data_16223 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16223 _Entry.Title ; Aflatoxin Formamidopyrimidine alpha anomer in single strand DNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-03-24 _Entry.Accession_date 2009-03-24 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _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 Kyle Brown . L. . 16223 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' . 16223 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Aflatoxin . 16223 'alpha anomer' . 16223 DNA . 16223 Formamidopyrimidine . 16223 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16223 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 46 16223 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-07-16 2009-03-24 update BMRB 'update DNA residue label to two-letter code' 16223 1 . . 2009-11-23 2009-03-24 orignal author 'original release' 16223 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16222 5'-D(*DCP*DTP*DAP*DTP*(FAG)P*DAP*DTP*DTP*DCP*DA)-3' 16223 PDB 2KH4 'BMRB Entry Tracking System' 16223 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16223 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19831353 _Citation.Full_citation . _Citation.Title 'Structural perturbations induced by the alpha-anomer of the aflatoxin B(1) formamidopyrimidine adduct in duplex and single-strand DNA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 131 _Citation.Journal_issue 44 _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 16096 _Citation.Page_last 16107 _Citation.Year 2009 _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 Kyle Brown . L. . 16223 1 2 Markus Voehler . W. . 16223 1 3 Shane Magee . M. . 16223 1 4 Constance Harris . M. . 16223 1 5 Thomas Harris . M. . 16223 1 6 Michael Stone . P. . 16223 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Aflatoxin 16223 1 DNA 16223 1 Formamidopyrimidine 16223 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16223 _Assembly.ID 1 _Assembly.Name 5'-D(*DCP*DTP*(FAG)P*DA)-3' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'DNA (5'-D(*DCP*DTP*(FAG)P*DA)-3')' 1 $DNA_(5'-D(*DCP*DTP*(FAG)P*DA)-3') A . yes native no no . . . 16223 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*DCP*DTP*(FAG)P*DA)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*DCP*DTP*(FAG)P*DA)-3') _Entity.Entry_ID 16223 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*DCP*DTP*(FAG)P*DA)-3') _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 CTXA _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 4 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1537.133 _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 . 16223 1 2 . DT . 16223 1 3 . FAG . 16223 1 4 . DA . 16223 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 16223 1 . DT 2 2 16223 1 . FAG 3 3 16223 1 . DA 4 4 16223 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16223 _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 $DNA_(5'-D(*DCP*DTP*(FAG)P*DA)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16223 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 16223 _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 $DNA_(5'-D(*DCP*DTP*(FAG)P*DA)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16223 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FAG _Chem_comp.Entry_ID 16223 _Chem_comp.ID FAG _Chem_comp.Provenance . _Chem_comp.Name '[1',2'-DIDEOXY[2-AMINO-5-([9-HYDROXY-AFLATOXINB2-8-YL]-FORMYL-AMINO)-6-OXO-1,6-IHYDRO-PYRIMIDIN-4-YLAMINO]-RIBOFURANOSE]-5-MONOPHOSPHATE GROUP' _Chem_comp.Type 'DNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code FAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-15 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FAG _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C27 H28 N5 O15 P' _Chem_comp.Formula_weight 693.509 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1HM1 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 18 19:04:00 2008 ; _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 ATYDIVLPRYGUHN-GXDHMYSFDW InChIKey InChI 1.02b 16223 FAG COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(C(OC5O2)N(C=O)C6=C(N=C(NC6=O)N)NC7CC(C(O7)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 16223 FAG COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H]([C@@H](O[C@@H]5O2)N(C=O)C6=C(N=C(NC6=O)N)N[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16223 FAG COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)N=C(N)NC6=O SMILES_CANONICAL CACTVS 3.341 16223 FAG COc1cc2O[CH]3O[CH]([CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[CH]7C[CH](O)[CH](CO[P](O)(O)=O)O7)N=C(N)NC6=O SMILES CACTVS 3.341 16223 FAG InChI=1/C27H28N5O15P/c1-42-11-5-12-17(21-16(11)8-2-3-9(34)15(8)25(38)46-21)18-20(36)24(47-26(18)45-12)32(7-33)19-22(30-27(28)31-23(19)37)29-14-4-10(35)13(44-14)6-43-48(39,40)41/h5,7,10,13-14,18,20,24,26,35-36H,2-4,6H2,1H3,(H2,39,40,41)(H4,28,29,30,31,37)/t10-,13+,14+,18+,20+,24+,26-/m0/s1/f/h29,31,39-40H,28H2 InChI InChI 1.02b 16223 FAG O=P(O)(O)OCC7OC(NC=1N=C(N)NC(=O)C=1N(C=O)C5OC6Oc4cc(OC)c3c(OC(=O)C=2C(=O)CCC=23)c4C6C5O)CC7O SMILES ACDLabs 10.04 16223 FAG 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 N-(2-amino-5-{formyl[(6aS,8R,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-8-yl]amino}-6-oxo-1,6-dihydropyrimidin-4-yl)-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine 'SYSTEMATIC NAME' ACDLabs 10.04 16223 FAG 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 C3A . C3A . . C . . N 0 . . . . no no . . . . 1.990 . 3.386 . 0.495 . 9.374 4.011 -0.783 1 . 16223 FAG C3 . C3 . . C . . N 0 . . . . no no . . . . 2.858 . 3.456 . -0.705 . 10.857 3.985 -0.613 2 . 16223 FAG C2A . C2A . . C . . N 0 . . . . no no . . . . 4.284 . 3.252 . -0.119 . 11.185 5.330 0.032 3 . 16223 FAG C1 . C1 . . C . . N 0 . . . . no no . . . . 4.081 . 3.069 . 1.411 . 9.838 5.983 0.169 4 . 16223 FAG O1 . O1 . . O . . N 0 . . . . no no . . . . 4.959 . 2.882 . 2.207 . 9.646 7.090 0.650 5 . 16223 FAG P . P . . P . . N 0 . . . . no no . . . . -8.665 . 4.503 . 0.733 . 7.026 2.254 3.364 6 . 16223 FAG O1P . O1P . . O . . N 0 . . . . no no . . . . -10.070 . 4.493 . 0.268 . 6.524 3.358 4.248 7 . 16223 FAG O2P . O2P . . O . . N 0 . . . . no no . . . . -8.355 . 4.300 . 2.167 . 6.180 2.017 2.006 8 . 16223 FAG O5' . O5' . . O . . N 0 . . . . no no . . . . -7.843 . 3.428 . -0.117 . 7.064 0.789 4.053 9 . 16223 FAG C5' . C5' . . C . . N 0 . . . . no no . . . . -7.411 . 3.795 . -1.422 . 7.526 -0.308 3.282 10 . 16223 FAG C4' . C4' . . C . . R 0 . . . . no no . . . . -7.200 . 2.608 . -2.319 . 6.827 -1.574 3.760 11 . 16223 FAG O4' . O4' . . O . . N 0 . . . . no no . . . . -5.820 . 2.201 . -2.252 . 5.414 -1.414 3.527 12 . 16223 FAG C1' . C1' . . C . . R 0 . . . . no no . . . . -5.736 . 1.005 . -1.458 . 5.012 -2.269 2.448 13 . 16223 FAG N9 . N9 . . N . . N 0 . . . . no no . . . . -4.700 . 1.125 . -0.439 . 4.225 -1.517 1.515 14 . 16223 FAG C4 . C4 . . C . . N 0 . . . . no no . . . . -3.388 . 1.409 . -0.722 . 3.671 -2.139 0.416 15 . 16223 FAG N3 . N3 . . N . . N 0 . . . . no no . . . . -2.947 . 1.695 . -1.978 . 3.894 -3.498 0.241 16 . 16223 FAG C2 . C2 . . C . . N 0 . . . . no no . . . . -1.643 . 1.472 . -2.137 . 3.382 -4.109 -0.788 17 . 16223 FAG N2 . N2 . . N . . N 0 . . . . no no . . . . -1.070 . 1.651 . -3.326 . 3.567 -5.448 -1.014 18 . 16223 FAG N1 . N1 . . N . . N 0 . . . . no no . . . . -0.827 . 1.025 . -1.135 . 2.614 -3.444 -1.725 19 . 16223 FAG C6 . C6 . . C . . N 0 . . . . no no . . . . -1.227 . 0.762 . 0.158 . 2.330 -2.099 -1.650 20 . 16223 FAG O6 . O6 . . O . . N 0 . . . . no no . . . . -0.406 . 0.378 . 0.984 . 1.651 -1.493 -2.473 21 . 16223 FAG C5 . C5 . . C . . N 0 . . . . no no . . . . -2.617 . 0.986 . 0.353 . 2.927 -1.426 -0.465 22 . 16223 FAG N7 . N7 . . N . . N 0 . . . . no no . . . . -3.052 . 0.875 . 1.675 . 2.672 -0.074 -0.343 23 . 16223 FAG C8 . C8 . . C . . N 0 . . . . no no . . . . -3.698 . -0.333 . 1.840 . 2.004 0.396 0.791 24 . 16223 FAG O8 . O8 . . O . . N 0 . . . . no no . . . . -3.123 . -1.366 . 1.639 . 1.708 1.560 1.039 25 . 16223 FAG C2' . C2' . . C . . N 0 . . . . no no . . . . -7.107 . 0.797 . -0.860 . 6.276 -2.840 1.827 26 . 16223 FAG C3' . C3' . . C . . S 0 . . . . no no . . . . -8.033 . 1.467 . -1.820 . 7.249 -2.813 2.983 27 . 16223 FAG O3' . O3' . . O . . N 0 . . . . no no . . . . -8.467 . 0.618 . -2.906 . 7.070 -3.975 3.789 28 . 16223 FAG C8A . C8A . . C . . R 0 . . . . no no . . . . -3.559 . 1.763 . 2.596 . 3.098 0.818 -1.383 29 . 16223 FAG C9 . C9 . . C . . R 0 . . . . no no . . . . -2.647 . 2.490 . 3.641 . 4.143 1.807 -0.901 30 . 16223 FAG O9 . O9 . . O . . N 0 . . . . no no . . . . -3.330 . 2.913 . 4.803 . 3.543 2.982 -0.385 31 . 16223 FAG C9A . C9A . . C . . R 0 . . . . no no . . . . -2.447 . 3.661 . 2.636 . 4.917 2.110 -2.167 32 . 16223 FAG C9B . C9B . . C . . N 0 . . . . yes no . . . . -1.406 . 3.631 . 1.619 . 6.385 2.156 -1.995 33 . 16223 FAG O7 . O7 . . O . . N 0 . . . . no no . . . . -4.299 . 3.006 . 2.547 . 3.707 0.056 -2.429 34 . 16223 FAG C6A . C6A . . C . . S 0 . . . . no no . . . . -3.627 . 3.939 . 2.024 . 4.786 0.821 -2.987 35 . 16223 FAG O6A . O6A . . O . . N 0 . . . . no no . . . . -3.422 . 3.975 . 0.660 . 6.033 0.085 -2.950 36 . 16223 FAG C5M . C5M . . C . . N 0 . . . . yes no . . . . -2.055 . 3.859 . 0.498 . 6.947 0.978 -2.455 37 . 16223 FAG C5B . C5B . . C . . N 0 . . . . yes no . . . . -1.476 . 3.895 . -0.679 . 8.308 0.740 -2.384 38 . 16223 FAG C4B . C4B . . C . . N 0 . . . . yes no . . . . -0.085 . 3.760 . -0.724 . 9.127 1.734 -1.837 39 . 16223 FAG O4 . O4 . . O . . N 0 . . . . no no . . . . 0.605 . 3.846 . -1.886 . 10.464 1.465 -1.795 40 . 16223 FAG CM . CM . . C . . N 0 . . . . no no . . . . 0.003 . 4.273 . -3.100 . 10.958 0.824 -0.621 41 . 16223 FAG C4A . C4A . . C . . N 0 . . . . yes no . . . . 0.628 . 3.530 . 0.476 . 8.578 2.940 -1.366 42 . 16223 FAG CAA . CAA . . C . . N 0 . . . . yes no . . . . -0.061 . 3.462 . 1.674 . 7.194 3.136 -1.451 43 . 16223 FAG O10 . O10 . . O . . N 0 . . . . no no . . . . 0.598 . 3.246 . 2.858 . 6.587 4.322 -0.986 44 . 16223 FAG C11 . C11 . . C . . N 0 . . . . no no . . . . 2.003 . 3.088 . 2.898 . 7.329 5.359 -0.421 45 . 16223 FAG O11 . O11 . . O . . N 0 . . . . no no . . . . 2.508 . 2.900 . 3.970 . 6.810 6.390 -0.013 46 . 16223 FAG CBA . CBA . . C . . N 0 . . . . no no . . . . 2.676 . 3.174 . 1.634 . 8.769 5.120 -0.354 47 . 16223 FAG H31 . H31 . . H . . N 0 . . . . no no . . . . 2.740 . 4.424 . -1.203 . 11.172 3.160 0.035 48 . 16223 FAG H32 . H32 . . H . . N 0 . . . . no no . . . . 2.613 . 2.649 . -1.392 . 11.371 3.883 -1.575 49 . 16223 FAG H2A1 . H2A1 . . H . . N 0 . . . . no no . . . . 4.928 . 4.136 . -0.299 . 11.831 5.935 -0.610 50 . 16223 FAG H2A2 . H2A2 . . H . . N 0 . . . . no no . . . . 4.740 . 2.350 . -0.547 . 11.642 5.201 1.018 51 . 16223 FAG HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . -7.453 . 4.306 . 2.465 . 5.963 2.790 1.442 52 . 16223 FAG H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . -6.478 . 4.344 . -1.331 . 7.299 -0.123 2.229 53 . 16223 FAG H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . -8.172 . 4.418 . -1.866 . 8.607 -0.401 3.409 54 . 16223 FAG H4' . H4' . . H . . N 0 . . . . no no . . . . -7.466 . 2.855 . -3.345 . 6.980 -1.690 4.837 55 . 16223 FAG H1' . H1' . . H . . N 0 . . . . no no . . . . -5.488 . 0.168 . -2.109 . 4.400 -3.069 2.878 56 . 16223 FAG HN9 . HN9 . . H . . N 0 . . . . no no . . . . -4.992 . 1.168 . 0.525 . 4.044 -0.552 1.603 57 . 16223 FAG HN21 . HN21 . . H . . N 0 . . . . no no . . . . -1.623 . 1.957 . -4.113 . 3.846 -6.021 -0.251 58 . 16223 FAG HN22 . HN22 . . H . . N 0 . . . . no no . . . . -0.082 . 1.475 . -3.438 . 3.415 -5.797 -1.932 59 . 16223 FAG H1 . H1 . . H . . N 0 . . . . no no . . . . 0.148 . 0.867 . -1.333 . 2.241 -3.973 -2.507 60 . 16223 FAG H8 . H8 . . H . . N 0 . . . . no no . . . . -4.729 . -0.320 . 2.170 . 1.742 -0.408 1.499 61 . 16223 FAG H2'1 . H2'1 . . H . . N 0 . . . . no no . . . . -7.161 . 1.271 . 0.113 . 6.638 -2.189 1.022 62 . 16223 FAG H2'2 . H2'2 . . H . . N 0 . . . . no no . . . . -7.345 . -0.239 . -0.783 . 6.106 -3.838 1.411 63 . 16223 FAG H3' . H3' . . H . . N 0 . . . . no no . . . . -8.889 . 1.869 . -1.284 . 8.295 -2.793 2.666 64 . 16223 FAG HO3' . HO3' . . H . . N 0 . . . . no no . . . . -8.995 . -0.105 . -2.589 . 6.113 -4.147 3.839 65 . 16223 FAG H8A . H8A . . H . . N 0 . . . . no no . . . . -4.269 . 1.264 . 3.204 . 2.204 1.314 -1.776 66 . 16223 FAG H9 . H9 . . H . . N 0 . . . . no no . . . . -1.711 . 1.950 . 3.822 . 4.778 1.375 -0.118 67 . 16223 FAG HO9 . HO9 . . H . . N 0 . . . . no no . . . . -2.774 . 3.540 . 5.271 . 2.840 2.691 0.215 68 . 16223 FAG H9A . H9A . . H . . N 0 . . . . no no . . . . -2.201 . 4.511 . 3.243 . 4.532 2.979 -2.712 69 . 16223 FAG H6A . H6A . . H . . N 0 . . . . no no . . . . -3.976 . 4.877 . 2.374 . 4.553 1.032 -4.037 70 . 16223 FAG H5B . H5B . . H . . N 0 . . . . no no . . . . -2.094 . 4.078 . -1.524 . 8.738 -0.190 -2.739 71 . 16223 FAG HM1 . HM1 . . H . . N 0 . . . . no no . . . . 0.557 . 3.858 . -3.945 . 11.057 -0.248 -0.805 72 . 16223 FAG HM2 . HM2 . . H . . N 0 . . . . no no . . . . 0.025 . 5.360 . -3.158 . 10.269 1.001 0.209 73 . 16223 FAG HM3 . HM3 . . H . . N 0 . . . . no no . . . . -1.029 . 3.930 . -3.145 . 11.937 1.241 -0.374 74 . 16223 FAG O3P . O3P . . O . . N 0 . . . . no yes . . . . . . . . . . 8.541 2.441 2.831 75 . 16223 FAG HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . . . . . . . 8.806 3.304 2.447 76 . 16223 FAG 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 C3A C3 no N 1 . 16223 FAG 2 . SING C3A C4A no N 2 . 16223 FAG 3 . DOUB C3A CBA no N 3 . 16223 FAG 4 . SING C3 C2A no N 4 . 16223 FAG 5 . SING C3 H31 no N 5 . 16223 FAG 6 . SING C3 H32 no N 6 . 16223 FAG 7 . SING C2A C1 no N 7 . 16223 FAG 8 . SING C2A H2A1 no N 8 . 16223 FAG 9 . SING C2A H2A2 no N 9 . 16223 FAG 10 . DOUB C1 O1 no N 10 . 16223 FAG 11 . SING C1 CBA no N 11 . 16223 FAG 12 . DOUB P O1P no N 12 . 16223 FAG 13 . SING P O2P no N 13 . 16223 FAG 14 . SING P O5' no N 14 . 16223 FAG 15 . SING O2P HOP2 no N 15 . 16223 FAG 16 . SING O5' C5' no N 16 . 16223 FAG 17 . SING C5' C4' no N 17 . 16223 FAG 18 . SING C5' H5'1 no N 18 . 16223 FAG 19 . SING C5' H5'2 no N 19 . 16223 FAG 20 . SING C4' O4' no N 20 . 16223 FAG 21 . SING C4' C3' no N 21 . 16223 FAG 22 . SING C4' H4' no N 22 . 16223 FAG 23 . SING O4' C1' no N 23 . 16223 FAG 24 . SING C1' N9 no N 24 . 16223 FAG 25 . SING C1' C2' no N 25 . 16223 FAG 26 . SING C1' H1' no N 26 . 16223 FAG 27 . SING N9 C4 no N 27 . 16223 FAG 28 . SING N9 HN9 no N 28 . 16223 FAG 29 . SING C4 N3 no N 29 . 16223 FAG 30 . DOUB C4 C5 no N 30 . 16223 FAG 31 . DOUB N3 C2 no N 31 . 16223 FAG 32 . SING C2 N2 no N 32 . 16223 FAG 33 . SING C2 N1 no N 33 . 16223 FAG 34 . SING N2 HN21 no N 34 . 16223 FAG 35 . SING N2 HN22 no N 35 . 16223 FAG 36 . SING N1 C6 no N 36 . 16223 FAG 37 . SING N1 H1 no N 37 . 16223 FAG 38 . DOUB C6 O6 no N 38 . 16223 FAG 39 . SING C6 C5 no N 39 . 16223 FAG 40 . SING C5 N7 no N 40 . 16223 FAG 41 . SING N7 C8 no N 41 . 16223 FAG 42 . SING N7 C8A no N 42 . 16223 FAG 43 . DOUB C8 O8 no N 43 . 16223 FAG 44 . SING C8 H8 no N 44 . 16223 FAG 45 . SING C2' C3' no N 45 . 16223 FAG 46 . SING C2' H2'1 no N 46 . 16223 FAG 47 . SING C2' H2'2 no N 47 . 16223 FAG 48 . SING C3' O3' no N 48 . 16223 FAG 49 . SING C3' H3' no N 49 . 16223 FAG 50 . SING O3' HO3' no N 50 . 16223 FAG 51 . SING C8A C9 no N 51 . 16223 FAG 52 . SING C8A O7 no N 52 . 16223 FAG 53 . SING C8A H8A no N 53 . 16223 FAG 54 . SING C9 O9 no N 54 . 16223 FAG 55 . SING C9 C9A no N 55 . 16223 FAG 56 . SING C9 H9 no N 56 . 16223 FAG 57 . SING O9 HO9 no N 57 . 16223 FAG 58 . SING C9A C9B no N 58 . 16223 FAG 59 . SING C9A C6A no N 59 . 16223 FAG 60 . SING C9A H9A no N 60 . 16223 FAG 61 . DOUB C9B C5M no N 61 . 16223 FAG 62 . SING C9B CAA yes N 62 . 16223 FAG 63 . SING O7 C6A yes N 63 . 16223 FAG 64 . SING C6A O6A no N 64 . 16223 FAG 65 . SING C6A H6A no N 65 . 16223 FAG 66 . SING O6A C5M no N 66 . 16223 FAG 67 . SING C5M C5B no N 67 . 16223 FAG 68 . DOUB C5B C4B yes N 68 . 16223 FAG 69 . SING C5B H5B yes N 69 . 16223 FAG 70 . SING C4B O4 no N 70 . 16223 FAG 71 . SING C4B C4A no N 71 . 16223 FAG 72 . SING O4 CM yes N 72 . 16223 FAG 73 . SING CM HM1 no N 73 . 16223 FAG 74 . SING CM HM2 no N 74 . 16223 FAG 75 . SING CM HM3 no N 75 . 16223 FAG 76 . DOUB C4A CAA no N 76 . 16223 FAG 77 . SING CAA O10 yes N 77 . 16223 FAG 78 . SING O10 C11 no N 78 . 16223 FAG 79 . DOUB C11 O11 no N 79 . 16223 FAG 80 . SING C11 CBA no N 80 . 16223 FAG 81 . SING P O3P no N 81 . 16223 FAG 82 . SING O3P HOP3 no N 82 . 16223 FAG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16223 _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 'DNA (5'-D(*DCP*DTP*(FAG)P*DA)-3')' 'natural abundance' . . 1 $DNA_(5'-D(*DCP*DTP*(FAG)P*DA)-3') . . 0.4 . . mM . . . . 16223 1 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16223 1 3 'Sodium Phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16223 1 4 NaCl 'natural abundance' . . . . . . 0.1 . . M . . . . 16223 1 5 NaN3 'natural abundance' . . . . . . 10 . . uM . . . . 16223 1 6 Na2EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 16223 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16223 _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 'DNA (5'-D(*DCP*DTP*(FAG)P*DA)-3')' 'natural abundance' . . 1 $DNA_(5'-D(*DCP*DTP*(FAG)P*DA)-3') . . 0.4 . . mM . . . . 16223 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16223 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16223 2 4 'Sodium Phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16223 2 5 NaCl 'natural abundance' . . . . . . 0.1 . . M . . . . 16223 2 6 NaN3 'natural abundance' . . . . . . 10 . . uM . . . . 16223 2 7 Na2EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 16223 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 16223 _Sample_condition_list.ID 1 _Sample_condition_list.Details '0.1 M NaCl, 10 uM NaN3, 50 uM Na2EDTA, 20 mM Sodium Phosphate' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 16223 1 pH 8.7 . pH 16223 1 pressure 1 . atm 16223 1 temperature 278 . K 16223 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 16223 _Software.ID 1 _Software.Name AMBER _Software.Version 9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 16223 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16223 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16223 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16223 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16223 2 'data analysis' 16223 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16223 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16223 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16223 3 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 16223 _Software.ID 4 _Software.Name MARDIGRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Borgias, B.A. & James, T.L.' . . 16223 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'restraint generation' 16223 4 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 16223 _Software.ID 5 _Software.Name CORMA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'James T.L.' . . 16223 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 16223 5 stop_ save_ save_CURVES _Software.Sf_category software _Software.Sf_framecode CURVES _Software.Entry_ID 16223 _Software.ID 6 _Software.Name CURVES _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lavery, R. and Sklenar, H' . . 16223 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16223 6 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 16223 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Advance _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 16223 _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 Bruker Advance . 500 . . . 16223 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 16223 _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 . . . . . . . . . . . . . . . . 16223 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16223 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16223 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 16223 _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 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 16223 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 16223 _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' . . . 16223 1 2 '2D 1H-1H COSY' . . . 16223 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 5.808 0.004 . 1 . . . . 1 C H1' . 16223 1 2 . 1 1 1 1 DC H2' H 1 2.016 0.002 . 1 . . . . 1 C H2' . 16223 1 3 . 1 1 1 1 DC H2'' H 1 2.402 0.007 . 1 . . . . 1 C H2'' . 16223 1 4 . 1 1 1 1 DC H3' H 1 4.531 0.003 . 1 . . . . 1 C H3' . 16223 1 5 . 1 1 1 1 DC H4' H 1 3.924 0.004 . 1 . . . . 1 C H4' . 16223 1 6 . 1 1 1 1 DC H5 H 1 5.544 0.000 . 1 . . . . 1 C H5 . 16223 1 7 . 1 1 1 1 DC H5' H 1 3.576 0.003 . 1 . . . . 1 C H5' . 16223 1 8 . 1 1 1 1 DC H6 H 1 7.477 0.003 . 1 . . . . 1 C H6 . 16223 1 9 . 1 1 2 2 DT H1' H 1 6.194 0.001 . 1 . . . . 2 T H1' . 16223 1 10 . 1 1 2 2 DT H2' H 1 2.212 0.002 . 1 . . . . 2 T H2' . 16223 1 11 . 1 1 2 2 DT H2'' H 1 2.370 0.015 . 1 . . . . 2 T H2'' . 16223 1 12 . 1 1 2 2 DT H3' H 1 4.707 0.002 . 1 . . . . 2 T H3' . 16223 1 13 . 1 1 2 2 DT H4' H 1 4.275 0.004 . 1 . . . . 2 T H4' . 16223 1 14 . 1 1 2 2 DT H5' H 1 3.915 0.010 . 1 . . . . 2 T H5' . 16223 1 15 . 1 1 2 2 DT H5'' H 1 3.885 0.002 . 1 . . . . 2 T H5'' . 16223 1 16 . 1 1 2 2 DT H6 H 1 7.543 0.002 . 1 . . . . 2 T H6 . 16223 1 17 . 1 1 2 2 DT H71 H 1 1.704 0.000 . 1 . . . . 2 T H7 . 16223 1 18 . 1 1 2 2 DT H72 H 1 1.704 0.000 . 1 . . . . 2 T H7 . 16223 1 19 . 1 1 2 2 DT H73 H 1 1.704 0.000 . 1 . . . . 2 T H7 . 16223 1 20 . 1 1 3 3 FAG H1' H 1 5.620 0.002 . 1 . . . . 3 FAG H1' . 16223 1 21 . 1 1 3 3 FAG H2' H 1 2.300 0.005 . 1 . . . . 3 FAG H2' . 16223 1 22 . 1 1 3 3 FAG H2'' H 1 1.878 0.001 . 1 . . . . 3 FAG H2'' . 16223 1 23 . 1 1 3 3 FAG H3' H 1 4.541 0.003 . 1 . . . . 3 FAG H3' . 16223 1 24 . 1 1 3 3 FAG H4' H 1 4.108 0.002 . 1 . . . . 3 FAG H4' . 16223 1 25 . 1 1 3 3 FAG H5' H 1 3.820 0.000 . 1 . . . . 3 FAG H5' . 16223 1 26 . 1 1 3 3 FAG H5'' H 1 3.737 0.005 . 1 . . . . 3 FAG H5'' . 16223 1 27 . 1 1 3 3 FAG H8 H 1 8.272 0.000 . 1 . . . . 3 FAG H8 . 16223 1 28 . 1 1 3 3 FAG H2a H 1 1.756 0.001 . 1 . . . . 3 FAG H2a . 16223 1 29 . 1 1 3 3 FAG H2b H 1 1.840 0.000 . 1 . . . . 3 FAG H2b . 16223 1 30 . 1 1 3 3 FAG H3a H 1 2.571 0.000 . 1 . . . . 3 FAG H3a . 16223 1 31 . 1 1 3 3 FAG H3b H 1 3.189 0.001 . 1 . . . . 3 FAG H3b . 16223 1 32 . 1 1 3 3 FAG H5 H 1 5.723 0.000 . 1 . . . . 3 FAG H5 . 16223 1 33 . 1 1 3 3 FAG H5B H 1 5.708 0.001 . 1 . . . . 3 FAG H5B . 16223 1 34 . 1 1 3 3 FAG H6a H 1 6.130 0.006 . 1 . . . . 3 FAG H6a . 16223 1 35 . 1 1 3 3 FAG H8A H 1 5.657 0.002 . 1 . . . . 3 FAG H8A . 16223 1 36 . 1 1 3 3 FAG H9 H 1 6.157 0.000 . 1 . . . . 3 FAG H9 . 16223 1 37 . 1 1 3 3 FAG H9a H 1 3.655 0.006 . 1 . . . . 3 FAG H9a . 16223 1 38 . 1 1 3 3 FAG Me H 1 3.757 0.001 . 1 . . . . 3 FAG Me . 16223 1 39 . 1 1 4 4 DA H1' H 1 6.268 0.001 . 1 . . . . 4 A H1' . 16223 1 40 . 1 1 4 4 DA H2' H 1 2.694 0.008 . 1 . . . . 4 A H2' . 16223 1 41 . 1 1 4 4 DA H2'' H 1 2.510 0.003 . 1 . . . . 4 A H2'' . 16223 1 42 . 1 1 4 4 DA H3' H 1 4.623 0.002 . 1 . . . . 4 A H3' . 16223 1 43 . 1 1 4 4 DA H4' H 1 4.174 0.003 . 1 . . . . 4 A H4' . 16223 1 44 . 1 1 4 4 DA H5' H 1 4.002 0.001 . 1 . . . . 4 A H5' . 16223 1 45 . 1 1 4 4 DA H5'' H 1 3.958 0.000 . 1 . . . . 4 A H5'' . 16223 1 46 . 1 1 4 4 DA H8 H 1 8.294 0.001 . 1 . . . . 4 A H8 . 16223 1 stop_ save_