data_34296 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Polyamide - DNA complex NMR structure ; _BMRB_accession_number 34296 _BMRB_flat_file_name bmr34296.str _Entry_type original _Submission_date 2018-07-03 _Accession_date 2018-07-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aman K. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 250 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-31 update BMRB 'update entry citation' 2018-11-21 original author 'original release' stop_ _Original_release_date 2018-11-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and Kinetic Profiling of Allosteric Modulation of Duplex DNA Induced by DNA-Binding Polyamide Analogues. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30407668 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aman Khalid . . 2 Padroni Giacomo . . 3 Parkinson John A. . 4 Welte Thomas . . 5 Burley Glenn A. . stop_ _Journal_abbreviation Chemistry _Journal_volume 25 _Journal_issue 11 _Journal_ISSN 1521-3765 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2757 _Page_last 2763 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 entity_2 $entity_FGW stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common entity_1 _Molecular_mass 3940.603 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; XCGATGTACATCG ; loop_ _Residue_seq_code _Residue_label 1 PA9 2 DC 3 DG 4 DA 5 DT 6 DG 7 DT 8 DA 9 DC 10 DA 11 DT 12 DC 13 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PA9 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common N~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine _BMRB_code PA9 _PDB_code PA9 _Standard_residue_derivative . _Molecular_mass 296.214 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? C1 C1 C . 0 . ? O1 O1 O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? C3 C3 C . 0 . ? O2 O2 O . 0 . ? C4 C4 C . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HBA HBA H . 0 . ? HG HG H . 0 . ? HGA HGA H . 0 . ? HD HD H . 0 . ? HDA HDA H . 0 . ? HOXT HOXT H . 0 . ? HO2P HO2P H . 0 . ? HO3P HO3P H . 0 . ? HN1 HN1 H . 0 . ? H2 H2 H . 0 . ? H2A H2A H . 0 . ? H2B H2B H . 0 . ? HN2 HN2 H . 0 . ? H4 H4 H . 0 . ? H4A H4A H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C CA ? ? SING CA N1 ? ? SING CA CB ? ? SING CA HA ? ? SING CG CB ? ? SING CB HB ? ? SING CB HBA ? ? SING CG CD ? ? SING CG HG ? ? SING CG HGA ? ? SING CD N2 ? ? SING CD HD ? ? SING CD HDA ? ? DOUB O C ? ? SING OXT C ? ? SING OXT HOXT ? ? DOUB O1 C1 ? ? SING C1 C2 ? ? SING C1 N1 ? ? DOUB O1P P ? ? SING C4 P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HO2P ? ? SING O3P HO3P ? ? SING N1 HN1 ? ? SING C2 H2 ? ? SING C2 H2A ? ? SING C2 H2B ? ? SING N2 C3 ? ? SING N2 HN2 ? ? DOUB O2 C3 ? ? SING C3 C4 ? ? SING C4 H4 ? ? SING C4 H4A ? ? stop_ save_ ############# # Ligands # ############# save_FGW _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_FGW (~{N}-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-propan-2-ylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoylamino]imidazole-2-carboxamide)" _BMRB_code FGW _PDB_code FGW _Molecular_mass 1250.372 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C03 C03 C . 0 . ? C04 C04 C . 0 . ? C05 C05 C . 0 . ? N02 N02 N . 0 . ? N01 N01 N . 0 . ? C01 C01 C . 0 . ? C02 C02 C . 0 . ? C11 C11 C . 0 . ? N03 N03 N . 0 . ? O11 O11 O . 0 . ? C14 C14 C . 0 . ? N11 N11 N . 0 . ? O21 O21 O . 0 . ? C13 C13 C . 0 . ? N12 N12 N . 0 . ? O31 O31 O . 0 . ? C15 C15 C . 0 . ? N21 N21 N . 0 . ? O41 O41 O . 0 . ? CM1 CM1 C . 0 . ? N22 N22 N . 0 . ? O91 O91 O . 0 . ? C12 C12 C . 0 . ? N31 N31 N . 0 . ? O51 O51 O . 0 . ? C21 C21 C . 0 . ? O61 O61 O . 0 . ? C24 C24 C . 0 . ? N32 N32 N . 0 . ? O71 O71 O . 0 . ? C25 C25 C . 0 . ? N41 N41 N . 0 . ? O81 O81 O . 0 . ? CM2 CM2 C . 0 . ? N42 N42 N . 0 . ? C22 C22 C . 0 . ? N43 N43 N . 0 . ? C23 C23 C . 0 . ? C31 C31 C . 0 . ? N91 N91 N . 0 . ? C34 C34 C . 0 . ? N51 N51 N . 0 . ? C35 C35 C . 0 . ? N52 N52 N . 0 . ? CM3 CM3 C . 0 . ? N61 N61 N . 0 . ? C32 C32 C . 0 . ? N62 N62 N . 0 . ? C41 C41 C . 0 . ? N71 N71 N . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? N72 N72 N . 0 . ? C44 C44 C . 0 . ? CM4 CM4 C . 0 . ? C91 C91 C . 0 . ? C08 C08 C . 0 . ? C51 C51 C . 0 . ? C54 C54 C . 0 . ? C53 C53 C . 0 . ? C55 C55 C . 0 . ? CM5 CM5 C . 0 . ? C52 C52 C . 0 . ? C61 C61 C . 0 . ? C63 C63 C . 0 . ? C64 C64 C . 0 . ? C65 C65 C . 0 . ? CM6 CM6 C . 0 . ? C62 C62 C . 0 . ? C71 C71 C . 0 . ? C74 C74 C . 0 . ? C75 C75 C . 0 . ? CM7 CM7 C . 0 . ? C72 C72 C . 0 . ? C81 C81 C . 0 . ? C92 C92 C . 0 . ? C93 C93 C . 0 . ? C94 C94 C . 0 . ? C33 C33 C . 0 . ? C73 C73 C . 0 . ? C07 C07 C . 0 . ? C06 C06 C . 0 . ? O01 O01 O . 0 . ? C83 C83 C . 0 . ? N81 N81 N . 0 . ? C88 C88 C . 0 . ? C82 C82 C . 0 . ? N82 N82 N . 0 . ? C84 C84 C . 0 . ? C9 C9 C . 0 . ? C8 C8 C . 0 . ? H032 H032 H . 0 . ? H031 H031 H . 0 . ? H041 H041 H . 0 . ? H042 H042 H . 0 . ? H052 H052 H . 0 . ? H051 H051 H . 0 . ? HN02 HN02 H . 0 . ? H005 H005 H . 0 . ? H006 H006 H . 0 . ? H004 H004 H . 0 . ? H002 H002 H . 0 . ? H003 H003 H . 0 . ? H001 H001 H . 0 . ? HN03 HN03 H . 0 . ? H13 H13 H . 0 . ? HN1 HN1 H . 0 . ? H15 H15 H . 0 . ? H111 H111 H . 0 . ? H113 H113 H . 0 . ? H112 H112 H . 0 . ? HN2 HN2 H . 0 . ? HN3 HN3 H . 0 . ? H25 H25 H . 0 . ? H222 H222 H . 0 . ? H221 H221 H . 0 . ? H223 H223 H . 0 . ? HN4 HN4 H . 0 . ? H23 H23 H . 0 . ? HN9 HN9 H . 0 . ? H35 H35 H . 0 . ? HN5 HN5 H . 0 . ? H333 H333 H . 0 . ? H332 H332 H . 0 . ? H331 H331 H . 0 . ? HN6 HN6 H . 0 . ? HN7 HN7 H . 0 . ? H44 H44 H . 0 . ? H441 H441 H . 0 . ? H443 H443 H . 0 . ? H442 H442 H . 0 . ? H081 H081 H . 0 . ? H082 H082 H . 0 . ? H53 H53 H . 0 . ? H55 H55 H . 0 . ? H552 H552 H . 0 . ? H553 H553 H . 0 . ? H551 H551 H . 0 . ? H63 H63 H . 0 . ? H65 H65 H . 0 . ? H662 H662 H . 0 . ? H663 H663 H . 0 . ? H661 H661 H . 0 . ? H75 H75 H . 0 . ? H773 H773 H . 0 . ? H772 H772 H . 0 . ? H771 H771 H . 0 . ? H922 H922 H . 0 . ? H921 H921 H . 0 . ? H932 H932 H . 0 . ? H931 H931 H . 0 . ? H942 H942 H . 0 . ? H943 H943 H . 0 . ? H33 H33 H . 0 . ? H73 H73 H . 0 . ? H072 H072 H . 0 . ? H071 H071 H . 0 . ? H84 H84 H . 0 . ? H10 H10 H . 0 . ? H83 H83 H . 0 . ? H993 H993 H . 0 . ? H991 H991 H . 0 . ? H992 H992 H . 0 . ? H883 H883 H . 0 . ? H882 H882 H . 0 . ? H881 H881 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB O91 C91 ? ? SING CM4 N41 ? ? SING C44 N41 ? ? DOUB C44 C43 ? ? DOUB O51 C51 ? ? SING C91 C92 ? ? SING C91 N43 ? ? SING C93 C92 ? ? SING C93 C94 ? ? SING N41 C42 ? ? SING CM5 N51 ? ? SING N43 C43 ? ? SING C43 N42 ? ? SING C94 N91 ? ? SING C51 N91 ? ? SING C51 C52 ? ? SING N51 C52 ? ? SING N51 C55 ? ? DOUB C42 N42 ? ? SING C42 C41 ? ? DOUB C52 C53 ? ? DOUB O41 C41 ? ? SING C41 N32 ? ? DOUB C55 C54 ? ? SING C53 C54 ? ? SING C54 N52 ? ? SING N32 C34 ? ? DOUB C34 C35 ? ? SING C34 C33 ? ? SING C35 N31 ? ? SING N52 C61 ? ? DOUB O61 C61 ? ? SING C61 C62 ? ? DOUB C33 C32 ? ? SING N31 CM3 ? ? SING N31 C32 ? ? SING C32 C31 ? ? DOUB C62 C63 ? ? SING C62 N61 ? ? SING CM6 N61 ? ? SING C63 C64 ? ? SING N61 C65 ? ? SING C31 N22 ? ? DOUB C31 O31 ? ? SING N22 C24 ? ? DOUB C64 C65 ? ? SING C64 N62 ? ? SING N62 C71 ? ? SING C24 C23 ? ? DOUB C24 C25 ? ? SING C04 C05 ? ? SING C04 C03 ? ? DOUB C23 C22 ? ? SING N02 C05 ? ? SING N02 C06 ? ? SING C02 N01 ? ? SING C25 N21 ? ? DOUB C71 O71 ? ? SING C71 C72 ? ? SING N01 C03 ? ? SING N01 C01 ? ? SING C07 C06 ? ? SING C07 C08 ? ? DOUB C06 O01 ? ? DOUB C73 C72 ? ? SING C73 C74 ? ? SING C08 N03 ? ? SING C22 N21 ? ? SING C22 C21 ? ? SING C72 N71 ? ? SING N03 C11 ? ? SING N21 CM2 ? ? SING N12 C21 ? ? SING N12 C14 ? ? SING C13 C14 ? ? DOUB C13 C12 ? ? DOUB C21 O21 ? ? SING C74 N72 ? ? DOUB C74 C75 ? ? SING N82 C84 ? ? DOUB N82 C82 ? ? DOUB C14 C15 ? ? SING N72 C81 ? ? DOUB C84 C83 ? ? SING N71 C75 ? ? SING N71 CM7 ? ? SING C11 C12 ? ? DOUB C11 O11 ? ? SING C12 N11 ? ? SING C82 C81 ? ? SING C82 N81 ? ? DOUB C81 O81 ? ? SING C15 N11 ? ? SING C83 N81 ? ? SING N11 CM1 ? ? SING N81 C88 ? ? SING C88 C8 ? ? SING C88 C9 ? ? SING C03 H032 ? ? SING C03 H031 ? ? SING C04 H041 ? ? SING C04 H042 ? ? SING C05 H052 ? ? SING C05 H051 ? ? SING N02 HN02 ? ? SING C01 H005 ? ? SING C01 H006 ? ? SING C01 H004 ? ? SING C02 H002 ? ? SING C02 H003 ? ? SING C02 H001 ? ? SING N03 HN03 ? ? SING C13 H13 ? ? SING N12 HN1 ? ? SING C15 H15 ? ? SING CM1 H111 ? ? SING CM1 H113 ? ? SING CM1 H112 ? ? SING N22 HN2 ? ? SING N32 HN3 ? ? SING C25 H25 ? ? SING CM2 H222 ? ? SING CM2 H221 ? ? SING CM2 H223 ? ? SING N43 HN4 ? ? SING C23 H23 ? ? SING N91 HN9 ? ? SING C35 H35 ? ? SING N52 HN5 ? ? SING CM3 H333 ? ? SING CM3 H332 ? ? SING CM3 H331 ? ? SING N62 HN6 ? ? SING N72 HN7 ? ? SING C44 H44 ? ? SING CM4 H441 ? ? SING CM4 H443 ? ? SING CM4 H442 ? ? SING C08 H081 ? ? SING C08 H082 ? ? SING C53 H53 ? ? SING C55 H55 ? ? SING CM5 H552 ? ? SING CM5 H553 ? ? SING CM5 H551 ? ? SING C63 H63 ? ? SING C65 H65 ? ? SING CM6 H662 ? ? SING CM6 H663 ? ? SING CM6 H661 ? ? SING C75 H75 ? ? SING CM7 H773 ? ? SING CM7 H772 ? ? SING CM7 H771 ? ? SING C92 H922 ? ? SING C92 H921 ? ? SING C93 H932 ? ? SING C93 H931 ? ? SING C94 H942 ? ? SING C94 H943 ? ? SING C33 H33 ? ? SING C73 H73 ? ? SING C07 H072 ? ? SING C07 H071 ? ? SING C83 H84 ? ? SING C88 H10 ? ? SING C84 H83 ? ? SING C9 H993 ? ? SING C9 H991 ? ? SING C9 H992 ? ? SING C8 H883 ? ? SING C8 H882 ? ? SING C8 H881 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 . 32630 . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details "1.26 mM DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3'), 0.24 mM polyamide (PA9), 90% H2O/10% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.26 mM 'natural abundance' 'polyamide (PA9)' 0.24 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details "1.26 mM DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3'), 0.24 mM polyamide (PA9), 99% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.26 mM 'natural abundance' 'polyamide (PA9)' 0.24 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 600.13 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TMP C 13 'methyl carbons' ppm 0.000 internal indirect . . . 0.25144953 TMP H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H COSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 FGW H10 H 5.388 0.00 1 2 1 1 FGW H13 H 6.299 0.00 1 3 1 1 FGW H15 H 7.069 0.00 1 4 1 1 FGW H23 H 6.353 0.00 1 5 1 1 FGW H25 H 7.500 0.00 1 6 1 1 FGW H33 H 6.200 0.00 1 7 1 1 FGW H35 H 7.597 0.00 1 8 1 1 FGW H44 H 7.464 0.00 1 9 1 1 FGW H53 H 6.458 0.00 1 10 1 1 FGW H55 H 7.100 0.00 1 11 1 1 FGW H63 H 6.235 0.00 1 12 1 1 FGW H65 H 7.618 0.00 1 13 1 1 FGW H73 H 6.052 0.00 1 14 1 1 FGW H75 H 7.576 0.00 1 15 1 1 FGW H83 H 7.100 0.00 1 16 1 1 FGW H84 H 7.275 0.00 1 17 1 1 FGW H111 H 3.632 0.00 1 18 1 1 FGW H112 H 3.632 0.00 1 19 1 1 FGW H113 H 3.632 0.00 1 20 1 1 FGW H221 H 3.717 0.00 1 21 1 1 FGW H222 H 3.717 0.00 1 22 1 1 FGW H223 H 3.717 0.00 1 23 1 1 FGW H331 H 3.868 0.00 1 24 1 1 FGW H332 H 3.868 0.00 1 25 1 1 FGW H333 H 3.868 0.00 1 26 1 1 FGW H441 H 3.950 0.00 1 27 1 1 FGW H442 H 3.950 0.00 1 28 1 1 FGW H443 H 3.950 0.00 1 29 1 1 FGW H551 H 3.589 0.00 1 30 1 1 FGW H552 H 3.589 0.00 1 31 1 1 FGW H553 H 3.589 0.00 1 32 1 1 FGW H661 H 3.791 0.00 1 33 1 1 FGW H662 H 3.791 0.00 1 34 1 1 FGW H663 H 3.791 0.00 1 35 1 1 FGW H771 H 3.909 0.00 1 36 1 1 FGW H772 H 3.909 0.00 1 37 1 1 FGW H773 H 3.909 0.00 1 38 1 1 FGW H881 H 1.390 0.00 1 39 1 1 FGW H882 H 1.390 0.00 1 40 1 1 FGW H883 H 1.390 0.00 1 41 1 1 FGW H991 H 1.662 0.00 1 42 1 1 FGW H992 H 1.662 0.00 1 43 1 1 FGW H993 H 1.662 0.00 1 44 1 1 FGW HN1 H 9.362 0.00 1 45 1 1 FGW HN2 H 10.700 0.00 1 46 1 1 FGW HN3 H 9.852 0.00 1 47 1 1 FGW HN4 H 10.482 0.00 1 48 1 1 FGW HN5 H 9.106 0.00 1 49 1 1 FGW HN6 H 10.470 0.00 1 50 1 1 FGW HN7 H 9.591 0.00 1 stop_ save_ save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H COSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 DC H1' H 5.788 0.00 1 2 2 2 DC H2' H 1.886 0.00 1 3 2 2 DC H2'' H 2.384 0.00 1 4 2 2 DC H3' H 4.717 0.00 1 5 2 2 DC H4' H 4.074 0.00 1 6 2 2 DC H5 H 5.895 0.00 1 7 2 2 DC H5' H 3.711 0.00 1 8 2 2 DC H5'' H 3.743 0.00 1 9 2 2 DC H6 H 7.603 0.00 1 10 3 3 DG H1 H 12.882 0.00 1 11 3 3 DG H1' H 5.460 0.00 1 12 3 3 DG H2' H 2.868 0.00 1 13 3 3 DG H2'' H 2.776 0.00 1 14 3 3 DG H3' H 5.043 0.00 1 15 3 3 DG H4' H 4.329 0.00 1 16 3 3 DG H8 H 8.028 0.00 1 17 4 4 DA H1' H 6.367 0.00 1 18 4 4 DA H2 H 7.975 0.00 1 19 4 4 DA H2' H 2.834 0.00 1 20 4 4 DA H2'' H 2.834 0.00 1 21 4 4 DA H3' H 5.137 0.00 1 22 4 4 DA H4' H 4.525 0.00 1 23 4 4 DA H8 H 8.449 0.00 1 24 5 5 DT H1' H 5.775 0.00 1 25 5 5 DT H2' H 2.518 0.00 1 26 5 5 DT H2'' H 2.590 0.00 1 27 5 5 DT H3 H 13.743 0.00 1 28 5 5 DT H3' H 5.047 0.00 1 29 5 5 DT H4' H 4.275 0.00 1 30 5 5 DT H6 H 7.427 0.00 1 31 5 5 DT H71 H 1.549 0.00 1 32 5 5 DT H72 H 1.549 0.00 1 33 5 5 DT H73 H 1.549 0.00 1 34 6 6 DG H1 H 12.297 0.00 1 35 6 6 DG H1' H 6.020 0.00 1 36 6 6 DG H2' H 2.587 0.00 1 37 6 6 DG H2'' H 2.674 0.00 1 38 6 6 DG H3' H 5.035 0.00 1 39 6 6 DG H4' H 4.243 0.00 1 40 6 6 DG H8 H 7.996 0.00 1 41 6 6 DG H21 H 8.031 0.00 1 42 6 6 DG H22 H 7.637 0.00 1 43 7 7 DT H1' H 5.032 0.00 1 44 7 7 DT H2' H 1.683 0.00 1 45 7 7 DT H2'' H 2.174 0.00 1 46 7 7 DT H3 H 12.718 0.00 1 47 7 7 DT H3' H 4.572 0.00 1 48 7 7 DT H4' H 1.995 0.00 1 49 7 7 DT H6 H 6.968 0.00 1 50 7 7 DT H71 H 1.285 0.00 1 51 7 7 DT H72 H 1.285 0.00 1 52 7 7 DT H73 H 1.285 0.00 1 53 8 8 DA H1' H 5.533 0.00 1 54 8 8 DA H2 H 7.722 0.00 1 55 8 8 DA H2' H 2.213 0.00 1 56 8 8 DA H2'' H 2.701 0.00 1 57 8 8 DA H3' H 4.673 0.00 1 58 8 8 DA H4' H 2.863 0.00 1 59 8 8 DA H8 H 8.135 0.00 1 60 9 9 DC H1' H 5.325 0.00 1 61 9 9 DC H2' H 1.457 0.00 1 62 9 9 DC H2'' H 2.311 0.00 1 63 9 9 DC H3' H 4.547 0.00 1 64 9 9 DC H4' H 2.223 0.00 1 65 9 9 DC H5 H 5.272 0.00 1 66 9 9 DC H6 H 6.883 0.00 1 67 9 9 DC H41 H 8.753 0.00 1 68 9 9 DC H42 H 6.429 0.00 1 69 10 10 DA H1' H 5.574 0.00 1 70 10 10 DA H2 H 7.730 0.00 1 71 10 10 DA H2' H 2.175 0.00 1 72 10 10 DA H2'' H 2.568 0.00 1 73 10 10 DA H3' H 4.660 0.00 1 74 10 10 DA H4' H 2.675 0.00 1 75 10 10 DA H8 H 8.295 0.00 1 76 11 11 DT H1' H 5.699 0.00 1 77 11 11 DT H2' H 1.869 0.00 1 78 11 11 DT H2'' H 2.306 0.00 1 79 11 11 DT H3 H 13.538 0.00 1 80 11 11 DT H3' H 4.765 0.00 1 81 11 11 DT H4' H 3.917 0.00 1 82 11 11 DT H6 H 6.974 0.00 1 83 11 11 DT H71 H 1.447 0.00 1 84 11 11 DT H72 H 1.447 0.00 1 85 11 11 DT H73 H 1.447 0.00 1 86 12 12 DC H1' H 5.748 0.00 1 87 12 12 DC H2' H 1.970 0.00 1 88 12 12 DC H2'' H 2.369 0.00 1 89 12 12 DC H3' H 4.824 0.00 1 90 12 12 DC H4' H 4.116 0.00 1 91 12 12 DC H5 H 5.620 0.00 1 92 12 12 DC H6 H 7.418 0.00 1 93 12 12 DC H41 H 8.557 0.00 1 94 12 12 DC H42 H 6.912 0.00 1 95 13 13 DG H1' H 6.160 0.00 1 96 13 13 DG H2' H 2.369 0.00 1 97 13 13 DG H2'' H 2.601 0.00 1 98 13 13 DG H3' H 4.681 0.00 1 99 13 13 DG H4' H 4.181 0.00 1 100 13 13 DG H8 H 7.940 0.00 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H COSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 14 2 DC H1' H 5.767 0.00 1 2 14 2 DC H2' H 1.988 0.00 1 3 14 2 DC H2'' H 2.441 0.00 1 4 14 2 DC H3' H 4.732 0.00 1 5 14 2 DC H4' H 4.077 0.00 1 6 14 2 DC H5 H 5.928 0.00 1 7 14 2 DC H6 H 7.659 0.00 1 8 15 3 DG H1 H 12.815 0.00 1 9 15 3 DG H1' H 5.678 0.00 1 10 15 3 DG H2' H 2.775 0.00 1 11 15 3 DG H2'' H 2.893 0.00 1 12 15 3 DG H3' H 5.049 0.00 1 13 15 3 DG H4' H 4.372 0.00 1 14 15 3 DG H8 H 8.011 0.00 1 15 16 4 DA H1' H 6.335 0.00 1 16 16 4 DA H2 H 7.899 0.00 1 17 16 4 DA H2' H 2.712 0.00 1 18 16 4 DA H2'' H 2.993 0.00 1 19 16 4 DA H3' H 5.109 0.00 1 20 16 4 DA H4' H 4.512 0.00 1 21 16 4 DA H8 H 8.329 0.00 1 22 17 5 DT H1' H 5.636 0.00 1 23 17 5 DT H2' H 2.259 0.00 1 24 17 5 DT H2'' H 2.385 0.00 1 25 17 5 DT H3 H 13.522 0.00 1 26 17 5 DT H3' H 4.934 0.00 1 27 17 5 DT H4' H 4.148 0.00 1 28 17 5 DT H6 H 7.283 0.00 1 29 17 5 DT H71 H 1.527 0.00 1 30 17 5 DT H72 H 1.527 0.00 1 31 17 5 DT H73 H 1.527 0.00 1 32 18 6 DG H1 H 12.754 0.00 1 33 18 6 DG H1' H 5.796 0.00 1 34 18 6 DG H2' H 2.654 0.00 1 35 18 6 DG H2'' H 2.654 0.00 1 36 18 6 DG H3' H 5.005 0.00 1 37 18 6 DG H4' H 4.273 0.00 1 38 18 6 DG H8 H 8.018 0.00 1 39 18 6 DG H21 H 8.561 0.00 1 40 18 6 DG H22 H 7.317 0.00 1 41 19 7 DT H1' H 5.215 0.00 1 42 19 7 DT H2' H 1.711 0.00 1 43 19 7 DT H2'' H 2.242 0.00 1 44 19 7 DT H3 H 12.750 0.00 1 45 19 7 DT H3' H 4.627 0.00 1 46 19 7 DT H4' H 2.062 0.00 1 47 19 7 DT H6 H 6.985 0.00 1 48 19 7 DT H71 H 1.454 0.00 1 49 19 7 DT H72 H 1.454 0.00 1 50 19 7 DT H73 H 1.454 0.00 1 51 20 8 DA H1' H 5.526 0.00 1 52 20 8 DA H2 H 8.030 0.00 1 53 20 8 DA H2' H 2.191 0.00 1 54 20 8 DA H2'' H 2.709 0.00 1 55 20 8 DA H3' H 4.667 0.00 1 56 20 8 DA H4' H 2.645 0.00 1 57 20 8 DA H8 H 8.151 0.00 1 58 20 8 DA H61 H 8.642 0.00 1 59 20 8 DA H62 H 5.570 0.00 1 60 21 9 DC H1' H 5.319 0.00 1 61 21 9 DC H2' H 1.486 0.00 1 62 21 9 DC H2'' H 2.294 0.00 1 63 21 9 DC H3' H 4.549 0.00 1 64 21 9 DC H4' H 2.297 0.00 1 65 21 9 DC H5 H 5.246 0.00 1 66 21 9 DC H6 H 6.853 0.00 1 67 21 9 DC H41 H 8.703 0.00 1 68 21 9 DC H42 H 6.432 0.00 1 69 22 10 DA H1' H 5.446 0.00 1 70 22 10 DA H2 H 7.728 0.00 1 71 22 10 DA H2' H 2.157 0.00 1 72 22 10 DA H2'' H 2.488 0.00 1 73 22 10 DA H3' H 4.634 0.00 1 74 22 10 DA H4' H 2.682 0.00 1 75 22 10 DA H8 H 8.266 0.00 1 76 23 11 DT H1' H 5.745 0.00 1 77 23 11 DT H2' H 1.837 0.00 1 78 23 11 DT H2'' H 2.103 0.00 1 79 23 11 DT H3 H 13.819 0.00 1 80 23 11 DT H3' H 4.771 0.00 1 81 23 11 DT H4' H 3.785 0.00 1 82 23 11 DT H6 H 6.961 0.00 1 83 23 11 DT H71 H 1.369 0.00 1 84 23 11 DT H72 H 1.369 0.00 1 85 23 11 DT H73 H 1.369 0.00 1 86 24 12 DC H1' H 5.510 0.00 1 87 24 12 DC H2' H 2.095 0.00 1 88 24 12 DC H2'' H 2.318 0.00 1 89 24 12 DC H3' H 4.781 0.00 1 90 24 12 DC H4' H 4.117 0.00 1 91 24 12 DC H5 H 5.661 0.00 1 92 24 12 DC H6 H 7.470 0.00 1 93 24 12 DC H41 H 8.633 0.00 1 94 24 12 DC H42 H 6.953 0.00 1 95 25 13 DG H1' H 6.189 0.00 1 96 25 13 DG H2' H 2.403 0.00 1 97 25 13 DG H2'' H 2.629 0.00 1 98 25 13 DG H3' H 4.684 0.00 1 99 25 13 DG H4' H 4.171 0.00 1 100 25 13 DG H8 H 7.952 0.00 1 stop_ save_