data_18626 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the Self-Complementary 10 mer DNA Duplex 5'-GGATATATCC-3' in Complex with Netropsin ; _BMRB_accession_number 18626 _BMRB_flat_file_name bmr18626.str _Entry_type original _Submission_date 2012-07-31 _Accession_date 2012-07-31 _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 Rettig Michael . . 2 Germann Markus W. . 3 Wilson 'W. David' . . 4 Wang Shuo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 198 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-18 update BMRB 'update entry citation' 2013-01-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18626 'The free DNA without netropsin.' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Molecular basis for sequence-dependent induced DNA bending.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23355266 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rettig Michael . . 2 Germann Markus W. . 3 Wang Shuo . . 4 Wilson 'W. David' . . stop_ _Journal_abbreviation Chembiochem _Journal_name_full 'Chembiochem : a European journal of chemical biology' _Journal_volume 14 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 323 _Page_last 331 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "Self-Complementary 10 mer DNA Duplex 5'-GGATATATCC-3' in Complex with Netropsin" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA (5'-D(*GP*GP*AP*TP*AP*TP*AP*TP*CP*C)-3')_1' $DNA_10_mer 'DNA (5'-D(*GP*GP*AP*TP*AP*TP*AP*TP*CP*C)-3')_2' $DNA_10_mer NETROPSIN $entity_NT 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_DNA_10_mer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_10_mer _Molecular_mass 3044.042 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence GGATATATCC loop_ _Residue_seq_code _Residue_label 1 DG 2 DG 3 DA 4 DT 5 DA 6 DT 7 DA 8 DT 9 DC 10 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_NT _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common NETROPSIN _BMRB_code NT _PDB_code NT _Molecular_mass 430.464 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 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 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? H11 H11 H . 0 . ? H13 H13 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H143 H143 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H5 H5 H . 0 . ? H7 H7 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? HN01 HN01 H . 0 . ? HN02 HN02 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? HN3 HN3 H . 0 . ? HN4 HN4 H . 0 . ? HN6 HN6 H . 0 . ? HN8 HN8 H . 0 . ? HN9 HN9 H . 0 . ? N1 N1 N . 0 . ? N10 N10 N . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? N4 N4 N . 0 . ? N5 N5 N . 0 . ? N6 N6 N . 0 . ? N7 N7 N . 0 . ? N8 N8 N . 0 . ? N9 N9 N . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 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 C1 N1 ? ? SING C1 N2 ? ? SING C1 N3 ? ? SING N1 HN1 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C2 ? ? SING N3 HN3 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? DOUB C3 O1 ? ? SING C3 N4 ? ? SING N4 C4 ? ? SING N4 HN4 ? ? SING C4 C5 ? ? DOUB C4 C7 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 N5 ? ? SING C6 C9 ? ? SING N5 C8 ? ? SING N5 C7 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING C7 H7 ? ? DOUB C9 O2 ? ? SING C9 N6 ? ? SING N6 C10 ? ? SING N6 HN6 ? ? SING C10 C11 ? ? DOUB C10 C13 ? ? DOUB C11 C12 ? ? SING C11 H11 ? ? SING C12 N7 ? ? SING C12 C15 ? ? SING N7 C14 ? ? SING N7 C13 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C14 H143 ? ? SING C13 H13 ? ? DOUB C15 O3 ? ? SING C15 N8 ? ? SING N8 C16 ? ? SING N8 HN8 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C18 ? ? SING C17 H171 ? ? SING C17 H172 ? ? DOUB C18 N9 ? ? SING C18 N10 ? ? SING N9 HN9 ? ? SING N10 HN01 ? ? SING N10 HN02 ? ? 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 $DNA_10_mer . . . . . . 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 $DNA_10_mer 'chemical synthesis' . . . . . $entity_NT 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_10_mer 0.9 mM 'natural abundance' $entity_NT 0.9 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_1_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_10_mer 0.9 mM 'natural abundance' $entity_NT 0.9 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_1_Pf1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_10_mer 0.6 mM 'natural abundance' 'Pf1 phage' 9 mg/mL 'natural abundance' $entity_NT 0.6 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 9 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'QXI probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'TXI cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1_D2O save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1_H2O save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1_D2O save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1_Pf1 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1_Pf1 save_ save_2D_1H-13C_HSQC_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1_Pf1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pH 7 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 water H 1 protons ppm 5 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1_D2O $sample_1_H2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DNA (5'-D(*GP*GP*AP*TP*AP*TP*AP*TP*CP*C)-3')_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 DG H1 H 12.93 . 1 2 1 1 DG H1' H 5.611 . 1 3 1 1 DG H2' H 2.537 . 1 4 1 1 DG H2'' H 2.718 . 1 5 1 1 DG H3' H 4.813 . 1 6 1 1 DG H4' H 4.169 . 1 7 1 1 DG H5' H 3.656 . 1 8 1 1 DG H5'' H 3.656 . 1 9 1 1 DG H8 H 7.835 . 1 10 2 2 DG H1 H 12.88 . 1 11 2 2 DG H1' H 5.721 . 1 12 2 2 DG H2' H 2.671 . 1 13 2 2 DG H2'' H 2.825 . 1 14 2 2 DG H3' H 5.023 . 1 15 2 2 DG H4' H 4.398 . 1 16 2 2 DG H5' H 4.077 . 2 17 2 2 DG H5'' H 4.149 . 2 18 2 2 DG H8 H 7.825 . 1 19 3 3 DA H1' H 6.173 . 1 20 3 3 DA H2 H 7.807 . 1 21 3 3 DA H2' H 2.617 . 1 22 3 3 DA H2'' H 2.904 . 1 23 3 3 DA H3' H 5.032 . 1 24 3 3 DA H4' H 4.472 . 1 25 3 3 DA H5' H 4.244 . 2 26 3 3 DA H8 H 8.236 . 1 27 3 3 DA H61 H 7.43 . 1 28 3 3 DA H62 H 6.02 . 1 29 4 4 DT H1' H 5.177 . 1 30 4 4 DT H2' H 2.241 . 1 31 4 4 DT H2'' H 2.395 . 1 32 4 4 DT H3 H 13.91 . 1 33 4 4 DT H3' H 4.871 . 1 34 4 4 DT H4' H 4.121 . 1 35 4 4 DT H6 H 7.263 . 1 36 4 4 DT H71 H 1.372 . 1 37 4 4 DT H72 H 1.372 . 1 38 4 4 DT H73 H 1.372 . 1 39 5 5 DA H1' H 6.143 . 1 40 5 5 DA H2 H 7.64 . 1 41 5 5 DA H2' H 2.587 . 1 42 5 5 DA H2'' H 2.817 . 1 43 5 5 DA H3' H 4.987 . 1 44 5 5 DA H8 H 8.283 . 1 45 6 6 DT H1' H 5.24 . 1 46 6 6 DT H2' H 1.749 . 1 47 6 6 DT H2'' H 2.341 . 1 48 6 6 DT H3 H 13.26 . 1 49 6 6 DT H3' H 4.709 . 1 50 6 6 DT H4' H 4.085 . 1 51 6 6 DT H6 H 6.892 . 1 52 6 6 DT H71 H 1.321 . 1 53 6 6 DT H72 H 1.321 . 1 54 6 6 DT H73 H 1.321 . 1 55 7 7 DA H1' H 5.652 . 1 56 7 7 DA H2 H 7.243 . 1 57 7 7 DA H2' H 2.345 . 1 58 7 7 DA H2'' H 2.744 . 1 59 7 7 DA H3' H 4.858 . 1 60 7 7 DA H8 H 8.203 . 1 61 8 8 DT H1' H 5.758 . 1 62 8 8 DT H2' H 2.082 . 1 63 8 8 DT H2'' H 2.343 . 1 64 8 8 DT H3 H 13.72 . 1 65 8 8 DT H3' H 4.826 . 1 66 8 8 DT H6 H 7.1 . 1 67 8 8 DT H71 H 1.216 . 1 68 8 8 DT H72 H 1.216 . 1 69 8 8 DT H73 H 1.216 . 1 70 9 9 DC H1' H 5.896 . 1 71 9 9 DC H2' H 2.195 . 1 72 9 9 DC H2'' H 2.461 . 1 73 9 9 DC H3' H 4.752 . 1 74 9 9 DC H4' H 4.118 . 1 75 9 9 DC H5 H 5.525 . 1 76 9 9 DC H6 H 7.537 . 1 77 9 9 DC H41 H 8.31 . 1 78 9 9 DC H42 H 6.83 . 1 79 10 10 DC H1' H 6.206 . 1 80 10 10 DC H2' H 2.238 . 1 81 10 10 DC H2'' H 2.238 . 1 82 10 10 DC H3' H 4.554 . 1 83 10 10 DC H4' H 4.015 . 1 84 10 10 DC H5 H 5.662 . 1 85 10 10 DC H6 H 7.616 . 1 86 10 10 DC H41 H 8.38 . 1 87 10 10 DC H42 H 7.15 . 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1_D2O $sample_1_H2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DNA (5'-D(*GP*GP*AP*TP*AP*TP*AP*TP*CP*C)-3')_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 11 1 DG H1 H 12.98 . 1 2 11 1 DG H1' H 5.611 . 1 3 11 1 DG H2' H 2.537 . 1 4 11 1 DG H2'' H 2.718 . 1 5 11 1 DG H3' H 4.813 . 1 6 11 1 DG H4' H 4.169 . 1 7 11 1 DG H5' H 3.656 . 1 8 11 1 DG H5'' H 3.656 . 1 9 11 1 DG H8 H 7.835 . 1 10 12 2 DG H1 H 12.85 . 1 11 12 2 DG H1' H 5.718 . 1 12 12 2 DG H2' H 2.672 . 1 13 12 2 DG H2'' H 2.823 . 1 14 12 2 DG H3' H 5.02 . 1 15 12 2 DG H4' H 4.399 . 1 16 12 2 DG H5' H 4.077 . 2 17 12 2 DG H5'' H 4.149 . 2 18 12 2 DG H8 H 7.82 . 1 19 13 3 DA H1' H 6.248 . 1 20 13 3 DA H2 H 7.792 . 1 21 13 3 DA H2' H 2.628 . 1 22 13 3 DA H2'' H 2.969 . 1 23 13 3 DA H3' H 5.034 . 1 24 13 3 DA H4' H 4.495 . 1 25 13 3 DA H5' H 4.251 . 2 26 13 3 DA H8 H 8.214 . 1 27 13 3 DA H61 H 7.42 . 1 28 13 3 DA H62 H 6.01 . 1 29 14 4 DT H1' H 5.458 . 1 30 14 4 DT H2' H 2.201 . 1 31 14 4 DT H2'' H 2.449 . 1 32 14 4 DT H3 H 13.9 . 1 33 14 4 DT H3' H 4.889 . 1 34 14 4 DT H4' H 4.218 . 1 35 14 4 DT H6 H 7.194 . 1 36 14 4 DT H71 H 1.384 . 1 37 14 4 DT H72 H 1.384 . 1 38 14 4 DT H73 H 1.384 . 1 39 15 5 DA H1' H 6.097 . 1 40 15 5 DA H2 H 7.627 . 1 41 15 5 DA H2' H 2.609 . 1 42 15 5 DA H2'' H 2.819 . 1 43 15 5 DA H3' H 5.018 . 1 44 15 5 DA H8 H 8.295 . 1 45 16 6 DT H1' H 5.245 . 1 46 16 6 DT H2' H 1.805 . 1 47 16 6 DT H2'' H 2.282 . 1 48 16 6 DT H3 H 13.67 . 1 49 16 6 DT H3' H 4.737 . 1 50 16 6 DT H4' H 4.064 . 1 51 16 6 DT H6 H 6.944 . 1 52 16 6 DT H71 H 1.247 . 1 53 16 6 DT H72 H 1.247 . 1 54 16 6 DT H73 H 1.247 . 1 55 17 7 DA H1' H 5.705 . 1 56 17 7 DA H2 H 7.48 . 1 57 17 7 DA H2' H 2.36 . 1 58 17 7 DA H2'' H 2.754 . 1 59 17 7 DA H3' H 4.86 . 1 60 17 7 DA H4' H 3.82 . 1 61 17 7 DA H8 H 8.337 . 1 62 18 8 DT H1' H 5.694 . 1 63 18 8 DT H2' H 2.069 . 1 64 18 8 DT H2'' H 2.268 . 1 65 18 8 DT H3 H 13.78 . 1 66 18 8 DT H3' H 4.821 . 1 67 18 8 DT H6 H 7.155 . 1 68 18 8 DT H71 H 1.339 . 1 69 18 8 DT H72 H 1.339 . 1 70 18 8 DT H73 H 1.339 . 1 71 19 9 DC H1' H 5.881 . 1 72 19 9 DC H2' H 2.207 . 1 73 19 9 DC H2'' H 2.469 . 1 74 19 9 DC H3' H 4.781 . 1 75 19 9 DC H4' H 4.077 . 1 76 19 9 DC H5 H 5.566 . 1 77 19 9 DC H6 H 7.601 . 1 78 19 9 DC H41 H 8.31 . 1 79 19 9 DC H42 H 6.83 . 1 80 20 10 DC H1' H 6.197 . 1 81 20 10 DC H2' H 2.238 . 1 82 20 10 DC H2'' H 2.238 . 1 83 20 10 DC H3' H 4.55 . 1 84 20 10 DC H4' H 4.015 . 1 85 20 10 DC H5 H 5.691 . 1 86 20 10 DC H6 H 7.628 . 1 87 20 10 DC H41 H 8.35 . 1 88 20 10 DC H42 H 7.16 . 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1_D2O $sample_1_H2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NETROPSIN _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 21 1 NT H11 H 6.599 . 1 2 21 1 NT H13 H 7.668 . 1 3 21 1 NT H141 H 3.956 . 1 4 21 1 NT H142 H 3.956 . 1 5 21 1 NT H143 H 3.956 . 1 6 21 1 NT H161 H 2.559 . 4 7 21 1 NT H162 H 2.851 . 4 8 21 1 NT H171 H 3.557 . 4 9 21 1 NT H172 H 3.721 . 4 10 21 1 NT H21 H 4.004 . 2 11 21 1 NT H22 H 4.092 . 2 12 21 1 NT H5 H 6.702 . 1 13 21 1 NT H7 H 7.486 . 1 14 21 1 NT H81 H 4.021 . 1 15 21 1 NT H82 H 4.021 . 1 16 21 1 NT H83 H 4.021 . 1 17 21 1 NT HN01 H 8.442 . 4 18 21 1 NT HN02 H 8.442 . 4 19 21 1 NT HN10 H 8.442 . 4 20 21 1 NT HN4 H 8.919 . 1 21 21 1 NT HN6 H 9.284 . 1 22 21 1 NT HN8 H 8.919 . 1 23 21 1 NT HN9 H 8.442 . 4 stop_ save_