 5.498 G28H1-U38H6 13.258 7.899 G28H1'-H1 5.761 13.260 G28H1'-HO2' 5.764 6.926 G28H1'-U38H3 5.761 14.257 G28H2'-HO2' 4.446 6.929 G28H21-H1 8.529 13.254 G28H21-G36H1 8.366 13.653 G28H22-H1 6.202 13.264 G28H22-H21 6.200 8.528 G28H22-H22 6.203 6.197 G28H8-U38H3 7.081 14.258 C29H1'-G28H1 5.576 13.253 C29H1'-HO2' 5.577 6.754 C29H1'-G36H1 5.580 13.647 C29H2'-HO2' 4.532 6.754 C29H41-U25H3 8.703 10.858 C29H41-G28H1 8.816 13.258 C29H41-H41 8.814 8.808 C29H41-H42 8.809 6.739 C29H41-H6 8.814 7.301 C29H41-C30H41 8.817 8.367 C29H41-C30H42 8.810 6.935 C29H41-C30H6 8.809 7.576 C29H41-G35H1 8.808 12.828 C29H41-G36H1 8.811 13.659 C29H41-C37H6 8.808 7.112 C29H42-G28H1 6.740 13.263 C29H42-G35H1 6.737 12.827 C29H42-G36H1 6.740 13.653 C29H5-G28H1 5.303 13.263 C29H5-H41 5.300 8.812 C29H5-H42 5.298 6.742 C29H5-G35H1 5.305 12.830 C29H5-G36H1 5.309 13.656 C29H5-C37H41 5.296 9.120 C29H6-G28H1 7.305 13.256 C29H6-G36H1 7.308 13.654 C30H1'-G35H1 5.569 12.820 C30H41-C29H42 8.360 6.740 C30H41-C29H6 8.361 7.306 C30H41-H41 8.359 8.365 C30H41-H42 8.365 6.933 C30H41-H6 8.366 7.578 C30H41-U31H3 8.364 11.030 C30H41-U31H3 8.369 11.014 C30H41-G35H1 8.366 12.828 C30H42-U31H3 6.939 11.015 C30H42-G35H1 6.932 12.828 C30H42-G36H1 6.926 13.654 C30H5-C29H42 5.445 6.741 C30H5-H41 5.441 8.360 C30H5-H42 5.451 6.934 C30H5-U31H3 5.447 11.025 C30H5-G35H1 5.438 12.821 C30H6-U31H3 7.565 11.022 C30H6-G35H1 7.568 12.822 C30H6-G36H1 7.574 13.660 U31H1'-G35H21 5.435 8.480 U31H3-C30H41 11.014 8.369 U31H3-C30H42 11.015 6.939 U31H3-C30H5 11.025 5.447 U31H3-C30H6 11.022 7.565 U31H3-H3 11.011 11.032 G32H1-H22 10.783 6.295 G32H1-H22 10.980 6.519 G32H22-U31H6 6.512 7.564 G32H22-H1 6.519 10.980 G32H22-H22 6.512 6.515 G33H1-H22 10.783 6.295 G33H22-H1 6.295 10.783 G33H22-H22 6.297 6.291 G34H1-H1 9.966 10.000 G34H1-G35H1 9.966 12.823 G34H1'-H8 5.985 7.986 G34H1'-G35H8 5.993 8.109 G34H22-H1 6.511 10.973 G34H22-H1 6.519 10.980 G35H1-U25H5 12.819 6.169 G35H1-C29H41 12.828 8.808 G35H1-C29H42 12.827 6.737 G35H1-C30H1 12.820 5.461 G35H1-C30H1' 12.820 5.569 G35H1-C30H41 12.828 8.366 G35H1-C30H42 12.828 6.932 G35H1-C30H5 12.821 5.438 G35H1-C30H6 12.822 7.568 G35H1-H1 12.823 12.824 G35H1-H21 12.825 8.471 G35H1-H22 12.823 6.242 G35H1-G36H1 12.818 13.653 G35H1-G36H1' 12.823 5.945 G35H1-G36H8 12.818 7.640 G35H21-H1 8.471 12.825 G35H21-H21 8.487 8.477 G35H22-C30H41 6.237 8.367 G35H22-U31H6 6.239 7.566 G35H22-H1 6.242 12.823 G35H22-H21 6.232 8.482 G35H22-H22 6.240 6.245 G35H22-G36H1 6.242 13.645 G36H1-U25H5 13.652 6.170 G36H1-G28H1 13.655 13.257 G36H1-G28H21 13.653 8.366 G36H1-C29H1' 13.647 5.580 G36H1-C29H41 13.659 8.811 G36H1-C29H42 13.653 6.740 G36H1-C29H5 13.656 5.309 G36H1-C29H6 13.654 7.308 G36H1-C30H42 13.654 6.926 G36H1-C30H5 13.653 5.453 G36H1-C30H6 13.660 7.574 G36H1-G35H1 13.653 12.818 G36H1-H1 13.653 13.651 G36H1-H1' 13.656 5.946 G36H1-C37H41 13.652 9.118 G36H1-C37H42 13.660 7.100 G36H1-C37H5 13.655 5.403 G36H1-C37H6 13.653 7.054 G36H1'-C24H41 5.945 12.116 G36H1'-G35H1 5.945 12.823 G36H1'-G35H21 5.945 8.480 G36H1'-H1 5.946 13.656 G36H1'-H8 5.954 7.639 G36H1'-HO2' 5.947 6.864 G36H1'-C37H6 5.944 7.064 G36H22-H1 6.339 13.654 G36H8-C24H41 7.639 12.119 G36H8-G35H8 7.638 8.106 G36H8-H8 7.633 7.638 C37H1'-HO2' 5.404 6.812 C37H2'-HO2' 4.473 6.816 C37H41-U25H3 9.118 10.870 C37H41-U25H6 9.122 8.313 C37H41-A27H2 9.121 7.530 C37H41-G28H1 9.119 13.264 C37H41-C29H41 9.123 8.808 C37H41-C29H42 9.121 6.739 C37H41-G36H1 9.118 13.652 C37H41-H41 9.116 9.117 C37H41-H42 9.118 7.087 C37H41-U38H3 9.107 14.256 C37H41-U38H6 9.123 7.895 C37H42-U25H3 7.092 10.865 C37H42-G28H1 7.101 13.262 C37H42-G36H1 7.100 13.660 C37H5-C24H41 5.405 12.119 C37H5-G28H1 5.406 13.263 C37H5-G36H1 5.403 13.655 C37H5-H41 5.405 9.113 C37H5-H42 5.409 7.085 C37H5-H6 5.406 7.061 C37H5-U38H3 5.404 14.253 C37H6-G28H1 7.062 13.263 C37H6-G36H1 7.054 13.653 U38H1'-G28H21 5.559 8.530 U38H1'-HO2' 5.549 6.923 U38H3-G26H1 14.254 12.635 U38H3-G26H21 14.259 8.309 U38H3-A27H1' 14.257 6.172 U38H3-A27H2 14.254 7.531 U38H3-G28H1 14.252 13.257 U38H3-G28H1' 14.257 5.761 U38H3-G28H8 14.258 7.081 U38H3-C37H41 14.256 9.107 U38H3-C37H5 14.253 5.404 U38H3-H1' 14.254 5.549 U38H3-H3 14.255 14.257 U38H3-H5 14.259 5.495 U38H3-H6 14.257 7.904 U38H3-C39H1' 14.258 5.697 U38H3-C39H42 14.254 7.190 U38H3-C39H5 14.258 5.616 U38H5-H3 5.495 14.259 U38H6-G28H1 7.899 13.258 U38H6-H3 7.904 14.257 C39H1'-G26H1 5.691 12.634 C39H41-G26H1 8.441 12.637 C39H42-C24H42 7.183 9.703 C39H42-G26H1 7.186 12.637 C39H42-U38H3 7.190 14.254 C39H42-H41 7.193 8.442 C39H42-H42 7.195 7.191 C39H42-H6 7.192 8.076 C39H5-U25H3 5.635 10.864 C39H5-G26H1 5.617 12.632 C39H5-H41 5.621 8.440 C39H5-H42 5.620 7.188 U40H1'-G26H1 5.385 12.634 U40H1'-G26H1 5.385 12.634 U40H1'-G26H22 5.385 6.982 U40H6-H6 7.582 7.582 C41H41-G21H1 8.228 12.949 C41H41-U42H3 8.233 13.661 C41H5-H41 5.661 8.229 C41H6-H41 7.844 8.232 C41H6-H6 7.841 7.850 U42H3-A20H2 13.656 6.803 U42H3-C41H41 13.661 8.233 U42H3-H6 13.654 7.900 U42H6-H3 7.900 13.654 G43H1-G18H1 12.425 13.307 G43H1-C19H41 12.428 8.305 G43H1-C19H42 12.426 6.866 G43H1-C19H6 12.422 7.616 G43H1-A20H1' 12.424 5.848 G43H1-A20H2 12.437 6.811 G43H1-A20H8 12.434 7.853 G43H1-H1 12.424 12.423 G43H1-C44H1' 12.418 5.449 G43H1-C44H41 12.427 8.483 G43H1-C44H42 12.432 6.859 G43H1-C44H5 12.424 5.451 G43H1-C44H6 12.426 7.663 G43H1-C45H41 12.421 8.367 G43H1'-G18H1 5.681 13.308 G43H1'-HO2' 5.727 6.879 G43H2'-HO2' 4.449 6.883 C44H1'-G43H1 5.449 12.418 C44H1'-HO2' 5.452 6.825 C44H2'-HO2' 4.222 6.831 C44H41-G18H1 8.481 13.300 C44H41-G43H1 8.483 12.427 C44H41-H41 8.481 8.479 C44H42-G18H1 6.859 13.308 C44H42-G43H1 6.859 12.432 C44H42-H41 6.869 8.483 C44H42-H42 6.863 6.867 C44H5-G18H1 5.148 13.307 C44H5-G43H1 5.451 12.424 C44H5-H41 5.149 8.483 C44H5-H42 5.147 6.862 C44H5-H6 5.152 7.664 C44H6-G18H1 7.660 13.306 C44H6-H41 7.656 8.485 C44H6-H6 7.655 7.655 C45H41-G18H1 8.362 13.300 C45H41-G43H1 8.367 12.421 C45H42-G18H1 6.931 13.307 C45H42-H41 6.930 8.378 C45H42-H42 6.929 6.931 C45H5-G18H1 5.456 13.307 C45H5-H41 5.435 8.335 C45H5-H42 5.439 7.034 ; save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 31258 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 6 _Spectral_peak_list.Sample_label $sample_6 _Spectral_peak_list.Sample_condition_list_ID 6 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_6 _Spectral_peak_list.Chem_shift_reference_ID 2 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_2 _Spectral_peak_list.Experiment_ID 11 _Spectral_peak_list.Experiment_name '2D 1H-13C CT-HSQC aliphatic' _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 3.8' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; G17H2'-H1' 4.905 5.792 G17H2'-H2' 4.902 4.904 G17H2'-H8 4.897 8.182 G17H2'-G18H1' 4.905 5.865 G17H2'-G18H8 4.901 7.699 G17H3'-H1' 4.734 5.791 G17H3'-H2' 4.736 4.903 G17H3'-H8 4.733 8.183 G17H3'-G18H8 4.734 7.700 G17H4'-H1' 4.565 5.790 G17H4'-H2' 4.564 4.903 G17H4'-H8 4.402 8.183 G17H4'-H8 4.570 8.183 G17H5'-H1' 4.272 5.794 G17H5'-H2' 4.272 4.904 G17H5'-H8 4.273 8.183 G17H8-H1' 8.182 5.777 G17H8-G18H8 8.161 7.699 G18H1'-H1' 5.864 5.866 G18H1'-H8 5.865 7.701 G18H1'-C19H5 5.865 5.279 G18H1'-C19H6 5.863 7.613 G18H1'-C44H1' 5.864 5.469 G18H2'-H1' 4.602 5.868 G18H2'-H8 4.599 7.700 G18H2'-C19H6 4.599 7.613 G18H3'-H1' 4.733 5.865 G18H5'-H1' 4.285 5.865 G18H5'-H8 4.284 7.700 G18H5''-H1' 4.136 5.865 G18H8-G17H1' 7.702 5.784 G18H8-G17H8 7.697 8.183 G18H8-H1' 7.701 5.865 G18H8-C19H5 7.699 5.278 C19H1'-G18H1' 5.513 5.864 C19H1'-H1' 5.511 5.514 C19H1'-H5 5.516 5.284 C19H1'-H6 5.513 7.616 C19H1'-A20H8 5.513 7.848 C19H2'-H1' 4.599 5.513 C19H2'-H5 4.600 5.278 C19H2'-H6 4.620 7.632 C19H2'-A20H1' 4.601 5.863 C19H2'-A20H8 4.598 7.849 C19H5-G18H1' 5.279 5.865 C19H5-G18H8 5.278 7.699 C19H5-H1' 5.279 5.513 C19H5-H5 5.277 5.281 C19H5-H6 5.278 7.610 C19H5-A20H8 5.277 7.850 C19H6-G18H1' 7.613 5.863 C19H6-H1' 7.616 5.513 C19H6-H5 7.610 5.278 C19H6-A20H8 7.609 7.851 A20H1'-H1' 5.867 5.867 A20H1'-H2 5.857 6.844 A20H1'-H8 5.860 7.854 A20H1'-G21H8 5.857 7.232 A20H2-H1' 6.844 5.857 A20H2-G21H1' 6.844 5.701 A20H2-G21H8 6.845 7.236 A20H2-U40H1' 6.845 5.373 A20H2-G43H1' 6.844 5.729 A20H2'-H1' 4.513 5.862 A20H2'-H2 4.510 6.844 A20H2'-H8 4.513 7.847 A20H2'-G21H1' 4.510 5.696 A20H2'-G21H8 4.510 7.232 A20H3'-H1' 4.563 5.860 A20H3'-H2 4.586 6.843 A20H3'-H8 4.586 7.852 A20H3'-G21H8 4.583 7.234 A20H4'-H1' 4.514 5.863 A20H4'-H8 4.510 7.855 A20H5'-H1' 4.456 5.864 A20H5'-H8 4.150 7.852 A20H5''-H1' 4.149 5.863 A20H8-C19H1' 7.848 5.513 A20H8-C19H5 7.850 5.277 A20H8-C19H6 7.859 7.632 A20H8-H1' 7.854 5.860 A20H8-G21H8 7.844 7.232 G21H1'-A20H2 5.701 6.844 G21H1'-H1' 5.703 5.700 G21H1'-H8 5.695 7.233 G21H2'-A20H2 3.888 6.842 G21H2'-H1' 3.885 5.695 G21H2'-H8 3.886 7.235 G21H8-A20H1' 7.232 5.857 G21H8-A20H2 7.236 6.845 G21H8-A20H8 7.243 7.849 G21H8-H1' 7.233 5.695 A22H1'-H1' 6.111 6.112 A22H1'-H8 6.117 8.319 A22H2'-H1' 4.755 6.117 A22H2'-H3' 4.751 4.824 A22H2'-H8 4.754 8.316 A22H3'-H1' 4.825 6.117 A22H3'-H3' 4.823 4.824 A22H3'-H8 4.822 8.315 A22H4'-H1' 4.448 6.117 A22H4'-H3' 4.448 4.826 A22H5'-H1' 4.190 6.115 A22H5'-H3' 4.191 4.825 A22H5'-H8 4.196 8.308 A22H5''-H1' 4.188 6.114 A22H5''-H3' 4.190 4.825 A22H8-H1' 8.319 6.117 U23H1'-A22H2' 6.083 4.755 U23H1'-H1' 6.064 6.068 U23H1'-H6 6.071 7.960 U23H1'-C24H5 6.065 6.188 U23H1'-C24H6 6.064 7.896 U23H2'-H1' 4.531 6.069 U23H2'-H5 4.530 5.994 U23H2'-H6 4.529 7.960 U23H3'-H1' 4.680 6.070 U23H3'-H5 4.685 5.994 U23H3'-H6 4.680 7.960 U23H3'-C24H5 4.683 6.189 U23H4'-H1' 4.475 6.068 U23H4'-H6 4.470 7.963 U23H5-H5 5.991 5.995 U23H5-H6 5.996 7.960 U23H5'-H1' 4.218 6.068 U23H5'-H5 4.214 5.993 U23H5'-H6 4.217 7.957 U23H6-H1' 7.960 6.071 U23H6-H5 7.960 5.996 C24H1'-H1' 5.629 5.631 C24H1'-H5 5.629 6.187 C24H1'-H6 5.624 7.893 C24H1'-U25H5 5.627 6.107 C24H1'-U25H6 5.627 8.165 C24H2'-H1' 4.258 5.630 C24H2'-H5 4.257 6.187 C24H2'-H6 4.259 7.895 C24H3'-H1' 4.596 5.630 C24H3'-H5 4.592 6.193 C24H3'-H6 4.592 7.893 C24H4'-H1' 4.710 5.628 C24H4'-H6 4.712 7.894 C24H5-H1' 6.187 5.629 C24H5-H5 6.190 6.189 C24H5-H6 6.189 7.894 C24H5'-U23H1' 3.902 6.067 C24H5'-H1' 3.903 5.629 C24H5'-H5 3.904 6.187 C24H5'-H5'' 3.901 3.772 C24H5'-H6 3.905 7.897 C24H5''-H1' 3.772 5.628 C24H5''-H5 3.773 6.187 C24H5''-H5' 3.772 3.901 C24H5''-H6 3.774 7.897 C24H6-U23H1' 7.893 6.064 C24H6-H2' 7.893 5.624 C24H6-H5 7.894 6.189 U25H1'-A22H2 3.940 8.462 U25H1'-H1' 3.937 3.941 U25H1'-H5 3.937 6.112 U25H1'-H6 3.942 8.164 U25H2'-H5 4.684 6.110 U25H2'-H5'' 4.691 3.516 U25H2'-H6 4.688 8.164 U25H3'-H5 4.394 6.110 U25H3'-H5'' 4.398 3.514 U25H3'-H6 4.396 8.165 U25H5-H5 6.112 6.111 U25H5-H6 6.110 8.161 U25H5'-H5 4.007 6.110 U25H5'-H5'' 4.003 3.514 U25H5'-H6 4.003 8.163 U25H5''-C24H1' 3.512 5.626 U25H5''-H5 3.513 6.108 U25H5''-H5' 3.513 4.004 U25H5''-H6 3.515 8.163 U25H6-C24H1' 8.165 5.627 U25H6-H5 8.161 6.110 G26H1'-H1' 5.760 5.760 G26H1'-H2' 5.748 5.109 G26H1'-H8 5.758 7.851 G26H1'-A27H8 5.768 7.851 G26H2'-H1' 5.109 5.748 G26H2'-H2' 5.111 5.110 G26H2'-H8 5.108 7.848 G26H2'-A27H1' 5.108 6.175 G26H2'-A27H8 5.108 7.851 G26H3'-H1' 4.874 5.744 G26H3'-H2' 4.873 5.111 G26H4'-H2' 4.578 5.110 G26H5'-H2' 4.180 5.111 G26H5''-H2' 4.111 5.111 G26H5''-H3' 4.112 4.866 G26H8-H1' 7.851 5.758 G26H8-H2' 7.848 5.108 A27H1'-G26H2' 6.175 5.108 A27H1'-H1' 6.177 6.177 A27H1'-H2 6.175 7.542 A27H1'-H8 6.176 7.852 A27H1'-G28H1' 6.176 5.802 A27H1'-G28H8 6.175 7.262 A27H2-H1' 7.542 6.175 A27H2-G28H1' 7.543 5.798 A27H2-G28H8 7.544 7.262 A27H2-G28H8 7.544 7.262 A27H2-G28H8 7.544 7.262 A27H2-U38H1' 7.538 5.560 A27H2-C39H1' 7.541 5.694 A27H2-C39H5 7.540 5.612 A27H2-C39H6 7.544 8.058 A27H2'-H1' 4.758 6.175 A27H2'-H2 4.760 7.540 A27H2'-H8 4.761 7.856 A27H2'-G28H1' 4.759 5.804 A27H2'-G28H8 4.762 7.260 A27H3'-H1' 4.855 6.176 A27H3'-H8 4.858 7.848 A27H3'-G28H8 4.859 7.263 A27H4'-H1' 4.599 6.177 A27H4'-H2 4.593 7.542 A27H4'-G28H8 4.591 7.263 A27H5'-H1' 4.536 6.182 A27H5''-H1' 4.186 6.178 A27H8-G26H1' 7.851 5.768 A27H8-G26H2' 7.851 5.108 A27H8-H1' 7.852 6.176 A27H8-G28H8 7.848 7.260 G28H1'-A27H1' 5.802 6.176 G28H1'-A27H2 5.798 7.543 G28H1'-H1' 5.800 5.803 G28H1'-H8 5.803 7.261 G28H1'-C29H5 5.802 5.258 G28H1'-C29H6 5.804 7.351 G28H2'-A27H2 4.472 7.539 G28H2'-H1' 4.479 5.802 G28H2'-H8 4.478 7.262 G28H2'-C29H1' 4.475 5.587 G28H2'-C29H6 4.480 7.348 G28H5'-H8 4.358 7.262 G28H5''-H1' 4.049 5.803 G28H5''-H8 4.042 7.262 G28H8-A27H1' 7.262 6.175 G28H8-A27H2 7.259 7.538 G28H8-A27H8 7.257 7.852 G28H8-H1' 7.261 5.803 G28H8-C29H5 7.262 5.259 C29H1'-G28H1' 5.582 5.804 C29H1'-H1' 5.580 5.583 C29H1'-H5 5.587 5.258 C29H1'-H6 5.586 7.349 C29H1'-C30H5 5.580 5.491 C29H1'-C30H6 5.581 7.596 C29H2'-H1' 4.479 5.586 C29H2'-H5 4.477 5.258 C29H2'-H6 4.479 7.349 C29H2'-C30H6 4.481 7.597 C29H3'-H1' 4.346 5.588 C29H3'-H6 4.347 7.349 C29H3''-H5 4.349 5.257 C29H4'-H1' 4.429 5.589 C29H4'-H5 4.427 5.259 C29H4'-H6 4.427 7.350 C29H5-G28H1' 5.258 5.802 C29H5-G28H8 5.259 7.262 C29H5-H1' 5.258 5.587 C29H5-H5 5.257 5.258 C29H5-H6 5.259 7.349 C29H5-C30H5 5.259 5.492 C29H5'-H1' 4.537 5.586 C29H5'-H6 4.530 7.349 C29H5''-H1' 4.058 5.587 C29H5''-H5 4.057 5.259 C29H5''-H6 4.058 7.350 C29H6-G28H1' 7.351 5.804 C29H6-H1' 7.349 5.586 C29H6-H5 7.349 5.259 C29H6-C30H6 7.347 7.594 C305-C29H6 5.491 7.350 C30H1'-H1' 5.596 5.600 C30H1'-H6 5.609 7.596 C30H2'-H1' 4.481 5.588 C30H2'-H6 4.493 7.595 C30H2'-U31H1' 4.495 5.444 C30H5-C29H1' 5.486 5.578 C30H5-C29H5 5.492 5.259 C30H5-C29H6 7.350 5.491 C30H5-H5 5.491 5.493 C30H5-H6 5.492 7.596 C30H6-C29H1' 7.596 5.586 C30H6-C29H6 7.599 7.351 C30H6-H1' 7.596 5.609 C30H6-H5 7.596 5.492 U31H1'-H1' 5.444 5.444 U31H1'-H6 5.442 7.599 U31H1'-G32H8 5.438 7.863 U31H1'-G33H8 5.437 7.890 U31H2'-H6 4.206 7.601 U31H2'-H6 4.204 5.443 U31H2'-G32H1' 4.204 5.556 U31H2'-G32H8 4.205 7.860 U31H5-H6 5.563 7.599 U31H6-H1' 7.599 5.442 U31H6-H5 7.599 5.563 U31H6-G32H8 7.606 7.859 G32H1'-H1' 5.561 5.556 G32H1'-H8 5.558 7.858 G32H2'-H1' 4.760 5.557 G32H2'-H8 4.772 7.868 G32H2'-G33H8 4.772 7.885 G32H5'-H1' 3.842 5.559 G32H5'-H8 3.842 7.857 G32H5'-G33H1' 3.841 5.753 G32H5'-G33H8 3.841 7.884 G32H5'-G34H1' 3.841 5.969 G32H5'-G34H3' 3.845 5.199 G32H5'-G34H8 3.841 7.971 G32H5''-H1' 3.583 5.557 G32H5''-H8 3.584 7.858 G32H5''-G33H1' 3.582 5.757 G32H5''-G33H1' 3.578 5.967 G32H5''-G33H8 3.585 7.882 G32H5''-G34H8 3.582 7.971 G32H8-U31H1' 7.863 5.438 G32H8-U31H6 7.873 7.600 G32H8-H1' 7.858 5.558 G33H1'-H1' 5.761 5.760 G33H1'-H8 5.755 7.884 G33H1'-G34H1' 5.758 5.969 G33H1'-G34H8 5.755 7.971 G33H2'-H1' 4.618 5.756 G33H2'-H3' 4.621 4.771 G33H2'-H8 4.615 7.882 G33H2'-G34H1' 4.620 5.971 G33H3'-H1' 4.774 5.754 G33H3'-H3' 4.766 4.768 G33H3'-G34H8 4.775 7.970 G33H8-U31H1' 7.890 5.437 G33H8-H1' 7.884 5.755 G34H1'-H3' 5.970 5.195 G34H1'-H8 5.968 7.971 G34H1'-G35H8 5.966 8.120 G34H2'-H1' 4.835 5.968 G34H2'-H2' 4.834 4.837 G34H2'-H3' 4.835 5.199 G34H2'-H8 4.836 7.970 G34H2'-G35H8 4.833 8.121 G34H3'-G33H1' 5.196 5.757 G34H3'-H1' 5.195 5.970 G34H3'-H3' 5.192 5.196 G34H3'-H8 5.197 7.970 G34H3'-G35H8 5.195 8.124 G34H4'-H1' 4.532 5.970 G34H4'-H3' 4.529 5.196 G34H4'-H8 4.534 7.970 G34H5'-H1' 4.268 5.969 G34H5'-H8 4.268 7.971 G34H5''-H1' 4.199 5.969 G34H5''-H8 4.198 7.970 G34H8-G33H1' 7.971 5.755 G34H8-H1' 7.971 5.968 G34H8-H3' 7.970 5.197 G35H5'-G34H3' 4.270 5.196 G35H5''-G34H3' 4.361 5.196 G35H8-G34H1' 8.120 5.966 G35H8-G34H3' 8.124 5.195 G36H1'-H1' 5.948 5.948 G36H1'-H8 5.946 7.667 G36H1'-C37H1' 5.949 5.417 G36H1'-C37H6 5.947 7.072 G36H2'-H1' 4.766 5.944 G36H2'-H8 4.765 7.671 G36H2'-C37H1' 4.765 5.417 G36H2'-C37H5 4.766 5.447 G36H2'-C37H6 4.765 7.072 G36H3'-H1' 4.632 5.946 G36H3'-H8 4.630 7.669 G36H3'-C37H5 4.630 5.447 G36H3'-C37H6 4.628 7.072 G36H4'-H1' 4.464 5.947 G36H5'-H1' 4.325 5.945 G36H5''-H1' 4.180 5.946 G36H5''-H8 4.174 7.663 G36H8-H1' 7.667 5.946 C37H1'-G36H1' 5.419 5.945 C37H1'-H1' 5.422 5.420 C37H1'-H6 5.421 7.076 C37H1'-U38H6 5.415 7.889 C37H2'-H1' 4.454 5.416 C37H2'-H6 4.453 7.073 C37H2'-U38H6 4.454 7.885 C37H3'-H1' 4.127 5.417 C37H3'-H6 4.128 7.074 C37H4'-H1' 4.525 5.417 C37H4'-H6 4.521 7.075 C37H5-G36H1' 5.441 5.944 C37H5-H5 5.444 5.445 C37H5-H6 5.449 7.075 C37H5'-H1' 4.322 5.418 C37H5'-H6 4.323 7.073 C37H5''-G36H1' 4.033 5.945 C37H5''-H1' 4.031 5.416 C37H5''-H6 4.031 7.073 C37H6-G36H1' 7.072 5.947 C37H6-H1' 7.076 5.421 C37H6-H5 7.075 5.449 C37H6-U38H6 7.074 7.885 U38H1'-A27H2 5.556 7.541 U38H1'-H1' 5.560 5.561 U38H1'-H6 5.560 7.887 U38H1'-C39H1' 5.561 5.696 U38H1'-C39H6 5.558 8.056 U38H2'-A27H2 4.365 7.541 U38H2'-H1' 4.369 5.557 U38H2'-H6 4.367 7.886 U38H2'-C39H1' 4.367 5.695 U38H2'-C39H6 4.368 8.056 U38H3'-H1' 4.599 5.556 U38H3'-C39H6 4.591 8.053 U38H5-H5 5.457 5.457 U38H5-H6 5.458 7.888 U38H5-C39H5 5.457 5.613 U38H5'-H1' 4.155 5.556 U38H6-C37H1' 7.889 5.415 U38H6-C37H6 7.888 7.076 U38H6-H1' 7.887 5.560 U38H6-H5 7.888 5.458 U38H6-C39H6 7.894 8.058 C39H1'-A27H2 5.694 7.541 C39H1'-H1' 5.699 5.700 C39H1'-H6 5.695 8.053 C39H1'-U40H1' 5.693 5.380 C39H1'-U40H6 5.694 7.592 C39H2'-A27H2 4.649 7.543 C39H2'-H1' 4.648 5.695 C39H2'-H6 4.648 8.054 C39H2'-U40H1' 4.650 5.381 C39H2'-U40H6 4.647 7.595 C39H3'-H1' 4.466 5.695 C39H3'-H6 4.465 8.055 C39H4'-H1' 4.585 5.695 C39H5-A27H2 5.612 7.540 C39H5-H5 5.614 5.611 C39H5-H6 5.614 8.054 C39H5'-H1' 4.157 5.697 C39H5'-H6 4.151 8.055 C39H6-A27H2 8.055 7.540 C39H6-U38H1' 8.056 5.558 C39H6-U38H6 8.058 7.894 C39H6-H1' 8.053 5.695 C39H6-H5 8.054 5.614 U40H1'-A20H2 5.373 6.845 U40H1'-C39H1' 5.380 5.693 U40H1'-H1' 5.380 5.381 U40H1'-H2' 5.379 4.473 U40H1'-H5 5.376 5.700 U40H1'-H6 5.380 7.607 U40H1'-C41H6 5.376 7.854 U40H2'-H1' 4.473 5.379 U40H2'-C41H6 4.473 7.862 U40H5-H1' 5.700 5.376 U40H5-H6 5.691 7.602 U40H5'-H1' 4.210 5.381 U40H5''-H1' 4.113 5.378 U40H6-C39H1' 7.592 5.694 U40H6-H1' 7.607 5.380 U40H6-H5 7.602 5.691 C41H1'-H6 4.858 7.847 C41H1'-U42H6 4.856 7.846 C41H2'-H6 4.048 7.852 C41H2'-U42H1' 4.047 5.374 C41H2'-U42H6 4.053 7.855 C41H3'-H6 4.441 7.855 C41H4'-H6 4.319 7.853 C41H5-H5 5.667 5.665 C41H5-H6 5.670 7.852 C41H5-U42H1' 5.664 5.376 C41H6-U40H1' 7.854 5.376 C41H6-H5 7.852 5.670 U42H1'-C41H5 5.376 5.664 U42H1'-H1' 5.374 5.375 U42H1'-H6 5.376 7.853 U42H1'-G43H1' 5.375 5.726 U42H1'-G43H8 5.373 7.712 U42H2'-H1' 4.471 5.376 U42H2'-H6 4.476 7.862 U42H2'-G43H1' 4.474 5.734 U42H2'-G43H8 4.471 7.713 U42H3'-H1' 4.583 5.371 U42H4'-H1' 4.317 5.372 U42H4'-H6 4.320 7.855 U42H4'-G43H8 4.322 7.711 U42H5-C41H5 5.466 5.667 U42H5-H6 5.463 7.857 U42H6-H1' 7.853 5.376 U42H6-H5 7.857 5.463 G43H1'-A20H2 5.729 6.844 G43H1'-U42H1' 5.721 5.370 G43H1'-H1' 5.727 5.728 G43H1'-H8 5.725 7.715 G43H1'-C44H5 5.725 5.186 G43H1'-C44H6 5.726 7.640 G43H2'-H1' 4.453 5.733 G43H2'-H8 4.447 7.712 G43H2'-C44H1' 4.452 5.465 G43H2'-C44H6 4.450 7.647 G43H8-U42H1' 7.712 5.373 G43H8-H1' 7.715 5.725 G43H8-C44H5 7.713 5.186 C44H1'-G43H1' 5.466 5.726 C44H1'-H1' 5.465 5.469 C44H1'-H5 5.469 5.183 C44H1'-H6 5.465 7.640 C44H1'-C45H6 5.466 7.687 C44H2'-H1' 4.221 5.467 C44H2'-H6 4.221 7.639 C44H2'-C45H1' 4.223 5.728 C44H2'-C45H6 4.224 7.686 C44H3'-H1' 4.046 5.465 C44H3'-H5 4.048 5.184 C44H5-G43H1' 5.186 5.725 C44H5-G43H8 5.186 7.713 C44H5-H1' 5.183 5.469 C44H5-H5 5.188 5.185 C44H5-H6 5.183 7.638 C44H5-C45H5 5.186 5.550 C44H5-C45H6 5.182 7.684 C44H6-G43H1' 7.640 5.726 C44H6-H1' 7.640 5.465 C44H6-H5 7.638 5.183 C44H6-C45H5 7.637 5.548 C45H1'-H1' 5.758 5.754 C45H1'-H6 5.733 7.686 C45H2'-H1' 3.967 5.729 C45H2'-H5 3.965 5.556 C45H2'-H6 3.974 7.684 C45H4'-H1' 4.152 5.728 C45H4'-H6 4.158 7.685 C45H5-G43H1' 5.548 5.727 C45H5-C44H5 5.550 5.186 C45H5-C44H6 5.551 7.641 C45H5-H1' 5.556 5.755 C45H5-H5 5.550 5.552 C45H5-H6 5.551 7.686 C45H6-C44H1' 7.687 5.466 C45H6-C44H5 7.684 5.182 C45H6-H1' 7.686 5.733 C45H6-H5 7.686 5.551 ; save_