data_34801 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34801 _Entry.Title ; Solution NMR Structure of Lactamised Alpha-Synuclein 2-12 Peptide in 50% TFE. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-03-30 _Entry.Accession_date 2023-03-30 _Entry.Last_release_date 2023-05-11 _Entry.Original_release_date 2023-05-11 _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 NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _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 S. Allen S. G. . . 34801 2 C. Williams C. . . . 34801 3 R. Meade R. M. . . 34801 4 M. Crump M. P. . . 34801 5 J. Mason J. M. . . 34801 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'LIPID BINDING PROTEIN' . 34801 inhibitor . 34801 lactamised . 34801 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34801 spectral_peak_list 1 34801 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 44 34801 '15N chemical shifts' 13 34801 '1H chemical shifts' 94 34801 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 . . 2024-07-01 . original BMRB . 34801 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8OL8 'BMRB Entry Tracking System' 34801 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34801 _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 ; The N-terminal domain of alpha-Synuclein modulates lipid induced aggregation via competitive inhibition ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 R. Meade R. M. . . 34801 1 2 S. Allen S. G. . . 34801 1 3 C. Williams C. . . . 34801 1 4 T. Tang T. M.S. . . 34801 1 5 M. Crump M. P. . . 34801 1 6 J. Mason J. M. . . 34801 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34801 _Assembly.ID 1 _Assembly.Name ACE-ASP-VAL-PHE-MET-LYS-LYS-LEU-SER-LYS-ASP-LYS-NH2 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 unit_1 1 $entity_1 A A yes . . . . . . 34801 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34801 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XDVFMKKLSKDKX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1366.692 _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 0 ACE . 34801 1 2 1 ASP . 34801 1 3 2 VAL . 34801 1 4 3 PHE . 34801 1 5 4 MET . 34801 1 6 5 LYS . 34801 1 7 6 LYS . 34801 1 8 7 LEU . 34801 1 9 8 SER . 34801 1 10 9 LYS . 34801 1 11 10 ASP . 34801 1 12 11 LYS . 34801 1 13 12 NH2 . 34801 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 . ACE 1 1 34801 1 . ASP 2 2 34801 1 . VAL 3 3 34801 1 . PHE 4 4 34801 1 . MET 5 5 34801 1 . LYS 6 6 34801 1 . LYS 7 7 34801 1 . LEU 8 8 34801 1 . SER 9 9 34801 1 . LYS 10 10 34801 1 . ASP 11 11 34801 1 . LYS 12 12 34801 1 . NH2 13 13 34801 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34801 _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 . . . . . . . . . . . . . 34801 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 34801 _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' . . . . . . . . . . . . . . . . 34801 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 34801 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 . _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 . _Chem_comp.Processing_site EBI _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=O SMILES CACTVS 3.341 34801 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 34801 ACE CC=O SMILES_CANONICAL CACTVS 3.341 34801 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34801 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 34801 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 34801 ACE O=CC SMILES ACDLabs 10.04 34801 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 34801 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34801 ACE 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 C C C C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 34801 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 34801 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 34801 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 34801 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 34801 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 34801 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 34801 ACE 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 . DOUB C O N N 1 . 34801 ACE 2 . SING C CH3 N N 2 . 34801 ACE 3 . SING C H N N 3 . 34801 ACE 4 . SING CH3 H1 N N 4 . 34801 ACE 5 . SING CH3 H2 N N 5 . 34801 ACE 6 . SING CH3 H3 N N 6 . 34801 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34801 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _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 . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 . _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 34801 NH2 N SMILES ACDLabs 10.04 34801 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34801 NH2 [NH2] SMILES CACTVS 3.341 34801 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34801 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34801 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34801 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 34801 NH2 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 . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 34801 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34801 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34801 NH2 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 HN1 N N 1 . 34801 NH2 2 . SING N HN2 N N 2 . 34801 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34801 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM aSyn1-12, 20 mM potassium phosphate, 10 % v/v [U-99% 2H] D2O, 50 % v/v [U-100% 2H] 2,2,2-Trifluoroethanol, trifluoroethanol/water ; _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 aSyn1-12 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.2 . . . 34801 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM 0.2 . . . 34801 1 3 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' 0.2 . . . 34801 1 4 2,2,2-Trifluoroethanol '[U-100% 2H]' . . . . . . 50 . . '% v/v' 0.2 . . . 34801 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 34801 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 'ionic strength' 20 . mM 34801 1 pH 6.5 . pH 34801 1 pressure 1 . atm 34801 1 temperature 298 . K 34801 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34801 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.21 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34801 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34801 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34801 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version 2.3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34801 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34801 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34801 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34801 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34801 3 'peak picking' . 34801 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34801 _Software.ID 4 _Software.Type . _Software.Name DANGLE _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cheung MS, Maguire ML, Stevens TJ, Broadhurst RW.' . . 34801 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34801 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34801 _Software.ID 5 _Software.Type . _Software.Name TopSpin _Software.Version 3.6.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34801 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34801 5 processing . 34801 5 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 34801 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with a 1.7mm microcryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34801 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 700 . . . 34801 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 34801 _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-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34801 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34801 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34801 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34801 1 5 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34801 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 34801 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 C 13 DSS 'methyl protons' . . . . ppm 0 internal direct 0.25144953 . . . . . 34801 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 34801 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.10132912 . . . . . 34801 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 34801 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-13C HSQC' . . . 34801 1 2 '2D 1H-1H NOESY' . . . 34801 1 3 '2D 1H-1H TOCSY' . . . 34801 1 4 '2D 1H-15N HSQC' . . . 34801 1 5 '2D 1H-1H COSY' . . . 34801 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 ACE H1 H 1 2.098 0.000 . 1 . . . . A 0 ACE H1 . 34801 1 2 . 1 . 1 1 1 ACE H2 H 1 2.098 0.000 . 1 . . . . A 0 ACE H2 . 34801 1 3 . 1 . 1 1 1 ACE H3 H 1 2.098 0.000 . 1 . . . . A 0 ACE H3 . 34801 1 4 . 1 . 1 1 1 ACE CH3 C 13 24.995 0.000 . 1 . . . . A 0 ACE CH3 . 34801 1 5 . 1 . 1 2 2 ASP H H 1 7.935 0.006 . 1 . . . . A 1 ASP H . 34801 1 6 . 1 . 1 2 2 ASP HA H 1 4.539 0.002 . 1 . . . . A 1 ASP HA . 34801 1 7 . 1 . 1 2 2 ASP HB2 H 1 2.730 0.000 . 2 . . . . A 1 ASP HB2 . 34801 1 8 . 1 . 1 2 2 ASP HB3 H 1 2.771 0.003 . 2 . . . . A 1 ASP HB3 . 34801 1 9 . 1 . 1 2 2 ASP CA C 13 55.895 0.000 . 1 . . . . A 1 ASP CA . 34801 1 10 . 1 . 1 2 2 ASP CB C 13 41.944 0.000 . 1 . . . . A 1 ASP CB . 34801 1 11 . 1 . 1 2 2 ASP N N 15 126.491 0.000 . 1 . . . . A 1 ASP N . 34801 1 12 . 1 . 1 3 3 VAL H H 1 7.810 0.007 . 1 . . . . A 2 VAL H . 34801 1 13 . 1 . 1 3 3 VAL HA H 1 3.736 0.007 . 1 . . . . A 2 VAL HA . 34801 1 14 . 1 . 1 3 3 VAL HB H 1 1.993 0.004 . 1 . . . . A 2 VAL HB . 34801 1 15 . 1 . 1 3 3 VAL HG11 H 1 0.814 0.005 . 2 . . . . A 2 VAL HG11 . 34801 1 16 . 1 . 1 3 3 VAL HG12 H 1 0.814 0.005 . 2 . . . . A 2 VAL HG12 . 34801 1 17 . 1 . 1 3 3 VAL HG13 H 1 0.814 0.005 . 2 . . . . A 2 VAL HG13 . 34801 1 18 . 1 . 1 3 3 VAL HG21 H 1 0.902 0.004 . 2 . . . . A 2 VAL HG21 . 34801 1 19 . 1 . 1 3 3 VAL HG22 H 1 0.902 0.004 . 2 . . . . A 2 VAL HG22 . 34801 1 20 . 1 . 1 3 3 VAL HG23 H 1 0.902 0.004 . 2 . . . . A 2 VAL HG23 . 34801 1 21 . 1 . 1 3 3 VAL CA C 13 66.246 0.003 . 1 . . . . A 2 VAL CA . 34801 1 22 . 1 . 1 3 3 VAL CB C 13 32.539 0.020 . 1 . . . . A 2 VAL CB . 34801 1 23 . 1 . 1 3 3 VAL CG1 C 13 20.832 0.000 . 2 . . . . A 2 VAL CG1 . 34801 1 24 . 1 . 1 3 3 VAL CG2 C 13 21.287 0.000 . 2 . . . . A 2 VAL CG2 . 34801 1 25 . 1 . 1 3 3 VAL N N 15 118.591 0.000 . 1 . . . . A 2 VAL N . 34801 1 26 . 1 . 1 4 4 PHE H H 1 7.616 0.007 . 1 . . . . A 3 PHE H . 34801 1 27 . 1 . 1 4 4 PHE HA H 1 4.317 0.011 . 1 . . . . A 3 PHE HA . 34801 1 28 . 1 . 1 4 4 PHE HB2 H 1 3.180 0.006 . 2 . . . . A 3 PHE HB2 . 34801 1 29 . 1 . 1 4 4 PHE HB3 H 1 3.183 0.001 . 2 . . . . A 3 PHE HB3 . 34801 1 30 . 1 . 1 4 4 PHE HD1 H 1 7.232 0.007 . 1 . . . . A 3 PHE HD1 . 34801 1 31 . 1 . 1 4 4 PHE HD2 H 1 7.232 0.007 . 1 . . . . A 3 PHE HD2 . 34801 1 32 . 1 . 1 4 4 PHE HE1 H 1 7.300 0.009 . 1 . . . . A 3 PHE HE1 . 34801 1 33 . 1 . 1 4 4 PHE HE2 H 1 7.300 0.009 . 1 . . . . A 3 PHE HE2 . 34801 1 34 . 1 . 1 4 4 PHE HZ H 1 7.249 0.000 . 1 . . . . A 3 PHE HZ . 34801 1 35 . 1 . 1 4 4 PHE CA C 13 61.702 0.000 . 1 . . . . A 3 PHE CA . 34801 1 36 . 1 . 1 4 4 PHE CB C 13 39.309 0.000 . 1 . . . . A 3 PHE CB . 34801 1 37 . 1 . 1 4 4 PHE CG C 13 139.296 0.000 . 1 . . . . A 3 PHE CG . 34801 1 38 . 1 . 1 4 4 PHE CD1 C 13 132.147 0.000 . 1 . . . . A 3 PHE CD1 . 34801 1 39 . 1 . 1 4 4 PHE CD2 C 13 132.147 0.000 . 1 . . . . A 3 PHE CD2 . 34801 1 40 . 1 . 1 4 4 PHE CE1 C 13 132.011 0.000 . 1 . . . . A 3 PHE CE1 . 34801 1 41 . 1 . 1 4 4 PHE CE2 C 13 132.011 0.000 . 1 . . . . A 3 PHE CE2 . 34801 1 42 . 1 . 1 4 4 PHE CZ C 13 130.561 0.000 . 1 . . . . A 3 PHE CZ . 34801 1 43 . 1 . 1 4 4 PHE N N 15 120.894 0.000 . 1 . . . . A 3 PHE N . 34801 1 44 . 1 . 1 5 5 MET H H 1 8.072 0.006 . 1 . . . . A 4 MET H . 34801 1 45 . 1 . 1 5 5 MET HA H 1 4.224 0.002 . 1 . . . . A 4 MET HA . 34801 1 46 . 1 . 1 5 5 MET HB2 H 1 2.187 0.010 . 2 . . . . A 4 MET HB2 . 34801 1 47 . 1 . 1 5 5 MET HB3 H 1 2.120 0.005 . 2 . . . . A 4 MET HB3 . 34801 1 48 . 1 . 1 5 5 MET HG2 H 1 2.636 0.006 . 2 . . . . A 4 MET HG2 . 34801 1 49 . 1 . 1 5 5 MET HG3 H 1 2.732 0.006 . 2 . . . . A 4 MET HG3 . 34801 1 50 . 1 . 1 5 5 MET CA C 13 58.770 0.000 . 1 . . . . A 4 MET CA . 34801 1 51 . 1 . 1 5 5 MET CB C 13 32.687 0.066 . 1 . . . . A 4 MET CB . 34801 1 52 . 1 . 1 5 5 MET CG C 13 33.121 0.018 . 1 . . . . A 4 MET CG . 34801 1 53 . 1 . 1 5 5 MET N N 15 118.663 0.000 . 1 . . . . A 4 MET N . 34801 1 54 . 1 . 1 6 6 LYS H H 1 8.150 0.007 . 1 . . . . A 5 LYS H . 34801 1 55 . 1 . 1 6 6 LYS HA H 1 3.969 0.006 . 1 . . . . A 5 LYS HA . 34801 1 56 . 1 . 1 6 6 LYS HB2 H 1 1.851 0.000 . 2 . . . . A 5 LYS HB2 . 34801 1 57 . 1 . 1 6 6 LYS HB3 H 1 1.929 0.000 . 2 . . . . A 5 LYS HB3 . 34801 1 58 . 1 . 1 6 6 LYS HG2 H 1 1.572 0.000 . 2 . . . . A 5 LYS HG2 . 34801 1 59 . 1 . 1 6 6 LYS HG3 H 1 1.629 0.000 . 2 . . . . A 5 LYS HG3 . 34801 1 60 . 1 . 1 6 6 LYS HD2 H 1 1.390 0.002 . 1 . . . . A 5 LYS HD2 . 34801 1 61 . 1 . 1 6 6 LYS HD3 H 1 1.390 0.002 . 1 . . . . A 5 LYS HD3 . 34801 1 62 . 1 . 1 6 6 LYS HE2 H 1 2.927 0.001 . 1 . . . . A 5 LYS HE2 . 34801 1 63 . 1 . 1 6 6 LYS HE3 H 1 2.927 0.001 . 1 . . . . A 5 LYS HE3 . 34801 1 64 . 1 . 1 6 6 LYS CA C 13 59.361 0.000 . 1 . . . . A 5 LYS CA . 34801 1 65 . 1 . 1 6 6 LYS CB C 13 33.024 0.000 . 1 . . . . A 5 LYS CB . 34801 1 66 . 1 . 1 6 6 LYS CD C 13 26.278 0.000 . 1 . . . . A 5 LYS CD . 34801 1 67 . 1 . 1 6 6 LYS CE C 13 42.867 0.000 . 1 . . . . A 5 LYS CE . 34801 1 68 . 1 . 1 6 6 LYS N N 15 121.005 0.000 . 1 . . . . A 5 LYS N . 34801 1 69 . 1 . 1 7 7 LYS H H 1 8.024 0.006 . 1 . . . . A 6 LYS H . 34801 1 70 . 1 . 1 7 7 LYS HA H 1 4.175 0.001 . 1 . . . . A 6 LYS HA . 34801 1 71 . 1 . 1 7 7 LYS HB2 H 1 1.853 0.000 . 1 . . . . A 6 LYS HB2 . 34801 1 72 . 1 . 1 7 7 LYS HB3 H 1 1.853 0.000 . 1 . . . . A 6 LYS HB3 . 34801 1 73 . 1 . 1 7 7 LYS HG2 H 1 1.596 0.000 . 2 . . . . A 6 LYS HG2 . 34801 1 74 . 1 . 1 7 7 LYS HG3 H 1 1.682 0.000 . 2 . . . . A 6 LYS HG3 . 34801 1 75 . 1 . 1 7 7 LYS HD2 H 1 1.357 0.008 . 2 . . . . A 6 LYS HD2 . 34801 1 76 . 1 . 1 7 7 LYS HD3 H 1 1.183 0.000 . 2 . . . . A 6 LYS HD3 . 34801 1 77 . 1 . 1 7 7 LYS HE2 H 1 2.566 0.002 . 2 . . . . A 6 LYS HE2 . 34801 1 78 . 1 . 1 7 7 LYS HE3 H 1 3.685 0.011 . 2 . . . . A 6 LYS HE3 . 34801 1 79 . 1 . 1 7 7 LYS HZ1 H 1 7.372 0.003 . 1 . . . . A 6 LYS HZ1 . 34801 1 80 . 1 . 1 7 7 LYS HZ2 H 1 7.372 0.003 . 1 . . . . A 6 LYS HZ2 . 34801 1 81 . 1 . 1 7 7 LYS HZ3 H 1 7.372 0.003 . 1 . . . . A 6 LYS HZ3 . 34801 1 82 . 1 . 1 7 7 LYS CA C 13 59.024 0.000 . 1 . . . . A 6 LYS CA . 34801 1 83 . 1 . 1 7 7 LYS CE C 13 42.664 0.092 . 1 . . . . A 6 LYS CE . 34801 1 84 . 1 . 1 7 7 LYS N N 15 120.463 0.000 . 1 . . . . A 6 LYS N . 34801 1 85 . 1 . 1 7 7 LYS NZ N 15 120.153 0.000 . 1 . . . . A 6 LYS NZ . 34801 1 86 . 1 . 1 8 8 LEU H H 1 8.419 0.006 . 1 . . . . A 7 LEU H . 34801 1 87 . 1 . 1 8 8 LEU HA H 1 3.972 0.006 . 1 . . . . A 7 LEU HA . 34801 1 88 . 1 . 1 8 8 LEU HB2 H 1 1.613 0.003 . 2 . . . . A 7 LEU HB2 . 34801 1 89 . 1 . 1 8 8 LEU HB3 H 1 1.660 0.003 . 2 . . . . A 7 LEU HB3 . 34801 1 90 . 1 . 1 8 8 LEU HD11 H 1 0.869 0.001 . 2 . . . . A 7 LEU HD11 . 34801 1 91 . 1 . 1 8 8 LEU HD12 H 1 0.869 0.001 . 2 . . . . A 7 LEU HD12 . 34801 1 92 . 1 . 1 8 8 LEU HD13 H 1 0.869 0.001 . 2 . . . . A 7 LEU HD13 . 34801 1 93 . 1 . 1 8 8 LEU HD21 H 1 0.866 0.003 . 2 . . . . A 7 LEU HD21 . 34801 1 94 . 1 . 1 8 8 LEU HD22 H 1 0.866 0.003 . 2 . . . . A 7 LEU HD22 . 34801 1 95 . 1 . 1 8 8 LEU HD23 H 1 0.866 0.003 . 2 . . . . A 7 LEU HD23 . 34801 1 96 . 1 . 1 8 8 LEU CA C 13 60.595 0.000 . 1 . . . . A 7 LEU CA . 34801 1 97 . 1 . 1 8 8 LEU CB C 13 42.650 0.009 . 1 . . . . A 7 LEU CB . 34801 1 98 . 1 . 1 8 8 LEU CG C 13 27.705 0.000 . 1 . . . . A 7 LEU CG . 34801 1 99 . 1 . 1 8 8 LEU CD1 C 13 24.660 0.000 . 2 . . . . A 7 LEU CD1 . 34801 1 100 . 1 . 1 8 8 LEU CD2 C 13 24.657 0.003 . 2 . . . . A 7 LEU CD2 . 34801 1 101 . 1 . 1 8 8 LEU N N 15 121.319 0.000 . 1 . . . . A 7 LEU N . 34801 1 102 . 1 . 1 9 9 SER H H 1 7.910 0.007 . 1 . . . . A 8 SER H . 34801 1 103 . 1 . 1 9 9 SER HA H 1 4.092 0.006 . 1 . . . . A 8 SER HA . 34801 1 104 . 1 . 1 9 9 SER HB2 H 1 3.954 0.006 . 2 . . . . A 8 SER HB2 . 34801 1 105 . 1 . 1 9 9 SER HB3 H 1 4.006 0.007 . 2 . . . . A 8 SER HB3 . 34801 1 106 . 1 . 1 9 9 SER CA C 13 62.471 0.000 . 1 . . . . A 8 SER CA . 34801 1 107 . 1 . 1 9 9 SER CB C 13 63.784 0.000 . 1 . . . . A 8 SER CB . 34801 1 108 . 1 . 1 9 9 SER N N 15 112.151 0.000 . 1 . . . . A 8 SER N . 34801 1 109 . 1 . 1 10 10 LYS H H 1 7.836 0.006 . 1 . . . . A 9 LYS H . 34801 1 110 . 1 . 1 10 10 LYS HA H 1 4.172 0.009 . 1 . . . . A 9 LYS HA . 34801 1 111 . 1 . 1 10 10 LYS HB2 H 1 1.939 0.000 . 1 . . . . A 9 LYS HB2 . 34801 1 112 . 1 . 1 10 10 LYS HB3 H 1 1.939 0.000 . 1 . . . . A 9 LYS HB3 . 34801 1 113 . 1 . 1 10 10 LYS HG2 H 1 1.520 0.000 . 1 . . . . A 9 LYS HG2 . 34801 1 114 . 1 . 1 10 10 LYS HG3 H 1 1.520 0.000 . 1 . . . . A 9 LYS HG3 . 34801 1 115 . 1 . 1 10 10 LYS HD2 H 1 1.683 0.000 . 2 . . . . A 9 LYS HD2 . 34801 1 116 . 1 . 1 10 10 LYS HD3 H 1 1.719 0.000 . 2 . . . . A 9 LYS HD3 . 34801 1 117 . 1 . 1 10 10 LYS HE2 H 1 3.013 0.000 . 1 . . . . A 9 LYS HE2 . 34801 1 118 . 1 . 1 10 10 LYS HE3 H 1 3.013 0.000 . 1 . . . . A 9 LYS HE3 . 34801 1 119 . 1 . 1 10 10 LYS CA C 13 59.081 0.000 . 1 . . . . A 9 LYS CA . 34801 1 120 . 1 . 1 10 10 LYS CB C 13 33.423 0.000 . 1 . . . . A 9 LYS CB . 34801 1 121 . 1 . 1 10 10 LYS CG C 13 25.358 0.000 . 1 . . . . A 9 LYS CG . 34801 1 122 . 1 . 1 10 10 LYS CD C 13 29.729 0.000 . 1 . . . . A 9 LYS CD . 34801 1 123 . 1 . 1 10 10 LYS CE C 13 42.890 0.000 . 1 . . . . A 9 LYS CE . 34801 1 124 . 1 . 1 10 10 LYS N N 15 122.568 0.000 . 1 . . . . A 9 LYS N . 34801 1 125 . 1 . 1 11 11 ASP H H 1 8.614 0.008 . 1 . . . . A 10 ASP H . 34801 1 126 . 1 . 1 11 11 ASP HA H 1 4.628 0.001 . 1 . . . . A 10 ASP HA . 34801 1 127 . 1 . 1 11 11 ASP HB2 H 1 2.691 0.005 . 2 . . . . A 10 ASP HB2 . 34801 1 128 . 1 . 1 11 11 ASP HB3 H 1 2.847 0.010 . 2 . . . . A 10 ASP HB3 . 34801 1 129 . 1 . 1 11 11 ASP CA C 13 55.566 0.000 . 1 . . . . A 10 ASP CA . 34801 1 130 . 1 . 1 11 11 ASP CB C 13 39.102 0.034 . 1 . . . . A 10 ASP CB . 34801 1 131 . 1 . 1 11 11 ASP N N 15 118.250 0.000 . 1 . . . . A 10 ASP N . 34801 1 132 . 1 . 1 12 12 LYS H H 1 8.027 0.005 . 1 . . . . A 11 LYS H . 34801 1 133 . 1 . 1 12 12 LYS HA H 1 4.277 0.002 . 1 . . . . A 11 LYS HA . 34801 1 134 . 1 . 1 12 12 LYS HB2 H 1 1.928 0.000 . 1 . . . . A 11 LYS HB2 . 34801 1 135 . 1 . 1 12 12 LYS HB3 H 1 1.928 0.000 . 1 . . . . A 11 LYS HB3 . 34801 1 136 . 1 . 1 12 12 LYS HG2 H 1 1.515 0.000 . 1 . . . . A 11 LYS HG2 . 34801 1 137 . 1 . 1 12 12 LYS HG3 H 1 1.515 0.000 . 1 . . . . A 11 LYS HG3 . 34801 1 138 . 1 . 1 12 12 LYS HD2 H 1 1.700 0.002 . 2 . . . . A 11 LYS HD2 . 34801 1 139 . 1 . 1 12 12 LYS HD3 H 1 1.698 0.000 . 2 . . . . A 11 LYS HD3 . 34801 1 140 . 1 . 1 12 12 LYS HE2 H 1 3.004 0.001 . 1 . . . . A 11 LYS HE2 . 34801 1 141 . 1 . 1 12 12 LYS HE3 H 1 3.004 0.001 . 1 . . . . A 11 LYS HE3 . 34801 1 142 . 1 . 1 12 12 LYS C C 13 180.255 0.000 . 1 . . . . A 11 LYS C . 34801 1 143 . 1 . 1 12 12 LYS CA C 13 57.444 0.000 . 1 . . . . A 11 LYS CA . 34801 1 144 . 1 . 1 12 12 LYS CB C 13 33.423 0.000 . 1 . . . . A 11 LYS CB . 34801 1 145 . 1 . 1 12 12 LYS CG C 13 25.358 0.000 . 1 . . . . A 11 LYS CG . 34801 1 146 . 1 . 1 12 12 LYS CD C 13 29.729 0.000 . 1 . . . . A 11 LYS CD . 34801 1 147 . 1 . 1 12 12 LYS CE C 13 42.903 0.000 . 1 . . . . A 11 LYS CE . 34801 1 148 . 1 . 1 12 12 LYS N N 15 121.678 0.000 . 1 . . . . A 11 LYS N . 34801 1 149 . 1 . 1 13 13 NH2 N N 15 106.020 0.000 . 1 . . . . A 12 NH2 N . 34801 1 150 . 1 . 1 13 13 NH2 HN1 H 1 6.957 0.000 . 2 . . . . A 12 NH2 HN1 . 34801 1 151 . 1 . 1 13 13 NH2 HN2 H 1 7.132 0.000 . 2 . . . . A 12 NH2 HN2 . 34801 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 34801 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.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 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 '150ms NOESY' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1H1 1H2 None {7002.80 } {7002.80 } {700.1048 } {700.1013 } 1H1.L 1H1.P 1H1.W 1H1.B 1H1.E 1H1.J 1H1.U 1H2.L 1H2.P 1H2.W 1H2.B 1H2.E 1H2.J 1H2.U vol int stat comment flag0 1 {?} 6.964 0.050 0.050 ? 0.000 {?} {?} 7.148 0.050 0.050 ? 0.000 {?} 12112587.50000 1812157.00000 1 {?} 0 2 {?} 8.612 0.050 0.050 ? 0.000 {?} {?} 4.628 0.050 0.050 ? 0.000 {?} 283579.00000 37830.00000 1 {?} 0 3 {?} 8.418 0.050 0.050 ? 0.000 {?} {?} 4.225 0.050 0.050 ? 0.000 {?} 290157.00000 41769.50000 1 {?} 0 4 {?} 8.612 0.050 0.050 ? 0.000 {?} {?} 4.177 0.050 0.050 ? 0.000 {?} 289964.00000 38006.50000 1 {?} 0 5 {?} 8.419 0.050 0.050 ? 0.000 {?} {?} 4.176 0.050 0.050 ? 0.000 {?} 167795.50000 22858.00000 1 {?} 0 6 {?} 8.610 0.050 0.050 ? 0.000 {?} {?} 3.978 0.050 0.050 ? 0.000 {?} 233058.50000 30792.50000 1 {?} 0 7 {?} 8.418 0.050 0.050 ? 0.000 {?} {?} 3.978 0.050 0.050 ? 0.000 {?} 810549.00000 113032.50000 1 {?} 0 8 {?} 8.153 0.050 0.050 ? 0.000 {?} {?} 4.225 0.050 0.050 ? 0.000 {?} 193347.00000 23742.00000 1 {?} 0 9 {?} 8.152 0.050 0.050 ? 0.000 {?} {?} 3.973 0.050 0.050 ? 0.000 {?} 527101.00000 66129.00000 1 {?} 0 10 {?} 8.150 0.050 0.050 ? 0.000 {?} {?} 3.745 0.050 0.050 ? 0.000 {?} 223664.00000 29462.50000 1 {?} 0 11 {?} 8.025 0.050 0.050 ? 0.000 {?} {?} 4.326 0.050 0.050 ? 0.000 {?} 193622.00000 26546.00000 1 {?} 0 12 {?} 8.071 0.050 0.050 ? 0.000 {?} {?} 4.326 0.050 0.050 ? 0.000 {?} 182801.50000 24261.50000 1 {?} 0 13 {?} 8.031 0.050 0.050 ? 0.000 {?} {?} 4.279 0.050 0.050 ? 0.000 {?} 696914.50000 86289.50000 1 {?} 0 14 {?} 8.072 0.050 0.050 ? 0.000 {?} {?} 4.226 0.050 0.050 ? 0.000 {?} 665680.50000 89054.50000 1 {?} 0 15 {?} 8.025 0.050 0.050 ? 0.000 {?} {?} 4.179 0.050 0.050 ? 0.000 {?} 662459.00000 87491.50000 1 {?} 0 16 {?} 8.025 0.050 0.050 ? 0.000 {?} {?} 3.973 0.050 0.050 ? 0.000 {?} 285001.50000 37604.00000 1 {?} 0 17 {?} 7.936 0.050 0.050 ? 0.000 {?} {?} 4.543 0.050 0.050 ? 0.000 {?} 923811.00000 142773.50000 1 {?} 0 18 {?} 8.072 0.050 0.050 ? 0.000 {?} {?} 4.542 0.050 0.050 ? 0.000 {?} 170978.50000 22432.00000 1 {?} 0 19 {?} 7.909 0.050 0.050 ? 0.000 {?} {?} 4.099 0.050 0.050 ? 0.000 {?} 758284.50000 104563.50000 1 {?} 0 20 {?} 7.836 0.050 0.050 ? 0.000 {?} {?} 4.097 0.050 0.050 ? 0.000 {?} 205708.50000 26759.50000 1 {?} 0 21 {?} 7.907 0.050 0.050 ? 0.000 {?} {?} 4.014 0.050 0.050 ? 0.000 {?} 719098.50000 98501.00000 1 {?} 0 22 {?} 7.835 0.050 0.050 ? 0.000 {?} {?} 4.017 0.050 0.050 ? 0.000 {?} 267333.00000 34414.00000 1 {?} 0 23 {?} 7.908 0.050 0.050 ? 0.000 {?} {?} 3.965 0.050 0.050 ? 0.000 {?} 932809.50000 125654.50000 1 {?} 0 24 {?} 7.835 0.050 0.050 ? 0.000 {?} {?} 3.964 0.050 0.050 ? 0.000 {?} 326550.00000 42948.00000 1 {?} 0 25 {?} 7.836 0.050 0.050 ? 0.000 {?} {?} 4.179 0.050 0.050 ? 0.000 {?} 870562.00000 113841.50000 1 {?} 0 26 {?} 7.809 0.050 0.050 ? 0.000 {?} {?} 4.542 0.050 0.050 ? 0.000 {?} 1045565.50000 146160.50000 1 {?} 0 27 {?} 7.614 0.050 0.050 ? 0.000 {?} {?} 4.324 0.050 0.050 ? 0.000 {?} 618130.50000 81977.00000 1 {?} 0 28 {?} 7.615 0.050 0.050 ? 0.000 {?} {?} 3.745 0.050 0.050 ? 0.000 {?} 243364.50000 31294.50000 1 {?} 0 29 {?} 7.615 0.050 0.050 ? 0.000 {?} {?} 3.185 0.050 0.050 ? 0.000 {?} 1457086.50000 191422.00000 1 {?} 0 30 {?} 7.371 0.050 0.050 ? 0.000 {?} {?} 3.692 0.050 0.050 ? 0.000 {?} 353136.50000 43908.00000 1 {?} 0 31 {?} 7.379 0.050 0.050 ? 0.000 {?} {?} 3.690 0.050 0.050 ? 0.000 {?} 379010.50000 44631.00000 1 {?} 0 32 {?} 7.233 0.050 0.050 ? 0.000 {?} {?} 3.188 0.050 0.050 ? 0.000 {?} 901781.00000 113784.50000 1 {?} 0 33 {?} 7.287 0.050 0.050 ? 0.000 {?} {?} 3.183 0.050 0.050 ? 0.000 {?} 209586.00000 29569.00000 1 {?} 0 34 {?} 7.232 0.050 0.050 ? 0.000 {?} {?} 4.323 0.050 0.050 ? 0.000 {?} 385383.50000 49563.00000 1 {?} 0 35 {?} 7.811 0.050 0.050 ? 0.000 {?} {?} 3.745 0.050 0.050 ? 0.000 {?} 685686.00000 86885.50000 1 {?} 0 36 {?} 8.071 0.050 0.050 ? 0.000 {?} {?} 3.186 0.050 0.050 ? 0.000 {?} 684504.50000 89645.50000 1 {?} 0 37 {?} 8.613 0.050 0.050 ? 0.000 {?} {?} 8.041 0.050 0.050 ? 0.000 {?} 676059.00000 88226.50000 1 {?} 0 38 {?} 8.418 0.050 0.050 ? 0.000 {?} {?} 8.037 0.050 0.050 ? 0.000 {?} 797161.00000 111465.00000 1 {?} 0 39 {?} 8.152 0.050 0.050 ? 0.000 {?} {?} 8.037 0.050 0.050 ? 0.000 {?} 680150.50000 92780.00000 1 {?} 0 40 {?} 8.419 0.050 0.050 ? 0.000 {?} {?} 7.921 0.050 0.050 ? 0.000 {?} 636242.50000 91746.00000 1 {?} 0 41 {?} 8.612 0.050 0.050 ? 0.000 {?} {?} 7.850 0.050 0.050 ? 0.000 {?} 1037405.00000 137474.50000 1 {?} 0 42 {?} 8.071 0.050 0.050 ? 0.000 {?} {?} 7.628 0.050 0.050 ? 0.000 {?} 909718.00000 122481.50000 1 {?} 0 43 {?} 8.028 0.050 0.050 ? 0.000 {?} {?} 7.146 0.050 0.050 ? 0.000 {?} 365743.00000 45685.50000 1 {?} 0 44 {?} 7.907 0.050 0.050 ? 0.000 {?} {?} 8.434 0.050 0.050 ? 0.000 {?} 717742.50000 100670.00000 1 {?} 0 45 {?} 8.024 0.050 0.050 ? 0.000 {?} {?} 8.431 0.050 0.050 ? 0.000 {?} 931622.50000 124231.50000 1 {?} 0 46 {?} 8.027 0.050 0.050 ? 0.000 {?} {?} 8.626 0.050 0.050 ? 0.000 {?} 719768.00000 88394.50000 1 {?} 0 47 {?} 7.836 0.050 0.050 ? 0.000 {?} {?} 8.627 0.050 0.050 ? 0.000 {?} 1077399.50000 142490.50000 1 {?} 0 48 {?} 7.135 0.050 0.050 ? 0.000 {?} {?} 8.041 0.050 0.050 ? 0.000 {?} 391087.50000 57577.00000 1 {?} 0 49 {?} 7.614 0.050 0.050 ? 0.000 {?} {?} 7.821 0.050 0.050 ? 0.000 {?} 731461.50000 94968.50000 1 {?} 0 50 {?} 7.615 0.050 0.050 ? 0.000 {?} {?} 8.084 0.050 0.050 ? 0.000 {?} 991694.00000 129823.00000 1 {?} 0 51 {?} 7.810 0.050 0.050 ? 0.000 {?} {?} 7.627 0.050 0.050 ? 0.000 {?} 588898.00000 82483.50000 1 {?} 0 52 {?} 8.612 0.050 0.050 ? 0.000 {?} {?} 7.389 0.050 0.050 ? 0.000 {?} 133793.00000 17637.50000 1 {?} 0 53 {?} 7.136 0.050 0.050 ? 0.000 {?} {?} 6.977 0.050 0.050 ? 0.000 {?} 11152199.50000 1657064.00000 1 {?} 0 54 {?} 8.418 0.050 0.050 ? 0.000 {?} {?} 2.074 0.050 0.050 ? 0.000 {?} 607975.00000 81663.50000 1 {?} 0 55 {?} 8.417 0.050 0.050 ? 0.000 {?} {?} 1.860 0.050 0.050 ? 0.000 {?} 160379.50000 22717.50000 1 {?} 0 56 {?} 8.419 0.050 0.050 ? 0.000 {?} {?} 1.665 0.050 0.050 ? 0.000 {?} 968678.50000 133365.50000 1 {?} 0 57 {?} 8.418 0.050 0.050 ? 0.000 {?} {?} 1.619 0.050 0.050 ? 0.000 {?} 1016216.50000 138764.00000 1 {?} 0 58 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 59 {?} 8.419 0.050 0.050 ? 0.000 {?} {?} 1.187 0.050 0.050 ? 0.000 {?} 129303.50000 17192.50000 1 {?} 0 60 {?} 8.417 0.050 0.050 ? 0.000 {?} {?} 0.873 0.050 0.050 ? 0.000 {?} 171576.50000 23423.00000 1 {?} 0 61 {?} 8.612 0.050 0.050 ? 0.000 {?} {?} 2.695 0.050 0.050 ? 0.000 {?} 786071.00000 99308.00000 1 {?} 0 62 {?} 8.633 0.050 0.050 ? 0.000 {?} {?} 2.692 0.050 0.050 ? 0.000 {?} 111133.00000 14747.00000 1 {?} 0 63 {?} 8.612 0.050 0.050 ? 0.000 {?} {?} 1.939 0.050 0.050 ? 0.000 {?} 868037.50000 112545.50000 1 {?} 0 64 {?} 8.610 0.050 0.050 ? 0.000 {?} {?} 1.678 0.050 0.050 ? 0.000 {?} 95696.50000 12232.50000 1 {?} 0 65 {?} 8.613 0.050 0.050 ? 0.000 {?} {?} 1.523 0.050 0.050 ? 0.000 {?} 108053.50000 13710.50000 1 {?} 0 66 {?} 8.151 0.050 0.050 ? 0.000 {?} {?} 2.198 0.050 0.050 ? 0.000 {?} 317593.00000 41055.00000 1 {?} 0 67 {?} 8.072 0.050 0.050 ? 0.000 {?} {?} 2.200 0.050 0.050 ? 0.000 {?} 802482.00000 104085.50000 1 {?} 0 68 {?} 7.936 0.050 0.050 ? 0.000 {?} {?} 2.198 0.050 0.050 ? 0.000 {?} 147476.00000 17883.00000 1 {?} 0 69 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 70 {?} 8.072 0.050 0.050 ? 0.000 {?} {?} 2.129 0.050 0.050 ? 0.000 {?} 436132.00000 57626.00000 1 {?} 0 71 {?} 8.152 0.050 0.050 ? 0.000 {?} {?} 2.127 0.050 0.050 ? 0.000 {?} 202636.50000 26246.50000 1 {?} 0 72 {?} 7.808 0.050 0.050 ? 0.000 {?} {?} 2.106 0.050 0.050 ? 0.000 {?} 96302.00000 12604.50000 1 {?} 0 73 {?} 7.936 0.050 0.050 ? 0.000 {?} {?} 2.104 0.050 0.050 ? 0.000 {?} 1180729.50000 159840.00000 1 {?} 0 74 {?} 8.145 0.050 0.050 ? 0.000 {?} {?} 2.098 0.050 0.050 ? 0.000 {?} 116225.00000 14812.00000 1 {?} 0 75 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 76 {?} 8.024 0.050 0.050 ? 0.000 {?} {?} 2.071 0.050 0.050 ? 0.000 {?} 1168773.50000 152937.50000 1 {?} 0 77 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 78 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 79 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 80 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 81 {?} 7.809 0.050 0.050 ? 0.000 {?} {?} 1.995 0.050 0.050 ? 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0.000 {?} {?} 7.386 0.050 0.050 ? 0.000 {?} 366157.00000 46210.50000 1 {?} 0 232 {?} 2.533 0.050 0.050 ? 0.000 {?} {?} 7.388 0.050 0.050 ? 0.000 {?} 343932.00000 45115.50000 1 {?} 0 233 {?} 2.760 0.050 0.050 ? 0.000 {?} {?} 7.825 0.050 0.050 ? 0.000 {?} 298522.50000 39852.50000 1 {?} 0 234 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 235 {?} 2.720 0.050 0.050 ? 0.000 {?} {?} 7.822 0.050 0.050 ? 0.000 {?} 273364.00000 34972.00000 1 {?} 0 236 {?} 2.723 0.050 0.050 ? 0.000 {?} {?} 7.950 0.050 0.050 ? 0.000 {?} 352888.00000 45137.00000 1 {?} 0 237 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 238 {?} 2.763 0.050 0.050 ? 0.000 {?} {?} 7.947 0.050 0.050 ? 0.000 {?} 313604.00000 42818.50000 1 {?} 0 239 {?} 0.858 0.050 0.050 ? 0.000 {?} {?} 4.229 0.050 0.050 ? 0.000 {?} 262073.50000 34190.50000 1 {?} 0 240 {?} 4.196 0.050 0.050 ? 0.000 {?} {?} 2.197 0.050 0.050 ? 0.000 {?} 185937.00000 26354.50000 1 {?} 0 241 {?} 4.189 0.050 0.050 ? 0.000 {?} {?} 1.948 0.050 0.050 ? 0.000 {?} 136964.50000 19946.50000 1 {?} 0 242 {?} 4.169 0.050 0.050 ? 0.000 {?} {?} 1.524 0.050 0.050 ? 0.000 {?} 171564.50000 21228.00000 1 {?} 0 243 {?} 3.962 0.050 0.050 ? 0.000 {?} {?} 1.666 0.050 0.050 ? 0.000 {?} 965722.50000 126140.50000 1 {?} 0 244 {?} 1.986 0.050 0.050 ? 0.000 {?} {?} 0.821 0.050 0.050 ? 0.000 {?} 1898876.00000 256864.50000 1 {?} 0 245 {?} 1.977 0.050 0.050 ? 0.000 {?} {?} 0.903 0.050 0.050 ? 0.000 {?} 1084497.00000 133819.00000 1 {?} 0 246 {?} 1.649 0.050 0.050 ? 0.000 {?} {?} 0.877 0.050 0.050 ? 0.000 {?} 554623.00000 66523.50000 1 {?} 0 247 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 248 {?} 1.566 0.050 0.050 ? 0.000 {?} {?} 0.872 0.050 0.050 ? 0.000 {?} 489896.50000 60274.50000 1 {?} 0 249 {?} 1.664 0.050 0.050 ? 0.000 {?} {?} 1.194 0.050 0.050 ? 0.000 {?} 986902.00000 119759.00000 1 {?} 0 250 {?} 1.589 0.050 0.050 ? 0.000 {?} {?} 1.194 0.050 0.050 ? 0.000 {?} 1656586.50000 190248.50000 1 {?} 0 251 {?} 2.114 0.050 0.050 ? 0.000 {?} {?} 4.225 0.050 0.050 ? 0.000 {?} 502025.00000 62732.50000 1 {?} 0 252 {?} 3.967 0.050 0.050 ? 0.000 {?} {?} 8.432 0.050 0.050 ? 0.000 {?} 364734.50000 46381.00000 1 {?} 0 253 {?} 3.961 0.050 0.050 ? 0.000 {?} {?} 8.163 0.050 0.050 ? 0.000 {?} 264226.50000 33765.00000 1 {?} 0 254 {?} 3.954 0.050 0.050 ? 0.000 {?} {?} 7.921 0.050 0.050 ? 0.000 {?} 407968.50000 55751.00000 1 {?} 0 255 {?} 3.998 0.050 0.050 ? 0.000 {?} {?} 7.920 0.050 0.050 ? 0.000 {?} 266338.00000 35977.50000 1 {?} 0 256 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 257 {?} 1.513 0.050 0.050 ? 0.000 {?} {?} 7.846 0.050 0.050 ? 0.000 {?} 123715.00000 16373.00000 1 {?} 0 258 {?} 1.513 0.050 0.050 ? 0.000 {?} {?} 8.041 0.050 0.050 ? 0.000 {?} 135248.00000 18183.00000 1 {?} 0 259 {?} 1.557 0.050 0.050 ? 0.000 {?} {?} 8.163 0.050 0.050 ? 0.000 {?} 108261.50000 13612.00000 1 {?} 0 260 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 261 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 262 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 263 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 264 {?} 2.841 0.050 0.050 ? 0.000 {?} {?} 3.977 0.050 0.050 ? 0.000 {?} 157313.00000 22633.00000 1 {?} 0 265 {?} 2.705 0.050 0.050 ? 0.000 {?} {?} 3.977 0.050 0.050 ? 0.000 {?} 202497.50000 29261.50000 1 {?} 0 266 {?} 2.684 0.050 0.050 ? 0.000 {?} {?} 3.977 0.050 0.050 ? 0.000 {?} 198064.00000 27362.50000 1 {?} 0 267 {?} 2.658 0.050 0.050 ? 0.000 {?} {?} 3.978 0.050 0.050 ? 0.000 {?} 149259.50000 20696.00000 1 {?} 0 268 {?} 3.174 0.050 0.050 ? 0.000 {?} {?} 8.085 0.050 0.050 ? 0.000 {?} 507593.00000 66181.00000 1 {?} 0 269 {?} 2.725 0.050 0.050 ? 0.000 {?} {?} 8.084 0.050 0.050 ? 0.000 {?} 195570.00000 23695.50000 1 {?} 0 270 {?} 2.635 0.050 0.050 ? 0.000 {?} {?} 8.085 0.050 0.050 ? 0.000 {?} 148777.00000 18170.50000 1 {?} 0 271 {?} 2.627 0.050 0.050 ? 0.000 {?} {?} 8.084 0.050 0.050 ? 0.000 {?} 150816.50000 18660.50000 1 {?} 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' 10 ppm . . . 5.439 . . 34801 1 2 . . H 1 H . 'not observed' 10 ppm . . . 5.439 . . 34801 1 stop_ save_