data_30744 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30744 _Entry.Title ; NMR Structure of HSP1-NH2 antimicrobial peptide in presence of SDS-d25 micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-27 _Entry.Accession_date 2020-04-27 _Entry.Last_release_date 2020-06-01 _Entry.Original_release_date 2020-06-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 R. Verly R. M. . . 30744 2 I. Gomes I. P. . . 30744 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30744 'antimicrobial peptide' . 30744 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30744 spectral_peak_list 1 30744 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 40 30744 '15N chemical shifts' 14 30744 '1H chemical shifts' 80 30744 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 . . 2020-08-31 . original BMRB . 30744 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6WPB 'BMRB Entry Tracking System' 30744 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30744 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32828849 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Membrane interactions of the anuran antimicrobial peptide HSP1-NH 2: Different aspects of the association to anionic and zwitterionic biomimetic systems ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Biomembr.' _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 2020 _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 I. Gomes I. P. . . 30744 1 2 T. Santos T. L. . . 30744 1 3 A. Souza A. N. . . 30744 1 4 L. Nunes L. O. . . 30744 1 5 G. Cardoso G. A. . . 30744 1 6 C. Matos C. O. . . 30744 1 7 L. Costa L. M.F. . . 30744 1 8 L. Liao L. M. . . 30744 1 9 J. Resende J. M. . . 30744 1 10 R. Verly R. M. . . 30744 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30744 _Assembly.ID 1 _Assembly.Name HSP1-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 . . . . . . 30744 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30744 _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 ; GILDAIKAIAKAAGX ; _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 15 _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 1311.594 _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 . GLY . 30744 1 2 . ILE . 30744 1 3 . LEU . 30744 1 4 . ASP . 30744 1 5 . ALA . 30744 1 6 . ILE . 30744 1 7 . LYS . 30744 1 8 . ALA . 30744 1 9 . ILE . 30744 1 10 . ALA . 30744 1 11 . LYS . 30744 1 12 . ALA . 30744 1 13 . ALA . 30744 1 14 . GLY . 30744 1 15 . NH2 . 30744 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 . GLY 1 1 30744 1 . ILE 2 2 30744 1 . LEU 3 3 30744 1 . ASP 4 4 30744 1 . ALA 5 5 30744 1 . ILE 6 6 30744 1 . LYS 7 7 30744 1 . ALA 8 8 30744 1 . ILE 9 9 30744 1 . ALA 10 10 30744 1 . LYS 11 11 30744 1 . ALA 12 12 30744 1 . ALA 13 13 30744 1 . GLY 14 14 30744 1 . NH2 15 15 30744 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 30744 _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 . 2499473 organism . 'Boana punctata' 'polka-dot treefrog' . . Eukaryota Metazoa Boana punctata . . . . . . . . . . . . . 30744 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 30744 _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' . . . . . . . . . . . . . . . . 30744 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30744 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 . _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 30744 NH2 N SMILES ACDLabs 10.04 30744 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30744 NH2 [NH2] SMILES CACTVS 3.341 30744 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30744 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30744 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30744 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 30744 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30744 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 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30744 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30744 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30744 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 no N 1 . 30744 NH2 2 . SING N HN2 no N 2 . 30744 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30744 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '1 mM unlable HSP-1, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 HSP-1 unlable . . 1 $entity_1 . . 1 . . mM . . . . 30744 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 30744 _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 pH 6.5 . pH 30744 1 pressure 1 . atm 30744 1 temperature 298 . K 30744 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30744 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30744 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30744 1 . 'structure calculation' 30744 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30744 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30744 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30744 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30744 _Software.ID 3 _Software.Type . _Software.Name 'PROCHECK / PROCHECK-NMR' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . 30744 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30744 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30744 _Software.ID 4 _Software.Type . _Software.Name QUEEN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister' . . 30744 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30744 4 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 30744 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 30744 _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 'Bruker Avance III' . 500 . . . 30744 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 30744 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30744 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30744 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30744 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 30744 _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 carbons' . . . . ppm 0 internal direct 1.0 . . . . . 30744 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 30744 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 30744 _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 NOESY' . . . 30744 1 2 '2D TOCSY' . . . 30744 1 3 '2D 1H-13C HSQC aliphatic' . . . 30744 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 GLY HA2 H 1 3.994 0.0 . 2 . . . . A 1 GLY HA2 . 30744 1 2 . 1 . 1 1 1 GLY CA C 13 43.871 0.0 . 1 . . . . A 1 GLY CA . 30744 1 3 . 1 . 1 2 2 ILE H H 1 8.76425 0.0 . 1 . . . . A 2 ILE H . 30744 1 4 . 1 . 1 2 2 ILE HA H 1 3.9145 0.0 . 1 . . . . A 2 ILE HA . 30744 1 5 . 1 . 1 2 2 ILE HB H 1 1.8905 0.0 . 1 . . . . A 2 ILE HB . 30744 1 6 . 1 . 1 2 2 ILE HG12 H 1 1.307 0.0 . 2 . . . . A 2 ILE HG12 . 30744 1 7 . 1 . 1 2 2 ILE HD11 H 1 0.9635 0.0 . 1 . . . . A 2 ILE HD11 . 30744 1 8 . 1 . 1 2 2 ILE HD12 H 1 0.9635 0.0 . 1 . . . . A 2 ILE HD12 . 30744 1 9 . 1 . 1 2 2 ILE HD13 H 1 0.9635 0.0 . 1 . . . . A 2 ILE HD13 . 30744 1 10 . 1 . 1 2 2 ILE CA C 13 64.393 0.0 . 1 . . . . A 2 ILE CA . 30744 1 11 . 1 . 1 2 2 ILE CB C 13 38.464 0.0 . 1 . . . . A 2 ILE CB . 30744 1 12 . 1 . 1 2 2 ILE CG2 C 13 17.885 0.0 . 1 . . . . A 2 ILE CG2 . 30744 1 13 . 1 . 1 2 2 ILE CD1 C 13 13.983 0.0 . 1 . . . . A 2 ILE CD1 . 30744 1 14 . 1 . 1 2 2 ILE N N 15 119.835 0.0 . 1 . . . . A 2 ILE N . 30744 1 15 . 1 . 1 3 3 LEU H H 1 8.062375 0.0 . 1 . . . . A 3 LEU H . 30744 1 16 . 1 . 1 3 3 LEU HA H 1 4.07036363636 0.0 . 1 . . . . A 3 LEU HA . 30744 1 17 . 1 . 1 3 3 LEU HB2 H 1 1.71725 0.0 . 2 . . . . A 3 LEU HB2 . 30744 1 18 . 1 . 1 3 3 LEU HG H 1 1.346875 0.0 . 1 . . . . A 3 LEU HG . 30744 1 19 . 1 . 1 3 3 LEU HD11 H 1 0.94075 0.0 . 2 . . . . A 3 LEU HD11 . 30744 1 20 . 1 . 1 3 3 LEU HD12 H 1 0.94075 0.0 . 2 . . . . A 3 LEU HD12 . 30744 1 21 . 1 . 1 3 3 LEU HD13 H 1 0.94075 0.0 . 2 . . . . A 3 LEU HD13 . 30744 1 22 . 1 . 1 3 3 LEU HD21 H 1 0.921 0.0 . 2 . . . . A 3 LEU HD21 . 30744 1 23 . 1 . 1 3 3 LEU HD22 H 1 0.921 0.0 . 2 . . . . A 3 LEU HD22 . 30744 1 24 . 1 . 1 3 3 LEU HD23 H 1 0.921 0.0 . 2 . . . . A 3 LEU HD23 . 30744 1 25 . 1 . 1 3 3 LEU CA C 13 58.396 0.0 . 1 . . . . A 3 LEU CA . 30744 1 26 . 1 . 1 3 3 LEU CB C 13 40.9465 0.0 . 1 . . . . A 3 LEU CB . 30744 1 27 . 1 . 1 3 3 LEU CG C 13 27.459 0.0 . 1 . . . . A 3 LEU CG . 30744 1 28 . 1 . 1 3 3 LEU CD1 C 13 24.624 0.0 . 2 . . . . A 3 LEU CD1 . 30744 1 29 . 1 . 1 3 3 LEU CD2 C 13 24.197 0.0 . 2 . . . . A 3 LEU CD2 . 30744 1 30 . 1 . 1 3 3 LEU N N 15 118.913 0.0 . 1 . . . . A 3 LEU N . 30744 1 31 . 1 . 1 4 4 ASP H H 1 7.7815 0.0 . 1 . . . . A 4 ASP H . 30744 1 32 . 1 . 1 4 4 ASP HA H 1 4.317 0.0 . 1 . . . . A 4 ASP HA . 30744 1 33 . 1 . 1 4 4 ASP CA C 13 56.611 0.0 . 1 . . . . A 4 ASP CA . 30744 1 34 . 1 . 1 4 4 ASP CB C 13 38.477 0.0 . 1 . . . . A 4 ASP CB . 30744 1 35 . 1 . 1 4 4 ASP N N 15 120.172 0.0 . 1 . . . . A 4 ASP N . 30744 1 36 . 1 . 1 5 5 ALA H H 1 7.84275 0.0 . 1 . . . . A 5 ALA H . 30744 1 37 . 1 . 1 5 5 ALA HA H 1 4.1915 0.0 . 1 . . . . A 5 ALA HA . 30744 1 38 . 1 . 1 5 5 ALA HB1 H 1 1.51225 0.0 . 1 . . . . A 5 ALA HB1 . 30744 1 39 . 1 . 1 5 5 ALA HB2 H 1 1.51225 0.0 . 1 . . . . A 5 ALA HB2 . 30744 1 40 . 1 . 1 5 5 ALA HB3 H 1 1.51225 0.0 . 1 . . . . A 5 ALA HB3 . 30744 1 41 . 1 . 1 5 5 ALA CA C 13 53.573 0.0 . 1 . . . . A 5 ALA CA . 30744 1 42 . 1 . 1 5 5 ALA CB C 13 18.699 0.0 . 1 . . . . A 5 ALA CB . 30744 1 43 . 1 . 1 5 5 ALA N N 15 120.979 0.0 . 1 . . . . A 5 ALA N . 30744 1 44 . 1 . 1 6 6 ILE H H 1 8.177 0.0 . 1 . . . . A 6 ILE H . 30744 1 45 . 1 . 1 6 6 ILE HA H 1 3.65271428571 0.0 . 1 . . . . A 6 ILE HA . 30744 1 46 . 1 . 1 6 6 ILE HB H 1 2.00816666667 0.0 . 1 . . . . A 6 ILE HB . 30744 1 47 . 1 . 1 6 6 ILE HG12 H 1 1.114 0.0 . 2 . . . . A 6 ILE HG12 . 30744 1 48 . 1 . 1 6 6 ILE HG21 H 1 0.971375 0.0 . 1 . . . . A 6 ILE HG21 . 30744 1 49 . 1 . 1 6 6 ILE HG22 H 1 0.971375 0.0 . 1 . . . . A 6 ILE HG22 . 30744 1 50 . 1 . 1 6 6 ILE HG23 H 1 0.971375 0.0 . 1 . . . . A 6 ILE HG23 . 30744 1 51 . 1 . 1 6 6 ILE HD11 H 1 1.357 0.0 . 1 . . . . A 6 ILE HD11 . 30744 1 52 . 1 . 1 6 6 ILE HD12 H 1 1.357 0.0 . 1 . . . . A 6 ILE HD12 . 30744 1 53 . 1 . 1 6 6 ILE HD13 H 1 1.357 0.0 . 1 . . . . A 6 ILE HD13 . 30744 1 54 . 1 . 1 6 6 ILE CA C 13 65.341 0.0 . 1 . . . . A 6 ILE CA . 30744 1 55 . 1 . 1 6 6 ILE CB C 13 37.857 0.0 . 1 . . . . A 6 ILE CB . 30744 1 56 . 1 . 1 6 6 ILE CG1 C 13 29.222 0.0 . 1 . . . . A 6 ILE CG1 . 30744 1 57 . 1 . 1 6 6 ILE CG2 C 13 17.641 0.0 . 1 . . . . A 6 ILE CG2 . 30744 1 58 . 1 . 1 6 6 ILE CD1 C 13 13.692 0.0 . 1 . . . . A 6 ILE CD1 . 30744 1 59 . 1 . 1 6 6 ILE N N 15 117.946 0.0 . 1 . . . . A 6 ILE N . 30744 1 60 . 1 . 1 7 7 LYS H H 1 8.20175 0.0 . 1 . . . . A 7 LYS H . 30744 1 61 . 1 . 1 7 7 LYS HA H 1 3.849375 0.0 . 1 . . . . A 7 LYS HA . 30744 1 62 . 1 . 1 7 7 LYS HB2 H 1 1.8235 0.0 . 2 . . . . A 7 LYS HB2 . 30744 1 63 . 1 . 1 7 7 LYS HG2 H 1 1.6597 0.0 . 2 . . . . A 7 LYS HG2 . 30744 1 64 . 1 . 1 7 7 LYS HD2 H 1 1.8905 0.0 . 2 . . . . A 7 LYS HD2 . 30744 1 65 . 1 . 1 7 7 LYS HE2 H 1 1.314 0.0 . 2 . . . . A 7 LYS HE2 . 30744 1 66 . 1 . 1 7 7 LYS HZ1 H 1 7.444 0.0 . 1 . . . . A 7 LYS HZ1 . 30744 1 67 . 1 . 1 7 7 LYS HZ2 H 1 7.444 0.0 . 1 . . . . A 7 LYS HZ2 . 30744 1 68 . 1 . 1 7 7 LYS HZ3 H 1 7.444 0.0 . 1 . . . . A 7 LYS HZ3 . 30744 1 69 . 1 . 1 7 7 LYS CA C 13 60.496 0.0 . 1 . . . . A 7 LYS CA . 30744 1 70 . 1 . 1 7 7 LYS CB C 13 32.402 0.0 . 1 . . . . A 7 LYS CB . 30744 1 71 . 1 . 1 7 7 LYS CG C 13 26.19 0.0 . 1 . . . . A 7 LYS CG . 30744 1 72 . 1 . 1 7 7 LYS CD C 13 27.423 0.0 . 1 . . . . A 7 LYS CD . 30744 1 73 . 1 . 1 7 7 LYS CE C 13 42.206 0.0 . 1 . . . . A 7 LYS CE . 30744 1 74 . 1 . 1 7 7 LYS N N 15 119.3045 0.0 . 1 . . . . A 7 LYS N . 30744 1 75 . 1 . 1 8 8 ALA H H 1 7.7475 0.0 . 1 . . . . A 8 ALA H . 30744 1 76 . 1 . 1 8 8 ALA HA H 1 4.10425 0.0 . 1 . . . . A 8 ALA HA . 30744 1 77 . 1 . 1 8 8 ALA HB1 H 1 1.5385 0.0 . 1 . . . . A 8 ALA HB1 . 30744 1 78 . 1 . 1 8 8 ALA HB2 H 1 1.5385 0.0 . 1 . . . . A 8 ALA HB2 . 30744 1 79 . 1 . 1 8 8 ALA HB3 H 1 1.5385 0.0 . 1 . . . . A 8 ALA HB3 . 30744 1 80 . 1 . 1 8 8 ALA CA C 13 55.142 0.0 . 1 . . . . A 8 ALA CA . 30744 1 81 . 1 . 1 8 8 ALA CB C 13 18.267 0.0 . 1 . . . . A 8 ALA CB . 30744 1 82 . 1 . 1 8 8 ALA N N 15 119.284 0.0 . 1 . . . . A 8 ALA N . 30744 1 83 . 1 . 1 9 9 ILE H H 1 8.08633333333 0.0 . 1 . . . . A 9 ILE H . 30744 1 84 . 1 . 1 9 9 ILE HA H 1 3.74185714286 0.0 . 1 . . . . A 9 ILE HA . 30744 1 85 . 1 . 1 9 9 ILE HB H 1 1.8718 0.0 . 1 . . . . A 9 ILE HB . 30744 1 86 . 1 . 1 9 9 ILE HG12 H 1 0.9135 0.0 . 2 . . . . A 9 ILE HG12 . 30744 1 87 . 1 . 1 9 9 ILE HD11 H 1 0.876 0.0 . 1 . . . . A 9 ILE HD11 . 30744 1 88 . 1 . 1 9 9 ILE HD12 H 1 0.876 0.0 . 1 . . . . A 9 ILE HD12 . 30744 1 89 . 1 . 1 9 9 ILE HD13 H 1 0.876 0.0 . 1 . . . . A 9 ILE HD13 . 30744 1 90 . 1 . 1 9 9 ILE CA C 13 64.761 0.0 . 1 . . . . A 9 ILE CA . 30744 1 91 . 1 . 1 9 9 ILE CB C 13 38.317 0.0 . 1 . . . . A 9 ILE CB . 30744 1 92 . 1 . 1 9 9 ILE CD1 C 13 13.025 0.0 . 1 . . . . A 9 ILE CD1 . 30744 1 93 . 1 . 1 9 9 ILE N N 15 117.189 0.0 . 1 . . . . A 9 ILE N . 30744 1 94 . 1 . 1 10 10 ALA H H 1 8.37325 0.0 . 1 . . . . A 10 ALA H . 30744 1 95 . 1 . 1 10 10 ALA HA H 1 3.964 0.0 . 1 . . . . A 10 ALA HA . 30744 1 96 . 1 . 1 10 10 ALA HB1 H 1 1.4555 0.0 . 1 . . . . A 10 ALA HB1 . 30744 1 97 . 1 . 1 10 10 ALA HB2 H 1 1.4555 0.0 . 1 . . . . A 10 ALA HB2 . 30744 1 98 . 1 . 1 10 10 ALA HB3 H 1 1.4555 0.0 . 1 . . . . A 10 ALA HB3 . 30744 1 99 . 1 . 1 10 10 ALA CA C 13 55.231 0.0 . 1 . . . . A 10 ALA CA . 30744 1 100 . 1 . 1 10 10 ALA CB C 13 18.897 0.0 . 1 . . . . A 10 ALA CB . 30744 1 101 . 1 . 1 10 10 ALA N N 15 120.042 0.0 . 1 . . . . A 10 ALA N . 30744 1 102 . 1 . 1 11 11 LYS H H 1 7.9466 0.0 . 1 . . . . A 11 LYS H . 30744 1 103 . 1 . 1 11 11 LYS HA H 1 4.01636363636 0.0 . 1 . . . . A 11 LYS HA . 30744 1 104 . 1 . 1 11 11 LYS HB2 H 1 1.913 0.0 . 2 . . . . A 11 LYS HB2 . 30744 1 105 . 1 . 1 11 11 LYS HG2 H 1 1.50466666667 0.0 . 2 . . . . A 11 LYS HG2 . 30744 1 106 . 1 . 1 11 11 LYS HZ1 H 1 7.522 0.0 . 1 . . . . A 11 LYS HZ1 . 30744 1 107 . 1 . 1 11 11 LYS HZ2 H 1 7.522 0.0 . 1 . . . . A 11 LYS HZ2 . 30744 1 108 . 1 . 1 11 11 LYS HZ3 H 1 7.522 0.0 . 1 . . . . A 11 LYS HZ3 . 30744 1 109 . 1 . 1 11 11 LYS CA C 13 58.684 0.0 . 1 . . . . A 11 LYS CA . 30744 1 110 . 1 . 1 11 11 LYS CB C 13 29.129 0.0 . 1 . . . . A 11 LYS CB . 30744 1 111 . 1 . 1 11 11 LYS CG C 13 25.1565 0.0 . 1 . . . . A 11 LYS CG . 30744 1 112 . 1 . 1 11 11 LYS CD C 13 26.178 0.0 . 1 . . . . A 11 LYS CD . 30744 1 113 . 1 . 1 11 11 LYS N N 15 119.038 0.0 . 1 . . . . A 11 LYS N . 30744 1 114 . 1 . 1 11 11 LYS NZ N 15 120.641 0.0 . 1 . . . . A 11 LYS NZ . 30744 1 115 . 1 . 1 12 12 ALA H H 1 7.80375 0.0 . 1 . . . . A 12 ALA H . 30744 1 116 . 1 . 1 12 12 ALA HA H 1 4.1755 0.0 . 1 . . . . A 12 ALA HA . 30744 1 117 . 1 . 1 12 12 ALA HB1 H 1 1.49475 0.0 . 1 . . . . A 12 ALA HB1 . 30744 1 118 . 1 . 1 12 12 ALA HB2 H 1 1.49475 0.0 . 1 . . . . A 12 ALA HB2 . 30744 1 119 . 1 . 1 12 12 ALA HB3 H 1 1.49475 0.0 . 1 . . . . A 12 ALA HB3 . 30744 1 120 . 1 . 1 12 12 ALA CA C 13 54.035 0.0 . 1 . . . . A 12 ALA CA . 30744 1 121 . 1 . 1 12 12 ALA CB C 13 18.593 0.0 . 1 . . . . A 12 ALA CB . 30744 1 122 . 1 . 1 12 12 ALA N N 15 117.36 0.0 . 1 . . . . A 12 ALA N . 30744 1 123 . 1 . 1 13 13 ALA H H 1 8.051 0.0 . 1 . . . . A 13 ALA H . 30744 1 124 . 1 . 1 13 13 ALA HA H 1 4.22775 0.0 . 1 . . . . A 13 ALA HA . 30744 1 125 . 1 . 1 13 13 ALA HB1 H 1 1.41125 0.0 . 1 . . . . A 13 ALA HB1 . 30744 1 126 . 1 . 1 13 13 ALA HB2 H 1 1.41125 0.0 . 1 . . . . A 13 ALA HB2 . 30744 1 127 . 1 . 1 13 13 ALA HB3 H 1 1.41125 0.0 . 1 . . . . A 13 ALA HB3 . 30744 1 128 . 1 . 1 13 13 ALA CA C 13 55.316 0.0 . 1 . . . . A 13 ALA CA . 30744 1 129 . 1 . 1 13 13 ALA CB C 13 19.104 0.0 . 1 . . . . A 13 ALA CB . 30744 1 130 . 1 . 1 13 13 ALA N N 15 119.217 0.0 . 1 . . . . A 13 ALA N . 30744 1 131 . 1 . 1 14 14 GLY HA2 H 1 3.888 0.0 . 2 . . . . A 14 GLY HA2 . 30744 1 132 . 1 . 1 14 14 GLY CA C 13 45.343 0.0 . 1 . . . . A 14 GLY CA . 30744 1 133 . 1 . 1 14 14 GLY N N 15 111.991 0.0 . 1 . . . . A 14 GLY N . 30744 1 134 . 1 . 1 15 15 NH2 HN1 H 1 7.9265 0.0 . 1 . . . . A 15 NH2 HN1 . 30744 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 30744 _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 1 _Spectral_peak_list.Experiment_name '2D NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1Hx 1Hy noesy_hsp1_sds_poly.nv {6009.62 } {6009.62 } {500.1320 } {500.1320 } 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 1Hy.L 1Hy.P 1Hy.W 1Hy.B 1Hy.E 1Hy.J 1Hy.U vol int stat comment flag0 0 {4.HN} 7.802 0.041 0.041 ? 0.000 {?} {4.HB1} 2.867 0.337 0.133 ? 0.000 {?} 8.94908 8.94908 0 {?} 0 1 {4.HN} 7.799 0.040 0.040 ++ 0.000 {?} {4.HA} 4.307 0.060 0.060 ++ 0.000 {?} 16.64226 16.64226 0 {?} 0 2 {14.HN} 7.940 0.055 0.055 ? 0.000 {?} {14.HA2} 3.888 0.117 0.095 ++ 0.000 {?} 14.56904 14.56904 0 {?} 0 3 {12.HN} 7.817 nan 0.051 ? 0.000 {?} {12.HA} 4.165 0.419 0.084 ? 0.000 {?} 8.60641 8.60641 0 {?} 0 4 {13.HN} 8.088 0.017 0.037 ++ 0.000 {?} {13.HA} 4.199 0.028 0.055 ++ 0.000 {?} 77.17121 77.17121 0 {?} 0 5 {13.HN} 8.092 0.020 0.036 ? 0.000 {?} {12.HN} 7.808 0.050 0.083 ++ 0.000 {?} 68.21216 68.21216 0 {?} 0 6 {14.HN} 7.940 0.038 0.048 ++ 0.000 {?} {13.HA} 4.189 0.064 0.085 ++ 0.000 {?} 45.90742 45.90742 0 {?} 0 7 {13.HN} 8.092 0.041 0.040 ++ 0.000 {?} {12.HA} 4.140 0.030 0.027 ++ 0.000 {?} 25.07659 25.07659 0 {?} 0 8 {12.HN} 7.823 0.032 0.048 ++ 0.000 {?} {13.HN} 8.085 0.051 0.085 ++ 0.000 {?} 64.88980 64.88980 0 {?} 0 9 {5.HN} 7.885 0.032 0.038 ++ 0.000 {?} {5.HA} 4.192 0.050 0.065 ++ 0.000 {?} 42.39100 42.39100 0 {?} 0 10 {5.HN} 7.886 0.023 0.023 ? 0.000 {?} {4.HA} 4.310 0.069 0.047 ++ 0.000 {?} 18.03503 18.03503 0 {?} 0 11 {8.HN} 7.776 0.016 0.030 ++ 0.000 {?} {8.HA} 4.099 0.039 0.068 ++ 0.000 {?} 28.55079 28.55079 0 {?} 0 12 {5.HN} 7.886 0.017 0.018 ? 0.000 {?} {3.HA} 4.072 0.046 0.037 ++ 0.000 {?} 9.72587 9.72587 0 {?} 0 13 {3.HN} 8.051 0.030 0.045 ++ 0.000 {?} {3.HA} 4.072 0.048 0.085 ++ 0.000 {?} 31.84400 31.84400 0 {?} 0 14 {3.HN} 8.054 0.031 0.043 ? 0.000 {?} {4.HN} 7.796 0.041 0.062 ++ 0.000 {?} 18.85753 18.85753 0 {?} 0 15 {4.HN} 7.797 0.020 0.028 ++ 0.000 {?} {3.HN} 8.051 0.042 0.066 ++ 0.000 {?} 32.09948 32.09948 0 {?} 0 16 {6.HN} 8.213 0.016 0.027 ? 0.000 {?} {6.HA} 3.643 0.041 0.058 ++ 0.000 {?} 26.01795 26.01795 0 {?} 0 17 {6.HN} 8.214 0.017 0.017 ? 0.000 {?} {3.HA} 4.072 0.033 0.032 ++ 0.000 {?} 11.65888 11.65888 0 {?} 0 18 {7.HN} 8.230 0.016 0.034 ++ 0.000 {?} {7.HA} 3.843 0.033 0.066 ++ 0.000 {?} 55.81388 55.81388 0 {?} 0 19 {7.HN} 8.234 0.007 0.011 ++ 0.000 {?} {6.HA} 3.641 0.039 0.046 ++ 0.000 {?} 18.30249 18.30249 0 {?} 0 20 {2.HN} 8.787 0.030 0.068 ? 0.000 {?} {2.HA} 3.904 0.031 0.087 ? 0.000 {?} 44.25867 44.25867 0 {?} 0 21 {3.HN} 8.046 0.017 0.039 ? 0.000 {?} {2.HA} 3.901 0.049 0.056 ++ 0.000 {?} 15.30268 15.30268 0 {?} 0 22 {2.HN} 8.787 0.023 0.026 ++ 0.000 {?} {3.HN} 8.044 0.036 0.044 ++ 0.000 {?} 17.76829 17.76829 0 {?} 0 23 {3.HN} 8.049 0.018 0.018 ? 0.000 {?} {2.HN} 8.790 0.104 0.041 ? 0.000 {?} 7.37362 7.37362 0 {?} 0 24 {8.HN} 7.775 0.023 0.023 ? 0.000 {?} {7.HA} 3.844 0.039 0.036 ++ 0.000 {?} 9.99669 9.99669 0 {?} 0 25 {7.HN} 8.230 0.018 0.013 ? 0.000 {?} {8.HN} 7.773 0.063 0.041 ++ 0.000 {?} 7.34649 7.34649 0 {?} 0 26 {8.HN} 7.774 0.016 0.012 ++ 0.000 {?} {7.HN} 8.227 0.031 0.024 ++ 0.000 {?} 9.27888 9.27888 0 {?} 0 27 {14.HN} 7.948 0.022 0.022 ? 0.000 {?} {13.HN} 8.089 0.042 0.044 ++ 0.000 {?} 14.27192 14.27192 0 {?} 0 28 {13.HN} 8.092 0.018 0.034 ? 0.000 {?} {14.HN} 7.934 0.032 0.044 ++ 0.000 {?} 22.53889 22.53889 0 {?} 0 29 {4.HN} 7.797 0.020 0.020 ? 0.000 {?} {5.HN} 7.881 0.007 0.019 ++ 0.000 {?} 60.96284 60.96284 0 {?} 0 30 {10.HN} 8.414 0.009 0.019 ? 0.000 {?} {9.HN} 8.107 0.060 0.075 ++ 0.000 {?} 12.86166 12.86166 0 {?} 0 31 {9.HN} 8.113 0.018 0.018 ? 0.000 {?} {10.HN} 8.402 0.058 0.067 ++ 0.000 {?} 11.42986 11.42986 0 {?} 0 32 {5.HN} 7.887 0.004 0.019 ? 0.000 {?} {4.HN} 7.789 0.041 0.068 ++ 0.000 {?} 23.25611 23.25611 0 {?} 0 33 {10.HN} 8.409 0.022 0.050 ? 0.000 {?} {10.HA} 3.958 0.041 0.085 ++ 0.000 {?} 54.22083 54.22083 0 {?} 0 34 {9.HN} 8.110 0.032 0.032 ? 0.000 {?} {9.HA} 3.727 0.039 0.063 ++ 0.000 {?} 18.75227 18.75227 0 {?} 0 35 {6.HN} 8.211 0.029 0.033 ++ 0.000 {?} {5.HN} 7.882 0.040 0.045 ++ 0.000 {?} 12.86166 12.86166 0 {?} 0 36 {5.HN} 7.887 0.024 0.024 ? 0.000 {?} {6.HN} 8.212 0.061 0.054 ++ 0.000 {?} 10.72236 10.72236 0 {?} 0 37 {2.HN} 8.792 0.032 0.062 ++ 0.000 {?} {2.HB} 1.873 0.047 0.092 ++ 0.000 {?} 43.05474 43.05474 0 {?} 0 38 {10.HN} 8.410 0.026 0.061 ++ 0.000 {?} {10.HB1} 1.452 0.038 0.087 ++ 0.000 {?} 85.24989 85.24989 0 {?} 0 39 {7.HN} 8.217 0.031 0.041 ? 0.000 {?} {7.HB1} 1.526 0.043 0.062 ++ 0.000 {?} 18.72028 18.72028 0 {?} 0 40 {6.HN} 8.215 0.018 0.034 ++ 0.000 {?} {6.HB} 2.001 0.039 0.067 ++ 0.000 {?} 19.09359 19.09359 0 {?} 0 41 {3.HN} 8.049 0.048 0.048 ? 0.000 {?} {3.HB1} 1.878 0.047 0.047 ++ 0.000 {?} 8.62462 8.62462 0 {?} 0 42 {5.HN} 7.888 0.024 0.065 ? 0.000 {?} {5.HB1} 1.528 0.050 0.103 ++ 0.000 {?} 64.38083 64.38083 0 {?} 0 43 {12.HN} 7.820 0.018 0.058 ? 0.000 {?} {12.HB1} 1.495 0.048 0.132 ++ 0.000 {?} 112.66859 112.66859 0 {?} 0 44 {8.HN} 7.777 0.035 0.052 ? 0.000 {?} {8.HB1} 1.531 0.035 0.085 ++ 0.000 {?} 78.85336 78.85336 0 {?} 0 45 {11.HN} 8.101 0.013 0.045 ? 0.000 {?} {11.HA} 4.004 0.055 0.084 ++ 0.000 {?} 73.79111 73.79111 0 {?} 0 46 {10.HN} 8.409 0.025 0.032 ++ 0.000 {?} {7.HA} 3.843 0.056 0.062 ++ 0.000 {?} 18.30249 18.30249 0 {?} 0 47 {10.HN} 8.410 0.028 0.030 ++ 0.000 {?} {9.HA} 3.727 0.061 0.065 ++ 0.000 {?} 16.52552 16.52552 0 {?} 0 48 {10.HN} 8.408 0.026 0.026 ? 0.000 {?} {6.HA} 3.642 0.125 0.055 ? 0.000 {?} 8.62050 8.62050 0 {?} 0 49 {12.HN} 7.819 0.024 0.031 ++ 0.000 {?} {11.HA} 4.011 0.065 0.089 ++ 0.000 {?} 24.61620 24.61620 0 {?} 0 50 {12.HN} 7.819 0.026 0.032 ++ 0.000 {?} {9.HA} 3.728 0.050 0.060 ++ 0.000 {?} 19.79716 19.79716 0 {?} 0 51 {5.HB1} 1.547 0.022 0.034 ? 0.000 {?} {2.HA} 3.901 0.041 0.071 ++ 0.000 {?} 37.76704 37.76704 0 {?} 0 52 {2.HA} 3.909 0.039 0.039 ? 0.000 {?} {5.HB1} 1.538 0.042 0.065 ++ 0.000 {?} 59.51037 59.51037 0 {?} 0 53 {13.HN} 8.096 0.036 0.078 ? 0.000 {?} {13.HB1} 1.458 0.047 0.104 ++ 0.000 {?} 173.54181 173.54181 0 {?} 0 54 {3.HN} 8.018 0.032 0.033 ++ 0.000 {?} {3.HB2} 1.454 0.086 0.091 ++ 0.000 {?} 15.23359 15.23359 0 {?} 0 55 {7.HZ1} 7.451 0.088 0.088 ? 0.000 {?} {7.HE1} 2.953 0.055 0.090 ++ 0.000 {?} 44.85083 44.85083 0 {?} 0 56 {7.HZ1} 7.464 0.043 0.072 ? 0.000 {?} {7.HD1} 1.687 0.082 0.074 ++ 0.000 {?} 10.47056 10.47056 0 {?} 0 57 {11.HN} 8.105 0.013 0.048 ? 0.000 {?} {11.HB2} 1.878 0.053 0.112 ++ 0.000 {?} 28.90059 28.90059 0 {?} 0 58 {2.HN} 8.786 0.050 0.064 ++ 0.000 {?} {2.HG12} 1.637 0.068 0.085 ++ 0.000 {?} 26.21249 26.21249 0 {?} 0 59 {2.HN} 8.782 0.021 0.018 ? 0.000 {?} {2.HG11} 1.249 0.010 0.008 ? 0.000 {?} 12.77019 12.77019 0 {?} 0 60 {2.HN} 8.789 0.031 0.041 ++ 0.000 {?} {2.HD11} 0.971 0.044 0.069 ++ 0.000 {?} 27.39500 27.39500 0 {?} 0 61 {?3.HN} 8.052 0.024 0.036 ++ 0.000 {?} {?2.HD11} 0.974 0.044 0.070 ++ 0.000 {?} 23.71833 23.71833 1 {?} 0 62 {10.HN} 8.409 0.027 0.040 ++ 0.000 {?} {9.HB} 1.951 0.048 0.111 ? 0.000 {?} 16.35051 16.35051 0 {?} 0 63 {?6.HN} 8.223 0.034 0.055 ++ 0.000 {?} {?3.HB1} 1.879 0.066 0.113 ++ 0.000 {?} 33.74239 33.74239 0 {?} 0 64 {7.HN} 8.229 0.023 0.030 ++ 0.000 {?} {7.HD1} 1.698 0.072 0.088 ++ 0.000 {?} 21.39661 21.39661 0 {?} 0 65 {?3.HN} 8.054 0.025 0.043 ++ 0.000 {?} {?2.HG12} 1.650 0.072 0.097 ++ 0.000 {?} 14.79834 14.79834 0 {?} 0 66 {12.HN} 7.818 0.028 0.052 ? 0.000 {?} {11.HB2} 1.877 0.048 0.085 ++ 0.000 {?} 26.55058 26.55058 0 {?} 0 67 {8.HN} 7.797 0.030 0.042 ++ 0.000 {?} {7.HD1} 1.686 0.098 0.125 ++ 0.000 {?} 25.48353 25.48353 0 {?} 0 68 {2.HA} 3.909 0.024 0.041 ? 0.000 {?} {2.HN} 8.785 0.051 0.093 ++ 0.000 {?} 39.49155 39.49155 0 {?} 0 69 {10.HA} 3.963 0.021 0.057 ? 0.000 {?} {10.HN} 8.402 0.049 0.104 ? 0.000 {?} 36.11618 36.11618 0 {?} 0 70 {7.HA} 3.847 0.050 0.050 ? 0.000 {?} {7.HN} 8.227 0.065 0.076 ++ 0.000 {?} 14.08256 14.08256 0 {?} 0 71 {6.HA} 3.649 0.043 0.049 ? 0.000 {?} {6.HN} 8.208 0.067 0.078 ++ 0.000 {?} 20.13649 20.13649 0 {?} 0 72 {9.HA} 3.733 0.039 0.051 ? 0.000 {?} {9.HN} 8.109 0.069 0.106 ++ 0.000 {?} 30.29468 30.29468 0 {?} 0 73 {14.HA1} 3.870 0.024 0.057 ? 0.000 {?} {14.HN} 7.934 0.042 0.087 ++ 0.000 {?} 67.02821 67.02821 0 {?} 0 74 {11.HA} 4.016 0.024 0.061 ? 0.000 {?} {11.HN} 8.093 0.050 0.102 ++ 0.000 {?} 39.47403 39.47403 0 {?} 0 75 {3.HA} 4.101 0.046 0.051 ? 0.000 {?} {3.HN} 8.105 0.050 0.065 ++ 0.000 {?} 9.51215 9.51215 0 {?} 0 76 {13.HA} 4.192 0.052 0.073 ? 0.000 {?} {13.HN} 8.090 0.049 0.078 ++ 0.000 {?} 29.33895 29.33895 0 {?} 0 77 {8.HA} 4.107 0.054 0.054 ? 0.000 {?} {8.HN} 7.778 0.055 0.086 ++ 0.000 {?} 25.14622 25.14622 0 {?} 0 78 {12.HA} 4.170 0.034 0.048 ? 0.000 {?} {12.HN} 7.816 0.045 0.072 ++ 0.000 {?} 18.80498 18.80498 0 {?} 0 79 {5.HA} 4.205 0.030 0.042 ? 0.000 {?} {5.HN} 7.913 0.073 0.078 ++ 0.000 {?} 17.90922 17.90922 0 {?} 0 80 {4.HA} 4.311 0.051 0.051 ? 0.000 {?} {4.HN} 7.793 0.056 0.051 ++ 0.000 {?} 6.01431 6.01431 0 {?} 0 81 {9.HA} 3.731 0.052 0.052 ? 0.000 {?} {10.HN} 8.405 0.057 0.060 ++ 0.000 {?} 13.58204 13.58204 0 {?} 0 82 {7.HA} 3.846 0.043 0.054 ? 0.000 {?} {10.HN} 8.405 0.053 0.064 ++ 0.000 {?} 17.69903 17.69903 0 {?} 0 83 {6.HA} 3.646 0.046 0.046 ? 0.000 {?} {9.HN} 8.114 0.069 0.064 ++ 0.000 {?} 10.95378 10.95378 0 {?} 0 84 {6.HA} 3.645 0.037 0.037 ? 0.000 {?} {10.HN} 8.407 0.095 0.056 ++ 0.000 {?} 8.06564 8.06564 0 {?} 0 85 {9.HA} 3.734 0.024 0.051 ? 0.000 {?} {12.HN} 7.812 0.053 0.073 ++ 0.000 {?} 14.44617 14.44617 0 {?} 0 86 {7.HA} 3.853 0.039 0.039 ? 0.000 {?} {9.HN} 8.112 0.073 0.073 ++ 0.000 {?} 9.26906 9.26906 0 {?} 0 87 {11.HA} 4.028 0.039 0.039 ? 0.000 {?} {14.HN} 7.936 0.082 0.074 ++ 0.000 {?} 9.67254 9.67254 0 {?} 0 88 {11.HA} 4.019 0.048 0.048 ? 0.000 {?} {12.HN} 7.818 0.046 0.072 ++ 0.000 {?} 18.26073 18.26073 0 {?} 0 89 {7.HA} 3.838 0.030 0.033 ? 0.000 {?} {8.HN} 7.774 0.060 0.064 ++ 0.000 {?} 14.71186 14.71186 0 {?} 0 90 {4.HB1} 2.856 0.083 0.114 ? 0.000 {?} {4.HA} 4.309 0.049 0.081 ++ 0.000 {?} 53.53090 53.53090 0 {?} 0 91 {13.HB1} 1.429 0.016 0.028 ? 0.000 {?} {13.HA} 4.191 0.049 0.095 ++ 0.000 {?} 105.00390 105.00390 0 {?} 0 92 {5.HB1} 1.463 0.010 0.032 ? 0.000 {?} {5.HA} 4.193 0.047 0.078 ++ 0.000 {?} 105.91106 105.91106 0 {?} 0 93 {12.HB1} 1.503 0.006 0.029 ? 0.000 {?} {12.HA} 4.171 0.042 0.088 ++ 0.000 {?} 285.44141 285.44141 0 {?} 0 94 {8.HB1} 1.531 0.035 0.056 ? 0.000 {?} {8.HA} 4.083 0.054 0.091 ++ 0.000 {?} 66.46099 66.46099 0 {?} 0 95 {10.HB1} 1.448 0.013 0.026 ? 0.000 {?} {10.HA} 3.958 0.035 0.079 ++ 0.000 {?} 144.49043 144.49043 0 {?} 0 96 {11.HG2} 1.469 0.010 0.019 ? 0.000 {?} {11.HA} 3.962 0.047 0.079 ++ 0.000 {?} 194.75464 194.75464 0 {?} 0 97 {7.HG2} 1.362 0.038 0.058 ? 0.000 {?} {7.HA} 3.836 0.076 0.058 ++ 0.000 {?} 14.99018 14.99018 0 {?} 0 98 {7.HD1} 1.701 0.028 0.048 ? 0.000 {?} {7.HA} 3.837 0.042 0.054 ++ 0.000 {?} 26.16599 26.16599 0 {?} 0 99 {7.HB2} 1.892 0.063 0.063 ? 0.000 {?} {7.HA} 3.840 0.047 0.061 ++ 0.000 {?} 38.94941 38.94941 0 {?} 0 100 {9.HB} 1.956 0.039 0.060 ? 0.000 {?} {9.HA} 3.728 0.065 0.065 ++ 0.000 {?} 20.68597 20.68597 0 {?} 0 101 {6.HB} 1.980 0.033 0.070 ? 0.000 {?} {6.HA} 3.640 0.069 0.055 ++ 0.000 {?} 17.92040 17.92040 0 {?} 0 102 {2.HB} 1.882 0.041 0.059 ? 0.000 {?} {2.HA} 3.898 0.007 0.046 ? 0.000 {?} 21.42289 21.42289 0 {?} 0 103 {11.HB2} 1.889 0.078 0.078 ? 0.000 {?} {11.HA} 4.012 0.033 0.058 ++ 0.000 {?} 90.64062 90.64062 0 {?} 0 104 {3.HB2} 1.725 0.022 0.049 ? 0.000 {?} {3.HA} 4.067 0.048 0.068 ++ 0.000 {?} 38.64624 38.64624 0 {?} 0 105 {11.HB2} 1.684 0.022 0.027 ? 0.000 {?} {11.HA} 4.052 0.053 0.127 ? 0.000 {?} 29.41817 29.41817 0 {?} 0 106 {3.HG} 1.648 0.040 0.040 ? 0.000 {?} {3.HA} 4.068 0.059 0.055 ++ 0.000 {?} 22.78069 22.78069 0 {?} 0 107 {11.HG1} 1.569 0.013 0.020 ? 0.000 {?} {11.HA} 4.022 0.027 0.048 ++ 0.000 {?} 89.21680 89.21680 0 {?} 0 108 {11.HB2} 1.884 0.041 0.068 ? 0.000 {?} {8.HA} 4.093 0.050 0.055 ++ 0.000 {?} 26.25113 26.25113 0 {?} 0 109 {3.HD11} 0.975 0.039 0.049 ? 0.000 {?} {3.HA} 4.077 0.045 0.086 ++ 0.000 {?} 88.83311 88.83311 0 {?} 0 110 {3.HD21} 0.898 0.056 0.056 ? 0.000 {?} {3.HA} 4.073 0.036 0.073 ++ 0.000 {?} 109.45570 109.45570 0 {?} 0 111 {2.HG12} 0.965 0.028 0.054 ? 0.000 {?} {2.HA} 3.899 0.032 0.056 ++ 0.000 {?} 89.04044 89.04044 0 {?} 0 112 {9.HG12} 0.918 0.032 0.044 ? 0.000 {?} {9.HA} 3.728 0.050 0.099 ++ 0.000 {?} 96.41864 96.41864 0 {?} 0 113 {6.HG12} 0.893 0.042 0.042 ? 0.000 {?} {6.HA} 3.637 0.041 0.083 ++ 0.000 {?} 63.30100 63.30100 0 {?} 0 114 {9.HG11} 0.846 0.024 0.048 ? 0.000 {?} {9.HA} 3.735 0.043 0.077 ++ 0.000 {?} 45.52094 45.52094 0 {?} 0 115 {6.HG11} 0.835 0.032 0.065 ++ 0.000 {?} {6.HA} 3.639 0.038 0.073 ++ 0.000 {?} 49.47029 49.47029 0 {?} 0 116 {9.HN} 8.118 0.017 0.030 ? 0.000 {?} {9.HB} 1.947 0.084 0.064 ++ 0.000 {?} 11.86388 11.86388 0 {?} 0 117 {7.HE1} 2.959 0.051 0.067 ++ 0.000 {?} {7.HZ1} 7.453 0.080 0.108 ++ 0.000 {?} 36.91818 36.91818 0 {?} 0 118 {4.HB1} 2.888 0.068 0.113 ? 0.000 {?} {4.HN} 7.797 0.077 0.074 ++ 0.000 {?} 19.85611 19.85611 0 {?} 0 119 {7.HD1} 1.701 0.042 0.052 ? 0.000 {?} {7.HZ1} 7.483 0.074 0.107 ? 0.000 {?} 5.52821 5.52821 0 {?} 0 120 {5.HB1} 1.547 0.011 0.042 ? 0.000 {?} {5.HN} 7.879 0.038 0.087 ++ 0.000 {?} 33.84528 33.84528 0 {?} 0 121 {12.HB1} 1.491 0.013 0.062 ? 0.000 {?} {12.HN} 7.808 0.039 0.079 ++ 0.000 {?} 36.52570 36.52570 0 {?} 0 122 {10.HB1} 1.455 0.013 0.038 ? 0.000 {?} {10.HN} 8.403 0.036 0.077 ++ 0.000 {?} 6.99652 6.99652 0 {?} 0 123 {2.HB} 1.875 0.072 0.072 ? 0.000 {?} {2.HN} 8.785 0.040 0.067 ++ 0.000 {?} 21.81644 21.81644 0 {?} 0 124 {8.HB1} 1.545 0.011 0.042 ? 0.000 {?} {8.HN} 7.779 0.041 0.095 ++ 0.000 {?} 77.75351 77.75351 0 {?} 0 125 {13.HB1} 1.455 0.019 0.055 ? 0.000 {?} {13.HN} 7.932 0.038 0.077 ++ 0.000 {?} 49.09396 49.09396 0 {?} 0 126 {3.HB2} 1.460 0.027 0.027 ? 0.000 {?} {3.HN} 8.089 0.047 0.085 ++ 0.000 {?} 163.58420 163.58420 0 {?} 0 127 {7.HB2} 1.544 0.035 0.037 ? 0.000 {?} {7.HN} 8.211 0.050 0.078 ++ 0.000 {?} 20.56351 20.56351 0 {?} 0 128 {6.HB} 2.005 0.043 0.060 ? 0.000 {?} {6.HN} 8.212 0.055 0.077 ++ 0.000 {?} 20.98631 20.98631 0 {?} 0 129 {11.HB2} 1.954 0.024 0.056 ? 0.000 {?} {11.HN} 8.116 0.056 0.063 ++ 0.000 {?} 18.18552 18.18552 0 {?} 0 130 {3.HB1} 1.885 0.021 0.091 ? 0.000 {?} {3.HN} 8.095 0.038 0.091 ++ 0.000 {?} 22.72792 22.72792 0 {?} 0 131 {9.HB} 1.956 0.038 0.065 ? 0.000 {?} {10.HN} 8.403 0.073 0.061 ++ 0.000 {?} 17.54323 17.54323 0 {?} 0 132 {3.HB1} 1.875 0.030 0.051 ? 0.000 {?} {6.HN} 8.223 0.064 0.062 ++ 0.000 {?} 17.02018 17.02018 0 {?} 0 133 {4.HB1} 2.886 0.080 0.109 ? 0.000 {?} {5.HN} 7.883 0.084 0.056 ++ 0.000 {?} 12.04077 12.04077 0 {?} 0 134 {5.HN} 7.885 0.036 0.043 ++ 0.000 {?} {4.HB1} 2.874 0.128 0.137 ++ 0.000 {?} 21.65105 21.65105 0 {?} 0 135 {3.HA} 4.074 0.020 0.048 ? 0.000 {?} {6.HB} 2.003 0.048 0.053 ++ 0.000 {?} 20.71896 20.71896 0 {?} 0 136 {6.HB} 2.004 0.046 0.046 ? 0.000 {?} {3.HA} 4.067 0.065 0.050 ++ 0.000 {?} 14.45651 14.45651 0 {?} 0 137 {5.HA} 4.170 0.028 0.047 ? 0.000 {?} {8.HB1} 1.509 0.032 0.069 ? 0.000 {?} 61.80879 61.80879 0 {?} 0 138 {8.HB1} 1.538 0.012 0.021 ? 0.000 {?} {5.HA} 4.194 0.047 0.088 ++ 0.000 {?} 190.83209 190.83209 0 {?} 0 139 {7.HA} 3.848 0.041 0.041 ? 0.000 {?} {10.HB1} 1.452 0.040 0.074 ++ 0.000 {?} 54.52488 54.52488 0 {?} 0 140 {10.HB1} 1.458 0.025 0.036 ? 0.000 {?} {7.HA} 3.858 0.022 0.082 ? 0.000 {?} 41.19165 41.19165 0 {?} 0 141 {8.HA} 4.097 0.023 0.055 ? 0.000 {?} {11.HB2} 1.881 0.048 0.079 ++ 0.000 {?} 37.52077 37.52077 0 {?} 0 142 {9.HA} 3.730 0.032 0.052 ? 0.000 {?} {12.HB1} 1.504 0.045 0.079 ++ 0.000 {?} 53.76137 53.76137 0 {?} 0 143 {12.HB1} 1.510 0.030 0.063 ? 0.000 {?} {9.HA} 3.724 0.043 0.073 ++ 0.000 {?} 101.23315 101.23315 0 {?} 0 144 {10.HA} 3.936 0.011 0.023 ? 0.000 {?} {13.HB1} 1.451 0.030 0.056 ++ 0.000 {?} 236.83731 236.83731 0 {?} 0 145 {3.HB1} 1.886 0.066 0.066 ? 0.000 {?} {4.HN} 7.802 0.093 0.101 ++ 0.000 {?} 30.31343 30.31343 0 {?} 0 146 {7.HD1} 1.704 0.060 0.084 ? 0.000 {?} {8.HN} 7.792 0.109 0.073 ++ 0.000 {?} 21.23540 21.23540 0 {?} 0 147 {?5.HB1} 1.539 0.015 0.029 ? 0.000 {?} {?3.HN} 8.104 0.087 0.096 ++ 0.000 {?} 32.05450 32.05450 0 {?} 0 148 {?12.HB1} 1.497 0.015 0.040 ? 0.000 {?} {?11.HN} 8.087 0.051 0.078 ++ 0.000 {?} 48.39705 48.39705 0 {?} 0 149 {6.HA} 3.636 0.021 0.023 ? 0.000 {?} {6.HB} 1.972 0.089 0.094 ++ 0.000 {?} 24.34603 24.34603 0 {?} 0 150 {9.HA} 3.730 0.044 0.053 ? 0.000 {?} {9.HB} 1.955 0.072 0.080 ++ 0.000 {?} 24.05913 24.05913 0 {?} 0 151 {7.HA} 3.847 0.044 0.055 ? 0.000 {?} {7.HB2} 1.875 0.062 0.111 ++ 0.000 {?} 87.62682 87.62682 0 {?} 0 152 {2.HA} 3.908 0.026 0.042 ++ 0.000 {?} {2.HB} 1.879 0.049 0.084 ++ 0.000 {?} 80.58525 80.58525 0 {?} 0 153 {11.HA} 4.016 0.032 0.063 ++ 0.000 {?} {11.HB2} 1.881 0.051 0.100 ++ 0.000 {?} 123.15112 123.15112 0 {?} 0 154 {7.HA} 3.845 0.028 0.042 ? 0.000 {?} {7.HB1} 1.695 0.059 0.084 ++ 0.000 {?} 21.49516 21.49516 0 {?} 0 155 {3.HA} 4.079 0.034 0.047 ? 0.000 {?} {3.HB2} 1.719 0.044 0.079 ++ 0.000 {?} 37.15389 37.15389 0 {?} 0 156 {2.HA} 3.909 0.030 0.030 ++ 0.000 {?} {2.HG12} 1.633 0.079 0.058 ++ 0.000 {?} 17.95458 17.95458 0 {?} 0 157 {10.HA} 3.965 0.019 0.040 ? 0.000 {?} {10.HB1} 1.453 0.043 0.079 ++ 0.000 {?} 53.77489 53.77489 0 {?} 0 158 {8.HA} 4.106 0.022 0.047 ? 0.000 {?} {8.HB1} 1.521 0.043 0.080 ++ 0.000 {?} 47.58437 47.58437 0 {?} 0 159 {12.HA} 4.213 0.025 0.044 ? 0.000 {?} {12.HB1} 1.493 0.044 0.067 ++ 0.000 {?} 49.38354 49.38354 0 {?} 0 160 {5.HA} 4.172 0.023 0.040 ? 0.000 {?} {5.HB1} 1.445 0.022 0.047 ? 0.000 {?} 21.24323 21.24323 0 {?} 0 161 {11.HA} 4.007 0.021 0.049 ? 0.000 {?} {11.HD1} 1.452 0.042 0.062 ++ 0.000 {?} 45.28529 45.28529 0 {?} 0 162 {7.HA} 3.846 0.026 0.057 ? 0.000 {?} {7.HG2} 1.352 0.051 0.068 ++ 0.000 {?} 37.23848 37.23848 0 {?} 0 163 {2.HA} 3.905 0.029 0.029 ? 0.000 {?} {2.HG11} 1.253 0.093 0.055 ? 0.000 {?} 18.03056 18.03056 0 {?} 0 164 {?6.HA} 3.649 0.052 0.052 ? 0.000 {?} {?7.HB2} 1.860 0.073 0.081 ? 0.000 {?} 28.85553 28.85553 1 {?} 0 165 {3.HA} 4.076 0.049 0.049 ? 0.000 {?} {3.HD11} 0.970 0.050 0.066 ++ 0.000 {?} 26.52936 26.52936 0 {?} 0 166 {2.HA} 3.909 0.042 0.052 ? 0.000 {?} {2.HD11} 0.958 0.040 0.073 ++ 0.000 {?} 96.16709 96.16709 0 {?} 0 167 {9.HA} 3.732 0.075 0.084 ? 0.000 {?} {9.HG12} 0.895 0.031 0.067 ++ 0.000 {?} 96.83868 96.83868 0 {?} 0 168 {6.HA} 3.646 0.048 0.068 ? 0.000 {?} {6.HG12} 0.888 0.065 0.081 ? 0.000 {?} 52.21444 52.21444 0 {?} 0 169 {?3.HA} 4.077 0.038 0.064 ? 0.000 {?} {?6.HG12} 0.899 0.041 0.057 ++ 0.000 {?} 41.16022 41.16022 1 {?} 0 170 {4.HA} 4.309 0.041 0.041 ? 0.000 {?} {4.HB1} 2.853 0.104 0.104 ++ 0.000 {?} 13.26950 13.26950 0 {?} 0 171 {6.HG12} 1.867 0.031 0.057 ++ 0.000 {?} {6.HG11} 0.830 0.024 0.045 ++ 0.000 {?} 46.91870 46.91870 0 {?} 0 172 {6.HB} 1.980 0.053 0.072 ? 0.000 {?} {6.HG12} 0.826 0.036 0.048 ++ 0.000 {?} 10.19467 10.19467 0 {?} 0 173 {6.HG12} 0.818 0.030 0.052 ? 0.000 {?} {6.HB} 1.991 0.052 0.100 ++ 0.000 {?} 27.93658 27.93658 0 {?} 0 174 {6.HG11} 0.833 0.027 0.044 ++ 0.000 {?} {6.HG12} 1.864 0.042 0.089 ++ 0.000 {?} 113.69632 113.69632 0 {?} 0 175 {6.HG12} 1.118 0.048 0.048 ? 0.000 {?} {6.HD11} 0.829 0.026 0.050 ++ 0.000 {?} 37.13002 37.13002 0 {?} 0 176 {6.HD11} 0.831 0.021 0.062 ? 0.000 {?} {6.HG12} 1.105 0.023 0.045 ++ 0.000 {?} 42.67757 42.67757 0 {?} 0 177 {5.HN} 7.887 0.018 0.030 ? 0.000 {?} {2.HA} 3.900 0.046 0.056 ++ 0.000 {?} 21.14213 21.14213 0 {?} 0 178 {4.HN} 7.782 0.021 0.021 ? 0.000 {?} {3.HB1} 1.879 0.041 0.059 ++ 0.000 {?} 27.58312 27.58312 0 {?} 0 179 {2.HN} 8.788 0.021 0.041 ++ 0.000 {?} {1.HA2} 3.994 0.033 0.069 ? 0.000 {?} 18.18932 18.18932 0 {?} 0 180 {2.HN} 8.787 0.037 0.046 ++ 0.000 {?} {1.HA1} 4.128 0.070 0.096 ++ 0.000 {?} 28.57767 28.57767 0 {?} 0 181 {9.HN} 8.105 0.021 0.028 ++ 0.000 {?} {8.HA} 4.102 0.038 0.065 ? 0.000 {?} 25.07659 25.07659 0 {?} 0 182 {9.HN} 8.110 0.009 0.009 ? 0.000 {?} {7.HA} 3.844 0.051 0.049 ++ 0.000 {?} 11.07712 11.07712 0 {?} 0 183 {7.HB2} 1.882 0.061 0.061 ? 0.000 {?} {4.HA} 4.307 0.035 0.046 ++ 0.000 {?} 17.39914 17.39914 0 {?} 0 184 {?} 8.406 0.017 0.017 ++ 0.000 {?} {?} 1.876 0.055 0.052 ? 0.000 {?} 0.00000 13.97841 -1 {?} 0 185 {4.HN} 7.800 0.015 0.024 ++ 0.000 {?} {3.HA} 4.076 0.025 0.041 ++ 0.000 {?} 16.99333 16.99333 0 {?} 0 186 {7.HN} 8.229 0.010 0.010 ? 0.000 {?} {3.HA} 4.077 0.021 0.019 ++ 0.000 {?} 10.81319 10.81319 0 {?} 0 187 {7.HN} 8.229 0.016 0.016 ? 0.000 {?} {4.HA} 4.311 0.022 0.012 ? 0.000 {?} 9.73858 9.73858 0 {?} 0 188 {6.HN} 8.207 0.009 0.009 ? 0.000 {?} {5.HA} 4.187 0.085 0.036 ++ 0.000 {?} 10.77101 10.77101 0 {?} 0 189 {8.HN} 7.775 0.022 0.022 ? 0.000 {?} {5.HA} 4.199 0.062 0.038 ++ 0.000 {?} 11.57429 11.57429 0 {?} 0 190 {9.HN} 8.116 0.008 0.019 ++ 0.000 {?} {5.HA} 4.182 0.029 0.057 ++ 0.000 {?} 16.45118 16.45118 0 {?} 0 191 {7.HN} 8.239 0.013 0.024 ++ 0.000 {?} {6.HB} 2.007 0.044 0.069 ++ 0.000 {?} 12.47112 12.47112 0 {?} 0 192 {6.HA} 3.659 0.020 0.027 ? 0.000 {?} {9.HB} 1.970 0.071 0.089 ++ 0.000 {?} 31.85396 31.85396 0 {?} 0 193 {9.HN} 8.122 0.010 0.023 ? 0.000 {?} {8.HN} 7.798 0.039 0.081 ++ 0.000 {?} 10.32784 10.32784 0 {?} 0 194 {8.HN} 7.775 0.008 0.015 ? 0.000 {?} {9.HN} 8.114 0.024 0.019 ++ 0.000 {?} 5.54053 5.54053 0 {?} 0 195 {9.HN} 8.112 0.028 0.060 ? 0.000 {?} {8.HB1} 1.539 0.029 0.066 ++ 0.000 {?} 30.06472 30.06472 0 {?} 0 196 {12.HN} 7.818 0.009 0.024 ++ 0.000 {?} {8.HA} 4.097 0.011 0.047 ? 0.000 {?} 9.43073 9.43073 0 {?} 0 197 {13.HN} 8.085 0.015 0.015 ? 0.000 {?} {9.HA} 3.727 0.036 0.054 ++ 0.000 {?} 10.19084 10.19084 0 {?} 0 198 {11.HN} 8.102 0.014 0.048 ? 0.000 {?} {10.HA} 3.945 0.025 0.037 ++ 0.000 {?} 34.29921 34.29921 0 {?} 0 199 {10.HN} 8.401 0.008 0.015 ++ 0.000 {?} {11.HN} 8.106 0.039 0.076 ++ 0.000 {?} 19.50153 19.50153 0 {?} 0 200 {11.HN} 8.098 0.009 0.014 ++ 0.000 {?} {10.HN} 8.403 0.043 0.070 ++ 0.000 {?} 22.74261 22.74261 0 {?} 0 201 {14.HN} 7.947 0.040 0.042 ? 0.000 {?} {10.HA} 3.953 0.020 0.035 ? 0.000 {?} 14.99779 14.99779 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 2 . 6900 Hz . . . 4.78 . . 30744 1 2 . . H 1 H 1 . 6900 Hz . . . 4.78 . . 30744 1 stop_ save_