data_30872 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30872 _Entry.Title ; Solution structure of tarantula toxin omega-Avsp1a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-26 _Entry.Accession_date 2021-02-26 _Entry.Last_release_date 2021-03-22 _Entry.Original_release_date 2021-03-22 _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 Y. Chin Y. K.Y. . . 30872 2 V. Herzig V. . . . 30872 3 G. King G. F. . . 30872 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'calcium channel inhibitor' . 30872 'disulfide-rich peptide' . 30872 'inhibitor cystine knot' . 30872 'tarantular toxin' . 30872 toxin . 30872 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30872 spectral_peak_list 1 30872 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 122 30872 '15N chemical shifts' 39 30872 '1H chemical shifts' 235 30872 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 2 . . 2022-06-28 2021-02-26 update BMRB 'update entry citation' 30872 1 . . 2022-02-25 2021-02-26 original author 'original release' 30872 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7LVN 'BMRB Entry Tracking System' 30872 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30872 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35625803 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The Tarantula Toxin omega-Avsp1a Specifically Inhibits Human Ca V 3.1 and Ca V 3.3 via the Extracellular S3-S4 Loop of the Domain 1 Voltage-Sensor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biomedicines _Citation.Journal_name_full Biomedicines _Citation.Journal_volume 10 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2227-9059 _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 1066 _Citation.Page_last 1066 _Citation.Year 2022 _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 Volker Herzig V. . . . 30872 1 2 Yong-Cyuan Chen Y. C. . . 30872 1 3 'Yanni K-Y' Chin Y. K. . . 30872 1 4 Zoltan Dekan Z. . . . 30872 1 5 Yu-Wang Chang Y. W. . . 30872 1 6 Hui-Ming Yu H. M. . . 30872 1 7 Paul Alewood P. F. . . 30872 1 8 Chien-Chang Chen C. C. . . 30872 1 9 Glenn King G. F. . . 30872 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30872 _Assembly.ID 1 _Assembly.Name Omega-Avsp1a _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 . . . . . . 30872 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . . . 30872 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 30872 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 30872 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30872 _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 ; GDCHKFLGWCRGEPDPCCEH LSCSRKHGWCVWDWTVX ; _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 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4239.845 _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 . 30872 1 2 . ASP . 30872 1 3 . CYS . 30872 1 4 . HIS . 30872 1 5 . LYS . 30872 1 6 . PHE . 30872 1 7 . LEU . 30872 1 8 . GLY . 30872 1 9 . TRP . 30872 1 10 . CYS . 30872 1 11 . ARG . 30872 1 12 . GLY . 30872 1 13 . GLU . 30872 1 14 . PRO . 30872 1 15 . ASP . 30872 1 16 . PRO . 30872 1 17 . CYS . 30872 1 18 . CYS . 30872 1 19 . GLU . 30872 1 20 . HIS . 30872 1 21 . LEU . 30872 1 22 . SER . 30872 1 23 . CYS . 30872 1 24 . SER . 30872 1 25 . ARG . 30872 1 26 . LYS . 30872 1 27 . HIS . 30872 1 28 . GLY . 30872 1 29 . TRP . 30872 1 30 . CYS . 30872 1 31 . VAL . 30872 1 32 . TRP . 30872 1 33 . ASP . 30872 1 34 . TRP . 30872 1 35 . THR . 30872 1 36 . VAL . 30872 1 37 . NH2 . 30872 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 30872 1 . ASP 2 2 30872 1 . CYS 3 3 30872 1 . HIS 4 4 30872 1 . LYS 5 5 30872 1 . PHE 6 6 30872 1 . LEU 7 7 30872 1 . GLY 8 8 30872 1 . TRP 9 9 30872 1 . CYS 10 10 30872 1 . ARG 11 11 30872 1 . GLY 12 12 30872 1 . GLU 13 13 30872 1 . PRO 14 14 30872 1 . ASP 15 15 30872 1 . PRO 16 16 30872 1 . CYS 17 17 30872 1 . CYS 18 18 30872 1 . GLU 19 19 30872 1 . HIS 20 20 30872 1 . LEU 21 21 30872 1 . SER 22 22 30872 1 . CYS 23 23 30872 1 . SER 24 24 30872 1 . ARG 25 25 30872 1 . LYS 26 26 30872 1 . HIS 27 27 30872 1 . GLY 28 28 30872 1 . TRP 29 29 30872 1 . CYS 30 30 30872 1 . VAL 31 31 30872 1 . TRP 32 32 30872 1 . ASP 33 33 30872 1 . TRP 34 34 30872 1 . THR 35 35 30872 1 . VAL 36 36 30872 1 . NH2 37 37 30872 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 30872 _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 . 2042175 organism . 'Avicularia sp. AVIC29FPM' spiders . . Eukaryota Metazoa Avicularia 'Avicularia sp. AVIC29FPM' . . . . . . . . . . . . . 30872 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 30872 _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' . . . . . . . . . . . . . . . . 30872 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 30872 _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 30872 NH2 N SMILES ACDLabs 10.04 30872 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30872 NH2 [NH2] SMILES CACTVS 3.341 30872 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30872 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30872 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30872 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 30872 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 . 30872 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30872 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30872 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 . 30872 NH2 2 . SING N HN2 N N 2 . 30872 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30872 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '4.7 mg/mL Asvp1a, 20 mM sodium phosphate, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Asvp1a 'natural abundance' . . 1 $entity_1 . . 4.7 . . mg/mL . . . . 30872 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30872 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 30872 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 30872 1 pH 3.6 . pH 30872 1 pressure 1 . atm 30872 1 temperature 298 . K 30872 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30872 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30872 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30872 1 'structure calculation' . 30872 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30872 _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 . . 30872 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30872 2 'peak picking' . 30872 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30872 _Software.ID 3 _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' . . 30872 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30872 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30872 _Software.ID 4 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30872 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'geometry optimization' . 30872 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 30872 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30872 _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 . 600 . . . 30872 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 30872 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30872 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30872 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30872 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30872 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 30872 _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 water protons . . . . ppm 4.78 external indirect 0.25144953 . . . . . 30872 1 H 1 water protons . . . . ppm 4.78 external direct 1 . . . . . 30872 1 N 15 water protons . . . . ppm 4.78 external indirect 0.101329118 . . . . . 30872 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 30872 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 30872 1 2 '2D 1H-15N HSQC' . . . 30872 1 3 '2D 1H-1H NOESY' . . . 30872 1 4 '2D 1H-1H TOCSY' . . . 30872 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 3.730 0.001 . 2 . . . . A 1 GLY HA2 . 30872 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.730 0.001 . 2 . . . . A 1 GLY HA3 . 30872 1 3 . 1 . 1 1 1 GLY CA C 13 43.256 0.000 . 1 . . . . A 1 GLY CA . 30872 1 4 . 1 . 1 2 2 ASP H H 1 8.344 0.001 . 1 . . . . A 2 ASP H . 30872 1 5 . 1 . 1 2 2 ASP HA H 1 4.541 0.005 . 1 . . . . A 2 ASP HA . 30872 1 6 . 1 . 1 2 2 ASP HB2 H 1 2.398 0.005 . 2 . . . . A 2 ASP HB2 . 30872 1 7 . 1 . 1 2 2 ASP HB3 H 1 2.611 0.009 . 2 . . . . A 2 ASP HB3 . 30872 1 8 . 1 . 1 2 2 ASP CA C 13 53.626 0.000 . 1 . . . . A 2 ASP CA . 30872 1 9 . 1 . 1 2 2 ASP CB C 13 40.762 0.000 . 1 . . . . A 2 ASP CB . 30872 1 10 . 1 . 1 2 2 ASP N N 15 120.238 0.000 . 1 . . . . A 2 ASP N . 30872 1 11 . 1 . 1 3 3 CYS H H 1 8.107 0.001 . 1 . . . . A 3 CYS H . 30872 1 12 . 1 . 1 3 3 CYS HA H 1 4.481 0.003 . 1 . . . . A 3 CYS HA . 30872 1 13 . 1 . 1 3 3 CYS HB2 H 1 2.795 0.010 . 1 . . . . A 3 CYS HB2 . 30872 1 14 . 1 . 1 3 3 CYS HB3 H 1 2.978 0.008 . 1 . . . . A 3 CYS HB3 . 30872 1 15 . 1 . 1 3 3 CYS CA C 13 54.348 0.000 . 1 . . . . A 3 CYS CA . 30872 1 16 . 1 . 1 3 3 CYS CB C 13 41.995 0.000 . 1 . . . . A 3 CYS CB . 30872 1 17 . 1 . 1 3 3 CYS N N 15 115.555 0.000 . 1 . . . . A 3 CYS N . 30872 1 18 . 1 . 1 4 4 HIS H H 1 8.733 0.001 . 1 . . . . A 4 HIS H . 30872 1 19 . 1 . 1 4 4 HIS HA H 1 4.433 0.004 . 1 . . . . A 4 HIS HA . 30872 1 20 . 1 . 1 4 4 HIS HB2 H 1 2.916 0.009 . 1 . . . . A 4 HIS HB2 . 30872 1 21 . 1 . 1 4 4 HIS HB3 H 1 2.775 0.008 . 1 . . . . A 4 HIS HB3 . 30872 1 22 . 1 . 1 4 4 HIS HD2 H 1 7.007 0.002 . 1 . . . . A 4 HIS HD2 . 30872 1 23 . 1 . 1 4 4 HIS HE1 H 1 8.694 0.000 . 1 . . . . A 4 HIS HE1 . 30872 1 24 . 1 . 1 4 4 HIS CA C 13 55.732 0.000 . 1 . . . . A 4 HIS CA . 30872 1 25 . 1 . 1 4 4 HIS CB C 13 30.293 0.000 . 1 . . . . A 4 HIS CB . 30872 1 26 . 1 . 1 4 4 HIS CD2 C 13 119.984 0.000 . 1 . . . . A 4 HIS CD2 . 30872 1 27 . 1 . 1 4 4 HIS CE1 C 13 138.274 0.000 . 1 . . . . A 4 HIS CE1 . 30872 1 28 . 1 . 1 4 4 HIS N N 15 118.693 0.000 . 1 . . . . A 4 HIS N . 30872 1 29 . 1 . 1 5 5 LYS H H 1 8.259 0.001 . 1 . . . . A 5 LYS H . 30872 1 30 . 1 . 1 5 5 LYS HA H 1 3.902 0.004 . 1 . . . . A 5 LYS HA . 30872 1 31 . 1 . 1 5 5 LYS HB2 H 1 2.010 0.005 . 2 . . . . A 5 LYS HB2 . 30872 1 32 . 1 . 1 5 5 LYS HB3 H 1 1.647 0.012 . 2 . . . . A 5 LYS HB3 . 30872 1 33 . 1 . 1 5 5 LYS HG2 H 1 1.357 0.002 . 2 . . . . A 5 LYS HG2 . 30872 1 34 . 1 . 1 5 5 LYS HG3 H 1 1.491 0.006 . 2 . . . . A 5 LYS HG3 . 30872 1 35 . 1 . 1 5 5 LYS HD2 H 1 1.655 0.014 . 2 . . . . A 5 LYS HD2 . 30872 1 36 . 1 . 1 5 5 LYS HD3 H 1 1.655 0.014 . 2 . . . . A 5 LYS HD3 . 30872 1 37 . 1 . 1 5 5 LYS HE2 H 1 2.981 0.012 . 2 . . . . A 5 LYS HE2 . 30872 1 38 . 1 . 1 5 5 LYS HE3 H 1 2.981 0.012 . 2 . . . . A 5 LYS HE3 . 30872 1 39 . 1 . 1 5 5 LYS HZ1 H 1 7.439 0.001 . 1 . . . . A 5 LYS HZ1 . 30872 1 40 . 1 . 1 5 5 LYS HZ2 H 1 7.439 0.001 . 1 . . . . A 5 LYS HZ2 . 30872 1 41 . 1 . 1 5 5 LYS HZ3 H 1 7.439 0.001 . 1 . . . . A 5 LYS HZ3 . 30872 1 42 . 1 . 1 5 5 LYS CA C 13 55.452 0.000 . 1 . . . . A 5 LYS CA . 30872 1 43 . 1 . 1 5 5 LYS CB C 13 33.667 0.000 . 1 . . . . A 5 LYS CB . 30872 1 44 . 1 . 1 5 5 LYS CG C 13 25.783 0.000 . 1 . . . . A 5 LYS CG . 30872 1 45 . 1 . 1 5 5 LYS CD C 13 29.297 0.000 . 1 . . . . A 5 LYS CD . 30872 1 46 . 1 . 1 5 5 LYS CE C 13 42.238 0.000 . 1 . . . . A 5 LYS CE . 30872 1 47 . 1 . 1 5 5 LYS N N 15 123.123 0.000 . 1 . . . . A 5 LYS N . 30872 1 48 . 1 . 1 6 6 PHE H H 1 8.143 0.001 . 1 . . . . A 6 PHE H . 30872 1 49 . 1 . 1 6 6 PHE HA H 1 3.585 0.006 . 1 . . . . A 6 PHE HA . 30872 1 50 . 1 . 1 6 6 PHE HB2 H 1 2.557 0.004 . 2 . . . . A 6 PHE HB2 . 30872 1 51 . 1 . 1 6 6 PHE HB3 H 1 2.557 0.004 . 2 . . . . A 6 PHE HB3 . 30872 1 52 . 1 . 1 6 6 PHE HD1 H 1 6.786 0.004 . 1 . . . . A 6 PHE HD1 . 30872 1 53 . 1 . 1 6 6 PHE HD2 H 1 6.786 0.004 . 1 . . . . A 6 PHE HD2 . 30872 1 54 . 1 . 1 6 6 PHE HE1 H 1 7.397 0.003 . 1 . . . . A 6 PHE HE1 . 30872 1 55 . 1 . 1 6 6 PHE HE2 H 1 7.397 0.003 . 1 . . . . A 6 PHE HE2 . 30872 1 56 . 1 . 1 6 6 PHE HZ H 1 7.396 0.001 . 1 . . . . A 6 PHE HZ . 30872 1 57 . 1 . 1 6 6 PHE CA C 13 59.171 0.000 . 1 . . . . A 6 PHE CA . 30872 1 58 . 1 . 1 6 6 PHE CB C 13 40.042 0.000 . 1 . . . . A 6 PHE CB . 30872 1 59 . 1 . 1 6 6 PHE CD2 C 13 131.248 0.000 . 1 . . . . A 6 PHE CD2 . 30872 1 60 . 1 . 1 6 6 PHE CE1 C 13 131.666 0.000 . 1 . . . . A 6 PHE CE1 . 30872 1 61 . 1 . 1 6 6 PHE CZ C 13 130.120 0.000 . 1 . . . . A 6 PHE CZ . 30872 1 62 . 1 . 1 6 6 PHE N N 15 119.506 0.000 . 1 . . . . A 6 PHE N . 30872 1 63 . 1 . 1 7 7 LEU H H 1 8.551 0.002 . 1 . . . . A 7 LEU H . 30872 1 64 . 1 . 1 7 7 LEU HA H 1 3.023 0.002 . 1 . . . . A 7 LEU HA . 30872 1 65 . 1 . 1 7 7 LEU HB2 H 1 1.478 0.002 . 1 . . . . A 7 LEU HB2 . 30872 1 66 . 1 . 1 7 7 LEU HB3 H 1 0.713 0.005 . 1 . . . . A 7 LEU HB3 . 30872 1 67 . 1 . 1 7 7 LEU HG H 1 0.148 0.002 . 1 . . . . A 7 LEU HG . 30872 1 68 . 1 . 1 7 7 LEU HD11 H 1 -0.628 0.003 . 1 . . . . A 7 LEU HD11 . 30872 1 69 . 1 . 1 7 7 LEU HD12 H 1 -0.628 0.003 . 1 . . . . A 7 LEU HD12 . 30872 1 70 . 1 . 1 7 7 LEU HD13 H 1 -0.628 0.003 . 1 . . . . A 7 LEU HD13 . 30872 1 71 . 1 . 1 7 7 LEU HD21 H 1 -0.347 0.002 . 1 . . . . A 7 LEU HD21 . 30872 1 72 . 1 . 1 7 7 LEU HD22 H 1 -0.347 0.002 . 1 . . . . A 7 LEU HD22 . 30872 1 73 . 1 . 1 7 7 LEU HD23 H 1 -0.347 0.002 . 1 . . . . A 7 LEU HD23 . 30872 1 74 . 1 . 1 7 7 LEU CA C 13 57.278 0.000 . 1 . . . . A 7 LEU CA . 30872 1 75 . 1 . 1 7 7 LEU CB C 13 38.262 0.000 . 1 . . . . A 7 LEU CB . 30872 1 76 . 1 . 1 7 7 LEU CG C 13 24.937 0.000 . 1 . . . . A 7 LEU CG . 30872 1 77 . 1 . 1 7 7 LEU CD1 C 13 25.093 0.000 . 1 . . . . A 7 LEU CD1 . 30872 1 78 . 1 . 1 7 7 LEU CD2 C 13 21.901 0.000 . 1 . . . . A 7 LEU CD2 . 30872 1 79 . 1 . 1 7 7 LEU N N 15 122.615 0.000 . 1 . . . . A 7 LEU N . 30872 1 80 . 1 . 1 8 8 GLY H H 1 9.003 0.008 . 1 . . . . A 8 GLY H . 30872 1 81 . 1 . 1 8 8 GLY HA2 H 1 4.013 0.010 . 2 . . . . A 8 GLY HA2 . 30872 1 82 . 1 . 1 8 8 GLY HA3 H 1 3.410 0.004 . 2 . . . . A 8 GLY HA3 . 30872 1 83 . 1 . 1 8 8 GLY CA C 13 44.929 0.000 . 1 . . . . A 8 GLY CA . 30872 1 84 . 1 . 1 8 8 GLY N N 15 110.716 0.000 . 1 . . . . A 8 GLY N . 30872 1 85 . 1 . 1 9 9 TRP H H 1 8.623 0.001 . 1 . . . . A 9 TRP H . 30872 1 86 . 1 . 1 9 9 TRP HA H 1 4.247 0.007 . 1 . . . . A 9 TRP HA . 30872 1 87 . 1 . 1 9 9 TRP HB2 H 1 3.275 0.010 . 2 . . . . A 9 TRP HB2 . 30872 1 88 . 1 . 1 9 9 TRP HB3 H 1 3.096 0.006 . 2 . . . . A 9 TRP HB3 . 30872 1 89 . 1 . 1 9 9 TRP HD1 H 1 7.097 0.002 . 1 . . . . A 9 TRP HD1 . 30872 1 90 . 1 . 1 9 9 TRP HE1 H 1 9.755 0.004 . 1 . . . . A 9 TRP HE1 . 30872 1 91 . 1 . 1 9 9 TRP HE3 H 1 7.821 0.002 . 1 . . . . A 9 TRP HE3 . 30872 1 92 . 1 . 1 9 9 TRP HZ2 H 1 7.442 0.007 . 1 . . . . A 9 TRP HZ2 . 30872 1 93 . 1 . 1 9 9 TRP HZ3 H 1 7.442 0.010 . 1 . . . . A 9 TRP HZ3 . 30872 1 94 . 1 . 1 9 9 TRP HH2 H 1 7.203 0.008 . 1 . . . . A 9 TRP HH2 . 30872 1 95 . 1 . 1 9 9 TRP CA C 13 59.501 0.000 . 1 . . . . A 9 TRP CA . 30872 1 96 . 1 . 1 9 9 TRP CB C 13 29.005 0.000 . 1 . . . . A 9 TRP CB . 30872 1 97 . 1 . 1 9 9 TRP CD1 C 13 126.977 0.000 . 1 . . . . A 9 TRP CD1 . 30872 1 98 . 1 . 1 9 9 TRP CE3 C 13 121.039 0.000 . 1 . . . . A 9 TRP CE3 . 30872 1 99 . 1 . 1 9 9 TRP CZ2 C 13 114.256 0.000 . 1 . . . . A 9 TRP CZ2 . 30872 1 100 . 1 . 1 9 9 TRP CZ3 C 13 122.962 0.000 . 1 . . . . A 9 TRP CZ3 . 30872 1 101 . 1 . 1 9 9 TRP CH2 C 13 124.835 0.000 . 1 . . . . A 9 TRP CH2 . 30872 1 102 . 1 . 1 9 9 TRP N N 15 126.261 0.000 . 1 . . . . A 9 TRP N . 30872 1 103 . 1 . 1 9 9 TRP NE1 N 15 128.734 0.000 . 1 . . . . A 9 TRP NE1 . 30872 1 104 . 1 . 1 10 10 CYS H H 1 8.504 0.009 . 1 . . . . A 10 CYS H . 30872 1 105 . 1 . 1 10 10 CYS HA H 1 4.205 0.007 . 1 . . . . A 10 CYS HA . 30872 1 106 . 1 . 1 10 10 CYS HB2 H 1 3.212 0.010 . 2 . . . . A 10 CYS HB2 . 30872 1 107 . 1 . 1 10 10 CYS HB3 H 1 2.536 0.011 . 2 . . . . A 10 CYS HB3 . 30872 1 108 . 1 . 1 10 10 CYS CA C 13 54.323 0.000 . 1 . . . . A 10 CYS CA . 30872 1 109 . 1 . 1 10 10 CYS CB C 13 45.802 0.000 . 1 . . . . A 10 CYS CB . 30872 1 110 . 1 . 1 10 10 CYS N N 15 119.689 0.000 . 1 . . . . A 10 CYS N . 30872 1 111 . 1 . 1 11 11 ARG H H 1 6.615 0.001 . 1 . . . . A 11 ARG H . 30872 1 112 . 1 . 1 11 11 ARG HA H 1 3.742 0.002 . 1 . . . . A 11 ARG HA . 30872 1 113 . 1 . 1 11 11 ARG HB2 H 1 1.481 0.005 . 1 . . . . A 11 ARG HB2 . 30872 1 114 . 1 . 1 11 11 ARG HB3 H 1 1.422 0.007 . 1 . . . . A 11 ARG HB3 . 30872 1 115 . 1 . 1 11 11 ARG HG2 H 1 1.464 0.016 . 2 . . . . A 11 ARG HG2 . 30872 1 116 . 1 . 1 11 11 ARG HG3 H 1 1.464 0.016 . 2 . . . . A 11 ARG HG3 . 30872 1 117 . 1 . 1 11 11 ARG HD2 H 1 3.212 0.003 . 2 . . . . A 11 ARG HD2 . 30872 1 118 . 1 . 1 11 11 ARG HD3 H 1 3.212 0.003 . 2 . . . . A 11 ARG HD3 . 30872 1 119 . 1 . 1 11 11 ARG HE H 1 7.261 0.003 . 1 . . . . A 11 ARG HE . 30872 1 120 . 1 . 1 11 11 ARG CA C 13 58.359 0.000 . 1 . . . . A 11 ARG CA . 30872 1 121 . 1 . 1 11 11 ARG CB C 13 30.329 0.000 . 1 . . . . A 11 ARG CB . 30872 1 122 . 1 . 1 11 11 ARG CG C 13 25.628 0.000 . 1 . . . . A 11 ARG CG . 30872 1 123 . 1 . 1 11 11 ARG CD C 13 44.121 0.000 . 1 . . . . A 11 ARG CD . 30872 1 124 . 1 . 1 11 11 ARG N N 15 129.039 0.000 . 1 . . . . A 11 ARG N . 30872 1 125 . 1 . 1 11 11 ARG NE N 15 84.757 0.000 . 1 . . . . A 11 ARG NE . 30872 1 126 . 1 . 1 12 12 GLY H H 1 8.884 0.002 . 1 . . . . A 12 GLY H . 30872 1 127 . 1 . 1 12 12 GLY HA2 H 1 3.688 0.007 . 2 . . . . A 12 GLY HA2 . 30872 1 128 . 1 . 1 12 12 GLY HA3 H 1 3.989 0.009 . 2 . . . . A 12 GLY HA3 . 30872 1 129 . 1 . 1 12 12 GLY CA C 13 45.997 0.000 . 1 . . . . A 12 GLY CA . 30872 1 130 . 1 . 1 12 12 GLY N N 15 116.149 0.000 . 1 . . . . A 12 GLY N . 30872 1 131 . 1 . 1 13 13 GLU H H 1 7.339 0.002 . 1 . . . . A 13 GLU H . 30872 1 132 . 1 . 1 13 13 GLU HA H 1 4.714 0.006 . 1 . . . . A 13 GLU HA . 30872 1 133 . 1 . 1 13 13 GLU HB2 H 1 1.645 0.005 . 1 . . . . A 13 GLU HB2 . 30872 1 134 . 1 . 1 13 13 GLU HB3 H 1 2.479 0.004 . 1 . . . . A 13 GLU HB3 . 30872 1 135 . 1 . 1 13 13 GLU HG2 H 1 1.985 0.008 . 1 . . . . A 13 GLU HG2 . 30872 1 136 . 1 . 1 13 13 GLU HG3 H 1 2.145 0.009 . 1 . . . . A 13 GLU HG3 . 30872 1 137 . 1 . 1 13 13 GLU CB C 13 28.319 0.000 . 1 . . . . A 13 GLU CB . 30872 1 138 . 1 . 1 13 13 GLU CG C 13 32.378 0.000 . 1 . . . . A 13 GLU CG . 30872 1 139 . 1 . 1 13 13 GLU N N 15 118.295 0.000 . 1 . . . . A 13 GLU N . 30872 1 140 . 1 . 1 14 14 PRO HA H 1 4.335 0.001 . 1 . . . . A 14 PRO HA . 30872 1 141 . 1 . 1 14 14 PRO HB2 H 1 2.166 0.006 . 2 . . . . A 14 PRO HB2 . 30872 1 142 . 1 . 1 14 14 PRO HB3 H 1 1.931 0.012 . 2 . . . . A 14 PRO HB3 . 30872 1 143 . 1 . 1 14 14 PRO HG2 H 1 2.027 0.007 . 2 . . . . A 14 PRO HG2 . 30872 1 144 . 1 . 1 14 14 PRO HG3 H 1 1.962 0.012 . 2 . . . . A 14 PRO HG3 . 30872 1 145 . 1 . 1 14 14 PRO HD2 H 1 3.666 0.010 . 1 . . . . A 14 PRO HD2 . 30872 1 146 . 1 . 1 14 14 PRO HD3 H 1 4.044 0.002 . 1 . . . . A 14 PRO HD3 . 30872 1 147 . 1 . 1 14 14 PRO CA C 13 63.964 0.000 . 1 . . . . A 14 PRO CA . 30872 1 148 . 1 . 1 14 14 PRO CB C 13 32.079 0.000 . 1 . . . . A 14 PRO CB . 30872 1 149 . 1 . 1 14 14 PRO CG C 13 27.018 0.000 . 1 . . . . A 14 PRO CG . 30872 1 150 . 1 . 1 14 14 PRO CD C 13 50.624 0.000 . 1 . . . . A 14 PRO CD . 30872 1 151 . 1 . 1 15 15 ASP H H 1 7.409 0.004 . 1 . . . . A 15 ASP H . 30872 1 152 . 1 . 1 15 15 ASP HA H 1 5.007 0.001 . 1 . . . . A 15 ASP HA . 30872 1 153 . 1 . 1 15 15 ASP HB2 H 1 2.130 0.003 . 1 . . . . A 15 ASP HB2 . 30872 1 154 . 1 . 1 15 15 ASP HB3 H 1 2.406 0.008 . 1 . . . . A 15 ASP HB3 . 30872 1 155 . 1 . 1 15 15 ASP CA C 13 51.404 0.000 . 1 . . . . A 15 ASP CA . 30872 1 156 . 1 . 1 15 15 ASP CB C 13 40.599 0.000 . 1 . . . . A 15 ASP CB . 30872 1 157 . 1 . 1 15 15 ASP N N 15 117.119 0.000 . 1 . . . . A 15 ASP N . 30872 1 158 . 1 . 1 16 16 PRO HA H 1 4.649 0.002 . 1 . . . . A 16 PRO HA . 30872 1 159 . 1 . 1 16 16 PRO HB2 H 1 2.326 0.007 . 2 . . . . A 16 PRO HB2 . 30872 1 160 . 1 . 1 16 16 PRO HB3 H 1 2.154 0.010 . 2 . . . . A 16 PRO HB3 . 30872 1 161 . 1 . 1 16 16 PRO HG2 H 1 1.604 0.005 . 2 . . . . A 16 PRO HG2 . 30872 1 162 . 1 . 1 16 16 PRO HG3 H 1 2.015 0.006 . 2 . . . . A 16 PRO HG3 . 30872 1 163 . 1 . 1 16 16 PRO HD2 H 1 3.623 0.002 . 2 . . . . A 16 PRO HD2 . 30872 1 164 . 1 . 1 16 16 PRO HD3 H 1 3.675 0.008 . 2 . . . . A 16 PRO HD3 . 30872 1 165 . 1 . 1 16 16 PRO CA C 13 61.940 0.000 . 1 . . . . A 16 PRO CA . 30872 1 166 . 1 . 1 16 16 PRO CB C 13 33.191 0.000 . 1 . . . . A 16 PRO CB . 30872 1 167 . 1 . 1 16 16 PRO CG C 13 26.591 0.000 . 1 . . . . A 16 PRO CG . 30872 1 168 . 1 . 1 16 16 PRO CD C 13 49.977 0.000 . 1 . . . . A 16 PRO CD . 30872 1 169 . 1 . 1 17 17 CYS H H 1 8.736 0.001 . 1 . . . . A 17 CYS H . 30872 1 170 . 1 . 1 17 17 CYS HA H 1 4.909 0.004 . 1 . . . . A 17 CYS HA . 30872 1 171 . 1 . 1 17 17 CYS HB2 H 1 2.489 0.004 . 1 . . . . A 17 CYS HB2 . 30872 1 172 . 1 . 1 17 17 CYS HB3 H 1 3.004 0.010 . 1 . . . . A 17 CYS HB3 . 30872 1 173 . 1 . 1 17 17 CYS CA C 13 57.126 0.000 . 1 . . . . A 17 CYS CA . 30872 1 174 . 1 . 1 17 17 CYS CB C 13 41.395 0.000 . 1 . . . . A 17 CYS CB . 30872 1 175 . 1 . 1 17 17 CYS N N 15 115.813 0.000 . 1 . . . . A 17 CYS N . 30872 1 176 . 1 . 1 18 18 CYS H H 1 9.074 0.001 . 1 . . . . A 18 CYS H . 30872 1 177 . 1 . 1 18 18 CYS HA H 1 4.448 0.002 . 1 . . . . A 18 CYS HA . 30872 1 178 . 1 . 1 18 18 CYS HB2 H 1 3.426 0.011 . 1 . . . . A 18 CYS HB2 . 30872 1 179 . 1 . 1 18 18 CYS HB3 H 1 2.487 0.002 . 1 . . . . A 18 CYS HB3 . 30872 1 180 . 1 . 1 18 18 CYS CA C 13 53.815 0.000 . 1 . . . . A 18 CYS CA . 30872 1 181 . 1 . 1 18 18 CYS CB C 13 39.933 0.000 . 1 . . . . A 18 CYS CB . 30872 1 182 . 1 . 1 18 18 CYS N N 15 120.219 0.000 . 1 . . . . A 18 CYS N . 30872 1 183 . 1 . 1 19 19 GLU H H 1 8.011 0.001 . 1 . . . . A 19 GLU H . 30872 1 184 . 1 . 1 19 19 GLU HA H 1 3.884 0.007 . 1 . . . . A 19 GLU HA . 30872 1 185 . 1 . 1 19 19 GLU HB2 H 1 1.769 0.006 . 2 . . . . A 19 GLU HB2 . 30872 1 186 . 1 . 1 19 19 GLU HB3 H 1 1.612 0.006 . 2 . . . . A 19 GLU HB3 . 30872 1 187 . 1 . 1 19 19 GLU HG2 H 1 2.019 0.007 . 2 . . . . A 19 GLU HG2 . 30872 1 188 . 1 . 1 19 19 GLU HG3 H 1 1.769 0.006 . 2 . . . . A 19 GLU HG3 . 30872 1 189 . 1 . 1 19 19 GLU CA C 13 57.799 0.000 . 1 . . . . A 19 GLU CA . 30872 1 190 . 1 . 1 19 19 GLU CB C 13 28.900 0.000 . 1 . . . . A 19 GLU CB . 30872 1 191 . 1 . 1 19 19 GLU CG C 13 33.962 0.000 . 1 . . . . A 19 GLU CG . 30872 1 192 . 1 . 1 19 19 GLU N N 15 117.425 0.000 . 1 . . . . A 19 GLU N . 30872 1 193 . 1 . 1 20 20 HIS H H 1 8.627 0.001 . 1 . . . . A 20 HIS H . 30872 1 194 . 1 . 1 20 20 HIS HA H 1 4.202 0.003 . 1 . . . . A 20 HIS HA . 30872 1 195 . 1 . 1 20 20 HIS HB2 H 1 3.832 0.002 . 1 . . . . A 20 HIS HB2 . 30872 1 196 . 1 . 1 20 20 HIS HB3 H 1 3.245 0.011 . 1 . . . . A 20 HIS HB3 . 30872 1 197 . 1 . 1 20 20 HIS HD2 H 1 7.185 0.004 . 1 . . . . A 20 HIS HD2 . 30872 1 198 . 1 . 1 20 20 HIS HE1 H 1 8.543 0.001 . 1 . . . . A 20 HIS HE1 . 30872 1 199 . 1 . 1 20 20 HIS CA C 13 57.440 0.000 . 1 . . . . A 20 HIS CA . 30872 1 200 . 1 . 1 20 20 HIS CB C 13 26.302 0.000 . 1 . . . . A 20 HIS CB . 30872 1 201 . 1 . 1 20 20 HIS CD2 C 13 119.819 0.000 . 1 . . . . A 20 HIS CD2 . 30872 1 202 . 1 . 1 20 20 HIS CE1 C 13 136.573 0.000 . 1 . . . . A 20 HIS CE1 . 30872 1 203 . 1 . 1 20 20 HIS N N 15 112.356 0.000 . 1 . . . . A 20 HIS N . 30872 1 204 . 1 . 1 21 21 LEU H H 1 7.738 0.001 . 1 . . . . A 21 LEU H . 30872 1 205 . 1 . 1 21 21 LEU HA H 1 5.091 0.007 . 1 . . . . A 21 LEU HA . 30872 1 206 . 1 . 1 21 21 LEU HB2 H 1 2.059 0.001 . 1 . . . . A 21 LEU HB2 . 30872 1 207 . 1 . 1 21 21 LEU HB3 H 1 0.934 0.003 . 1 . . . . A 21 LEU HB3 . 30872 1 208 . 1 . 1 21 21 LEU HG H 1 1.095 0.003 . 1 . . . . A 21 LEU HG . 30872 1 209 . 1 . 1 21 21 LEU HD11 H 1 0.464 0.002 . 1 . . . . A 21 LEU HD11 . 30872 1 210 . 1 . 1 21 21 LEU HD12 H 1 0.464 0.002 . 1 . . . . A 21 LEU HD12 . 30872 1 211 . 1 . 1 21 21 LEU HD13 H 1 0.464 0.002 . 1 . . . . A 21 LEU HD13 . 30872 1 212 . 1 . 1 21 21 LEU HD21 H 1 -0.441 0.001 . 1 . . . . A 21 LEU HD21 . 30872 1 213 . 1 . 1 21 21 LEU HD22 H 1 -0.441 0.001 . 1 . . . . A 21 LEU HD22 . 30872 1 214 . 1 . 1 21 21 LEU HD23 H 1 -0.441 0.001 . 1 . . . . A 21 LEU HD23 . 30872 1 215 . 1 . 1 21 21 LEU CA C 13 53.621 0.000 . 1 . . . . A 21 LEU CA . 30872 1 216 . 1 . 1 21 21 LEU CB C 13 45.836 0.000 . 1 . . . . A 21 LEU CB . 30872 1 217 . 1 . 1 21 21 LEU CG C 13 26.322 0.000 . 1 . . . . A 21 LEU CG . 30872 1 218 . 1 . 1 21 21 LEU CD1 C 13 27.068 0.000 . 1 . . . . A 21 LEU CD1 . 30872 1 219 . 1 . 1 21 21 LEU CD2 C 13 24.665 0.000 . 1 . . . . A 21 LEU CD2 . 30872 1 220 . 1 . 1 21 21 LEU N N 15 117.948 0.000 . 1 . . . . A 21 LEU N . 30872 1 221 . 1 . 1 22 22 SER H H 1 9.268 0.001 . 1 . . . . A 22 SER H . 30872 1 222 . 1 . 1 22 22 SER HA H 1 4.561 0.003 . 1 . . . . A 22 SER HA . 30872 1 223 . 1 . 1 22 22 SER HB2 H 1 3.574 0.003 . 2 . . . . A 22 SER HB2 . 30872 1 224 . 1 . 1 22 22 SER HB3 H 1 3.574 0.003 . 2 . . . . A 22 SER HB3 . 30872 1 225 . 1 . 1 22 22 SER CA C 13 56.556 0.000 . 1 . . . . A 22 SER CA . 30872 1 226 . 1 . 1 22 22 SER CB C 13 65.996 0.000 . 1 . . . . A 22 SER CB . 30872 1 227 . 1 . 1 22 22 SER N N 15 114.513 0.000 . 1 . . . . A 22 SER N . 30872 1 228 . 1 . 1 23 23 CYS H H 1 8.984 0.007 . 1 . . . . A 23 CYS H . 30872 1 229 . 1 . 1 23 23 CYS HA H 1 4.440 0.003 . 1 . . . . A 23 CYS HA . 30872 1 230 . 1 . 1 23 23 CYS HB2 H 1 2.849 0.004 . 2 . . . . A 23 CYS HB2 . 30872 1 231 . 1 . 1 23 23 CYS HB3 H 1 2.730 0.001 . 2 . . . . A 23 CYS HB3 . 30872 1 232 . 1 . 1 23 23 CYS CA C 13 55.598 0.000 . 1 . . . . A 23 CYS CA . 30872 1 233 . 1 . 1 23 23 CYS CB C 13 38.941 0.000 . 1 . . . . A 23 CYS CB . 30872 1 234 . 1 . 1 23 23 CYS N N 15 123.285 0.000 . 1 . . . . A 23 CYS N . 30872 1 235 . 1 . 1 24 24 SER H H 1 7.967 0.003 . 1 . . . . A 24 SER H . 30872 1 236 . 1 . 1 24 24 SER HA H 1 4.197 0.004 . 1 . . . . A 24 SER HA . 30872 1 237 . 1 . 1 24 24 SER HB2 H 1 4.071 0.004 . 1 . . . . A 24 SER HB2 . 30872 1 238 . 1 . 1 24 24 SER HB3 H 1 3.598 0.007 . 1 . . . . A 24 SER HB3 . 30872 1 239 . 1 . 1 24 24 SER CA C 13 57.933 0.000 . 1 . . . . A 24 SER CA . 30872 1 240 . 1 . 1 24 24 SER CB C 13 63.244 0.000 . 1 . . . . A 24 SER CB . 30872 1 241 . 1 . 1 24 24 SER N N 15 124.556 0.000 . 1 . . . . A 24 SER N . 30872 1 242 . 1 . 1 25 25 ARG H H 1 9.177 0.002 . 1 . . . . A 25 ARG H . 30872 1 243 . 1 . 1 25 25 ARG HA H 1 3.835 0.003 . 1 . . . . A 25 ARG HA . 30872 1 244 . 1 . 1 25 25 ARG HB2 H 1 1.706 0.007 . 2 . . . . A 25 ARG HB2 . 30872 1 245 . 1 . 1 25 25 ARG HB3 H 1 1.706 0.007 . 2 . . . . A 25 ARG HB3 . 30872 1 246 . 1 . 1 25 25 ARG HG2 H 1 1.487 0.007 . 2 . . . . A 25 ARG HG2 . 30872 1 247 . 1 . 1 25 25 ARG HG3 H 1 1.598 0.002 . 2 . . . . A 25 ARG HG3 . 30872 1 248 . 1 . 1 25 25 ARG HD2 H 1 3.081 0.010 . 2 . . . . A 25 ARG HD2 . 30872 1 249 . 1 . 1 25 25 ARG HD3 H 1 3.081 0.010 . 2 . . . . A 25 ARG HD3 . 30872 1 250 . 1 . 1 25 25 ARG HE H 1 7.100 0.007 . 1 . . . . A 25 ARG HE . 30872 1 251 . 1 . 1 25 25 ARG CA C 13 58.971 0.000 . 1 . . . . A 25 ARG CA . 30872 1 252 . 1 . 1 25 25 ARG CB C 13 29.602 0.000 . 1 . . . . A 25 ARG CB . 30872 1 253 . 1 . 1 25 25 ARG CG C 13 27.453 0.000 . 1 . . . . A 25 ARG CG . 30872 1 254 . 1 . 1 25 25 ARG CD C 13 43.025 0.000 . 1 . . . . A 25 ARG CD . 30872 1 255 . 1 . 1 25 25 ARG N N 15 134.507 0.000 . 1 . . . . A 25 ARG N . 30872 1 256 . 1 . 1 25 25 ARG NE N 15 84.361 0.000 . 1 . . . . A 25 ARG NE . 30872 1 257 . 1 . 1 26 26 LYS H H 1 7.812 0.003 . 1 . . . . A 26 LYS H . 30872 1 258 . 1 . 1 26 26 LYS HA H 1 3.774 0.001 . 1 . . . . A 26 LYS HA . 30872 1 259 . 1 . 1 26 26 LYS HB2 H 1 0.909 0.007 . 2 . . . . A 26 LYS HB2 . 30872 1 260 . 1 . 1 26 26 LYS HB3 H 1 1.324 0.003 . 2 . . . . A 26 LYS HB3 . 30872 1 261 . 1 . 1 26 26 LYS HG2 H 1 0.663 0.002 . 2 . . . . A 26 LYS HG2 . 30872 1 262 . 1 . 1 26 26 LYS HG3 H 1 0.852 0.008 . 2 . . . . A 26 LYS HG3 . 30872 1 263 . 1 . 1 26 26 LYS HD2 H 1 1.357 0.000 . 2 . . . . A 26 LYS HD2 . 30872 1 264 . 1 . 1 26 26 LYS HD3 H 1 1.332 0.012 . 2 . . . . A 26 LYS HD3 . 30872 1 265 . 1 . 1 26 26 LYS HE2 H 1 2.744 0.012 . 2 . . . . A 26 LYS HE2 . 30872 1 266 . 1 . 1 26 26 LYS HE3 H 1 2.744 0.012 . 2 . . . . A 26 LYS HE3 . 30872 1 267 . 1 . 1 26 26 LYS CA C 13 58.057 0.000 . 1 . . . . A 26 LYS CA . 30872 1 268 . 1 . 1 26 26 LYS CB C 13 33.037 0.000 . 1 . . . . A 26 LYS CB . 30872 1 269 . 1 . 1 26 26 LYS CG C 13 24.506 0.000 . 1 . . . . A 26 LYS CG . 30872 1 270 . 1 . 1 26 26 LYS CD C 13 28.701 0.000 . 1 . . . . A 26 LYS CD . 30872 1 271 . 1 . 1 26 26 LYS CE C 13 41.806 0.000 . 1 . . . . A 26 LYS CE . 30872 1 272 . 1 . 1 26 26 LYS N N 15 117.170 0.000 . 1 . . . . A 26 LYS N . 30872 1 273 . 1 . 1 27 27 HIS H H 1 7.441 0.008 . 1 . . . . A 27 HIS H . 30872 1 274 . 1 . 1 27 27 HIS HA H 1 4.120 0.013 . 1 . . . . A 27 HIS HA . 30872 1 275 . 1 . 1 27 27 HIS HB2 H 1 1.132 0.007 . 2 . . . . A 27 HIS HB2 . 30872 1 276 . 1 . 1 27 27 HIS HB3 H 1 0.371 0.004 . 2 . . . . A 27 HIS HB3 . 30872 1 277 . 1 . 1 27 27 HIS HD2 H 1 6.862 0.002 . 1 . . . . A 27 HIS HD2 . 30872 1 278 . 1 . 1 27 27 HIS HE1 H 1 8.618 0.004 . 1 . . . . A 27 HIS HE1 . 30872 1 279 . 1 . 1 27 27 HIS CA C 13 55.498 0.000 . 1 . . . . A 27 HIS CA . 30872 1 280 . 1 . 1 27 27 HIS CB C 13 27.766 0.000 . 1 . . . . A 27 HIS CB . 30872 1 281 . 1 . 1 27 27 HIS CD2 C 13 120.253 0.000 . 1 . . . . A 27 HIS CD2 . 30872 1 282 . 1 . 1 27 27 HIS CE1 C 13 137.370 0.000 . 1 . . . . A 27 HIS CE1 . 30872 1 283 . 1 . 1 27 27 HIS N N 15 110.834 0.000 . 1 . . . . A 27 HIS N . 30872 1 284 . 1 . 1 28 28 GLY H H 1 7.651 0.003 . 1 . . . . A 28 GLY H . 30872 1 285 . 1 . 1 28 28 GLY HA2 H 1 3.056 0.009 . 1 . . . . A 28 GLY HA2 . 30872 1 286 . 1 . 1 28 28 GLY HA3 H 1 3.271 0.007 . 1 . . . . A 28 GLY HA3 . 30872 1 287 . 1 . 1 28 28 GLY CA C 13 45.323 0.000 . 1 . . . . A 28 GLY CA . 30872 1 288 . 1 . 1 28 28 GLY N N 15 103.416 0.000 . 1 . . . . A 28 GLY N . 30872 1 289 . 1 . 1 29 29 TRP H H 1 5.984 0.003 . 1 . . . . A 29 TRP H . 30872 1 290 . 1 . 1 29 29 TRP HA H 1 5.361 0.003 . 1 . . . . A 29 TRP HA . 30872 1 291 . 1 . 1 29 29 TRP HB2 H 1 2.518 0.009 . 1 . . . . A 29 TRP HB2 . 30872 1 292 . 1 . 1 29 29 TRP HB3 H 1 2.768 0.007 . 1 . . . . A 29 TRP HB3 . 30872 1 293 . 1 . 1 29 29 TRP HD1 H 1 6.711 0.003 . 1 . . . . A 29 TRP HD1 . 30872 1 294 . 1 . 1 29 29 TRP HE1 H 1 10.172 0.002 . 1 . . . . A 29 TRP HE1 . 30872 1 295 . 1 . 1 29 29 TRP HE3 H 1 7.457 0.009 . 1 . . . . A 29 TRP HE3 . 30872 1 296 . 1 . 1 29 29 TRP HZ2 H 1 6.719 0.006 . 1 . . . . A 29 TRP HZ2 . 30872 1 297 . 1 . 1 29 29 TRP HZ3 H 1 7.225 0.005 . 1 . . . . A 29 TRP HZ3 . 30872 1 298 . 1 . 1 29 29 TRP HH2 H 1 6.987 0.004 . 1 . . . . A 29 TRP HH2 . 30872 1 299 . 1 . 1 29 29 TRP CA C 13 54.135 0.000 . 1 . . . . A 29 TRP CA . 30872 1 300 . 1 . 1 29 29 TRP CB C 13 31.404 0.000 . 1 . . . . A 29 TRP CB . 30872 1 301 . 1 . 1 29 29 TRP CD1 C 13 127.014 0.000 . 1 . . . . A 29 TRP CD1 . 30872 1 302 . 1 . 1 29 29 TRP CE3 C 13 121.248 0.000 . 1 . . . . A 29 TRP CE3 . 30872 1 303 . 1 . 1 29 29 TRP CZ2 C 13 113.659 0.000 . 1 . . . . A 29 TRP CZ2 . 30872 1 304 . 1 . 1 29 29 TRP CZ3 C 13 122.041 0.000 . 1 . . . . A 29 TRP CZ3 . 30872 1 305 . 1 . 1 29 29 TRP CH2 C 13 124.223 0.000 . 1 . . . . A 29 TRP CH2 . 30872 1 306 . 1 . 1 29 29 TRP N N 15 110.809 0.000 . 1 . . . . A 29 TRP N . 30872 1 307 . 1 . 1 29 29 TRP NE1 N 15 131.104 0.000 . 1 . . . . A 29 TRP NE1 . 30872 1 308 . 1 . 1 30 30 CYS H H 1 8.545 0.005 . 1 . . . . A 30 CYS H . 30872 1 309 . 1 . 1 30 30 CYS HA H 1 4.891 0.005 . 1 . . . . A 30 CYS HA . 30872 1 310 . 1 . 1 30 30 CYS HB2 H 1 3.133 0.006 . 1 . . . . A 30 CYS HB2 . 30872 1 311 . 1 . 1 30 30 CYS HB3 H 1 2.621 0.006 . 1 . . . . A 30 CYS HB3 . 30872 1 312 . 1 . 1 30 30 CYS CA C 13 56.065 0.000 . 1 . . . . A 30 CYS CA . 30872 1 313 . 1 . 1 30 30 CYS CB C 13 41.770 0.000 . 1 . . . . A 30 CYS CB . 30872 1 314 . 1 . 1 30 30 CYS N N 15 119.264 0.000 . 1 . . . . A 30 CYS N . 30872 1 315 . 1 . 1 31 31 VAL H H 1 9.378 0.002 . 1 . . . . A 31 VAL H . 30872 1 316 . 1 . 1 31 31 VAL HA H 1 4.835 0.005 . 1 . . . . A 31 VAL HA . 30872 1 317 . 1 . 1 31 31 VAL HB H 1 2.484 0.006 . 1 . . . . A 31 VAL HB . 30872 1 318 . 1 . 1 31 31 VAL HG11 H 1 1.172 0.004 . 1 . . . . A 31 VAL HG11 . 30872 1 319 . 1 . 1 31 31 VAL HG12 H 1 1.172 0.004 . 1 . . . . A 31 VAL HG12 . 30872 1 320 . 1 . 1 31 31 VAL HG13 H 1 1.172 0.004 . 1 . . . . A 31 VAL HG13 . 30872 1 321 . 1 . 1 31 31 VAL HG21 H 1 0.848 0.005 . 1 . . . . A 31 VAL HG21 . 30872 1 322 . 1 . 1 31 31 VAL HG22 H 1 0.848 0.005 . 1 . . . . A 31 VAL HG22 . 30872 1 323 . 1 . 1 31 31 VAL HG23 H 1 0.848 0.005 . 1 . . . . A 31 VAL HG23 . 30872 1 324 . 1 . 1 31 31 VAL CA C 13 59.338 0.000 . 1 . . . . A 31 VAL CA . 30872 1 325 . 1 . 1 31 31 VAL CB C 13 35.256 0.000 . 1 . . . . A 31 VAL CB . 30872 1 326 . 1 . 1 31 31 VAL CG1 C 13 22.859 0.000 . 1 . . . . A 31 VAL CG1 . 30872 1 327 . 1 . 1 31 31 VAL CG2 C 13 17.924 0.000 . 1 . . . . A 31 VAL CG2 . 30872 1 328 . 1 . 1 31 31 VAL N N 15 116.891 0.000 . 1 . . . . A 31 VAL N . 30872 1 329 . 1 . 1 32 32 TRP H H 1 7.536 0.007 . 1 . . . . A 32 TRP H . 30872 1 330 . 1 . 1 32 32 TRP HA H 1 4.599 0.001 . 1 . . . . A 32 TRP HA . 30872 1 331 . 1 . 1 32 32 TRP HB2 H 1 2.621 0.004 . 2 . . . . A 32 TRP HB2 . 30872 1 332 . 1 . 1 32 32 TRP HB3 H 1 2.621 0.004 . 2 . . . . A 32 TRP HB3 . 30872 1 333 . 1 . 1 32 32 TRP HD1 H 1 6.755 0.007 . 1 . . . . A 32 TRP HD1 . 30872 1 334 . 1 . 1 32 32 TRP HE1 H 1 8.304 0.003 . 1 . . . . A 32 TRP HE1 . 30872 1 335 . 1 . 1 32 32 TRP HE3 H 1 7.500 0.005 . 1 . . . . A 32 TRP HE3 . 30872 1 336 . 1 . 1 32 32 TRP HZ2 H 1 7.111 0.002 . 1 . . . . A 32 TRP HZ2 . 30872 1 337 . 1 . 1 32 32 TRP HZ3 H 1 6.982 0.006 . 1 . . . . A 32 TRP HZ3 . 30872 1 338 . 1 . 1 32 32 TRP HH2 H 1 7.114 0.003 . 1 . . . . A 32 TRP HH2 . 30872 1 339 . 1 . 1 32 32 TRP CA C 13 58.116 0.000 . 1 . . . . A 32 TRP CA . 30872 1 340 . 1 . 1 32 32 TRP CB C 13 29.598 0.000 . 1 . . . . A 32 TRP CB . 30872 1 341 . 1 . 1 32 32 TRP CD1 C 13 127.930 0.000 . 1 . . . . A 32 TRP CD1 . 30872 1 342 . 1 . 1 32 32 TRP CE3 C 13 122.147 0.000 . 1 . . . . A 32 TRP CE3 . 30872 1 343 . 1 . 1 32 32 TRP CZ2 C 13 114.029 0.000 . 1 . . . . A 32 TRP CZ2 . 30872 1 344 . 1 . 1 32 32 TRP CZ3 C 13 121.315 0.000 . 1 . . . . A 32 TRP CZ3 . 30872 1 345 . 1 . 1 32 32 TRP CH2 C 13 124.361 0.000 . 1 . . . . A 32 TRP CH2 . 30872 1 346 . 1 . 1 32 32 TRP N N 15 121.248 0.000 . 1 . . . . A 32 TRP N . 30872 1 347 . 1 . 1 32 32 TRP NE1 N 15 127.451 0.000 . 1 . . . . A 32 TRP NE1 . 30872 1 348 . 1 . 1 33 33 ASP H H 1 8.892 0.002 . 1 . . . . A 33 ASP H . 30872 1 349 . 1 . 1 33 33 ASP HA H 1 4.497 0.000 . 1 . . . . A 33 ASP HA . 30872 1 350 . 1 . 1 33 33 ASP HB2 H 1 2.546 0.015 . 2 . . . . A 33 ASP HB2 . 30872 1 351 . 1 . 1 33 33 ASP HB3 H 1 2.546 0.015 . 2 . . . . A 33 ASP HB3 . 30872 1 352 . 1 . 1 33 33 ASP CA C 13 54.463 0.000 . 1 . . . . A 33 ASP CA . 30872 1 353 . 1 . 1 33 33 ASP CB C 13 38.930 0.000 . 1 . . . . A 33 ASP CB . 30872 1 354 . 1 . 1 33 33 ASP N N 15 123.261 0.000 . 1 . . . . A 33 ASP N . 30872 1 355 . 1 . 1 34 34 TRP H H 1 7.971 0.001 . 1 . . . . A 34 TRP H . 30872 1 356 . 1 . 1 34 34 TRP HA H 1 4.708 0.000 . 1 . . . . A 34 TRP HA . 30872 1 357 . 1 . 1 34 34 TRP HB2 H 1 3.236 0.009 . 1 . . . . A 34 TRP HB2 . 30872 1 358 . 1 . 1 34 34 TRP HB3 H 1 3.327 0.004 . 1 . . . . A 34 TRP HB3 . 30872 1 359 . 1 . 1 34 34 TRP HD1 H 1 7.165 0.006 . 1 . . . . A 34 TRP HD1 . 30872 1 360 . 1 . 1 34 34 TRP HE1 H 1 9.772 0.004 . 1 . . . . A 34 TRP HE1 . 30872 1 361 . 1 . 1 34 34 TRP HE3 H 1 7.531 0.003 . 1 . . . . A 34 TRP HE3 . 30872 1 362 . 1 . 1 34 34 TRP HZ2 H 1 6.889 0.000 . 1 . . . . A 34 TRP HZ2 . 30872 1 363 . 1 . 1 34 34 TRP HZ3 H 1 6.813 0.001 . 1 . . . . A 34 TRP HZ3 . 30872 1 364 . 1 . 1 34 34 TRP HH2 H 1 6.753 0.002 . 1 . . . . A 34 TRP HH2 . 30872 1 365 . 1 . 1 34 34 TRP CB C 13 28.786 0.000 . 1 . . . . A 34 TRP CB . 30872 1 366 . 1 . 1 34 34 TRP CD1 C 13 127.117 0.000 . 1 . . . . A 34 TRP CD1 . 30872 1 367 . 1 . 1 34 34 TRP CE3 C 13 120.406 0.000 . 1 . . . . A 34 TRP CE3 . 30872 1 368 . 1 . 1 34 34 TRP CZ2 C 13 114.631 0.000 . 1 . . . . A 34 TRP CZ2 . 30872 1 369 . 1 . 1 34 34 TRP CZ3 C 13 121.907 0.000 . 1 . . . . A 34 TRP CZ3 . 30872 1 370 . 1 . 1 34 34 TRP CH2 C 13 124.644 0.000 . 1 . . . . A 34 TRP CH2 . 30872 1 371 . 1 . 1 34 34 TRP N N 15 120.413 0.000 . 1 . . . . A 34 TRP N . 30872 1 372 . 1 . 1 34 34 TRP NE1 N 15 129.547 0.000 . 1 . . . . A 34 TRP NE1 . 30872 1 373 . 1 . 1 35 35 THR H H 1 7.975 0.005 . 1 . . . . A 35 THR H . 30872 1 374 . 1 . 1 35 35 THR HA H 1 4.233 0.012 . 1 . . . . A 35 THR HA . 30872 1 375 . 1 . 1 35 35 THR HB H 1 4.149 0.002 . 1 . . . . A 35 THR HB . 30872 1 376 . 1 . 1 35 35 THR HG21 H 1 0.979 0.003 . 1 . . . . A 35 THR HG21 . 30872 1 377 . 1 . 1 35 35 THR HG22 H 1 0.979 0.003 . 1 . . . . A 35 THR HG22 . 30872 1 378 . 1 . 1 35 35 THR HG23 H 1 0.979 0.003 . 1 . . . . A 35 THR HG23 . 30872 1 379 . 1 . 1 35 35 THR CA C 13 62.555 0.000 . 1 . . . . A 35 THR CA . 30872 1 380 . 1 . 1 35 35 THR CB C 13 69.860 0.000 . 1 . . . . A 35 THR CB . 30872 1 381 . 1 . 1 35 35 THR CG2 C 13 21.505 0.000 . 1 . . . . A 35 THR CG2 . 30872 1 382 . 1 . 1 35 35 THR N N 15 114.539 0.000 . 1 . . . . A 35 THR N . 30872 1 383 . 1 . 1 36 36 VAL H H 1 7.647 0.002 . 1 . . . . A 36 VAL H . 30872 1 384 . 1 . 1 36 36 VAL HA H 1 3.966 0.009 . 1 . . . . A 36 VAL HA . 30872 1 385 . 1 . 1 36 36 VAL HB H 1 1.966 0.007 . 1 . . . . A 36 VAL HB . 30872 1 386 . 1 . 1 36 36 VAL HG11 H 1 0.827 0.002 . 2 . . . . A 36 VAL HG11 . 30872 1 387 . 1 . 1 36 36 VAL HG12 H 1 0.827 0.002 . 2 . . . . A 36 VAL HG12 . 30872 1 388 . 1 . 1 36 36 VAL HG13 H 1 0.827 0.002 . 2 . . . . A 36 VAL HG13 . 30872 1 389 . 1 . 1 36 36 VAL HG21 H 1 0.827 0.002 . 2 . . . . A 36 VAL HG21 . 30872 1 390 . 1 . 1 36 36 VAL HG22 H 1 0.827 0.002 . 2 . . . . A 36 VAL HG22 . 30872 1 391 . 1 . 1 36 36 VAL HG23 H 1 0.827 0.002 . 2 . . . . A 36 VAL HG23 . 30872 1 392 . 1 . 1 36 36 VAL CA C 13 62.264 0.000 . 1 . . . . A 36 VAL CA . 30872 1 393 . 1 . 1 36 36 VAL CB C 13 32.409 0.000 . 1 . . . . A 36 VAL CB . 30872 1 394 . 1 . 1 36 36 VAL CG1 C 13 21.081 0.000 . 1 . . . . A 36 VAL CG1 . 30872 1 395 . 1 . 1 36 36 VAL CG2 C 13 20.415 0.000 . 1 . . . . A 36 VAL CG2 . 30872 1 396 . 1 . 1 36 36 VAL N N 15 122.048 0.000 . 1 . . . . A 36 VAL N . 30872 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 30872 _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 3 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #FORMAT xeasy2D #INAME 1 H1 #INAME 2 H2 #SPECTRUM NOESY H1 H2 1 3.024 10.171 1 T 2.912e+04 0.00e+00 a 0 0 0 0 2 2.499 10.172 1 T 1.896e+04 0.00e+00 a 0 0 0 0 3 1.174 10.171 1 T 3.257e+05 0.00e+00 a 0 0 0 0 4 0.850 10.172 1 T 1.758e+04 0.00e+00 a 0 0 0 0 5 0.373 10.171 1 T 2.174e+04 0.00e+00 a 0 0 0 0 6 0.151 10.171 1 T 1.698e+04 0.00e+00 a 0 0 0 0 7 -0.345 10.171 1 T 2.131e+05 0.00e+00 a 0 0 0 0 8 6.988 10.172 1 T 1.480e+04 0.00e+00 a 0 0 0 0 9 6.864 10.172 1 T 3.109e+04 0.00e+00 a 0 0 0 0 10 6.713 10.171 1 T 6.474e+05 0.00e+00 a 0 0 0 0 11 0.981 9.773 1 T 3.548e+04 0.00e+00 a 0 0 0 0 12 2.623 9.773 1 T 5.898e+04 0.00e+00 a 0 0 0 0 13 6.889 9.773 1 T 1.276e+05 0.00e+00 a 0 0 0 0 14 7.163 9.773 1 T 3.816e+05 0.00e+00 a 0 0 0 0 15 7.493 9.773 1 T 2.931e+04 0.00e+00 a 0 0 0 0 16 6.616 9.755 1 T 4.322e+04 0.00e+00 a 0 0 0 0 17 7.099 9.756 1 T 4.444e+05 0.00e+00 a 0 0 0 0 18 7.441 9.756 1 T 2.000e+05 0.00e+00 a 0 0 0 0 19 3.219 9.759 1 T 3.968e+04 0.00e+00 a 0 0 0 0 20 3.090 9.756 1 T 1.481e+04 0.00e+00 a 0 0 0 0 21 3.740 9.756 1 T 1.405e+04 0.00e+00 a 0 0 0 0 22 2.145 9.757 1 T 2.135e+04 0.00e+00 a 0 0 0 0 23 1.981 9.756 1 T 3.476e+04 0.00e+00 a 0 0 0 0 24 1.489 9.756 1 T 1.602e+05 0.00e+00 a 0 0 0 0 25 1.430 9.755 1 T 7.081e+04 0.00e+00 a 0 0 0 0 26 0.851 9.377 1 T 3.666e+05 0.00e+00 a 0 0 0 0 27 -0.441 9.377 1 T 4.615e+04 0.00e+00 a 0 0 0 0 28 0.927 9.376 1 T 4.909e+04 0.00e+00 a 0 0 0 0 29 1.175 9.377 1 T 9.846e+04 0.00e+00 a 0 0 0 0 30 2.059 9.378 1 T 1.772e+04 0.00e+00 a 0 0 0 0 31 3.580 9.376 1 T 3.454e+04 0.00e+00 a 0 0 0 0 32 3.135 9.378 1 T 4.174e+04 0.00e+00 a 0 0 0 0 33 3.008 9.376 1 T 1.496e+04 0.00e+00 a 0 0 0 0 34 2.625 9.377 1 T 8.801e+04 0.00e+00 a 0 0 0 0 35 2.485 9.377 1 T 5.115e+04 0.00e+00 a 0 0 0 0 36 5.090 9.377 1 T 2.599e+04 0.00e+00 a 0 0 0 0 37 4.890 9.377 1 T 6.188e+05 0.00e+00 a 0 0 0 0 38 4.440 9.377 1 T 7.336e+04 0.00e+00 a 0 0 0 0 39 8.546 9.376 1 T 2.997e+04 0.00e+00 a 0 0 0 0 40 7.967 9.377 1 T 4.575e+04 0.00e+00 a 0 0 0 0 41 7.542 9.377 1 T 1.886e+04 0.00e+00 a 0 0 0 0 42 6.713 9.375 1 T 1.574e+04 0.00e+00 a 0 0 0 0 43 1.094 9.267 1 T 3.120e+04 0.00e+00 a 0 0 0 0 44 0.935 9.267 1 T 1.754e+05 0.00e+00 a 0 0 0 0 45 0.851 9.267 1 T 8.937e+04 0.00e+00 a 0 0 0 0 46 0.464 9.268 1 T 2.465e+04 0.00e+00 a 0 0 0 0 49 2.060 9.267 1 T 8.067e+04 0.00e+00 a 0 0 0 0 50 3.009 9.266 1 T 3.213e+04 0.00e+00 a 0 0 0 0 51 3.573 9.267 1 T 1.903e+05 0.00e+00 a 0 0 0 0 52 4.564 9.267 1 T 1.418e+05 0.00e+00 a 0 0 0 0 53 5.090 9.267 1 T 4.623e+05 0.00e+00 a 0 0 0 0 54 4.891 9.266 1 T 3.501e+04 0.00e+00 a 0 0 0 0 55 7.736 9.267 1 T 2.724e+04 0.00e+00 a 0 0 0 0 56 8.891 9.267 1 T 3.074e+04 0.00e+00 a 0 0 0 0 57 7.812 9.177 1 T 1.873e+05 0.00e+00 a 0 0 0 0 58 7.967 9.175 1 T 2.411e+04 0.00e+00 a 0 0 0 0 59 4.195 9.176 1 T 5.866e+05 0.00e+00 a 0 0 0 0 60 4.066 9.176 1 T 3.441e+04 0.00e+00 a 0 0 0 0 61 3.835 9.176 1 T 1.757e+05 0.00e+00 a 0 0 0 0 62 3.604 9.176 1 T 2.006e+04 0.00e+00 a 0 0 0 0 63 3.079 9.175 1 T 1.718e+04 0.00e+00 a 0 0 0 0 64 1.710 9.176 1 T 3.363e+05 0.00e+00 a 0 0 0 0 65 1.600 9.176 1 T 7.452e+04 0.00e+00 a 0 0 0 0 66 1.492 9.176 1 T 3.343e+04 0.00e+00 a 0 0 0 0 67 0.847 9.175 1 T 2.028e+04 0.00e+00 a 0 0 0 0 68 8.733 9.074 1 T 1.362e+05 0.00e+00 a 0 0 0 0 69 8.012 9.074 1 T 3.268e+04 0.00e+00 a 0 0 0 0 70 4.911 9.074 1 T 5.401e+05 0.00e+00 a 0 0 0 0 71 4.448 9.074 1 T 1.835e+05 0.00e+00 a 0 0 0 0 72 2.488 9.074 1 T 3.440e+05 0.00e+00 a 0 0 0 0 73 3.904 9.074 1 T 5.012e+04 0.00e+00 a 0 0 0 0 74 3.428 9.074 1 T 1.387e+05 0.00e+00 a 0 0 0 0 75 3.002 9.074 1 T 2.008e+05 0.00e+00 a 0 0 0 0 76 2.796 9.074 1 T 1.149e+05 0.00e+00 a 0 0 0 0 77 2.621 9.074 1 T 1.616e+04 0.00e+00 a 0 0 0 0 78 2.937 9.073 1 T 6.078e+04 0.00e+00 a 0 0 0 0 79 2.059 9.074 1 T 5.723e+04 0.00e+00 a 0 0 0 0 80 0.934 9.073 1 T 3.025e+04 0.00e+00 a 0 0 0 0 81 0.466 9.074 1 T 2.347e+05 0.00e+00 a 0 0 0 0 82 -0.440 9.267 1 T 7.667e+04 0.00e+00 a 0 0 0 0 83 1.482 9.006 1 T 3.090e+04 0.00e+00 a 0 0 0 0 85 2.852 8.981 1 T 3.302e+05 0.00e+00 a 0 0 0 0 86 2.728 8.982 1 T 2.880e+05 0.00e+00 a 0 0 0 0 87 2.624 9.007 1 T 4.308e+04 0.00e+00 a 0 0 0 0 91 3.133 9.006 1 T 1.141e+05 0.00e+00 a 0 0 0 0 92 3.023 9.004 1 T 7.852e+04 0.00e+00 a 0 0 0 0 93 3.413 9.006 1 T 4.199e+05 0.00e+00 a 0 0 0 0 95 4.011 9.007 1 T 2.288e+05 0.00e+00 a 0 0 0 0 96 4.558 8.981 1 T 5.390e+05 0.00e+00 a 0 0 0 0 97 4.438 8.983 1 T 1.266e+05 0.00e+00 a 0 0 0 0 98 4.895 8.984 1 T 1.628e+04 0.00e+00 a 0 0 0 0 101 7.970 8.981 1 T 2.808e+04 0.00e+00 a 0 0 0 0 103 9.270 8.891 1 T 4.590e+04 0.00e+00 a 0 0 0 0 104 7.507 8.892 1 T 1.011e+05 0.00e+00 a 0 0 0 0 105 7.971 8.892 1 T 9.804e+04 0.00e+00 a 0 0 0 0 106 7.340 8.883 1 T 2.000e+05 0.00e+00 a 0 0 0 0 107 6.617 8.882 1 T 2.548e+04 0.00e+00 a 0 0 0 0 108 5.091 8.892 1 T 2.201e+05 0.00e+00 a 0 0 0 0 109 4.708 8.891 1 T 4.199e+04 0.00e+00 a 0 0 0 0 110 4.599 8.892 1 T 5.178e+05 0.00e+00 a 0 0 0 0 111 4.497 8.892 1 T 1.270e+05 0.00e+00 a 0 0 0 0 112 4.203 8.888 1 T 2.491e+04 0.00e+00 a 0 0 0 0 113 3.993 8.883 1 T 1.963e+05 0.00e+00 a 0 0 0 0 114 3.738 8.883 1 T 6.701e+05 0.00e+00 a 0 0 0 0 115 3.232 8.891 1 T 4.186e+04 0.00e+00 a 0 0 0 0 116 3.693 8.883 1 T 3.879e+05 0.00e+00 a 0 0 0 0 119 1.486 8.883 1 T 1.371e+05 0.00e+00 a 0 0 0 0 120 1.097 8.892 1 T 2.196e+04 0.00e+00 a 0 0 0 0 121 0.940 8.893 1 T 1.471e+04 0.00e+00 a 0 0 0 0 122 0.841 8.891 1 T 1.725e+04 0.00e+00 a 0 0 0 0 123 -0.440 8.893 1 T 8.316e+04 0.00e+00 a 0 0 0 0 124 8.110 8.734 1 T 2.466e+04 0.00e+00 a 0 0 0 0 125 7.008 8.733 1 T 1.213e+05 0.00e+00 a 0 0 0 0 126 4.647 8.737 1 T 3.391e+05 0.00e+00 a 0 0 0 0 127 4.481 8.733 1 T 5.397e+05 0.00e+00 a 0 0 0 0 128 4.911 8.734 1 T 3.969e+05 0.00e+00 a 0 0 0 0 129 3.628 8.735 1 T 2.469e+04 0.00e+00 a 0 0 0 0 130 3.205 8.735 1 T 2.431e+04 0.00e+00 a 0 0 0 0 131 2.992 8.734 1 T 2.686e+05 0.00e+00 a 0 0 0 0 132 2.922 8.733 1 T 2.451e+05 0.00e+00 a 0 0 0 0 133 2.792 8.733 1 T 3.009e+05 0.00e+00 a 0 0 0 0 134 2.490 8.736 1 T 3.382e+05 0.00e+00 a 0 0 0 0 135 2.328 8.737 1 T 2.696e+05 0.00e+00 a 0 0 0 0 136 2.158 8.736 1 T 1.308e+05 0.00e+00 a 0 0 0 0 137 2.023 8.736 1 T 3.330e+04 0.00e+00 a 0 0 0 0 138 1.604 8.735 1 T 3.942e+04 0.00e+00 a 0 0 0 0 139 0.465 8.732 1 T 1.761e+04 0.00e+00 a 0 0 0 0 140 2.136 8.694 1 T 4.147e+04 0.00e+00 a 0 0 0 0 141 1.649 8.693 1 T 1.391e+04 0.00e+00 a 0 0 0 0 143 7.738 8.626 1 T 2.241e+05 0.00e+00 a 0 0 0 0 144 7.185 8.628 1 T 2.602e+04 0.00e+00 a 0 0 0 0 145 7.092 8.623 1 T 2.200e+04 0.00e+00 a 0 0 0 0 146 5.363 8.624 1 T 1.982e+04 0.00e+00 a 0 0 0 0 148 4.199 8.626 1 T 6.111e+05 0.00e+00 a 0 0 0 0 149 4.011 8.623 1 T 5.135e+05 0.00e+00 a 0 0 0 0 150 3.881 8.626 1 T 9.447e+05 0.00e+00 a 0 0 0 0 151 4.253 8.622 1 T 3.086e+05 0.00e+00 a 0 0 0 0 152 3.413 8.623 1 T 2.475e+05 0.00e+00 a 0 0 0 0 154 3.279 8.623 1 T 4.326e+05 0.00e+00 a 0 0 0 0 155 3.098 8.623 1 T 3.251e+05 0.00e+00 a 0 0 0 0 156 2.762 8.622 1 T 4.321e+04 0.00e+00 a 0 0 0 0 157 2.523 8.623 1 T 1.982e+04 0.00e+00 a 0 0 0 0 158 2.030 8.626 1 T 6.431e+04 0.00e+00 a 0 0 0 0 159 1.769 8.626 1 T 1.135e+05 0.00e+00 a 0 0 0 0 160 1.609 8.626 1 T 7.150e+04 0.00e+00 a 0 0 0 0 161 0.664 8.615 1 T 1.859e+04 0.00e+00 a 0 0 0 0 162 0.839 8.623 1 T 2.025e+04 0.00e+00 a 0 0 0 0 163 0.896 8.615 1 T 1.504e+04 0.00e+00 a 0 0 0 0 164 1.333 8.615 1 T 1.960e+04 0.00e+00 a 0 0 0 0 165 6.862 8.614 1 T 2.120e+04 0.00e+00 a 0 0 0 0 166 8.008 8.628 1 T 2.933e+04 0.00e+00 a 0 0 0 0 167 6.788 8.551 1 T 1.762e+05 0.00e+00 a 0 0 0 0 168 6.712 8.549 1 T 1.007e+05 0.00e+00 a 0 0 0 0 170 9.076 8.733 1 T 1.526e+05 0.00e+00 a 0 0 0 0 171 9.005 8.549 1 T 2.301e+05 0.00e+00 a 0 0 0 0 172 4.891 8.546 1 T 1.439e+05 0.00e+00 a 0 0 0 0 174 4.435 8.546 1 T 2.622e+04 0.00e+00 a 0 0 0 0 175 3.587 8.552 1 T 5.683e+05 0.00e+00 a 0 0 0 0 177 4.253 8.545 1 T 6.553e+04 0.00e+00 a 0 0 0 0 178 3.134 8.547 1 T 3.481e+05 0.00e+00 a 0 0 0 0 179 3.024 8.551 1 T 4.916e+05 0.00e+00 a 0 0 0 0 180 2.774 8.546 1 T 1.588e+05 0.00e+00 a 0 0 0 0 181 2.623 8.546 1 T 1.691e+05 0.00e+00 a 0 0 0 0 182 2.520 8.546 1 T 3.506e+05 0.00e+00 a 0 0 0 0 183 1.479 8.551 1 T 4.376e+04 0.00e+00 a 0 0 0 0 184 1.174 8.549 1 T 3.242e+04 0.00e+00 a 0 0 0 0 185 0.931 8.546 1 T 2.090e+04 0.00e+00 a 0 0 0 0 186 0.716 8.552 1 T 4.459e+04 0.00e+00 a 0 0 0 0 187 0.466 8.550 1 T 3.044e+04 0.00e+00 a 0 0 0 0 188 0.150 8.552 1 T 2.318e+04 0.00e+00 a 0 0 0 0 189 -0.345 8.552 1 T 1.298e+05 0.00e+00 a 0 0 0 0 190 -0.440 8.550 1 T 7.195e+04 0.00e+00 a 0 0 0 0 191 -0.626 8.552 1 T 6.097e+04 0.00e+00 a 0 0 0 0 192 1.484 8.499 1 T 4.482e+04 0.00e+00 a 0 0 0 0 193 1.429 8.499 1 T 3.595e+04 0.00e+00 a 0 0 0 0 194 2.775 8.501 1 T 3.754e+04 0.00e+00 a 0 0 0 0 195 2.540 8.502 1 T 7.182e+04 0.00e+00 a 0 0 0 0 197 3.211 8.500 1 T 4.431e+04 0.00e+00 a 0 0 0 0 198 3.086 8.500 1 T 3.005e+04 0.00e+00 a 0 0 0 0 199 3.746 8.501 1 T 2.061e+04 0.00e+00 a 0 0 0 0 201 5.362 8.544 1 T 3.841e+05 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9.429e+04 0.00e+00 a 0 0 0 0 248 2.400 8.107 1 T 5.467e+04 0.00e+00 a 0 0 0 0 249 2.009 8.142 1 T 4.263e+05 0.00e+00 a 0 0 0 0 250 1.653 8.142 1 T 2.439e+05 0.00e+00 a 0 0 0 0 251 1.497 8.143 1 T 3.545e+04 0.00e+00 a 0 0 0 0 252 1.356 8.143 1 T 4.243e+04 0.00e+00 a 0 0 0 0 253 0.466 8.142 1 T 1.637e+05 0.00e+00 a 0 0 0 0 254 -0.440 8.143 1 T 8.623e+04 0.00e+00 a 0 0 0 0 255 0.466 8.011 1 T 3.471e+04 0.00e+00 a 0 0 0 0 256 2.026 8.011 1 T 5.289e+04 0.00e+00 a 0 0 0 0 257 1.765 8.011 1 T 3.903e+05 0.00e+00 a 0 0 0 0 258 1.608 8.011 1 T 2.329e+05 0.00e+00 a 0 0 0 0 259 2.798 8.011 1 T 3.027e+04 0.00e+00 a 0 0 0 0 260 2.487 8.010 1 T 2.250e+05 0.00e+00 a 0 0 0 0 261 4.446 8.010 1 T 4.114e+05 0.00e+00 a 0 0 0 0 262 8.627 8.011 1 T 4.692e+04 0.00e+00 a 0 0 0 0 263 9.073 8.009 1 T 3.458e+04 0.00e+00 a 0 0 0 0 270 7.527 7.970 1 T 7.783e+04 0.00e+00 a 0 0 0 0 273 5.984 7.966 1 T 6.204e+04 0.00e+00 a 0 0 0 0 274 4.892 7.966 1 T 1.300e+05 0.00e+00 a 0 0 0 0 275 4.445 7.966 1 T 6.159e+05 0.00e+00 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7.739 1 T 1.570e+04 0.00e+00 a 0 0 0 0 298 8.627 7.737 1 T 2.491e+05 0.00e+00 a 0 0 0 0 299 9.181 7.649 1 T 1.546e+04 0.00e+00 a 0 0 0 0 300 7.980 7.647 1 T 1.926e+05 0.00e+00 a 0 0 0 0 301 7.436 7.651 1 T 2.163e+05 0.00e+00 a 0 0 0 0 302 7.974 7.531 1 T 1.245e+05 0.00e+00 a 0 0 0 0 303 9.378 7.539 1 T 2.262e+04 0.00e+00 a 0 0 0 0 304 8.893 7.538 1 T 3.657e+04 0.00e+00 a 0 0 0 0 305 6.811 7.530 1 T 3.493e+05 0.00e+00 a 0 0 0 0 306 6.773 7.540 1 T 1.975e+05 0.00e+00 a 0 0 0 0 307 5.984 7.650 1 T 1.654e+05 0.00e+00 a 0 0 0 0 308 5.362 7.821 1 T 3.873e+04 0.00e+00 a 0 0 0 0 309 5.091 7.736 1 T 1.020e+05 0.00e+00 a 0 0 0 0 310 4.250 7.820 1 T 1.968e+05 0.00e+00 a 0 0 0 0 311 4.204 7.809 1 T 6.543e+04 0.00e+00 a 0 0 0 0 312 4.203 7.737 1 T 1.070e+05 0.00e+00 a 0 0 0 0 313 3.879 7.737 1 T 1.129e+05 0.00e+00 a 0 0 0 0 314 4.236 7.647 1 T 1.656e+05 0.00e+00 a 0 0 0 0 315 4.080 7.646 1 T 5.222e+04 0.00e+00 a 0 0 0 0 316 4.147 7.647 1 T 5.467e+04 0.00e+00 a 0 0 0 0 317 3.603 7.650 1 T 1.514e+05 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1.431e+05 0.00e+00 a 0 0 0 0 423 8.884 7.339 1 T 2.342e+05 0.00e+00 a 0 0 0 0 424 8.303 7.395 1 T 8.833e+04 0.00e+00 a 0 0 0 0 425 8.554 7.399 1 T 4.881e+04 0.00e+00 a 0 0 0 0 426 6.786 7.399 1 T 8.959e+05 0.00e+00 a 0 0 0 0 427 3.743 7.336 1 T 8.509e+04 0.00e+00 a 0 0 0 0 428 3.212 7.259 1 T 2.853e+05 0.00e+00 a 0 0 0 0 429 3.051 7.258 1 T 5.751e+04 0.00e+00 a 0 0 0 0 430 1.449 8.883 1 T 1.117e+05 0.00e+00 a 0 0 0 0 431 1.416 8.884 1 T 7.218e+04 0.00e+00 a 0 0 0 0 432 1.451 7.259 1 T 2.578e+05 0.00e+00 a 0 0 0 0 433 1.487 7.259 1 T 2.809e+05 0.00e+00 a 0 0 0 0 434 1.414 7.259 1 T 1.912e+05 0.00e+00 a 0 0 0 0 435 3.745 7.259 1 T 2.485e+04 0.00e+00 a 0 0 0 0 437 6.989 7.219 1 T 4.059e+05 0.00e+00 a 0 0 0 0 438 6.723 7.219 1 T 4.739e+04 0.00e+00 a 0 0 0 0 439 3.273 7.259 1 T 5.235e+04 0.00e+00 a 0 0 0 0 440 1.135 7.222 1 T 1.590e+04 0.00e+00 a 0 0 0 0 441 0.373 7.223 1 T 3.441e+04 0.00e+00 a 0 0 0 0 442 2.537 6.614 1 T 2.534e+04 0.00e+00 a 0 0 0 0 448 7.462 7.220 1 T 7.954e+05 0.00e+00 a 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2.091e+04 0.00e+00 a 0 0 0 0 602 3.109 5.361 1 T 1.720e+04 0.00e+00 a 0 0 0 0 603 3.036 5.359 1 T 1.924e+04 0.00e+00 a 0 0 0 0 604 5.983 5.352 1 T 1.520e+05 0.00e+00 a 0 0 0 0 605 6.709 5.359 1 T 1.686e+04 0.00e+00 a 0 0 0 0 606 6.616 5.362 1 T 3.313e+04 0.00e+00 a 0 0 0 0 607 8.529 5.361 1 T 2.336e+05 0.00e+00 a 0 0 0 0 608 7.825 5.358 1 T 1.802e+04 0.00e+00 a 0 0 0 0 609 7.459 5.361 1 T 1.735e+04 0.00e+00 a 0 0 0 0 610 8.895 5.088 1 T 2.729e+04 0.00e+00 a 0 0 0 0 611 7.742 5.117 1 T 1.405e+04 0.00e+00 a 0 0 0 0 612 9.269 5.089 1 T 5.376e+04 0.00e+00 a 0 0 0 0 613 3.683 5.007 1 T 3.343e+04 0.00e+00 a 0 0 0 0 614 2.403 5.008 1 T 2.216e+04 0.00e+00 a 0 0 0 0 615 2.130 5.006 1 T 1.849e+04 0.00e+00 a 0 0 0 0 616 2.060 5.090 1 T 2.084e+04 0.00e+00 a 0 0 0 0 617 1.097 5.088 1 T 1.791e+04 0.00e+00 a 0 0 0 0 618 0.936 5.091 1 T 3.156e+04 0.00e+00 a 0 0 0 0 619 -0.439 5.087 1 T 3.076e+04 0.00e+00 a 0 0 0 0 620 2.174 4.336 1 T 4.881e+04 0.00e+00 a 0 0 0 0 621 2.147 4.200 1 T 6.777e+04 0.00e+00 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0 0 0 0 999 4.046 2.477 1 T 8.254e+04 0.00e+00 a 0 0 0 0 1000 3.903 2.557 1 T 5.023e+04 0.00e+00 a 0 0 0 0 1001 3.901 2.487 1 T 4.862e+04 0.00e+00 a 0 0 0 0 1003 4.252 2.759 1 T 8.561e+04 0.00e+00 a 0 0 0 0 1004 4.893 3.136 1 T 6.702e+04 0.00e+00 a 0 0 0 0 1005 4.909 3.012 1 T 1.136e+05 0.00e+00 a 0 0 0 0 1006 4.910 2.993 1 T 1.300e+05 0.00e+00 a 0 0 0 0 1007 4.911 2.909 1 T 1.468e+05 0.00e+00 a 0 0 0 0 1008 4.911 2.782 1 T 1.713e+05 0.00e+00 a 0 0 0 0 1010 4.643 2.322 1 T 1.500e+05 0.00e+00 a 0 0 0 0 1015 4.437 1.645 1 T 3.749e+04 0.00e+00 a 0 0 0 0 1016 4.204 1.644 1 T 8.438e+04 0.00e+00 a 0 0 0 0 1017 4.041 1.648 1 T 4.683e+04 0.00e+00 a 0 0 0 0 1021 3.905 1.358 1 T 9.074e+04 0.00e+00 a 0 0 0 0 1023 3.777 1.324 1 T 1.139e+05 0.00e+00 a 0 0 0 0 1032 3.133 0.931 1 T 5.330e+04 0.00e+00 a 0 0 0 0 1033 3.007 0.934 1 T 1.308e+05 0.00e+00 a 0 0 0 0 1036 2.061 0.934 1 T 4.260e+05 0.00e+00 a 0 0 0 0 1039 3.011 1.091 1 T 4.074e+04 0.00e+00 a 0 0 0 0 1048 7.967 4.068 1 T 1.008e+05 0.00e+00 a 0 0 0 0 1049 7.651 3.601 1 T 1.107e+05 0.00e+00 a 0 0 0 0 1050 7.531 3.321 1 T 8.733e+04 0.00e+00 a 0 0 0 0 1051 7.184 4.206 1 T 1.640e+04 0.00e+00 a 0 0 0 0 1052 6.998 4.204 1 T 1.918e+04 0.00e+00 a 0 0 0 0 1053 9.772 0.979 1 T 2.825e+04 0.00e+00 a 0 0 0 0 1054 10.170 3.023 1 T 2.036e+04 0.00e+00 a 0 0 0 0 1055 1.480 3.209 1 T 6.785e+05 0.00e+00 a 0 0 0 0 1056 1.484 3.076 1 T 2.094e+05 0.00e+00 a 0 0 0 0 1057 1.477 3.028 1 T 1.852e+05 0.00e+00 a 0 0 0 0 1058 1.428 3.064 1 T 1.293e+05 0.00e+00 a 0 0 0 0 1059 1.422 3.259 1 T 1.048e+05 0.00e+00 a 0 0 0 0 1060 2.392 2.598 1 T 1.403e+06 0.00e+00 a 0 0 0 0 1062 4.123 0.369 1 T 1.073e+05 0.00e+00 a 0 0 0 0 1063 3.587 0.369 1 T 2.214e+04 0.00e+00 a 0 0 0 0 1065 5.984 1.137 1 T 5.089e+04 0.00e+00 a 0 0 0 0 1066 5.992 0.366 1 T 2.976e+04 0.00e+00 a 0 0 0 0 1067 6.722 0.368 1 T 2.065e+04 0.00e+00 a 0 0 0 0 1068 6.859 0.367 1 T 2.736e+04 0.00e+00 a 0 0 0 0 1070 7.443 0.368 1 T 4.795e+04 0.00e+00 a 0 0 0 0 1071 7.659 0.370 1 T 1.741e+04 0.00e+00 a 0 0 0 0 1072 7.653 1.130 1 T 4.043e+04 0.00e+00 a 0 0 0 0 1073 7.447 1.131 1 T 9.346e+04 0.00e+00 a 0 0 0 0 1074 6.865 1.130 1 T 6.489e+04 0.00e+00 a 0 0 0 0 1076 6.856 1.170 1 T 5.429e+04 0.00e+00 a 0 0 0 0 1078 3.023 0.712 1 T 1.101e+05 0.00e+00 a 0 0 0 0 1079 1.479 0.713 1 T 5.862e+05 0.00e+00 a 0 0 0 0 1080 1.127 0.356 1 T 4.857e+05 0.00e+00 a 0 0 0 0 1081 1.095 0.462 1 T 4.255e+05 0.00e+00 a 0 0 0 0 1082 0.933 0.463 1 T 1.893e+05 0.00e+00 a 0 0 0 0 1083 6.751 2.620 1 T 1.940e+05 0.00e+00 a 0 0 0 0 1084 6.788 2.558 1 T 4.609e+05 0.00e+00 a 0 0 0 0 1086 7.163 2.622 1 T 4.241e+04 0.00e+00 a 0 0 0 0 1087 7.533 2.621 1 T 4.109e+05 0.00e+00 a 0 0 0 0 1089 7.973 2.620 1 T 1.156e+05 0.00e+00 a 0 0 0 0 1090 8.107 2.621 1 T 3.491e+04 0.00e+00 a 0 0 0 0 1091 8.143 2.558 1 T 5.511e+05 0.00e+00 a 0 0 0 0 1093 8.298 2.619 1 T 2.313e+04 0.00e+00 a 0 0 0 0 1096 7.540 2.481 1 T 1.968e+05 0.00e+00 a 0 0 0 0 1097 8.011 2.486 1 T 1.079e+05 0.00e+00 a 0 0 0 0 1099 4.899 0.935 1 T 3.049e+04 0.00e+00 a 0 0 0 0 1100 4.601 1.093 1 T 2.943e+04 0.00e+00 a 0 0 0 0 1101 3.776 0.665 1 T 2.831e+04 0.00e+00 a 0 0 0 0 1102 7.813 0.665 1 T 1.697e+04 0.00e+00 a 0 0 0 0 1103 8.552 0.717 1 T 2.045e+04 0.00e+00 a 0 0 0 0 1104 8.142 1.356 1 T 3.010e+04 0.00e+00 a 0 0 0 0 1105 4.205 6.613 1 T 1.101e+05 0.00e+00 a 0 0 0 0 1106 5.362 6.615 1 T 6.088e+04 0.00e+00 a 0 0 0 0 1107 1.420 6.614 1 T 2.763e+05 0.00e+00 a 0 0 0 0 1108 1.453 6.613 1 T 3.452e+05 0.00e+00 a 0 0 0 0 1109 1.488 6.614 1 T 3.904e+05 0.00e+00 a 0 0 0 0 1110 4.203 8.500 1 T 1.953e+05 0.00e+00 a 0 0 0 0 1111 4.250 8.499 1 T 4.556e+05 0.00e+00 a 0 0 0 0 1112 4.249 6.614 1 T 1.101e+05 0.00e+00 a 0 0 0 0 1113 3.277 8.500 1 T 5.015e+04 0.00e+00 a 0 0 0 0 1114 5.009 3.682 1 T 3.200e+05 0.00e+00 a 0 0 0 0 1115 5.007 3.620 1 T 3.521e+05 0.00e+00 a 0 0 0 0 1116 2.008 3.682 1 T 2.231e+05 0.00e+00 a 0 0 0 0 1119 8.731 2.011 1 T 3.057e+04 0.00e+00 a 0 0 0 0 1120 3.620 5.007 1 T 2.485e+04 0.00e+00 a 0 0 0 0 1121 2.478 3.656 1 T 6.088e+04 0.00e+00 a 0 0 0 0 1122 1.644 3.656 1 T 6.444e+04 0.00e+00 a 0 0 0 0 1123 2.037 3.656 1 T 2.765e+05 0.00e+00 a 0 0 0 0 1124 1.965 3.656 1 T 1.701e+05 0.00e+00 a 0 0 0 0 1125 1.916 4.043 1 T 3.877e+04 0.00e+00 a 0 0 0 0 1126 1.919 3.657 1 T 9.042e+04 0.00e+00 a 0 0 0 0 1127 2.173 3.657 1 T 1.273e+05 0.00e+00 a 0 0 0 0 1128 2.171 4.043 1 T 3.400e+04 0.00e+00 a 0 0 0 0 1133 5.007 2.131 1 T 9.116e+04 0.00e+00 a 0 0 0 0 1134 5.090 2.056 1 T 7.571e+04 0.00e+00 a 0 0 0 0 1135 4.907 2.057 1 T 3.021e+04 0.00e+00 a 0 0 0 0 1136 5.007 2.005 1 T 3.904e+04 0.00e+00 a 0 0 0 0 1137 4.250 3.101 1 T 1.176e+05 0.00e+00 a 0 0 0 0 1138 7.398 2.557 1 T 4.479e+04 0.00e+00 a 0 0 0 0 1139 7.113 2.557 1 T 8.224e+04 0.00e+00 a 0 0 0 0 1142 0.464 2.556 1 T 8.249e+04 0.00e+00 a 0 0 0 0 1143 -0.440 2.557 1 T 2.379e+05 0.00e+00 a 0 0 0 0 1145 2.558 8.889 1 T 1.754e+05 0.00e+00 a 0 0 0 0 1146 2.621 8.889 1 T 2.010e+05 0.00e+00 a 0 0 0 0 1147 2.619 8.304 1 T 3.010e+04 0.00e+00 a 0 0 0 0 1148 2.560 8.304 1 T 4.797e+04 0.00e+00 a 0 0 0 0 1149 8.142 1.486 1 T 3.489e+04 0.00e+00 a 0 0 0 0 1150 8.259 1.490 1 T 9.159e+04 0.00e+00 a 0 0 0 0 1151 -0.628 0.697 1 T 6.040e+04 0.00e+00 a 0 0 0 0 1152 2.483 1.177 1 T 3.725e+05 0.00e+00 a 0 0 0 0 1153 9.074 8.258 1 T 1.333e+04 0.00e+00 a 0 0 0 0 1154 8.734 8.257 1 T 1.755e+04 0.00e+00 a 0 0 0 0 1155 9.012 8.141 1 T 1.326e+04 0.00e+00 a 0 0 0 0 1156 9.074 8.142 1 T 8.389e+03 0.00e+00 a 0 0 0 0 1157 1.646 8.257 1 T 2.932e+05 0.00e+00 a 0 0 0 0 1158 1.648 8.142 1 T 2.439e+05 0.00e+00 a 0 0 0 0 1159 7.165 0.980 1 T 4.534e+04 0.00e+00 a 0 0 0 0 1160 7.163 7.970 1 T 6.979e+04 0.00e+00 a 0 0 0 0 1161 8.894 7.970 1 T 1.145e+05 0.00e+00 a 0 0 0 0 1162 8.979 7.967 1 T 4.279e+04 0.00e+00 a 0 0 0 0 1163 9.379 7.967 1 T 7.047e+04 0.00e+00 a 0 0 0 0 1164 7.652 0.981 1 T 3.669e+04 0.00e+00 a 0 0 0 0 1165 7.532 0.978 1 T 2.976e+04 0.00e+00 a 0 0 0 0 1166 4.236 0.979 1 T 1.866e+05 0.00e+00 a 0 0 0 0 1167 4.151 0.979 1 T 3.738e+05 0.00e+00 a 0 0 0 0 1168 7.437 4.102 1 T 4.965e+04 0.00e+00 a 0 0 0 0 1169 7.412 4.045 1 T 4.648e+04 0.00e+00 a 0 0 0 0 1170 1.179 7.395 1 T 9.197e+04 0.00e+00 a 0 0 0 0 1171 4.832 7.397 1 T 3.005e+05 0.00e+00 a 0 0 0 0 1172 4.044 2.159 1 T 5.868e+04 0.00e+00 a 0 0 0 0 1173 1.357 2.012 1 T 6.280e+04 0.00e+00 a 0 0 0 0 1174 7.649 0.827 1 T 1.434e+05 0.00e+00 a 0 0 0 0 1175 7.968 0.845 1 T 8.544e+04 0.00e+00 a 0 0 0 0 1176 9.378 0.848 1 T 2.885e+05 0.00e+00 a 0 0 0 0 1177 7.652 3.035 1 T 1.369e+05 0.00e+00 a 0 0 0 0 1178 7.338 3.974 1 T 3.762e+04 0.00e+00 a 0 0 0 0 1179 7.055 3.964 1 T 3.234e+04 0.00e+00 a 0 0 0 0 1180 3.578 8.981 1 T 2.867e+05 0.00e+00 a 0 0 0 0 1181 8.550 9.006 1 T 2.092e+05 0.00e+00 a 0 0 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 . . 14 ppm . . . 4.7 . . 30872 1 2 . . H 1 H . . 14 ppm . . . 4.7 . . 30872 1 stop_ save_