data_36326
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 36326
_Entry.Title
;
NMR solution structure of a DNA minidumbbell containing an abasic bulge between two CCTG repeats
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2020-03-15
_Entry.Accession_date 2020-07-09
_Entry.Last_release_date 2020-07-09
_Entry.Original_release_date 2020-07-09
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.14.0
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.2.0.16
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_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_experimental_methods.ID
_Entry_experimental_methods.Method
_Entry_experimental_methods.Subtype
_Entry_experimental_methods.Entry_ID
1 'SOLUTION NMR' 'SOLUTION NMR' 36326
stop_
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 L. Wan L. . . . 36326
2 S. Lam S. L. . . 36326
3 P. Guo P. . . . 36326
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'CC mispair' . 36326
DNA . 36326
Minidumbbell . 36326
'abasic site' . 36326
bulge . 36326
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 36326
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 92 36326
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 . . 2021-05-11 . original BMRB . 36326
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 36325 'NMR solution structure of a DNA minidumbbell containing an abasic bulge between two CTTG repeats' 36326
PDB 6M6K . 36326
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 36326
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 32870195
_Citation.DOI 10.1039/D0CC03774E
_Citation.Full_citation .
_Citation.Title
;
Rational Design of a Reversible Mg2+/EDTA-controlled Molecular Switch Based on a DNA Minidumbbell
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Chem.Commun.(Camb.)
_Citation.Journal_name_full .
_Citation.Journal_volume 56
_Citation.Journal_issue 70
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 1364-548X
_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 10127
_Citation.Page_last 10130
_Citation.Year 2020
_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 L. Wan L. . . . 36326 1
2 S. Lam S. L. . . 36326 1
3 H. Lee H. K. . . 36326 1
4 P. Guo P. . . . 36326 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 36326
_Assembly.ID 1
_Assembly.Name "DNA (5'-CCTGXCCTG)"
_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 entity_1 1 $entity_1 A A yes . . . . . . 36326 1
2 entity_2 2 $entity_NA B A no . . . . . . 36326 1
3 entity_2 2 $entity_NA C A no . . . . . . 36326 1
4 entity_2 2 $entity_NA D A no . . . . . . 36326 1
5 entity_2 2 $entity_NA E A no . . . . . . 36326 1
6 entity_2 2 $entity_NA F A no . . . . . . 36326 1
7 entity_2 2 $entity_NA G A no . . . . . . 36326 1
8 entity_2 2 $entity_NA H A no . . . . . . 36326 1
9 entity_2 2 $entity_NA I A no . . . . . . 36326 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_asym_ID_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_asym_ID_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 'metal coordination' single . 1 entity_1 1 DC 2 2 O2 . 6 entity_NA 2 NA 1 1 NA . . . 2 DC . . . . 105 NA . 36326 1
2 'metal coordination' single . 1 entity_1 1 DC 2 2 OP1 . 8 entity_NA 2 NA 1 1 NA . . . 2 DC . . . . 107 NA . 36326 1
3 'metal coordination' single . 1 entity_1 1 DC 2 2 OP2 . 8 entity_NA 2 NA 1 1 NA . . . 2 DC . . . . 107 NA . 36326 1
4 'metal coordination' single . 1 entity_1 1 DT 3 3 OP1 . 2 entity_NA 2 NA 1 1 NA . . . 3 DT . . . . 101 NA . 36326 1
5 'metal coordination' single . 1 entity_1 1 DG 4 4 OP1 . 2 entity_NA 2 NA 1 1 NA . . . 4 DG . . . . 101 NA . 36326 1
6 'metal coordination' single . 1 entity_1 1 DG 4 4 OP2 . 5 entity_NA 2 NA 1 1 NA . . . 4 DG . . . . 104 NA . 36326 1
7 'metal coordination' single . 1 entity_1 1 3DR 5 5 OP1 . 3 entity_NA 2 NA 1 1 NA . . . 5 3DR . . . . 102 NA . 36326 1
8 'metal coordination' single . 1 entity_1 1 3DR 5 5 OP2 . 5 entity_NA 2 NA 1 1 NA . . . 5 3DR . . . . 104 NA . 36326 1
9 'metal coordination' single . 1 entity_1 1 DC 6 6 OP1 . 3 entity_NA 2 NA 1 1 NA . . . 6 DC . . . . 102 NA . 36326 1
10 'metal coordination' single . 1 entity_1 1 DC 6 6 O2 . 6 entity_NA 2 NA 1 1 NA . . . 6 DC . . . . 105 NA . 36326 1
11 'metal coordination' single . 1 entity_1 1 DC 6 6 OP2 . 9 entity_NA 2 NA 1 1 NA . . . 6 DC . . . . 108 NA . 36326 1
12 'metal coordination' single . 1 entity_1 1 DC 7 7 O2 . 6 entity_NA 2 NA 1 1 NA . . . 7 DC . . . . 105 NA . 36326 1
13 'metal coordination' single . 1 entity_1 1 DC 7 7 OP1 . 7 entity_NA 2 NA 1 1 NA . . . 7 DC . . . . 106 NA . 36326 1
14 'metal coordination' single . 1 entity_1 1 DC 7 7 O4' . 7 entity_NA 2 NA 1 1 NA . . . 7 DC . . . . 106 NA . 36326 1
15 'metal coordination' single . 1 entity_1 1 DC 7 7 OP2 . 9 entity_NA 2 NA 1 1 NA . . . 7 DC . . . . 108 NA . 36326 1
16 'metal coordination' single . 1 entity_1 1 DT 8 8 OP1 . 4 entity_NA 2 NA 1 1 NA . . . 8 DT . . . . 103 NA . 36326 1
17 'metal coordination' single . 1 entity_1 1 DG 9 9 OP1 . 4 entity_NA 2 NA 1 1 NA . . . 9 DG . . . . 103 NA . 36326 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 36326
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polydeoxyribonucleotide
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
CCTGXCCTG
;
_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 yes
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 9
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_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 2558.663
_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 1 DC . 36326 1
2 2 DC . 36326 1
3 3 DT . 36326 1
4 4 DG . 36326 1
5 5 3DR . 36326 1
6 6 DC . 36326 1
7 7 DC . 36326 1
8 8 DT . 36326 1
9 9 DG . 36326 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
. DC 1 1 36326 1
. DC 2 2 36326 1
. DT 3 3 36326 1
. DG 4 4 36326 1
. 3DR 5 5 36326 1
. DC 6 6 36326 1
. DC 7 7 36326 1
. DT 8 8 36326 1
. DG 9 9 36326 1
stop_
save_
save_entity_NA
_Entity.Sf_category entity
_Entity.Sf_framecode entity_NA
_Entity.Entry_ID 36326
_Entity.ID 2
_Entity.BMRB_code NA
_Entity.Name 'SODIUM ION'
_Entity.Type non-polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type .
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code .
_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 NA
_Entity.Nonpolymer_comp_label $chem_comp_NA
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components 1
_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 22.990
_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
'SODIUM ION' BMRB 36326 2
stop_
loop_
_Entity_systematic_name.Name
_Entity_systematic_name.Naming_system
_Entity_systematic_name.Entry_ID
_Entity_systematic_name.Entity_ID
'SODIUM ION' BMRB 36326 2
NA 'Three letter code' 36326 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 1 NA $chem_comp_NA 36326 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 36326
_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 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 36326 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 36326
_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' . . . . . . . . . . . . . . . . 36326 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_3DR
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_3DR
_Chem_comp.Entry_ID 36326
_Chem_comp.ID 3DR
_Chem_comp.Provenance PDB
_Chem_comp.Name 1',2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
_Chem_comp.Type 'DNA LINKING'
_Chem_comp.BMRB_code 3DR
_Chem_comp.PDB_code 3DR
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2012-11-20
_Chem_comp.Modified_date 2012-11-20
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code N
_Chem_comp.Three_letter_code 3DR
_Chem_comp.Number_atoms_all 23
_Chem_comp.Number_atoms_nh 12
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C5H11O6P/c6-4-1-2-10-5(4)3-11-12(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/t4-,5+/m0/s1
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms 'ABASIC DIDEOXYRIBOSE'
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C5 H11 O6 P'
_Chem_comp.Formula_weight 198.111
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1QUM
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
BVOBPNSQIRMLCA-CRCLSJGQSA-N InChIKey InChI 1.03 36326 3DR
C1COC(C1O)COP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 36326 3DR
C1CO[C@@H]([C@H]1O)COP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36326 3DR
InChI=1S/C5H11O6P/c6-4-1-2-10-5(4)3-11-12(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/t4-,5+/m0/s1 InChI InChI 1.03 36326 3DR
O=P(OCC1OCCC1O)(O)O SMILES ACDLabs 10.04 36326 3DR
O[C@H]1CCO[C@@H]1CO[P](O)(O)=O SMILES_CANONICAL CACTVS 3.341 36326 3DR
O[CH]1CCO[CH]1CO[P](O)(O)=O SMILES CACTVS 3.341 36326 3DR
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol 'SYSTEMATIC NAME' ACDLabs 10.04 36326 3DR
'[(2R,3S)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36326 3DR
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 112.167 . 6.416 . 10.589 . -0.442 0.550 -0.918 1 . 36326 3DR
P P P P . P . . N 0 . . . 1 no no . . . . 112.629 . 4.952 . 10.119 . -0.015 -0.051 -2.349 2 . 36326 3DR
OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 114.115 . 4.865 . 10.298 . -0.290 -1.505 -2.375 3 . 36326 3DR
OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 111.840 . 3.992 . 10.990 . -0.861 0.675 -3.510 4 . 36326 3DR
OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . 112.197 . 4.879 . 8.655 . 1.556 0.202 -2.590 5 . 36326 3DR
C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 111.338 . 8.596 . 14.187 . -0.260 -0.503 3.709 6 . 36326 3DR
C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 112.570 . 6.867 . 11.902 . 0.338 -0.131 0.065 7 . 36326 3DR
C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 112.284 . 8.336 . 12.033 . -0.020 0.396 1.456 8 . 36326 3DR
O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 110.865 . 8.573 . 11.860 . -1.415 0.144 1.745 9 . 36326 3DR
C1' C1' C1' C1* . C . . N 0 . . . 1 no no . . . . 110.237 . 8.649 . 13.126 . -1.525 0.209 3.184 10 . 36326 3DR
C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 112.551 . 8.990 . 13.382 . 0.751 -0.377 2.548 11 . 36326 3DR
O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 112.665 . 10.395 . 13.264 . 1.902 0.360 2.965 12 . 36326 3DR
HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 112.113 . 3.125 . 10.711 . -0.575 0.287 -4.349 13 . 36326 3DR
HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 112.470 . 4.012 . 8.376 . 1.691 1.159 -2.566 14 . 36326 3DR
H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . 111.151 . 9.211 . 15.097 . -0.471 -1.552 3.918 15 . 36326 3DR
H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . 111.424 . 7.628 . 14.734 . 0.117 -0.004 4.601 16 . 36326 3DR
H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 112.097 . 6.270 . 12.716 . 1.397 0.042 -0.126 17 . 36326 3DR
H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 113.635 . 6.622 . 12.124 . 0.130 -1.200 0.017 18 . 36326 3DR
H4'1 H4'1 H4'1 1H4* . H . . N 0 . . . 0 no no . . . . 112.973 . 8.768 . 11.270 . 0.194 1.462 1.524 19 . 36326 3DR
H1'1 H1'1 H1'1 1H1* . H . . N 0 . . . 0 no no . . . . 109.454 . 7.868 . 13.271 . -2.422 -0.312 3.519 20 . 36326 3DR
H1'2 H1'2 H1'2 2H1* . H . . N 0 . . . 0 no no . . . . 109.574 . 9.539 . 13.230 . -1.542 1.246 3.517 21 . 36326 3DR
H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 113.511 . 8.666 . 13.847 . 1.041 -1.363 2.185 22 . 36326 3DR
HO3' HO3' HO3' HO3* . H . . N 0 . . . 0 no yes . . . . 113.429 . 10.643 . 12.756 . 2.325 -0.154 3.665 23 . 36326 3DR
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING O5' P no N 1 . 36326 3DR
2 . SING O5' C5' no N 2 . 36326 3DR
3 . DOUB P OP1 no N 3 . 36326 3DR
4 . SING P OP2 no N 4 . 36326 3DR
5 . SING P OP3 no N 5 . 36326 3DR
6 . SING OP2 HOP2 no N 6 . 36326 3DR
7 . SING OP3 HOP3 no N 7 . 36326 3DR
8 . SING C2' C1' no N 8 . 36326 3DR
9 . SING C2' C3' no N 9 . 36326 3DR
10 . SING C2' H2' no N 10 . 36326 3DR
11 . SING C2' H2'' no N 11 . 36326 3DR
12 . SING C5' C4' no N 12 . 36326 3DR
13 . SING C5' H5' no N 13 . 36326 3DR
14 . SING C5' H5'' no N 14 . 36326 3DR
15 . SING C4' O4' no N 15 . 36326 3DR
16 . SING C4' C3' no N 16 . 36326 3DR
17 . SING C4' H4'1 no N 17 . 36326 3DR
18 . SING O4' C1' no N 18 . 36326 3DR
19 . SING C1' H1'1 no N 19 . 36326 3DR
20 . SING C1' H1'2 no N 20 . 36326 3DR
21 . SING C3' O3' no N 21 . 36326 3DR
22 . SING C3' H3' no N 22 . 36326 3DR
23 . SING O3' HO3' no N 23 . 36326 3DR
stop_
save_
save_chem_comp_NA
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NA
_Chem_comp.Entry_ID 36326
_Chem_comp.ID NA
_Chem_comp.Provenance PDB
_Chem_comp.Name 'SODIUM ION'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code NA
_Chem_comp.PDB_code NA
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2012-11-20
_Chem_comp.Modified_date 2012-11-20
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code NA
_Chem_comp.Number_atoms_all 1
_Chem_comp.Number_atoms_nh 1
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/Na/q+1
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 1
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula Na
_Chem_comp.Formula_weight 22.990
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
FKNQFGJONOIPTF-UHFFFAOYSA-N InChIKey InChI 1.03 36326 NA
InChI=1S/Na/q+1 InChI InChI 1.03 36326 NA
[Na+] SMILES ACDLabs 10.04 36326 NA
[Na+] SMILES CACTVS 3.341 36326 NA
[Na+] SMILES 'OpenEye OEToolkits' 1.5.0 36326 NA
[Na+] SMILES_CANONICAL CACTVS 3.341 36326 NA
[Na+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36326 NA
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
sodium 'SYSTEMATIC NAME' ACDLabs 10.04 36326 NA
'sodium(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36326 NA
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
NA NA NA NA . NA . . N 1 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 36326 NA
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 36326
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '0.2 mM NA DNA, 0.02 mM NA DSS, 10 mM NA NaPi, 99.96% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '99.96% 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 DNA 'natural abundance' 1 $assembly 1 $entity_1 . DNA 0.2 . . mM 0.1 . . . 36326 1
2 DSS 'natural abundance' . . . . . . 0.02 . . mM 0.001 . . . 36326 1
3 NaPi 'natural abundance' . . . . . buffer 10 . . mM 0.1 . . . 36326 1
4 D2O [U-2H] . . . . . solvent 99.96 . . % . . . . 36326 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 36326
_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' 10 0.1 mM 36326 1
pH 7.0 0.1 pH 36326 1
pressure 1 0.01 atm 36326 1
temperature 273 0.2 K 36326 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 36326
_Software.ID 1
_Software.Type .
_Software.Name Amber
_Software.Version .
_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' . . 36326 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'structure calculation' . 36326 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 36326
_Software.ID 2
_Software.Type .
_Software.Name TopSpin
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Bruker . . 36326 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 36326 2
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 36326
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE III'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
save_
save_NMR_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 36326
_NMR_spectrometer.ID 2
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model AVANCE
_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 36326
_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 Bruker 'AVANCE III' . 700 . . . 36326 1
2 NMR_spectrometer_2 Bruker AVANCE . 500 . . . 36326 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 36326
_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 NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36326 1
2 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36326 1
3 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36326 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 36326
_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
H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36326 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 36326
_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 NOESY' 1 $sample_1 isotropic 36326 1
2 '2D DQF-COSY' 1 $sample_1 isotropic 36326 1
3 '2D TOCSY' 1 $sample_1 isotropic 36326 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 DC H1' H 1 6.07 0.02 . 1 . . . . A 1 DC H1' . 36326 1
2 . 1 . 1 1 1 DC H2' H 1 1.93 0.02 . 1 . . . . A 1 DC H2' . 36326 1
3 . 1 . 1 1 1 DC H2'' H 1 2.40 0.02 . 1 . . . . A 1 DC H2'' . 36326 1
4 . 1 . 1 1 1 DC H3' H 1 4.76 0.02 . 1 . . . . A 1 DC H3' . 36326 1
5 . 1 . 1 1 1 DC H4' H 1 4.32 0.02 . 1 . . . . A 1 DC H4' . 36326 1
6 . 1 . 1 1 1 DC H5 H 1 5.53 0.02 . 1 . . . . A 1 DC H5 . 36326 1
7 . 1 . 1 1 1 DC H5' H 1 3.88 0.02 . 1 . . . . A 1 DC H5' . 36326 1
8 . 1 . 1 1 1 DC H5'' H 1 3.88 0.02 . 1 . . . . A 1 DC H5'' . 36326 1
9 . 1 . 1 1 1 DC H6 H 1 7.58 0.02 . 1 . . . . A 1 DC H6 . 36326 1
10 . 1 . 1 1 1 DC H41 H 1 8.45 0.02 . 1 . . . . A 1 DC H41 . 36326 1
11 . 1 . 1 1 1 DC H42 H 1 6.83 0.02 . 1 . . . . A 1 DC H42 . 36326 1
12 . 1 . 1 2 2 DC H1' H 1 6.50 0.02 . 1 . . . . A 2 DC H1' . 36326 1
13 . 1 . 1 2 2 DC H2' H 1 2.11 0.02 . 1 . . . . A 2 DC H2' . 36326 1
14 . 1 . 1 2 2 DC H2'' H 1 2.53 0.02 . 1 . . . . A 2 DC H2'' . 36326 1
15 . 1 . 1 2 2 DC H3' H 1 4.85 0.02 . 1 . . . . A 2 DC H3' . 36326 1
16 . 1 . 1 2 2 DC H4' H 1 4.46 0.02 . 1 . . . . A 2 DC H4' . 36326 1
17 . 1 . 1 2 2 DC H5 H 1 6.23 0.02 . 1 . . . . A 2 DC H5 . 36326 1
18 . 1 . 1 2 2 DC H5' H 1 4.26 0.02 . 1 . . . . A 2 DC H5' . 36326 1
19 . 1 . 1 2 2 DC H5'' H 1 4.11 0.02 . 1 . . . . A 2 DC H5'' . 36326 1
20 . 1 . 1 2 2 DC H6 H 1 8.19 0.02 . 1 . . . . A 2 DC H6 . 36326 1
21 . 1 . 1 3 3 DT H1' H 1 5.63 0.02 . 1 . . . . A 3 DT H1' . 36326 1
22 . 1 . 1 3 3 DT H2' H 1 1.86 0.02 . 1 . . . . A 3 DT H2' . 36326 1
23 . 1 . 1 3 3 DT H2'' H 1 2.14 0.02 . 1 . . . . A 3 DT H2'' . 36326 1
24 . 1 . 1 3 3 DT H3' H 1 4.69 0.02 . 1 . . . . A 3 DT H3' . 36326 1
25 . 1 . 1 3 3 DT H4' H 1 3.80 0.02 . 1 . . . . A 3 DT H4' . 36326 1
26 . 1 . 1 3 3 DT H5' H 1 3.95 0.02 . 1 . . . . A 3 DT H5' . 36326 1
27 . 1 . 1 3 3 DT H5'' H 1 4.09 0.02 . 1 . . . . A 3 DT H5'' . 36326 1
28 . 1 . 1 3 3 DT H6 H 1 7.71 0.02 . 1 . . . . A 3 DT H6 . 36326 1
29 . 1 . 1 3 3 DT H71 H 1 1.40 0.02 . 1 . . . . A 3 DT H71 . 36326 1
30 . 1 . 1 3 3 DT H72 H 1 1.40 0.02 . 1 . . . . A 3 DT H72 . 36326 1
31 . 1 . 1 3 3 DT H73 H 1 1.40 0.02 . 1 . . . . A 3 DT H73 . 36326 1
32 . 1 . 1 4 4 DG H1 H 1 13.24 0.02 . 1 . . . . A 4 DG H1 . 36326 1
33 . 1 . 1 4 4 DG H1' H 1 6.02 0.02 . 1 . . . . A 4 DG H1' . 36326 1
34 . 1 . 1 4 4 DG H2' H 1 2.86 0.02 . 1 . . . . A 4 DG H2' . 36326 1
35 . 1 . 1 4 4 DG H2'' H 1 2.86 0.02 . 1 . . . . A 4 DG H2'' . 36326 1
36 . 1 . 1 4 4 DG H3' H 1 5.02 0.02 . 1 . . . . A 4 DG H3' . 36326 1
37 . 1 . 1 4 4 DG H4' H 1 4.3 0.02 . 1 . . . . A 4 DG H4' . 36326 1
38 . 1 . 1 4 4 DG H5' H 1 4.06 0.02 . 1 . . . . A 4 DG H5' . 36326 1
39 . 1 . 1 4 4 DG H5'' H 1 3.61 0.02 . 1 . . . . A 4 DG H5'' . 36326 1
40 . 1 . 1 4 4 DG H8 H 1 7.82 0.02 . 1 . . . . A 4 DG H8 . 36326 1
41 . 1 . 1 4 4 DG H21 H 1 8.93 0.02 . 1 . . . . A 4 DG H21 . 36326 1
42 . 1 . 1 4 4 DG H22 H 1 5.82 0.02 . 1 . . . . A 4 DG H22 . 36326 1
43 . 1 . 1 5 5 3DR H1'1 H 1 4.14 0.02 . 1 . . . . A 5 3DR H1'1 . 36326 1
44 . 1 . 1 5 5 3DR H1'2 H 1 4.07 0.02 . 1 . . . . A 5 3DR H1'2 . 36326 1
45 . 1 . 1 5 5 3DR H2' H 1 2.29 0.02 . 1 . . . . A 5 3DR H2' . 36326 1
46 . 1 . 1 5 5 3DR H2'' H 1 2.19 0.02 . 1 . . . . A 5 3DR H2'' . 36326 1
47 . 1 . 1 5 5 3DR H3' H 1 4.67 0.02 . 1 . . . . A 5 3DR H3' . 36326 1
48 . 1 . 1 5 5 3DR H4'1 H 1 4.19 0.02 . 1 . . . . A 5 3DR H4'1 . 36326 1
49 . 1 . 1 5 5 3DR H5' H 1 4.06 0.02 . 1 . . . . A 5 3DR H5' . 36326 1
50 . 1 . 1 5 5 3DR H5'' H 1 3.92 0.02 . 1 . . . . A 5 3DR H5'' . 36326 1
51 . 1 . 1 6 6 DC H1' H 1 6.13 0.02 . 1 . . . . A 6 DC H1' . 36326 1
52 . 1 . 1 6 6 DC H2' H 1 1.94 0.02 . 1 . . . . A 6 DC H2' . 36326 1
53 . 1 . 1 6 6 DC H2'' H 1 2.32 0.02 . 1 . . . . A 6 DC H2'' . 36326 1
54 . 1 . 1 6 6 DC H3' H 1 4.88 0.02 . 1 . . . . A 6 DC H3' . 36326 1
55 . 1 . 1 6 6 DC H4' H 1 4.48 0.02 . 1 . . . . A 6 DC H4' . 36326 1
56 . 1 . 1 6 6 DC H5 H 1 5.57 0.02 . 1 . . . . A 6 DC H5 . 36326 1
57 . 1 . 1 6 6 DC H5' H 1 4.11 0.02 . 1 . . . . A 6 DC H5' . 36326 1
58 . 1 . 1 6 6 DC H5'' H 1 4.14 0.02 . 1 . . . . A 6 DC H5'' . 36326 1
59 . 1 . 1 6 6 DC H6 H 1 7.46 0.02 . 1 . . . . A 6 DC H6 . 36326 1
60 . 1 . 1 6 6 DC H41 H 1 8.37 0.02 . 1 . . . . A 6 DC H41 . 36326 1
61 . 1 . 1 6 6 DC H42 H 1 6.89 0.02 . 1 . . . . A 6 DC H42 . 36326 1
62 . 1 . 1 7 7 DC H1' H 1 6.51 0.02 . 1 . . . . A 7 DC H1' . 36326 1
63 . 1 . 1 7 7 DC H2' H 1 2.09 0.02 . 1 . . . . A 7 DC H2' . 36326 1
64 . 1 . 1 7 7 DC H2'' H 1 2.52 0.02 . 1 . . . . A 7 DC H2'' . 36326 1
65 . 1 . 1 7 7 DC H3' H 1 4.88 0.02 . 1 . . . . A 7 DC H3' . 36326 1
66 . 1 . 1 7 7 DC H4' H 1 4.48 0.02 . 1 . . . . A 7 DC H4' . 36326 1
67 . 1 . 1 7 7 DC H5 H 1 6.27 0.02 . 1 . . . . A 7 DC H5 . 36326 1
68 . 1 . 1 7 7 DC H5' H 1 4.30 0.02 . 1 . . . . A 7 DC H5' . 36326 1
69 . 1 . 1 7 7 DC H5'' H 1 4.12 0.02 . 1 . . . . A 7 DC H5'' . 36326 1
70 . 1 . 1 7 7 DC H6 H 1 8.25 0.02 . 1 . . . . A 7 DC H6 . 36326 1
71 . 1 . 1 8 8 DT H1' H 1 5.59 0.02 . 1 . . . . A 8 DT H1' . 36326 1
72 . 1 . 1 8 8 DT H2' H 1 1.87 0.02 . 1 . . . . A 8 DT H2' . 36326 1
73 . 1 . 1 8 8 DT H2'' H 1 2.13 0.02 . 1 . . . . A 8 DT H2'' . 36326 1
74 . 1 . 1 8 8 DT H3' H 1 4.69 0.02 . 1 . . . . A 8 DT H3' . 36326 1
75 . 1 . 1 8 8 DT H4' H 1 3.87 0.02 . 1 . . . . A 8 DT H4' . 36326 1
76 . 1 . 1 8 8 DT H5' H 1 3.94 0.02 . 1 . . . . A 8 DT H5' . 36326 1
77 . 1 . 1 8 8 DT H5'' H 1 4.09 0.02 . 1 . . . . A 8 DT H5'' . 36326 1
78 . 1 . 1 8 8 DT H6 H 1 7.67 0.02 . 1 . . . . A 8 DT H6 . 36326 1
79 . 1 . 1 8 8 DT H71 H 1 1.37 0.02 . 1 . . . . A 8 DT H71 . 36326 1
80 . 1 . 1 8 8 DT H72 H 1 1.37 0.02 . 1 . . . . A 8 DT H72 . 36326 1
81 . 1 . 1 8 8 DT H73 H 1 1.37 0.02 . 1 . . . . A 8 DT H73 . 36326 1
82 . 1 . 1 9 9 DG H1 H 1 13.25 0.02 . 1 . . . . A 9 DG H1 . 36326 1
83 . 1 . 1 9 9 DG H1' H 1 5.96 0.02 . 1 . . . . A 9 DG H1' . 36326 1
84 . 1 . 1 9 9 DG H2' H 1 2.86 0.02 . 1 . . . . A 9 DG H2' . 36326 1
85 . 1 . 1 9 9 DG H2'' H 1 2.63 0.02 . 1 . . . . A 9 DG H2'' . 36326 1
86 . 1 . 1 9 9 DG H3' H 1 4.67 0.02 . 1 . . . . A 9 DG H3' . 36326 1
87 . 1 . 1 9 9 DG H4' H 1 4.12 0.02 . 1 . . . . A 9 DG H4' . 36326 1
88 . 1 . 1 9 9 DG H5' H 1 3.99 0.02 . 1 . . . . A 9 DG H5' . 36326 1
89 . 1 . 1 9 9 DG H5'' H 1 3.57 0.02 . 1 . . . . A 9 DG H5'' . 36326 1
90 . 1 . 1 9 9 DG H8 H 1 7.80 0.02 . 1 . . . . A 9 DG H8 . 36326 1
91 . 1 . 1 9 9 DG H21 H 1 8.93 0.02 . 1 . . . . A 9 DG H21 . 36326 1
92 . 1 . 1 9 9 DG H22 H 1 5.95 0.02 . 1 . . . . A 9 DG H22 . 36326 1
stop_
save_