data_7090 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 7090 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 ; Solution structure of a purine rich hexaloop hairpin belonging to PGY/MDR1 mRNA and targeted by antisense oligonucleotides ; 'Structure analysis' ; A preferential target of antisense oligonucleotides directed against human PGY/MDR1 mRNA is a hairpin containing a stem with a G.U wobble pair, capped by the purine-rich 5'r(GGGAUG)3' hexaloop. This hairpin is studied by multidimensional NMR and restrained molecular dynamics, with special emphasis on the conformation of south sugars and non standard phosphate linkages evidenced in both the stem and the loop. The hairpin is found to be highly structured. The G.U wobble pair, a strong counterion binding site, displays structural particularities that are characteristic of this type of mismatch. The upper part of the stem undergoes distortions that optimize its interactions with the beginning of the loop. The loop adopts a new fold in which the single-stranded GGGA purine tract is structured in A-like conformation stacked in continuity of the stem and displays an extensive hydrogen bonding surface for recognition. The remarkable hairpin stability results from classical inter- and intra-strand interactions reinforced by numerous hydrogen bonds involving unusual backbone conformations and ribose 2'-hydroxyl groups. Overall, this work emphasizes numerous features that account for the well-ordered structure of the whole hairpin and highlights the loop properties that facilitate interaction with antisense oligonucleotides. ; 7090 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . '13C/15N-labeled RNA' 7090 1 . 'G.U wobble pair' 7090 1 . 'hairpin structure' 7090 1 . hexaloop 7090 1 . 'RNA structure' 7090 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7090 _Entry.Title ; Solution structure of a purine rich hexaloop hairpin belonging to PGY/MDR1 mRNA and targeted by antisense oligonucleotides ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-04-27 _Entry.Accession_date 2006-04-27 _Entry.Last_release_date 2007-04-27 _Entry.Original_release_date 2007-04-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Flore Joli . . . 7090 2 Nadia Bouchemal . . . 7090 3 Alain Laigle . . . 7090 4 Brigitte Hartmann . . . 7090 5 Edith Hantz . . . 7090 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . BioMoCeTi . 7090 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7090 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 90 7090 '15N chemical shifts' 21 7090 '1H chemical shifts' 149 7090 '31P chemical shifts' 17 7090 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 . . 2007-04-27 2006-04-27 original author . 7090 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7090 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17041234 _Citation.Full_citation . _Citation.Title ; Solution structure of a purine rich hexaloop hairpin belonging to PGY/MDR1 mRNA and targeted by antisense oligonucleotides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 34 _Citation.Journal_issue 20 _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 5740 _Citation.Page_last 5751 _Citation.Year 2006 _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.Entry_ID _Citation_author.Citation_ID 1 Flore Joli . . . 7090 1 2 Nadia Bouchemal . . . 7090 1 3 Alain Laigle . . . 7090 1 4 Brigitte Hartmann . . . 7090 1 5 Edith Hantz . . . 7090 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '13C/15N-labeled RNA' 7090 1 'G.U wobble pair' 7090 1 'hairpin structure' 7090 1 hexaloop 7090 1 'RNA structure' 7090 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7090 _Assembly.ID 1 _Assembly.Name '18 mer hairpin hexaloop' _Assembly.BMRB_code . _Assembly.Number_of_components 0 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'single stranded RNA' 7090 1 'single stranded RNA' 7090 1 stop_ 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 '18 mer hairpin hexaloop' 1 $ARNm_MDR1_PGY . . yes native no no 1 'antisense target' . 7090 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'antisens target' 7090 1 'coding for P-gp' 7090 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ARNm_MDR1_PGY _Entity.Sf_category entity _Entity.Sf_framecode ARNm_MDR1_PGY _Entity.Entry_ID 7090 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '18mer hairpin hexaloop' _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 GAGGUCGGGAUGGAUCUC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _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 . 7090 1 2 . A . 7090 1 3 . G . 7090 1 4 . G . 7090 1 5 . U . 7090 1 6 . C . 7090 1 7 . G . 7090 1 8 . G . 7090 1 9 . G . 7090 1 10 . A . 7090 1 11 . U . 7090 1 12 . G . 7090 1 13 . G . 7090 1 14 . A . 7090 1 15 . U . 7090 1 16 . C . 7090 1 17 . U . 7090 1 18 . C . 7090 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 7090 1 . A 2 2 7090 1 . G 3 3 7090 1 . G 4 4 7090 1 . U 5 5 7090 1 . C 6 6 7090 1 . G 7 7 7090 1 . G 8 8 7090 1 . G 9 9 7090 1 . A 10 10 7090 1 . U 11 11 7090 1 . G 12 12 7090 1 . G 13 13 7090 1 . A 14 14 7090 1 . U 15 15 7090 1 . C 16 16 7090 1 . U 17 17 7090 1 . C 18 18 7090 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 7090 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ARNm_MDR1_PGY . 9606 . no . Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7090 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 7090 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ARNm_MDR1_PGY . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7090 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7090 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 '18mer hairpin hexaloop' '[U-98% 13C; U-98% 15N]' . . 1 $ARNm_MDR1_PGY . RNA 1 . . mM . . . . 7090 1 2 'phosphate buffer' . . . . . . buffer 10 . . mM . . . . 7090 1 3 EDTA . . . . . . 'chelating agent' 0.01 . . mM . . . . 7090 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7090 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; pH=6.8 phosphate buffer 10mM EDTA 10^(-5) ; 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 0.2 mM 7090 1 pH 6.8 0.1 pH 7090 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 7090 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Two probes: 5mm gradient indirect detection, 5mm triple (1H, 13C, 15N) detection.' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7090 _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 '1H15N HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7090 1 2 '1H13C HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7090 1 3 '1H1H13C HCCH COSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7090 1 4 '1H1H13C NOESY HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7090 1 5 'HNN COSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7090 1 6 '1H1H13C HSCQ TOCSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7090 1 7 'HCN TROSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7090 1 8 'CU HNCCCH' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7090 1 9 'GA HNC TOCSY CH' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7090 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7090 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 methanol 'methyl carbon' . . . . ppm 49.30 external indirect 1.0 . . . . . . . . . 7090 1 H 1 TSP protons . . . . ppm 0.00 internal direct 1.0 . . . . . . . . . 7090 1 N 15 'ammonium chloride' nitrogen . . . . ppm 24.93 external indirect 1.0 . . . . . . . . . 7090 1 P 31 'phosphoric acid' phosphorus . . . . ppm 0.00 external indirect 1.0 . . . . . . . . . 7090 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7090 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 '1H15N HSQC' 1 $sample_1 isotropic 7090 1 2 '1H13C HSQC' 1 $sample_1 isotropic 7090 1 3 '1H1H13C HCCH COSY' 1 $sample_1 isotropic 7090 1 4 '1H1H13C NOESY HSQC' 1 $sample_1 isotropic 7090 1 5 'HNN COSY' 1 $sample_1 isotropic 7090 1 6 '1H1H13C HSCQ TOCSY' 1 $sample_1 isotropic 7090 1 7 'HCN TROSY' 1 $sample_1 isotropic 7090 1 8 'CU HNCCCH' 1 $sample_1 isotropic 7090 1 9 'GA HNC TOCSY CH' 1 $sample_1 isotropic 7090 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 12.31 0.01 . 1 . . . . 1 G H1 . 7090 1 2 . 1 1 1 1 G H8 H 1 7.97 0.01 . 1 . . . . 1 G H8 . 7090 1 3 . 1 1 1 1 G N1 N 15 146.38 0.01 . 1 . . . . 1 G N1 . 7090 1 4 . 1 1 1 1 G N9 N 15 168.10 0.01 . 1 . . . . 1 G N9 . 7090 1 5 . 1 1 1 1 G H1' H 1 5.62 0.01 . 1 . . . . 1 G H1' . 7090 1 6 . 1 1 1 1 G H2' H 1 4.77 0.01 . 1 . . . . 1 G H2' . 7090 1 7 . 1 1 1 1 G H3' H 1 4.53 0.01 . 1 . . . . 1 G H3' . 7090 1 8 . 1 1 1 1 G H4' H 1 4.03 0.01 . 1 . . . . 1 G H4' . 7090 1 9 . 1 1 1 1 G H5' H 1 4.22 0.01 . 2 . . . . 1 G H5' . 7090 1 10 . 1 1 1 1 G H5'' H 1 4.42 0.01 . 2 . . . . 1 G H5'' . 7090 1 11 . 1 1 1 1 G C1' C 13 93.78 0.01 . 1 . . . . 1 G C1' . 7090 1 12 . 1 1 1 1 G C2' C 13 74.68 0.01 . 1 . . . . 1 G C2' . 7090 1 13 . 1 1 1 1 G C3' C 13 73.77 0.01 . 1 . . . . 1 G C3' . 7090 1 14 . 1 1 1 1 G C4' C 13 83.59 0.01 . 1 . . . . 1 G C4' . 7090 1 15 . 1 1 1 1 G C5' C 13 66.81 0.01 . 1 . . . . 1 G C5' . 7090 1 16 . 1 1 1 1 G P P 31 -0.19 0.01 . 1 . . . . 1 G P . 7090 1 17 . 1 1 2 2 A H2 H 1 7.63 0.01 . 1 . . . . 2 A H2 . 7090 1 18 . 1 1 2 2 A H8 H 1 8.05 0.01 . 1 . . . . 2 A H8 . 7090 1 19 . 1 1 2 2 A N9 N 15 167.78 0.01 . 1 . . . . 2 A N9 . 7090 1 20 . 1 1 2 2 A H1' H 1 6.15 0.01 . 1 . . . . 2 A H1' . 7090 1 21 . 1 1 2 2 A H2' H 1 4.75 0.01 . 1 . . . . 2 A H2' . 7090 1 22 . 1 1 2 2 A H3' H 1 4.57 0.01 . 1 . . . . 2 A H3' . 7090 1 23 . 1 1 2 2 A H4' H 1 4.71 0.01 . 1 . . . . 2 A H4' . 7090 1 24 . 1 1 2 2 A H5' H 1 4.52 0.01 . 2 . . . . 2 A H5' . 7090 1 25 . 1 1 2 2 A H5'' H 1 4.12 0.01 . 2 . . . . 2 A H5'' . 7090 1 26 . 1 1 2 2 A C1' C 13 93.00 0.01 . 1 . . . . 2 A C1' . 7090 1 27 . 1 1 2 2 A C2' C 13 7.81 0.01 . 1 . . . . 2 A C2' . 7090 1 28 . 1 1 2 2 A C3' C 13 72.48 0.01 . 1 . . . . 2 A C3' . 7090 1 29 . 1 1 2 2 A C4' C 13 82.60 0.01 . 1 . . . . 2 A C4' . 7090 1 30 . 1 1 2 2 A C5' C 13 64.95 0.01 . 1 . . . . 2 A C5' . 7090 1 31 . 1 1 2 2 A P P 31 -0.45 0.01 . 1 . . . . 2 A P . 7090 1 32 . 1 1 3 3 G H1 H 1 12.86 0.01 . 1 . . . . 3 G H1 . 7090 1 33 . 1 1 3 3 G H8 H 1 7.25 0.01 . 1 . . . . 3 G H8 . 7090 1 34 . 1 1 3 3 G N1 N 15 144.97 0.01 . 1 . . . . 3 G N1 . 7090 1 35 . 1 1 3 3 G N9 N 15 169.00 0.01 . 1 . . . . 3 G N9 . 7090 1 36 . 1 1 3 3 G H1' H 1 5.75 0.01 . 1 . . . . 3 G H1' . 7090 1 37 . 1 1 3 3 G H2' H 1 4.53 0.01 . 1 . . . . 3 G H2' . 7090 1 38 . 1 1 3 3 G H3' H 1 4.22 0.01 . 1 . . . . 3 G H3' . 7090 1 39 . 1 1 3 3 G H4' H 1 4.70 0.01 . 1 . . . . 3 G H4' . 7090 1 40 . 1 1 3 3 G H5' H 1 4.19 0.01 . 2 . . . . 3 G H5' . 7090 1 41 . 1 1 3 3 G H5'' H 1 4.49 0.01 . 2 . . . . 3 G H5'' . 7090 1 42 . 1 1 3 3 G C1' C 13 92.30 0.01 . 1 . . . . 3 G C1' . 7090 1 43 . 1 1 3 3 G C2' C 13 74.68 0.01 . 1 . . . . 3 G C2' . 7090 1 44 . 1 1 3 3 G C3' C 13 73.75 0.01 . 1 . . . . 3 G C3' . 7090 1 45 . 1 1 3 3 G C4' C 13 96.10 0.01 . 1 . . . . 3 G C4' . 7090 1 46 . 1 1 3 3 G C5' C 13 67.80 0.01 . 1 . . . . 3 G C5' . 7090 1 47 . 1 1 3 3 G P P 31 -0.45 0.01 . 1 . . . . 3 G P . 7090 1 48 . 1 1 4 4 G H1 H 1 11.53 0.01 . 1 . . . . 4 G H1 . 7090 1 49 . 1 1 4 4 G H8 H 1 7.13 0.01 . 1 . . . . 4 G H8 . 7090 1 50 . 1 1 4 4 G N1 N 15 145.28 0.01 . 1 . . . . 4 G N1 . 7090 1 51 . 1 1 4 4 G H1' H 1 5.77 0.01 . 1 . . . . 4 G H1' . 7090 1 52 . 1 1 4 4 G H2' H 1 4.69 0.01 . 1 . . . . 4 G H2' . 7090 1 53 . 1 1 4 4 G H3' H 1 4.46 0.01 . 1 . . . . 4 G H3' . 7090 1 54 . 1 1 4 4 G H4' H 1 4.22 0.01 . 1 . . . . 4 G H4' . 7090 1 55 . 1 1 4 4 G H5' H 1 4.45 0.01 . 2 . . . . 4 G H5' . 7090 1 56 . 1 1 4 4 G H5'' H 1 4.06 0.01 . 2 . . . . 4 G H5'' . 7090 1 57 . 1 1 4 4 G C1' C 13 93.65 0.01 . 1 . . . . 4 G C1' . 7090 1 58 . 1 1 4 4 G C2' C 13 76.87 0.01 . 1 . . . . 4 G C2' . 7090 1 59 . 1 1 4 4 G C3' C 13 72.34 0.01 . 1 . . . . 4 G C3' . 7090 1 60 . 1 1 4 4 G C4' C 13 83.67 0.01 . 1 . . . . 4 G C4' . 7090 1 61 . 1 1 4 4 G C5' C 13 65.41 0.01 . 1 . . . . 4 G C5' . 7090 1 62 . 1 1 4 4 G P P 31 -0.83 0.01 . 1 . . . . 4 G P . 7090 1 63 . 1 1 5 5 U H3 H 1 14.38 0.01 . 1 . . . . 5 U H3 . 7090 1 64 . 1 1 5 5 U H5 H 1 5.20 0.01 . 1 . . . . 5 U H5 . 7090 1 65 . 1 1 5 5 U H6 H 1 7.69 0.01 . 1 . . . . 5 U H6 . 7090 1 66 . 1 1 5 5 U N1 N 15 163.22 0.01 . 1 . . . . 5 U N1 . 7090 1 67 . 1 1 5 5 U N3 N 15 146.82 0.01 . 1 . . . . 5 U N3 . 7090 1 68 . 1 1 5 5 U H1' H 1 5.50 0.01 . 1 . . . . 5 U H1' . 7090 1 69 . 1 1 5 5 U H2' H 1 4.58 0.01 . 1 . . . . 5 U H2' . 7090 1 70 . 1 1 5 5 U H3' H 1 4.69 0.01 . 1 . . . . 5 U H3' . 7090 1 71 . 1 1 5 5 U H4' H 1 4.20 0.01 . 1 . . . . 5 U H4' . 7090 1 72 . 1 1 5 5 U H5' H 1 4.05 0.01 . 2 . . . . 5 U H5' . 7090 1 73 . 1 1 5 5 U H5'' H 1 4.48 0.01 . 2 . . . . 5 U H5'' . 7090 1 74 . 1 1 5 5 U C1' C 13 90.86 0.01 . 1 . . . . 5 U C1' . 7090 1 75 . 1 1 5 5 U C2' C 13 75.26 0.01 . 1 . . . . 5 U C2' . 7090 1 76 . 1 1 5 5 U C3' C 13 73.81 0.01 . 1 . . . . 5 U C3' . 7090 1 77 . 1 1 5 5 U C4' C 13 83.61 0.01 . 1 . . . . 5 U C4' . 7090 1 78 . 1 1 5 5 U C5' C 13 65.42 0.01 . 1 . . . . 5 U C5' . 7090 1 79 . 1 1 5 5 U P P 31 -0.03 0.01 . 1 . . . . 5 U P . 7090 1 80 . 1 1 6 6 C H41 H 1 8.22 0.01 . 2 . . . . 6 C H41 . 7090 1 81 . 1 1 6 6 C H42 H 1 6.65 0.01 . 2 . . . . 6 C H42 . 7090 1 82 . 1 1 6 6 C H5 H 1 5.51 0.01 . 1 . . . . 6 C H5 . 7090 1 83 . 1 1 6 6 C H6 H 1 7.73 0.01 . 1 . . . . 6 C H6 . 7090 1 84 . 1 1 6 6 C N4 N 15 97.51 0.01 . 1 . . . . 6 C N4 . 7090 1 85 . 1 1 6 6 C H1' H 1 5.57 0.01 . 1 . . . . 6 C H1' . 7090 1 86 . 1 1 6 6 C H2' H 1 4.36 0.01 . 1 . . . . 6 C H2' . 7090 1 87 . 1 1 6 6 C H3' H 1 4.48 0.01 . 1 . . . . 6 C H3' . 7090 1 88 . 1 1 6 6 C H4' H 1 4.84 0.01 . 1 . . . . 6 C H4' . 7090 1 89 . 1 1 6 6 C H5' H 1 4.56 0.01 . 2 . . . . 6 C H5' . 7090 1 90 . 1 1 6 6 C H5'' H 1 4.17 0.01 . 2 . . . . 6 C H5'' . 7090 1 91 . 1 1 6 6 C C1' C 13 93.63 0.01 . 1 . . . . 6 C C1' . 7090 1 92 . 1 1 6 6 C C2' C 13 75.49 0.01 . 1 . . . . 6 C C2' . 7090 1 93 . 1 1 6 6 C C3' C 13 72.48 0.01 . 1 . . . . 6 C C3' . 7090 1 94 . 1 1 6 6 C C4' C 13 84.32 0.01 . 1 . . . . 6 C C4' . 7090 1 95 . 1 1 6 6 C C5' C 13 64.77 0.01 . 1 . . . . 6 C C5' . 7090 1 96 . 1 1 6 6 C P P 31 -0.16 0.01 . 1 . . . . 6 C P . 7090 1 97 . 1 1 7 7 G H8 H 1 7.89 0.01 . 1 . . . . 7 G H8 . 7090 1 98 . 1 1 7 7 G N9 N 15 167.73 0.01 . 1 . . . . 7 G N9 . 7090 1 99 . 1 1 7 7 G H1' H 1 5.73 0.01 . 1 . . . . 7 G H1' . 7090 1 100 . 1 1 7 7 G H2' H 1 4.04 0.01 . 1 . . . . 7 G H2' . 7090 1 101 . 1 1 7 7 G H3' H 1 4.23 0.01 . 1 . . . . 7 G H3' . 7090 1 102 . 1 1 7 7 G H4' H 1 4.77 0.01 . 1 . . . . 7 G H4' . 7090 1 103 . 1 1 7 7 G H5' H 1 4.10 0.01 . 2 . . . . 7 G H5' . 7090 1 104 . 1 1 7 7 G H5'' H 1 4.55 0.01 . 2 . . . . 7 G H5'' . 7090 1 105 . 1 1 7 7 G C1' C 13 92.08 0.01 . 1 . . . . 7 G C1' . 7090 1 106 . 1 1 7 7 G C2' C 13 77.58 0.01 . 1 . . . . 7 G C2' . 7090 1 107 . 1 1 7 7 G C3' C 13 73.48 0.01 . 1 . . . . 7 G C3' . 7090 1 108 . 1 1 7 7 G C4' C 13 83.05 0.01 . 1 . . . . 7 G C4' . 7090 1 109 . 1 1 7 7 G C5' C 13 64.73 0.01 . 1 . . . . 7 G C5' . 7090 1 110 . 1 1 7 7 G P P 31 -0.90 0.01 . 1 . . . . 7 G P . 7090 1 111 . 1 1 8 8 G H8 H 1 7.67 0.01 . 1 . . . . 8 G H8 . 7090 1 112 . 1 1 8 8 G H1' H 1 5.60 0.01 . 1 . . . . 8 G H1' . 7090 1 113 . 1 1 8 8 G H2' H 1 4.35 0.01 . 1 . . . . 8 G H2' . 7090 1 114 . 1 1 8 8 G H3' H 1 4.76 0.01 . 1 . . . . 8 G H3' . 7090 1 115 . 1 1 8 8 G H4' H 1 4.46 0.01 . 1 . . . . 8 G H4' . 7090 1 116 . 1 1 8 8 G H5' H 1 4.14 0.01 . 2 . . . . 8 G H5' . 7090 1 117 . 1 1 8 8 G H5'' H 1 4.51 0.01 . 2 . . . . 8 G H5'' . 7090 1 118 . 1 1 8 8 G C1' C 13 91.95 0.01 . 1 . . . . 8 G C1' . 7090 1 119 . 1 1 8 8 G C2' C 13 75.52 0.01 . 1 . . . . 8 G C2' . 7090 1 120 . 1 1 8 8 G C3' C 13 73.13 0.01 . 1 . . . . 8 G C3' . 7090 1 121 . 1 1 8 8 G C4' C 13 82.02 0.01 . 1 . . . . 8 G C4' . 7090 1 122 . 1 1 8 8 G C5' C 13 67.42 0.01 . 1 . . . . 8 G C5' . 7090 1 123 . 1 1 8 8 G P P 31 -0.00 0.01 . 1 . . . . 8 G P . 7090 1 124 . 1 1 9 9 G H8 H 1 7.80 0.01 . 1 . . . . 9 G H8 . 7090 1 125 . 1 1 9 9 G N9 N 15 168.39 0.01 . 1 . . . . 9 G N9 . 7090 1 126 . 1 1 9 9 G H1' H 1 5.88 0.01 . 1 . . . . 9 G H1' . 7090 1 127 . 1 1 9 9 G H2' H 1 4.88 0.01 . 1 . . . . 9 G H2' . 7090 1 128 . 1 1 9 9 G H3' H 1 4.87 0.01 . 1 . . . . 9 G H3' . 7090 1 129 . 1 1 9 9 G H4' H 1 4.57 0.01 . 1 . . . . 9 G H4' . 7090 1 130 . 1 1 9 9 G H5' H 1 4.36 0.01 . 2 . . . . 9 G H5' . 7090 1 131 . 1 1 9 9 G H5'' H 1 4.30 0.01 . 2 . . . . 9 G H5'' . 7090 1 132 . 1 1 9 9 G C1' C 13 91.89 0.01 . 1 . . . . 9 G C1' . 7090 1 133 . 1 1 9 9 G C2' C 13 76.13 0.01 . 1 . . . . 9 G C2' . 7090 1 134 . 1 1 9 9 G C3' C 13 72.67 0.01 . 1 . . . . 9 G C3' . 7090 1 135 . 1 1 9 9 G C4' C 13 84.43 0.01 . 1 . . . . 9 G C4' . 7090 1 136 . 1 1 9 9 G C5' C 13 66.04 0.01 . 1 . . . . 9 G C5' . 7090 1 137 . 1 1 9 9 G P P 31 0.30 0.01 . 1 . . . . 9 G P . 7090 1 138 . 1 1 10 10 A H2 H 1 7.87 0.01 . 1 . . . . 10 A H2 . 7090 1 139 . 1 1 10 10 A H8 H 1 7.98 0.01 . 1 . . . . 10 A H8 . 7090 1 140 . 1 1 10 10 A N9 N 15 167.11 0.01 . 1 . . . . 10 A N9 . 7090 1 141 . 1 1 10 10 A H1' H 1 5.98 0.01 . 1 . . . . 10 A H1' . 7090 1 142 . 1 1 10 10 A H2' H 1 4.42 0.01 . 1 . . . . 10 A H2' . 7090 1 143 . 1 1 10 10 A H3' H 1 4.68 0.01 . 1 . . . . 10 A H3' . 7090 1 144 . 1 1 10 10 A H4' H 1 4.45 0.01 . 1 . . . . 10 A H4' . 7090 1 145 . 1 1 10 10 A H5' H 1 4.17 0.01 . 2 . . . . 10 A H5' . 7090 1 146 . 1 1 10 10 A H5'' H 1 4.52 0.01 . 2 . . . . 10 A H5'' . 7090 1 147 . 1 1 10 10 A C1' C 13 92.33 0.01 . 1 . . . . 10 A C1' . 7090 1 148 . 1 1 10 10 A C2' C 13 75.71 0.01 . 1 . . . . 10 A C2' . 7090 1 149 . 1 1 10 10 A C3' C 13 73.06 0.01 . 1 . . . . 10 A C3' . 7090 1 150 . 1 1 10 10 A C4' C 13 85.12 0.01 . 1 . . . . 10 A C4' . 7090 1 151 . 1 1 10 10 A C5' C 13 67.77 0.01 . 1 . . . . 10 A C5' . 7090 1 152 . 1 1 10 10 A P P 31 -0.03 0.01 . 1 . . . . 10 A P . 7090 1 153 . 1 1 11 11 U H5 H 1 5.85 0.01 . 1 . . . . 11 U H5 . 7090 1 154 . 1 1 11 11 U H6 H 1 7.85 0.01 . 1 . . . . 11 U H6 . 7090 1 155 . 1 1 11 11 U H1' H 1 5.96 0.01 . 1 . . . . 11 U H1' . 7090 1 156 . 1 1 11 11 U H2' H 1 4.88 0.01 . 1 . . . . 11 U H2' . 7090 1 157 . 1 1 11 11 U H3' H 1 4.58 0.01 . 1 . . . . 11 U H3' . 7090 1 158 . 1 1 11 11 U H4' H 1 4.36 0.01 . 1 . . . . 11 U H4' . 7090 1 159 . 1 1 11 11 U H5' H 1 4.08 0.01 . 2 . . . . 11 U H5' . 7090 1 160 . 1 1 11 11 U H5'' H 1 4.29 0.01 . 2 . . . . 11 U H5'' . 7090 1 161 . 1 1 11 11 U C1' C 13 92.60 0.01 . 1 . . . . 11 U C1' . 7090 1 162 . 1 1 11 11 U C2' C 13 76.21 0.01 . 1 . . . . 11 U C2' . 7090 1 163 . 1 1 11 11 U C3' C 13 72.39 0.01 . 1 . . . . 11 U C3' . 7090 1 164 . 1 1 11 11 U C4' C 13 83.7 0.01 . 1 . . . . 11 U C4' . 7090 1 165 . 1 1 11 11 U C5' C 13 66.27 0.01 . 1 . . . . 11 U C5' . 7090 1 166 . 1 1 11 11 U P P 31 0.03 0.01 . 1 . . . . 11 U P . 7090 1 167 . 1 1 12 12 G H8 H 1 8.27 0.01 . 1 . . . . 12 G H8 . 7090 1 168 . 1 1 12 12 G N9 N 15 168.38 0.01 . 1 . . . . 12 G N9 . 7090 1 169 . 1 1 12 12 G H1' H 1 5.54 0.01 . 1 . . . . 12 G H1' . 7090 1 170 . 1 1 12 12 G H2' H 1 4.62 0.01 . 1 . . . . 12 G H2' . 7090 1 171 . 1 1 12 12 G H3' H 1 4.82 0.01 . 1 . . . . 12 G H3' . 7090 1 172 . 1 1 12 12 G H4' H 1 4.50 0.01 . 1 . . . . 12 G H4' . 7090 1 173 . 1 1 12 12 G H5' H 1 4.22 0.01 . 2 . . . . 12 G H5' . 7090 1 174 . 1 1 12 12 G H5'' H 1 4.12 0.01 . 2 . . . . 12 G H5'' . 7090 1 175 . 1 1 12 12 G C1' C 13 90.35 0.01 . 1 . . . . 12 G C1' . 7090 1 176 . 1 1 12 12 G C2' C 13 75.06 0.01 . 1 . . . . 12 G C2' . 7090 1 177 . 1 1 12 12 G C3' C 13 72.44 0.01 . 1 . . . . 12 G C3' . 7090 1 178 . 1 1 12 12 G C4' C 13 85.37 0.01 . 1 . . . . 12 G C4' . 7090 1 179 . 1 1 12 12 G C5' C 13 65.41 0.01 . 1 . . . . 12 G C5' . 7090 1 180 . 1 1 12 12 G P P 31 0.17 0.01 . 1 . . . . 12 G P . 7090 1 181 . 1 1 13 13 G H1 H 1 12.22 0.01 . 1 . . . . 13 G H1 . 7090 1 182 . 1 1 13 13 G H8 H 1 7.73 0.01 . 1 . . . . 13 G H8 . 7090 1 183 . 1 1 13 13 G N1 N 15 145.13 0.01 . 1 . . . . 13 G N1 . 7090 1 184 . 1 1 13 13 G H1' H 1 5.63 0.01 . 1 . . . . 13 G H1' . 7090 1 185 . 1 1 13 13 G H2' H 1 4.32 0.01 . 1 . . . . 13 G H2' . 7090 1 186 . 1 1 13 13 G H3' H 1 4.48 0.01 . 1 . . . . 13 G H3' . 7090 1 187 . 1 1 13 13 G H4' H 1 4.76 0.01 . 1 . . . . 13 G H4' . 7090 1 188 . 1 1 13 13 G H5' H 1 4.59 0.01 . 2 . . . . 13 G H5' . 7090 1 189 . 1 1 13 13 G H5'' H 1 4.40 0.01 . 2 . . . . 13 G H5'' . 7090 1 190 . 1 1 13 13 G C1' C 13 93.05 0.01 . 1 . . . . 13 G C1' . 7090 1 191 . 1 1 13 13 G C2' C 13 75.70 0.01 . 1 . . . . 13 G C2' . 7090 1 192 . 1 1 13 13 G C3' C 13 72.47 0.01 . 1 . . . . 13 G C3' . 7090 1 193 . 1 1 13 13 G C4' C 13 83.05 0.01 . 1 . . . . 13 G C4' . 7090 1 194 . 1 1 13 13 G C5' C 13 66.22 0.01 . 1 . . . . 13 G C5' . 7090 1 195 . 1 1 13 13 G P P 31 -0.77 0.01 . 1 . . . . 13 G P . 7090 1 196 . 1 1 14 14 A H2 H 1 7.91 0.01 . 1 . . . . 14 A H2 . 7090 1 197 . 1 1 14 14 A H8 H 1 7.89 0.01 . 1 . . . . 14 A H8 . 7090 1 198 . 1 1 14 14 A N9 N 15 167.75 0.01 . 1 . . . . 14 A N9 . 7090 1 199 . 1 1 14 14 A H1' H 1 6.06 0.01 . 1 . . . . 14 A H1' . 7090 1 200 . 1 1 14 14 A H2' H 1 4.71 0.01 . 1 . . . . 14 A H2' . 7090 1 201 . 1 1 14 14 A H3' H 1 4.57 0.01 . 1 . . . . 14 A H3' . 7090 1 202 . 1 1 14 14 A H4' H 1 4.31 0.01 . 1 . . . . 14 A H4' . 7090 1 203 . 1 1 14 14 A H5' H 1 4.53 0.01 . 2 . . . . 14 A H5' . 7090 1 204 . 1 1 14 14 A H5'' H 1 4.03 0.01 . 2 . . . . 14 A H5'' . 7090 1 205 . 1 1 14 14 A C1' C 13 93.16 0.01 . 1 . . . . 14 A C1' . 7090 1 206 . 1 1 14 14 A C2' C 13 75.58 0.01 . 1 . . . . 14 A C2' . 7090 1 207 . 1 1 14 14 A C3' C 13 72.50 0.01 . 1 . . . . 14 A C3' . 7090 1 208 . 1 1 14 14 A C4' C 13 84.79 0.01 . 1 . . . . 14 A C4' . 7090 1 209 . 1 1 14 14 A C5' C 13 66.81 0.01 . 1 . . . . 14 A C5' . 7090 1 210 . 1 1 14 14 A P P 31 -0.19 0.01 . 1 . . . . 14 A P . 7090 1 211 . 1 1 15 15 U H3 H 1 11.91 0.01 . 1 . . . . 15 U H3 . 7090 1 212 . 1 1 15 15 U H5 H 1 5.45 0.01 . 1 . . . . 15 U H5 . 7090 1 213 . 1 1 15 15 U H6 H 1 7.66 0.01 . 1 . . . . 15 U H6 . 7090 1 214 . 1 1 15 15 U N1 N 15 159.32 0.01 . 1 . . . . 15 U N1 . 7090 1 215 . 1 1 15 15 U N3 N 15 157.62 0.01 . 1 . . . . 15 U N3 . 7090 1 216 . 1 1 15 15 U H1' H 1 5.38 0.01 . 1 . . . . 15 U H1' . 7090 1 217 . 1 1 15 15 U H2' H 1 4.13 0.01 . 1 . . . . 15 U H2' . 7090 1 218 . 1 1 15 15 U H3' H 1 4.50 0.01 . 1 . . . . 15 U H3' . 7090 1 219 . 1 1 15 15 U H4' H 1 4.43 0.01 . 1 . . . . 15 U H4' . 7090 1 220 . 1 1 15 15 U H5' H 1 4.12 0.01 . 2 . . . . 15 U H5' . 7090 1 221 . 1 1 15 15 U H5'' H 1 4.52 0.01 . 2 . . . . 15 U H5'' . 7090 1 222 . 1 1 15 15 U C1' C 13 93.12 0.01 . 1 . . . . 15 U C1' . 7090 1 223 . 1 1 15 15 U C2' C 13 75.84 0.01 . 1 . . . . 15 U C2' . 7090 1 224 . 1 1 15 15 U C3' C 13 72.41 0.01 . 1 . . . . 15 U C3' . 7090 1 225 . 1 1 15 15 U C4' C 13 81.94 0.01 . 1 . . . . 15 U C4' . 7090 1 226 . 1 1 15 15 U C5' C 13 64.60 0.01 . 1 . . . . 15 U C5' . 7090 1 227 . 1 1 15 15 U P P 31 -0.54 0.01 . 1 . . . . 15 U P . 7090 1 228 . 1 1 16 16 C H41 H 1 8.47 0.01 . 2 . . . . 16 C H41 . 7090 1 229 . 1 1 16 16 C H42 H 1 6.83 0.01 . 2 . . . . 16 C H42 . 7090 1 230 . 1 1 16 16 C H5 H 1 5.69 0.01 . 1 . . . . 16 C H5 . 7090 1 231 . 1 1 16 16 C H6 H 1 7.94 0.01 . 1 . . . . 16 C H6 . 7090 1 232 . 1 1 16 16 C N4 N 15 97.55 0.01 . 1 . . . . 16 C N4 . 7090 1 233 . 1 1 16 16 C H1' H 1 5.70 0.01 . 1 . . . . 16 C H1' . 7090 1 234 . 1 1 16 16 C H2' H 1 4.59 0.01 . 1 . . . . 16 C H2' . 7090 1 235 . 1 1 16 16 C H3' H 1 4.87 0.01 . 1 . . . . 16 C H3' . 7090 1 236 . 1 1 16 16 C H4' H 1 4.56 0.01 . 1 . . . . 16 C H4' . 7090 1 237 . 1 1 16 16 C H5' H 1 4.42 0.01 . 2 . . . . 16 C H5' . 7090 1 238 . 1 1 16 16 C H5'' H 1 4.29 0.01 . 2 . . . . 16 C H5'' . 7090 1 239 . 1 1 16 16 C C1' C 13 92.72 0.01 . 1 . . . . 16 C C1' . 7090 1 240 . 1 1 16 16 C C2' C 13 74.49 0.01 . 1 . . . . 16 C C2' . 7090 1 241 . 1 1 16 16 C C3' C 13 72.49 0.01 . 1 . . . . 16 C C3' . 7090 1 242 . 1 1 16 16 C C4' C 13 82.85 0.01 . 1 . . . . 16 C C4' . 7090 1 243 . 1 1 16 16 C C5' C 13 66.80 0.01 . 1 . . . . 16 C C5' . 7090 1 244 . 1 1 16 16 C P P 31 -0.54 0.01 . 1 . . . . 16 C P . 7090 1 245 . 1 1 17 17 U H3 H 1 1.2 0.01 . 1 . . . . 17 U H3 . 7090 1 246 . 1 1 17 17 U H5 H 1 5.47 0.01 . 1 . . . . 17 U H5 . 7090 1 247 . 1 1 17 17 U H6 H 1 7.97 0.01 . 1 . . . . 17 U H6 . 7090 1 248 . 1 1 17 17 U N1 N 15 159.63 0.01 . 1 . . . . 17 U N1 . 7090 1 249 . 1 1 17 17 U N3 N 15 150.90 0.01 . 1 . . . . 17 U N3 . 7090 1 250 . 1 1 17 17 U H1' H 1 5.92 0.01 . 1 . . . . 17 U H1' . 7090 1 251 . 1 1 17 17 U H2' H 1 4.06 0.01 . 1 . . . . 17 U H2' . 7090 1 252 . 1 1 17 17 U H3' H 1 4.32 0.01 . 1 . . . . 17 U H3' . 7090 1 253 . 1 1 17 17 U H4' H 1 4.13 0.01 . 1 . . . . 17 U H4' . 7090 1 254 . 1 1 17 17 U H5' H 1 4.48 0.01 . 2 . . . . 17 U H5' . 7090 1 255 . 1 1 17 17 U H5'' H 1 4.20 0.01 . 2 . . . . 17 U H5'' . 7090 1 256 . 1 1 17 17 U C1' C 13 92.07 0.01 . 1 . . . . 17 U C1' . 7090 1 257 . 1 1 17 17 U C2' C 13 77.95 0.01 . 1 . . . . 17 U C2' . 7090 1 258 . 1 1 17 17 U C3' C 13 72.71 0.01 . 1 . . . . 17 U C3' . 7090 1 259 . 1 1 17 17 U C4' C 13 83.92 0.01 . 1 . . . . 17 U C4' . 7090 1 260 . 1 1 17 17 U C5' C 13 65.40 0.01 . 1 . . . . 17 U C5' . 7090 1 261 . 1 1 17 17 U P P 31 -0.02 0.01 . 1 . . . . 17 U P . 7090 1 262 . 1 1 18 18 C H41 H 1 8.29 0.01 . 2 . . . . 18 C H41 . 7090 1 263 . 1 1 18 18 C H42 H 1 6.94 0.01 . 2 . . . . 18 C H42 . 7090 1 264 . 1 1 18 18 C H5 H 1 5.73 0.01 . 1 . . . . 18 C H5 . 7090 1 265 . 1 1 18 18 C H6 H 1 7.81 0.01 . 1 . . . . 18 C H6 . 7090 1 266 . 1 1 18 18 C N4 N 15 97.51 0.01 . 1 . . . . 18 C N4 . 7090 1 267 . 1 1 18 18 C H1' H 1 5.86 0.01 . 1 . . . . 18 C H1' . 7090 1 268 . 1 1 18 18 C H2' H 1 4.02 0.01 . 1 . . . . 18 C H2' . 7090 1 269 . 1 1 18 18 C H3' H 1 4.22 0.01 . 1 . . . . 18 C H3' . 7090 1 270 . 1 1 18 18 C H4' H 1 4.43 0.01 . 1 . . . . 18 C H4' . 7090 1 271 . 1 1 18 18 C H5' H 1 4.54 0.01 . 2 . . . . 18 C H5' . 7090 1 272 . 1 1 18 18 C H5'' H 1 4.11 0.01 . 2 . . . . 18 C H5'' . 7090 1 273 . 1 1 18 18 C C1' C 13 92.57 0.01 . 1 . . . . 18 C C1' . 7090 1 274 . 1 1 18 18 C C2' C 13 77.44 0.01 . 1 . . . . 18 C C2' . 7090 1 275 . 1 1 18 18 C C3' C 13 73.48 0.01 . 1 . . . . 18 C C3' . 7090 1 276 . 1 1 18 18 C C4' C 13 85.01 0.01 . 1 . . . . 18 C C4' . 7090 1 277 . 1 1 18 18 C C5' C 13 64.56 0.01 . 1 . . . . 18 C C5' . 7090 1 stop_ save_