data_30336 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR and Restrained Molecular Dynamics Determination of the Structure of an Aza-Benzimidazole Derivative Complex with the DNA Minor Groove of an -AAGATA Sequence ; _BMRB_accession_number 30336 _BMRB_flat_file_name bmr30336.str _Entry_type original _Submission_date 2017-08-25 _Accession_date 2017-08-25 _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 Harika N. K. . 2 Germann M. W. . 3 Wilson W. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-01-25 original BMRB . stop_ _Original_release_date 2017-08-29 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR and Restrained Molecular Dynamics Determination of the Structure of an Aza-Benzimidazole Derivative Complex with the DNA Minor Groove of an -AAGATA Sequence ; _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 Harika N. K. . 2 Markus M. W. . 3 Wilson W. D. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "DNA (5'-D(*CP*CP*AP*AP*GP*AP*TP*AP*G)-3'), DNA (5'-D(*CP*TP*AP*TP*CP*TP*TP*GP*G)-3')" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 entity_3 $entity_BVV stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common entity_1 _Molecular_mass 2748.838 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 9 _Mol_residue_sequence ; CCAAGATAG ; loop_ _Residue_seq_code _Residue_label 1 DC 2 DC 3 DA 4 DA 5 DG 6 DA 7 DT 8 DA 9 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common entity_2 _Molecular_mass 2721.796 _Mol_thiol_state 'not present' _Details . _Residue_count 9 _Mol_residue_sequence ; CTATCTTGG ; loop_ _Residue_seq_code _Residue_label 1 DC 2 DT 3 DA 4 DT 5 DC 6 DT 7 DT 8 DG 9 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_BVV _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_BVV (amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium)" _BMRB_code BVV _PDB_code BVV _Molecular_mass 387.438 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N1 N1 N . 0 . ? N2 N2 N . 1 . ? N3 N3 N . 0 . ? O1 O1 O . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? N5 N5 N . 0 . ? C16 C16 C . 0 . ? C18 C18 C . 0 . ? C20 C20 C . 0 . ? C19 C19 C . 0 . ? C17 C17 C . 0 . ? C21 C21 C . 0 . ? N6 N6 N . 1 . ? N7 N7 N . 0 . ? N4 N4 N . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H6 H6 H . 0 . ? H5 H5 H . 0 . ? H8 H8 H . 0 . ? H10 H10 H . 0 . ? H9 H9 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H16 H16 H . 0 . ? H17 H17 H . 0 . ? H15 H15 H . 0 . ? H18 H18 H . 0 . ? H21 H21 H . 0 . ? H20 H20 H . 0 . ? H7 H7 H . 0 . ? H19 H19 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB N6 C21 ? ? SING N7 C21 ? ? SING C21 C20 ? ? DOUB C20 C19 ? ? SING C20 C18 ? ? SING C19 C17 ? ? DOUB C18 C16 ? ? DOUB C17 C15 ? ? SING C16 C15 ? ? SING C15 C14 ? ? SING C14 N5 ? ? DOUB C14 N4 ? ? SING N5 C12 ? ? SING N4 C13 ? ? DOUB C12 C13 ? ? SING C12 N3 ? ? SING C13 C11 ? ? DOUB N3 C9 ? ? DOUB C11 C10 ? ? SING C9 C10 ? ? SING C9 O1 ? ? SING C8 O1 ? ? SING C8 C7 ? ? DOUB C3 C7 ? ? SING C3 C4 ? ? SING C7 C2 ? ? DOUB C4 C5 ? ? DOUB C2 C1 ? ? DOUB N2 C6 ? ? SING C5 C1 ? ? SING C5 C6 ? ? SING C6 N1 ? ? SING C1 H1 ? ? SING C2 H2 ? ? SING C3 H3 ? ? SING C4 H4 ? ? SING N1 H6 ? ? SING N1 H5 ? ? SING N2 H8 ? ? SING C8 H10 ? ? SING C8 H9 ? ? SING C10 H11 ? ? SING C11 H12 ? ? SING N5 H13 ? ? SING C16 H14 ? ? SING C18 H16 ? ? SING C19 H17 ? ? SING C17 H15 ? ? SING N6 H18 ? ? SING N7 H21 ? ? SING N7 H20 ? ? SING N2 H7 ? ? SING N6 H19 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 . 32630 . . . . $entity_2 . 32630 . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.8 mM DNA hairpin, 10 mM Tris-d11 buffer, 10 mM sodium chloride, 0.14 mM EDTA, 0.4 mM DSS, 0.8 mM DB2277 molecule, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_BVV 0.8 mM 'natural abundance' $entity_1 0.8 mM 'natural abundance' $entity_2 0.8 mM 'natural abundance' DSS 0.4 mM 'natural abundance' EDTA 0.14 mM 'natural abundance' 'Tris-d11 buffer' 10 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_100MS_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY 100MS' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_100MS_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY 100MS' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_50MS_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY 50MS' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_50MS_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY 50MS' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_300MS_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY 300MS' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_150MS_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY 150MS' _Sample_label $sample_1 save_ save_1D_31P_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 31P' _Sample_label $sample_1 save_ save_1H,_31P-correlated_2D_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H, 31P-correlated 2D' _Sample_label $sample_1 save_ save_2D_1H-1H_ROESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 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' 10 . mM pH 6.3 . pH* pressure 1 . atm temperature 285 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 'phosphoric acid (85%)' P 31 phosphorus ppm 0.000 external direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY 100MS' '2D 1H-1H NOESY 50MS' '2D 1H-1H NOESY 300MS' '2D 1H-1H TOCSY' '2D 1H-1H NOESY 150MS' '1D 31P' '1H, 31P-correlated 2D' '2D 1H-1H ROESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 1 DC H1' H 5.948 0.005 1 2 1 1 DC H2' H 1.939 0.006 2 3 1 1 DC H2'' H 2.451 0.008 2 4 1 1 DC H3' H 4.626 0.004 1 5 1 1 DC H4' H 4.080 0.002 1 6 1 1 DC H5 H 5.921 0.000 1 7 1 1 DC H6 H 7.693 0.002 1 8 2 2 DC H1' H 5.702 0.002 1 9 2 2 DC H2' H 2.014 0.008 2 10 2 2 DC H2'' H 2.157 0.008 2 11 2 2 DC H3' H 4.780 0.013 1 12 2 2 DC H4' H 4.079 0.003 1 13 2 2 DC H5 H 5.714 0.010 1 14 2 2 DC H6 H 7.536 0.004 1 15 3 3 DA H1' H 5.791 0.009 1 16 3 3 DA H2 H 7.613 0.003 1 17 3 3 DA H2' H 2.816 0.004 2 18 3 3 DA H2'' H 2.889 0.004 2 19 3 3 DA H3' H 5.062 0.007 1 20 3 3 DA H4' H 4.412 0.002 1 21 3 3 DA H8 H 8.230 0.008 1 22 4 4 DA H1' H 6.106 0.007 1 23 4 4 DA H2 H 7.709 0.006 1 24 4 4 DA H2' H 2.724 0.003 2 25 4 4 DA H2'' H 2.836 0.005 2 26 4 4 DA H3' H 5.062 0.006 1 27 4 4 DA H4' H 4.514 0.001 1 28 4 4 DA H8 H 8.172 0.008 1 29 5 5 DG H1' H 5.170 0.007 1 30 5 5 DG H2' H 2.189 0.004 2 31 5 5 DG H2'' H 2.381 0.003 2 32 5 5 DG H3' H 4.679 0.007 1 33 5 5 DG H8 H 7.338 0.005 1 34 6 6 DA H1' H 5.661 0.005 1 35 6 6 DA H2 H 8.328 0.003 1 36 6 6 DA H2' H 2.007 0.005 2 37 6 6 DA H2'' H 2.039 0.010 2 38 6 6 DA H3' H 4.564 0.004 1 39 6 6 DA H4' H 3.991 0.000 1 40 6 6 DA H5' H 3.630 0.003 2 41 6 6 DA H5'' H 3.468 0.023 2 42 6 6 DA H8 H 7.628 0.004 1 43 7 7 DT H1' H 5.660 0.007 1 44 7 7 DT H2' H 1.959 0.007 2 45 7 7 DT H2'' H 2.618 0.003 2 46 7 7 DT H3' H 4.558 0.002 1 47 7 7 DT H4' H 3.683 0.000 1 48 7 7 DT H6 H 6.739 0.004 1 49 7 7 DT H71 H 0.919 0.003 1 50 7 7 DT H72 H 0.919 0.003 1 51 7 7 DT H73 H 0.919 0.003 1 52 8 8 DA H1' H 6.039 0.011 1 53 8 8 DA H2 H 7.565 0.000 1 54 8 8 DA H2' H 2.565 0.007 2 55 8 8 DA H2'' H 2.818 0.002 2 56 8 8 DA H3' H 5.028 0.006 1 57 8 8 DA H4' H 4.361 0.005 1 58 8 8 DA H8 H 8.005 0.002 1 59 9 9 DG H1' H 5.862 0.006 1 60 9 9 DG H2' H 2.128 0.017 2 61 9 9 DG H2'' H 2.434 0.008 2 62 9 9 DG H3' H 5.011 0.010 1 63 9 9 DG H4' H 4.429 0.000 1 64 9 9 DG H8 H 7.589 0.007 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY 100MS' '2D 1H-1H NOESY 50MS' '2D 1H-1H NOESY 300MS' '2D 1H-1H TOCSY' '2D 1H-1H NOESY 150MS' '1D 31P' '1H, 31P-correlated 2D' '2D 1H-1H ROESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 10 1 DC H1' H 5.844 0.006 1 2 10 1 DC H2' H 2.128 0.007 2 3 10 1 DC H2'' H 2.461 0.012 2 4 10 1 DC H3' H 4.797 0.003 1 5 10 1 DC H5 H 5.830 0.000 1 6 10 1 DC H6 H 7.691 0.003 1 7 11 2 DT H1' H 5.629 0.005 1 8 11 2 DT H2' H 2.219 0.010 2 9 11 2 DT H2'' H 2.545 0.001 2 10 11 2 DT H3' H 4.695 0.017 1 11 11 2 DT H6 H 7.499 0.003 1 12 11 2 DT H71 H 1.683 0.003 1 13 11 2 DT H72 H 1.683 0.003 1 14 11 2 DT H73 H 1.683 0.003 1 15 12 3 DA H1' H 6.462 0.003 1 16 12 3 DA H2 H 7.495 0.008 1 17 12 3 DA H2' H 2.795 0.001 2 18 12 3 DA H2'' H 3.075 0.000 2 19 12 3 DA H3' H 5.096 0.007 1 20 12 3 DA H4' H 4.500 0.008 1 21 12 3 DA H8 H 8.521 0.001 1 22 13 4 DT H1' H 5.763 0.009 1 23 13 4 DT H2' H 2.090 0.008 2 24 13 4 DT H2'' H 2.415 0.006 2 25 13 4 DT H3' H 4.829 0.003 1 26 13 4 DT H4' H 4.219 0.000 1 27 13 4 DT H6 H 7.147 0.004 1 28 13 4 DT H71 H 1.566 0.003 1 29 13 4 DT H72 H 1.566 0.003 1 30 13 4 DT H73 H 1.566 0.003 1 31 14 5 DC H1' H 5.301 0.006 1 32 14 5 DC H2' H 1.809 0.005 2 33 14 5 DC H2'' H 2.113 0.014 2 34 14 5 DC H3' H 4.530 0.003 1 35 14 5 DC H4' H 2.942 0.008 1 36 14 5 DC H5 H 5.491 0.004 1 37 14 5 DC H5' H 3.569 0.003 2 38 14 5 DC H5'' H 2.942 0.009 2 39 14 5 DC H6 H 7.447 0.005 1 40 15 6 DT H1' H 5.587 0.003 1 41 15 6 DT H2' H 1.799 0.002 2 42 15 6 DT H2'' H 2.267 0.003 2 43 15 6 DT H3' H 4.452 0.003 1 44 15 6 DT H4' H 3.984 0.006 1 45 15 6 DT H6 H 7.060 0.003 1 46 15 6 DT H71 H 1.438 0.003 1 47 15 6 DT H72 H 1.438 0.003 1 48 15 6 DT H73 H 1.438 0.003 1 49 16 7 DT H1' H 5.812 0.003 1 50 16 7 DT H2' H 1.795 0.007 2 51 16 7 DT H2'' H 2.260 0.011 2 52 16 7 DT H3' H 4.615 0.005 1 53 16 7 DT H4' H 3.975 0.000 1 54 16 7 DT H6 H 6.985 0.006 1 55 16 7 DT H71 H 1.551 0.006 1 56 16 7 DT H72 H 1.551 0.006 1 57 16 7 DT H73 H 1.551 0.006 1 58 17 8 DG H1' H 5.484 0.003 1 59 17 8 DG H2' H 2.643 0.004 2 60 17 8 DG H2'' H 2.672 0.006 2 61 17 8 DG H3' H 4.960 0.001 1 62 17 8 DG H8 H 7.866 0.007 1 63 18 9 DG H1' H 6.219 0.002 1 64 18 9 DG H2' H 2.374 0.005 2 65 18 9 DG H2'' H 2.560 0.006 2 66 18 9 DG H3' H 4.669 0.003 1 67 18 9 DG H4' H 4.265 0.004 1 68 18 9 DG H8 H 7.858 0.006 1 stop_ save_ save_assigned_chemical_shifts_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY 100MS' '2D 1H-1H NOESY 50MS' '2D 1H-1H NOESY 300MS' '2D 1H-1H TOCSY' '2D 1H-1H NOESY 150MS' '1D 31P' '1H, 31P-correlated 2D' '2D 1H-1H ROESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_3 _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 1 101 1 BVV H1 H 8.206 0.003 1 2 101 1 BVV H2 H 7.956 0.003 1 3 101 1 BVV H11 H 7.278 0.003 1 4 101 1 BVV H12 H 8.273 0.000 1 5 101 1 BVV H15 H 8.411 0.016 1 6 101 1 BVV H17 H 8.203 0.006 1 7 101 1 BVV H9 H 5.859 0.012 1 8 101 1 BVV H10 H 5.859 0.012 1 stop_ save_