data_4734 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HMG-D complexed to a bulge DNA: an NMR study ; _BMRB_accession_number 4734 _BMRB_flat_file_name bmr4734.str _Entry_type new _Submission_date 2000-05-03 _Accession_date 2000-05-03 _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 Cerdan Rachel . . 2 Payet Dominique . . 3 Yang Ji-Chun . . 4 Travers Andrew A. . 5 Neuhaus David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 417 "13C chemical shifts" 46 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2000-05-11 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 4732 'free HMG-D protein' 4733 'free bulge DNA' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'HMG-D complexed to a bulge DNA: an NMR study' _Citation_status 'in preparation' _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 Cerdan Rachel . . 2 Payet Dominique . . 3 Yang Ji-Chun . . 4 Travers Andrew A . 5 Neuhaus David . . stop_ _Journal_abbreviation 'Protein Sci.' _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 2000 _Details . loop_ _Keyword 'HMG-D protein' 'bulge DNA' stop_ save_ ################################## # Molecular system description # ################################## save_HMG-D112_and_12/14mer _Saveframe_category molecular_system _Mol_system_name 'High mobility group protein of Drosophila complexed to a bulge DNA' _Abbreviation_common 'HMG-D112 and 12/14mer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HMG-D protein' $HMG-D 'bulge DNA 12/14mer strand 1' $14monomer 'bulge DNA 12/14mer strand 2' $12monomer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function ; DNA binding protein chromatin-associated protein ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HMG-D _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'High Mobility Protein of Drosophila' _Abbreviation_common HMG-D _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; MSDKPKRPLSAYMLWLNSAR ESIKRENPGIKVTEVAKRGG ELWRAMKDKSEWEAKAAKAK DDYDRAVKEFEANGGSSAAN GGGAKKRAKPAKKVAKKSKK EESDEDDDDESE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ASP 4 LYS 5 PRO 6 LYS 7 ARG 8 PRO 9 LEU 10 SER 11 ALA 12 TYR 13 MET 14 LEU 15 TRP 16 LEU 17 ASN 18 SER 19 ALA 20 ARG 21 GLU 22 SER 23 ILE 24 LYS 25 ARG 26 GLU 27 ASN 28 PRO 29 GLY 30 ILE 31 LYS 32 VAL 33 THR 34 GLU 35 VAL 36 ALA 37 LYS 38 ARG 39 GLY 40 GLY 41 GLU 42 LEU 43 TRP 44 ARG 45 ALA 46 MET 47 LYS 48 ASP 49 LYS 50 SER 51 GLU 52 TRP 53 GLU 54 ALA 55 LYS 56 ALA 57 ALA 58 LYS 59 ALA 60 LYS 61 ASP 62 ASP 63 TYR 64 ASP 65 ARG 66 ALA 67 VAL 68 LYS 69 GLU 70 PHE 71 GLU 72 ALA 73 ASN 74 GLY 75 GLY 76 SER 77 SER 78 ALA 79 ALA 80 ASN 81 GLY 82 GLY 83 GLY 84 ALA 85 LYS 86 LYS 87 ARG 88 ALA 89 LYS 90 PRO 91 ALA 92 LYS 93 LYS 94 VAL 95 ALA 96 LYS 97 LYS 98 SER 99 LYS 100 LYS 101 GLU 102 GLU 103 SER 104 ASP 105 GLU 106 ASP 107 ASP 108 ASP 109 ASP 110 GLU 111 SER 112 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 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 4732 "High Mobility Protein of Drosophila" 100.00 112 100.00 100.00 2.16e-69 PDB 1E7J "Hmg-D Complexed To A Bulge Dna" 66.07 74 100.00 100.00 3.56e-44 PDB 1HMA "The Solution Structure And Dynamics Of The Dna Binding Domain Of Hmg-D From Drosophila Melanogaster" 64.29 73 100.00 100.00 1.81e-42 PDB 1QRV "Crystal Structure Of The Complex Of Hmg-D And Dna" 65.18 73 100.00 100.00 3.79e-43 PDB 3NM9 "Hmgd(M13a)-Dna Complex" 65.18 73 98.63 98.63 5.02e-42 EMBL CAA50468 "Hmg-D protein [Drosophila melanogaster]" 100.00 112 100.00 100.00 2.16e-69 EMBL CAL26283 "CG17950 [Drosophila melanogaster]" 100.00 112 100.00 100.00 2.16e-69 EMBL CAL26284 "CG17950 [Drosophila melanogaster]" 100.00 112 100.00 100.00 2.16e-69 EMBL CAL26285 "CG17950 [Drosophila melanogaster]" 100.00 112 100.00 100.00 2.16e-69 EMBL CAL26286 "CG17950 [Drosophila melanogaster]" 100.00 112 100.00 100.00 2.16e-69 GB AAA28609 "high mobility group protein [Drosophila melanogaster]" 100.00 112 100.00 100.00 2.16e-69 GB AAF46759 "high mobility group protein D, isoform A [Drosophila melanogaster]" 100.00 112 100.00 100.00 2.16e-69 GB AAM48362 "LD24628p [Drosophila melanogaster]" 100.00 112 100.00 100.00 2.16e-69 GB AAM71011 "high mobility group protein D, isoform B [Drosophila melanogaster]" 100.00 112 100.00 100.00 2.16e-69 GB AAR09820 "similar to Drosophila melanogaster HmgD, partial [Drosophila yakuba]" 100.00 111 98.21 98.21 5.93e-66 REF NP_001163244 "high mobility group protein D, isoform C [Drosophila melanogaster]" 100.00 112 100.00 100.00 2.16e-69 REF NP_001286696 "high mobility group protein D, isoform D [Drosophila melanogaster]" 100.00 112 100.00 100.00 2.16e-69 REF NP_726109 "high mobility group protein D, isoform A [Drosophila melanogaster]" 100.00 112 100.00 100.00 2.16e-69 REF NP_726110 "high mobility group protein D, isoform B [Drosophila melanogaster]" 100.00 112 100.00 100.00 2.16e-69 REF XP_001975105 "GG22136 [Drosophila erecta]" 100.00 111 97.32 98.21 1.50e-65 SP Q05783 "RecName: Full=High mobility group protein D; Short=HMG-D" 100.00 112 100.00 100.00 2.16e-69 stop_ save_ save_14monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'bulge DNA 12/14mer' _Abbreviation_common 12/14mer _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 14 _Mol_residue_sequence CGATATTAAGAGCC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DC 2 2 DG 3 3 DA 4 4 DT 5 5 DA 6 6 DT 7 7 DT 8 8 DA 9 9 DA 10 10 DG 11 11 DA 12 12 DG 13 13 DC 14 14 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_12monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'bulge DNA 12/14mer' _Abbreviation_common 12/14mer _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence GGCTCAATATCG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 15 DG 2 16 DG 3 17 DC 4 18 DT 5 19 DC 6 20 DA 7 21 DA 8 22 DT 9 23 DA 10 24 DT 11 25 DC 12 26 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HMG-D 'fruit fly' 7227 Eukaryota Metazoa . . $14monomer . . . . . . $12monomer . . . . . . 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 $HMG-D 'recombinant technology' 'E. Coli' . . . . $14monomer 'chemical synthesis' . . . . . $12monomer 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HMG-D 1 mM '[U-95% 15N; U-95% 13C]' $14monomer 1 mM . $12monomer 1 mM . stop_ save_ ############################ # Computer software used # ############################ save_Xwin-NMR _Saveframe_category software _Name Xwin-NMR _Version . _Details . save_ save_Felix _Saveframe_category software _Name Felix _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 n/a temperature 303 1 K 'ionic strength' 0.005 . M 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 TSP H 1 'methyl protons' ppm 0.00 internal direct cylindrical internal parallel_to_Bo . DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'HMG-D protein' _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 . 6 LYS H H 8.49 0.02 1 2 . 6 LYS N N 123.4 0.2 1 3 . 9 LEU H H 8.00 0.02 1 4 . 9 LEU HA H 4.33 0.02 1 5 . 9 LEU HD1 H 0.82 0.02 1 6 . 9 LEU HD2 H 0.82 0.02 1 7 . 9 LEU N N 121.5 0.2 1 8 . 10 SER H H 7.93 0.02 1 9 . 10 SER HA H 4.32 0.02 1 10 . 10 SER HB2 H 4.16 0.02 1 11 . 10 SER HB3 H 4.16 0.02 1 12 . 10 SER N N 114.5 0.2 1 13 . 11 ALA H H 9.08 0.02 1 14 . 11 ALA HA H 4.10 0.02 1 15 . 11 ALA HB H 1.72 0.02 1 16 . 11 ALA N N 122.6 0.2 1 17 . 12 TYR H H 7.92 0.02 1 18 . 12 TYR N N 115.6 0.2 1 19 . 13 MET H H 7.39 0.02 1 20 . 13 MET HG2 H 2.33 0.02 1 21 . 13 MET HG3 H 2.33 0.02 1 22 . 13 MET HE H 2.00 0.02 1 23 . 13 MET N N 118.1 0.2 1 24 . 14 LEU H H 8.54 0.02 1 25 . 14 LEU HD1 H 1.01 0.02 2 26 . 14 LEU HD2 H 0.90 0.02 2 27 . 14 LEU N N 120.8 0.2 1 28 . 15 TRP H H 7.92 0.02 1 29 . 15 TRP HD1 H 6.21 0.02 1 30 . 15 TRP HE1 H 9.87 0.02 1 31 . 15 TRP HZ2 H 7.19 0.02 1 32 . 15 TRP N N 122.8 0.2 1 33 . 15 TRP NE1 N 129.1 0.2 1 34 . 16 LEU H H 8.98 0.02 1 35 . 16 LEU HD1 H 0.48 0.02 1 36 . 16 LEU HD2 H 1.07 0.02 1 37 . 16 LEU N N 124.0 0.2 1 38 . 17 ASN H H 8.03 0.02 1 39 . 17 ASN HB2 H 2.63 0.02 1 40 . 17 ASN HB3 H 2.63 0.02 1 41 . 17 ASN N N 115.4 0.2 1 42 . 18 SER H H 7.26 0.02 1 43 . 18 SER HA H 4.16 0.02 1 44 . 18 SER HB2 H 3.91 0.02 2 45 . 18 SER HB3 H 3.99 0.02 2 46 . 18 SER CA C 60.4 0.2 1 47 . 18 SER N N 117.0 0.2 1 48 . 19 ALA H H 7.46 0.02 1 49 . 19 ALA HA H 4.27 0.02 1 50 . 19 ALA HB H 0.44 0.02 1 51 . 19 ALA N N 125.1 0.2 1 52 . 20 ARG H H 7.84 0.02 1 53 . 20 ARG HB2 H 1.86 0.02 2 54 . 20 ARG HB3 H 1.64 0.02 2 55 . 20 ARG HG2 H 1.56 0.02 1 56 . 20 ARG HG3 H 1.56 0.02 1 57 . 20 ARG N N 120.1 0.2 1 58 . 21 GLU H H 8.46 0.02 1 59 . 21 GLU HA H 4.00 0.02 1 60 . 21 GLU HB2 H 2.00 0.02 1 61 . 21 GLU HB3 H 2.00 0.02 1 62 . 21 GLU HG2 H 2.32 0.02 1 63 . 21 GLU HG3 H 2.32 0.02 1 64 . 21 GLU CA C 59.6 0.2 1 65 . 21 GLU N N 117.0 0.2 1 66 . 22 SER H H 8.04 0.02 1 67 . 22 SER HA H 4.15 0.02 1 68 . 22 SER HB2 H 3.99 0.02 1 69 . 22 SER HB3 H 3.99 0.02 1 70 . 22 SER N N 116.8 0.2 1 71 . 23 ILE H H 8.05 0.02 1 72 . 23 ILE HA H 3.64 0.02 1 73 . 23 ILE HG12 H 0.82 0.02 1 74 . 23 ILE HG13 H 0.82 0.02 1 75 . 23 ILE HG2 H 0.90 0.02 1 76 . 23 ILE HD1 H 0.57 0.02 1 77 . 23 ILE N N 122.8 0.2 1 78 . 24 LYS H H 7.89 0.02 1 79 . 24 LYS N N 118.7 0.2 1 80 . 25 ARG H H 7.84 0.02 1 81 . 25 ARG N N 118.2 0.2 1 82 . 26 GLU H H 7.82 0.02 1 83 . 26 GLU HA H 4.24 0.02 1 84 . 26 GLU HB2 H 2.00 0.02 2 85 . 26 GLU HB3 H 2.16 0.02 2 86 . 26 GLU HG2 H 2.32 0.02 2 87 . 26 GLU HG3 H 2.49 0.02 2 88 . 26 GLU N N 115.2 0.2 1 89 . 27 ASN H H 7.25 0.02 1 90 . 27 ASN HA H 5.12 0.02 1 91 . 27 ASN HB2 H 2.73 0.02 2 92 . 27 ASN HB3 H 2.51 0.02 2 93 . 27 ASN HD21 H 7.36 0.02 2 94 . 27 ASN HD22 H 8.22 0.02 2 95 . 27 ASN CA C 50.5 0.2 1 96 . 27 ASN N N 116.3 0.2 1 97 . 27 ASN ND2 N 116.7 0.2 1 98 . 28 PRO HG2 H 2.11 0.02 2 99 . 28 PRO HG3 H 2.01 0.02 2 100 . 28 PRO HD2 H 3.46 0.02 2 101 . 28 PRO HD3 H 3.61 0.02 2 102 . 29 GLY H H 8.78 0.02 1 103 . 29 GLY HA2 H 3.77 0.02 2 104 . 29 GLY HA3 H 4.10 0.02 2 105 . 29 GLY CA C 45.2 0.2 1 106 . 29 GLY N N 112.0 0.2 1 107 . 30 ILE H H 7.80 0.02 1 108 . 30 ILE HA H 4.10 0.02 1 109 . 30 ILE HG12 H 1.67 0.02 2 110 . 30 ILE HG13 H 1.56 0.02 2 111 . 30 ILE HG2 H 0.87 0.02 1 112 . 30 ILE HD1 H 0.65 0.02 1 113 . 30 ILE CA C 62.3 0.2 1 114 . 30 ILE N N 121.0 0.2 1 115 . 31 LYS H H 8.59 0.02 1 116 . 31 LYS HA H 4.54 0.02 1 117 . 31 LYS HB2 H 2.32 0.02 2 118 . 31 LYS HB3 H 1.72 0.02 2 119 . 31 LYS HG2 H 1.69 0.02 1 120 . 31 LYS HG3 H 1.69 0.02 1 121 . 31 LYS CA C 55.9 0.2 1 122 . 31 LYS N N 125.9 0.2 1 123 . 33 THR H H 7.41 0.02 1 124 . 33 THR HB H 4.30 0.02 1 125 . 33 THR HG2 H 1.17 0.02 1 126 . 33 THR N N 109.8 0.2 1 127 . 34 GLU H H 7.59 0.02 1 128 . 34 GLU N N 120.2 0.2 1 129 . 36 ALA H H 7.91 0.02 1 130 . 36 ALA N N 119.6 0.2 1 131 . 37 LYS H H 7.28 0.02 1 132 . 37 LYS N N 108.3 0.2 1 133 . 38 ARG H H 8.39 0.02 1 134 . 38 ARG HB2 H 1.97 0.02 1 135 . 38 ARG HB3 H 1.97 0.02 1 136 . 38 ARG N N 120.0 0.2 1 137 . 39 GLY H H 9.33 0.02 1 138 . 39 GLY HA2 H 3.99 0.02 2 139 . 39 GLY HA3 H 4.10 0.02 2 140 . 39 GLY N N 108.4 0.2 1 141 . 40 GLY H H 8.78 0.02 1 142 . 40 GLY HA2 H 3.94 0.02 2 143 . 40 GLY HA3 H 3.99 0.02 2 144 . 40 GLY N N 108.9 0.2 1 145 . 41 GLU H H 7.63 0.02 1 146 . 41 GLU HA H 3.99 0.02 1 147 . 41 GLU HB2 H 2.13 0.02 2 148 . 41 GLU HB3 H 2.38 0.02 2 149 . 41 GLU N N 120.4 0.2 1 150 . 42 LEU H H 8.48 0.02 1 151 . 42 LEU N N 122.0 0.2 1 152 . 43 TRP H H 8.91 0.02 1 153 . 43 TRP HD1 H 6.89 0.02 1 154 . 43 TRP HE1 H 10.54 0.02 1 155 . 43 TRP HZ2 H 7.58 0.02 1 156 . 43 TRP N N 121.9 0.2 1 157 . 43 TRP NE1 N 129.4 0.2 1 158 . 44 ARG H H 8.36 0.02 1 159 . 44 ARG HA H 3.91 0.02 1 160 . 44 ARG N N 116.4 0.2 1 161 . 45 ALA H H 7.13 0.02 1 162 . 45 ALA HA H 4.24 0.02 1 163 . 45 ALA HB H 1.45 0.02 1 164 . 45 ALA CA C 52.0 0.2 1 165 . 45 ALA CB C 19.2 0.2 1 166 . 45 ALA N N 118.1 0.2 1 167 . 46 MET H H 7.07 0.02 1 168 . 46 MET HA H 3.97 0.02 1 169 . 46 MET HB2 H 1.50 0.02 2 170 . 46 MET HB3 H 1.78 0.02 2 171 . 46 MET HG2 H 1.97 0.02 2 172 . 46 MET HG3 H 2.38 0.02 2 173 . 46 MET HE H 1.50 0.02 1 174 . 46 MET CA C 56.6 0.2 1 175 . 46 MET N N 121.3 0.2 1 176 . 47 LYS H H 8.41 0.02 1 177 . 47 LYS N N 126.9 0.2 1 178 . 48 ASP H H 8.01 0.02 1 179 . 48 ASP HA H 4.87 0.02 1 180 . 48 ASP N N 116.8 0.2 1 181 . 49 LYS H H 8.88 0.02 1 182 . 49 LYS HB2 H 1.42 0.02 1 183 . 49 LYS HB3 H 1.42 0.02 1 184 . 49 LYS HG2 H 0.85 0.02 1 185 . 49 LYS HG3 H 0.85 0.02 1 186 . 49 LYS N N 126.0 0.2 1 187 . 50 SER H H 8.49 0.02 1 188 . 50 SER HA H 4.18 0.02 1 189 . 50 SER HB2 H 4.07 0.02 2 190 . 50 SER HB3 H 3.92 0.02 2 191 . 50 SER N N 117.8 0.2 1 192 . 51 GLU H H 9.04 0.02 1 193 . 51 GLU HA H 3.94 0.02 1 194 . 51 GLU HB2 H 1.75 0.02 2 195 . 51 GLU HB3 H 1.20 0.02 2 196 . 51 GLU CA C 59.1 0.2 1 197 . 51 GLU N N 124.5 0.2 1 198 . 52 TRP H H 6.91 0.02 1 199 . 52 TRP HB2 H 3.42 0.02 1 200 . 52 TRP HB3 H 3.42 0.02 1 201 . 52 TRP HD1 H 7.31 0.02 1 202 . 52 TRP HE1 H 10.66 0.02 1 203 . 52 TRP HE3 H 7.60 0.02 1 204 . 52 TRP HZ2 H 7.77 0.02 1 205 . 52 TRP HZ3 H 7.09 0.02 1 206 . 52 TRP HH2 H 7.36 0.02 1 207 . 52 TRP N N 121.5 0.2 1 208 . 52 TRP NE1 N 130.1 0.2 1 209 . 53 GLU H H 8.54 0.02 1 210 . 53 GLU HB2 H 2.16 0.02 1 211 . 53 GLU HB3 H 2.16 0.02 1 212 . 53 GLU HG2 H 2.52 0.02 1 213 . 53 GLU HG3 H 2.52 0.02 1 214 . 53 GLU N N 120.4 0.2 1 215 . 54 ALA H H 8.28 0.02 1 216 . 54 ALA N N 123.1 0.2 1 217 . 55 LYS H H 7.80 0.02 1 218 . 55 LYS N N 118.9 0.2 1 219 . 56 ALA H H 8.67 0.02 1 220 . 56 ALA HA H 4.18 0.02 1 221 . 56 ALA HB H 1.67 0.02 1 222 . 56 ALA CA C 55.0 0.2 1 223 . 56 ALA N N 124.2 0.2 1 224 . 57 ALA H H 8.23 0.02 1 225 . 57 ALA N N 123.6 0.2 1 226 . 58 LYS H H 7.81 0.02 1 227 . 58 LYS N N 120.1 0.2 1 228 . 59 ALA H H 8.01 0.02 1 229 . 59 ALA N N 120.1 0.2 1 230 . 60 LYS H H 8.18 0.02 1 231 . 60 LYS N N 121.5 0.2 1 232 . 61 ASP H H 8.06 0.02 1 233 . 61 ASP N N 121.3 0.2 1 234 . 62 ASP H H 8.60 0.02 1 235 . 62 ASP HA H 4.43 0.02 1 236 . 62 ASP HB2 H 2.76 0.02 2 237 . 62 ASP HB3 H 2.87 0.02 2 238 . 62 ASP CA C 57.4 0.2 1 239 . 62 ASP N N 119.5 0.2 1 240 . 63 TYR H H 8.14 0.02 1 241 . 63 TYR HB2 H 3.34 0.02 2 242 . 63 TYR HB3 H 3.17 0.02 2 243 . 63 TYR HD1 H 7.27 0.02 1 244 . 63 TYR HD2 H 7.27 0.02 1 245 . 63 TYR HE1 H 6.67 0.02 1 246 . 63 TYR HE2 H 6.67 0.02 1 247 . 63 TYR N N 123.5 0.2 1 248 . 64 ASP H H 8.82 0.02 1 249 . 64 ASP HA H 4.24 0.02 1 250 . 64 ASP HB2 H 2.73 0.02 2 251 . 64 ASP HB3 H 2.95 0.02 2 252 . 64 ASP N N 120.5 0.2 1 253 . 65 ARG H H 7.89 0.02 1 254 . 65 ARG N N 118.7 0.2 1 255 . 66 ALA H H 8.14 0.02 1 256 . 66 ALA N N 123.5 0.2 1 257 . 67 VAL H H 8.96 0.02 1 258 . 67 VAL HG1 H 0.51 0.02 2 259 . 67 VAL HG2 H 0.87 0.02 2 260 . 67 VAL N N 121.3 0.2 1 261 . 68 LYS H H 7.62 0.02 1 262 . 68 LYS HA H 4.13 0.02 1 263 . 68 LYS HB2 H 1.89 0.02 2 264 . 68 LYS HB3 H 1.97 0.02 2 265 . 68 LYS HG2 H 1.50 0.02 2 266 . 68 LYS HG3 H 1.64 0.02 2 267 . 68 LYS N N 120.4 0.2 1 268 . 69 GLU H H 7.90 0.02 1 269 . 69 GLU N N 118.8 0.2 1 270 . 70 PHE H H 8.25 0.02 1 271 . 70 PHE HB2 H 3.31 0.02 1 272 . 70 PHE HB3 H 3.31 0.02 1 273 . 70 PHE N N 121.3 0.2 1 274 . 71 GLU H H 8.61 0.02 1 275 . 71 GLU HA H 3.91 0.02 1 276 . 71 GLU HB2 H 2.08 0.02 2 277 . 71 GLU HB3 H 2.30 0.02 2 278 . 71 GLU HG2 H 2.62 0.02 1 279 . 71 GLU HG3 H 2.62 0.02 1 280 . 71 GLU N N 119.5 0.2 1 281 . 72 ALA H H 8.05 0.02 1 282 . 72 ALA N N 122.4 0.2 1 283 . 73 ASN H H 7.77 0.02 1 284 . 73 ASN HA H 4.79 0.02 1 285 . 73 ASN HB2 H 2.95 0.02 2 286 . 73 ASN HB3 H 2.79 0.02 2 287 . 73 ASN HD21 H 7.64 0.02 2 288 . 73 ASN HD22 H 6.99 0.02 2 289 . 73 ASN CA C 52.5 0.2 1 290 . 73 ASN CB C 38.9 0.2 1 291 . 73 ASN N N 115.1 0.2 1 292 . 73 ASN ND2 N 113.4 0.2 1 293 . 74 GLY H H 7.90 0.02 1 294 . 74 GLY HA2 H 3.80 0.02 2 295 . 74 GLY HA3 H 4.00 0.02 2 296 . 74 GLY CA C 45.2 0.2 1 297 . 74 GLY N N 107.8 0.2 1 298 . 75 GLY H H 8.03 0.02 1 299 . 75 GLY HA2 H 3.31 0.02 2 300 . 75 GLY HA3 H 4.00 0.02 2 301 . 75 GLY CA C 45.4 0.2 1 302 . 75 GLY N N 108.8 0.2 1 303 . 76 SER H H 8.13 0.02 1 304 . 76 SER CA C 58.3 0.2 1 305 . 76 SER CB C 64.0 0.2 1 306 . 76 SER N N 115.7 0.2 1 307 . 77 SER H H 8.52 0.02 1 308 . 77 SER CA C 58.5 0.2 1 309 . 77 SER CB C 63.8 0.2 1 310 . 77 SER N N 118.5 0.2 1 311 . 80 ASN HD21 H 7.67 0.02 2 312 . 80 ASN HD22 H 6.98 0.02 2 313 . 80 ASN ND2 N 112.8 0.2 1 314 . 81 GLY CA C 45.4 0.2 1 315 . 82 GLY CA C 45.4 0.2 1 316 . 90 PRO CA C 62.9 0.2 1 317 . 90 PRO CB C 31.8 0.2 1 318 . 91 ALA H H 8.47 0.02 1 319 . 91 ALA CA C 51.2 0.2 1 320 . 91 ALA N N 124.8 0.2 1 321 . 94 VAL CA C 62.1 0.2 1 322 . 94 VAL CB C 32.8 0.2 1 323 . 95 ALA H H 8.44 0.02 1 324 . 95 ALA N N 128.3 0.2 1 325 . 101 GLU H H 8.51 0.02 1 326 . 101 GLU HB2 H 2.13 0.02 2 327 . 101 GLU HB3 H 1.97 0.02 2 328 . 101 GLU HG2 H 2.30 0.02 1 329 . 101 GLU HG3 H 2.30 0.02 1 330 . 101 GLU CA C 56.7 0.2 1 331 . 101 GLU CB C 28.8 0.2 1 332 . 101 GLU N N 121.4 0.2 1 333 . 102 GLU H H 8.46 0.02 1 334 . 102 GLU HB2 H 2.10 0.02 2 335 . 102 GLU HB3 H 1.99 0.02 2 336 . 102 GLU HG2 H 2.32 0.02 1 337 . 102 GLU HG3 H 2.32 0.02 1 338 . 102 GLU CA C 56.6 0.2 1 339 . 102 GLU CB C 29.8 0.2 1 340 . 102 GLU N N 120.6 0.2 1 341 . 103 SER H H 8.21 0.02 1 342 . 103 SER CA C 58.3 0.2 1 343 . 103 SER CB C 64.0 0.2 1 344 . 103 SER N N 115.2 0.2 1 345 . 104 ASP CA C 54.2 0.2 1 346 . 106 ASP CA C 54.5 0.2 1 347 . 106 ASP CB C 41.1 0.2 1 348 . 107 ASP CA C 54.5 0.2 1 349 . 107 ASP CB C 41.1 0.2 1 350 . 108 ASP CA C 54.5 0.2 1 351 . 108 ASP CB C 41.1 0.2 1 352 . 109 ASP CA C 54.5 0.2 1 353 . 109 ASP CB C 41.1 0.2 1 354 . 110 GLU CA C 56.4 0.2 1 355 . 110 GLU CB C 29.8 0.2 1 356 . 111 SER H H 8.33 0.02 1 357 . 111 SER CA C 58.6 0.2 1 358 . 111 SER CB C 64.0 0.2 1 359 . 111 SER N N 117.3 0.2 1 360 . 112 GLU H H 8.08 0.02 1 361 . 112 GLU N N 127.6 0.2 1 stop_ save_ save_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'bulge DNA 12/14mer strand 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 . 1 DC H5 H 5.92 0.01 1 2 . 1 DC H6 H 7.63 0.01 1 3 . 1 DC H1' H 5.77 0.01 1 4 . 1 DC H2' H 1.92 0.01 1 5 . 1 DC H2'' H 2.43 0.01 1 6 . 1 DC H3' H 4.71 0.01 1 7 . 1 DC H4' H 4.10 0.01 1 8 . 2 DG H1 H 12.83 0.01 1 9 . 2 DG H8 H 7.98 0.01 1 10 . 2 DG H1' H 5.64 0.01 1 11 . 2 DG H2' H 2.75 0.01 1 12 . 2 DG H2'' H 2.86 0.01 1 13 . 2 DG H3' H 5.03 0.01 1 14 . 2 DG H4' H 4.37 0.01 1 15 . 3 DA H2 H 7.85 0.01 1 16 . 3 DA H8 H 8.27 0.01 1 17 . 3 DA H1' H 6.34 0.01 1 18 . 3 DA H2' H 2.71 0.01 1 19 . 3 DA H2'' H 2.99 0.01 1 20 . 3 DA H3' H 5.07 0.01 1 21 . 3 DA H4' H 4.49 0.01 1 22 . 4 DT H3 H 13.19 0.01 1 23 . 4 DT H6 H 7.16 0.01 1 24 . 4 DT H71 H 1.55 0.01 2 25 . 4 DT H72 H 1.55 0.01 2 26 . 4 DT H73 H 1.55 0.01 2 27 . 4 DT H1' H 5.78 0.01 1 28 . 4 DT H2' H 2.08 0.01 1 29 . 4 DT H2'' H 2.47 0.01 1 30 . 4 DT H3' H 4.91 0.01 1 31 . 4 DT H4' H 4.32 0.01 1 32 . 5 DA H2 H 7.33 0.01 1 33 . 5 DA H8 H 8.21 0.01 1 34 . 5 DA H1' H 6.20 0.01 1 35 . 5 DA H2' H 2.51 0.01 1 36 . 5 DA H2'' H 2.79 0.01 1 37 . 5 DA H3' H 4.93 0.01 1 38 . 6 DT H3 H 13.77 0.01 1 39 . 6 DT H6 H 7.22 0.01 1 40 . 6 DT H71 H 1.49 0.01 2 41 . 6 DT H72 H 1.49 0.01 2 42 . 6 DT H73 H 1.49 0.01 2 43 . 6 DT H1' H 5.98 0.01 1 44 . 6 DT H2' H 1.86 0.01 1 45 . 6 DT H2'' H 2.19 0.01 1 46 . 6 DT H3' H 4.79 0.01 1 47 . 7 DT H6 H 7.08 0.01 1 48 . 7 DT H71 H 1.73 0.01 2 49 . 7 DT H72 H 1.73 0.01 2 50 . 7 DT H73 H 1.73 0.01 2 51 . 7 DT H1' H 5.74 0.01 1 52 . 7 DT H2' H 1.75 0.01 1 53 . 7 DT H2'' H 1.91 0.01 1 54 . 7 DT H3' H 4.76 0.01 1 55 . 8 DA H8 H 7.98 0.01 1 56 . 8 DA H1' H 5.77 0.01 1 57 . 8 DA H2' H 2.19 0.01 1 58 . 8 DA H2'' H 2.08 0.01 1 59 . 8 DA H3' H 4.81 0.01 1 60 . 9 DA H8 H 7.86 0.01 1 61 . 9 DA H1' H 5.22 0.01 1 62 . 9 DA H2' H 2.35 0.01 1 63 . 9 DA H2'' H 2.35 0.01 1 64 . 9 DA H3' H 4.84 0.01 1 65 . 10 DG H1 H 12.31 0.01 1 66 . 10 DG H8 H 7.81 0.01 1 67 . 10 DG H1' H 5.20 0.01 1 68 . 10 DG H2' H 2.64 0.01 1 69 . 10 DG H2'' H 2.64 0.01 1 70 . 10 DG H3' H 4.97 0.01 1 71 . 11 DA H2 H 7.71 0.01 1 72 . 11 DA H8 H 8.13 0.01 1 73 . 11 DA H1' H 6.00 0.01 1 74 . 11 DA H2' H 2.71 0.01 1 75 . 11 DA H2'' H 2.82 0.01 1 76 . 11 DA H3' H 5.08 0.01 1 77 . 11 DA H4' H 4.46 0.01 1 78 . 12 DG H1 H 12.87 0.01 1 79 . 12 DG H8 H 7.71 0.01 1 80 . 12 DG H1' H 5.85 0.01 1 81 . 12 DG H2' H 2.56 0.01 1 82 . 12 DG H2'' H 2.69 0.01 1 83 . 12 DG H3' H 4.98 0.01 1 84 . 13 DC H41 H 6.45 0.01 1 85 . 13 DC H42 H 8.25 0.01 1 86 . 13 DC H5 H 5.36 0.01 1 87 . 13 DC H6 H 7.41 0.01 1 88 . 13 DC H1' H 6.06 0.01 1 89 . 13 DC H2' H 2.15 0.01 1 90 . 13 DC H2'' H 2.48 0.01 1 91 . 13 DC H3' H 4.81 0.01 1 92 . 14 DC H5 H 5.81 0.01 1 93 . 14 DC H6 H 7.69 0.01 1 94 . 14 DC H1' H 6.28 0.01 1 95 . 14 DC H2' H 2.29 0.01 1 96 . 14 DC H2'' H 2.29 0.01 1 97 . 14 DC H3' H 4.59 0.01 1 stop_ save_ save_chemical_shifts_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'bulge DNA 12/14mer strand 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 DG H8 H 7.86 0.01 1 2 . 1 DG H1' H 5.73 0.01 1 3 . 1 DG H2' H 2.51 0.01 1 4 . 1 DG H2'' H 2.68 0.01 1 5 . 1 DG H3' H 4.81 0.01 1 6 . 2 DG H1 H 13.02 0.01 1 7 . 2 DG H8 H 7.86 0.01 1 8 . 2 DG H1' H 5.99 0.01 1 9 . 2 DG H2' H 2.73 0.01 1 10 . 2 DG H2'' H 2.73 0.01 1 11 . 2 DG H3' H 5.02 0.01 1 12 . 3 DC H41 H 6.53 0.01 1 13 . 3 DC H42 H 8.13 0.01 1 14 . 3 DC H5 H 5.32 0.01 1 15 . 3 DC H6 H 7.41 0.01 1 16 . 3 DC H1' H 6.03 0.01 1 17 . 3 DC H2' H 2.08 0.01 1 18 . 3 DC H2'' H 2.51 0.01 1 19 . 3 DC H3' H 4.93 0.01 1 20 . 4 DT H3 H 13.86 0.01 1 21 . 4 DT H6 H 7.39 0.01 1 22 . 4 DT H71 H 1.59 0.01 2 23 . 4 DT H72 H 1.59 0.01 2 24 . 4 DT H73 H 1.59 0.01 2 25 . 4 DT H1' H 6.06 0.01 1 26 . 4 DT H2' H 2.10 0.01 1 27 . 4 DT H2'' H 2.50 0.01 1 28 . 4 DT H3' H 4.93 0.01 1 29 . 5 DC H41 H 6.90 0.01 1 30 . 5 DC H42 H 8.05 0.01 1 31 . 5 DC H5 H 5.67 0.01 1 32 . 5 DC H6 H 7.52 0.01 1 33 . 5 DC H1' H 6.17 0.01 1 34 . 5 DC H2' H 1.99 0.01 1 35 . 5 DC H2'' H 2.19 0.01 1 36 . 5 DC H3' H 4.96 0.01 1 37 . 6 DA H8 H 8.44 0.01 1 38 . 6 DA H1' H 6.09 0.01 1 39 . 6 DA H2' H 2.87 0.01 1 40 . 6 DA H2'' H 2.95 0.01 1 41 . 6 DA H3' H 5.03 0.01 1 42 . 7 DA H2 H 7.76 0.01 1 43 . 7 DA H8 H 8.16 0.01 1 44 . 7 DA H1' H 6.19 0.01 1 45 . 7 DA H2' H 2.59 0.01 1 46 . 7 DA H2'' H 2.80 0.01 1 47 . 7 DA H3' H 4.93 0.01 1 48 . 8 DT H3 H 13.14 0.01 1 49 . 8 DT H6 H 7.07 0.01 1 50 . 8 DT H71 H 1.48 0.01 2 51 . 8 DT H72 H 1.48 0.01 2 52 . 8 DT H73 H 1.48 0.01 2 53 . 8 DT H1' H 5.61 0.01 1 54 . 8 DT H2' H 1.99 0.01 1 55 . 8 DT H2'' H 2.33 0.01 1 56 . 8 DT H3' H 4.70 0.01 1 57 . 9 DA H2 H 7.33 0.01 1 58 . 9 DA H8 H 8.16 0.01 1 59 . 9 DA H1' H 6.02 0.01 1 60 . 9 DA H2' H 2.59 0.01 1 61 . 9 DA H2'' H 2.84 0.01 1 62 . 9 DA H3' H 4.93 0.01 1 63 . 10 DT H3 H 14.00 0.01 1 64 . 10 DT H6 H 7.27 0.01 1 65 . 10 DT H71 H 1.37 0.01 2 66 . 10 DT H72 H 1.37 0.01 2 67 . 10 DT H73 H 1.37 0.01 2 68 . 10 DT H1' H 5.97 0.01 1 69 . 10 DT H2' H 2.06 0.01 1 70 . 10 DT H2'' H 2.43 0.01 1 71 . 10 DT H3' H 4.87 0.01 1 72 . 11 DC H41 H 6.94 0.01 1 73 . 11 DC H42 H 8.53 0.01 1 74 . 11 DC H5 H 5.68 0.01 1 75 . 11 DC H6 H 7.49 0.01 1 76 . 11 DC H1' H 5.74 0.01 1 77 . 11 DC H2' H 2.02 0.01 1 78 . 11 DC H2'' H 2.40 0.01 1 79 . 11 DC H3' H 4.87 0.01 1 80 . 11 DC H4' H 4.11 0.01 1 81 . 12 DG H8 H 7.96 0.01 1 82 . 12 DG H1' H 6.18 0.01 1 83 . 12 DG H2' H 2.64 0.01 1 84 . 12 DG H2'' H 2.40 0.01 1 85 . 12 DG H3' H 4.70 0.01 1 stop_ save_