data_19441 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19441 _Entry.Title ; NMR structure of spermine modified DNA duplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-20 _Entry.Accession_date 2013-08-20 _Entry.Last_release_date 2014-01-21 _Entry.Original_release_date 2014-01-21 _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 Jolanta Brzezinska . . . 19441 2 Zofia Gdaniec . . . 19441 3 Lukasz Popenda . . . 19441 4 Wojciech Markiewicz . T. . 19441 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' . 19441 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 19441 'DNA duplex' . 19441 'Nucelic acid' . 19441 poliamine . 19441 poliaminooligonucleotide . 19441 spermine . 19441 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 19441 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 164 19441 '31P chemical shifts' 14 19441 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 . . 2014-01-21 2013-08-20 original author . 19441 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2mcj 'BMRB Entry Tracking System' 19441 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19441 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24361616 _Citation.Full_citation . _Citation.Title 'Polyaminooligonucleotide: NMR structure of duplex DNA containing a nucleoside with spermine residue, N-[4,9,13-triazatridecan-1-yl]-2'-deoxycytidine' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full . _Citation.Journal_volume 1840 _Citation.Journal_issue 3 _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 1163 _Citation.Page_last 1170 _Citation.Year 2014 _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 Jolanta Brzezinska . . . 19441 1 2 Zofia Gdaniec . . . 19441 1 3 Lukasz Popenda . . . 19441 1 4 Wojciech Markiewicz . T. . 19441 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19441 _Assembly.ID 1 _Assembly.Name 'spermine modified DNA duplex' _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 'DNA (5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3')' 1 $DNA_(5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3') A . yes native no no . . . 19441 1 2 'DNA (5'-D(*CP*AP*GP*(N4S)P*CP*GP*AP*C)-3')' 2 $DNA_(5'-D(*CP*AP*GP*(N4S)P*CP*GP*AP*C)-3') B . yes native no no . . . 19441 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3') _Entity.Entry_ID 19441 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-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 GTCGGCTG _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 N4S _Entity.Nonpolymer_comp_label $chem_comp_N4S _Entity.Number_of_monomers 8 _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 2458.635 _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 . 19441 1 2 . DT . 19441 1 3 . DC . 19441 1 4 . DG . 19441 1 5 . DG . 19441 1 6 . DC . 19441 1 7 . DT . 19441 1 8 . DG . 19441 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 . DG 1 1 19441 1 . DT 2 2 19441 1 . DC 3 3 19441 1 . DG 4 4 19441 1 . DG 5 5 19441 1 . DC 6 6 19441 1 . DT 7 7 19441 1 . DG 8 8 19441 1 stop_ save_ save_DNA_(5'-D(*CP*AP*GP*(N4S)P*CP*GP*AP*C)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*CP*AP*GP*(N4S)P*CP*GP*AP*C)-3') _Entity.Entry_ID 19441 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*CP*AP*GP*(N4S)P*CP*GP*AP*C)-3') _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 CAGXCGAC _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 N4S _Entity.Nonpolymer_comp_label $chem_comp_N4S _Entity.Number_of_monomers 8 _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 2107.429 _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 . 19441 2 2 . DA . 19441 2 3 . DG . 19441 2 4 . N4S . 19441 2 5 . DC . 19441 2 6 . DG . 19441 2 7 . DA . 19441 2 8 . DC . 19441 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 . DC 1 1 19441 2 . DA 2 2 19441 2 . DG 3 3 19441 2 . N4S 4 4 19441 2 . DC 5 5 19441 2 . DG 6 6 19441 2 . DA 7 7 19441 2 . DC 8 8 19441 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 19441 _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 2 $DNA_(5'-D(*CP*AP*GP*(N4S)P*CP*GP*AP*C)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19441 1 2 1 $DNA_(5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19441 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 19441 _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 2 $DNA_(5'-D(*CP*AP*GP*(N4S)P*CP*GP*AP*C)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'synthesized using phosphoramidite chemistry' . . 19441 1 2 1 $DNA_(5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'synthesized using phosphoramidite chemistry' . . 19441 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_N4S _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_N4S _Chem_comp.Entry_ID 19441 _Chem_comp.ID N4S _Chem_comp.Provenance PDB _Chem_comp.Name 'N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2'-deoxycytidine 5'-(dihydrogen phosphate)' _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code N4S _Chem_comp.PDB_code N4S _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-09-10 _Chem_comp.Modified_date 2013-09-10 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code N4S _Chem_comp.Number_atoms_all 70 _Chem_comp.Number_atoms_nh 33 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C19H37N6O7P/c20-6-3-9-21-7-1-2-8-22-10-4-11-23-17-5-12-25(19(27)24-17)18-13-15(26)16(32-18)14-31-33(28,29)30/h5,12,15-16,18,21-22,26H,1-4,6-11,13-14,20H2,(H,23,24,27)(H2,28,29,30)/t15-,16+,18+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C19 H37 N6 O7 P' _Chem_comp.Formula_weight 492.507 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2MCJ _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 BLNZPBQNKBWMDS-LZLYRXPVSA-N InChIKey InChI 1.03 19441 N4S C1C(C(OC1N2C=CC(=NC2=O)NCCCNCCCCNCCCN)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 19441 N4S C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NCCCNCCCCNCCCN)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19441 N4S InChI=1S/C19H37N6O7P/c20-6-3-9-21-7-1-2-8-22-10-4-11-23-17-5-12-25(19(27)24-17)18-13-15(26)16(32-18)14-31-33(28,29)30/h5,12,15-16,18,21-22,26H,1-4,6-11,13-14,20H2,(H,23,24,27)(H2,28,29,30)/t15-,16+,18+/m0/s1 InChI InChI 1.03 19441 N4S NCCCNCCCCNCCCNC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 SMILES_CANONICAL CACTVS 3.385 19441 N4S NCCCNCCCCNCCCNC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 SMILES CACTVS 3.385 19441 N4S O=P(O)(O)OCC2OC(N1C(=O)N=C(NCCCNCCCCNCCCN)C=C1)CC2O SMILES ACDLabs 12.01 19441 N4S 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 '[(2R,3S,5R)-5-[4-[3-[4-(3-azanylpropylamino)butylamino]propylamino]-2-oxidanylidene-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19441 N4S 'N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2'-deoxycytidine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 12.01 19441 N4S 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 P P P P . P . . N 0 . . . 1 no no . . . . 35.962 . -5.359 . 1.654 . -7.620 -3.163 0.480 1 . 19441 N4S OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 37.182 . -4.682 . 2.148 . -8.356 -3.438 1.884 2 . 19441 N4S OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 35.000 . -4.618 . 0.806 . -8.494 -3.602 -0.631 3 . 19441 N4S C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 37.446 . -7.533 . 1.383 . -6.762 -1.010 -0.851 4 . 19441 N4S O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 36.412 . -6.689 . 0.861 . -7.316 -1.588 0.332 5 . 19441 N4S C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 37.892 . -8.586 . 0.367 . -6.603 0.499 -0.655 6 . 19441 N4S O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 36.758 . -9.362 . -0.047 . -5.576 0.780 0.320 7 . 19441 N4S C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 38.524 . -8.010 . -0.899 . -6.070 1.164 -1.949 8 . 19441 N4S O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 39.541 . -8.912 . -1.368 . -7.143 1.492 -2.834 9 . 19441 N4S C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . 37.358 . -7.966 . -1.871 . -5.395 2.445 -1.401 10 . 19441 N4S C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 36.550 . -9.182 . -1.453 . -5.133 2.127 0.088 11 . 19441 N4S N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 35.100 . -9.047 . -1.676 . -3.701 2.239 0.377 12 . 19441 N4S C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 34.450 . -10.090 . -2.316 . -2.833 1.393 -0.207 13 . 19441 N4S O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 35.075 . -11.082 . -2.682 . -3.249 0.539 -0.972 14 . 19441 N4S N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 33.116 . -9.980 . -2.525 . -1.526 1.472 0.038 15 . 19441 N4S C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 32.438 . -8.898 . -2.128 . -1.046 2.391 0.866 16 . 19441 N4S N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . 31.135 . -8.847 . -2.356 . 0.305 2.464 1.110 17 . 19441 N4S C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 33.104 . -7.816 . -1.469 . -1.930 3.292 1.494 18 . 19441 N4S C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 34.428 . -7.933 . -1.264 . -3.255 3.202 1.231 19 . 19441 N4S CA CA CA CA . C . . N 0 . . . 1 no no . . . . 30.328 . -7.668 . -1.936 . 1.220 1.525 0.455 20 . 19441 N4S CB CB CB CB . C . . N 0 . . . 1 no no . . . . 29.093 . -7.531 . -2.835 . 2.655 1.820 0.896 21 . 19441 N4S CC CC CC CC . C . . N 0 . . . 1 no no . . . . 29.515 . -7.034 . -4.226 . 3.610 0.840 0.211 22 . 19441 N4S CE CE CE CE . C . . N 0 . . . 1 no no . . . . 28.580 . -6.367 . -6.374 . 5.935 0.199 -0.004 23 . 19441 N4S CF CF CF CF . C . . N 0 . . . 1 no no . . . . 27.943 . -4.989 . -6.094 . 7.356 0.525 0.459 24 . 19441 N4S CG CG CG CG . C . . N 0 . . . 1 no no . . . . 26.484 . -4.964 . -6.588 . 8.343 -0.437 -0.206 25 . 19441 N4S CH CH CH CH . C . . N 0 . . . 1 no no . . . . 25.741 . -3.738 . -6.014 . 9.764 -0.112 0.258 26 . 19441 N4S CJ CJ CJ CJ . C . . N 0 . . . 1 no no . . . . 25.154 . -1.420 . -6.490 . 12.089 -0.752 0.042 27 . 19441 N4S CK CK CK CK . C . . N 0 . . . 1 no no . . . . 23.742 . -1.429 . -5.868 . 13.044 -1.733 -0.642 28 . 19441 N4S CL CL CL CL . C . . N 0 . . . 1 no no . . . . 23.309 . 0.004 . -5.504 . 14.479 -1.438 -0.202 29 . 19441 N4S ND ND ND ND . N . . N 0 . . . 1 no no . . . . 28.422 . -7.259 . -5.201 . 4.988 1.123 0.634 30 . 19441 N4S NI NI NI NI . N . . N 0 . . . 1 no no . . . . 25.473 . -2.743 . -7.082 . 10.711 -1.036 -0.380 31 . 19441 N4S NM NM NM NM . N . . N 0 . . . 1 no no . . . . 22.132 . -0.029 . -4.612 . 15.396 -2.379 -0.858 32 . 19441 N4S H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 37.196 . -3.785 . 1.834 . -8.570 -4.368 2.041 33 . 19441 N4S H5'' H5'' H5'' H5'' . H . . N 0 . . . 0 no no . . . . 37.068 . -8.043 . 2.281 . -5.787 -1.455 -1.051 34 . 19441 N4S H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 38.312 . -6.910 . 1.652 . -7.428 -1.199 -1.694 35 . 19441 N4S H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 38.629 . -9.243 . 0.852 . -7.550 0.948 -0.355 36 . 19441 N4S H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 38.919 . -7.000 . -0.713 . -5.341 0.523 -2.445 37 . 19441 N4S H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 40.261 . -8.927 . -0.749 . -6.860 1.911 -3.658 38 . 19441 N4S H2'' H2'' H2'' H2'' . H . . N 0 . . . 0 no no . . . . 37.702 . -8.054 . -2.912 . -4.456 2.635 -1.921 39 . 19441 N4S H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 36.776 . -7.040 . -1.754 . -6.064 3.300 -1.497 40 . 19441 N4S H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 36.923 . -10.059 . -2.002 . -5.695 2.816 0.718 41 . 19441 N4S H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 30.686 . -9.612 . -2.817 . 0.653 3.136 1.717 42 . 19441 N4S H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 32.563 . -6.938 . -1.148 . -1.555 4.046 2.171 43 . 19441 N4S H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 34.965 . -7.138 . -0.768 . -3.952 3.884 1.696 44 . 19441 N4S HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no no . . . . 30.941 . -6.759 . -2.018 . 0.956 0.505 0.736 45 . 19441 N4S HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no no . . . . 30.006 . -7.800 . -0.892 . 1.141 1.636 -0.626 46 . 19441 N4S HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 28.393 . -6.811 . -2.387 . 2.919 2.840 0.615 47 . 19441 N4S HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 28.601 . -8.510 . -2.931 . 2.734 1.709 1.977 48 . 19441 N4S HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 no no . . . . 30.411 . -7.582 . -4.552 . 3.346 -0.180 0.492 49 . 19441 N4S HC1 HC1 HC1 HC1 . H . . N 0 . . . 1 no no . . . . 29.741 . -5.959 . -4.175 . 3.532 0.951 -0.870 50 . 19441 N4S HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 28.087 . -6.823 . -7.245 . 5.873 0.306 -1.087 51 . 19441 N4S HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 29.651 . -6.234 . -6.586 . 5.688 -0.825 0.275 52 . 19441 N4S HF2 HF2 HF2 HF2 . H . . N 0 . . . 1 no no . . . . 28.517 . -4.211 . -6.618 . 7.604 1.549 0.181 53 . 19441 N4S HF1 HF1 HF1 HF1 . H . . N 0 . . . 1 no no . . . . 27.963 . -4.793 . -5.012 . 7.419 0.418 1.542 54 . 19441 N4S HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 26.474 . -4.912 . -7.687 . 8.095 -1.462 0.073 55 . 19441 N4S HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 25.975 . -5.882 . -6.260 . 8.280 -0.331 -1.289 56 . 19441 N4S HH1 HH1 HH1 HH1 . H . . N 0 . . . 1 no no . . . . 26.361 . -3.273 . -5.233 . 10.012 0.912 -0.021 57 . 19441 N4S HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 no no . . . . 24.786 . -4.066 . -5.577 . 9.826 -0.219 1.341 58 . 19441 N4S HJ2 HJ2 HJ2 HJ2 . H . . N 0 . . . 1 no no . . . . 25.892 . -1.186 . -5.708 . 12.167 -0.864 1.124 59 . 19441 N4S HJ1 HJ1 HJ1 HJ1 . H . . N 0 . . . 1 no no . . . . 25.198 . -0.652 . -7.276 . 12.353 0.267 -0.238 60 . 19441 N4S HK1 HK1 HK1 HK1 . H . . N 0 . . . 1 no no . . . . 23.029 . -1.851 . -6.592 . 12.780 -2.752 -0.361 61 . 19441 N4S HK2 HK2 HK2 HK2 . H . . N 0 . . . 1 no no . . . . 23.750 . -2.048 . -4.959 . 12.966 -1.621 -1.723 62 . 19441 N4S HL2 HL2 HL2 HL2 . H . . N 0 . . . 1 no no . . . . 24.138 . 0.515 . -4.993 . 14.743 -0.418 -0.482 63 . 19441 N4S HL1 HL1 HL1 HL1 . H . . N 0 . . . 1 no no . . . . 23.053 . 0.551 . -6.424 . 14.558 -1.549 0.880 64 . 19441 N4S HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 27.544 . -7.071 . -4.760 . 5.072 1.090 1.639 65 . 19441 N4S HI1 HI1 HI1 HI1 . H . . N 0 . . . 1 no no . . . . 24.698 . -3.052 . -7.633 . 10.627 -1.002 -1.385 66 . 19441 N4S HM3 HM3 HM3 HM3 . H . . N 0 . . . 1 no no . . . . 21.861 . 0.906 . -4.383 . 15.296 -2.341 -1.862 67 . 19441 N4S HM2 HM2 HM2 HM2 . H . . N 0 . . . 1 no no . . . . 21.376 . -0.492 . -5.075 . 16.351 -2.204 -0.584 68 . 19441 N4S OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . . . . . . . -6.235 -3.983 0.430 69 . 19441 N4S H7 H7 H7 H7 . H . . N 0 . . . 1 no yes . . . . . . . . . . -5.612 -3.746 1.130 70 . 19441 N4S 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 NI CJ no N 1 . 19441 N4S 2 . SING NI CH no N 2 . 19441 N4S 3 . SING CG CF no N 3 . 19441 N4S 4 . SING CG CH no N 4 . 19441 N4S 5 . SING CJ CK no N 5 . 19441 N4S 6 . SING CE CF no N 6 . 19441 N4S 7 . SING CE ND no N 7 . 19441 N4S 8 . SING CK CL no N 8 . 19441 N4S 9 . SING CL NM no N 9 . 19441 N4S 10 . SING ND CC no N 10 . 19441 N4S 11 . SING CC CB no N 11 . 19441 N4S 12 . SING CB CA no N 12 . 19441 N4S 13 . DOUB O2 C2 no N 13 . 19441 N4S 14 . SING N3 C2 no N 14 . 19441 N4S 15 . DOUB N3 C4 no N 15 . 19441 N4S 16 . SING N4 C4 no N 16 . 19441 N4S 17 . SING N4 CA no N 17 . 19441 N4S 18 . SING C2 N1 no N 18 . 19441 N4S 19 . SING C4 C5 no N 19 . 19441 N4S 20 . SING C2' C1' no N 20 . 19441 N4S 21 . SING C2' C3' no N 21 . 19441 N4S 22 . SING N1 C1' no N 22 . 19441 N4S 23 . SING N1 C6 no N 23 . 19441 N4S 24 . DOUB C5 C6 no N 24 . 19441 N4S 25 . SING C1' O4' no N 25 . 19441 N4S 26 . SING O3' C3' no N 26 . 19441 N4S 27 . SING C3' C4' no N 27 . 19441 N4S 28 . SING O4' C4' no N 28 . 19441 N4S 29 . SING C4' C5' no N 29 . 19441 N4S 30 . DOUB OP2 P no N 30 . 19441 N4S 31 . SING O5' C5' no N 31 . 19441 N4S 32 . SING O5' P no N 32 . 19441 N4S 33 . SING P OP1 no N 33 . 19441 N4S 34 . SING OP1 H1 no N 34 . 19441 N4S 35 . SING C5' H5'' no N 35 . 19441 N4S 36 . SING C5' H5' no N 36 . 19441 N4S 37 . SING C4' H4' no N 37 . 19441 N4S 38 . SING C3' H3' no N 38 . 19441 N4S 39 . SING O3' H3 no N 39 . 19441 N4S 40 . SING C2' H2'' no N 40 . 19441 N4S 41 . SING C2' H2' no N 41 . 19441 N4S 42 . SING C1' H1' no N 42 . 19441 N4S 43 . SING N4 H41 no N 43 . 19441 N4S 44 . SING C5 H5 no N 44 . 19441 N4S 45 . SING C6 H6 no N 45 . 19441 N4S 46 . SING CA HA2 no N 46 . 19441 N4S 47 . SING CA HA1 no N 47 . 19441 N4S 48 . SING CB HB1 no N 48 . 19441 N4S 49 . SING CB HB2 no N 49 . 19441 N4S 50 . SING CC HC2 no N 50 . 19441 N4S 51 . SING CC HC1 no N 51 . 19441 N4S 52 . SING CE HE2 no N 52 . 19441 N4S 53 . SING CE HE1 no N 53 . 19441 N4S 54 . SING CF HF2 no N 54 . 19441 N4S 55 . SING CF HF1 no N 55 . 19441 N4S 56 . SING CG HG1 no N 56 . 19441 N4S 57 . SING CG HG2 no N 57 . 19441 N4S 58 . SING CH HH1 no N 58 . 19441 N4S 59 . SING CH HH2 no N 59 . 19441 N4S 60 . SING CJ HJ2 no N 60 . 19441 N4S 61 . SING CJ HJ1 no N 61 . 19441 N4S 62 . SING CK HK1 no N 62 . 19441 N4S 63 . SING CK HK2 no N 63 . 19441 N4S 64 . SING CL HL2 no N 64 . 19441 N4S 65 . SING CL HL1 no N 65 . 19441 N4S 66 . SING ND HD1 no N 66 . 19441 N4S 67 . SING NI HI1 no N 67 . 19441 N4S 68 . SING NM HM3 no N 68 . 19441 N4S 69 . SING NM HM2 no N 69 . 19441 N4S 70 . SING P OP3 no N 70 . 19441 N4S 71 . SING OP3 H7 no N 71 . 19441 N4S stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19441 _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(*CP*AP*GP*(N4S)P*CP*GP*AP*C)-3')' 'natural abundance' . . 2 $DNA_(5'-D(*CP*AP*GP*(N4S)P*CP*GP*AP*C)-3') . . 0.5 . . mM . . . . 19441 1 2 'DNA (5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3') . . 0.5 . . mM . . . . 19441 1 3 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 19441 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19441 1 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19441 1 6 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 19441 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19441 _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(*CP*AP*GP*(N4S)P*CP*GP*AP*C)-3')' 'natural abundance' . . 2 $DNA_(5'-D(*CP*AP*GP*(N4S)P*CP*GP*AP*C)-3') . . 0.5 . . mM . . . . 19441 2 2 'DNA (5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3') . . 0.5 . . mM . . . . 19441 2 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19441 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19441 2 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19441 2 6 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19441 2 7 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 19441 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 19441 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 19441 1 pH 7.0 . pH 19441 1 pressure 1 . atm 19441 1 temperature 298 . K 19441 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 19441 _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 'ionic strength' 60 . mM 19441 2 pH 7.0 . pH 19441 2 pressure 1 . atm 19441 2 temperature 283 . K 19441 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19441 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version v2.22 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19441 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19441 1 'structure solution' 19441 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19441 _Software.ID 2 _Software.Name TOPSPIN _Software.Version v2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19441 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19441 2 processing 19441 2 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 19441 _Software.ID 3 _Software.Name FELIX _Software.Version v2002 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 19441 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19441 3 'data analysis' 19441 3 'peak picking' 19441 3 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 19441 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19441 _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 . 600 . . . 19441 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 19441 _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 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19441 1 2 '2D 1H-1H COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19441 1 3 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19441 1 4 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19441 1 5 '2D 1H-31P HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19441 1 6 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19441 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19441 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 19441 _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 0.00 internal direct 1.000000000 . . . . . . . . . 19441 1 P 31 TMP phosphorus . . . . ppm 0.00 internal indirect 0.404808636 . . . . . . . . . 19441 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 19441 _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 0.01 _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' 1 $sample_1 . 19441 1 3 '2D 1H-1H TOCSY' 1 $sample_1 . 19441 1 5 '2D 1H-31P HSQC' 1 $sample_1 . 19441 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 DG H1' H 1 6.00 0.01 . 1 . . . A 1 DG H1' . 19441 1 2 . 1 1 1 1 DG H2' H 1 2.77 0.01 . 2 . . . A 1 DG H2' . 19441 1 3 . 1 1 1 1 DG H2'' H 1 2.77 0.01 . 2 . . . A 1 DG H2'' . 19441 1 4 . 1 1 1 1 DG H3' H 1 4.80 0.01 . 1 . . . A 1 DG H3' . 19441 1 5 . 1 1 1 1 DG H4' H 1 4.22 0.01 . 1 . . . A 1 DG H4' . 19441 1 6 . 1 1 1 1 DG H5' H 1 3.86 0.01 . 2 . . . A 1 DG H5' . 19441 1 7 . 1 1 1 1 DG H5'' H 1 3.80 0.01 . 2 . . . A 1 DG H5'' . 19441 1 8 . 1 1 1 1 DG H8 H 1 7.96 0.01 . 1 . . . A 1 DG H8 . 19441 1 9 . 1 1 2 2 DT H1' H 1 6.17 0.01 . 1 . . . A 2 DT H1' . 19441 1 10 . 1 1 2 2 DT H2' H 1 2.30 0.01 . 2 . . . A 2 DT H2' . 19441 1 11 . 1 1 2 2 DT H2'' H 1 2.59 0.01 . 2 . . . A 2 DT H2'' . 19441 1 12 . 1 1 2 2 DT H3' H 1 4.92 0.01 . 1 . . . A 2 DT H3' . 19441 1 13 . 1 1 2 2 DT H4' H 1 4.33 0.01 . 1 . . . A 2 DT H4' . 19441 1 14 . 1 1 2 2 DT H5' H 1 4.17 0.01 . 2 . . . A 2 DT H5' . 19441 1 15 . 1 1 2 2 DT H5'' H 1 4.17 0.01 . 2 . . . A 2 DT H5'' . 19441 1 16 . 1 1 2 2 DT H6 H 1 7.55 0.01 . 1 . . . A 2 DT H6 . 19441 1 17 . 1 1 2 2 DT P P 31 -1.43 0.01 . 1 . . . A 2 DT P . 19441 1 18 . 1 1 3 3 DC H1' H 1 5.81 0.01 . 1 . . . A 3 DC H1' . 19441 1 19 . 1 1 3 3 DC H2' H 1 1.90 0.01 . 2 . . . A 3 DC H2' . 19441 1 20 . 1 1 3 3 DC H2'' H 1 2.41 0.01 . 2 . . . A 3 DC H2'' . 19441 1 21 . 1 1 3 3 DC H3' H 1 4.84 0.01 . 1 . . . A 3 DC H3' . 19441 1 22 . 1 1 3 3 DC H4' H 1 4.14 0.01 . 1 . . . A 3 DC H4' . 19441 1 23 . 1 1 3 3 DC H5 H 1 5.61 0.01 . 1 . . . A 3 DC H5 . 19441 1 24 . 1 1 3 3 DC H5' H 1 4.19 0.01 . 2 . . . A 3 DC H5' . 19441 1 25 . 1 1 3 3 DC H6 H 1 7.44 0.01 . 1 . . . A 3 DC H6 . 19441 1 26 . 1 1 3 3 DC P P 31 -1.41 0.01 . 1 . . . A 3 DC P . 19441 1 27 . 1 1 4 4 DG H1' H 1 5.49 0.01 . 1 . . . A 4 DG H1' . 19441 1 28 . 1 1 4 4 DG H2' H 1 2.74 0.01 . 2 . . . A 4 DG H2' . 19441 1 29 . 1 1 4 4 DG H2'' H 1 2.72 0.01 . 2 . . . A 4 DG H2'' . 19441 1 30 . 1 1 4 4 DG H3' H 1 4.99 0.01 . 1 . . . A 4 DG H3' . 19441 1 31 . 1 1 4 4 DG H4' H 1 4.35 0.01 . 1 . . . A 4 DG H4' . 19441 1 32 . 1 1 4 4 DG H5' H 1 4.12 0.01 . 2 . . . A 4 DG H5' . 19441 1 33 . 1 1 4 4 DG H5'' H 1 4.06 0.01 . 2 . . . A 4 DG H5'' . 19441 1 34 . 1 1 4 4 DG H8 H 1 7.92 0.01 . 1 . . . A 4 DG H8 . 19441 1 35 . 1 1 4 4 DG P P 31 -1.30 0.01 . 1 . . . A 4 DG P . 19441 1 36 . 1 1 5 5 DG H1' H 1 6.07 0.01 . 1 . . . A 5 DG H1' . 19441 1 37 . 1 1 5 5 DG H2' H 1 2.64 0.01 . 2 . . . A 5 DG H2' . 19441 1 38 . 1 1 5 5 DG H2'' H 1 2.85 0.01 . 2 . . . A 5 DG H2'' . 19441 1 39 . 1 1 5 5 DG H3' H 1 5.03 0.01 . 1 . . . A 5 DG H3' . 19441 1 40 . 1 1 5 5 DG H4' H 1 4.46 0.01 . 1 . . . A 5 DG H4' . 19441 1 41 . 1 1 5 5 DG H5' H 1 4.20 0.01 . 2 . . . A 5 DG H5' . 19441 1 42 . 1 1 5 5 DG H5'' H 1 4.15 0.01 . 2 . . . A 5 DG H5'' . 19441 1 43 . 1 1 5 5 DG H8 H 1 7.86 0.01 . 1 . . . A 5 DG H8 . 19441 1 44 . 1 1 5 5 DG P P 31 -0.73 0.01 . 1 . . . A 5 DG P . 19441 1 45 . 1 1 6 6 DC H1' H 1 5.90 0.01 . 1 . . . A 6 DC H1' . 19441 1 46 . 1 1 6 6 DC H2' H 1 1.97 0.01 . 2 . . . A 6 DC H2' . 19441 1 47 . 1 1 6 6 DC H2'' H 1 2.46 0.01 . 2 . . . A 6 DC H2'' . 19441 1 48 . 1 1 6 6 DC H3' H 1 4.79 0.01 . 1 . . . A 6 DC H3' . 19441 1 49 . 1 1 6 6 DC H4' H 1 4.16 0.01 . 1 . . . A 6 DC H4' . 19441 1 50 . 1 1 6 6 DC H5 H 1 5.39 0.01 . 1 . . . A 6 DC H5 . 19441 1 51 . 1 1 6 6 DC H5' H 1 4.30 0.01 . 2 . . . A 6 DC H5' . 19441 1 52 . 1 1 6 6 DC H5'' H 1 4.15 0.01 . 2 . . . A 6 DC H5'' . 19441 1 53 . 1 1 6 6 DC H6 H 1 7.37 0.01 . 1 . . . A 6 DC H6 . 19441 1 54 . 1 1 6 6 DC P P 31 -1.29 0.01 . 1 . . . A 6 DC P . 19441 1 55 . 1 1 7 7 DT H1' H 1 5.88 0.01 . 1 . . . A 7 DT H1' . 19441 1 56 . 1 1 7 7 DT H2' H 1 1.99 0.01 . 2 . . . A 7 DT H2' . 19441 1 57 . 1 1 7 7 DT H2'' H 1 2.38 0.01 . 2 . . . A 7 DT H2'' . 19441 1 58 . 1 1 7 7 DT H3' H 1 4.86 0.01 . 1 . . . A 7 DT H3' . 19441 1 59 . 1 1 7 7 DT H4' H 1 4.14 0.01 . 1 . . . A 7 DT H4' . 19441 1 60 . 1 1 7 7 DT H5' H 1 4.11 0.01 . 2 . . . A 7 DT H5' . 19441 1 61 . 1 1 7 7 DT H5'' H 1 4.05 0.01 . 2 . . . A 7 DT H5'' . 19441 1 62 . 1 1 7 7 DT H6 H 1 7.33 0.01 . 1 . . . A 7 DT H6 . 19441 1 63 . 1 1 7 7 DT P P 31 -1.30 0.01 . 1 . . . A 7 DT P . 19441 1 64 . 1 1 8 8 DG H1' H 1 6.17 0.01 . 1 . . . A 8 DG H1' . 19441 1 65 . 1 1 8 8 DG H2' H 1 2.63 0.01 . 2 . . . A 8 DG H2' . 19441 1 66 . 1 1 8 8 DG H2'' H 1 2.39 0.01 . 2 . . . A 8 DG H2'' . 19441 1 67 . 1 1 8 8 DG H3' H 1 4.70 0.01 . 1 . . . A 8 DG H3' . 19441 1 68 . 1 1 8 8 DG H4' H 1 4.18 0.01 . 1 . . . A 8 DG H4' . 19441 1 69 . 1 1 8 8 DG H5' H 1 4.11 0.01 . 2 . . . A 8 DG H5' . 19441 1 70 . 1 1 8 8 DG H5'' H 1 4.09 0.01 . 2 . . . A 8 DG H5'' . 19441 1 71 . 1 1 8 8 DG H8 H 1 7.94 0.01 . 1 . . . A 8 DG H8 . 19441 1 72 . 1 1 8 8 DG P P 31 -1.04 0.01 . 1 . . . A 8 DG P . 19441 1 73 . 2 2 1 1 DC H1' H 1 5.62 0.01 . 1 . . . B 1 DC H1' . 19441 1 74 . 2 2 1 1 DC H2' H 1 1.94 0.01 . 2 . . . B 1 DC H2' . 19441 1 75 . 2 2 1 1 DC H2'' H 1 2.37 0.01 . 2 . . . B 1 DC H2'' . 19441 1 76 . 2 2 1 1 DC H3' H 1 4.69 0.01 . 1 . . . B 1 DC H3' . 19441 1 77 . 2 2 1 1 DC H4' H 1 4.04 0.01 . 1 . . . B 1 DC H4' . 19441 1 78 . 2 2 1 1 DC H5 H 1 5.94 0.01 . 1 . . . B 1 DC H5 . 19441 1 79 . 2 2 1 1 DC H5' H 1 3.73 0.01 . 2 . . . B 1 DC H5' . 19441 1 80 . 2 2 1 1 DC H5'' H 1 3.72 0.01 . 2 . . . B 1 DC H5'' . 19441 1 81 . 2 2 1 1 DC H6 H 1 7.67 0.01 . 1 . . . B 1 DC H6 . 19441 1 82 . 2 2 2 2 DA H1' H 1 6.05 0.01 . 1 . . . B 2 DA H1' . 19441 1 83 . 2 2 2 2 DA H2 H 1 7.83 0.01 . 1 . . . B 2 DA H2 . 19441 1 84 . 2 2 2 2 DA H2' H 1 2.76 0.01 . 2 . . . B 2 DA H2' . 19441 1 85 . 2 2 2 2 DA H2'' H 1 2.92 0.01 . 2 . . . B 2 DA H2'' . 19441 1 86 . 2 2 2 2 DA H3' H 1 5.04 0.01 . 1 . . . B 2 DA H3' . 19441 1 87 . 2 2 2 2 DA H4' H 1 4.40 0.01 . 1 . . . B 2 DA H4' . 19441 1 88 . 2 2 2 2 DA H5' H 1 4.13 0.01 . 2 . . . B 2 DA H5' . 19441 1 89 . 2 2 2 2 DA H5'' H 1 4.00 0.01 . 2 . . . B 2 DA H5'' . 19441 1 90 . 2 2 2 2 DA H8 H 1 8.27 0.01 . 1 . . . B 2 DA H8 . 19441 1 91 . 2 2 2 2 DA P P 31 -1.13 0.01 . 1 . . . B 2 DA P . 19441 1 92 . 2 2 3 3 DG H1' H 1 5.76 0.01 . 1 . . . B 3 DG H1' . 19441 1 93 . 2 2 3 3 DG H2' H 1 2.59 0.01 . 2 . . . B 3 DG H2' . 19441 1 94 . 2 2 3 3 DG H2'' H 1 2.60 0.01 . 2 . . . B 3 DG H2'' . 19441 1 95 . 2 2 3 3 DG H3' H 1 4.99 0.01 . 1 . . . B 3 DG H3' . 19441 1 96 . 2 2 3 3 DG H4' H 1 4.42 0.01 . 1 . . . B 3 DG H4' . 19441 1 97 . 2 2 3 3 DG H5' H 1 4.21 0.01 . 2 . . . B 3 DG H5' . 19441 1 98 . 2 2 3 3 DG H5'' H 1 4.21 0.01 . 2 . . . B 3 DG H5'' . 19441 1 99 . 2 2 3 3 DG H8 H 1 7.76 0.01 . 1 . . . B 3 DG H8 . 19441 1 100 . 2 2 3 3 DG P P 31 -1.25 0.01 . 1 . . . B 3 DG P . 19441 1 101 . 2 2 4 4 N4S H1' H 1 6.09 0.01 . 1 . . . B 4 N4S H1' . 19441 1 102 . 2 2 4 4 N4S H2' H 1 2.06 0.01 . 2 . . . B 4 N4S H2' . 19441 1 103 . 2 2 4 4 N4S H2'' H 1 2.52 0.01 . 2 . . . B 4 N4S H2'' . 19441 1 104 . 2 2 4 4 N4S H3' H 1 4.84 0.01 . 1 . . . B 4 N4S H3' . 19441 1 105 . 2 2 4 4 N4S H4' H 1 4.16 0.01 . 1 . . . B 4 N4S H4' . 19441 1 106 . 2 2 4 4 N4S H5 H 1 5.38 0.01 . 1 . . . B 4 N4S H5 . 19441 1 107 . 2 2 4 4 N4S H5' H 1 4.27 0.01 . 2 . . . B 4 N4S H5' . 19441 1 108 . 2 2 4 4 N4S H5'' H 1 4.06 0.01 . 2 . . . B 4 N4S H5'' . 19441 1 109 . 2 2 4 4 N4S H6 H 1 7.58 0.01 . 1 . . . B 4 N4S H6 . 19441 1 110 . 2 2 4 4 N4S HA1 H 1 2.67 0.01 . 2 . . . B 4 N4S HA1 . 19441 1 111 . 2 2 4 4 N4S HA2 H 1 1.99 0.01 . 2 . . . B 4 N4S HA2 . 19441 1 112 . 2 2 4 4 N4S HB1 H 1 1.72 0.01 . 2 . . . B 4 N4S HB1 . 19441 1 113 . 2 2 4 4 N4S HB2 H 1 1.62 0.01 . 2 . . . B 4 N4S HB2 . 19441 1 114 . 2 2 4 4 N4S HC1 H 1 3.10 0.01 . 2 . . . B 4 N4S HC1 . 19441 1 115 . 2 2 4 4 N4S HC2 H 1 2.91 0.01 . 2 . . . B 4 N4S HC2 . 19441 1 116 . 2 2 4 4 N4S HE1 H 1 1.85 0.01 . 2 . . . B 4 N4S HE1 . 19441 1 117 . 2 2 4 4 N4S P P 31 -1.04 0.01 . 1 . . . B 4 N4S P . 19441 1 118 . 2 2 5 5 DC H1' H 1 5.37 0.01 . 1 . . . B 5 DC H1' . 19441 1 119 . 2 2 5 5 DC H2' H 1 2.06 0.01 . 2 . . . B 5 DC H2' . 19441 1 120 . 2 2 5 5 DC H2'' H 1 2.35 0.01 . 2 . . . B 5 DC H2'' . 19441 1 121 . 2 2 5 5 DC H3' H 1 4.84 0.01 . 1 . . . B 5 DC H3' . 19441 1 122 . 2 2 5 5 DC H4' H 1 4.07 0.01 . 1 . . . B 5 DC H4' . 19441 1 123 . 2 2 5 5 DC H5 H 1 5.60 0.01 . 1 . . . B 5 DC H5 . 19441 1 124 . 2 2 5 5 DC H5' H 1 4.28 0.01 . 2 . . . B 5 DC H5' . 19441 1 125 . 2 2 5 5 DC H6 H 1 7.48 0.01 . 1 . . . B 5 DC H6 . 19441 1 126 . 2 2 5 5 DC P P 31 -1.29 0.01 . 1 . . . B 5 DC P . 19441 1 127 . 2 2 6 6 DG H1' H 1 5.69 0.01 . 1 . . . B 6 DG H1' . 19441 1 128 . 2 2 6 6 DG H2' H 1 2.74 0.01 . 2 . . . B 6 DG H2' . 19441 1 129 . 2 2 6 6 DG H2'' H 1 2.82 0.01 . 2 . . . B 6 DG H2'' . 19441 1 130 . 2 2 6 6 DG H3' H 1 5.03 0.01 . 1 . . . B 6 DG H3' . 19441 1 131 . 2 2 6 6 DG H4' H 1 4.39 0.01 . 1 . . . B 6 DG H4' . 19441 1 132 . 2 2 6 6 DG H5' H 1 4.12 0.01 . 2 . . . B 6 DG H5' . 19441 1 133 . 2 2 6 6 DG H5'' H 1 4.03 0.01 . 2 . . . B 6 DG H5'' . 19441 1 134 . 2 2 6 6 DG H8 H 1 7.92 0.01 . 1 . . . B 6 DG H8 . 19441 1 135 . 2 2 6 6 DG P P 31 -0.69 0.01 . 1 . . . B 6 DG P . 19441 1 136 . 2 2 7 7 DA H1' H 1 6.26 0.01 . 1 . . . B 7 DA H1' . 19441 1 137 . 2 2 7 7 DA H2 H 1 7.95 0.01 . 1 . . . B 7 DA H2 . 19441 1 138 . 2 2 7 7 DA H2' H 1 2.62 0.01 . 2 . . . B 7 DA H2' . 19441 1 139 . 2 2 7 7 DA H2'' H 1 2.89 0.01 . 2 . . . B 7 DA H2'' . 19441 1 140 . 2 2 7 7 DA H3' H 1 5.00 0.01 . 1 . . . B 7 DA H3' . 19441 1 141 . 2 2 7 7 DA H4' H 1 4.44 0.01 . 1 . . . B 7 DA H4' . 19441 1 142 . 2 2 7 7 DA H5' H 1 4.24 0.01 . 2 . . . B 7 DA H5' . 19441 1 143 . 2 2 7 7 DA H5'' H 1 4.24 0.01 . 2 . . . B 7 DA H5'' . 19441 1 144 . 2 2 7 7 DA H8 H 1 8.14 0.01 . 1 . . . B 7 DA H8 . 19441 1 145 . 2 2 7 7 DA P P 31 -1.19 0.01 . 1 . . . B 7 DA P . 19441 1 146 . 2 2 8 8 DC H1' H 1 6.03 0.01 . 1 . . . B 8 DC H1' . 19441 1 147 . 2 2 8 8 DC H2' H 1 2.05 0.01 . 2 . . . B 8 DC H2' . 19441 1 148 . 2 2 8 8 DC H2'' H 1 2.11 0.01 . 2 . . . B 8 DC H2'' . 19441 1 149 . 2 2 8 8 DC H3' H 1 4.46 0.01 . 1 . . . B 8 DC H3' . 19441 1 150 . 2 2 8 8 DC H4' H 1 4.27 0.01 . 1 . . . B 8 DC H4' . 19441 1 151 . 2 2 8 8 DC H5 H 1 5.30 0.01 . 1 . . . B 8 DC H5 . 19441 1 152 . 2 2 8 8 DC H5' H 1 4.06 0.01 . 2 . . . B 8 DC H5' . 19441 1 153 . 2 2 8 8 DC H5'' H 1 3.99 0.01 . 2 . . . B 8 DC H5'' . 19441 1 154 . 2 2 8 8 DC H6 H 1 7.29 0.01 . 1 . . . B 8 DC H6 . 19441 1 155 . 2 2 8 8 DC P P 31 -1.13 0.01 . 1 . . . B 8 DC P . 19441 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 19441 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 0.01 _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 6 '2D 1H-1H NOESY' 1 $sample_1 . 19441 2 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 2 2 DT H3 H 1 14.00 0.01 . 1 . . . A 2 DT H3 . 19441 2 2 . 1 1 2 2 DT H71 H 1 1.32 0.01 . 1 . . . A 2 DT H71 . 19441 2 3 . 1 1 2 2 DT H72 H 1 1.32 0.01 . 1 . . . A 2 DT H72 . 19441 2 4 . 1 1 2 2 DT H73 H 1 1.32 0.01 . 1 . . . A 2 DT H73 . 19441 2 5 . 1 1 3 3 DC H41 H 1 8.63 0.01 . 2 . . . A 3 DC H41 . 19441 2 6 . 1 1 3 3 DC H42 H 1 6.97 0.01 . 2 . . . A 3 DC H42 . 19441 2 7 . 1 1 4 4 DG H1 H 1 13.15 0.01 . 1 . . . A 4 DG H1 . 19441 2 8 . 1 1 5 5 DG H1 H 1 13.03 0.01 . 1 . . . A 5 DG H1 . 19441 2 9 . 1 1 6 6 DC H41 H 1 8.26 0.01 . 2 . . . A 6 DC H41 . 19441 2 10 . 1 1 6 6 DC H42 H 1 6.78 0.01 . 2 . . . A 6 DC H42 . 19441 2 11 . 1 1 7 7 DT H3 H 1 14.13 0.01 . 1 . . . A 7 DT H3 . 19441 2 12 . 1 1 7 7 DT H71 H 1 1.69 0.01 . 1 . . . A 7 DT H71 . 19441 2 13 . 1 1 7 7 DT H72 H 1 1.69 0.01 . 1 . . . A 7 DT H72 . 19441 2 14 . 1 1 7 7 DT H73 H 1 1.69 0.01 . 1 . . . A 7 DT H73 . 19441 2 15 . 2 2 1 1 DC H41 H 1 8.18 0.01 . 2 . . . B 1 DC H41 . 19441 2 16 . 2 2 1 1 DC H42 H 1 7.06 0.01 . 2 . . . B 1 DC H42 . 19441 2 17 . 2 2 3 3 DG H1 H 1 12.85 0.01 . 1 . . . B 3 DG H1 . 19441 2 18 . 2 2 4 4 N4S H41 H 1 8.47 0.01 . 1 . . . B 4 N4S H41 . 19441 2 19 . 2 2 5 5 DC H41 H 1 8.67 0.01 . 2 . . . B 5 DC H41 . 19441 2 20 . 2 2 5 5 DC H42 H 1 6.97 0.01 . 2 . . . B 5 DC H42 . 19441 2 21 . 2 2 6 6 DG H1 H 1 12.85 0.01 . 1 . . . B 6 DG H1 . 19441 2 22 . 2 2 8 8 DC H41 H 1 8.19 0.01 . 2 . . . B 8 DC H41 . 19441 2 23 . 2 2 8 8 DC H42 H 1 6.79 0.01 . 2 . . . B 8 DC H42 . 19441 2 stop_ save_