data_4104 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Chemical Shift Assignments of the 14mer DNA Duplex BS2 in the Complex with the Antennapedia Homeodomain ; _BMRB_accession_number 4104 _BMRB_flat_file_name bmr4104.str _Entry_type new _Submission_date 1997-01-28 _Accession_date 1997-02-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The data reported here represent the 1H, 13C and 15N chemical shifts of a 13C/15N doubly labeled 14mer DNA duplex comprising the operator sequence BS2 in the complex with the Antennapedia Homeodomain (BS2-AntpHD complex). ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fernandez Cesar . . 2 Szyperski Thomas . . 3 Ono Akira . . 4 Iwai Hideo . . 5 Tate Shin-ichi . . 6 Kainosho Masatsune . . 7 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 257 "13C chemical shifts" 176 "15N chemical shifts" 23 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 1998-07-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 4103 'uncomplexed 14mer DNA duplex' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Fernandez, C., Szyperski, T., Ono, A., Iwai, H., Tate, S., Kainosho, M. and Wuthrich, K., "NMR with 13C,15N-doubly-labeled DNA: the Antennapedia Homeodomain Complex with a 14mer DNA Duplex," J. Biomol. NMR, in press (1998). ; _Citation_title ; NMR with 13C,15N-doubly-labeled DNA: the Antennapedia Homeodomain Complex with a 14mer DNA Duplex ; _Citation_status 'in press' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fernandez Cesar . . 2 Szyperski Thomas . . 3 Ono Akira . . 4 Iwai Hideo . . 5 Tate Shin-ichi . . 6 Kainosho Masatsune . . 7 Wuthrich Kurt . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 1998 _Details . loop_ _Keyword 'Nucleic acids' 'protein-DNA complex' 'sequential resonance assignment' 'NMR spectroscopy' 'isotope labeling' stop_ save_ ################################## # Molecular system description # ################################## save_system_BS2-AntpHD _Saveframe_category molecular_system _Mol_system_name 'BS2 operator DNA complexed with the Antennapedia Homeodomain' _Abbreviation_common BS2-AntpHD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BS2_strand_A $BS2A BS2_strand_B $BS2B AntpHD $AntpHD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state . loop_ _Biological_function ; DNA operator sequence interacts with the Antennapedia Homeodomain. This DNA sequence is part of a developmental regulatory system responsible for the body plan in Drosophila melanogaster during embryogenesis. ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BS2A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common BS2_strand_A _Abbreviation_common BS2A _Molecular_mass . _Mol_thiol_state . _Details 'plus strand, 14mer' ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence GAAAGCCATTAGAG loop_ _Residue_seq_code _Residue_label 1 DG 2 DA 3 DA 4 DA 5 DG 6 DC 7 DC 8 DA 9 DT 10 DT 11 DA 12 DG 13 DA 14 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_BS2B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common BS2_strand_B _Abbreviation_common BS2B _Molecular_mass . _Mol_thiol_state . _Details 'minus strand, 14mer' _Residue_count 14 _Mol_residue_sequence CTCTAATGGCTTTC loop_ _Residue_seq_code _Residue_label 1 DC 2 DT 3 DC 4 DT 5 DA 6 DA 7 DT 8 DG 9 DG 10 DC 11 DT 12 DT 13 DT 14 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_AntpHD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Antennapedia Homeodomain' _Abbreviation_common AntpHD _Molecular_mass . _Mol_thiol_state . _Details . _Residue_count 68 _Mol_residue_sequence ; MRKRGRQTYTRYQTLELEKE FHFNRYLTRRRRIEIAHALS LTERQIKIWFQNRRMKWKKE NKTKGEPG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 LYS 4 ARG 5 GLY 6 ARG 7 GLN 8 THR 9 TYR 10 THR 11 ARG 12 TYR 13 GLN 14 THR 15 LEU 16 GLU 17 LEU 18 GLU 19 LYS 20 GLU 21 PHE 22 HIS 23 PHE 24 ASN 25 ARG 26 TYR 27 LEU 28 THR 29 ARG 30 ARG 31 ARG 32 ARG 33 ILE 34 GLU 35 ILE 36 ALA 37 HIS 38 ALA 39 LEU 40 SER 41 LEU 42 THR 43 GLU 44 ARG 45 GLN 46 ILE 47 LYS 48 ILE 49 TRP 50 PHE 51 GLN 52 ASN 53 ARG 54 ARG 55 MET 56 LYS 57 TRP 58 LYS 59 LYS 60 GLU 61 ASN 62 LYS 63 THR 64 LYS 65 GLY 66 GLU 67 PRO 68 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 1037 antennepedia 100.00 68 98.53 98.53 3.27e-39 PDB 1AHD "Determination Of The Nmr Solution Structure Of An Antennapedia Homeodomain-Dna Complex" 98.53 68 100.00 100.00 6.64e-39 PDB 1HOM "Determination Of The Three-Dimensional Structure Of The Antennapedia Homeodomain From Drosophila In Solution By 1h Nuclear Magn" 100.00 68 98.53 98.53 3.27e-39 PDB 1SAN "The Des(1-6)antennapedia Homeodomain: Comparison Of The Nmr Solution Structure And The Dna Binding Affinity With The Intact Ant" 89.71 62 100.00 100.00 7.20e-35 PDB 2HOA "Structure Determination Of The Antp(C39->s) Homeodomain From Nuclear Magnetic Resonance Data In Solution Using A Novel Strategy" 98.53 68 100.00 100.00 6.64e-39 PDB 9ANT "Antennapedia Homeodomain-Dna Complex" 88.24 62 100.00 100.00 4.46e-33 DBJ BAA04087 "Antennapedia homologue protein [Bombyx mori]" 98.53 259 98.51 98.51 1.79e-35 DBJ BAE97003 "Antennapedia [Porcellio scaber]" 80.88 258 98.18 98.18 3.80e-26 DBJ BAM20301 "sex combs reduced, partial [Papilio xuthus]" 52.94 36 97.22 97.22 1.45e-14 EMBL CAA27417 "antennapedia protein [Drosophila melanogaster]" 98.53 378 98.51 98.51 3.24e-35 EMBL CAA43307 "Antp [Drosophila subobscura]" 98.53 394 98.51 98.51 1.10e-34 EMBL CAB75740 "putative Antennapedia [Pachymerium ferrugineum]" 58.82 40 97.50 97.50 1.88e-17 EMBL CCA94746 "antennapedia, partial [Euperipatoides kanangrensis]" 66.18 212 97.78 97.78 2.58e-20 GB AAA28373 "Antennepedia protein, partial [Drosophila melanogaster]" 98.53 74 97.01 97.01 2.72e-37 GB AAA28376 "Antennapedia differentiation protein [Drosophila melanogaster]" 98.53 378 98.51 98.51 3.24e-35 GB AAA28737 "homeobox protein [Drosophila virilis]" 98.53 82 98.51 98.51 2.51e-38 GB AAA68461 "putative, partial [Junonia coenia]" 85.29 58 98.28 98.28 8.36e-31 GB AAA70214 "antennapedia protein [Drosophila melanogaster]" 98.53 378 98.51 98.51 3.24e-35 PIR H45186 "homeotic protein Ghox 4.7 - chicken (fragment) [Gallus gallus]" 75.00 62 98.04 98.04 1.30e-25 PRF 1205216A "gene Antp" 98.53 378 98.51 98.51 3.24e-35 REF NP_001034505 "prothoraxless [Tribolium castaneum]" 98.53 325 97.01 97.01 2.72e-32 REF NP_001037319 "antennapedia homologue protein [Bombyx mori]" 98.53 259 98.51 98.51 1.79e-35 REF NP_001161164 "antennapedia-like protein [Nasonia vitripennis]" 97.06 362 96.97 96.97 4.11e-33 REF NP_996166 "antennapedia, isoform K [Drosophila melanogaster]" 98.53 361 98.51 98.51 1.74e-34 REF NP_996167 "antennapedia, isoform J [Drosophila melanogaster]" 98.53 378 98.51 98.51 3.24e-35 SP P02833 "RecName: Full=Homeotic protein antennapedia" 98.53 378 98.51 98.51 3.24e-35 SP Q24645 "RecName: Full=Homeotic protein antennapedia" 98.53 394 98.51 98.51 1.10e-34 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BS2A 'fruit fly' . eucaryote Animalia Drosophila melanogaster $BS2B 'fruit fly' . eucaryote Animalia Drosophila melanogaster $AntpHD 'fruit fly' . eucaryote Animalia Drosophila melanogaster 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 $AntpHD 'recombinant technology' 'E. coli' . . . . $BS2A 'Chemical synthesis' . . . . . $BS2B 'Chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BS2A 1.0 mM [U-13C;U-15N] $BS2B 1.0 mM [U-13C;U-15N] $AntpHD 1.0 mM [U-15N] D2O 10 % . H2O 90 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX500 _Field_strength 500 _Details . save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX600 _Field_strength 600 _Details . save_ save_NMR_spectrometer_three _Saveframe_category NMR_spectrometer _Manufacturer 'Varian Unity Plus' _Model 'Unity Plus' _Field_strength 750 _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . n/a temperature 309 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 DSS H 1 methyl ppm 0.00 internal direct . . . . DSS C 13 protons ppm 0.00 . indirect . . . 0.251449530 DSS N 15 protons ppm 0.00 . indirect . . . 0.101329118 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_chemical_shift_assignment_one _Saveframe_category assigned_chemical_shifts _Details ; DNA duplex, sequence number (5') 1-14 (3'): plus strand ; loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name BS2_strand_A _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 DG C5' C 64.4 . 1 2 . 1 DG H5' H 3.61 . 2 3 . 1 DG C4' C 89.4 . 1 4 . 1 DG H4' H 4.08 . 1 5 . 1 DG H3' H 4.72 . 1 6 . 1 DG C2' C 39.9 . 1 7 . 1 DG H2' H 2.27 . 1 8 . 1 DG H2'' H 2.47 . 1 9 . 1 DG C1' C 85.7 . 1 10 . 1 DG H1' H 5.46 . 1 11 . 1 DG C8 C 139.0 . 1 12 . 1 DG H8 H 7.74 . 1 13 . 2 DA C5' C 68.4 . 1 14 . 2 DA H5' H 4.08 . 2 15 . 2 DA H5'' H 3.98 . 2 16 . 2 DA C4' C 88.1 . 1 17 . 2 DA H4' H 4.34 . 1 18 . 2 DA C3' C 80.2 . 1 19 . 2 DA H3' H 4.99 . 1 20 . 2 DA C2' C 40.1 . 1 21 . 2 DA H2' H 2.69 . 1 22 . 2 DA H2'' H 2.82 . 1 23 . 2 DA C1' C 85.0 . 1 24 . 2 DA H1' H 5.85 . 1 25 . 2 DA C2 C 154.1 . 1 26 . 2 DA H2 H 7.40 . 1 27 . 2 DA C8 C 141.2 . 1 28 . 2 DA H8 H 8.13 . 1 29 . 3 DA C5' C 68.1 . 1 30 . 3 DA H5' H 4.32 . 2 31 . 3 DA H5'' H 4.16 . 2 32 . 3 DA C4' C 87.2 . 1 33 . 3 DA H4' H 4.39 . 1 34 . 3 DA C3' C 78.7 . 1 35 . 3 DA H3' H 5.00 . 1 36 . 3 DA C2' C 39.8 . 1 37 . 3 DA H2' H 2.58 . 1 38 . 3 DA H2'' H 2.81 . 1 39 . 3 DA C1' C 84.1 . 1 40 . 3 DA H1' H 5.84 . 1 41 . 3 DA C2 C 153.7 . 1 42 . 3 DA H2 H 7.16 . 1 43 . 3 DA C8 C 140.6 . 1 44 . 3 DA H8 H 7.97 . 1 45 . 4 DA C5' C 68.1 . 1 46 . 4 DA H5' H 4.33 . 2 47 . 4 DA H5'' H 4.24 . 2 48 . 4 DA C4' C 86.1 . 1 49 . 4 DA H4' H 4.44 . 1 50 . 4 DA C3' C 76.6 . 1 51 . 4 DA H3' H 4.80 . 1 52 . 4 DA C2' C 42.2 . 1 53 . 4 DA H2' H 2.58 . 1 54 . 4 DA H2'' H 2.86 . 1 55 . 4 DA C1' C 85.4 . 1 56 . 4 DA H1' H 6.04 . 1 57 . 4 DA C2 C 153.7 . 1 58 . 4 DA H2 H 7.36 . 1 59 . 4 DA C8 C 140.1 . 1 60 . 4 DA H8 H 7.89 . 1 61 . 5 DG C5' C 67.9 . 1 62 . 5 DG H5' H 4.19 . 2 63 . 5 DG H5'' H 4.17 . 2 64 . 5 DG C4' C 85.5 . 1 65 . 5 DG H4' H 4.32 . 1 66 . 5 DG C3' C 76.2 . 1 67 . 5 DG H3' H 5.07 . 1 68 . 5 DG C2' C 42.8 . 1 69 . 5 DG H2' H 2.39 . 1 70 . 5 DG H2'' H 2.70 . 1 71 . 5 DG C1' C 85.5 . 1 72 . 5 DG H1' H 5.84 . 1 73 . 5 DG N2 N 75.6 . 1 74 . 5 DG N1 N 147.0 . 1 75 . 5 DG H1 H 12.89 . 1 76 . 5 DG C8 C 136.1 . 1 77 . 5 DG H8 H 7.38 . 1 78 . 6 DC C5' C 67.5 . 1 79 . 6 DC H5' H 4.07 . 2 80 . 6 DC H5'' H 4.00 . 2 81 . 6 DC C4' C 86.8 . 1 82 . 6 DC H4' H 4.25 . 1 83 . 6 DC C3' C 80.0 . 1 84 . 6 DC H3' H 4.83 . 1 85 . 6 DC C2' C 40.5 . 1 86 . 6 DC H2' H 1.75 . 1 87 . 6 DC H2'' H 2.54 . 1 88 . 6 DC C1' C 87.2 . 1 89 . 6 DC H1' H 6.06 . 1 90 . 6 DC N4 N 98.6 . 1 91 . 6 DC H41 H 8.32 . 1 92 . 6 DC H42 H 5.71 . 1 93 . 6 DC H5 H 4.66 . 1 94 . 6 DC C6 C 142.7 . 1 95 . 6 DC H6 H 7.14 . 1 96 . 7 DC C5' C 66.2 . 1 97 . 7 DC H5' H 4.06 . 2 98 . 7 DC H5'' H 4.01 . 2 99 . 7 DC C4' C 84.6 . 1 100 . 7 DC H4' H 3.92 . 1 101 . 7 DC C3' C 74.9 . 1 102 . 7 DC H3' H 4.70 . 1 103 . 7 DC C2' C 39.8 . 1 104 . 7 DC H2' H 1.80 . 1 105 . 7 DC H2'' H 2.27 . 1 106 . 7 DC C1' C 85.4 . 1 107 . 7 DC H1' H 5.28 . 1 108 . 7 DC N4 N 98.1 . 1 109 . 7 DC H41 H 8.35 . 1 110 . 7 DC H42 H 5.77 . 1 111 . 7 DC C5 C 98.1 . 1 112 . 7 DC H5 H 5.39 . 1 113 . 7 DC C6 C 142.8 . 1 114 . 7 DC H6 H 7.24 . 1 115 . 8 DA C5' C 68.4 . 1 116 . 8 DA H5' H 4.07 . 2 117 . 8 DA H5'' H 4.01 . 2 118 . 8 DA C4' C 88.1 . 1 119 . 8 DA H4' H 4.41 . 1 120 . 8 DA C3' C 80.2 . 1 121 . 8 DA H3' H 4.95 . 1 122 . 8 DA C2' C 40.7 . 1 123 . 8 DA H2' H 2.60 . 1 124 . 8 DA H2'' H 2.96 . 1 125 . 8 DA C1' C 85.1 . 1 126 . 8 DA H1' H 6.29 . 1 127 . 8 DA C2 C 154.5 . 1 128 . 8 DA H2 H 7.56 . 1 129 . 8 DA N6 N 81.7 . 1 130 . 8 DA H61 H 7.90 . 1 131 . 8 DA H62 H 6.17 . 1 132 . 8 DA C8 C 141.9 . 1 133 . 8 DA H8 H 8.28 . 1 134 . 9 DT C5' C 65.7 . 1 135 . 9 DT H5' H 4.32 . 2 136 . 9 DT H5'' H 4.07 . 2 137 . 9 DT C4' C 84.6 . 1 138 . 9 DT H4' H 4.00 . 1 139 . 9 DT H3' H 4.66 . 1 140 . 9 DT C2' C 38.9 . 1 141 . 9 DT H2' H 1.68 . 1 142 . 9 DT H2'' H 2.35 . 1 143 . 9 DT C1' C 85.0 . 1 144 . 9 DT H1' H 5.54 . 1 145 . 9 DT N3 N 159.1 . 1 146 . 9 DT H3 H 13.44 . 1 147 . 9 DT C7 C 14.3 . 1 148 . 9 DT C6 C 137.6 . 1 149 . 9 DT H6 H 6.86 . 1 150 . 10 DT C5' C 67.9 . 1 151 . 10 DT H5' H 4.01 . 2 152 . 10 DT H5'' H 3.85 . 2 153 . 10 DT C4' C 86.3 . 1 154 . 10 DT H4' H 4.02 . 1 155 . 10 DT H3' H 4.82 . 1 156 . 10 DT C2' C 38.6 . 1 157 . 10 DT H2' H 1.94 . 1 158 . 10 DT H2'' H 2.23 . 1 159 . 10 DT C1' C 85.3 . 1 160 . 10 DT H1' H 5.68 . 1 161 . 10 DT N3 N 158.5 . 1 162 . 10 DT H3 H 13.41 . 1 163 . 10 DT C7 C 14.7 . 1 164 . 10 DT C6 C 139.7 . 1 165 . 10 DT H6 H 7.13 . 1 166 . 11 DA C5' C 68.4 . 1 167 . 11 DA H5'' H 3.86 . 2 168 . 11 DA C4' C 87.6 . 1 169 . 11 DA H4' H 4.10 . 1 170 . 11 DA C3' C 78.4 . 1 171 . 11 DA H3' H 4.96 . 1 172 . 11 DA C2' C 40.1 . 1 173 . 11 DA H2' H 2.65 . 2 174 . 11 DA H2'' H 2.70 . 2 175 . 11 DA C1' C 84.6 . 1 176 . 11 DA H1' H 5.49 . 1 177 . 11 DA C2 C 153.2 . 1 178 . 11 DA H2 H 6.86 . 1 179 . 11 DA N6 N 79.9 . 1 180 . 11 DA H61 H 7.18 . 1 181 . 11 DA H62 H 6.61 . 1 182 . 11 DA C8 C 141.9 . 1 183 . 11 DA H8 H 8.28 . 1 184 . 12 DG C5' C 69.2 . 1 185 . 12 DG H5' H 4.24 . 2 186 . 12 DG H5'' H 3.88 . 2 187 . 12 DG C4' C 87.6 . 1 188 . 12 DG H4' H 4.11 . 1 189 . 12 DG C3' C 79.4 . 1 190 . 12 DG H3' H 4.97 . 1 191 . 12 DG C2' C 40.0 . 1 192 . 12 DG H2' H 2.63 . 2 193 . 12 DG H2'' H 2.68 . 2 194 . 12 DG C1' C 84.0 . 1 195 . 12 DG H1' H 5.41 . 1 196 . 12 DG N1 N 146.7 . 1 197 . 12 DG H1 H 12.39 . 1 198 . 12 DG C8 C 137.5 . 1 199 . 12 DG H8 H 7.78 . 1 200 . 13 DA C5' C 68.7 . 1 201 . 13 DA H5' H 4.21 . 2 202 . 13 DA H5'' H 3.96 . 2 203 . 13 DA C4' C 87.5 . 1 204 . 13 DA H4' H 4.29 . 1 205 . 13 DA C3' C 79.6 . 1 206 . 13 DA H3' H 4.99 . 1 207 . 13 DA C2' C 40.6 . 1 208 . 13 DA H2' H 2.59 . 1 209 . 13 DA H2'' H 2.81 . 1 210 . 13 DA C1' C 85.0 . 1 211 . 13 DA H1' H 5.99 . 1 212 . 13 DA C2 C 154.8 . 1 213 . 13 DA H2 H 7.73 . 1 214 . 13 DA C8 C 140.9 . 1 215 . 13 DA H8 H 8.00 . 1 216 . 14 DG C5' C 67.5 . 1 217 . 14 DG H5' H 4.20 . 2 218 . 14 DG H5'' H 4.09 . 2 219 . 14 DG C4' C 87.6 . 1 220 . 14 DG H4' H 4.09 . 1 221 . 14 DG C3' C 72.3 . 1 222 . 14 DG H3' H 4.56 . 1 223 . 14 DG C2' C 42.7 . 1 224 . 14 DG H2' H 2.34 . 1 225 . 14 DG H2'' H 2.20 . 1 226 . 14 DG C1' C 84.5 . 1 227 . 14 DG H1' H 5.95 . 1 228 . 14 DG C8 C 138.3 . 1 229 . 14 DG H8 H 7.58 . 1 stop_ save_ save_chemical_shift_assignment_two _Saveframe_category assigned_chemical_shifts _Details ; DNA duplex, sequence number (5') 1-14 (3'): minus strand ; loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name BS2_strand_B _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 DC C5' C 63.1 . 1 2 . 1 DC H5' H 3.81 . 2 3 . 1 DC H5'' H 3.73 . 2 4 . 1 DC C4' C 88.1 . 1 5 . 1 DC H4' H 4.04 . 1 6 . 1 DC H3' H 4.59 . 1 7 . 1 DC C2' C 40.9 . 1 8 . 1 DC H2' H 2.13 . 1 9 . 1 DC H2'' H 2.5 . 1 10 . 1 DC C1' C 88.5 . 1 11 . 1 DC H1' H 5.83 . 1 12 . 1 DC C5 C 98.9 . 1 13 . 1 DC H5 H 5.9 . 1 14 . 1 DC C6 C 143.3 . 1 15 . 1 DC H6 H 7.81 . 1 16 . 2 DT C5' C 67.9 . 1 17 . 2 DT H5' H 4.03 . 2 18 . 2 DT H5'' H 4.00 . 2 19 . 2 DT C4' C 86.8 . 1 20 . 2 DT H4' H 4.17 . 1 21 . 2 DT H3' H 4.81 . 1 22 . 2 DT C2' C 39.1 . 1 23 . 2 DT H2' H 2.13 . 1 24 . 2 DT H2'' H 2.48 . 1 25 . 2 DT C1' C 86.4 . 1 26 . 2 DT H1' H 6.06 . 1 27 . 2 DT N3 N 158.7 . 1 28 . 2 DT H3 H 13.66 . 1 29 . 2 DT C7 C 14.5 . 1 30 . 2 DT C6 C 139.7 . 1 31 . 2 DT H6 H 7.52 . 1 32 . 3 DC C5' C 68.4 . 1 33 . 3 DC H5' H 3.97 . 2 34 . 3 DC H5'' H 3.88 . 2 35 . 3 DC C4' C 85.7 . 1 36 . 3 DC H4' H 4.09 . 1 37 . 3 DC C3' C 78.4 . 1 38 . 3 DC H3' H 4.72 . 1 39 . 3 DC C2' C 38.6 . 1 40 . 3 DC H2' H 1.9 . 1 41 . 3 DC H2'' H 2.26 . 1 42 . 3 DC C1' C 85.9 . 1 43 . 3 DC H1' H 5.91 . 1 44 . 3 DC N4 N 98.00 . 1 45 . 3 DC H41 H 8.22 . 1 46 . 3 DC H42 H 6.98 . 1 47 . 3 DC C5 C 99.00 . 1 48 . 3 DC H5 H 5.56 . 1 49 . 3 DC C6 C 143.2 . 1 50 . 3 DC H6 H 7.48 . 1 51 . 4 DT C2' C 37.7 . 1 52 . 4 DT H2' H 2.1 . 2 53 . 4 DT H2'' H 2.22 . 2 54 . 4 DT H1' H 4.69 . 1 55 . 4 DT N3 N 160.4 . 1 56 . 4 DT H3 H 13.92 . 1 57 . 4 DT C7 C 14.4 . 1 58 . 4 DT C6 C 140.00 . 1 59 . 4 DT H6 H 7.47 . 1 60 . 5 DA C4' C 87.3 . 1 61 . 5 DA H4' H 4.34 . 1 62 . 5 DA C3' C 79.2 . 1 63 . 5 DA H3' H 4.89 . 1 64 . 5 DA C2' C 39.9 . 1 65 . 5 DA H2' H 2.93 . 1 66 . 5 DA H2'' H 3.03 . 1 67 . 5 DA C1' C 85.4 . 1 68 . 5 DA H1' H 6.14 . 1 69 . 5 DA C2 C 153.1 . 1 70 . 5 DA H2 H 7.07 . 1 71 . 5 DA N6 N 77.4 . 1 72 . 5 DA H61 H 6.82 . 1 73 . 5 DA H62 H 6.19 . 1 74 . 5 DA C8 C 142.7 . 1 75 . 5 DA H8 H 8.15 . 1 76 . 6 DA C4' C 86.3 . 1 77 . 6 DA H4' H 4.25 . 1 78 . 6 DA C3' C 76.1 . 1 79 . 6 DA H3' H 5.02 . 1 80 . 6 DA C2' C 42.3 . 1 81 . 6 DA H2' H 2.31 . 1 82 . 6 DA H2'' H 2.75 . 1 83 . 6 DA C1' C 82.9 . 1 84 . 6 DA H1' H 5.81 . 1 85 . 6 DA C2 C 154.4 . 1 86 . 6 DA H2 H 7.45 . 1 87 . 6 DA N6 N 81.5 . 1 88 . 6 DA H61 H 6.95 . 1 89 . 6 DA H62 H 6.83 . 1 90 . 6 DA C8 C 139.00 . 1 91 . 6 DA H8 H 7.44 . 1 92 . 7 DT C5' C 68.4 . 1 93 . 7 DT H5' H 3.95 . 2 94 . 7 DT H5'' H 3.89 . 2 95 . 7 DT C4' C 85.9 . 1 96 . 7 DT H4' H 3.99 . 1 97 . 7 DT C3' C 76.5 . 1 98 . 7 DT H3' H 4.7 . 1 99 . 7 DT C2' C 40.5 . 1 100 . 7 DT H2' H 1.65 . 1 101 . 7 DT H2'' H 2.28 . 1 102 . 7 DT C1' C 85.8 . 1 103 . 7 DT H1' H 5.72 . 1 104 . 7 DT N3 N 158.4 . 1 105 . 7 DT H3 H 13.22 . 1 106 . 7 DT C7 C 14.8 . 1 107 . 7 DT C6 C 137.2 . 1 108 . 7 DT H6 H 6.68 . 1 109 . 8 DG C5' C 68.8 . 1 110 . 8 DG H5' H 4.13 . 2 111 . 8 DG H5'' H 4.09 . 2 112 . 8 DG C4' C 87.2 . 1 113 . 8 DG H4' H 4.25 . 1 114 . 8 DG C3' C 79.3 . 1 115 . 8 DG H3' H 4.91 . 1 116 . 8 DG C2' C 40.3 . 1 117 . 8 DG H2' H 2.55 . 1 118 . 8 DG H2'' H 2.61 . 1 119 . 8 DG C1' C 84.1 . 1 120 . 8 DG H1' H 5.56 . 1 121 . 8 DG N2 N 75.5 . 1 122 . 8 DG N1 N 147.00 . 1 123 . 8 DG H1 H 12.46 . 1 124 . 8 DG C8 C 138.2 . 1 125 . 8 DG H8 H 7.72 . 1 126 . 9 DG C5' C 68.8 . 1 127 . 9 DG H5' H 4.14 . 2 128 . 9 DG H5'' H 4.08 . 2 129 . 9 DG C4' C 87.2 . 1 130 . 9 DG H4' H 4.32 . 1 131 . 9 DG C3' C 79.3 . 1 132 . 9 DG H3' H 4.88 . 1 133 . 9 DG C2' C 41.00 . 1 134 . 9 DG H2' H 2.5 . 1 135 . 9 DG H2'' H 2.65 . 1 136 . 9 DG C1' C 84.6 . 1 137 . 9 DG H1' H 5.84 . 1 138 . 9 DG N2 N 75.3 . 1 139 . 9 DG H21 H 6.72 . 2 140 . 9 DG N1 N 147.00 . 1 141 . 9 DG H1 H 12.65 . 1 142 . 9 DG C8 C 137.2 . 1 143 . 9 DG H8 H 7.61 . 1 144 . 10 DC C5' C 67.9 . 1 145 . 10 DC H5' H 4.1 . 2 146 . 10 DC H5'' H 4.03 . 2 147 . 10 DC C4' C 85.9 . 1 148 . 10 DC H4' H 4.18 . 1 149 . 10 DC H3' H 4.63 . 1 150 . 10 DC C2' C 40.3 . 1 151 . 10 DC H2' H 2.06 . 1 152 . 10 DC H2'' H 2.48 . 1 153 . 10 DC C1' C 86.8 . 1 154 . 10 DC H1' H 5.87 . 1 155 . 10 DC N4 N 97.00 . 1 156 . 10 DC H41 H 7.96 . 1 157 . 10 DC H42 H 6.34 . 1 158 . 10 DC C5 C 97.7 . 1 159 . 10 DC H5 H 5.21 . 1 160 . 10 DC C6 C 142.2 . 1 161 . 10 DC H6 H 7.3 . 1 162 . 11 DT C5' C 67.5 . 1 163 . 11 DT H5' H 4.07 . 2 164 . 11 DT H5'' H 4.07 . 2 165 . 11 DT C4' C 86.3 . 1 166 . 11 DT H4' H 4.16 . 1 167 . 11 DT H3' H 4.8 . 1 168 . 11 DT C2' C 39.4 . 1 169 . 11 DT H2' H 2.1 . 1 170 . 11 DT H2'' H 2.55 . 1 171 . 11 DT C1' C 86.3 . 1 172 . 11 DT H1' H 6.00 . 1 173 . 11 DT N3 N 160.4 . 1 174 . 11 DT H3 H 13.86 . 1 175 . 11 DT C7 C 14.6 . 1 176 . 11 DT C6 C 139.5 . 1 177 . 11 DT H6 H 7.36 . 1 178 . 12 DT C5' C 66.6 . 1 179 . 12 DT H5' H 4.18 . 2 180 . 12 DT H5'' H 4.17 . 2 181 . 12 DT C4' C 85.9 . 1 182 . 12 DT H4' H 4.15 . 1 183 . 12 DT C3' C 78.00 . 1 184 . 12 DT H3' H 4.84 . 1 185 . 12 DT C2' C 39.2 . 1 186 . 12 DT H2' H 2.17 . 1 187 . 12 DT H2'' H 2.57 . 1 188 . 12 DT C1' C 85.4 . 1 189 . 12 DT H1' H 6.13 . 1 190 . 12 DT N3 N 160.4 . 1 191 . 12 DT H3 H 13.73 . 1 192 . 12 DT C7 C 14.5 . 1 193 . 12 DT C6 C 140.00 . 1 194 . 12 DT H6 H 7.43 . 1 195 . 13 DT C5' C 66.6 . 1 196 . 13 DT H5' H 4.14 . 2 197 . 13 DT H5'' H 4.03 . 2 198 . 13 DT C4' C 85.9 . 1 199 . 13 DT H4' H 4.13 . 1 200 . 13 DT C3' C 77.00 . 1 201 . 13 DT H3' H 4.85 . 1 202 . 13 DT C2' C 39.4 . 1 203 . 13 DT H2' H 2.16 . 1 204 . 13 DT H2'' H 2.47 . 1 205 . 13 DT C1' C 85.4 . 1 206 . 13 DT H1' H 6.14 . 1 207 . 13 DT N3 N 160.5 . 1 208 . 13 DT H3 H 13.77 . 1 209 . 13 DT C7 C 14.4 . 1 210 . 13 DT C6 C 140.1 . 1 211 . 13 DT H6 H 7.4 . 1 212 . 14 DC C5' C 67.00 . 1 213 . 14 DC H5' H 4.14 . 2 214 . 14 DC H5'' H 4.01 . 2 215 . 14 DC C4' C 87.2 . 1 216 . 14 DC H4' H 3.98 . 1 217 . 14 DC C3' C 72.1 . 1 218 . 14 DC H3' H 4.5 . 1 219 . 14 DC C2' C 41.2 . 1 220 . 14 DC H2' H 2.2 . 2 221 . 14 DC H2'' H 2.2 . 2 222 . 14 DC C1' C 87.2 . 1 223 . 14 DC H1' H 6.2 . 1 224 . 14 DC C5 C 98.9 . 1 225 . 14 DC H5 H 5.85 . 1 226 . 14 DC C6 C 144.7 . 1 227 . 14 DC H6 H 7.63 . 1 stop_ save_