data_16953
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 16953
_Entry.Title
;
The Structure of RNA Internal Loops with Tandem AG Pairs: 5'UAGG/3'GGAU
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2010-05-25
_Entry.Accession_date 2010-05-25
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.9.13
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_Entry.Details 'Tandem AG pairs with UG closing pairs: r(GGUAGGCCA)2'
_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 Nicholas Hammond . B. . 16953
2 Scott Kennedy . D. . 16953
3 Douglas Turner . H. . 16953
stop_
loop_
_SG_project.SG_project_ID
_SG_project.Project_name
_SG_project.Full_name_of_center
_SG_project.Initial_of_center
_SG_project.Entry_ID
. 'not applicable' 'not applicable' . 16953
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'dual syn GG pair' . 16953
'extrahelical U' . 16953
'imino AG pair' . 16953
'tandem AG pairs' . 16953
thermodynamics . 16953
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 16953
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 19 16953
'1H chemical shifts' 81 16953
'31P chemical shifts' 8 16953
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
2 . . 2010-07-09 2010-05-25 update BMRB 'complete entry citation' 16953
1 . . 2010-07-02 2010-05-25 original author 'original release' 16953
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 16950 GACAAGUGUCA 16953
BMRB 16951 GACGAGCGUCA 16953
BMRB 16952 GACUAGAGUCA 16953
PDB 2KY2 'BMRB Entry Tracking System' 16953
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 16953
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 20481618
_Citation.Full_citation .
_Citation.Title 'RNA internal loops with tandem AG pairs: the structure of the 5'GAGU/3'UGAG loop can be dramatically different from others, including 5'AAGU/3'UGAA.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Biochemistry
_Citation.Journal_name_full Biochemistry
_Citation.Journal_volume 49
_Citation.Journal_issue 27
_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 5817
_Citation.Page_last 5827
_Citation.Year 2010
_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 Nicholas Hammond . B. . 16953 1
2 Blanton Tolbert . S. . 16953 1
3 Ryszard Kierzek . . . 16953 1
4 Douglas Turner . H. . 16953 1
5 Scott Kennedy . D. . 16953 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 16953
_Assembly.ID 1
_Assembly.Name 5'-R(*GP*AP*CP*AP*AP*GP*UP*GP*UP*CP*A)-3'
_Assembly.BMRB_code .
_Assembly.Number_of_components 2
_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 'RNA (5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3')_1' 1 $RNA_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3') A . yes native no no . . . 16953 1
2 'RNA (5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3')_2' 1 $RNA_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3') B . yes native no no . . . 16953 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_RNA_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3')
_Entity.Sf_category entity
_Entity.Sf_framecode RNA_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3')
_Entity.Entry_ID 16953
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name RNA_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3')
_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 GGUAGGCCA
_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 9
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method syn
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 3530.203
_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 . 16953 1
2 . G . 16953 1
3 . U . 16953 1
4 . A . 16953 1
5 . G . 16953 1
6 . G . 16953 1
7 . C . 16953 1
8 . C . 16953 1
9 . A . 16953 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 16953 1
. G 2 2 16953 1
. U 3 3 16953 1
. A 4 4 16953 1
. G 5 5 16953 1
. G 6 6 16953 1
. C 7 7 16953 1
. C 8 8 16953 1
. A 9 9 16953 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 16953
_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_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16953 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 16953
_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_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3') . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . Dharmacon . . 16953 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 16953
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'RNA (5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3')' 'natural abundance' . . 1 $RNA_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3') . . 1 . . mM . . . . 16953 1
2 'sodium chloride' 'natural abundance' . . . . . . 80 . . mM . . . . 16953 1
3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16953 1
4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 16953 1
5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16953 1
6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16953 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 16953
_Sample.ID 2
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '100% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'RNA (5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3')' 'natural abundance' . . 1 $RNA_(5'-R(*GP*GP*UP*AP*GP*GP*CP*CP*A)-3') . . 1 . . mM . . . . 16953 2
2 'sodium chloride' 'natural abundance' . . . . . . 80 . . mM . . . . 16953 2
3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16953 2
4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 16953 2
5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16953 2
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 16953
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 0.1 . M 16953 1
pH 6.1 . pH 16953 1
pressure 1 . atm 16953 1
temperature 274 . K 16953 1
stop_
save_
############################
# Computer software used #
############################
save_SPARKY
_Software.Sf_category software
_Software.Sf_framecode SPARKY
_Software.Entry_ID 16953
_Software.ID 1
_Software.Name SPARKY
_Software.Version 3.12
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Goddard . . 16953 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 16953 1
'data analysis' 16953 1
stop_
save_
save_VNMR
_Software.Sf_category software
_Software.Sf_framecode VNMR
_Software.Entry_ID 16953
_Software.ID 2
_Software.Name VNMR
_Software.Version 6.1C
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Varian . . 16953 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 16953 2
stop_
save_
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 16953
_Software.ID 3
_Software.Name CNS
_Software.Version 1.2
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16953 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 16953 3
stop_
save_
save_AMBER
_Software.Sf_category software
_Software.Sf_framecode AMBER
_Software.Entry_ID 16953
_Software.ID 4
_Software.Name AMBER
_Software.Version 9
_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 Kollm' . . 16953 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 16953 4
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 16953
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model INOVA
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 16953
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model INOVA
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 16953
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 Varian INOVA . 600 . . . 16953 1
2 spectrometer_2 Varian INOVA . 500 . . . 16953 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 16953
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16953 1
2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16953 1
3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16953 1
4 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16953 1
5 '2D 1H-31P HETCOR' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16953 1
6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16953 1
7 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16953 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference_1
_Chem_shift_reference.Entry_ID 16953
_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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16953 1
H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16953 1
P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 16953 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 16953
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-1H NOESY' . . . 16953 1
2 '2D 1H-13C HSQC' . . . 16953 1
3 '2D 1H-1H TOCSY' . . . 16953 1
4 '2D DQF-COSY' . . . 16953 1
5 '2D 1H-31P HETCOR' . . . 16953 1
6 '2D 1H-1H NOESY' . . . 16953 1
7 '2D 1H-13C HSQC' . . . 16953 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $SPARKY . . 16953 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 12.330 0.003 . 1 . . . . 1 G H1 . 16953 1
2 . 1 1 1 1 G H1' H 1 5.922 0.001 . . . . . . 1 G H1' . 16953 1
3 . 1 1 1 1 G H2' H 1 4.938 0.002 . . . . . . 1 G H2' . 16953 1
4 . 1 1 1 1 G H3' H 1 4.551 0.003 . . . . . . 1 G H3' . 16953 1
5 . 1 1 1 1 G H4' H 1 4.448 0.003 . . . . . . 1 G H4' . 16953 1
6 . 1 1 1 1 G H5' H 1 4.123 0.002 . . . . . . 1 G H5' . 16953 1
7 . 1 1 1 1 G H5'' H 1 3.971 0.002 . 2 . . . . 1 G H5'' . 16953 1
8 . 1 1 1 1 G H8 H 1 8.136 0.001 . 1 . . . . 1 G H8 . 16953 1
9 . 1 1 1 1 G H21 H 1 8.146 0.002 . 2 . . . . 1 G H21 . 16953 1
10 . 1 1 1 1 G H22 H 1 6.333 0.001 . 2 . . . . 1 G H22 . 16953 1
11 . 1 1 1 1 G C1' C 13 93.347 0.000 . . . . . . 1 G C1' . 16953 1
12 . 1 1 1 1 G C2' C 13 75.376 0.000 . . . . . . 1 G C2' . 16953 1
13 . 1 1 1 1 G C4' C 13 84.624 0.000 . . . . . . 1 G C4' . 16953 1
14 . 1 1 1 1 G C8 C 13 138.661 0.000 . 1 . . . . 1 G C8 . 16953 1
15 . 1 1 2 2 G H1 H 1 13.420 0.004 . 1 . . . . 2 G H1 . 16953 1
16 . 1 1 2 2 G H1' H 1 5.819 0.003 . . . . . . 2 G H1' . 16953 1
17 . 1 1 2 2 G H2' H 1 4.552 0.001 . . . . . . 2 G H2' . 16953 1
18 . 1 1 2 2 G H3' H 1 4.506 0.001 . . . . . . 2 G H3' . 16953 1
19 . 1 1 2 2 G H4' H 1 4.505 0.002 . . . . . . 2 G H4' . 16953 1
20 . 1 1 2 2 G H5' H 1 4.582 0.002 . . . . . . 2 G H5' . 16953 1
21 . 1 1 2 2 G H5'' H 1 4.132 0.002 . 2 . . . . 2 G H5'' . 16953 1
22 . 1 1 2 2 G H8 H 1 7.391 0.002 . 1 . . . . 2 G H8 . 16953 1
23 . 1 1 2 2 G H21 H 1 8.366 0.004 . 2 . . . . 2 G H21 . 16953 1
24 . 1 1 2 2 G H22 H 1 6.088 0.002 . 2 . . . . 2 G H22 . 16953 1
25 . 1 1 2 2 G C1' C 13 92.962 0.000 . . . . . . 2 G C1' . 16953 1
26 . 1 1 2 2 G C4' C 13 82.236 0.000 . . . . . . 2 G C4' . 16953 1
27 . 1 1 2 2 G C8 C 13 136.125 0.000 . 1 . . . . 2 G C8 . 16953 1
28 . 1 1 2 2 G P P 31 -3.795 0.000 . 1 . . . . 2 G P . 16953 1
29 . 1 1 3 3 U H1' H 1 5.475 0.004 . . . . . . 3 U H1' . 16953 1
30 . 1 1 3 3 U H2' H 1 3.778 0.003 . . . . . . 3 U H2' . 16953 1
31 . 1 1 3 3 U H3 H 1 11.991 0.005 . 1 . . . . 3 U H3 . 16953 1
32 . 1 1 3 3 U H3' H 1 4.690 0.001 . . . . . . 3 U H3' . 16953 1
33 . 1 1 3 3 U H4' H 1 4.353 0.004 . . . . . . 3 U H4' . 16953 1
34 . 1 1 3 3 U H5 H 1 5.522 0.006 . 1 . . . . 3 U H5 . 16953 1
35 . 1 1 3 3 U H5' H 1 4.524 0.016 . . . . . . 3 U H5' . 16953 1
36 . 1 1 3 3 U H5'' H 1 4.085 0.000 . 2 . . . . 3 U H5'' . 16953 1
37 . 1 1 3 3 U H6 H 1 7.632 0.001 . 1 . . . . 3 U H6 . 16953 1
38 . 1 1 3 3 U C1' C 13 93.476 0.000 . . . . . . 3 U C1' . 16953 1
39 . 1 1 3 3 U C5 C 13 104.489 0.000 . 1 . . . . 3 U C5 . 16953 1
40 . 1 1 3 3 U P P 31 -4.234 0.000 . 1 . . . . 3 U P . 16953 1
41 . 1 1 4 4 A H1' H 1 6.035 0.007 . . . . . . 4 A H1' . 16953 1
42 . 1 1 4 4 A H2 H 1 7.538 0.005 . 1 . . . . 4 A H2 . 16953 1
43 . 1 1 4 4 A H2' H 1 4.954 0.004 . . . . . . 4 A H2' . 16953 1
44 . 1 1 4 4 A H3' H 1 4.878 0.003 . . . . . . 4 A H3' . 16953 1
45 . 1 1 4 4 A H4' H 1 4.491 0.001 . . . . . . 4 A H4' . 16953 1
46 . 1 1 4 4 A H5'' H 1 4.193 0.000 . 2 . . . . 4 A H5'' . 16953 1
47 . 1 1 4 4 A H8 H 1 8.557 0.008 . 1 . . . . 4 A H8 . 16953 1
48 . 1 1 4 4 A C2 C 13 153.175 0.000 . 1 . . . . 4 A C2 . 16953 1
49 . 1 1 4 4 A P P 31 -4.326 0.000 . 1 . . . . 4 A P . 16953 1
50 . 1 1 5 5 G H1 H 1 11.991 0.000 . 1 . . . . 5 G H1 . 16953 1
51 . 1 1 5 5 G H1' H 1 5.699 0.002 . . . . . . 5 G H1' . 16953 1
52 . 1 1 5 5 G H2' H 1 4.570 0.001 . . . . . . 5 G H2' . 16953 1
53 . 1 1 5 5 G H3' H 1 4.303 0.004 . . . . . . 5 G H3' . 16953 1
54 . 1 1 5 5 G H8 H 1 7.374 0.003 . 1 . . . . 5 G H8 . 16953 1
55 . 1 1 5 5 G H21 H 1 5.720 0.000 . 2 . . . . 5 G H21 . 16953 1
56 . 1 1 5 5 G H22 H 1 5.720 0.000 . 2 . . . . 5 G H22 . 16953 1
57 . 1 1 5 5 G P P 31 -3.265 0.000 . 1 . . . . 5 G P . 16953 1
58 . 1 1 6 6 G H1 H 1 10.290 0.004 . 1 . . . . 6 G H1 . 16953 1
59 . 1 1 6 6 G H1' H 1 5.747 0.002 . . . . . . 6 G H1' . 16953 1
60 . 1 1 6 6 G H2' H 1 4.559 0.001 . . . . . . 6 G H2' . 16953 1
61 . 1 1 6 6 G H3' H 1 4.360 0.002 . . . . . . 6 G H3' . 16953 1
62 . 1 1 6 6 G H4' H 1 4.437 0.002 . . . . . . 6 G H4' . 16953 1
63 . 1 1 6 6 G H5' H 1 4.459 0.002 . . . . . . 6 G H5' . 16953 1
64 . 1 1 6 6 G H5'' H 1 4.045 0.007 . 2 . . . . 6 G H5'' . 16953 1
65 . 1 1 6 6 G H8 H 1 7.083 0.004 . 1 . . . . 6 G H8 . 16953 1
66 . 1 1 6 6 G H21 H 1 6.216 0.000 . 2 . . . . 6 G H21 . 16953 1
67 . 1 1 6 6 G H22 H 1 6.216 0.000 . 2 . . . . 6 G H22 . 16953 1
68 . 1 1 6 6 G C1' C 13 93.681 0.000 . . . . . . 6 G C1' . 16953 1
69 . 1 1 6 6 G C4' C 13 82.327 0.000 . . . . . . 6 G C4' . 16953 1
70 . 1 1 6 6 G P P 31 -3.716 0.000 . 1 . . . . 6 G P . 16953 1
71 . 1 1 7 7 C H1' H 1 5.366 0.002 . . . . . . 7 C H1' . 16953 1
72 . 1 1 7 7 C H2' H 1 4.192 0.001 . . . . . . 7 C H2' . 16953 1
73 . 1 1 7 7 C H3' H 1 4.443 0.004 . . . . . . 7 C H3' . 16953 1
74 . 1 1 7 7 C H4' H 1 4.354 0.005 . . . . . . 7 C H4' . 16953 1
75 . 1 1 7 7 C H5 H 1 5.384 0.008 . 1 . . . . 7 C H5 . 16953 1
76 . 1 1 7 7 C H5' H 1 4.449 0.000 . . . . . . 7 C H5' . 16953 1
77 . 1 1 7 7 C H5'' H 1 4.038 0.004 . 2 . . . . 7 C H5'' . 16953 1
78 . 1 1 7 7 C H6 H 1 7.699 0.003 . 1 . . . . 7 C H6 . 16953 1
79 . 1 1 7 7 C H41 H 1 6.870 0.003 . 2 . . . . 7 C H41 . 16953 1
80 . 1 1 7 7 C H42 H 1 8.286 0.003 . 2 . . . . 7 C H42 . 16953 1
81 . 1 1 7 7 C C1' C 13 93.784 0.000 . . . . . . 7 C C1' . 16953 1
82 . 1 1 7 7 C C5 C 13 96.967 0.000 . 1 . . . . 7 C C5 . 16953 1
83 . 1 1 7 7 C P P 31 -4.629 0.000 . 1 . . . . 7 C P . 16953 1
84 . 1 1 8 8 C H1' H 1 5.437 0.002 . . . . . . 8 C H1' . 16953 1
85 . 1 1 8 8 C H2' H 1 4.413 0.000 . . . . . . 8 C H2' . 16953 1
86 . 1 1 8 8 C H3' H 1 4.453 0.003 . . . . . . 8 C H3' . 16953 1
87 . 1 1 8 8 C H4' H 1 4.335 0.003 . . . . . . 8 C H4' . 16953 1
88 . 1 1 8 8 C H5 H 1 5.432 0.006 . 1 . . . . 8 C H5 . 16953 1
89 . 1 1 8 8 C H5' H 1 4.443 0.000 . . . . . . 8 C H5' . 16953 1
90 . 1 1 8 8 C H5'' H 1 4.032 0.001 . 2 . . . . 8 C H5'' . 16953 1
91 . 1 1 8 8 C H6 H 1 7.622 0.002 . 1 . . . . 8 C H6 . 16953 1
92 . 1 1 8 8 C H41 H 1 7.034 0.001 . 2 . . . . 8 C H41 . 16953 1
93 . 1 1 8 8 C H42 H 1 8.146 0.003 . 2 . . . . 8 C H42 . 16953 1
94 . 1 1 8 8 C C1' C 13 93.886 0.000 . . . . . . 8 C C1' . 16953 1
95 . 1 1 8 8 C C5 C 13 97.737 0.000 . 1 . . . . 8 C C5 . 16953 1
96 . 1 1 8 8 C P P 31 -3.966 0.000 . 1 . . . . 8 C P . 16953 1
97 . 1 1 9 9 A H1' H 1 5.978 0.003 . . . . . . 9 A H1' . 16953 1
98 . 1 1 9 9 A H2 H 1 7.278 0.001 . 1 . . . . 9 A H2 . 16953 1
99 . 1 1 9 9 A H2' H 1 4.018 0.001 . . . . . . 9 A H2' . 16953 1
100 . 1 1 9 9 A H3' H 1 4.294 0.002 . . . . . . 9 A H3' . 16953 1
101 . 1 1 9 9 A H4' H 1 4.215 0.004 . . . . . . 9 A H4' . 16953 1
102 . 1 1 9 9 A H5' H 1 4.447 0.002 . . . . . . 9 A H5' . 16953 1
103 . 1 1 9 9 A H5'' H 1 4.034 0.000 . 2 . . . . 9 A H5'' . 16953 1
104 . 1 1 9 9 A H8 H 1 7.982 0.003 . 1 . . . . 9 A H8 . 16953 1
105 . 1 1 9 9 A C1' C 13 91.755 0.000 . . . . . . 9 A C1' . 16953 1
106 . 1 1 9 9 A C2 C 13 154.126 0.000 . 1 . . . . 9 A C2 . 16953 1
107 . 1 1 9 9 A C8 C 13 139.894 0.000 . 1 . . . . 9 A C8 . 16953 1
108 . 1 1 9 9 A P P 31 -3.696 0.000 . 1 . . . . 9 A P . 16953 1
stop_
save_