data_31176
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 31176
_Entry.Title
;
Major Conformation of the Internal Loop 5'GGAGUC/3'CUGAGG
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2024-05-22
_Entry.Accession_date 2024-05-22
_Entry.Last_release_date 2024-06-24
_Entry.Original_release_date 2024-06-24
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.14.0
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype 'SOLUTION NMR'
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 S. Kennedy S. D. . . 31176
2 D. Mathews D. H. . . 31176
3 O. Akinyemi O. . . . 31176
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'AG imino pairs' . 31176
'GU wobble pairs' . 31176
RNA . 31176
'internal loop' . 31176
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 31176
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 22 31176
'1H chemical shifts' 96 31176
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2025-03-26 . original BMRB . 31176
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 9BXE 'BMRB Entry Tracking System' 31176
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 31176
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID .
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
NMR and molecular dynamics demonstrate the RNA internal loop GAGU is dynamic and adjacent base pairs determine conformational preference
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev .
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD 0353
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first .
_Citation.Page_last .
_Citation.Year .
_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 O. Akinyemi O. . . . 31176 1
2 S. Kennedy S. D. . . 31176 1
3 D. Mathews D. H. . . 31176 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 31176
_Assembly.ID 1
_Assembly.Name "RNA (5'-R(*GP*AP*GP*GP*AP*GP*UP*CP*UP*CP*A)-3')"
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 unit_1 1 $entity_1 A A yes . . . . . . 31176 1
2 unit_2 1 $entity_1 B B yes . . . . . . 31176 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 31176
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polyribonucleotide
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A,B
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
GAGGAGUCUCA
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer no
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 11
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method syn
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 3546.178
_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 . 31176 1
2 . A . 31176 1
3 . G . 31176 1
4 . G . 31176 1
5 . A . 31176 1
6 . G . 31176 1
7 . U . 31176 1
8 . C . 31176 1
9 . U . 31176 1
10 . C . 31176 1
11 . A . 31176 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 31176 1
. A 2 2 31176 1
. G 3 3 31176 1
. G 4 4 31176 1
. A 5 5 31176 1
. G 6 6 31176 1
. U 7 7 31176 1
. C 8 8 31176 1
. U 9 9 31176 1
. C 10 10 31176 1
. A 11 11 31176 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 31176
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 31176 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 31176
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31176 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 31176
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details "2.0 mM NA 5'-GAGGAGUCUCA-3', 70 mM NaCl, 30 mM NaH2PO4/Na2HPO4, 0.1 mM EDTA, 95% H2O/5% D2O"
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '95% H2O/5% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 5'-GAGGAGUCUCA-3' 'natural abundance' . . 1 $entity_1 . . 2.0 . . mM 0.2 . . . 31176 1
2 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 31176 1
3 NaH2PO4/Na2HPO4 'natural abundance' . . . . . . 30 . . mM . . . . 31176 1
4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 31176 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 31176
_Sample_condition_list.ID 1
_Sample_condition_list.Name .
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 100 . mM 31176 1
pH 6.1 . pH 31176 1
pressure 1 . atm 31176 1
temperature 274 . K 31176 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 31176
_Software.ID 1
_Software.Type .
_Software.Name VNMR
_Software.Version 6.1C
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Varian . . 31176 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 31176 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 31176
_Software.ID 2
_Software.Type .
_Software.Name NMRPipe
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 31176 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
processing . 31176 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 31176
_Software.ID 3
_Software.Type .
_Software.Name NMRFAM-SPARKY
_Software.Version 1.2
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Lee, Tonelli, Markley' . . 31176 3
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 31176 3
'peak picking' . 31176 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID 31176
_Software.ID 4
_Software.Type .
_Software.Name Amber
_Software.Version v16
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . 31176 4
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
refinement . 31176 4
'structure calculation' . 31176 4
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 31176
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model 'UNITY INOVA'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 31176
_NMR_spectrometer_list.ID 1
_NMR_spectrometer_list.Name .
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer_1 Varian 'UNITY INOVA' . 600 . . . 31176 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 31176
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NUS_flag
_Experiment.Interleaved_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Details
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31176 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31176 1
3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31176 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 31176
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name .
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31176 1
H 1 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 1.0 . . . . . 31176 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 31176
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-1H NOESY' . . . 31176 1
2 '2D 1H-1H TOCSY' . . . 31176 1
3 '2D 1H-13C HSQC' . . . 31176 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 . 1 1 1 G H1 H 1 11.81 0.01 . 1 . . . . A 1 G H1 . 31176 1
2 . 1 . 1 1 1 G H1' H 1 5.812 0.01 . 1 . . . . A 1 G H1' . 31176 1
3 . 1 . 1 1 1 G H2' H 1 4.783 0.01 . 1 . . . . A 1 G H2' . 31176 1
4 . 1 . 1 1 1 G H3' H 1 4.58 0.01 . 1 . . . . A 1 G H3' . 31176 1
5 . 1 . 1 1 1 G H4' H 1 4.393 0.01 . 1 . . . . A 1 G H4' . 31176 1
6 . 1 . 1 1 1 G H5' H 1 4.072 0.01 . 2 . . . . A 1 G H5' . 31176 1
7 . 1 . 1 1 1 G H5'' H 1 3.921 0.01 . 2 . . . . A 1 G H5'' . 31176 1
8 . 1 . 1 1 1 G H8 H 1 8.072 0.01 . 1 . . . . A 1 G H8 . 31176 1
9 . 1 . 1 1 1 G H21 H 1 6.116 0.01 . 1 . . . . A 1 G H21 . 31176 1
10 . 1 . 1 1 1 G H22 H 1 7.71 0.01 . 1 . . . . A 1 G H22 . 31176 1
11 . 1 . 1 1 1 G C2' C 13 75.24 0.03 . 1 . . . . A 1 G C2' . 31176 1
12 . 1 . 1 1 1 G C4' C 13 84.56 0.03 . 1 . . . . A 1 G C4' . 31176 1
13 . 1 . 1 1 1 G C5' C 13 62.5 0.03 . 1 . . . . A 1 G C5' . 31176 1
14 . 1 . 1 2 2 A H1' H 1 5.96 0.01 . 1 . . . . A 2 A H1' . 31176 1
15 . 1 . 1 2 2 A H2 H 1 7.426 0.01 . 1 . . . . A 2 A H2 . 31176 1
16 . 1 . 1 2 2 A H2' H 1 4.814 0.01 . 1 . . . . A 2 A H2' . 31176 1
17 . 1 . 1 2 2 A H3' H 1 4.708 0.01 . 1 . . . . A 2 A H3' . 31176 1
18 . 1 . 1 2 2 A H4' H 1 4.487 0.01 . 1 . . . . A 2 A H4' . 31176 1
19 . 1 . 1 2 2 A H5' H 1 4.597 0.01 . 2 . . . . A 2 A H5' . 31176 1
20 . 1 . 1 2 2 A H5'' H 1 4.16 0.01 . 2 . . . . A 2 A H5'' . 31176 1
21 . 1 . 1 2 2 A H8 H 1 7.945 0.01 . 1 . . . . A 2 A H8 . 31176 1
22 . 1 . 1 2 2 A H61 H 1 7.756 0.01 . 1 . . . . A 2 A H61 . 31176 1
23 . 1 . 1 2 2 A H62 H 1 6.322 0.01 . 1 . . . . A 2 A H62 . 31176 1
24 . 1 . 1 2 2 A C2' C 13 75.78 0.03 . 1 . . . . A 2 A C2' . 31176 1
25 . 1 . 1 2 2 A C3' C 13 72.61 0.03 . 1 . . . . A 2 A C3' . 31176 1
26 . 1 . 1 2 2 A C5' C 13 64.8 0.03 . 1 . . . . A 2 A C5' . 31176 1
27 . 1 . 1 3 3 G H1 H 1 13.02 0.01 . 1 . . . . A 3 G H1 . 31176 1
28 . 1 . 1 3 3 G H1' H 1 5.463 0.01 . 1 . . . . A 3 G H1' . 31176 1
29 . 1 . 1 3 3 G H2' H 1 4.319 0.01 . 1 . . . . A 3 G H2' . 31176 1
30 . 1 . 1 3 3 G H3' H 1 4.275 0.01 . 1 . . . . A 3 G H3' . 31176 1
31 . 1 . 1 3 3 G H4' H 1 4.435 0.01 . 1 . . . . A 3 G H4' . 31176 1
32 . 1 . 1 3 3 G H5' H 1 4.355 0.01 . 2 . . . . A 3 G H5' . 31176 1
33 . 1 . 1 3 3 G H5'' H 1 3.987 0.01 . 2 . . . . A 3 G H5'' . 31176 1
34 . 1 . 1 3 3 G H8 H 1 7.012 0.01 . 1 . . . . A 3 G H8 . 31176 1
35 . 1 . 1 3 3 G H21 H 1 5.792 0.01 . 1 . . . . A 3 G H21 . 31176 1
36 . 1 . 1 3 3 G H22 H 1 7.566 0.01 . 1 . . . . A 3 G H22 . 31176 1
37 . 1 . 1 3 3 G C2' C 13 75.56 0.03 . 1 . . . . A 3 G C2' . 31176 1
38 . 1 . 1 3 3 G C3' C 13 73.23 0.03 . 1 . . . . A 3 G C3' . 31176 1
39 . 1 . 1 3 3 G C5' C 13 66.53 0.03 . 1 . . . . A 3 G C5' . 31176 1
40 . 1 . 1 4 4 G H1 H 1 10.14 0.01 . 1 . . . . A 4 G H1 . 31176 1
41 . 1 . 1 4 4 G H1' H 1 5.602 0.01 . 1 . . . . A 4 G H1' . 31176 1
42 . 1 . 1 4 4 G H2' H 1 4.267 0.01 . 1 . . . . A 4 G H2' . 31176 1
43 . 1 . 1 4 4 G H3' H 1 4.583 0.01 . 1 . . . . A 4 G H3' . 31176 1
44 . 1 . 1 4 4 G H4' H 1 4.355 0.01 . 1 . . . . A 4 G H4' . 31176 1
45 . 1 . 1 4 4 G H5' H 1 4.502 0.01 . 2 . . . . A 4 G H5' . 31176 1
46 . 1 . 1 4 4 G H5'' H 1 4.02 0.01 . 2 . . . . A 4 G H5'' . 31176 1
47 . 1 . 1 4 4 G H8 H 1 7.154 0.01 . 1 . . . . A 4 G H8 . 31176 1
48 . 1 . 1 4 4 G H21 H 1 6.211 0.02 . 1 . . . . A 4 G H21 . 31176 1
49 . 1 . 1 4 4 G H22 H 1 6.211 0.02 . 1 . . . . A 4 G H22 . 31176 1
50 . 1 . 1 4 4 G C2' C 13 75.43 0.02 . 1 . . . . A 4 G C2' . 31176 1
51 . 1 . 1 5 5 A H1' H 1 6.01 0.01 . 1 . . . . A 5 A H1' . 31176 1
52 . 1 . 1 5 5 A H2 H 1 7.885 0.01 . 1 . . . . A 5 A H2 . 31176 1
53 . 1 . 1 5 5 A H2' H 1 4.776 0.01 . 1 . . . . A 5 A H2' . 31176 1
54 . 1 . 1 5 5 A H3' H 1 4.781 0.01 . 1 . . . . A 5 A H3' . 31176 1
55 . 1 . 1 5 5 A H4' H 1 4.426 0.01 . 1 . . . . A 5 A H4' . 31176 1
56 . 1 . 1 5 5 A H8 H 1 8.162 0.01 . 1 . . . . A 5 A H8 . 31176 1
57 . 1 . 1 5 5 A H61 H 1 7.647 0.02 . 2 . . . . A 5 A H61 . 31176 1
58 . 1 . 1 5 5 A H62 H 1 7.647 0.02 . 2 . . . . A 5 A H62 . 31176 1
59 . 1 . 1 5 5 A C2' C 13 76.4 0.03 . 1 . . . . A 5 A C2' . 31176 1
60 . 1 . 1 6 6 G H1 H 1 13.06 0.01 . 1 . . . . A 6 G H1 . 31176 1
61 . 1 . 1 6 6 G H1' H 1 5.478 0.01 . 1 . . . . A 6 G H1' . 31176 1
62 . 1 . 1 6 6 G H2' H 1 4.56 0.01 . 1 . . . . A 6 G H2' . 31176 1
63 . 1 . 1 6 6 G H3' H 1 3.963 0.01 . 1 . . . . A 6 G H3' . 31176 1
64 . 1 . 1 6 6 G H4' H 1 4.488 0.01 . 1 . . . . A 6 G H4' . 31176 1
65 . 1 . 1 6 6 G H5' H 1 4.215 0.01 . 2 . . . . A 6 G H5' . 31176 1
66 . 1 . 1 6 6 G H5'' H 1 4.008 0.01 . 2 . . . . A 6 G H5'' . 31176 1
67 . 1 . 1 6 6 G H8 H 1 7.073 0.01 . 1 . . . . A 6 G H8 . 31176 1
68 . 1 . 1 6 6 G H21 H 1 6.063 0.02 . 1 . . . . A 6 G H21 . 31176 1
69 . 1 . 1 6 6 G H22 H 1 6.063 0.02 . 1 . . . . A 6 G H22 . 31176 1
70 . 1 . 1 6 6 G C2' C 13 75.42 0.03 . 1 . . . . A 6 G C2' . 31176 1
71 . 1 . 1 6 6 G C3' C 13 74.06 0.03 . 1 . . . . A 6 G C3' . 31176 1
72 . 1 . 1 7 7 U H1' H 1 5.565 0.01 . 1 . . . . A 7 U H1' . 31176 1
73 . 1 . 1 7 7 U H2' H 1 3.993 0.01 . 1 . . . . A 7 U H2' . 31176 1
74 . 1 . 1 7 7 U H3 H 1 12.32 0.01 . 1 . . . . A 7 U H3 . 31176 1
75 . 1 . 1 7 7 U H3' H 1 4.489 0.01 . 1 . . . . A 7 U H3' . 31176 1
76 . 1 . 1 7 7 U H4' H 1 4.361 0.01 . 1 . . . . A 7 U H4' . 31176 1
77 . 1 . 1 7 7 U H5 H 1 5.182 0.01 . 1 . . . . A 7 U H5 . 31176 1
78 . 1 . 1 7 7 U H6 H 1 7.599 0.01 . 1 . . . . A 7 U H6 . 31176 1
79 . 1 . 1 7 7 U C2' C 13 75.48 0.03 . 1 . . . . A 7 U C2' . 31176 1
80 . 1 . 1 8 8 C H1' H 1 5.485 0.01 . 1 . . . . A 8 C H1' . 31176 1
81 . 1 . 1 8 8 C H2' H 1 4.122 0.01 . 1 . . . . A 8 C H2' . 31176 1
82 . 1 . 1 8 8 C H3' H 1 4.487 0.01 . 1 . . . . A 8 C H3' . 31176 1
83 . 1 . 1 8 8 C H4' H 1 4.315 0.01 . 1 . . . . A 8 C H4' . 31176 1
84 . 1 . 1 8 8 C H5 H 1 5.572 0.01 . 1 . . . . A 8 C H5 . 31176 1
85 . 1 . 1 8 8 C H6 H 1 8.029 0.01 . 1 . . . . A 8 C H6 . 31176 1
86 . 1 . 1 8 8 C H41 H 1 8.335 0.01 . 1 . . . . A 8 C H41 . 31176 1
87 . 1 . 1 8 8 C H42 H 1 7.07 0.01 . 1 . . . . A 8 C H42 . 31176 1
88 . 1 . 1 8 8 C C2' C 13 75.54 0.03 . 1 . . . . A 8 C C2' . 31176 1
89 . 1 . 1 9 9 U H1' H 1 5.383 0.01 . 1 . . . . A 9 U H1' . 31176 1
90 . 1 . 1 9 9 U H2' H 1 4.415 0.01 . 1 . . . . A 9 U H2' . 31176 1
91 . 1 . 1 9 9 U H3 H 1 13.91 0.01 . 1 . . . . A 9 U H3 . 31176 1
92 . 1 . 1 9 9 U H3' H 1 4.417 0.01 . 1 . . . . A 9 U H3' . 31176 1
93 . 1 . 1 9 9 U H4' H 1 4.34 0.01 . 1 . . . . A 9 U H4' . 31176 1
94 . 1 . 1 9 9 U H5 H 1 5.321 0.01 . 1 . . . . A 9 U H5 . 31176 1
95 . 1 . 1 9 9 U H6 H 1 7.809 0.01 . 1 . . . . A 9 U H6 . 31176 1
96 . 1 . 1 9 9 U C2' C 13 75.12 0.03 . 1 . . . . A 9 U C2' . 31176 1
97 . 1 . 1 9 9 U C3' C 13 72.01 0.03 . 1 . . . . A 9 U C3' . 31176 1
98 . 1 . 1 10 10 C H1' H 1 5.481 0.01 . 1 . . . . A 10 C H1' . 31176 1
99 . 1 . 1 10 10 C H2' H 1 4.329 0.01 . 1 . . . . A 10 C H2' . 31176 1
100 . 1 . 1 10 10 C H3' H 1 4.418 0.01 . 1 . . . . A 10 C H3' . 31176 1
101 . 1 . 1 10 10 C H4' H 1 4.345 0.01 . 1 . . . . A 10 C H4' . 31176 1
102 . 1 . 1 10 10 C H5 H 1 5.534 0.01 . 1 . . . . A 10 C H5 . 31176 1
103 . 1 . 1 10 10 C H6 H 1 7.736 0.01 . 1 . . . . A 10 C H6 . 31176 1
104 . 1 . 1 10 10 C H41 H 1 8.024 0.01 . 1 . . . . A 10 C H41 . 31176 1
105 . 1 . 1 10 10 C H42 H 1 6.978 0.01 . 1 . . . . A 10 C H42 . 31176 1
106 . 1 . 1 10 10 C C2' C 13 75.54 0.03 . 1 . . . . A 10 C C2' . 31176 1
107 . 1 . 1 10 10 C C3' C 13 72.02 0.03 . 1 . . . . A 10 C C3' . 31176 1
108 . 1 . 1 11 11 A H1' H 1 5.844 0.01 . 1 . . . . A 11 A H1' . 31176 1
109 . 1 . 1 11 11 A H2 H 1 7.123 0.01 . 1 . . . . A 11 A H2 . 31176 1
110 . 1 . 1 11 11 A H2' H 1 3.946 0.01 . 1 . . . . A 11 A H2' . 31176 1
111 . 1 . 1 11 11 A H3' H 1 4.223 0.01 . 1 . . . . A 11 A H3' . 31176 1
112 . 1 . 1 11 11 A H4' H 1 4.152 0.01 . 1 . . . . A 11 A H4' . 31176 1
113 . 1 . 1 11 11 A H8 H 1 7.918 0.01 . 1 . . . . A 11 A H8 . 31176 1
114 . 1 . 1 11 11 A H61 H 1 6.504 0.02 . 1 . . . . A 11 A H61 . 31176 1
115 . 1 . 1 11 11 A H62 H 1 6.504 0.02 . 1 . . . . A 11 A H62 . 31176 1
116 . 1 . 1 11 11 A C2' C 13 77.8 0.03 . 1 . . . . A 11 A C2' . 31176 1
117 . 1 . 1 11 11 A C3' C 13 69.97 0.03 . 1 . . . . A 11 A C3' . 31176 1
118 . 1 . 1 11 11 A C4' C 13 83.62 0.03 . 1 . . . . A 11 A C4' . 31176 1
stop_
save_