data_36174 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION NMR STRUCTURE OF A 14-MER DOUBLE STRANDED DNA DUPLEX CGCGAAATTTCGCG ; _BMRB_accession_number 36174 _BMRB_flat_file_name bmr36174.str _Entry_type original _Submission_date 2018-03-27 _Accession_date 2018-03-27 _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 Ganguly S. . . 2 Basu G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 258 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-06 original BMRB . stop_ _Original_release_date 2018-04-25 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; SOLUTION NMR STRUCTURE OF A 14-MER DOUBLE STRANDED DNA DUPLEX ; _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 Ganguly S. . . 2 Basu G. . . 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*GP*CP*GP*AP*AP*AP*TP*TP*TP*CP*GP*CP*G)-3')" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_A $entity_1 entity_B $entity_1 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 4280.792 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; CGCGAAATTTCGCG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DC 2 2 DG 3 3 DC 4 4 DG 5 5 DA 6 6 DA 7 7 DA 8 8 DT 9 9 DT 10 10 DT 11 11 DC 12 12 DG 13 13 DC 14 14 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details "300 uM 1H DNA (5'-D(*CP*GP*CP*GP*AP*AP*AP*TP*TP*TP*CP*GP*CP*G)-3'), 90% H2O/10% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 300 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details "300 uM 1H DNA (5'-D(*CP*GP*CP*GP*AP*AP*AP*TP*TP*TP*CP*GP*CP*G)-3'), 100% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 300 uM 'natural abundance' D2O 100 % [U-2H] 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 refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details 'Avance III HD NMR spectrophotometer equipped with 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 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 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 7.0 . . pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 7.0 . . pressure 1 . atm temperature 298 . 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 TSP H 1 'methyl protons' ppm 0.000 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_A _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 DC H1' H 5.78 . . 2 1 1 DC H2' H 1.97 . . 3 1 1 DC H2'' H 2.42 . . 4 1 1 DC H3' H 4.71 . . 5 1 1 DC H4' H 4.07 . . 6 1 1 DC H5 H 5.93 . . 7 1 1 DC H5' H 3.74 . . 8 1 1 DC H6 H 7.65 . . 9 2 2 DG H1 H 13.08 . . 10 2 2 DG H1' H 5.89 . . 11 2 2 DG H2' H 2.65 . . 12 2 2 DG H2'' H 2.68 . . 13 2 2 DG H3' H 4.97 . . 14 2 2 DG H4' H 4.35 . . 15 2 2 DG H5' H 4.13 . . 16 2 2 DG H8 H 7.95 . . 17 2 2 DG H21 H 8.52 . . 18 3 3 DC H1' H 5.63 . . 19 3 3 DC H2' H 1.81 . . 20 3 3 DC H2'' H 2.23 . . 21 3 3 DC H3' H 4.79 . . 22 3 3 DC H4' H 4.22 . . 23 3 3 DC H5 H 5.38 . . 24 3 3 DC H5' H 4.15 . . 25 3 3 DC H6 H 7.25 . . 26 3 3 DC H41 H 8.42 . . 27 3 3 DC H42 H 6.47 . . 28 4 4 DG H1 H 12.72 . . 29 4 4 DG H1' H 5.33 . . 30 4 4 DG H2' H 2.57 . . 31 4 4 DG H2'' H 2.63 . . 32 4 4 DG H3' H 4.96 . . 33 4 4 DG H4' H 4.30 . . 34 4 4 DG H5' H 4.15 . . 35 4 4 DG H8 H 7.82 . . 36 4 4 DG H21 H 8.39 . . 37 5 5 DA H1' H 5.98 . . 38 5 5 DA H2 H 7.16 . . 39 5 5 DA H2' H 2.60 . . 40 5 5 DA H2'' H 2.89 . . 41 5 5 DA H3' H 5.03 . . 42 5 5 DA H4' H 4.42 . . 43 5 5 DA H5' H 4.22 . . 44 5 5 DA H8 H 8.07 . . 45 6 6 DA H1' H 5.88 . . 46 6 6 DA H2 H 7.02 . . 47 6 6 DA H2' H 2.61 . . 48 6 6 DA H2'' H 2.91 . . 49 6 6 DA H3' H 5.04 . . 50 6 6 DA H4' H 4.45 . . 51 6 6 DA H5' H 4.24 . . 52 6 6 DA H8 H 8.04 . . 53 7 7 DA H1' H 6.12 . . 54 7 7 DA H2 H 7.58 . . 55 7 7 DA H2' H 2.63 . . 56 7 7 DA H2'' H 2.90 . . 57 7 7 DA H3' H 5.01 . . 58 7 7 DA H4' H 4.45 . . 59 7 7 DA H5' H 4.25 . . 60 7 7 DA H8 H 8.06 . . 61 8 8 DT H1' H 5.93 . . 62 8 8 DT H2' H 2.03 . . 63 8 8 DT H2'' H 2.56 . . 64 8 8 DT H3 H 13.71 . . 65 8 8 DT H3' H 4.86 . . 66 8 8 DT H4' H 4.35 . . 67 8 8 DT H5' H 4.28 . . 68 8 8 DT H6 H 7.10 . . 69 8 8 DT H71 H 1.23 . . 70 8 8 DT H72 H 1.23 . . 71 8 8 DT H73 H 1.23 . . 72 9 9 DT H1' H 6.14 . . 73 9 9 DT H2' H 2.19 . . 74 9 9 DT H2'' H 2.66 . . 75 9 9 DT H3 H 13.96 . . 76 9 9 DT H3' H 4.92 . . 77 9 9 DT H4' H 4.32 . . 78 9 9 DT H5' H 4.25 . . 79 9 9 DT H6 H 7.43 . . 80 9 9 DT H71 H 1.52 . . 81 9 9 DT H72 H 1.52 . . 82 9 9 DT H73 H 1.52 . . 83 10 10 DT H1' H 6.13 . . 84 10 10 DT H2' H 2.13 . . 85 10 10 DT H2'' H 2.59 . . 86 10 10 DT H3 H 13.76 . . 87 10 10 DT H3' H 4.93 . . 88 10 10 DT H4' H 4.28 . . 89 10 10 DT H5' H 4.23 . . 90 10 10 DT H6 H 7.38 . . 91 10 10 DT H71 H 1.61 . . 92 10 10 DT H72 H 1.61 . . 93 10 10 DT H73 H 1.61 . . 94 11 11 DC H1' H 5.59 . . 95 11 11 DC H2' H 2.05 . . 96 11 11 DC H2'' H 2.41 . . 97 11 11 DC H3' H 4.88 . . 98 11 11 DC H4' H 4.21 . . 99 11 11 DC H5 H 5.64 . . 100 11 11 DC H5' H 4.21 . . 101 11 11 DC H6 H 7.47 . . 102 11 11 DC H41 H 8.46 . . 103 11 11 DC H42 H 6.61 . . 104 12 12 DG H1 H 12.92 . . 105 12 12 DG H1' H 5.84 . . 106 12 12 DG H2' H 2.38 . . 107 12 12 DG H2'' H 2.67 . . 108 12 12 DG H3' H 4.99 . . 109 12 12 DG H4' H 4.36 . . 110 12 12 DG H5' H 4.18 . . 111 12 12 DG H8 H 7.92 . . 112 12 12 DG H21 H 8.38 . . 113 13 13 DC H1' H 5.77 . . 114 13 13 DC H2' H 1.90 . . 115 13 13 DC H2'' H 2.34 . . 116 13 13 DC H3' H 4.83 . . 117 13 13 DC H4' H 4.29 . . 118 13 13 DC H5 H 5.45 . . 119 13 13 DC H5' H 4.22 . . 120 13 13 DC H6 H 7.34 . . 121 13 13 DC H41 H 8.48 . . 122 13 13 DC H42 H 6.85 . . 123 14 14 DG H1' H 6.17 . . 124 14 14 DG H2' H 2.36 . . 125 14 14 DG H2'' H 2.69 . . 126 14 14 DG H3' H 4.69 . . 127 14 14 DG H4' H 4.22 . . 128 14 14 DG H5' H 4.12 . . 129 14 14 DG H8 H 7.96 . . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_B _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 15 1 DC H1' H 5.78 . . 2 15 1 DC H2' H 1.97 . . 3 15 1 DC H2'' H 2.42 . . 4 15 1 DC H3' H 4.71 . . 5 15 1 DC H4' H 4.07 . . 6 15 1 DC H5 H 5.93 . . 7 15 1 DC H5' H 3.74 . . 8 15 1 DC H6 H 7.65 . . 9 16 2 DG H1 H 13.08 . . 10 16 2 DG H1' H 5.89 . . 11 16 2 DG H2' H 2.65 . . 12 16 2 DG H2'' H 2.68 . . 13 16 2 DG H3' H 4.97 . . 14 16 2 DG H4' H 4.35 . . 15 16 2 DG H5' H 4.13 . . 16 16 2 DG H8 H 7.95 . . 17 16 2 DG H21 H 8.52 . . 18 17 3 DC H1' H 5.63 . . 19 17 3 DC H2' H 1.81 . . 20 17 3 DC H2'' H 2.23 . . 21 17 3 DC H3' H 4.79 . . 22 17 3 DC H4' H 4.22 . . 23 17 3 DC H5 H 5.38 . . 24 17 3 DC H5' H 4.15 . . 25 17 3 DC H6 H 7.25 . . 26 17 3 DC H41 H 8.42 . . 27 17 3 DC H42 H 6.47 . . 28 18 4 DG H1 H 12.72 . . 29 18 4 DG H1' H 5.33 . . 30 18 4 DG H2' H 2.57 . . 31 18 4 DG H2'' H 2.63 . . 32 18 4 DG H3' H 4.96 . . 33 18 4 DG H4' H 4.30 . . 34 18 4 DG H5' H 4.15 . . 35 18 4 DG H8 H 7.82 . . 36 18 4 DG H21 H 8.39 . . 37 19 5 DA H1' H 5.98 . . 38 19 5 DA H2 H 7.16 . . 39 19 5 DA H2' H 2.60 . . 40 19 5 DA H2'' H 2.89 . . 41 19 5 DA H3' H 5.03 . . 42 19 5 DA H4' H 4.42 . . 43 19 5 DA H5' H 4.22 . . 44 19 5 DA H8 H 8.07 . . 45 20 6 DA H1' H 5.88 . . 46 20 6 DA H2 H 7.02 . . 47 20 6 DA H2' H 2.61 . . 48 20 6 DA H2'' H 2.91 . . 49 20 6 DA H3' H 5.04 . . 50 20 6 DA H4' H 4.45 . . 51 20 6 DA H5' H 4.24 . . 52 20 6 DA H8 H 8.04 . . 53 21 7 DA H1' H 6.12 . . 54 21 7 DA H2 H 7.58 . . 55 21 7 DA H2' H 2.63 . . 56 21 7 DA H2'' H 2.90 . . 57 21 7 DA H3' H 5.01 . . 58 21 7 DA H4' H 4.45 . . 59 21 7 DA H5' H 4.25 . . 60 21 7 DA H8 H 8.06 . . 61 22 8 DT H1' H 5.93 . . 62 22 8 DT H2' H 2.03 . . 63 22 8 DT H2'' H 2.56 . . 64 22 8 DT H3 H 13.71 . . 65 22 8 DT H3' H 4.86 . . 66 22 8 DT H4' H 4.35 . . 67 22 8 DT H5' H 4.28 . . 68 22 8 DT H6 H 7.10 . . 69 22 8 DT H71 H 1.23 . . 70 22 8 DT H72 H 1.23 . . 71 22 8 DT H73 H 1.23 . . 72 23 9 DT H1' H 6.14 . . 73 23 9 DT H2' H 2.19 . . 74 23 9 DT H2'' H 2.66 . . 75 23 9 DT H3 H 13.96 . . 76 23 9 DT H3' H 4.92 . . 77 23 9 DT H4' H 4.32 . . 78 23 9 DT H5' H 4.25 . . 79 23 9 DT H6 H 7.43 . . 80 23 9 DT H71 H 1.52 . . 81 23 9 DT H72 H 1.52 . . 82 23 9 DT H73 H 1.52 . . 83 24 10 DT H1' H 6.13 . . 84 24 10 DT H2' H 2.13 . . 85 24 10 DT H2'' H 2.59 . . 86 24 10 DT H3 H 13.76 . . 87 24 10 DT H3' H 4.93 . . 88 24 10 DT H4' H 4.28 . . 89 24 10 DT H5' H 4.23 . . 90 24 10 DT H6 H 7.38 . . 91 24 10 DT H71 H 1.61 . . 92 24 10 DT H72 H 1.61 . . 93 24 10 DT H73 H 1.61 . . 94 25 11 DC H1' H 5.59 . . 95 25 11 DC H2' H 2.05 . . 96 25 11 DC H2'' H 2.41 . . 97 25 11 DC H3' H 4.88 . . 98 25 11 DC H4' H 4.21 . . 99 25 11 DC H5 H 5.64 . . 100 25 11 DC H5' H 4.21 . . 101 25 11 DC H6 H 7.47 . . 102 25 11 DC H41 H 8.46 . . 103 25 11 DC H42 H 6.61 . . 104 26 12 DG H1 H 12.92 . . 105 26 12 DG H1' H 5.84 . . 106 26 12 DG H2' H 2.38 . . 107 26 12 DG H2'' H 2.67 . . 108 26 12 DG H3' H 4.99 . . 109 26 12 DG H4' H 4.36 . . 110 26 12 DG H5' H 4.18 . . 111 26 12 DG H8 H 7.92 . . 112 26 12 DG H21 H 8.38 . . 113 27 13 DC H1' H 5.77 . . 114 27 13 DC H2' H 1.90 . . 115 27 13 DC H2'' H 2.34 . . 116 27 13 DC H3' H 4.83 . . 117 27 13 DC H4' H 4.29 . . 118 27 13 DC H5 H 5.45 . . 119 27 13 DC H5' H 4.22 . . 120 27 13 DC H6 H 7.34 . . 121 27 13 DC H41 H 8.48 . . 122 27 13 DC H42 H 6.85 . . 123 28 14 DG H1' H 6.17 . . 124 28 14 DG H2' H 2.36 . . 125 28 14 DG H2'' H 2.69 . . 126 28 14 DG H3' H 4.69 . . 127 28 14 DG H4' H 4.22 . . 128 28 14 DG H5' H 4.12 . . 129 28 14 DG H8 H 7.96 . . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 36174 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 >> >> C1H1'-H6 5.783 7.651 >> C1H1'-G2H8 5.783 7.958 >> C1H2"-H6 2.425 7.651 >> C1H2'-H1' 1.978 5.783 >> C1H2'-H4' 1.978 4.075 >> C1H2'-H5 1.978 5.932 >> C1H2'-H6 1.978 7.651 >> C1H2''-H1' 2.425 5.783 >> C1H2''-H4' 2.425 4.075 >> C1H3'-H6 4.714 7.651 >> C1H3'-G2H8 4.714 7.958 >> C1H4'-H1' 4.075 5.783 >> C1H4'-H6 4.075 7.651 >> C1H5-H6 5.932 7.651 >> C1H5'-H2' 3.740 1.978 >> C1H5'-H6 3.740 7.651 >> G2H1'-H8 5.891 7.958 >> G2H1'-C3H6 5.891 7.258 >> G2H2'-H1' 2.657 5.891 >> G2H2'-H4' 2.657 4.351 >> G2H2'-C3H6 2.657 7.258 >> G2H2''-H1' 2.682 5.891 >> G2H2''-H4' 2.682 4.351 >> G2H2''-C3H6 2.682 7.258 >> G2H3'-H8 4.971 7.958 >> G2H3'-C3H6 4.971 7.258 >> G2H4'-H8 4.351 7.958 >> G2H5'-H8 4.135 7.958 >> G2H5''-H8 4.034 7.958 >> G2NH2-NH 6.638 13.084 >> C3H1'-H6 5.629 7.258 >> C3H1'-G4H8 5.629 7.823 >> C3H2"-H6 2.238 7.258 >> C3H2"-G4H8 2.238 7.823 >> C3H2'-H1' 1.816 5.629 >> C3H2'-H4' 1.816 4.203 >> C3H2'-H5 1.816 5.380 >> C3H2'-H6 1.816 7.258 >> C3H2'-G4H8 1.816 7.823 >> C3H2''-H4' 2.238 4.211 >> C3H3'-H6 4.794 7.258 >> C3H3'-G4H8 4.794 7.823 >> C3H4'-H1' 4.223 5.629 >> C3H4'-H6 4.223 7.258 >> C3H5-H6 5.380 7.258 >> C3H5-NH2 5.380 8.424 >> C3H5-G12NH 5.380 12.925 >> C3H5'-H6 4.150 7.258 >> C3H5''-H6 4.097 7.258 >> C3H6-G2H8 7.258 7.949 >> C3H6-NH2 7.258 8.424 >> C3H6-G4H8 7.258 7.823 >> G4H1'-H8 5.334 7.823 >> G4H1'-A5H8 5.334 8.070 >> G4H2"-H8 2.636 7.823 >> G4H2'-H1' 2.572 5.334 >> G4H2'-H4' 2.572 4.304 >> G4H2'-H8 2.572 7.823 >> G4H2''-H1' 2.636 5.334 >> G4H2''-H4' 2.636 4.304 >> G4H3'-H8 4.967 7.823 >> G4H3'-A5H8 4.967 8.070 >> G4H4'-H1' 4.304 5.334 >> G4H4'-H8 4.304 7.823 >> G4H5'-H8 4.154 7.823 >> G4H5''-H8 4.051 7.823 >> G4NH-A5H2 12.722 7.162 >> G4NH-T10NH 12.722 13.764 >> G4NH2-C11H6 6.875 7.475 >> A5H1'-H2 5.890 7.162 >> A5H1'-H8 5.890 8.070 >> A5H2-T10NH 7.162 13.764 >> A5H2'-H1' 2.605 5.890 >> A5H2'-H4' 2.605 4.410 >> A5H2''-H1' 2.896 5.890 >> A5H2''-H4' 2.896 4.420 >> A5H3'-H8 5.031 8.070 >> A5H4'-H1' 4.424 5.890 >> A5H4'-H8 4.424 8.070 >> A5H5'-H8 4.225 8.070 >> A6H1'-H8 5.881 8.047 >> A6H2-A7H2 7.026 7.581 >> A6H2-T8NH 7.026 13.720 >> A6H2-T9NH 7.026 13.972 >> A6H2"-H8 2.883 8.047 >> A6H2'-H4' 2.612 4.455 >> A6H2'-H8 2.612 8.047 >> A6H2''-H1' 2.918 5.881 >> A6H2''-H4' 2.918 4.455 >> A6H3'-H8 5.042 8.047 >> A6H4'-H1' 4.455 5.881 >> A6H4'-H8 4.455 8.047 >> A6H5'-H8 4.244 8.047 >> A6NH2-T9NH 6.047 13.965 >> A7H1'-A6H2 6.124 7.026 >> A7H1'-H2 6.124 7.581 >> A7H1'-H8 6.124 8.064 >> A7H1'-T8H6 6.124 7.101 >> A7H2-T8NH 7.581 13.713 >> A7H2-T9NH 7.581 13.972 >> A7H2"-H8 2.943 8.064 >> A7H2"-T8H6 2.943 7.101 >> A7H2'-H1' 2.635 6.124 >> A7H2'-H4' 2.635 4.454 >> A7H2'-H8 2.635 8.064 >> A7H2'-T8H6 2.635 7.101 >> A7H2''-H1' 2.943 6.124 >> A7H2''-H4' 2.943 4.454 >> A7H3'-H8 5.016 8.064 >> A7H3'-T8H6 5.016 7.101 >> A7H4'-H1' 4.454 6.124 >> A7H4'-H8 4.454 8.064 >> A7H5'-H8 4.251 8.064 >> A7H8-T8H6 8.064 7.101 >> T8H1'-H6 5.935 7.101 >> T8H1'-T9H6 5.935 7.433 >> T8H2"-H6 2.561 7.101 >> T8H2'-H1' 2.030 5.935 >> T8H2'-H4' 2.030 5.351 >> T8H2'-H6 2.030 7.101 >> T8H2''-H1' 2.561 5.935 >> T8H2''-H4' 2.561 4.340 >> T8H3'-H6 4.860 7.101 >> T8H3'-T9H6 4.860 7.437 >> T8H4'-H1' 4.351 5.935 >> T8H4'-H6 4.351 7.101 >> T8H5'-H6 4.288 7.101 >> T8H5''-H6 4.204 7.101 >> T8Me-A7H1' 1.237 6.124 >> T8Me-A7H8 1.237 8.064 >> T8Me-H6 1.237 7.101 >> T8Me-NH 1.237 13.714 >> T8NH-T9NH 13.714 13.965 >> T9H1'-H6 6.142 7.437 >> T9H1'-T10H6 6.142 7.382 >> T9H2"-H6 2.665 7.437 >> T9H2'-H1' 2.197 6.142 >> T9H2'-H4' 2.197 4.326 >> T9H2'-H6 2.197 7.437 >> T9H2''-H1' 2.665 6.142 >> T9H2''-H4' 2.665 4.326 >> T9H3'-H6 4.923 7.437 >> T9H4'-H1' 4.326 6.142 >> T9H4'-H6 4.326 7.437 >> T9H5'-H6 4.253 7.437 >> T9H5''-H6 4.197 7.437 >> T9Me-A6H1' 1.559 5.881 >> T9Me-T8H6 1.521 7.101 >> T9Me-H6 1.521 7.437 >> T9Me-NH 1.521 13.971 >> T9NH-T10NH 13.965 13.764 >> T10H1'-H6 6.137 7.382 >> T10H1'-C11H6 6.137 7.475 >> T10H2"-H6 2.642 7.382 >> T10H2"-C11H6 2.695 7.475 >> T10H2'-H1' 2.135 6.137 >> T10H2'-H4' 2.135 4.286 >> T10H2''-H1' 2.595 6.137 >> T10H2''-H4' 2.595 4.286 >> T10H3'-H6 4.933 7.382 >> T10H4'-H1' 4.286 6.137 >> T10H4'-H6 4.286 7.382 >> T10H5'-H6 4.233 7.382 >> T10H5''-H6 4.182 7.382 >> T10Me-A5H1' 1.616 5.890 >> T10Me-H6 1.616 7.382 >> T10Me-NH 1.616 13.764 >> T10Me-C11H5 1.637 5.643 >> C11H1'-H6 5.597 7.475 >> C11H1'-G12H8 5.597 7.924 >> C11H2'-C11H6 2.056 7.475 >> C11H2'-H1' 2.056 5.597 >> C11H2'-H4' 2.056 4.212 >> C11H2'-H5 2.056 5.643 >> C11H2'-G12H8 2.056 7.924 >> C11H2''-H5 2.418 5.643 >> C11H2''-H6 2.418 7.475 >> C11H3'-H6 4.884 7.475 >> C11H3'-G12H8 4.884 7.932 >> C11H4'-H1' 4.212 5.597 >> C11H4'-H6 4.212 7.475 >> C11H5-G4NH 5.643 12.722 >> C11H5-H6 5.643 7.475 >> C11H5-NH2 5.643 8.472 >> C11H5'-H6 4.210 7.475 >> C11H5''-H6 4.138 7.475 >> C11H6-G12H8 7.475 7.924 >> G12H1'-H8 5.848 7.924 >> G12H1'-C13H6 5.848 7.344 >> G12H2"-H8 2.670 7.924 >> G12H2'-H8 2.385 7.924 >> G12H3'-H8 4.990 7.924 >> G12H3'-C13H6 4.990 7.344 >> G12H4'-H1' 4.365 5.848 >> G12H4'-H8 4.365 7.924 >> G12H5'-H8 4.185 7.924 >> G12H5''-G10H8 4.107 7.931 >> G12NH-G4NH 12.925 12.722 >> C13H1'-H6 5.773 7.344 >> C13H1'-G14H8 5.773 7.966 >> C13H2'-H1' 1.929 5.773 >> C13H2'-H4' 1.906 4.269 >> C13H2'-H5 1.906 5.453 >> C13H2'-H6 1.906 7.344 >> C13H2''-H4' 2.343 4.292 >> C13H2''-H5 2.343 5.450 >> C13H3'-H6 4.832 7.344 >> C13H3'-G14H8 4.832 7.966 >> C13H4'-H1' 4.292 5.773 >> C13H4'-H6 4.292 7.344 >> C13H5-G2NH 5.475 13.084 >> C13H5-H6 5.471 7.344 >> C13H5-NH2 5.450 8.478 >> C13H5'-H6 4.221 7.344 >> C13H5''-H6 4.131 7.344 >> C13H6-G12H8 7.344 7.966 >> C13H6-G14H8 7.344 7.966 >> G14H1'-H8 6.178 7.966 >> G14H2'-H1' 2.367 6.178 >> G14H2'-H4' 2.367 4.321 >> G14H2''-H1' 2.698 6.178 >> G14H2''-H4' 2.698 4.318 >> G14H3'-H8 4.694 7.966 >> G14H4'-H1' 4.321 6.178 >> G14H4'-H8 4.287 7.966 >> G14H5'-H8 4.125 7.966 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H . . 20 ppm . . . 4.76 . . 36174 1 >> 2 . . H 1 H . . 20 ppm . . . 4.76 . . 36174 1 >> >> stop_ >> >>save_ >> ; save_