data_18638 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18638 _Entry.Title ; Solution Structure of Duplex DNA Containing a b-Carba-Fapy-dG Lesion ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-03 _Entry.Accession_date 2012-08-03 _Entry.Last_release_date 2013-02-18 _Entry.Original_release_date 2013-02-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Tatiana Zalianyak . . . 18638 2 Carlos 'de los Santos' . . . 18638 3 Mark Lukin . . . 18638 4 Sivaprasad Attaluri . . . 18638 5 Francis Johnson . . . 18638 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 1 'not applicable' 'not applicable' . 18638 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 18638 'Fapy-dG lesion' . 18638 NMR . 18638 'Oxidative damage' . 18638 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18638 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 142 18638 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 . . 2013-02-18 2012-08-03 original author . 18638 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18638 'Duplex DNA Containing a b-Carba-Fapy-dG Lesion' 18638 BMRB 18639 'Duplex DNA Containing a b-Carba-Fapy-dG Lesion' 18638 PDB 2LWM 'BMRB Entry Tracking System' 18638 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18638 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22897814 _Citation.Full_citation . _Citation.Title 'Solution Structure of Duplex DNA Containing a b-Carba-Fapy-dG Lesion' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Res. Toxicol.' _Citation.Journal_name_full . _Citation.Journal_volume 25 _Citation.Journal_issue 11 _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 2423 _Citation.Page_last 2431 _Citation.Year 2012 _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 Mark Lukin . . . 18638 1 2 Tatiana Zalianyak . . . 18638 1 3 Sivaprasad Attaluri . . . 18638 1 4 Francis Johnson . . . 18638 1 5 Carlos 'de los Santos' . . . 18638 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18638 _Assembly.ID 1 _Assembly.Name 11_mer_oligonucleotide-B _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 11_mer_oligonucleotide-B 1 $11_mer_oligonucleotide-B B . yes native no no . . . 18638 1 2 11_mer_oligonucleotide-D 2 $11_mer_oligonucleotide-D D . yes native no no . . . 18638 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_11_mer_oligonucleotide-B _Entity.Sf_category entity _Entity.Sf_framecode 11_mer_oligonucleotide-B _Entity.Entry_ID 18638 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 11_mer_oligonucleotide-B _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CGTACXCATGC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'F : 2,6-diamino-4-hydroxy-5-formamido-2 -deoxypyrimidine' _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 18638 1 2 . DG . 18638 1 3 . DT . 18638 1 4 . DA . 18638 1 5 . DC . 18638 1 6 . LWM . 18638 1 7 . DC . 18638 1 8 . DA . 18638 1 9 . DT . 18638 1 10 . DG . 18638 1 11 . DC . 18638 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 18638 1 . DG 2 2 18638 1 . DT 3 3 18638 1 . DA 4 4 18638 1 . DC 5 5 18638 1 . LWM 6 6 18638 1 . DC 7 7 18638 1 . DA 8 8 18638 1 . DT 9 9 18638 1 . DG 10 10 18638 1 . DC 11 11 18638 1 stop_ save_ save_11_mer_oligonucleotide-D _Entity.Sf_category entity _Entity.Sf_framecode 11_mer_oligonucleotide-D _Entity.Entry_ID 18638 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 11_mer_oligonucleotide-D _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GCATGCGTACG _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 18638 2 2 . DC . 18638 2 3 . DA . 18638 2 4 . DT . 18638 2 5 . DG . 18638 2 6 . DC . 18638 2 7 . DG . 18638 2 8 . DT . 18638 2 9 . DA . 18638 2 10 . DC . 18638 2 11 . DG . 18638 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 18638 2 . DC 2 2 18638 2 . DA 3 3 18638 2 . DT 4 4 18638 2 . DG 5 5 18638 2 . DC 6 6 18638 2 . DG 7 7 18638 2 . DT 8 8 18638 2 . DA 9 9 18638 2 . DC 10 10 18638 2 . DG 11 11 18638 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 18638 _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 $11_mer_oligonucleotide-B . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18638 1 2 2 $11_mer_oligonucleotide-D . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18638 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 18638 _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 $11_mer_oligonucleotide-B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18638 1 2 2 $11_mer_oligonucleotide-D . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18638 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LWM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LWM _Chem_comp.Entry_ID 18638 _Chem_comp.ID LWM _Chem_comp.Provenance PDB _Chem_comp.Name '[(1R,2S,4R)-4-{[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]amino}-2-hydroxycyclopentyl]methyl dihydrogen phosphate' _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code LWM _Chem_comp.PDB_code LWM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-01-19 _Chem_comp.Modified_date 2013-01-19 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LWM _Chem_comp.Number_atoms_all 42 _Chem_comp.Number_atoms_nh 24 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H18N5O7P/c12-11-15-9(8(13-4-17)10(19)16-11)14-6-1-5(7(18)2-6)3-23-24(20,21)22/h4-7,18H,1-3H2,(H,13,17)(H2,20,21,22)(H4,12,14,15,16,19)/t5-,6-,7+/m1/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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H18 N5 O7 P' _Chem_comp.Formula_weight 363.264 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2LWM _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 C1C(CC(C1COP(=O)(O)O)O)NC2=C(C(=O)NC(=N2)N)NC=O SMILES 'OpenEye OEToolkits' 1.7.6 18638 LWM C1[C@H](C[C@@H]([C@H]1COP(=O)(O)O)O)NC2=C(C(=O)NC(=N2)N)NC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18638 LWM InChI=1S/C11H18N5O7P/c12-11-15-9(8(13-4-17)10(19)16-11)14-6-1-5(7(18)2-6)3-23-24(20,21)22/h4-7,18H,1-3H2,(H,13,17)(H2,20,21,22)(H4,12,14,15,16,19)/t5-,6-,7+/m1/s1 InChI InChI 1.03 18638 LWM NC1=NC(=C(NC=O)C(=O)N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2 SMILES_CANONICAL CACTVS 3.370 18638 LWM NC1=NC(=C(NC=O)C(=O)N1)N[CH]2C[CH](O)[CH](CO[P](O)(O)=O)C2 SMILES CACTVS 3.370 18638 LWM O=C1C(NC=O)=C(N=C(N)N1)NC2CC(COP(=O)(O)O)C(O)C2 SMILES ACDLabs 12.01 18638 LWM UQRLPMGPCBTFTR-QYNIQEEDSA-N InChIKey InChI 1.03 18638 LWM 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 '[(1R,2S,4R)-4-{[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]amino}-2-hydroxycyclopentyl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' ACDLabs 12.01 18638 LWM '[(1R,2S,4R)-4-[(2-azanyl-5-formamido-6-oxidanylidene-1H-pyrimidin-4-yl)amino]-2-oxidanyl-cyclopentyl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18638 LWM 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 P1 P1 P1 P1 . P . . N 0 . . . 1 no no . . . . -4.245 . 0.002 . 8.676 . 5.791 0.420 -0.038 1 . 18638 LWM N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -0.387 . 0.257 . 17.024 . -5.372 -1.126 -0.039 2 . 18638 LWM C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -1.645 . 0.791 . 16.927 . -4.325 -1.889 0.377 3 . 18638 LWM N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -2.246 . 1.197 . 18.036 . -4.552 -3.185 0.763 4 . 18638 LWM N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -2.284 . 0.923 . 15.778 . -3.100 -1.412 0.416 5 . 18638 LWM C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -1.589 . 0.485 . 14.701 . -2.834 -0.153 0.048 6 . 18638 LWM C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -0.317 . -0.068 . 14.699 . -3.867 0.671 -0.386 7 . 18638 LWM C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 0.356 . -0.202 . 15.956 . -5.169 0.150 -0.429 8 . 18638 LWM O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 1.473 . -0.660 . 16.185 . -6.103 0.841 -0.804 9 . 18638 LWM N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . 0.150 . -0.424 . 13.503 . -3.612 1.999 -0.779 10 . 18638 LWM C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 1.242 . 0.104 . 12.962 . -4.231 3.019 -0.151 11 . 18638 LWM O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 1.907 . 0.967 . 13.536 . -4.941 2.799 0.808 12 . 18638 LWM N5 N5 N5 N5 . N . . N 0 . . . 1 no no . . . . -2.262 . 0.635 . 13.564 . -1.538 0.327 0.098 13 . 18638 LWM C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . -3.628 . 1.222 . 13.518 . -0.452 -0.543 0.555 14 . 18638 LWM OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . -5.464 . 0.630 . 8.114 . 6.334 0.934 1.388 15 . 18638 LWM C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . -3.778 . 2.298 . 12.447 . 0.108 -1.354 -0.627 16 . 18638 LWM OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . -2.923 . 0.624 . 8.445 . 6.813 -0.668 -0.641 17 . 18638 LWM C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . -5.170 . 2.163 . 11.821 . 1.595 -0.967 -0.762 18 . 18638 LWM O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -6.162 . 3.129 . 12.237 . 2.378 -2.109 -1.115 19 . 18638 LWM C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . -5.645 . 0.737 . 12.156 . 1.984 -0.457 0.648 20 . 18638 LWM C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -5.711 . -0.161 . 10.920 . 3.190 0.482 0.571 21 . 18638 LWM O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -4.437 . -0.171 . 10.264 . 4.341 -0.254 0.151 22 . 18638 LWM C6' C6' C6' C6' . C . . N 0 . . . 1 no no . . . . -4.658 . 0.163 . 13.175 . 0.714 0.308 1.099 23 . 18638 LWM HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 0.022 . 0.196 . 17.934 . -6.266 -1.502 -0.059 24 . 18638 LWM HN7 HN7 HN7 HN7 . H . . N 0 . . . 1 no no . . . . -0.346 . -1.123 . 12.988 . -2.990 2.180 -1.501 25 . 18638 LWM HN9 HN9 HN9 HN9 . H . . N 0 . . . 1 no no . . . . 1.557 . -0.235 . 11.986 . -4.095 4.031 -0.502 26 . 18638 LWM H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -1.692 . 1.210 . 12.977 . -1.348 1.240 -0.170 27 . 18638 LWM H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . -3.670 . 3.294 . 12.902 . 0.016 -2.421 -0.424 28 . 18638 LWM H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . -6.476 . 0.223 . 10.229 . 2.986 1.277 -0.146 29 . 18638 LWM H6' H6' H6' H6' . H . . N 0 . . . 1 no no . . . . -5.199 . -0.133 . 14.086 . 0.694 1.306 0.660 30 . 18638 LWM H1' H1' H1' H2'A . H . . N 0 . . . 0 no no . . . . -3.873 . 1.657 . 14.498 . -0.815 -1.217 1.331 31 . 18638 LWM H2'' H2'' H2'' H2'' . H . . N 0 . . . 1 no no . . . . -3.008 . 2.163 . 11.674 . -0.430 -1.100 -1.541 32 . 18638 LWM HN2A HN2A HN2A HN2A . H . . N 0 . . . 0 no no . . . . -1.782 . 1.107 . 18.917 . -3.813 -3.739 1.062 33 . 18638 LWM H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . -3.163 . 1.593 . 17.991 . -5.451 -3.549 0.738 34 . 18638 LWM H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -5.052 . 2.225 . 10.729 . 1.717 -0.176 -1.501 35 . 18638 LWM H4' H4' H4' H4' . H . . N 0 . . . 0 no no . . . . -6.643 . 0.792 . 12.614 . 2.189 -1.293 1.317 36 . 18638 LWM H5'' H5'' H5'' H5'' . H . . N 0 . . . 0 no no . . . . -5.974 . -1.185 . 11.225 . 3.375 0.917 1.553 37 . 18638 LWM H6'' H6'' H6'' H6'' . H . . N 0 . . . 0 no no . . . . -4.154 . -0.716 . 12.746 . 0.671 0.367 2.186 38 . 18638 LWM HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no no . . . . -5.384 . 0.688 . 7.169 . 6.428 0.234 2.048 39 . 18638 LWM HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . -2.754 . 0.672 . 7.511 . 7.708 -0.331 -0.782 40 . 18638 LWM HO3' HO3' HO3' HO3' . H . . N 0 . . . 1 no yes . . . . -6.982 . 2.954 . 11.791 . 2.137 -2.504 -1.964 41 . 18638 LWM OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . -4.035 . 0.051 . 7.222 . 5.685 1.566 -0.968 42 . 18638 LWM 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 P1 O5' no N 1 . 18638 LWM 2 . DOUB P1 OP1 no N 2 . 18638 LWM 3 . SING N1 HN1 no N 3 . 18638 LWM 4 . SING C1 N1 no N 4 . 18638 LWM 5 . SING C1 N2 no N 5 . 18638 LWM 6 . SING N2 H3' no N 6 . 18638 LWM 7 . DOUB N3 C1 no N 7 . 18638 LWM 8 . SING C2 N3 no N 8 . 18638 LWM 9 . DOUB C3 C2 no N 9 . 18638 LWM 10 . SING C3 C4 no N 10 . 18638 LWM 11 . SING C4 N1 no N 11 . 18638 LWM 12 . DOUB C4 O1 no N 12 . 18638 LWM 13 . SING N4 C3 no N 13 . 18638 LWM 14 . SING C5 N4 no N 14 . 18638 LWM 15 . DOUB C5 O2 no N 15 . 18638 LWM 16 . SING N5 C2 no N 16 . 18638 LWM 17 . SING C1' N5 no N 17 . 18638 LWM 18 . SING C1' H1' no N 18 . 18638 LWM 19 . SING OP3 P1 no N 19 . 18638 LWM 20 . SING OP3 HOP3 no N 20 . 18638 LWM 21 . SING C2' C1' no N 21 . 18638 LWM 22 . SING C2' H2' no N 22 . 18638 LWM 23 . SING OP2 P1 no N 23 . 18638 LWM 24 . SING OP2 HOP2 no N 24 . 18638 LWM 25 . SING C3' C2' no N 25 . 18638 LWM 26 . SING C3' C4' no N 26 . 18638 LWM 27 . SING C3' O3' no N 27 . 18638 LWM 28 . SING O3' HO3' no N 28 . 18638 LWM 29 . SING C4' H4' no N 29 . 18638 LWM 30 . SING C4' C6' no N 30 . 18638 LWM 31 . SING C5' C4' no N 31 . 18638 LWM 32 . SING C5' H5'' no N 32 . 18638 LWM 33 . SING O5' C5' no N 33 . 18638 LWM 34 . SING C6' C1' no N 34 . 18638 LWM 35 . SING C6' H6' no N 35 . 18638 LWM 36 . SING HN7 N4 no N 36 . 18638 LWM 37 . SING HN9 C5 no N 37 . 18638 LWM 38 . SING H5 N5 no N 38 . 18638 LWM 39 . SING H5' C5' no N 39 . 18638 LWM 40 . SING H2'' C2' no N 40 . 18638 LWM 41 . SING HN2A N2 no N 41 . 18638 LWM 42 . SING H3 C3' no N 42 . 18638 LWM 43 . SING H6'' C6' no N 43 . 18638 LWM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18638 _Sample.ID 1 _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 11_mer_oligonucleotide-B 'natural abundance' . . 1 $11_mer_oligonucleotide-B . . 1.1 . . mM . . . . 18638 1 2 11_mer_oligonucleotide-D 'natural abundance' . . 2 $11_mer_oligonucleotide-D . . 1.1 . . mM . . . . 18638 1 3 'phosphate buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 18638 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 18638 1 5 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 18638 1 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18638 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18638 _Sample.ID 2 _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 11_mer_oligonucleotide-B 'natural abundance' . . 1 $11_mer_oligonucleotide-B . . 1.1 . . mM . . . . 18638 2 2 11_mer_oligonucleotide-D 'natural abundance' . . 2 $11_mer_oligonucleotide-D . . 1.1 . . mM . . . . 18638 2 3 'phosphate buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 18638 2 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 18638 2 5 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 18638 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18638 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18638 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 18638 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 . pH 18638 1 pressure 1 . atm 18638 1 temperature 273 . K 18638 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 18638 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 . pH 18638 2 pressure 1 . atm 18638 2 temperature 273 . K 18638 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18638 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18638 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18638 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18638 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18638 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18638 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18638 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18638 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18638 3 'data analysis' 18638 3 'peak picking' 18638 3 'peak volume calc.' 18638 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18638 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18638 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18638 4 refinement 18638 4 'structure solution' 18638 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 18638 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 18638 _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 Bruker Avance . 800 . . . 18638 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 18638 _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 . . . . . . . . . . . . . . . . 18638 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18638 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18638 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18638 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18638 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18638 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 18638 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.00 . . . . . . . . . 18638 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 18638 _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' . . . 18638 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 DC H1' H 1 5.739 . . 1 . . . B 1 DC H1' . 18638 1 2 . 1 1 1 1 DC H2' H 1 1.978 . . 1 . . . B 1 DC H2' . 18638 1 3 . 1 1 1 1 DC H2'' H 1 2.386 . . 1 . . . B 1 DC H2'' . 18638 1 4 . 1 1 1 1 DC H3' H 1 4.657 . . 1 . . . B 1 DC H3' . 18638 1 5 . 1 1 1 1 DC H4' H 1 4.027 . . 1 . . . B 1 DC H4' . 18638 1 6 . 1 1 1 1 DC H5 H 1 5.846 . . 1 . . . B 1 DC H5 . 18638 1 7 . 1 1 1 1 DC H6 H 1 7.586 . . 1 . . . B 1 DC H6 . 18638 1 8 . 1 1 2 2 DG H1' H 1 5.945 . . 1 . . . B 2 DG H1' . 18638 1 9 . 1 1 2 2 DG H2' H 1 2.639 . . 1 . . . B 2 DG H2' . 18638 1 10 . 1 1 2 2 DG H2'' H 1 2.756 . . 1 . . . B 2 DG H2'' . 18638 1 11 . 1 1 2 2 DG H3' H 1 4.935 . . 1 . . . B 2 DG H3' . 18638 1 12 . 1 1 2 2 DG H4' H 1 4.325 . . 1 . . . B 2 DG H4' . 18638 1 13 . 1 1 2 2 DG H5' H 1 3.978 . . 1 . . . B 2 DG H5' . 18638 1 14 . 1 1 2 2 DG H8 H 1 7.934 . . 1 . . . B 2 DG H8 . 18638 1 15 . 1 1 3 3 DT H1' H 1 5.705 . . 1 . . . B 3 DT H1' . 18638 1 16 . 1 1 3 3 DT H2' H 1 2.108 . . 1 . . . B 3 DT H2' . 18638 1 17 . 1 1 3 3 DT H2'' H 1 2.469 . . 1 . . . B 3 DT H2'' . 18638 1 18 . 1 1 3 3 DT H3' H 1 4.852 . . 1 . . . B 3 DT H3' . 18638 1 19 . 1 1 3 3 DT H4' H 1 4.851 . . 1 . . . B 3 DT H4' . 18638 1 20 . 1 1 3 3 DT H6 H 1 7.225 . . 1 . . . B 3 DT H6 . 18638 1 21 . 1 1 3 3 DT H71 H 1 1.481 . . 1 . . . B 3 DT H71 . 18638 1 22 . 1 1 3 3 DT H72 H 1 1.481 . . 1 . . . B 3 DT H72 . 18638 1 23 . 1 1 3 3 DT H73 H 1 1.481 . . 1 . . . B 3 DT H73 . 18638 1 24 . 1 1 4 4 DA H1' H 1 6.217 . . 1 . . . B 4 DA H1' . 18638 1 25 . 1 1 4 4 DA H2 H 1 7.445 . . 1 . . . B 4 DA H2 . 18638 1 26 . 1 1 4 4 DA H2' H 1 2.654 . . 1 . . . B 4 DA H2' . 18638 1 27 . 1 1 4 4 DA H2'' H 1 2.861 . . 1 . . . B 4 DA H2'' . 18638 1 28 . 1 1 4 4 DA H3' H 1 4.975 . . 1 . . . B 4 DA H3' . 18638 1 29 . 1 1 4 4 DA H4' H 1 4.398 . . 1 . . . B 4 DA H4' . 18638 1 30 . 1 1 4 4 DA H8 H 1 8.223 . . 1 . . . B 4 DA H8 . 18638 1 31 . 1 1 5 5 DC H1' H 1 5.898 . . 1 . . . B 5 DC H1' . 18638 1 32 . 1 1 5 5 DC H2' H 1 2.095 . . 1 . . . B 5 DC H2' . 18638 1 33 . 1 1 5 5 DC H2'' H 1 2.367 . . 1 . . . B 5 DC H2'' . 18638 1 34 . 1 1 5 5 DC H3' H 1 4.799 . . 1 . . . B 5 DC H3' . 18638 1 35 . 1 1 5 5 DC H4' H 1 4.216 . . 1 . . . B 5 DC H4' . 18638 1 36 . 1 1 5 5 DC H5 H 1 5.289 . . 1 . . . B 5 DC H5 . 18638 1 37 . 1 1 5 5 DC H6 H 1 7.352 . . 1 . . . B 5 DC H6 . 18638 1 38 . 1 1 6 6 LWM H1' H 1 3.911 . . 1 . . . B 6 LWM H1' . 18638 1 39 . 1 1 6 6 LWM H2' H 1 1.702 . . 1 . . . B 6 LWM H2' . 18638 1 40 . 1 1 6 6 LWM H2'' H 1 1.889 . . 1 . . . B 6 LWM H2'' . 18638 1 41 . 1 1 6 6 LWM H3 H 1 4.401 . . 1 . . . B 6 LWM H3 . 18638 1 42 . 1 1 6 6 LWM H4' H 1 2.163 . . 1 . . . B 6 LWM H4' . 18638 1 43 . 1 1 6 6 LWM H6' H 1 0.965 . . 1 . . . B 6 LWM H6' . 18638 1 44 . 1 1 6 6 LWM H6'' H 1 1.980 . . 1 . . . B 6 LWM H6'' . 18638 1 45 . 1 1 6 6 LWM HN9 H 1 7.917 . . 1 . . . B 6 LWM HN9 . 18638 1 46 . 1 1 7 7 DC H1' H 1 5.910 . . 1 . . . B 7 DC H1' . 18638 1 47 . 1 1 7 7 DC H2' H 1 2.138 . . 1 . . . B 7 DC H2' . 18638 1 48 . 1 1 7 7 DC H2'' H 1 2.530 . . 1 . . . B 7 DC H2'' . 18638 1 49 . 1 1 7 7 DC H3' H 1 4.874 . . 1 . . . B 7 DC H3' . 18638 1 50 . 1 1 7 7 DC H4' H 1 4.233 . . 1 . . . B 7 DC H4' . 18638 1 51 . 1 1 7 7 DC H5 H 1 5.646 . . 1 . . . B 7 DC H5 . 18638 1 52 . 1 1 7 7 DC H6 H 1 7.497 . . 1 . . . B 7 DC H6 . 18638 1 53 . 1 1 8 8 DA H1' H 1 6.196 . . 1 . . . B 8 DA H1' . 18638 1 54 . 1 1 8 8 DA H2' H 1 2.648 . . 1 . . . B 8 DA H2' . 18638 1 55 . 1 1 8 8 DA H2'' H 1 2.894 . . 1 . . . B 8 DA H2'' . 18638 1 56 . 1 1 8 8 DA H3' H 1 4.968 . . 1 . . . B 8 DA H3' . 18638 1 57 . 1 1 8 8 DA H4' H 1 4.351 . . 1 . . . B 8 DA H4' . 18638 1 58 . 1 1 8 8 DA H8 H 1 8.230 . . 1 . . . B 8 DA H8 . 18638 1 59 . 1 1 9 9 DT H1' H 1 5.723 . . 1 . . . B 9 DT H1' . 18638 1 60 . 1 1 9 9 DT H2' H 1 1.940 . . 1 . . . B 9 DT H2' . 18638 1 61 . 1 1 9 9 DT H2'' H 1 2.324 . . 1 . . . B 9 DT H2'' . 18638 1 62 . 1 1 9 9 DT H3' H 1 4.824 . . 1 . . . B 9 DT H3' . 18638 1 63 . 1 1 9 9 DT H6 H 1 7.076 . . 1 . . . B 9 DT H6 . 18638 1 64 . 1 1 9 9 DT H71 H 1 1.367 . . 1 . . . B 9 DT H71 . 18638 1 65 . 1 1 9 9 DT H72 H 1 1.367 . . 1 . . . B 9 DT H72 . 18638 1 66 . 1 1 9 9 DT H73 H 1 1.367 . . 1 . . . B 9 DT H73 . 18638 1 67 . 1 1 10 10 DG H1' H 1 5.882 . . 1 . . . B 10 DG H1' . 18638 1 68 . 1 1 10 10 DG H2' H 1 2.547 . . 1 . . . B 10 DG H2' . 18638 1 69 . 1 1 10 10 DG H2'' H 1 2.648 . . 1 . . . B 10 DG H2'' . 18638 1 70 . 1 1 10 10 DG H3' H 1 4.924 . . 1 . . . B 10 DG H3' . 18638 1 71 . 1 1 10 10 DG H4' H 1 4.315 . . 1 . . . B 10 DG H4' . 18638 1 72 . 1 1 10 10 DG H8 H 1 7.807 . . 1 . . . B 10 DG H8 . 18638 1 73 . 1 1 11 11 DC H1' H 1 6.128 . . 1 . . . B 11 DC H1' . 18638 1 74 . 1 1 11 11 DC H2' H 1 2.128 . . 1 . . . B 11 DC H2' . 18638 1 75 . 1 1 11 11 DC H2'' H 1 2.158 . . 1 . . . B 11 DC H2'' . 18638 1 76 . 1 1 11 11 DC H3' H 1 4.443 . . 1 . . . B 11 DC H3' . 18638 1 77 . 1 1 11 11 DC H4' H 1 4.008 . . 1 . . . B 11 DC H4' . 18638 1 78 . 1 1 11 11 DC H5 H 1 5.331 . . 1 . . . B 11 DC H5 . 18638 1 79 . 1 1 11 11 DC H6 H 1 7.380 . . 1 . . . B 11 DC H6 . 18638 1 80 . 2 2 1 1 DG H1' H 1 5.924 . . 1 . . . D 1 DG H1' . 18638 1 81 . 2 2 1 1 DG H2' H 1 2.562 . . 1 . . . D 1 DG H2' . 18638 1 82 . 2 2 1 1 DG H3' H 1 4.797 . . 1 . . . D 1 DG H3' . 18638 1 83 . 2 2 1 1 DG H4' H 1 4.197 . . 1 . . . D 1 DG H4' . 18638 1 84 . 2 2 1 1 DG H8 H 1 7.892 . . 1 . . . D 1 DG H8 . 18638 1 85 . 2 2 2 2 DC H1' H 1 5.655 . . 1 . . . D 2 DC H1' . 18638 1 86 . 2 2 2 2 DC H2' H 1 2.119 . . 1 . . . D 2 DC H2' . 18638 1 87 . 2 2 2 2 DC H3' H 1 4.848 . . 1 . . . D 2 DC H3' . 18638 1 88 . 2 2 2 2 DC H4' H 1 4.172 . . 1 . . . D 2 DC H4' . 18638 1 89 . 2 2 2 2 DC H5 H 1 5.385 . . 1 . . . D 2 DC H5 . 18638 1 90 . 2 2 2 2 DC H6 H 1 7.422 . . 1 . . . D 2 DC H6 . 18638 1 91 . 2 2 3 3 DA H1' H 1 6.243 . . 1 . . . D 3 DA H1' . 18638 1 92 . 2 2 3 3 DA H2 H 1 7.680 . . 1 . . . D 3 DA H2 . 18638 1 93 . 2 2 3 3 DA H2' H 1 2.664 . . 1 . . . D 3 DA H2' . 18638 1 94 . 2 2 3 3 DA H3' H 1 4.994 . . 1 . . . D 3 DA H3' . 18638 1 95 . 2 2 3 3 DA H4' H 1 4.392 . . 1 . . . D 3 DA H4' . 18638 1 96 . 2 2 3 3 DA H8 H 1 8.295 . . 1 . . . D 3 DA H8 . 18638 1 97 . 2 2 4 4 DT H1' H 1 5.678 . . 1 . . . D 4 DT H1' . 18638 1 98 . 2 2 4 4 DT H2' H 1 1.983 . . 1 . . . D 4 DT H2' . 18638 1 99 . 2 2 4 4 DT H3' H 1 4.810 . . 1 . . . D 4 DT H3' . 18638 1 100 . 2 2 4 4 DT H6 H 1 7.040 . . 1 . . . D 4 DT H6 . 18638 1 101 . 2 2 4 4 DT H71 H 1 1.426 . . 1 . . . D 4 DT H71 . 18638 1 102 . 2 2 4 4 DT H72 H 1 1.426 . . 1 . . . D 4 DT H72 . 18638 1 103 . 2 2 4 4 DT H73 H 1 1.426 . . 1 . . . D 4 DT H73 . 18638 1 104 . 2 2 5 5 DG H1' H 1 5.908 . . 1 . . . D 5 DG H1' . 18638 1 105 . 2 2 5 5 DG H2' H 1 2.521 . . 1 . . . D 5 DG H2' . 18638 1 106 . 2 2 5 5 DG H3' H 1 4.860 . . 1 . . . D 5 DG H3' . 18638 1 107 . 2 2 5 5 DG H4' H 1 4.328 . . 1 . . . D 5 DG H4' . 18638 1 108 . 2 2 5 5 DG H8 H 1 7.680 . . 1 . . . D 5 DG H8 . 18638 1 109 . 2 2 6 6 DC H1' H 1 5.568 . . 1 . . . D 6 DC H1' . 18638 1 110 . 2 2 6 6 DC H2' H 1 2.031 . . 1 . . . D 6 DC H2' . 18638 1 111 . 2 2 6 6 DC H3' H 1 4.643 . . 1 . . . D 6 DC H3' . 18638 1 112 . 2 2 6 6 DC H4' H 1 4.072 . . 1 . . . D 6 DC H4' . 18638 1 113 . 2 2 6 6 DC H5 H 1 5.239 . . 1 . . . D 6 DC H5 . 18638 1 114 . 2 2 6 6 DC H6 H 1 7.123 . . 1 . . . D 6 DC H6 . 18638 1 115 . 2 2 7 7 DG H1' H 1 5.841 . . 1 . . . D 7 DG H1' . 18638 1 116 . 2 2 7 7 DG H2' H 1 2.472 . . 1 . . . D 7 DG H2' . 18638 1 117 . 2 2 7 7 DG H3' H 1 4.745 . . 1 . . . D 7 DG H3' . 18638 1 118 . 2 2 7 7 DG H4' H 1 4.242 . . 1 . . . D 7 DG H4' . 18638 1 119 . 2 2 7 7 DG H8 H 1 7.527 . . 1 . . . D 7 DG H8 . 18638 1 120 . 2 2 8 8 DT H1' H 1 5.784 . . 1 . . . D 8 DT H1' . 18638 1 121 . 2 2 8 8 DT H2' H 1 2.110 . . 1 . . . D 8 DT H2' . 18638 1 122 . 2 2 8 8 DT H3' H 1 4.859 . . 1 . . . D 8 DT H3' . 18638 1 123 . 2 2 8 8 DT H6 H 1 7.295 . . 1 . . . D 8 DT H6 . 18638 1 124 . 2 2 8 8 DT H71 H 1 1.305 . . 1 . . . D 8 DT H71 . 18638 1 125 . 2 2 8 8 DT H72 H 1 1.305 . . 1 . . . D 8 DT H71 . 18638 1 126 . 2 2 8 8 DT H73 H 1 1.305 . . 1 . . . D 8 DT H71 . 18638 1 127 . 2 2 9 9 DA H1' H 1 6.168 . . 1 . . . D 9 DA H1' . 18638 1 128 . 2 2 9 9 DA H2 H 1 7.516 . . 1 . . . D 9 DA H2 . 18638 1 129 . 2 2 9 9 DA H2' H 1 2.627 . . 1 . . . D 9 DA H2' . 18638 1 130 . 2 2 9 9 DA H3' H 1 4.983 . . 1 . . . D 9 DA H3' . 18638 1 131 . 2 2 9 9 DA H4' H 1 4.367 . . 1 . . . D 9 DA H4' . 18638 1 132 . 2 2 9 9 DA H8 H 1 8.230 . . 1 . . . D 9 DA H8 . 18638 1 133 . 2 2 10 10 DC H1' H 1 5.630 . . 1 . . . D 10 DC H1' . 18638 1 134 . 2 2 10 10 DC H2' H 1 1.827 . . 1 . . . D 10 DC H2' . 18638 1 135 . 2 2 10 10 DC H3' H 1 4.746 . . 1 . . . D 10 DC H3' . 18638 1 136 . 2 2 10 10 DC H5 H 1 5.294 . . 1 . . . D 10 DC H5 . 18638 1 137 . 2 2 10 10 DC H6 H 1 7.241 . . 1 . . . D 10 DC H6 . 18638 1 138 . 2 2 11 11 DG H1' H 1 6.093 . . 1 . . . D 11 DG H1' . 18638 1 139 . 2 2 11 11 DG H2' H 1 2.541 . . 1 . . . D 11 DG H2' . 18638 1 140 . 2 2 11 11 DG H3' H 1 4.611 . . 1 . . . D 11 DG H3' . 18638 1 141 . 2 2 11 11 DG H4' H 1 4.124 . . 1 . . . D 11 DG H4' . 18638 1 142 . 2 2 11 11 DG H8 H 1 7.844 . . 1 . . . D 11 DG H8 . 18638 1 stop_ save_