data_30940 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30940 _Entry.Title ; Hairpin near 3'-Splice Site of Influenza A Segment 7 Bound to 5-nt Oligonucleotide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-08-05 _Entry.Accession_date 2021-08-05 _Entry.Last_release_date 2021-08-30 _Entry.Original_release_date 2021-08-30 _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 A. Kauffmann A. D. . . 30940 2 S. Kennedy S. D. . . 30940 3 D. Turner D. H. . . 30940 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Hairpin . 30940 RNA . 30940 Splice-site . 30940 'bound modified-oligonucleotide' . 30940 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30940 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 177 30940 '31P chemical shifts' 12 30940 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-04-11 2021-08-05 update BMRB 'update entry citation' 30940 1 . . 2022-01-14 2021-08-05 original author 'original release' 30940 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7RQ5 'BMRB Entry Tracking System' 30940 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30940 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34983822 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Nuclear Magnetic Resonance reveals a two hairpin equilibrium near the 3'-splice site of Influenza A segment 7 mRNA that can be shifted by oligonucleotides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev RNA _Citation.Journal_name_full . _Citation.Journal_volume 28 _Citation.Journal_issue 4 _Citation.Journal_ASTM RNARFU _Citation.Journal_ISSN . _Citation.Journal_CSD 2122 _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 508 _Citation.Page_last 522 _Citation.Year 2022 _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 A. Kauffmann A. D. . . 30940 1 2 S. Kennedy S. D. . . 30940 1 3 W. Moss W. N. . . 30940 1 4 E. Kierzek E. . . . 30940 1 5 R. Kierzek R. . . . 30940 1 6 D. Turner D. H. . . 30940 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30940 _Assembly.ID 1 _Assembly.Name "RNA (5'-R(*AP*UP*CP*CP*AP*GP*AP*AP*AP*CP*GP*GP*AP*UP*GP*GP*AP*UP*A)-3'), RNA (5'-D(*(MU5)P*(MLC)P*(MRC))-R(P*(LG)P*(MU3))-3')" _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 . . . . . . 30940 1 2 unit_2 2 $entity_2 B B yes . . . . . . 30940 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30940 _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 ; AUCCAGAAACGGAUGGAUA ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _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 6148.762 _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 . A . 30940 1 2 . U . 30940 1 3 . C . 30940 1 4 . C . 30940 1 5 . A . 30940 1 6 . G . 30940 1 7 . A . 30940 1 8 . A . 30940 1 9 . A . 30940 1 10 . C . 30940 1 11 . G . 30940 1 12 . G . 30940 1 13 . A . 30940 1 14 . U . 30940 1 15 . G . 30940 1 16 . G . 30940 1 17 . A . 30940 1 18 . U . 30940 1 19 . A . 30940 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 . A 1 1 30940 1 . U 2 2 30940 1 . C 3 3 30940 1 . C 4 4 30940 1 . A 5 5 30940 1 . G 6 6 30940 1 . A 7 7 30940 1 . A 8 8 30940 1 . A 9 9 30940 1 . C 10 10 30940 1 . G 11 11 30940 1 . G 12 12 30940 1 . A 13 13 30940 1 . U 14 14 30940 1 . G 15 15 30940 1 . G 16 16 30940 1 . A 17 17 30940 1 . U 18 18 30940 1 . A 19 19 30940 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30940 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXX ; _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 5 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1603.071 _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 20 OMU . 30940 2 2 21 LCC . 30940 2 3 22 OMC . 30940 2 4 23 LCG . 30940 2 5 24 OMU . 30940 2 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 . OMU 1 1 30940 2 . LCC 2 2 30940 2 . OMC 3 3 30940 2 . LCG 4 4 30940 2 . OMU 5 5 30940 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 30940 _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 . 11320 organism . 'Influenza A virus' 'Influenza A virus' . . Viruses . Alphainfluenzavirus 'Influenza A virus' . . . . . . . . . . . . . 30940 1 2 2 $entity_2 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 30940 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 30940 _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' . . . . . . . . . . . . . . . . 30940 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30940 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LCC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LCC _Chem_comp.Entry_ID 30940 _Chem_comp.ID LCC _Chem_comp.Provenance PDB _Chem_comp.Name '[(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE' _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code LCC _Chem_comp.PDB_code LCC _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 LCH _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code LCC _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 23 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H16N3O8P/c1-5-2-14(10(16)13-8(5)12)9-6-7(15)11(22-9,3-20-6)4-21-23(17,18)19/h2,6-7,9,15H,3-4H2,1H3,(H2,12,13,16)(H2,17,18,19)/t6-,7+,9-,11-/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 . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H16 N3 O8 P' _Chem_comp.Formula_weight 349.234 _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 no _Chem_comp.Model_coordinates_db_code 1H0Q _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 CC1=CN(C(=O)N=C1N)C2C3C(C(O2)(CO3)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 30940 LCC CC1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30940 LCC CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O)CO[P](O)(O)=O)C(=O)N=C1N SMILES_CANONICAL CACTVS 3.341 30940 LCC CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O)CO[P](O)(O)=O)C(=O)N=C1N SMILES CACTVS 3.341 30940 LCC ; InChI=1S/C11H16N3O8P/c1-5-2-14(10(16)13-8(5)12)9-6-7(15)11(22-9,3-20-6)4-21-23(17,18)19/h2,6-7,9,15H,3-4H2,1H3,(H2,12,13,16)(H2,17,18,19)/t6-,7+,9-,11-/m1/s1 ; InChI InChI 1.03 30940 LCC O=C1N=C(N)C(=CN1C3OC2(C(O)C3OC2)COP(=O)(O)O)C SMILES ACDLabs 10.04 30940 LCC RSSHBVFUGGVGMZ-YRCORFKGSA-N InChIKey InChI 1.03 30940 LCC 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 4-amino-1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-5-methylpyrimidin-2(1H)-one 'SYSTEMATIC NAME' ACDLabs 10.04 30940 LCC ; [(1R,4R,5R,7S)-5-(4-amino-5-methyl-2-oxo-pyrimidin-1-yl)-7-hydroxy-3,6-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30940 LCC 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 O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . -1.824 . 13.118 . -12.576 . 0.106 -0.679 -2.962 1 . 30940 LCC C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . -2.609 . 12.840 . -13.720 . -0.069 0.496 -2.169 2 . 30940 LCC C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . -3.999 . 12.416 . -13.240 . -0.910 0.159 -0.936 3 . 30940 LCC O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . -3.969 . 11.205 . -12.475 . -0.352 -0.832 -0.027 4 . 30940 LCC C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . -5.142 . 11.212 . -11.663 . -1.113 -0.757 1.194 5 . 30940 LCC N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . -4.841 . 11.305 . -10.199 . -0.229 -0.471 2.326 6 . 30940 LCC C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -3.606 . 11.710 . -9.736 . 0.987 0.102 2.108 7 . 30940 LCC C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . -3.341 . 11.801 . -8.408 . 1.796 0.362 3.162 8 . 30940 LCC C5M C5M C5M C5M . C . . N 0 . . . 1 N N . . . . -1.979 . 12.266 . -7.921 . 3.147 0.995 2.952 9 . 30940 LCC C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . -4.402 . 11.439 . -7.497 . 1.357 0.024 4.459 10 . 30940 LCC N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . -4.235 . 11.486 . -6.171 . 2.159 0.277 5.548 11 . 30940 LCC N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . -5.595 . 11.035 . -7.956 . 0.162 -0.527 4.624 12 . 30940 LCC C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . -5.852 . 10.954 . -9.293 . -0.621 -0.776 3.577 13 . 30940 LCC O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -6.958 . 10.583 . -9.683 . -1.713 -1.290 3.754 14 . 30940 LCC C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . -4.699 . 13.430 . -12.335 . -1.238 1.332 0.056 15 . 30940 LCC C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . -5.861 . 12.456 . -12.210 . -2.120 0.416 0.984 16 . 30940 LCC O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . -6.259 . 12.171 . -13.555 . -3.078 -0.113 0.025 17 . 30940 LCC O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . -5.042 . 14.680 . -12.912 . -1.993 2.378 -0.558 18 . 30940 LCC C6' C6' C6' C6* . C . . N 0 . . . 1 N N . . . . -5.064 . 12.243 . -14.333 . -2.360 -0.350 -1.201 19 . 30940 LCC P P P P . P . . N 0 . . . 1 N N . . . . -0.315 . 13.673 . -12.669 . 0.994 -0.254 -4.236 20 . 30940 LCC O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . -0.274 . 14.726 . -13.709 . 1.232 -1.538 -5.177 21 . 30940 LCC O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 0.128 . 13.987 . -11.293 . 2.299 0.268 -3.774 22 . 30940 LCC OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 0.540 . 12.411 . -13.197 . 0.223 0.886 -5.070 23 . 30940 LCC H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . -2.157 . 12.039 . -14.305 . 0.904 0.871 -1.854 24 . 30940 LCC H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . -2.692 . 13.736 . -14.337 . -0.579 1.258 -2.759 25 . 30940 LCC H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . -5.755 . 10.320 . -11.823 . -1.651 -1.690 1.362 26 . 30940 LCC H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -2.836 . 11.973 . -10.443 . 1.302 0.348 1.104 27 . 30940 LCC H5M1 H5M1 H5M1 1H5M . H . . N 0 . . . 0 N N . . . . -1.601 . 11.580 . -7.162 . 3.643 1.122 3.915 28 . 30940 LCC H5M2 H5M2 H5M2 2H5M . H . . N 0 . . . 0 N N . . . . -1.268 . 12.293 . -8.748 . 3.754 0.354 2.313 29 . 30940 LCC H5M3 H5M3 H5M3 3H5M . H . . N 0 . . . 0 N N . . . . -2.066 . 13.264 . -7.494 . 3.022 1.968 2.477 30 . 30940 LCC H41 H41 H41 1H4 . H . . N 0 . . . 1 N N . . . . -4.998 . 11.204 . -5.568 . 1.851 0.051 6.439 31 . 30940 LCC H42 H42 H42 2H4 . H . . N 0 . . . 1 N N . . . . -3.347 . 11.763 . -5.782 . 3.032 0.681 5.424 32 . 30940 LCC H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . -4.169 . 13.582 . -11.395 . -0.351 1.711 0.564 33 . 30940 LCC H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 N N . . . . -6.668 . 12.804 . -11.568 . -2.537 0.881 1.878 34 . 30940 LCC H3T H3T H3T H3T . H . . N 0 . . . 1 N Y . . . . -4.236 . 15.185 . -13.043 . -2.347 2.925 0.156 35 . 30940 LCC H6'1 H6'1 H6'1 1H6* . H . . N 0 . . . 0 N N . . . . -4.893 . 11.360 . -14.953 . -2.814 0.209 -2.019 36 . 30940 LCC H6'2 H6'2 H6'2 2H6* . H . . N 0 . . . 0 N N . . . . -5.096 . 13.127 . -14.972 . -2.350 -1.416 -1.433 37 . 30940 LCC H1P H1P H1P H1P . H . . N 0 . . . 1 N N . . . . 0.616 . 15.053 . -13.764 . 1.767 -1.241 -5.925 38 . 30940 LCC HXT HXT HXT HXT . H . . N 0 . . . 1 N N . . . . 1.430 . 12.738 . -13.252 . -0.619 0.505 -5.351 39 . 30940 LCC 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 O5' C5' N N 1 . 30940 LCC 2 . SING O5' P N N 2 . 30940 LCC 3 . SING C5' C4' N N 3 . 30940 LCC 4 . SING C5' H5'1 N N 4 . 30940 LCC 5 . SING C5' H5'2 N N 5 . 30940 LCC 6 . SING C4' O4' N N 6 . 30940 LCC 7 . SING C4' C3' N N 7 . 30940 LCC 8 . SING C4' C6' N N 8 . 30940 LCC 9 . SING O4' C1' N N 9 . 30940 LCC 10 . SING C1' N1 N N 10 . 30940 LCC 11 . SING C1' C2' N N 11 . 30940 LCC 12 . SING C1' H1' N N 12 . 30940 LCC 13 . SING N1 C6 N N 13 . 30940 LCC 14 . SING N1 C2 N N 14 . 30940 LCC 15 . DOUB C6 C5 N N 15 . 30940 LCC 16 . SING C6 H6 N N 16 . 30940 LCC 17 . SING C5 C5M N N 17 . 30940 LCC 18 . SING C5 C4 N N 18 . 30940 LCC 19 . SING C5M H5M1 N N 19 . 30940 LCC 20 . SING C5M H5M2 N N 20 . 30940 LCC 21 . SING C5M H5M3 N N 21 . 30940 LCC 22 . SING C4 N4 N N 22 . 30940 LCC 23 . DOUB C4 N3 N N 23 . 30940 LCC 24 . SING N4 H41 N N 24 . 30940 LCC 25 . SING N4 H42 N N 25 . 30940 LCC 26 . SING N3 C2 N N 26 . 30940 LCC 27 . DOUB C2 O2 N N 27 . 30940 LCC 28 . SING C3' C2' N N 28 . 30940 LCC 29 . SING C3' O3' N N 29 . 30940 LCC 30 . SING C3' H3' N N 30 . 30940 LCC 31 . SING C2' O2' N N 31 . 30940 LCC 32 . SING C2' H2'1 N N 32 . 30940 LCC 33 . SING O2' C6' N N 33 . 30940 LCC 34 . SING O3' H3T N N 34 . 30940 LCC 35 . SING C6' H6'1 N N 35 . 30940 LCC 36 . SING C6' H6'2 N N 36 . 30940 LCC 37 . SING P O1P N N 37 . 30940 LCC 38 . DOUB P O2P N N 38 . 30940 LCC 39 . SING P OXT N N 39 . 30940 LCC 40 . SING O1P H1P N N 40 . 30940 LCC 41 . SING OXT HXT N N 41 . 30940 LCC stop_ save_ save_chem_comp_LCG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LCG _Chem_comp.Entry_ID 30940 _Chem_comp.ID LCG _Chem_comp.Provenance PDB _Chem_comp.Name '[(1R,3R,4R,7S)-7-HYDROXY-3-(GUANIN-9-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE' _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code LCG _Chem_comp.PDB_code LCG _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 G _Chem_comp.Three_letter_code LCG _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 25 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-3-16(7)9-5-6(17)11(24-9,1-22-5)2-23-25(19,20)21/h3,5-6,9,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,9-,11-/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 DG _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H14 N5 O8 P' _Chem_comp.Formula_weight 375.231 _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 no _Chem_comp.Model_coordinates_db_code 1H0Q _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 FZGXOAHULCKQGE-HLJYALQUSA-N InChIKey InChI 1.03 30940 LCG ; InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-3-16(7)9-5-6(17)11(24-9,1-22-5)2-23-25(19,20)21/h3,5-6,9,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,9-,11-/m1/s1 ; InChI InChI 1.03 30940 LCG NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@]4(CO[C@@H]3[C@@H]4O)CO[P](O)(O)=O SMILES_CANONICAL CACTVS 3.341 30940 LCG NC1=Nc2n(cnc2C(=O)N1)[CH]3O[C]4(CO[CH]3[CH]4O)CO[P](O)(O)=O SMILES CACTVS 3.341 30940 LCG O=C2NC(=Nc1n(cnc12)C4OC3(C(O)C4OC3)COP(=O)(O)O)N SMILES ACDLabs 10.04 30940 LCG c1nc2c(n1C3C4C(C(O3)(CO4)COP(=O)(O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 30940 LCG c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@@](O3)(CO4)COP(=O)(O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30940 LCG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-amino-9-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-1,9-dihydro-6H-purin-6-one 'SYSTEMATIC NAME' ACDLabs 10.04 30940 LCG '[(1R,4R,6R,7S)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-4-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30940 LCG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P P P P . P . . N 0 . . . 1 N N . . . . -3.891 . -2.803 . 5.998 . -0.875 -0.421 4.967 1 . 30940 LCG OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . -3.951 . -1.905 . 7.172 . -2.171 0.235 4.681 2 . 30940 LCG O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . -2.350 . -3.199 . 5.735 . -0.131 -0.765 3.581 3 . 30940 LCG C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . -1.458 . -3.515 . 6.788 . 0.068 0.475 2.901 4 . 30940 LCG C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 0.543 . -2.751 . 5.353 . 1.110 1.467 0.675 5 . 30940 LCG C6' C6' C6' C6* . C . . N 0 . . . 1 N N . . . . 1.036 . -4.135 . 7.189 . 2.200 -0.414 1.649 6 . 30940 LCG N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 0.621 . -4.660 . 3.005 . -0.218 -0.007 -1.666 7 . 30940 LCG C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . -0.581 . -4.331 . 2.417 . -1.343 0.730 -1.438 8 . 30940 LCG C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 1.498 . -4.820 . 1.957 . -0.140 -0.231 -3.014 9 . 30940 LCG N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . -0.544 . -4.300 . 1.115 . -1.952 0.966 -2.563 10 . 30940 LCG C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 0.771 . -4.627 . 0.803 . -1.256 0.396 -3.577 11 . 30940 LCG C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 1.413 . -4.777 . -0.469 . -1.436 0.327 -4.979 12 . 30940 LCG C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 1.703 . -3.696 . 5.061 . 1.839 0.600 -0.416 13 . 30940 LCG O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 0.924 . -4.659 . -1.590 . -2.394 0.860 -5.512 14 . 30940 LCG C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . -0.095 . -3.864 . 6.178 . 0.775 0.218 1.569 15 . 30940 LCG C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 0.963 . -4.885 . 4.435 . 0.732 -0.473 -0.654 16 . 30940 LCG C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 3.420 . -5.262 . 0.850 . 0.546 -0.935 -5.104 17 . 30940 LCG N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 2.763 . -5.106 . -0.353 . -0.517 -0.338 -5.712 18 . 30940 LCG O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . -0.183 . -4.968 . 5.272 . 0.071 -0.629 0.617 19 . 30940 LCG OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . -4.472 . -2.368 . 4.709 . -1.133 -1.781 5.789 20 . 30940 LCG N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 4.718 . -5.551 . 0.790 . 1.460 -1.610 -5.873 21 . 30940 LCG N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 2.823 . -5.135 . 2.047 . 0.725 -0.878 -3.803 22 . 30940 LCG O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 2.184 . -4.110 . 6.342 . 2.830 -0.094 0.393 23 . 30940 LCG O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 0.909 . -1.588 . 6.085 . 1.991 2.387 1.324 24 . 30940 LCG OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . -4.586 . -4.199 . 6.407 . 0.046 0.567 5.841 25 . 30940 LCG H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . -1.835 . -4.366 . 7.355 . -0.896 0.947 2.715 26 . 30940 LCG H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . -1.351 . -2.655 . 7.449 . 0.681 1.133 3.517 27 . 30940 LCG H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . -0.050 . -2.509 . 4.469 . 0.215 1.958 0.291 28 . 30940 LCG H6'1 H6'1 H6'1 1H6* . H . . N 0 . . . 0 N N . . . . 0.928 . -5.075 . 7.741 . 2.761 0.021 2.475 29 . 30940 LCG H6'2 H6'2 H6'2 2H6* . H . . N 0 . . . 0 N N . . . . 1.099 . -3.316 . 7.906 . 2.127 -1.495 1.770 30 . 30940 LCG H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . -1.497 . -4.127 . 2.955 . -1.679 1.067 -0.468 31 . 30940 LCG H2' H2' H2' 1H2* . H . . N 0 . . . 1 N N . . . . 2.475 . -3.281 . 4.415 . 2.216 1.129 -1.292 32 . 30940 LCG H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 1.569 . -5.791 . 4.496 . 1.181 -1.417 -0.964 33 . 30940 LCG H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 3.279 . -5.235 . -1.211 . -0.620 -0.399 -6.674 34 . 30940 LCG HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . -4.433 . -2.945 . 3.955 . -1.580 -1.531 6.610 35 . 30940 LCG H21 H21 H21 1H2 . H . . N 0 . . . 1 N N . . . . 5.180 . -5.637 . -0.108 . 2.225 -2.036 -5.456 36 . 30940 LCG H22 H22 H22 2H2 . H . . N 0 . . . 1 N N . . . . 5.229 . -5.684 . 1.649 . 1.340 -1.664 -6.834 37 . 30940 LCG HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . 1.306 . -0.895 . 5.571 . 2.325 2.983 0.640 38 . 30940 LCG HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . -4.547 . -4.776 . 5.653 . 0.878 0.102 6.004 39 . 30940 LCG 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 P OP1 N N 1 . 30940 LCG 2 . SING P O5' N N 2 . 30940 LCG 3 . SING P OP2 N N 3 . 30940 LCG 4 . SING P OP3 N N 4 . 30940 LCG 5 . SING O5' C5' N N 5 . 30940 LCG 6 . SING C5' C4' N N 6 . 30940 LCG 7 . SING C5' H5' N N 7 . 30940 LCG 8 . SING C5' H5'' N N 8 . 30940 LCG 9 . SING C3' C2' N N 9 . 30940 LCG 10 . SING C3' C4' N N 10 . 30940 LCG 11 . SING C3' O3' N N 11 . 30940 LCG 12 . SING C3' H3' N N 12 . 30940 LCG 13 . SING C6' C4' N N 13 . 30940 LCG 14 . SING C6' O2' N N 14 . 30940 LCG 15 . SING C6' H6'1 N N 15 . 30940 LCG 16 . SING C6' H6'2 N N 16 . 30940 LCG 17 . SING N9 C8 Y N 17 . 30940 LCG 18 . SING N9 C4 Y N 18 . 30940 LCG 19 . SING N9 C1' N N 19 . 30940 LCG 20 . DOUB C8 N7 Y N 20 . 30940 LCG 21 . SING C8 H8 N N 21 . 30940 LCG 22 . DOUB C4 C5 Y N 22 . 30940 LCG 23 . SING C4 N3 N N 23 . 30940 LCG 24 . SING N7 C5 Y N 24 . 30940 LCG 25 . SING C5 C6 N N 25 . 30940 LCG 26 . DOUB C6 O6 N N 26 . 30940 LCG 27 . SING C6 N1 N N 27 . 30940 LCG 28 . SING C2' C1' N N 28 . 30940 LCG 29 . SING C2' O2' N N 29 . 30940 LCG 30 . SING C2' H2' N N 30 . 30940 LCG 31 . SING C4' O4' N N 31 . 30940 LCG 32 . SING C1' O4' N N 32 . 30940 LCG 33 . SING C1' H1' N N 33 . 30940 LCG 34 . SING C2 N1 N N 34 . 30940 LCG 35 . SING C2 N2 N N 35 . 30940 LCG 36 . DOUB C2 N3 N N 36 . 30940 LCG 37 . SING N1 H1 N N 37 . 30940 LCG 38 . SING OP2 HOP2 N N 38 . 30940 LCG 39 . SING N2 H21 N N 39 . 30940 LCG 40 . SING N2 H22 N N 40 . 30940 LCG 41 . SING O3' HO3' N N 41 . 30940 LCG 42 . SING OP3 HOP3 N N 42 . 30940 LCG stop_ save_ save_chem_comp_OMC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OMC _Chem_comp.Entry_ID 30940 _Chem_comp.ID OMC _Chem_comp.Provenance PDB _Chem_comp.Name O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code OMC _Chem_comp.PDB_code OMC _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 OMC _Chem_comp.Number_atoms_all 38 _Chem_comp.Number_atoms_nh 22 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 N3 O8 P' _Chem_comp.Formula_weight 337.223 _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 no _Chem_comp.Model_coordinates_db_code 1EVV _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 COC1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 30940 OMC CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30940 OMC CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N SMILES_CANONICAL CACTVS 3.341 30940 OMC CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N SMILES CACTVS 3.341 30940 OMC ; InChI=1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1 ; InChI InChI 1.03 30940 OMC O=C1N=C(N)C=CN1C2OC(C(O)C2OC)COP(=O)(O)O SMILES ACDLabs 10.04 30940 OMC USRXKJOTSNCJMA-ZOQUXTDFSA-N InChIKey InChI 1.03 30940 OMC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "2'-O-methylcytidine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 30940 OMC '[(2R,3R,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-4-methoxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30940 OMC 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 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 47.544 . -6.422 . -2.741 . -0.215 -0.553 -2.308 1 . 30940 OMC C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 46.487 . -6.797 . -1.938 . -0.953 0.568 -2.230 2 . 30940 OMC N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 45.326 . -6.104 . -2.002 . -1.849 0.868 -3.169 3 . 30940 OMC C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 45.220 . -5.060 . -2.831 . -2.045 0.059 -4.202 4 . 30940 OMC C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 46.306 . -4.641 . -3.651 . -1.291 -1.127 -4.310 5 . 30940 OMC C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 47.440 . -5.344 . -3.573 . -0.380 -1.415 -3.350 6 . 30940 OMC O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 46.638 . -7.765 . -1.179 . -0.792 1.329 -1.290 7 . 30940 OMC N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . 44.053 . -4.404 . -2.882 . -2.977 0.376 -5.162 8 . 30940 OMC C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 48.763 . -7.219 . -2.694 . 0.767 -0.853 -1.263 9 . 30940 OMC C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 48.809 . -8.221 . -3.841 . 1.773 0.315 -1.102 10 . 30940 OMC O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 49.574 . -9.370 . -3.415 . 2.859 0.183 -2.022 11 . 30940 OMC CM2 CM2 CM2 CM2 . C . . N 0 . . . 1 N N . . . . 48.956 . -10.355 . -2.550 . 3.348 1.501 -2.275 12 . 30940 OMC C3' C3' C3' C3* . C . . R 0 . . . 1 N N . . . . 49.502 . -7.400 . -4.917 . 2.258 0.127 0.355 13 . 30940 OMC C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 50.540 . -6.645 . -4.109 . 1.151 -0.715 1.016 14 . 30940 OMC O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 49.870 . -6.354 . -2.856 . 0.128 -0.927 0.029 15 . 30940 OMC O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 50.123 . -8.223 . -5.896 . 3.505 -0.570 0.381 16 . 30940 OMC C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 50.991 . -5.353 . -4.727 . 0.572 0.035 2.217 17 . 30940 OMC O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 49.863 . -4.589 . -5.132 . -0.452 -0.753 2.823 18 . 30940 OMC P P P P . P . . N 0 . . . 1 N N . . . . 50.061 . -3.172 . -5.832 . -1.013 0.092 4.073 19 . 30940 OMC OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 48.737 . -2.663 . -6.280 . -1.558 1.381 3.590 20 . 30940 OMC OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 51.183 . -3.288 . -6.804 . -2.178 -0.741 4.806 21 . 30940 OMC OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . 50.576 . -2.215 . -4.643 . 0.183 0.371 5.113 22 . 30940 OMC H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 46.269 . -3.780 . -4.339 . -1.438 -1.796 -5.145 23 . 30940 OMC H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 48.293 . -5.033 . -4.198 . 0.209 -2.318 -3.411 24 . 30940 OMC HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 N N . . . . 43.972 . -3.607 . -3.514 . -3.494 1.194 -5.085 25 . 30940 OMC HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 N N . . . . 43.797 . -4.107 . -1.940 . -3.117 -0.216 -5.917 26 . 30940 OMC H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 48.788 . -7.761 . -1.720 . 1.291 -1.782 -1.486 27 . 30940 OMC H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 47.832 . -8.632 . -4.188 . 1.275 1.276 -1.226 28 . 30940 OMC HM21 HM21 HM21 1HM2 . H . . N 0 . . . 0 N N . . . . 49.546 . -11.241 . -2.221 . 4.182 1.451 -2.975 29 . 30940 OMC HM22 HM22 HM22 2HM2 . H . . N 0 . . . 0 N N . . . . 48.558 . -9.836 . -1.646 . 2.551 2.110 -2.702 30 . 30940 OMC HM23 HM23 HM23 3HM2 . H . . N 0 . . . 0 N N . . . . 48.015 . -10.711 . -3.030 . 3.686 1.949 -1.340 31 . 30940 OMC H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 48.804 . -6.749 . -5.495 . 2.352 1.092 0.853 32 . 30940 OMC H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 51.465 . -7.261 . -4.021 . 1.558 -1.673 1.339 33 . 30940 OMC HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N Y . . . . 50.556 . -7.710 . -6.568 . 3.757 -0.657 1.310 34 . 30940 OMC H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 51.664 . -4.777 . -4.049 . 1.363 0.223 2.943 35 . 30940 OMC H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 51.707 . -5.518 . -5.565 . 0.152 0.984 1.884 36 . 30940 OMC HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 51.301 . -2.442 . -7.221 . -2.486 -0.200 5.546 37 . 30940 OMC HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 50.694 . -1.369 . -5.060 . 0.509 -0.491 5.402 38 . 30940 OMC 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 N1 C2 N N 1 . 30940 OMC 2 . SING N1 C6 N N 2 . 30940 OMC 3 . SING N1 C1' N N 3 . 30940 OMC 4 . SING C2 N3 N N 4 . 30940 OMC 5 . DOUB C2 O2 N N 5 . 30940 OMC 6 . DOUB N3 C4 N N 6 . 30940 OMC 7 . SING C4 C5 N N 7 . 30940 OMC 8 . SING C4 N4 N N 8 . 30940 OMC 9 . DOUB C5 C6 N N 9 . 30940 OMC 10 . SING C5 H5 N N 10 . 30940 OMC 11 . SING C6 H6 N N 11 . 30940 OMC 12 . SING N4 HN41 N N 12 . 30940 OMC 13 . SING N4 HN42 N N 13 . 30940 OMC 14 . SING C1' C2' N N 14 . 30940 OMC 15 . SING C1' O4' N N 15 . 30940 OMC 16 . SING C1' H1' N N 16 . 30940 OMC 17 . SING C2' O2' N N 17 . 30940 OMC 18 . SING C2' C3' N N 18 . 30940 OMC 19 . SING C2' H2' N N 19 . 30940 OMC 20 . SING O2' CM2 N N 20 . 30940 OMC 21 . SING CM2 HM21 N N 21 . 30940 OMC 22 . SING CM2 HM22 N N 22 . 30940 OMC 23 . SING CM2 HM23 N N 23 . 30940 OMC 24 . SING C3' C4' N N 24 . 30940 OMC 25 . SING C3' O3' N N 25 . 30940 OMC 26 . SING C3' H3' N N 26 . 30940 OMC 27 . SING C4' O4' N N 27 . 30940 OMC 28 . SING C4' C5' N N 28 . 30940 OMC 29 . SING C4' H4' N N 29 . 30940 OMC 30 . SING O3' HO3' N N 30 . 30940 OMC 31 . SING C5' O5' N N 31 . 30940 OMC 32 . SING C5' H5' N N 32 . 30940 OMC 33 . SING C5' H5'' N N 33 . 30940 OMC 34 . SING O5' P N N 34 . 30940 OMC 35 . DOUB P OP1 N N 35 . 30940 OMC 36 . SING P OP2 N N 36 . 30940 OMC 37 . SING P OP3 N N 37 . 30940 OMC 38 . SING OP2 HOP2 N N 38 . 30940 OMC 39 . SING OP3 HOP3 N N 39 . 30940 OMC stop_ save_ save_chem_comp_OMU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OMU _Chem_comp.Entry_ID 30940 _Chem_comp.ID OMU _Chem_comp.Provenance PDB _Chem_comp.Name "O2'-METHYLURIDINE 5'-MONOPHOSPHATE" _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code OMU _Chem_comp.PDB_code OMU _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 U _Chem_comp.Three_letter_code OMU _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 22 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N2O9P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/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 U _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H15 N2 O9 P' _Chem_comp.Formula_weight 338.208 _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 no _Chem_comp.Model_coordinates_db_code 1NAO _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 COC1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 30940 OMU CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30940 OMU CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 30940 OMU CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O SMILES CACTVS 3.341 30940 OMU FHMMECZNEPGJSJ-ZOQUXTDFSA-N InChIKey InChI 1.03 30940 OMU ; InChI=1S/C10H15N2O9P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1 ; InChI InChI 1.03 30940 OMU O=C1NC(=O)N(C=C1)C2OC(C(O)C2OC)COP(=O)(O)O SMILES ACDLabs 10.04 30940 OMU stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "2'-O-methyluridine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 30940 OMU '[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30940 OMU 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 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 7.470 . 3.202 . -7.830 . -0.226 -0.550 -2.303 1 . 30940 OMU C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 6.607 . 4.269 . -8.020 . -0.961 0.573 -2.218 2 . 30940 OMU N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 5.285 . 3.947 . -8.243 . -1.871 0.878 -3.162 3 . 30940 OMU C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 4.756 . 2.676 . -8.289 . -2.068 0.050 -4.208 4 . 30940 OMU C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 5.705 . 1.627 . -8.079 . -1.306 -1.137 -4.307 5 . 30940 OMU C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 7.022 . 1.909 . -7.861 . -0.396 -1.416 -3.349 6 . 30940 OMU O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 6.986 . 5.434 . -7.976 . -0.794 1.329 -1.280 7 . 30940 OMU O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 3.574 . 2.502 . -8.502 . -2.895 0.323 -5.060 8 . 30940 OMU C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 8.899 . 3.514 . -7.586 . 0.760 -0.852 -1.264 9 . 30940 OMU C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 9.131 . 3.855 . -6.150 . 1.768 0.313 -1.106 10 . 30940 OMU O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 10.128 . 4.886 . -6.019 . 2.849 0.181 -2.031 11 . 30940 OMU CM2 CM2 CM2 CM2 . C . . N 0 . . . 1 N N . . . . 9.544 . 6.110 . -6.309 . 3.340 1.499 -2.284 12 . 30940 OMU C3' C3' C3' C3* . C . . R 0 . . . 1 N N . . . . 9.606 . 2.570 . -5.553 . 2.260 0.123 0.348 13 . 30940 OMU C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 10.384 . 1.938 . -6.681 . 1.155 -0.718 1.014 14 . 30940 OMU O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 10.405 . 2.773 . -4.384 . 3.506 -0.576 0.368 15 . 30940 OMU O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 9.751 . 2.385 . -7.899 . 0.127 -0.927 0.031 16 . 30940 OMU C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 10.407 . 0.413 . -6.568 . 0.583 0.032 2.218 17 . 30940 OMU O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 9.096 . -0.149 . -6.455 . -0.440 -0.756 2.829 18 . 30940 OMU P P P P . P . . N 0 . . . 1 N N . . . . 8.918 . -1.684 . -5.990 . -0.994 0.089 4.081 19 . 30940 OMU OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 9.880 . -1.952 . -4.897 . -1.539 1.379 3.603 20 . 30940 OMU OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 7.473 . -1.937 . -5.779 . -2.157 -0.743 4.819 21 . 30940 OMU OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . 9.397 . -2.518 . -7.291 . 0.207 0.365 5.116 22 . 30940 OMU HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 4.637 . 4.721 . -8.387 . -2.390 1.694 -3.087 23 . 30940 OMU H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 5.411 . 0.563 . -8.085 . -1.449 -1.812 -5.138 24 . 30940 OMU H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 7.734 . 1.080 . -7.707 . 0.194 -2.318 -3.408 25 . 30940 OMU H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 9.148 . 4.378 . -8.244 . 1.281 -1.782 -1.490 26 . 30940 OMU H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 8.218 . 4.252 . -5.647 . 1.272 1.276 -1.226 27 . 30940 OMU HM21 HM21 HM21 1HM2 . H . . N 0 . . . 0 N N . . . . 10.315 . 6.908 . -6.207 . 4.170 1.449 -2.989 28 . 30940 OMU HM22 HM22 HM22 2HM2 . H . . N 0 . . . 0 N N . . . . 9.048 . 6.120 . -7.308 . 2.542 2.109 -2.707 29 . 30940 OMU HM23 HM23 HM23 3HM2 . H . . N 0 . . . 0 N N . . . . 8.640 . 6.309 . -5.686 . 3.682 1.945 -1.351 30 . 30940 OMU H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 8.771 . 1.926 . -5.189 . 2.358 1.088 0.847 31 . 30940 OMU H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 11.455 . 2.244 . -6.655 . 1.561 -1.677 1.334 32 . 30940 OMU HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N Y . . . . 10.707 . 1.956 . -4.004 . 3.762 -0.664 1.296 33 . 30940 OMU H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 10.967 . -0.043 . -7.417 . 1.377 0.218 2.941 34 . 30940 OMU H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 11.058 . 0.083 . -5.725 . 0.162 0.981 1.888 35 . 30940 OMU HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 7.368 . -2.840 . -5.505 . -2.461 -0.203 5.562 36 . 30940 OMU HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 9.292 . -3.421 . -7.017 . 0.533 -0.498 5.403 37 . 30940 OMU 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 N1 C2 N N 1 . 30940 OMU 2 . SING N1 C6 N N 2 . 30940 OMU 3 . SING N1 C1' N N 3 . 30940 OMU 4 . SING C2 N3 N N 4 . 30940 OMU 5 . DOUB C2 O2 N N 5 . 30940 OMU 6 . SING N3 C4 N N 6 . 30940 OMU 7 . SING N3 HN3 N N 7 . 30940 OMU 8 . SING C4 C5 N N 8 . 30940 OMU 9 . DOUB C4 O4 N N 9 . 30940 OMU 10 . DOUB C5 C6 N N 10 . 30940 OMU 11 . SING C5 H5 N N 11 . 30940 OMU 12 . SING C6 H6 N N 12 . 30940 OMU 13 . SING C1' C2' N N 13 . 30940 OMU 14 . SING C1' O4' N N 14 . 30940 OMU 15 . SING C1' H1' N N 15 . 30940 OMU 16 . SING C2' O2' N N 16 . 30940 OMU 17 . SING C2' C3' N N 17 . 30940 OMU 18 . SING C2' H2' N N 18 . 30940 OMU 19 . SING O2' CM2 N N 19 . 30940 OMU 20 . SING CM2 HM21 N N 20 . 30940 OMU 21 . SING CM2 HM22 N N 21 . 30940 OMU 22 . SING CM2 HM23 N N 22 . 30940 OMU 23 . SING C3' C4' N N 23 . 30940 OMU 24 . SING C3' O3' N N 24 . 30940 OMU 25 . SING C3' H3' N N 25 . 30940 OMU 26 . SING C4' O4' N N 26 . 30940 OMU 27 . SING C4' C5' N N 27 . 30940 OMU 28 . SING C4' H4' N N 28 . 30940 OMU 29 . SING O3' HO3' N N 29 . 30940 OMU 30 . SING C5' O5' N N 30 . 30940 OMU 31 . SING C5' H5' N N 31 . 30940 OMU 32 . SING C5' H5'' N N 32 . 30940 OMU 33 . SING O5' P N N 33 . 30940 OMU 34 . DOUB P OP1 N N 34 . 30940 OMU 35 . SING P OP2 N N 35 . 30940 OMU 36 . SING P OP3 N N 36 . 30940 OMU 37 . SING OP2 HOP2 N N 37 . 30940 OMU 38 . SING OP3 HOP3 N N 38 . 30940 OMU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30940 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM RNA (5'-R(*AP*UP*CP*CP*AP*GP*AP*AP*AP*CP*GP*GP*AP*UP*GP*GP*AP*UP*A)-3'), 0.49 mM RNA (5'-D(*(MU5)P*(MLC)P*(MRC))-R(P*(LG)P*(MU3))-3'), 10 mM potassium phosphate, 0.05 mM sodium EDTA, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "RNA (5'-R(*AP*UP*CP*CP*AP*GP*AP*AP*AP*CP*GP*GP*AP*UP*GP*GP*AP*UP*A)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 0.5 . . mM .02 . . . 30940 1 2 "RNA (5'-D(*(MU5)P*(MLC)P*(MRC))-R(P*(LG)P*(MU3))-3')" 'natural abundance' 1 $assembly 2 $entity_2 . . 0.49 . . mM .02 . . . 30940 1 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 30940 1 4 'sodium EDTA' 'natural abundance' . . . . . . 0.05 . . mM .01 . . . 30940 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30940 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM RNA (5'-R(*AP*UP*CP*CP*AP*GP*AP*AP*AP*CP*GP*GP*AP*UP*GP*GP*AP*UP*A)-3'), 0.49 mM RNA (5'-D(*(MU5)P*(MLC)P*(MRC))-R(P*(LG)P*(MU3))-3'), 10 mM potassium phosphate, 0.05 mM sodium EDTA, 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 "RNA (5'-R(*AP*UP*CP*CP*AP*GP*AP*AP*AP*CP*GP*GP*AP*UP*GP*GP*AP*UP*A)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 0.5 . . mM .02 . . . 30940 2 2 "RNA (5'-D(*(MU5)P*(MLC)P*(MRC))-R(P*(LG)P*(MU3))-3')" 'natural abundance' 1 $assembly 2 $entity_2 . . 0.49 . . mM .02 . . . 30940 2 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 30940 2 4 'sodium EDTA' 'natural abundance' . . . . . . 0.05 . . mM .01 . . . 30940 2 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 30940 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 11 1 mM 30940 1 pH 6.2 . pH 30940 1 pressure 1 . atm 30940 1 temperature 293 1 K 30940 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 30940 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 11 1 mM 30940 2 pH 6.2 . pH 30940 2 pressure 1 . atm 30940 2 temperature 274 1 K 30940 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30940 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Lee . . 30940 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30940 1 'data analysis' . 30940 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30940 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30940 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30940 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30940 _Software.ID 3 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30940 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30940 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30940 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . 30940 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30940 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30940 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30940 _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 Varian UNITY . 600 . . . 30940 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 30940 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30940 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30940 1 3 '2D 1H-31P COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30940 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30940 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30940 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30940 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 30940 _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 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30940 1 P 31 DSS 'methyl protons' . . . . ppm 0 na indirect 0.404808636 . . . . . 30940 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 30940 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 30940 1 2 '2D 1H-1H TOCSY' . . . 30940 1 3 '2D 1H-31P COSY' . . . 30940 1 4 '2D 1H-13C HSQC' . . . 30940 1 5 '2D 1H-1H NOESY' . . . 30940 1 6 '2D 1H-1H TOCSY' . . . 30940 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 A H1' H 1 6.055 0.01 . 1 . . . . A 1 A H1' . 30940 1 2 . 1 . 1 1 1 A H2 H 1 7.666 0.01 . 1 . . . . A 1 A H2 . 30940 1 3 . 1 . 1 1 1 A H2' H 1 4.761 0.01 . 1 . . . . A 1 A H2' . 30940 1 4 . 1 . 1 1 1 A H3' H 1 4.609 0.01 . 1 . . . . A 1 A H3' . 30940 1 5 . 1 . 1 1 1 A H4' H 1 4.464 0.01 . 1 . . . . A 1 A H4' . 30940 1 6 . 1 . 1 1 1 A H5' H 1 4.136 0.01 . 2 . . . . A 1 A H5' . 30940 1 7 . 1 . 1 1 1 A H5'' H 1 3.982 0.01 . 2 . . . . A 1 A H5'' . 30940 1 8 . 1 . 1 1 1 A H8 H 1 8.518 0.01 . 1 . . . . A 1 A H8 . 30940 1 9 . 1 . 1 2 2 U H1' H 1 5.545 0.01 . 1 . . . . A 2 U H1' . 30940 1 10 . 1 . 1 2 2 U H2' H 1 4.476 0.01 . 1 . . . . A 2 U H2' . 30940 1 11 . 1 . 1 2 2 U H3' H 1 4.477 0.01 . 1 . . . . A 2 U H3' . 30940 1 12 . 1 . 1 2 2 U H5 H 1 5.036 0.01 . 1 . . . . A 2 U H5 . 30940 1 13 . 1 . 1 2 2 U H6 H 1 7.784 0.01 . 1 . . . . A 2 U H6 . 30940 1 14 . 1 . 1 2 2 U P P 31 -4.105 0.02 . 1 . . . . A 2 U P . 30940 1 15 . 1 . 1 3 3 C H1' H 1 5.547 0.01 . 1 . . . . A 3 C H1' . 30940 1 16 . 1 . 1 3 3 C H2' H 1 4.376 0.01 . 1 . . . . A 3 C H2' . 30940 1 17 . 1 . 1 3 3 C H5 H 1 5.619 0.01 . 1 . . . . A 3 C H5 . 30940 1 18 . 1 . 1 3 3 C H6 H 1 7.818 0.01 . 1 . . . . A 3 C H6 . 30940 1 19 . 1 . 1 3 3 C P P 31 -3.893 0.02 . 1 . . . . A 3 C P . 30940 1 20 . 1 . 1 4 4 C H1' H 1 5.379 0.01 . 1 . . . . A 4 C H1' . 30940 1 21 . 1 . 1 4 4 C H2' H 1 4.208 0.01 . 1 . . . . A 4 C H2' . 30940 1 22 . 1 . 1 4 4 C H3' H 1 4.566 0.01 . 1 . . . . A 4 C H3' . 30940 1 23 . 1 . 1 4 4 C H4' H 1 4.356 0.01 . 1 . . . . A 4 C H4' . 30940 1 24 . 1 . 1 4 4 C H5 H 1 5.545 0.01 . 1 . . . . A 4 C H5 . 30940 1 25 . 1 . 1 4 4 C H6 H 1 7.672 0.01 . 1 . . . . A 4 C H6 . 30940 1 26 . 1 . 1 5 5 A H1' H 1 5.939 0.01 . 1 . . . . A 5 A H1' . 30940 1 27 . 1 . 1 5 5 A H2 H 1 7.218 0.01 . 1 . . . . A 5 A H2 . 30940 1 28 . 1 . 1 5 5 A H2' H 1 4.782 0.01 . 1 . . . . A 5 A H2' . 30940 1 29 . 1 . 1 5 5 A H3' H 1 4.153 0.01 . 1 . . . . A 5 A H3' . 30940 1 30 . 1 . 1 5 5 A H4' H 1 4.434 0.01 . 1 . . . . A 5 A H4' . 30940 1 31 . 1 . 1 5 5 A H8 H 1 8.024 0.01 . 1 . . . . A 5 A H8 . 30940 1 32 . 1 . 1 5 5 A P P 31 -3.866 0.02 . 1 . . . . A 5 A P . 30940 1 33 . 1 . 1 6 6 G H1' H 1 5.488 0.01 . 1 . . . . A 6 G H1' . 30940 1 34 . 1 . 1 6 6 G H2' H 1 4.426 0.01 . 1 . . . . A 6 G H2' . 30940 1 35 . 1 . 1 6 6 G H3' H 1 4.724 0.01 . 1 . . . . A 6 G H3' . 30940 1 36 . 1 . 1 6 6 G H4' H 1 4.339 0.01 . 1 . . . . A 6 G H4' . 30940 1 37 . 1 . 1 6 6 G H8 H 1 7.618 0.01 . 1 . . . . A 6 G H8 . 30940 1 38 . 1 . 1 7 7 A H1' H 1 6.107 0.01 . 1 . . . . A 7 A H1' . 30940 1 39 . 1 . 1 7 7 A H2 H 1 8.098 0.01 . 1 . . . . A 7 A H2 . 30940 1 40 . 1 . 1 7 7 A H2' H 1 4.73 0.01 . 1 . . . . A 7 A H2' . 30940 1 41 . 1 . 1 7 7 A H3' H 1 4.972 0.01 . 1 . . . . A 7 A H3' . 30940 1 42 . 1 . 1 7 7 A H4' H 1 4.561 0.01 . 1 . . . . A 7 A H4' . 30940 1 43 . 1 . 1 7 7 A H5' H 1 4.433 0.01 . 2 . . . . A 7 A H5' . 30940 1 44 . 1 . 1 7 7 A H5'' H 1 4.24 0.01 . 2 . . . . A 7 A H5'' . 30940 1 45 . 1 . 1 7 7 A H8 H 1 8.284 0.01 . 1 . . . . A 7 A H8 . 30940 1 46 . 1 . 1 7 7 A P P 31 -3.641 0.02 . 1 . . . . A 7 A P . 30940 1 47 . 1 . 1 8 8 A H1' H 1 5.827 0.01 . 1 . . . . A 8 A H1' . 30940 1 48 . 1 . 1 8 8 A H2 H 1 7.757 0.01 . 1 . . . . A 8 A H2 . 30940 1 49 . 1 . 1 8 8 A H2' H 1 4.838 0.01 . 1 . . . . A 8 A H2' . 30940 1 50 . 1 . 1 8 8 A H3' H 1 4.671 0.01 . 1 . . . . A 8 A H3' . 30940 1 51 . 1 . 1 8 8 A H4' H 1 4.492 0.01 . 1 . . . . A 8 A H4' . 30940 1 52 . 1 . 1 8 8 A H5' H 1 4.463 0.01 . 2 . . . . A 8 A H5' . 30940 1 53 . 1 . 1 8 8 A H5'' H 1 4.212 0.01 . 2 . . . . A 8 A H5'' . 30940 1 54 . 1 . 1 8 8 A H8 H 1 8.237 0.01 . 1 . . . . A 8 A H8 . 30940 1 55 . 1 . 1 8 8 A P P 31 -2.72 0.02 . 1 . . . . A 8 A P . 30940 1 56 . 1 . 1 9 9 A H1' H 1 5.654 0.01 . 1 . . . . A 9 A H1' . 30940 1 57 . 1 . 1 9 9 A H2 H 1 8.08 0.01 . 1 . . . . A 9 A H2 . 30940 1 58 . 1 . 1 9 9 A H2' H 1 4.511 0.01 . 1 . . . . A 9 A H2' . 30940 1 59 . 1 . 1 9 9 A H3' H 1 4.652 0.01 . 1 . . . . A 9 A H3' . 30940 1 60 . 1 . 1 9 9 A H4' H 1 4.439 0.01 . 1 . . . . A 9 A H4' . 30940 1 61 . 1 . 1 9 9 A H8 H 1 8.032 0.01 . 1 . . . . A 9 A H8 . 30940 1 62 . 1 . 1 9 9 A P P 31 -3.659 0.02 . 1 . . . . A 9 A P . 30940 1 63 . 1 . 1 10 10 C H1' H 1 5.429 0.01 . 1 . . . . A 10 C H1' . 30940 1 64 . 1 . 1 10 10 C H2' H 1 4.286 0.01 . 1 . . . . A 10 C H2' . 30940 1 65 . 1 . 1 10 10 C H3' H 1 4.434 0.01 . 1 . . . . A 10 C H3' . 30940 1 66 . 1 . 1 10 10 C H4' H 1 4.378 0.01 . 1 . . . . A 10 C H4' . 30940 1 67 . 1 . 1 10 10 C H5 H 1 5.323 0.01 . 1 . . . . A 10 C H5 . 30940 1 68 . 1 . 1 10 10 C H6 H 1 7.377 0.01 . 1 . . . . A 10 C H6 . 30940 1 69 . 1 . 1 10 10 C P P 31 -3.772 0.02 . 1 . . . . A 10 C P . 30940 1 70 . 1 . 1 11 11 G H1' H 1 5.754 0.01 . 1 . . . . A 11 G H1' . 30940 1 71 . 1 . 1 11 11 G H2' H 1 4.625 0.01 . 1 . . . . A 11 G H2' . 30940 1 72 . 1 . 1 11 11 G H3' H 1 4.436 0.01 . 1 . . . . A 11 G H3' . 30940 1 73 . 1 . 1 11 11 G H4' H 1 4.645 0.01 . 1 . . . . A 11 G H4' . 30940 1 74 . 1 . 1 11 11 G H8 H 1 7.491 0.01 . 1 . . . . A 11 G H8 . 30940 1 75 . 1 . 1 12 12 G H1' H 1 5.643 0.01 . 1 . . . . A 12 G H1' . 30940 1 76 . 1 . 1 12 12 G H2' H 1 4.693 0.01 . 1 . . . . A 12 G H2' . 30940 1 77 . 1 . 1 12 12 G H3' H 1 4.413 0.01 . 1 . . . . A 12 G H3' . 30940 1 78 . 1 . 1 12 12 G H4' H 1 4.446 0.01 . 1 . . . . A 12 G H4' . 30940 1 79 . 1 . 1 12 12 G H8 H 1 7.124 0.01 . 1 . . . . A 12 G H8 . 30940 1 80 . 1 . 1 12 12 G P P 31 -3.607 0.02 . 1 . . . . A 12 G P . 30940 1 81 . 1 . 1 13 13 A H1' H 1 5.919 0.01 . 1 . . . . A 13 A H1' . 30940 1 82 . 1 . 1 13 13 A H2 H 1 7.691 0.01 . 1 . . . . A 13 A H2 . 30940 1 83 . 1 . 1 13 13 A H2' H 1 4.669 0.01 . 1 . . . . A 13 A H2' . 30940 1 84 . 1 . 1 13 13 A H3' H 1 4.258 0.01 . 1 . . . . A 13 A H3' . 30940 1 85 . 1 . 1 13 13 A H8 H 1 7.449 0.01 . 1 . . . . A 13 A H8 . 30940 1 86 . 1 . 1 14 14 U H1' H 1 5.31 0.01 . 1 . . . . A 14 U H1' . 30940 1 87 . 1 . 1 14 14 U H2' H 1 4.417 0.01 . 1 . . . . A 14 U H2' . 30940 1 88 . 1 . 1 14 14 U H5 H 1 5.066 0.01 . 1 . . . . A 14 U H5 . 30940 1 89 . 1 . 1 14 14 U H6 H 1 7.378 0.01 . 1 . . . . A 14 U H6 . 30940 1 90 . 1 . 1 14 14 U P P 31 -4.214 0.02 . 1 . . . . A 14 U P . 30940 1 91 . 1 . 1 15 15 G H1' H 1 5.799 0.01 . 1 . . . . A 15 G H1' . 30940 1 92 . 1 . 1 15 15 G H2' H 1 4.556 0.01 . 1 . . . . A 15 G H2' . 30940 1 93 . 1 . 1 15 15 G H3' H 1 4.643 0.01 . 1 . . . . A 15 G H3' . 30940 1 94 . 1 . 1 15 15 G H4' H 1 4.431 0.01 . 1 . . . . A 15 G H4' . 30940 1 95 . 1 . 1 15 15 G H8 H 1 7.676 0.01 . 1 . . . . A 15 G H8 . 30940 1 96 . 1 . 1 16 16 G H1' H 1 5.604 0.01 . 1 . . . . A 16 G H1' . 30940 1 97 . 1 . 1 16 16 G H2' H 1 4.539 0.01 . 1 . . . . A 16 G H2' . 30940 1 98 . 1 . 1 16 16 G H8 H 1 7.2 0.01 . 1 . . . . A 16 G H8 . 30940 1 99 . 1 . 1 17 17 A H1' H 1 5.922 0.01 . 1 . . . . A 17 A H1' . 30940 1 100 . 1 . 1 17 17 A H2 H 1 7.768 0.01 . 1 . . . . A 17 A H2 . 30940 1 101 . 1 . 1 17 17 A H2' H 1 4.483 0.01 . 1 . . . . A 17 A H2' . 30940 1 102 . 1 . 1 17 17 A H8 H 1 7.673 0.01 . 1 . . . . A 17 A H8 . 30940 1 103 . 1 . 1 18 18 U H1' H 1 5.456 0.01 . 1 . . . . A 18 U H1' . 30940 1 104 . 1 . 1 18 18 U H2' H 1 4.273 0.01 . 1 . . . . A 18 U H2' . 30940 1 105 . 1 . 1 18 18 U H3' H 1 4.368 0.01 . 1 . . . . A 18 U H3' . 30940 1 106 . 1 . 1 18 18 U H4' H 1 4.368 0.01 . 1 . . . . A 18 U H4' . 30940 1 107 . 1 . 1 18 18 U H5 H 1 5.003 0.01 . 1 . . . . A 18 U H5 . 30940 1 108 . 1 . 1 18 18 U H6 H 1 7.403 0.01 . 1 . . . . A 18 U H6 . 30940 1 109 . 1 . 1 19 19 A H1' H 1 5.94 0.01 . 1 . . . . A 19 A H1' . 30940 1 110 . 1 . 1 19 19 A H2 H 1 7.359 0.01 . 1 . . . . A 19 A H2 . 30940 1 111 . 1 . 1 19 19 A H2' H 1 4.083 0.01 . 1 . . . . A 19 A H2' . 30940 1 112 . 1 . 1 19 19 A H3' H 1 4.295 0.01 . 1 . . . . A 19 A H3' . 30940 1 113 . 1 . 1 19 19 A H4' H 1 4.261 0.01 . 1 . . . . A 19 A H4' . 30940 1 114 . 1 . 1 19 19 A H5' H 1 4.37 0.01 . 2 . . . . A 19 A H5' . 30940 1 115 . 1 . 1 19 19 A H5'' H 1 4.057 0.01 . 2 . . . . A 19 A H5'' . 30940 1 116 . 1 . 1 19 19 A H8 H 1 8.089 0.01 . 1 . . . . A 19 A H8 . 30940 1 117 . 1 . 1 19 19 A P P 31 -3.663 0.02 . 1 . . . . A 19 A P . 30940 1 118 . 2 . 2 1 1 OMU H1' H 1 5.837 0.01 . 1 . . . . B 20 OMU H1' . 30940 1 119 . 2 . 2 1 1 OMU H2' H 1 4.364 0.01 . 1 . . . . B 20 OMU H2' . 30940 1 120 . 2 . 2 1 1 OMU HM21 H 1 3.72 0.01 . 2 . . . . B 20 OMU HM21 . 30940 1 121 . 2 . 2 1 1 OMU HM22 H 1 3.72 0.01 . 2 . . . . B 20 OMU HM22 . 30940 1 122 . 2 . 2 1 1 OMU HM23 H 1 3.72 0.01 . 2 . . . . B 20 OMU HM23 . 30940 1 123 . 2 . 2 2 2 LCC H1' H 1 5.565 0.01 . 1 . . . . B 21 LCC H1' . 30940 1 124 . 2 . 2 2 2 LCC H2'1 H 1 4.82 0.01 . 1 . . . . B 21 LCC H2'1 . 30940 1 125 . 2 . 2 2 2 LCC H3' H 1 4.582 0.01 . 1 . . . . B 21 LCC H3' . 30940 1 126 . 2 . 2 2 2 LCC H5M1 H 1 1.475 0.01 . 2 . . . . B 21 LCC H5M1 . 30940 1 127 . 2 . 2 2 2 LCC H5M2 H 1 1.475 0.01 . 2 . . . . B 21 LCC H5M2 . 30940 1 128 . 2 . 2 2 2 LCC H5M3 H 1 1.475 0.01 . 2 . . . . B 21 LCC H5M3 . 30940 1 129 . 2 . 2 2 2 LCC H6 H 1 7.429 0.01 . 1 . . . . B 21 LCC H6 . 30940 1 130 . 2 . 2 2 2 LCC H6'1 H 1 4.173 0.01 . 2 . . . . B 21 LCC H6'1 . 30940 1 131 . 2 . 2 2 2 LCC H6'2 H 1 4.059 0.01 . 2 . . . . B 21 LCC H6'2 . 30940 1 132 . 2 . 2 3 3 OMC H1' H 1 5.712 0.01 . 1 . . . . B 22 OMC H1' . 30940 1 133 . 2 . 2 3 3 OMC H2' H 1 4.414 0.01 . 1 . . . . B 22 OMC H2' . 30940 1 134 . 2 . 2 3 3 OMC H5 H 1 5.34 0.01 . 1 . . . . B 22 OMC H5 . 30940 1 135 . 2 . 2 3 3 OMC H6 H 1 7.89 0.01 . 1 . . . . B 22 OMC H6 . 30940 1 136 . 2 . 2 3 3 OMC P P 31 -5.437 0.02 . 1 . . . . B 22 OMC P . 30940 1 137 . 2 . 2 3 3 OMC HM21 H 1 3.727 0.01 . 2 . . . . B 22 OMC HM21 . 30940 1 138 . 2 . 2 3 3 OMC HM22 H 1 3.727 0.01 . 2 . . . . B 22 OMC HM22 . 30940 1 139 . 2 . 2 3 3 OMC HM23 H 1 3.727 0.01 . 2 . . . . B 22 OMC HM23 . 30940 1 140 . 2 . 2 4 4 LCG H1' H 1 5.746 0.01 . 1 . . . . B 23 LCG H1' . 30940 1 141 . 2 . 2 4 4 LCG H2' H 1 4.654 0.01 . 1 . . . . B 23 LCG H2' . 30940 1 142 . 2 . 2 4 4 LCG H3' H 1 4.669 0.01 . 1 . . . . B 23 LCG H3' . 30940 1 143 . 2 . 2 4 4 LCG H5' H 1 4.176 0.01 . 1 . . . . B 23 LCG H5' . 30940 1 144 . 2 . 2 4 4 LCG H6'1 H 1 4.126 0.01 . 2 . . . . B 23 LCG H6'1 . 30940 1 145 . 2 . 2 4 4 LCG H6'2 H 1 4.01 0.01 . 2 . . . . B 23 LCG H6'2 . 30940 1 146 . 2 . 2 4 4 LCG H8 H 1 7.279 0.01 . 1 . . . . B 23 LCG H8 . 30940 1 147 . 2 . 2 5 5 OMU H1' H 1 5.834 0.01 . 1 . . . . B 24 OMU H1' . 30940 1 148 . 2 . 2 5 5 OMU H2' H 1 3.821 0.01 . 1 . . . . B 24 OMU H2' . 30940 1 149 . 2 . 2 5 5 OMU H3' H 1 4.237 0.01 . 1 . . . . B 24 OMU H3' . 30940 1 150 . 2 . 2 5 5 OMU H4' H 1 4.179 0.01 . 1 . . . . B 24 OMU H4' . 30940 1 151 . 2 . 2 5 5 OMU H5 H 1 5.088 0.01 . 1 . . . . B 24 OMU H5 . 30940 1 152 . 2 . 2 5 5 OMU H6 H 1 7.792 0.01 . 1 . . . . B 24 OMU H6 . 30940 1 153 . 2 . 2 5 5 OMU P P 31 -5.749 0.02 . 1 . . . . B 24 OMU P . 30940 1 154 . 2 . 2 5 5 OMU HM21 H 1 3.579 0.01 . 2 . . . . B 24 OMU HM21 . 30940 1 155 . 2 . 2 5 5 OMU HM22 H 1 3.579 0.01 . 2 . . . . B 24 OMU HM22 . 30940 1 156 . 2 . 2 5 5 OMU HM23 H 1 3.579 0.01 . 2 . . . . B 24 OMU HM23 . 30940 1 157 . 1 . 1 2 2 U H3 H 1 14.21 0.02 . 1 . . . . A 2 U H3 . 30940 1 158 . 1 . 1 3 3 C H41 H 1 8.339 0.02 . 2 . . . . A 3 C H41 . 30940 1 159 . 1 . 1 3 3 C H42 H 1 6.953 0.02 . 2 . . . . A 3 C H42 . 30940 1 160 . 1 . 1 4 4 C H41 H 1 8.242 0.02 . 2 . . . . A 4 C H41 . 30940 1 161 . 1 . 1 4 4 C H42 H 1 6.942 0.02 . 2 . . . . A 4 C H42 . 30940 1 162 . 1 . 1 6 6 G H1 H 1 11.13 0.03 . 1 . . . . A 6 G H1 . 30940 1 163 . 1 . 1 10 10 C H41 H 1 7.995 0.03 . 2 . . . . A 10 C H41 . 30940 1 164 . 1 . 1 10 10 C H42 H 1 7.429 0.03 . 2 . . . . A 10 C H42 . 30940 1 165 . 1 . 1 11 11 G H1 H 1 12.37 0.02 . 1 . . . . A 11 G H1 . 30940 1 166 . 1 . 1 11 11 G H21 H 1 5.737 0.03 . 2 . . . . A 11 G H21 . 30940 1 167 . 1 . 1 11 11 G H22 H 1 8.3 0.03 . 2 . . . . A 11 G H22 . 30940 1 168 . 1 . 1 12 12 G H1 H 1 12.04 0.02 . 1 . . . . A 12 G H1 . 30940 1 169 . 1 . 1 12 12 G H21 H 1 5.758 0.03 . 2 . . . . A 12 G H21 . 30940 1 170 . 1 . 1 12 12 G H22 H 1 8.223 0.03 . 2 . . . . A 12 G H22 . 30940 1 171 . 1 . 1 14 14 U H3 H 1 13 0.03 . 1 . . . . A 14 U H3 . 30940 1 172 . 1 . 1 15 15 G H1 H 1 12.18 0.02 . 1 . . . . A 15 G H1 . 30940 1 173 . 1 . 1 15 15 G H21 H 1 5.618 0.03 . 2 . . . . A 15 G H21 . 30940 1 174 . 1 . 1 15 15 G H22 H 1 7.817 0.03 . 2 . . . . A 15 G H22 . 30940 1 175 . 1 . 1 16 16 G H1 H 1 12.44 0.02 . 1 . . . . A 16 G H1 . 30940 1 176 . 1 . 1 16 16 G H21 H 1 5.751 0.03 . 2 . . . . A 16 G H21 . 30940 1 177 . 1 . 1 16 16 G H22 H 1 7.964 0.03 . 2 . . . . A 16 G H22 . 30940 1 178 . 1 . 1 17 17 A H61 H 1 7.931 0.03 . 2 . . . . A 17 A H61 . 30940 1 179 . 1 . 1 17 17 A H62 H 1 6.721 0.03 . 2 . . . . A 17 A H62 . 30940 1 180 . 1 . 1 18 18 U H3 H 1 13.38 0.02 . 1 . . . . A 18 U H3 . 30940 1 181 . 2 . 2 1 1 OMU HN3 H 1 13.79 0.03 . 1 . . . . B 20 OMU HN3 . 30940 1 182 . 2 . 2 2 2 LCC H41 H 1 8.488 0.03 . 2 . . . . B 21 LCC H41 . 30940 1 183 . 2 . 2 2 2 LCC H42 H 1 5.886 0.03 . 2 . . . . B 21 LCC H42 . 30940 1 184 . 2 . 2 3 3 OMC HN41 H 1 8.105 0.03 . 2 . . . . B 22 OMC HN41 . 30940 1 185 . 2 . 2 3 3 OMC HN42 H 1 6.419 0.03 . 2 . . . . B 22 OMC HN42 . 30940 1 186 . 2 . 2 4 4 LCG H1 H 1 13.01 0.02 . 1 . . . . B 23 LCG H1 . 30940 1 187 . 2 . 2 4 4 LCG H21 H 1 5.728 0.03 . 2 . . . . B 23 LCG H21 . 30940 1 188 . 2 . 2 4 4 LCG H22 H 1 8.252 0.03 . 2 . . . . B 23 LCG H22 . 30940 1 189 . 2 . 2 5 5 OMU HN3 H 1 14.13 0.03 . 1 . . . . B 24 OMU HN3 . 30940 1 stop_ save_