data_4135 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4135 _Entry.Title ; Assignments of a RNA Duplex Including the C-U Mismatch: Unusual Chemical Shifts of a Cytidine Amino Group in the C-U Pair. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-04-22 _Entry.Accession_date 1998-04-22 _Entry.Last_release_date 2000-12-15 _Entry.Original_release_date 2000-12-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; The sample used here is a double stranded RNA with two separate strands (9 base each). The sequences are as follows: 5'-CGACUCAGG-3' and 5'-CCUGCGUCG-3'. They form a duplex with 9 base-pairs in an anti-parallel manner. Consequently, the duplex includes a C-U pair at the middle of the duplex. ; _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 Yoshiyuki Tanaka . . . 4135 2 Chojiro Kojima . . . 4135 3 Toshio Yamazaki . . . 4135 4 T. Kodama . S. . 4135 5 Kazuhiro Yasuno . . . 4135 6 Shin Miyashita . . . 4135 7 Akira(Mei) Ono . . . 4135 8 Akira(Sho) Ono . . . 4135 9 Masatsune Kainosho . . . 4135 10 Yoshimasa Kyogoku . . . 4135 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 4135 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 1 4135 '31P chemical shifts' 16 4135 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 . . 2000-12-15 1998-04-22 original author . 4135 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4135 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20311269 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Tanaka, Y., Kojima, C., Yamazaki, T., Kodama, T.S., Yasuno, K., Miyashita, S., Ono, A., Ono, A., Kainosho, M., and Kyogoku, Y., "Solution Structure of an RNA Duplex Including a C-U Base Pair," Biochemistry 39, 7074-7080 (2000). ; _Citation.Title 'Solution Structure of an RNA Duplex Including a C-U Base Pair' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 39 _Citation.Journal_issue 24 _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 7074 _Citation.Page_last 7080 _Citation.Year 2000 _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 Yoshiyuki Tanaka . . . 4135 1 2 Chojiro Kojima . . . 4135 1 3 Toshio Yamazaki . . . 4135 1 4 T. Kodama . S. . 4135 1 5 Kazuhiro Yasuno . . . 4135 1 6 Shin Miyashita . . . 4135 1 7 Akira(Mei) Ono . . . 4135 1 8 Akira(Sho) Ono . . . 4135 1 9 Masatsune Kainosho . . . 4135 1 10 Yoshimasa Kyogoku . . . 4135 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'the C-U mismatch' 4135 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_RNA_duplex _Assembly.Sf_category assembly _Assembly.Sf_framecode system_RNA_duplex _Assembly.Entry_ID 4135 _Assembly.ID 1 _Assembly.Name 'RNA duplex including the C-U mismatch' _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 6000 _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 double_strand 4135 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 strand_A 1 $RNA_duplex_strand_A . . . native . . . . . 4135 1 2 strand_B 2 $RNA_duplex_strand_B . . . native . . . . . 4135 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID RNA_duplex abbreviation 4135 1 'RNA duplex including the C-U mismatch' system 4135 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_duplex_strand_A _Entity.Sf_category entity _Entity.Sf_framecode RNA_duplex_strand_A _Entity.Entry_ID 4135 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_duplex_strand_A _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 CGACUCAGG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID RNA_duplex_strand_A common 4135 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . C . 4135 1 2 . G . 4135 1 3 . A . 4135 1 4 . C . 4135 1 5 . U . 4135 1 6 . C . 4135 1 7 . A . 4135 1 8 . G . 4135 1 9 . G . 4135 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 4135 1 . G 2 2 4135 1 . A 3 3 4135 1 . C 4 4 4135 1 . U 5 5 4135 1 . C 6 6 4135 1 . A 7 7 4135 1 . G 8 8 4135 1 . G 9 9 4135 1 stop_ save_ save_RNA_duplex_strand_B _Entity.Sf_category entity _Entity.Sf_framecode RNA_duplex_strand_B _Entity.Entry_ID 4135 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name RNA_duplex_strand_B _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 CCUGCGUCG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID RNA_duplex_strand_B common 4135 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . C . 4135 2 2 . C . 4135 2 3 . U . 4135 2 4 . G . 4135 2 5 . C . 4135 2 6 . G . 4135 2 7 . U . 4135 2 8 . C . 4135 2 9 . G . 4135 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . C 1 1 4135 2 . C 2 2 4135 2 . U 3 3 4135 2 . G 4 4 4135 2 . C 5 5 4135 2 . G 6 6 4135 2 . U 7 7 4135 2 . C 8 8 4135 2 . G 9 9 4135 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4135 _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 $RNA_duplex_strand_A . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'chemically synthesized' . . 4135 1 2 2 $RNA_duplex_strand_B . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'chemically synthesized' . . 4135 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 4135 _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 $RNA_duplex_strand_A . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4135 1 2 2 $RNA_duplex_strand_B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4135 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4135 _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 RNA_duplex_strand_A [15N4]-C14 . . 1 $RNA_duplex_strand_A . . 2.0 . . mM . . . . 4135 1 2 NaHPO4 . . . . . . . 20 . . mM . . . . 4135 1 3 NaCl . . . . . . . 50 . . mM . . . . 4135 1 stop_ save_ save_sample_two _Sample.Sf_category sample _Sample.Sf_framecode sample_two _Sample.Entry_ID 4135 _Sample.ID 2 _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 RNA_duplex_strand_B [15N4]-C14 . . 2 $RNA_duplex_strand_B . . 2.0 . . mM . . . . 4135 2 2 NaHPO4 . . . . . . . 20 . . mM . . . . 4135 2 3 NaCl . . . . . . . 50 . . mM . . . . 4135 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4135 _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 pH 7.0 . n/a 4135 1 temperature 303 . K 4135 1 stop_ save_ save_sample_conditions_two _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_two _Sample_condition_list.Entry_ID 4135 _Sample_condition_list.ID 2 _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 pH 7.0 . n/a 4135 2 temperature 273 . K 4135 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 4135 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 4135 _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 unknown unknown . 0 'spectrometer information not available' . . 4135 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 4135 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4135 _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 H 1 DSS . . . . . ppm 0.00 external . 1.0 . . . . . . . . . 4135 1 N 15 DSS . . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 4135 1 P 31 DSS . . . . . ppm 0.00 . indirect 0.404808636 . . . . . . . . . 4135 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_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4135 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 'Assignment of non-exchangeable proton resonances at 30 degrees C' _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 $sample_one . 4135 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 C H5 H 1 5.92 0.02 . 1 . . . . . . . . 4135 1 2 . 1 1 1 1 C H6 H 1 7.95 0.02 . 1 . . . . . . . . 4135 1 3 . 1 1 1 1 C H1' H 1 5.53 0.02 . 1 . . . . . . . . 4135 1 4 . 1 1 1 1 C H2' H 1 4.48 0.02 . 1 . . . . . . . . 4135 1 5 . 1 1 1 1 C H3' H 1 4.49 0.02 . 1 . . . . . . . . 4135 1 6 . 1 1 1 1 C H4' H 1 4.25 0.02 . 1 . . . . . . . . 4135 1 7 . 1 1 1 1 C H5' H 1 3.86 0.02 . 2 . . . . . . . . 4135 1 8 . 1 1 1 1 C H5'' H 1 3.96 0.02 . 2 . . . . . . . . 4135 1 9 . 1 1 2 2 G H8 H 1 7.73 0.02 . 1 . . . . . . . . 4135 1 10 . 1 1 2 2 G H1' H 1 5.69 0.02 . 1 . . . . . . . . 4135 1 11 . 1 1 2 2 G H2' H 1 4.64 0.02 . 1 . . . . . . . . 4135 1 12 . 1 1 2 2 G H3' H 1 4.68 0.02 . 1 . . . . . . . . 4135 1 13 . 1 1 2 2 G H4' H 1 4.47 0.02 . 1 . . . . . . . . 4135 1 14 . 1 1 2 2 G H5' H 1 4.15 0.02 . 2 . . . . . . . . 4135 1 15 . 1 1 2 2 G P P 31 -3.64 0.08 . 1 . . . . . . . . 4135 1 16 . 1 1 3 3 A H2 H 1 7.73 0.02 . 1 . . . . . . . . 4135 1 17 . 1 1 3 3 A H8 H 1 7.87 0.02 . 1 . . . . . . . . 4135 1 18 . 1 1 3 3 A H1' H 1 5.92 0.02 . 1 . . . . . . . . 4135 1 19 . 1 1 3 3 A H2' H 1 4.50 0.02 . 1 . . . . . . . . 4135 1 20 . 1 1 3 3 A H3' H 1 4.56 0.02 . 1 . . . . . . . . 4135 1 21 . 1 1 3 3 A H4' H 1 4.47 0.02 . 1 . . . . . . . . 4135 1 22 . 1 1 3 3 A H5' H 1 4.13 0.02 . 2 . . . . . . . . 4135 1 23 . 1 1 3 3 A P P 31 -3.99 0.08 . 1 . . . . . . . . 4135 1 24 . 1 1 4 4 C H5 H 1 5.15 0.02 . 1 . . . . . . . . 4135 1 25 . 1 1 4 4 C H6 H 1 7.27 0.02 . 1 . . . . . . . . 4135 1 26 . 1 1 4 4 C H1' H 1 5.33 0.02 . 1 . . . . . . . . 4135 1 27 . 1 1 4 4 C H2' H 1 4.03 0.02 . 1 . . . . . . . . 4135 1 28 . 1 1 4 4 C H3' H 1 4.27 0.02 . 1 . . . . . . . . 4135 1 29 . 1 1 4 4 C H4' H 1 4.31 0.02 . 1 . . . . . . . . 4135 1 30 . 1 1 4 4 C H5' H 1 3.98 0.02 . 2 . . . . . . . . 4135 1 31 . 1 1 4 4 C H5'' H 1 4.42 0.02 . 2 . . . . . . . . 4135 1 32 . 1 1 4 4 C P P 31 -4.09 0.08 . 1 . . . . . . . . 4135 1 33 . 1 1 5 5 U H5 H 1 5.28 0.02 . 1 . . . . . . . . 4135 1 34 . 1 1 5 5 U H6 H 1 7.54 0.02 . 1 . . . . . . . . 4135 1 35 . 1 1 5 5 U H1' H 1 5.49 0.02 . 1 . . . . . . . . 4135 1 36 . 1 1 5 5 U H2' H 1 4.47 0.02 . 1 . . . . . . . . 4135 1 37 . 1 1 5 5 U H3' H 1 4.21 0.02 . 1 . . . . . . . . 4135 1 38 . 1 1 5 5 U H4' H 1 4.34 0.02 . 1 . . . . . . . . 4135 1 39 . 1 1 5 5 U H5' H 1 3.99 0.02 . 2 . . . . . . . . 4135 1 40 . 1 1 5 5 U H5'' H 1 4.41 0.02 . 2 . . . . . . . . 4135 1 41 . 1 1 5 5 U P P 31 -4.26 0.08 . 5 . . . . . . . . 4135 1 42 . 1 1 6 6 C H5 H 1 5.75 0.02 . 1 . . . . . . . . 4135 1 43 . 1 1 6 6 C H6 H 1 7.90 0.02 . 1 . . . . . . . . 4135 1 44 . 1 1 6 6 C H1' H 1 5.47 0.02 . 1 . . . . . . . . 4135 1 45 . 1 1 6 6 C H2' H 1 4.39 0.02 . 1 . . . . . . . . 4135 1 46 . 1 1 6 6 C H3' H 1 4.57 0.02 . 1 . . . . . . . . 4135 1 47 . 1 1 6 6 C H4' H 1 4.41 0.02 . 1 . . . . . . . . 4135 1 48 . 1 1 6 6 C H5' H 1 4.06 0.02 . 2 . . . . . . . . 4135 1 49 . 1 1 6 6 C H5'' H 1 4.34 0.02 . 2 . . . . . . . . 4135 1 50 . 1 1 6 6 C P P 31 -4.36 0.08 . 1 . . . . . . . . 4135 1 51 . 1 1 7 7 A H2 H 1 7.03 0.02 . 1 . . . . . . . . 4135 1 52 . 1 1 7 7 A H8 H 1 8.05 0.02 . 1 . . . . . . . . 4135 1 53 . 1 1 7 7 A H1' H 1 5.86 0.02 . 1 . . . . . . . . 4135 1 54 . 1 1 7 7 A H2' H 1 4.65 0.02 . 1 . . . . . . . . 4135 1 55 . 1 1 7 7 A H3' H 1 4.73 0.02 . 1 . . . . . . . . 4135 1 56 . 1 1 7 7 A H4' H 1 4.40 0.02 . 1 . . . . . . . . 4135 1 57 . 1 1 7 7 A H5' H 1 4.10 0.02 . 2 . . . . . . . . 4135 1 58 . 1 1 7 7 A H5'' H 1 4.51 0.02 . 2 . . . . . . . . 4135 1 59 . 1 1 7 7 A P P 31 -3.99 0.08 . 1 . . . . . . . . 4135 1 60 . 1 1 8 8 G H8 H 1 6.99 0.02 . 1 . . . . . . . . 4135 1 61 . 1 1 8 8 G H1' H 1 5.42 0.02 . 1 . . . . . . . . 4135 1 62 . 1 1 8 8 G H2' H 1 4.33 0.02 . 1 . . . . . . . . 4135 1 63 . 1 1 8 8 G H3' H 1 4.28 0.02 . 1 . . . . . . . . 4135 1 64 . 1 1 8 8 G H4' H 1 4.36 0.02 . 1 . . . . . . . . 4135 1 65 . 1 1 8 8 G H5' H 1 3.97 0.02 . 2 . . . . . . . . 4135 1 66 . 1 1 8 8 G P P 31 -3.72 0.08 . 1 . . . . . . . . 4135 1 67 . 1 1 9 9 G H8 H 1 7.16 0.02 . 1 . . . . . . . . 4135 1 68 . 1 1 9 9 G H1' H 1 5.74 0.02 . 1 . . . . . . . . 4135 1 69 . 1 1 9 9 G H2' H 1 3.96 0.02 . 1 . . . . . . . . 4135 1 70 . 1 1 9 9 G H3' H 1 4.12 0.02 . 1 . . . . . . . . 4135 1 71 . 1 1 9 9 G H4' H 1 4.34 0.02 . 1 . . . . . . . . 4135 1 72 . 1 1 9 9 G H5' H 1 3.93 0.02 . 2 . . . . . . . . 4135 1 73 . 1 1 9 9 G H5'' H 1 4.38 0.02 . 2 . . . . . . . . 4135 1 74 . 1 1 9 9 G P P 31 -4.06 0.08 . 1 . . . . . . . . 4135 1 stop_ save_ save_assigned_chemical_shifts_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_two _Assigned_chem_shift_list.Entry_ID 4135 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 'Assignment of non-exchangeable proton resonances at 30 degrees C' _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 . . 2 $sample_two . 4135 2 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 . 2 2 1 1 C H5 H 1 5.97 0.02 . 1 . . . . . . . . 4135 2 2 . 2 2 1 1 C H6 H 1 8.08 0.02 . 1 . . . . . . . . 4135 2 3 . 2 2 1 1 C H1' H 1 5.47 0.02 . 1 . . . . . . . . 4135 2 4 . 2 2 1 1 C H2' H 1 4.41 0.02 . 1 . . . . . . . . 4135 2 5 . 2 2 1 1 C H3' H 1 4.43 0.02 . 1 . . . . . . . . 4135 2 6 . 2 2 1 1 C H4' H 1 4.28 0.02 . 1 . . . . . . . . 4135 2 7 . 2 2 1 1 C H5' H 1 3.87 0.02 . 2 . . . . . . . . 4135 2 8 . 2 2 1 1 C H5'' H 1 4.01 0.02 . 2 . . . . . . . . 4135 2 9 . 2 2 2 2 C H5 H 1 5.57 0.02 . 1 . . . . . . . . 4135 2 10 . 2 2 2 2 C H6 H 1 7.95 0.02 . 1 . . . . . . . . 4135 2 11 . 2 2 2 2 C H1' H 1 5.55 0.02 . 1 . . . . . . . . 4135 2 12 . 2 2 2 2 C H2' H 1 4.36 0.02 . 1 . . . . . . . . 4135 2 13 . 2 2 2 2 C H3' H 1 4.54 0.02 . 1 . . . . . . . . 4135 2 14 . 2 2 2 2 C H4' H 1 4.41 0.02 . 1 . . . . . . . . 4135 2 15 . 2 2 2 2 C H5' H 1 4.08 0.02 . 2 . . . . . . . . 4135 2 16 . 2 2 2 2 C P P 31 -4.41 0.08 . 1 . . . . . . . . 4135 2 17 . 2 2 3 3 U H5 H 1 5.40 0.02 . 1 . . . . . . . . 4135 2 18 . 2 2 3 3 U H6 H 1 7.81 0.02 . 1 . . . . . . . . 4135 2 19 . 2 2 3 3 U H1' H 1 5.47 0.02 . 1 . . . . . . . . 4135 2 20 . 2 2 3 3 U H2' H 1 4.49 0.02 . 1 . . . . . . . . 4135 2 21 . 2 2 3 3 U H3' H 1 4.54 0.02 . 1 . . . . . . . . 4135 2 22 . 2 2 3 3 U H4' H 1 4.35 0.02 . 1 . . . . . . . . 4135 2 23 . 2 2 3 3 U H5' H 1 4.08 0.02 . 2 . . . . . . . . 4135 2 24 . 2 2 3 3 U H5'' H 1 4.41 0.02 . 2 . . . . . . . . 4135 2 25 . 2 2 3 3 U P P 31 -4.14 0.08 . 5 . . . . . . . . 4135 2 26 . 2 2 4 4 G H8 H 1 7.68 0.02 . 1 . . . . . . . . 4135 2 27 . 2 2 4 4 G H1' H 1 5.69 0.02 . 1 . . . . . . . . 4135 2 28 . 2 2 4 4 G H2' H 1 4.04 0.02 . 1 . . . . . . . . 4135 2 29 . 2 2 4 4 G H3' H 1 4.61 0.02 . 1 . . . . . . . . 4135 2 30 . 2 2 4 4 G H4' H 1 4.38 0.02 . 1 . . . . . . . . 4135 2 31 . 2 2 4 4 G H5' H 1 4.08 0.02 . 2 . . . . . . . . 4135 2 32 . 2 2 4 4 G P P 31 -3.91 0.08 . 5 . . . . . . . . 4135 2 33 . 2 2 5 5 C H5 H 1 5.00 0.02 . 1 . . . . . . . . 4135 2 34 . 2 2 5 5 C H6 H 1 7.47 0.02 . 1 . . . . . . . . 4135 2 35 . 2 2 5 5 C H1' H 1 5.59 0.02 . 1 . . . . . . . . 4135 2 36 . 2 2 5 5 C H2' H 1 4.48 0.02 . 1 . . . . . . . . 4135 2 37 . 2 2 5 5 C H3' H 1 4.30 0.02 . 1 . . . . . . . . 4135 2 38 . 2 2 5 5 C H4' H 1 4.28 0.02 . 1 . . . . . . . . 4135 2 39 . 2 2 5 5 C H5' H 1 4.42 0.02 . 2 . . . . . . . . 4135 2 40 . 2 2 5 5 C P P 31 -4.20 0.08 . 1 . . . . . . . . 4135 2 41 . 2 2 6 6 G H8 H 1 7.35 0.02 . 1 . . . . . . . . 4135 2 42 . 2 2 6 6 G H1' H 1 5.59 0.02 . 1 . . . . . . . . 4135 2 43 . 2 2 6 6 G H2' H 1 4.49 0.02 . 1 . . . . . . . . 4135 2 44 . 2 2 6 6 G H3' H 1 4.29 0.02 . 1 . . . . . . . . 4135 2 45 . 2 2 6 6 G H4' H 1 4.39 0.02 . 1 . . . . . . . . 4135 2 46 . 2 2 6 6 G H5' H 1 4.02 0.02 . 2 . . . . . . . . 4135 2 47 . 2 2 6 6 G H5'' H 1 4.24 0.02 . 2 . . . . . . . . 4135 2 48 . 2 2 6 6 G P P 31 -3.50 0.08 . 5 . . . . . . . . 4135 2 49 . 2 2 7 7 U H5 H 1 4.98 0.02 . 1 . . . . . . . . 4135 2 50 . 2 2 7 7 U H6 H 1 7.79 0.02 . 1 . . . . . . . . 4135 2 51 . 2 2 7 7 U H1' H 1 5.48 0.02 . 1 . . . . . . . . 4135 2 52 . 2 2 7 7 U H2' H 1 4.42 0.02 . 1 . . . . . . . . 4135 2 53 . 2 2 7 7 U H3' H 1 4.44 0.02 . 1 . . . . . . . . 4135 2 54 . 2 2 7 7 U H4' H 1 4.36 0.02 . 1 . . . . . . . . 4135 2 55 . 2 2 7 7 U H5' H 1 4.02 0.02 . 2 . . . . . . . . 4135 2 56 . 2 2 7 7 U P P 31 -4.81 0.08 . 5 . . . . . . . . 4135 2 57 . 2 2 8 8 C H5 H 1 5.57 0.02 . 1 . . . . . . . . 4135 2 58 . 2 2 8 8 C H6 H 1 7.73 0.02 . 1 . . . . . . . . 4135 2 59 . 2 2 8 8 C H1' H 1 5.54 0.02 . 1 . . . . . . . . 4135 2 60 . 2 2 8 8 C H2' H 1 4.26 0.02 . 1 . . . . . . . . 4135 2 61 . 2 2 8 8 C H3' H 1 4.42 0.02 . 1 . . . . . . . . 4135 2 62 . 2 2 8 8 C H4' H 1 4.34 0.02 . 1 . . . . . . . . 4135 2 63 . 2 2 8 8 C H5' H 1 4.02 0.02 . 2 . . . . . . . . 4135 2 64 . 2 2 8 8 C P P 31 -4.09 0.08 . 1 . . . . . . . . 4135 2 65 . 2 2 9 9 G H8 H 1 7.57 0.02 . 1 . . . . . . . . 4135 2 66 . 2 2 9 9 G H1' H 1 5.73 0.02 . 1 . . . . . . . . 4135 2 67 . 2 2 9 9 G H2' H 1 4.03 0.02 . 1 . . . . . . . . 4135 2 68 . 2 2 9 9 G H3' H 1 4.22 0.02 . 1 . . . . . . . . 4135 2 69 . 2 2 9 9 G H4' H 1 4.15 0.02 . 1 . . . . . . . . 4135 2 70 . 2 2 9 9 G H5' H 1 3.98 0.02 . 2 . . . . . . . . 4135 2 71 . 2 2 9 9 G H5'' H 1 4.38 0.02 . 2 . . . . . . . . 4135 2 72 . 2 2 9 9 G P P 31 -3.97 0.08 . 1 . . . . . . . . 4135 2 stop_ save_ save_assigned_chemical_shifts_three _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_three _Assigned_chem_shift_list.Entry_ID 4135 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_two _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 'Assignment of exchangeable and other proton resonances at 0 degrees C' _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 $sample_one . 4135 3 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 C H41 H 1 8.23 0.02 . 1 . . . . . . . . 4135 3 2 . 1 1 1 1 C H42 H 1 6.99 0.02 . 1 . . . . . . . . 4135 3 3 . 1 1 2 2 G H1 H 1 12.43 0.02 . 1 . . . . . . . . 4135 3 4 . 1 1 3 3 A H61 H 1 8.33 0.02 . 1 . . . . . . . . 4135 3 5 . 1 1 3 3 A H62 H 1 6.66 0.02 . 1 . . . . . . . . 4135 3 6 . 1 1 4 4 C H41 H 1 8.34 0.02 . 1 . . . . . . . . 4135 3 7 . 1 1 4 4 C H42 H 1 7.04 0.02 . 1 . . . . . . . . 4135 3 8 . 1 1 4 4 C HO2' H 1 6.28 0.02 . 1 . . . . . . . . 4135 3 9 . 1 1 6 6 C H41 H 1 8.35 0.02 . 1 . . . . . . . . 4135 3 10 . 1 1 6 6 C H42 H 1 7.18 0.02 . 1 . . . . . . . . 4135 3 11 . 1 1 7 7 A H61 H 1 7.90 0.02 . 1 . . . . . . . . 4135 3 12 . 1 1 7 7 A H62 H 1 6.26 0.02 . 1 . . . . . . . . 4135 3 13 . 1 1 8 8 G H1 H 1 13.15 0.02 . 1 . . . . . . . . 4135 3 14 . 1 1 8 8 G H21 H 1 8.41 0.02 . 1 . . . . . . . . 4135 3 15 . 1 1 8 8 G H22 H 1 6.03 0.02 . 1 . . . . . . . . 4135 3 16 . 1 1 9 9 G H1 H 1 13.31 0.02 . 1 . . . . . . . . 4135 3 stop_ save_ save_assigned_chemical_shifts_four _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_four _Assigned_chem_shift_list.Entry_ID 4135 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_two _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 'Assignment of exchangeable and other proton resonances at 0 degrees C' _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 . . 2 $sample_two . 4135 4 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 . 2 2 1 1 C H41 H 1 8.43 0.02 . 1 . . . . . . . . 4135 4 2 . 2 2 1 1 C H42 H 1 7.18 0.02 . 1 . . . . . . . . 4135 4 3 . 2 2 2 2 C H41 H 1 8.51 0.02 . 1 . . . . . . . . 4135 4 4 . 2 2 2 2 C H42 H 1 7.04 0.02 . 1 . . . . . . . . 4135 4 5 . 2 2 3 3 U H3 H 1 13.51 0.02 . 1 . . . . . . . . 4135 4 6 . 2 2 4 4 G H1 H 1 12.35 0.02 . 1 . . . . . . . . 4135 4 7 . 2 2 4 4 G HO2' H 1 6.45 0.02 . 1 . . . . . . . . 4135 4 8 . 2 2 5 5 C H41 H 1 6.51 0.02 . 2 . . . . . . . . 4135 4 9 . 2 2 5 5 C H42 H 1 6.11 0.02 . 2 . . . . . . . . 4135 4 10 . 2 2 5 5 C N4 N 15 96.00 1.2 . 1 . . . . . . . . 4135 4 11 . 2 2 6 6 G H1 H 1 13.21 0.02 . 1 . . . . . . . . 4135 4 12 . 2 2 6 6 G H21 H 1 8.31 0.02 . 1 . . . . . . . . 4135 4 13 . 2 2 6 6 G H22 H 1 6.23 0.02 . 1 . . . . . . . . 4135 4 14 . 2 2 7 7 U H3 H 1 14.56 0.02 . 1 . . . . . . . . 4135 4 15 . 2 2 8 8 C H41 H 1 8.34 0.02 . 1 . . . . . . . . 4135 4 16 . 2 2 8 8 C H42 H 1 6.93 0.02 . 1 . . . . . . . . 4135 4 17 . 2 2 8 8 C HO2' H 1 6.78 0.02 . 1 . . . . . . . . 4135 4 18 . 2 2 9 9 G H1 H 1 12.81 0.02 . 1 . . . . . . . . 4135 4 stop_ save_