data_19387 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19387 _Entry.Title ; Solution structure of an intramolecular (3+1) human telomeric G-quadruplex bound to a telomestatin derivative ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-07-24 _Entry.Accession_date 2013-07-24 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 'Wan Jun' Chung . . . 19387 2 Brahim Heddi . . . 19387 3 Masayuki Tera . . . 19387 4 Keisuke Iida . . . 19387 5 Kazuo Nagasawa . . . 19387 6 'Anh Tuan' Phan . . . 19387 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' . 19387 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'anticancer targets' . 19387 'human telomere' . 19387 'intramolecular G-quadruplex' . 19387 'macrocyclic hexaoxazole' . 19387 NMR . 19387 'telomestatin derivative' . 19387 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19387 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 240 19387 '31P chemical shifts' 23 19387 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 . . 2013-10-03 2013-07-24 update BMRB 'update entry citation' 19387 1 . . 2013-08-26 2013-07-24 original author 'original release' 19387 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19387 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23909929 _Citation.Full_citation . _Citation.Title 'Solution structure of an intramolecular (3 + 1) human telomeric g-quadruplex bound to a telomestatin derivative.' _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 135 _Citation.Journal_issue 36 _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 13495 _Citation.Page_last 13501 _Citation.Year 2013 _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 'Wan Jun' Chung . . . 19387 1 2 Brahim Heddi . . . 19387 1 3 Masayuki Tera . . . 19387 1 4 Keisuke Iida . . . 19387 1 5 Kazuo Nagasawa . . . 19387 1 6 'Anh Tuan' Phan . . . 19387 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19387 _Assembly.ID 1 _Assembly.Name 'intramolecular (3+1) human telomeric G-quadruplex bound to a telomestatin derivative' _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(*TP*TP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*A)-3')' 1 $DNA_(5'-D(TTGGGTTAGGGTTAGGGTTAGGGA)-3') A . yes native no no . . . 19387 1 2 L2H 2 $entity_L2H B . yes native no no . . . 19387 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(TTGGGTTAGGGTTAGGGTTAGGGA)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(TTGGGTTAGGGTTAGGGTTAGGGA)-3') _Entity.Entry_ID 19387 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*A)-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 ; TTGGGTTAGGGTTAGGGTTA GGGA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _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 7591.945 _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 . DT . 19387 1 2 . DT . 19387 1 3 . DG . 19387 1 4 . DG . 19387 1 5 . DG . 19387 1 6 . DT . 19387 1 7 . DT . 19387 1 8 . DA . 19387 1 9 . DG . 19387 1 10 . DG . 19387 1 11 . DG . 19387 1 12 . DT . 19387 1 13 . DT . 19387 1 14 . DA . 19387 1 15 . DG . 19387 1 16 . DG . 19387 1 17 . DG . 19387 1 18 . DT . 19387 1 19 . DT . 19387 1 20 . DA . 19387 1 21 . DG . 19387 1 22 . DG . 19387 1 23 . DG . 19387 1 24 . DA . 19387 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 . DT 1 1 19387 1 . DT 2 2 19387 1 . DG 3 3 19387 1 . DG 4 4 19387 1 . DG 5 5 19387 1 . DT 6 6 19387 1 . DT 7 7 19387 1 . DA 8 8 19387 1 . DG 9 9 19387 1 . DG 10 10 19387 1 . DG 11 11 19387 1 . DT 12 12 19387 1 . DT 13 13 19387 1 . DA 14 14 19387 1 . DG 15 15 19387 1 . DG 16 16 19387 1 . DG 17 17 19387 1 . DT 18 18 19387 1 . DT 19 19 19387 1 . DA 20 20 19387 1 . DG 21 21 19387 1 . DG 22 22 19387 1 . DG 23 23 19387 1 . DA 24 24 19387 1 stop_ save_ save_entity_L2H _Entity.Sf_category entity _Entity.Sf_framecode entity_L2H _Entity.Entry_ID 19387 _Entity.ID 2 _Entity.BMRB_code L2H _Entity.Name entity_L2H _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID L2H _Entity.Nonpolymer_comp_label $chem_comp_L2H _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 686.675 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID (12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione BMRB 19387 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione BMRB 19387 2 L2H 'Three letter code' 19387 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 L2H $chem_comp_L2H 19387 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 L2H C1 19387 2 2 1 L2H C10 19387 2 3 1 L2H C11 19387 2 4 1 L2H C12 19387 2 5 1 L2H C13 19387 2 6 1 L2H C14 19387 2 7 1 L2H C15 19387 2 8 1 L2H C16 19387 2 9 1 L2H C17 19387 2 10 1 L2H C18 19387 2 11 1 L2H C19 19387 2 12 1 L2H C2 19387 2 13 1 L2H C20 19387 2 14 1 L2H C21 19387 2 15 1 L2H C22 19387 2 16 1 L2H C23 19387 2 17 1 L2H C24 19387 2 18 1 L2H C25 19387 2 19 1 L2H C26 19387 2 20 1 L2H C27 19387 2 21 1 L2H C28 19387 2 22 1 L2H C29 19387 2 23 1 L2H C3 19387 2 24 1 L2H C30 19387 2 25 1 L2H C31 19387 2 26 1 L2H C32 19387 2 27 1 L2H C4 19387 2 28 1 L2H C5 19387 2 29 1 L2H C6 19387 2 30 1 L2H C7 19387 2 31 1 L2H C8 19387 2 32 1 L2H C9 19387 2 33 1 L2H HA1 19387 2 34 1 L2H HA2 19387 2 35 1 L2H HA2' 19387 2 36 1 L2H HA3' 19387 2 37 1 L2H HB1 19387 2 38 1 L2H HB1' 19387 2 39 1 L2H HB2 19387 2 40 1 L2H HB2' 19387 2 41 1 L2H HC1 19387 2 42 1 L2H HC1' 19387 2 43 1 L2H HC2 19387 2 44 1 L2H HC2' 19387 2 45 1 L2H HD1 19387 2 46 1 L2H HD1' 19387 2 47 1 L2H HD2 19387 2 48 1 L2H HD2' 19387 2 49 1 L2H HE1 19387 2 50 1 L2H HE1' 19387 2 51 1 L2H HE2 19387 2 52 1 L2H HE2' 19387 2 53 1 L2H HF 19387 2 54 1 L2H HF' 19387 2 55 1 L2H HG 19387 2 56 1 L2H HH 19387 2 57 1 L2H HI 19387 2 58 1 L2H HJ 19387 2 59 1 L2H HK 19387 2 60 1 L2H HL 19387 2 61 1 L2H HM1 19387 2 62 1 L2H HM2 19387 2 63 1 L2H HM3 19387 2 64 1 L2H HN1 19387 2 65 1 L2H HN2 19387 2 66 1 L2H HN3 19387 2 67 1 L2H N1 19387 2 68 1 L2H N10 19387 2 69 1 L2H N2 19387 2 70 1 L2H N3 19387 2 71 1 L2H N4 19387 2 72 1 L2H N5 19387 2 73 1 L2H N6 19387 2 74 1 L2H N7 19387 2 75 1 L2H N8 19387 2 76 1 L2H N9 19387 2 77 1 L2H O1 19387 2 78 1 L2H O2 19387 2 79 1 L2H O3 19387 2 80 1 L2H O4 19387 2 81 1 L2H O5 19387 2 82 1 L2H O6 19387 2 83 1 L2H O7 19387 2 84 1 L2H O8 19387 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 19387 _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(TTGGGTTAGGGTTAGGGTTAGGGA)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19387 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 19387 _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(TTGGGTTAGGGTTAGGGTTAGGGA)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19387 1 2 2 $entity_L2H . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19387 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_L2H _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_L2H _Chem_comp.Entry_ID 19387 _Chem_comp.ID L2H _Chem_comp.Provenance PDB _Chem_comp.Name (12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code L2H _Chem_comp.PDB_code L2H _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-08-13 _Chem_comp.Modified_date 2013-08-13 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code L2H _Chem_comp.Number_atoms_all 84 _Chem_comp.Number_atoms_nh 50 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C32H34N10O8/c1-15-23-31-38-20(12-48-31)26(44)35-17(7-3-5-9-33)27-39-22(13-46-27)29-40-21(14-47-29)28-37-19(11-45-28)25(43)36-18(8-4-6-10-34)30-41-24(16(2)49-30)32(42-23)50-15/h11-14,17-18H,3-10,33-34H2,1-2H3,(H,35,44)(H,36,43)/t17-,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 'Telomestatin derivative' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C32 H34 N10 O8' _Chem_comp.Formula_weight 686.675 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2MB3 _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 Cc1c-2nc(o1)-c3c(oc(n3)[C@@H](NC(=O)c4coc(n4)-c5coc(n5)-c6coc(n6)[C@@H](NC(=O)c7coc2n7)CCCCN)CCCCN)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19387 L2H Cc1c-2nc(o1)-c3c(oc(n3)C(NC(=O)c4coc(n4)-c5coc(n5)-c6coc(n6)C(NC(=O)c7coc2n7)CCCCN)CCCCN)C SMILES 'OpenEye OEToolkits' 1.7.6 19387 L2H Cc1oc2nc1c3oc(C)c(n3)c4occ(n4)C(=O)N[C@@H](CCCCN)c5occ(n5)c6occ(n6)c7occ(n7)C(=O)N[C@H]2CCCCN SMILES_CANONICAL CACTVS 3.385 19387 L2H Cc1oc2nc1c3oc(C)c(n3)c4occ(n4)C(=O)N[CH](CCCCN)c5occ(n5)c6occ(n6)c7occ(n7)C(=O)N[CH]2CCCCN SMILES CACTVS 3.385 19387 L2H InChI=1S/C32H34N10O8/c1-15-23-31-38-20(12-48-31)26(44)35-17(7-3-5-9-33)27-39-22(13-46-27)29-40-21(14-47-29)28-37-19(11-45-28)25(43)36-18(8-4-6-10-34)30-41-24(16(2)49-30)32(42-23)50-15/h11-14,17-18H,3-10,33-34H2,1-2H3,(H,35,44)(H,36,43)/t17-,18-/m0/s1 InChI InChI 1.03 19387 L2H O=C5NC(c1nc(c(o1)C)c2oc(c(n2)c3occ(n3)C(=O)NC(c7nc(c4nc(co4)c6nc5co6)co7)CCCCN)C)CCCCN SMILES ACDLabs 12.01 19387 L2H VFOYOVBIUSPROZ-ROUUACIJSA-N InChIKey InChI 1.03 19387 L2H 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 (12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione 'SYSTEMATIC NAME' ACDLabs 12.01 19387 L2H 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 C32 C32 C32 C32 . C . . N 0 . . . 1 yes no . . . . 38.270 . 34.655 . 36.799 . 4.671 -1.085 -0.684 1 . 19387 L2H C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 34.256 . 35.758 . 40.840 . 4.781 0.588 4.303 2 . 19387 L2H C29 C29 C29 C29 . C . . N 0 . . . 1 yes no . . . . 40.045 . 34.359 . 35.625 . 3.330 -2.776 -0.717 3 . 19387 L2H C28 C28 C28 C28 . C . . N 0 . . . 1 yes no . . . . 41.151 . 33.832 . 34.854 . 2.083 -3.569 -0.734 4 . 19387 L2H C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 35.622 . 35.802 . 40.149 . 5.729 0.774 3.117 5 . 19387 L2H C5 C5 C5 C5 . C . . S 0 . . . 1 no no . . . . 37.053 . 34.433 . 37.666 . 5.194 0.329 -0.668 6 . 19387 L2H C30 C30 C30 C30 . C . . N 0 . . . 1 yes no . . . . 40.018 . 35.629 . 36.135 . 4.599 -3.259 -0.706 7 . 19387 L2H C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 36.362 . 34.438 . 40.204 . 5.006 0.396 1.822 8 . 19387 L2H C25 C25 C25 C25 . C . . N 0 . . . 1 yes no . . . . 42.352 . 32.396 . 33.883 . -0.018 -4.095 -0.754 9 . 19387 L2H C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . 42.861 . 31.171 . 33.308 . -1.491 -3.971 -0.767 10 . 19387 L2H C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 44.021 . 22.150 . 32.396 . -4.987 0.149 4.266 11 . 19387 L2H C26 C26 C26 C26 . C . . N 0 . . . 1 yes no . . . . 43.060 . 33.561 . 34.000 . 0.697 -5.250 -0.762 12 . 19387 L2H C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 42.738 . 22.826 . 32.916 . -5.938 -0.108 3.095 13 . 19387 L2H C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . 43.000 . 29.091 . 32.816 . -3.483 -3.124 -0.776 14 . 19387 L2H C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 43.085 . 23.993 . 33.875 . -5.220 0.197 1.779 15 . 19387 L2H C23 C23 C23 C23 . C . . N 0 . . . 1 yes no . . . . 44.070 . 29.774 . 32.335 . -3.608 -4.480 -0.805 16 . 19387 L2H C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 42.937 . 27.639 . 32.641 . -4.584 -2.141 -0.767 17 . 19387 L2H C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 37.499 . 34.351 . 39.157 . 5.953 0.582 0.636 18 . 19387 L2H C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 35.077 . 32.887 . 37.386 . 4.358 2.585 -0.851 19 . 19387 L2H C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 34.828 . 31.574 . 36.782 . 3.260 3.568 -0.929 20 . 19387 L2H C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 33.660 . 30.885 . 36.909 . 3.389 4.920 -1.028 21 . 19387 L2H C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 41.852 . 24.826 . 34.280 . -6.171 -0.060 0.608 22 . 19387 L2H C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 35.006 . 29.687 . 35.852 . 1.270 4.417 -1.001 23 . 19387 L2H C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 35.606 . 28.548 . 35.216 . -0.202 4.541 -1.021 24 . 19387 L2H C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 41.044 . 36.718 . 35.981 . 5.008 -4.709 -0.719 25 . 19387 L2H C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 34.861 . 27.427 . 35.041 . -0.922 5.689 -1.119 26 . 19387 L2H C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 44.524 . 33.781 . 33.728 . 0.137 -6.649 -0.781 27 . 19387 L2H C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 36.787 . 27.039 . 34.323 . -2.302 4.008 -0.995 28 . 19387 L2H C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 37.933 . 26.349 . 33.795 . -3.548 3.216 -0.938 29 . 19387 L2H C16 C16 C16 C16 . C . . S 0 . . . 1 no no . . . . 41.361 . 25.759 . 33.135 . -5.417 0.122 -0.711 30 . 19387 L2H C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 37.937 . 25.028 . 33.477 . -4.817 3.697 -0.990 31 . 19387 L2H C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 39.860 . 25.809 . 33.198 . -4.891 1.531 -0.803 32 . 19387 L2H N9 N9 N9 N9 . N . . N 0 . . . 1 no no . . . . 33.344 . 34.759 . 40.184 . 5.476 0.950 5.546 33 . 19387 L2H N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . 43.872 . 21.527 . 31.024 . -5.677 -0.144 5.530 34 . 19387 L2H N8 N8 N8 N8 . N . . N 0 . . . 1 yes no . . . . 38.886 . 33.719 . 36.042 . 3.415 -1.420 -0.701 35 . 19387 L2H N5 N5 N5 N5 . N . . N 0 . . . 1 no no . . . . 41.872 . 27.128 . 33.260 . -4.268 -0.812 -0.737 36 . 19387 L2H N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 41.092 . 32.548 . 34.439 . 0.871 -3.069 -0.734 37 . 19387 L2H N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 36.879 . 28.329 . 34.719 . -1.089 3.514 -0.944 38 . 19387 L2H N6 N6 N6 N6 . N . . N 0 . . . 1 yes no . . . . 42.161 . 30.022 . 33.420 . -2.154 -2.841 -0.754 39 . 19387 L2H N2 N2 N2 N2 . N . . N 0 . . . 1 yes no . . . . 35.735 . 30.796 . 36.072 . 1.930 3.289 -0.915 40 . 19387 L2H N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 36.373 . 33.204 . 37.248 . 4.044 1.258 -0.762 41 . 19387 L2H N4 N4 N4 N4 . N . . N 0 . . . 1 yes no . . . . 39.184 . 26.894 . 33.631 . -3.634 1.865 -0.822 42 . 19387 L2H O6 O6 O6 O6 . O . . N 0 . . . 1 yes no . . . . 44.062 . 31.096 . 32.643 . -2.365 -4.992 -0.798 43 . 19387 L2H O2 O2 O2 O2 . O . . N 0 . . . 1 yes no . . . . 33.719 . 29.658 . 36.330 . 2.147 5.434 -1.069 44 . 19387 L2H O7 O7 O7 O7 . O . . N 0 . . . 1 yes no . . . . 42.319 . 34.532 . 34.599 . 2.000 -4.910 -0.752 45 . 19387 L2H O8 O8 O8 O8 . O . . N 0 . . . 1 yes no . . . . 38.909 . 35.870 . 36.876 . 5.423 -2.194 -0.688 46 . 19387 L2H O3 O3 O3 O3 . O . . N 0 . . . 1 yes no . . . . 35.575 . 26.412 . 34.488 . -2.224 5.345 -1.105 47 . 19387 L2H O4 O4 O4 O4 . O . . N 0 . . . 1 yes no . . . . 39.156 . 24.638 . 33.026 . -5.642 2.637 -0.902 48 . 19387 L2H O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 34.281 . 33.586 . 37.984 . 5.518 2.949 -0.866 49 . 19387 L2H O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 43.739 . 26.957 . 32.035 . -5.744 -2.505 -0.786 50 . 19387 L2H HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 34.397 . 35.477 . 41.894 . 3.908 1.228 4.175 51 . 19387 L2H HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 33.794 . 36.755 . 40.785 . 4.463 -0.454 4.355 52 . 19387 L2H HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 no no . . . . 36.244 . 36.561 . 40.646 . 6.047 1.815 3.065 53 . 19387 L2H HC1 HC1 HC1 HC1 . H . . N 0 . . . 1 no no . . . . 35.475 . 36.081 . 39.095 . 6.602 0.133 3.245 54 . 19387 L2H HF HF HF HF . H . . N 0 . . . 1 no no . . . . 36.372 . 35.289 . 37.554 . 5.861 0.482 -1.516 55 . 19387 L2H HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 35.638 . 33.633 . 40.009 . 4.688 -0.645 1.874 56 . 19387 L2H HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 36.793 . 34.308 . 41.208 . 4.133 1.037 1.694 57 . 19387 L2H HB2' HB2' HB2' HB2' . H . . N 0 . . . 0 no no . . . . 44.309 . 21.360 . 33.106 . -4.113 -0.494 4.171 58 . 19387 L2H HB1' HB1' HB1' HB1' . H . . N 0 . . . 0 no no . . . . 44.817 . 22.908 . 32.348 . -4.674 1.193 4.257 59 . 19387 L2H HC2' HC2' HC2' HC2' . H . . N 0 . . . 0 no no . . . . 42.165 . 23.218 . 32.063 . -6.252 -1.152 3.104 60 . 19387 L2H HC1' HC1' HC1' HC1' . H . . N 0 . . . 0 no no . . . . 42.131 . 22.083 . 33.455 . -6.813 0.535 3.189 61 . 19387 L2H HD1' HD1' HD1' HD1' . H . . N 0 . . . 0 no no . . . . 43.540 . 23.575 . 34.785 . -4.906 1.241 1.770 62 . 19387 L2H HD2' HD2' HD2' HD2' . H . . N 0 . . . 0 no no . . . . 43.807 . 24.655 . 33.375 . -4.345 -0.446 1.684 63 . 19387 L2H HL HL HL HL . H . . N 0 . . . 1 no no . . . . 44.856 . 29.308 . 31.760 . -4.531 -5.039 -0.830 64 . 19387 L2H HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 38.019 . 33.393 . 39.302 . 6.780 -0.123 0.717 65 . 19387 L2H HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 38.197 . 35.179 . 39.347 . 6.343 1.600 0.638 66 . 19387 L2H HH HH HH HH . H . . N 0 . . . 1 no no . . . . 32.786 . 31.271 . 37.413 . 4.314 5.475 -1.065 67 . 19387 L2H HE1' HE1' HE1' HE1' . H . . N 0 . . . 0 no no . . . . 42.115 . 25.444 . 35.151 . -6.555 -1.078 0.669 68 . 19387 L2H HE2' HE2' HE2' HE2' . H . . N 0 . . . 0 no no . . . . 41.036 . 24.140 . 34.550 . -7.001 0.645 0.652 69 . 19387 L2H HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 40.717 . 37.612 . 36.533 . 5.120 -5.046 -1.750 70 . 19387 L2H HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 42.008 . 36.372 . 36.382 . 5.956 -4.825 -0.194 71 . 19387 L2H HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 41.158 . 36.966 . 34.915 . 4.243 -5.307 -0.223 72 . 19387 L2H HI HI HI HI . H . . N 0 . . . 1 no no . . . . 33.818 . 27.350 . 35.311 . -0.524 6.691 -1.194 73 . 19387 L2H HM1 HM1 HM1 HM1 . H . . N 0 . . . 1 no no . . . . 44.817 . 34.781 . 34.081 . 0.008 -6.975 -1.814 74 . 19387 L2H HM3 HM3 HM3 HM3 . H . . N 0 . . . 1 no no . . . . 45.114 . 33.018 . 34.257 . 0.826 -7.323 -0.271 75 . 19387 L2H HM2 HM2 HM2 HM2 . H . . N 0 . . . 1 no no . . . . 44.711 . 33.705 . 32.647 . -0.827 -6.662 -0.273 76 . 19387 L2H HF' HF' HF' HF' . H . . N 0 . . . 1 no no . . . . 41.672 . 25.329 . 32.171 . -6.086 -0.074 -1.549 77 . 19387 L2H HJ HJ HJ HJ . H . . N 0 . . . 1 no no . . . . 37.082 . 24.374 . 33.571 . -5.109 4.733 -1.084 78 . 19387 L2H HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no no . . . . 32.462 . 34.752 . 40.655 . 4.870 0.836 6.345 79 . 19387 L2H HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no no . . . . 33.208 . 35.011 . 39.226 . 6.324 0.414 5.656 80 . 19387 L2H HA3' HA3' HA3' HA3' . H . . N 0 . . . 0 no no . . . . 44.739 . 21.109 . 30.751 . -5.069 0.018 6.319 81 . 19387 L2H HA2' HA2' HA2' HA2' . H . . N 0 . . . 0 no no . . . . 43.158 . 20.827 . 31.052 . -6.527 0.394 5.611 82 . 19387 L2H HK HK HK HK . H . . N 0 . . . 1 no no . . . . 41.371 . 27.740 . 33.871 . -3.350 -0.500 -0.733 83 . 19387 L2H HG HG HG HG . H . . N 0 . . . 1 no no . . . . 36.947 . 32.516 . 36.804 . 3.126 0.944 -0.760 84 . 19387 L2H 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 N10 C20 no N 1 . 19387 L2H 2 . DOUB O5 C21 no N 2 . 19387 L2H 3 . SING C23 O6 yes N 3 . 19387 L2H 4 . DOUB C23 C22 yes N 4 . 19387 L2H 5 . SING C20 C19 no N 5 . 19387 L2H 6 . SING C21 C22 no N 6 . 19387 L2H 7 . SING C21 N5 no N 7 . 19387 L2H 8 . SING O6 C24 yes N 8 . 19387 L2H 9 . SING C22 N6 yes N 9 . 19387 L2H 10 . SING C19 C18 no N 10 . 19387 L2H 11 . SING O4 C15 yes N 11 . 19387 L2H 12 . SING O4 C14 yes N 12 . 19387 L2H 13 . SING C16 C15 no N 13 . 19387 L2H 14 . SING C16 N5 no N 14 . 19387 L2H 15 . SING C16 C17 no N 15 . 19387 L2H 16 . DOUB C15 N4 yes N 16 . 19387 L2H 17 . DOUB C24 N6 yes N 17 . 19387 L2H 18 . SING C24 C25 no N 18 . 19387 L2H 19 . DOUB C14 C13 yes N 19 . 19387 L2H 20 . SING N4 C13 yes N 20 . 19387 L2H 21 . SING C27 C26 no N 21 . 19387 L2H 22 . SING C13 C12 no N 22 . 19387 L2H 23 . SING C18 C17 no N 23 . 19387 L2H 24 . DOUB C25 C26 yes N 24 . 19387 L2H 25 . SING C25 N7 yes N 25 . 19387 L2H 26 . SING C26 O7 yes N 26 . 19387 L2H 27 . SING C12 O3 yes N 27 . 19387 L2H 28 . DOUB C12 N3 yes N 28 . 19387 L2H 29 . DOUB N7 C28 yes N 29 . 19387 L2H 30 . SING O3 C11 yes N 30 . 19387 L2H 31 . SING O7 C28 yes N 31 . 19387 L2H 32 . SING N3 C10 yes N 32 . 19387 L2H 33 . SING C28 C29 no N 33 . 19387 L2H 34 . DOUB C11 C10 yes N 34 . 19387 L2H 35 . SING C10 C9 no N 35 . 19387 L2H 36 . SING C29 N8 yes N 36 . 19387 L2H 37 . DOUB C29 C30 yes N 37 . 19387 L2H 38 . DOUB C9 N2 yes N 38 . 19387 L2H 39 . SING C9 O2 yes N 39 . 19387 L2H 40 . SING C31 C30 no N 40 . 19387 L2H 41 . DOUB N8 C32 yes N 41 . 19387 L2H 42 . SING N2 C7 yes N 42 . 19387 L2H 43 . SING C30 O8 yes N 43 . 19387 L2H 44 . SING O2 C8 yes N 44 . 19387 L2H 45 . DOUB C7 C8 yes N 45 . 19387 L2H 46 . SING C7 C6 no N 46 . 19387 L2H 47 . SING C32 O8 yes N 47 . 19387 L2H 48 . SING C32 C5 no N 48 . 19387 L2H 49 . SING N1 C6 no N 49 . 19387 L2H 50 . SING N1 C5 no N 50 . 19387 L2H 51 . DOUB C6 O1 no N 51 . 19387 L2H 52 . SING C5 C4 no N 52 . 19387 L2H 53 . SING C4 C3 no N 53 . 19387 L2H 54 . SING C2 C3 no N 54 . 19387 L2H 55 . SING C2 C1 no N 55 . 19387 L2H 56 . SING N9 C1 no N 56 . 19387 L2H 57 . SING C1 HB2 no N 57 . 19387 L2H 58 . SING C1 HB1 no N 58 . 19387 L2H 59 . SING C2 HC2 no N 59 . 19387 L2H 60 . SING C2 HC1 no N 60 . 19387 L2H 61 . SING C5 HF no N 61 . 19387 L2H 62 . SING C3 HD2 no N 62 . 19387 L2H 63 . SING C3 HD1 no N 63 . 19387 L2H 64 . SING C20 HB2' no N 64 . 19387 L2H 65 . SING C20 HB1' no N 65 . 19387 L2H 66 . SING C19 HC2' no N 66 . 19387 L2H 67 . SING C19 HC1' no N 67 . 19387 L2H 68 . SING C18 HD1' no N 68 . 19387 L2H 69 . SING C18 HD2' no N 69 . 19387 L2H 70 . SING C23 HL no N 70 . 19387 L2H 71 . SING C4 HE1 no N 71 . 19387 L2H 72 . SING C4 HE2 no N 72 . 19387 L2H 73 . SING C8 HH no N 73 . 19387 L2H 74 . SING C17 HE1' no N 74 . 19387 L2H 75 . SING C17 HE2' no N 75 . 19387 L2H 76 . SING C31 HN3 no N 76 . 19387 L2H 77 . SING C31 HN2 no N 77 . 19387 L2H 78 . SING C31 HN1 no N 78 . 19387 L2H 79 . SING C11 HI no N 79 . 19387 L2H 80 . SING C27 HM1 no N 80 . 19387 L2H 81 . SING C27 HM3 no N 81 . 19387 L2H 82 . SING C27 HM2 no N 82 . 19387 L2H 83 . SING C16 HF' no N 83 . 19387 L2H 84 . SING C14 HJ no N 84 . 19387 L2H 85 . SING N9 HA1 no N 85 . 19387 L2H 86 . SING N9 HA2 no N 86 . 19387 L2H 87 . SING N10 HA3' no N 87 . 19387 L2H 88 . SING N10 HA2' no N 88 . 19387 L2H 89 . SING N5 HK no N 89 . 19387 L2H 90 . SING N1 HG no N 90 . 19387 L2H stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19387 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA (5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*A)-3')' 'natural abundance' . . 1 $DNA_(5'-D(TTGGGTTAGGGTTAGGGTTAGGGA)-3') . . . 0.2 2 mM . . . . 19387 1 2 L2H 'natural abundance' . . 2 $entity_L2H . . . 0.2 2 mM . . . . 19387 1 3 KPi 'natural abundance' . . . . . . 20 . . mM . . . . 19387 1 4 KCl 'natural abundance' . . . . . . 70 . . mM . . . . 19387 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19387 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA (5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*A)-3')' 'natural abundance' . . 1 $DNA_(5'-D(TTGGGTTAGGGTTAGGGTTAGGGA)-3') . . . 0.2 2 mM . . . . 19387 2 2 L2H 'natural abundance' . . 2 $entity_L2H . . . 0.2 2 mM . . . . 19387 2 3 KPi 'natural abundance' . . . . . . 20 . . mM . . . . 19387 2 4 KCl 'natural abundance' . . . . . . 70 . . mM . . . . 19387 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19387 _Sample.ID 3 _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(*TP*TP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*A)-3')' '[U-99% 13C; U-99% 15N]' . . 1 $DNA_(5'-D(TTGGGTTAGGGTTAGGGTTAGGGA)-3') . . 0.2 . . mM . . . . 19387 3 2 L2H 'natural abundance' . . 2 $entity_L2H . . 0.2 . . mM . . . . 19387 3 3 KPi 'natural abundance' . . . . . . 20 . . mM . . . . 19387 3 4 KCl 'natural abundance' . . . . . . 70 . . mM . . . . 19387 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 19387 _Sample.ID 4 _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(*TP*TP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*A)-3')' '[U-99% 13C; U-99% 15N]' . . 1 $DNA_(5'-D(TTGGGTTAGGGTTAGGGTTAGGGA)-3') . . 0.2 . . mM . . . . 19387 4 2 L2H 'natural abundance' . . 2 $entity_L2H . . 0.2 . . mM . . . . 19387 4 3 KPi 'natural abundance' . . . . . . 20 . . mM . . . . 19387 4 4 KCl 'natural abundance' . . . . . . 70 . . mM . . . . 19387 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 19387 _Sample.ID 5 _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(*TP*TP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*A)-3')' '[U-4% 13C]' . . 1 $DNA_(5'-D(TTGGGTTAGGGTTAGGGTTAGGGA)-3') . . . 0.2 1 mM . . . . 19387 5 2 L2H 'natural abundance' . . 2 $entity_L2H . . . 0.2 1 mM . . . . 19387 5 3 KPi 'natural abundance' . . . . . . 20 . . mM . . . . 19387 5 4 KCl 'natural abundance' . . . . . . 70 . . mM . . . . 19387 5 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 19387 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20mM KPi and 70mM KCl' 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' 90 . mM 19387 1 pH 7 . pH 19387 1 pressure 1 . atm 19387 1 temperature 310 . K 19387 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 19387 _Sample_condition_list.ID 2 _Sample_condition_list.Details '20mM KPi and 70mM KCl' 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' 90 . mM 19387 2 pH 7 . pH 19387 2 pressure 1 . atm 19387 2 temperature 298 . K 19387 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 19387 _Sample_condition_list.ID 3 _Sample_condition_list.Details '20mM KPi and 20mM KCl' 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' 40 . mM 19387 3 pH 7 . pH 19387 3 pressure 1 . atm 19387 3 temperature 298 . K 19387 3 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19387 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 19387 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19387 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19387 _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 . . 19387 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19387 2 'data analysis' 19387 2 'peak picking' 19387 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19387 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19387 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19387 3 'structure solution' 19387 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19387 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19387 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19387 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19387 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19387 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19387 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 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 19387 _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 AMX . 600 . . . 19387 1 2 spectrometer_2 Bruker AMX . 700 . . . 19387 1 3 spectrometer_3 Bruker AMX . 400 . . . 19387 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 19387 _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 TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19387 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19387 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19387 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19387 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19387 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19387 1 7 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19387 1 8 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 5 $sample_5 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19387 1 9 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19387 1 10 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 5 $sample_5 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19387 1 11 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19387 1 12 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19387 1 13 '1D JRHMBC' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19387 1 14 '2D 1H-31P HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19387 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 19387 _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 . . . . . . . . . 19387 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 19387 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 19387 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 3 '2D 1H-1H NOESY' . . . 19387 1 4 '2D 1H-1H NOESY' . . . 19387 1 14 '2D 1H-31P HSQC' . . . 19387 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 DT H1' H 1 5.884 0.007 12 1 . . . . 1 DT H1' . 19387 1 2 . 1 1 1 1 DT H2' H 1 2.097 0.004 10 1 . . . . 1 DT H2' . 19387 1 3 . 1 1 1 1 DT H2'' H 1 2.364 0.004 9 1 . . . . 1 DT H2'' . 19387 1 4 . 1 1 1 1 DT H3' H 1 4.661 0.025 12 1 . . . . 1 DT H3' . 19387 1 5 . 1 1 1 1 DT H4' H 1 4.058 0.002 8 1 . . . . 1 DT H4' . 19387 1 6 . 1 1 1 1 DT H5' H 1 3.576 0.003 6 1 . . . . 1 DT H5' . 19387 1 7 . 1 1 1 1 DT H5'' H 1 3.623 0.002 6 1 . . . . 1 DT H5'' . 19387 1 8 . 1 1 1 1 DT H6 H 1 7.332 0.005 17 1 . . . . 1 DT H6 . 19387 1 9 . 1 1 1 1 DT H71 H 1 1.534 0.002 3 2 . . . . 1 DT H71 . 19387 1 10 . 1 1 1 1 DT H72 H 1 1.534 0.002 3 2 . . . . 1 DT H72 . 19387 1 11 . 1 1 1 1 DT H73 H 1 1.534 0.002 3 2 . . . . 1 DT H73 . 19387 1 12 . 1 1 2 2 DT H1' H 1 6.262 0.004 11 1 . . . . 2 DT H1' . 19387 1 13 . 1 1 2 2 DT H2' H 1 2.405 0.003 10 1 . . . . 2 DT H2' . 19387 1 14 . 1 1 2 2 DT H2'' H 1 2.634 0.009 9 1 . . . . 2 DT H2'' . 19387 1 15 . 1 1 2 2 DT H3' H 1 4.917 0.023 13 1 . . . . 2 DT H3' . 19387 1 16 . 1 1 2 2 DT H4' H 1 4.404 0.029 9 1 . . . . 2 DT H4' . 19387 1 17 . 1 1 2 2 DT H5' H 1 4.052 0.001 5 1 . . . . 2 DT H5' . 19387 1 18 . 1 1 2 2 DT H5'' H 1 4.110 0.001 5 1 . . . . 2 DT H5'' . 19387 1 19 . 1 1 2 2 DT H6 H 1 7.593 0.002 23 1 . . . . 2 DT H6 . 19387 1 20 . 1 1 2 2 DT H71 H 1 1.756 0.001 11 2 . . . . 2 DT H71 . 19387 1 21 . 1 1 2 2 DT H72 H 1 1.756 0.001 11 2 . . . . 2 DT H72 . 19387 1 22 . 1 1 2 2 DT H73 H 1 1.756 0.001 11 2 . . . . 2 DT H73 . 19387 1 23 . 1 1 2 2 DT P P 31 -0.378 0.001 2 1 . . . . 2 DT P . 19387 1 24 . 1 1 3 3 DG H1 H 1 11.051 0.165 5 1 . . . . 3 DG H1 . 19387 1 25 . 1 1 3 3 DG H1' H 1 6.000 0.003 13 1 . . . . 3 DG H1' . 19387 1 26 . 1 1 3 3 DG H2' H 1 2.937 0.005 11 1 . . . . 3 DG H2' . 19387 1 27 . 1 1 3 3 DG H2'' H 1 3.340 0.002 11 1 . . . . 3 DG H2'' . 19387 1 28 . 1 1 3 3 DG H3' H 1 4.928 0.025 10 1 . . . . 3 DG H3' . 19387 1 29 . 1 1 3 3 DG H4' H 1 4.529 0.027 12 1 . . . . 3 DG H4' . 19387 1 30 . 1 1 3 3 DG H5' H 1 4.265 0.004 5 1 . . . . 3 DG H5' . 19387 1 31 . 1 1 3 3 DG H5'' H 1 4.321 0.003 6 1 . . . . 3 DG H5'' . 19387 1 32 . 1 1 3 3 DG H8 H 1 7.176 0.002 27 1 . . . . 3 DG H8 . 19387 1 33 . 1 1 3 3 DG H21 H 1 8.068 1.405 2 2 . . . . 3 DG H21 . 19387 1 34 . 1 1 3 3 DG H22 H 1 8.068 1.405 2 2 . . . . 3 DG H22 . 19387 1 35 . 1 1 3 3 DG P P 31 0.335 0.001 2 1 . . . . 3 DG P . 19387 1 36 . 1 1 4 4 DG H1 H 1 11.248 0.002 4 1 . . . . 4 DG H1 . 19387 1 37 . 1 1 4 4 DG H1' H 1 5.745 0.001 16 1 . . . . 4 DG H1' . 19387 1 38 . 1 1 4 4 DG H2' H 1 2.548 0.002 8 1 . . . . 4 DG H2' . 19387 1 39 . 1 1 4 4 DG H2'' H 1 2.664 0.002 7 1 . . . . 4 DG H2'' . 19387 1 40 . 1 1 4 4 DG H3' H 1 5.027 0.025 11 1 . . . . 4 DG H3' . 19387 1 41 . 1 1 4 4 DG H4' H 1 4.310 0.027 9 1 . . . . 4 DG H4' . 19387 1 42 . 1 1 4 4 DG H5' H 1 4.005 0.002 5 1 . . . . 4 DG H5' . 19387 1 43 . 1 1 4 4 DG H5'' H 1 4.096 0.003 5 1 . . . . 4 DG H5'' . 19387 1 44 . 1 1 4 4 DG H8 H 1 7.899 0.002 24 1 . . . . 4 DG H8 . 19387 1 45 . 1 1 4 4 DG P P 31 -0.635 0.007 2 1 . . . . 4 DG P . 19387 1 46 . 1 1 5 5 DG H1 H 1 10.808 0.001 6 1 . . . . 5 DG H1 . 19387 1 47 . 1 1 5 5 DG H1' H 1 6.311 0.000 9 1 . . . . 5 DG H1' . 19387 1 48 . 1 1 5 5 DG H2' H 1 2.554 0.003 6 1 . . . . 5 DG H2' . 19387 1 49 . 1 1 5 5 DG H2'' H 1 2.666 0.003 6 1 . . . . 5 DG H2'' . 19387 1 50 . 1 1 5 5 DG H3' H 1 5.060 0.026 10 1 . . . . 5 DG H3' . 19387 1 51 . 1 1 5 5 DG H4' H 1 4.158 0.028 8 1 . . . . 5 DG H4' . 19387 1 52 . 1 1 5 5 DG H8 H 1 7.770 0.000 13 1 . . . . 5 DG H8 . 19387 1 53 . 1 1 5 5 DG P P 31 -0.466 0.007 2 1 . . . . 5 DG P . 19387 1 54 . 1 1 6 6 DT H1' H 1 6.449 0.005 10 1 . . . . 6 DT H1' . 19387 1 55 . 1 1 6 6 DT H2' H 1 2.366 0.003 5 1 . . . . 6 DT H2' . 19387 1 56 . 1 1 6 6 DT H2'' H 1 2.594 0.004 5 1 . . . . 6 DT H2'' . 19387 1 57 . 1 1 6 6 DT H3' H 1 4.824 0.028 9 1 . . . . 6 DT H3' . 19387 1 58 . 1 1 6 6 DT H4' H 1 4.490 0.026 11 1 . . . . 6 DT H4' . 19387 1 59 . 1 1 6 6 DT H5' H 1 4.094 0.002 4 1 . . . . 6 DT H5' . 19387 1 60 . 1 1 6 6 DT H5'' H 1 4.279 0.004 4 1 . . . . 6 DT H5'' . 19387 1 61 . 1 1 6 6 DT H6 H 1 7.834 0.004 13 1 . . . . 6 DT H6 . 19387 1 62 . 1 1 6 6 DT H71 H 1 2.007 0.001 13 2 . . . . 6 DT H71 . 19387 1 63 . 1 1 6 6 DT H72 H 1 2.007 0.001 13 2 . . . . 6 DT H72 . 19387 1 64 . 1 1 6 6 DT H73 H 1 2.007 0.001 13 2 . . . . 6 DT H73 . 19387 1 65 . 1 1 6 6 DT P P 31 -0.181 0.001 2 1 . . . . 6 DT P . 19387 1 66 . 1 1 7 7 DT H1' H 1 6.460 0.002 7 1 . . . . 7 DT H1' . 19387 1 67 . 1 1 7 7 DT H2' H 1 2.465 0.004 7 1 . . . . 7 DT H2' . 19387 1 68 . 1 1 7 7 DT H2'' H 1 2.622 0.003 7 1 . . . . 7 DT H2'' . 19387 1 69 . 1 1 7 7 DT H3' H 1 5.008 0.025 10 1 . . . . 7 DT H3' . 19387 1 70 . 1 1 7 7 DT H4' H 1 4.411 0.029 8 1 . . . . 7 DT H4' . 19387 1 71 . 1 1 7 7 DT H6 H 1 7.844 0.005 13 1 . . . . 7 DT H6 . 19387 1 72 . 1 1 7 7 DT H71 H 1 2.116 0.001 10 2 . . . . 7 DT H71 . 19387 1 73 . 1 1 7 7 DT H72 H 1 2.116 0.001 10 2 . . . . 7 DT H72 . 19387 1 74 . 1 1 7 7 DT H73 H 1 2.116 0.001 10 2 . . . . 7 DT H73 . 19387 1 75 . 1 1 7 7 DT P P 31 -0.547 0.000 2 1 . . . . 7 DT P . 19387 1 76 . 1 1 8 8 DA H1' H 1 6.470 0.003 18 1 . . . . 8 DA H1' . 19387 1 77 . 1 1 8 8 DA H2 H 1 7.958 0.005 17 1 . . . . 8 DA H2 . 19387 1 78 . 1 1 8 8 DA H2' H 1 2.873 0.003 7 1 . . . . 8 DA H2' . 19387 1 79 . 1 1 8 8 DA H2'' H 1 3.052 0.003 7 1 . . . . 8 DA H2'' . 19387 1 80 . 1 1 8 8 DA H3' H 1 5.123 0.027 9 1 . . . . 8 DA H3' . 19387 1 81 . 1 1 8 8 DA H4' H 1 4.518 0.028 9 1 . . . . 8 DA H4' . 19387 1 82 . 1 1 8 8 DA H5' H 1 4.185 0.001 4 1 . . . . 8 DA H5' . 19387 1 83 . 1 1 8 8 DA H5'' H 1 4.283 0.002 4 1 . . . . 8 DA H5'' . 19387 1 84 . 1 1 8 8 DA H8 H 1 8.551 0.001 27 1 . . . . 8 DA H8 . 19387 1 85 . 1 1 8 8 DA P P 31 0.504 0.001 2 1 . . . . 8 DA P . 19387 1 86 . 1 1 9 9 DG H1 H 1 11.318 0.140 7 1 . . . . 9 DG H1 . 19387 1 87 . 1 1 9 9 DG H1' H 1 5.995 0.001 10 1 . . . . 9 DG H1' . 19387 1 88 . 1 1 9 9 DG H2' H 1 2.988 0.003 9 1 . . . . 9 DG H2' . 19387 1 89 . 1 1 9 9 DG H2'' H 1 3.444 0.002 9 1 . . . . 9 DG H2'' . 19387 1 90 . 1 1 9 9 DG H3' H 1 5.061 0.036 7 1 . . . . 9 DG H3' . 19387 1 91 . 1 1 9 9 DG H4' H 1 4.489 0.037 6 1 . . . . 9 DG H4' . 19387 1 92 . 1 1 9 9 DG H8 H 1 7.428 0.002 16 1 . . . . 9 DG H8 . 19387 1 93 . 1 1 9 9 DG P P 31 -0.044 0.002 2 1 . . . . 9 DG P . 19387 1 94 . 1 1 10 10 DG H1 H 1 11.803 0.001 4 1 . . . . 10 DG H1 . 19387 1 95 . 1 1 10 10 DG H1' H 1 5.656 0.001 15 1 . . . . 10 DG H1' . 19387 1 96 . 1 1 10 10 DG H2' H 1 2.626 0.003 6 2 . . . . 10 DG H2' . 19387 1 97 . 1 1 10 10 DG H2'' H 1 2.626 0.003 6 2 . . . . 10 DG H2'' . 19387 1 98 . 1 1 10 10 DG H3' H 1 5.085 0.028 8 1 . . . . 10 DG H3' . 19387 1 99 . 1 1 10 10 DG H4' H 1 4.380 0.029 8 1 . . . . 10 DG H4' . 19387 1 100 . 1 1 10 10 DG H5' H 1 4.272 0.002 4 1 . . . . 10 DG H5' . 19387 1 101 . 1 1 10 10 DG H5'' H 1 4.332 0.001 4 1 . . . . 10 DG H5'' . 19387 1 102 . 1 1 10 10 DG H8 H 1 8.057 0.001 21 1 . . . . 10 DG H8 . 19387 1 103 . 1 1 10 10 DG P P 31 -0.528 0.001 2 1 . . . . 10 DG P . 19387 1 104 . 1 1 11 11 DG H1 H 1 11.124 0.016 10 1 . . . . 11 DG H1 . 19387 1 105 . 1 1 11 11 DG H1' H 1 6.282 0.002 7 1 . . . . 11 DG H1' . 19387 1 106 . 1 1 11 11 DG H2' H 1 2.541 0.003 8 1 . . . . 11 DG H2' . 19387 1 107 . 1 1 11 11 DG H2'' H 1 2.664 0.006 9 1 . . . . 11 DG H2'' . 19387 1 108 . 1 1 11 11 DG H3' H 1 5.049 0.031 7 1 . . . . 11 DG H3' . 19387 1 109 . 1 1 11 11 DG H4' H 1 4.518 0.032 7 1 . . . . 11 DG H4' . 19387 1 110 . 1 1 11 11 DG H8 H 1 7.931 0.003 20 1 . . . . 11 DG H8 . 19387 1 111 . 1 1 11 11 DG P P 31 0.169 0.004 2 1 . . . . 11 DG P . 19387 1 112 . 1 1 12 12 DT H1' H 1 6.285 0.002 9 1 . . . . 12 DT H1' . 19387 1 113 . 1 1 12 12 DT H2' H 1 2.420 0.002 6 1 . . . . 12 DT H2' . 19387 1 114 . 1 1 12 12 DT H2'' H 1 2.506 0.006 6 1 . . . . 12 DT H2'' . 19387 1 115 . 1 1 12 12 DT H3' H 1 4.702 0.029 8 1 . . . . 12 DT H3' . 19387 1 116 . 1 1 12 12 DT H4' H 1 4.207 0.037 6 1 . . . . 12 DT H4' . 19387 1 117 . 1 1 12 12 DT H6 H 1 7.614 0.003 12 1 . . . . 12 DT H6 . 19387 1 118 . 1 1 12 12 DT H71 H 1 1.894 0.004 2 2 . . . . 12 DT H71 . 19387 1 119 . 1 1 12 12 DT H72 H 1 1.894 0.004 2 2 . . . . 12 DT H72 . 19387 1 120 . 1 1 12 12 DT H73 H 1 1.894 0.004 2 2 . . . . 12 DT H73 . 19387 1 121 . 1 1 12 12 DT P P 31 0.239 0.000 2 1 . . . . 12 DT P . 19387 1 122 . 1 1 13 13 DT H1' H 1 5.341 0.003 13 1 . . . . 13 DT H1' . 19387 1 123 . 1 1 13 13 DT H2' H 1 1.325 0.005 10 1 . . . . 13 DT H2' . 19387 1 124 . 1 1 13 13 DT H2'' H 1 2.166 0.002 10 1 . . . . 13 DT H2'' . 19387 1 125 . 1 1 13 13 DT H3' H 1 4.482 0.026 9 1 . . . . 13 DT H3' . 19387 1 126 . 1 1 13 13 DT H4' H 1 3.929 0.027 10 1 . . . . 13 DT H4' . 19387 1 127 . 1 1 13 13 DT H5' H 1 3.543 0.002 11 1 . . . . 13 DT H5' . 19387 1 128 . 1 1 13 13 DT H5'' H 1 3.859 0.002 10 1 . . . . 13 DT H5'' . 19387 1 129 . 1 1 13 13 DT H6 H 1 6.547 0.001 13 1 . . . . 13 DT H6 . 19387 1 130 . 1 1 13 13 DT H71 H 1 1.292 0.001 4 2 . . . . 13 DT H71 . 19387 1 131 . 1 1 13 13 DT H72 H 1 1.292 0.001 4 2 . . . . 13 DT H72 . 19387 1 132 . 1 1 13 13 DT H73 H 1 1.292 0.001 4 2 . . . . 13 DT H73 . 19387 1 133 . 1 1 13 13 DT P P 31 -0.104 0.001 2 1 . . . . 13 DT P . 19387 1 134 . 1 1 14 14 DA H1' H 1 6.231 0.001 9 1 . . . . 14 DA H1' . 19387 1 135 . 1 1 14 14 DA H2 H 1 7.262 0.001 10 1 . . . . 14 DA H2 . 19387 1 136 . 1 1 14 14 DA H2' H 1 2.202 0.089 7 1 . . . . 14 DA H2' . 19387 1 137 . 1 1 14 14 DA H2'' H 1 2.383 0.088 7 1 . . . . 14 DA H2'' . 19387 1 138 . 1 1 14 14 DA H3' H 1 4.623 0.030 8 1 . . . . 14 DA H3' . 19387 1 139 . 1 1 14 14 DA H4' H 1 4.096 0.028 9 1 . . . . 14 DA H4' . 19387 1 140 . 1 1 14 14 DA H5' H 1 3.468 0.002 9 2 . . . . 14 DA H5' . 19387 1 141 . 1 1 14 14 DA H5'' H 1 3.468 0.002 9 2 . . . . 14 DA H5'' . 19387 1 142 . 1 1 14 14 DA H8 H 1 7.689 0.001 19 1 . . . . 14 DA H8 . 19387 1 143 . 1 1 14 14 DA P P 31 -1.401 0.006 2 1 . . . . 14 DA P . 19387 1 144 . 1 1 15 15 DG H1 H 1 11.262 0.006 7 1 . . . . 15 DG H1 . 19387 1 145 . 1 1 15 15 DG H1' H 1 6.099 0.002 7 1 . . . . 15 DG H1' . 19387 1 146 . 1 1 15 15 DG H2' H 1 3.030 0.003 7 1 . . . . 15 DG H2' . 19387 1 147 . 1 1 15 15 DG H2'' H 1 3.559 0.002 7 1 . . . . 15 DG H2'' . 19387 1 148 . 1 1 15 15 DG H3' H 1 4.838 0.031 6 1 . . . . 15 DG H3' . 19387 1 149 . 1 1 15 15 DG H4' H 1 4.455 0.032 7 1 . . . . 15 DG H4' . 19387 1 150 . 1 1 15 15 DG H8 H 1 7.443 0.002 14 1 . . . . 15 DG H8 . 19387 1 151 . 1 1 15 15 DG P P 31 -0.196 0.001 2 1 . . . . 15 DG P . 19387 1 152 . 1 1 16 16 DG H1 H 1 11.058 0.001 5 1 . . . . 16 DG H1 . 19387 1 153 . 1 1 16 16 DG H1' H 1 5.819 0.002 9 1 . . . . 16 DG H1' . 19387 1 154 . 1 1 16 16 DG H2' H 1 2.574 0.005 5 1 . . . . 16 DG H2' . 19387 1 155 . 1 1 16 16 DG H2'' H 1 2.623 0.007 5 1 . . . . 16 DG H2'' . 19387 1 156 . 1 1 16 16 DG H3' H 1 5.012 0.026 9 1 . . . . 16 DG H3' . 19387 1 157 . 1 1 16 16 DG H4' H 1 4.242 0.032 7 1 . . . . 16 DG H4' . 19387 1 158 . 1 1 16 16 DG H8 H 1 7.399 0.004 11 1 . . . . 16 DG H8 . 19387 1 159 . 1 1 16 16 DG P P 31 -0.585 0.005 2 1 . . . . 16 DG P . 19387 1 160 . 1 1 17 17 DG H1 H 1 11.370 0.001 4 1 . . . . 17 DG H1 . 19387 1 161 . 1 1 17 17 DG H1' H 1 6.027 0.004 11 1 . . . . 17 DG H1' . 19387 1 162 . 1 1 17 17 DG H2' H 1 2.308 0.005 9 1 . . . . 17 DG H2' . 19387 1 163 . 1 1 17 17 DG H2'' H 1 2.634 0.010 6 1 . . . . 17 DG H2'' . 19387 1 164 . 1 1 17 17 DG H3' H 1 4.932 0.026 10 1 . . . . 17 DG H3' . 19387 1 165 . 1 1 17 17 DG H4' H 1 4.409 0.032 7 1 . . . . 17 DG H4' . 19387 1 166 . 1 1 17 17 DG H8 H 1 8.161 0.002 26 1 . . . . 17 DG H8 . 19387 1 167 . 1 1 17 17 DG H21 H 1 9.814 0.000 1 2 . . . . 17 DG H21 . 19387 1 168 . 1 1 17 17 DG H22 H 1 9.814 0.000 1 2 . . . . 17 DG H22 . 19387 1 169 . 1 1 17 17 DG P P 31 -1.171 0.000 2 1 . . . . 17 DG P . 19387 1 170 . 1 1 18 18 DT H1' H 1 6.287 0.003 17 1 . . . . 18 DT H1' . 19387 1 171 . 1 1 18 18 DT H2' H 1 2.301 0.003 7 1 . . . . 18 DT H2' . 19387 1 172 . 1 1 18 18 DT H2'' H 1 2.721 0.004 7 1 . . . . 18 DT H2'' . 19387 1 173 . 1 1 18 18 DT H3' H 1 4.824 0.027 8 1 . . . . 18 DT H3' . 19387 1 174 . 1 1 18 18 DT H4' H 1 4.266 0.032 7 1 . . . . 18 DT H4' . 19387 1 175 . 1 1 18 18 DT H6 H 1 7.616 0.008 17 1 . . . . 18 DT H6 . 19387 1 176 . 1 1 18 18 DT H71 H 1 1.914 0.003 6 2 . . . . 18 DT H71 . 19387 1 177 . 1 1 18 18 DT H72 H 1 1.914 0.003 6 2 . . . . 18 DT H72 . 19387 1 178 . 1 1 18 18 DT H73 H 1 1.914 0.003 6 2 . . . . 18 DT H73 . 19387 1 179 . 1 1 18 18 DT P P 31 0.230 0.001 2 1 . . . . 18 DT P . 19387 1 180 . 1 1 19 19 DT H1' H 1 5.888 0.002 22 1 . . . . 19 DT H1' . 19387 1 181 . 1 1 19 19 DT H2' H 1 1.515 0.004 13 1 . . . . 19 DT H2' . 19387 1 182 . 1 1 19 19 DT H2'' H 1 1.756 0.005 13 1 . . . . 19 DT H2'' . 19387 1 183 . 1 1 19 19 DT H3' H 1 4.741 0.024 12 1 . . . . 19 DT H3' . 19387 1 184 . 1 1 19 19 DT H4' H 1 4.161 0.030 8 1 . . . . 19 DT H4' . 19387 1 185 . 1 1 19 19 DT H5' H 1 4.011 0.005 8 1 . . . . 19 DT H5' . 19387 1 186 . 1 1 19 19 DT H5'' H 1 4.048 0.006 8 1 . . . . 19 DT H5'' . 19387 1 187 . 1 1 19 19 DT H6 H 1 7.395 0.003 23 1 . . . . 19 DT H6 . 19387 1 188 . 1 1 19 19 DT H71 H 1 1.588 0.002 5 2 . . . . 19 DT H71 . 19387 1 189 . 1 1 19 19 DT H72 H 1 1.588 0.002 5 2 . . . . 19 DT H72 . 19387 1 190 . 1 1 19 19 DT H73 H 1 1.588 0.002 5 2 . . . . 19 DT H73 . 19387 1 191 . 1 1 19 19 DT P P 31 -0.168 0.003 2 1 . . . . 19 DT P . 19387 1 192 . 1 1 20 20 DA H1' H 1 6.556 0.007 10 1 . . . . 20 DA H1' . 19387 1 193 . 1 1 20 20 DA H2 H 1 8.149 0.002 4 1 . . . . 20 DA H2 . 19387 1 194 . 1 1 20 20 DA H2' H 1 2.851 0.003 8 2 . . . . 20 DA H2' . 19387 1 195 . 1 1 20 20 DA H2'' H 1 2.851 0.003 8 2 . . . . 20 DA H2'' . 19387 1 196 . 1 1 20 20 DA H3' H 1 5.098 0.029 9 1 . . . . 20 DA H3' . 19387 1 197 . 1 1 20 20 DA H4' H 1 4.698 0.030 7 1 . . . . 20 DA H4' . 19387 1 198 . 1 1 20 20 DA H8 H 1 8.557 0.004 24 1 . . . . 20 DA H8 . 19387 1 199 . 1 1 20 20 DA P P 31 -0.432 0.000 2 1 . . . . 20 DA P . 19387 1 200 . 1 1 21 21 DG H1 H 1 11.226 0.001 7 1 . . . . 21 DG H1 . 19387 1 201 . 1 1 21 21 DG H1' H 1 6.045 0.003 10 1 . . . . 21 DG H1' . 19387 1 202 . 1 1 21 21 DG H2' H 1 3.000 0.004 9 1 . . . . 21 DG H2' . 19387 1 203 . 1 1 21 21 DG H2'' H 1 3.833 0.004 8 1 . . . . 21 DG H2'' . 19387 1 204 . 1 1 21 21 DG H3' H 1 5.057 0.029 7 1 . . . . 21 DG H3' . 19387 1 205 . 1 1 21 21 DG H4' H 1 4.525 0.030 9 1 . . . . 21 DG H4' . 19387 1 206 . 1 1 21 21 DG H8 H 1 7.367 0.004 13 1 . . . . 21 DG H8 . 19387 1 207 . 1 1 21 21 DG P P 31 -0.020 0.001 2 1 . . . . 21 DG P . 19387 1 208 . 1 1 22 22 DG H1 H 1 11.058 0.000 2 1 . . . . 22 DG H1 . 19387 1 209 . 1 1 22 22 DG H1' H 1 5.816 0.001 6 1 . . . . 22 DG H1' . 19387 1 210 . 1 1 22 22 DG H2' H 1 2.564 0.002 5 1 . . . . 22 DG H2' . 19387 1 211 . 1 1 22 22 DG H2'' H 1 2.755 0.002 8 1 . . . . 22 DG H2'' . 19387 1 212 . 1 1 22 22 DG H3' H 1 5.043 0.029 8 1 . . . . 22 DG H3' . 19387 1 213 . 1 1 22 22 DG H4' H 1 4.415 0.032 6 1 . . . . 22 DG H4' . 19387 1 214 . 1 1 22 22 DG H8 H 1 8.012 0.002 20 1 . . . . 22 DG H8 . 19387 1 215 . 1 1 22 22 DG P P 31 -0.654 0.000 2 1 . . . . 22 DG P . 19387 1 216 . 1 1 23 23 DG H1 H 1 10.484 0.001 9 1 . . . . 23 DG H1 . 19387 1 217 . 1 1 23 23 DG H1' H 1 5.824 0.003 7 1 . . . . 23 DG H1' . 19387 1 218 . 1 1 23 23 DG H2' H 1 2.174 0.002 11 1 . . . . 23 DG H2' . 19387 1 219 . 1 1 23 23 DG H2'' H 1 2.555 0.007 6 1 . . . . 23 DG H2'' . 19387 1 220 . 1 1 23 23 DG H3' H 1 4.925 0.027 10 1 . . . . 23 DG H3' . 19387 1 221 . 1 1 23 23 DG H4' H 1 4.405 0.033 6 1 . . . . 23 DG H4' . 19387 1 222 . 1 1 23 23 DG H8 H 1 7.350 0.003 16 1 . . . . 23 DG H8 . 19387 1 223 . 1 1 23 23 DG P P 31 -0.581 0.000 2 1 . . . . 23 DG P . 19387 1 224 . 1 1 24 24 DA H1' H 1 6.155 0.001 12 1 . . . . 24 DA H1' . 19387 1 225 . 1 1 24 24 DA H2 H 1 7.553 0.002 8 1 . . . . 24 DA H2 . 19387 1 226 . 1 1 24 24 DA H2' H 1 2.450 0.002 8 1 . . . . 24 DA H2' . 19387 1 227 . 1 1 24 24 DA H2'' H 1 2.720 0.004 8 1 . . . . 24 DA H2'' . 19387 1 228 . 1 1 24 24 DA H3' H 1 4.716 0.004 8 1 . . . . 24 DA H3' . 19387 1 229 . 1 1 24 24 DA H4' H 1 4.220 0.031 7 1 . . . . 24 DA H4' . 19387 1 230 . 1 1 24 24 DA H5' H 1 4.150 0.001 4 2 . . . . 24 DA H5' . 19387 1 231 . 1 1 24 24 DA H5'' H 1 4.150 0.001 4 2 . . . . 24 DA H5'' . 19387 1 232 . 1 1 24 24 DA H8 H 1 7.947 0.001 18 1 . . . . 24 DA H8 . 19387 1 233 . 1 1 24 24 DA P P 31 -0.390 0.001 2 1 . . . . 24 DA P . 19387 1 234 . 2 2 1 1 L2H HB1 H 1 2.860 0.002 7 2 . . . . 25 L2H HB1 . 19387 1 235 . 2 2 1 1 L2H HB1' H 1 2.832 0.010 6 2 . . . . 25 L2H HB1' . 19387 1 236 . 2 2 1 1 L2H HB2 H 1 2.860 0.002 7 2 . . . . 25 L2H HB2 . 19387 1 237 . 2 2 1 1 L2H HB2' H 1 2.832 0.010 6 2 . . . . 25 L2H HB2' . 19387 1 238 . 2 2 1 1 L2H HC1 H 1 1.541 0.005 10 1 . . . . 25 L2H HC1 . 19387 1 239 . 2 2 1 1 L2H HC1' H 1 1.631 0.003 12 2 . . . . 25 L2H HC1' . 19387 1 240 . 2 2 1 1 L2H HC2 H 1 1.608 0.007 9 1 . . . . 25 L2H HC2 . 19387 1 241 . 2 2 1 1 L2H HC2' H 1 1.631 0.003 12 2 . . . . 25 L2H HC2' . 19387 1 242 . 2 2 1 1 L2H HD1 H 1 0.934 0.004 11 1 . . . . 25 L2H HD1 . 19387 1 243 . 2 2 1 1 L2H HD1' H 1 0.965 0.004 9 1 . . . . 25 L2H HD1' . 19387 1 244 . 2 2 1 1 L2H HD2 H 1 1.343 0.005 11 1 . . . . 25 L2H HD2 . 19387 1 245 . 2 2 1 1 L2H HD2' H 1 1.366 0.003 9 1 . . . . 25 L2H HD2' . 19387 1 246 . 2 2 1 1 L2H HE1 H 1 1.843 0.003 8 1 . . . . 25 L2H HE1 . 19387 1 247 . 2 2 1 1 L2H HE1' H 1 1.920 0.002 7 1 . . . . 25 L2H HE1' . 19387 1 248 . 2 2 1 1 L2H HE2 H 1 2.122 0.007 7 1 . . . . 25 L2H HE2 . 19387 1 249 . 2 2 1 1 L2H HE2' H 1 1.966 0.005 7 1 . . . . 25 L2H HE2' . 19387 1 250 . 2 2 1 1 L2H HF H 1 4.845 0.002 9 1 . . . . 25 L2H HF . 19387 1 251 . 2 2 1 1 L2H HF' H 1 4.293 0.004 6 1 . . . . 25 L2H HF' . 19387 1 252 . 2 2 1 1 L2H HG H 1 7.721 0.003 4 1 . . . . 25 L2H HG . 19387 1 253 . 2 2 1 1 L2H HH H 1 7.506 0.001 7 1 . . . . 25 L2H HH . 19387 1 254 . 2 2 1 1 L2H HI H 1 8.052 0.001 17 1 . . . . 25 L2H HI . 19387 1 255 . 2 2 1 1 L2H HJ H 1 8.484 0.002 21 1 . . . . 25 L2H HJ . 19387 1 256 . 2 2 1 1 L2H HK H 1 7.795 0.001 6 1 . . . . 25 L2H HK . 19387 1 257 . 2 2 1 1 L2H HL H 1 7.845 0.001 11 1 . . . . 25 L2H HL . 19387 1 258 . 2 2 1 1 L2H HM1 H 1 2.305 0.003 5 2 . . . . 25 L2H HM1 . 19387 1 259 . 2 2 1 1 L2H HM2 H 1 2.305 0.003 5 2 . . . . 25 L2H HM2 . 19387 1 260 . 2 2 1 1 L2H HM3 H 1 2.305 0.003 5 2 . . . . 25 L2H HM3 . 19387 1 261 . 2 2 1 1 L2H HN1 H 1 2.400 0.001 13 2 . . . . 25 L2H HN1 . 19387 1 262 . 2 2 1 1 L2H HN2 H 1 2.400 0.001 13 2 . . . . 25 L2H HN2 . 19387 1 263 . 2 2 1 1 L2H HN3 H 1 2.400 0.001 13 2 . . . . 25 L2H HN3 . 19387 1 stop_ save_