data_16936 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure and dynamic analysis of chicken MBD2 methyl binding domain bound to a target methylated DNA sequence ; _BMRB_accession_number 16936 _BMRB_flat_file_name bmr16936.str _Entry_type original _Submission_date 2010-05-18 _Accession_date 2010-05-18 _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 Williams David C. Jr. 2 Scarsdale Joe N. Jr. stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 530 "13C chemical shifts" 307 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-09-02 update author 'update entry citation' 2011-06-21 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure and dynamic analysis of chicken MBD2 methyl binding domain bound to a target-methylated DNA sequence.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21531701 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Scarsdale 'J. Neel' . . 2 Webb Heather D. . 3 Ginder Gordon D. . 4 Williams David C. Jr. stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 39 _Journal_issue 15 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6741 _Page_last 6752 _Year 2011 _Details . loop_ _Keyword 'DNA methylation' MBD2 'paramagnetic relaxation enhancement' 'structural dynamics' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MBD2 bound to a methylated DNA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cMBD2 $cMBD2 DNA-strand_1 $DNA-strand_1 DNA-strand_2 $DNA-strand_2 'MANGANESE (II) ION_1' $MN 'MANGANESE (II) ION_2' $MN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cMBD2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cMBD2 _Molecular_mass 7861.131 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; GSDKQGRTDCPALPPGWKKE EVIRKSGLSAGKSDVYYFSP SGKKFRSKPQLARYLGNAVD LSCFDFRTGKMM ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ASP 4 LYS 5 GLN 6 GLY 7 ARG 8 THR 9 ASP 10 CYS 11 PRO 12 ALA 13 LEU 14 PRO 15 PRO 16 GLY 17 TRP 18 LYS 19 LYS 20 GLU 21 GLU 22 VAL 23 ILE 24 ARG 25 LYS 26 SER 27 GLY 28 LEU 29 SER 30 ALA 31 GLY 32 LYS 33 SER 34 ASP 35 VAL 36 TYR 37 TYR 38 PHE 39 SER 40 PRO 41 SER 42 GLY 43 LYS 44 LYS 45 PHE 46 ARG 47 SER 48 LYS 49 PRO 50 GLN 51 LEU 52 ALA 53 ARG 54 TYR 55 LEU 56 GLY 57 ASN 58 ALA 59 VAL 60 ASP 61 LEU 62 SER 63 CYS 64 PHE 65 ASP 66 PHE 67 ARG 68 THR 69 GLY 70 LYS 71 MET 72 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 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 PDB 2KY8 "Solution Structure And Dynamic Analysis Of Chicken Mbd2 Methyl Binding Domain Bound To A Target Methylated Dna Sequence" 100.00 72 100.00 100.00 3.04e-44 GB AAC68872 "methyl-CpG binding protein MBD2 [Mus musculus]" 91.67 414 96.97 96.97 8.52e-36 GB AAC68874 "testis specific methyl-CpG binding protein MBD2 [Mus musculus]" 91.67 249 96.97 96.97 6.24e-37 GB AAD50372 "methyl-CpG binding protein 2 [Mus musculus]" 91.67 414 96.97 96.97 8.52e-36 GB AAD50373 "testis-specific methyl-CpG binding protein 2 [Mus musculus]" 91.67 249 96.97 96.97 6.24e-37 GB AAH46607 "Methyl-CpG binding domain protein 2 [Mus musculus]" 91.67 414 96.97 96.97 8.52e-36 REF NP_001012403 "methyl-CpG-binding domain protein 2 [Gallus gallus]" 97.22 257 100.00 100.00 2.53e-42 REF NP_001108497 "methyl-CpG-binding domain protein 2 [Rattus norvegicus]" 91.67 412 96.97 96.97 7.68e-36 REF NP_001298000 "methyl-CpG-binding domain protein 2 isoform 2 [Mus musculus]" 91.67 249 96.97 96.97 6.24e-37 REF NP_034903 "methyl-CpG-binding domain protein 2 isoform 1 [Mus musculus]" 91.67 414 96.97 96.97 8.52e-36 REF XP_005074763 "PREDICTED: methyl-CpG-binding domain protein 2 [Mesocricetus auratus]" 91.67 374 96.97 96.97 3.44e-36 SP Q9Z2E1 "RecName: Full=Methyl-CpG-binding domain protein 2; AltName: Full=Methyl-CpG-binding protein MBD2" 91.67 414 96.97 96.97 8.52e-36 stop_ save_ save_DNA-strand_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA-strand_1 _Molecular_mass 2794.885 _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence GGAATXGGCXC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 101 DG 2 102 DG 3 103 DA 4 104 DA 5 105 DT 6 106 5CM 7 107 DG 8 108 DG 9 109 DC 10 110 THY 11 111 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA-strand_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA-strand_2 _Molecular_mass 3044.045 _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence GAGCXGATXCC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 111 DG 2 112 DA 3 113 DG 4 114 DC 5 115 5CM 6 116 DG 7 117 DA 8 118 DT 9 119 THY 10 120 DC 11 121 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_THY _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN DIPHOSPHATE' _BMRB_code . _PDB_code THY _Standard_residue_derivative . _Molecular_mass 510.439 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Dec 5 11:07:53 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O2B O2B O . 0 . ? PB PB P . 0 . ? O3B O3B O . 0 . ? O1B O1B O . 0 . ? O3A O3A O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5G O5G O . 0 . ? C5B C5B C . 0 . ? C5A C5A C . 0 . ? C5 C5 C . 0 . ? C4 C4 C . 0 . ? C4A C4A C . 0 . ? S1 S1 S . 0 . ? C2 C2 C . 0 . ? C8 C8 C . -1 . ? O9 O9 O . 0 . ? C9 C9 C . 0 . ? C11 C11 C . 0 . ? C10 C10 C . 0 . ? C12 C12 C . 0 . ? N3 N3 N . 1 . ? C35 C35 C . 0 . ? C5' C5' C . 0 . ? C6' C6' C . 0 . ? N1' N1' N . 0 . ? C2' C2' C . 0 . ? C2A C2A C . 0 . ? N3' N3' N . 0 . ? C4' C4' C . 0 . ? N4' N4' N . 0 . ? H2B H2B H . 0 . ? H3B H3B H . 0 . ? H3A H3A H . 0 . ? H5B1 H5B1 H . 0 . ? H5B2 H5B2 H . 0 . ? H5A1 H5A1 H . 0 . ? H5A2 H5A2 H . 0 . ? H4A1 H4A1 H . 0 . ? H4A2 H4A2 H . 0 . ? H4A3 H4A3 H . 0 . ? H9 H9 H . 0 . ? HA HA H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H113 H113 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H123 H123 H . 0 . ? H351 H351 H . 0 . ? H352 H352 H . 0 . ? H6' H6' H . 0 . ? H2A1 H2A1 H . 0 . ? H2A2 H2A2 H . 0 . ? H2A3 H2A3 H . 0 . ? H4'1 H4'1 H . 0 . ? H4'2 H4'2 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 O2B PB ? ? SING O2B H2B ? ? SING PB O3B ? ? DOUB PB O1B ? ? SING PB O3A ? ? SING O3B H3B ? ? SING O3A PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5G ? ? SING O2A H3A ? ? SING O5G C5B ? ? SING C5B C5A ? ? SING C5B H5B1 ? ? SING C5B H5B2 ? ? SING C5A C5 ? ? SING C5A H5A1 ? ? SING C5A H5A2 ? ? DOUB C5 C4 ? ? SING C5 S1 ? ? SING C4 C4A ? ? SING C4 N3 ? ? SING C4A H4A1 ? ? SING C4A H4A2 ? ? SING C4A H4A3 ? ? SING S1 C2 ? ? SING C2 C8 ? ? DOUB C2 N3 ? ? SING C8 O9 ? ? SING C8 C9 ? ? SING O9 H9 ? ? SING C9 C11 ? ? SING C9 C10 ? ? SING C9 HA ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C11 H113 ? ? SING C10 C12 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C12 H123 ? ? SING N3 C35 ? ? SING C35 C5' ? ? SING C35 H351 ? ? SING C35 H352 ? ? DOUB C5' C6' ? ? SING C5' C4' ? ? SING C6' N1' ? ? SING C6' H6' ? ? DOUB N1' C2' ? ? SING C2' C2A ? ? SING C2' N3' ? ? SING C2A H2A1 ? ? SING C2A H2A2 ? ? SING C2A H2A3 ? ? DOUB N3' C4' ? ? SING C4' N4' ? ? SING N4' H4'1 ? ? SING N4' H4'2 ? ? stop_ save_ save_chem_comp_5CM _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE _BMRB_code . _PDB_code 5CM _Standard_residue_derivative . _Molecular_mass 321.224 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Dec 5 11:08:45 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C5A C5A C . 0 . ? C6 C6 C . 0 . ? O2 O2 O . 0 . ? N4 N4 N . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? O3' O3' O . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? OP3 OP3 O . 0 . ? H5A1 H5A1 H . 0 . ? H5A2 H5A2 H . 0 . ? H5A3 H5A3 H . 0 . ? H6 H6 H . 0 . ? HN41 HN41 H . 0 . ? HN42 HN42 H . 0 . ? H1' H1' H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? HO3' HO3' H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 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 N1 C2 ? ? SING N1 C6 ? ? SING N1 C1' ? ? SING C2 N3 ? ? DOUB C2 O2 ? ? DOUB N3 C4 ? ? SING C4 C5 ? ? SING C4 N4 ? ? SING C5 C5A ? ? DOUB C5 C6 ? ? SING C5A H5A1 ? ? SING C5A H5A2 ? ? SING C5A H5A3 ? ? SING C6 H6 ? ? SING N4 HN41 ? ? SING N4 HN42 ? ? SING C1' C2' ? ? SING C1' O4' ? ? SING C1' H1' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING C3' C4' ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING O3' HO3' ? ? SING C5' O5' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING O5' P ? ? DOUB P OP1 ? ? SING P OP2 ? ? SING P OP3 ? ? SING OP2 HOP2 ? ? SING OP3 HOP3 ? ? stop_ save_ ############# # Ligands # ############# save_MN _Saveframe_category ligand _Mol_type non-polymer _Name_common "MN (MANGANESE (II) ION)" _BMRB_code . _PDB_code MN _Molecular_mass 54.938 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Dec 5 11:11:23 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MN MN MN . 2 . ? 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 $cMBD2 chicken 9031 Eukaryota Metazoa Gallus gallus $DNA-strand_1 chicken 9031 Eukaryota Metazoa Gallus gallus $DNA-strand_2 chicken 9031 Eukaryota Metazoa Gallus gallus 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 $cMBD2 'recombinant technology' . . . . pET32a $DNA-strand_1 'chemical synthesis' . . . . . $DNA-strand_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mM PO4, 0.02% sodium azide, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cMBD2 1 mM '[U-99% 13C; U-99% 15N]' $DNA-strand_1 1 mM 'natural abundance' $DNA-strand_2 1 mM 'natural abundance' phosphate 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D20 10 % 'natural abundance' H20 90 % 'natural abundance' stop_ save_ save_phage_alignment _Saveframe_category sample _Sample_type solution _Details '10mM PO4, 0.02% sodium azide, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cMBD2 0.8 mM '[U-13C; U-15N; U-2H]' $DNA-strand_1 0.8 mM 'natural abundance' $DNA-strand_2 0.8 mM 'natural abundance' 'pf1 bacteriophage' 12 mg/mL 'natural abundance' phosphate 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D20 10 % 'natural abundance' H20 90 % 'natural abundance' stop_ save_ save_PRE_sample_MN _Saveframe_category sample _Sample_type solution _Details '10mM PO4, 0.02% sodium azide, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cMBD2 0.5 mM '[U-13C; U-15N; U-2H]' $DNA-strand_1 0.5 mM 'natural abundance' $DNA-strand_2 0.5 mM 'natural abundance' $MN 0.5 mM 'natural abundance' phosphate 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D20 10 % 'natural abundance' H20 90 % 'natural abundance' stop_ save_ save_PRE_sample_CA _Saveframe_category sample _Sample_type solution _Details '10mM PO4, 0.02% sodium azide, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cMBD2 0.5 mM '[U-13C; U-15N; U-2H]' $DNA-strand_1 0.5 mM 'natural abundance' $DNA-strand_2 0.5 mM 'natural abundance' CA2+ 0.5 mM 'natural abundance' phosphate 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D20 10 % 'natural abundance' H20 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_13C,15N_filtered_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,15N filtered NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $phage_alignment save_ save_2D_1H-15N_HSQC-T1_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC-T1' _Sample_label $PRE_sample_MN save_ save_2D_1H-15N_HSQC-T1_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC-T1' _Sample_label $PRE_sample_CA save_ save_3D-HNCO-JNH_18 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNCO-JNH _Sample_label $phage_alignment save_ save_3D-HNCO-JNH_19 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNCO-JNH _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC,JNCO_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC,JNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC.JNCO_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC.JNCO' _Sample_label $phage_alignment save_ save_3D_HNCO,JCOCA_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO,JCOCA' _Sample_label $sample_1 save_ save_3D_HNCO,JCOCA_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO,JCOCA' _Sample_label $phage_alignment save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation water H 1 protons ppm 4.67 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $PIPP stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D C(CO)NH' '3D CCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $reference _Mol_system_component_name cMBD2 _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 SER HA H 4.5403 . 1 2 2 2 SER HB2 H 3.8951 . 2 3 2 2 SER HB3 H 3.8951 . 2 4 2 2 SER C C 174.2497 . 1 5 2 2 SER CA C 58.3359 . 1 6 2 2 SER CB C 63.9052 . 1 7 3 3 ASP H H 8.5812 . 1 8 3 3 ASP HA H 4.6132 . 1 9 3 3 ASP HB2 H 2.6936 . 2 10 3 3 ASP HB3 H 2.6936 . 2 11 3 3 ASP C C 176.2552 . 1 12 3 3 ASP CA C 54.4183 . 1 13 3 3 ASP CB C 41.1323 . 1 14 3 3 ASP N N 122.4216 . 1 15 4 4 LYS H H 8.3071 . 1 16 4 4 LYS HA H 4.3128 . 1 17 4 4 LYS HB2 H 1.7501 . 2 18 4 4 LYS HB3 H 1.8365 . 2 19 4 4 LYS HD2 H 1.6536 . 2 20 4 4 LYS HD3 H 1.6536 . 2 21 4 4 LYS HE2 H 2.9893 . 2 22 4 4 LYS HE3 H 2.9893 . 2 23 4 4 LYS HG2 H 1.4060 . 2 24 4 4 LYS HG3 H 1.4060 . 2 25 4 4 LYS C C 176.6920 . 1 26 4 4 LYS CA C 56.4311 . 1 27 4 4 LYS CB C 32.7883 . 1 28 4 4 LYS CD C 29.0674 . 1 29 4 4 LYS CE C 42.1558 . 1 30 4 4 LYS CG C 24.7296 . 1 31 4 4 LYS N N 121.1285 . 1 32 5 5 GLN H H 8.4684 . 1 33 5 5 GLN HA H 4.3209 . 1 34 5 5 GLN HB2 H 2.0726 . 2 35 5 5 GLN HB3 H 2.1654 . 2 36 5 5 GLN HE21 H 6.8970 . 2 37 5 5 GLN HE22 H 7.6200 . 2 38 5 5 GLN HG2 H 2.4020 . 2 39 5 5 GLN HG3 H 2.0420 . 2 40 5 5 GLN C C 176.4730 . 1 41 5 5 GLN CA C 56.5557 . 1 42 5 5 GLN CB C 29.4959 . 1 43 5 5 GLN CG C 34.0889 . 1 44 5 5 GLN N N 121.6013 . 1 45 5 5 GLN NE2 N 112.5330 . 1 46 6 6 GLY H H 8.5515 . 1 47 6 6 GLY HA2 H 4.0665 . 2 48 6 6 GLY HA3 H 4.0081 . 2 49 6 6 GLY C C 173.7751 . 1 50 6 6 GLY CA C 45.1489 . 1 51 6 6 GLY N N 109.4304 . 1 52 7 7 ARG H H 8.1382 . 1 53 7 7 ARG HA H 4.8377 . 1 54 7 7 ARG HB2 H 1.5980 . 2 55 7 7 ARG HB3 H 1.7275 . 2 56 7 7 ARG HD2 H 2.3650 . 2 57 7 7 ARG HD3 H 2.7390 . 2 58 7 7 ARG HG2 H 1.3580 . 2 59 7 7 ARG HG3 H 1.3580 . 2 60 7 7 ARG C C 176.7274 . 1 61 7 7 ARG CA C 56.0109 . 1 62 7 7 ARG CB C 30.9981 . 1 63 7 7 ARG CD C 43.4209 . 1 64 7 7 ARG CG C 27.1891 . 1 65 7 7 ARG N N 120.7852 . 1 66 8 8 THR H H 9.1469 . 1 67 8 8 THR HA H 4.7615 . 1 68 8 8 THR HB H 4.2928 . 1 69 8 8 THR HG2 H 1.2715 . 1 70 8 8 THR C C 173.9893 . 1 71 8 8 THR CA C 60.3943 . 1 72 8 8 THR CB C 71.5110 . 1 73 8 8 THR CG2 C 21.3500 . 1 74 8 8 THR N N 116.8668 . 1 75 9 9 ASP H H 8.6153 . 1 76 9 9 ASP HA H 4.7701 . 1 77 9 9 ASP HB2 H 2.6115 . 2 78 9 9 ASP HB3 H 2.7441 . 2 79 9 9 ASP C C 176.2132 . 1 80 9 9 ASP CA C 55.7798 . 1 81 9 9 ASP CB C 41.7230 . 1 82 9 9 ASP N N 122.1753 . 1 83 10 10 CYS H H 8.2405 . 1 84 10 10 CYS HA H 5.2240 . 1 85 10 10 CYS HB2 H 2.8580 . 2 86 10 10 CYS HB3 H 2.9110 . 2 87 10 10 CYS CA C 56.1881 . 1 88 10 10 CYS CB C 28.0462 . 1 89 10 10 CYS N N 120.6951 . 1 90 11 11 PRO HA H 4.6388 . 1 91 11 11 PRO HB2 H 2.4449 . 2 92 11 11 PRO HB3 H 2.1060 . 2 93 11 11 PRO HD2 H 3.7950 . 2 94 11 11 PRO HD3 H 4.0827 . 2 95 11 11 PRO HG2 H 2.0802 . 2 96 11 11 PRO HG3 H 2.0802 . 2 97 11 11 PRO C C 176.0513 . 1 98 11 11 PRO CA C 64.5939 . 1 99 11 11 PRO CB C 32.2411 . 1 100 11 11 PRO CD C 51.4832 . 1 101 11 11 PRO CG C 27.1275 . 1 102 12 12 ALA H H 7.7621 . 1 103 12 12 ALA HA H 4.3226 . 1 104 12 12 ALA HB H 1.5393 . 1 105 12 12 ALA C C 177.0685 . 1 106 12 12 ALA CA C 52.9933 . 1 107 12 12 ALA CB C 20.1847 . 1 108 12 12 ALA N N 118.9743 . 1 109 13 13 LEU H H 7.4605 . 1 110 13 13 LEU HA H 4.3457 . 1 111 13 13 LEU HB2 H 0.9920 . 2 112 13 13 LEU HB3 H 1.5040 . 2 113 13 13 LEU HD1 H -0.2333 . 2 114 13 13 LEU HD2 H -0.2333 . 2 115 13 13 LEU HG H 0.3902 . 1 116 13 13 LEU CA C 52.3128 . 1 117 13 13 LEU CB C 40.8009 . 1 118 13 13 LEU CD1 C 21.5686 . 2 119 13 13 LEU CD2 C 21.5686 . 2 120 13 13 LEU CG C 26.3432 . 1 121 13 13 LEU N N 118.1319 . 1 122 14 14 PRO HA H 4.6710 . 1 123 14 14 PRO HB2 H 1.9620 . 2 124 14 14 PRO HB3 H 2.6345 . 2 125 14 14 PRO HD2 H 2.6445 . 2 126 14 14 PRO HD3 H 3.2317 . 2 127 14 14 PRO HG2 H 1.8750 . 2 128 14 14 PRO HG3 H 1.9130 . 2 129 14 14 PRO CA C 62.2111 . 1 130 14 14 PRO CB C 29.9339 . 1 131 14 14 PRO CD C 50.0510 . 1 132 14 14 PRO CG C 27.9393 . 1 133 15 15 PRO HA H 4.3986 . 1 134 15 15 PRO HB2 H 2.4115 . 2 135 15 15 PRO HB3 H 1.9246 . 2 136 15 15 PRO HD2 H 3.6660 . 2 137 15 15 PRO HD3 H 3.9247 . 2 138 15 15 PRO HG2 H 2.1120 . 2 139 15 15 PRO HG3 H 2.1870 . 2 140 15 15 PRO C C 177.8187 . 1 141 15 15 PRO CA C 64.6442 . 1 142 15 15 PRO CB C 32.1002 . 1 143 15 15 PRO CD C 50.1820 . 1 144 15 15 PRO CG C 27.9742 . 1 145 16 16 GLY H H 8.5946 . 1 146 16 16 GLY HA2 H 3.6999 . 2 147 16 16 GLY HA3 H 4.2919 . 2 148 16 16 GLY C C 174.8716 . 1 149 16 16 GLY CA C 45.4960 . 1 150 16 16 GLY N N 111.4751 . 1 151 17 17 TRP H H 7.9054 . 1 152 17 17 TRP HA H 4.8220 . 1 153 17 17 TRP HB2 H 3.2295 . 2 154 17 17 TRP HB3 H 3.3506 . 2 155 17 17 TRP HD1 H 7.5010 . 1 156 17 17 TRP HE1 H 10.7890 . 1 157 17 17 TRP HE3 H 7.5080 . 1 158 17 17 TRP HH2 H 6.3300 . 1 159 17 17 TRP HZ2 H 7.4770 . 1 160 17 17 TRP HZ3 H 6.5830 . 1 161 17 17 TRP C C 177.0056 . 1 162 17 17 TRP CA C 59.2224 . 1 163 17 17 TRP CB C 30.5309 . 1 164 17 17 TRP CD1 C 127.8790 . 1 165 17 17 TRP CE3 C 120.5690 . 1 166 17 17 TRP CH2 C 123.9700 . 1 167 17 17 TRP CZ2 C 113.5080 . 1 168 17 17 TRP CZ3 C 122.0380 . 1 169 17 17 TRP N N 121.4823 . 1 170 17 17 TRP NE1 N 129.4671 . 1 171 18 18 LYS H H 8.9427 . 1 172 18 18 LYS HA H 5.4068 . 1 173 18 18 LYS HB2 H 1.7414 . 2 174 18 18 LYS HB3 H 1.7414 . 2 175 18 18 LYS HD2 H 1.3800 . 2 176 18 18 LYS HD3 H 1.4990 . 2 177 18 18 LYS HE2 H 2.8426 . 2 178 18 18 LYS HE3 H 2.8426 . 2 179 18 18 LYS HG2 H 1.3835 . 2 180 18 18 LYS HG3 H 1.3835 . 2 181 18 18 LYS C C 174.4826 . 1 182 18 18 LYS CA C 54.4510 . 1 183 18 18 LYS CB C 38.3082 . 1 184 18 18 LYS CD C 29.4280 . 1 185 18 18 LYS CE C 42.4894 . 1 186 18 18 LYS CG C 25.3184 . 1 187 18 18 LYS N N 120.5201 . 1 188 19 19 LYS H H 9.2577 . 1 189 19 19 LYS HA H 5.2909 . 1 190 19 19 LYS HB2 H 1.4110 . 2 191 19 19 LYS HB3 H 1.5050 . 2 192 19 19 LYS HD2 H 1.4660 . 2 193 19 19 LYS HD3 H 1.4660 . 2 194 19 19 LYS HE2 H 2.6730 . 2 195 19 19 LYS HE3 H 2.7820 . 2 196 19 19 LYS HG2 H 0.8190 . 2 197 19 19 LYS HG3 H 1.0160 . 2 198 19 19 LYS C C 174.8716 . 1 199 19 19 LYS CA C 54.6157 . 1 200 19 19 LYS CB C 36.6172 . 1 201 19 19 LYS CD C 29.1269 . 1 202 19 19 LYS CE C 41.9298 . 1 203 19 19 LYS CG C 23.9218 . 1 204 19 19 LYS N N 121.3108 . 1 205 20 20 GLU H H 9.3130 . 1 206 20 20 GLU HA H 4.7539 . 1 207 20 20 GLU HB2 H 1.9509 . 2 208 20 20 GLU HB3 H 2.2230 . 2 209 20 20 GLU C C 173.1160 . 1 210 20 20 GLU CA C 55.7818 . 1 211 20 20 GLU CB C 36.1539 . 1 212 20 20 GLU CG C 30.3733 . 1 213 20 20 GLU N N 125.0618 . 1 214 21 21 GLU H H 8.5788 . 1 215 21 21 GLU HA H 5.1723 . 1 216 21 21 GLU HB2 H 1.8287 . 2 217 21 21 GLU HB3 H 1.9443 . 2 218 21 21 GLU HG2 H 2.0530 . 2 219 21 21 GLU HG3 H 2.0530 . 2 220 21 21 GLU C C 175.3860 . 1 221 21 21 GLU CA C 54.7848 . 1 222 21 21 GLU CB C 31.8951 . 1 223 21 21 GLU CG C 36.6867 . 1 224 21 21 GLU N N 125.0818 . 1 225 22 22 VAL H H 9.1994 . 1 226 22 22 VAL HA H 4.4413 . 1 227 22 22 VAL HB H 2.2074 . 1 228 22 22 VAL HG1 H 1.0590 . 2 229 22 22 VAL HG2 H 1.0770 . 2 230 22 22 VAL C C 175.9437 . 1 231 22 22 VAL CA C 61.6693 . 1 232 22 22 VAL CB C 34.9312 . 1 233 22 22 VAL CG1 C 21.8280 . 2 234 22 22 VAL CG2 C 21.1640 . 2 235 22 22 VAL N N 127.3399 . 1 236 23 23 ILE H H 8.9298 . 1 237 23 23 ILE HA H 4.4286 . 1 238 23 23 ILE HB H 1.8066 . 1 239 23 23 ILE HD1 H 0.8346 . 1 240 23 23 ILE HG12 H 1.2385 . 2 241 23 23 ILE HG13 H 1.5280 . 2 242 23 23 ILE HG2 H 0.9268 . 1 243 23 23 ILE C C 176.3298 . 1 244 23 23 ILE CA C 60.6096 . 1 245 23 23 ILE CB C 38.1503 . 1 246 23 23 ILE CD1 C 12.3974 . 1 247 23 23 ILE CG1 C 28.1744 . 1 248 23 23 ILE CG2 C 17.4192 . 1 249 23 23 ILE N N 130.9782 . 1 250 24 24 ARG H H 9.3375 . 1 251 24 24 ARG HA H 4.6317 . 1 252 24 24 ARG HB2 H 1.8134 . 2 253 24 24 ARG HB3 H 1.8134 . 2 254 24 24 ARG HD2 H 2.9650 . 2 255 24 24 ARG HD3 H 3.0570 . 2 256 24 24 ARG HE H 9.713 . 1 257 24 24 ARG HG2 H 1.9890 . 2 258 24 24 ARG HG3 H 1.9890 . 2 259 24 24 ARG HH11 H 7.592 . 2 260 24 24 ARG HH12 H 7.801 . 2 261 24 24 ARG C C 179.1888 . 1 262 24 24 ARG CA C 58.1981 . 1 263 24 24 ARG CB C 30.8974 . 1 264 24 24 ARG CD C 44.5160 . 1 265 24 24 ARG CG C 27.5344 . 1 266 24 24 ARG N N 128.1281 . 1 267 24 24 ARG NE N 85.286 . 1 268 24 24 ARG NH1 N 68.976 . 2 269 25 25 LYS H H 9.0508 . 1 270 25 25 LYS HA H 4.3908 . 1 271 25 25 LYS HB2 H 1.9686 . 2 272 25 25 LYS HB3 H 1.9686 . 2 273 25 25 LYS HD2 H 1.7597 . 2 274 25 25 LYS HD3 H 1.7597 . 2 275 25 25 LYS HE2 H 3.1092 . 2 276 25 25 LYS HE3 H 3.1092 . 2 277 25 25 LYS HG2 H 1.5902 . 2 278 25 25 LYS HG3 H 1.6564 . 2 279 25 25 LYS C C 176.5213 . 1 280 25 25 LYS CA C 57.5786 . 1 281 25 25 LYS CB C 34.5198 . 1 282 25 25 LYS CD C 28.8823 . 1 283 25 25 LYS CE C 42.0994 . 1 284 25 25 LYS CG C 25.0093 . 1 285 25 25 LYS N N 124.4297 . 1 286 26 26 SER H H 8.4463 . 1 287 26 26 SER HA H 4.8237 . 1 288 26 26 SER HB2 H 3.8724 . 2 289 26 26 SER HB3 H 3.8724 . 2 290 26 26 SER C C 171.5324 . 1 291 26 26 SER CA C 57.7034 . 1 292 26 26 SER CB C 66.2112 . 1 293 26 26 SER N N 116.3606 . 1 294 27 27 GLY H H 8.0984 . 1 295 27 27 GLY HA2 H 3.8535 . 2 296 27 27 GLY HA3 H 4.5307 . 2 297 27 27 GLY C C 176.0384 . 1 298 27 27 GLY CA C 44.0777 . 1 299 27 27 GLY N N 102.3906 . 1 300 28 28 LEU H H 9.0408 . 1 301 28 28 LEU HA H 4.1581 . 1 302 28 28 LEU HB2 H 1.8755 . 2 303 28 28 LEU HB3 H 1.6899 . 2 304 28 28 LEU HD1 H 1.0540 . 2 305 28 28 LEU HD2 H 0.9756 . 2 306 28 28 LEU HG H 1.8490 . 1 307 28 28 LEU C C 179.3396 . 1 308 28 28 LEU CA C 57.7085 . 1 309 28 28 LEU CB C 41.8538 . 1 310 28 28 LEU CD1 C 25.2386 . 2 311 28 28 LEU CD2 C 23.2852 . 2 312 28 28 LEU CG C 27.2680 . 1 313 28 28 LEU N N 122.5327 . 1 314 29 29 SER H H 8.4783 . 1 315 29 29 SER HA H 4.4689 . 1 316 29 29 SER HB2 H 3.9279 . 2 317 29 29 SER HB3 H 4.1974 . 2 318 29 29 SER C C 172.8618 . 1 319 29 29 SER CA C 57.4537 . 1 320 29 29 SER CB C 63.1548 . 1 321 29 29 SER N N 110.1565 . 1 322 30 30 ALA H H 6.9461 . 1 323 30 30 ALA HA H 3.5073 . 1 324 30 30 ALA HB H 1.1300 . 1 325 30 30 ALA C C 178.3110 . 1 326 30 30 ALA CA C 54.3781 . 1 327 30 30 ALA CB C 17.7455 . 1 328 30 30 ALA N N 123.8083 . 1 329 31 31 GLY H H 8.4835 . 1 330 31 31 GLY HA2 H 3.4808 . 2 331 31 31 GLY HA3 H 4.5416 . 2 332 31 31 GLY C C 174.8039 . 1 333 31 31 GLY CA C 45.0937 . 1 334 31 31 GLY N N 111.3398 . 1 335 32 32 LYS H H 8.1092 . 1 336 32 32 LYS HA H 4.4481 . 1 337 32 32 LYS HB2 H 1.9564 . 2 338 32 32 LYS HB3 H 1.9564 . 2 339 32 32 LYS HD2 H 1.5762 . 2 340 32 32 LYS HD3 H 1.7037 . 2 341 32 32 LYS HE2 H 2.9910 . 2 342 32 32 LYS HE3 H 2.9910 . 2 343 32 32 LYS HG2 H 1.4590 . 2 344 32 32 LYS HG3 H 1.6090 . 2 345 32 32 LYS C C 174.6413 . 1 346 32 32 LYS CA C 57.0191 . 1 347 32 32 LYS CB C 33.9340 . 1 348 32 32 LYS CD C 30.3512 . 1 349 32 32 LYS CE C 42.1129 . 1 350 32 32 LYS CG C 25.5769 . 1 351 32 32 LYS N N 122.8217 . 1 352 33 33 SER H H 8.6508 . 1 353 33 33 SER HA H 5.4101 . 1 354 33 33 SER HB2 H 3.7085 . 2 355 33 33 SER HB3 H 3.7085 . 2 356 33 33 SER C C 173.7571 . 1 357 33 33 SER CA C 57.0187 . 1 358 33 33 SER CB C 65.7954 . 1 359 33 33 SER N N 117.1640 . 1 360 34 34 ASP H H 8.7491 . 1 361 34 34 ASP HA H 5.0150 . 1 362 34 34 ASP HB2 H 1.9784 . 2 363 34 34 ASP HB3 H 2.3530 . 2 364 34 34 ASP C C 173.3396 . 1 365 34 34 ASP CA C 53.4873 . 1 366 34 34 ASP CB C 45.1133 . 1 367 34 34 ASP N N 122.6696 . 1 368 35 35 VAL H H 8.2008 . 1 369 35 35 VAL HA H 4.4760 . 1 370 35 35 VAL HB H 1.8695 . 1 371 35 35 VAL HG1 H 0.5403 . 2 372 35 35 VAL HG2 H 0.9203 . 2 373 35 35 VAL C C 173.5323 . 1 374 35 35 VAL CA C 61.6196 . 1 375 35 35 VAL CB C 33.4102 . 1 376 35 35 VAL CG1 C 22.0554 . 2 377 35 35 VAL CG2 C 22.0833 . 2 378 35 35 VAL N N 121.6379 . 1 379 36 36 TYR H H 8.6579 . 1 380 36 36 TYR HA H 5.4802 . 1 381 36 36 TYR HB2 H 2.5854 . 2 382 36 36 TYR HB3 H 2.5854 . 2 383 36 36 TYR HD1 H 7.0540 . 3 384 36 36 TYR HD2 H 7.0540 . 3 385 36 36 TYR HE1 H 6.7380 . 3 386 36 36 TYR HE2 H 6.7380 . 3 387 36 36 TYR C C 174.0382 . 1 388 36 36 TYR CA C 54.8847 . 1 389 36 36 TYR CB C 43.4123 . 1 390 36 36 TYR CD1 C 133.3360 . 3 391 36 36 TYR CD2 C 133.3360 . 3 392 36 36 TYR CE1 C 117.3600 . 3 393 36 36 TYR CE2 C 117.3600 . 3 394 36 36 TYR N N 122.7413 . 1 395 37 37 TYR H H 8.5453 . 1 396 37 37 TYR HA H 5.6322 . 1 397 37 37 TYR HB2 H 3.2891 . 2 398 37 37 TYR HB3 H 2.8448 . 2 399 37 37 TYR HD1 H 6.8500 . 3 400 37 37 TYR HD2 H 6.8500 . 3 401 37 37 TYR HE1 H 6.0260 . 3 402 37 37 TYR HE2 H 6.0260 . 3 403 37 37 TYR C C 174.9384 . 1 404 37 37 TYR CA C 56.8884 . 1 405 37 37 TYR CB C 43.6177 . 1 406 37 37 TYR CD1 C 132.7440 . 3 407 37 37 TYR CD2 C 132.7440 . 3 408 37 37 TYR CE1 C 117.5560 . 3 409 37 37 TYR CE2 C 117.5560 . 3 410 37 37 TYR N N 116.6229 . 1 411 38 38 PHE H H 9.5843 . 1 412 38 38 PHE HA H 5.7325 . 1 413 38 38 PHE HB2 H 2.6159 . 2 414 38 38 PHE HB3 H 2.7419 . 2 415 38 38 PHE HD1 H 6.8700 . 3 416 38 38 PHE HD2 H 6.8700 . 3 417 38 38 PHE HE1 H 7.2660 . 3 418 38 38 PHE HE2 H 7.2600 . 3 419 38 38 PHE C C 175.3126 . 1 420 38 38 PHE CA C 55.7915 . 1 421 38 38 PHE CB C 42.4821 . 1 422 38 38 PHE CD1 C 131.2000 . 3 423 38 38 PHE CD2 C 131.200 . 3 424 38 38 PHE CE1 C 131.2000 . 3 425 38 38 PHE CE2 C 131.200 . 3 426 38 38 PHE N N 118.6463 . 1 427 39 39 SER H H 8.9930 . 1 428 39 39 SER HA H 2.0050 . 1 429 39 39 SER HB2 H 3.3050 . 2 430 39 39 SER HB3 H 3.8290 . 2 431 39 39 SER CA C 55.5616 . 1 432 39 39 SER CB C 62.8246 . 1 433 39 39 SER N N 119.1746 . 1 434 40 40 PRO HA H 4.1852 . 1 435 40 40 PRO HB2 H 1.9150 . 2 436 40 40 PRO HB3 H 2.3950 . 2 437 40 40 PRO HD2 H 1.6337 . 2 438 40 40 PRO HD3 H 3.2323 . 2 439 40 40 PRO HG2 H 1.7490 . 2 440 40 40 PRO HG3 H 2.1100 . 2 441 40 40 PRO CA C 64.9080 . 1 442 40 40 PRO CB C 31.6306 . 1 443 40 40 PRO CD C 49.0928 . 1 444 40 40 PRO CG C 27.8802 . 1 445 41 41 SER HA H 4.4809 . 1 446 41 41 SER HB2 H 4.1044 . 2 447 41 41 SER HB3 H 3.8302 . 2 448 41 41 SER C C 174.9452 . 1 449 41 41 SER CA C 57.8085 . 1 450 41 41 SER CB C 63.5785 . 1 451 42 42 GLY H H 8.3484 . 1 452 42 42 GLY HA2 H 4.3022 . 2 453 42 42 GLY HA3 H 3.5842 . 2 454 42 42 GLY C C 174.0215 . 1 455 42 42 GLY CA C 45.4679 . 1 456 42 42 GLY N N 111.8216 . 1 457 43 43 LYS H H 7.4482 . 1 458 43 43 LYS HA H 4.1425 . 1 459 43 43 LYS HB2 H 1.5254 . 2 460 43 43 LYS HB3 H 1.5254 . 2 461 43 43 LYS HD2 H 1.4450 . 2 462 43 43 LYS HD3 H 1.4450 . 2 463 43 43 LYS HE2 H 2.7920 . 2 464 43 43 LYS HE3 H 2.7920 . 2 465 43 43 LYS HG2 H 0.9180 . 2 466 43 43 LYS HG3 H 1.2370 . 2 467 43 43 LYS C C 174.1799 . 1 468 43 43 LYS CA C 56.3303 . 1 469 43 43 LYS CB C 32.8206 . 1 470 43 43 LYS CD C 28.8047 . 1 471 43 43 LYS CE C 42.0980 . 1 472 43 43 LYS CG C 24.8024 . 1 473 43 43 LYS N N 122.0059 . 1 474 44 44 LYS H H 8.0948 . 1 475 44 44 LYS HA H 4.5188 . 1 476 44 44 LYS HB2 H 1.5524 . 2 477 44 44 LYS HB3 H 1.5524 . 2 478 44 44 LYS HD2 H 1.3055 . 2 479 44 44 LYS HD3 H 1.3055 . 2 480 44 44 LYS HE2 H 2.1607 . 2 481 44 44 LYS HE3 H 2.2825 . 2 482 44 44 LYS HG2 H 0.5370 . 2 483 44 44 LYS HG3 H 0.7370 . 2 484 44 44 LYS C C 175.7774 . 1 485 44 44 LYS CA C 55.7788 . 1 486 44 44 LYS CB C 35.3262 . 1 487 44 44 LYS CD C 29.6233 . 1 488 44 44 LYS CE C 41.5342 . 1 489 44 44 LYS CG C 24.9098 . 1 490 44 44 LYS N N 125.2472 . 1 491 45 45 PHE H H 9.6857 . 1 492 45 45 PHE HA H 4.7242 . 1 493 45 45 PHE HB2 H 3.0680 . 2 494 45 45 PHE HB3 H 3.1670 . 2 495 45 45 PHE HD1 H 7.0290 . 3 496 45 45 PHE HD2 H 7.0290 . 3 497 45 45 PHE HE1 H 7.2260 . 3 498 45 45 PHE HE2 H 7.2260 . 3 499 45 45 PHE HZ H 5.9450 . 1 500 45 45 PHE C C 176.5061 . 1 501 45 45 PHE CA C 57.8448 . 1 502 45 45 PHE CB C 43.1852 . 1 503 45 45 PHE CD1 C 131.3150 . 3 504 45 45 PHE CD2 C 131.3150 . 3 505 45 45 PHE CE1 C 131.7330 . 3 506 45 45 PHE CE2 C 131.7330 . 3 507 45 45 PHE CZ C 129.2910 . 1 508 45 45 PHE N N 124.7352 . 1 509 46 46 ARG H H 9.3215 . 1 510 46 46 ARG HA H 5.3540 . 1 511 46 46 ARG HB2 H 2.0532 . 2 512 46 46 ARG HB3 H 2.2664 . 2 513 46 46 ARG HD2 H 3.2740 . 2 514 46 46 ARG HD3 H 3.4520 . 2 515 46 46 ARG HE H 6.863 . 1 516 46 46 ARG HG2 H 1.6930 . 2 517 46 46 ARG HG3 H 1.8540 . 2 518 46 46 ARG C C 175.1444 . 1 519 46 46 ARG CA C 55.1910 . 1 520 46 46 ARG CB C 34.0111 . 1 521 46 46 ARG CD C 44.7620 . 1 522 46 46 ARG CG C 26.3459 . 1 523 46 46 ARG N N 116.3891 . 1 524 46 46 ARG NE N 81.078 . 1 525 47 47 SER H H 7.8393 . 1 526 47 47 SER HA H 3.9989 . 1 527 47 47 SER HB2 H 3.8710 . 2 528 47 47 SER HB3 H 4.2470 . 2 529 47 47 SER C C 172.6815 . 1 530 47 47 SER CA C 56.7343 . 1 531 47 47 SER CB C 66.5672 . 1 532 47 47 SER N N 113.5747 . 1 533 48 48 LYS H H 9.0790 . 1 534 48 48 LYS HA H 4.0865 . 1 535 48 48 LYS HB2 H 1.7610 . 2 536 48 48 LYS HB3 H 2.2740 . 2 537 48 48 LYS HD2 H 1.5230 . 2 538 48 48 LYS HD3 H 1.6140 . 2 539 48 48 LYS HE2 H 3.2220 . 2 540 48 48 LYS HE3 H 3.2220 . 2 541 48 48 LYS CA C 61.8010 . 1 542 48 48 LYS CB C 30.0158 . 1 543 48 48 LYS CD C 26.9994 . 1 544 48 48 LYS CE C 43.2759 . 1 545 48 48 LYS CG C 23.3766 . 1 546 48 48 LYS N N 123.0457 . 1 547 49 49 PRO HA H 4.3790 . 1 548 49 49 PRO HB2 H 1.9098 . 2 549 49 49 PRO HB3 H 2.3793 . 2 550 49 49 PRO HD2 H 3.8920 . 2 551 49 49 PRO HD3 H 4.1090 . 2 552 49 49 PRO HG2 H 2.0190 . 2 553 49 49 PRO HG3 H 2.1390 . 2 554 49 49 PRO C C 179.6504 . 1 555 49 49 PRO CA C 66.0627 . 1 556 49 49 PRO CB C 31.4395 . 1 557 49 49 PRO CD C 50.1369 . 1 558 49 49 PRO CG C 28.8263 . 1 559 50 50 GLN H H 7.4779 . 1 560 50 50 GLN HA H 4.1520 . 1 561 50 50 GLN HB2 H 2.4147 . 2 562 50 50 GLN HB3 H 2.5688 . 2 563 50 50 GLN HE21 H 7.1240 . 2 564 50 50 GLN HE22 H 7.7860 . 2 565 50 50 GLN HG2 H 2.6083 . 2 566 50 50 GLN HG3 H 2.8967 . 2 567 50 50 GLN C C 179.6719 . 1 568 50 50 GLN CA C 59.2963 . 1 569 50 50 GLN CB C 29.3055 . 1 570 50 50 GLN CG C 34.0581 . 1 571 50 50 GLN N N 116.0283 . 1 572 50 50 GLN NE2 N 112.8300 . 1 573 51 51 LEU H H 8.0646 . 1 574 51 51 LEU HA H 3.7569 . 1 575 51 51 LEU HB2 H 1.6351 . 2 576 51 51 LEU HB3 H 1.6351 . 2 577 51 51 LEU HD1 H 0.1595 . 2 578 51 51 LEU HD2 H 0.1595 . 2 579 51 51 LEU HG H 0.1590 . 1 580 51 51 LEU C C 177.9862 . 1 581 51 51 LEU CA C 58.1280 . 1 582 51 51 LEU CB C 43.4789 . 1 583 51 51 LEU CD1 C 25.6418 . 2 584 51 51 LEU CD2 C 25.6418 . 2 585 51 51 LEU CG C 31.3163 . 1 586 51 51 LEU N N 121.9507 . 1 587 52 52 ALA H H 9.0150 . 1 588 52 52 ALA HA H 4.0000 . 1 589 52 52 ALA HB H 1.4112 . 1 590 52 52 ALA C C 181.4775 . 1 591 52 52 ALA CA C 54.7581 . 1 592 52 52 ALA CB C 18.3023 . 1 593 52 52 ALA N N 120.9388 . 1 594 53 53 ARG H H 8.0105 . 1 595 53 53 ARG HA H 4.0846 . 1 596 53 53 ARG HB2 H 2.0186 . 2 597 53 53 ARG HB3 H 2.0186 . 2 598 53 53 ARG HD2 H 3.2620 . 2 599 53 53 ARG HD3 H 3.3593 . 2 600 53 53 ARG HG2 H 1.7230 . 2 601 53 53 ARG HG3 H 1.9290 . 2 602 53 53 ARG C C 177.8493 . 1 603 53 53 ARG CA C 59.0192 . 1 604 53 53 ARG CB C 30.6200 . 1 605 53 53 ARG CD C 43.8290 . 1 606 53 53 ARG CG C 28.1832 . 1 607 53 53 ARG N N 117.6261 . 1 608 54 54 TYR H H 7.5080 . 1 609 54 54 TYR HA H 4.4056 . 1 610 54 54 TYR HB2 H 3.4267 . 2 611 54 54 TYR HB3 H 2.8874 . 2 612 54 54 TYR HD1 H 7.2400 . 3 613 54 54 TYR HD2 H 7.2400 . 3 614 54 54 TYR HE1 H 7.1160 . 3 615 54 54 TYR HE2 H 7.1160 . 3 616 54 54 TYR C C 177.6223 . 1 617 54 54 TYR CA C 60.9080 . 1 618 54 54 TYR CB C 40.5899 . 1 619 54 54 TYR CD1 C 133.6690 . 3 620 54 54 TYR CD2 C 133.6690 . 3 621 54 54 TYR CE1 C 118.2920 . 3 622 54 54 TYR CE2 C 118.2920 . 3 623 54 54 TYR N N 119.0165 . 1 624 55 55 LEU H H 8.4174 . 1 625 55 55 LEU HA H 4.0509 . 1 626 55 55 LEU HB2 H 1.1934 . 2 627 55 55 LEU HB3 H 1.7096 . 2 628 55 55 LEU HD1 H 0.1345 . 2 629 55 55 LEU HD2 H 0.7904 . 2 630 55 55 LEU HG H 1.5217 . 1 631 55 55 LEU C C 178.9429 . 1 632 55 55 LEU CA C 56.1902 . 1 633 55 55 LEU CB C 43.0109 . 1 634 55 55 LEU CD1 C 25.6915 . 2 635 55 55 LEU CD2 C 23.2725 . 2 636 55 55 LEU CG C 27.4323 . 1 637 55 55 LEU N N 117.8374 . 1 638 56 56 GLY H H 7.9042 . 1 639 56 56 GLY HA2 H 3.9730 . 2 640 56 56 GLY HA3 H 3.7933 . 2 641 56 56 GLY C C 174.1731 . 1 642 56 56 GLY CA C 46.1359 . 1 643 56 56 GLY N N 107.2516 . 1 644 57 57 ASN H H 8.4611 . 1 645 57 57 ASN HA H 4.5749 . 1 646 57 57 ASN HB2 H 2.8436 . 2 647 57 57 ASN HB3 H 2.8436 . 2 648 57 57 ASN HD21 H 6.8810 . 2 649 57 57 ASN HD22 H 7.5700 . 2 650 57 57 ASN C C 175.9947 . 1 651 57 57 ASN CA C 53.7030 . 1 652 57 57 ASN CB C 38.1552 . 1 653 57 57 ASN N N 118.5345 . 1 654 57 57 ASN ND2 N 111.7840 . 1 655 58 58 ALA H H 7.9222 . 1 656 58 58 ALA HA H 4.1509 . 1 657 58 58 ALA HB H 1.4429 . 1 658 58 58 ALA C C 177.5053 . 1 659 58 58 ALA CA C 54.1340 . 1 660 58 58 ALA CB C 19.5328 . 1 661 58 58 ALA N N 121.0713 . 1 662 59 59 VAL H H 7.0724 . 1 663 59 59 VAL HA H 4.0846 . 1 664 59 59 VAL HB H 1.6688 . 1 665 59 59 VAL HG1 H 0.5697 . 2 666 59 59 VAL HG2 H 0.6613 . 2 667 59 59 VAL C C 173.2703 . 1 668 59 59 VAL CA C 60.3241 . 1 669 59 59 VAL CB C 34.7682 . 1 670 59 59 VAL CG1 C 21.1794 . 2 671 59 59 VAL CG2 C 21.0626 . 2 672 59 59 VAL N N 113.3685 . 1 673 60 60 ASP H H 8.3643 . 1 674 60 60 ASP HA H 4.6512 . 1 675 60 60 ASP HB2 H 2.5862 . 2 676 60 60 ASP HB3 H 2.8563 . 2 677 60 60 ASP C C 176.8837 . 1 678 60 60 ASP CA C 53.3058 . 1 679 60 60 ASP CB C 40.6260 . 1 680 60 60 ASP N N 124.0545 . 1 681 61 61 LEU H H 8.9402 . 1 682 61 61 LEU HA H 4.3825 . 1 683 61 61 LEU HB2 H 1.6587 . 2 684 61 61 LEU HB3 H 1.6587 . 2 685 61 61 LEU HD1 H 0.4655 . 2 686 61 61 LEU HD2 H 0.0280 . 2 687 61 61 LEU HG H 1.4230 . 1 688 61 61 LEU C C 178.6191 . 1 689 61 61 LEU CA C 53.8289 . 1 690 61 61 LEU CB C 41.2579 . 1 691 61 61 LEU CD1 C 25.9132 . 2 692 61 61 LEU CD2 C 22.3074 . 2 693 61 61 LEU CG C 26.0688 . 1 694 61 61 LEU N N 126.1569 . 1 695 62 62 SER H H 8.8129 . 1 696 62 62 SER HA H 4.3895 . 1 697 62 62 SER C C 176.3051 . 1 698 62 62 SER CA C 62.7680 . 1 699 62 62 SER N N 119.9649 . 1 700 63 63 CYS H H 8.4359 . 1 701 63 63 CYS HA H 4.6533 . 1 702 63 63 CYS HB2 H 2.8864 . 2 703 63 63 CYS HB3 H 3.2271 . 2 704 63 63 CYS C C 173.1695 . 1 705 63 63 CYS CA C 57.9799 . 1 706 63 63 CYS CB C 27.6981 . 1 707 63 63 CYS N N 117.4173 . 1 708 64 64 PHE H H 7.4779 . 1 709 64 64 PHE HA H 4.5870 . 1 710 64 64 PHE HB2 H 2.7000 . 2 711 64 64 PHE HB3 H 2.7000 . 2 712 64 64 PHE HD1 H 6.7440 . 3 713 64 64 PHE HD2 H 6.7440 . 3 714 64 64 PHE HE1 H 6.6700 . 3 715 64 64 PHE HE2 H 6.6700 . 3 716 64 64 PHE CA C 57.6343 . 1 717 64 64 PHE CB C 41.2197 . 1 718 64 64 PHE CD1 C 130.9710 . 3 719 64 64 PHE CD2 C 130.9710 . 3 720 64 64 PHE CE1 C 130.4550 . 3 721 64 64 PHE CE2 C 130.4550 . 3 722 64 64 PHE N N 122.4885 . 1 723 65 65 ASP C C 174.2092 . 1 724 65 65 ASP CA C 52.9385 . 1 725 66 66 PHE H H 8.9332 . 1 726 66 66 PHE HA H 3.7600 . 1 727 66 66 PHE HB2 H 3.0000 . 2 728 66 66 PHE HB3 H 3.4200 . 2 729 66 66 PHE HD1 H 7.1080 . 3 730 66 66 PHE HD2 H 7.0180 . 3 731 66 66 PHE C C 176.9260 . 1 732 66 66 PHE CA C 61.6588 . 1 733 66 66 PHE CB C 41.0960 . 1 734 66 66 PHE CD1 C 131.9340 . 3 735 66 66 PHE CD2 C 131.9340 . 3 736 66 66 PHE N N 128.3038 . 1 737 67 67 ARG H H 8.7570 . 1 738 67 67 ARG HA H 4.0590 . 1 739 67 67 ARG HB2 H 1.9930 . 2 740 67 67 ARG HB3 H 2.2600 . 2 741 67 67 ARG HD2 H 3.3013 . 2 742 67 67 ARG HD3 H 3.3013 . 2 743 67 67 ARG HE H 7.932 . 1 744 67 67 ARG HG2 H 1.7000 . 2 745 67 67 ARG HG3 H 1.7000 . 2 746 67 67 ARG HH11 H 6.806 . 2 747 67 67 ARG HH12 H 6.806 . 2 748 67 67 ARG CA C 59.2337 . 1 749 67 67 ARG CB C 29.7488 . 1 750 67 67 ARG CD C 42.6817 . 1 751 67 67 ARG CG C 27.2625 . 1 752 67 67 ARG N N 116.6870 . 1 753 67 67 ARG NE N 84.099 . 1 754 67 67 ARG NH1 N 70.847 . 2 755 68 68 THR HA H 4.2847 . 1 756 68 68 THR HB H 4.1500 . 1 757 68 68 THR HG2 H 1.1925 . 1 758 68 68 THR C C 176.8692 . 1 759 68 68 THR CA C 62.0618 . 1 760 68 68 THR CB C 70.8830 . 1 761 68 68 THR CG2 C 21.6738 . 1 762 69 69 GLY H H 8.4391 . 1 763 69 69 GLY HA2 H 3.7680 . 2 764 69 69 GLY HA3 H 3.8330 . 2 765 69 69 GLY CA C 47.3051 . 1 766 69 69 GLY N N 114.3324 . 1 767 70 70 LYS HA H 4.4613 . 1 768 70 70 LYS HB2 H 1.7222 . 2 769 70 70 LYS HB3 H 1.5646 . 2 770 70 70 LYS HD2 H 1.6350 . 2 771 70 70 LYS HD3 H 1.6350 . 2 772 70 70 LYS HE2 H 2.9880 . 2 773 70 70 LYS HE3 H 2.9880 . 2 774 70 70 LYS HG2 H 1.3117 . 2 775 70 70 LYS HG3 H 1.3117 . 2 776 70 70 LYS C C 175.5839 . 1 777 70 70 LYS CA C 54.6818 . 1 778 70 70 LYS CB C 35.2837 . 1 779 70 70 LYS CD C 29.2069 . 1 780 70 70 LYS CE C 42.1227 . 1 781 70 70 LYS CG C 24.8260 . 1 782 71 71 MET H H 8.4108 . 1 783 71 71 MET HA H 4.8399 . 1 784 71 71 MET HB2 H 2.0541 . 2 785 71 71 MET HB3 H 2.0541 . 2 786 71 71 MET HE H 2.0330 . 1 787 71 71 MET HG2 H 2.6670 . 2 788 71 71 MET HG3 H 2.7650 . 2 789 71 71 MET C C 176.0514 . 1 790 71 71 MET CA C 54.3732 . 1 791 71 71 MET CB C 32.0970 . 1 792 71 71 MET CE C 17.4820 . 1 793 71 71 MET CG C 32.8785 . 1 794 71 71 MET N N 119.1536 . 1 795 72 72 MET H H 8.4081 . 1 796 72 72 MET HA H 4.2710 . 1 797 72 72 MET HB2 H 1.9275 . 2 798 72 72 MET HB3 H 2.1035 . 2 799 72 72 MET HE H 2.0300 . 1 800 72 72 MET HG2 H 2.4437 . 2 801 72 72 MET HG3 H 2.4930 . 2 802 72 72 MET CA C 56.9619 . 1 803 72 72 MET CB C 33.9358 . 1 804 72 72 MET CE C 16.8980 . 1 805 72 72 MET CG C 32.6476 . 1 806 72 72 MET N N 128.7371 . 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $PIPP stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D C(CO)NH' '3D CCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $reference _Mol_system_component_name DNA-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 1 103 4 DA H2 H 7.826 . 1 2 103 4 DA H2' H 2.887 . 2 3 103 4 DA H2'' H 2.555 . 2 4 103 4 DA H8 H 7.883 . 1 5 103 4 DA H62 H 6.472 . 2 6 104 5 DT H1' H 5.913 . 1 7 104 5 DT H2' H 2.054 . 2 8 104 5 DT H2'' H 2.536 . 2 9 104 5 DT H3 H 13.984 . 1 10 104 5 DT H5' H 4.196 . 2 11 104 5 DT H5'' H 4.196 . 2 12 104 5 DT H6 H 7.264 . 1 13 104 5 DT H71 H 1.206 . 1 14 104 5 DT H72 H 1.206 . 1 15 104 5 DT H73 H 1.206 . 1 16 105 6 5CM H5A1 H 1.585 . 1 17 105 6 5CM H5A2 H 1.585 . 1 18 105 6 5CM H5A3 H 1.585 . 1 19 105 6 5CM H6 H 7.208 . 1 20 105 6 5CM H2' H 2.090 . 2 21 105 6 5CM H2'' H 2.602 . 2 22 105 6 5CM HN41 H 6.759 . 2 23 105 6 5CM HN42 H 9.212 . 2 24 106 7 DG H1 H 13.024 . 1 25 106 7 DG H8 H 7.820 . 1 26 107 8 DG H1 H 12.694 . 1 27 107 8 DG H2' H 2.612 . 2 28 107 8 DG H2'' H 2.531 . 2 29 108 9 DC H2' H 2.528 . 2 30 108 9 DC H2'' H 2.226 . 2 31 108 9 DC H5 H 5.425 . 1 32 108 9 DC H6 H 7.562 . 1 33 108 9 DC H41 H 7.888 . 2 34 108 9 DC H42 H 6.456 . 2 35 109 10 THY H6 H 7.542 . 1 36 109 10 THY H71 H 1.755 . 1 37 109 10 THY H72 H 1.755 . 1 38 109 10 THY H73 H 1.755 . 1 39 109 10 THY H3 H 13.883 . 1 40 109 10 THY H1' H 6.152 . 1 41 109 10 THY H2' H 2.226 . 2 42 109 10 THY H2'' H 2.528 . 2 43 109 10 THY H3' H 4.888 . 1 44 110 11 DC H2' H 2.287 . 2 45 110 11 DC H2'' H 2.623 . 2 46 110 11 DC H5 H 5.889 . 1 47 110 11 DC H5' H 4.181 . 2 48 110 11 DC H5'' H 4.054 . 2 49 110 11 DC H6 H 7.692 . 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $PIPP stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D C(CO)NH' '3D CCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $reference _Mol_system_component_name DNA-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 1 111 1 DG H1' H 5.966 . 1 2 112 2 DA H1' H 5.565 . 1 3 112 2 DA H2 H 7.875 . 1 4 112 2 DA H2' H 2.790 . 2 5 112 2 DA H2'' H 2.459 . 2 6 112 2 DA H8 H 8.228 . 1 7 113 3 DG H1 H 12.901 . 1 8 113 3 DG H1' H 5.938 . 1 9 113 3 DG H2' H 2.457 . 1 10 113 3 DG H5' H 3.66 . 1 11 113 3 DG H8 H 7.844 . 1 12 114 4 DC H1' H 5.428 . 1 13 114 4 DC H2' H 2.772 . 2 14 114 4 DC H2'' H 2.478 . 2 15 114 4 DC H3' H 4.792 . 1 16 114 4 DC H5 H 5.412 . 1 17 114 4 DC H5' H 4.094 . 2 18 114 4 DC H5'' H 4.094 . 2 19 114 4 DC H6 H 7.367 . 1 20 114 4 DC H41 H 6.957 . 2 21 114 4 DC H42 H 8.171 . 2 22 115 5 5CM H5A1 H 1.637 . 1 23 115 5 5CM H5A2 H 1.637 . 1 24 115 5 5CM H5A3 H 1.637 . 1 25 115 5 5CM H6 H 7.382 . 1 26 115 5 5CM H1' H 5.586 . 1 27 115 5 5CM H2' H 2.342 . 2 28 115 5 5CM H2'' H 2.611 . 2 29 115 5 5CM H3' H 4.860 . 1 30 115 5 5CM H5' H 4.094 . 2 31 115 5 5CM H5'' H 4.094 . 2 32 115 5 5CM H41 H 6.814 . 2 33 115 5 5CM H42 H 8.686 . 2 34 116 6 DG H1 H 12.681 . 1 35 116 6 DG H1' H 5.830 . 1 36 116 6 DG H2' H 2.464 . 2 37 116 6 DG H2'' H 2.668 . 2 38 116 6 DG H8 H 7.855 . 1 39 117 7 DA H1' H 6.229 . 1 40 117 7 DA H2 H 7.897 . 1 41 117 7 DA H2' H 2.625 . 2 42 117 7 DA H2'' H 2.928 . 2 43 117 7 DA H3' H 5.056 . 1 44 117 7 DA H8 H 8.255 . 1 45 117 7 DA H62 H 7.902 . 2 46 118 9 THY H6 H 7.248 . 1 47 118 9 THY H71 H 1.248 . 1 48 118 9 THY H72 H 1.248 . 1 49 118 9 THY H73 H 1.248 . 1 50 118 9 THY H3 H 13.445 . 1 51 118 9 THY H2' H 2.115 . 2 52 118 9 THY H2'' H 2.468 . 2 stop_ save_