data_31092 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31092 _Entry.Title ; Solution NMR structure alpha-helix 3 of Cry10Aa protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-06-07 _Entry.Accession_date 2023-06-07 _Entry.Last_release_date 2023-09-19 _Entry.Original_release_date 2023-09-19 _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 J. Barra J. B. . . 31092 2 C. Freitas C. D.P. . . 31092 3 T. Rios T. B. . . 31092 4 M. Maximiano M. R. . . 31092 5 F. Fernandes F. C. . . 31092 6 G. Amorim G. C. . . 31092 7 W. Porto W. F. . . 31092 8 M. Grossi-de-Sa M. F. . . 31092 9 O. Franco O. F. . . 31092 10 L. Liao L. M. . . 31092 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMPCry10Aa . 31092 'ANTIMICROBIAL PROTEIN' . 31092 Antimicrobial . 31092 Toxin . 31092 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31092 spectral_peak_list 1 31092 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 73 31092 '1H chemical shifts' 153 31092 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 . . 2024-06-20 . original BMRB . 31092 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8T3H 'BMRB Entry Tracking System' 31092 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31092 _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 ; Alpha-helix 3 of Cry10Aa protein ; _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 J. Barra J. B. . . 31092 1 2 C. Freitas C. D.P. . . 31092 1 3 T. Rios T. B. . . 31092 1 4 M. Maximiano M. R. . . 31092 1 5 F. Fernandes F. C. . . 31092 1 6 G. Amorim G. C. . . 31092 1 7 W. Porto W. F. . . 31092 1 8 M. Grossi-de-Sa M. F. . . 31092 1 9 O. Franco O. F. . . 31092 1 10 L. Liao L. M. . . 31092 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31092 _Assembly.ID 1 _Assembly.Name 'Pesticidal crystal protein Cry10Aa peptide' _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 . . . . . . 31092 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31092 _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 ; IINVLTSIVTPIKNQLDKYQ X ; _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 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'alpha-helix 3, residues 134-153' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2300.716 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The AMPCry10Aa peptide is derived from the primary sequence of the endotoxin from Bacillus thuringiensis and it was used as a template for rational design, using amino acid residues for charge modification and hydrophobicity. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '78 kDa crystal protein' common 31092 1 'Crystaline entomocidal protoxin' common 31092 1 'Insecticidal delta-endotoxin CryXA(a)' common 31092 1 stop_ 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 . ILE . 31092 1 2 . ILE . 31092 1 3 . ASN . 31092 1 4 . VAL . 31092 1 5 . LEU . 31092 1 6 . THR . 31092 1 7 . SER . 31092 1 8 . ILE . 31092 1 9 . VAL . 31092 1 10 . THR . 31092 1 11 . PRO . 31092 1 12 . ILE . 31092 1 13 . LYS . 31092 1 14 . ASN . 31092 1 15 . GLN . 31092 1 16 . LEU . 31092 1 17 . ASP . 31092 1 18 . LYS . 31092 1 19 . TYR . 31092 1 20 . GLN . 31092 1 21 . NH2 . 31092 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 . ILE 1 1 31092 1 . ILE 2 2 31092 1 . ASN 3 3 31092 1 . VAL 4 4 31092 1 . LEU 5 5 31092 1 . THR 6 6 31092 1 . SER 7 7 31092 1 . ILE 8 8 31092 1 . VAL 9 9 31092 1 . THR 10 10 31092 1 . PRO 11 11 31092 1 . ILE 12 12 31092 1 . LYS 13 13 31092 1 . ASN 14 14 31092 1 . GLN 15 15 31092 1 . LEU 16 16 31092 1 . ASP 17 17 31092 1 . LYS 18 18 31092 1 . TYR 19 19 31092 1 . GLN 20 20 31092 1 . NH2 21 21 31092 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 31092 _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 . 1428 organism . 'Bacillus thuringiensis' 'Bacillus thuringiensis' . . Bacteria . Bacillus thuringiensis . . . . . . . . . . . . . 31092 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 31092 _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' . . . . . . . . . . . . . . . . 31092 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 31092 _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 31092 NH2 N SMILES ACDLabs 10.04 31092 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31092 NH2 [NH2] SMILES CACTVS 3.341 31092 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31092 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31092 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31092 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 31092 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 . 31092 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31092 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31092 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 . 31092 NH2 2 . SING N HN2 N N 2 . 31092 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31092 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.5 mM Peptide - Cry10Aa, 75 mM [U-99% 2H] SDS-d25, 0.05 % [U-99% 2H] DSS-d6, 90 % v/v H2O, 10 % v/v [U-99% 2H] D2O, 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 'Peptide - Cry10Aa' 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM . . . . 31092 1 2 SDS-d25 '[U-99% 2H]' . . . . . . 75 . . mM . . . . 31092 1 3 DSS-d6 '[U-99% 2H]' . . . . . . 0.05 . . % . . . . 31092 1 4 H2O 'natural abundance' . . . . . . 90 . . '% v/v' . . . . 31092 1 5 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 31092 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 31092 _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' acid . 'Not defined' 31092 1 pH 4.7 . pH 31092 1 pressure 1 . atm 31092 1 temperature 298 . K 31092 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31092 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31092 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31092 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31092 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31092 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31092 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31092 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis Assign' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31092 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31092 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31092 _Software.ID 4 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 31092 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31092 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31092 _Software.ID 5 _Software.Type . _Software.Name CNS _Software.Version . _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' . . 31092 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31092 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 31092 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model '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 31092 _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 III' . 500 . . . 31092 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 31092 _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-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31092 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31092 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31092 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 31092 _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 . . . . . 31092 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 31092 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 31092 _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-1H TOCSY' . . . 31092 1 2 '2D 1H-1H NOESY' . . . 31092 1 3 '2D 1H-13C HSQC' . . . 31092 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 ILE HA H 1 4.072 0.001 . 1 . . 125 . A 1 ILE HA . 31092 1 2 . 1 . 1 1 1 ILE HB H 1 1.996 0.0 . 1 . . 129 . A 1 ILE HB . 31092 1 3 . 1 . 1 1 1 ILE HG12 H 1 1.614 0.0 . 2 . . 127 . A 1 ILE HG12 . 31092 1 4 . 1 . 1 1 1 ILE HG13 H 1 1.308 0.0 . 2 . . 131 . A 1 ILE HG13 . 31092 1 5 . 1 . 1 1 1 ILE HG21 H 1 1.013 0.001 . 1 . . 126 . A 1 ILE HG21 . 31092 1 6 . 1 . 1 1 1 ILE HG22 H 1 1.013 0.001 . 1 . . 126 . A 1 ILE HG22 . 31092 1 7 . 1 . 1 1 1 ILE HG23 H 1 1.013 0.001 . 1 . . 126 . A 1 ILE HG23 . 31092 1 8 . 1 . 1 1 1 ILE CA C 13 60.560 . . 1 . . 150 . A 1 ILE CA . 31092 1 9 . 1 . 1 1 1 ILE CB C 13 39.177 . . 1 . . 130 . A 1 ILE CB . 31092 1 10 . 1 . 1 1 1 ILE CG1 C 13 27.411 0.0 . 1 . . 149 . A 1 ILE CG1 . 31092 1 11 . 1 . 1 1 1 ILE CG2 C 13 16.739 . . 1 . . 128 . A 1 ILE CG2 . 31092 1 12 . 1 . 1 2 2 ILE H H 1 8.047 0.001 . 1 . . 116 . A 2 ILE H . 31092 1 13 . 1 . 1 2 2 ILE HA H 1 4.210 0.001 . 1 . . 121 . A 2 ILE HA . 31092 1 14 . 1 . 1 2 2 ILE HB H 1 1.983 0.0 . 1 . . 120 . A 2 ILE HB . 31092 1 15 . 1 . 1 2 2 ILE HG12 H 1 1.277 0.0 . 2 . . 118 . A 2 ILE HG12 . 31092 1 16 . 1 . 1 2 2 ILE HG13 H 1 1.586 0.0 . 2 . . 119 . A 2 ILE HG13 . 31092 1 17 . 1 . 1 2 2 ILE HG21 H 1 1.014 0.002 . 1 . . 117 . A 2 ILE HG21 . 31092 1 18 . 1 . 1 2 2 ILE HG22 H 1 1.014 0.002 . 1 . . 117 . A 2 ILE HG22 . 31092 1 19 . 1 . 1 2 2 ILE HG23 H 1 1.014 0.002 . 1 . . 117 . A 2 ILE HG23 . 31092 1 20 . 1 . 1 2 2 ILE CA C 13 61.794 . . 1 . . 151 . A 2 ILE CA . 31092 1 21 . 1 . 1 2 2 ILE CB C 13 38.604 . . 1 . . 124 . A 2 ILE CB . 31092 1 22 . 1 . 1 2 2 ILE CG1 C 13 27.298 0.006 . 1 . . 123 . A 2 ILE CG1 . 31092 1 23 . 1 . 1 2 2 ILE CG2 C 13 17.830 . . 1 . . 122 . A 2 ILE CG2 . 31092 1 24 . 1 . 1 3 3 ASN H H 1 8.492 0.001 . 1 . . 43 . A 3 ASN H . 31092 1 25 . 1 . 1 3 3 ASN HA H 1 4.630 0.0 . 1 . . 44 . A 3 ASN HA . 31092 1 26 . 1 . 1 3 3 ASN HB2 H 1 2.835 0.0 . 2 . . 45 . A 3 ASN HB2 . 31092 1 27 . 1 . 1 3 3 ASN HB3 H 1 2.960 0.0 . 2 . . 46 . A 3 ASN HB3 . 31092 1 28 . 1 . 1 3 3 ASN HD21 H 1 6.868 0.001 . 1 . . 187 . A 3 ASN HD21 . 31092 1 29 . 1 . 1 3 3 ASN HD22 H 1 7.625 0.002 . 1 . . 188 . A 3 ASN HD22 . 31092 1 30 . 1 . 1 3 3 ASN CA C 13 54.915 . . 1 . . 152 . A 3 ASN CA . 31092 1 31 . 1 . 1 3 3 ASN CB C 13 38.812 0.004 . 1 . . 153 . A 3 ASN CB . 31092 1 32 . 1 . 1 4 4 VAL H H 1 8.126 0.0 . 1 . . 93 . A 4 VAL H . 31092 1 33 . 1 . 1 4 4 VAL HA H 1 3.957 0.001 . 1 . . 94 . A 4 VAL HA . 31092 1 34 . 1 . 1 4 4 VAL HB H 1 2.228 0.001 . 1 . . 97 . A 4 VAL HB . 31092 1 35 . 1 . 1 4 4 VAL HG11 H 1 0.996 0.001 . 2 . . 95 . A 4 VAL HG11 . 31092 1 36 . 1 . 1 4 4 VAL HG12 H 1 0.996 0.001 . 2 . . 95 . A 4 VAL HG12 . 31092 1 37 . 1 . 1 4 4 VAL HG13 H 1 0.996 0.001 . 2 . . 95 . A 4 VAL HG13 . 31092 1 38 . 1 . 1 4 4 VAL HG21 H 1 1.052 0.0 . 2 . . 96 . A 4 VAL HG21 . 31092 1 39 . 1 . 1 4 4 VAL HG22 H 1 1.052 0.0 . 2 . . 96 . A 4 VAL HG22 . 31092 1 40 . 1 . 1 4 4 VAL HG23 H 1 1.052 0.0 . 2 . . 96 . A 4 VAL HG23 . 31092 1 41 . 1 . 1 4 4 VAL CA C 13 63.514 . . 1 . . 154 . A 4 VAL CA . 31092 1 42 . 1 . 1 4 4 VAL CB C 13 31.958 . . 1 . . 107 . A 4 VAL CB . 31092 1 43 . 1 . 1 4 4 VAL CG1 C 13 21.249 . . 2 . . 99 . A 4 VAL CG1 . 31092 1 44 . 1 . 1 4 4 VAL CG2 C 13 21.627 . . 2 . . 98 . A 4 VAL CG2 . 31092 1 45 . 1 . 1 5 5 LEU H H 1 7.828 0.001 . 1 . . 80 . A 5 LEU H . 31092 1 46 . 1 . 1 5 5 LEU HA H 1 4.181 0.001 . 1 . . 81 . A 5 LEU HA . 31092 1 47 . 1 . 1 5 5 LEU HB2 H 1 1.699 0.0 . 2 . . 82 . A 5 LEU HB2 . 31092 1 48 . 1 . 1 5 5 LEU HB3 H 1 1.873 0.0 . 2 . . 83 . A 5 LEU HB3 . 31092 1 49 . 1 . 1 5 5 LEU HG H 1 1.569 0.0 . 1 . . 157 . A 5 LEU HG . 31092 1 50 . 1 . 1 5 5 LEU HD11 H 1 0.943 0.0 . 1 . . 245 . A 5 LEU HD11 . 31092 1 51 . 1 . 1 5 5 LEU HD12 H 1 0.943 0.0 . 1 . . 245 . A 5 LEU HD12 . 31092 1 52 . 1 . 1 5 5 LEU HD13 H 1 0.943 0.0 . 1 . . 245 . A 5 LEU HD13 . 31092 1 53 . 1 . 1 5 5 LEU HD21 H 1 0.943 0.0 . 1 . . 244 . A 5 LEU HD21 . 31092 1 54 . 1 . 1 5 5 LEU HD22 H 1 0.943 0.0 . 1 . . 244 . A 5 LEU HD22 . 31092 1 55 . 1 . 1 5 5 LEU HD23 H 1 0.943 0.0 . 1 . . 244 . A 5 LEU HD23 . 31092 1 56 . 1 . 1 5 5 LEU CA C 13 56.340 . . 1 . . 155 . A 5 LEU CA . 31092 1 57 . 1 . 1 5 5 LEU CB C 13 41.319 0.003 . 1 . . 156 . A 5 LEU CB . 31092 1 58 . 1 . 1 5 5 LEU CG C 13 27.080 . . 1 . . 158 . A 5 LEU CG . 31092 1 59 . 1 . 1 5 5 LEU CD1 C 13 25.113 . . 1 . . 246 . A 5 LEU CD1 . 31092 1 60 . 1 . 1 5 5 LEU CD2 C 13 25.113 . . 1 . . 247 . A 5 LEU CD2 . 31092 1 61 . 1 . 1 6 6 THR H H 1 7.976 0.0 . 1 . . 77 . A 6 THR H . 31092 1 62 . 1 . 1 6 6 THR HA H 1 4.050 0.002 . 1 . . 78 . A 6 THR HA . 31092 1 63 . 1 . 1 6 6 THR HB H 1 4.261 0.0 . 1 . . 75 . A 6 THR HB . 31092 1 64 . 1 . 1 6 6 THR HG21 H 1 1.282 0.002 . 1 . . 79 . A 6 THR HG21 . 31092 1 65 . 1 . 1 6 6 THR HG22 H 1 1.282 0.002 . 1 . . 79 . A 6 THR HG22 . 31092 1 66 . 1 . 1 6 6 THR HG23 H 1 1.282 0.002 . 1 . . 79 . A 6 THR HG23 . 31092 1 67 . 1 . 1 6 6 THR CA C 13 65.563 . . 1 . . 160 . A 6 THR CA . 31092 1 68 . 1 . 1 6 6 THR CB C 13 68.788 . . 1 . . 76 . A 6 THR CB . 31092 1 69 . 1 . 1 6 6 THR CG2 C 13 22.018 . . 1 . . 159 . A 6 THR CG2 . 31092 1 70 . 1 . 1 7 7 SER H H 1 8.004 0.001 . 1 . . 65 . A 7 SER H . 31092 1 71 . 1 . 1 7 7 SER HA H 1 4.422 0.001 . 1 . . 68 . A 7 SER HA . 31092 1 72 . 1 . 1 7 7 SER HB2 H 1 3.972 0.001 . 1 . . 66 . A 7 SER HB2 . 31092 1 73 . 1 . 1 7 7 SER HB3 H 1 3.972 0.0 . 1 . . 67 . A 7 SER HB3 . 31092 1 74 . 1 . 1 7 7 SER CA C 13 61.166 . . 1 . . 162 . A 7 SER CA . 31092 1 75 . 1 . 1 7 7 SER CB C 13 64.795 . . 1 . . 161 . A 7 SER CB . 31092 1 76 . 1 . 1 8 8 ILE H H 1 7.526 0.0 . 1 . . 55 . A 8 ILE H . 31092 1 77 . 1 . 1 8 8 ILE HA H 1 4.258 0.0 . 1 . . 56 . A 8 ILE HA . 31092 1 78 . 1 . 1 8 8 ILE HB H 1 2.050 0.0 . 1 . . 57 . A 8 ILE HB . 31092 1 79 . 1 . 1 8 8 ILE HG12 H 1 1.315 0.001 . 1 . . 59 . A 8 ILE HG12 . 31092 1 80 . 1 . 1 8 8 ILE HG13 H 1 1.315 0.001 . 1 . . 58 . A 8 ILE HG13 . 31092 1 81 . 1 . 1 8 8 ILE HG21 H 1 0.940 0.0 . 1 . . 60 . A 8 ILE HG21 . 31092 1 82 . 1 . 1 8 8 ILE HG22 H 1 0.940 0.0 . 1 . . 60 . A 8 ILE HG22 . 31092 1 83 . 1 . 1 8 8 ILE HG23 H 1 0.940 0.0 . 1 . . 60 . A 8 ILE HG23 . 31092 1 84 . 1 . 1 8 8 ILE CA C 13 62.628 . . 1 . . 64 . A 8 ILE CA . 31092 1 85 . 1 . 1 8 8 ILE CB C 13 39.183 . . 1 . . 63 . A 8 ILE CB . 31092 1 86 . 1 . 1 8 8 ILE CG1 C 13 27.215 . . 1 . . 62 . A 8 ILE CG1 . 31092 1 87 . 1 . 1 8 8 ILE CG2 C 13 17.740 . . 1 . . 61 . A 8 ILE CG2 . 31092 1 88 . 1 . 1 9 9 VAL H H 1 7.838 0.0 . 1 . . 100 . A 9 VAL H . 31092 1 89 . 1 . 1 9 9 VAL HA H 1 3.706 0.001 . 1 . . 106 . A 9 VAL HA . 31092 1 90 . 1 . 1 9 9 VAL HB H 1 2.232 0.001 . 1 . . 105 . A 9 VAL HB . 31092 1 91 . 1 . 1 9 9 VAL HG11 H 1 1.020 0.001 . 2 . . 101 . A 9 VAL HG11 . 31092 1 92 . 1 . 1 9 9 VAL HG12 H 1 1.020 0.001 . 2 . . 101 . A 9 VAL HG12 . 31092 1 93 . 1 . 1 9 9 VAL HG13 H 1 1.020 0.001 . 2 . . 101 . A 9 VAL HG13 . 31092 1 94 . 1 . 1 9 9 VAL HG21 H 1 1.099 0.0 . 2 . . 102 . A 9 VAL HG21 . 31092 1 95 . 1 . 1 9 9 VAL HG22 H 1 1.099 0.0 . 2 . . 102 . A 9 VAL HG22 . 31092 1 96 . 1 . 1 9 9 VAL HG23 H 1 1.099 0.0 . 2 . . 102 . A 9 VAL HG23 . 31092 1 97 . 1 . 1 9 9 VAL CA C 13 66.282 . . 1 . . 163 . A 9 VAL CA . 31092 1 98 . 1 . 1 9 9 VAL CB C 13 31.828 . . 1 . . 108 . A 9 VAL CB . 31092 1 99 . 1 . 1 9 9 VAL CG1 C 13 21.833 . . 2 . . 104 . A 9 VAL CG1 . 31092 1 100 . 1 . 1 9 9 VAL CG2 C 13 22.611 . . 2 . . 103 . A 9 VAL CG2 . 31092 1 101 . 1 . 1 10 10 THR H H 1 8.055 0.001 . 1 . . 69 . A 10 THR H . 31092 1 102 . 1 . 1 10 10 THR HA H 1 4.451 0.001 . 1 . . 73 . A 10 THR HA . 31092 1 103 . 1 . 1 10 10 THR HB H 1 4.089 0.001 . 1 . . 72 . A 10 THR HB . 31092 1 104 . 1 . 1 10 10 THR HG21 H 1 1.251 0.001 . 1 . . 70 . A 10 THR HG21 . 31092 1 105 . 1 . 1 10 10 THR HG22 H 1 1.251 0.001 . 1 . . 70 . A 10 THR HG22 . 31092 1 106 . 1 . 1 10 10 THR HG23 H 1 1.251 0.001 . 1 . . 70 . A 10 THR HG23 . 31092 1 107 . 1 . 1 10 10 THR CA C 13 66.028 . . 1 . . 165 . A 10 THR CA . 31092 1 108 . 1 . 1 10 10 THR CB C 13 68.905 . . 1 . . 74 . A 10 THR CB . 31092 1 109 . 1 . 1 10 10 THR CG2 C 13 21.800 . . 1 . . 71 . A 10 THR CG2 . 31092 1 110 . 1 . 1 11 11 PRO HA H 1 4.453 0.001 . 1 . . 10 . A 11 PRO HA . 31092 1 111 . 1 . 1 11 11 PRO HB2 H 1 1.799 0.002 . 2 . . 4 . A 11 PRO HB2 . 31092 1 112 . 1 . 1 11 11 PRO HB3 H 1 2.445 0.0 . 2 . . 6 . A 11 PRO HB3 . 31092 1 113 . 1 . 1 11 11 PRO HG2 H 1 2.042 0.001 . 2 . . 7 . A 11 PRO HG2 . 31092 1 114 . 1 . 1 11 11 PRO HG3 H 1 2.232 0.0 . 2 . . 9 . A 11 PRO HG3 . 31092 1 115 . 1 . 1 11 11 PRO HD2 H 1 3.499 0.001 . 2 . . 1 . A 11 PRO HD2 . 31092 1 116 . 1 . 1 11 11 PRO HD3 H 1 3.754 0.003 . 2 . . 3 . A 11 PRO HD3 . 31092 1 117 . 1 . 1 11 11 PRO CA C 13 66.887 . . 1 . . 164 . A 11 PRO CA . 31092 1 118 . 1 . 1 11 11 PRO CB C 13 31.251 . . 1 . . 5 . A 11 PRO CB . 31092 1 119 . 1 . 1 11 11 PRO CG C 13 28.033 . . 1 . . 8 . A 11 PRO CG . 31092 1 120 . 1 . 1 11 11 PRO CD C 13 49.945 0.011 . 1 . . 2 . A 11 PRO CD . 31092 1 121 . 1 . 1 12 12 ILE H H 1 7.209 0.005 . 1 . . 110 . A 12 ILE H . 31092 1 122 . 1 . 1 12 12 ILE HA H 1 3.673 0.001 . 1 . . 111 . A 12 ILE HA . 31092 1 123 . 1 . 1 12 12 ILE HB H 1 2.082 0.0 . 1 . . 112 . A 12 ILE HB . 31092 1 124 . 1 . 1 12 12 ILE HG12 H 1 1.303 0.0 . 1 . . 168 . A 12 ILE HG12 . 31092 1 125 . 1 . 1 12 12 ILE HG13 H 1 1.303 0.0 . 1 . . 167 . A 12 ILE HG13 . 31092 1 126 . 1 . 1 12 12 ILE HG21 H 1 0.895 0.007 . 1 . . 109 . A 12 ILE HG21 . 31092 1 127 . 1 . 1 12 12 ILE HG22 H 1 0.895 0.007 . 1 . . 109 . A 12 ILE HG22 . 31092 1 128 . 1 . 1 12 12 ILE HG23 H 1 0.895 0.007 . 1 . . 109 . A 12 ILE HG23 . 31092 1 129 . 1 . 1 12 12 ILE CA C 13 65.710 . . 1 . . 170 . A 12 ILE CA . 31092 1 130 . 1 . 1 12 12 ILE CB C 13 39.119 . . 1 . . 113 . A 12 ILE CB . 31092 1 131 . 1 . 1 12 12 ILE CG1 C 13 27.170 . . 1 . . 169 . A 12 ILE CG1 . 31092 1 132 . 1 . 1 12 12 ILE CG2 C 13 17.333 . . 1 . . 166 . A 12 ILE CG2 . 31092 1 133 . 1 . 1 13 13 LYS H H 1 8.646 0.001 . 1 . . 29 . A 13 LYS H . 31092 1 134 . 1 . 1 13 13 LYS HA H 1 3.882 0.001 . 1 . . 30 . A 13 LYS HA . 31092 1 135 . 1 . 1 13 13 LYS HB2 H 1 1.919 0.0 . 2 . . 37 . A 13 LYS HB2 . 31092 1 136 . 1 . 1 13 13 LYS HB3 H 1 2.001 0.0 . 2 . . 38 . A 13 LYS HB3 . 31092 1 137 . 1 . 1 13 13 LYS HG2 H 1 1.439 0.0 . 2 . . 31 . A 13 LYS HG2 . 31092 1 138 . 1 . 1 13 13 LYS HG3 H 1 1.642 0.0 . 2 . . 32 . A 13 LYS HG3 . 31092 1 139 . 1 . 1 13 13 LYS HD2 H 1 1.750 0.0 . 2 . . 34 . A 13 LYS HD2 . 31092 1 140 . 1 . 1 13 13 LYS HD3 H 1 1.863 0.001 . 2 . . 36 . A 13 LYS HD3 . 31092 1 141 . 1 . 1 13 13 LYS HE2 H 1 2.986 0.0 . 1 . . 41 . A 13 LYS HE2 . 31092 1 142 . 1 . 1 13 13 LYS HE3 H 1 2.986 0.0 . 1 . . 40 . A 13 LYS HE3 . 31092 1 143 . 1 . 1 13 13 LYS CA C 13 60.263 . . 1 . . 171 . A 13 LYS CA . 31092 1 144 . 1 . 1 13 13 LYS CB C 13 32.177 0.018 . 1 . . 39 . A 13 LYS CB . 31092 1 145 . 1 . 1 13 13 LYS CG C 13 25.663 . . 1 . . 33 . A 13 LYS CG . 31092 1 146 . 1 . 1 13 13 LYS CD C 13 27.041 0.009 . 1 . . 35 . A 13 LYS CD . 31092 1 147 . 1 . 1 13 13 LYS CE C 13 42.115 . . 1 . . 42 . A 13 LYS CE . 31092 1 148 . 1 . 1 14 14 ASN H H 1 8.470 0.0 . 1 . . 47 . A 14 ASN H . 31092 1 149 . 1 . 1 14 14 ASN HA H 1 4.475 0.0 . 1 . . 48 . A 14 ASN HA . 31092 1 150 . 1 . 1 14 14 ASN HB2 H 1 2.829 0.002 . 2 . . 49 . A 14 ASN HB2 . 31092 1 151 . 1 . 1 14 14 ASN HB3 H 1 2.999 0.002 . 2 . . 50 . A 14 ASN HB3 . 31092 1 152 . 1 . 1 14 14 ASN HD21 H 1 7.576 0.0 . 1 . . 185 . A 14 ASN HD21 . 31092 1 153 . 1 . 1 14 14 ASN HD22 H 1 6.819 0.0 . 1 . . 186 . A 14 ASN HD22 . 31092 1 154 . 1 . 1 14 14 ASN CA C 13 55.760 . . 1 . . 172 . A 14 ASN CA . 31092 1 155 . 1 . 1 14 14 ASN CB C 13 38.210 0.003 . 1 . . 173 . A 14 ASN CB . 31092 1 156 . 1 . 1 15 15 GLN H H 1 7.913 0.001 . 1 . . 84 . A 15 GLN H . 31092 1 157 . 1 . 1 15 15 GLN HA H 1 4.199 0.001 . 1 . . 85 . A 15 GLN HA . 31092 1 158 . 1 . 1 15 15 GLN HB2 H 1 2.200 0.001 . 2 . . 135 . A 15 GLN HB2 . 31092 1 159 . 1 . 1 15 15 GLN HB3 H 1 2.275 0.0 . 2 . . 136 . A 15 GLN HB3 . 31092 1 160 . 1 . 1 15 15 GLN HG2 H 1 2.723 0.001 . 2 . . 132 . A 15 GLN HG2 . 31092 1 161 . 1 . 1 15 15 GLN HG3 H 1 2.215 0.0 . 2 . . 134 . A 15 GLN HG3 . 31092 1 162 . 1 . 1 15 15 GLN CA C 13 57.657 . . 1 . . 174 . A 15 GLN CA . 31092 1 163 . 1 . 1 15 15 GLN CB C 13 27.947 . . 1 . . 137 . A 15 GLN CB . 31092 1 164 . 1 . 1 15 15 GLN CG C 13 32.929 0.012 . 1 . . 133 . A 15 GLN CG . 31092 1 165 . 1 . 1 16 16 LEU H H 1 8.410 0.001 . 1 . . 86 . A 16 LEU H . 31092 1 166 . 1 . 1 16 16 LEU HA H 1 4.160 0.001 . 1 . . 87 . A 16 LEU HA . 31092 1 167 . 1 . 1 16 16 LEU HB2 H 1 1.757 0.0 . 2 . . 88 . A 16 LEU HB2 . 31092 1 168 . 1 . 1 16 16 LEU HB3 H 1 1.861 0.0 . 2 . . 89 . A 16 LEU HB3 . 31092 1 169 . 1 . 1 16 16 LEU HD11 H 1 0.921 0.0 . 1 . . 91 . A 16 LEU HD11 . 31092 1 170 . 1 . 1 16 16 LEU HD12 H 1 0.921 0.0 . 1 . . 91 . A 16 LEU HD12 . 31092 1 171 . 1 . 1 16 16 LEU HD13 H 1 0.921 0.0 . 1 . . 91 . A 16 LEU HD13 . 31092 1 172 . 1 . 1 16 16 LEU HD21 H 1 0.921 0.0 . 1 . . 90 . A 16 LEU HD21 . 31092 1 173 . 1 . 1 16 16 LEU HD22 H 1 0.921 0.0 . 1 . . 90 . A 16 LEU HD22 . 31092 1 174 . 1 . 1 16 16 LEU HD23 H 1 0.921 0.0 . 1 . . 90 . A 16 LEU HD23 . 31092 1 175 . 1 . 1 16 16 LEU CA C 13 56.287 . . 1 . . 175 . A 16 LEU CA . 31092 1 176 . 1 . 1 16 16 LEU CB C 13 41.550 0.001 . 1 . . 92 . A 16 LEU CB . 31092 1 177 . 1 . 1 16 16 LEU CD1 C 13 25.309 . . 1 . . 176 . A 16 LEU CD1 . 31092 1 178 . 1 . 1 16 16 LEU CD2 C 13 25.309 . . 1 . . 177 . A 16 LEU CD2 . 31092 1 179 . 1 . 1 17 17 ASP H H 1 8.302 0.0 . 1 . . 51 . A 17 ASP H . 31092 1 180 . 1 . 1 17 17 ASP HA H 1 4.497 0.0 . 1 . . 52 . A 17 ASP HA . 31092 1 181 . 1 . 1 17 17 ASP HB2 H 1 2.853 0.0 . 2 . . 53 . A 17 ASP HB2 . 31092 1 182 . 1 . 1 17 17 ASP HB3 H 1 2.949 0.0 . 2 . . 54 . A 17 ASP HB3 . 31092 1 183 . 1 . 1 17 17 ASP CA C 13 55.850 . . 1 . . 178 . A 17 ASP CA . 31092 1 184 . 1 . 1 17 17 ASP CB C 13 39.045 0.004 . 1 . . 179 . A 17 ASP CB . 31092 1 185 . 1 . 1 18 18 LYS H H 1 7.654 0.0 . 1 . . 114 . A 18 LYS H . 31092 1 186 . 1 . 1 18 18 LYS HA H 1 4.049 0.0 . 1 . . 115 . A 18 LYS HA . 31092 1 187 . 1 . 1 18 18 LYS HB2 H 1 1.815 0.001 . 1 . . 145 . A 18 LYS HB2 . 31092 1 188 . 1 . 1 18 18 LYS HB3 H 1 1.815 0.001 . 1 . . 144 . A 18 LYS HB3 . 31092 1 189 . 1 . 1 18 18 LYS HG2 H 1 1.250 0.0 . 2 . . 138 . A 18 LYS HG2 . 31092 1 190 . 1 . 1 18 18 LYS HG3 H 1 1.445 0.0 . 2 . . 139 . A 18 LYS HG3 . 31092 1 191 . 1 . 1 18 18 LYS HD2 H 1 1.651 0.0 . 1 . . 141 . A 18 LYS HD2 . 31092 1 192 . 1 . 1 18 18 LYS HD3 H 1 1.651 0.0 . 1 . . 142 . A 18 LYS HD3 . 31092 1 193 . 1 . 1 18 18 LYS HE2 H 1 2.926 0.0 . 1 . . 147 . A 18 LYS HE2 . 31092 1 194 . 1 . 1 18 18 LYS HE3 H 1 2.926 0.0 . 1 . . 148 . A 18 LYS HE3 . 31092 1 195 . 1 . 1 18 18 LYS CA C 13 58.402 . . 1 . . 181 . A 18 LYS CA . 31092 1 196 . 1 . 1 18 18 LYS CB C 13 32.494 . . 1 . . 146 . A 18 LYS CB . 31092 1 197 . 1 . 1 18 18 LYS CG C 13 24.931 . . 1 . . 140 . A 18 LYS CG . 31092 1 198 . 1 . 1 18 18 LYS CD C 13 29.427 . . 1 . . 143 . A 18 LYS CD . 31092 1 199 . 1 . 1 18 18 LYS CE C 13 42.293 . . 1 . . 180 . A 18 LYS CE . 31092 1 200 . 1 . 1 19 19 TYR H H 1 7.819 0.0 . 1 . . 15 . A 19 TYR H . 31092 1 201 . 1 . 1 19 19 TYR HA H 1 4.441 0.002 . 1 . . 16 . A 19 TYR HA . 31092 1 202 . 1 . 1 19 19 TYR HB2 H 1 3.002 0.0 . 2 . . 17 . A 19 TYR HB2 . 31092 1 203 . 1 . 1 19 19 TYR HB3 H 1 3.220 0.001 . 2 . . 18 . A 19 TYR HB3 . 31092 1 204 . 1 . 1 19 19 TYR HD1 H 1 7.191 0.003 . 1 . . 11 . A 19 TYR HD1 . 31092 1 205 . 1 . 1 19 19 TYR HD2 H 1 7.191 0.003 . 1 . . 11 . A 19 TYR HD2 . 31092 1 206 . 1 . 1 19 19 TYR HE1 H 1 6.836 0.0 . 1 . . 13 . A 19 TYR HE1 . 31092 1 207 . 1 . 1 19 19 TYR HE2 H 1 6.836 0.0 . 1 . . 13 . A 19 TYR HE2 . 31092 1 208 . 1 . 1 19 19 TYR CA C 13 59.487 . . 1 . . 20 . A 19 TYR CA . 31092 1 209 . 1 . 1 19 19 TYR CB C 13 39.092 0.004 . 1 . . 19 . A 19 TYR CB . 31092 1 210 . 1 . 1 19 19 TYR CD1 C 13 133.192 . . 1 . . 12 . A 19 TYR CD1 . 31092 1 211 . 1 . 1 19 19 TYR CD2 C 13 133.192 . . 1 . . 12 . A 19 TYR CD2 . 31092 1 212 . 1 . 1 19 19 TYR CE1 C 13 118.157 . . 1 . . 14 . A 19 TYR CE1 . 31092 1 213 . 1 . 1 19 19 TYR CE2 C 13 118.157 . . 1 . . 14 . A 19 TYR CE2 . 31092 1 214 . 1 . 1 20 20 GLN H H 1 8.047 0.001 . 1 . . 24 . A 20 GLN H . 31092 1 215 . 1 . 1 20 20 GLN HA H 1 4.181 0.001 . 1 . . 25 . A 20 GLN HA . 31092 1 216 . 1 . 1 20 20 GLN HB2 H 1 2.046 0.001 . 2 . . 26 . A 20 GLN HB2 . 31092 1 217 . 1 . 1 20 20 GLN HB3 H 1 2.143 0.0 . 2 . . 27 . A 20 GLN HB3 . 31092 1 218 . 1 . 1 20 20 GLN HG2 H 1 2.388 0.002 . 2 . . 21 . A 20 GLN HG2 . 31092 1 219 . 1 . 1 20 20 GLN HG3 H 1 2.497 0.002 . 2 . . 23 . A 20 GLN HG3 . 31092 1 220 . 1 . 1 20 20 GLN HE21 H 1 7.271 0.0 . 1 . . 189 . A 20 GLN HE21 . 31092 1 221 . 1 . 1 20 20 GLN HE22 H 1 6.755 0.001 . 1 . . 190 . A 20 GLN HE22 . 31092 1 222 . 1 . 1 20 20 GLN CA C 13 57.950 . . 1 . . 182 . A 20 GLN CA . 31092 1 223 . 1 . 1 20 20 GLN CB C 13 29.630 . . 1 . . 28 . A 20 GLN CB . 31092 1 224 . 1 . 1 20 20 GLN CG C 13 34.230 . . 1 . . 22 . A 20 GLN CG . 31092 1 225 . 1 . 1 21 21 NH2 HN1 H 1 6.963 0.0 . 1 . . 184 . A 21 NH2 HN1 . 31092 1 226 . 1 . 1 21 21 NH2 HN2 H 1 7.021 0.001 . 1 . . 183 . A 21 NH2 HN2 . 31092 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 31092 _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 . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H #INAME 2 H #CYANAFORMAT HH 1 2.445 3.754 1 T 3.790e+05 0.00e+00 a 0 HB3.11 HD3.11 2 3.498 1.799 1 T 3.797e+05 0.00e+00 a 0 HD2.11 HB2.11 3 3.002 4.441 1 T 4.094e+06 0.00e+00 a 0 HB2.19 HA.19 4 3.221 4.441 1 T 1.745e+06 0.00e+00 a 0 HB3.19 HA.19 5 7.192 3.219 1 T 2.891e+06 0.00e+00 a 0 QD.19 HB3.19 6 7.192 3.002 1 T 2.782e+06 0.00e+00 a 0 QD.19 HB2.19 7 7.192 4.442 1 T 3.358e+06 0.00e+00 a 0 QD.19 HA.19 8 8.047 7.184 1 T 4.528e+05 0.00e+00 a 0 H.20 QD.19 9 8.646 1.439 1 T 3.715e+05 0.00e+00 a 0 H.13 HG2.13 10 8.646 1.919 1 T 2.269e+06 0.00e+00 a 0 H.13 HB2.13 11 8.646 2.001 1 T 1.959e+06 0.00e+00 a 0 H.13 HB3.13 12 1.863 8.647 1 T 3.495e+05 0.00e+00 a 0 HD3.13 H.13 13 2.960 2.835 1 T 1.772e+07 0.00e+00 a 0 HB3.3 HB2.3 14 2.828 3.000 1 T 9.233e+06 0.00e+00 a 0 HB2.14 HB3.14 15 2.853 2.949 1 T 2.131e+07 0.00e+00 a 0 HB2.17 HB3.17 16 8.302 4.498 1 T 3.199e+06 0.00e+00 a 0 H.17 HA.17 17 8.054 4.451 1 T 3.364e+06 0.00e+00 a 0 H.10 HA.10 18 7.828 1.569 1 T 5.529e+05 0.00e+00 a 0 H.5 HG.5 19 8.409 0.922 1 T 9.207e+05 0.00e+00 a 0 H.16 QD2.16 20 8.046 1.277 1 T 1.661e+06 0.00e+00 a 0 H.2 HG12.2 21 8.046 1.585 1 T 9.982e+05 0.00e+00 a 0 H.2 HG13.2 22 8.491 1.983 1 T 1.725e+06 0.00e+00 a 0 H.3 HB.2 23 2.723 2.214 1 T 2.582e+06 0.00e+00 a 0 HG2.15 HG3.15 24 2.723 2.202 1 T 1.830e+06 0.00e+00 a 0 HG2.15 HB2.15 25 2.723 7.913 1 T 8.594e+05 0.00e+00 a 0 HG2.15 H.15 26 2.927 7.654 1 T 5.372e+05 0.00e+00 a 0 HE3.18 H.18 27 1.864 2.001 1 T 2.786e+06 0.00e+00 a 0 HD3.13 HB3.13 28 1.862 3.882 1 T 1.753e+06 0.00e+00 a 0 HD3.13 HA.13 29 3.499 3.752 1 T 3.790e+06 0.00e+00 a 0 HD2.11 HD3.11 30 2.042 3.753 1 T 1.406e+06 0.00e+00 a 0 HG2.11 HD3.11 31 2.231 3.753 1 T 1.831e+06 0.00e+00 a 0 HG3.11 HD3.11 32 2.231 3.499 1 T 1.108e+06 0.00e+00 a 0 HG3.11 HD2.11 33 2.445 3.499 1 T 5.694e+05 0.00e+00 a 0 HB3.11 HD2.11 34 1.800 2.042 1 T 1.843e+06 0.00e+00 a 0 HB2.11 HG2.11 35 1.798 2.445 1 T 5.130e+06 0.00e+00 a 0 HB2.11 HB3.11 36 2.042 2.232 1 T 6.284e+06 0.00e+00 a 0 HG2.11 HG3.11 37 2.042 2.445 1 T 1.867e+06 0.00e+00 a 0 HG2.11 HB3.11 38 2.232 1.800 1 T 1.560e+06 0.00e+00 a 0 HG3.11 HB2.11 39 2.232 2.445 1 T 1.526e+06 0.00e+00 a 0 HG3.11 HB3.11 40 3.497 2.043 1 T 1.208e+06 0.00e+00 a 0 HD2.11 HG2.11 41 6.836 7.193 1 T 2.080e+07 0.00e+00 a 0 QE.19 QD.19 42 3.002 3.220 1 T 6.403e+06 0.00e+00 a 0 HB2.19 HB3.19 43 7.820 3.219 1 T 2.171e+06 0.00e+00 a 0 H.19 HB3.19 44 7.820 3.002 1 T 2.437e+06 0.00e+00 a 0 H.19 HB2.19 45 7.820 4.442 1 T 1.925e+06 0.00e+00 a 0 H.19 HA.19 46 2.388 4.181 1 T 1.031e+06 0.00e+00 a 0 HG2.20 HA.20 47 2.498 4.181 1 T 5.280e+05 0.00e+00 a 0 HG3.20 HA.20 48 8.047 4.181 1 T 2.721e+06 0.00e+00 a 0 H.20 HA.20 49 8.047 2.388 1 T 4.292e+05 0.00e+00 a 0 H.20 HG2.20 50 8.047 2.047 1 T 2.260e+06 0.00e+00 a 0 H.20 HB2.20 51 8.047 2.143 1 T 9.634e+05 0.00e+00 a 0 H.20 HB3.20 52 2.046 4.182 1 T 1.542e+06 0.00e+00 a 0 HB2.20 HA.20 53 2.143 4.181 1 T 1.599e+06 0.00e+00 a 0 HB3.20 HA.20 54 2.388 2.498 1 T 7.113e+06 0.00e+00 a 0 HG2.20 HG3.20 55 2.143 2.388 1 T 1.846e+06 0.00e+00 a 0 HB3.20 HG2.20 56 2.143 2.498 1 T 1.454e+06 0.00e+00 a 0 HB3.20 HG3.20 57 2.046 2.388 1 T 1.570e+06 0.00e+00 a 0 HB2.20 HG2.20 58 2.046 2.498 1 T 1.491e+06 0.00e+00 a 0 HB2.20 HG3.20 59 1.439 3.882 1 T 9.791e+05 0.00e+00 a 0 HG2.13 HA.13 60 1.642 3.882 1 T 9.159e+05 0.00e+00 a 0 HG3.13 HA.13 61 1.750 3.882 1 T 1.238e+06 0.00e+00 a 0 HD2.13 HA.13 62 2.000 3.882 1 T 1.574e+06 0.00e+00 a 0 HB3.13 HA.13 63 1.440 2.986 1 T 7.687e+05 0.00e+00 a 0 HG2.13 HE2.13 64 1.642 2.986 1 T 1.844e+06 0.00e+00 a 0 HG3.13 HE3.13 65 1.749 2.986 1 T 1.191e+06 0.00e+00 a 0 HD2.13 HE2.13 66 1.864 2.986 1 T 4.864e+05 0.00e+00 a 0 HD3.13 HE3.13 67 1.919 2.986 1 T 3.260e+05 0.00e+00 a 0 HB2.13 HE3.13 68 2.000 2.986 1 T 5.934e+05 0.00e+00 a 0 HB3.13 HE2.13 69 8.646 3.881 1 T 1.523e+06 0.00e+00 a 0 H.13 HA.13 70 3.882 1.919 1 T 1.560e+06 0.00e+00 a 0 HA.13 HB2.13 71 2.001 1.919 1 T 9.876e+06 0.00e+00 a 0 HB3.13 HB2.13 72 1.918 1.750 1 T 2.007e+06 0.00e+00 a 0 HB2.13 HD2.13 73 1.749 1.642 1 T 8.276e+06 0.00e+00 a 0 HD2.13 HG3.13 74 1.749 1.863 1 T 1.319e+07 0.00e+00 a 0 HD2.13 HD3.13 75 1.749 2.000 1 T 1.669e+06 0.00e+00 a 0 HD2.13 HB3.13 76 1.641 1.863 1 T 3.148e+06 0.00e+00 a 0 HG3.13 HD3.13 77 1.641 1.919 1 T 2.392e+06 0.00e+00 a 0 HG3.13 HB2.13 78 1.641 2.000 1 T 2.096e+06 0.00e+00 a 0 HG3.13 HB3.13 79 1.439 1.642 1 T 7.266e+06 0.00e+00 a 0 HG2.13 HG3.13 80 1.439 1.750 1 T 2.194e+06 0.00e+00 a 0 HG2.13 HD2.13 81 1.439 1.863 1 T 1.569e+06 0.00e+00 a 0 HG2.13 HD3.13 82 1.439 1.919 1 T 1.136e+06 0.00e+00 a 0 HG2.13 HB2.13 83 1.439 2.000 1 T 1.139e+06 0.00e+00 a 0 HG2.13 HB3.13 84 8.491 2.835 1 T 2.506e+06 0.00e+00 a 0 H.3 HB2.3 85 8.491 2.960 1 T 2.003e+06 0.00e+00 a 0 H.3 HB3.3 86 2.999 8.470 1 T 1.658e+06 0.00e+00 a 0 HB3.14 H.14 87 8.471 2.827 1 T 1.884e+06 0.00e+00 a 0 H.14 HB2.14 88 8.303 2.853 1 T 2.259e+06 0.00e+00 a 0 H.17 HB2.17 89 8.302 2.949 1 T 3.213e+06 0.00e+00 a 0 H.17 HB3.17 90 1.315 7.526 1 T 1.439e+05 0.00e+00 a 0 HG13.8 H.8 91 1.313 4.258 1 T 1.050e+06 0.00e+00 a 0 HG13.8 HA.8 92 2.050 4.258 1 T 1.885e+06 0.00e+00 a 0 HB.8 HA.8 93 7.526 4.258 1 T 1.497e+06 0.00e+00 a 0 H.8 HA.8 94 7.526 2.049 1 T 2.120e+06 0.00e+00 a 0 H.8 HB.8 95 1.315 2.050 1 T 1.265e+06 0.00e+00 a 0 HG12.8 HB.8 96 0.940 2.050 1 T 6.012e+06 0.00e+00 a 0 QG2.8 HB.8 97 0.940 1.315 1 T 4.350e+06 0.00e+00 a 0 QG2.8 HG12.8 98 1.252 4.088 1 T 4.995e+06 0.00e+00 a 0 QG2.10 HB.10 99 1.252 4.451 1 T 5.817e+06 0.00e+00 a 0 QG2.10 HA.10 100 8.054 4.089 1 T 3.770e+06 0.00e+00 a 0 H.10 HB.10 101 1.699 4.181 1 T 1.879e+06 0.00e+00 a 0 HB2.5 HA.5 102 1.873 4.181 1 T 2.909e+06 0.00e+00 a 0 HB3.5 HA.5 103 7.828 1.699 1 T 2.704e+06 0.00e+00 a 0 H.5 HB2.5 104 7.828 1.873 1 T 2.930e+06 0.00e+00 a 0 H.5 HB3.5 105 7.828 4.181 1 T 3.029e+06 0.00e+00 a 0 H.5 HA.5 106 1.569 1.699 1 T 2.718e+06 0.00e+00 a 0 HG.5 HB2.5 107 1.569 1.873 1 T 7.585e+05 0.00e+00 a 0 HG.5 HB3.5 108 1.874 1.699 1 T 9.412e+06 0.00e+00 a 0 HB3.5 HB2.5 109 0.922 4.159 1 T 6.726e+06 0.00e+00 a 0 QD2.16 HA.16 110 1.757 4.160 1 T 2.170e+06 0.00e+00 a 0 HB2.16 HA.16 111 1.861 4.160 1 T 2.969e+06 0.00e+00 a 0 HB3.16 HA.16 112 8.409 4.160 1 T 1.685e+06 0.00e+00 a 0 H.16 HA.16 113 8.409 1.861 1 T 3.511e+06 0.00e+00 a 0 H.16 HB3.16 114 8.409 1.756 1 T 1.341e+06 0.00e+00 a 0 H.16 HB2.16 115 0.921 1.756 1 T 5.709e+06 0.00e+00 a 0 QD1.16 HB2.16 116 0.921 1.861 1 T 6.642e+06 0.00e+00 a 0 QD2.16 HB3.16 117 1.861 1.756 1 T 1.284e+07 0.00e+00 a 0 HB3.16 HB2.16 118 2.227 3.958 1 T 2.388e+06 0.00e+00 a 0 HB.4 HA.4 119 0.997 3.956 1 T 2.340e+06 0.00e+00 a 0 QG1.4 HA.4 120 1.051 3.957 1 T 3.306e+06 0.00e+00 a 0 QG2.4 HA.4 121 2.228 1.052 1 T 5.276e+06 0.00e+00 a 0 HB.4 QG2.4 122 2.228 0.996 1 T 5.982e+06 0.00e+00 a 0 HB.4 QG1.4 123 8.125 1.052 1 T 2.760e+06 0.00e+00 a 0 H.4 QG2.4 124 8.126 3.958 1 T 1.894e+06 0.00e+00 a 0 H.4 HA.4 125 2.232 3.706 1 T 2.083e+06 0.00e+00 a 0 HB.9 HA.9 126 1.019 3.706 1 T 3.232e+06 0.00e+00 a 0 QG1.9 HA.9 127 1.099 3.706 1 T 3.507e+06 0.00e+00 a 0 QG2.9 HA.9 128 7.838 3.707 1 T 1.737e+06 0.00e+00 a 0 H.9 HA.9 129 7.838 1.099 1 T 2.915e+06 0.00e+00 a 0 H.9 QG2.9 130 1.098 1.019 1 T 2.058e+07 0.00e+00 a 0 QG2.9 QG1.9 131 1.020 2.233 1 T 8.206e+06 0.00e+00 a 0 QG1.9 HB.9 132 1.099 2.233 1 T 5.138e+06 0.00e+00 a 0 QG2.9 HB.9 133 7.200 2.081 1 T 1.891e+06 0.00e+00 a 0 H.12 HB.12 134 7.212 3.672 1 T 1.673e+06 0.00e+00 a 0 H.12 HA.12 135 2.082 3.674 1 T 1.729e+06 0.00e+00 a 0 HB.12 HA.12 136 1.983 4.210 1 T 2.011e+06 0.00e+00 a 0 HB.2 HA.2 137 1.014 4.210 1 T 3.110e+06 0.00e+00 a 0 QG2.2 HA.2 138 8.048 4.211 1 T 2.613e+06 0.00e+00 a 0 H.2 HA.2 139 8.049 1.012 1 T 2.409e+06 0.00e+00 a 0 H.2 QG2.2 140 1.983 1.278 1 T 3.854e+04 0.00e+00 a 0 HB.2 HG12.2 141 1.586 1.983 1 T 2.004e+06 0.00e+00 a 0 HG13.2 HB.2 142 1.277 1.015 1 T 6.986e+05 0.00e+00 a 0 HG12.2 QG2.2 143 1.277 1.585 1 T 7.083e+06 0.00e+00 a 0 HG12.2 HG13.2 144 1.014 4.071 1 T 1.842e+06 0.00e+00 a 0 QG2.1 HA.1 145 1.614 4.071 1 T 9.245e+05 0.00e+00 a 0 HG12.1 HA.1 146 1.614 1.307 1 T 9.624e+06 0.00e+00 a 0 HG12.1 HG13.1 147 1.308 4.072 1 T 1.688e+06 0.00e+00 a 0 HG13.1 HA.1 148 1.996 4.072 1 T 1.801e+06 0.00e+00 a 0 HB.1 HA.1 149 2.201 4.199 1 T 1.662e+06 0.00e+00 a 0 HB2.15 HA.15 150 2.215 4.199 1 T 2.018e+06 0.00e+00 a 0 HG3.15 HA.15 151 2.274 4.199 1 T 2.711e+06 0.00e+00 a 0 HB3.15 HA.15 152 2.724 2.275 1 T 5.673e+06 0.00e+00 a 0 HG2.15 HB3.15 153 7.913 2.275 1 T 2.572e+06 0.00e+00 a 0 H.15 HB3.15 154 7.914 2.214 1 T 2.148e+06 0.00e+00 a 0 H.15 HG3.15 155 7.913 4.199 1 T 1.678e+06 0.00e+00 a 0 H.15 HA.15 156 1.281 4.261 1 T 5.267e+06 0.00e+00 a 0 QG2.6 HB.6 157 1.281 4.051 1 T 3.635e+06 0.00e+00 a 0 QG2.6 HA.6 158 7.976 4.261 1 T 2.577e+06 0.00e+00 a 0 H.6 HB.6 159 7.976 4.051 1 T 3.006e+06 0.00e+00 a 0 H.6 HA.6 160 4.051 4.261 1 T 2.263e+06 0.00e+00 a 0 HA.6 HB.6 161 1.249 7.654 1 T 2.749e+05 0.00e+00 a 0 HG2.18 H.18 162 1.651 7.654 1 T 3.977e+05 0.00e+00 a 0 HD3.18 H.18 163 1.250 4.049 1 T 2.513e+06 0.00e+00 a 0 HG2.18 HA.18 164 1.445 4.049 1 T 7.635e+05 0.00e+00 a 0 HG3.18 HA.18 165 1.815 4.049 1 T 2.380e+06 0.00e+00 a 0 HB3.18 HA.18 166 7.654 1.815 1 T 3.364e+06 0.00e+00 a 0 H.18 HB3.18 167 7.655 4.049 1 T 2.250e+06 0.00e+00 a 0 H.18 HA.18 168 1.651 1.814 1 T 4.142e+06 0.00e+00 a 0 HD2.18 HB3.18 169 1.445 1.651 1 T 6.881e+06 0.00e+00 a 0 HG3.18 HD3.18 170 1.445 1.814 1 T 2.023e+06 0.00e+00 a 0 HG3.18 HB2.18 171 1.250 1.819 1 T 1.826e+06 0.00e+00 a 0 HG2.18 HB2.18 172 1.250 1.651 1 T 3.955e+06 0.00e+00 a 0 HG2.18 HD2.18 173 1.250 1.445 1 T 4.687e+06 0.00e+00 a 0 HG2.18 HG3.18 174 1.250 2.926 1 T 8.296e+05 0.00e+00 a 0 HG2.18 HE3.18 175 1.445 2.926 1 T 7.724e+05 0.00e+00 a 0 HG3.18 HE2.18 176 1.650 2.926 1 T 2.793e+06 0.00e+00 a 0 HD3.18 HE3.18 177 1.814 2.926 1 T 5.435e+05 0.00e+00 a 0 HB3.18 HE2.18 178 0.892 3.672 1 T 3.598e+06 0.00e+00 a 0 QG2.12 HA.12 179 1.614 1.996 1 T 3.364e+06 0.00e+00 a 0 HG12.1 HB.1 180 1.308 1.996 1 T 1.898e+06 0.00e+00 a 0 HG13.1 HB.1 181 1.012 1.996 1 T 4.486e+06 0.00e+00 a 0 QG2.1 HB.1 182 1.013 1.614 1 T 3.326e+06 0.00e+00 a 0 QG2.1 HG12.1 183 1.013 1.308 1 T 4.942e+06 0.00e+00 a 0 QG2.1 HG13.1 184 1.015 1.984 1 T 6.343e+06 0.00e+00 a 0 QG2.2 HB.2 185 1.014 1.585 1 T 4.551e+06 0.00e+00 a 0 QG2.2 HG13.2 186 3.972 4.422 1 T 1.477e+06 0.00e+00 a 0 HB2.7 HA.7 187 4.423 3.972 1 T 4.060e+05 0.00e+00 a 0 HA.7 HB3.7 188 8.004 3.972 1 T 2.624e+06 0.00e+00 a 0 H.7 HB3.7 189 8.006 4.422 1 T 2.310e+06 0.00e+00 a 0 H.7 HA.7 190 1.800 3.753 1 T 4.631e+05 0.00e+00 a 0 HB2.11 HD3.11 191 2.082 0.892 1 T 5.169e+06 0.00e+00 a 0 HB.12 QG2.12 192 1.303 0.892 1 T 3.433e+06 0.00e+00 a 0 HG13.12 QG2.12 193 1.302 2.082 1 T 1.177e+06 0.00e+00 a 0 HG13.12 HB.12 194 2.828 4.476 1 T 3.673e+06 0.00e+00 a 0 HB2.14 HA.14 195 2.200 2.275 1 T 1.409e+07 0.00e+00 a 0 HB2.15 HB3.15 196 1.651 4.049 1 T 8.365e+05 0.00e+00 a 0 HD3.18 HA.18 197 2.046 2.143 1 T 9.258e+06 0.00e+00 a 0 HB2.20 HB3.20 198 8.492 4.630 1 T 2.427e+06 0.00e+00 a 0 H.3 HA.3 199 7.827 3.957 1 T 1.273e+06 0.00e+00 a 0 H.5 HA.4 200 7.526 4.422 1 T 8.613e+05 0.00e+00 a 0 H.8 HA.7 201 7.838 4.257 1 T 1.131e+06 0.00e+00 a 0 H.9 HA.8 202 8.056 3.706 1 T 1.102e+06 0.00e+00 a 0 H.10 HA.9 203 8.646 3.672 1 T 7.305e+05 0.00e+00 a 0 H.13 HA.12 204 8.470 3.881 1 T 7.069e+05 0.00e+00 a 0 H.14 HA.13 205 7.913 4.475 1 T 1.112e+06 0.00e+00 a 0 H.15 HA.14 206 8.410 4.200 1 T 1.151e+06 0.00e+00 a 0 H.16 HA.15 207 8.302 4.160 1 T 1.237e+06 0.00e+00 a 0 H.17 HA.16 208 7.654 4.497 1 T 1.066e+06 0.00e+00 a 0 H.18 HA.17 209 7.819 4.048 1 T 1.462e+06 0.00e+00 a 0 H.19 HA.18 210 8.046 8.491 1 T 8.487e+05 0.00e+00 a 0 H.2 H.3 211 8.493 8.126 1 T 1.204e+06 0.00e+00 a 0 H.3 H.4 212 7.827 8.126 1 T 2.115e+06 0.00e+00 a 0 H.5 H.4 213 7.827 7.975 1 T 3.443e+06 0.00e+00 a 0 H.5 H.6 214 7.976 8.005 1 T 2.043e+07 0.00e+00 a 0 H.6 H.7 215 7.525 8.004 1 T 2.119e+06 0.00e+00 a 0 H.8 H.7 216 7.525 7.838 1 T 2.647e+06 0.00e+00 a 0 H.8 H.9 217 7.838 8.056 1 T 2.612e+06 0.00e+00 a 0 H.9 H.10 218 8.646 7.211 1 T 1.433e+06 0.00e+00 a 0 H.13 H.12 219 8.471 8.647 1 T 1.727e+06 0.00e+00 a 0 H.14 H.13 220 7.914 8.470 1 T 1.773e+06 0.00e+00 a 0 H.15 H.14 221 7.914 8.410 1 T 2.256e+06 0.00e+00 a 0 H.15 H.16 222 8.302 8.410 1 T 2.829e+06 0.00e+00 a 0 H.17 H.16 223 8.302 7.654 1 T 1.701e+06 0.00e+00 a 0 H.17 H.18 224 7.654 7.819 1 T 2.379e+06 0.00e+00 a 0 H.18 H.19 225 7.818 8.047 1 T 2.727e+06 0.00e+00 a 0 H.19 H.20 226 8.126 2.835 1 T 7.761e+05 0.00e+00 a 0 H.4 HB2.3 227 8.126 2.959 1 T 6.768e+05 0.00e+00 a 0 H.4 HB3.3 228 7.976 1.873 1 T 1.221e+06 0.00e+00 a 0 H.6 HB3.5 229 8.004 4.261 1 T 1.672e+06 0.00e+00 a 0 H.7 HB.6 230 7.526 3.973 1 T 8.523e+05 0.00e+00 a 0 H.8 HB3.7 231 2.050 7.838 1 T 1.226e+06 0.00e+00 a 0 HB.8 H.9 232 8.055 2.231 1 T 1.257e+06 0.00e+00 a 0 H.10 HB.9 233 1.799 7.212 1 T 6.808e+05 0.00e+00 a 0 HB2.11 H.12 234 8.646 2.082 1 T 1.884e+06 0.00e+00 a 0 H.13 HB.12 235 8.470 1.919 1 T 1.149e+06 0.00e+00 a 0 H.14 HB2.13 236 7.913 2.828 1 T 8.553e+05 0.00e+00 a 0 H.15 HB2.14 237 7.913 2.999 1 T 1.051e+06 0.00e+00 a 0 H.15 HB3.14 238 8.410 2.200 1 T 8.305e+05 0.00e+00 a 0 H.16 HB2.15 239 8.410 2.275 1 T 1.073e+06 0.00e+00 a 0 H.16 HB3.15 240 8.302 1.757 1 T 1.242e+06 0.00e+00 a 0 H.17 HB2.16 241 8.302 1.861 1 T 1.994e+06 0.00e+00 a 0 H.17 HB3.16 242 7.654 2.949 1 T 1.005e+06 0.00e+00 a 0 H.18 HB3.17 243 2.853 7.654 1 T 1.009e+06 0.00e+00 a 0 HB2.17 H.18 244 7.819 1.815 1 T 1.766e+06 0.00e+00 a 0 H.19 HB2.18 245 8.046 3.002 1 T 6.772e+05 0.00e+00 a 0 H.20 HB2.19 246 8.046 3.220 1 T 8.299e+05 0.00e+00 a 0 H.20 HB3.19 247 7.976 4.630 1 T 4.647e+05 0.00e+00 a 0 H.6 HA.3 248 8.004 3.958 1 T 2.313e+06 0.00e+00 a 0 H.7 HA.4 249 7.526 4.181 1 T 5.128e+05 0.00e+00 a 0 H.8 HA.5 250 7.838 4.050 1 T 1.083e+06 0.00e+00 a 0 H.9 HA.6 251 7.212 3.706 1 T 8.680e+05 0.00e+00 a 0 H.12 HA.9 252 8.470 4.476 1 T 2.826e+06 0.00e+00 a 0 H.14 HA.14 253 7.913 3.673 1 T 7.105e+05 0.00e+00 a 0 H.15 HA.12 254 8.411 3.881 1 T 8.113e+05 0.00e+00 a 0 H.16 HA.13 255 8.302 4.476 1 T 2.130e+06 0.00e+00 a 0 H.17 HA.14 256 7.654 4.198 1 T 8.658e+05 0.00e+00 a 0 H.18 HA.15 257 7.819 4.161 1 T 2.296e+06 0.00e+00 a 0 H.19 HA.16 258 8.047 4.497 1 T 1.327e+06 0.00e+00 a 0 H.20 HA.17 259 2.228 4.072 1 T 8.301e+05 0.00e+00 a 0 HB.4 HA.1 260 1.873 4.210 1 T 1.965e+06 0.00e+00 a 0 HB3.5 HA.2 261 1.699 4.210 1 T 1.487e+06 0.00e+00 a 0 HB2.5 HA.2 262 2.231 4.050 1 T 1.005e+06 0.00e+00 a 0 HB.9 HA.6 263 4.089 4.423 1 T 5.087e+05 0.00e+00 a 0 HB.10 HA.7 264 2.082 3.706 1 T 1.759e+06 0.00e+00 a 0 HB.12 HA.9 265 2.275 3.673 1 T 1.094e+06 0.00e+00 a 0 HB3.15 HA.12 266 2.949 4.475 1 T 2.212e+06 0.00e+00 a 0 HB3.17 HA.14 267 2.852 4.475 1 T 4.219e+06 0.00e+00 a 0 HB2.17 HA.14 268 1.815 4.198 1 T 1.148e+06 0.00e+00 a 0 HB2.18 HA.15 269 3.221 4.160 1 T 6.333e+05 0.00e+00 a 0 HB3.19 HA.16 270 3.002 4.160 1 T 8.386e+05 0.00e+00 a 0 HB2.19 HA.16 271 2.046 4.497 1 T 8.009e+05 0.00e+00 a 0 HB2.20 HA.17 272 7.828 4.071 1 T 1.059e+06 0.00e+00 a 0 H.5 HA.1 273 7.526 3.958 1 T 7.601e+05 0.00e+00 a 0 H.8 HA.4 274 4.051 8.054 1 T 8.482e+05 0.00e+00 a 0 HA.6 H.10 275 8.647 3.706 1 T 5.668e+05 0.00e+00 a 0 H.13 HA.9 276 7.913 4.453 1 T 1.072e+06 0.00e+00 a 0 H.15 HA.11 277 8.302 3.881 1 T 6.047e+05 0.00e+00 a 0 H.17 HA.13 278 7.654 4.475 1 T 1.005e+06 0.00e+00 a 0 H.18 HA.14 279 4.199 7.819 1 T 6.572e+05 0.00e+00 a 0 HA.15 H.19 280 4.160 8.047 1 T 4.945e+05 0.00e+00 a 0 HA.16 H.20 281 8.046 8.126 1 T 1.971e+06 0.00e+00 a 0 H.2 H.4 282 7.976 8.126 1 T 9.820e+05 0.00e+00 a 0 H.6 H.4 283 8.004 7.827 1 T 1.305e+06 0.00e+00 a 0 H.7 H.5 284 7.976 7.525 1 T 5.633e+05 0.00e+00 a 0 H.6 H.8 285 7.526 8.056 1 T 7.089e+05 0.00e+00 a 0 H.8 H.10 286 7.913 8.301 1 T 5.261e+05 0.00e+00 a 0 H.15 H.17 287 7.654 8.046 1 T 5.224e+05 0.00e+00 a 0 H.18 H.20 288 7.826 4.629 1 T 5.103e+05 0.00e+00 a 0 H.5 HA.3 289 7.976 3.956 1 T 9.810e+05 0.00e+00 a 0 H.6 HA.4 290 8.004 4.181 1 T 9.749e+05 0.00e+00 a 0 H.7 HA.5 291 7.526 4.050 1 T 8.416e+05 0.00e+00 a 0 H.8 HA.6 292 8.410 4.475 1 T 5.547e+05 0.00e+00 a 0 H.16 HA.14 293 7.654 4.160 1 T 7.389e+05 0.00e+00 a 0 H.18 HA.16 294 7.820 4.497 1 T 7.395e+05 0.00e+00 a 0 H.19 HA.17 295 3.763 8.055 1 T 8.954e+05 0.00e+00 a 0 HD3.11 H.10 296 3.500 8.055 1 T 7.832e+05 0.00e+00 a 0 HD2.11 H.10 297 2.444 4.453 1 T 2.585e+06 0.00e+00 a 0 HB3.11 HA.11 298 1.800 4.451 1 T 1.695e+06 0.00e+00 a 0 HB2.11 HA.11 299 1.569 4.180 1 T 5.772e+05 0.00e+00 a 0 HG.5 HA.5 300 2.960 4.630 1 T 1.716e+06 0.00e+00 a 0 HB3.3 HA.3 301 2.835 4.630 1 T 1.363e+06 0.00e+00 a 0 HB2.3 HA.3 302 2.949 4.497 1 T 2.547e+06 0.00e+00 a 0 HB3.17 HA.17 303 2.852 4.497 1 T 4.112e+06 0.00e+00 a 0 HB2.17 HA.17 304 3.000 4.475 1 T 3.635e+06 0.00e+00 a 0 HB3.14 HA.14 305 4.088 4.452 1 T 6.670e+05 0.00e+00 a 0 HB.10 HA.10 306 3.882 0.908 1 T 8.501e+05 0.00e+00 a 0 HA.13 QG2.12 307 8.646 0.889 1 T 1.030e+06 0.00e+00 a 0 H.13 QG2.12 308 7.654 1.446 1 T 1.094e+06 0.00e+00 a 0 H.18 HG3.18 309 7.839 2.230 1 T 3.630e+06 0.00e+00 a 0 H.9 HB.9 310 8.126 2.228 1 T 2.296e+06 0.00e+00 a 0 H.4 HB.4 311 7.020 4.181 1 T 5.205e+05 0.00e+00 a 0 H'.21 HA.20 312 6.963 4.180 1 T 4.501e+05 0.00e+00 a 0 H.21 HA.20 313 8.046 7.022 1 T 6.473e+05 0.00e+00 a 0 H.20 H'.21 314 7.022 6.963 1 T 2.137e+07 0.00e+00 a 0 H'.21 H.21 315 7.575 2.832 1 T 1.479e+06 0.00e+00 a 0 HD21.14 HB2.14 316 6.820 2.832 1 T 6.387e+05 0.00e+00 a 0 HD22.14 HB2.14 317 6.819 4.450 1 T 9.921e+05 0.00e+00 a 0 HD22.14 HA.10 318 7.576 4.450 1 T 1.262e+06 0.00e+00 a 0 HD21.14 HA.10 319 7.576 1.249 1 T 1.005e+06 0.00e+00 a 0 HD21.14 QG2.10 320 6.819 1.249 1 T 1.802e+06 0.00e+00 a 0 HD22.14 QG2.10 321 6.819 7.575 1 T 1.460e+07 0.00e+00 a 0 HD22.14 HD21.14 322 7.625 2.960 1 T 1.211e+06 0.00e+00 a 0 HD22.3 HB3.3 323 7.626 6.868 1 T 2.031e+07 0.00e+00 a 0 HD22.3 HD21.3 324 7.271 2.384 1 T 8.091e+05 0.00e+00 a 0 HE21.20 HG2.20 325 7.271 2.493 1 T 4.863e+05 0.00e+00 a 0 HE21.20 HG3.20 326 6.757 2.385 1 T 3.350e+05 0.00e+00 a 0 HE22.20 HG2.20 327 6.754 7.270 1 T 1.904e+07 0.00e+00 a 0 HE22.20 HE21.20 328 0.943 1.569 1 T 3.503e+06 0.00e+00 a 0 QD1.5 HG.5 329 0.942 1.873 1 T 5.127e+06 0.00e+00 a 0 QD1.5 HB3.5 330 1.699 0.943 1 T 2.772e+06 0.00e+00 a 0 HB2.5 QD2.5 331 0.942 4.181 1 T 2.836e+06 0.00e+00 a 0 QD1.5 HA.5 ; 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' 15.00 ppm . . . 4.698 . . 31092 1 2 . . H 1 H . 'not observed' 15.00 ppm . . . 4.698 . . 31092 1 stop_ save_