data_30204 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30204 _Entry.Title ; Solution structure of the de novo mini protein gHH_44 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-11-15 _Entry.Accession_date 2016-11-15 _Entry.Last_release_date 2017-03-17 _Entry.Original_release_date 2017-03-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 G. Buchko G. W. . . 30204 2 C. Bahl C. D. . . 30204 3 D. Baker D. . . . 30204 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'de novo protein' . 30204 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30204 spectral_peak_list 2 30204 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 117 30204 '15N chemical shifts' 29 30204 '1H chemical shifts' 164 30204 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 . . 2017-09-25 . original BMRB . 30204 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5TX8 'BMRB Entry Tracking System' 30204 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30204 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Biophysical characterization of hyperstable constrained peptides. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 C. Bahl C. D. . . 30204 1 2 G. Buchko G. W. . . 30204 1 3 D. Baker D. . . . 30204 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30204 _Assembly.ID 1 _Assembly.Name HH2 _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 entity_1 1 $entity_1 A A yes . . . . . . 30204 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30204 _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 ; AEDCERIRKELEKNPNDEIK KKLEKCQA ; _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 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3366.862 _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 . ALA . 30204 1 2 . GLU . 30204 1 3 . ASP . 30204 1 4 . CYS . 30204 1 5 . GLU . 30204 1 6 . ARG . 30204 1 7 . ILE . 30204 1 8 . ARG . 30204 1 9 . LYS . 30204 1 10 . GLU . 30204 1 11 . LEU . 30204 1 12 . GLU . 30204 1 13 . LYS . 30204 1 14 . ASN . 30204 1 15 . PRO . 30204 1 16 . ASN . 30204 1 17 . ASP . 30204 1 18 . GLU . 30204 1 19 . ILE . 30204 1 20 . LYS . 30204 1 21 . LYS . 30204 1 22 . LYS . 30204 1 23 . LEU . 30204 1 24 . GLU . 30204 1 25 . LYS . 30204 1 26 . CYS . 30204 1 27 . GLN . 30204 1 28 . ALA . 30204 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 . ALA 1 1 30204 1 . GLU 2 2 30204 1 . ASP 3 3 30204 1 . CYS 4 4 30204 1 . GLU 5 5 30204 1 . ARG 6 6 30204 1 . ILE 7 7 30204 1 . ARG 8 8 30204 1 . LYS 9 9 30204 1 . GLU 10 10 30204 1 . LEU 11 11 30204 1 . GLU 12 12 30204 1 . LYS 13 13 30204 1 . ASN 14 14 30204 1 . PRO 15 15 30204 1 . ASN 16 16 30204 1 . ASP 17 17 30204 1 . GLU 18 18 30204 1 . ILE 19 19 30204 1 . LYS 20 20 30204 1 . LYS 21 21 30204 1 . LYS 22 22 30204 1 . LEU 23 23 30204 1 . GLU 24 24 30204 1 . LYS 25 25 30204 1 . CYS 26 26 30204 1 . GLN 27 27 30204 1 . ALA 28 28 30204 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 30204 _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 . 32630 . . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30204 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 30204 _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 . . . . . . . . . . 30204 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30204 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-99% 13C; U-99% 15N] HH2, 25 mM sodium acetate, 50 mM sodium chloride, 93% H2O/7% D2O.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 HH2 '[U-99% 13C; U-99% 15N]' 1 $assembly 1 $entity_1 . . 1 . . mM 0.2 . . . 30204 1 2 'sodium acetate' none . . . . . . 25 . . mM 1 . . . 30204 1 3 'sodium chloride' none . . . . . . 50 . . mM 2 . . . 30204 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30204 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-99% 13C; U-99% 15N] HH2, 25 mM sodium acetate, 50 mM sodium chloride, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 HH2 '[U-99% 13C; U-99% 15N]' 1 $assembly 1 $entity_1 . . 1 . . mM 0.2 . . . 30204 2 2 'sodium acetate' none . . . . . . 25 . . mM 1 . . . 30204 2 3 'sodium chloride' none . . . . . . 50 . . mM 2 . . . 30204 2 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 30204 _Sample_condition_list.ID 1 _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' 0.075 0.005 M 30204 1 pH 4.8 0.2 pH 30204 1 pressure 1 . atm 30204 1 temperature 293 0.5 K 30204 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30204 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 30204 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30204 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30204 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30204 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30204 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30204 _Software.ID 3 _Software.Name Felix _Software.Version 2007 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 30204 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30204 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30204 _Software.ID 4 _Software.Name PSVS _Software.Version 1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 30204 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30204 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30204 _Software.ID 5 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30204 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30204 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30204 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VXRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30204 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VXRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30204 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30204 _NMR_spectrometer_list.ID 1 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 Varian VXRS . 600 . . . 30204 1 2 NMR_spectrometer_2 Varian VXRS . 800 . . . 30204 1 3 NMR_spectrometer_3 Varian INOVA . 500 . . . 30204 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 30204 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30204 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30204 1 3 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30204 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30204 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30204 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30204 1 7 'D20 exchange' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30204 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 30204 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30204 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30204 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30204 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 30204 _Assigned_chem_shift_list.ID 1 _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 '3D C(CO)NH' . . . 30204 1 2 '3D 1H-15N NOESY' . . . 30204 1 3 '3D 1H-13C NOESY aliphatic' . . . 30204 1 4 '3D HNCA' . . . 30204 1 5 '2D 1H-13C HSQC aliphatic' . . . 30204 1 6 '2D 1H-15N HSQC' . . . 30204 1 7 'D20 exchange' . . . 30204 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 ALA HA H 1 4.15 0.02 . 1 . . . A 1 ALA HA . 30204 1 2 . 1 1 1 1 ALA HB1 H 1 1.57 0.02 . 1 . . . A 1 ALA HB1 . 30204 1 3 . 1 1 1 1 ALA HB2 H 1 1.57 0.02 . 1 . . . A 1 ALA HB2 . 30204 1 4 . 1 1 1 1 ALA HB3 H 1 1.57 0.02 . 1 . . . A 1 ALA HB3 . 30204 1 5 . 1 1 1 1 ALA C C 13 173.6 0.2 . 1 . . . A 1 ALA C . 30204 1 6 . 1 1 1 1 ALA CA C 13 51.7 0.2 . 1 . . . A 1 ALA CA . 30204 1 7 . 1 1 1 1 ALA CB C 13 19.4 0.2 . 1 . . . A 1 ALA CB . 30204 1 8 . 1 1 2 2 GLU H H 1 8.80 0.02 . 1 . . . A 2 GLU H . 30204 1 9 . 1 1 2 2 GLU HA H 1 4.37 0.02 . 1 . . . A 2 GLU HA . 30204 1 10 . 1 1 2 2 GLU HB2 H 1 2.06 0.02 . 2 . . . A 2 GLU HB2 . 30204 1 11 . 1 1 2 2 GLU HB3 H 1 1.97 0.02 . 2 . . . A 2 GLU HB3 . 30204 1 12 . 1 1 2 2 GLU HG2 H 1 2.33 0.02 . 2 . . . A 2 GLU HG2 . 30204 1 13 . 1 1 2 2 GLU HG3 H 1 2.33 0.02 . 2 . . . A 2 GLU HG3 . 30204 1 14 . 1 1 2 2 GLU C C 13 175.5 0.2 . 1 . . . A 2 GLU C . 30204 1 15 . 1 1 2 2 GLU CA C 13 56.1 0.2 . 1 . . . A 2 GLU CA . 30204 1 16 . 1 1 2 2 GLU CB C 13 30.3 0.2 . 1 . . . A 2 GLU CB . 30204 1 17 . 1 1 2 2 GLU CG C 13 35.5 0.2 . 1 . . . A 2 GLU CG . 30204 1 18 . 1 1 2 2 GLU N N 15 120.5 0.2 . 1 . . . A 2 GLU N . 30204 1 19 . 1 1 3 3 ASP H H 1 8.64 0.02 . 1 . . . A 3 ASP H . 30204 1 20 . 1 1 3 3 ASP HA H 1 4.37 0.02 . 1 . . . A 3 ASP HA . 30204 1 21 . 1 1 3 3 ASP HB2 H 1 2.85 0.02 . 2 . . . A 3 ASP HB2 . 30204 1 22 . 1 1 3 3 ASP HB3 H 1 2.75 0.02 . 2 . . . A 3 ASP HB3 . 30204 1 23 . 1 1 3 3 ASP C C 13 176.8 0.2 . 1 . . . A 3 ASP C . 30204 1 24 . 1 1 3 3 ASP CA C 13 56.1 0.2 . 1 . . . A 3 ASP CA . 30204 1 25 . 1 1 3 3 ASP CB C 13 40.7 0.2 . 1 . . . A 3 ASP CB . 30204 1 26 . 1 1 3 3 ASP N N 15 121.6 0.2 . 1 . . . A 3 ASP N . 30204 1 27 . 1 1 4 4 CYS H H 1 8.63 0.02 . 1 . . . A 4 CYS H . 30204 1 28 . 1 1 4 4 CYS HA H 1 4.45 0.02 . 1 . . . A 4 CYS HA . 30204 1 29 . 1 1 4 4 CYS HB2 H 1 3.00 0.02 . 2 . . . A 4 CYS HB2 . 30204 1 30 . 1 1 4 4 CYS HB3 H 1 3.13 0.02 . 2 . . . A 4 CYS HB3 . 30204 1 31 . 1 1 4 4 CYS C C 13 176.4 0.2 . 1 . . . A 4 CYS C . 30204 1 32 . 1 1 4 4 CYS CA C 13 57.1 0.2 . 1 . . . A 4 CYS CA . 30204 1 33 . 1 1 4 4 CYS CB C 13 39.2 0.2 . 1 . . . A 4 CYS CB . 30204 1 34 . 1 1 4 4 CYS N N 15 120.2 0.2 . 1 . . . A 4 CYS N . 30204 1 35 . 1 1 5 5 GLU H H 1 8.45 0.02 . 1 . . . A 5 GLU H . 30204 1 36 . 1 1 5 5 GLU HA H 1 4.11 0.02 . 1 . . . A 5 GLU HA . 30204 1 37 . 1 1 5 5 GLU HB2 H 1 2.14 0.02 . 2 . . . A 5 GLU HB2 . 30204 1 38 . 1 1 5 5 GLU HB3 H 1 2.07 0.02 . 2 . . . A 5 GLU HB3 . 30204 1 39 . 1 1 5 5 GLU HG2 H 1 2.36 0.02 . 2 . . . A 5 GLU HG2 . 30204 1 40 . 1 1 5 5 GLU HG3 H 1 2.36 0.02 . 2 . . . A 5 GLU HG3 . 30204 1 41 . 1 1 5 5 GLU C C 13 178.2 0.2 . 1 . . . A 5 GLU C . 30204 1 42 . 1 1 5 5 GLU CA C 13 59.1 0.2 . 1 . . . A 5 GLU CA . 30204 1 43 . 1 1 5 5 GLU CB C 13 28.6 0.2 . 1 . . . A 5 GLU CB . 30204 1 44 . 1 1 5 5 GLU CG C 13 35.1 0.2 . 1 . . . A 5 GLU CG . 30204 1 45 . 1 1 5 5 GLU N N 15 120.5 0.2 . 1 . . . A 5 GLU N . 30204 1 46 . 1 1 6 6 ARG H H 1 7.90 0.02 . 1 . . . A 6 ARG H . 30204 1 47 . 1 1 6 6 ARG HA H 1 4.04 0.02 . 1 . . . A 6 ARG HA . 30204 1 48 . 1 1 6 6 ARG HB2 H 1 1.92 0.02 . 2 . . . A 6 ARG HB2 . 30204 1 49 . 1 1 6 6 ARG HB3 H 1 1.92 0.02 . 2 . . . A 6 ARG HB3 . 30204 1 50 . 1 1 6 6 ARG HG2 H 1 1.73 0.02 . 2 . . . A 6 ARG HG2 . 30204 1 51 . 1 1 6 6 ARG HG3 H 1 1.62 0.02 . 2 . . . A 6 ARG HG3 . 30204 1 52 . 1 1 6 6 ARG HD2 H 1 3.24 0.02 . 2 . . . A 6 ARG HD2 . 30204 1 53 . 1 1 6 6 ARG HD3 H 1 3.24 0.02 . 2 . . . A 6 ARG HD3 . 30204 1 54 . 1 1 6 6 ARG C C 13 178.9 0.2 . 1 . . . A 6 ARG C . 30204 1 55 . 1 1 6 6 ARG CA C 13 59.1 0.2 . 1 . . . A 6 ARG CA . 30204 1 56 . 1 1 6 6 ARG CB C 13 29.8 0.2 . 1 . . . A 6 ARG CB . 30204 1 57 . 1 1 6 6 ARG CG C 13 27.4 0.2 . 1 . . . A 6 ARG CG . 30204 1 58 . 1 1 6 6 ARG CD C 13 43.3 0.2 . 1 . . . A 6 ARG CD . 30204 1 59 . 1 1 6 6 ARG N N 15 119.4 0.2 . 1 . . . A 6 ARG N . 30204 1 60 . 1 1 7 7 ILE H H 1 7.66 0.02 . 1 . . . A 7 ILE H . 30204 1 61 . 1 1 7 7 ILE HA H 1 3.78 0.02 . 1 . . . A 7 ILE HA . 30204 1 62 . 1 1 7 7 ILE HB H 1 1.91 0.02 . 1 . . . A 7 ILE HB . 30204 1 63 . 1 1 7 7 ILE HG12 H 1 1.71 0.02 . 2 . . . A 7 ILE HG12 . 30204 1 64 . 1 1 7 7 ILE HG13 H 1 1.08 0.02 . 2 . . . A 7 ILE HG13 . 30204 1 65 . 1 1 7 7 ILE HG21 H 1 0.87 0.02 . 1 . . . A 7 ILE HG21 . 30204 1 66 . 1 1 7 7 ILE HG22 H 1 0.87 0.02 . 1 . . . A 7 ILE HG22 . 30204 1 67 . 1 1 7 7 ILE HG23 H 1 0.87 0.02 . 1 . . . A 7 ILE HG23 . 30204 1 68 . 1 1 7 7 ILE HD11 H 1 0.83 0.02 . 1 . . . A 7 ILE HD11 . 30204 1 69 . 1 1 7 7 ILE HD12 H 1 0.83 0.02 . 1 . . . A 7 ILE HD12 . 30204 1 70 . 1 1 7 7 ILE HD13 H 1 0.83 0.02 . 1 . . . A 7 ILE HD13 . 30204 1 71 . 1 1 7 7 ILE C C 13 177.4 0.2 . 1 . . . A 7 ILE C . 30204 1 72 . 1 1 7 7 ILE CA C 13 64.2 0.2 . 1 . . . A 7 ILE CA . 30204 1 73 . 1 1 7 7 ILE CB C 13 37.7 0.2 . 1 . . . A 7 ILE CB . 30204 1 74 . 1 1 7 7 ILE CG1 C 13 28.4 0.2 . 1 . . . A 7 ILE CG1 . 30204 1 75 . 1 1 7 7 ILE CG2 C 13 18.6 0.2 . 1 . . . A 7 ILE CG2 . 30204 1 76 . 1 1 7 7 ILE CD1 C 13 13.7 0.2 . 1 . . . A 7 ILE CD1 . 30204 1 77 . 1 1 7 7 ILE N N 15 119.2 0.2 . 1 . . . A 7 ILE N . 30204 1 78 . 1 1 8 8 ARG H H 1 8.19 0.02 . 1 . . . A 8 ARG H . 30204 1 79 . 1 1 8 8 ARG HA H 1 3.86 0.02 . 1 . . . A 8 ARG HA . 30204 1 80 . 1 1 8 8 ARG HB2 H 1 1.91 0.02 . 2 . . . A 8 ARG HB2 . 30204 1 81 . 1 1 8 8 ARG HB3 H 1 1.91 0.02 . 2 . . . A 8 ARG HB3 . 30204 1 82 . 1 1 8 8 ARG HG2 H 1 1.74 0.02 . 2 . . . A 8 ARG HG2 . 30204 1 83 . 1 1 8 8 ARG HG3 H 1 1.58 0.02 . 2 . . . A 8 ARG HG3 . 30204 1 84 . 1 1 8 8 ARG HD2 H 1 3.22 0.02 . 2 . . . A 8 ARG HD2 . 30204 1 85 . 1 1 8 8 ARG HD3 H 1 3.22 0.02 . 2 . . . A 8 ARG HD3 . 30204 1 86 . 1 1 8 8 ARG C C 13 178.7 0.2 . 1 . . . A 8 ARG C . 30204 1 87 . 1 1 8 8 ARG CA C 13 60.1 0.2 . 1 . . . A 8 ARG CA . 30204 1 88 . 1 1 8 8 ARG CB C 13 29.9 0.2 . 1 . . . A 8 ARG CB . 30204 1 89 . 1 1 8 8 ARG CG C 13 28.3 0.2 . 1 . . . A 8 ARG CG . 30204 1 90 . 1 1 8 8 ARG CD C 13 43.1 0.2 . 1 . . . A 8 ARG CD . 30204 1 91 . 1 1 8 8 ARG N N 15 119.9 0.2 . 1 . . . A 8 ARG N . 30204 1 92 . 1 1 9 9 LYS H H 1 7.93 0.02 . 1 . . . A 9 LYS H . 30204 1 93 . 1 1 9 9 LYS HA H 1 4.08 0.02 . 1 . . . A 9 LYS HA . 30204 1 94 . 1 1 9 9 LYS C C 13 179.2 0.2 . 1 . . . A 9 LYS C . 30204 1 95 . 1 1 9 9 LYS CA C 13 58.7 0.2 . 1 . . . A 9 LYS CA . 30204 1 96 . 1 1 9 9 LYS CB C 13 31.9 0.2 . 1 . . . A 9 LYS CB . 30204 1 97 . 1 1 9 9 LYS CG C 13 25.0 0.2 . 1 . . . A 9 LYS CG . 30204 1 98 . 1 1 9 9 LYS CD C 13 28.7 0.2 . 1 . . . A 9 LYS CD . 30204 1 99 . 1 1 9 9 LYS N N 15 117.9 0.2 . 1 . . . A 9 LYS N . 30204 1 100 . 1 1 10 10 GLU H H 1 7.92 0.02 . 1 . . . A 10 GLU H . 30204 1 101 . 1 1 10 10 GLU HA H 1 4.09 0.02 . 1 . . . A 10 GLU HA . 30204 1 102 . 1 1 10 10 GLU HB2 H 1 2.27 0.02 . 2 . . . A 10 GLU HB2 . 30204 1 103 . 1 1 10 10 GLU HB3 H 1 2.14 0.02 . 2 . . . A 10 GLU HB3 . 30204 1 104 . 1 1 10 10 GLU HG2 H 1 2.51 0.02 . 2 . . . A 10 GLU HG2 . 30204 1 105 . 1 1 10 10 GLU HG3 H 1 2.35 0.02 . 2 . . . A 10 GLU HG3 . 30204 1 106 . 1 1 10 10 GLU C C 13 178.5 0.2 . 1 . . . A 10 GLU C . 30204 1 107 . 1 1 10 10 GLU CA C 13 58.8 0.2 . 1 . . . A 10 GLU CA . 30204 1 108 . 1 1 10 10 GLU CB C 13 28.8 0.2 . 1 . . . A 10 GLU CB . 30204 1 109 . 1 1 10 10 GLU CG C 13 35.3 0.2 . 1 . . . A 10 GLU CG . 30204 1 110 . 1 1 10 10 GLU N N 15 120.3 0.2 . 1 . . . A 10 GLU N . 30204 1 111 . 1 1 11 11 LEU H H 1 8.23 0.02 . 1 . . . A 11 LEU H . 30204 1 112 . 1 1 11 11 LEU HA H 1 4.02 0.02 . 1 . . . A 11 LEU HA . 30204 1 113 . 1 1 11 11 LEU HB2 H 1 1.87 0.02 . 2 . . . A 11 LEU HB2 . 30204 1 114 . 1 1 11 11 LEU HB3 H 1 1.60 0.02 . 2 . . . A 11 LEU HB3 . 30204 1 115 . 1 1 11 11 LEU HG H 1 1.68 0.02 . 1 . . . A 11 LEU HG . 30204 1 116 . 1 1 11 11 LEU HD11 H 1 0.95 0.02 . 2 . . . A 11 LEU HD11 . 30204 1 117 . 1 1 11 11 LEU HD12 H 1 0.95 0.02 . 2 . . . A 11 LEU HD12 . 30204 1 118 . 1 1 11 11 LEU HD13 H 1 0.95 0.02 . 2 . . . A 11 LEU HD13 . 30204 1 119 . 1 1 11 11 LEU HD21 H 1 0.92 0.02 . 2 . . . A 11 LEU HD21 . 30204 1 120 . 1 1 11 11 LEU HD22 H 1 0.92 0.02 . 2 . . . A 11 LEU HD22 . 30204 1 121 . 1 1 11 11 LEU HD23 H 1 0.92 0.02 . 2 . . . A 11 LEU HD23 . 30204 1 122 . 1 1 11 11 LEU C C 13 177.8 0.2 . 1 . . . A 11 LEU C . 30204 1 123 . 1 1 11 11 LEU CA C 13 56.9 0.2 . 1 . . . A 11 LEU CA . 30204 1 124 . 1 1 11 11 LEU CB C 13 41.8 0.2 . 1 . . . A 11 LEU CB . 30204 1 125 . 1 1 11 11 LEU CG C 13 26.8 0.2 . 1 . . . A 11 LEU CG . 30204 1 126 . 1 1 11 11 LEU CD1 C 13 25.4 0.2 . 2 . . . A 11 LEU CD1 . 30204 1 127 . 1 1 11 11 LEU CD2 C 13 25.6 0.2 . 2 . . . A 11 LEU CD2 . 30204 1 128 . 1 1 11 11 LEU N N 15 120.6 0.2 . 1 . . . A 11 LEU N . 30204 1 129 . 1 1 12 12 GLU H H 1 7.67 0.02 . 1 . . . A 12 GLU H . 30204 1 130 . 1 1 12 12 GLU HA H 1 3.98 0.02 . 1 . . . A 12 GLU HA . 30204 1 131 . 1 1 12 12 GLU HB2 H 1 2.10 0.02 . 2 . . . A 12 GLU HB2 . 30204 1 132 . 1 1 12 12 GLU HB3 H 1 2.10 0.02 . 2 . . . A 12 GLU HB3 . 30204 1 133 . 1 1 12 12 GLU HG2 H 1 2.51 0.02 . 2 . . . A 12 GLU HG2 . 30204 1 134 . 1 1 12 12 GLU HG3 H 1 2.31 0.02 . 2 . . . A 12 GLU HG3 . 30204 1 135 . 1 1 12 12 GLU C C 13 177.5 0.2 . 1 . . . A 12 GLU C . 30204 1 136 . 1 1 12 12 GLU CA C 13 58.2 0.2 . 1 . . . A 12 GLU CA . 30204 1 137 . 1 1 12 12 GLU CB C 13 29.4 0.2 . 1 . . . A 12 GLU CB . 30204 1 138 . 1 1 12 12 GLU CG C 13 35.6 0.2 . 1 . . . A 12 GLU CG . 30204 1 139 . 1 1 12 12 GLU N N 15 116.2 0.2 . 1 . . . A 12 GLU N . 30204 1 140 . 1 1 13 13 LYS H H 1 7.38 0.02 . 1 . . . A 13 LYS H . 30204 1 141 . 1 1 13 13 LYS HA H 1 4.26 0.02 . 1 . . . A 13 LYS HA . 30204 1 142 . 1 1 13 13 LYS HB2 H 1 1.89 0.02 . 2 . . . A 13 LYS HB2 . 30204 1 143 . 1 1 13 13 LYS HB3 H 1 1.84 0.02 . 2 . . . A 13 LYS HB3 . 30204 1 144 . 1 1 13 13 LYS HG2 H 1 1.53 0.02 . 2 . . . A 13 LYS HG2 . 30204 1 145 . 1 1 13 13 LYS HG3 H 1 1.47 0.02 . 2 . . . A 13 LYS HG3 . 30204 1 146 . 1 1 13 13 LYS C C 13 176.4 0.2 . 1 . . . A 13 LYS C . 30204 1 147 . 1 1 13 13 LYS CA C 13 57.1 0.2 . 1 . . . A 13 LYS CA . 30204 1 148 . 1 1 13 13 LYS CB C 13 33.3 0.2 . 1 . . . A 13 LYS CB . 30204 1 149 . 1 1 13 13 LYS CG C 13 24.8 0.2 . 1 . . . A 13 LYS CG . 30204 1 150 . 1 1 13 13 LYS CD C 13 28.9 0.2 . 1 . . . A 13 LYS CD . 30204 1 151 . 1 1 13 13 LYS N N 15 116.4 0.2 . 1 . . . A 13 LYS N . 30204 1 152 . 1 1 14 14 ASN H H 1 8.01 0.02 . 1 . . . A 14 ASN H . 30204 1 153 . 1 1 14 14 ASN HA H 1 5.05 0.02 . 1 . . . A 14 ASN HA . 30204 1 154 . 1 1 14 14 ASN HB2 H 1 2.83 0.02 . 2 . . . A 14 ASN HB2 . 30204 1 155 . 1 1 14 14 ASN HB3 H 1 2.67 0.02 . 2 . . . A 14 ASN HB3 . 30204 1 156 . 1 1 14 14 ASN HD21 H 1 6.92 0.02 . 2 . . . A 14 ASN HD21 . 30204 1 157 . 1 1 14 14 ASN HD22 H 1 7.71 0.02 . 2 . . . A 14 ASN HD22 . 30204 1 158 . 1 1 14 14 ASN CA C 13 51.1 0.2 . 1 . . . A 14 ASN CA . 30204 1 159 . 1 1 14 14 ASN CB C 13 39.3 0.2 . 1 . . . A 14 ASN CB . 30204 1 160 . 1 1 14 14 ASN N N 15 115.6 0.2 . 1 . . . A 14 ASN N . 30204 1 161 . 1 1 14 14 ASN ND2 N 15 112.4 0.2 . 1 . . . A 14 ASN ND2 . 30204 1 162 . 1 1 15 15 PRO HA H 1 4.46 0.02 . 1 . . . A 15 PRO HA . 30204 1 163 . 1 1 15 15 PRO HB2 H 1 2.01 0.02 . 2 . . . A 15 PRO HB2 . 30204 1 164 . 1 1 15 15 PRO HB3 H 1 2.27 0.02 . 2 . . . A 15 PRO HB3 . 30204 1 165 . 1 1 15 15 PRO HG2 H 1 2.05 0.02 . 2 . . . A 15 PRO HG2 . 30204 1 166 . 1 1 15 15 PRO HG3 H 1 2.06 0.02 . 2 . . . A 15 PRO HG3 . 30204 1 167 . 1 1 15 15 PRO HD2 H 1 3.49 0.02 . 2 . . . A 15 PRO HD2 . 30204 1 168 . 1 1 15 15 PRO HD3 H 1 3.69 0.02 . 2 . . . A 15 PRO HD3 . 30204 1 169 . 1 1 15 15 PRO C C 13 176.6 0.2 . 1 . . . A 15 PRO C . 30204 1 170 . 1 1 15 15 PRO CA C 13 63.7 0.2 . 1 . . . A 15 PRO CA . 30204 1 171 . 1 1 15 15 PRO CB C 13 31.1 0.2 . 1 . . . A 15 PRO CB . 30204 1 172 . 1 1 15 15 PRO CG C 13 27.3 0.2 . 1 . . . A 15 PRO CG . 30204 1 173 . 1 1 15 15 PRO CD C 13 49.9 0.2 . 1 . . . A 15 PRO CD . 30204 1 174 . 1 1 16 16 ASN H H 1 8.64 0.02 . 1 . . . A 16 ASN H . 30204 1 175 . 1 1 16 16 ASN HA H 1 4.72 0.02 . 1 . . . A 16 ASN HA . 30204 1 176 . 1 1 16 16 ASN HB2 H 1 2.98 0.02 . 2 . . . A 16 ASN HB2 . 30204 1 177 . 1 1 16 16 ASN HB3 H 1 2.90 0.02 . 2 . . . A 16 ASN HB3 . 30204 1 178 . 1 1 16 16 ASN HD21 H 1 7.61 0.02 . 2 . . . A 16 ASN HD21 . 30204 1 179 . 1 1 16 16 ASN HD22 H 1 6.97 0.02 . 2 . . . A 16 ASN HD22 . 30204 1 180 . 1 1 16 16 ASN C C 13 175.1 0.2 . 1 . . . A 16 ASN C . 30204 1 181 . 1 1 16 16 ASN CA C 13 53.0 0.2 . 1 . . . A 16 ASN CA . 30204 1 182 . 1 1 16 16 ASN CB C 13 39.8 0.2 . 1 . . . A 16 ASN CB . 30204 1 183 . 1 1 16 16 ASN N N 15 121.6 0.2 . 1 . . . A 16 ASN N . 30204 1 184 . 1 1 16 16 ASN ND2 N 15 113.8 0.2 . 1 . . . A 16 ASN ND2 . 30204 1 185 . 1 1 17 17 ASP H H 1 8.72 0.02 . 1 . . . A 17 ASP H . 30204 1 186 . 1 1 17 17 ASP HA H 1 4.40 0.02 . 1 . . . A 17 ASP HA . 30204 1 187 . 1 1 17 17 ASP HB2 H 1 2.68 0.02 . 2 . . . A 17 ASP HB2 . 30204 1 188 . 1 1 17 17 ASP HB3 H 1 2.68 0.02 . 2 . . . A 17 ASP HB3 . 30204 1 189 . 1 1 17 17 ASP C C 13 177.5 0.2 . 1 . . . A 17 ASP C . 30204 1 190 . 1 1 17 17 ASP CA C 13 57.1 0.2 . 1 . . . A 17 ASP CA . 30204 1 191 . 1 1 17 17 ASP CB C 13 40.9 0.2 . 1 . . . A 17 ASP CB . 30204 1 192 . 1 1 17 17 ASP N N 15 120.9 0.2 . 1 . . . A 17 ASP N . 30204 1 193 . 1 1 18 18 GLU H H 1 8.41 0.02 . 1 . . . A 18 GLU H . 30204 1 194 . 1 1 18 18 GLU HA H 1 4.10 0.02 . 1 . . . A 18 GLU HA . 30204 1 195 . 1 1 18 18 GLU CA C 13 58.9 0.2 . 1 . . . A 18 GLU CA . 30204 1 196 . 1 1 18 18 GLU CB C 13 28.5 0.2 . 1 . . . A 18 GLU CB . 30204 1 197 . 1 1 18 18 GLU CG C 13 35.1 0.2 . 1 . . . A 18 GLU CG . 30204 1 198 . 1 1 18 18 GLU N N 15 120.6 0.2 . 1 . . . A 18 GLU N . 30204 1 199 . 1 1 19 19 ILE H H 1 8.25 0.02 . 1 . . . A 19 ILE H . 30204 1 200 . 1 1 19 19 ILE HA H 1 3.86 0.02 . 1 . . . A 19 ILE HA . 30204 1 201 . 1 1 19 19 ILE HB H 1 1.94 0.02 . 1 . . . A 19 ILE HB . 30204 1 202 . 1 1 19 19 ILE HG12 H 1 1.64 0.02 . 2 . . . A 19 ILE HG12 . 30204 1 203 . 1 1 19 19 ILE HG13 H 1 1.28 0.02 . 2 . . . A 19 ILE HG13 . 30204 1 204 . 1 1 19 19 ILE HG21 H 1 0.96 0.02 . 1 . . . A 19 ILE HG21 . 30204 1 205 . 1 1 19 19 ILE HG22 H 1 0.96 0.02 . 1 . . . A 19 ILE HG22 . 30204 1 206 . 1 1 19 19 ILE HG23 H 1 0.96 0.02 . 1 . . . A 19 ILE HG23 . 30204 1 207 . 1 1 19 19 ILE HD11 H 1 0.89 0.02 . 1 . . . A 19 ILE HD11 . 30204 1 208 . 1 1 19 19 ILE HD12 H 1 0.89 0.02 . 1 . . . A 19 ILE HD12 . 30204 1 209 . 1 1 19 19 ILE HD13 H 1 0.89 0.02 . 1 . . . A 19 ILE HD13 . 30204 1 210 . 1 1 19 19 ILE C C 13 177.4 0.2 . 1 . . . A 19 ILE C . 30204 1 211 . 1 1 19 19 ILE CA C 13 63.2 0.2 . 1 . . . A 19 ILE CA . 30204 1 212 . 1 1 19 19 ILE CB C 13 37.1 0.2 . 1 . . . A 19 ILE CB . 30204 1 213 . 1 1 19 19 ILE CG1 C 13 28.5 0.2 . 1 . . . A 19 ILE CG1 . 30204 1 214 . 1 1 19 19 ILE CG2 C 13 18.7 0.2 . 1 . . . A 19 ILE CG2 . 30204 1 215 . 1 1 19 19 ILE CD1 C 13 12.6 0.2 . 1 . . . A 19 ILE CD1 . 30204 1 216 . 1 1 19 19 ILE N N 15 120.4 0.2 . 1 . . . A 19 ILE N . 30204 1 217 . 1 1 20 20 LYS H H 1 7.94 0.02 . 1 . . . A 20 LYS H . 30204 1 218 . 1 1 20 20 LYS HA H 1 3.90 0.02 . 1 . . . A 20 LYS HA . 30204 1 219 . 1 1 20 20 LYS HB2 H 1 1.95 0.02 . 2 . . . A 20 LYS HB2 . 30204 1 220 . 1 1 20 20 LYS HB3 H 1 1.91 0.02 . 2 . . . A 20 LYS HB3 . 30204 1 221 . 1 1 20 20 LYS C C 13 178.8 0.2 . 1 . . . A 20 LYS C . 30204 1 222 . 1 1 20 20 LYS CA C 13 60.0 0.2 . 1 . . . A 20 LYS CA . 30204 1 223 . 1 1 20 20 LYS CB C 13 32.5 0.2 . 1 . . . A 20 LYS CB . 30204 1 224 . 1 1 20 20 LYS CG C 13 25.4 0.2 . 1 . . . A 20 LYS CG . 30204 1 225 . 1 1 20 20 LYS CD C 13 29.5 0.2 . 1 . . . A 20 LYS CD . 30204 1 226 . 1 1 20 20 LYS N N 15 121.1 0.2 . 1 . . . A 20 LYS N . 30204 1 227 . 1 1 21 21 LYS H H 1 7.87 0.02 . 1 . . . A 21 LYS H . 30204 1 228 . 1 1 21 21 LYS HA H 1 4.11 0.02 . 1 . . . A 21 LYS HA . 30204 1 229 . 1 1 21 21 LYS C C 13 179.0 0.2 . 1 . . . A 21 LYS C . 30204 1 230 . 1 1 21 21 LYS CA C 13 58.8 0.2 . 1 . . . A 21 LYS CA . 30204 1 231 . 1 1 21 21 LYS CB C 13 32.0 0.2 . 1 . . . A 21 LYS CB . 30204 1 232 . 1 1 21 21 LYS CG C 13 25.1 0.2 . 1 . . . A 21 LYS CG . 30204 1 233 . 1 1 21 21 LYS CD C 13 28.9 0.2 . 1 . . . A 21 LYS CD . 30204 1 234 . 1 1 21 21 LYS N N 15 118.5 0.2 . 1 . . . A 21 LYS N . 30204 1 235 . 1 1 22 22 LYS H H 1 7.77 0.02 . 1 . . . A 22 LYS H . 30204 1 236 . 1 1 22 22 LYS HA H 1 4.06 0.02 . 1 . . . A 22 LYS HA . 30204 1 237 . 1 1 22 22 LYS HB2 H 1 2.04 0.02 . 2 . . . A 22 LYS HB2 . 30204 1 238 . 1 1 22 22 LYS HB3 H 1 1.89 0.02 . 2 . . . A 22 LYS HB3 . 30204 1 239 . 1 1 22 22 LYS C C 13 178.9 0.2 . 1 . . . A 22 LYS C . 30204 1 240 . 1 1 22 22 LYS CA C 13 59.0 0.2 . 1 . . . A 22 LYS CA . 30204 1 241 . 1 1 22 22 LYS CB C 13 32.6 0.2 . 1 . . . A 22 LYS CB . 30204 1 242 . 1 1 22 22 LYS CG C 13 25.5 0.2 . 1 . . . A 22 LYS CG . 30204 1 243 . 1 1 22 22 LYS CD C 13 29.5 0.2 . 1 . . . A 22 LYS CD . 30204 1 244 . 1 1 22 22 LYS N N 15 119.4 0.2 . 1 . . . A 22 LYS N . 30204 1 245 . 1 1 23 23 LEU H H 1 8.18 0.02 . 1 . . . A 23 LEU H . 30204 1 246 . 1 1 23 23 LEU HA H 1 4.08 0.02 . 1 . . . A 23 LEU HA . 30204 1 247 . 1 1 23 23 LEU HB2 H 1 1.94 0.02 . 2 . . . A 23 LEU HB2 . 30204 1 248 . 1 1 23 23 LEU HB3 H 1 1.54 0.02 . 2 . . . A 23 LEU HB3 . 30204 1 249 . 1 1 23 23 LEU HG H 1 1.65 0.02 . 1 . . . A 23 LEU HG . 30204 1 250 . 1 1 23 23 LEU HD11 H 1 0.92 0.02 . 2 . . . A 23 LEU HD11 . 30204 1 251 . 1 1 23 23 LEU HD12 H 1 0.92 0.02 . 2 . . . A 23 LEU HD12 . 30204 1 252 . 1 1 23 23 LEU HD13 H 1 0.92 0.02 . 2 . . . A 23 LEU HD13 . 30204 1 253 . 1 1 23 23 LEU HD21 H 1 0.89 0.02 . 2 . . . A 23 LEU HD21 . 30204 1 254 . 1 1 23 23 LEU HD22 H 1 0.89 0.02 . 2 . . . A 23 LEU HD22 . 30204 1 255 . 1 1 23 23 LEU HD23 H 1 0.89 0.02 . 2 . . . A 23 LEU HD23 . 30204 1 256 . 1 1 23 23 LEU C C 13 178.3 0.2 . 1 . . . A 23 LEU C . 30204 1 257 . 1 1 23 23 LEU CA C 13 57.2 0.2 . 1 . . . A 23 LEU CA . 30204 1 258 . 1 1 23 23 LEU CB C 13 41.3 0.2 . 1 . . . A 23 LEU CB . 30204 1 259 . 1 1 23 23 LEU CG C 13 26.7 0.2 . 1 . . . A 23 LEU CG . 30204 1 260 . 1 1 23 23 LEU CD1 C 13 24.6 0.2 . 2 . . . A 23 LEU CD1 . 30204 1 261 . 1 1 23 23 LEU CD2 C 13 25.7 0.2 . 2 . . . A 23 LEU CD2 . 30204 1 262 . 1 1 23 23 LEU N N 15 120.5 0.2 . 1 . . . A 23 LEU N . 30204 1 263 . 1 1 24 24 GLU H H 1 7.96 0.02 . 1 . . . A 24 GLU H . 30204 1 264 . 1 1 24 24 GLU HA H 1 4.08 0.02 . 1 . . . A 24 GLU HA . 30204 1 265 . 1 1 24 24 GLU C C 13 178.0 0.2 . 1 . . . A 24 GLU C . 30204 1 266 . 1 1 24 24 GLU CA C 13 58.6 0.2 . 1 . . . A 24 GLU CA . 30204 1 267 . 1 1 24 24 GLU CB C 13 28.7 0.2 . 1 . . . A 24 GLU CB . 30204 1 268 . 1 1 24 24 GLU CG C 13 35.4 0.2 . 1 . . . A 24 GLU CG . 30204 1 269 . 1 1 24 24 GLU N N 15 118.7 0.2 . 1 . . . A 24 GLU N . 30204 1 270 . 1 1 25 25 LYS H H 1 7.66 0.02 . 1 . . . A 25 LYS H . 30204 1 271 . 1 1 25 25 LYS HA H 1 4.32 0.02 . 1 . . . A 25 LYS HA . 30204 1 272 . 1 1 25 25 LYS HB2 H 1 1.99 0.02 . 2 . . . A 25 LYS HB2 . 30204 1 273 . 1 1 25 25 LYS HB3 H 1 1.84 0.02 . 2 . . . A 25 LYS HB3 . 30204 1 274 . 1 1 25 25 LYS HG2 H 1 1.54 0.02 . 2 . . . A 25 LYS HG2 . 30204 1 275 . 1 1 25 25 LYS HG3 H 1 1.47 0.02 . 2 . . . A 25 LYS HG3 . 30204 1 276 . 1 1 25 25 LYS C C 13 176.9 0.2 . 1 . . . A 25 LYS C . 30204 1 277 . 1 1 25 25 LYS CA C 13 56.7 0.2 . 1 . . . A 25 LYS CA . 30204 1 278 . 1 1 25 25 LYS CB C 13 32.3 0.2 . 1 . . . A 25 LYS CB . 30204 1 279 . 1 1 25 25 LYS CG C 13 24.9 0.2 . 1 . . . A 25 LYS CG . 30204 1 280 . 1 1 25 25 LYS CD C 13 28.8 0.2 . 1 . . . A 25 LYS CD . 30204 1 281 . 1 1 25 25 LYS N N 15 116.6 0.2 . 1 . . . A 25 LYS N . 30204 1 282 . 1 1 26 26 CYS H H 1 7.83 0.02 . 1 . . . A 26 CYS H . 30204 1 283 . 1 1 26 26 CYS HA H 1 4.50 0.02 . 1 . . . A 26 CYS HA . 30204 1 284 . 1 1 26 26 CYS HB2 H 1 3.18 0.02 . 2 . . . A 26 CYS HB2 . 30204 1 285 . 1 1 26 26 CYS HB3 H 1 3.30 0.02 . 2 . . . A 26 CYS HB3 . 30204 1 286 . 1 1 26 26 CYS CA C 13 57.8 0.2 . 1 . . . A 26 CYS CA . 30204 1 287 . 1 1 26 26 CYS CB C 13 41.6 0.2 . 1 . . . A 26 CYS CB . 30204 1 288 . 1 1 26 26 CYS N N 15 118.9 0.2 . 1 . . . A 26 CYS N . 30204 1 289 . 1 1 27 27 GLN H H 1 8.26 0.02 . 1 . . . A 27 GLN H . 30204 1 290 . 1 1 27 27 GLN HA H 1 4.37 0.02 . 1 . . . A 27 GLN HA . 30204 1 291 . 1 1 27 27 GLN HB2 H 1 2.17 0.02 . 2 . . . A 27 GLN HB2 . 30204 1 292 . 1 1 27 27 GLN HB3 H 1 2.04 0.02 . 2 . . . A 27 GLN HB3 . 30204 1 293 . 1 1 27 27 GLN HG2 H 1 2.47 0.02 . 2 . . . A 27 GLN HG2 . 30204 1 294 . 1 1 27 27 GLN HG3 H 1 2.40 0.02 . 2 . . . A 27 GLN HG3 . 30204 1 295 . 1 1 27 27 GLN HE21 H 1 7.56 0.02 . 2 . . . A 27 GLN HE21 . 30204 1 296 . 1 1 27 27 GLN HE22 H 1 6.87 0.02 . 2 . . . A 27 GLN HE22 . 30204 1 297 . 1 1 27 27 GLN C C 13 174.4 0.2 . 1 . . . A 27 GLN C . 30204 1 298 . 1 1 27 27 GLN CA C 13 55.9 0.2 . 1 . . . A 27 GLN CA . 30204 1 299 . 1 1 27 27 GLN CB C 13 29.7 0.2 . 1 . . . A 27 GLN CB . 30204 1 300 . 1 1 27 27 GLN CG C 13 34.1 0.2 . 1 . . . A 27 GLN CG . 30204 1 301 . 1 1 27 27 GLN N N 15 120.4 0.2 . 1 . . . A 27 GLN N . 30204 1 302 . 1 1 27 27 GLN NE2 N 15 111.8 0.2 . 1 . . . A 27 GLN NE2 . 30204 1 303 . 1 1 28 28 ALA H H 1 7.90 0.02 . 1 . . . A 28 ALA H . 30204 1 304 . 1 1 28 28 ALA HA H 1 4.14 0.02 . 1 . . . A 28 ALA HA . 30204 1 305 . 1 1 28 28 ALA HB1 H 1 1.40 0.02 . 1 . . . A 28 ALA HB1 . 30204 1 306 . 1 1 28 28 ALA HB2 H 1 1.40 0.02 . 1 . . . A 28 ALA HB2 . 30204 1 307 . 1 1 28 28 ALA HB3 H 1 1.40 0.02 . 1 . . . A 28 ALA HB3 . 30204 1 308 . 1 1 28 28 ALA CA C 13 53.9 0.2 . 1 . . . A 28 ALA CA . 30204 1 309 . 1 1 28 28 ALA CB C 13 19.7 0.2 . 1 . . . A 28 ALA CB . 30204 1 310 . 1 1 28 28 ALA N N 15 130.5 0.2 . 1 . . . A 28 ALA N . 30204 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 30204 _Spectral_peak_list.ID 1 _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.Experiment_ID 2 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 # FORMAT exasy 3D # INAME 1 H # INAME 2 h # INAME 3 N # CYANAFORMAT HhN 1 8.800 4.154 120.514 1 U 1.66e+06 0 e 0 0 0 0 2 8.798 1.986 120.499 1 U 7.25e+05 0 e 0 0 0 0 3 8.641 4.386 121.578 1 U 3.77e+06 0 e 0 0 0 0 4 8.641 2.861 121.580 1 U 1.59e+06 0 e 0 0 0 0 5 8.641 2.756 121.575 1 U 1.06e+06 0 e 0 0 0 0 6 8.647 4.733 121.551 1 U 1.66e+06 0 e 0 0 0 0 7 8.630 4.733 120.218 1 U 3.06e+06 0 e 0 0 0 0 8 8.628 4.462 120.220 1 U 1.34e+06 0 e 0 0 0 0 9 8.631 3.016 120.232 1 U 1.72e+06 0 e 0 0 0 0 10 8.453 7.901 120.561 1 U 1.85e+06 0 e 0 0 0 0 11 8.458 4.113 120.517 1 U 1.31e+06 0 e 0 0 0 0 12 8.457 3.015 120.488 1 U 5.39e+05 0 e 0 0 0 0 13 8.455 2.364 120.563 1 U 1.2e+06 0 e 0 0 0 0 14 8.454 2.146 120.534 1 U 2.36e+06 0 e 0 0 0 0 15 8.459 4.464 120.623 1 U 5.15e+05 0 e 0 0 0 0 16 7.897 8.469 119.479 1 U 2.35e+06 0 e 0 0 0 0 17 7.898 7.697 119.479 1 U 1.48e+06 0 e 0 0 0 0 18 7.898 4.044 119.449 1 U 1.31e+06 0 e 0 0 0 0 19 7.898 2.085 119.452 1 U 6.5e+05 0 e 0 0 0 0 20 7.898 1.937 119.468 1 U 3.61e+06 0 e 0 0 0 0 21 7.907 1.738 119.412 1 U 5.43e+05 0 e 0 0 0 0 22 7.907 4.460 119.500 1 U 5.72e+04 0 e 0 0 0 0 23 7.660 7.887 119.228 1 U 1.99e+06 0 e 0 0 0 0 24 7.666 8.194 119.197 1 U 1.77e+06 0 e 0 0 0 0 25 7.661 3.794 119.209 1 U 9.58e+05 0 e 0 0 0 0 26 7.664 4.039 119.202 1 U 4.59e+05 0 e 0 0 0 0 27 7.661 1.928 119.211 1 U 3.74e+06 0 e 0 0 0 0 28 7.662 1.714 119.198 1 U 2.43e+06 0 e 0 0 0 0 29 7.661 1.102 119.215 1 U 7.65e+05 0 e 0 0 0 0 30 7.662 0.865 119.140 1 U 7.82e+05 0 e 0 0 0 0 31 8.192 7.668 119.862 1 U 1.55e+06 0 e 0 0 0 0 32 8.194 7.926 119.886 1 U 1.6e+06 0 e 0 0 0 0 33 8.194 4.108 119.887 1 U 5.53e+05 0 e 0 0 0 0 34 8.193 3.870 119.884 1 U 1.47e+06 0 e 0 0 0 0 35 8.192 1.919 119.869 1 U 5.2e+06 0 e 0 0 0 0 36 8.195 1.742 119.847 1 U 7.84e+05 0 e 0 0 0 0 37 8.191 0.916 119.922 1 U 7.11e+05 0 e 0 0 0 0 38 7.927 8.200 117.927 1 U 2.01e+06 0 e 0 0 0 0 39 7.926 4.080 117.889 1 U 1.67e+06 0 e 0 0 0 0 40 7.928 3.869 117.918 1 U 4.95e+05 0 e 0 0 0 0 41 7.926 1.928 117.921 1 U 3.94e+06 0 e 0 0 0 0 42 7.927 1.626 117.910 1 U 9.13e+05 0 e 0 0 0 0 43 7.920 8.247 120.394 1 U 2.98e+06 0 e 0 0 0 0 44 7.920 4.094 120.360 1 U 1.86e+06 0 e 0 0 0 0 45 7.916 3.780 120.320 1 U 5.96e+05 0 e 0 0 0 0 46 7.916 2.521 120.415 1 U 9.45e+05 0 e 0 0 0 0 47 7.920 2.273 120.371 1 U 1.88e+06 0 e 0 0 0 0 48 7.920 2.158 120.298 1 U 1.14e+06 0 e 0 0 0 0 49 7.918 1.935 120.378 1 U 9.99e+05 0 e 0 0 0 0 50 7.918 2.370 120.400 1 U 5.96e+05 0 e 0 0 0 0 51 8.229 7.680 120.617 1 U 1.46e+06 0 e 0 0 0 0 52 8.235 7.925 120.570 1 U 2.48e+06 0 e 0 0 0 0 53 8.232 4.062 120.573 1 U 1.47e+06 0 e 0 0 0 0 54 8.228 1.880 120.605 1 U 1.94e+06 0 e 0 0 0 0 55 8.233 1.617 120.586 1 U 3.16e+06 0 e 0 0 0 0 56 8.226 2.268 120.589 1 U 8.51e+05 0 e 0 0 0 0 57 7.670 8.244 116.155 1 U 1.86e+06 0 e 0 0 0 0 58 7.676 4.007 116.169 1 U 1.73e+06 0 e 0 0 0 0 59 7.676 2.529 116.200 1 U 7.07e+05 0 e 0 0 0 0 60 7.674 2.115 116.174 1 U 2.73e+06 0 e 0 0 0 0 61 7.677 1.886 116.184 1 U 8.97e+05 0 e 0 0 0 0 62 7.677 7.400 116.104 1 U 1.2e+06 0 e 0 0 0 0 63 7.384 7.674 116.397 1 U 2.37e+06 0 e 0 0 0 0 64 7.382 8.012 116.382 1 U 1.97e+06 0 e 0 0 0 0 65 7.381 4.264 116.405 1 U 1.14e+06 0 e 0 0 0 0 66 7.381 3.985 116.383 1 U 5.09e+05 0 e 0 0 0 0 67 7.383 2.116 116.381 1 U 7.2e+05 0 e 0 0 0 0 68 7.382 1.874 116.334 1 U 1.72e+06 0 e 0 0 0 0 69 7.386 1.515 116.434 1 U 4.6e+05 0 e 0 0 0 0 70 8.004 7.391 115.667 1 U 2.19e+06 0 e 0 0 0 0 71 8.015 5.050 115.724 1 U 1.22e+06 0 e 0 0 0 0 72 8.009 4.278 115.714 1 U 6.27e+05 0 e 0 0 0 0 73 8.011 3.488 115.761 1 U 5.01e+05 0 e 0 0 0 0 74 8.010 2.680 115.711 1 U 6.73e+05 0 e 0 0 0 0 75 8.006 2.844 115.569 1 U 5.07e+05 0 e 0 0 0 0 76 8.002 1.881 115.671 1 U 8.81e+05 0 e 0 0 0 0 77 7.703 6.925 112.391 1 U 2.15e+07 0 e 0 0 0 0 78 6.919 7.710 112.394 1 U 1.62e+07 0 e 0 0 0 0 79 7.604 6.981 113.800 1 U 2.32e+07 0 e 0 0 0 0 80 7.604 2.932 113.779 1 U 7.19e+05 0 e 0 0 0 0 81 6.974 7.611 113.802 1 U 1.79e+07 0 e 0 0 0 0 82 7.593 4.473 117.666 1 U 2.42e+06 0 e 0 0 0 0 83 7.603 1.967 117.686 1 U 4.9e+05 0 e 0 0 0 0 84 7.599 0.959 117.620 1 U 9.37e+05 0 e 0 0 0 0 85 7.604 4.716 117.651 1 U 1.6e+06 0 e 0 0 0 0 86 8.719 8.415 120.916 1 U 6.36e+05 0 e 0 0 0 0 87 8.721 4.712 120.903 1 U 1.76e+06 0 e 0 0 0 0 88 8.725 4.403 120.892 1 U 6.66e+05 0 e 0 0 0 0 89 8.722 2.993 120.921 1 U 8.58e+05 0 e 0 0 0 0 90 8.723 2.692 120.924 1 U 2.12e+06 0 e 0 0 0 0 91 8.414 8.704 120.598 1 U 1.54e+06 0 e 0 0 0 0 92 8.411 8.231 120.611 1 U 1.8e+06 0 e 0 0 0 0 93 8.409 4.409 120.620 1 U 1.03e+06 0 e 0 0 0 0 94 8.410 4.104 120.610 1 U 1.55e+06 0 e 0 0 0 0 95 8.409 2.691 120.611 1 U 6.39e+05 0 e 0 0 0 0 96 8.411 2.122 120.617 1 U 2.65e+06 0 e 0 0 0 0 97 7.934 8.265 121.044 1 U 2.21e+06 0 e 0 0 0 0 98 7.937 4.399 121.089 1 U 6.18e+05 0 e 0 0 0 0 99 7.935 3.904 121.079 1 U 1.37e+06 0 e 0 0 0 0 100 7.937 1.943 121.063 1 U 4.18e+06 0 e 0 0 0 0 101 7.943 1.506 121.065 1 U 5.52e+05 0 e 0 0 0 0 102 7.935 0.959 121.118 1 U 1.22e+06 0 e 0 0 0 0 103 7.866 4.108 118.483 1 U 1.6e+06 0 e 0 0 0 0 104 7.865 3.907 118.473 1 U 5.65e+05 0 e 0 0 0 0 105 7.867 1.918 118.460 1 U 4.4e+06 0 e 0 0 0 0 106 7.869 1.601 118.456 1 U 8.3e+05 0 e 0 0 0 0 107 7.770 8.186 119.378 1 U 2.16e+06 0 e 0 0 0 0 108 7.770 4.076 119.388 1 U 1.82e+06 0 e 0 0 0 0 109 7.770 3.878 119.443 1 U 5.88e+05 0 e 0 0 0 0 110 7.772 2.046 119.391 1 U 2.05e+06 0 e 0 0 0 0 111 7.773 1.909 119.385 1 U 1.87e+06 0 e 0 0 0 0 112 7.773 1.683 119.393 1 U 1.26e+06 0 e 0 0 0 0 113 8.177 7.775 120.496 1 U 1.73e+06 0 e 0 0 0 0 114 8.176 7.978 120.448 1 U 1.78e+06 0 e 0 0 0 0 115 8.178 4.081 120.505 1 U 2.25e+06 0 e 0 0 0 0 116 8.173 1.941 120.500 1 U 1.6e+06 0 e 0 0 0 0 117 8.174 2.035 120.500 1 U 6.24e+05 0 e 0 0 0 0 118 8.178 1.561 120.492 1 U 2.39e+06 0 e 0 0 0 0 119 8.178 1.652 120.500 1 U 7.66e+05 0 e 0 0 0 0 120 8.177 0.895 120.500 1 U 7.35e+05 0 e 0 0 0 0 121 7.961 7.676 118.711 1 U 1.42e+06 0 e 0 0 0 0 122 7.962 8.166 118.692 1 U 2.57e+06 0 e 0 0 0 0 123 7.962 4.078 118.693 1 U 2.5e+06 0 e 0 0 0 0 124 7.960 2.531 118.688 1 U 9.08e+05 0 e 0 0 0 0 125 7.964 2.151 118.713 1 U 2.41e+06 0 e 0 0 0 0 126 7.958 1.953 118.704 1 U 1.3e+06 0 e 0 0 0 0 127 7.961 1.563 118.710 1 U 4.38e+05 0 e 0 0 0 0 128 7.656 7.973 116.610 1 U 1.47e+06 0 e 0 0 0 0 129 7.656 7.853 116.633 1 U 2.19e+06 0 e 0 0 0 0 130 7.660 4.334 116.604 1 U 9.14e+05 0 e 0 0 0 0 131 7.656 4.075 116.610 1 U 8.77e+05 0 e 0 0 0 0 132 7.649 2.147 116.628 1 U 5.54e+05 0 e 0 0 0 0 133 7.660 2.007 116.545 1 U 6.91e+05 0 e 0 0 0 0 134 7.656 1.845 116.628 1 U 1.45e+06 0 e 0 0 0 0 135 7.655 1.523 116.616 1 U 6.62e+05 0 e 0 0 0 0 136 7.837 8.265 118.904 1 U 1.24e+06 0 e 0 0 0 0 137 7.830 4.515 118.852 1 U 1.34e+06 0 e 0 0 0 0 138 7.834 4.340 118.807 1 U 8.07e+05 0 e 0 0 0 0 139 7.835 3.307 118.906 1 U 1.67e+06 0 e 0 0 0 0 140 7.833 3.188 118.863 1 U 2.14e+06 0 e 0 0 0 0 141 7.550 6.876 111.795 1 U 1.82e+07 0 e 0 0 0 0 142 6.869 7.557 111.798 1 U 1.41e+07 0 e 0 0 0 0 143 7.895 8.258 130.481 1 U 1.2e+06 0 e 0 0 0 0 144 7.897 4.371 130.471 1 U 1.48e+06 0 e 0 0 0 0 145 7.900 4.155 130.465 1 U 4.87e+05 0 e 0 0 0 0 146 7.890 1.405 130.492 1 U 7.75e+05 0 e 0 0 0 0 147 8.257 4.517 120.395 1 U 9.69e+05 0 e 0 0 0 0 148 8.257 4.378 120.395 1 U 7.26e+05 0 e 0 0 0 0 149 8.256 2.058 120.395 1 U 1.12e+06 0 e 0 0 0 0 150 8.257 2.168 120.395 1 U 7.24e+05 0 e 0 0 0 0 151 8.250 1.307 120.395 1 U 8.35e+05 0 e 0 0 0 0 152 8.250 0.948 120.395 1 U 6.8e+05 0 e 0 0 0 0 153 8.251 1.943 120.395 1 U 1.72e+06 0 e 0 0 0 0 154 8.251 3.878 120.395 1 U 8.84e+05 0 e 0 0 0 0 155 8.250 4.103 120.395 1 U 8.53e+05 0 e 0 0 0 0 ; loop_ _Spectral_dim.ID _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.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 HN . . 2500 Hz 4.85 . . 30204 1 2 H 1 H . . 5000 Hz 4.85 . . 30204 1 3 N 15 HN . aliased 680 Hz 116 . . 30204 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30204 _Spectral_peak_list.ID 2 _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.Experiment_ID 3 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 # FORMAT xeasy3D # INAME 1 H # INAME 2 h # INAME 3 C # CYANAFORMAT HhC 1 3.486 8.031 49.813 1 U 6.36e+04 0 e 0 0 0 0 2 3.487 3.702 49.948 1 U 1.74e+06 0 e 0 0 0 0 3 3.694 3.491 49.945 1 U 2.44e+06 0 e 0 0 0 0 4 3.694 2.040 49.941 1 U 3.87e+05 0 e 0 0 0 0 5 3.487 2.052 49.946 1 U 2.9e+05 0 e 0 0 0 0 6 3.489 2.271 49.916 1 U 9.47e+04 0 e 0 0 0 0 7 4.464 7.598 63.698 1 U 2.94e+05 0 e 0 0 0 0 8 4.464 2.276 63.697 1 U 2.46e+05 0 e 0 0 0 0 9 4.463 2.028 63.704 1 U 1.57e+05 0 e 0 0 0 0 10 4.463 0.959 63.692 1 U 1.89e+05 0 e 0 0 0 0 11 2.272 0.950 31.146 1 U 6.18e+04 0 e 0 0 0 0 12 2.271 2.027 31.104 1 U 2.35e+06 0 e 0 0 0 0 13 2.272 3.497 31.093 1 U 7.23e+04 0 e 0 0 0 0 14 2.005 3.492 31.057 1 U 6.71e+04 0 e 0 0 0 0 15 2.005 3.709 31.116 1 U 8.19e+04 0 e 0 0 0 0 16 2.008 4.468 31.087 1 U 1e+05 0 e 0 0 0 0 17 2.272 4.464 31.113 1 U 1.62e+05 0 e 0 0 0 0 18 1.994 5.563 30.999 1 U 1.04e+05 0 e 0 0 0 0 19 2.007 2.276 31.099 1 U 2.01e+06 0 e 0 0 0 0 20 2.055 3.489 27.272 1 U 1.61e+05 0 e 0 0 0 0 21 2.026 3.489 27.258 1 U 1.7e+05 0 e 0 0 0 0 22 2.025 3.702 27.260 1 U 1.45e+05 0 e 0 0 0 0 23 2.054 3.701 27.259 1 U 1.8e+05 0 e 0 0 0 0 24 2.025 2.274 27.253 1 U 5.84e+05 0 e 0 0 0 0 25 2.054 2.280 27.292 1 U 6.29e+05 0 e 0 0 0 0 26 3.782 7.667 64.184 1 U 1.65e+05 0 e 0 0 0 0 27 3.783 7.922 64.197 1 U 1.04e+05 0 e 0 0 0 0 28 3.784 8.211 64.184 1 U 9.47e+04 0 e 0 0 0 0 29 3.781 2.269 64.188 1 U 1.36e+05 0 e 0 0 0 0 30 3.784 2.151 64.198 1 U 9.3e+04 0 e 0 0 0 0 31 3.783 1.716 64.186 1 U 1.45e+05 0 e 0 0 0 0 32 3.783 1.091 64.203 1 U 2.35e+05 0 e 0 0 0 0 33 3.782 0.882 64.206 1 U 3.35e+05 0 e 0 0 0 0 34 1.912 8.200 37.667 1 U 1.62e+05 0 e 0 0 0 0 35 1.913 7.668 37.662 1 U 3.33e+05 0 e 0 0 0 0 36 1.913 4.460 37.643 1 U 1.12e+05 0 e 0 0 0 0 37 1.910 1.715 37.660 1 U 3.1e+05 0 e 0 0 0 0 38 1.912 0.882 37.667 1 U 5.41e+05 0 e 0 0 0 0 39 1.906 1.097 37.705 1 U 6.65e+04 0 e 0 0 0 0 40 1.707 0.854 28.404 1 U 4.4e+05 0 e 0 0 0 0 41 1.707 1.089 28.398 1 U 1.67e+06 0 e 0 0 0 0 42 1.705 3.792 28.380 1 U 1.02e+05 0 e 0 0 0 0 43 1.708 7.666 28.399 1 U 2.77e+05 0 e 0 0 0 0 44 1.078 7.670 28.399 1 U 1e+05 0 e 0 0 0 0 45 1.079 3.790 28.397 1 U 1.42e+05 0 e 0 0 0 0 46 1.082 1.909 28.386 1 U 1.08e+05 0 e 0 0 0 0 47 1.080 1.716 28.400 1 U 1.51e+06 0 e 0 0 0 0 48 1.080 0.855 28.405 1 U 5.64e+05 0 e 0 0 0 0 49 0.872 8.201 18.610 1 U 1.25e+05 0 e 0 0 0 0 50 0.869 7.672 18.575 1 U 6.59e+04 0 e 0 0 0 0 51 0.873 4.080 18.613 1 U 1.76e+05 0 e 0 0 0 0 52 0.873 3.790 18.618 1 U 2.88e+05 0 e 0 0 0 0 53 0.873 1.918 18.617 1 U 7.9e+05 0 e 0 0 0 0 54 0.829 7.666 13.807 1 U 6.1e+04 0 e 0 0 0 0 55 0.832 4.461 13.777 1 U 1.44e+05 0 e 0 0 0 0 56 0.833 4.080 13.805 1 U 8.08e+04 0 e 0 0 0 0 57 0.829 3.794 13.758 1 U 9.55e+04 0 e 0 0 0 0 58 0.829 3.295 13.788 1 U 6.27e+04 0 e 0 0 0 0 59 0.830 3.182 13.785 1 U 1.29e+05 0 e 0 0 0 0 60 0.829 2.046 13.743 1 U 1.41e+05 0 e 0 0 0 0 61 0.831 1.915 13.788 1 U 4.47e+05 0 e 0 0 0 0 62 0.832 1.711 13.780 1 U 5.47e+05 0 e 0 0 0 0 63 0.831 1.077 13.777 1 U 7.96e+05 0 e 0 0 0 0 64 0.895 3.867 12.619 1 U 2.14e+05 0 e 0 0 0 0 65 0.890 1.645 12.603 1 U 2.67e+05 0 e 0 0 0 0 66 0.896 1.952 12.583 1 U 2.48e+05 0 e 0 0 0 0 67 0.895 2.145 12.637 1 U 1.36e+05 0 e 0 0 0 0 68 0.896 1.275 12.624 1 U 4.14e+05 0 e 0 0 0 0 69 0.955 3.871 18.685 1 U 2.54e+05 0 e 0 0 0 0 70 0.960 4.042 18.692 1 U 1.3e+05 0 e 0 0 0 0 71 0.956 1.950 18.683 1 U 6.59e+05 0 e 0 0 0 0 72 0.956 1.640 18.674 1 U 4.26e+05 0 e 0 0 0 0 73 0.960 7.948 18.692 1 U 8.15e+04 0 e 0 0 0 0 74 0.957 8.256 18.675 1 U 1.55e+05 0 e 0 0 0 0 75 1.945 8.260 37.079 1 U 2.91e+05 0 e 0 0 0 0 76 1.944 7.943 37.092 1 U 1.38e+05 0 e 0 0 0 0 77 1.946 7.596 37.046 1 U 5.22e+04 0 e 0 0 0 0 78 1.941 3.866 37.049 1 U 7.55e+04 0 e 0 0 0 0 79 1.945 1.656 37.076 1 U 1.86e+05 0 e 0 0 0 0 80 1.947 1.296 37.078 1 U 8.63e+04 0 e 0 0 0 0 81 1.944 0.961 37.079 1 U 4.64e+05 0 e 0 0 0 0 82 1.638 8.259 28.489 1 U 1.59e+05 0 e 0 0 0 0 83 1.283 8.259 28.476 1 U 1.2e+05 0 e 0 0 0 0 84 1.284 3.867 28.456 1 U 9.25e+04 0 e 0 0 0 0 85 1.633 3.869 28.466 1 U 7.43e+04 0 e 0 0 0 0 86 1.641 1.947 28.453 1 U 1.81e+05 0 e 0 0 0 0 87 1.283 1.953 28.463 1 U 9.83e+04 0 e 0 0 0 0 88 1.284 1.644 28.479 1 U 1.6e+06 0 e 0 0 0 0 89 1.283 0.934 28.505 1 U 2.15e+05 0 e 0 0 0 0 90 1.638 0.937 28.485 1 U 2.07e+05 0 e 0 0 0 0 91 1.638 1.291 28.478 1 U 1.73e+06 0 e 0 0 0 0 92 3.860 8.260 63.214 1 U 1.79e+05 0 e 0 0 0 0 93 3.861 7.940 63.254 1 U 8.77e+04 0 e 0 0 0 0 94 3.860 7.783 63.198 1 U 9.74e+04 0 e 0 0 0 0 95 3.861 2.040 63.199 1 U 1.51e+05 0 e 0 0 0 0 96 3.861 1.931 63.198 1 U 1.09e+05 0 e 0 0 0 0 97 3.861 1.670 63.212 1 U 1.93e+05 0 e 0 0 0 0 98 3.859 1.290 63.221 1 U 1.51e+05 0 e 0 0 0 0 99 3.860 0.954 63.223 1 U 2.47e+05 0 e 0 0 0 0 100 4.147 8.810 51.751 1 U 2.48e+05 0 e 0 0 0 0 101 4.146 1.580 51.742 1 U 6.36e+05 0 e 0 0 0 0 102 1.572 8.809 19.374 1 U 9.35e+04 0 e 0 0 0 0 103 1.571 4.150 19.359 1 U 8.96e+05 0 e 0 0 0 0 104 1.398 7.904 19.738 1 U 2.64e+05 0 e 0 0 0 0 105 1.397 4.144 19.735 1 U 4.9e+05 0 e 0 0 0 0 106 4.141 7.904 53.946 1 U 1e+05 0 e 0 0 0 0 107 4.139 1.407 53.925 1 U 3.03e+05 0 e 0 0 0 0 108 4.500 8.261 57.866 1 U 1.21e+05 0 e 0 0 0 0 109 4.506 7.838 57.826 1 U 6.39e+04 0 e 0 0 0 0 110 4.502 3.304 57.864 1 U 9.12e+04 0 e 0 0 0 0 111 4.504 3.191 57.821 1 U 8.09e+04 0 e 0 0 0 0 112 3.298 7.841 41.588 1 U 1.69e+05 0 e 0 0 0 0 113 3.294 8.262 41.604 1 U 6.54e+04 0 e 0 0 0 0 114 3.297 4.506 41.587 1 U 1.18e+05 0 e 0 0 0 0 115 3.298 4.083 41.614 1 U 1e+05 0 e 0 0 0 0 116 3.296 3.185 41.581 1 U 2.76e+06 0 e 0 0 0 0 117 3.296 0.857 41.597 1 U 9.74e+04 0 e 0 0 0 0 118 3.297 0.922 41.588 1 U 4.91e+04 0 e 0 0 0 0 119 3.180 0.928 41.541 1 U 5.18e+04 0 e 0 0 0 0 120 3.183 0.853 41.576 1 U 8.64e+04 0 e 0 0 0 0 121 3.181 3.303 41.576 1 U 2.29e+06 0 e 0 0 0 0 122 3.180 4.089 41.588 1 U 6.87e+04 0 e 0 0 0 0 123 3.180 4.506 41.583 1 U 1.15e+05 0 e 0 0 0 0 124 3.179 7.837 41.594 1 U 1.75e+05 0 e 0 0 0 0 125 3.179 8.266 41.625 1 U 4.62e+04 0 e 0 0 0 0 126 3.132 8.459 39.224 1 U 6.48e+04 0 e 0 0 0 0 127 3.130 4.461 39.234 1 U 1.39e+05 0 e 0 0 0 0 128 3.131 8.643 39.194 1 U 9.94e+04 0 e 0 0 0 0 129 3.003 8.643 39.231 1 U 1.71e+05 0 e 0 0 0 0 130 3.006 8.460 39.194 1 U 5.47e+04 0 e 0 0 0 0 131 3.001 4.459 39.211 1 U 1.24e+05 0 e 0 0 0 0 132 3.002 3.135 39.225 1 U 2.46e+06 0 e 0 0 0 0 133 3.130 3.009 39.228 1 U 3.13e+06 0 e 0 0 0 0 134 3.134 0.932 39.194 1 U 7.77e+04 0 e 0 0 0 0 135 4.456 0.850 57.074 1 U 8.61e+04 0 e 0 0 0 0 136 4.450 1.921 57.102 1 U 1.59e+05 0 e 0 0 0 0 137 4.455 3.002 57.102 1 U 1.02e+05 0 e 0 0 0 0 138 4.455 3.139 57.102 1 U 1.51e+05 0 e 0 0 0 0 139 4.459 7.662 57.102 1 U 6.42e+04 0 e 0 0 0 0 140 4.457 8.455 57.102 1 U 6.53e+04 0 e 0 0 0 0 141 4.454 8.646 57.075 1 U 1.12e+05 0 e 0 0 0 0 142 2.981 8.735 39.812 1 U 8.06e+04 0 e 0 0 0 0 143 2.984 7.614 39.820 1 U 1.52e+05 0 e 0 0 0 0 144 2.988 2.911 39.825 1 U 4.41e+06 0 e 0 0 0 0 145 2.904 2.996 39.813 1 U 4.04e+06 0 e 0 0 0 0 146 2.906 7.613 39.829 1 U 1.47e+05 0 e 0 0 0 0 147 2.901 8.733 39.830 1 U 9.75e+04 0 e 0 0 0 0 148 2.854 8.650 40.694 1 U 1.99e+05 0 e 0 0 0 0 149 2.754 8.650 40.716 1 U 1.81e+05 0 e 0 0 0 0 150 2.752 2.856 40.707 1 U 3.83e+06 0 e 0 0 0 0 151 2.853 2.760 40.711 1 U 4.03e+06 0 e 0 0 0 0 152 2.854 1.938 40.700 1 U 3.74e+04 0 e 0 0 0 0 153 2.754 1.938 40.700 1 U 4.54e+04 0 e 0 0 0 0 154 2.827 8.009 39.286 1 U 7.39e+04 0 e 0 0 0 0 155 2.834 7.716 39.335 1 U 9.83e+04 0 e 0 0 0 0 156 2.831 2.672 39.326 1 U 2.81e+06 0 e 0 0 0 0 157 2.667 2.840 39.332 1 U 2.58e+06 0 e 0 0 0 0 158 2.669 7.717 39.347 1 U 9.31e+04 0 e 0 0 0 0 159 2.668 8.014 39.311 1 U 6.81e+04 0 e 0 0 0 0 160 2.667 5.047 39.336 1 U 3.99e+04 0 e 0 0 0 0 161 2.830 5.048 39.305 1 U 4.66e+04 0 e 0 0 0 0 162 2.681 8.736 40.868 1 U 3.16e+05 0 e 0 0 0 0 163 2.682 4.401 40.824 1 U 1.92e+05 0 e 0 0 0 0 164 2.681 8.417 40.842 1 U 1.38e+05 0 e 0 0 0 0 165 4.402 8.414 57.119 1 U 1.04e+05 0 e 0 0 0 0 166 4.399 2.690 57.120 1 U 2.1e+05 0 e 0 0 0 0 167 4.399 1.944 57.095 1 U 1.83e+05 0 e 0 0 0 0 168 4.400 8.743 57.114 1 U 9.47e+04 0 e 0 0 0 0 169 5.045 2.667 51.103 1 U 5.75e+04 0 e 0 0 0 0 170 5.045 3.704 51.121 1 U 9.28e+04 0 e 0 0 0 0 171 4.022 8.247 56.949 1 U 1.34e+05 0 e 0 0 0 0 172 4.019 7.676 56.920 1 U 6.49e+04 0 e 0 0 0 0 173 4.021 1.875 56.929 1 U 1.32e+05 0 e 0 0 0 0 174 4.021 1.611 56.913 1 U 2.55e+05 0 e 0 0 0 0 175 4.023 0.949 56.915 1 U 3.43e+05 0 e 0 0 0 0 176 4.078 8.188 57.169 1 U 1.68e+05 0 e 0 0 0 0 177 4.076 7.834 57.199 1 U 5.6e+04 0 e 0 0 0 0 178 4.078 7.970 57.196 1 U 6.65e+04 0 e 0 0 0 0 179 4.079 1.948 57.173 1 U 1.4e+05 0 e 0 0 0 0 180 4.075 1.637 57.196 1 U 7.79e+04 0 e 0 0 0 0 181 4.077 1.556 57.166 1 U 2.53e+05 0 e 0 0 0 0 182 4.077 0.918 57.160 1 U 4.22e+05 0 e 0 0 0 0 183 4.075 1.637 57.126 1 U 7.79e+04 0 e 0 0 0 0 184 1.870 8.243 41.813 1 U 1.61e+05 0 e 0 0 0 0 185 1.870 7.678 41.845 1 U 9.5e+04 0 e 0 0 0 0 186 1.869 4.028 41.802 1 U 1.5e+05 0 e 0 0 0 0 187 1.871 3.865 41.802 1 U 8.61e+04 0 e 0 0 0 0 188 1.868 1.609 41.785 1 U 1.88e+06 0 e 0 0 0 0 189 1.870 0.939 41.802 1 U 2.93e+05 0 e 0 0 0 0 190 1.600 0.945 41.815 1 U 3.46e+05 0 e 0 0 0 0 191 1.600 1.876 41.785 1 U 1.96e+06 0 e 0 0 0 0 192 1.607 3.862 41.803 1 U 6.78e+04 0 e 0 0 0 0 193 1.598 4.030 41.809 1 U 1.54e+05 0 e 0 0 0 0 194 1.599 8.245 41.789 1 U 2.51e+05 0 e 0 0 0 0 195 1.599 7.681 41.800 1 U 5.07e+04 0 e 0 0 0 0 196 1.944 8.187 41.314 1 U 2.02e+05 0 e 0 0 0 0 197 1.943 7.975 41.299 1 U 1.34e+05 0 e 0 0 0 0 198 1.941 4.091 41.331 1 U 1.21e+05 0 e 0 0 0 0 199 1.942 3.910 41.325 1 U 8.08e+04 0 e 0 0 0 0 200 1.942 1.555 41.316 1 U 1.87e+06 0 e 0 0 0 0 201 1.942 0.906 41.310 1 U 3.51e+05 0 e 0 0 0 0 202 1.543 0.908 41.304 1 U 4.2e+05 0 e 0 0 0 0 203 1.543 1.950 41.313 1 U 1.88e+06 0 e 0 0 0 0 204 1.543 3.897 41.308 1 U 5.6e+04 0 e 0 0 0 0 205 1.545 4.072 41.331 1 U 1.72e+05 0 e 0 0 0 0 206 1.543 7.973 41.336 1 U 5.99e+04 0 e 0 0 0 0 207 1.544 8.187 41.329 1 U 2.25e+05 0 e 0 0 0 0 208 1.686 8.244 26.815 1 U 7.48e+04 0 e 0 0 0 0 209 1.682 4.020 26.792 1 U 7.43e+04 0 e 0 0 0 0 210 1.683 1.875 26.813 1 U 7.02e+05 0 e 0 0 0 0 211 1.649 8.193 26.735 1 U 6.09e+04 0 e 0 0 0 0 212 1.653 4.069 26.698 1 U 5.71e+04 0 e 0 0 0 0 213 1.651 1.950 26.698 1 U 2.28e+05 0 e 0 0 0 0 214 0.948 7.596 25.436 1 U 7.36e+04 0 e 0 0 0 0 215 0.948 7.941 25.398 1 U 6.97e+04 0 e 0 0 0 0 216 0.948 8.249 25.398 1 U 5.64e+04 0 e 0 0 0 0 217 0.950 4.463 25.440 1 U 1.06e+05 0 e 0 0 0 0 218 0.950 4.040 25.398 1 U 1.81e+05 0 e 0 0 0 0 219 0.950 3.903 25.398 1 U 1.37e+05 0 e 0 0 0 0 220 0.952 1.955 25.398 1 U 2.08e+05 0 e 0 0 0 0 221 0.893 4.078 25.728 1 U 7.89e+04 0 e 0 0 0 0 222 0.893 3.873 25.700 1 U 9.27e+04 0 e 0 0 0 0 223 0.891 1.940 25.731 1 U 2.33e+05 0 e 0 0 0 0 224 0.916 4.025 25.617 1 U 1.39e+05 0 e 0 0 0 0 225 0.916 3.898 25.641 1 U 1.02e+05 0 e 0 0 0 0 226 0.921 7.950 25.622 1 U 5.73e+04 0 e 0 0 0 0 227 0.913 1.918 25.624 1 U 1.68e+05 0 e 0 0 0 0 228 0.926 4.080 24.551 1 U 3.5e+05 0 e 0 0 0 0 229 0.925 3.876 24.546 1 U 1.18e+05 0 e 0 0 0 0 230 0.925 8.198 24.586 1 U 6.89e+04 0 e 0 0 0 0 231 0.925 3.145 24.544 1 U 1.73e+05 0 e 0 0 0 0 232 0.925 3.309 24.543 1 U 8.35e+04 0 e 0 0 0 0 233 0.924 3.002 24.573 1 U 7.5e+04 0 e 0 0 0 0 234 0.925 1.922 24.554 1 U 4.8e+05 0 e 0 0 0 0 235 0.927 1.571 24.586 1 U 3.14e+05 0 e 0 0 0 0 236 3.858 8.214 60.119 1 U 1.94e+05 0 e 0 0 0 0 237 3.855 7.943 60.077 1 U 8.27e+04 0 e 0 0 0 0 238 3.859 1.909 60.126 1 U 4.09e+05 0 e 0 0 0 0 239 3.859 1.750 60.114 1 U 1.36e+05 0 e 0 0 0 0 240 3.858 1.601 60.118 1 U 2.51e+05 0 e 0 0 0 0 241 3.858 0.916 60.139 1 U 2.06e+05 0 e 0 0 0 0 242 1.909 8.204 29.857 1 U 2.81e+05 0 e 0 0 0 0 243 1.908 0.925 29.886 1 U 1.25e+05 0 e 0 0 0 0 244 1.908 4.086 29.886 1 U 1.15e+05 0 e 0 0 0 0 245 1.908 3.861 29.886 1 U 1.67e+05 0 e 0 0 0 0 246 1.908 3.225 29.886 1 U 2.2e+05 0 e 0 0 0 0 247 1.923 7.916 29.792 1 U 4.58e+05 0 e 0 0 0 0 248 1.923 7.667 29.792 1 U 1.86e+05 0 e 0 0 0 0 249 1.925 4.030 29.792 1 U 2.56e+05 0 e 0 0 0 0 250 1.924 3.242 29.792 1 U 3.07e+05 0 e 0 0 0 0 251 1.922 2.870 29.792 1 U 7.24e+04 0 e 0 0 0 0 252 3.900 7.940 59.984 1 U 1.82e+05 0 e 0 0 0 0 253 3.903 8.203 60.008 1 U 6.42e+04 0 e 0 0 0 0 254 3.902 1.940 59.976 1 U 4.11e+05 0 e 0 0 0 0 255 3.901 0.939 60.025 1 U 3.02e+05 0 e 0 0 0 0 256 3.901 1.525 59.987 1 U 1.45e+05 0 e 0 0 0 0 257 3.899 1.678 59.962 1 U 7.72e+04 0 e 0 0 0 0 258 3.904 1.451 60.008 1 U 8.29e+04 0 e 0 0 0 0 259 1.740 8.200 28.317 1 U 6.02e+04 0 e 0 0 0 0 260 1.738 3.865 28.248 1 U 8.98e+04 0 e 0 0 0 0 261 1.740 3.213 28.273 1 U 1.48e+05 0 e 0 0 0 0 262 1.737 1.913 28.294 1 U 1.2e+06 0 e 0 0 0 0 263 1.737 1.596 28.285 1 U 1.39e+06 0 e 0 0 0 0 264 1.584 1.742 28.275 1 U 1.08e+06 0 e 0 0 0 0 265 1.584 3.219 28.273 1 U 1.91e+05 0 e 0 0 0 0 266 1.583 3.861 28.292 1 U 6.1e+04 0 e 0 0 0 0 267 1.583 1.921 28.292 1 U 4.48e+05 0 e 0 0 0 0 268 4.033 7.913 59.089 1 U 2.16e+05 0 e 0 0 0 0 269 4.035 7.669 59.102 1 U 5.99e+04 0 e 0 0 0 0 270 4.039 1.931 59.080 1 U 4.8e+05 0 e 0 0 0 0 271 4.039 1.730 59.102 1 U 1.16e+05 0 e 0 0 0 0 272 4.039 1.637 59.102 1 U 1.45e+05 0 e 0 0 0 0 273 1.618 7.914 27.417 1 U 4.43e+04 0 e 0 0 0 0 274 1.733 7.906 27.392 1 U 4.94e+04 0 e 0 0 0 0 275 1.624 4.033 27.353 1 U 7.32e+04 0 e 0 0 0 0 276 1.736 4.035 27.392 1 U 4.43e+04 0 e 0 0 0 0 277 1.732 3.245 27.361 1 U 1.4e+05 0 e 0 0 0 0 278 1.620 3.246 27.355 1 U 2.36e+05 0 e 0 0 0 0 279 1.732 1.931 27.392 1 U 1.03e+06 0 e 0 0 0 0 280 1.620 1.931 27.392 1 U 8.37e+05 0 e 0 0 0 0 281 1.731 1.635 27.352 1 U 3.46e+06 0 e 0 0 0 0 282 1.622 1.745 27.392 1 U 2.39e+06 0 e 0 0 0 0 283 3.217 7.601 43.100 1 U 1.57e+05 0 e 0 0 0 0 284 3.226 1.916 43.129 1 U 3.06e+05 0 e 0 0 0 0 285 3.227 1.748 43.128 1 U 2.88e+05 0 e 0 0 0 0 286 3.222 1.599 43.111 1 U 2.67e+05 0 e 0 0 0 0 287 3.237 7.404 43.293 1 U 7.24e+04 0 e 0 0 0 0 288 3.238 1.926 43.281 1 U 2.38e+05 0 e 0 0 0 0 289 3.240 1.735 43.281 1 U 1.64e+05 0 e 0 0 0 0 290 3.240 1.617 43.281 1 U 1.73e+05 0 e 0 0 0 0 291 3.980 7.680 58.170 1 U 1.87e+05 0 e 0 0 0 0 292 3.980 7.387 58.162 1 U 9.47e+04 0 e 0 0 0 0 293 3.979 2.307 58.180 1 U 1.28e+05 0 e 0 0 0 0 294 3.977 2.503 58.208 1 U 5.91e+04 0 e 0 0 0 0 295 3.982 2.102 58.208 1 U 2.58e+05 0 e 0 0 0 0 296 2.102 7.678 29.385 1 U 2.24e+05 0 e 0 0 0 0 297 2.103 7.388 29.368 1 U 8.75e+04 0 e 0 0 0 0 298 2.100 3.991 29.354 1 U 1.49e+05 0 e 0 0 0 0 299 2.102 2.513 29.354 1 U 2.13e+05 0 e 0 0 0 0 300 2.099 2.327 29.354 1 U 1.1e+06 0 e 0 0 0 0 301 2.307 7.686 35.563 1 U 5.98e+04 0 e 0 0 0 0 302 2.513 7.680 35.606 1 U 1e+05 0 e 0 0 0 0 303 2.311 3.995 35.622 1 U 8.81e+04 0 e 0 0 0 0 304 2.312 2.124 35.600 1 U 2.01e+06 0 e 0 0 0 0 305 2.515 2.124 35.600 1 U 9.76e+05 0 e 0 0 0 0 306 4.256 7.392 57.149 1 U 1.68e+05 0 e 0 0 0 0 307 4.256 8.013 57.160 1 U 9.48e+04 0 e 0 0 0 0 308 4.258 1.882 57.114 1 U 5.64e+05 0 e 0 0 0 0 309 4.259 1.559 57.114 1 U 6e+04 0 e 0 0 0 0 310 4.259 1.505 57.114 1 U 5.31e+04 0 e 0 0 0 0 311 4.325 7.671 56.701 1 U 1.27e+05 0 e 0 0 0 0 312 4.324 7.843 56.739 1 U 6.48e+04 0 e 0 0 0 0 313 4.324 1.994 56.739 1 U 1.82e+05 0 e 0 0 0 0 314 4.324 1.847 56.739 1 U 1.7e+05 0 e 0 0 0 0 315 4.325 1.696 56.739 1 U 5.7e+04 0 e 0 0 0 0 316 4.325 1.515 56.739 1 U 7.53e+04 0 e 0 0 0 0 317 1.890 8.020 33.434 1 U 7.51e+04 0 e 0 0 0 0 318 1.844 8.014 33.457 1 U 6.16e+04 0 e 0 0 0 0 319 1.885 7.391 33.452 1 U 1.77e+05 0 e 0 0 0 0 320 1.854 7.394 33.420 1 U 1.29e+05 0 e 0 0 0 0 321 1.844 4.262 33.232 1 U 3e+05 0 e 0 0 0 0 322 1.887 4.261 33.331 1 U 2.12e+05 0 e 0 0 0 0 323 1.886 1.544 33.392 1 U 1.42e+05 0 e 0 0 0 0 324 1.840 1.543 33.408 1 U 9.62e+04 0 e 0 0 0 0 325 1.534 1.843 24.838 1 U 2.94e+05 0 e 0 0 0 0 326 1.470 1.842 24.830 1 U 2.94e+05 0 e 0 0 0 0 327 1.534 3.005 24.792 1 U 5.03e+04 0 e 0 0 0 0 328 1.473 2.995 24.792 1 U 4.35e+04 0 e 0 0 0 0 329 1.536 1.701 24.792 1 U 2.24e+06 0 e 0 0 0 0 330 1.470 1.696 24.792 1 U 2.76e+06 0 e 0 0 0 0 331 2.041 8.263 29.716 1 U 1.14e+05 0 e 0 0 0 0 332 2.167 8.268 29.700 1 U 9.15e+04 0 e 0 0 0 0 333 2.168 4.371 29.664 1 U 1.45e+05 0 e 0 0 0 0 334 2.043 4.380 29.686 1 U 9.05e+04 0 e 0 0 0 0 335 2.044 2.395 29.666 1 U 2.35e+05 0 e 0 0 0 0 336 2.167 2.397 29.675 1 U 2.96e+05 0 e 0 0 0 0 337 2.167 2.059 29.664 1 U 3.48e+06 0 e 0 0 0 0 338 2.046 2.177 29.694 1 U 2.77e+06 0 e 0 0 0 0 339 2.399 4.377 34.131 1 U 5.97e+04 0 e 0 0 0 0 340 2.471 4.371 34.112 1 U 5.75e+04 0 e 0 0 0 0 341 2.470 8.259 34.166 1 U 5.21e+04 0 e 0 0 0 0 342 2.394 8.264 34.156 1 U 4.74e+04 0 e 0 0 0 0 343 2.401 2.064 34.187 1 U 1.21e+05 0 e 0 0 0 0 344 2.474 2.065 34.153 1 U 1.63e+05 0 e 0 0 0 0 345 2.475 2.182 34.142 1 U 3.66e+05 0 e 0 0 0 0 346 2.395 2.183 34.138 1 U 2.89e+05 0 e 0 0 0 0 347 2.392 2.470 34.139 1 U 5.78e+06 0 e 0 0 0 0 348 2.475 2.400 34.152 1 U 6.15e+06 0 e 0 0 0 0 349 4.370 2.057 31.989 1 U 2.51e+05 0 e 0 0 0 0 350 4.369 8.266 55.889 1 U 1.32e+05 0 e 0 0 0 0 351 4.367 7.903 55.885 1 U 1.91e+05 0 e 0 0 0 0 352 4.368 2.382 55.893 1 U 1.17e+05 0 e 0 0 0 0 353 4.366 2.179 55.901 1 U 1.7e+05 0 e 0 0 0 0 354 4.368 2.058 55.914 1 U 2.47e+05 0 e 0 0 0 0 355 4.376 8.652 56.146 1 U 4.98e+05 0 e 0 0 0 0 356 4.374 1.992 56.119 1 U 2.17e+05 0 e 0 0 0 0 357 4.375 2.347 56.102 1 U 9.03e+04 0 e 0 0 0 0 358 4.374 2.058 56.102 1 U 1.96e+05 0 e 0 0 0 0 359 4.378 8.819 56.102 1 U 4.36e+04 0 e 0 0 0 0 360 2.059 4.381 30.329 1 U 1.57e+05 0 e 0 0 0 0 361 1.972 4.381 30.336 1 U 1.44e+05 0 e 0 0 0 0 362 1.971 2.334 30.340 1 U 4.28e+05 0 e 0 0 0 0 363 2.060 2.329 30.298 1 U 2.84e+05 0 e 0 0 0 0 364 1.964 8.651 30.270 1 U 6.51e+04 0 e 0 0 0 0 365 1.969 8.805 30.336 1 U 5.9e+04 0 e 0 0 0 0 366 2.060 8.802 30.298 1 U 4.45e+04 0 e 0 0 0 0 367 2.063 8.650 30.298 1 U 5.89e+04 0 e 0 0 0 0 368 2.327 8.653 35.519 1 U 5.42e+04 0 e 0 0 0 0 369 2.327 8.817 35.519 1 U 4.14e+04 0 e 0 0 0 0 370 2.327 4.373 35.519 1 U 9.47e+04 0 e 0 0 0 0 371 2.329 1.994 35.519 1 U 2.81e+05 0 e 0 0 0 0 372 1.837 7.673 32.318 1 U 1.49e+05 0 e 0 0 0 0 373 1.988 7.670 32.313 1 U 1.11e+05 0 e 0 0 0 0 374 1.835 4.339 32.294 1 U 1.34e+05 0 e 0 0 0 0 375 1.987 4.329 32.294 1 U 1.8e+05 0 e 0 0 0 0 376 1.836 1.993 32.302 1 U 2.37e+06 0 e 0 0 0 0 377 1.985 1.530 32.318 1 U 1.65e+05 0 e 0 0 0 0 378 1.836 1.545 32.296 1 U 1.62e+05 0 e 0 0 0 0 379 1.541 4.321 24.879 1 U 4.88e+04 0 e 0 0 0 0 380 1.473 4.321 24.879 1 U 3.62e+04 0 e 0 0 0 0 381 2.033 8.185 32.608 1 U 7.46e+04 0 e 0 0 0 0 382 1.891 8.186 32.578 1 U 6.01e+04 0 e 0 0 0 0 383 1.891 7.777 32.600 1 U 9.7e+04 0 e 0 0 0 0 384 2.038 7.767 32.600 1 U 2.11e+05 0 e 0 0 0 0 385 2.033 4.067 32.487 1 U 9.92e+04 0 e 0 0 0 0 386 2.040 4.064 32.600 1 U 7.86e+04 0 e 0 0 0 0 387 2.040 3.859 32.600 1 U 9.83e+04 0 e 0 0 0 0 388 1.892 4.064 32.600 1 U 1.05e+05 0 e 0 0 0 0 389 1.892 3.878 32.600 1 U 6.63e+04 0 e 0 0 0 0 390 1.894 0.863 32.582 1 U 1.39e+05 0 e 0 0 0 0 391 2.041 0.870 32.563 1 U 9.17e+04 0 e 0 0 0 0 392 2.038 1.692 32.566 1 U 3.74e+05 0 e 0 0 0 0 393 1.891 1.696 32.600 1 U 7.04e+05 0 e 0 0 0 0 394 1.891 2.048 32.600 1 U 1.97e+06 0 e 0 0 0 0 395 2.038 1.906 32.600 1 U 2.02e+06 0 e 0 0 0 0 396 1.952 7.946 32.506 1 U 1.07e+05 0 e 0 0 0 0 397 1.913 7.936 32.506 1 U 1.2e+05 0 e 0 0 0 0 398 1.914 4.397 32.506 1 U 5.74e+04 0 e 0 0 0 0 399 1.950 4.407 32.506 1 U 4.13e+04 0 e 0 0 0 0 400 1.951 3.908 32.506 1 U 8.95e+04 0 e 0 0 0 0 401 1.917 3.903 32.506 1 U 8e+04 0 e 0 0 0 0 402 1.951 0.937 32.506 1 U 5.11e+04 0 e 0 0 0 0 403 1.917 0.932 32.506 1 U 4.91e+04 0 e 0 0 0 0 404 2.510 7.938 35.312 1 U 1.18e+05 0 e 0 0 0 0 405 2.366 7.929 35.312 1 U 6.8e+04 0 e 0 0 0 0 406 2.518 4.082 35.312 1 U 6.94e+04 0 e 0 0 0 0 407 2.354 4.082 35.312 1 U 1.42e+05 0 e 0 0 0 0 408 2.513 2.146 35.312 1 U 5.59e+05 0 e 0 0 0 0 410 2.266 7.919 28.838 1 U 1.56e+05 0 e 0 0 0 0 411 2.266 8.254 28.798 1 U 8.16e+04 0 e 0 0 0 0 412 2.267 4.094 28.798 1 U 7.42e+04 0 e 0 0 0 0 413 2.267 3.790 28.798 1 U 6.63e+04 0 e 0 0 0 0 414 2.144 3.790 28.798 1 U 8.33e+04 0 e 0 0 0 0 415 2.144 4.099 28.798 1 U 2.68e+05 0 e 0 0 0 0 416 2.266 2.508 28.798 1 U 1.95e+05 0 e 0 0 0 0 417 2.144 2.503 28.798 1 U 2.44e+05 0 e 0 0 0 0 418 2.264 2.149 28.830 1 U 3.22e+06 0 e 0 0 0 0 419 2.143 7.916 28.798 1 U 1.94e+05 0 e 0 0 0 0 420 2.142 8.254 28.798 1 U 1.53e+05 0 e 0 0 0 0 422 2.071 8.455 28.567 1 U 2.03e+05 0 e 0 0 0 0 423 2.142 8.455 28.567 1 U 1.96e+05 0 e 0 0 0 0 424 2.142 7.911 28.567 1 U 1.3e+05 0 e 0 0 0 0 425 2.072 7.921 28.567 1 U 6.52e+04 0 e 0 0 0 0 426 2.075 4.109 28.567 1 U 1.18e+05 0 e 0 0 0 0 427 2.141 4.094 28.567 1 U 1.75e+05 0 e 0 0 0 0 428 2.076 2.361 28.567 1 U 7.33e+05 0 e 0 0 0 0 429 2.355 8.445 35.106 1 U 8.6e+04 0 e 0 0 0 0 ; loop_ _Spectral_dim.ID _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.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 . . 8012 Hz 4.85 . . 30204 2 2 H 1 H . . 8012 Hz 4.85 . . 30204 2 3 C 13 CA . aliased 4824 Hz 43 . . 30204 2 stop_ save_