data_54000 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 54000 _Entry.Title ; Ensemble-Based Segmental Helical Organization in an Aib-Rich Lipidated Peptide: Biomacromolecular Insights from High-Field NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-09-02 _Entry.Accession_date 2026-09-02 _Entry.Last_release_date 2026-09-02 _Entry.Original_release_date 2026-09-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Nurdiana Nordina . . . . 54000 2 Joonhyeok Choi . . . . 54000 3 Jihyeon Lee . . . . 54000 4 Eun-Hee Kim . . . . 54000 5 'Eun Kyoung' Ryu . . . . 54000 6 Kyoung-Seok Ryu . . . . 54000 7 Donghan Lee . . . . 54000 8 Eunha Hwang . . . . 54000 9 'Jeong Kyu' Bang . . . . 54000 10 Hae-Kap Cheong . . . . 54000 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 54000 spectral_peak_list 4 54000 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 54000 '15N chemical shifts' 35 54000 '1H chemical shifts' 172 54000 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-10-01 . original BMRB . 54000 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 54000 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Ensemble-Based Segmental Helical Organization in an Aib-Rich Lipidated Peptide: Biomacromolecular Insights from High-Field NMR ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev Biomacromolecules _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Nurdiana Nordina . . . . 54000 1 2 Joonhyeok Choi . . . . 54000 1 3 Jihyeon Lee . . . . 54000 1 4 Eun-Hee Kim . . . . 54000 1 5 'Eun Kyoung' Ryu . . . . 54000 1 6 Kyoung-Seok Ryu . . . . 54000 1 7 Donghan Lee . . . . 54000 1 8 Eunha Hwang . . . . 54000 1 9 'Jeong Kyu' Bang . . . . 54000 1 10 Hae-Kap Cheong . . . . 54000 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 54000 _Assembly.ID 1 _Assembly.Name TZP _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 TZP 1 $entity_1 . . yes native no no . . . 54000 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 54000 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; YXEGTFTSDYSIXLDKIAQK AFVQWLIAGGPSSGAPPPS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Peptide-only 39-residue model of tirzepatide; Aib (AIB) at residues 2 and 13' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Tirzepatide peptide moiety (peptide-only model)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TYR . 54000 1 2 . AIB . 54000 1 3 . GLU . 54000 1 4 . GLY . 54000 1 5 . THR . 54000 1 6 . PHE . 54000 1 7 . THR . 54000 1 8 . SER . 54000 1 9 . ASP . 54000 1 10 . TYR . 54000 1 11 . SER . 54000 1 12 . ILE . 54000 1 13 . AIB . 54000 1 14 . LEU . 54000 1 15 . ASP . 54000 1 16 . LYS . 54000 1 17 . ILE . 54000 1 18 . ALA . 54000 1 19 . GLN . 54000 1 20 . LYS . 54000 1 21 . ALA . 54000 1 22 . PHE . 54000 1 23 . VAL . 54000 1 24 . GLN . 54000 1 25 . TRP . 54000 1 26 . LEU . 54000 1 27 . ILE . 54000 1 28 . ALA . 54000 1 29 . GLY . 54000 1 30 . GLY . 54000 1 31 . PRO . 54000 1 32 . SER . 54000 1 33 . SER . 54000 1 34 . GLY . 54000 1 35 . ALA . 54000 1 36 . PRO . 54000 1 37 . PRO . 54000 1 38 . PRO . 54000 1 39 . SER . 54000 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . TYR 1 1 54000 1 . AIB 2 2 54000 1 . GLU 3 3 54000 1 . GLY 4 4 54000 1 . THR 5 5 54000 1 . PHE 6 6 54000 1 . THR 7 7 54000 1 . SER 8 8 54000 1 . ASP 9 9 54000 1 . TYR 10 10 54000 1 . SER 11 11 54000 1 . ILE 12 12 54000 1 . AIB 13 13 54000 1 . LEU 14 14 54000 1 . ASP 15 15 54000 1 . LYS 16 16 54000 1 . ILE 17 17 54000 1 . ALA 18 18 54000 1 . GLN 19 19 54000 1 . LYS 20 20 54000 1 . ALA 21 21 54000 1 . PHE 22 22 54000 1 . VAL 23 23 54000 1 . GLN 24 24 54000 1 . TRP 25 25 54000 1 . LEU 26 26 54000 1 . ILE 27 27 54000 1 . ALA 28 28 54000 1 . GLY 29 29 54000 1 . GLY 30 30 54000 1 . PRO 31 31 54000 1 . SER 32 32 54000 1 . SER 33 33 54000 1 . GLY 34 34 54000 1 . ALA 35 35 54000 1 . PRO 36 36 54000 1 . PRO 37 37 54000 1 . PRO 38 38 54000 1 . SER 39 39 54000 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 54000 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 54000 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 54000 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 54000 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 54000 _Chem_comp.ID AIB _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOISOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AIB _Chem_comp.PDB_code AIB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code AIB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AMT _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 54000 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 54000 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 54000 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 54000 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 54000 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 54000 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 54000 AIB stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2-amino-2-methyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 54000 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 54000 AIB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 48.065 . 2.462 . -1.964 . -1.298 0.711 0.969 1 . 54000 AIB CA CA CA CA . C . . N 0 . . . 1 N N . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 54000 AIB C C C C . C . . N 0 . . . 1 N N . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 54000 AIB O O O O1 . O . . N 0 . . . 1 N N . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 54000 AIB OXT OXT OXT O2 . O . . N 0 . . . 1 N Y . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 54000 AIB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 N N . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 54000 AIB CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 N N . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 54000 AIB H H H 1HN . H . . N 0 . . . 1 N N . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 54000 AIB H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 54000 AIB HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 54000 AIB HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 N N . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 54000 AIB HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 N N . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 54000 AIB HB13 HB13 HB13 3HB1 . H . . N 0 . . . 0 N N . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 54000 AIB HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 N N . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 54000 AIB HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 N N . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 54000 AIB HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 N N . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 54000 AIB stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 54000 AIB 2 . SING N H N N 2 . 54000 AIB 3 . SING N H2 N N 3 . 54000 AIB 4 . SING CA C N N 4 . 54000 AIB 5 . SING CA CB1 N N 5 . 54000 AIB 6 . SING CA CB2 N N 6 . 54000 AIB 7 . DOUB C O N N 7 . 54000 AIB 8 . SING C OXT N N 8 . 54000 AIB 9 . SING OXT HO2 N N 9 . 54000 AIB 10 . SING CB1 HB11 N N 10 . 54000 AIB 11 . SING CB1 HB12 N N 11 . 54000 AIB 12 . SING CB1 HB13 N N 12 . 54000 AIB 13 . SING CB2 HB21 N N 13 . 54000 AIB 14 . SING CB2 HB22 N N 14 . 54000 AIB 15 . SING CB2 HB23 N N 15 . 54000 AIB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 54000 _Sample.ID 1 _Sample.Name 'TZP assignment' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '70% H2O/30% ACN-d3' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Tirzepatide (TZP)' 'natural abundance' . . 1 $entity_1 . . 30 . . mg/mL . . . . 54000 1 2 H2O 'natural abundance' . . . . . . 70 . . % . . . . 54000 1 3 Acetonitrile [U-2H] . . . . . . 30 . . % . . . . 54000 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 54000 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'TZP assignment' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm 54000 1 temperature 298 . K 54000 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 54000 _Software.ID 1 _Software.Type . _Software.Name POKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 54000 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 54000 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '1.2 GHz NMR' _NMR_spectrometer.Details 'KBSI Ochang NMR facility' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1200 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 54000 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54000 1 2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54000 1 3 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54000 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 54000 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'TZP assignments' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.487 internal direct 1 . . . . . 54000 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 54000 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 54000 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'TZP assignment' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HMQC' . . . 54000 1 2 '2D 1H-1H TOCSY' . . . 54000 1 3 '2D 1H-1H NOESY' . . . 54000 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 54000 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 TYR HA H 1 4.117 0.001 . . . . . . . 1 TYR HA . 54000 1 2 . 1 . 1 1 1 TYR HB2 H 1 3.028 0.000 . . . . . . . 1 TYR HB2 . 54000 1 3 . 1 . 1 1 1 TYR HB3 H 1 2.941 0.001 . . . . . . . 1 TYR HB3 . 54000 1 4 . 1 . 1 1 1 TYR HD1 H 1 7.061 0.000 . . . . . . . 1 TYR HD1 . 54000 1 5 . 1 . 1 1 1 TYR HE1 H 1 6.778 0.000 . . . . . . . 1 TYR QE . 54000 1 6 . 1 . 1 1 1 TYR HE2 H 1 6.778 0.000 . . . . . . . 1 TYR QE . 54000 1 7 . 1 . 1 1 1 TYR N N 15 121.248 0.000 . . . . . . . 1 TYR N . 54000 1 8 . 1 . 1 2 2 AIB H H 1 8.265 0.001 . . . . . . . 2 AIB H . 54000 1 9 . 1 . 1 2 2 AIB N N 15 134.983 0.000 . . . . . . . 2 AIB N . 54000 1 10 . 1 . 1 2 2 AIB HB11 H 1 1.222 0.001 . . . . . . . 2 AIB QB1 . 54000 1 11 . 1 . 1 2 2 AIB HB12 H 1 1.222 0.001 . . . . . . . 2 AIB QB1 . 54000 1 12 . 1 . 1 2 2 AIB HB13 H 1 1.222 0.001 . . . . . . . 2 AIB QB1 . 54000 1 13 . 1 . 1 2 2 AIB HB21 H 1 1.196 0.001 . . . . . . . 2 AIB QB2 . 54000 1 14 . 1 . 1 2 2 AIB HB22 H 1 1.196 0.001 . . . . . . . 2 AIB QB2 . 54000 1 15 . 1 . 1 2 2 AIB HB23 H 1 1.196 0.001 . . . . . . . 2 AIB QB2 . 54000 1 16 . 1 . 1 3 3 GLU H H 1 8.684 0.001 . . . . . . . 3 GLU H . 54000 1 17 . 1 . 1 3 3 GLU HA H 1 3.949 0.002 . . . . . . . 3 GLU HA . 54000 1 18 . 1 . 1 3 3 GLU HB2 H 1 1.932 0.003 . . . . . . . 3 GLU HB2 . 54000 1 19 . 1 . 1 3 3 GLU HB3 H 1 1.847 0.003 . . . . . . . 3 GLU HB3 . 54000 1 20 . 1 . 1 3 3 GLU HG2 H 1 2.381 0.003 . . . . . . . 3 GLU HG2 . 54000 1 21 . 1 . 1 3 3 GLU HG3 H 1 2.174 0.002 . . . . . . . 3 GLU HG3 . 54000 1 22 . 1 . 1 3 3 GLU N N 15 116.586 0.000 . . . . . . . 3 GLU N . 54000 1 23 . 1 . 1 4 4 GLY H H 1 8.224 0.001 . . . . . . . 4 GLY H . 54000 1 24 . 1 . 1 4 4 GLY HA2 H 1 3.904 0.001 . . . . . . . 4 GLY HA2 . 54000 1 25 . 1 . 1 4 4 GLY HA3 H 1 3.803 0.001 . . . . . . . 4 GLY HA3 . 54000 1 26 . 1 . 1 4 4 GLY N N 15 107.833 0.000 . . . . . . . 4 GLY N . 54000 1 27 . 1 . 1 5 5 THR H H 1 7.673 0.001 . . . . . . . 5 THR H . 54000 1 28 . 1 . 1 5 5 THR HA H 1 4.203 0.000 . . . . . . . 5 THR HA . 54000 1 29 . 1 . 1 5 5 THR HB H 1 4.023 0.000 . . . . . . . 5 THR HB . 54000 1 30 . 1 . 1 5 5 THR HG21 H 1 0.966 0.001 . . . . . . . 5 THR QG2 . 54000 1 31 . 1 . 1 5 5 THR HG22 H 1 0.966 0.001 . . . . . . . 5 THR QG2 . 54000 1 32 . 1 . 1 5 5 THR HG23 H 1 0.966 0.001 . . . . . . . 5 THR QG2 . 54000 1 33 . 1 . 1 5 5 THR N N 15 112.272 0.000 . . . . . . . 5 THR N . 54000 1 34 . 1 . 1 6 6 PHE H H 1 8.090 0.001 . . . . . . . 6 PHE H . 54000 1 35 . 1 . 1 6 6 PHE HA H 1 4.630 0.000 . . . . . . . 6 PHE HA . 54000 1 36 . 1 . 1 6 6 PHE HB2 H 1 3.113 0.001 . . . . . . . 6 PHE HB2 . 54000 1 37 . 1 . 1 6 6 PHE HB3 H 1 2.946 0.001 . . . . . . . 6 PHE HB3 . 54000 1 38 . 1 . 1 6 6 PHE HD1 H 1 7.211 0.002 . . . . . . . 6 PHE QD . 54000 1 39 . 1 . 1 6 6 PHE HD2 H 1 7.211 0.002 . . . . . . . 6 PHE QD . 54000 1 40 . 1 . 1 6 6 PHE HE1 H 1 7.167 0.001 . . . . . . . 6 PHE QE . 54000 1 41 . 1 . 1 6 6 PHE HE2 H 1 7.167 0.001 . . . . . . . 6 PHE QE . 54000 1 42 . 1 . 1 6 6 PHE N N 15 120.891 0.000 . . . . . . . 6 PHE N . 54000 1 43 . 1 . 1 7 7 THR H H 1 7.830 0.001 . . . . . . . 7 THR H . 54000 1 44 . 1 . 1 7 7 THR HA H 1 4.263 0.000 . . . . . . . 7 THR HA . 54000 1 45 . 1 . 1 7 7 THR HB H 1 4.166 0.001 . . . . . . . 7 THR HB . 54000 1 46 . 1 . 1 7 7 THR HG21 H 1 1.100 0.001 . . . . . . . 7 THR QG2 . 54000 1 47 . 1 . 1 7 7 THR HG22 H 1 1.100 0.001 . . . . . . . 7 THR QG2 . 54000 1 48 . 1 . 1 7 7 THR HG23 H 1 1.100 0.001 . . . . . . . 7 THR QG2 . 54000 1 49 . 1 . 1 7 7 THR N N 15 113.838 0.000 . . . . . . . 7 THR N . 54000 1 50 . 1 . 1 8 8 SER H H 1 8.098 0.001 . . . . . . . 8 SER H . 54000 1 51 . 1 . 1 8 8 SER HA H 1 4.344 0.000 . . . . . . . 8 SER HA . 54000 1 52 . 1 . 1 8 8 SER HB2 H 1 3.854 0.001 . . . . . . . 8 SER HB2 . 54000 1 53 . 1 . 1 8 8 SER HB3 H 1 3.755 0.001 . . . . . . . 8 SER HB3 . 54000 1 54 . 1 . 1 8 8 SER N N 15 117.108 0.000 . . . . . . . 8 SER N . 54000 1 55 . 1 . 1 9 9 ASP H H 1 8.197 0.001 . . . . . . . 9 ASP H . 54000 1 56 . 1 . 1 9 9 ASP HA H 1 4.443 0.001 . . . . . . . 9 ASP HA . 54000 1 57 . 1 . 1 9 9 ASP HB2 H 1 2.578 0.001 . . . . . . . 9 ASP HB2 . 54000 1 58 . 1 . 1 9 9 ASP HB3 H 1 2.497 0.001 . . . . . . . 9 ASP HB3 . 54000 1 59 . 1 . 1 9 9 ASP N N 15 121.322 0.000 . . . . . . . 9 ASP N . 54000 1 60 . 1 . 1 10 10 TYR H H 1 8.041 0.001 . . . . . . . 10 TYR H . 54000 1 61 . 1 . 1 10 10 TYR HA H 1 4.305 0.002 . . . . . . . 10 TYR HA . 54000 1 62 . 1 . 1 10 10 TYR HB2 H 1 2.954 0.000 . . . . . . . 10 TYR HB2 . 54000 1 63 . 1 . 1 10 10 TYR HB3 H 1 2.868 0.000 . . . . . . . 10 TYR HB3 . 54000 1 64 . 1 . 1 10 10 TYR N N 15 120.602 0.000 . . . . . . . 10 TYR N . 54000 1 65 . 1 . 1 11 11 SER H H 1 7.928 0.001 . . . . . . . 11 SER H . 54000 1 66 . 1 . 1 11 11 SER HA H 1 4.056 0.001 . . . . . . . 11 SER HA . 54000 1 67 . 1 . 1 11 11 SER HB2 H 1 3.859 0.001 . . . . . . . 11 SER HB2 . 54000 1 68 . 1 . 1 11 11 SER HB3 H 1 3.790 0.001 . . . . . . . 11 SER HB3 . 54000 1 69 . 1 . 1 11 11 SER N N 15 115.659 0.000 . . . . . . . 11 SER N . 54000 1 70 . 1 . 1 12 12 ILE H H 1 7.966 0.000 . . . . . . . 12 ILE H . 54000 1 71 . 1 . 1 12 12 ILE HA H 1 4.300 0.000 . . . . . . . 12 ILE HA . 54000 1 72 . 1 . 1 12 12 ILE N N 15 119.367 0.000 . . . . . . . 12 ILE N . 54000 1 73 . 1 . 1 13 13 AIB H H 1 7.761 0.001 . . . . . . . 13 AIB H . 54000 1 74 . 1 . 1 13 13 AIB N N 15 131.357 0.000 . . . . . . . 13 AIB N . 54000 1 75 . 1 . 1 13 13 AIB HB11 H 1 1.398 0.000 . . . . . . . 13 AIB QB1 . 54000 1 76 . 1 . 1 13 13 AIB HB12 H 1 1.398 0.000 . . . . . . . 13 AIB QB1 . 54000 1 77 . 1 . 1 13 13 AIB HB13 H 1 1.398 0.000 . . . . . . . 13 AIB QB1 . 54000 1 78 . 1 . 1 13 13 AIB HB21 H 1 1.373 0.000 . . . . . . . 13 AIB QB2 . 54000 1 79 . 1 . 1 13 13 AIB HB22 H 1 1.373 0.000 . . . . . . . 13 AIB QB2 . 54000 1 80 . 1 . 1 13 13 AIB HB23 H 1 1.373 0.000 . . . . . . . 13 AIB QB2 . 54000 1 81 . 1 . 1 14 14 LEU H H 1 7.760 0.001 . . . . . . . 14 LEU H . 54000 1 82 . 1 . 1 14 14 LEU HA H 1 3.898 0.000 . . . . . . . 14 LEU HA . 54000 1 83 . 1 . 1 14 14 LEU HB2 H 1 1.839 0.000 . . . . . . . 14 LEU QB . 54000 1 84 . 1 . 1 14 14 LEU HB3 H 1 1.839 0.000 . . . . . . . 14 LEU QB . 54000 1 85 . 1 . 1 14 14 LEU HD11 H 1 0.851 0.002 . . . . . . . 14 LEU QD1 . 54000 1 86 . 1 . 1 14 14 LEU HD12 H 1 0.851 0.002 . . . . . . . 14 LEU QD1 . 54000 1 87 . 1 . 1 14 14 LEU HD13 H 1 0.851 0.002 . . . . . . . 14 LEU QD1 . 54000 1 88 . 1 . 1 14 14 LEU HD21 H 1 0.807 0.001 . . . . . . . 14 LEU QD2 . 54000 1 89 . 1 . 1 14 14 LEU HD22 H 1 0.807 0.001 . . . . . . . 14 LEU QD2 . 54000 1 90 . 1 . 1 14 14 LEU HD23 H 1 0.807 0.001 . . . . . . . 14 LEU QD2 . 54000 1 91 . 1 . 1 14 14 LEU N N 15 122.403 0.000 . . . . . . . 14 LEU N . 54000 1 92 . 1 . 1 15 15 ASP H H 1 7.815 0.000 . . . . . . . 15 ASP H . 54000 1 93 . 1 . 1 15 15 ASP HA H 1 4.371 0.001 . . . . . . . 15 ASP HA . 54000 1 94 . 1 . 1 15 15 ASP HB2 H 1 2.781 0.001 . . . . . . . 15 ASP HB2 . 54000 1 95 . 1 . 1 15 15 ASP HB3 H 1 2.710 0.000 . . . . . . . 15 ASP HB3 . 54000 1 96 . 1 . 1 15 15 ASP N N 15 119.830 0.000 . . . . . . . 15 ASP N . 54000 1 97 . 1 . 1 16 16 LYS H H 1 7.981 0.005 . . . . . . . 16 LYS H . 54000 1 98 . 1 . 1 16 16 LYS HA H 1 4.176 0.002 . . . . . . . 16 LYS HA . 54000 1 99 . 1 . 1 16 16 LYS HG2 H 1 1.500 0.001 . . . . . . . 16 LYS QG . 54000 1 100 . 1 . 1 16 16 LYS HG3 H 1 1.500 0.001 . . . . . . . 16 LYS QG . 54000 1 101 . 1 . 1 16 16 LYS N N 15 118.425 0.000 . . . . . . . 16 LYS N . 54000 1 102 . 1 . 1 17 17 ILE H H 1 8.289 0.003 . . . . . . . 17 ILE H . 54000 1 103 . 1 . 1 17 17 ILE HA H 1 4.072 0.000 . . . . . . . 17 ILE HA . 54000 1 104 . 1 . 1 17 17 ILE N N 15 119.411 0.000 . . . . . . . 17 ILE N . 54000 1 105 . 1 . 1 18 18 ALA H H 1 8.325 0.001 . . . . . . . 18 ALA H . 54000 1 106 . 1 . 1 18 18 ALA HA H 1 4.004 0.003 . . . . . . . 18 ALA HA . 54000 1 107 . 1 . 1 18 18 ALA HB1 H 1 1.436 0.000 . . . . . . . 18 ALA HB# . 54000 1 108 . 1 . 1 18 18 ALA HB2 H 1 1.436 0.000 . . . . . . . 18 ALA HB# . 54000 1 109 . 1 . 1 18 18 ALA HB3 H 1 1.436 0.000 . . . . . . . 18 ALA HB# . 54000 1 110 . 1 . 1 18 18 ALA N N 15 121.466 0.000 . . . . . . . 18 ALA N . 54000 1 111 . 1 . 1 19 19 GLN H H 1 8.017 0.002 . . . . . . . 19 GLN H . 54000 1 112 . 1 . 1 19 19 GLN HA H 1 4.309 0.000 . . . . . . . 19 GLN HA . 54000 1 113 . 1 . 1 19 19 GLN N N 15 117.083 0.000 . . . . . . . 19 GLN N . 54000 1 114 . 1 . 1 20 20 LYS H H 1 8.052 0.002 . . . . . . . 20 LYS H . 54000 1 115 . 1 . 1 20 20 LYS HA H 1 3.928 0.000 . . . . . . . 20 LYS HA . 54000 1 116 . 1 . 1 20 20 LYS N N 15 121.248 0.000 . . . . . . . 20 LYS N . 54000 1 117 . 1 . 1 21 21 ALA H H 1 8.178 0.001 . . . . . . . 21 ALA H . 54000 1 118 . 1 . 1 21 21 ALA HA H 1 4.011 0.001 . . . . . . . 21 ALA HA . 54000 1 119 . 1 . 1 21 21 ALA HB1 H 1 1.432 0.002 . . . . . . . 21 ALA HB# . 54000 1 120 . 1 . 1 21 21 ALA HB2 H 1 1.432 0.002 . . . . . . . 21 ALA HB# . 54000 1 121 . 1 . 1 21 21 ALA HB3 H 1 1.432 0.002 . . . . . . . 21 ALA HB# . 54000 1 122 . 1 . 1 21 21 ALA N N 15 122.441 0.000 . . . . . . . 21 ALA N . 54000 1 123 . 1 . 1 22 22 PHE H H 1 7.739 0.001 . . . . . . . 22 PHE H . 54000 1 124 . 1 . 1 22 22 PHE HA H 1 3.911 0.002 . . . . . . . 22 PHE HA . 54000 1 125 . 1 . 1 22 22 PHE HB2 H 1 3.152 0.000 . . . . . . . 22 PHE HB2 . 54000 1 126 . 1 . 1 22 22 PHE HB3 H 1 3.126 0.003 . . . . . . . 22 PHE HB3 . 54000 1 127 . 1 . 1 22 22 PHE N N 15 118.248 0.000 . . . . . . . 22 PHE N . 54000 1 128 . 1 . 1 23 23 VAL H H 1 8.112 0.004 . . . . . . . 23 VAL H . 54000 1 129 . 1 . 1 23 23 VAL HA H 1 4.256 0.000 . . . . . . . 23 VAL HA . 54000 1 130 . 1 . 1 23 23 VAL HG11 H 1 0.863 0.001 . . . . . . . 23 VAL QG1 . 54000 1 131 . 1 . 1 23 23 VAL HG12 H 1 0.863 0.001 . . . . . . . 23 VAL QG1 . 54000 1 132 . 1 . 1 23 23 VAL HG13 H 1 0.863 0.001 . . . . . . . 23 VAL QG1 . 54000 1 133 . 1 . 1 23 23 VAL HG21 H 1 0.756 0.002 . . . . . . . 23 VAL QG2 . 54000 1 134 . 1 . 1 23 23 VAL HG22 H 1 0.756 0.002 . . . . . . . 23 VAL QG2 . 54000 1 135 . 1 . 1 23 23 VAL HG23 H 1 0.756 0.002 . . . . . . . 23 VAL QG2 . 54000 1 136 . 1 . 1 23 23 VAL N N 15 118.942 0.000 . . . . . . . 23 VAL N . 54000 1 137 . 1 . 1 24 24 GLN H H 1 8.189 0.001 . . . . . . . 24 GLN H . 54000 1 138 . 1 . 1 24 24 GLN N N 15 117.803 0.000 . . . . . . . 24 GLN N . 54000 1 139 . 1 . 1 25 25 TRP H H 1 8.164 0.000 . . . . . . . 25 TRP H . 54000 1 140 . 1 . 1 25 25 TRP N N 15 118.818 0.000 . . . . . . . 25 TRP N . 54000 1 141 . 1 . 1 26 26 LEU H H 1 8.165 0.001 . . . . . . . 26 LEU H . 54000 1 142 . 1 . 1 26 26 LEU N N 15 119.534 0.000 . . . . . . . 26 LEU N . 54000 1 143 . 1 . 1 27 27 ILE H H 1 8.274 0.003 . . . . . . . 27 ILE H . 54000 1 144 . 1 . 1 27 27 ILE HA H 1 3.625 0.001 . . . . . . . 27 ILE HA . 54000 1 145 . 1 . 1 27 27 ILE HB H 1 1.860 0.002 . . . . . . . 27 ILE HB . 54000 1 146 . 1 . 1 27 27 ILE HG12 H 1 1.131 0.002 . . . . . . . 27 ILE HG12 . 54000 1 147 . 1 . 1 27 27 ILE HG13 H 1 1.376 0.000 . . . . . . . 27 ILE HG13 . 54000 1 148 . 1 . 1 27 27 ILE HG21 H 1 0.827 0.001 . . . . . . . 27 ILE QG2 . 54000 1 149 . 1 . 1 27 27 ILE HG22 H 1 0.827 0.001 . . . . . . . 27 ILE QG2 . 54000 1 150 . 1 . 1 27 27 ILE HG23 H 1 0.827 0.001 . . . . . . . 27 ILE QG2 . 54000 1 151 . 1 . 1 27 27 ILE HD11 H 1 0.739 0.000 . . . . . . . 27 ILE QD1 . 54000 1 152 . 1 . 1 27 27 ILE HD12 H 1 0.739 0.000 . . . . . . . 27 ILE QD1 . 54000 1 153 . 1 . 1 27 27 ILE HD13 H 1 0.739 0.000 . . . . . . . 27 ILE QD1 . 54000 1 154 . 1 . 1 27 27 ILE N N 15 118.814 0.000 . . . . . . . 27 ILE N . 54000 1 155 . 1 . 1 28 28 ALA H H 1 7.587 0.001 . . . . . . . 28 ALA H . 54000 1 156 . 1 . 1 28 28 ALA HA H 1 4.175 0.003 . . . . . . . 28 ALA HA . 54000 1 157 . 1 . 1 28 28 ALA HB1 H 1 1.376 0.001 . . . . . . . 28 ALA HB# . 54000 1 158 . 1 . 1 28 28 ALA HB2 H 1 1.376 0.001 . . . . . . . 28 ALA HB# . 54000 1 159 . 1 . 1 28 28 ALA HB3 H 1 1.376 0.001 . . . . . . . 28 ALA HB# . 54000 1 160 . 1 . 1 28 28 ALA N N 15 120.489 0.000 . . . . . . . 28 ALA N . 54000 1 161 . 1 . 1 29 29 GLY H H 1 7.570 0.001 . . . . . . . 29 GLY H . 54000 1 162 . 1 . 1 29 29 GLY HA2 H 1 3.927 0.000 . . . . . . . 29 GLY HA2 . 54000 1 163 . 1 . 1 29 29 GLY HA3 H 1 3.512 0.000 . . . . . . . 29 GLY HA3 . 54000 1 164 . 1 . 1 29 29 GLY N N 15 104.905 0.000 . . . . . . . 29 GLY N . 54000 1 165 . 1 . 1 30 30 GLY H H 1 7.984 0.000 . . . . . . . 30 GLY H . 54000 1 166 . 1 . 1 30 30 GLY N N 15 110.278 0.000 . . . . . . . 30 GLY N . 54000 1 167 . 1 . 1 32 32 SER H H 1 7.809 0.001 . . . . . . . 32 SER H . 54000 1 168 . 1 . 1 32 32 SER HA H 1 4.369 0.000 . . . . . . . 32 SER HA . 54000 1 169 . 1 . 1 32 32 SER HB2 H 1 3.832 0.001 . . . . . . . 32 SER HB2 . 54000 1 170 . 1 . 1 32 32 SER HB3 H 1 3.805 0.001 . . . . . . . 32 SER HB3 . 54000 1 171 . 1 . 1 32 32 SER N N 15 118.068 0.000 . . . . . . . 32 SER N . 54000 1 172 . 1 . 1 33 33 SER H H 1 7.958 0.002 . . . . . . . 33 SER H . 54000 1 173 . 1 . 1 33 33 SER HA H 1 4.245 0.001 . . . . . . . 33 SER HA . 54000 1 174 . 1 . 1 33 33 SER HB2 H 1 3.836 0.001 . . . . . . . 33 SER HB2 . 54000 1 175 . 1 . 1 33 33 SER HB3 H 1 3.663 0.002 . . . . . . . 33 SER HB3 . 54000 1 176 . 1 . 1 33 33 SER N N 15 116.473 0.000 . . . . . . . 33 SER N . 54000 1 177 . 1 . 1 34 34 GLY H H 1 7.976 0.002 . . . . . . . 34 GLY H . 54000 1 178 . 1 . 1 34 34 GLY HA2 H 1 4.005 0.003 . . . . . . . 34 GLY HA2 . 54000 1 179 . 1 . 1 34 34 GLY HA3 H 1 3.787 0.001 . . . . . . . 34 GLY HA3 . 54000 1 180 . 1 . 1 34 34 GLY N N 15 109.449 0.000 . . . . . . . 34 GLY N . 54000 1 181 . 1 . 1 35 35 ALA H H 1 7.892 0.001 . . . . . . . 35 ALA H . 54000 1 182 . 1 . 1 35 35 ALA HA H 1 4.638 0.000 . . . . . . . 35 ALA HA . 54000 1 183 . 1 . 1 35 35 ALA HB1 H 1 1.306 0.002 . . . . . . . 35 ALA HB# . 54000 1 184 . 1 . 1 35 35 ALA HB2 H 1 1.306 0.002 . . . . . . . 35 ALA HB# . 54000 1 185 . 1 . 1 35 35 ALA HB3 H 1 1.306 0.002 . . . . . . . 35 ALA HB# . 54000 1 186 . 1 . 1 35 35 ALA N N 15 123.778 0.000 . . . . . . . 35 ALA N . 54000 1 187 . 1 . 1 36 36 PRO HD2 H 1 3.723 0.001 . . . . . . . 36 PRO HD2 . 54000 1 188 . 1 . 1 36 36 PRO HD3 H 1 3.557 0.001 . . . . . . . 36 PRO HD3 . 54000 1 189 . 1 . 1 37 37 PRO HA H 1 4.765 0.000 . . . . . . . 37 PRO HA . 54000 1 190 . 1 . 1 37 37 PRO HB2 H 1 2.303 0.000 . . . . . . . 37 PRO HB2 . 54000 1 191 . 1 . 1 37 37 PRO HB3 H 1 1.839 0.000 . . . . . . . 37 PRO HB3 . 54000 1 192 . 1 . 1 37 37 PRO HG2 H 1 2.046 0.000 . . . . . . . 37 PRO HG2 . 54000 1 193 . 1 . 1 37 37 PRO HG3 H 1 1.782 0.001 . . . . . . . 37 PRO HG3 . 54000 1 194 . 1 . 1 37 37 PRO HD2 H 1 3.500 0.000 . . . . . . . 37 PRO HD2 . 54000 1 195 . 1 . 1 37 37 PRO HD3 H 1 3.407 0.000 . . . . . . . 37 PRO HD3 . 54000 1 196 . 1 . 1 37 37 PRO CB C 13 32.830 0.000 . . . . . . . 37 PRO CB . 54000 1 197 . 1 . 1 37 37 PRO CG C 13 24.570 0.000 . . . . . . . 37 PRO CG . 54000 1 198 . 1 . 1 37 37 PRO CD C 13 50.110 0.000 . . . . . . . 37 PRO CD . 54000 1 199 . 1 . 1 38 38 PRO HA H 1 4.278 0.001 . . . . . . . 38 PRO HA . 54000 1 200 . 1 . 1 38 38 PRO HB2 H 1 2.147 0.002 . . . . . . . 38 PRO QB . 54000 1 201 . 1 . 1 38 38 PRO HB3 H 1 2.147 0.002 . . . . . . . 38 PRO QB . 54000 1 202 . 1 . 1 38 38 PRO HG2 H 1 1.843 0.004 . . . . . . . 38 PRO QG . 54000 1 203 . 1 . 1 38 38 PRO HG3 H 1 1.843 0.004 . . . . . . . 38 PRO QG . 54000 1 204 . 1 . 1 38 38 PRO HD2 H 1 3.383 0.001 . . . . . . . 38 PRO HD2 . 54000 1 205 . 1 . 1 38 38 PRO HD3 H 1 3.232 0.001 . . . . . . . 38 PRO HD3 . 54000 1 206 . 1 . 1 38 38 PRO CB C 13 31.720 0.000 . . . . . . . 38 PRO CB . 54000 1 207 . 1 . 1 38 38 PRO CG C 13 27.300 0.000 . . . . . . . 38 PRO CG . 54000 1 208 . 1 . 1 38 38 PRO CD C 13 50.070 0.000 . . . . . . . 38 PRO CD . 54000 1 209 . 1 . 1 39 39 SER H H 1 7.854 0.001 . . . . . . . 39 SER H . 54000 1 210 . 1 . 1 39 39 SER HA H 1 4.259 0.001 . . . . . . . 39 SER HA . 54000 1 211 . 1 . 1 39 39 SER HB2 H 1 3.761 0.002 . . . . . . . 39 SER HB2 . 54000 1 212 . 1 . 1 39 39 SER HB3 H 1 3.704 0.001 . . . . . . . 39 SER HB3 . 54000 1 213 . 1 . 1 39 39 SER N N 15 114.449 0.000 . . . . . . . 39 SER N . 54000 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 54000 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name 'TZP NOESY' _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _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 NOESY_40ms_peaks.txt _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # 2D 1H-1H NOESY, mixing time 40 ms; filtered run8b input list # Height: CCPN peak height scaled by 1e-6; not integrated volume. No atom assignments asserted. peak_id H1_ppm H2_ppm height_scaled_1e-6 2 8.684 1.222 0.0 3 8.684 1.196 0.0 7 8.266 1.222 0.0 8 8.266 1.196 0.0 9 8.326 7.968 0.0 10 8.225 7.673 0.0 11 8.275 7.587 0.0 12 8.087 7.827 0.0 13 8.09 7.673 0.0 14 7.984 7.569 0.0 15 8.09 7.167 0.0 16 8.167 7.162 0.0 17 8.042 6.943 0.0 18 8.266 4.498 0.0 19 8.198 4.442 0.0 20 8.042 4.442 0.0 21 7.809 4.37 0.0 22 7.96 4.369 0.0 23 8.198 4.344 0.0 24 8.099 4.344 0.0 25 8.042 4.305 0.0 26 7.929 4.305 0.0 27 7.854 4.277 0.0 28 7.83 4.263 0.0 29 8.099 4.262 0.0 30 7.328 4.259 0.0 31 7.959 4.244 0.0 32 8.09 4.202 0.0 33 7.673 4.202 0.0 34 8.29 4.177 0.0 35 7.587 4.172 0.0 36 8.099 4.165 0.0 37 7.83 4.165 0.0 38 8.053 4.125 0.0 39 8.266 4.116 0.0 40 7.467 4.094 0.0 41 8.326 4.072 0.0 42 7.929 4.055 0.0 43 7.76 4.056 0.0 44 8.09 4.022 0.0 45 7.673 4.023 0.0 46 8.178 4.01 0.0 47 8.016 4.001 0.0 48 7.978 4.002 0.0 49 7.97 3.965 0.0 50 8.225 3.949 0.0 51 7.57 3.926 0.0 52 7.74 3.909 0.0 53 8.224 3.903 0.0 54 7.673 3.904 0.0 55 8.195 3.857 0.0 56 7.929 3.859 0.0 57 8.099 3.854 0.0 58 7.959 3.835 0.0 59 7.809 3.832 0.0 60 8.225 3.805 0.0 61 7.673 3.805 0.0 62 7.809 3.805 0.0 63 7.761 3.801 0.0 64 7.93 3.791 0.0 65 7.978 3.785 0.0 66 7.854 3.761 0.0 67 8.099 3.756 0.0 68 7.96 3.66 0.0 69 8.11 3.647 0.0 70 8.275 3.625 0.0 71 7.586 3.625 0.0 72 7.739 3.578 0.0 73 7.842 3.526 0.0 74 7.569 3.512 0.0 75 7.81 3.491 0.0 76 8.166 3.461 0.0 77 7.838 3.368 0.0 78 8.166 3.358 0.0 79 7.984 3.358 0.0 80 7.844 3.359 0.0 81 7.808 3.281 0.0 82 7.739 3.152 0.0 83 8.291 3.143 0.0 84 7.739 3.128 0.0 85 8.09 3.113 0.0 86 7.831 3.113 0.0 87 8.042 2.954 0.0 88 8.09 2.946 0.0 89 7.984 2.925 0.0 90 8.042 2.868 0.0 91 7.816 2.782 0.0 92 7.815 2.71 0.0 93 7.983 4.37 0.0 94 7.979 4.246 0.0 95 7.855 4.262 0.0 96 7.57 4.173 0.0 97 7.809 2.166 0.0 98 8.317 3.776 0.0 99 8.311 3.97 0.0 106 8.684 3.949 0.0 107 8.684 2.172 0.0 108 8.684 1.933 0.0 109 8.684 1.847 0.0 110 7.673 0.966 0.0 111 7.83 4.629 0.0 112 7.83 1.1 0.0 113 7.83 2.947 0.0 114 8.198 2.576 0.0 115 8.198 2.497 0.0 116 8.196 3.462 0.0 117 8.198 3.755 0.0 120 7.761 4.305 0.0 121 7.81 4.091 0.0 122 8.192 2.445 0.0 123 8.19 2.33 0.0 124 8.291 3.234 0.0 125 8.165 3.233 0.0 126 8.166 3.134 0.0 127 7.215 4.37 0.0 128 7.03 4.37 0.0 129 6.943 4.305 0.0 130 7.067 4.211 0.0 131 7.207 4.178 0.0 132 7.164 4.179 0.0 133 7.082 4.178 0.0 134 7.039 4.177 0.0 135 7.163 4.124 0.0 136 7.038 4.125 0.0 137 7.061 4.117 0.0 138 6.944 4.056 0.0 139 7.168 4.023 0.0 140 7.209 4.002 0.0 141 7.083 4.003 0.0 142 7.214 3.563 0.0 143 7.163 3.538 0.0 144 7.038 3.536 0.0 145 7.213 3.53 0.0 146 7.035 3.468 0.0 147 7.21 3.461 0.0 148 7.083 3.461 0.0 149 7.038 3.381 0.0 150 7.163 3.357 0.0 152 7.082 3.232 0.0 153 7.082 3.143 0.0 154 7.038 3.124 0.0 155 7.167 3.113 0.0 156 7.061 3.027 0.0 157 7.03 2.963 0.0 158 6.943 2.953 0.0 159 7.213 2.948 0.0 160 7.168 2.945 0.0 161 7.061 2.94 0.0 162 6.943 2.868 0.0 163 7.208 2.545 0.0 164 7.219 2.444 0.0 165 7.219 2.33 0.0 166 7.214 2.268 0.0 167 7.209 2.231 0.0 168 7.213 2.15 0.0 169 7.212 2.11 0.0 170 7.214 1.919 0.0 171 7.034 1.914 0.0 172 7.082 1.847 0.0 173 7.213 1.844 0.0 174 7.032 1.844 0.0 175 7.214 1.728 0.0 176 7.207 1.596 0.0 177 7.211 1.51 0.0 178 7.163 1.505 0.0 179 7.082 1.504 0.0 180 6.886 1.505 0.0 181 7.233 1.433 0.0 182 7.209 1.432 0.0 183 7.166 1.431 0.0 184 7.082 1.432 0.0 185 7.033 1.432 0.0 186 6.676 1.425 0.0 187 6.943 1.398 0.0 188 7.213 1.374 0.0 189 7.037 1.375 0.0 190 7.211 1.306 0.0 191 7.038 1.307 0.0 192 7.061 1.222 0.0 193 7.211 1.222 0.0 194 7.168 1.221 0.0 195 6.778 1.221 0.0 196 7.061 1.196 0.0 197 6.777 1.195 0.0 198 7.082 1.135 0.0 199 7.208 1.134 0.0 200 7.165 1.134 0.0 201 7.035 1.133 0.0 202 6.943 1.133 0.0 203 6.886 1.133 0.0 204 6.676 1.133 0.0 205 6.943 1.103 0.0 206 7.168 1.101 0.0 207 7.211 0.967 0.0 208 7.168 0.966 0.0 209 7.209 0.927 0.0 210 7.208 0.858 0.0 211 7.167 0.764 0.0 212 6.943 0.763 0.0 213 7.208 0.746 0.0 214 7.082 0.699 0.0 215 7.206 0.698 0.0 216 7.162 0.683 0.0 217 7.032 0.683 0.0 218 6.886 0.683 0.0 219 7.194 0.653 0.0 220 4.638 1.307 0.0 221 4.579 1.779 0.0 222 4.579 2.165 0.0 223 4.639 3.723 0.0 224 4.639 3.557 0.0 225 4.629 3.112 0.0 226 4.629 2.944 0.0 227 4.579 3.447 0.0 228 4.579 3.562 0.0 229 4.344 3.853 0.0 230 4.368 3.833 0.0 231 4.245 3.835 0.0 232 4.369 3.803 0.0 233 4.257 3.765 0.0 234 4.344 3.756 0.0 235 4.258 3.703 0.0 236 4.245 3.663 0.0 237 4.202 4.023 0.0 238 4.179 3.232 0.0 239 4.179 3.141 0.0 240 4.126 3.124 0.0 241 4.117 3.027 0.0 242 4.306 2.953 0.0 243 4.115 2.943 0.0 244 4.306 2.869 0.0 245 4.372 2.78 0.0 246 4.372 2.709 0.0 247 4.443 2.578 0.0 248 4.443 2.498 0.0 249 4.371 2.267 0.0 250 4.278 2.146 0.0 251 4.371 1.905 0.0 252 4.371 1.844 0.0 253 4.278 1.839 0.0 254 4.442 1.839 0.0 255 4.372 1.429 0.0 256 4.306 1.397 0.0 257 4.444 0.808 0.0 258 3.965 1.137 0.0 259 3.526 1.136 0.0 260 3.461 1.139 0.0 261 4.007 1.134 0.0 262 3.911 1.134 0.0 263 3.578 1.133 0.0 264 4.172 1.129 0.0 265 3.938 1.129 0.0 266 3.86 1.129 0.0 267 3.593 1.13 0.0 268 3.626 1.116 0.0 269 3.582 1.114 0.0 270 4.263 1.1 0.0 271 4.165 1.101 0.0 272 3.802 1.098 0.0 273 3.646 1.098 0.0 274 4.203 0.966 0.0 275 4.023 0.966 0.0 276 3.461 0.927 0.0 277 3.964 0.926 0.0 278 3.86 0.926 0.0 279 4.012 0.863 0.0 280 3.899 0.862 0.0 281 3.647 0.862 0.0 282 3.802 0.85 0.0 283 4.173 0.827 0.0 284 3.86 0.826 0.0 285 3.625 0.827 0.0 286 3.802 0.806 0.0 287 4.056 0.764 0.0 288 3.579 0.764 0.0 289 3.647 0.757 0.0 290 3.899 0.748 0.0 291 3.577 0.745 0.0 292 3.861 0.739 0.0 293 3.626 0.739 0.0 294 3.462 0.7 0.0 295 3.358 0.683 0.0 296 3.803 2.781 0.0 297 3.803 2.71 0.0 298 4.001 2.545 0.0 299 3.86 2.444 0.0 300 3.945 2.385 0.0 301 3.86 2.33 0.0 302 4.001 2.232 0.0 303 3.965 2.223 0.0 304 3.949 2.172 0.0 305 4.091 2.165 0.0 306 3.86 2.166 0.0 307 4.0 2.148 0.0 308 4.001 2.11 0.0 309 4.073 2.073 0.0 310 3.86 2.072 0.0 311 4.092 1.992 0.0 312 3.945 1.935 0.0 313 3.998 1.933 0.0 314 3.899 1.924 0.0 315 3.723 1.925 0.0 316 3.647 1.922 0.0 317 3.964 1.882 0.0 319 3.626 1.86 0.0 320 4.177 1.849 0.0 321 3.95 1.847 0.0 322 3.802 1.839 0.0 323 3.94 1.825 0.0 324 4.091 1.81 0.0 325 3.997 1.791 0.0 326 3.647 1.715 0.0 327 4.056 1.651 0.0 328 3.899 1.653 0.0 329 3.899 1.614 0.0 330 3.861 1.608 0.0 331 3.625 1.607 0.0 332 3.771 1.595 0.0 333 3.997 1.588 0.0 334 3.802 1.543 0.0 335 3.998 1.534 0.0 336 3.77 1.523 0.0 337 3.964 1.504 0.0 338 3.998 1.496 0.0 339 3.647 1.496 0.0 340 3.899 1.46 0.0 342 3.943 1.436 0.0 343 4.175 1.432 0.0 344 4.012 1.431 0.0 345 3.899 1.398 0.0 346 4.173 1.375 0.0 347 4.126 1.376 0.0 348 4.0 1.373 0.0 349 3.964 1.353 0.0 350 3.724 1.307 0.0 351 3.557 1.924 0.0 352 3.559 1.824 0.0 353 3.563 1.821 0.0 354 3.56 1.727 0.0 355 3.556 1.307 0.0 356 3.461 2.222 0.0 357 3.449 2.165 0.0 358 3.381 2.145 0.0 359 3.468 1.914 0.0 361 3.23 1.847 0.0 362 3.465 1.842 0.0 363 3.448 1.824 0.0 364 3.358 1.796 0.0 365 3.452 1.784 0.0 366 3.45 1.783 0.0 367 3.447 1.728 0.0 368 3.23 1.595 0.0 369 3.461 1.504 0.0 370 3.36 1.501 0.0 371 3.153 1.49 0.0 372 3.128 1.491 0.0 373 3.127 1.353 0.0 374 3.461 1.302 0.0 375 3.358 1.303 0.0 376 2.925 2.147 0.0 377 2.964 1.914 0.0 378 2.964 1.844 0.0 379 2.834 1.588 0.0 380 2.849 1.536 0.0 381 2.848 1.498 0.0 382 2.833 1.437 0.0 383 3.469 2.963 0.0 384 3.771 3.381 0.0 385 3.771 3.229 0.0 386 3.927 3.512 0.0 387 4.056 3.859 0.0 388 4.056 3.79 0.0 389 4.001 3.786 0.0 390 4.012 3.785 0.0 391 4.178 3.53 0.0 392 4.126 3.531 0.0 393 4.003 3.234 0.0 394 4.003 3.143 0.0 400 2.132 1.156 0.0 401 2.224 1.138 0.0 402 2.11 1.137 0.0 403 2.222 0.927 0.0 404 1.924 0.862 0.0 405 1.433 0.859 0.0 406 1.839 0.85 0.0 407 1.542 0.85 0.0 408 1.373 0.85 0.0 409 1.859 0.827 0.0 410 1.544 0.806 0.0 411 1.714 0.758 0.0 412 1.46 0.761 0.0 413 1.924 0.757 0.0 414 1.398 0.755 0.0 415 1.611 0.744 0.0 416 1.859 0.738 0.0 417 1.504 0.697 0.0 418 1.727 1.598 0.0 419 1.882 1.503 0.0 420 1.794 1.5 0.0 421 1.846 1.435 0.0 422 1.934 1.373 0.0 423 1.792 1.373 0.0 424 1.797 1.301 0.0 425 1.715 1.096 0.0 426 1.607 1.12 0.0 427 1.544 1.098 0.0 428 1.653 1.459 0.0 429 1.59 1.533 0.0 430 1.506 1.356 0.0 433 1.857 1.603 0.0 434 1.824 1.596 0.0 435 1.925 1.72 0.0 436 1.926 1.787 0.0 437 1.927 1.848 0.0 438 1.824 1.728 0.0 439 2.159 2.002 0.0 440 2.175 1.996 0.0 441 2.162 1.928 0.0 442 2.267 1.903 0.0 443 2.204 1.882 0.0 444 2.267 1.846 0.0 445 2.146 1.838 0.0 446 2.166 1.781 0.0 447 2.384 1.847 0.0 448 2.375 2.176 0.0 449 2.445 2.168 0.0 450 2.331 2.167 0.0 451 2.331 2.073 0.0 452 2.444 2.331 0.0 453 2.546 2.232 0.0 454 8.325 1.436 0.0 455 8.295 1.436 0.0 456 8.276 1.859 0.0 457 8.167 2.222 0.0 458 7.983 2.147 0.0 459 8.11 1.925 0.0 460 7.968 1.885 0.0 461 8.179 1.43 0.0 462 8.165 1.138 0.0 463 8.016 1.43 0.0 464 7.984 1.436 0.0 465 7.984 1.374 0.0 466 7.893 1.307 0.0 467 7.47 2.131 0.0 468 8.275 0.827 0.0 469 8.275 0.739 0.0 470 7.854 3.703 0.0 471 3.77 3.703 0.0 472 3.836 3.664 0.0 473 3.853 3.756 0.0 474 3.724 3.558 0.0 475 3.9 3.808 0.0 476 3.111 2.946 0.0 477 3.024 2.943 0.0 478 2.954 2.868 0.0 479 2.781 2.71 0.0 480 3.384 3.232 0.0 481 3.523 3.367 0.0 483 3.564 3.445 0.0 484 3.489 3.291 0.0 485 3.489 3.276 0.0 486 2.103 1.43 0.0 487 1.991 1.812 0.0 488 2.577 2.497 0.0 489 0.927 0.74 0.0 490 1.61 0.763 0.0 491 1.65 0.765 0.0 492 7.587 1.376 0.0 493 7.76 1.397 0.0 494 7.761 1.838 0.0 495 7.47 1.811 0.0 496 7.761 0.85 0.0 497 7.761 0.806 0.0 498 7.754 0.761 0.0 499 8.168 0.926 0.0 500 8.167 1.503 0.0 501 7.978 1.5 0.0 502 8.275 1.798 0.0 503 8.167 1.797 0.0 504 8.112 1.792 0.0 505 7.984 1.792 0.0 506 8.11 1.714 0.0 507 8.275 1.607 0.0 508 8.224 1.93 0.0 509 8.178 1.924 0.0 510 8.166 1.856 0.0 511 8.225 1.848 0.0 512 8.19 2.073 0.0 513 8.189 2.167 0.0 514 8.017 2.23 0.0 515 8.052 2.074 0.0 516 8.017 2.545 0.0 517 8.042 2.497 0.0 518 7.985 2.781 0.0 519 7.985 2.71 0.0 520 8.325 4.009 0.0 522 8.287 4.072 0.0 523 3.757 3.707 0.0 524 8.091 0.966 0.0 526 7.571 3.625 0.0 527 7.588 1.859 0.0 528 7.587 0.827 0.0 529 7.984 1.926 0.0 530 7.974 3.836 0.0 531 7.975 3.66 0.0 532 4.3 3.753 0.0 533 4.29 3.743 0.0 534 4.3 3.801 0.0 535 4.29 3.794 0.0 536 7.76 3.899 0.0 537 7.762 4.443 0.0 538 7.929 4.443 0.0 539 8.096 4.444 0.0 540 7.21 7.124 0.0 541 7.929 2.954 0.0 542 7.929 2.868 0.0 543 7.893 4.006 0.0 544 7.893 3.786 0.0 545 7.587 4.126 0.0 546 8.167 4.125 0.0 547 8.189 4.072 0.0 548 8.196 4.169 0.0 550 8.225 1.196 0.0 551 8.099 1.1 0.0 552 8.275 1.133 0.0 553 8.273 1.301 0.0 555 8.683 2.381 0.0 556 8.684 4.115 0.0 557 8.112 1.431 0.0 559 7.975 7.956 0.0 561 8.685 8.263 0.0 562 8.684 8.222 0.0 563 8.266 8.683 0.0 564 8.225 8.683 0.0 565 8.263 8.222 0.0 566 8.264 7.671 0.0 567 8.685 7.671 0.0 568 7.956 7.808 0.0 569 7.976 7.808 0.0 570 7.976 7.892 0.0 571 8.266 3.027 0.0 572 8.266 2.941 0.0 573 8.175 1.375 0.0 574 8.109 1.373 0.0 575 7.761 1.098 0.0 576 7.47 1.452 0.0 577 7.47 1.156 0.0 578 7.47 2.166 0.0 579 7.469 1.139 0.0 580 8.325 3.964 0.0 581 8.275 0.926 0.0 582 8.178 0.863 0.0 583 8.11 0.862 0.0 584 7.982 0.856 0.0 585 8.169 0.826 0.0 586 8.177 0.753 0.0 587 8.109 0.757 0.0 588 7.983 0.756 0.0 589 8.276 0.699 0.0 590 8.166 0.698 0.0 591 7.807 1.905 0.0 592 7.854 1.839 0.0 593 7.854 2.146 0.0 594 6.676 0.75 0.0 595 6.674 0.767 0.0 596 6.591 2.545 0.0 597 6.614 2.444 0.0 598 6.614 2.33 0.0 599 6.591 2.232 0.0 600 7.814 4.371 0.0 601 7.814 3.898 0.0 602 7.984 4.173 0.0 603 7.984 4.125 0.0 604 7.984 3.512 0.0 605 7.983 3.468 0.0 606 7.984 2.962 0.0 608 8.324 1.874 0.0 609 8.053 3.538 0.0 610 8.054 3.123 0.0 611 8.05 3.856 0.0 613 8.051 2.162 0.0 614 8.179 0.927 0.0 615 8.177 3.647 0.0 616 7.74 1.133 0.0 617 7.739 1.43 0.0 618 7.841 3.579 0.0 619 7.327 3.76 0.0 620 7.327 6.903 0.0 621 7.211 6.887 0.0 622 7.164 6.887 0.0 623 7.214 7.03 0.0 624 7.206 7.082 0.0 625 7.029 6.887 0.0 626 7.219 6.613 0.0 627 6.943 6.676 0.0 628 7.06 6.778 0.0 629 7.214 6.814 0.0 631 8.166 7.082 0.0 632 8.291 7.082 0.0 633 8.286 7.208 0.0 638 7.366 6.948 0.0 640 7.361 6.941 0.0 641 4.581 3.721 0.0 642 4.765 3.692 0.0 643 8.097 7.827 0.0 644 8.196 8.097 0.0 645 8.197 8.04 0.0 646 8.197 7.927 0.0 647 8.097 7.927 0.0 648 8.04 7.926 0.0 649 8.096 8.041 0.0 650 8.278 3.461 0.0 651 8.275 3.358 0.0 652 7.966 7.927 0.0 653 7.927 7.762 0.0 654 7.966 7.762 0.0 655 7.956 7.891 0.0 656 7.854 7.327 0.0 ; 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 . 'not observed' 9.9159 ppm . . . . . . 54000 1 2 . . H 1 H . 'not observed' 9.9159 ppm . . . . . . 54000 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 54000 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 54000 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name 'TZP NOESY' _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _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 NOESY_80ms_peaks.txt _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # 2D 1H-1H NOESY, mixing time 80 ms; filtered run8b input list # Height: CCPN peak height scaled by 1e-6; not integrated volume. No atom assignments asserted. peak_id H1_ppm H2_ppm height_scaled_1e-6 2 8.685 1.224 0.0 3 8.685 1.2 0.0 7 8.268 1.224 0.0 8 8.268 1.2 0.0 9 8.328 7.974 0.0 10 8.227 7.678 0.0 11 8.277 7.591 0.0 12 8.092 7.833 0.0 13 8.093 7.678 0.0 14 7.985 7.572 0.0 15 8.093 7.17 0.0 16 8.169 7.165 0.0 17 8.044 6.947 0.0 18 8.268 4.502 0.0 19 8.199 4.449 0.0 20 8.044 4.449 0.0 21 7.811 4.376 0.0 22 7.962 4.372 0.0 23 8.201 4.347 0.0 24 8.101 4.347 0.0 25 8.044 4.309 0.0 26 7.931 4.309 0.0 27 7.857 4.284 0.0 28 7.833 4.265 0.0 29 8.101 4.265 0.0 30 7.329 4.265 0.0 31 7.961 4.251 0.0 32 8.093 4.207 0.0 33 7.675 4.207 0.0 34 8.29 4.183 0.0 35 7.588 4.178 0.0 36 8.101 4.168 0.0 37 7.833 4.168 0.0 38 8.055 4.129 0.0 39 8.268 4.12 0.0 40 7.472 4.096 0.0 41 8.328 4.076 0.0 42 7.931 4.062 0.0 43 7.761 4.062 0.0 44 8.093 4.028 0.0 45 7.675 4.028 0.0 46 8.18 4.013 0.0 47 8.017 4.008 0.0 48 7.98 4.008 0.0 49 7.972 3.97 0.0 50 8.227 3.955 0.0 51 7.571 3.931 0.0 52 7.742 3.916 0.0 53 8.226 3.907 0.0 54 7.675 3.907 0.0 55 8.198 3.858 0.0 56 7.931 3.863 0.0 57 8.101 3.858 0.0 58 7.961 3.839 0.0 59 7.811 3.839 0.0 60 8.227 3.81 0.0 61 7.675 3.81 0.0 62 7.81 3.805 0.0 63 7.762 3.805 0.0 64 7.932 3.795 0.0 65 7.979 3.791 0.0 66 7.857 3.766 0.0 67 8.101 3.761 0.0 68 7.961 3.665 0.0 69 8.111 3.65 0.0 70 8.277 3.631 0.0 71 7.587 3.631 0.0 72 7.742 3.582 0.0 73 7.844 3.529 0.0 74 7.571 3.515 0.0 75 7.812 3.495 0.0 76 8.168 3.466 0.0 77 7.842 3.369 0.0 78 8.168 3.364 0.0 79 7.985 3.364 0.0 80 7.845 3.364 0.0 81 7.812 3.282 0.0 82 7.741 3.156 0.0 83 8.293 3.147 0.0 84 7.741 3.132 0.0 85 8.093 3.118 0.0 86 7.833 3.118 0.0 87 8.044 2.958 0.0 88 8.093 2.953 0.0 89 7.985 2.929 0.0 90 8.044 2.871 0.0 91 7.816 2.788 0.0 92 7.817 2.716 0.0 93 7.979 4.376 0.0 94 7.978 4.251 0.0 95 7.856 4.265 0.0 96 7.575 4.178 0.0 97 7.812 2.173 0.0 99 8.316 3.97 0.0 106 8.685 3.955 0.0 107 8.685 2.178 0.0 108 8.685 1.936 0.0 109 8.685 1.854 0.0 110 7.675 0.973 0.0 111 7.833 4.633 0.0 112 7.833 1.103 0.0 113 7.831 2.953 0.0 114 8.201 2.58 0.0 115 8.201 2.503 0.0 116 8.191 3.466 0.0 117 8.199 3.761 0.0 120 7.762 4.309 0.0 121 7.812 4.096 0.0 122 8.193 2.449 0.0 123 8.191 2.333 0.0 124 8.293 3.239 0.0 125 8.167 3.239 0.0 126 8.168 3.137 0.0 127 7.215 4.376 0.0 128 7.031 4.376 0.0 129 6.944 4.309 0.0 130 7.072 4.207 0.0 131 7.208 4.183 0.0 132 7.164 4.183 0.0 133 7.083 4.183 0.0 134 7.04 4.183 0.0 135 7.164 4.129 0.0 136 7.039 4.129 0.0 137 7.062 4.12 0.0 138 6.944 4.062 0.0 139 7.169 4.028 0.0 140 7.21 4.004 0.0 141 7.083 4.008 0.0 142 7.214 3.568 0.0 143 7.163 3.544 0.0 144 7.039 3.539 0.0 145 7.213 3.534 0.0 146 7.035 3.471 0.0 147 7.213 3.466 0.0 148 7.083 3.466 0.0 149 7.039 3.384 0.0 150 7.163 3.364 0.0 152 7.083 3.239 0.0 153 7.083 3.147 0.0 154 7.039 3.127 0.0 155 7.168 3.118 0.0 156 7.063 3.03 0.0 157 7.033 2.967 0.0 158 6.944 2.958 0.0 159 7.212 2.953 0.0 160 7.169 2.948 0.0 161 7.062 2.943 0.0 162 6.944 2.871 0.0 163 7.21 2.551 0.0 164 7.221 2.449 0.0 165 7.221 2.333 0.0 166 7.215 2.27 0.0 167 7.21 2.236 0.0 168 7.213 2.154 0.0 169 7.212 2.115 0.0 170 7.215 1.917 0.0 171 7.034 1.917 0.0 172 7.082 1.854 0.0 173 7.214 1.849 0.0 174 7.035 1.849 0.0 175 7.214 1.733 0.0 176 7.212 1.597 0.0 177 7.209 1.51 0.0 178 7.163 1.51 0.0 179 7.083 1.51 0.0 180 6.887 1.51 0.0 181 7.233 1.437 0.0 182 7.21 1.437 0.0 183 7.166 1.437 0.0 184 7.083 1.437 0.0 185 7.035 1.437 0.0 186 6.677 1.428 0.0 187 6.944 1.404 0.0 188 7.213 1.379 0.0 189 7.039 1.379 0.0 190 7.214 1.312 0.0 191 7.039 1.312 0.0 192 7.062 1.224 0.0 193 7.212 1.224 0.0 194 7.169 1.224 0.0 195 6.78 1.224 0.0 196 7.062 1.2 0.0 197 6.78 1.2 0.0 198 7.083 1.142 0.0 199 7.209 1.137 0.0 200 7.166 1.137 0.0 201 7.036 1.137 0.0 202 6.944 1.137 0.0 203 6.887 1.137 0.0 204 6.677 1.137 0.0 205 6.944 1.108 0.0 206 7.169 1.103 0.0 207 7.212 0.973 0.0 208 7.168 0.973 0.0 209 7.212 0.929 0.0 210 7.21 0.861 0.0 211 7.167 0.769 0.0 212 6.944 0.769 0.0 213 7.209 0.75 0.0 214 7.083 0.702 0.0 215 7.207 0.702 0.0 216 7.163 0.687 0.0 217 7.033 0.687 0.0 218 6.887 0.687 0.0 219 7.195 0.658 0.0 220 4.64 1.312 0.0 221 4.578 1.786 0.0 222 4.583 2.169 0.0 223 4.641 3.728 0.0 224 4.64 3.563 0.0 225 4.63 3.118 0.0 226 4.63 2.948 0.0 227 4.58 3.452 0.0 228 4.579 3.568 0.0 229 4.345 3.858 0.0 230 4.37 3.839 0.0 231 4.246 3.839 0.0 232 4.37 3.81 0.0 233 4.259 3.766 0.0 234 4.345 3.761 0.0 235 4.259 3.708 0.0 236 4.246 3.67 0.0 237 4.204 4.028 0.0 238 4.18 3.234 0.0 239 4.18 3.142 0.0 240 4.126 3.127 0.0 241 4.118 3.03 0.0 242 4.307 2.958 0.0 243 4.118 2.943 0.0 244 4.307 2.871 0.0 245 4.373 2.783 0.0 246 4.373 2.716 0.0 247 4.445 2.58 0.0 248 4.443 2.503 0.0 249 4.372 2.27 0.0 250 4.279 2.149 0.0 251 4.372 1.912 0.0 252 4.372 1.849 0.0 253 4.279 1.844 0.0 254 4.445 1.844 0.0 255 4.373 1.433 0.0 256 4.307 1.404 0.0 257 4.443 0.813 0.0 258 3.967 1.142 0.0 259 3.527 1.137 0.0 260 3.462 1.142 0.0 261 4.006 1.137 0.0 262 3.911 1.137 0.0 263 3.579 1.137 0.0 264 4.173 1.132 0.0 265 3.941 1.132 0.0 266 3.861 1.132 0.0 267 3.589 1.132 0.0 268 3.626 1.123 0.0 269 3.578 1.118 0.0 270 4.264 1.103 0.0 271 4.166 1.103 0.0 272 3.803 1.103 0.0 273 3.647 1.103 0.0 274 4.204 0.973 0.0 275 4.025 0.973 0.0 276 3.462 0.929 0.0 277 3.965 0.929 0.0 278 3.861 0.929 0.0 279 4.013 0.866 0.0 280 3.9 0.866 0.0 281 3.648 0.866 0.0 282 3.803 0.856 0.0 283 4.173 0.832 0.0 284 3.861 0.832 0.0 285 3.626 0.832 0.0 286 3.803 0.813 0.0 287 4.057 0.769 0.0 288 3.578 0.769 0.0 289 3.648 0.76 0.0 290 3.9 0.755 0.0 291 3.58 0.75 0.0 292 3.862 0.745 0.0 293 3.626 0.745 0.0 294 3.463 0.706 0.0 295 3.359 0.687 0.0 296 3.803 2.788 0.0 297 3.803 2.716 0.0 298 4.002 2.551 0.0 299 3.861 2.449 0.0 300 3.95 2.386 0.0 301 3.861 2.333 0.0 302 4.003 2.236 0.0 303 3.967 2.227 0.0 304 3.951 2.178 0.0 305 4.092 2.169 0.0 306 3.861 2.169 0.0 307 4.002 2.154 0.0 308 4.002 2.115 0.0 309 4.074 2.077 0.0 310 3.861 2.077 0.0 311 4.094 1.994 0.0 312 3.95 1.936 0.0 313 3.999 1.936 0.0 314 3.9 1.931 0.0 315 3.724 1.931 0.0 316 3.648 1.926 0.0 317 3.965 1.888 0.0 319 3.626 1.864 0.0 320 4.177 1.854 0.0 321 3.951 1.854 0.0 322 3.803 1.844 0.0 323 3.941 1.83 0.0 324 4.094 1.815 0.0 325 3.998 1.796 0.0 326 3.648 1.718 0.0 327 4.057 1.655 0.0 328 3.9 1.655 0.0 329 3.9 1.617 0.0 330 3.862 1.612 0.0 331 3.626 1.612 0.0 332 3.772 1.602 0.0 333 3.999 1.592 0.0 334 3.803 1.549 0.0 335 3.999 1.539 0.0 336 3.772 1.529 0.0 337 3.965 1.505 0.0 338 3.999 1.5 0.0 339 3.648 1.5 0.0 340 3.901 1.467 0.0 342 3.939 1.437 0.0 343 4.176 1.437 0.0 344 4.013 1.437 0.0 345 3.9 1.404 0.0 346 4.175 1.379 0.0 347 4.128 1.379 0.0 348 4.0 1.379 0.0 349 3.965 1.36 0.0 350 3.724 1.312 0.0 351 3.559 1.931 0.0 352 3.562 1.83 0.0 353 3.563 1.825 0.0 354 3.562 1.733 0.0 355 3.559 1.312 0.0 356 3.463 2.227 0.0 357 3.451 2.169 0.0 358 3.383 2.149 0.0 359 3.469 1.917 0.0 361 3.232 1.854 0.0 362 3.467 1.849 0.0 363 3.448 1.83 0.0 364 3.359 1.801 0.0 365 3.45 1.786 0.0 366 3.45 1.786 0.0 367 3.448 1.733 0.0 368 3.232 1.602 0.0 369 3.462 1.51 0.0 370 3.36 1.505 0.0 371 3.154 1.496 0.0 372 3.129 1.496 0.0 373 3.129 1.36 0.0 374 3.462 1.307 0.0 375 3.359 1.307 0.0 376 2.926 2.149 0.0 377 2.964 1.917 0.0 378 2.964 1.849 0.0 379 2.836 1.592 0.0 380 2.849 1.539 0.0 381 2.849 1.5 0.0 382 2.835 1.442 0.0 383 3.469 2.967 0.0 384 3.772 3.384 0.0 385 3.772 3.234 0.0 386 3.928 3.519 0.0 387 4.057 3.863 0.0 388 4.056 3.795 0.0 389 4.005 3.791 0.0 390 4.013 3.791 0.0 391 4.177 3.529 0.0 392 4.126 3.534 0.0 393 4.004 3.239 0.0 394 4.004 3.147 0.0 400 2.134 1.161 0.0 401 2.226 1.142 0.0 402 2.111 1.142 0.0 403 2.223 0.929 0.0 404 1.926 0.866 0.0 405 1.434 0.866 0.0 406 1.841 0.856 0.0 407 1.543 0.856 0.0 408 1.375 0.856 0.0 409 1.859 0.832 0.0 410 1.546 0.813 0.0 411 1.715 0.764 0.0 412 1.461 0.764 0.0 413 1.926 0.76 0.0 414 1.399 0.76 0.0 415 1.612 0.75 0.0 416 1.86 0.745 0.0 417 1.506 0.702 0.0 418 1.728 1.602 0.0 419 1.882 1.505 0.0 420 1.796 1.505 0.0 421 1.847 1.442 0.0 422 1.934 1.379 0.0 423 1.794 1.379 0.0 424 1.797 1.307 0.0 425 1.716 1.103 0.0 426 1.609 1.123 0.0 427 1.546 1.103 0.0 428 1.653 1.462 0.0 429 1.594 1.534 0.0 430 1.506 1.36 0.0 433 1.856 1.607 0.0 434 1.826 1.602 0.0 435 1.926 1.723 0.0 436 1.927 1.791 0.0 437 1.931 1.854 0.0 438 1.825 1.733 0.0 439 2.162 2.004 0.0 440 2.17 1.999 0.0 441 2.167 1.931 0.0 442 2.268 1.907 0.0 443 2.207 1.888 0.0 444 2.268 1.849 0.0 445 2.147 1.844 0.0 446 2.167 1.786 0.0 447 2.386 1.854 0.0 448 2.377 2.178 0.0 449 2.446 2.173 0.0 450 2.332 2.173 0.0 451 2.332 2.077 0.0 452 2.446 2.338 0.0 453 2.547 2.236 0.0 454 8.326 1.442 0.0 455 8.3 1.442 0.0 456 8.278 1.864 0.0 457 8.169 2.227 0.0 458 7.985 2.154 0.0 459 8.111 1.931 0.0 460 7.969 1.888 0.0 461 8.18 1.433 0.0 462 8.168 1.142 0.0 463 8.017 1.433 0.0 464 7.985 1.437 0.0 465 7.985 1.379 0.0 466 7.896 1.312 0.0 467 7.472 2.135 0.0 468 8.277 0.832 0.0 469 8.277 0.745 0.0 470 7.857 3.708 0.0 471 3.764 3.708 0.0 472 3.837 3.67 0.0 473 3.854 3.761 0.0 474 3.726 3.563 0.0 475 3.902 3.81 0.0 476 3.114 2.953 0.0 477 3.027 2.948 0.0 478 2.955 2.871 0.0 479 2.783 2.716 0.0 480 3.383 3.234 0.0 481 3.525 3.369 0.0 483 3.565 3.452 0.0 484 3.491 3.287 0.0 485 3.491 3.282 0.0 486 2.106 1.433 0.0 487 1.992 1.815 0.0 488 2.578 2.503 0.0 489 0.928 0.745 0.0 490 1.615 0.764 0.0 491 1.653 0.769 0.0 492 7.588 1.379 0.0 493 7.762 1.404 0.0 494 7.764 1.844 0.0 495 7.472 1.815 0.0 496 7.762 0.856 0.0 497 7.762 0.813 0.0 498 7.756 0.764 0.0 499 8.168 0.929 0.0 500 8.169 1.505 0.0 501 7.98 1.505 0.0 502 8.277 1.805 0.0 503 8.169 1.801 0.0 504 8.112 1.796 0.0 505 7.985 1.796 0.0 506 8.112 1.718 0.0 507 8.277 1.612 0.0 508 8.227 1.936 0.0 509 8.18 1.926 0.0 510 8.169 1.859 0.0 511 8.227 1.854 0.0 512 8.191 2.077 0.0 513 8.19 2.173 0.0 514 8.019 2.236 0.0 515 8.054 2.077 0.0 516 8.019 2.551 0.0 517 8.043 2.503 0.0 518 7.986 2.783 0.0 519 7.986 2.716 0.0 520 8.326 4.013 0.0 522 8.291 4.076 0.0 523 3.76 3.708 0.0 524 8.093 0.973 0.0 526 7.576 3.631 0.0 527 7.588 1.864 0.0 528 7.588 0.832 0.0 529 7.982 1.926 0.0 530 7.969 3.839 0.0 531 7.969 3.665 0.0 532 4.305 3.757 0.0 533 4.291 3.747 0.0 534 4.305 3.8 0.0 535 4.296 3.8 0.0 536 7.755 3.902 0.0 537 7.762 4.449 0.0 538 7.931 4.449 0.0 539 8.1 4.449 0.0 540 7.21 7.131 0.0 541 7.931 2.958 0.0 542 7.931 2.871 0.0 543 7.896 4.008 0.0 544 7.896 3.791 0.0 545 7.588 4.129 0.0 546 8.169 4.129 0.0 547 8.19 4.076 0.0 548 8.198 4.173 0.0 550 8.227 1.2 0.0 551 8.101 1.103 0.0 552 8.277 1.137 0.0 553 8.274 1.307 0.0 555 8.685 2.386 0.0 556 8.686 4.12 0.0 557 8.112 1.437 0.0 559 7.971 7.959 0.0 561 8.686 8.269 0.0 562 8.686 8.226 0.0 563 8.268 8.69 0.0 564 8.227 8.69 0.0 565 8.259 8.226 0.0 566 8.259 7.674 0.0 567 8.684 7.674 0.0 568 7.961 7.814 0.0 569 7.972 7.814 0.0 570 7.98 7.896 0.0 571 8.268 3.03 0.0 572 8.268 2.943 0.0 573 8.174 1.379 0.0 574 8.111 1.379 0.0 575 7.762 1.103 0.0 576 7.472 1.457 0.0 577 7.472 1.161 0.0 578 7.472 2.159 0.0 579 7.472 1.142 0.0 580 8.326 3.97 0.0 581 8.279 0.929 0.0 582 8.18 0.866 0.0 583 8.111 0.866 0.0 584 7.984 0.861 0.0 585 8.17 0.832 0.0 586 8.178 0.75 0.0 587 8.111 0.76 0.0 588 7.985 0.76 0.0 589 8.278 0.702 0.0 590 8.168 0.702 0.0 591 7.811 1.912 0.0 592 7.857 1.844 0.0 593 7.857 2.149 0.0 594 6.677 0.755 0.0 595 6.677 0.769 0.0 596 6.593 2.551 0.0 597 6.616 2.449 0.0 598 6.616 2.333 0.0 599 6.593 2.236 0.0 600 7.811 4.376 0.0 601 7.812 3.902 0.0 602 7.985 4.178 0.0 603 7.985 4.129 0.0 604 7.985 3.515 0.0 605 7.985 3.471 0.0 606 7.985 2.963 0.0 608 8.326 1.878 0.0 609 8.054 3.544 0.0 610 8.055 3.127 0.0 611 8.052 3.858 0.0 613 8.046 2.164 0.0 614 8.174 0.929 0.0 615 8.179 3.65 0.0 616 7.742 1.137 0.0 617 7.743 1.423 0.0 618 7.844 3.578 0.0 619 7.329 3.766 0.0 620 7.329 6.909 0.0 621 7.212 6.889 0.0 622 7.164 6.894 0.0 623 7.215 7.035 0.0 624 7.207 7.088 0.0 625 7.03 6.889 0.0 626 7.221 6.618 0.0 627 6.944 6.681 0.0 628 7.06 6.783 0.0 629 7.217 6.817 0.0 631 8.168 7.088 0.0 632 8.293 7.088 0.0 633 8.29 7.209 0.0 638 7.363 6.947 0.0 640 7.363 6.947 0.0 641 4.584 3.723 0.0 642 4.768 3.699 0.0 643 8.097 7.833 0.0 644 8.198 8.1 0.0 645 8.199 8.046 0.0 646 8.198 7.93 0.0 647 8.099 7.93 0.0 648 8.043 7.93 0.0 649 8.093 8.046 0.0 650 8.282 3.466 0.0 651 8.277 3.364 0.0 652 7.961 7.93 0.0 653 7.931 7.766 0.0 654 7.961 7.766 0.0 655 7.961 7.896 0.0 656 7.857 7.33 0.0 ; 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 . 'not observed' 9.9159 ppm . . . . . . 54000 2 2 . . H 1 H . 'not observed' 9.9159 ppm . . . . . . 54000 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 54000 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 54000 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name 'TZP TOCSY' _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _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 TOCSY_60ms_peaks.txt _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Observed peak coordinates from existing CCPN export: spectrum tocsy_60ms, peak list 1. # Height: original arbitrary units; not integrated volume. No atom assignments asserted. peak_id H1_ppm H2_ppm height_au 2 8.682579557931085 2.3809844897058103 13799593984.0 3 8.682564578945282 2.1732494871220935 14558620672.0 4 8.682531444172744 1.9336655037082005 28795207680.0 5 8.682631901267413 1.8483992800747329 17024396288.0 6 7.4692043750264325 2.1672205099809756 171003363328.0 7 7.4691780371303125 1.992413196842457 91599757312.0 8 7.469164637310092 1.8118217788116038 149946040320.0 9 7.89232169730411 4.638357373937961 10403919872.0 10 8.089939697097535 4.630138860631769 9449286656.0 11 8.223743403366148 3.9048145017390983 66571403264.0 12 8.22377691676903 3.806002657497364 64009912320.0 14 8.265978729375739 4.498848581082817 67179569152.0 18 8.266477212384599 1.2227556066270773 4911975424.0 19 8.265647573274247 1.1971636769283722 13930846208.0 22 7.6731914543587045 0.966908242479211 90674905088.0 23 7.830498828543069 1.1007741226207672 27077455872.0 24 7.699242323282542 1.2138296271406617 47103164416.0 25 7.81959611988311 1.246339745034525 42367410176.0 26 7.860470576289002 1.2407262096490568 32811612160.0 27 7.892410532294198 1.3074336083970874 142624505856.0 28 7.852810819786727 1.2735771998993073 11827617792.0 29 7.738568544628159 1.482875825750006 19720691712.0 30 8.089882847136623 3.112732141538162 21928183808.0 31 8.089893116330341 2.94667970391014 24794552320.0 32 8.119374729404756 4.256478150766616 29670453248.0 33 8.119440158575166 3.7700356376370894 48926167040.0 34 8.098316680477817 4.344314819617334 28323889152.0 35 8.08655613859921 3.7661183027026643 14886735872.0 36 7.978589638304367 4.007197065613868 16699628544.0 37 7.970428402072584 4.299438302234213 33831442432.0 38 7.938950328912572 4.29023390708275 36750897152.0 39 7.95895823215106 4.245756964766018 48264605696.0 40 7.854895357601725 4.259696811132706 464747331584.0 41 7.831115922124613 4.262759884440814 109576404992.0 42 7.809394849331252 4.369107302512535 46130216960.0 43 7.830270759170158 4.165213842995887 22811052032.0 44 7.673269032022224 4.203132847728676 308287242240.0 45 7.6732518782206665 4.0232211034873115 74638925824.0 46 7.469218532107343 4.0924976938167585 514835808256.0 47 7.841381945968631 3.939473670055893 18498775040.0 48 7.971177501429591 3.799854596495631 35664384000.0 49 7.939048855915977 3.794170971785183 33502300160.0 50 7.854975631852085 3.7615728154101866 290274770944.0 51 7.970513937899492 3.7527248245397375 30804066304.0 52 7.938951945017699 3.743023964202102 31971065856.0 53 7.8549399113113445 3.7037603115208224 285661888512.0 66 7.840933184165533 3.526314077636478 1046281125888.0 67 7.8091452834514365 3.4922209593751643 931234381824.0 68 7.84105011918351 3.3643867668138956 1042263900160.0 70 7.738693892050501 3.152361960929781 69979045888.0 71 7.738640052662568 3.128539358130377 69843288064.0 72 7.327531254937469 6.903769166787419 527453487104.0 73 7.232239444654556 7.081170003124397 86587506688.0 74 7.205220200921412 7.082462213078973 114039709696.0 75 7.21011421282805 7.166260100735264 1500883976192.0 76 7.061083370123923 6.778005084839811 3486629232640.0 77 6.942967646520004 6.676141586227049 843012177920.0 78 8.097885791643058 1.1006951389457869 3263004416.0 79 8.090125080516607 0.9667043338779435 3325039360.0 80 7.588350543420128 1.3770521677256853 6546118144.0 81 7.738600465013132 1.3541232745243774 4979326464.0 82 7.809305980864701 2.1690414818283186 6192510464.0 83 7.986097536334061 4.31828228886924 8195547648.0 84 8.019439204959768 4.309381490609418 8324260352.0 85 7.966804344044206 4.407693764434416 3742446336.0 86 7.938031217604967 4.390187536522598 4293808128.0 87 8.19177066813154 4.35819450185324 12707623936.0 88 8.197157332370614 4.44330008117404 7729751552.0 89 8.332574891607905 4.4388740748422935 4716168192.0 90 7.698959264778338 4.412119089693287 9592527872.0 91 7.588284801417938 4.173058533870882 3347444224.0 92 7.738958076755547 3.912511243961557 3794594304.0 93 7.809055814717267 3.830330866866153 7786061312.0 94 7.80929708480835 3.8057599067687993 8128355840.0 96 7.959215511469774 3.6652209786875147 2428925952.0 97 7.165481935103992 3.113541237643633 3022919680.0 98 7.0612961072766245 3.029561442925832 5005795328.0 99 7.165236859687707 2.9450508361704753 3688476416.0 100 7.060646276022659 2.9397976079599015 6325477888.0 101 6.954994608523355 3.491044505259003 7525308928.0 102 6.954835980879014 3.2823520342668626 6761772544.0 103 7.06132816156745 1.222320311019947 5762037760.0 104 7.208170576292876 1.133658465817748 3451885056.0 105 6.7785055348331 1.2233760570898413 3122195968.0 106 8.3329187295172 3.8416113175894213 3253900288.0 107 8.333159815462544 3.794702397942687 3637875200.0 108 8.052723328699361 3.928193678768225 4309133824.0 109 8.266066467723064 4.11680130491116 2705033472.0 110 6.76038654911892 3.875232547006095 2764785408.0 112 7.0608795861936215 4.116591099271703 3586486528.0 114 6.778667484727837 3.028809520002297 2384488448.0 115 6.675508236890271 2.953051581619578 3018098688.0 116 6.778174177872826 2.940080398652399 3688530944.0 117 6.675818482900148 2.8700763763182495 2655630848.0 118 7.758116714441281 0.8504634261267436 1313062272.0 119 7.759367963057063 0.8058972517198071 460740576.0 120 8.317281723022461 3.7755508422851562 -35253036.0 121 8.310673713684082 3.9698247909545894 178204.609375 128 8.68264499171894 3.9499109641037853 127322226688.0 129 8.099327333174417 3.854238108554121 7253837312.0 130 8.099194526672363 3.756663799285889 7020767744.0 131 8.197686497135301 2.495859811712243 863814656.0 132 8.196176747309895 2.579902051577775 743638208.0 133 8.042459487915039 4.305678367614746 3378383616.0 134 6.942545723028436 2.9514307897881036 1750427136.0 135 6.94267988284116 2.8703182472289406 1317723648.0 137 8.041097640991211 2.8686914443969727 245752000.0 138 8.04159164428711 2.953833818435669 749713152.0 139 4.173409287509375 1.3761680058458046 145963057152.0 140 4.263007813390626 1.100906146866003 157977853952.0 141 4.165460774577964 1.1009017879996046 650336862208.0 142 4.202977676194201 0.9670103410749453 362173005824.0 143 4.023326406542258 0.967024451981422 1071726592000.0 144 4.092540532099839 2.168360879932742 273853235200.0 145 4.27882917321142 2.146833149876203 107960672256.0 146 4.092637442998118 1.992737359826195 200137293824.0 147 4.278865484784894 1.844067120967689 121823485952.0 148 4.092533846042059 1.8117117359048116 235004657664.0 149 3.949695239418939 2.380833370024143 85098086400.0 150 3.949863374378868 2.173206230914019 104074838016.0 151 3.949889130477143 1.9339477957168296 74598277120.0 152 3.949872276809394 1.8481453576372404 61566410752.0 153 4.116934521564725 3.0279873657674026 128189702144.0 154 4.116832970136013 2.941385269636281 141573799936.0 155 4.259427610683581 3.7623820315691816 573756145664.0 156 4.259693228527566 3.7034791646381113 544640303104.0 157 3.9396613321368124 3.5272812992393403 62400561152.0 158 3.9396687385157354 3.367171751141064 74755923968.0 159 4.34446873742321 3.8529887623249452 24526624768.0 160 4.3444003351965454 3.755843177878062 26233397248.0 161 4.692084539483721 4.317648644062478 18515175424.0 162 4.629864293559263 3.11279880010283 36094689280.0 163 4.629827430201325 2.9465100128718458 40696451072.0 164 4.638103751587895 1.307560419548929 279542824960.0 165 4.412626595139814 1.2140250304115194 42561863680.0 166 4.547439078845899 1.2407092948001854 51934363648.0 167 4.512173591751313 1.246171727819398 76492177408.0 168 4.368057809568737 3.8336897636002436 37412261888.0 169 4.368838067432585 3.804164767338067 30999668736.0 170 4.438295145825522 3.7946997925503507 12594227200.0 171 4.438890263551837 3.839274170999526 15260176384.0 172 4.278740557549885 3.3842422401712025 13749713920.0 173 4.278830073612848 3.2324669323585127 13949114368.0 174 4.202968836099158 4.023350403441048 102844661760.0 175 4.2630200069038064 4.1653034502533535 52849766400.0 176 8.085528741321959 4.305527114513283 8715965440.0 177 8.274601703003245 3.6270002494363105 594290240.0 178 8.272792161636591 0.8283523906294148 776634432.0 180 8.27603243856311 0.7390422563992853 239429184.0 182 8.274728810825815 1.3762548218588453 299104928.0 183 8.27543685303208 1.1317711540093187 500536288.0 184 8.266431947588725 1.865382226998885 235853072.0 185 1.860185448139641 0.8273296996811639 14752915456.0 186 7.978666305541992 3.7879812717437744 19408992256.0 187 8.166900040781664 3.8425802626529655 9293277184.0 188 8.166915795497928 3.88865380832487 9155356672.0 189 8.191510812856691 3.8371888805412833 4423284224.0 190 8.191596430066037 3.7481393952090554 3762234368.0 191 8.165575639167328 3.767460385661448 7773713920.0 192 8.165764553776102 4.256756459076108 3068552192.0 193 8.176917286019936 1.4300999665883118 1085702784.0 197 7.809438228607178 3.2875211238861084 391409827840.0 198 7.809438228607178 3.2693891525268555 392051818496.0 199 4.335882054590682 3.6479702131305034 8261607424.0 200 4.344670747100953 3.588764310327143 7451354624.0 201 4.335858427133731 3.506866216005482 8571546112.0 202 4.344443431814239 2.21107247904931 17444052992.0 203 4.33640083357121 2.1920295891214656 18041812992.0 204 4.344765319264241 1.9592554848458672 16215647232.0 205 4.335628843239445 1.9239133897508354 15747673088.0 206 4.340912722038105 1.8678158135078498 17061193728.0 207 8.292442321777344 4.070335388183594 278402080.0 208 7.570796966552734 3.6247448921203613 47705460.0 209 7.983895778656006 1.9256377220153809 -40174004.0 211 7.974287986755371 3.836103916168213 2870920704.0 212 7.974697113037109 3.6597628593444824 657927040.0 213 4.245486359459794 3.6658760022563803 14798451712.0 214 4.245910864102122 3.835503184773563 17408509952.0 220 4.300004482269287 3.7527294158935542 48890486784.0 221 4.290421485900879 3.74280571937561 47552942080.0 222 4.300004482269287 3.8008604049682613 49382633472.0 223 4.290421485900879 3.794409990310669 48368078848.0 224 7.761397838592529 1.3979145288467407 1752225664.0 225 7.761397838592529 1.372190237045288 902428608.0 227 4.0569408921831105 3.857797873303119 2332776960.0 228 4.057523250579834 3.787771463394165 2606730752.0 229 7.760032653808594 3.898808002471924 222592064.0 231 7.210254192352295 7.124290943145752 28901670912.0 232 7.2102349843641615 2.945553768085875 2029483264.0 233 7.210004003693302 3.1168276335930223 1945088896.0 240 7.327391962836606 3.7656303878669726 -1431945856.0 241 7.3272726157817285 3.7048698461867735 -2859912704.0 242 8.325616836547852 1.4367061853408818 1142900608.0 243 3.7234930992126465 3.558049201965332 15175672832.0 244 4.007300853729248 3.788669109344482 14493169664.0 245 7.957301616668701 3.8389229774475098 3926269440.0 249 3.8035561721143853 0.8501706409783991 9849013248.0 250 3.802925708726001 1.8362507731135316 2672186880.0 251 1.838960782525822 0.8502600069744575 13984073728.0 252 4.370398070624083 1.9065764742469673 13774000128.0 253 4.370580314181767 2.26660167342799 14770276352.0 254 2.1321050805097332 1.4519890508249955 312464605184.0 255 2.109250761325132 1.4235311249122073 971834195968.0 256 2.1313633598269903 1.156487211293082 298645061632.0 257 2.109719514925826 1.14015956729311 751936864256.0 258 1.451694541015227 1.156688831951234 453808160768.0 259 1.4235609466228545 1.139070363229652 879804940288.0 260 7.469388961791992 1.1386742591857915 990839936.0 264 7.219155418301272 6.6144725902981945 15390835712.0 265 7.214616935670157 6.889865920584406 13341720576.0 266 7.3659471935269165 6.94800815378531 50343493632.0 267 7.361024634277577 6.941616838948641 51972169728.0 268 8.10940996602611 0.8648294486502035 461764928.0 269 8.107934951782227 0.7569108009338374 195461552.0 270 7.396150240547291 6.952204987175216 14184363008.0 273 4.764850187654155 3.4999518164224845 4427437056.0 274 4.764796648400033 3.407318794589207 4037774336.0 275 3.3840649268421332 3.231685628643776 10931841024.0 276 4.580751419067383 3.7210981845855717 6326879232.0 277 4.764737785233878 2.3031457374760493 9350211584.0 278 4.764836776290326 2.045577883971448 8077574656.0 279 4.7653496980441306 1.8397836481819447 3800849920.0 280 4.765058750638187 1.782953634625807 5096283136.0 281 8.08550837377992 3.8124648454699988 7747881984.0 282 8.087575035163496 3.8905089723392487 6438797824.0 283 7.965879440307617 7.927065849304199 1850839168.0 284 7.926928997039795 7.761651515960693 -109625256.0 285 7.965879440307617 7.761651515960693 88863392.0 286 7.955860614776611 7.89063835144043 436550912.0 ; 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 . 'not observed' 9.9159 ppm . . . . . . 54000 3 2 . . H 1 H . 'not observed' 9.9159 ppm . . . . . . 54000 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 54000 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 54000 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name 'TZP HMQC' _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HMQC' _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 HMQC_15N_peaks.txt _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Observed peak coordinates from existing CCPN export: spectrum hmqc15n, peak list 1. # Height: original arbitrary units; not integrated volume. No atom assignments asserted. peak_id H1_ppm N15_ppm height_au 3 7.983026345755068 110.27837799715907 506368736.0 4 7.974682662533153 109.44937547596868 1810318592.0 5 8.222140317981658 107.8334204385109 3378542336.0 7 7.80595367241105 113.21282706283289 1674806528.0 8 7.839036929186262 112.86925742052549 5490621952.0 9 7.670398427101793 112.27212961055064 4514929152.0 12 7.827260264553521 113.83847953612404 3068576000.0 18 7.324621817883374 107.4733756142929 8143179264.0 20 6.900824240413409 107.47370614224884 8061044224.0 22 7.567659842971695 104.90481003419045 381292672.0 24 8.68342192206241 116.5864427650311 5709295104.0 26 7.736452792187756 118.24788643964166 3885838080.0 27 7.807253625859183 118.0684802296762 5458714624.0 28 7.955999127993623 116.47319257316782 1944528128.0 29 7.926895171212831 115.65939111492496 651541376.0 30 8.096823161310045 117.10822433536262 2270577152.0 31 7.965937266355883 119.36696902398305 275450752.0 32 7.983994586689267 118.42514269031388 287414912.0 33 8.116776249204952 118.94241457683106 426495040.0 34 8.164388356173923 119.53384491746053 259948096.0 36 8.286896932139973 119.41116791385751 241622720.0 37 8.271125435587692 118.81384873675734 220591872.0 38 8.187769842667114 117.80329474655345 279454272.0 39 7.586747456329126 120.48880027813448 395944896.0 40 7.814360337560471 119.82981270916729 355607296.0 41 8.178327651198774 122.4413515230663 267420096.0 42 8.323190350978965 121.46612840300307 295269632.0 43 8.196164096128769 121.32193696712226 1357633024.0 44 8.05010129511322 121.24828150639092 264248800.0 45 8.086898042983714 120.8912528295071 3545937152.0 46 8.040296985266384 120.60212315593218 802561024.0 48 7.890756517531841 123.77833868274287 3167142144.0 50 7.758642545407334 122.40300873581214 347302560.0 51 7.467377137290047 127.85943131151907 5159556096.0 52 7.761448757364449 131.35707021790057 416313984.0 53 8.263600452779139 134.9831172039835 4820859392.0 54 7.215099298081469 110.21560756566245 2521530880.0 55 6.610853825455719 110.20943849385928 2398334464.0 56 8.164024550119876 118.81774456855075 191902960.0 57 8.016623283869805 117.08304243606095 301695328.0 60 7.850452319278283 114.44931551045663 4912387072.0 64 7.3610100143648864 107.73912183666604 706520192.0 67 6.9439849853515625 107.74430847167969 540595712.0 ; 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 . 'not observed' 9.9159 ppm . . . . . . 54000 4 2 . . N 15 Amide . 'not observed' 36.0489 ppm . . . . . . 54000 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 54000 4 stop_ save_