data_31257 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31257 _Entry.Title ; Three-dimensional structure of kinase inhibitor Palbociclib-HIV TAR complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-06-30 _Entry.Accession_date 2025-06-30 _Entry.Last_release_date 2025-08-01 _Entry.Original_release_date 2025-08-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 R. Ramireddy R. R. . . 31257 2 V. Vidadala V. N. . . 31257 3 B. Chaubey B. . . . 31257 4 G. Olsen G. L. . . 31257 5 G. Varani G. . . . 31257 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'HIV-1 TAR' . 31257 Palbociclib . 31257 RNA . 31257 complex . 31257 'small molecule-RNA complex' . 31257 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31257 spectral_peak_list 1 31257 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 116 31257 '15N chemical shifts' 30 31257 '1H chemical shifts' 225 31257 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 . 31257 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9PDE 'BMRB Entry Tracking System' 31257 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31257 _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. . . 31257 1 2 V. Vidadala V. N. . . 31257 1 3 B. Chaubey B. . . . 31257 1 4 G. Olsen G. L. . . 31257 1 5 G. Varani G. . . . 31257 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31257 _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 . . . . . . 31257 1 2 unit_2 2 $entity_LQQ B A no . . . . . . 31257 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31257 _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 ; GGCAGGUXUGAGCCUGGGGG 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 9340.562 _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 . 31257 1 2 18 G . 31257 1 3 19 C . 31257 1 4 20 A . 31257 1 5 21 G . 31257 1 6 22 G . 31257 1 7 23 U . 31257 1 8 24 CH . 31257 1 9 25 U . 31257 1 10 26 G . 31257 1 11 27 A . 31257 1 12 28 G . 31257 1 13 29 C . 31257 1 14 30 C . 31257 1 15 31 U . 31257 1 16 32 G . 31257 1 17 33 G . 31257 1 18 34 G . 31257 1 19 35 G . 31257 1 20 36 G . 31257 1 21 37 C . 31257 1 22 38 U . 31257 1 23 39 C . 31257 1 24 40 U . 31257 1 25 41 C . 31257 1 26 42 U . 31257 1 27 43 G . 31257 1 28 44 C . 31257 1 29 45 C . 31257 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 31257 1 . G 2 2 31257 1 . C 3 3 31257 1 . A 4 4 31257 1 . G 5 5 31257 1 . G 6 6 31257 1 . U 7 7 31257 1 . CH 8 8 31257 1 . U 9 9 31257 1 . G 10 10 31257 1 . A 11 11 31257 1 . G 12 12 31257 1 . C 13 13 31257 1 . C 14 14 31257 1 . U 15 15 31257 1 . G 16 16 31257 1 . G 17 17 31257 1 . G 18 18 31257 1 . G 19 19 31257 1 . G 20 20 31257 1 . C 21 21 31257 1 . U 22 22 31257 1 . C 23 23 31257 1 . U 24 24 31257 1 . C 25 25 31257 1 . U 26 26 31257 1 . G 27 27 31257 1 . C 28 28 31257 1 . C 29 29 31257 1 stop_ save_ save_entity_LQQ _Entity.Sf_category entity _Entity.Sf_framecode entity_LQQ _Entity.Entry_ID 31257 _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 31257 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 31257 2 LQQ 'Three letter code' 31257 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 31257 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 31257 _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 . . . . . . . . . . . . . 31257 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 31257 _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' . . . . . . . . . . . . . . . . 31257 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CH _Chem_comp.Entry_ID 31257 _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 31257 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 31257 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 31257 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 31257 CH NC1=CC=[N+]([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N1 SMILES CACTVS 3.341 31257 CH O=C1NC(N)=CC=[N+]1C2OC(C(O)C2O)COP(=O)(O)O SMILES ACDLabs 10.04 31257 CH ULTJSGLMABORQB-XVFCMESISA-O InChIKey InChI 1.03 31257 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 31257 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 31257 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 . 31257 CH P P P P . P . . N 0 . . . 1 N N . . . . -7.437 . -2.235 . -4.522 . -4.091 -0.990 0.070 2 . 31257 CH OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . -8.014 . -1.611 . -3.313 . -3.632 -1.914 -1.165 3 . 31257 CH OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . -6.008 . -2.013 . -4.810 . -4.886 -1.887 1.145 4 . 31257 CH O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . -8.345 . -1.800 . -5.813 . -2.793 -0.341 0.768 5 . 31257 CH C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . -8.537 . -2.595 . -7.009 . -2.200 0.532 -0.195 6 . 31257 CH C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . -7.342 . -2.521 . -7.948 . -0.954 1.184 0.407 7 . 31257 CH O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . -6.203 . -2.857 . -7.171 . 0.068 0.192 0.645 8 . 31257 CH C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . -7.339 . -3.495 . -9.133 . -0.320 2.169 -0.600 9 . 31257 CH O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . -6.465 . -3.009 . -10.168 . -0.722 3.510 -0.310 10 . 31257 CH C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . -6.769 . -4.723 . -8.425 . 1.203 2.001 -0.383 11 . 31257 CH O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . -6.281 . -5.760 . -9.271 . 1.787 3.234 0.045 12 . 31257 CH C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . -5.641 . -4.069 . -7.620 . 1.306 0.932 0.727 13 . 31257 CH N1 N1 N1 N1 . N . . N 1 . . . 1 N N . . . . -5.100 . -4.838 . -6.463 . 2.446 0.047 0.478 14 . 31257 CH C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . -3.751 . -4.636 . -6.154 . 2.506 -0.637 -0.663 15 . 31257 CH O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -3.019 . -3.875 . -6.788 . 1.610 -0.516 -1.481 16 . 31257 CH N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . -3.267 . -5.348 . -5.075 . 3.540 -1.456 -0.932 17 . 31257 CH C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . -4.038 . -6.208 . -4.333 . 4.547 -1.605 -0.021 18 . 31257 CH N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . -3.470 . -6.838 . -3.305 . 5.603 -2.439 -0.279 19 . 31257 CH C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . -5.411 . -6.400 . -4.669 . 4.484 -0.892 1.167 20 . 31257 CH C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -5.894 . -5.704 . -5.726 . 3.398 -0.057 1.390 21 . 31257 CH HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . -7.306 . -4.227 . -5.191 . . . . 22 . 31257 CH HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . -5.866 . -1.075 . -4.873 . -5.654 -2.255 0.688 23 . 31257 CH H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . -9.436 . -2.272 . -7.536 . -2.915 1.305 -0.475 24 . 31257 CH H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . -8.675 . -3.630 . -6.696 . -1.919 -0.040 -1.080 25 . 31257 CH H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . -7.243 . -1.501 . -8.317 . -1.206 1.699 1.334 26 . 31257 CH H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . -8.346 . -3.631 . -9.531 . -0.593 1.902 -1.620 27 . 31257 CH HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . -6.463 . -3.612 . -10.901 . -0.298 4.077 -0.968 28 . 31257 CH H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . -7.553 . -5.116 . -7.780 . 1.682 1.649 -1.296 29 . 31257 CH HO2' HO2' HO2' 2HO* . H . . N 0 . . . 0 N N . . . . -6.053 . -6.490 . -8.689 . 1.637 3.875 -0.663 30 . 31257 CH H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . -4.844 . -3.677 . -8.250 . 1.400 1.406 1.704 31 . 31257 CH HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . -2.294 . -5.211 . -4.840 . 3.566 -1.946 -1.769 32 . 31257 CH H41 H41 H41 1H4 . H . . N 0 . . . 1 N N . . . . -2.495 . -6.682 . -3.095 . 6.316 -2.534 0.372 33 . 31257 CH H42 H42 H42 2H4 . H . . N 0 . . . 1 N N . . . . -4.015 . -7.470 . -2.737 . 5.637 -2.936 -1.111 34 . 31257 CH H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -6.031 . -7.088 . -4.091 . 5.266 -0.985 1.906 35 . 31257 CH H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -6.951 . -5.842 . -5.981 . 3.329 0.506 2.309 36 . 31257 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 . 31257 CH 2 . SING OP3 HOP3 N N 2 . 31257 CH 3 . DOUB P OP1 N N 3 . 31257 CH 4 . SING P OP2 N N 4 . 31257 CH 5 . SING P O5' N N 5 . 31257 CH 6 . SING OP2 HOP2 N N 6 . 31257 CH 7 . SING O5' C5' N N 7 . 31257 CH 8 . SING C5' C4' N N 8 . 31257 CH 9 . SING C5' H5' N N 9 . 31257 CH 10 . SING C5' H5'' N N 10 . 31257 CH 11 . SING C4' O4' N N 11 . 31257 CH 12 . SING C4' C3' N N 12 . 31257 CH 13 . SING C4' H4' N N 13 . 31257 CH 14 . SING O4' C1' N N 14 . 31257 CH 15 . SING C3' O3' N N 15 . 31257 CH 16 . SING C3' C2' N N 16 . 31257 CH 17 . SING C3' H3' N N 17 . 31257 CH 18 . SING O3' HO3' N N 18 . 31257 CH 19 . SING C2' O2' N N 19 . 31257 CH 20 . SING C2' C1' N N 20 . 31257 CH 21 . SING C2' H2' N N 21 . 31257 CH 22 . SING O2' HO2' N N 22 . 31257 CH 23 . SING C1' N1 N N 23 . 31257 CH 24 . SING C1' H1' N N 24 . 31257 CH 25 . SING N1 C2 N N 25 . 31257 CH 26 . DOUB N1 C6 N N 26 . 31257 CH 27 . DOUB C2 O2 N N 27 . 31257 CH 28 . SING C2 N3 N N 28 . 31257 CH 29 . SING N3 C4 N N 29 . 31257 CH 30 . SING N3 HN3 N N 30 . 31257 CH 31 . SING C4 N4 N N 31 . 31257 CH 32 . DOUB C4 C5 N N 32 . 31257 CH 33 . SING N4 H41 N N 33 . 31257 CH 34 . SING N4 H42 N N 34 . 31257 CH 35 . SING C5 C6 N N 35 . 31257 CH 36 . SING C5 H5 N N 36 . 31257 CH 37 . SING C6 H6 N N 37 . 31257 CH stop_ save_ save_chem_comp_LQQ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LQQ _Chem_comp.Entry_ID 31257 _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 31257 LQQ CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O SMILES CACTVS 3.341 31257 LQQ CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O SMILES_CANONICAL CACTVS 3.341 31257 LQQ CC1=C(C(=O)N(c2c1cnc(n2)Nc3ccc(cn3)N4CCNCC4)C5CCCC5)C(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 31257 LQQ CC1=C(C(=O)N(c2c1cnc(n2)Nc3ccc(cn3)N4CCNCC4)C5CCCC5)C(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31257 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 31257 LQQ O=C2N(c1nc(ncc1C(=C2C(=O)C)C)Nc3ncc(cc3)N4CCNCC4)C5CCCC5 SMILES ACDLabs 10.04 31257 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 31257 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 31257 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 . 31257 LQQ C02 C02 C02 C02 . C . . N 0 . . . 1 N N . . . . 33.008 . 27.519 . 59.901 . . . . 2 . 31257 LQQ C01 C01 C01 C01 . C . . N 0 . . . 1 N N . . . . 34.312 . 27.507 . 59.162 . . . . 3 . 31257 LQQ C03 C03 C03 C03 . C . . N 0 . . . 1 Y N . . . . 32.415 . 26.212 . 60.339 . . . . 4 . 31257 LQQ C04 C04 C04 C04 . C . . N 0 . . . 1 Y N . . . . 32.648 . 25.690 . 61.615 . . . . 5 . 31257 LQQ C05 C05 C05 C05 . C . . N 0 . . . 1 N N . . . . 33.429 . 26.426 . 62.669 . . . . 6 . 31257 LQQ C06 C06 C06 C06 . C . . N 0 . . . 1 Y N . . . . 31.929 . 24.460 . 62.005 . . . . 7 . 31257 LQQ C07 C07 C07 C07 . C . . N 0 . . . 1 Y N . . . . 32.199 . 23.783 . 63.272 . . . . 8 . 31257 LQQ N01 N01 N01 N01 . N . . N 0 . . . 1 Y N . . . . 31.588 . 22.626 . 63.542 . . . . 9 . 31257 LQQ C08 C08 C08 C08 . C . . N 0 . . . 1 Y N . . . . 30.872 . 21.968 . 62.607 . . . . 10 . 31257 LQQ N02 N02 N02 N02 . N . . N 0 . . . 1 Y N . . . . 30.703 . 22.501 . 61.354 . . . . 11 . 31257 LQQ C09 C09 C09 C09 . C . . N 0 . . . 1 Y N . . . . 31.266 . 23.680 . 60.967 . . . . 12 . 31257 LQQ N03 N03 N03 N03 . N . . N 0 . . . 1 Y N . . . . 31.070 . 24.230 . 59.741 . . . . 13 . 31257 LQQ C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 30.295 . 23.475 . 58.739 . . . . 14 . 31257 LQQ C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . 29.213 . 24.268 . 58.015 . . . . 15 . 31257 LQQ C12 C12 C12 C12 . C . . N 0 . . . 1 N N . . . . 29.287 . 23.872 . 56.536 . . . . 16 . 31257 LQQ C13 C13 C13 C13 . C . . N 0 . . . 1 N N . . . . 30.506 . 22.955 . 56.332 . . . . 17 . 31257 LQQ C14 C14 C14 C14 . C . . N 0 . . . 1 N N . . . . 31.252 . 22.945 . 57.665 . . . . 18 . 31257 LQQ C15 C15 C15 C15 . C . . N 0 . . . 1 Y N . . . . 31.663 . 25.493 . 59.406 . . . . 19 . 31257 LQQ O02 O02 O02 O02 . O . . N 0 . . . 1 N N . . . . 31.522 . 26.001 . 58.262 . . . . 20 . 31257 LQQ N04 N04 N04 N04 . N . . N 0 . . . 1 N N . . . . 30.350 . 20.776 . 63.017 . . . . 21 . 31257 LQQ C16 C16 C16 C16 . C . . N 0 . . . 1 Y N . . . . 29.666 . 19.861 . 62.288 . . . . 22 . 31257 LQQ N05 N05 N05 N05 . N . . N 0 . . . 1 Y N . . . . 29.514 . 18.617 . 62.801 . . . . 23 . 31257 LQQ C17 C17 C17 C17 . C . . N 0 . . . 1 Y N . . . . 28.844 . 17.671 . 62.133 . . . . 24 . 31257 LQQ C18 C18 C18 C18 . C . . N 0 . . . 1 Y N . . . . 28.280 . 17.946 . 60.887 . . . . 25 . 31257 LQQ C19 C19 C19 C19 . C . . N 0 . . . 1 Y N . . . . 28.424 . 19.220 . 60.347 . . . . 26 . 31257 LQQ C20 C20 C20 C20 . C . . N 0 . . . 1 Y N . . . . 29.117 . 20.184 . 61.052 . . . . 27 . 31257 LQQ N06 N06 N06 N06 . N . . N 0 . . . 1 N N . . . . 27.571 . 16.953 . 60.174 . . . . 28 . 31257 LQQ C21 C21 C21 C21 . C . . N 0 . . . 1 N N . . . . 28.466 . 15.800 . 59.906 . . . . 29 . 31257 LQQ C22 C22 C22 C22 . C . . N 0 . . . 1 N N . . . . 27.712 . 14.683 . 59.189 . . . . 30 . 31257 LQQ N07 N07 N07 N07 . N . . N 0 . . . 1 N N . . . . 27.044 . 15.196 . 58.003 . . . . 31 . 31257 LQQ C23 C23 C23 C23 . C . . N 0 . . . 1 N N . . . . 26.341 . 16.476 . 58.025 . . . . 32 . 31257 LQQ C24 C24 C24 C24 . C . . N 0 . . . 1 N N . . . . 26.986 . 17.526 . 58.933 . . . . 33 . 31257 LQQ H011 H011 H011 1H01 . H . . N 0 . . . 0 N N . . . . 34.880 . 26.606 . 59.436 . . . . 34 . 31257 LQQ H012 H012 H012 2H01 . H . . N 0 . . . 0 N N . . . . 34.893 . 28.402 . 59.429 . . . . 35 . 31257 LQQ H013 H013 H013 3H01 . H . . N 0 . . . 0 N N . . . . 34.120 . 27.504 . 58.079 . . . . 36 . 31257 LQQ H051 H051 H051 1H05 . H . . N 0 . . . 0 N N . . . . 33.464 . 25.822 . 63.588 . . . . 37 . 31257 LQQ H052 H052 H052 2H05 . H . . N 0 . . . 0 N N . . . . 32.941 . 27.389 . 62.881 . . . . 38 . 31257 LQQ H053 H053 H053 3H05 . H . . N 0 . . . 0 N N . . . . 34.453 . 26.606 . 62.309 . . . . 39 . 31257 LQQ H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 32.887 . 24.215 . 63.984 . . . . 40 . 31257 LQQ H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . 29.788 . 22.684 . 59.311 . . . . 41 . 31257 LQQ H111 H111 H111 1H11 . H . . N 0 . . . 0 N N . . . . 29.368 . 25.350 . 58.140 . . . . 42 . 31257 LQQ H112 H112 H112 2H11 . H . . N 0 . . . 0 N N . . . . 28.222 . 24.027 . 58.427 . . . . 43 . 31257 LQQ H121 H121 H121 1H12 . H . . N 0 . . . 0 N N . . . . 29.387 . 24.772 . 55.912 . . . . 44 . 31257 LQQ H122 H122 H122 2H12 . H . . N 0 . . . 0 N N . . . . 28.369 . 23.339 . 56.248 . . . . 45 . 31257 LQQ H131 H131 H131 1H13 . H . . N 0 . . . 0 N N . . . . 31.148 . 23.316 . 55.515 . . . . 46 . 31257 LQQ H132 H132 H132 2H13 . H . . N 0 . . . 0 N N . . . . 30.186 . 21.939 . 56.059 . . . . 47 . 31257 LQQ H141 H141 H141 1H14 . H . . N 0 . . . 0 N N . . . . 31.582 . 21.925 . 57.913 . . . . 48 . 31257 LQQ H142 H142 H142 2H14 . H . . N 0 . . . 0 N N . . . . 32.143 . 23.587 . 57.604 . . . . 49 . 31257 LQQ H04 H04 H04 H04 . H . . N 0 . . . 1 N N . . . . 30.490 . 20.548 . 63.980 . . . . 50 . 31257 LQQ H17 H17 H17 H17 . H . . N 0 . . . 1 N N . . . . 28.739 . 16.686 . 62.562 . . . . 51 . 31257 LQQ H19 H19 H19 H19 . H . . N 0 . . . 1 N N . . . . 27.997 . 19.453 . 59.383 . . . . 52 . 31257 LQQ H20 H20 H20 H20 . H . . N 0 . . . 1 N N . . . . 29.231 . 21.179 . 60.647 . . . . 53 . 31257 LQQ H211 H211 H211 1H21 . H . . N 0 . . . 0 N N . . . . 28.841 . 15.414 . 60.865 . . . . 54 . 31257 LQQ H212 H212 H212 2H21 . H . . N 0 . . . 0 N N . . . . 29.301 . 16.134 . 59.272 . . . . 55 . 31257 LQQ H221 H221 H221 1H22 . H . . N 0 . . . 0 N N . . . . 26.955 . 14.270 . 59.872 . . . . 56 . 31257 LQQ H222 H222 H222 2H22 . H . . N 0 . . . 0 N N . . . . 28.426 . 13.901 . 58.890 . . . . 57 . 31257 LQQ H07 H07 H07 H07 . H . . N 0 . . . 1 N N . . . . 27.758 . 15.290 . 57.309 . . . . 58 . 31257 LQQ H231 H231 H231 1H23 . H . . N 0 . . . 0 N N . . . . 25.334 . 16.282 . 58.424 . . . . 59 . 31257 LQQ H232 H232 H232 2H23 . H . . N 0 . . . 0 N N . . . . 26.329 . 16.875 . 57.000 . . . . 60 . 31257 LQQ H241 H241 H241 1H24 . H . . N 0 . . . 0 N N . . . . 27.808 . 17.988 . 58.367 . . . . 61 . 31257 LQQ H242 H242 H242 2H24 . H . . N 0 . . . 0 N N . . . . 26.212 . 18.252 . 59.222 . . . . 62 . 31257 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 . 31257 LQQ 2 . SING C02 C01 N N 2 . 31257 LQQ 3 . SING C02 C03 N N 3 . 31257 LQQ 4 . SING C01 H011 N N 4 . 31257 LQQ 5 . SING C01 H012 N N 5 . 31257 LQQ 6 . SING C01 H013 N N 6 . 31257 LQQ 7 . DOUB C03 C04 Y N 7 . 31257 LQQ 8 . SING C03 C15 Y N 8 . 31257 LQQ 9 . SING C04 C05 N N 9 . 31257 LQQ 10 . SING C04 C06 Y N 10 . 31257 LQQ 11 . SING C05 H051 N N 11 . 31257 LQQ 12 . SING C05 H052 N N 12 . 31257 LQQ 13 . SING C05 H053 N N 13 . 31257 LQQ 14 . SING C06 C07 Y N 14 . 31257 LQQ 15 . DOUB C06 C09 Y N 15 . 31257 LQQ 16 . DOUB C07 N01 Y N 16 . 31257 LQQ 17 . SING C07 H1 N N 17 . 31257 LQQ 18 . SING N01 C08 Y N 18 . 31257 LQQ 19 . DOUB C08 N02 Y N 19 . 31257 LQQ 20 . SING C08 N04 N N 20 . 31257 LQQ 21 . SING N02 C09 Y N 21 . 31257 LQQ 22 . SING C09 N03 Y N 22 . 31257 LQQ 23 . SING N03 C10 N N 23 . 31257 LQQ 24 . SING N03 C15 Y N 24 . 31257 LQQ 25 . SING C10 C11 N N 25 . 31257 LQQ 26 . SING C10 C14 N N 26 . 31257 LQQ 27 . SING C10 H10 N N 27 . 31257 LQQ 28 . SING C11 C12 N N 28 . 31257 LQQ 29 . SING C11 H111 N N 29 . 31257 LQQ 30 . SING C11 H112 N N 30 . 31257 LQQ 31 . SING C12 C13 N N 31 . 31257 LQQ 32 . SING C12 H121 N N 32 . 31257 LQQ 33 . SING C12 H122 N N 33 . 31257 LQQ 34 . SING C13 C14 N N 34 . 31257 LQQ 35 . SING C13 H131 N N 35 . 31257 LQQ 36 . SING C13 H132 N N 36 . 31257 LQQ 37 . SING C14 H141 N N 37 . 31257 LQQ 38 . SING C14 H142 N N 38 . 31257 LQQ 39 . DOUB C15 O02 N N 39 . 31257 LQQ 40 . SING N04 C16 N N 40 . 31257 LQQ 41 . SING N04 H04 N N 41 . 31257 LQQ 42 . DOUB C16 N05 Y N 42 . 31257 LQQ 43 . SING C16 C20 Y N 43 . 31257 LQQ 44 . SING N05 C17 Y N 44 . 31257 LQQ 45 . DOUB C17 C18 Y N 45 . 31257 LQQ 46 . SING C17 H17 N N 46 . 31257 LQQ 47 . SING C18 C19 Y N 47 . 31257 LQQ 48 . SING C18 N06 N N 48 . 31257 LQQ 49 . DOUB C19 C20 Y N 49 . 31257 LQQ 50 . SING C19 H19 N N 50 . 31257 LQQ 51 . SING C20 H20 N N 51 . 31257 LQQ 52 . SING N06 C21 N N 52 . 31257 LQQ 53 . SING N06 C24 N N 53 . 31257 LQQ 54 . SING C21 C22 N N 54 . 31257 LQQ 55 . SING C21 H211 N N 55 . 31257 LQQ 56 . SING C21 H212 N N 56 . 31257 LQQ 57 . SING C22 N07 N N 57 . 31257 LQQ 58 . SING C22 H221 N N 58 . 31257 LQQ 59 . SING C22 H222 N N 59 . 31257 LQQ 60 . SING N07 C23 N N 60 . 31257 LQQ 61 . SING N07 H07 N N 61 . 31257 LQQ 62 . SING C23 C24 N N 62 . 31257 LQQ 63 . SING C23 H231 N N 63 . 31257 LQQ 64 . SING C23 H232 N N 64 . 31257 LQQ 65 . SING C24 H241 N N 65 . 31257 LQQ 66 . SING C24 H242 N N 66 . 31257 LQQ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31257 _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 . . . . 31257 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31257 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 nM HIV TAR RNA (29-MER), 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HIV TAR RNA (29-MER)' 'natural abundance' . . 1 $entity_1 . . 0.9 . . nM . . . . 31257 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 31257 _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 . . . . 31257 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 31257 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.25 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 . . 0.25 . . mM . . . . 31257 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 31257 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.25 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 . . 0.25 . . mM . . . . 31257 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 31257 _Sample.ID 6 _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 . . . . 31257 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 31257 _Sample.ID 7 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 mM [U-99% 2H] 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)' '[U-99% 2H]' . . 1 $entity_1 . . 0.9 . . mM . . . . 31257 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 31257 _Sample.ID 8 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.35 mM [U-99% 2H] 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)' '[U-99% 2H]' . . 1 $entity_1 . . 0.35 . . mM . . . . 31257 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 31257 _Sample.ID 9 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.35 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 . . 0.35 . . mM . . . . 31257 9 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 31257 _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 31257 1 pH 5.8 . pH 31257 1 pressure 1 . atm 31257 1 temperature 278 . K 31257 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 31257 _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 31257 2 pH 5.8 . pH 31257 2 pressure 1 . atm 31257 2 temperature 298 . K 31257 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 31257 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM sodium acetate' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 31257 3 pH 5.0 . pH 31257 3 pressure 1 . atm 31257 3 temperature 298 . K 31257 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 31257 _Sample_condition_list.ID 4 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM sodium acetate' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 31257 4 pH 5.0 . pH 31257 4 pressure 1 . atm 31257 4 temperature 298 . K 31257 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 31257 _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 31257 5 pH 5.8 . pH 31257 5 pressure 1 . atm 31257 5 temperature 278 . K 31257 5 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 31257 _Sample_condition_list.ID 6 _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 31257 6 pH 5.8 . pH 31257 6 pressure 1 . atm 31257 6 temperature 278 . K 31257 6 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 31257 _Sample_condition_list.ID 7 _Sample_condition_list.Name . _Sample_condition_list.Details '20 sodium acetate' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 31257 7 pH 5.0 . pH 31257 7 pressure 1 . atm 31257 7 temperature 298 . K 31257 7 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 31257 _Sample_condition_list.ID 8 _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 31257 8 pH 5.8 . pH 31257 8 pressure 1 . atm 31257 8 temperature 278 . K 31257 8 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31257 _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' . . 31257 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31257 1 processing . 31257 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31257 _Software.ID 2 _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 . . 31257 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31257 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31257 _Software.ID 3 _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' . . 31257 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31257 3 'structure calculation' . 31257 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 31257 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31257 _NMR_spectrometer.ID 2 _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_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 31257 _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 31257 _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 NEO' . 500 . . . 31257 1 2 NMR_spectrometer_2 Bruker 'AVANCE II' . 600 . . . 31257 1 3 NMR_spectrometer_3 Bruker 'AVANCE III' . 800 . . . 31257 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 31257 _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 . . . . . . . . . . . . . . . . . 31257 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . . . 9 $sample_9 isotropic . . 8 $sample_conditions_9 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 7 $sample_conditions_8 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 7 $sample_conditions_8 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . . . 7 $sample_7 isotropic . . 6 $sample_conditions_7 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 1 10 '2D 1H-1H NOESY' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 1 11 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 1 12 '2D 1H-15N HNNCOSY' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 6 $sample_conditions_7 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31257 1 13 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 6 $sample_conditions_7 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 1 14 '2D 1H-15N HSQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 5 $sample_conditions_5 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 1 15 '2D 1H-1H filtered NOESY' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 1 16 '2D 1H-13C CT-HSQC aromatic' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 1 17 '2D 1H-13C CT-HSQC aliphatic' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 1 18 '2D 1H-13C HMQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 1 19 '2D 1H-1H NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31257 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 31257 _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 . . . . . 31257 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31257 _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' . . . 31257 1 2 '2D 1H-1H NOESY' . . . 31257 1 3 '2D 1H-1H TOCSY' . . . 31257 1 4 '2D 1H-1H NOESY' . . . 31257 1 5 '2D 1H-1H TOCSY' . . . 31257 1 6 '2D 1H-1H NOESY' . . . 31257 1 7 '2D 1H-1H NOESY' . . . 31257 1 8 '2D 1H-1H TOCSY' . . . 31257 1 9 '2D 1H-1H NOESY' . . . 31257 1 10 '2D 1H-1H NOESY' . . . 31257 1 11 '2D 1H-1H TOCSY' . . . 31257 1 12 '2D 1H-15N HNNCOSY' . . . 31257 1 13 '2D 1H-15N HSQC NH2 only' . . . 31257 1 14 '2D 1H-15N HSQC' . . . 31257 1 15 '2D 1H-1H filtered NOESY' . . . 31257 1 16 '2D 1H-13C CT-HSQC aromatic' . . . 31257 1 17 '2D 1H-13C CT-HSQC aliphatic' . . . 31257 1 18 '2D 1H-13C HMQC' . . . 31257 1 19 '2D 1H-1H NOESY' . . . 31257 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 . 31257 1 2 . 1 . 1 1 1 G H1' H 1 5.830 0.00 . 1 . . . . A 17 G H1' . 31257 1 3 . 1 . 1 1 1 G H2' H 1 4.943 0.00 . 1 . . . . A 17 G H2' . 31257 1 4 . 1 . 1 1 1 G H3' H 1 4.747 0.00 . 1 . . . . A 17 G H3' . 31257 1 5 . 1 . 1 1 1 G H4' H 1 4.577 0.00 . 1 . . . . A 17 G H4' . 31257 1 6 . 1 . 1 1 1 G H5' H 1 4.281 0.00 . . . . . . A 17 G H5' . 31257 1 7 . 1 . 1 1 1 G H5'' H 1 4.429 0.00 . . . . . . A 17 G H5'' . 31257 1 8 . 1 . 1 1 1 G H8 H 1 8.281 0.01 . 1 . . . . A 17 G H8 . 31257 1 9 . 1 . 1 1 1 G C1' C 13 88.619 0.00 . 1 . . . . A 17 G C1' . 31257 1 10 . 1 . 1 1 1 G C2' C 13 72.583 0.00 . 1 . . . . A 17 G C2' . 31257 1 11 . 1 . 1 1 1 G C4' C 13 81.168 0.00 . 1 . . . . A 17 G C4' . 31257 1 12 . 1 . 1 1 1 G C8 C 13 136.230 0.00 . 1 . . . . A 17 G C8 . 31257 1 13 . 1 . 1 1 1 G N1 N 15 146.561 0.00 . 1 . . . . A 17 G N1 . 31257 1 14 . 1 . 1 2 2 G H1 H 1 13.314 0.01 . 1 . . . . A 18 G H1 . 31257 1 15 . 1 . 1 2 2 G H1' H 1 5.898 0.00 . 1 . . . . A 18 G H1' . 31257 1 16 . 1 . 1 2 2 G H2' H 1 4.593 0.01 . 1 . . . . A 18 G H2' . 31257 1 17 . 1 . 1 2 2 G H8 H 1 7.697 0.00 . 1 . . . . A 18 G H8 . 31257 1 18 . 1 . 1 2 2 G C2' C 13 71.136 0.00 . 1 . . . . A 18 G C2' . 31257 1 19 . 1 . 1 2 2 G C8 C 13 133.395 0.00 . 1 . . . . A 18 G C8 . 31257 1 20 . 1 . 1 2 2 G N1 N 15 147.953 0.00 . 1 . . . . A 18 G N1 . 31257 1 21 . 1 . 1 2 2 G HO2' H 1 6.959 0.00 . 1 . . . . A 18 G HO2' . 31257 1 22 . 1 . 1 3 3 C H1' H 1 5.519 0.00 . 1 . . . . A 19 C H1' . 31257 1 23 . 1 . 1 3 3 C H2' H 1 4.619 0.00 . 1 . . . . A 19 C H2' . 31257 1 24 . 1 . 1 3 3 C H5 H 1 5.265 0.03 . 1 . . . . A 19 C H5 . 31257 1 25 . 1 . 1 3 3 C H6 H 1 7.629 0.01 . 1 . . . . A 19 C H6 . 31257 1 26 . 1 . 1 3 3 C H41 H 1 8.303 0.01 . . . . . . A 19 C H41 . 31257 1 27 . 1 . 1 3 3 C H42 H 1 6.877 0.01 . . . . . . A 19 C H42 . 31257 1 28 . 1 . 1 3 3 C C1' C 13 91.279 0.00 . 1 . . . . A 19 C C1' . 31257 1 29 . 1 . 1 3 3 C C2' C 13 72.993 0.00 . 1 . . . . A 19 C C2' . 31257 1 30 . 1 . 1 3 3 C C5 C 13 94.780 0.00 . 1 . . . . A 19 C C5 . 31257 1 31 . 1 . 1 3 3 C C6 C 13 137.727 0.00 . 1 . . . . A 19 C C6 . 31257 1 32 . 1 . 1 3 3 C N4 N 15 98.163 0.00 . 1 . . . . A 19 C N4 . 31257 1 33 . 1 . 1 4 4 A H1' H 1 5.850 0.00 . 1 . . . . A 20 A H1' . 31257 1 34 . 1 . 1 4 4 A H2 H 1 6.831 0.01 . 1 . . . . A 20 A H2 . 31257 1 35 . 1 . 1 4 4 A H2' H 1 4.516 0.00 . 1 . . . . A 20 A H2' . 31257 1 36 . 1 . 1 4 4 A H3' H 1 4.640 0.00 . 1 . . . . A 20 A H3' . 31257 1 37 . 1 . 1 4 4 A H4' H 1 4.509 0.00 . 1 . . . . A 20 A H4' . 31257 1 38 . 1 . 1 4 4 A H5' H 1 4.263 0.15 . . . . . . A 20 A H5' . 31257 1 39 . 1 . 1 4 4 A H5'' H 1 4.149 0.00 . . . . . . A 20 A H5'' . 31257 1 40 . 1 . 1 4 4 A H8 H 1 7.845 0.01 . 1 . . . . A 20 A H8 . 31257 1 41 . 1 . 1 4 4 A C1' C 13 90.771 0.00 . 1 . . . . A 20 A C1' . 31257 1 42 . 1 . 1 4 4 A C2 C 13 149.363 0.00 . 1 . . . . A 20 A C2 . 31257 1 43 . 1 . 1 4 4 A C2' C 13 72.739 0.00 . 1 . . . . A 20 A C2' . 31257 1 44 . 1 . 1 4 4 A C3' C 13 72.720 0.00 . 1 . . . . A 20 A C3' . 31257 1 45 . 1 . 1 4 4 A C4' C 13 79.604 0.00 . 1 . . . . A 20 A C4' . 31257 1 46 . 1 . 1 4 4 A C5' C 13 63.293 0.08 . 1 . . . . A 20 A C5' . 31257 1 47 . 1 . 1 4 4 A C8 C 13 136.534 0.00 . 1 . . . . A 20 A C8 . 31257 1 48 . 1 . 1 5 5 G H1 H 1 13.037 0.00 . 1 . . . . A 21 G H1 . 31257 1 49 . 1 . 1 5 5 G H1' H 1 5.721 0.03 . 1 . . . . A 21 G H1' . 31257 1 50 . 1 . 1 5 5 G H2' H 1 3.885 0.00 . 1 . . . . A 21 G H2' . 31257 1 51 . 1 . 1 5 5 G H3' H 1 4.387 0.01 . 1 . . . . A 21 G H3' . 31257 1 52 . 1 . 1 5 5 G H4' H 1 4.555 0.00 . 1 . . . . A 21 G H4' . 31257 1 53 . 1 . 1 5 5 G H5' H 1 4.215 0.01 . . . . . . A 21 G H5' . 31257 1 54 . 1 . 1 5 5 G H5'' H 1 4.211 0.01 . . . . . . A 21 G H5'' . 31257 1 55 . 1 . 1 5 5 G H8 H 1 7.207 0.01 . 1 . . . . A 21 G H8 . 31257 1 56 . 1 . 1 5 5 G C1' C 13 89.206 0.00 . 1 . . . . A 21 G C1' . 31257 1 57 . 1 . 1 5 5 G C2' C 13 75.340 0.00 . 1 . . . . A 21 G C2' . 31257 1 58 . 1 . 1 5 5 G C3' C 13 72.974 2.17 . 1 . . . . A 21 G C3' . 31257 1 59 . 1 . 1 5 5 G C8 C 13 131.996 0.00 . 1 . . . . A 21 G C8 . 31257 1 60 . 1 . 1 5 5 G N1 N 15 147.440 0.00 . 1 . . . . A 21 G N1 . 31257 1 61 . 1 . 1 5 5 G HO2' H 1 6.574 0.00 . 1 . . . . A 21 G HO2' . 31257 1 62 . 1 . 1 6 6 G H1 H 1 10.718 0.00 . 1 . . . . A 22 G H1 . 31257 1 63 . 1 . 1 6 6 G H1' H 1 5.714 0.00 . 1 . . . . A 22 G H1' . 31257 1 64 . 1 . 1 6 6 G H2' H 1 4.597 0.00 . 1 . . . . A 22 G H2' . 31257 1 65 . 1 . 1 6 6 G H3' H 1 4.750 0.01 . 1 . . . . A 22 G H3' . 31257 1 66 . 1 . 1 6 6 G H4' H 1 4.325 0.01 . 1 . . . . A 22 G H4' . 31257 1 67 . 1 . 1 6 6 G H8 H 1 7.582 0.08 . 1 . . . . A 22 G H8 . 31257 1 68 . 1 . 1 6 6 G H21 H 1 8.109 0.00 . . . . . . A 22 G H21 . 31257 1 69 . 1 . 1 6 6 G H22 H 1 6.677 0.00 . . . . . . A 22 G H22 . 31257 1 70 . 1 . 1 6 6 G C1' C 13 84.053 0.00 . 1 . . . . A 22 G C1' . 31257 1 71 . 1 . 1 6 6 G C2' C 13 73.932 0.00 . 1 . . . . A 22 G C2' . 31257 1 72 . 1 . 1 6 6 G C3' C 13 75.379 0.00 . 1 . . . . A 22 G C3' . 31257 1 73 . 1 . 1 6 6 G C4' C 13 83.398 0.00 . 1 . . . . A 22 G C4' . 31257 1 74 . 1 . 1 6 6 G C8 C 13 132.788 0.00 . 1 . . . . A 22 G C8 . 31257 1 75 . 1 . 1 6 6 G N1 N 15 144.412 0.00 . 1 . . . . A 22 G N1 . 31257 1 76 . 1 . 1 7 7 U H1' H 1 6.117 0.01 . 1 . . . . A 23 U H1' . 31257 1 77 . 1 . 1 7 7 U H2' H 1 4.562 0.00 . 1 . . . . A 23 U H2' . 31257 1 78 . 1 . 1 7 7 U H3 H 1 10.265 0.00 . 1 . . . . A 23 U H3 . 31257 1 79 . 1 . 1 7 7 U H3' H 1 4.729 0.00 . 1 . . . . A 23 U H3' . 31257 1 80 . 1 . 1 7 7 U H4' H 1 4.509 0.00 . 1 . . . . A 23 U H4' . 31257 1 81 . 1 . 1 7 7 U H5 H 1 6.000 0.05 . 1 . . . . A 23 U H5 . 31257 1 82 . 1 . 1 7 7 U H5' H 1 4.200 0.00 . . . . . . A 23 U H5' . 31257 1 83 . 1 . 1 7 7 U H5'' H 1 4.229 0.02 . . . . . . A 23 U H5'' . 31257 1 84 . 1 . 1 7 7 U H6 H 1 7.993 0.09 . 1 . . . . A 23 U H6 . 31257 1 85 . 1 . 1 7 7 U C1' C 13 87.074 0.00 . 1 . . . . A 23 U C1' . 31257 1 86 . 1 . 1 7 7 U C3' C 13 75.731 0.00 . 1 . . . . A 23 U C3' . 31257 1 87 . 1 . 1 7 7 U C4' C 13 83.750 0.00 . 1 . . . . A 23 U C4' . 31257 1 88 . 1 . 1 7 7 U C5 C 13 103.062 0.00 . 1 . . . . A 23 U C5 . 31257 1 89 . 1 . 1 7 7 U C6 C 13 141.628 0.00 . 1 . . . . A 23 U C6 . 31257 1 90 . 1 . 1 7 7 U N3 N 15 158.171 0.00 . 1 . . . . A 23 U N3 . 31257 1 91 . 1 . 1 8 8 CH H1' H 1 5.666 0.00 . 1 . . . . A 24 CH H1' . 31257 1 92 . 1 . 1 8 8 CH H3' H 1 4.611 0.00 . 1 . . . . A 24 CH H3' . 31257 1 93 . 1 . 1 8 8 CH H4' H 1 4.716 0.01 . 1 . . . . A 24 CH H4' . 31257 1 94 . 1 . 1 8 8 CH H5 H 1 6.190 0.01 . 1 . . . . A 24 CH H5 . 31257 1 95 . 1 . 1 8 8 CH H5' H 1 3.809 0.00 . . . . . . A 24 CH H5' . 31257 1 96 . 1 . 1 8 8 CH H5'' H 1 3.944 0.00 . . . . . . A 24 CH H5'' . 31257 1 97 . 1 . 1 8 8 CH H6 H 1 7.890 0.01 . 1 . . . . A 24 CH H6 . 31257 1 98 . 1 . 1 8 8 CH H41 H 1 12.037 0.00 . . . . . . A 24 CH H41 . 31257 1 99 . 1 . 1 8 8 CH H42 H 1 9.106 0.11 . . . . . . A 24 CH H42 . 31257 1 100 . 1 . 1 8 8 CH N4 N 15 113.227 0.00 . 1 . . . . A 24 CH N4 . 31257 1 101 . 1 . 1 8 8 CH HO2' H 1 4.228 0.00 . 1 . . . . A 24 CH HO2' . 31257 1 102 . 1 . 1 9 9 U H1' H 1 5.525 0.02 . 1 . . . . A 25 U H1' . 31257 1 103 . 1 . 1 9 9 U H2' H 1 4.651 0.00 . 1 . . . . A 25 U H2' . 31257 1 104 . 1 . 1 9 9 U H3 H 1 10.265 0.00 . 1 . . . . A 25 U H3 . 31257 1 105 . 1 . 1 9 9 U H5 H 1 5.863 0.14 . 1 . . . . A 25 U H5 . 31257 1 106 . 1 . 1 9 9 U H6 H 1 7.707 0.01 . 1 . . . . A 25 U H6 . 31257 1 107 . 1 . 1 9 9 U C5 C 13 102.260 0.00 . 1 . . . . A 25 U C5 . 31257 1 108 . 1 . 1 9 9 U C6 C 13 137.707 0.00 . 1 . . . . A 25 U C6 . 31257 1 109 . 1 . 1 9 9 U N3 N 15 158.061 0.00 . 1 . . . . A 25 U N3 . 31257 1 110 . 1 . 1 10 10 G H1 H 1 12.310 0.00 . 1 . . . . A 26 G H1 . 31257 1 111 . 1 . 1 10 10 G H1' H 1 5.928 0.00 . 1 . . . . A 26 G H1' . 31257 1 112 . 1 . 1 10 10 G H2' H 1 5.287 0.00 . 1 . . . . A 26 G H2' . 31257 1 113 . 1 . 1 10 10 G H3' H 1 4.849 0.00 . 1 . . . . A 26 G H3' . 31257 1 114 . 1 . 1 10 10 G H4' H 1 4.601 0.00 . 1 . . . . A 26 G H4' . 31257 1 115 . 1 . 1 10 10 G H5' H 1 4.285 0.17 . . . . . . A 26 G H5' . 31257 1 116 . 1 . 1 10 10 G H5'' H 1 4.499 0.03 . . . . . . A 26 G H5'' . 31257 1 117 . 1 . 1 10 10 G H8 H 1 7.829 0.01 . 1 . . . . A 26 G H8 . 31257 1 118 . 1 . 1 10 10 G H21 H 1 8.408 0.10 . . . . . . A 26 G H21 . 31257 1 119 . 1 . 1 10 10 G H22 H 1 6.532 0.00 . . . . . . A 26 G H22 . 31257 1 120 . 1 . 1 10 10 G C1' C 13 91.260 0.00 . 1 . . . . A 26 G C1' . 31257 1 121 . 1 . 1 10 10 G C2' C 13 71.761 0.00 . 1 . . . . A 26 G C2' . 31257 1 122 . 1 . 1 10 10 G C5' C 13 60.340 0.04 . 1 . . . . A 26 G C5' . 31257 1 123 . 1 . 1 10 10 G C8 C 13 135.605 0.00 . 1 . . . . A 26 G C8 . 31257 1 124 . 1 . 1 10 10 G N1 N 15 146.292 0.00 . 1 . . . . A 26 G N1 . 31257 1 125 . 1 . 1 10 10 G N2 N 15 74.030 0.00 . 1 . . . . A 26 G N2 . 31257 1 126 . 1 . 1 11 11 A H1' H 1 6.097 0.01 . 1 . . . . A 27 A H1' . 31257 1 127 . 1 . 1 11 11 A H2 H 1 7.439 0.02 . 1 . . . . A 27 A H2 . 31257 1 128 . 1 . 1 11 11 A H2' H 1 4.829 0.01 . 1 . . . . A 27 A H2' . 31257 1 129 . 1 . 1 11 11 A H3' H 1 4.857 0.00 . 1 . . . . A 27 A H3' . 31257 1 130 . 1 . 1 11 11 A H4' H 1 4.615 0.01 . 1 . . . . A 27 A H4' . 31257 1 131 . 1 . 1 11 11 A H5' H 1 4.205 0.00 . . . . . . A 27 A H5' . 31257 1 132 . 1 . 1 11 11 A H5'' H 1 4.532 0.02 . . . . . . A 27 A H5'' . 31257 1 133 . 1 . 1 11 11 A H8 H 1 7.677 0.07 . 1 . . . . A 27 A H8 . 31257 1 134 . 1 . 1 11 11 A C1' C 13 91.191 0.00 . 1 . . . . A 27 A C1' . 31257 1 135 . 1 . 1 11 11 A C2 C 13 150.145 0.00 . 1 . . . . A 27 A C2 . 31257 1 136 . 1 . 1 11 11 A C2' C 13 72.994 0.00 . 1 . . . . A 27 A C2' . 31257 1 137 . 1 . 1 11 11 A C3' C 13 69.766 0.00 . 1 . . . . A 27 A C3' . 31257 1 138 . 1 . 1 11 11 A C4' C 13 79.643 0.00 . 1 . . . . A 27 A C4' . 31257 1 139 . 1 . 1 11 11 A C5' C 13 61.631 0.04 . 1 . . . . A 27 A C5' . 31257 1 140 . 1 . 1 11 11 A C8 C 13 137.120 0.00 . 1 . . . . A 27 A C8 . 31257 1 141 . 1 . 1 11 11 A HO2' H 1 6.739 0.00 . 1 . . . . A 27 A HO2' . 31257 1 142 . 1 . 1 12 12 G H1 H 1 13.300 0.01 . 1 . . . . A 28 G H1 . 31257 1 143 . 1 . 1 12 12 G H1' H 1 5.878 0.02 . 1 . . . . A 28 G H1' . 31257 1 144 . 1 . 1 12 12 G H2' H 1 4.491 0.02 . 1 . . . . A 28 G H2' . 31257 1 145 . 1 . 1 12 12 G H5' H 1 4.074 0.00 . . . . . . A 28 G H5' . 31257 1 146 . 1 . 1 12 12 G H5'' H 1 4.433 0.00 . . . . . . A 28 G H5'' . 31257 1 147 . 1 . 1 12 12 G H8 H 1 7.418 0.10 . 1 . . . . A 28 G H8 . 31257 1 148 . 1 . 1 12 12 G H21 H 1 8.600 0.01 . . . . . . A 28 G H21 . 31257 1 149 . 1 . 1 12 12 G H22 H 1 6.197 0.00 . . . . . . A 28 G H22 . 31257 1 150 . 1 . 1 12 12 G C1' C 13 90.145 0.00 . 1 . . . . A 28 G C1' . 31257 1 151 . 1 . 1 12 12 G C8 C 13 132.788 0.00 . 1 . . . . A 28 G C8 . 31257 1 152 . 1 . 1 12 12 G N1 N 15 149.051 0.00 . 1 . . . . A 28 G N1 . 31257 1 153 . 1 . 1 12 12 G N2 N 15 73.842 0.00 . 1 . . . . A 28 G N2 . 31257 1 154 . 1 . 1 12 12 G HO2' H 1 6.923 0.01 . 1 . . . . A 28 G HO2' . 31257 1 155 . 1 . 1 13 13 C H1' H 1 5.610 0.01 . 1 . . . . A 29 C H1' . 31257 1 156 . 1 . 1 13 13 C H2' H 1 4.513 0.03 . 1 . . . . A 29 C H2' . 31257 1 157 . 1 . 1 13 13 C H3' H 1 4.373 0.01 . 1 . . . . A 29 C H3' . 31257 1 158 . 1 . 1 13 13 C H5 H 1 5.293 0.01 . 1 . . . . A 29 C H5 . 31257 1 159 . 1 . 1 13 13 C H5' H 1 4.072 0.00 . . . . . . A 29 C H5' . 31257 1 160 . 1 . 1 13 13 C H6 H 1 7.408 0.03 . 1 . . . . A 29 C H6 . 31257 1 161 . 1 . 1 13 13 C H41 H 1 8.844 0.00 . . . . . . A 29 C H41 . 31257 1 162 . 1 . 1 13 13 C H42 H 1 6.637 0.00 . . . . . . A 29 C H42 . 31257 1 163 . 1 . 1 13 13 C C1' C 13 91.475 0.00 . 1 . . . . A 29 C C1' . 31257 1 164 . 1 . 1 13 13 C C2' C 13 73.130 0.00 . 1 . . . . A 29 C C2' . 31257 1 165 . 1 . 1 13 13 C C3' C 13 69.903 0.00 . 1 . . . . A 29 C C3' . 31257 1 166 . 1 . 1 13 13 C C5 C 13 94.604 0.00 . 1 . . . . A 29 C C5 . 31257 1 167 . 1 . 1 13 13 C C5' C 13 62.511 0.00 . 1 . . . . A 29 C C5' . 31257 1 168 . 1 . 1 13 13 C C6 C 13 138.421 0.00 . 1 . . . . A 29 C C6 . 31257 1 169 . 1 . 1 13 13 C N4 N 15 101.654 0.00 . 1 . . . . A 29 C N4 . 31257 1 170 . 1 . 1 13 13 C HO2' H 1 6.909 0.01 . 1 . . . . A 29 C HO2' . 31257 1 171 . 1 . 1 14 14 C H1' H 1 5.600 0.01 . 1 . . . . A 30 C H1' . 31257 1 172 . 1 . 1 14 14 C H2' H 1 4.517 0.01 . 1 . . . . A 30 C H2' . 31257 1 173 . 1 . 1 14 14 C H5 H 1 5.454 0.02 . 1 . . . . A 30 C H5 . 31257 1 174 . 1 . 1 14 14 C H6 H 1 7.590 0.01 . 1 . . . . A 30 C H6 . 31257 1 175 . 1 . 1 14 14 C H41 H 1 8.345 0.01 . . . . . . A 30 C H41 . 31257 1 176 . 1 . 1 14 14 C H42 H 1 6.918 0.00 . . . . . . A 30 C H42 . 31257 1 177 . 1 . 1 14 14 C C1' C 13 91.240 0.00 . 1 . . . . A 30 C C1' . 31257 1 178 . 1 . 1 14 14 C C5 C 13 95.308 0.00 . 1 . . . . A 30 C C5 . 31257 1 179 . 1 . 1 14 14 C C6 C 13 138.157 0.00 . 1 . . . . A 30 C C6 . 31257 1 180 . 1 . 1 14 14 C N4 N 15 98.909 0.00 . 1 . . . . A 30 C N4 . 31257 1 181 . 1 . 1 15 15 U H1' H 1 5.426 0.00 . 1 . . . . A 31 U H1' . 31257 1 182 . 1 . 1 15 15 U H2' H 1 4.226 0.00 . 1 . . . . A 31 U H2' . 31257 1 183 . 1 . 1 15 15 U H3 H 1 11.032 0.00 . 1 . . . . A 31 U H3 . 31257 1 184 . 1 . 1 15 15 U H3' H 1 4.038 0.00 . 1 . . . . A 31 U H3' . 31257 1 185 . 1 . 1 15 15 U H4' H 1 4.119 0.01 . 1 . . . . A 31 U H4' . 31257 1 186 . 1 . 1 15 15 U H5 H 1 5.539 0.01 . 1 . . . . A 31 U H5 . 31257 1 187 . 1 . 1 15 15 U H5' H 1 3.530 0.00 . . . . . . A 31 U H5' . 31257 1 188 . 1 . 1 15 15 U H5'' H 1 4.022 0.00 . . . . . . A 31 U H5'' . 31257 1 189 . 1 . 1 15 15 U H6 H 1 7.585 0.01 . 1 . . . . A 31 U H6 . 31257 1 190 . 1 . 1 15 15 U C1' C 13 91.631 0.00 . 1 . . . . A 31 U C1' . 31257 1 191 . 1 . 1 15 15 U C2' C 13 72.473 0.00 . 1 . . . . A 31 U C2' . 31257 1 192 . 1 . 1 15 15 U C4' C 13 82.694 0.00 . 1 . . . . A 31 U C4' . 31257 1 193 . 1 . 1 15 15 U C5 C 13 102.094 0.00 . 1 . . . . A 31 U C5 . 31257 1 194 . 1 . 1 15 15 U C5' C 13 67.938 0.01 . 1 . . . . A 31 U C5' . 31257 1 195 . 1 . 1 15 15 U C6 C 13 138.646 0.00 . 1 . . . . A 31 U C6 . 31257 1 196 . 1 . 1 15 15 U N3 N 15 157.610 0.00 . 1 . . . . A 31 U N3 . 31257 1 197 . 1 . 1 16 16 G H1 H 1 10.936 0.08 . 1 . . . . A 32 G H1 . 31257 1 198 . 1 . 1 16 16 G H1' H 1 5.574 0.00 . 1 . . . . A 32 G H1' . 31257 1 199 . 1 . 1 16 16 G H2' H 1 4.796 0.01 . 1 . . . . A 32 G H2' . 31257 1 200 . 1 . 1 16 16 G H3' H 1 4.404 0.00 . 1 . . . . A 32 G H3' . 31257 1 201 . 1 . 1 16 16 G H4' H 1 4.126 0.00 . 1 . . . . A 32 G H4' . 31257 1 202 . 1 . 1 16 16 G H5' H 1 3.846 0.06 . . . . . . A 32 G H5' . 31257 1 203 . 1 . 1 16 16 G H5'' H 1 3.984 0.05 . . . . . . A 32 G H5'' . 31257 1 204 . 1 . 1 16 16 G H8 H 1 7.891 0.01 . 1 . . . . A 32 G H8 . 31257 1 205 . 1 . 1 16 16 G H22 H 1 6.473 0.08 . . . . . . A 32 G H22 . 31257 1 206 . 1 . 1 16 16 G C1' C 13 87.153 0.00 . 1 . . . . A 32 G C1' . 31257 1 207 . 1 . 1 16 16 G C2' C 13 71.840 0.00 . 1 . . . . A 32 G C2' . 31257 1 208 . 1 . 1 16 16 G C4' C 13 82.694 0.00 . 1 . . . . A 32 G C4' . 31257 1 209 . 1 . 1 16 16 G C5' C 13 64.286 0.01 . 1 . . . . A 32 G C5' . 31257 1 210 . 1 . 1 16 16 G C8 C 13 138.039 0.00 . 1 . . . . A 32 G C8 . 31257 1 211 . 1 . 1 16 16 G N1 N 15 146.671 0.00 . 1 . . . . A 32 G N1 . 31257 1 212 . 1 . 1 17 17 G H1 H 1 10.783 0.00 . 1 . . . . A 33 G H1 . 31257 1 213 . 1 . 1 17 17 G H1' H 1 5.787 0.00 . 1 . . . . A 33 G H1' . 31257 1 214 . 1 . 1 17 17 G H2' H 1 4.603 0.01 . 1 . . . . A 33 G H2' . 31257 1 215 . 1 . 1 17 17 G H3' H 1 4.760 0.01 . 1 . . . . A 33 G H3' . 31257 1 216 . 1 . 1 17 17 G H4' H 1 4.179 0.00 . 1 . . . . A 33 G H4' . 31257 1 217 . 1 . 1 17 17 G H5' H 1 3.594 0.26 . . . . . . A 33 G H5' . 31257 1 218 . 1 . 1 17 17 G H5'' H 1 3.811 0.00 . . . . . . A 33 G H5'' . 31257 1 219 . 1 . 1 17 17 G H8 H 1 7.890 0.01 . 1 . . . . A 33 G H8 . 31257 1 220 . 1 . 1 17 17 G H21 H 1 6.416 0.00 . . . . . . A 33 G H21 . 31257 1 221 . 1 . 1 17 17 G H22 H 1 6.295 0.00 . . . . . . A 33 G H22 . 31257 1 222 . 1 . 1 17 17 G C1' C 13 87.055 0.00 . 1 . . . . A 33 G C1' . 31257 1 223 . 1 . 1 17 17 G C2' C 13 72.674 0.00 . 1 . . . . A 33 G C2' . 31257 1 224 . 1 . 1 17 17 G C4' C 13 82.870 0.00 . 1 . . . . A 33 G C4' . 31257 1 225 . 1 . 1 17 17 G C5' C 13 64.821 0.06 . 1 . . . . A 33 G C5' . 31257 1 226 . 1 . 1 17 17 G C8 C 13 137.526 0.54 . 1 . . . . A 33 G C8 . 31257 1 227 . 1 . 1 17 17 G N1 N 15 146.408 0.00 . 1 . . . . A 33 G N1 . 31257 1 228 . 1 . 1 17 17 G N2 N 15 73.157 0.00 . 1 . . . . A 33 G N2 . 31257 1 229 . 1 . 1 18 18 G H1 H 1 9.993 0.00 . 1 . . . . A 34 G H1 . 31257 1 230 . 1 . 1 18 18 G H1' H 1 5.987 0.00 . 1 . . . . A 34 G H1' . 31257 1 231 . 1 . 1 18 18 G H2' H 1 4.821 0.00 . 1 . . . . A 34 G H2' . 31257 1 232 . 1 . 1 18 18 G H3' H 1 5.274 0.00 . 1 . . . . A 34 G H3' . 31257 1 233 . 1 . 1 18 18 G H4' H 1 4.506 0.00 . 1 . . . . A 34 G H4' . 31257 1 234 . 1 . 1 18 18 G H5' H 1 4.181 0.00 . . . . . . A 34 G H5' . 31257 1 235 . 1 . 1 18 18 G H5'' H 1 4.276 0.00 . . . . . . A 34 G H5'' . 31257 1 236 . 1 . 1 18 18 G H8 H 1 7.961 0.00 . 1 . . . . A 34 G H8 . 31257 1 237 . 1 . 1 18 18 G C1' C 13 90.067 0.00 . 1 . . . . A 34 G C1' . 31257 1 238 . 1 . 1 18 18 G C2' C 13 74.069 0.00 . 1 . . . . A 34 G C2' . 31257 1 239 . 1 . 1 18 18 G C3' C 13 73.433 0.00 . 1 . . . . A 34 G C3' . 31257 1 240 . 1 . 1 18 18 G C4' C 13 84.102 0.00 . 1 . . . . A 34 G C4' . 31257 1 241 . 1 . 1 18 18 G C8 C 13 139.066 0.00 . 1 . . . . A 34 G C8 . 31257 1 242 . 1 . 1 19 19 G H1 H 1 12.833 0.01 . 1 . . . . A 35 G H1 . 31257 1 243 . 1 . 1 19 19 G H1' H 1 5.027 0.21 . 1 . . . . A 35 G H1' . 31257 1 244 . 1 . 1 19 19 G H2' H 1 4.594 0.19 . 1 . . . . A 35 G H2' . 31257 1 245 . 1 . 1 19 19 G H3' H 1 4.460 0.00 . 1 . . . . A 35 G H3' . 31257 1 246 . 1 . 1 19 19 G H4' H 1 4.301 0.00 . 1 . . . . A 35 G H4' . 31257 1 247 . 1 . 1 19 19 G H8 H 1 8.136 0.03 . 1 . . . . A 35 G H8 . 31257 1 248 . 1 . 1 19 19 G H21 H 1 8.477 0.01 . . . . . . A 35 G H21 . 31257 1 249 . 1 . 1 19 19 G H22 H 1 6.214 0.02 . . . . . . A 35 G H22 . 31257 1 250 . 1 . 1 19 19 G C1' C 13 90.291 0.00 . 1 . . . . A 35 G C1' . 31257 1 251 . 1 . 1 19 19 G C8 C 13 135.135 0.00 . 1 . . . . A 35 G C8 . 31257 1 252 . 1 . 1 19 19 G N1 N 15 147.525 0.00 . 1 . . . . A 35 G N1 . 31257 1 253 . 1 . 1 19 19 G N2 N 15 74.668 0.00 . 1 . . . . A 35 G N2 . 31257 1 254 . 1 . 1 19 19 G HO2' H 1 6.678 0.00 . 1 . . . . A 35 G HO2' . 31257 1 255 . 1 . 1 20 20 G H1 H 1 13.678 0.00 . 1 . . . . A 36 G H1 . 31257 1 256 . 1 . 1 20 20 G H1' H 1 5.947 0.00 . 1 . . . . A 36 G H1' . 31257 1 257 . 1 . 1 20 20 G H2' H 1 4.778 0.01 . 1 . . . . A 36 G H2' . 31257 1 258 . 1 . 1 20 20 G H3' H 1 4.655 0.00 . 1 . . . . A 36 G H3' . 31257 1 259 . 1 . 1 20 20 G H4' H 1 4.451 0.00 . 1 . . . . A 36 G H4' . 31257 1 260 . 1 . 1 20 20 G H5' H 1 4.159 0.00 . . . . . . A 36 G H5' . 31257 1 261 . 1 . 1 20 20 G H5'' H 1 4.302 0.00 . . . . . . A 36 G H5'' . 31257 1 262 . 1 . 1 20 20 G H8 H 1 7.692 0.05 . 1 . . . . A 36 G H8 . 31257 1 263 . 1 . 1 20 20 G C1' C 13 89.734 0.00 . 1 . . . . A 36 G C1' . 31257 1 264 . 1 . 1 20 20 G C2' C 13 73.013 0.00 . 1 . . . . A 36 G C2' . 31257 1 265 . 1 . 1 20 20 G C8 C 13 134.216 0.00 . 1 . . . . A 36 G C8 . 31257 1 266 . 1 . 1 20 20 G N1 N 15 147.098 0.00 . 1 . . . . A 36 G N1 . 31257 1 267 . 1 . 1 21 21 C H1' H 1 5.379 0.01 . 1 . . . . A 37 C H1' . 31257 1 268 . 1 . 1 21 21 C H2' H 1 4.430 0.02 . 1 . . . . A 37 C H2' . 31257 1 269 . 1 . 1 21 21 C H3' H 1 4.120 0.00 . 1 . . . . A 37 C H3' . 31257 1 270 . 1 . 1 21 21 C H4' H 1 4.515 0.01 . 1 . . . . A 37 C H4' . 31257 1 271 . 1 . 1 21 21 C H5 H 1 5.471 0.02 . 1 . . . . A 37 C H5 . 31257 1 272 . 1 . 1 21 21 C H5' H 1 4.046 0.00 . . . . . . A 37 C H5' . 31257 1 273 . 1 . 1 21 21 C H5'' H 1 4.296 0.00 . . . . . . A 37 C H5'' . 31257 1 274 . 1 . 1 21 21 C H6 H 1 7.060 0.04 . 1 . . . . A 37 C H6 . 31257 1 275 . 1 . 1 21 21 C H41 H 1 9.020 0.00 . . . . . . A 37 C H41 . 31257 1 276 . 1 . 1 21 21 C H42 H 1 7.198 0.00 . . . . . . A 37 C H42 . 31257 1 277 . 1 . 1 21 21 C C1' C 13 92.511 0.00 . 1 . . . . A 37 C C1' . 31257 1 278 . 1 . 1 21 21 C C2' C 13 72.744 0.00 . 1 . . . . A 37 C C2' . 31257 1 279 . 1 . 1 21 21 C C3' C 13 70.940 0.00 . 1 . . . . A 37 C C3' . 31257 1 280 . 1 . 1 21 21 C C4' C 13 81.559 0.00 . 1 . . . . A 37 C C4' . 31257 1 281 . 1 . 1 21 21 C C5 C 13 95.484 0.00 . 1 . . . . A 37 C C5 . 31257 1 282 . 1 . 1 21 21 C C5' C 13 64.887 0.01 . 1 . . . . A 37 C C5' . 31257 1 283 . 1 . 1 21 21 C C6 C 13 138.255 0.00 . 1 . . . . A 37 C C6 . 31257 1 284 . 1 . 1 21 21 C N4 N 15 99.989 0.00 . 1 . . . . A 37 C N4 . 31257 1 285 . 1 . 1 21 21 C HO2' H 1 6.822 0.00 . 1 . . . . A 37 C HO2' . 31257 1 286 . 1 . 1 22 22 U H1' H 1 5.604 0.01 . 1 . . . . A 38 U H1' . 31257 1 287 . 1 . 1 22 22 U H2' H 1 4.417 0.01 . 1 . . . . A 38 U H2' . 31257 1 288 . 1 . 1 22 22 U H3 H 1 14.343 0.01 . 1 . . . . A 38 U H3 . 31257 1 289 . 1 . 1 22 22 U H5 H 1 5.372 0.01 . 1 . . . . A 38 U H5 . 31257 1 290 . 1 . 1 22 22 U H6 H 1 7.870 0.02 . 1 . . . . A 38 U H6 . 31257 1 291 . 1 . 1 22 22 U C1' C 13 91.162 0.00 . 1 . . . . A 38 U C1' . 31257 1 292 . 1 . 1 22 22 U C2' C 13 73.017 0.00 . 1 . . . . A 38 U C2' . 31257 1 293 . 1 . 1 22 22 U C5 C 13 100.872 0.00 . 1 . . . . A 38 U C5 . 31257 1 294 . 1 . 1 22 22 U C6 C 13 138.294 0.00 . 1 . . . . A 38 U C6 . 31257 1 295 . 1 . 1 22 22 U N3 N 15 162.981 0.00 . 1 . . . . A 38 U N3 . 31257 1 296 . 1 . 1 23 23 C H1' H 1 5.532 0.01 . 1 . . . . A 39 C H1' . 31257 1 297 . 1 . 1 23 23 C H2' H 1 4.652 0.00 . 1 . . . . A 39 C H2' . 31257 1 298 . 1 . 1 23 23 C H5 H 1 5.574 0.01 . 1 . . . . A 39 C H5 . 31257 1 299 . 1 . 1 23 23 C H6 H 1 7.676 0.02 . 1 . . . . A 39 C H6 . 31257 1 300 . 1 . 1 23 23 C H41 H 1 8.617 0.01 . . . . . . A 39 C H41 . 31257 1 301 . 1 . 1 23 23 C H42 H 1 7.277 0.02 . . . . . . A 39 C H42 . 31257 1 302 . 1 . 1 23 23 C C1' C 13 91.279 0.00 . 1 . . . . A 39 C C1' . 31257 1 303 . 1 . 1 23 23 C C2' C 13 72.874 0.00 . 1 . . . . A 39 C C2' . 31257 1 304 . 1 . 1 23 23 C C5 C 13 95.464 0.00 . 1 . . . . A 39 C C5 . 31257 1 305 . 1 . 1 23 23 C C6 C 13 137.727 0.00 . 1 . . . . A 39 C C6 . 31257 1 306 . 1 . 1 23 23 C N4 N 15 106.165 0.00 . 1 . . . . A 39 C N4 . 31257 1 307 . 1 . 1 24 24 U H1' H 1 5.420 0.01 . 1 . . . . A 40 U H1' . 31257 1 308 . 1 . 1 24 24 U H2' H 1 4.484 0.00 . 1 . . . . A 40 U H2' . 31257 1 309 . 1 . 1 24 24 U H3 H 1 13.892 0.00 . 1 . . . . A 40 U H3 . 31257 1 310 . 1 . 1 24 24 U H5 H 1 5.722 0.14 . 1 . . . . A 40 U H5 . 31257 1 311 . 1 . 1 24 24 U H6 H 1 7.426 0.26 . 1 . . . . A 40 U H6 . 31257 1 312 . 1 . 1 24 24 U C1' C 13 91.807 0.00 . 1 . . . . A 40 U C1' . 31257 1 313 . 1 . 1 24 24 U C2' C 13 72.837 0.00 . 1 . . . . A 40 U C2' . 31257 1 314 . 1 . 1 24 24 U C5 C 13 102.074 0.00 . 1 . . . . A 40 U C5 . 31257 1 315 . 1 . 1 24 24 U N3 N 15 163.427 0.00 . 1 . . . . A 40 U N3 . 31257 1 316 . 1 . 1 25 25 C H1' H 1 4.931 0.01 . 1 . . . . A 41 C H1' . 31257 1 317 . 1 . 1 25 25 C H2' H 1 4.120 0.23 . 1 . . . . A 41 C H2' . 31257 1 318 . 1 . 1 25 25 C H5 H 1 5.799 0.01 . 1 . . . . A 41 C H5 . 31257 1 319 . 1 . 1 25 25 C H6 H 1 7.887 0.02 . 1 . . . . A 41 C H6 . 31257 1 320 . 1 . 1 25 25 C H41 H 1 8.359 0.00 . . . . . . A 41 C H41 . 31257 1 321 . 1 . 1 25 25 C H42 H 1 7.312 0.01 . . . . . . A 41 C H42 . 31257 1 322 . 1 . 1 25 25 C C1' C 13 91.719 0.00 . 1 . . . . A 41 C C1' . 31257 1 323 . 1 . 1 25 25 C C2' C 13 72.348 0.08 . 1 . . . . A 41 C C2' . 31257 1 324 . 1 . 1 25 25 C C5 C 13 95.777 0.00 . 1 . . . . A 41 C C5 . 31257 1 325 . 1 . 1 25 25 C C6 C 13 139.115 0.00 . 1 . . . . A 41 C C6 . 31257 1 326 . 1 . 1 25 25 C N4 N 15 100.311 0.00 . 1 . . . . A 41 C N4 . 31257 1 327 . 1 . 1 25 25 C HO2' H 1 6.889 0.00 . 1 . . . . A 41 C HO2' . 31257 1 328 . 1 . 1 26 26 U H1' H 1 5.383 0.00 . 1 . . . . A 42 U H1' . 31257 1 329 . 1 . 1 26 26 U H2' H 1 4.490 0.00 . 1 . . . . A 42 U H2' . 31257 1 330 . 1 . 1 26 26 U H3 H 1 13.649 0.00 . 1 . . . . A 42 U H3 . 31257 1 331 . 1 . 1 26 26 U H3' H 1 4.589 0.00 . 1 . . . . A 42 U H3' . 31257 1 332 . 1 . 1 26 26 U H4' H 1 4.336 0.00 . 1 . . . . A 42 U H4' . 31257 1 333 . 1 . 1 26 26 U H5 H 1 5.500 0.01 . 1 . . . . A 42 U H5 . 31257 1 334 . 1 . 1 26 26 U H6 H 1 7.923 0.01 . 1 . . . . A 42 U H6 . 31257 1 335 . 1 . 1 26 26 U C1' C 13 90.321 0.00 . 1 . . . . A 42 U C1' . 31257 1 336 . 1 . 1 26 26 U C5 C 13 100.803 0.00 . 1 . . . . A 42 U C5 . 31257 1 337 . 1 . 1 26 26 U C6 C 13 138.665 0.00 . 1 . . . . A 42 U C6 . 31257 1 338 . 1 . 1 26 26 U N3 N 15 161.797 0.00 . 1 . . . . A 42 U N3 . 31257 1 339 . 1 . 1 27 27 G H1 H 1 12.424 0.00 . 1 . . . . A 43 G H1 . 31257 1 340 . 1 . 1 27 27 G H1' H 1 5.741 0.00 . 1 . . . . A 43 G H1' . 31257 1 341 . 1 . 1 27 27 G H2' H 1 4.444 0.00 . 1 . . . . A 43 G H2' . 31257 1 342 . 1 . 1 27 27 G H8 H 1 7.700 0.00 . 1 . . . . A 43 G H8 . 31257 1 343 . 1 . 1 27 27 G C1' C 13 90.145 0.00 . 1 . . . . A 43 G C1' . 31257 1 344 . 1 . 1 27 27 G C8 C 13 134.236 0.00 . 1 . . . . A 43 G C8 . 31257 1 345 . 1 . 1 27 27 G N1 N 15 147.122 0.00 . 1 . . . . A 43 G N1 . 31257 1 346 . 1 . 1 27 27 G HO2' H 1 6.881 0.00 . 1 . . . . A 43 G HO2' . 31257 1 347 . 1 . 1 28 28 C H1' H 1 5.472 0.00 . 1 . . . . A 44 C H1' . 31257 1 348 . 1 . 1 28 28 C H2' H 1 4.226 0.00 . 1 . . . . A 44 C H2' . 31257 1 349 . 1 . 1 28 28 C H3' H 1 4.047 0.00 . 1 . . . . A 44 C H3' . 31257 1 350 . 1 . 1 28 28 C H5 H 1 5.175 0.02 . 1 . . . . A 44 C H5 . 31257 1 351 . 1 . 1 28 28 C H6 H 1 7.670 0.01 . 1 . . . . A 44 C H6 . 31257 1 352 . 1 . 1 28 28 C H41 H 1 8.483 0.00 . . . . . . A 44 C H41 . 31257 1 353 . 1 . 1 28 28 C H42 H 1 6.872 0.01 . . . . . . A 44 C H42 . 31257 1 354 . 1 . 1 28 28 C C1' C 13 91.220 0.00 . 1 . . . . A 44 C C1' . 31257 1 355 . 1 . 1 28 28 C C2' C 13 74.538 0.00 . 1 . . . . A 44 C C2' . 31257 1 356 . 1 . 1 28 28 C C5 C 13 94.173 0.00 . 1 . . . . A 44 C C5 . 31257 1 357 . 1 . 1 28 28 C C6 C 13 138.626 0.00 . 1 . . . . A 44 C C6 . 31257 1 358 . 1 . 1 28 28 C N4 N 15 99.345 0.00 . 1 . . . . A 44 C N4 . 31257 1 359 . 1 . 1 28 28 C HO2' H 1 6.838 0.00 . 1 . . . . A 44 C HO2' . 31257 1 360 . 1 . 1 29 29 C H1' H 1 5.744 0.01 . 1 . . . . A 45 C H1' . 31257 1 361 . 1 . 1 29 29 C H2' H 1 3.995 0.01 . 1 . . . . A 45 C H2' . 31257 1 362 . 1 . 1 29 29 C H4' H 1 4.160 0.01 . 1 . . . . A 45 C H4' . 31257 1 363 . 1 . 1 29 29 C H5 H 1 5.513 0.06 . 1 . . . . A 45 C H5 . 31257 1 364 . 1 . 1 29 29 C H6 H 1 7.682 0.02 . 1 . . . . A 45 C H6 . 31257 1 365 . 1 . 1 29 29 C H41 H 1 8.351 0.01 . . . . . . A 45 C H41 . 31257 1 366 . 1 . 1 29 29 C H42 H 1 7.050 0.01 . . . . . . A 45 C H42 . 31257 1 367 . 1 . 1 29 29 C C1' C 13 90.243 0.00 . 1 . . . . A 45 C C1' . 31257 1 368 . 1 . 1 29 29 C C2' C 13 74.773 0.00 . 1 . . . . A 45 C C2' . 31257 1 369 . 1 . 1 29 29 C C5 C 13 95.249 0.00 . 1 . . . . A 45 C C5 . 31257 1 370 . 1 . 1 29 29 C C6 C 13 139.428 0.00 . 1 . . . . A 45 C C6 . 31257 1 371 . 1 . 1 29 29 C N4 N 15 97.338 0.00 . 1 . . . . A 45 C N4 . 31257 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 31257 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; G18H1-H1 13.311 13.300 G18H1-C19H41 13.322 8.314 G18H1-C19H6 13.319 7.628 G18H1-G43H1 13.307 12.425 G18H1-C44H41 13.321 8.484 G18H1-C44H42 13.320 6.871 G18H1-C44H5 13.312 5.161 G18H1-C44H5 13.307 5.148 G18H1-C44H6 13.319 7.684 G18H1-C45H41 13.316 8.355 G18H1'-HO2' 5.895 6.959 G18H2'-HO2' 4.549 6.959 C19H42-H41 6.882 8.299 C19H42-H42 6.877 6.872 C19H42-H6 6.880 7.615 C19H42-U42H6 6.888 7.931 C19H5-H41 5.236 8.294 C19H5-H42 5.235 6.875 C19H5-H6 5.231 7.613 C19H5-G43H1 5.233 12.423 A20H2-C41H6 6.808 7.884 G21H1-A20H2 13.036 6.822 G21H1-H1 13.038 13.034 G21H1-U40H3 13.034 13.888 G21H1-C41H41 13.042 8.364 G21H1-C41H42 13.039 7.314 G21H1-C41H5 13.042 5.795 G21H1-C41H5 13.039 5.795 G21H1-C41H6 13.038 7.890 G21H1-U42H3 13.034 13.644 G21H1-U42H6 13.035 7.930 G21H1'-HO2' 5.690 6.574 G21H2'-HO2' 3.882 6.574 G22H1-H1 10.719 10.716 G22H1-H21 10.726 8.106 G22H1-H22 10.726 6.677 G22H1-G26H1 10.715 12.305 G22H1-G26H8 10.720 7.806 G22H1-A27H8 10.719 7.640 G22H1-U38H3 10.715 14.338 G22H1-C39H41 10.718 8.613 G22H1-C39H42 10.716 7.283 G22H1-U40H3 10.719 13.889 G22H1-U40H6 10.716 7.131 G22H1'-H8 5.860 7.498 G22H21-H22 8.111 6.673 G22H22-H21 6.673 8.111 G22H22-H22 6.678 6.676 G22H22-G26H8 6.679 7.819 G22H22-A27H8 6.675 7.638 U23H1'-H6 6.139 8.019 U23H5-H6 6.012 8.024 U23H5-H6 5.829 7.680 U23H5-C37H41 6.017 9.022 U23H5-C37H42 6.008 7.196 CH24H41-H41 12.038 12.045 CH24H41-H42 12.030 9.065 CH24H41-H5 12.038 6.149 CH24H41-H6 12.036 7.885 CH24H41-G36H8 12.040 7.697 CH24H41-C37H5 12.032 5.475 CH24H42-H42 9.061 9.071 CH24H42-H5 9.359 6.162 CH24H42-H5 9.069 6.151 CH24H42-H6 9.061 7.887 CH24H42-G35H8 9.065 8.086 CH24H42-G36H8 9.064 7.704 CH24H42-C37H5 9.348 5.404 CH24H42-C37H6 9.019 7.192 CH24H5-H42 6.155 9.073 CH24H5-H6 6.156 7.886 CH24H5-G35H8 6.151 8.088 CH24H5-G36H8 6.153 7.704 CH24H6-H42 7.889 9.059 U25H1'-G22H22 5.487 6.677 U25H3-G22H8 10.272 7.495 U25H3-C24H5 10.265 6.147 U25H3-C24H6 10.259 7.883 U25H3-H3 10.265 10.266 G26H1-G22H1 12.312 10.718 G26H1-H1 12.311 12.310 G26H1-H21 12.304 8.361 G26H1-H22 12.311 6.533 G26H1-A27H1' 12.312 6.082 G26H1-A27H2 12.312 7.409 G26H1-A27H8 12.310 7.637 G26H1-U38H3 12.310 14.332 G26H1-C39H41 12.313 8.614 G26H1-C39H42 12.315 7.284 G26H1-U40H1' 12.319 5.407 G26H1-U40H3 12.311 13.888 G26H1'-H8 5.932 7.810 G26H1'-A27H8 5.925 7.639 G26H22-H21 6.533 8.358 G26H22-H22 6.533 6.529 G26H22-A27H2 6.529 7.409 G26H22-A27H8 6.528 7.639 G26H8-G22H22 7.836 6.685 A27H1'-G26H21 6.081 8.358 A27H1'-G26H22 6.080 6.537 A27H1'-H1' 6.082 6.082 A27H1'-H2 6.084 7.405 A27H1'-H8 6.085 7.640 A27H1'-HO2' 6.084 6.737 A27H1'-G28H8 6.082 7.234 A27H2'-HO2' 4.857 6.744 A27H8-G22H22 7.638 6.675 A27H8-H8 7.838 7.834 A27HO2'-G28H8 6.740 7.232 G28H1-A27H2 13.301 7.403 G28H1-H1 13.315 13.297 G28H1-H21 13.294 8.595 G28H1-H22 13.295 6.190 G28H1-C29H1' 13.297 5.605 G28H1-C29H41 13.300 8.846 G28H1-C29H42 13.298 6.641 G28H1-G36H1 13.316 13.683 G28H1-C37H41 13.294 9.017 G28H1-C37H42 13.302 7.194 G28H1-U38H3 13.295 14.337 G28H1-U38H6 13.306 7.837 G28H1'-A27H2 5.847 7.406 G28H1'-H8 5.850 7.237 G28H1'-HO2' 5.853 6.917 G28H1'-C29H6 5.849 7.365 G28H2'-HO2' 4.446 6.929 G28H22-H21 6.197 8.594 G28H22-H22 6.203 6.197 C29H1'-H6 5.607 7.367 C29H1'-HO2' 5.598 6.915 C29H1'-C30H6 5.598 7.584 C29H2'-HO2' 4.447 6.902 C29H41-H41 8.845 8.844 C29H41-C37H41 8.840 9.016 C29H42-H41 6.641 8.848 C29H42-H42 6.638 6.637 C29H42-H6 6.638 7.361 C29H42-C30H41 6.642 8.342 C29H42-C30H42 6.635 6.919 C29H42-G36H8 6.630 7.818 C29H42-C37H41 6.642 9.022 C29H42-C37H42 6.637 7.201 C29H5-G28H8 5.311 7.232 C29H5-H41 5.305 8.843 C29H5-H42 5.311 6.635 C29H5-H6 5.305 7.361 C30H41-C29H41 8.343 8.847 C30H41-H41 8.348 8.345 C30H42-C29H41 6.920 8.844 C30H42-C29H6 6.920 7.362 C30H42-H41 6.917 8.343 C30H42-H42 6.911 6.917 C30H42-H6 6.919 7.577 C30H5-C29H6 5.444 7.365 C30H5-H41 5.441 8.360 C30H5-H42 5.438 6.919 C30H5-H6 5.439 7.584 U31H1'-G35H1 5.420 12.835 U31H1'-G35H21 5.435 8.480 U31H3-C30H41 11.031 8.341 U31H3-H3 11.038 11.032 U31H3-G35H1 11.028 12.842 U31H5-H6 5.522 7.559 G32H1-H1 10.981 10.971 G32H1-H22 10.783 6.295 G32H1-H22 10.976 6.512 G32H22-U31H6 6.508 7.556 G32H22-H1 6.509 10.970 G32H22-H22 6.497 6.516 G33H1-H22 10.783 6.295 G34H1-H1 9.990 9.996 G34H1'-H8 5.990 7.950 G34H1'-G35H8 5.998 8.093 G34H3'-H8 5.324 8.089 G35H1-U25H5 12.819 6.169 G35H1-C30H41 12.839 8.343 G35H1-C30H42 12.837 6.913 G35H1-H1 12.834 12.832 G35H1-H21 12.833 8.463 G35H1-H22 12.836 6.200 G35H1-G36H1 12.830 13.680 G35H1-G36H1' 12.823 5.945 G35H1'-H8 5.172 8.100 G35H1'-HO2' 5.174 6.679 G35H2'-HO2' 4.788 6.677 G35H21-H21 8.487 8.477 G35H22-C30H41 6.205 8.344 G35H22-H21 6.205 8.473 G35H22-H22 6.216 6.245 G36H1-G28H1 13.676 13.297 G36H1-C29H41 13.675 8.847 G36H1-C29H42 13.680 6.634 G36H1-C30H41 13.672 8.343 G36H1-C30H42 13.684 6.921 G36H1-C30H6 13.679 7.586 G36H1-G35H1 13.673 12.837 G36H1-H1 13.677 13.681 G36H1-C37H41 13.678 9.019 G36H1'-G35H1 5.941 12.837 G36H1'-G35H21 5.945 8.480 G36H1'-H8 5.950 7.705 G36H8-C24H42 7.700 9.066 G36H8-G35H8 7.638 8.106 G36H8-H8 7.633 7.638 C37H1'-H6 5.351 6.998 C37H1'-HO2' 5.346 6.822 C37H2'-HO2' 4.473 6.816 C37H41-H41 9.023 9.022 C37H42-H41 7.203 9.018 C37H42-H42 7.191 7.198 C37H5-H41 5.472 9.024 C37H5-H42 5.475 7.200 C37H5-H6 5.484 7.001 C37H6-H42 7.013 7.202 C37H6-H6 7.014 7.011 C37HO2'-U38H6 6.828 7.836 U38H1'-G28H21 5.576 8.611 U38H3-G22H1 14.346 10.719 U38H3-G26H1 14.350 12.310 U38H3-G26H21 14.345 8.608 U38H3-A27H2 14.349 7.411 U38H3-A27H8 14.339 7.644 U38H3-G28H1 14.345 13.296 U38H3-G28H1' 14.358 5.845 U38H3-H3 14.345 14.336 U38H3-C39H42 14.341 7.281 U38H5-H6 5.361 7.839 C39H41-H41 8.627 8.627 C39H42-C29H41 7.199 8.838 C39H42-H41 7.287 8.610 C39H42-H42 7.280 7.290 C39H42-H6 7.284 7.640 C39H5-G26H1 5.566 12.307 C39H5-H41 5.591 8.612 C39H5-H42 5.581 7.282 C39H5-H6 5.579 7.645 C39H5-U40H3 5.575 13.891 C39H6-H41 7.654 8.621 U40H1'-G26H22 5.400 6.532 U40H3-G21H1 13.900 13.034 U40H3-G22H1 13.890 10.716 U40H3-G26H1 13.892 12.309 U40H3-G26H21 13.896 8.356 U40H3-C39H41 13.895 8.612 U40H3-C39H42 13.892 7.284 U40H3-H3 13.893 13.889 U40H3-C41H5 13.889 5.810 U40H3-C41H6 13.891 7.884 U40H5-H6 5.862 7.133 U40H6-H6 7.582 7.582 C41H1'-U40H3 4.927 13.894 C41H1'-HO2' 4.927 6.888 C41H2'-HO2' 4.061 6.890 C41H42-H41 7.312 8.357 C41H42-H42 7.314 7.311 C41H42-H6 7.318 7.882 C41H5-G21H1 5.804 13.033 C41H5-U40H3 5.810 13.889 C41H5-H41 5.799 8.359 C41H5-H42 5.794 7.316 C41H5-H6 5.790 7.887 C41H6-H6 7.841 7.850 U42H3-A20H2 13.655 6.816 U42H3-G21H1 13.646 13.035 U42H3-H3 13.654 13.649 U42H3-H6 13.647 7.931 U42H3-G43H1 13.649 12.423 U42H5-H6 5.495 7.933 G43H1-G18H1 12.425 13.320 G43H1-C19H41 12.428 8.305 G43H1-C19H42 12.426 6.866 G43H1-C19H5 12.423 5.233 G43H1-C19H6 12.422 7.616 G43H1-A20H1' 12.427 5.835 G43H1-A20H2 12.428 6.820 G43H1-A20H8 12.422 7.827 G43H1-H1 12.424 12.423 G43H1-C44H42 12.424 6.872 G43H1-C44H6 12.426 7.675 G43H1'-HO2' 5.738 6.879 G43H2'-HO2' 4.449 6.883 C44H1'-G43H1 5.455 12.419 C44H2'-HO2' 4.221 6.838 C44H41-H41 8.481 8.479 C44H42-H41 6.869 8.483 C44H42-H42 6.879 6.882 C44H42-H6 6.872 7.681 C44H5-G18H1 5.161 13.312 C44H5-H41 5.149 8.483 C44H5-H42 5.147 6.862 C44H5-H6 5.140 7.680 C44H6-H6 7.655 7.655 C45H42-C44H41 7.037 8.487 C45H42-H41 7.058 8.354 C45H42-H42 7.051 7.052 C45H42-H6 7.058 7.626 C45H5-H41 5.439 8.343 C45H5-H42 5.447 7.047 C45H5-H6 5.441 7.629 ; save_