data_25220 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25220 _Entry.Title ; N6-Methyladenosine RNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-09-12 _Entry.Accession_date 2014-09-12 _Entry.Last_release_date 2015-09-04 _Entry.Original_release_date 2015-09-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Stephen Lynch . R. . . 25220 2 Eric Kool . . . . 25220 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25220 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 28 25220 '1H chemical shifts' 83 25220 '31P chemical shifts' 9 25220 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 . . 2015-09-04 . original BMRB . 25220 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25220 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25611135 _Citation.Full_citation . _Citation.Title ; Structure and thermodynamics of N6-methyladenosine in RNA: a spring-loaded base modification ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 137 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 2107 _Citation.Page_last 2115 _Citation.Year 2015 _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 Caroline Roost . . . . 25220 1 2 Stephen Lynch . R. . . 25220 1 3 Pedro Batista . J. . . 25220 1 4 Kun Qu . . . . 25220 1 5 Howard Chang . Y. . . 25220 1 6 Eric Kool . T. . . 25220 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25220 _Assembly.ID 1 _Assembly.Name 'RNA duplex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'RNA duplex, chain 1' 1 $N-6_Methyl_Adenosine_RNA A . yes native no no . . . 25220 1 2 'RNA duplex, chain 2' 1 $N-6_Methyl_Adenosine_RNA B . no native no no . . . 25220 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N-6_Methyl_Adenosine_RNA _Entity.Sf_category entity _Entity.Sf_framecode N-6_Methyl_Adenosine_RNA _Entity.Entry_ID 25220 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name N-6_Methyl_Adenosine_RNA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGXCUAGUCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residue 3 is methylated on N6 position' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'N6 Methyl Adenosine 3' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . G . 25220 1 2 . G . 25220 1 3 . 6MD . 25220 1 4 . C . 25220 1 5 . U . 25220 1 6 . A . 25220 1 7 . G . 25220 1 8 . U . 25220 1 9 . C . 25220 1 10 . C . 25220 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . G 1 1 25220 1 . G 2 2 25220 1 . 6MD 3 3 25220 1 . C 4 4 25220 1 . U 5 5 25220 1 . A 6 6 25220 1 . G 7 7 25220 1 . U 8 8 25220 1 . C 9 9 25220 1 . C 10 10 25220 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 25220 _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 $N-6_Methyl_Adenosine_RNA . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 25220 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 25220 _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 $N-6_Methyl_Adenosine_RNA . 'chemical synthesis' . . . . . . . . . . . . . . . . 25220 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_6MD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_6MD _Chem_comp.Entry_ID 25220 _Chem_comp.ID 6MD _Chem_comp.Provenance PDB _Chem_comp.Name N-methyladenosine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 6MD _Chem_comp.PDB_code 6MD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-11-01 _Chem_comp.Modified_date 2013-11-01 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 6MD _Chem_comp.Number_atoms_all 35 _Chem_comp.Number_atoms_nh 20 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _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 yes _Chem_comp.Formula 'C11 H15 N5 O4' _Chem_comp.Formula_weight 281.268 _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 4LMP _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 CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.6 25220 6MD CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25220 6MD CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.385 25220 6MD CNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O SMILES CACTVS 3.385 25220 6MD ; InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1 ; InChI InChI 1.03 25220 6MD VQAYFKKCNSOZKM-IOSLPCCCSA-N InChIKey InChI 1.03 25220 6MD n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)NC SMILES ACDLabs 12.01 25220 6MD 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 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25220 6MD N-methyladenosine 'SYSTEMATIC NAME' ACDLabs 12.01 25220 6MD 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 no no . . . . 43.247 . 44.347 . 118.264 . -4.664 -2.363 0.653 1 . 25220 6MD C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 43.650 . 43.328 . 117.383 . -4.415 -1.310 -0.280 2 . 25220 6MD C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 45.156 . 43.352 . 117.183 . -3.492 -0.270 0.359 3 . 25220 6MD O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 45.757 . 44.628 . 117.259 . -2.194 -0.843 0.589 4 . 25220 6MD C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 45.884 . 42.493 . 118.171 . -3.304 0.923 -0.599 5 . 25220 6MD O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 46.256 . 41.338 . 117.484 . -3.765 2.131 0.010 6 . 25220 6MD C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 47.075 . 43.335 . 118.600 . -1.774 0.983 -0.832 7 . 25220 6MD O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 48.227 . 42.562 . 118.774 . -1.312 2.335 -0.832 8 . 25220 6MD C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 47.133 . 44.376 . 117.498 . -1.227 0.211 0.396 9 . 25220 6MD N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 47.919 . 45.603 . 117.748 . 0.095 -0.348 0.106 10 . 25220 6MD C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 48.009 . 46.382 . 118.835 . 0.353 -1.581 -0.414 11 . 25220 6MD N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 48.855 . 47.414 . 118.613 . 1.637 -1.750 -0.542 12 . 25220 6MD C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 49.312 . 47.302 . 117.377 . 2.283 -0.640 -0.113 13 . 25220 6MD C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 50.230 . 48.010 . 116.496 . 3.631 -0.256 -0.015 14 . 25220 6MD N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 50.878 . 49.105 . 116.874 . 4.642 -1.113 -0.414 15 . 25220 6MD N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 50.412 . 47.531 . 115.274 . 3.914 0.949 0.469 16 . 25220 6MD C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 49.807 . 46.441 . 114.836 . 2.956 1.773 0.853 17 . 25220 6MD N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 48.964 . 45.745 . 115.582 . 1.680 1.457 0.779 18 . 25220 6MD C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 48.701 . 46.111 . 116.828 . 1.301 0.276 0.303 19 . 25220 6MD CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 51.882 . 49.417 . 116.066 . 6.042 -0.696 -0.305 20 . 25220 6MD H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 42.304 . 44.315 . 118.376 . -5.243 -3.059 0.314 21 . 25220 6MD H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 43.155 . 43.474 . 116.412 . -3.939 -1.719 -1.171 22 . 25220 6MD H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 43.357 . 42.353 . 117.801 . -5.358 -0.838 -0.556 23 . 25220 6MD H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 45.353 . 42.937 . 116.184 . -3.918 0.073 1.302 24 . 25220 6MD H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 45.243 . 42.272 . 119.037 . -3.826 0.744 -1.538 25 . 25220 6MD H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 46.724 . 40.757 . 118.071 . -4.706 2.125 0.232 26 . 25220 6MD H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 46.818 . 43.842 . 119.542 . -1.503 0.481 -1.761 27 . 25220 6MD H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 48.090 . 41.944 . 119.483 . -1.697 2.883 -1.530 28 . 25220 6MD H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 47.556 . 43.885 . 116.609 . -1.186 0.859 1.271 29 . 25220 6MD H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 47.479 . 46.210 . 119.760 . -0.397 -2.311 -0.681 30 . 25220 6MD H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 51.243 . 48.958 . 117.794 . 4.423 -1.990 -0.766 31 . 25220 6MD H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 50.008 . 46.105 . 113.830 . 3.230 2.743 1.241 32 . 25220 6MD H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 52.377 . 50.329 . 116.431 . 6.202 0.199 -0.907 33 . 25220 6MD H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 52.607 . 48.590 . 116.046 . 6.277 -0.480 0.737 34 . 25220 6MD H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 51.495 . 49.591 . 115.051 . 6.689 -1.497 -0.665 35 . 25220 6MD 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 C2 N1 yes N 1 . 25220 6MD 2 . SING C2 N3 yes N 2 . 25220 6MD 3 . SING N1 C6 yes N 3 . 25220 6MD 4 . DOUB N3 C4 yes N 4 . 25220 6MD 5 . SING CZ N6 no N 5 . 25220 6MD 6 . SING C6 N6 no N 6 . 25220 6MD 7 . DOUB C6 C5 yes N 7 . 25220 6MD 8 . SING C4 C5 yes N 8 . 25220 6MD 9 . SING C4 N9 yes N 9 . 25220 6MD 10 . SING C4' O4' no N 10 . 25220 6MD 11 . SING C4' C5' no N 11 . 25220 6MD 12 . SING C4' C3' no N 12 . 25220 6MD 13 . SING O4' C1' no N 13 . 25220 6MD 14 . SING C5 N7 yes N 14 . 25220 6MD 15 . SING C5' O5' no N 15 . 25220 6MD 16 . SING O3' C3' no N 16 . 25220 6MD 17 . SING C1' N9 no N 17 . 25220 6MD 18 . SING C1' C2' no N 18 . 25220 6MD 19 . SING N9 C8 yes N 19 . 25220 6MD 20 . SING C3' C2' no N 20 . 25220 6MD 21 . SING C2' O2' no N 21 . 25220 6MD 22 . DOUB N7 C8 yes N 22 . 25220 6MD 23 . SING O5' H1 no N 23 . 25220 6MD 24 . SING C5' H2 no N 24 . 25220 6MD 25 . SING C5' H3 no N 25 . 25220 6MD 26 . SING C4' H4 no N 26 . 25220 6MD 27 . SING C3' H5 no N 27 . 25220 6MD 28 . SING O3' H6 no N 28 . 25220 6MD 29 . SING C2' H7 no N 29 . 25220 6MD 30 . SING O2' H8 no N 30 . 25220 6MD 31 . SING C1' H9 no N 31 . 25220 6MD 32 . SING C8 H10 no N 32 . 25220 6MD 33 . SING N6 H11 no N 33 . 25220 6MD 34 . SING C2 H12 no N 34 . 25220 6MD 35 . SING CZ H13 no N 35 . 25220 6MD 36 . SING CZ H14 no N 36 . 25220 6MD 37 . SING CZ H15 no N 37 . 25220 6MD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25220 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'N-6 Methyl Adenosine RNA' 'natural abundance' . . 1 $N-6_Methyl_Adenosine_RNA . . 0.2 . . mM . . . . 25220 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25220 1 3 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 25220 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25220 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25220 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'N-6 Methyl Adenosine RNA' 'natural abundance' . . 1 $N-6_Methyl_Adenosine_RNA . . 0.2 . . mM . . . . 25220 2 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25220 2 3 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 25220 2 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25220 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 25220 _Sample_condition_list.ID 1 _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' 100 . mM 25220 1 pH 6.4 . pH 25220 1 pressure 1 . atm 25220 1 temperature 298 . K 25220 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 25220 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25220 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25220 1 processing 25220 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25220 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25220 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25220 2 'data analysis' 25220 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25220 _Software.ID 3 _Software.Name X-PLOR_NIH _Software.Version 2.36 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 25220 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25220 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25220 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25220 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 25220 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Varian INOVA . 600 . . . 25220 1 2 spectrometer_2 Varian INOVA . 500 . . . 25220 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 25220 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25220 1 2 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25220 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25220 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25220 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25220 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25220 1 7 '2D 1H-31P COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25220 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25220 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbon' . . . . ppm 0 external direct 1.0 . . . . . 25220 1 H 1 water protons . . . . ppm 4.77 internal direct 1.0 . . . . . 25220 1 P 31 'phosphoric acid (85%)' phosphorus . . . . ppm 0 external direct 1.0 . . . . . 25220 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25220 _Assigned_chem_shift_list.ID 1 _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 $chemical_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' . . . 25220 1 3 '2D 1H-13C HSQC' . . . 25220 1 7 '2D 1H-31P COSY' . . . 25220 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H1 H 1 12.54 0.005 . 1 . . . . 1 G H1 . 25220 1 2 . 1 1 1 1 G H1' H 1 5.718 0.005 . 1 . . . . 1 G H1' . 25220 1 3 . 1 1 1 1 G H2' H 1 4.858 0.005 . 1 . . . . 1 G H2' . 25220 1 4 . 1 1 1 1 G H3' H 1 4.581 0.005 . 1 . . . . 1 G H3' . 25220 1 5 . 1 1 1 1 G H4' H 1 4.33 0.005 . 1 . . . . 1 G H4' . 25220 1 6 . 1 1 1 1 G H5' H 1 4.001 0.005 . 2 . . . . 1 G H5' . 25220 1 7 . 1 1 1 1 G H5'' H 1 3.903 0.005 . 2 . . . . 1 G H5'' . 25220 1 8 . 1 1 1 1 G H8 H 1 7.993 0.005 . 1 . . . . 1 G H8 . 25220 1 9 . 1 1 1 1 G C1' C 13 90.84 0.5 . 1 . . . . 1 G C1' . 25220 1 10 . 1 1 1 1 G C8 C 13 137.2 0.5 . 1 . . . . 1 G C8 . 25220 1 11 . 1 1 2 2 G H1 H 1 12.7 0.005 . 1 . . . . 2 G H1 . 25220 1 12 . 1 1 2 2 G H1' H 1 5.836 0.005 . 1 . . . . 2 G H1' . 25220 1 13 . 1 1 2 2 G H2' H 1 4.633 0.005 . 1 . . . . 2 G H2' . 25220 1 14 . 1 1 2 2 G H3' H 1 4.684 0.005 . 1 . . . . 2 G H3' . 25220 1 15 . 1 1 2 2 G H4' H 1 4.55 0.005 . 1 . . . . 2 G H4' . 25220 1 16 . 1 1 2 2 G H5' H 1 4.201 0.005 . 1 . . . . 2 G H5' . 25220 1 17 . 1 1 2 2 G H8 H 1 7.52 0.005 . 1 . . . . 2 G H8 . 25220 1 18 . 1 1 2 2 G C1' C 13 91.51 0.5 . 1 . . . . 2 G C1' . 25220 1 19 . 1 1 2 2 G C8 C 13 135.3 0.5 . 1 . . . . 2 G C8 . 25220 1 20 . 1 1 2 2 G P P 31 0.221 0.05 . 1 . . . . 2 G P . 25220 1 21 . 1 1 3 3 6MD H1' H 1 6.007 0.005 . 1 . . . . 3 A H1' . 25220 1 22 . 1 1 3 3 6MD H2 H 1 7.712 0.005 . 1 . . . . 3 A H2 . 25220 1 23 . 1 1 3 3 6MD H2' H 1 4.618 0.005 . 1 . . . . 3 A H2' . 25220 1 24 . 1 1 3 3 6MD H3' H 1 4.688 0.005 . 1 . . . . 3 A H3' . 25220 1 25 . 1 1 3 3 6MD H3C H 1 3.017 0.005 . 1 . . . . 3 A H3C . 25220 1 26 . 1 1 3 3 6MD H4' H 1 4.521 0.005 . 1 . . . . 3 A H4' . 25220 1 27 . 1 1 3 3 6MD H5' H 1 4.187 0.005 . 1 . . . . 3 A H5' . 25220 1 28 . 1 1 3 3 6MD H8 H 1 8.098 0.005 . 1 . . . . 3 A H8 . 25220 1 29 . 1 1 3 3 6MD H61 H 1 8.343 0.005 . 1 . . . . 3 A H61 . 25220 1 30 . 1 1 3 3 6MD C1' C 13 91.17 0.5 . 1 . . . . 3 A C1' . 25220 1 31 . 1 1 3 3 6MD C2 C 13 152.3 0.5 . 1 . . . . 3 A C2 . 25220 1 32 . 1 1 3 3 6MD C8 C 13 137.3 0.5 . 1 . . . . 3 A C8 . 25220 1 33 . 1 1 3 3 6MD CH3 C 13 31.73 0.5 . 1 . . . . 3 A CH3 . 25220 1 34 . 1 1 3 3 6MD P P 31 -0.045 0.05 . 1 . . . . 3 A P . 25220 1 35 . 1 1 4 4 C H1' H 1 5.35 0.005 . 1 . . . . 4 C H1' . 25220 1 36 . 1 1 4 4 C H2' H 1 4.201 0.005 . 1 . . . . 4 C H2' . 25220 1 37 . 1 1 4 4 C H3' H 1 4.314 0.005 . 1 . . . . 4 C H3' . 25220 1 38 . 1 1 4 4 C H4' H 1 4.424 0.005 . 1 . . . . 4 C H4' . 25220 1 39 . 1 1 4 4 C H5 H 1 5.318 0.005 . 1 . . . . 4 C H5 . 25220 1 40 . 1 1 4 4 C H5' H 1 4.057 0.005 . 1 . . . . 4 C H5' . 25220 1 41 . 1 1 4 4 C H6 H 1 7.417 0.005 . 1 . . . . 4 C H6 . 25220 1 42 . 1 1 4 4 C H41 H 1 8.306 0.005 . 1 . . . . 4 C H41 . 25220 1 43 . 1 1 4 4 C H42 H 1 7.274 0.005 . 1 . . . . 4 C H42 . 25220 1 44 . 1 1 4 4 C C1' C 13 92.48 0.5 . 1 . . . . 4 C C1' . 25220 1 45 . 1 1 4 4 C C5 C 13 95.88 0.5 . 1 . . . . 4 C C5 . 25220 1 46 . 1 1 4 4 C C6 C 13 139.1 0.5 . 1 . . . . 4 C C6 . 25220 1 47 . 1 1 4 4 C P P 31 -0.431 0.05 . 1 . . . . 4 C P . 25220 1 48 . 1 1 5 5 U H1' H 1 5.521 0.005 . 1 . . . . 5 U H1' . 25220 1 49 . 1 1 5 5 U H2' H 1 4.543 0.005 . 1 . . . . 5 U H2' . 25220 1 50 . 1 1 5 5 U H3 H 1 13.27 0.005 . 1 . . . . 5 U H3 . 25220 1 51 . 1 1 5 5 U H3' H 1 4.63 0.005 . 1 . . . . 5 U H3' . 25220 1 52 . 1 1 5 5 U H4' H 1 4.423 0.005 . 1 . . . . 5 U H4' . 25220 1 53 . 1 1 5 5 U H5 H 1 5.415 0.005 . 1 . . . . 5 U H5 . 25220 1 54 . 1 1 5 5 U H5' H 1 4.11 0.005 . 1 . . . . 5 U H5' . 25220 1 55 . 1 1 5 5 U H6 H 1 7.867 0.005 . 1 . . . . 5 U H6 . 25220 1 56 . 1 1 5 5 U C1' C 13 92.17 0.5 . 1 . . . . 5 U C1' . 25220 1 57 . 1 1 5 5 U C5 C 13 102.2 0.5 . 1 . . . . 5 U C5 . 25220 1 58 . 1 1 5 5 U C6 C 13 140.3 0.5 . 1 . . . . 5 U C6 . 25220 1 59 . 1 1 5 5 U P P 31 -0.404 0.05 . 1 . . . . 5 U P . 25220 1 60 . 1 1 6 6 A H1' H 1 5.984 0.005 . 1 . . . . 6 A H1' . 25220 1 61 . 1 1 6 6 A H2 H 1 6.759 0.005 . 1 . . . . 6 A H2 . 25220 1 62 . 1 1 6 6 A H2' H 1 4.67 0.005 . 1 . . . . 6 A H2' . 25220 1 63 . 1 1 6 6 A H3' H 1 4.753 0.005 . 1 . . . . 6 A H3' . 25220 1 64 . 1 1 6 6 A H4' H 1 4.537 0.005 . 1 . . . . 6 A H4' . 25220 1 65 . 1 1 6 6 A H5' H 1 4.186 0.005 . 1 . . . . 6 A H5' . 25220 1 66 . 1 1 6 6 A H8 H 1 8.142 0.005 . 1 . . . . 6 A H8 . 25220 1 67 . 1 1 6 6 A H61 H 1 7.706 0.005 . 1 . . . . 6 A H61 . 25220 1 68 . 1 1 6 6 A H62 H 1 6.261 0.005 . 1 . . . . 6 A H62 . 25220 1 69 . 1 1 6 6 A C1' C 13 91.01 0.5 . 1 . . . . 6 A C1' . 25220 1 70 . 1 1 6 6 A C2 C 13 151.1 0.5 . 1 . . . . 6 A C2 . 25220 1 71 . 1 1 6 6 A C8 C 13 138.3 0.5 . 1 . . . . 6 A C8 . 25220 1 72 . 1 1 6 6 A P P 31 0.092 0.05 . 1 . . . . 6 A P . 25220 1 73 . 1 1 7 7 G H1 H 1 13.48 0.005 . 1 . . . . 7 G H1 . 25220 1 74 . 1 1 7 7 G H1' H 1 5.499 0.005 . 1 . . . . 7 G H1' . 25220 1 75 . 1 1 7 7 G H2' H 1 4.328 0.005 . 1 . . . . 7 G H2' . 25220 1 76 . 1 1 7 7 G H3' H 1 4.372 0.005 . 1 . . . . 7 G H3' . 25220 1 77 . 1 1 7 7 G H4' H 1 4.452 0.005 . 1 . . . . 7 G H4' . 25220 1 78 . 1 1 7 7 G H5' H 1 4.067 0.005 . 1 . . . . 7 G H5' . 25220 1 79 . 1 1 7 7 G H8 H 1 7.193 0.005 . 1 . . . . 7 G H8 . 25220 1 80 . 1 1 7 7 G H21 H 1 8.505 0.005 . 1 . . . . 7 G H21 . 25220 1 81 . 1 1 7 7 G H22 H 1 6.239 0.005 . 1 . . . . 7 G H22 . 25220 1 82 . 1 1 7 7 G C1' C 13 91.4 0.5 . 1 . . . . 7 G C1' . 25220 1 83 . 1 1 7 7 G C8 C 13 134.4 0.5 . 1 . . . . 7 G C8 . 25220 1 84 . 1 1 7 7 G P P 31 0.021 0.05 . 1 . . . . 7 G P . 25220 1 85 . 1 1 8 8 U H1' H 1 5.52 0.005 . 1 . . . . 8 U H1' . 25220 1 86 . 1 1 8 8 U H2' H 1 4.467 0.005 . 1 . . . . 8 U H2' . 25220 1 87 . 1 1 8 8 U H3 H 1 14.4 0.005 . 1 . . . . 8 U H3 . 25220 1 88 . 1 1 8 8 U H3' H 1 4.454 0.005 . 1 . . . . 8 U H3' . 25220 1 89 . 1 1 8 8 U H4' H 1 4.502 0.005 . 1 . . . . 8 U H4' . 25220 1 90 . 1 1 8 8 U H5 H 1 4.968 0.005 . 1 . . . . 8 U H5 . 25220 1 91 . 1 1 8 8 U H5' H 1 4.066 0.005 . 1 . . . . 8 U H5' . 25220 1 92 . 1 1 8 8 U H6 H 1 7.799 0.005 . 1 . . . . 8 U H6 . 25220 1 93 . 1 1 8 8 U C1' C 13 92.25 0.5 . 1 . . . . 8 U C1' . 25220 1 94 . 1 1 8 8 U C5 C 13 102.1 0.5 . 1 . . . . 8 U C5 . 25220 1 95 . 1 1 8 8 U C6 C 13 140.5 0.5 . 1 . . . . 8 U C6 . 25220 1 96 . 1 1 8 8 U P P 31 -0.82 0.05 . 1 . . . . 8 U P . 25220 1 97 . 1 1 9 9 C H1' H 1 5.627 0.005 . 1 . . . . 9 C H1' . 25220 1 98 . 1 1 9 9 C H2' H 1 4.292 0.005 . 1 . . . . 9 C H2' . 25220 1 99 . 1 1 9 9 C H3' H 1 4.494 0.005 . 1 . . . . 9 C H3' . 25220 1 100 . 1 1 9 9 C H4' H 1 4.427 0.005 . 1 . . . . 9 C H4' . 25220 1 101 . 1 1 9 9 C H5 H 1 5.622 0.005 . 1 . . . . 9 C H5 . 25220 1 102 . 1 1 9 9 C H5' H 1 4.072 0.005 . 1 . . . . 9 C H5' . 25220 1 103 . 1 1 9 9 C H6 H 1 7.962 0.005 . 1 . . . . 9 C H6 . 25220 1 104 . 1 1 9 9 C H41 H 1 8.588 0.005 . 1 . . . . 9 C H41 . 25220 1 105 . 1 1 9 9 C H42 H 1 7.052 0.005 . 1 . . . . 9 C H42 . 25220 1 106 . 1 1 9 9 C C1' C 13 92.55 0.5 . 1 . . . . 9 C C1' . 25220 1 107 . 1 1 9 9 C C5 C 13 95.89 0.5 . 1 . . . . 9 C C5 . 25220 1 108 . 1 1 9 9 C C6 C 13 140.4 0.5 . 1 . . . . 9 C C6 . 25220 1 109 . 1 1 9 9 C P P 31 -0.295 0.05 . 1 . . . . 9 C P . 25220 1 110 . 1 1 10 10 C H1' H 1 5.705 0.005 . 1 . . . . 10 C H1' . 25220 1 111 . 1 1 10 10 C H2' H 1 3.999 0.005 . 1 . . . . 10 C H2' . 25220 1 112 . 1 1 10 10 C H3' H 1 4.159 0.005 . 1 . . . . 10 C H3' . 25220 1 113 . 1 1 10 10 C H5 H 1 5.534 0.005 . 1 . . . . 10 C H5 . 25220 1 114 . 1 1 10 10 C H6 H 1 7.665 0.005 . 1 . . . . 10 C H6 . 25220 1 115 . 1 1 10 10 C H41 H 1 8.344 0.005 . 1 . . . . 10 C H41 . 25220 1 116 . 1 1 10 10 C H42 H 1 7.096 0.005 . 1 . . . . 10 C H42 . 25220 1 117 . 1 1 10 10 C C1' C 13 91.58 0.5 . 1 . . . . 10 C C1' . 25220 1 118 . 1 1 10 10 C C5 C 13 96.76 0.5 . 1 . . . . 10 C C5 . 25220 1 119 . 1 1 10 10 C C6 C 13 140.1 0.5 . 1 . . . . 10 C C6 . 25220 1 120 . 1 1 10 10 C P P 31 -0.082 0.05 . 1 . . . . 10 C P . 25220 1 stop_ save_