data_31079 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31079 _Entry.Title ; Structural and functional characterisation of Tst2, a novel TRPV1 inhibitory peptide from the Australian sea anemone Telmatactis stephensoni ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-04-10 _Entry.Accession_date 2023-04-10 _Entry.Last_release_date 2023-10-02 _Entry.Original_release_date 2023-10-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION 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 K. Elnahriry K. A. . . 31079 2 D. Wai D. C.C. . . 31079 3 R. Norton R. S. . . 31079 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ICK scaffold' . 31079 TOXIN . 31079 'TRPV1 channel inhibitor' . 31079 'disulfide-rich peptides' . 31079 'sea anemone' . 31079 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31079 spectral_peak_list 1 31079 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 110 31079 '15N chemical shifts' 39 31079 '1H chemical shifts' 200 31079 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 . . 2023-10-07 . original BMRB . 31079 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8SEM 'BMRB Entry Tracking System' 31079 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31079 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37640250 _Citation.DOI 10.1016/j.bbapap.2023.140952 _Citation.Full_citation . _Citation.Title ; Structural and functional characterisation of Tst2, a novel TRPV1 inhibitory peptide from the Australian sea anemone Telmatactis stephensoni. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Proteins Proteom.' _Citation.Journal_name_full . _Citation.Journal_volume 1872 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-1454 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 140952 _Citation.Page_last 140952 _Citation.Year 2023 _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 K. Elnahriry K. A. . . 31079 1 2 D. Wai D. C.C. . . 31079 1 3 L. Ashwood L. M. . . 31079 1 4 M. Naseem M. U. . . 31079 1 5 T. Szanto T. G. . . 31079 1 6 S. Guo S. . . . 31079 1 7 G. Panyi G. . . . 31079 1 8 P. Prentis P. J. . . 31079 1 9 R. Norton R. S. . . 31079 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31079 _Assembly.ID 1 _Assembly.Name 'TRPV1 inhibitory peptide Tst2' _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 . . . . . . 31079 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 2 2 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 31079 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 31079 1 3 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 31079 1 4 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 31079 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31079 _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 ; GCKGQDAPCSKSKDCCGEAS MCSKGADGKKTCMIDKLWG ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4035.715 _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 . 31079 1 2 . CYS . 31079 1 3 . LYS . 31079 1 4 . GLY . 31079 1 5 . GLN . 31079 1 6 . ASP . 31079 1 7 . ALA . 31079 1 8 . PRO . 31079 1 9 . CYS . 31079 1 10 . SER . 31079 1 11 . LYS . 31079 1 12 . SER . 31079 1 13 . LYS . 31079 1 14 . ASP . 31079 1 15 . CYS . 31079 1 16 . CYS . 31079 1 17 . GLY . 31079 1 18 . GLU . 31079 1 19 . ALA . 31079 1 20 . SER . 31079 1 21 . MET . 31079 1 22 . CYS . 31079 1 23 . SER . 31079 1 24 . LYS . 31079 1 25 . GLY . 31079 1 26 . ALA . 31079 1 27 . ASP . 31079 1 28 . GLY . 31079 1 29 . LYS . 31079 1 30 . LYS . 31079 1 31 . THR . 31079 1 32 . CYS . 31079 1 33 . MET . 31079 1 34 . ILE . 31079 1 35 . ASP . 31079 1 36 . LYS . 31079 1 37 . LEU . 31079 1 38 . TRP . 31079 1 39 . GLY . 31079 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 31079 1 . CYS 2 2 31079 1 . LYS 3 3 31079 1 . GLY 4 4 31079 1 . GLN 5 5 31079 1 . ASP 6 6 31079 1 . ALA 7 7 31079 1 . PRO 8 8 31079 1 . CYS 9 9 31079 1 . SER 10 10 31079 1 . LYS 11 11 31079 1 . SER 12 12 31079 1 . LYS 13 13 31079 1 . ASP 14 14 31079 1 . CYS 15 15 31079 1 . CYS 16 16 31079 1 . GLY 17 17 31079 1 . GLU 18 18 31079 1 . ALA 19 19 31079 1 . SER 20 20 31079 1 . MET 21 21 31079 1 . CYS 22 22 31079 1 . SER 23 23 31079 1 . LYS 24 24 31079 1 . GLY 25 25 31079 1 . ALA 26 26 31079 1 . ASP 27 27 31079 1 . GLY 28 28 31079 1 . LYS 29 29 31079 1 . LYS 30 30 31079 1 . THR 31 31 31079 1 . CYS 32 32 31079 1 . MET 33 33 31079 1 . ILE 34 34 31079 1 . ASP 35 35 31079 1 . LYS 36 36 31079 1 . LEU 37 37 31079 1 . TRP 38 38 31079 1 . GLY 39 39 31079 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 31079 _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 . 2835637 organism . 'Telmatactis stephensoni' 'sea anemones' . . Eukaryota Metazoa Telmatactis stephensoni . . . . . . . . . . . . . 31079 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 31079 _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 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 31079 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31079 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '550 uM [U-100% 13C; U-100% 15N] Tst2, 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 Tst2 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 550 . . uM . . . . 31079 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 31079 _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' 0.55 . mM 31079 1 pH 4.7 . pH 31079 1 pressure 1 . bar 31079 1 temperature 293 . K 31079 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31079 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.48 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31079 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31079 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31079 _Software.ID 2 _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' . . 31079 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31079 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31079 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version 3.134 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 31079 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31079 3 'peak picking' . 31079 3 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 31079 _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 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 31079 _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' . 600 . . . 31079 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 31079 _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 NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31079 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31079 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 31079 _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 H 1 dioxane protons . . . . ppm 3.75 internal direct 1.0 . . . . . 31079 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 31079 _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 NOESY' . . . 31079 1 2 '3D 1H-15N NOESY' . . . 31079 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 3.889 0000 . . . . . . A 1 GLY HA2 . 31079 1 2 . 1 . 1 1 1 GLY C C 13 166.969 0000 . . . . . . A 1 GLY C . 31079 1 3 . 1 . 1 1 1 GLY CA C 13 43.231 0012 . . . . . . A 1 GLY CA . 31079 1 4 . 1 . 1 2 2 CYS H H 1 8.601 0010 . . . . . . A 2 CYS H . 31079 1 5 . 1 . 1 2 2 CYS HA H 1 4.801 0000 . . . . . . A 2 CYS HA . 31079 1 6 . 1 . 1 2 2 CYS HB2 H 1 3.168 0011 . . . . . . A 2 CYS HB2 . 31079 1 7 . 1 . 1 2 2 CYS HB3 H 1 3.017 0009 . . . . . . A 2 CYS HB3 . 31079 1 8 . 1 . 1 2 2 CYS C C 13 170.966 0000 . . . . . . A 2 CYS C . 31079 1 9 . 1 . 1 2 2 CYS CA C 13 54.728 0103 . . . . . . A 2 CYS CA . 31079 1 10 . 1 . 1 2 2 CYS CB C 13 42.421 0025 . . . . . . A 2 CYS CB . 31079 1 11 . 1 . 1 2 2 CYS N N 15 117.217 0008 . . . . . . A 2 CYS N . 31079 1 12 . 1 . 1 3 3 LYS H H 1 9.044 0010 . . . . . . A 3 LYS H . 31079 1 13 . 1 . 1 3 3 LYS HA H 1 4.481 0000 . . . . . . A 3 LYS HA . 31079 1 14 . 1 . 1 3 3 LYS HB2 H 1 1.932 0002 . . . . . . A 3 LYS HB2 . 31079 1 15 . 1 . 1 3 3 LYS HB3 H 1 1.827 0000 . . . . . . A 3 LYS HB3 . 31079 1 16 . 1 . 1 3 3 LYS HG2 H 1 1.503 0002 . . . . . . A 3 LYS HG2 . 31079 1 17 . 1 . 1 3 3 LYS HG3 H 1 1.398 0002 . . . . . . A 3 LYS HG3 . 31079 1 18 . 1 . 1 3 3 LYS HD2 H 1 1.609 0003 . . . . . . A 3 LYS HD2 . 31079 1 19 . 1 . 1 3 3 LYS HE2 H 1 2.895 0140 . . . . . . A 3 LYS HE2 . 31079 1 20 . 1 . 1 3 3 LYS C C 13 172.505 0000 . . . . . . A 3 LYS C . 31079 1 21 . 1 . 1 3 3 LYS CA C 13 55.038 0106 . . . . . . A 3 LYS CA . 31079 1 22 . 1 . 1 3 3 LYS CB C 13 34.254 0057 . . . . . . A 3 LYS CB . 31079 1 23 . 1 . 1 3 3 LYS N N 15 121.457 0059 . . . . . . A 3 LYS N . 31079 1 24 . 1 . 1 4 4 GLY H H 1 8.373 0007 . . . . . . A 4 GLY H . 31079 1 25 . 1 . 1 4 4 GLY HA2 H 1 4.170 0002 . . . . . . A 4 GLY HA2 . 31079 1 26 . 1 . 1 4 4 GLY HA3 H 1 3.657 0001 . . . . . . A 4 GLY HA3 . 31079 1 27 . 1 . 1 4 4 GLY C C 13 169.343 0000 . . . . . . A 4 GLY C . 31079 1 28 . 1 . 1 4 4 GLY CA C 13 43.277 0035 . . . . . . A 4 GLY CA . 31079 1 29 . 1 . 1 4 4 GLY N N 15 108.702 0141 . . . . . . A 4 GLY N . 31079 1 30 . 1 . 1 5 5 GLN H H 1 8.162 0009 . . . . . . A 5 GLN H . 31079 1 31 . 1 . 1 5 5 GLN HA H 1 3.680 0012 . . . . . . A 5 GLN HA . 31079 1 32 . 1 . 1 5 5 GLN HB2 H 1 2.078 0019 . . . . . . A 5 GLN HB2 . 31079 1 33 . 1 . 1 5 5 GLN HB3 H 1 1.811 0003 . . . . . . A 5 GLN HB3 . 31079 1 34 . 1 . 1 5 5 GLN HG2 H 1 2.442 0011 . . . . . . A 5 GLN HG2 . 31079 1 35 . 1 . 1 5 5 GLN HG3 H 1 2.260 0011 . . . . . . A 5 GLN HG3 . 31079 1 36 . 1 . 1 5 5 GLN HE21 H 1 7.741 0022 . . . . . . A 5 GLN HE21 . 31079 1 37 . 1 . 1 5 5 GLN HE22 H 1 6.960 0012 . . . . . . A 5 GLN HE22 . 31079 1 38 . 1 . 1 5 5 GLN C C 13 174.636 0000 . . . . . . A 5 GLN C . 31079 1 39 . 1 . 1 5 5 GLN CA C 13 57.197 0038 . . . . . . A 5 GLN CA . 31079 1 40 . 1 . 1 5 5 GLN CB C 13 28.241 0020 . . . . . . A 5 GLN CB . 31079 1 41 . 1 . 1 5 5 GLN N N 15 117.832 0052 . . . . . . A 5 GLN N . 31079 1 42 . 1 . 1 5 5 GLN NE2 N 15 115.444 0001 . . . . . . A 5 GLN NE2 . 31079 1 43 . 1 . 1 6 6 ASP H H 1 9.277 0007 . . . . . . A 6 ASP H . 31079 1 44 . 1 . 1 6 6 ASP HA H 1 4.216 0016 . . . . . . A 6 ASP HA . 31079 1 45 . 1 . 1 6 6 ASP HB2 H 1 3.254 0022 . . . . . . A 6 ASP HB2 . 31079 1 46 . 1 . 1 6 6 ASP HB3 H 1 3.030 0001 . . . . . . A 6 ASP HB3 . 31079 1 47 . 1 . 1 6 6 ASP C C 13 170.949 0000 . . . . . . A 6 ASP C . 31079 1 48 . 1 . 1 6 6 ASP CA C 13 57.337 0052 . . . . . . A 6 ASP CA . 31079 1 49 . 1 . 1 6 6 ASP CB C 13 39.317 0037 . . . . . . A 6 ASP CB . 31079 1 50 . 1 . 1 6 6 ASP N N 15 119.842 0061 . . . . . . A 6 ASP N . 31079 1 51 . 1 . 1 7 7 ALA H H 1 8.012 0014 . . . . . . A 7 ALA H . 31079 1 52 . 1 . 1 7 7 ALA HA H 1 4.623 0001 . . . . . . A 7 ALA HA . 31079 1 53 . 1 . 1 7 7 ALA HB1 H 1 1.400 0002 . . . . . . A 7 ALA HB1 . 31079 1 54 . 1 . 1 7 7 ALA HB2 H 1 1.400 0002 . . . . . . A 7 ALA HB2 . 31079 1 55 . 1 . 1 7 7 ALA HB3 H 1 1.400 0002 . . . . . . A 7 ALA HB3 . 31079 1 56 . 1 . 1 7 7 ALA CA C 13 50.679 0000 . . . . . . A 7 ALA CA . 31079 1 57 . 1 . 1 7 7 ALA CB C 13 19.597 0000 . . . . . . A 7 ALA CB . 31079 1 58 . 1 . 1 7 7 ALA N N 15 123.980 0028 . . . . . . A 7 ALA N . 31079 1 59 . 1 . 1 8 8 PRO HA H 1 4.820 0016 . . . . . . A 8 PRO HA . 31079 1 60 . 1 . 1 8 8 PRO HB2 H 1 2.403 0008 . . . . . . A 8 PRO HB2 . 31079 1 61 . 1 . 1 8 8 PRO HB3 H 1 2.087 0008 . . . . . . A 8 PRO HB3 . 31079 1 62 . 1 . 1 8 8 PRO HG2 H 1 1.979 0013 . . . . . . A 8 PRO HG2 . 31079 1 63 . 1 . 1 8 8 PRO HG3 H 1 1.824 0008 . . . . . . A 8 PRO HG3 . 31079 1 64 . 1 . 1 8 8 PRO HD2 H 1 3.919 0007 . . . . . . A 8 PRO HD2 . 31079 1 65 . 1 . 1 8 8 PRO HD3 H 1 3.599 0008 . . . . . . A 8 PRO HD3 . 31079 1 66 . 1 . 1 8 8 PRO C C 13 172.817 0001 . . . . . . A 8 PRO C . 31079 1 67 . 1 . 1 8 8 PRO CA C 13 62.906 0022 . . . . . . A 8 PRO CA . 31079 1 68 . 1 . 1 8 8 PRO CB C 13 32.471 0002 . . . . . . A 8 PRO CB . 31079 1 69 . 1 . 1 8 8 PRO CD C 13 50.427 0008 . . . . . . A 8 PRO CD . 31079 1 70 . 1 . 1 9 9 CYS H H 1 7.695 0014 . . . . . . A 9 CYS H . 31079 1 71 . 1 . 1 9 9 CYS HA H 1 4.861 0032 . . . . . . A 9 CYS HA . 31079 1 72 . 1 . 1 9 9 CYS HB2 H 1 3.261 0003 . . . . . . A 9 CYS HB2 . 31079 1 73 . 1 . 1 9 9 CYS HB3 H 1 3.161 0006 . . . . . . A 9 CYS HB3 . 31079 1 74 . 1 . 1 9 9 CYS C C 13 169.620 0000 . . . . . . A 9 CYS C . 31079 1 75 . 1 . 1 9 9 CYS CA C 13 53.465 0047 . . . . . . A 9 CYS CA . 31079 1 76 . 1 . 1 9 9 CYS CB C 13 47.024 0049 . . . . . . A 9 CYS CB . 31079 1 77 . 1 . 1 9 9 CYS N N 15 114.896 0113 . . . . . . A 9 CYS N . 31079 1 78 . 1 . 1 10 10 SER H H 1 9.153 0015 . . . . . . A 10 SER H . 31079 1 79 . 1 . 1 10 10 SER HA H 1 4.578 0003 . . . . . . A 10 SER HA . 31079 1 80 . 1 . 1 10 10 SER HB2 H 1 3.864 0001 . . . . . . A 10 SER HB2 . 31079 1 81 . 1 . 1 10 10 SER C C 13 170.715 0000 . . . . . . A 10 SER C . 31079 1 82 . 1 . 1 10 10 SER CA C 13 59.125 0055 . . . . . . A 10 SER CA . 31079 1 83 . 1 . 1 10 10 SER CB C 13 65.087 0012 . . . . . . A 10 SER CB . 31079 1 84 . 1 . 1 10 10 SER N N 15 113.461 0176 . . . . . . A 10 SER N . 31079 1 85 . 1 . 1 11 11 LYS H H 1 8.025 0012 . . . . . . A 11 LYS H . 31079 1 86 . 1 . 1 11 11 LYS HA H 1 4.877 0000 . . . . . . A 11 LYS HA . 31079 1 87 . 1 . 1 11 11 LYS HB2 H 1 1.980 0000 . . . . . . A 11 LYS HB2 . 31079 1 88 . 1 . 1 11 11 LYS HB3 H 1 1.840 0001 . . . . . . A 11 LYS HB3 . 31079 1 89 . 1 . 1 11 11 LYS HG2 H 1 1.443 0008 . . . . . . A 11 LYS HG2 . 31079 1 90 . 1 . 1 11 11 LYS HG3 H 1 1.166 0026 . . . . . . A 11 LYS HG3 . 31079 1 91 . 1 . 1 11 11 LYS HD2 H 1 1.651 0000 . . . . . . A 11 LYS HD2 . 31079 1 92 . 1 . 1 11 11 LYS HE2 H 1 2.880 0000 . . . . . . A 11 LYS HE2 . 31079 1 93 . 1 . 1 11 11 LYS C C 13 174.441 0000 . . . . . . A 11 LYS C . 31079 1 94 . 1 . 1 11 11 LYS CA C 13 54.264 0054 . . . . . . A 11 LYS CA . 31079 1 95 . 1 . 1 11 11 LYS CB C 13 35.314 0002 . . . . . . A 11 LYS CB . 31079 1 96 . 1 . 1 11 11 LYS N N 15 120.144 0041 . . . . . . A 11 LYS N . 31079 1 97 . 1 . 1 12 12 SER H H 1 9.249 0012 . . . . . . A 12 SER H . 31079 1 98 . 1 . 1 12 12 SER HA H 1 4.748 0000 . . . . . . A 12 SER HA . 31079 1 99 . 1 . 1 12 12 SER HB2 H 1 4.049 0010 . . . . . . A 12 SER HB2 . 31079 1 100 . 1 . 1 12 12 SER HB3 H 1 3.955 0008 . . . . . . A 12 SER HB3 . 31079 1 101 . 1 . 1 12 12 SER C C 13 173.129 0000 . . . . . . A 12 SER C . 31079 1 102 . 1 . 1 12 12 SER CA C 13 63.303 0119 . . . . . . A 12 SER CA . 31079 1 103 . 1 . 1 12 12 SER CB C 13 62.076 0100 . . . . . . A 12 SER CB . 31079 1 104 . 1 . 1 12 12 SER N N 15 120.998 0027 . . . . . . A 12 SER N . 31079 1 105 . 1 . 1 13 13 LYS H H 1 8.118 0010 . . . . . . A 13 LYS H . 31079 1 106 . 1 . 1 13 13 LYS HA H 1 4.151 0057 . . . . . . A 13 LYS HA . 31079 1 107 . 1 . 1 13 13 LYS HB2 H 1 1.983 0000 . . . . . . A 13 LYS HB2 . 31079 1 108 . 1 . 1 13 13 LYS HB3 H 1 1.843 0000 . . . . . . A 13 LYS HB3 . 31079 1 109 . 1 . 1 13 13 LYS HG2 H 1 1.166 0000 . . . . . . A 13 LYS HG2 . 31079 1 110 . 1 . 1 13 13 LYS HD2 H 1 1.735 0005 . . . . . . A 13 LYS HD2 . 31079 1 111 . 1 . 1 13 13 LYS HD3 H 1 1.482 0009 . . . . . . A 13 LYS HD3 . 31079 1 112 . 1 . 1 13 13 LYS HE2 H 1 2.979 0000 . . . . . . A 13 LYS HE2 . 31079 1 113 . 1 . 1 13 13 LYS C C 13 173.643 0000 . . . . . . A 13 LYS C . 31079 1 114 . 1 . 1 13 13 LYS CA C 13 57.429 0034 . . . . . . A 13 LYS CA . 31079 1 115 . 1 . 1 13 13 LYS CB C 13 31.867 0005 . . . . . . A 13 LYS CB . 31079 1 116 . 1 . 1 13 13 LYS N N 15 118.496 0081 . . . . . . A 13 LYS N . 31079 1 117 . 1 . 1 14 14 ASP H H 1 7.826 0012 . . . . . . A 14 ASP H . 31079 1 118 . 1 . 1 14 14 ASP HA H 1 4.361 0047 . . . . . . A 14 ASP HA . 31079 1 119 . 1 . 1 14 14 ASP HB2 H 1 3.037 0021 . . . . . . A 14 ASP HB2 . 31079 1 120 . 1 . 1 14 14 ASP HB3 H 1 2.770 0036 . . . . . . A 14 ASP HB3 . 31079 1 121 . 1 . 1 14 14 ASP C C 13 174.231 0000 . . . . . . A 14 ASP C . 31079 1 122 . 1 . 1 14 14 ASP CA C 13 56.353 0101 . . . . . . A 14 ASP CA . 31079 1 123 . 1 . 1 14 14 ASP CB C 13 41.949 0104 . . . . . . A 14 ASP CB . 31079 1 124 . 1 . 1 14 14 ASP N N 15 117.897 0112 . . . . . . A 14 ASP N . 31079 1 125 . 1 . 1 15 15 CYS H H 1 7.892 0013 . . . . . . A 15 CYS H . 31079 1 126 . 1 . 1 15 15 CYS HA H 1 5.095 0004 . . . . . . A 15 CYS HA . 31079 1 127 . 1 . 1 15 15 CYS HB2 H 1 2.997 0006 . . . . . . A 15 CYS HB2 . 31079 1 128 . 1 . 1 15 15 CYS HB3 H 1 2.860 0001 . . . . . . A 15 CYS HB3 . 31079 1 129 . 1 . 1 15 15 CYS C C 13 171.703 0000 . . . . . . A 15 CYS C . 31079 1 130 . 1 . 1 15 15 CYS CA C 13 53.497 0046 . . . . . . A 15 CYS CA . 31079 1 131 . 1 . 1 15 15 CYS CB C 13 39.192 0018 . . . . . . A 15 CYS CB . 31079 1 132 . 1 . 1 15 15 CYS N N 15 118.547 0057 . . . . . . A 15 CYS N . 31079 1 133 . 1 . 1 16 16 CYS H H 1 9.458 0010 . . . . . . A 16 CYS H . 31079 1 134 . 1 . 1 16 16 CYS HA H 1 4.485 0009 . . . . . . A 16 CYS HA . 31079 1 135 . 1 . 1 16 16 CYS HB2 H 1 3.074 0001 . . . . . . A 16 CYS HB2 . 31079 1 136 . 1 . 1 16 16 CYS HB3 H 1 2.515 0001 . . . . . . A 16 CYS HB3 . 31079 1 137 . 1 . 1 16 16 CYS C C 13 172.596 0000 . . . . . . A 16 CYS C . 31079 1 138 . 1 . 1 16 16 CYS CA C 13 55.029 0076 . . . . . . A 16 CYS CA . 31079 1 139 . 1 . 1 16 16 CYS CB C 13 40.218 0094 . . . . . . A 16 CYS CB . 31079 1 140 . 1 . 1 16 16 CYS N N 15 122.570 0055 . . . . . . A 16 CYS N . 31079 1 141 . 1 . 1 17 17 GLY H H 1 8.531 0006 . . . . . . A 17 GLY H . 31079 1 142 . 1 . 1 17 17 GLY HA2 H 1 4.271 0006 . . . . . . A 17 GLY HA2 . 31079 1 143 . 1 . 1 17 17 GLY HA3 H 1 3.653 0002 . . . . . . A 17 GLY HA3 . 31079 1 144 . 1 . 1 17 17 GLY C C 13 171.764 0000 . . . . . . A 17 GLY C . 31079 1 145 . 1 . 1 17 17 GLY CA C 13 44.850 0006 . . . . . . A 17 GLY CA . 31079 1 146 . 1 . 1 17 17 GLY N N 15 110.945 0023 . . . . . . A 17 GLY N . 31079 1 147 . 1 . 1 18 18 GLU H H 1 8.600 0020 . . . . . . A 18 GLU H . 31079 1 148 . 1 . 1 18 18 GLU HA H 1 4.143 0009 . . . . . . A 18 GLU HA . 31079 1 149 . 1 . 1 18 18 GLU HB2 H 1 2.035 0002 . . . . . . A 18 GLU HB2 . 31079 1 150 . 1 . 1 18 18 GLU HB3 H 1 1.968 0001 . . . . . . A 18 GLU HB3 . 31079 1 151 . 1 . 1 18 18 GLU HG2 H 1 2.349 0001 . . . . . . A 18 GLU HG2 . 31079 1 152 . 1 . 1 18 18 GLU C C 13 174.204 0000 . . . . . . A 18 GLU C . 31079 1 153 . 1 . 1 18 18 GLU CA C 13 58.243 0094 . . . . . . A 18 GLU CA . 31079 1 154 . 1 . 1 18 18 GLU CB C 13 29.688 0054 . . . . . . A 18 GLU CB . 31079 1 155 . 1 . 1 18 18 GLU N N 15 122.668 0046 . . . . . . A 18 GLU N . 31079 1 156 . 1 . 1 19 19 ALA H H 1 8.555 0021 . . . . . . A 19 ALA H . 31079 1 157 . 1 . 1 19 19 ALA HA H 1 4.446 0059 . . . . . . A 19 ALA HA . 31079 1 158 . 1 . 1 19 19 ALA HB1 H 1 1.310 0029 . . . . . . A 19 ALA HB1 . 31079 1 159 . 1 . 1 19 19 ALA HB2 H 1 1.310 0029 . . . . . . A 19 ALA HB2 . 31079 1 160 . 1 . 1 19 19 ALA HB3 H 1 1.310 0029 . . . . . . A 19 ALA HB3 . 31079 1 161 . 1 . 1 19 19 ALA C C 13 173.832 0000 . . . . . . A 19 ALA C . 31079 1 162 . 1 . 1 19 19 ALA CA C 13 51.391 0056 . . . . . . A 19 ALA CA . 31079 1 163 . 1 . 1 19 19 ALA CB C 13 18.351 0032 . . . . . . A 19 ALA CB . 31079 1 164 . 1 . 1 19 19 ALA N N 15 122.523 0028 . . . . . . A 19 ALA N . 31079 1 165 . 1 . 1 20 20 SER H H 1 7.276 0006 . . . . . . A 20 SER H . 31079 1 166 . 1 . 1 20 20 SER HA H 1 4.639 0004 . . . . . . A 20 SER HA . 31079 1 167 . 1 . 1 20 20 SER HB2 H 1 3.700 0047 . . . . . . A 20 SER HB2 . 31079 1 168 . 1 . 1 20 20 SER HB3 H 1 3.538 0057 . . . . . . A 20 SER HB3 . 31079 1 169 . 1 . 1 20 20 SER C C 13 169.547 0000 . . . . . . A 20 SER C . 31079 1 170 . 1 . 1 20 20 SER CA C 13 58.339 0106 . . . . . . A 20 SER CA . 31079 1 171 . 1 . 1 20 20 SER CB C 13 63.972 0051 . . . . . . A 20 SER CB . 31079 1 172 . 1 . 1 20 20 SER N N 15 115.774 0047 . . . . . . A 20 SER N . 31079 1 173 . 1 . 1 21 21 MET H H 1 8.461 0006 . . . . . . A 21 MET H . 31079 1 174 . 1 . 1 21 21 MET HB2 H 1 1.917 0000 . . . . . . A 21 MET HB2 . 31079 1 175 . 1 . 1 21 21 MET HB3 H 1 1.855 0000 . . . . . . A 21 MET HB3 . 31079 1 176 . 1 . 1 21 21 MET HG2 H 1 2.410 0002 . . . . . . A 21 MET HG2 . 31079 1 177 . 1 . 1 21 21 MET C C 13 170.796 0000 . . . . . . A 21 MET C . 31079 1 178 . 1 . 1 21 21 MET CA C 13 53.771 0012 . . . . . . A 21 MET CA . 31079 1 179 . 1 . 1 21 21 MET CB C 13 36.470 0032 . . . . . . A 21 MET CB . 31079 1 180 . 1 . 1 21 21 MET N N 15 118.029 0088 . . . . . . A 21 MET N . 31079 1 181 . 1 . 1 22 22 CYS H H 1 8.487 0012 . . . . . . A 22 CYS H . 31079 1 182 . 1 . 1 22 22 CYS HA H 1 4.935 0000 . . . . . . A 22 CYS HA . 31079 1 183 . 1 . 1 22 22 CYS HB2 H 1 2.654 0001 . . . . . . A 22 CYS HB2 . 31079 1 184 . 1 . 1 22 22 CYS HB3 H 1 2.485 0001 . . . . . . A 22 CYS HB3 . 31079 1 185 . 1 . 1 22 22 CYS C C 13 171.131 0000 . . . . . . A 22 CYS C . 31079 1 186 . 1 . 1 22 22 CYS CA C 13 54.984 0100 . . . . . . A 22 CYS CA . 31079 1 187 . 1 . 1 22 22 CYS CB C 13 39.489 0019 . . . . . . A 22 CYS CB . 31079 1 188 . 1 . 1 22 22 CYS N N 15 123.921 0057 . . . . . . A 22 CYS N . 31079 1 189 . 1 . 1 23 23 SER H H 1 8.631 0014 . . . . . . A 23 SER H . 31079 1 190 . 1 . 1 23 23 SER HA H 1 4.661 0000 . . . . . . A 23 SER HA . 31079 1 191 . 1 . 1 23 23 SER HB2 H 1 3.784 0011 . . . . . . A 23 SER HB2 . 31079 1 192 . 1 . 1 23 23 SER HB3 H 1 3.547 0007 . . . . . . A 23 SER HB3 . 31079 1 193 . 1 . 1 23 23 SER C C 13 170.620 0000 . . . . . . A 23 SER C . 31079 1 194 . 1 . 1 23 23 SER CA C 13 57.362 0035 . . . . . . A 23 SER CA . 31079 1 195 . 1 . 1 23 23 SER CB C 13 65.693 0056 . . . . . . A 23 SER CB . 31079 1 196 . 1 . 1 23 23 SER N N 15 124.131 0059 . . . . . . A 23 SER N . 31079 1 197 . 1 . 1 24 24 LYS H H 1 8.698 0011 . . . . . . A 24 LYS H . 31079 1 198 . 1 . 1 24 24 LYS HA H 1 4.296 0000 . . . . . . A 24 LYS HA . 31079 1 199 . 1 . 1 24 24 LYS HB2 H 1 1.801 0002 . . . . . . A 24 LYS HB2 . 31079 1 200 . 1 . 1 24 24 LYS HG2 H 1 1.340 0117 . . . . . . A 24 LYS HG2 . 31079 1 201 . 1 . 1 24 24 LYS HG3 H 1 0.964 0001 . . . . . . A 24 LYS HG3 . 31079 1 202 . 1 . 1 24 24 LYS HD3 H 1 1.593 0012 . . . . . . A 24 LYS HD3 . 31079 1 203 . 1 . 1 24 24 LYS HE2 H 1 2.979 0000 . . . . . . A 24 LYS HE2 . 31079 1 204 . 1 . 1 24 24 LYS C C 13 173.935 0000 . . . . . . A 24 LYS C . 31079 1 205 . 1 . 1 24 24 LYS CA C 13 56.985 0095 . . . . . . A 24 LYS CA . 31079 1 206 . 1 . 1 24 24 LYS CB C 13 33.046 0029 . . . . . . A 24 LYS CB . 31079 1 207 . 1 . 1 24 24 LYS N N 15 126.751 0037 . . . . . . A 24 LYS N . 31079 1 208 . 1 . 1 25 25 GLY H H 1 8.554 0018 . . . . . . A 25 GLY H . 31079 1 209 . 1 . 1 25 25 GLY HA2 H 1 4.469 0019 . . . . . . A 25 GLY HA2 . 31079 1 210 . 1 . 1 25 25 GLY HA3 H 1 3.954 0001 . . . . . . A 25 GLY HA3 . 31079 1 211 . 1 . 1 25 25 GLY C C 13 172.798 0000 . . . . . . A 25 GLY C . 31079 1 212 . 1 . 1 25 25 GLY CA C 13 44.043 0048 . . . . . . A 25 GLY CA . 31079 1 213 . 1 . 1 25 25 GLY N N 15 114.910 0027 . . . . . . A 25 GLY N . 31079 1 214 . 1 . 1 26 26 ALA H H 1 8.832 0014 . . . . . . A 26 ALA H . 31079 1 215 . 1 . 1 26 26 ALA HA H 1 4.090 0011 . . . . . . A 26 ALA HA . 31079 1 216 . 1 . 1 26 26 ALA HB1 H 1 1.418 0000 . . . . . . A 26 ALA HB1 . 31079 1 217 . 1 . 1 26 26 ALA HB2 H 1 1.418 0000 . . . . . . A 26 ALA HB2 . 31079 1 218 . 1 . 1 26 26 ALA HB3 H 1 1.418 0000 . . . . . . A 26 ALA HB3 . 31079 1 219 . 1 . 1 26 26 ALA C C 13 175.589 0000 . . . . . . A 26 ALA C . 31079 1 220 . 1 . 1 26 26 ALA CA C 13 54.672 0067 . . . . . . A 26 ALA CA . 31079 1 221 . 1 . 1 26 26 ALA CB C 13 18.358 0058 . . . . . . A 26 ALA CB . 31079 1 222 . 1 . 1 26 26 ALA N N 15 124.405 0026 . . . . . . A 26 ALA N . 31079 1 223 . 1 . 1 27 27 ASP H H 1 8.192 0007 . . . . . . A 27 ASP H . 31079 1 224 . 1 . 1 27 27 ASP HA H 1 4.467 0011 . . . . . . A 27 ASP HA . 31079 1 225 . 1 . 1 27 27 ASP HB2 H 1 2.982 0003 . . . . . . A 27 ASP HB2 . 31079 1 226 . 1 . 1 27 27 ASP HB3 H 1 2.671 0003 . . . . . . A 27 ASP HB3 . 31079 1 227 . 1 . 1 27 27 ASP C C 13 174.321 0000 . . . . . . A 27 ASP C . 31079 1 228 . 1 . 1 27 27 ASP CA C 13 53.177 0112 . . . . . . A 27 ASP CA . 31079 1 229 . 1 . 1 27 27 ASP CB C 13 39.960 0127 . . . . . . A 27 ASP CB . 31079 1 230 . 1 . 1 27 27 ASP N N 15 114.702 0117 . . . . . . A 27 ASP N . 31079 1 231 . 1 . 1 28 28 GLY H H 1 8.103 0007 . . . . . . A 28 GLY H . 31079 1 232 . 1 . 1 28 28 GLY HA2 H 1 4.250 0001 . . . . . . A 28 GLY HA2 . 31079 1 233 . 1 . 1 28 28 GLY HA3 H 1 3.495 0001 . . . . . . A 28 GLY HA3 . 31079 1 234 . 1 . 1 28 28 GLY C C 13 171.044 0000 . . . . . . A 28 GLY C . 31079 1 235 . 1 . 1 28 28 GLY CA C 13 45.466 0055 . . . . . . A 28 GLY CA . 31079 1 236 . 1 . 1 28 28 GLY N N 15 107.442 0031 . . . . . . A 28 GLY N . 31079 1 237 . 1 . 1 29 29 LYS H H 1 7.824 0016 . . . . . . A 29 LYS H . 31079 1 238 . 1 . 1 29 29 LYS HA H 1 4.385 0015 . . . . . . A 29 LYS HA . 31079 1 239 . 1 . 1 29 29 LYS HB2 H 1 1.847 0000 . . . . . . A 29 LYS HB2 . 31079 1 240 . 1 . 1 29 29 LYS HB3 H 1 1.622 0000 . . . . . . A 29 LYS HB3 . 31079 1 241 . 1 . 1 29 29 LYS HG2 H 1 1.276 0000 . . . . . . A 29 LYS HG2 . 31079 1 242 . 1 . 1 29 29 LYS HG3 H 1 1.168 0000 . . . . . . A 29 LYS HG3 . 31079 1 243 . 1 . 1 29 29 LYS HD2 H 1 1.632 0000 . . . . . . A 29 LYS HD2 . 31079 1 244 . 1 . 1 29 29 LYS HE2 H 1 2.893 0026 . . . . . . A 29 LYS HE2 . 31079 1 245 . 1 . 1 29 29 LYS C C 13 173.759 0000 . . . . . . A 29 LYS C . 31079 1 246 . 1 . 1 29 29 LYS CA C 13 55.892 0033 . . . . . . A 29 LYS CA . 31079 1 247 . 1 . 1 29 29 LYS CB C 13 32.857 0032 . . . . . . A 29 LYS CB . 31079 1 248 . 1 . 1 29 29 LYS N N 15 121.089 0035 . . . . . . A 29 LYS N . 31079 1 249 . 1 . 1 30 30 LYS H H 1 8.428 0010 . . . . . . A 30 LYS H . 31079 1 250 . 1 . 1 30 30 LYS HA H 1 4.958 0005 . . . . . . A 30 LYS HA . 31079 1 251 . 1 . 1 30 30 LYS HB2 H 1 1.849 0000 . . . . . . A 30 LYS HB2 . 31079 1 252 . 1 . 1 30 30 LYS HB3 H 1 1.746 0009 . . . . . . A 30 LYS HB3 . 31079 1 253 . 1 . 1 30 30 LYS HG2 H 1 1.282 0000 . . . . . . A 30 LYS HG2 . 31079 1 254 . 1 . 1 30 30 LYS HG3 H 1 0.955 0011 . . . . . . A 30 LYS HG3 . 31079 1 255 . 1 . 1 30 30 LYS HD3 H 1 1.498 0007 . . . . . . A 30 LYS HD3 . 31079 1 256 . 1 . 1 30 30 LYS HE2 H 1 2.900 0000 . . . . . . A 30 LYS HE2 . 31079 1 257 . 1 . 1 30 30 LYS C C 13 174.358 0000 . . . . . . A 30 LYS C . 31079 1 258 . 1 . 1 30 30 LYS CA C 13 56.188 0070 . . . . . . A 30 LYS CA . 31079 1 259 . 1 . 1 30 30 LYS CB C 13 33.414 0063 . . . . . . A 30 LYS CB . 31079 1 260 . 1 . 1 30 30 LYS N N 15 124.089 0058 . . . . . . A 30 LYS N . 31079 1 261 . 1 . 1 31 31 THR H H 1 8.433 0010 . . . . . . A 31 THR H . 31079 1 262 . 1 . 1 31 31 THR HA H 1 5.184 0013 . . . . . . A 31 THR HA . 31079 1 263 . 1 . 1 31 31 THR HG21 H 1 0.905 0034 . . . . . . A 31 THR HG21 . 31079 1 264 . 1 . 1 31 31 THR HG22 H 1 0.905 0034 . . . . . . A 31 THR HG22 . 31079 1 265 . 1 . 1 31 31 THR HG23 H 1 0.905 0034 . . . . . . A 31 THR HG23 . 31079 1 266 . 1 . 1 31 31 THR C C 13 172.542 0000 . . . . . . A 31 THR C . 31079 1 267 . 1 . 1 31 31 THR CA C 13 59.896 0068 . . . . . . A 31 THR CA . 31079 1 268 . 1 . 1 31 31 THR CB C 13 73.736 0024 . . . . . . A 31 THR CB . 31079 1 269 . 1 . 1 31 31 THR N N 15 114.083 0129 . . . . . . A 31 THR N . 31079 1 270 . 1 . 1 32 32 CYS H H 1 8.625 0014 . . . . . . A 32 CYS H . 31079 1 271 . 1 . 1 32 32 CYS HA H 1 4.818 0001 . . . . . . A 32 CYS HA . 31079 1 272 . 1 . 1 32 32 CYS HB2 H 1 3.269 0006 . . . . . . A 32 CYS HB2 . 31079 1 273 . 1 . 1 32 32 CYS HB3 H 1 2.615 0003 . . . . . . A 32 CYS HB3 . 31079 1 274 . 1 . 1 32 32 CYS C C 13 172.573 0000 . . . . . . A 32 CYS C . 31079 1 275 . 1 . 1 32 32 CYS CA C 13 56.230 0083 . . . . . . A 32 CYS CA . 31079 1 276 . 1 . 1 32 32 CYS CB C 13 40.338 0026 . . . . . . A 32 CYS CB . 31079 1 277 . 1 . 1 32 32 CYS N N 15 118.256 0012 . . . . . . A 32 CYS N . 31079 1 278 . 1 . 1 33 33 MET H H 1 9.397 0013 . . . . . . A 33 MET H . 31079 1 279 . 1 . 1 33 33 MET HA H 1 4.915 0007 . . . . . . A 33 MET HA . 31079 1 280 . 1 . 1 33 33 MET HB2 H 1 2.052 0002 . . . . . . A 33 MET HB2 . 31079 1 281 . 1 . 1 33 33 MET HG2 H 1 2.622 0008 . . . . . . A 33 MET HG2 . 31079 1 282 . 1 . 1 33 33 MET HG3 H 1 2.495 0005 . . . . . . A 33 MET HG3 . 31079 1 283 . 1 . 1 33 33 MET C C 13 172.433 0000 . . . . . . A 33 MET C . 31079 1 284 . 1 . 1 33 33 MET CA C 13 54.066 0036 . . . . . . A 33 MET CA . 31079 1 285 . 1 . 1 33 33 MET CB C 13 33.583 0032 . . . . . . A 33 MET CB . 31079 1 286 . 1 . 1 33 33 MET N N 15 124.970 0032 . . . . . . A 33 MET N . 31079 1 287 . 1 . 1 34 34 ILE H H 1 8.632 0012 . . . . . . A 34 ILE H . 31079 1 288 . 1 . 1 34 34 ILE HA H 1 4.313 0008 . . . . . . A 34 ILE HA . 31079 1 289 . 1 . 1 34 34 ILE HB H 1 1.967 0008 . . . . . . A 34 ILE HB . 31079 1 290 . 1 . 1 34 34 ILE HG12 H 1 1.362 0032 . . . . . . A 34 ILE HG12 . 31079 1 291 . 1 . 1 34 34 ILE HG21 H 1 0.868 0004 . . . . . . A 34 ILE HG21 . 31079 1 292 . 1 . 1 34 34 ILE HG22 H 1 0.868 0004 . . . . . . A 34 ILE HG22 . 31079 1 293 . 1 . 1 34 34 ILE HG23 H 1 0.868 0004 . . . . . . A 34 ILE HG23 . 31079 1 294 . 1 . 1 34 34 ILE C C 13 173.340 0000 . . . . . . A 34 ILE C . 31079 1 295 . 1 . 1 34 34 ILE CA C 13 59.810 0048 . . . . . . A 34 ILE CA . 31079 1 296 . 1 . 1 34 34 ILE CB C 13 37.736 0044 . . . . . . A 34 ILE CB . 31079 1 297 . 1 . 1 34 34 ILE N N 15 124.678 0049 . . . . . . A 34 ILE N . 31079 1 298 . 1 . 1 35 35 ASP H H 1 8.431 0008 . . . . . . A 35 ASP H . 31079 1 299 . 1 . 1 35 35 ASP HA H 1 4.497 0008 . . . . . . A 35 ASP HA . 31079 1 300 . 1 . 1 35 35 ASP HB2 H 1 2.699 0010 . . . . . . A 35 ASP HB2 . 31079 1 301 . 1 . 1 35 35 ASP HB3 H 1 2.578 0001 . . . . . . A 35 ASP HB3 . 31079 1 302 . 1 . 1 35 35 ASP C C 13 173.151 0000 . . . . . . A 35 ASP C . 31079 1 303 . 1 . 1 35 35 ASP CA C 13 54.292 0126 . . . . . . A 35 ASP CA . 31079 1 304 . 1 . 1 35 35 ASP CB C 13 40.980 0075 . . . . . . A 35 ASP CB . 31079 1 305 . 1 . 1 35 35 ASP N N 15 125.235 0138 . . . . . . A 35 ASP N . 31079 1 306 . 1 . 1 36 36 LYS H H 1 8.198 0007 . . . . . . A 36 LYS H . 31079 1 307 . 1 . 1 36 36 LYS HA H 1 4.338 0140 . . . . . . A 36 LYS HA . 31079 1 308 . 1 . 1 36 36 LYS HB2 H 1 1.720 0002 . . . . . . A 36 LYS HB2 . 31079 1 309 . 1 . 1 36 36 LYS HB3 H 1 1.636 0001 . . . . . . A 36 LYS HB3 . 31079 1 310 . 1 . 1 36 36 LYS HG3 H 1 1.298 0004 . . . . . . A 36 LYS HG3 . 31079 1 311 . 1 . 1 36 36 LYS HE2 H 1 2.656 0000 . . . . . . A 36 LYS HE2 . 31079 1 312 . 1 . 1 36 36 LYS C C 13 173.564 0000 . . . . . . A 36 LYS C . 31079 1 313 . 1 . 1 36 36 LYS CA C 13 56.427 0124 . . . . . . A 36 LYS CA . 31079 1 314 . 1 . 1 36 36 LYS CB C 13 32.871 0054 . . . . . . A 36 LYS CB . 31079 1 315 . 1 . 1 36 36 LYS N N 15 122.516 0096 . . . . . . A 36 LYS N . 31079 1 316 . 1 . 1 37 37 LEU H H 1 8.177 0023 . . . . . . A 37 LEU H . 31079 1 317 . 1 . 1 37 37 LEU HA H 1 4.178 0008 . . . . . . A 37 LEU HA . 31079 1 318 . 1 . 1 37 37 LEU HB2 H 1 1.457 0009 . . . . . . A 37 LEU HB2 . 31079 1 319 . 1 . 1 37 37 LEU HG H 1 1.359 0022 . . . . . . A 37 LEU HG . 31079 1 320 . 1 . 1 37 37 LEU HD11 H 1 0.856 0006 . . . . . . A 37 LEU HD11 . 31079 1 321 . 1 . 1 37 37 LEU HD12 H 1 0.856 0006 . . . . . . A 37 LEU HD12 . 31079 1 322 . 1 . 1 37 37 LEU HD13 H 1 0.856 0006 . . . . . . A 37 LEU HD13 . 31079 1 323 . 1 . 1 37 37 LEU HD21 H 1 0.745 0002 . . . . . . A 37 LEU HD21 . 31079 1 324 . 1 . 1 37 37 LEU HD22 H 1 0.745 0002 . . . . . . A 37 LEU HD22 . 31079 1 325 . 1 . 1 37 37 LEU HD23 H 1 0.745 0002 . . . . . . A 37 LEU HD23 . 31079 1 326 . 1 . 1 37 37 LEU C C 13 174.336 0000 . . . . . . A 37 LEU C . 31079 1 327 . 1 . 1 37 37 LEU CA C 13 55.580 0032 . . . . . . A 37 LEU CA . 31079 1 328 . 1 . 1 37 37 LEU CB C 13 41.914 0037 . . . . . . A 37 LEU CB . 31079 1 329 . 1 . 1 37 37 LEU N N 15 121.882 0090 . . . . . . A 37 LEU N . 31079 1 330 . 1 . 1 38 38 TRP H H 1 7.892 0016 . . . . . . A 38 TRP H . 31079 1 331 . 1 . 1 38 38 TRP HA H 1 4.662 0002 . . . . . . A 38 TRP HA . 31079 1 332 . 1 . 1 38 38 TRP HB2 H 1 3.345 0011 . . . . . . A 38 TRP HB2 . 31079 1 333 . 1 . 1 38 38 TRP HB3 H 1 3.185 0001 . . . . . . A 38 TRP HB3 . 31079 1 334 . 1 . 1 38 38 TRP HD1 H 1 7.204 0007 . . . . . . A 38 TRP HD1 . 31079 1 335 . 1 . 1 38 38 TRP HE1 H 1 10.098 0015 . . . . . . A 38 TRP HE1 . 31079 1 336 . 1 . 1 38 38 TRP HE3 H 1 7.615 0007 . . . . . . A 38 TRP HE3 . 31079 1 337 . 1 . 1 38 38 TRP HZ2 H 1 7.459 0014 . . . . . . A 38 TRP HZ2 . 31079 1 338 . 1 . 1 38 38 TRP HZ3 H 1 7.146 0013 . . . . . . A 38 TRP HZ3 . 31079 1 339 . 1 . 1 38 38 TRP HH2 H 1 7.205 0000 . . . . . . A 38 TRP HH2 . 31079 1 340 . 1 . 1 38 38 TRP C C 13 172.800 0000 . . . . . . A 38 TRP C . 31079 1 341 . 1 . 1 38 38 TRP CA C 13 56.988 0048 . . . . . . A 38 TRP CA . 31079 1 342 . 1 . 1 38 38 TRP CB C 13 29.773 0033 . . . . . . A 38 TRP CB . 31079 1 343 . 1 . 1 38 38 TRP N N 15 120.657 0038 . . . . . . A 38 TRP N . 31079 1 344 . 1 . 1 38 38 TRP NE1 N 15 129.080 0000 . . . . . . A 38 TRP NE1 . 31079 1 345 . 1 . 1 39 39 GLY H H 1 7.687 0010 . . . . . . A 39 GLY H . 31079 1 346 . 1 . 1 39 39 GLY HA2 H 1 3.701 0017 . . . . . . A 39 GLY HA2 . 31079 1 347 . 1 . 1 39 39 GLY HA3 H 1 3.596 0008 . . . . . . A 39 GLY HA3 . 31079 1 348 . 1 . 1 39 39 GLY CA C 13 46.102 0000 . . . . . . A 39 GLY CA . 31079 1 349 . 1 . 1 39 39 GLY N N 15 115.891 0111 . . . . . . A 39 GLY N . 31079 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 31079 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 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 # Number of peaks 691 #FORMAT cyana3D #INAME 1 H #INAME 2 h #CYANAFORMAT Hh 1 3.854 8.617 1 U 1.14e+06 0 e 0 1 2 0 2 4.448 9.063 1 U 4.21e+05 0 e 0 7 6 0 3 4.781 9.055 1 U 1.3e+06 0 e 0 3 6 0 4 1.902 9.058 1 U 6.91e+05 0 e 0 8 6 0 5 1.800 9.056 1 U 4.23e+05 0 e 0 9 6 0 6 1.688 9.060 1 U 1.4e+05 0 e 0 10 6 0 7 1.580 9.059 1 U 3.38e+05 0 e 0 12 6 0 8 1.481 9.055 1 U 3.58e+05 0 e 0 13 6 0 9 2.971 9.057 1 U 7.75e+05 0 e 0 5 6 0 10 3.128 9.058 1 U 5.35e+05 0 e 0 4 6 0 11 3.131 8.615 1 U 3.56e+05 0 e 0 4 2 0 12 2.968 8.612 1 U 2.77e+05 0 e 0 5 2 0 13 4.152 8.395 1 U 8.71e+05 0 e 0 15 14 0 14 3.619 8.396 1 U 1.32e+06 0 e 0 16 14 0 15 4.453 8.395 1 U 2.14e+06 0 e 0 7 14 0 16 3.663 8.193 1 U 1.18e+06 0 e 0 18 17 0 17 3.623 8.192 1 U 2.06e+06 0 e 0 16 17 0 18 4.150 8.192 1 U 2.29e+06 0 e 0 15 17 0 19 2.418 8.192 1 U 4.36e+05 0 e 0 23 17 0 20 2.223 8.191 1 U 3.76e+05 0 e 0 24 17 0 21 2.079 8.191 1 U 1.52e+06 0 e 0 19 17 0 22 1.772 8.191 1 U 2.13e+06 0 e 0 20 17 0 23 4.795 7.666 1 U 1.73e+06 0 e 0 32 39 0 24 3.584 3.910 1 U 2.69e+06 0 e 0 36 35 0 25 4.582 3.911 1 U 2e+06 0 e 0 30 35 0 26 4.589 3.581 1 U 7.39e+05 0 e 0 30 36 0 27 2.973 3.129 1 U 2.17e+06 0 e 0 5 4 0 28 4.785 3.115 1 U 1.57e+06 0 e 0 3 4 0 29 4.779 2.979 1 U 1.41e+06 0 e 0 3 5 0 30 2.383 3.911 1 U 2.12e+05 0 e 0 33 35 0 31 2.054 3.911 1 U 7.03e+05 0 e 0 37 35 0 32 1.958 3.911 1 U 6.68e+05 0 e 0 38 35 0 33 1.791 3.914 1 U 4.03e+05 0 e 0 34 35 0 34 1.370 3.912 1 U 8.79e+05 0 e 0 31 35 0 35 1.370 3.581 1 U 4.48e+05 0 e 0 31 36 0 36 1.788 3.581 1 U 1.54e+05 0 e 0 34 36 0 37 1.957 3.582 1 U 4.03e+05 0 e 0 38 36 0 38 2.058 3.581 1 U 4.56e+05 0 e 0 37 36 0 39 2.383 3.579 1 U 1.78e+05 0 e 0 33 36 0 40 3.621 4.147 1 U 1.39e+06 0 e 0 16 15 0 41 1.905 4.442 1 U 1.81e+05 0 e 0 8 7 0 42 1.791 4.449 1 U 2.54e+05 0 e 0 9 7 0 43 1.609 4.452 1 U 2.05e+05 0 e 0 12 7 0 44 1.486 4.443 1 U 1.37e+05 0 e 0 13 7 0 45 4.449 1.697 1 U 3.28e+05 0 e 0 7 10 0 46 1.814 1.889 1 U 4.02e+06 0 e 0 9 8 0 47 2.441 3.662 1 U 1.9e+05 0 e 0 23 18 0 48 2.238 3.661 1 U 2.33e+05 0 e 0 24 18 0 49 2.073 3.661 1 U 4.91e+05 0 e 0 19 18 0 50 1.767 3.660 1 U 4.38e+05 0 e 0 20 18 0 51 1.361 4.588 1 U 2.2e+05 0 e 0 31 30 0 52 3.216 4.178 1 U 2.74e+05 0 e 0 27 26 0 53 2.975 4.176 1 U 6.06e+05 0 e 0 28 26 0 54 2.981 3.214 1 U 3.91e+06 0 e 0 28 27 0 55 4.177 9.296 1 U 1.68e+06 0 e 0 26 25 0 56 3.650 9.296 1 U 2.21e+06 0 e 0 18 25 0 57 3.240 9.295 1 U 4.24e+05 0 e 0 27 25 0 58 2.978 9.297 1 U 2.87e+05 0 e 0 28 25 0 59 1.775 9.293 1 U 1.96e+05 0 e 0 20 25 0 60 2.079 9.297 1 U 2.67e+05 0 e 0 19 25 0 61 2.228 9.297 1 U 2.47e+05 0 e 0 24 25 0 62 2.414 9.296 1 U 2.41e+05 0 e 0 23 25 0 63 1.489 8.397 1 U 2.94e+05 0 e 0 13 14 0 64 1.583 8.393 1 U 2.54e+05 0 e 0 12 14 0 65 1.706 8.395 1 U 4.58e+05 0 e 0 10 14 0 66 1.801 8.395 1 U 7.5e+05 0 e 0 9 14 0 67 1.899 8.394 1 U 3.23e+05 0 e 0 8 14 0 68 3.227 7.666 1 U 2.72e+05 0 e 0 41 39 0 69 3.147 7.667 1 U 2.43e+05 0 e 0 42 39 0 70 2.386 7.673 1 U 4.66e+05 0 e 0 33 39 0 71 1.798 7.673 1 U 4e+05 0 e 0 34 39 0 72 1.373 8.017 1 U 2.09e+06 0 e 0 31 29 0 73 3.240 8.012 1 U 8.04e+05 0 e 0 27 29 0 74 2.997 8.012 1 U 3.35e+05 0 e 0 28 29 0 75 3.832 9.127 1 U 6.24e+05 0 e 0 45 43 0 76 4.544 9.126 1 U 4.37e+05 0 e 0 44 43 0 77 3.219 9.126 1 U 4.34e+05 0 e 0 41 43 0 78 3.126 9.126 1 U 5.29e+05 0 e 0 42 43 0 79 4.837 9.127 1 U 6.91e+05 0 e 0 40 43 0 80 4.782 8.616 1 U 1.08e+06 0 e 0 3 2 0 81 6.992 7.792 1 U 4.63e+06 0 e 0 22 21 0 82 8.016 9.295 1 U 5.45e+05 0 e 0 29 25 0 83 8.617 9.058 1 U 8.9e+04 0 e 0 2 6 0 84 8.410 9.059 1 U 8.83e+04 0 e 0 14 6 0 85 6.985 9.297 1 U 1.43e+05 0 e 0 22 25 0 86 7.792 9.295 1 U 2.02e+05 0 e 0 21 25 0 87 8.191 9.295 1 U 2.06e+05 0 e 0 17 25 0 88 4.851 7.667 1 U 5.55e+05 0 e 0 40 39 0 89 4.845 3.123 1 U 6.13e+05 0 e 0 40 42 0 90 4.840 3.226 1 U 5.08e+05 0 e 0 40 41 0 91 4.542 3.830 1 U 1.73e+06 0 e 0 44 45 0 92 1.799 2.997 1 U 1.86e+05 0 e 0 9 11 0 93 1.703 2.997 1 U 2.87e+05 0 e 0 10 11 0 94 1.566 2.998 1 U 3.88e+05 0 e 0 12 11 0 95 1.899 1.651 1 U 1.75e+05 0 e 0 8 10 0 96 1.471 3.001 1 U 3.06e+05 0 e 0 13 11 0 97 1.460 1.802 1 U 1.09e+06 0 e 0 13 9 0 98 2.240 2.423 1 U 1.28e+06 0 e 0 24 23 0 99 2.079 2.229 1 U 8.7e+05 0 e 0 19 24 0 100 1.769 2.227 1 U 8.63e+05 0 e 0 20 24 0 101 1.775 2.069 1 U 1.57e+06 0 e 0 20 19 0 102 1.791 2.068 1 U 1.32e+06 0 e 0 34 37 0 103 1.799 1.956 1 U 2.81e+06 0 e 0 34 38 0 104 1.799 2.386 1 U 2.74e+06 0 e 0 34 33 0 105 4.578 8.013 1 U 9.53e+05 0 e 0 30 29 0 106 4.740 8.009 1 U 4.27e+05 0 e 0 47 46 0 107 4.179 8.013 1 U 5.3e+05 0 e 0 26 29 0 108 3.835 8.008 1 U 6.16e+05 0 e 0 45 46 0 109 4.549 8.008 1 U 6e+05 0 e 0 44 46 0 110 1.957 8.013 1 U 2.59e+05 0 e 0 48 46 0 111 2.076 8.013 1 U 1.11e+05 0 e 0 19 29 0 112 1.802 8.011 1 U 4.48e+05 0 e 0 49 46 0 113 1.615 8.012 1 U 1.55e+05 0 e 0 50 46 0 114 1.140 8.008 1 U 1.98e+05 0 e 0 54 46 0 115 2.227 8.011 1 U 8.08e+04 0 e 0 24 29 0 116 2.423 8.014 1 U 1.13e+05 0 e 0 23 29 0 117 2.415 7.792 1 U 6.19e+05 0 e 0 23 21 0 118 2.225 7.793 1 U 7.9e+05 0 e 0 24 21 0 119 2.089 7.793 1 U 1.55e+05 0 e 0 19 21 0 120 1.775 7.794 1 U 1.72e+05 0 e 0 20 21 0 121 1.767 6.989 1 U 7.48e+04 0 e 0 20 22 0 122 2.079 6.989 1 U 1.22e+05 0 e 0 19 22 0 123 2.228 6.990 1 U 4.34e+05 0 e 0 24 22 0 124 2.417 6.991 1 U 3.2e+05 0 e 0 23 22 0 125 3.653 6.991 1 U 1.31e+05 0 e 0 18 22 0 126 3.651 7.794 1 U 1.65e+05 0 e 0 18 21 0 127 3.126 3.226 1 U 1.71e+06 0 e 0 42 41 0 128 4.853 9.271 1 U 3.06e+05 0 e 0 57 56 0 129 4.746 9.271 1 U 1.28e+06 0 e 0 47 56 0 130 4.032 9.271 1 U 3.49e+05 0 e 0 58 56 0 131 3.930 9.271 1 U 8.31e+05 0 e 0 59 56 0 132 1.963 9.272 1 U 3.67e+05 0 e 0 48 56 0 133 1.802 9.272 1 U 4.08e+05 0 e 0 49 56 0 134 1.637 9.267 1 U 9.47e+04 0 e 0 50 56 0 135 1.145 9.275 1 U 7.99e+04 0 e 0 54 56 0 136 1.442 8.010 1 U 2.77e+05 0 e 0 53 46 0 137 4.142 8.183 1 U 2.07e+06 0 e 0 61 60 0 138 3.930 8.181 1 U 7.26e+05 0 e 0 59 60 0 139 4.041 8.182 1 U 3.87e+05 0 e 0 58 60 0 140 1.958 8.184 1 U 4.91e+05 0 e 0 48 60 0 141 1.144 8.182 1 U 3.62e+05 0 e 0 54 60 0 142 1.772 8.182 1 U 1.84e+06 0 e 0 62 60 0 143 1.648 8.183 1 U 3.23e+05 0 e 0 63 60 0 144 1.457 8.183 1 U 9.21e+05 0 e 0 65 60 0 145 4.359 7.813 1 U 7.43e+05 0 e 0 68 67 0 146 3.006 7.815 1 U 9.27e+05 0 e 0 69 67 0 147 2.728 7.815 1 U 6.39e+05 0 e 0 70 67 0 148 4.142 7.816 1 U 4.58e+05 0 e 0 61 67 0 149 3.002 4.353 1 U 4.2e+05 0 e 0 69 68 0 150 2.732 4.353 1 U 4.46e+05 0 e 0 70 68 0 151 2.724 3.004 1 U 1.7e+06 0 e 0 70 69 0 152 5.054 2.929 1 U 3.51e+05 0 e 0 72 73 0 153 5.052 2.801 1 U 3.63e+05 0 e 0 72 74 0 154 2.936 2.800 1 U 1.46e+06 0 e 0 73 74 0 155 5.053 7.857 1 U 4.3e+05 0 e 0 72 71 0 156 4.361 7.860 1 U 4.39e+05 0 e 0 68 71 0 157 3.929 7.856 1 U 2.08e+05 0 e 0 59 71 0 158 3.934 7.815 1 U 1.81e+05 0 e 0 59 67 0 159 3.013 7.860 1 U 4.06e+05 0 e 0 69 71 0 160 2.806 7.861 1 U 8.83e+05 0 e 0 74 71 0 161 2.730 7.860 1 U 2.96e+05 0 e 0 70 71 0 162 2.923 7.858 1 U 5.06e+05 0 e 0 73 71 0 163 1.449 7.815 1 U 2.69e+05 0 e 0 65 67 0 164 1.661 7.815 1 U 1.52e+05 0 e 0 63 67 0 165 1.791 7.816 1 U 3.88e+05 0 e 0 62 67 0 166 4.419 9.473 1 U 5.96e+05 0 e 0 76 75 0 167 2.464 9.474 1 U 7.49e+05 0 e 0 78 75 0 168 2.805 9.473 1 U 2.77e+05 0 e 0 74 75 0 169 5.054 9.474 1 U 1.86e+06 0 e 0 72 75 0 170 5.056 9.054 1 U 6.32e+05 0 e 0 72 6 0 171 3.004 9.122 1 U 2.63e+05 0 e 0 69 43 0 172 2.735 9.125 1 U 1.32e+05 0 e 0 70 43 0 173 3.002 9.474 1 U 8.06e+05 0 e 0 77 75 0 174 2.931 9.473 1 U 5.51e+05 0 e 0 73 75 0 175 4.416 2.996 1 U 8.47e+05 0 e 0 76 77 0 176 2.474 2.997 1 U 1.35e+06 0 e 0 78 77 0 177 4.419 2.463 1 U 4.55e+05 0 e 0 76 78 0 178 9.058 9.474 1 U 4.78e+05 0 e 0 6 75 0 179 7.857 9.474 1 U 1.47e+05 0 e 0 71 75 0 180 8.009 9.119 1 U 1.54e+06 0 e 0 46 43 0 181 4.244 8.561 1 U 2.54e+06 0 e 0 80 79 0 182 3.595 8.561 1 U 9.79e+05 0 e 0 81 79 0 183 2.994 8.556 1 U 5.33e+05 0 e 0 77 79 0 184 4.416 8.554 1 U 2.14e+06 0 e 0 76 79 0 185 2.467 8.555 1 U 2.84e+05 0 e 0 78 79 0 186 4.094 8.634 1 U 8.11e+05 0 e 0 83 82 0 187 2.294 8.634 1 U 5.75e+05 0 e 0 86 82 0 188 1.997 8.634 1 U 1.2e+06 0 e 0 84 82 0 189 1.926 8.633 1 U 1.42e+06 0 e 0 85 82 0 190 4.243 8.632 1 U 1.16e+06 0 e 0 80 82 0 191 3.596 8.635 1 U 1.49e+06 0 e 0 81 82 0 192 1.257 8.594 1 U 6.74e+05 0 e 0 89 87 0 193 4.461 8.597 1 U 6.07e+05 0 e 0 88 87 0 194 1.257 7.258 1 U 4.18e+05 0 e 0 89 90 0 195 3.534 7.258 1 U 8.1e+05 0 e 0 93 90 0 196 3.699 7.257 1 U 5.33e+05 0 e 0 92 90 0 197 4.460 7.257 1 U 8.91e+05 0 e 0 88 90 0 198 2.291 8.595 1 U 1.18e+05 0 e 0 86 87 0 199 4.095 8.602 1 U 3.42e+05 0 e 0 83 87 0 200 1.834 8.512 1 U 3.84e+05 0 e 0 97 99 0 201 1.888 8.508 1 U 3.52e+05 0 e 0 96 99 0 202 2.000 8.595 1 U 3.32e+05 0 e 0 84 87 0 203 1.930 8.594 1 U 2.83e+05 0 e 0 85 87 0 204 2.455 8.510 1 U 5.32e+05 0 e 0 102 99 0 205 2.385 8.420 1 U 3.9e+05 0 e 0 98 94 0 206 1.875 8.429 1 U 3.39e+05 0 e 0 96 94 0 207 1.821 8.428 1 U 4.86e+05 0 e 0 97 94 0 208 2.387 8.514 1 U 2.37e+05 0 e 0 98 99 0 209 2.626 8.508 1 U 6.82e+05 0 e 0 101 99 0 210 3.930 8.511 1 U 7.72e+05 0 e 0 59 99 0 211 4.775 8.418 1 U 5.15e+05 0 e 0 95 94 0 212 4.773 8.509 1 U 1.61e+06 0 e 0 95 99 0 213 4.651 8.617 1 U 6.76e+05 0 e 0 104 103 0 214 3.764 8.606 1 U 4.87e+05 0 e 0 105 103 0 215 3.513 8.608 1 U 5.89e+05 0 e 0 106 103 0 216 2.630 8.606 1 U 3.57e+05 0 e 0 101 103 0 217 2.454 8.618 1 U 4.12e+05 0 e 0 102 103 0 218 4.036 8.514 1 U 3.52e+05 0 e 0 58 99 0 219 3.534 8.419 1 U 3.87e+05 0 e 0 93 94 0 220 3.698 8.430 1 U 6.12e+05 0 e 0 92 94 0 221 4.580 7.258 1 U 6.72e+05 0 e 0 91 90 0 222 4.583 8.425 1 U 1.53e+06 0 e 0 91 94 0 223 4.883 8.514 1 U 3.81e+05 0 e 0 100 99 0 224 4.249 8.778 1 U 4.22e+05 0 e 0 108 107 0 225 4.645 8.776 1 U 2.28e+06 0 e 0 104 107 0 226 3.766 8.777 1 U 2.66e+05 0 e 0 105 107 0 227 3.510 8.776 1 U 2.37e+05 0 e 0 106 107 0 228 4.423 8.562 1 U 2.31e+06 0 e 0 117 116 0 229 3.933 8.561 1 U 1.06e+06 0 e 0 118 116 0 230 4.064 8.875 1 U 9.68e+05 0 e 0 120 119 0 231 3.933 8.875 1 U 1.59e+06 0 e 0 118 119 0 232 4.433 8.875 1 U 1.65e+06 0 e 0 117 119 0 233 1.770 8.775 1 U 7.41e+05 0 e 0 109 107 0 234 1.648 8.776 1 U 1.38e+05 0 e 0 110 107 0 235 1.544 8.776 1 U 6.93e+05 0 e 0 111 107 0 236 1.428 8.777 1 U 1.08e+05 0 e 0 113 107 0 237 1.387 8.876 1 U 2.5e+06 0 e 0 121 119 0 238 4.445 8.161 1 U 1.19e+06 0 e 0 123 122 0 239 4.061 8.161 1 U 5.82e+05 0 e 0 120 122 0 240 2.943 8.161 1 U 4.06e+05 0 e 0 124 122 0 241 2.624 8.167 1 U 5.91e+05 0 e 0 125 122 0 242 1.389 8.164 1 U 7.26e+05 0 e 0 121 122 0 243 1.366 8.395 1 U 6.34e+05 0 e 0 31 14 0 244 1.361 9.052 1 U 1.32e+05 0 e 0 31 6 0 245 4.217 8.095 1 U 1.1e+06 0 e 0 127 126 0 246 3.465 8.095 1 U 1.34e+06 0 e 0 128 126 0 247 2.945 8.096 1 U 1.72e+05 0 e 0 124 126 0 248 2.623 8.099 1 U 1.49e+05 0 e 0 125 126 0 249 4.444 8.096 1 U 4.48e+05 0 e 0 123 126 0 250 1.574 7.845 1 U 1.82e+05 0 e 0 132 129 0 251 1.232 7.842 1 U 6.37e+05 0 e 0 134 129 0 252 1.148 7.815 1 U 2.99e+05 0 e 0 54 67 0 253 1.830 7.846 1 U 9.84e+05 0 e 0 131 129 0 254 0.905 8.478 1 U 3.06e+05 0 e 0 143 136 0 255 0.845 8.398 1 U 4.04e+05 0 e 0 148 145 0 256 0.906 8.397 1 U 2.33e+05 0 e 0 143 145 0 257 3.254 8.602 1 U 8.89e+05 0 e 0 151 149 0 258 2.566 8.600 1 U 5.39e+05 0 e 0 152 149 0 259 1.177 8.780 1 U 1.63e+05 0 e 0 114 107 0 260 0.902 8.773 1 U 9.02e+04 0 e 0 143 107 0 261 0.847 7.666 1 U 3.57e+05 0 e 0 148 39 0 262 5.174 7.666 1 U 6.98e+05 0 e 0 146 39 0 263 3.634 8.601 1 U 1.37e+06 0 e 0 147 149 0 264 5.173 8.600 1 U 1.8e+06 0 e 0 146 149 0 265 5.177 8.405 1 U 4.03e+05 0 e 0 146 145 0 266 4.935 8.480 1 U 4.31e+05 0 e 0 137 136 0 267 4.928 8.397 1 U 1.89e+06 0 e 0 137 145 0 268 4.365 7.842 1 U 6.12e+05 0 e 0 130 129 0 269 5.179 8.014 1 U 1.26e+05 0 e 0 146 29 0 270 4.880 8.616 1 U 2.64e+06 0 e 0 100 103 0 271 3.258 9.394 1 U 1.87e+05 0 e 0 151 153 0 272 2.570 9.295 1 U 1.75e+05 0 e 0 152 25 0 273 2.619 9.271 1 U 2.73e+05 0 e 0 101 56 0 274 2.454 9.270 1 U 1.92e+05 0 e 0 102 56 0 275 2.454 9.396 1 U 2.75e+05 0 e 0 157 153 0 276 2.627 9.399 1 U 2.46e+05 0 e 0 155 153 0 277 3.498 9.399 1 U 4.6e+04 0 e 0 93 153 0 278 4.795 9.394 1 U 1.24e+06 0 e 0 150 153 0 279 4.890 9.399 1 U 5.23e+05 0 e 0 154 153 0 280 4.609 7.912 1 U 4.36e+05 0 e 0 183 182 0 281 4.164 7.915 1 U 8.93e+05 0 e 0 177 182 0 282 3.643 8.014 1 U 5.4e+05 0 e 0 18 29 0 283 2.649 8.241 1 U 2.85e+05 0 e 0 167 169 0 284 2.512 8.244 1 U 2.62e+05 0 e 0 168 169 0 285 2.650 8.452 1 U 7.67e+05 0 e 0 167 165 0 286 2.507 8.453 1 U 7.97e+05 0 e 0 168 165 0 287 4.270 8.452 1 U 2e+06 0 e 0 159 165 0 288 4.441 8.243 1 U 2.09e+06 0 e 0 166 169 0 289 3.466 7.841 1 U 2.93e+05 0 e 0 128 129 0 290 3.326 7.915 1 U 4.86e+05 0 e 0 184 182 0 291 3.155 7.917 1 U 6.11e+05 0 e 0 185 182 0 292 2.566 8.014 1 U 3.04e+05 0 e 0 152 29 0 293 3.242 8.006 1 U 6.65e+05 0 e 0 151 29 0 294 4.368 8.477 1 U 2.39e+06 0 e 0 130 136 0 295 4.445 8.453 1 U 1.07e+06 0 e 0 166 165 0 296 4.170 8.243 1 U 1.32e+06 0 e 0 170 169 0 297 4.167 8.230 1 U 2.19e+06 0 e 0 170 176 0 298 4.163 8.220 1 U 2.29e+06 0 e 0 177 176 0 299 4.224 7.843 1 U 3.3e+05 0 e 0 127 129 0 300 4.615 7.667 1 U 9.32e+05 0 e 0 183 192 0 301 4.925 8.775 1 U 1.21e+05 0 e 0 137 107 0 302 6.992 8.627 1 U 1.42e+05 0 e 0 22 158 0 303 7.268 8.595 1 U 4.19e+05 0 e 0 90 87 0 304 7.258 8.425 1 U 1.58e+05 0 e 0 90 94 0 305 8.014 8.599 1 U 2.96e+05 0 e 0 29 149 0 306 8.164 8.875 1 U 8.31e+05 0 e 0 122 119 0 307 7.824 9.121 1 U 1.03e+05 0 e 0 67 43 0 308 8.186 9.272 1 U 3.74e+05 0 e 0 60 56 0 309 8.016 9.273 1 U 1.97e+05 0 e 0 46 56 0 310 7.824 9.273 1 U 1.3e+05 0 e 0 67 56 0 311 8.426 9.397 1 U 2.83e+05 0 e 0 94 153 0 312 8.564 9.473 1 U 1.46e+05 0 e 0 79 75 0 313 7.844 8.480 1 U 1.54e+05 0 e 0 129 136 0 314 7.847 8.560 1 U 1.9e+05 0 e 0 129 116 0 315 7.674 7.917 1 U 2.65e+05 0 e 0 192 182 0 316 7.920 8.222 1 U 6.22e+05 0 e 0 182 176 0 317 7.824 8.004 1 U 2.15e+05 0 e 0 67 46 0 318 7.805 8.628 1 U 9.89e+04 0 e 0 21 158 0 319 8.562 8.875 1 U 2.72e+05 0 e 0 116 119 0 320 8.516 9.273 1 U 1.02e+05 0 e 0 99 56 0 321 8.192 8.396 1 U 2.34e+05 0 e 0 17 14 0 322 7.847 8.094 1 U 8.8e+05 0 e 0 129 126 0 323 7.821 8.182 1 U 7.02e+05 0 e 0 67 60 0 324 0.838 9.295 1 U 2.48e+05 0 e 0 164 25 0 325 0.829 9.474 1 U 4.82e+05 0 e 0 164 75 0 326 2.026 9.400 1 U 7.75e+05 0 e 0 156 153 0 327 1.427 9.274 1 U 9.8e+04 0 e 0 53 56 0 328 0.851 8.627 1 U 6.08e+05 0 e 0 164 158 0 329 0.838 8.452 1 U 9.92e+05 0 e 0 164 165 0 330 0.829 8.192 1 U 6.05e+05 0 e 0 164 17 0 331 0.840 8.015 1 U 1.76e+05 0 e 0 148 29 0 332 1.549 8.560 1 U 1.97e+05 0 e 0 111 116 0 333 0.845 8.242 1 U 2.13e+05 0 e 0 164 169 0 334 0.715 8.224 1 U 1.26e+05 0 e 0 180 176 0 335 0.803 8.224 1 U 1.81e+05 0 e 0 179 176 0 336 1.453 8.221 1 U 9.05e+05 0 e 0 178 176 0 337 1.328 8.225 1 U 8.45e+05 0 e 0 181 176 0 338 1.277 8.244 1 U 6.92e+05 0 e 0 174 169 0 339 1.459 7.916 1 U 1.93e+05 0 e 0 178 182 0 340 1.424 8.560 1 U 2.31e+05 0 e 0 113 116 0 341 1.274 8.451 1 U 2.38e+05 0 e 0 163 165 0 342 1.357 8.451 1 U 1.88e+05 0 e 0 162 165 0 343 1.482 8.478 1 U 5.17e+05 0 e 0 142 136 0 344 1.363 8.630 1 U 4.34e+05 0 e 0 162 158 0 345 1.274 8.628 1 U 4.8e+05 0 e 0 163 158 0 346 1.290 8.193 1 U 3.09e+05 0 e 0 163 17 0 347 1.616 8.242 1 U 7.51e+05 0 e 0 172 169 0 348 1.702 8.244 1 U 5.58e+05 0 e 0 171 169 0 349 2.019 8.428 1 U 3.5e+05 0 e 0 156 94 0 350 1.958 8.451 1 U 4.37e+05 0 e 0 160 165 0 351 1.837 8.482 1 U 1.26e+06 0 e 0 138 136 0 352 1.722 8.481 1 U 5.62e+05 0 e 0 139 136 0 353 1.590 8.478 1 U 2.46e+05 0 e 0 140 136 0 354 1.226 8.476 1 U 2.39e+05 0 e 0 134 136 0 355 1.965 7.814 1 U 1.75e+05 0 e 0 48 67 0 356 1.181 8.557 1 U 1.99e+05 0 e 0 114 116 0 357 0.717 7.920 1 U 7.51e+04 0 e 0 180 182 0 358 3.469 8.166 1 U 1.42e+05 0 e 0 128 122 0 359 1.903 9.473 1 U 2.72e+05 0 e 0 8 75 0 360 3.125 9.473 1 U 2.86e+05 0 e 0 4 75 0 361 1.485 8.390 1 U 2.73e+05 0 e 0 142 145 0 362 3.534 7.675 1 U 5.37e+05 0 e 0 194 192 0 363 3.671 7.669 1 U 7.24e+05 0 e 0 193 192 0 364 4.162 7.667 1 U 1.27e+05 0 e 0 170 192 0 365 3.328 7.670 1 U 1.59e+05 0 e 0 184 192 0 366 3.124 8.004 1 U 4.13e+05 0 e 0 42 46 0 367 3.619 8.013 1 U 4.06e+05 0 e 0 147 29 0 368 1.331 7.914 1 U 2.04e+05 0 e 0 181 182 0 369 3.149 7.673 1 U 2.34e+05 0 e 0 185 192 0 370 1.616 8.221 1 U 2.82e+05 0 e 0 172 176 0 371 1.706 8.224 1 U 3.22e+05 0 e 0 171 176 0 372 1.277 8.220 1 U 6e+05 0 e 0 174 176 0 373 0.848 8.604 1 U 6.99e+05 0 e 0 148 149 0 374 1.997 7.259 1 U 1.03e+05 0 e 0 84 90 0 375 4.838 8.009 1 U 3.46e+05 0 e 0 40 46 0 376 4.880 6.989 1 U 6.06e+05 0 e 0 154 22 0 377 2.022 6.990 1 U 2.37e+05 0 e 0 156 22 0 378 2.016 7.792 1 U 1.93e+05 0 e 0 156 21 0 379 4.877 7.791 1 U 3.05e+05 0 e 0 154 21 0 380 4.096 7.258 1 U 1.68e+05 0 e 0 83 90 0 381 4.255 7.256 1 U 1.72e+05 0 e 0 159 90 0 382 2.790 8.430 1 U 1.09e+05 0 e 0 74 94 0 383 4.183 6.991 1 U 9.12e+04 0 e 0 26 22 0 384 3.699 8.442 1 U 3.74e+05 0 e 0 92 165 0 385 3.539 8.452 1 U 1.19e+05 0 e 0 93 165 0 386 4.147 7.857 1 U 3.35e+05 0 e 0 61 71 0 387 4.784 9.474 1 U 2.39e+05 0 e 0 3 75 0 388 4.883 9.296 1 U 1.48e+05 0 e 0 154 25 0 389 5.178 9.292 1 U 1.01e+05 0 e 0 146 25 0 390 7.188 10.111 1 U 1.68e+06 0 e 0 186 187 0 391 4.156 9.473 1 U 1.27e+05 0 e 0 15 75 0 392 3.607 9.472 1 U 1.09e+05 0 e 0 16 75 0 393 4.928 8.558 1 U 3.84e+05 0 e 0 137 116 0 394 4.275 8.629 1 U 6.92e+05 0 e 0 159 158 0 395 4.762 9.127 1 U 1.38e+05 0 e 0 47 43 0 396 4.579 8.453 1 U 6.48e+05 0 e 0 91 165 0 397 7.668 8.600 1 U 1.42e+05 0 e 0 39 149 0 398 8.414 9.472 1 U 9.29e+04 0 e 0 14 75 0 399 8.616 9.404 1 U 3.54e+05 0 e 0 103 153 0 400 7.264 8.628 1 U 1.69e+05 0 e 0 90 82 0 401 7.264 8.452 1 U 9.28e+04 0 e 0 90 165 0 402 8.240 8.454 1 U 4.11e+05 0 e 0 169 165 0 403 7.424 10.110 1 U 6.01e+05 0 e 0 190 187 0 404 8.407 8.609 1 U 5.37e+05 0 e 0 145 103 0 405 8.611 9.296 1 U 2.35e+05 0 e 0 149 25 0 406 8.589 8.777 1 U 1.92e+05 0 e 0 116 107 0 407 7.184 7.914 1 U 1.12e+05 0 e 0 186 182 0 408 8.084 8.163 1 U 8.83e+05 0 e 0 126 122 0 409 7.591 7.425 1 U 1.62e+05 0 e 0 188 190 0 410 7.107 7.601 1 U 1.58e+06 0 e 0 191 188 0 411 7.175 7.419 1 U 1.96e+06 0 e 0 189 190 0 412 7.111 7.418 1 U 1.72e+05 0 e 0 191 190 0 413 7.175 7.604 1 U 1.8e+05 0 e 0 189 188 0 414 7.104 7.163 1 U 2.36e+06 0 e 0 191 189 0 415 7.840 8.163 1 U 2.71e+05 0 e 0 129 122 0 416 4.609 7.187 1 U 4.02e+05 0 e 0 183 186 0 417 4.615 7.594 1 U 4.73e+05 0 e 0 183 188 0 418 3.326 7.589 1 U 4.18e+05 0 e 0 184 188 0 419 3.155 7.600 1 U 3.34e+05 0 e 0 185 188 0 420 3.328 7.186 1 U 5.71e+05 0 e 0 184 186 0 421 3.155 7.186 1 U 5.84e+05 0 e 0 185 186 0 422 4.163 7.796 1 U 1.9e+05 0 e 0 26 21 0 423 0.834 7.261 1 U 9.24e+04 0 e 0 164 90 0 424 4.929 4.244 1 U 7.43e+05 0 e 0 137 108 0 425 4.591 4.264 1 U 2.81e+05 0 e 0 91 159 0 426 2.625 3.927 1 U 1.37e+06 0 e 0 101 59 0 427 2.455 3.927 1 U 1.8e+06 0 e 0 102 59 0 428 2.455 4.031 1 U 4.77e+05 0 e 0 102 58 0 429 2.628 4.031 1 U 3.11e+05 0 e 0 101 58 0 430 3.467 4.216 1 U 6.73e+05 0 e 0 128 127 0 431 4.437 3.932 1 U 1.15e+06 0 e 0 117 118 0 432 3.936 4.033 1 U 4.57e+06 0 e 0 59 58 0 433 2.286 4.091 1 U 6.92e+05 0 e 0 86 83 0 434 1.996 4.091 1 U 1.13e+06 0 e 0 84 83 0 435 1.940 4.088 1 U 1.04e+06 0 e 0 85 83 0 436 1.958 4.256 1 U 3.9e+05 0 e 0 160 159 0 437 0.721 4.160 1 U 5.8e+05 0 e 0 180 177 0 438 0.843 4.264 1 U 1.17e+06 0 e 0 164 159 0 439 1.185 4.241 1 U 3.59e+05 0 e 0 114 108 0 440 1.302 4.161 1 U 1.21e+06 0 e 0 174 170 0 441 1.457 4.150 1 U 1.02e+06 0 e 0 178 177 0 442 3.153 3.319 1 U 3.85e+06 0 e 0 185 184 0 443 2.567 3.247 1 U 1.14e+06 0 e 0 152 151 0 444 3.214 7.808 1 U 1.04e+05 0 e 0 41 67 0 445 3.125 7.813 1 U 1.63e+05 0 e 0 42 67 0 446 2.818 7.254 1 U 1.1e+05 0 e 0 74 90 0 447 2.529 7.258 1 U 9.75e+04 0 e 0 168 90 0 448 1.372 9.294 1 U 2.71e+05 0 e 0 162 25 0 449 0.834 9.397 1 U 1.05e+05 0 e 0 164 153 0 450 1.795 9.475 1 U 1.24e+05 0 e 0 9 75 0 451 1.364 9.398 1 U 8.64e+04 0 e 0 162 153 0 452 3.530 3.675 1 U 3.07e+06 0 e 0 194 193 0 453 2.804 3.692 1 U 2.53e+05 0 e 0 74 92 0 454 2.936 3.693 1 U 2.59e+05 0 e 0 73 92 0 455 2.798 3.538 1 U 1.93e+05 0 e 0 74 93 0 456 2.939 3.536 1 U 1.73e+05 0 e 0 73 93 0 457 4.608 4.159 1 U 1.98e+05 0 e 0 183 177 0 458 3.599 4.238 1 U 1.41e+06 0 e 0 81 80 0 459 4.771 3.927 1 U 1.37e+06 0 e 0 95 59 0 460 4.774 4.033 1 U 7.15e+05 0 e 0 95 58 0 461 3.927 8.093 1 U 1.25e+05 0 e 0 118 126 0 462 0.836 7.853 1 U 8.7e+04 0 e 0 164 71 0 463 1.348 7.738 1 U 8.23e+04 0 e 0 162 21 0 464 2.650 7.258 1 U 6.84e+04 0 e 0 167 90 0 465 2.939 7.253 1 U 5.27e+04 0 e 0 73 90 0 466 7.851 9.047 1 U 8.94e+04 0 e 0 71 6 0 467 3.673 9.388 1 U 8.84e+04 0 e 0 92 153 0 468 2.959 9.399 1 U 8.09e+04 0 e 0 73 153 0 469 2.831 9.400 1 U 6.36e+04 0 e 0 74 153 0 470 4.614 3.312 1 U 5.52e+05 0 e 0 183 184 0 471 4.618 3.148 1 U 4.01e+05 0 e 0 183 185 0 472 0.845 3.631 1 U 1.51e+06 0 e 0 148 147 0 473 1.384 4.058 1 U 2.38e+06 0 e 0 121 120 0 474 1.224 4.363 1 U 3.08e+05 0 e 0 134 130 0 475 0.895 4.245 1 U 4.81e+05 0 e 0 143 108 0 476 1.774 4.238 1 U 5.43e+05 0 e 0 109 108 0 477 1.143 3.831 1 U 1.19e+05 0 e 0 54 45 0 478 1.417 3.827 1 U 1.72e+05 0 e 0 53 45 0 479 0.848 3.910 1 U 1.86e+05 0 e 0 148 35 0 480 0.837 3.695 1 U 3.73e+05 0 e 0 164 92 0 481 0.844 3.536 1 U 2.13e+05 0 e 0 164 93 0 482 2.022 2.626 1 U 9.76e+05 0 e 0 156 155 0 483 2.463 2.626 1 U 4.39e+06 0 e 0 157 155 0 484 2.623 2.944 1 U 4.34e+05 0 e 0 125 124 0 485 1.264 4.468 1 U 4.99e+05 0 e 0 89 88 0 486 1.384 4.446 1 U 1.71e+05 0 e 0 121 123 0 487 3.517 3.767 1 U 1.44e+06 0 e 0 106 105 0 488 1.807 4.361 1 U 6.12e+05 0 e 0 131 130 0 489 2.631 3.767 1 U 1.52e+05 0 e 0 155 105 0 490 2.456 3.763 1 U 1.75e+05 0 e 0 157 105 0 491 2.022 3.761 1 U 2.6e+05 0 e 0 156 105 0 492 2.022 3.516 1 U 2.48e+05 0 e 0 156 106 0 493 2.467 3.511 1 U 2.35e+05 0 e 0 157 106 0 494 2.634 3.507 1 U 9.9e+04 0 e 0 155 106 0 495 0.833 2.801 1 U 3.15e+05 0 e 0 164 74 0 496 0.837 3.245 1 U 3.23e+05 0 e 0 164 151 0 497 2.733 3.213 1 U 3.48e+05 0 e 0 70 41 0 498 2.733 3.121 1 U 1.82e+05 0 e 0 70 42 0 499 1.362 3.247 1 U 2.33e+05 0 e 0 162 151 0 500 1.355 3.644 1 U 3.11e+05 0 e 0 162 18 0 501 1.296 3.644 1 U 2.69e+05 0 e 0 163 18 0 502 0.844 3.645 1 U 8.58e+05 0 e 0 164 18 0 503 0.837 2.985 1 U 3.46e+05 0 e 0 164 77 0 504 4.789 2.561 1 U 1.08e+05 0 e 0 150 152 0 505 4.796 3.264 1 U 1.49e+05 0 e 0 150 151 0 506 4.880 2.623 1 U 4.83e+05 0 e 0 100 101 0 507 4.880 2.454 1 U 4.84e+05 0 e 0 100 102 0 508 2.631 2.455 1 U 3.86e+06 0 e 0 101 102 0 509 4.785 2.382 1 U 9.19e+05 0 e 0 95 98 0 510 4.782 1.888 1 U 4.39e+05 0 e 0 95 96 0 511 4.771 1.811 1 U 8.38e+05 0 e 0 95 97 0 512 2.386 1.881 1 U 6.97e+05 0 e 0 98 96 0 513 2.383 1.820 1 U 1.28e+06 0 e 0 98 97 0 514 1.902 1.811 1 U 3.74e+06 0 e 0 96 97 0 515 4.778 3.852 1 U 3.07e+05 0 e 0 3 1 0 516 4.646 3.765 1 U 4.68e+05 0 e 0 104 105 0 517 4.643 3.511 1 U 5.2e+05 0 e 0 104 106 0 518 2.463 3.120 1 U 2.08e+05 0 e 0 78 4 0 519 4.268 8.423 1 U 4.48e+05 0 e 0 159 94 0 520 3.932 8.162 1 U 3.25e+05 0 e 0 118 122 0 521 2.729 9.058 1 U 8.89e+04 0 e 0 70 6 0 522 1.417 9.121 1 U 1.07e+05 0 e 0 53 43 0 523 1.792 9.120 1 U 1.24e+05 0 e 0 49 43 0 524 1.778 8.558 1 U 2.23e+05 0 e 0 109 116 0 525 1.584 8.398 1 U 2.33e+05 0 e 0 140 145 0 526 1.588 8.485 1 U 2.6e+05 0 e 0 132 136 0 527 1.708 8.401 1 U 4.88e+05 0 e 0 139 145 0 528 3.917 8.012 1 U 2.63e+05 0 e 0 35 29 0 529 8.106 8.556 1 U 6.83e+04 0 e 0 126 116 0 530 4.061 8.093 1 U 2.34e+05 0 e 0 120 126 0 531 1.394 8.094 1 U 1.89e+05 0 e 0 121 126 0 532 2.948 8.428 1 U 6.68e+04 0 e 0 73 94 0 533 9.116 7.664 1 U 1.27e+05 0 e 0 43 39 0 534 4.159 1.455 1 U 8.62e+05 0 e 0 177 178 0 535 1.316 4.161 1 U 1.13e+06 0 e 0 181 177 0 536 1.448 1.318 1 U 3.3e+06 0 e 0 178 181 0 537 1.452 0.791 1 U 6.66e+05 0 e 0 178 179 0 538 1.456 0.713 1 U 3.68e+05 0 e 0 178 180 0 539 1.325 0.710 1 U 1.44e+06 0 e 0 181 180 0 540 1.332 0.788 1 U 1.98e+06 0 e 0 181 179 0 541 0.698 0.793 1 U 1.34e+06 0 e 0 180 179 0 542 4.161 1.695 1 U 5.75e+05 0 e 0 170 171 0 543 4.161 1.609 1 U 4.71e+05 0 e 0 170 172 0 544 1.705 1.609 1 U 4.64e+06 0 e 0 171 172 0 545 1.271 1.694 1 U 3.63e+05 0 e 0 174 171 0 546 1.268 1.608 1 U 3.92e+05 0 e 0 174 172 0 547 4.445 2.654 1 U 7.21e+05 0 e 0 166 167 0 548 4.445 2.509 1 U 6.16e+05 0 e 0 166 168 0 549 2.650 2.506 1 U 2.27e+06 0 e 0 167 168 0 550 4.266 1.300 1 U 1.95e+05 0 e 0 159 163 0 551 4.266 1.359 1 U 2.52e+05 0 e 0 159 162 0 552 0.845 1.948 1 U 1.3e+06 0 e 0 164 160 0 553 0.831 1.373 1 U 1.35e+06 0 e 0 161 162 0 554 0.831 1.302 1 U 1.07e+06 0 e 0 161 163 0 555 1.305 1.950 1 U 4.35e+05 0 e 0 163 160 0 556 1.370 1.950 1 U 6.83e+05 0 e 0 162 160 0 557 4.882 2.631 1 U 3.62e+05 0 e 0 154 155 0 558 4.882 2.466 1 U 6.22e+05 0 e 0 154 157 0 559 4.885 2.023 1 U 6.89e+05 0 e 0 154 156 0 560 1.904 2.996 1 U 1.11e+05 0 e 0 8 11 0 561 2.019 2.461 1 U 1.06e+06 0 e 0 156 157 0 562 0.844 5.178 1 U 2e+05 0 e 0 148 146 0 563 4.933 0.910 1 U 2.12e+05 0 e 0 137 143 0 564 4.936 1.493 1 U 2.03e+05 0 e 0 137 142 0 565 4.933 1.593 1 U 1.69e+05 0 e 0 137 140 0 566 4.933 1.719 1 U 3.27e+05 0 e 0 137 139 0 567 4.927 1.826 1 U 2.38e+05 0 e 0 137 138 0 568 3.644 5.168 1 U 2.67e+05 0 e 0 147 146 0 569 4.581 3.696 1 U 5.66e+05 0 e 0 91 92 0 570 4.584 3.538 1 U 4.78e+05 0 e 0 91 93 0 571 3.676 3.534 1 U 5.38e+06 0 e 0 92 93 0 572 4.794 3.632 1 U 1.96e+05 0 e 0 32 147 0 573 4.431 4.243 1 U 4.83e+05 0 e 0 117 108 0 574 0.911 1.486 1 U 1.11e+06 0 e 0 143 142 0 575 1.160 1.417 1 U 1.96e+06 0 e 0 54 53 0 576 1.157 1.631 1 U 7.36e+05 0 e 0 54 50 0 577 0.914 1.597 1 U 7.21e+05 0 e 0 143 140 0 578 0.911 1.716 1 U 4.21e+05 0 e 0 143 139 0 579 0.908 1.833 1 U 1.54e+05 0 e 0 143 138 0 580 1.827 1.715 1 U 3.37e+06 0 e 0 138 139 0 581 1.833 1.597 1 U 1.22e+06 0 e 0 138 140 0 582 1.830 1.486 1 U 9.38e+05 0 e 0 138 142 0 583 1.489 1.719 1 U 1.09e+06 0 e 0 142 139 0 584 1.489 1.597 1 U 2.76e+06 0 e 0 142 140 0 585 1.597 1.717 1 U 2.75e+06 0 e 0 140 139 0 586 4.371 1.586 1 U 2.34e+05 0 e 0 130 132 0 587 1.594 1.810 1 U 1.44e+06 0 e 0 132 131 0 588 1.234 1.809 1 U 7.65e+05 0 e 0 134 131 0 589 1.583 1.236 1 U 3.53e+05 0 e 0 132 134 0 590 2.627 4.443 1 U 6.52e+05 0 e 0 125 123 0 591 2.942 4.442 1 U 5.88e+05 0 e 0 124 123 0 592 4.584 2.052 1 U 2.48e+05 0 e 0 30 37 0 593 3.594 3.719 1 U 4.27e+06 0 e 0 81 92 0 594 4.458 1.253 1 U 2.37e+06 0 e 0 88 89 0 595 0.828 4.152 1 U 5.4e+05 0 e 0 161 15 0 596 0.833 2.932 1 U 2.86e+05 0 e 0 164 73 0 597 4.783 7.861 1 U 9.46e+04 0 e 0 3 71 0 598 1.619 3.827 1 U 1.5e+05 0 e 0 50 45 0 599 1.799 3.827 1 U 9.71e+04 0 e 0 49 45 0 600 1.972 9.119 1 U 8.33e+04 0 e 0 48 43 0 601 0.837 2.560 1 U 1.79e+05 0 e 0 164 152 0 602 0.832 2.463 1 U 3.73e+05 0 e 0 164 78 0 603 0.841 2.398 1 U 1.95e+05 0 e 0 148 33 0 604 4.790 0.846 1 U 6.67e+05 0 e 0 32 148 0 605 4.160 0.793 1 U 3.33e+05 0 e 0 177 179 0 606 8.019 8.189 1 U 1.34e+05 0 e 0 46 60 0 607 2.560 9.397 1 U 2.26e+05 0 e 0 152 153 0 608 3.258 9.295 1 U 3.52e+05 0 e 0 151 25 0 609 4.587 2.504 1 U 6.81e+04 0 e 0 91 168 0 610 0.900 8.558 1 U 1.5e+05 0 e 0 143 116 0 611 0.848 8.557 1 U 1.56e+05 0 e 0 148 116 0 612 1.801 8.184 1 U 1.89e+06 0 e 0 49 60 0 613 1.812 8.479 1 U 1.29e+06 0 e 0 131 136 0 614 1.619 8.180 1 U 2.83e+05 0 e 0 50 60 0 615 2.726 8.008 1 U 1.52e+05 0 e 0 70 46 0 616 3.005 8.007 1 U 3.35e+05 0 e 0 69 46 0 617 1.890 7.863 1 U 1.61e+05 0 e 0 8 71 0 618 7.913 0.794 1 U 1.07e+05 0 e 0 182 179 0 619 4.582 1.255 1 U 1.56e+05 0 e 0 91 89 0 620 4.583 0.846 1 U 2.77e+05 0 e 0 91 164 0 621 4.436 0.844 1 U 2.84e+05 0 e 0 117 148 0 622 4.749 1.418 1 U 1.82e+05 0 e 0 47 53 0 623 4.747 1.150 1 U 9.69e+04 0 e 0 47 54 0 624 4.747 1.622 1 U 1.53e+05 0 e 0 47 50 0 625 4.753 1.804 1 U 7.66e+05 0 e 0 47 49 0 626 4.751 1.959 1 U 5.83e+05 0 e 0 47 48 0 627 1.961 1.804 1 U 2.86e+06 0 e 0 48 49 0 628 1.624 1.964 1 U 4.82e+05 0 e 0 50 48 0 629 1.423 1.964 1 U 5.36e+05 0 e 0 53 48 0 630 1.963 1.136 1 U 9.71e+04 0 e 0 48 54 0 631 1.187 3.464 1 U -5.41e+04 0 e 0 114 128 0 632 1.425 3.464 1 U 1.78e+04 0 e 0 113 128 0 633 1.641 3.464 1 U -1.52e+04 0 e 0 110 128 0 634 1.777 3.459 1 U 9.02e+03 0 e 0 109 128 0 635 1.276 2.826 1 U 1.54e+05 0 e 0 174 173 0 636 1.245 2.886 1 U 2.6e+05 0 e 0 134 133 0 637 4.811 5.172 1 U 1.67e+05 0 e 0 32 146 0 638 8.391 3.612 1 U 1.4e+05 0 e 0 145 147 0 639 0.848 1.800 1 U 2.95e+05 0 e 0 148 34 0 640 1.996 2.288 1 U 1.16e+06 0 e 0 84 86 0 641 1.935 2.288 1 U 7.27e+05 0 e 0 85 86 0 642 1.440 2.945 1 U 3.07e+05 0 e 0 113 112 0 643 4.421 3.129 1 U 4.26e+05 0 e 0 76 4 0 644 5.059 2.998 1 U 1.27e+05 0 e 0 72 77 0 645 5.173 2.382 1 U 1.23e+05 0 e 0 146 33 0 646 5.059 2.463 1 U 1.09e+05 0 e 0 72 78 0 647 1.949 2.065 1 U 2.48e+06 0 e 0 38 37 0 648 0.848 2.226 1 U 6.8e+04 0 e 0 164 24 0 649 1.620 2.724 1 U 1.23e+05 0 e 0 50 70 0 650 0.906 2.867 1 U 1.06e+05 0 e 0 143 141 0 651 1.361 2.225 1 U 6.67e+04 0 e 0 162 24 0 652 1.780 2.423 1 U 6.68e+05 0 e 0 20 23 0 653 2.077 2.420 1 U 5.07e+05 0 e 0 19 23 0 654 2.383 1.949 1 U 6.11e+05 0 e 0 33 38 0 655 2.386 2.064 1 U 8.4e+05 0 e 0 33 37 0 656 1.147 2.861 1 U 9.24e+04 0 e 0 54 52 0 657 1.149 2.944 1 U 1.42e+05 0 e 0 54 51 0 658 1.615 2.827 1 U 6.59e+05 0 e 0 172 173 0 659 1.807 2.884 1 U 2.06e+05 0 e 0 131 133 0 660 1.784 2.944 1 U 2.22e+05 0 e 0 109 112 0 661 1.642 2.944 1 U 1.4e+06 0 e 0 110 112 0 662 1.370 3.000 1 U 1.18e+05 0 e 0 31 11 0 663 4.851 3.929 1 U 2.67e+05 0 e 0 57 59 0 664 4.851 4.032 1 U 1.44e+05 0 e 0 57 58 0 665 5.054 3.114 1 U 1.66e+05 0 e 0 72 4 0 666 5.052 2.978 1 U 2.88e+05 0 e 0 72 5 0 667 4.588 2.378 1 U 1.36e+05 0 e 0 30 33 0 668 5.173 1.805 1 U 1.19e+05 0 e 0 146 34 0 669 5.059 1.900 1 U 1.91e+05 0 e 0 72 8 0 670 5.056 1.804 1 U 1.93e+05 0 e 0 72 9 0 671 4.586 1.961 1 U 2.29e+05 0 e 0 30 38 0 672 4.586 2.652 1 U 7.21e+04 0 e 0 91 167 0 673 2.852 2.944 1 U 3.65e+06 0 e 0 52 51 0 674 1.778 3.214 1 U 1.6e+05 0 e 0 20 27 0 675 1.586 2.884 1 U 9.39e+05 0 e 0 132 133 0 676 4.759 2.624 1 U 4.29e+05 0 e 0 47 101 0 677 4.759 2.456 1 U 3.36e+05 0 e 0 47 102 0 678 4.270 2.502 1 U 6.06e+04 0 e 0 159 168 0 679 4.261 2.645 1 U 5.32e+04 0 e 0 159 167 0 680 2.595 3.692 1 U 1e+05 0 e 0 155 92 0 681 2.586 3.655 1 U 9.97e+04 0 e 0 152 18 0 682 3.237 3.653 1 U 2.52e+05 0 e 0 151 18 0 683 1.706 2.827 1 U 6.21e+04 0 e 0 171 173 0 684 4.430 7.844 1 U 1.49e+05 0 e 0 117 129 0 685 3.129 8.558 1 U 9.12e+04 0 e 0 4 79 0 686 1.958 7.667 1 U 1.08e+05 0 e 0 38 39 0 687 4.273 8.242 1 U 1.25e+05 0 e 0 159 169 0 688 1.724 7.669 1 U 1.54e+05 0 e 0 139 39 0 689 1.271 7.186 1 U 9.72e+04 0 e 0 174 186 0 690 7.232 1.943 1 U 8.29e+04 0 e 0 90 85 0 691 4.438 0.711 1 U 1.31e+05 0 e 0 166 180 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 . folded 11.978 ppm . . . 4.7 . . 31079 1 2 . . H 1 H . folded 11.978 ppm . . . 4.7 . . 31079 1 stop_ save_