data_31217 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31217 _Entry.Title ; NMR solution structure of tRNA-Arg-UCU-4-1 anticodon stem loop with m3C modification at position 32 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-11-15 _Entry.Accession_date 2024-11-15 _Entry.Last_release_date 2025-03-06 _Entry.Original_release_date 2025-03-06 _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 K. Berger K. D. . . 31217 2 A. Puthenpeedikakkal A. M.K. . . 31217 3 D. Matthews D. H. . . 31217 4 D. Fu D. . . . 31217 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ASL . 31217 Anticodon . 31217 D3 . 31217 DALRD3 . 31217 M2A . 31217 M2B . 31217 METTL2A . 31217 METTL2B . 31217 RNA . 31217 UCU . 31217 UCU-4-1 . 31217 'anticodon stem-loop' . 31217 hairpin . 31217 m3C . 31217 modification . 31217 tRNA . 31217 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31217 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 116 31217 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 . . 2025-04-15 . original BMRB . 31217 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9ECR 'BMRB Entry Tracking System' 31217 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31217 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40158946 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural Impact of 3-methylcytosine Modification on the Anticodon Stem-loop of a Neuronally-enriched Arginine tRNA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 2025 _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 K. Berger K. D. . . 31217 1 2 A. Puthenpeedikakkal A. M.K. . . 31217 1 3 D. Mathews D. H. . . 31217 1 4 D. Fu D. . . . 31217 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31217 _Assembly.ID 1 _Assembly.Name 'Neuronally expressed tRNA-Arg-UCU-4-1 anticodon stem-loop with m3C modification at position 32' _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 . . . . . . 31217 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31217 _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 ; CUGGAXUUCUAAUCCAG ; _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 17 _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 5378.247 _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 27 C . 31217 1 2 28 U . 31217 1 3 29 G . 31217 1 4 30 G . 31217 1 5 31 A . 31217 1 6 32 JMH . 31217 1 7 33 U . 31217 1 8 34 U . 31217 1 9 35 C . 31217 1 10 36 U . 31217 1 11 37 A . 31217 1 12 38 A . 31217 1 13 39 U . 31217 1 14 40 C . 31217 1 15 41 C . 31217 1 16 42 A . 31217 1 17 43 G . 31217 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 . C 1 1 31217 1 . U 2 2 31217 1 . G 3 3 31217 1 . G 4 4 31217 1 . A 5 5 31217 1 . JMH 6 6 31217 1 . U 7 7 31217 1 . U 8 8 31217 1 . C 9 9 31217 1 . U 10 10 31217 1 . A 11 11 31217 1 . A 12 12 31217 1 . U 13 13 31217 1 . C 14 14 31217 1 . C 15 15 31217 1 . A 16 16 31217 1 . G 17 17 31217 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 31217 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 31217 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 31217 _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' . . . . . . . . . . . . . . . . 31217 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_JMH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_JMH _Chem_comp.Entry_ID 31217 _Chem_comp.ID JMH _Chem_comp.Provenance PDB _Chem_comp.Name "3-Methylcytidine- 5'-monophosphate" _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code JMH _Chem_comp.PDB_code JMH _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 JMH _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/c1-12-6(11)2-3-13(10(12)16)9-8(15)7(14)5(21-9)4-20-22(17,18)19/h2-3,5,7-9,11,14-15H,4H2,1H3,(H2,17,18,19)/b11-6-/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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6QZP _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 CN1C(=N)C=CN(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 2.0.7 31217 JMH CN1C(=N)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O SMILES_CANONICAL CACTVS 3.385 31217 JMH CN1C(=N)C=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O SMILES CACTVS 3.385 31217 JMH ; InChI=1S/C10H16N3O8P/c1-12-6(11)2-3-13(10(12)16)9-8(15)7(14)5(21-9)4-20-22(17,18)19/h2-3,5,7-9,11,14-15H,4H2,1H3,(H2,17,18,19)/b11-6-/t5-,7-,8-,9-/m1/s1 ; InChI InChI 1.03 31217 JMH ZEGVEFNYAXGPPR-MJSKEWNISA-N InChIKey InChI 1.03 31217 JMH [H]/N=C\1/C=CN(C(=O)N1C)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 31217 JMH 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~{R},3~{S},4~{R},5~{R})-5-(4-azanylidene-3-methyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 31217 JMH 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 . . . . 226.248 . 348.518 . 210.092 . -2.083 0.035 0.009 1 . 31217 JMH C2 C2 C2 C1 . C . . N 0 . . . 1 N N . . . . 225.500 . 347.351 . 210.361 . -3.232 0.032 0.702 2 . 31217 JMH C5 C5 C5 C2 . C . . N 0 . . . 1 N N . . . . 227.921 . 347.191 . 209.035 . -2.786 1.847 -1.320 3 . 31217 JMH C1' C1' C1' C3 . C . . R 0 . . . 1 N N . . . . 225.723 . 349.835 . 210.531 . -1.051 -0.953 0.335 4 . 31217 JMH C2' C2' C2' C4 . C . . R 0 . . . 1 N N . . . . 225.979 . 350.105 . 212.017 . -0.830 -1.923 -0.853 5 . 31217 JMH C3' C3' C3' C5 . C . . S 0 . . . 1 N N . . . . 227.239 . 350.954 . 211.944 . 0.619 -2.411 -0.608 6 . 31217 JMH C4 C4 C4 C6 . C . . N 0 . . . 1 N N . . . . 227.214 . 346.025 . 209.280 . -4.043 1.857 -0.560 7 . 31217 JMH C4' C4' C4' C7 . C . . R 0 . . . 1 N N . . . . 226.977 . 351.800 . 210.717 . 1.234 -1.328 0.299 8 . 31217 JMH C5' C5' C5' C8 . C . . N 0 . . . 1 N N . . . . 228.192 . 352.424 . 210.086 . 2.468 -0.725 -0.374 9 . 31217 JMH C6 C6 C6 C9 . C . . N 0 . . . 1 N N . . . . 227.417 . 348.418 . 209.446 . -1.850 0.934 -1.001 10 . 31217 JMH C31 C31 C31 C10 . C . . N 0 . . . 1 N N . . . . 225.215 . 344.881 . 210.222 . -5.452 0.891 1.226 11 . 31217 JMH N3 N3 N3 N2 . N . . N 0 . . . 1 N N . . . . 225.985 . 346.097 . 209.953 . -4.214 0.917 0.444 12 . 31217 JMH N4 N4 N4 N3 . N . . N 0 . . . 1 N N . . . . 227.704 . 344.830 . 208.877 . -4.984 2.725 -0.832 13 . 31217 JMH O2 O2 O2 O1 . O . . N 0 . . . 1 N N . . . . 224.404 . 347.415 . 210.956 . -3.391 -0.789 1.585 14 . 31217 JMH O2' O2' O2' O2 . O . . N 0 . . . 1 N N . . . . 224.892 . 350.865 . 212.521 . -1.752 -3.014 -0.799 15 . 31217 JMH O3' O3' O3' O3 . O . . N 0 . . . 1 N N . . . . 227.510 . 351.709 . 213.109 . 0.614 -3.677 0.056 16 . 31217 JMH O4' O4' O4' O4 . O . . N 0 . . . 1 N N . . . . 226.360 . 350.864 . 209.798 . 0.234 -0.313 0.491 17 . 31217 JMH O5' O5' O5' O5 . O . . N 0 . . . 1 N N . . . . 229.262 . 351.497 . 210.007 . 3.099 0.193 0.521 18 . 31217 JMH OP1 OP1 OP1 O6 . O . . N 0 . . . 1 N N . . . . 231.075 . 350.357 . 208.713 . 5.490 0.069 -0.277 19 . 31217 JMH OP2 OP2 OP2 O7 . O . . N 0 . . . 1 N N . . . . 231.271 . 352.869 . 209.383 . 4.109 2.029 -1.067 20 . 31217 JMH P P P P1 . P . . N 0 . . . 1 N N . . . . 230.429 . 351.698 . 208.949 . 4.430 1.014 0.141 21 . 31217 JMH OP3 OP3 OP3 O8 . O . . N 0 . . . 1 N Y . . . . 229.648 . 352.118 . 207.612 . 4.931 1.848 1.424 22 . 31217 JMH H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 228.870 . 347.145 . 208.521 . -2.614 2.562 -2.111 23 . 31217 JMH H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 224.638 . 349.865 . 210.355 . -1.320 -1.504 1.236 24 . 31217 JMH H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 226.151 . 349.171 . 212.572 . -0.908 -1.398 -1.805 25 . 31217 JMH H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 228.089 . 350.289 . 211.729 . 1.164 -2.478 -1.549 26 . 31217 JMH H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 226.261 . 352.593 . 210.977 . 1.510 -1.762 1.260 27 . 31217 JMH H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . 228.508 . 353.286 . 210.692 . 3.168 -1.521 -0.629 28 . 31217 JMH H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 227.935 . 352.763 . 209.072 . 2.168 -0.201 -1.281 29 . 31217 JMH H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 227.982 . 349.315 . 209.239 . -0.915 0.910 -1.540 30 . 31217 JMH H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . 224.289 . 345.143 . 210.754 . -6.287 0.631 0.576 31 . 31217 JMH H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . 224.964 . 344.388 . 209.271 . -5.365 0.149 2.020 32 . 31217 JMH H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 225.814 . 344.198 . 210.842 . -5.625 1.874 1.665 33 . 31217 JMH H13 H13 H13 H13 . H . . N 0 . . . 1 N N . . . . 227.095 . 344.075 . 209.119 . -5.838 2.674 -0.375 34 . 31217 JMH H16 H16 H16 H16 . H . . N 0 . . . 1 N N . . . . 225.031 . 351.044 . 213.444 . -1.653 -3.649 -1.522 35 . 31217 JMH H17 H17 H17 H17 . H . . N 0 . . . 1 N N . . . . 227.665 . 351.121 . 213.839 . 0.186 -4.383 -0.446 36 . 31217 JMH H18 H18 H18 H18 . H . . N 0 . . . 1 N N . . . . 232.178 . 352.596 . 209.461 . 3.422 2.678 -0.862 37 . 31217 JMH H19 H19 H19 H19 . H . . N 0 . . . 1 N N . . . . 229.755 . 351.439 . 206.956 . 5.732 2.368 1.268 38 . 31217 JMH stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB OP1 P N N 1 . 31217 JMH 2 . DOUB N4 C4 N N 2 . 31217 JMH 3 . SING P OP2 N N 3 . 31217 JMH 4 . SING P O5' N N 4 . 31217 JMH 5 . SING C5 C4 N N 5 . 31217 JMH 6 . DOUB C5 C6 N N 6 . 31217 JMH 7 . SING C4 N3 N N 7 . 31217 JMH 8 . SING C6 N1 N N 8 . 31217 JMH 9 . SING O4' C1' N N 9 . 31217 JMH 10 . SING O4' C4' N N 10 . 31217 JMH 11 . SING N3 C31 N N 11 . 31217 JMH 12 . SING N3 C2 N N 12 . 31217 JMH 13 . SING O5' C5' N N 13 . 31217 JMH 14 . SING C5' C4' N N 14 . 31217 JMH 15 . SING N1 C2 N N 15 . 31217 JMH 16 . SING N1 C1' N N 16 . 31217 JMH 17 . DOUB C2 O2 N N 17 . 31217 JMH 18 . SING C1' C2' N N 18 . 31217 JMH 19 . SING C4' C3' N N 19 . 31217 JMH 20 . SING C3' C2' N N 20 . 31217 JMH 21 . SING C3' O3' N N 21 . 31217 JMH 22 . SING C2' O2' N N 22 . 31217 JMH 23 . SING P OP3 N N 23 . 31217 JMH 24 . SING C5 H1 N N 24 . 31217 JMH 25 . SING C1' H2 N N 25 . 31217 JMH 26 . SING C2' H3 N N 26 . 31217 JMH 27 . SING C3' H4 N N 27 . 31217 JMH 28 . SING C4' H6 N N 28 . 31217 JMH 29 . SING C5' H7 N N 29 . 31217 JMH 30 . SING C5' H8 N N 30 . 31217 JMH 31 . SING C6 H9 N N 31 . 31217 JMH 32 . SING C31 H10 N N 32 . 31217 JMH 33 . SING C31 H11 N N 33 . 31217 JMH 34 . SING C31 H12 N N 34 . 31217 JMH 35 . SING N4 H13 N N 35 . 31217 JMH 36 . SING O2' H16 N N 36 . 31217 JMH 37 . SING O3' H17 N N 37 . 31217 JMH 38 . SING OP2 H18 N N 38 . 31217 JMH 39 . SING OP3 H19 N N 39 . 31217 JMH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31217 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM sodium phosphate, 200 uM tRNA-Arg-UCU-4-1 Anticodon stem-loop with m3C at position 32, 50 uM EDTA, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 31217 1 2 'tRNA-Arg-UCU-4-1 Anticodon stem-loop with m3C at position 32' 'natural abundance' . . 1 $entity_1 . . 200 . . uM . . . . 31217 1 3 EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 31217 1 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 31217 _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' 10 . mM 31217 1 pH 6.3 . pH 31217 1 pressure 1 . atm 31217 1 temperature 288 . K 31217 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31217 _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 'University of Wisconsin-Madison' . . 31217 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31217 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31217 _Software.ID 2 _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' . . 31217 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31217 2 'structure calculation' . 31217 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31217 _Software.ID 3 _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' . . 31217 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31217 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 31217 _NMR_spectrometer.ID 1 _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 31217 _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 III' . 800 . . . 31217 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 31217 _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 . . . . . . . . . . . . . . . . . 31217 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31217 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31217 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 31217 _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 water protons . . . . ppm 4.856 internal direct 1.0 . . . . . 31217 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 31217 _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' . . . 31217 1 2 '2D 1H-1H TOCSY' . . . 31217 1 3 '2D 1H-13C HSQC' . . . 31217 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 C H1' H 1 5.571 . . . . . . . A 27 C H1' . 31217 1 2 . 1 . 1 1 1 C H2' H 1 4.451 . . . . . . . A 27 C H2' . 31217 1 3 . 1 . 1 1 1 C H3' H 1 4.495 . . . . . . . A 27 C H3' . 31217 1 4 . 1 . 1 1 1 C H4' H 1 4.342 . . . . . . . A 27 C H4' . 31217 1 5 . 1 . 1 1 1 C H5 H 1 6.043 . . . . . . . A 27 C H5 . 31217 1 6 . 1 . 1 1 1 C H5' H 1 4.080 . . . . . . . A 27 C H5' . 31217 1 7 . 1 . 1 1 1 C H5'' H 1 3.935 . . . . . . . A 27 C H5'' . 31217 1 8 . 1 . 1 1 1 C H6 H 1 8.132 . . . . . . . A 27 C H6 . 31217 1 9 . 1 . 1 1 1 C H41 H 1 8.190 . . . . . . . A 27 C H41 . 31217 1 10 . 1 . 1 1 1 C H42 H 1 7.263 . . . . . . . A 27 C H42 . 31217 1 11 . 1 . 1 2 2 U H1' H 1 5.663 . . . . . . . A 28 U H1' . 31217 1 12 . 1 . 1 2 2 U H2' H 1 4.719 . . . . . . . A 28 U H2' . 31217 1 13 . 1 . 1 2 2 U H3 H 1 13.896 . . . . . . . A 28 U H3 . 31217 1 14 . 1 . 1 2 2 U H3' H 1 4.724 . . . . . . . A 28 U H3' . 31217 1 15 . 1 . 1 2 2 U H5 H 1 5.498 . . . . . . . A 28 U H5 . 31217 1 16 . 1 . 1 2 2 U H5' H 1 4.516 . . . . . . . A 28 U H5' . 31217 1 17 . 1 . 1 2 2 U H5'' H 1 4.172 . . . . . . . A 28 U H5'' . 31217 1 18 . 1 . 1 2 2 U H6 H 1 8.035 . . . . . . . A 28 U H6 . 31217 1 19 . 1 . 1 3 3 G H1 H 1 11.943 . . . . . . . A 29 G H1 . 31217 1 20 . 1 . 1 3 3 G H1' H 1 5.826 . . . . . . . A 29 G H1' . 31217 1 21 . 1 . 1 3 3 G H2' H 1 4.658 . . . . . . . A 29 G H2' . 31217 1 22 . 1 . 1 3 3 G H3' H 1 4.613 . . . . . . . A 29 G H3' . 31217 1 23 . 1 . 1 3 3 G H4' H 1 4.533 . . . . . . . A 29 G H4' . 31217 1 24 . 1 . 1 3 3 G H5' H 1 4.466 . . . . . . . A 29 G H5' . 31217 1 25 . 1 . 1 3 3 G H5'' H 1 4.227 . . . . . . . A 29 G H5'' . 31217 1 26 . 1 . 1 3 3 G H8 H 1 7.750 . . . . . . . A 29 G H8 . 31217 1 27 . 1 . 1 4 4 G H1 H 1 12.391 . . . . . . . A 30 G H1 . 31217 1 28 . 1 . 1 4 4 G H1' H 1 5.642 . . . . . . . A 30 G H1' . 31217 1 29 . 1 . 1 4 4 G H2' H 1 4.576 . . . . . . . A 30 G H2' . 31217 1 30 . 1 . 1 4 4 G H3' H 1 4.436 . . . . . . . A 30 G H3' . 31217 1 31 . 1 . 1 4 4 G H4' H 1 4.474 . . . . . . . A 30 G H4' . 31217 1 32 . 1 . 1 4 4 G H8 H 1 7.186 . . . . . . . A 30 G H8 . 31217 1 33 . 1 . 1 5 5 A H1' H 1 5.964 . . . . . . . A 31 A H1' . 31217 1 34 . 1 . 1 5 5 A H2 H 1 7.920 . . . . . . . A 31 A H2 . 31217 1 35 . 1 . 1 5 5 A H2' H 1 4.664 . . . . . . . A 31 A H2' . 31217 1 36 . 1 . 1 5 5 A H3' H 1 4.362 . . . . . . . A 31 A H3' . 31217 1 37 . 1 . 1 5 5 A H4' H 1 4.468 . . . . . . . A 31 A H4' . 31217 1 38 . 1 . 1 5 5 A H5'' H 1 4.093 . . . . . . . A 31 A H5'' . 31217 1 39 . 1 . 1 5 5 A H8 H 1 7.464 . . . . . . . A 31 A H8 . 31217 1 40 . 1 . 1 5 5 A H61 H 1 6.761 . . . . . . . A 31 A H61 . 31217 1 41 . 1 . 1 6 6 JMH H1 H 1 5.936 . . . . . . . A 32 JMH H1 . 31217 1 42 . 1 . 1 6 6 JMH H2 H 1 4.969 . . . . . . . A 32 JMH H2 . 31217 1 43 . 1 . 1 6 6 JMH H3 H 1 4.063 . . . . . . . A 32 JMH H3 . 31217 1 44 . 1 . 1 6 6 JMH H4 H 1 3.412 . . . . . . . A 32 JMH H4 . 31217 1 45 . 1 . 1 6 6 JMH H9 H 1 7.799 . . . . . . . A 32 JMH H9 . 31217 1 46 . 1 . 1 7 7 U H1' H 1 5.772 . . . . . . . A 33 U H1' . 31217 1 47 . 1 . 1 7 7 U H2' H 1 4.211 . . . . . . . A 33 U H2' . 31217 1 48 . 1 . 1 7 7 U H3' H 1 4.567 . . . . . . . A 33 U H3' . 31217 1 49 . 1 . 1 7 7 U H4' H 1 4.358 . . . . . . . A 33 U H4' . 31217 1 50 . 1 . 1 7 7 U H5 H 1 5.605 . . . . . . . A 33 U H5 . 31217 1 51 . 1 . 1 7 7 U H6 H 1 7.707 . . . . . . . A 33 U H6 . 31217 1 52 . 1 . 1 8 8 U H1' H 1 5.793 . . . . . . . A 34 U H1' . 31217 1 53 . 1 . 1 8 8 U H2' H 1 4.264 . . . . . . . A 34 U H2' . 31217 1 54 . 1 . 1 8 8 U H3' H 1 4.430 . . . . . . . A 34 U H3' . 31217 1 55 . 1 . 1 8 8 U H4' H 1 4.322 . . . . . . . A 34 U H4' . 31217 1 56 . 1 . 1 8 8 U H5 H 1 5.804 . . . . . . . A 34 U H5 . 31217 1 57 . 1 . 1 8 8 U H5' H 1 4.109 . . . . . . . A 34 U H5' . 31217 1 58 . 1 . 1 8 8 U H5'' H 1 4.034 . . . . . . . A 34 U H5'' . 31217 1 59 . 1 . 1 8 8 U H6 H 1 7.774 . . . . . . . A 34 U H6 . 31217 1 60 . 1 . 1 9 9 C H1' H 1 5.739 . . . . . . . A 35 C H1' . 31217 1 61 . 1 . 1 9 9 C H2' H 1 4.313 . . . . . . . A 35 C H2' . 31217 1 62 . 1 . 1 9 9 C H3' H 1 4.581 . . . . . . . A 35 C H3' . 31217 1 63 . 1 . 1 9 9 C H4' H 1 4.335 . . . . . . . A 35 C H4' . 31217 1 64 . 1 . 1 9 9 C H5 H 1 5.732 . . . . . . . A 35 C H5 . 31217 1 65 . 1 . 1 9 9 C H6 H 1 7.648 . . . . . . . A 35 C H6 . 31217 1 66 . 1 . 1 10 10 U H1' H 1 5.749 . . . . . . . A 36 U H1' . 31217 1 67 . 1 . 1 10 10 U H2' H 1 4.211 . . . . . . . A 36 U H2' . 31217 1 68 . 1 . 1 10 10 U H3' H 1 4.482 . . . . . . . A 36 U H3' . 31217 1 69 . 1 . 1 10 10 U H4' H 1 4.165 . . . . . . . A 36 U H4' . 31217 1 70 . 1 . 1 10 10 U H5 H 1 5.958 . . . . . . . A 36 U H5 . 31217 1 71 . 1 . 1 10 10 U H6 H 1 7.707 . . . . . . . A 36 U H6 . 31217 1 72 . 1 . 1 11 11 A H1' H 1 6.024 . . . . . . . A 37 A H1' . 31217 1 73 . 1 . 1 11 11 A H2 H 1 7.772 . . . . . . . A 37 A H2 . 31217 1 74 . 1 . 1 11 11 A H2' H 1 4.846 . . . . . . . A 37 A H2' . 31217 1 75 . 1 . 1 11 11 A H3' H 1 4.584 . . . . . . . A 37 A H3' . 31217 1 76 . 1 . 1 11 11 A H4' H 1 4.569 . . . . . . . A 37 A H4' . 31217 1 77 . 1 . 1 11 11 A H8 H 1 8.315 . . . . . . . A 37 A H8 . 31217 1 78 . 1 . 1 12 12 A H1' H 1 5.629 . . . . . . . A 38 A H1' . 31217 1 79 . 1 . 1 12 12 A H2 H 1 8.059 . . . . . . . A 38 A H2 . 31217 1 80 . 1 . 1 12 12 A H2' H 1 4.651 . . . . . . . A 38 A H2' . 31217 1 81 . 1 . 1 12 12 A H3' H 1 4.431 . . . . . . . A 38 A H3' . 31217 1 82 . 1 . 1 12 12 A H4' H 1 4.554 . . . . . . . A 38 A H4' . 31217 1 83 . 1 . 1 12 12 A H8 H 1 8.115 . . . . . . . A 38 A H8 . 31217 1 84 . 1 . 1 13 13 U H1' H 1 5.191 . . . . . . . A 39 U H1' . 31217 1 85 . 1 . 1 13 13 U H2' H 1 4.374 . . . . . . . A 39 U H2' . 31217 1 86 . 1 . 1 13 13 U H3' H 1 4.430 . . . . . . . A 39 U H3' . 31217 1 87 . 1 . 1 13 13 U H5 H 1 5.441 . . . . . . . A 39 U H5 . 31217 1 88 . 1 . 1 13 13 U H6 H 1 7.602 . . . . . . . A 39 U H6 . 31217 1 89 . 1 . 1 14 14 C H1' H 1 5.590 . . . . . . . A 40 C H1' . 31217 1 90 . 1 . 1 14 14 C H2' H 1 4.328 . . . . . . . A 40 C H2' . 31217 1 91 . 1 . 1 14 14 C H3' H 1 4.506 . . . . . . . A 40 C H3' . 31217 1 92 . 1 . 1 14 14 C H4' H 1 4.426 . . . . . . . A 40 C H4' . 31217 1 93 . 1 . 1 14 14 C H5 H 1 5.666 . . . . . . . A 40 C H5 . 31217 1 94 . 1 . 1 14 14 C H6 H 1 7.926 . . . . . . . A 40 C H6 . 31217 1 95 . 1 . 1 14 14 C H41 H 1 8.330 . . . . . . . A 40 C H41 . 31217 1 96 . 1 . 1 14 14 C H42 H 1 7.067 . . . . . . . A 40 C H42 . 31217 1 97 . 1 . 1 15 15 C H1' H 1 5.402 . . . . . . . A 41 C H1' . 31217 1 98 . 1 . 1 15 15 C H2' H 1 4.491 . . . . . . . A 41 C H2' . 31217 1 99 . 1 . 1 15 15 C H3' H 1 4.565 . . . . . . . A 41 C H3' . 31217 1 100 . 1 . 1 15 15 C H4' H 1 4.383 . . . . . . . A 41 C H4' . 31217 1 101 . 1 . 1 15 15 C H5 H 1 5.496 . . . . . . . A 41 C H5 . 31217 1 102 . 1 . 1 15 15 C H6 H 1 7.728 . . . . . . . A 41 C H6 . 31217 1 103 . 1 . 1 15 15 C H41 H 1 8.297 . . . . . . . A 41 C H41 . 31217 1 104 . 1 . 1 15 15 C H42 H 1 6.925 . . . . . . . A 41 C H42 . 31217 1 105 . 1 . 1 16 16 A H1' H 1 5.863 . . . . . . . A 42 A H1' . 31217 1 106 . 1 . 1 16 16 A H2 H 1 7.160 . . . . . . . A 42 A H2 . 31217 1 107 . 1 . 1 16 16 A H2' H 1 4.526 . . . . . . . A 42 A H2' . 31217 1 108 . 1 . 1 16 16 A H3' H 1 4.660 . . . . . . . A 42 A H3' . 31217 1 109 . 1 . 1 16 16 A H4' H 1 4.460 . . . . . . . A 42 A H4' . 31217 1 110 . 1 . 1 16 16 A H8 H 1 7.971 . . . . . . . A 42 A H8 . 31217 1 111 . 1 . 1 17 17 G H1' H 1 5.716 . . . . . . . A 43 G H1' . 31217 1 112 . 1 . 1 17 17 G H2' H 1 3.956 . . . . . . . A 43 G H2' . 31217 1 113 . 1 . 1 17 17 G H3' H 1 4.196 . . . . . . . A 43 G H3' . 31217 1 114 . 1 . 1 17 17 G H5' H 1 4.459 . . . . . . . A 43 G H5' . 31217 1 115 . 1 . 1 17 17 G H5'' H 1 4.001 . . . . . . . A 43 G H5'' . 31217 1 116 . 1 . 1 17 17 G H8 H 1 7.312 . . . . . . . A 43 G H8 . 31217 1 stop_ save_