data_31015 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31015 _Entry.Title ; Pis v 3.0101 Vicilin Leader Sequence Residues 5-52 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-04-29 _Entry.Accession_date 2022-04-29 _Entry.Last_release_date 2022-05-04 _Entry.Original_release_date 2022-05-04 _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 G. Mueller G. A. . . 31015 2 A. Foo A. C.Y. . . 31015 3 E. DeRose E. F. . . 31015 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ALLERGEN . 31015 'Seed storage' . 31015 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31015 spectral_peak_list 13 31015 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 124 31015 '15N chemical shifts' 35 31015 '1H chemical shifts' 174 31015 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 . . 2023-03-27 . original BMRB . 31015 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7UV3 'BMRB Entry Tracking System' 31015 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31015 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Pis v 3 Vicilin Leader Sequence Residues 5-52 ; _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 G. Mueller G. A. . . 31015 1 2 A. Foo A. C.Y. . . 31015 1 3 E. DeRose E. F. . . 31015 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31015 _Assembly.ID 1 _Assembly.Name 'Vicilin Pis v 3.0101' _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 . . . . . . 31015 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 10 10 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 31015 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . . . 31015 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31015 _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 ; GKTDPELKQCKHQCKVQRQY DEEQKEQCAKGCEKYYKEKK GREQEELE ; _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 48 _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 A26G _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5848.552 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '7S globulin' common 31015 1 '7S seed storage protein' common 31015 1 '7S vicilin-like protein Pis v 3' common 31015 1 'Vicilin Pis v 3' common 31015 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 31015 1 2 . LYS . 31015 1 3 . THR . 31015 1 4 . ASP . 31015 1 5 . PRO . 31015 1 6 . GLU . 31015 1 7 . LEU . 31015 1 8 . LYS . 31015 1 9 . GLN . 31015 1 10 . CYS . 31015 1 11 . LYS . 31015 1 12 . HIS . 31015 1 13 . GLN . 31015 1 14 . CYS . 31015 1 15 . LYS . 31015 1 16 . VAL . 31015 1 17 . GLN . 31015 1 18 . ARG . 31015 1 19 . GLN . 31015 1 20 . TYR . 31015 1 21 . ASP . 31015 1 22 . GLU . 31015 1 23 . GLU . 31015 1 24 . GLN . 31015 1 25 . LYS . 31015 1 26 . GLU . 31015 1 27 . GLN . 31015 1 28 . CYS . 31015 1 29 . ALA . 31015 1 30 . LYS . 31015 1 31 . GLY . 31015 1 32 . CYS . 31015 1 33 . GLU . 31015 1 34 . LYS . 31015 1 35 . TYR . 31015 1 36 . TYR . 31015 1 37 . LYS . 31015 1 38 . GLU . 31015 1 39 . LYS . 31015 1 40 . LYS . 31015 1 41 . GLY . 31015 1 42 . ARG . 31015 1 43 . GLU . 31015 1 44 . GLN . 31015 1 45 . GLU . 31015 1 46 . GLU . 31015 1 47 . LEU . 31015 1 48 . GLU . 31015 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 31015 1 . LYS 2 2 31015 1 . THR 3 3 31015 1 . ASP 4 4 31015 1 . PRO 5 5 31015 1 . GLU 6 6 31015 1 . LEU 7 7 31015 1 . LYS 8 8 31015 1 . GLN 9 9 31015 1 . CYS 10 10 31015 1 . LYS 11 11 31015 1 . HIS 12 12 31015 1 . GLN 13 13 31015 1 . CYS 14 14 31015 1 . LYS 15 15 31015 1 . VAL 16 16 31015 1 . GLN 17 17 31015 1 . ARG 18 18 31015 1 . GLN 19 19 31015 1 . TYR 20 20 31015 1 . ASP 21 21 31015 1 . GLU 22 22 31015 1 . GLU 23 23 31015 1 . GLN 24 24 31015 1 . LYS 25 25 31015 1 . GLU 26 26 31015 1 . GLN 27 27 31015 1 . CYS 28 28 31015 1 . ALA 29 29 31015 1 . LYS 30 30 31015 1 . GLY 31 31 31015 1 . CYS 32 32 31015 1 . GLU 33 33 31015 1 . LYS 34 34 31015 1 . TYR 35 35 31015 1 . TYR 36 36 31015 1 . LYS 37 37 31015 1 . GLU 38 38 31015 1 . LYS 39 39 31015 1 . LYS 40 40 31015 1 . GLY 41 41 31015 1 . ARG 42 42 31015 1 . GLU 43 43 31015 1 . GLN 44 44 31015 1 . GLU 45 45 31015 1 . GLU 46 46 31015 1 . LEU 47 47 31015 1 . GLU 48 48 31015 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 31015 _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 . 55513 organism . 'Pistacia vera' pistachio . . Eukaryota Viridiplantae Pistacia vera . . . . . . . . . . . . . 31015 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 31015 _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 BL21(DE3)' . . 469008 . . . . . . . . . . . . 31015 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31015 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 uM DSS, 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 entity_1 . . . 1 $entity_1 . . . . . uM . . . . 31015 1 2 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 31015 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31015 _Sample.ID 2 _Sample.Name . _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details '50 uM DSS, 20 mg/mL Pf1 phage, 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 entity_1 . . . 1 $entity_1 . . . . . uM . . . . 31015 2 2 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 31015 2 3 'Pf1 phage' 'natural abundance' . . . . . . 20 . . mg/mL . . . . 31015 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 31015 _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' 150 . mM 31015 1 pH 7.4 . pH 31015 1 pressure 1 . atm 31015 1 temperature 298.15 . K 31015 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31015 _Software.ID 1 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 31015 1 'Johnson, OneMoon Scientific' . . 31015 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31015 1 'peak picking' . 31015 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31015 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31015 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31015 2 'structure calculation' . 31015 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31015 _Software.ID 3 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 31015 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31015 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31015 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31015 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31015 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31015 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 31015 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 31015 _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 Varian INOVA . 600 . . . 31015 1 2 NMR_spectrometer_2 Varian INOVA . 800 . . . 31015 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 31015 _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 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31015 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31015 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31015 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31015 1 5 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31015 1 6 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31015 1 7 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31015 1 8 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31015 1 9 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31015 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31015 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31015 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 31015 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31015 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31015 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31015 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 31015 _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 '3D 1H-13C NOESY' . . . 31015 1 2 '3D 1H-15N NOESY' . . . 31015 1 3 '2D 1H-13C HSQC aliphatic' . . . 31015 1 4 '2D 1H-13C HSQC aromatic' . . . 31015 1 5 '3D C(CO)NH' . . . 31015 1 6 '3D HNCACB' . . . 31015 1 7 '3D HNCO' . . . 31015 1 8 '3D H(CCO)NH' . . . 31015 1 9 '3D CBCA(CO)NH' . . . 31015 1 10 '2D 1H-15N HSQC' . . . 31015 1 11 '2D 1H-15N HSQC' . . . 31015 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 H H 1 8.2933 0.0000 . 1 . . . . A 1 GLY H1 . 31015 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.9620 0.0000 . 2 . . 20550 . A 1 GLY HA2 . 31015 1 3 . 1 . 1 1 1 GLY C C 13 177.7573 0.0000 . 1 . . . . A 1 GLY C . 31015 1 4 . 1 . 1 1 1 GLY CA C 13 45.8000 0.0000 . 1 . . . . A 1 GLY CA . 31015 1 5 . 1 . 1 1 1 GLY N N 15 109.1532 0.0000 . 1 . . . . A 1 GLY N . 31015 1 6 . 1 . 1 2 2 LYS CA C 13 57.0000 0.0000 . 1 . . . . A 2 LYS CA . 31015 1 7 . 1 . 1 2 2 LYS CB C 13 32.7000 0.0000 . 1 . . . . A 2 LYS CB . 31015 1 8 . 1 . 1 3 3 THR CA C 13 61.9149 0.0000 . 1 . . . . A 3 THR CA . 31015 1 9 . 1 . 1 3 3 THR CB C 13 69.9872 0.0000 . 1 . . . . A 3 THR CB . 31015 1 10 . 1 . 1 5 5 PRO HA H 1 4.1970 0.0000 . 1 . . 20622 . A 5 PRO HA . 31015 1 11 . 1 . 1 5 5 PRO HB2 H 1 2.3240 0.0000 . 2 . . 20652 . A 5 PRO HB2 . 31015 1 12 . 1 . 1 5 5 PRO HG2 H 1 2.3240 0.0000 . 2 . . 20652 . A 5 PRO HG2 . 31015 1 13 . 1 . 1 5 5 PRO CA C 13 58.8540 0.0000 . 1 . . 19986 . A 5 PRO CA . 31015 1 14 . 1 . 1 5 5 PRO CB C 13 35.6690 0.0000 . 1 . . 19998 . A 5 PRO CB . 31015 1 15 . 1 . 1 5 5 PRO CG C 13 28.9770 0.0000 . 1 . . 20010 . A 5 PRO CG . 31015 1 16 . 1 . 1 6 6 GLU H H 1 8.3987 0.0000 . 1 . . 17584 . A 6 GLU H . 31015 1 17 . 1 . 1 6 6 GLU HA H 1 4.0010 0.0000 . 1 . . 20349 . A 6 GLU HA . 31015 1 18 . 1 . 1 6 6 GLU HB2 H 1 1.9900 0.0000 . 2 . . 20382 . A 6 GLU HB2 . 31015 1 19 . 1 . 1 6 6 GLU HB3 H 1 1.8220 0.0000 . 2 . . . . A 6 GLU HB3 . 31015 1 20 . 1 . 1 6 6 GLU HG2 H 1 2.2670 0.0000 . 2 . . 20379 . A 6 GLU HG2 . 31015 1 21 . 1 . 1 6 6 GLU HG3 H 1 2.3122 0.0000 . 2 . . . . A 6 GLU HG3 . 31015 1 22 . 1 . 1 6 6 GLU CA C 13 59.3272 0.0000 . 1 . . 21016 . A 6 GLU CA . 31015 1 23 . 1 . 1 6 6 GLU CB C 13 29.2295 0.0000 . 1 . . 21012 . A 6 GLU CB . 31015 1 24 . 1 . 1 6 6 GLU CG C 13 37.0090 0.0000 . 1 . . 19680 . A 6 GLU CG . 31015 1 25 . 1 . 1 6 6 GLU N N 15 119.5793 0.0000 . 1 . . 17586 . A 6 GLU N . 31015 1 26 . 1 . 1 7 7 LEU H H 1 7.7386 0.0000 . 1 . . 11950 . A 7 LEU H . 31015 1 27 . 1 . 1 7 7 LEU HA H 1 3.8570 0.0000 . 1 . . 20544 . A 7 LEU HA . 31015 1 28 . 1 . 1 7 7 LEU HB2 H 1 1.8210 0.0000 . 2 . . 20586 . A 7 LEU HB2 . 31015 1 29 . 1 . 1 7 7 LEU HB3 H 1 1.2213 0.0000 . 2 . . . . A 7 LEU HB3 . 31015 1 30 . 1 . 1 7 7 LEU HG H 1 1.5079 0.0000 . 1 . . 20586 . A 7 LEU HG . 31015 1 31 . 1 . 1 7 7 LEU HD11 H 1 0.9280 0.0000 . 2 . . . . A 7 LEU HD11 . 31015 1 32 . 1 . 1 7 7 LEU HD12 H 1 0.9280 0.0000 . 2 . . . . A 7 LEU HD12 . 31015 1 33 . 1 . 1 7 7 LEU HD13 H 1 0.9280 0.0000 . 2 . . . . A 7 LEU HD13 . 31015 1 34 . 1 . 1 7 7 LEU HD21 H 1 0.9140 0.0000 . 2 . . 20589 . A 7 LEU HD21 . 31015 1 35 . 1 . 1 7 7 LEU HD22 H 1 0.9140 0.0000 . 2 . . 20589 . A 7 LEU HD22 . 31015 1 36 . 1 . 1 7 7 LEU HD23 H 1 0.9140 0.0000 . 2 . . 20589 . A 7 LEU HD23 . 31015 1 37 . 1 . 1 7 7 LEU CA C 13 58.0810 0.0000 . 1 . . 20914 . A 7 LEU CA . 31015 1 38 . 1 . 1 7 7 LEU CB C 13 41.3659 0.0000 . 1 . . 20910 . A 7 LEU CB . 31015 1 39 . 1 . 1 7 7 LEU CG C 13 25.1081 0.0000 . 1 . . 19938 . A 7 LEU CG . 31015 1 40 . 1 . 1 7 7 LEU CD1 C 13 24.0800 0.0000 . 2 . . 19944 . A 7 LEU CD1 . 31015 1 41 . 1 . 1 7 7 LEU CD2 C 13 25.6960 0.0000 . 2 . . 19941 . A 7 LEU CD2 . 31015 1 42 . 1 . 1 7 7 LEU N N 15 122.9636 0.0000 . 1 . . 11952 . A 7 LEU N . 31015 1 43 . 1 . 1 8 8 LYS H H 1 7.8699 0.0000 . 1 . . 12196 . A 8 LYS H . 31015 1 44 . 1 . 1 8 8 LYS HA H 1 3.8810 0.0000 . 1 . . 20628 . A 8 LYS HA . 31015 1 45 . 1 . 1 8 8 LYS HB2 H 1 1.8230 0.0000 . 2 . . . . A 8 LYS HB2 . 31015 1 46 . 1 . 1 8 8 LYS HB3 H 1 2.2636 0.0000 . 2 . . . . A 8 LYS HB3 . 31015 1 47 . 1 . 1 8 8 LYS HG2 H 1 1.3640 0.0000 . 2 . . . . A 8 LYS HG2 . 31015 1 48 . 1 . 1 8 8 LYS HD2 H 1 1.5780 0.0000 . 2 . . . . A 8 LYS HD2 . 31015 1 49 . 1 . 1 8 8 LYS HE2 H 1 2.9780 0.0000 . 2 . . 20631 . A 8 LYS HE2 . 31015 1 50 . 1 . 1 8 8 LYS CA C 13 59.7207 0.0000 . 1 . . 21018 . A 8 LYS CA . 31015 1 51 . 1 . 1 8 8 LYS CB C 13 32.5555 0.0000 . 1 . . 21020 . A 8 LYS CB . 31015 1 52 . 1 . 1 8 8 LYS CG C 13 24.8950 0.0000 . 1 . . 20016 . A 8 LYS CG . 31015 1 53 . 1 . 1 8 8 LYS CD C 13 29.4730 0.0000 . 1 . . 19992 . A 8 LYS CD . 31015 1 54 . 1 . 1 8 8 LYS CE C 13 41.8660 0.0000 . 1 . . . . A 8 LYS CE . 31015 1 55 . 1 . 1 8 8 LYS N N 15 118.6831 0.0000 . 1 . . 12198 . A 8 LYS N . 31015 1 56 . 1 . 1 9 9 GLN H H 1 7.9815 0.0000 . 1 . . 12166 . A 9 GLN H . 31015 1 57 . 1 . 1 9 9 GLN HA H 1 4.1690 0.0000 . 1 . . 20472 . A 9 GLN HA . 31015 1 58 . 1 . 1 9 9 GLN CA C 13 58.6980 0.0000 . 1 . . 21006 . A 9 GLN CA . 31015 1 59 . 1 . 1 9 9 GLN CB C 13 28.2041 0.0000 . 1 . . 21004 . A 9 GLN CB . 31015 1 60 . 1 . 1 9 9 GLN CG C 13 33.3380 0.0000 . 1 . . 19872 . A 9 GLN CG . 31015 1 61 . 1 . 1 9 9 GLN N N 15 119.3905 0.0000 . 1 . . 12168 . A 9 GLN N . 31015 1 62 . 1 . 1 10 10 CYS H H 1 8.1523 0.0000 . 1 . . 14851 . A 10 CYS H . 31015 1 63 . 1 . 1 10 10 CYS HA H 1 4.3220 0.0000 . 1 . . . . A 10 CYS HA . 31015 1 64 . 1 . 1 10 10 CYS HB2 H 1 3.2450 0.0000 . 2 . . 20697 . A 10 CYS HB2 . 31015 1 65 . 1 . 1 10 10 CYS HB3 H 1 3.5080 0.0000 . 2 . . 20694 . A 10 CYS HB3 . 31015 1 66 . 1 . 1 10 10 CYS CA C 13 60.5450 0.0000 . 1 . . 21000 . A 10 CYS CA . 31015 1 67 . 1 . 1 10 10 CYS CB C 13 37.1004 0.0000 . 1 . . 21002 . A 10 CYS CB . 31015 1 68 . 1 . 1 10 10 CYS N N 15 120.9312 0.0000 . 1 . . 14853 . A 10 CYS N . 31015 1 69 . 1 . 1 11 11 LYS H H 1 8.3565 0.0000 . 1 . . 12208 . A 11 LYS H . 31015 1 70 . 1 . 1 11 11 LYS HA H 1 4.0000 0.0000 . 1 . . . . A 11 LYS HA . 31015 1 71 . 1 . 1 11 11 LYS HG2 H 1 1.9700 0.0000 . 2 . . . . A 11 LYS HG2 . 31015 1 72 . 1 . 1 11 11 LYS CA C 13 61.1758 0.0000 . 1 . . 12206 . A 11 LYS CA . 31015 1 73 . 1 . 1 11 11 LYS CB C 13 32.3531 0.0000 . 1 . . 12209 . A 11 LYS CB . 31015 1 74 . 1 . 1 11 11 LYS CD C 13 29.8750 0.0000 . 1 . . . . A 11 LYS CD . 31015 1 75 . 1 . 1 11 11 LYS CE C 13 41.8700 0.0000 . 1 . . . . A 11 LYS CE . 31015 1 76 . 1 . 1 11 11 LYS N N 15 118.4802 0.0000 . 1 . . 12210 . A 11 LYS N . 31015 1 77 . 1 . 1 12 12 HIS H H 1 8.3364 0.0000 . 1 . . 14749 . A 12 HIS H . 31015 1 78 . 1 . 1 12 12 HIS HA H 1 4.2200 0.0000 . 1 . . . . A 12 HIS HA . 31015 1 79 . 1 . 1 12 12 HIS HB2 H 1 3.1700 0.0000 . 2 . . 20721 . A 12 HIS HB2 . 31015 1 80 . 1 . 1 12 12 HIS HB3 H 1 3.2930 0.0000 . 2 . . . . A 12 HIS HB3 . 31015 1 81 . 1 . 1 12 12 HIS HD2 H 1 7.1350 0.0000 . 1 . . . . A 12 HIS HD2 . 31015 1 82 . 1 . 1 12 12 HIS HE1 H 1 8.1590 0.0000 . 1 . . . . A 12 HIS HE1 . 31015 1 83 . 1 . 1 12 12 HIS CA C 13 60.3321 0.0000 . 1 . . 14753 . A 12 HIS CA . 31015 1 84 . 1 . 1 12 12 HIS CB C 13 30.3400 0.0000 . 1 . . 20073 . A 12 HIS CB . 31015 1 85 . 1 . 1 12 12 HIS CD2 C 13 120.0520 0.0000 . 1 . . . . A 12 HIS CD2 . 31015 1 86 . 1 . 1 12 12 HIS CE1 C 13 137.6570 0.0000 . 1 . . . . A 12 HIS CE1 . 31015 1 87 . 1 . 1 12 12 HIS N N 15 121.1102 0.0000 . 1 . . 14751 . A 12 HIS N . 31015 1 88 . 1 . 1 13 13 GLN H H 1 8.2510 0.0000 . 1 . . 12241 . A 13 GLN H . 31015 1 89 . 1 . 1 13 13 GLN HA H 1 3.9520 0.0000 . 1 . . 20733 . A 13 GLN HA . 31015 1 90 . 1 . 1 13 13 GLN HB2 H 1 2.0680 0.0000 . 2 . . . . A 13 GLN HB2 . 31015 1 91 . 1 . 1 13 13 GLN HG2 H 1 2.5300 0.0000 . 2 . . 20739 . A 13 GLN HG2 . 31015 1 92 . 1 . 1 13 13 GLN HG3 H 1 2.1030 0.0000 . 2 . . . . A 13 GLN HG3 . 31015 1 93 . 1 . 1 13 13 GLN CA C 13 58.5387 0.0000 . 1 . . 12233 . A 13 GLN CA . 31015 1 94 . 1 . 1 13 13 GLN CB C 13 27.9169 0.0000 . 1 . . 12236 . A 13 GLN CB . 31015 1 95 . 1 . 1 13 13 GLN CG C 13 34.1170 0.0000 . 1 . . 20100 . A 13 GLN CG . 31015 1 96 . 1 . 1 13 13 GLN N N 15 116.7400 0.0000 . 1 . . 12243 . A 13 GLN N . 31015 1 97 . 1 . 1 14 14 CYS H H 1 7.7624 0.0000 . 1 . . 12253 . A 14 CYS H . 31015 1 98 . 1 . 1 14 14 CYS HA H 1 4.4820 0.0000 . 1 . . . . A 14 CYS HA . 31015 1 99 . 1 . 1 14 14 CYS HB2 H 1 3.3900 0.0000 . 2 . . 20736 . A 14 CYS HB2 . 31015 1 100 . 1 . 1 14 14 CYS HB3 H 1 3.2245 0.0000 . 2 . . 20736 . A 14 CYS HB3 . 31015 1 101 . 1 . 1 14 14 CYS CA C 13 57.4147 0.0000 . 1 . . 12254 . A 14 CYS CA . 31015 1 102 . 1 . 1 14 14 CYS CB C 13 37.1530 0.0000 . 1 . . 12257 . A 14 CYS CB . 31015 1 103 . 1 . 1 14 14 CYS N N 15 116.2651 0.0000 . 1 . . 12255 . A 14 CYS N . 31015 1 104 . 1 . 1 15 15 LYS H H 1 7.4734 0.0000 . 1 . . 12556 . A 15 LYS H . 31015 1 105 . 1 . 1 15 15 LYS HA H 1 3.9990 0.0000 . 1 . . . . A 15 LYS HA . 31015 1 106 . 1 . 1 15 15 LYS HB2 H 1 1.9500 0.0000 . 2 . . . . A 15 LYS HB2 . 31015 1 107 . 1 . 1 15 15 LYS CA C 13 58.6941 0.0000 . 1 . . 12260 . A 15 LYS CA . 31015 1 108 . 1 . 1 15 15 LYS CB C 13 32.6805 0.0000 . 1 . . 12263 . A 15 LYS CB . 31015 1 109 . 1 . 1 15 15 LYS N N 15 116.0675 0.0000 . 1 . . 12558 . A 15 LYS N . 31015 1 110 . 1 . 1 16 16 VAL HA H 1 4.2530 0.0000 . 1 . . 20400 . A 16 VAL HA . 31015 1 111 . 1 . 1 16 16 VAL HB H 1 2.3245 0.0000 . 1 . . . . A 16 VAL HB . 31015 1 112 . 1 . 1 16 16 VAL HG11 H 1 0.7840 0.0000 . 2 . . . . A 16 VAL HG11 . 31015 1 113 . 1 . 1 16 16 VAL HG12 H 1 0.7840 0.0000 . 2 . . . . A 16 VAL HG12 . 31015 1 114 . 1 . 1 16 16 VAL HG13 H 1 0.7840 0.0000 . 2 . . . . A 16 VAL HG13 . 31015 1 115 . 1 . 1 16 16 VAL HG21 H 1 0.7327 0.0000 . 2 . . 20394 . A 16 VAL HG21 . 31015 1 116 . 1 . 1 16 16 VAL HG22 H 1 0.7327 0.0000 . 2 . . 20394 . A 16 VAL HG22 . 31015 1 117 . 1 . 1 16 16 VAL HG23 H 1 0.7327 0.0000 . 2 . . 20394 . A 16 VAL HG23 . 31015 1 118 . 1 . 1 16 16 VAL CA C 13 61.4547 0.0000 . 1 . . . . A 16 VAL CA . 31015 1 119 . 1 . 1 16 16 VAL CB C 13 31.4315 0.0000 . 1 . . . . A 16 VAL CB . 31015 1 120 . 1 . 1 16 16 VAL CG1 C 13 18.4300 0.0000 . 2 . . . . A 16 VAL CG1 . 31015 1 121 . 1 . 1 16 16 VAL CG2 C 13 20.5520 0.0000 . 2 . . 19821 . A 16 VAL CG2 . 31015 1 122 . 1 . 1 16 16 VAL N N 15 110.3300 0.0000 . 1 . . . . A 16 VAL N . 31015 1 123 . 1 . 1 17 17 GLN H H 1 7.0177 0.0000 . 1 . . . . A 17 GLN H . 31015 1 124 . 1 . 1 17 17 GLN HA H 1 4.0718 0.0000 . 1 . . . . A 17 GLN HA . 31015 1 125 . 1 . 1 17 17 GLN HB2 H 1 1.7932 0.0000 . 2 . . . . A 17 GLN HB2 . 31015 1 126 . 1 . 1 17 17 GLN HG2 H 1 2.2646 0.0000 . 2 . . . . A 17 GLN HG2 . 31015 1 127 . 1 . 1 17 17 GLN CA C 13 55.8848 0.0000 . 1 . . . . A 17 GLN CA . 31015 1 128 . 1 . 1 17 17 GLN CB C 13 27.8191 0.0000 . 1 . . . . A 17 GLN CB . 31015 1 129 . 1 . 1 17 17 GLN CG C 13 32.8538 0.0000 . 1 . . . . A 17 GLN CG . 31015 1 130 . 1 . 1 17 17 GLN N N 15 121.7048 0.0000 . 1 . . . . A 17 GLN N . 31015 1 131 . 1 . 1 18 18 ARG H H 1 8.3600 0.0000 . 1 . . . . A 18 ARG H . 31015 1 132 . 1 . 1 18 18 ARG HA H 1 4.0791 0.0000 . 1 . . . . A 18 ARG HA . 31015 1 133 . 1 . 1 18 18 ARG HB2 H 1 1.7514 0.0000 . 2 . . . . A 18 ARG HB2 . 31015 1 134 . 1 . 1 18 18 ARG HB3 H 1 1.7989 0.0000 . 2 . . . . A 18 ARG HB3 . 31015 1 135 . 1 . 1 18 18 ARG CA C 13 55.9060 0.0000 . 1 . . . . A 18 ARG CA . 31015 1 136 . 1 . 1 18 18 ARG CB C 13 30.2960 0.0000 . 1 . . . . A 18 ARG CB . 31015 1 137 . 1 . 1 18 18 ARG N N 15 125.8832 0.0000 . 1 . . . . A 18 ARG N . 31015 1 138 . 1 . 1 19 19 GLN HA H 1 4.2820 0.0000 . 1 . . 20619 . A 19 GLN HA . 31015 1 139 . 1 . 1 19 19 GLN HB2 H 1 2.30405 0.0000 . 2 . . . . A 19 GLN HB2 . 31015 1 140 . 1 . 1 19 19 GLN HG2 H 1 2.2310 0.0000 . 2 . . 20658 . A 19 GLN HG2 . 31015 1 141 . 1 . 1 19 19 GLN CA C 13 56.3677 0.0000 . 1 . . 17846 . A 19 GLN CA . 31015 1 142 . 1 . 1 19 19 GLN CB C 13 28.1456 0.0000 . 1 . . 17849 . A 19 GLN CB . 31015 1 143 . 1 . 1 19 19 GLN CG C 13 33.5720 0.0000 . 1 . . 20001 . A 19 GLN CG . 31015 1 144 . 1 . 1 20 20 TYR H H 1 7.2209 0.0000 . 1 . . 17833 . A 20 TYR H . 31015 1 145 . 1 . 1 20 20 TYR HA H 1 5.1100 0.0000 . 1 . . 20385 . A 20 TYR HA . 31015 1 146 . 1 . 1 20 20 TYR HB2 H 1 3.0600 0.0000 . 2 . . 20391 . A 20 TYR HB2 . 31015 1 147 . 1 . 1 20 20 TYR HB3 H 1 3.3010 0.0000 . 2 . . 20388 . A 20 TYR HB3 . 31015 1 148 . 1 . 1 20 20 TYR HD1 H 1 6.9770 0.0000 . 3 . . . . A 20 TYR HD1 . 31015 1 149 . 1 . 1 20 20 TYR HE1 H 1 6.7910 0.0000 . 3 . . . . A 20 TYR HE1 . 31015 1 150 . 1 . 1 20 20 TYR CA C 13 53.8361 0.0000 . 1 . . 17837 . A 20 TYR CA . 31015 1 151 . 1 . 1 20 20 TYR CB C 13 39.4828 0.0000 . 1 . . 17906 . A 20 TYR CB . 31015 1 152 . 1 . 1 20 20 TYR CD1 C 13 131.0350 0.0000 . 2 . . . . A 20 TYR CD1 . 31015 1 153 . 1 . 1 20 20 TYR CE1 C 13 118.2020 0.0000 . 2 . . . . A 20 TYR CE1 . 31015 1 154 . 1 . 1 20 20 TYR N N 15 119.5240 0.0000 . 1 . . 17835 . A 20 TYR N . 31015 1 155 . 1 . 1 21 21 ASP H H 1 8.5572 0.0000 . 1 . . 13538 . A 21 ASP H . 31015 1 156 . 1 . 1 21 21 ASP HA H 1 4.7540 0.0000 . 1 . . 20709 . A 21 ASP HA . 31015 1 157 . 1 . 1 21 21 ASP HB2 H 1 2.7850 0.0000 . 2 . . 20715 . A 21 ASP HB2 . 31015 1 158 . 1 . 1 21 21 ASP HB3 H 1 3.2020 0.0000 . 2 . . 20712 . A 21 ASP HB3 . 31015 1 159 . 1 . 1 21 21 ASP CA C 13 52.4222 0.0000 . 1 . . 13542 . A 21 ASP CA . 31015 1 160 . 1 . 1 21 21 ASP CB C 13 40.8149 0.0000 . 1 . . 13548 . A 21 ASP CB . 31015 1 161 . 1 . 1 21 21 ASP N N 15 121.9988 0.0000 . 1 . . 13540 . A 21 ASP N . 31015 1 162 . 1 . 1 22 22 GLU H H 1 8.4934 0.0000 . 1 . . 12229 . A 22 GLU H . 31015 1 163 . 1 . 1 22 22 GLU HA H 1 3.9310 0.0000 . 1 . . 20553 . A 22 GLU HA . 31015 1 164 . 1 . 1 22 22 GLU HB2 H 1 2.0910 0.0000 . 2 . . 20577 . A 22 GLU HB2 . 31015 1 165 . 1 . 1 22 22 GLU HG2 H 1 2.4020 0.0000 . 2 . . 20571 . A 22 GLU HG2 . 31015 1 166 . 1 . 1 22 22 GLU CA C 13 60.3053 0.0000 . 1 . . 12221 . A 22 GLU CA . 31015 1 167 . 1 . 1 22 22 GLU CB C 13 29.3632 0.0000 . 1 . . 12227 . A 22 GLU CB . 31015 1 168 . 1 . 1 22 22 GLU CG C 13 36.1850 0.0000 . 1 . . . . A 22 GLU CG . 31015 1 169 . 1 . 1 22 22 GLU N N 15 117.5237 0.0000 . 1 . . 12231 . A 22 GLU N . 31015 1 170 . 1 . 1 23 23 GLU H H 1 8.1865 0.0000 . 1 . . 12100 . A 23 GLU H . 31015 1 171 . 1 . 1 23 23 GLU HA H 1 4.1070 0.0000 . 1 . . 20547 . A 23 GLU HA . 31015 1 172 . 1 . 1 23 23 GLU HB2 H 1 2.0290 0.0000 . 2 . . 20580 . A 23 GLU HB2 . 31015 1 173 . 1 . 1 23 23 GLU HG2 H 1 2.2500 0.0000 . 2 . . 20574 . A 23 GLU HG2 . 31015 1 174 . 1 . 1 23 23 GLU CA C 13 59.5726 0.0000 . 1 . . 21291 . A 23 GLU CA . 31015 1 175 . 1 . 1 23 23 GLU CB C 13 29.1913 0.0000 . 1 . . 21287 . A 23 GLU CB . 31015 1 176 . 1 . 1 23 23 GLU CG C 13 36.2800 0.0000 . 1 . . 19923 . A 23 GLU CG . 31015 1 177 . 1 . 1 23 23 GLU N N 15 120.7923 0.0000 . 1 . . 12102 . A 23 GLU N . 31015 1 178 . 1 . 1 24 24 GLN H H 1 8.7702 0.0000 . 1 . . 12085 . A 24 GLN H . 31015 1 179 . 1 . 1 24 24 GLN HA H 1 3.8310 0.0000 . 1 . . 20409 . A 24 GLN HA . 31015 1 180 . 1 . 1 24 24 GLN HB2 H 1 2.0960 0.0000 . 2 . . 20442 . A 24 GLN HB2 . 31015 1 181 . 1 . 1 24 24 GLN HG2 H 1 2.5230 0.0000 . 2 . . 20430 . A 24 GLN HG2 . 31015 1 182 . 1 . 1 24 24 GLN CA C 13 58.7042 0.0000 . 1 . . 20746 . A 24 GLN CA . 31015 1 183 . 1 . 1 24 24 GLN CB C 13 28.1765 0.0000 . 1 . . 20748 . A 24 GLN CB . 31015 1 184 . 1 . 1 24 24 GLN CG C 13 34.3920 0.0000 . 1 . . 19788 . A 24 GLN CG . 31015 1 185 . 1 . 1 24 24 GLN N N 15 120.7005 0.0000 . 1 . . 12087 . A 24 GLN N . 31015 1 186 . 1 . 1 25 25 LYS H H 1 8.6379 0.0000 . 1 . . 12013 . A 25 LYS H . 31015 1 187 . 1 . 1 25 25 LYS HA H 1 3.8520 0.0000 . 1 . . . . A 25 LYS HA . 31015 1 188 . 1 . 1 25 25 LYS HB2 H 1 1.7770 0.0000 . 2 . . . . A 25 LYS HB2 . 31015 1 189 . 1 . 1 25 25 LYS HG2 H 1 1.6850 0.0000 . 2 . . . . A 25 LYS HG2 . 31015 1 190 . 1 . 1 25 25 LYS HD2 H 1 1.6850 0.0000 . 2 . . . . A 25 LYS HD2 . 31015 1 191 . 1 . 1 25 25 LYS HE2 H 1 2.9920 0.0000 . 2 . . . . A 25 LYS HE2 . 31015 1 192 . 1 . 1 25 25 LYS CA C 13 61.4770 0.0000 . 1 . . 12011 . A 25 LYS CA . 31015 1 193 . 1 . 1 25 25 LYS CB C 13 33.0976 0.0000 . 1 . . 12017 . A 25 LYS CB . 31015 1 194 . 1 . 1 25 25 LYS CG C 13 26.0600 0.0000 . 1 . . . . A 25 LYS CG . 31015 1 195 . 1 . 1 25 25 LYS CD C 13 30.3150 0.0000 . 1 . . . . A 25 LYS CD . 31015 1 196 . 1 . 1 25 25 LYS CE C 13 42.4210 0.0000 . 1 . . . . A 25 LYS CE . 31015 1 197 . 1 . 1 25 25 LYS N N 15 121.3590 0.0000 . 1 . . 12015 . A 25 LYS N . 31015 1 198 . 1 . 1 26 26 GLU H H 1 7.9235 0.0000 . 1 . . 11986 . A 26 GLU H . 31015 1 199 . 1 . 1 26 26 GLU HA H 1 4.1970 0.0000 . 1 . . 20622 . A 26 GLU HA . 31015 1 200 . 1 . 1 26 26 GLU HB2 H 1 2.2350 0.0000 . 2 . . . . A 26 GLU HB2 . 31015 1 201 . 1 . 1 26 26 GLU HG2 H 1 2.3240 0.0000 . 2 . . 20652 . A 26 GLU HG2 . 31015 1 202 . 1 . 1 26 26 GLU CA C 13 59.1739 0.0000 . 1 . . 11990 . A 26 GLU CA . 31015 1 203 . 1 . 1 26 26 GLU CB C 13 29.2196 0.0000 . 1 . . 11993 . A 26 GLU CB . 31015 1 204 . 1 . 1 26 26 GLU CG C 13 35.6690 0.0000 . 1 . . 19998 . A 26 GLU CG . 31015 1 205 . 1 . 1 26 26 GLU N N 15 121.6521 0.0000 . 1 . . 11988 . A 26 GLU N . 31015 1 206 . 1 . 1 27 27 GLN H H 1 8.3890 0.0000 . 1 . . 17226 . A 27 GLN H . 31015 1 207 . 1 . 1 27 27 GLN HA H 1 3.9850 0.0000 . 1 . . 20478 . A 27 GLN HA . 31015 1 208 . 1 . 1 27 27 GLN HB2 H 1 2.0350 0.0000 . 2 . . 20445 . A 27 GLN HB2 . 31015 1 209 . 1 . 1 27 27 GLN HG2 H 1 2.4390 0.0000 . 2 . . 20433 . A 27 GLN HG2 . 31015 1 210 . 1 . 1 27 27 GLN CA C 13 58.8200 0.0000 . 1 . . 17230 . A 27 GLN CA . 31015 1 211 . 1 . 1 27 27 GLN CB C 13 28.1058 0.0000 . 1 . . 17227 . A 27 GLN CB . 31015 1 212 . 1 . 1 27 27 GLN CG C 13 33.4100 0.0000 . 1 . . 19797 . A 27 GLN CG . 31015 1 213 . 1 . 1 27 27 GLN N N 15 119.6627 0.0000 . 1 . . 17228 . A 27 GLN N . 31015 1 214 . 1 . 1 28 28 CYS H H 1 8.2490 0.0000 . 1 . . 12028 . A 28 CYS H . 31015 1 215 . 1 . 1 28 28 CYS HA H 1 4.2870 0.0000 . 1 . . . . A 28 CYS HA . 31015 1 216 . 1 . 1 28 28 CYS HB2 H 1 3.5630 0.0000 . 2 . . 20322 . A 28 CYS HB2 . 31015 1 217 . 1 . 1 28 28 CYS HB3 H 1 2.9330 0.0000 . 2 . . 20325 . A 28 CYS HB3 . 31015 1 218 . 1 . 1 28 28 CYS CA C 13 59.5016 0.0000 . 1 . . 14164 . A 28 CYS CA . 31015 1 219 . 1 . 1 28 28 CYS CB C 13 33.8351 0.0000 . 1 . . 12029 . A 28 CYS CB . 31015 1 220 . 1 . 1 28 28 CYS N N 15 121.3182 0.0000 . 1 . . 12030 . A 28 CYS N . 31015 1 221 . 1 . 1 29 29 ALA H H 1 8.2374 0.0000 . 1 . . 11917 . A 29 ALA H . 31015 1 222 . 1 . 1 29 29 ALA HA H 1 3.8630 0.0000 . 1 . . 20667 . A 29 ALA HA . 31015 1 223 . 1 . 1 29 29 ALA HB1 H 1 1.5600 0.0000 . 1 . . 20670 . A 29 ALA HB1 . 31015 1 224 . 1 . 1 29 29 ALA HB2 H 1 1.5600 0.0000 . 1 . . 20670 . A 29 ALA HB2 . 31015 1 225 . 1 . 1 29 29 ALA HB3 H 1 1.5600 0.0000 . 1 . . 20670 . A 29 ALA HB3 . 31015 1 226 . 1 . 1 29 29 ALA CA C 13 56.2870 0.0000 . 1 . . 11915 . A 29 ALA CA . 31015 1 227 . 1 . 1 29 29 ALA CB C 13 18.1263 0.0000 . 1 . . 11921 . A 29 ALA CB . 31015 1 228 . 1 . 1 29 29 ALA N N 15 125.2466 0.0000 . 1 . . 11919 . A 29 ALA N . 31015 1 229 . 1 . 1 30 30 LYS H H 1 8.3063 0.0000 . 1 . . 12178 . A 30 LYS H . 31015 1 230 . 1 . 1 30 30 LYS HA H 1 4.0580 0.0000 . 1 . . . . A 30 LYS HA . 31015 1 231 . 1 . 1 30 30 LYS HB2 H 1 1.9370 0.0000 . 2 . . . . A 30 LYS HB2 . 31015 1 232 . 1 . 1 30 30 LYS HG2 H 1 1.6390 0.0000 . 2 . . . . A 30 LYS HG2 . 31015 1 233 . 1 . 1 30 30 LYS HE2 H 1 2.9460 0.0000 . 2 . . . . A 30 LYS HE2 . 31015 1 234 . 1 . 1 30 30 LYS CA C 13 59.3028 0.0000 . 1 . . 17927 . A 30 LYS CA . 31015 1 235 . 1 . 1 30 30 LYS CB C 13 32.1396 0.0000 . 1 . . 17947 . A 30 LYS CB . 31015 1 236 . 1 . 1 30 30 LYS CG C 13 25.2070 0.0000 . 1 . . 20145 . A 30 LYS CG . 31015 1 237 . 1 . 1 30 30 LYS CE C 13 41.9420 0.0000 . 1 . . 20133 . A 30 LYS CE . 31015 1 238 . 1 . 1 30 30 LYS N N 15 119.1859 0.0000 . 1 . . 12180 . A 30 LYS N . 31015 1 239 . 1 . 1 31 31 GLY H H 1 8.3266 0.0000 . 1 . . 12337 . A 31 GLY H . 31015 1 240 . 1 . 1 31 31 GLY HA2 H 1 3.9285 0.0000 . 2 . . 20550 . A 31 GLY HA2 . 31015 1 241 . 1 . 1 31 31 GLY HA3 H 1 4.0180 0.0000 . 2 . . . . A 31 GLY HA3 . 31015 1 242 . 1 . 1 31 31 GLY CA C 13 47.3635 0.0000 . 1 . . 12341 . A 31 GLY CA . 31015 1 243 . 1 . 1 31 31 GLY N N 15 110.0609 0.0000 . 1 . . 12339 . A 31 GLY N . 31015 1 244 . 1 . 1 32 32 CYS H H 1 8.1128 0.0000 . 1 . . 12112 . A 32 CYS H . 31015 1 245 . 1 . 1 32 32 CYS HA H 1 4.5570 0.0000 . 1 . . 20688 . A 32 CYS HA . 31015 1 246 . 1 . 1 32 32 CYS HB2 H 1 3.5725 0.0000 . 2 . . 20691 . A 32 CYS HB2 . 31015 1 247 . 1 . 1 32 32 CYS HB3 H 1 3.0530 0.0000 . 2 . . 20700 . A 32 CYS HB3 . 31015 1 248 . 1 . 1 32 32 CYS CA C 13 58.3233 0.0000 . 1 . . 12107 . A 32 CYS CA . 31015 1 249 . 1 . 1 32 32 CYS CB C 13 39.4128 0.0000 . 1 . . 12113 . A 32 CYS CB . 31015 1 250 . 1 . 1 32 32 CYS N N 15 120.7204 0.0000 . 1 . . 12114 . A 32 CYS N . 31015 1 251 . 1 . 1 33 33 GLU H H 1 7.7800 0.0000 . 1 . . 12214 . A 33 GLU H . 31015 1 252 . 1 . 1 33 33 GLU HA H 1 4.0480 0.0000 . 1 . . 20625 . A 33 GLU HA . 31015 1 253 . 1 . 1 33 33 GLU HB2 H 1 2.2610 0.0000 . 2 . . 20655 . A 33 GLU HB2 . 31015 1 254 . 1 . 1 33 33 GLU HG2 H 1 2.5450 0.0000 . 2 . . 20649 . A 33 GLU HG2 . 31015 1 255 . 1 . 1 33 33 GLU HG3 H 1 2.2848 0.0000 . 2 . . . . A 33 GLU HG3 . 31015 1 256 . 1 . 1 33 33 GLU CA C 13 59.4296 0.0000 . 1 . . 12212 . A 33 GLU CA . 31015 1 257 . 1 . 1 33 33 GLU CB C 13 29.4235 0.0000 . 1 . . 12218 . A 33 GLU CB . 31015 1 258 . 1 . 1 33 33 GLU CG C 13 36.4650 0.0000 . 1 . . 19995 . A 33 GLU CG . 31015 1 259 . 1 . 1 33 33 GLU N N 15 118.4491 0.0000 . 1 . . 12216 . A 33 GLU N . 31015 1 260 . 1 . 1 34 34 LYS H H 1 8.0016 0.0000 . 1 . . 17797 . A 34 LYS H . 31015 1 261 . 1 . 1 34 34 LYS HA H 1 4.0680 0.0000 . 1 . . 20673 . A 34 LYS HA . 31015 1 262 . 1 . 1 34 34 LYS HB2 H 1 1.8970 0.0000 . 2 . . 20679 . A 34 LYS HB2 . 31015 1 263 . 1 . 1 34 34 LYS HG2 H 1 1.3980 0.0000 . 2 . . . . A 34 LYS HG2 . 31015 1 264 . 1 . 1 34 34 LYS HD2 H 1 1.6720 0.0000 . 2 . . 20682 . A 34 LYS HD2 . 31015 1 265 . 1 . 1 34 34 LYS HE2 H 1 2.9700 0.0000 . 2 . . 20676 . A 34 LYS HE2 . 31015 1 266 . 1 . 1 34 34 LYS CA C 13 59.2898 0.0000 . 1 . . 17867 . A 34 LYS CA . 31015 1 267 . 1 . 1 34 34 LYS CB C 13 32.8078 0.0000 . 1 . . 17798 . A 34 LYS CB . 31015 1 268 . 1 . 1 34 34 LYS CG C 13 24.6590 0.0000 . 1 . . 20040 . A 34 LYS CG . 31015 1 269 . 1 . 1 34 34 LYS CD C 13 29.2880 0.0000 . 1 . . . . A 34 LYS CD . 31015 1 270 . 1 . 1 34 34 LYS CE C 13 41.8940 0.0000 . 1 . . 20031 . A 34 LYS CE . 31015 1 271 . 1 . 1 34 34 LYS N N 15 119.5794 0.0000 . 1 . . 17799 . A 34 LYS N . 31015 1 272 . 1 . 1 35 35 TYR H H 1 8.1132 0.0000 . 1 . . 12187 . A 35 TYR H . 31015 1 273 . 1 . 1 35 35 TYR HA H 1 4.2410 0.0000 . 1 . . . . A 35 TYR HA . 31015 1 274 . 1 . 1 35 35 TYR HB2 H 1 2.9730 0.0000 . 2 . . 20727 . A 35 TYR HB2 . 31015 1 275 . 1 . 1 35 35 TYR HD1 H 1 6.5870 0.0000 . 3 . . . . A 35 TYR HD1 . 31015 1 276 . 1 . 1 35 35 TYR HD2 H 1 7.4280 0.0000 . 3 . . . . A 35 TYR HD2 . 31015 1 277 . 1 . 1 35 35 TYR HE1 H 1 6.8910 0.0000 . 3 . . . . A 35 TYR HE1 . 31015 1 278 . 1 . 1 35 35 TYR CA C 13 60.7752 0.0000 . 1 . . 12188 . A 35 TYR CA . 31015 1 279 . 1 . 1 35 35 TYR CB C 13 38.4680 0.0000 . 1 . . 12194 . A 35 TYR CB . 31015 1 280 . 1 . 1 35 35 TYR CD1 C 13 133.1900 0.0000 . 2 . . . . A 35 TYR CD1 . 31015 1 281 . 1 . 1 35 35 TYR CD2 C 13 133.5500 0.0000 . 2 . . . . A 35 TYR CD2 . 31015 1 282 . 1 . 1 35 35 TYR CE1 C 13 118.4300 0.0000 . 2 . . . . A 35 TYR CE1 . 31015 1 283 . 1 . 1 35 35 TYR N N 15 118.7938 0.0000 . 1 . . 12189 . A 35 TYR N . 31015 1 284 . 1 . 1 36 36 TYR H H 1 8.0254 0.0000 . 1 . . 12247 . A 36 TYR H . 31015 1 285 . 1 . 1 36 36 TYR HA H 1 4.1380 0.0000 . 1 . . . . A 36 TYR HA . 31015 1 286 . 1 . 1 36 36 TYR HB2 H 1 2.9860 0.0000 . 2 . . 20487 . A 36 TYR HB2 . 31015 1 287 . 1 . 1 36 36 TYR HB3 H 1 2.9580 0.0000 . 2 . . . . A 36 TYR HB3 . 31015 1 288 . 1 . 1 36 36 TYR HD1 H 1 7.1130 0.0000 . 3 . . . . A 36 TYR HD1 . 31015 1 289 . 1 . 1 36 36 TYR HE1 H 1 6.6500 0.0000 . 3 . . . . A 36 TYR HE1 . 31015 1 290 . 1 . 1 36 36 TYR CA C 13 61.4083 0.0000 . 1 . . 12245 . A 36 TYR CA . 31015 1 291 . 1 . 1 36 36 TYR CB C 13 38.3307 0.0000 . 1 . . 12248 . A 36 TYR CB . 31015 1 292 . 1 . 1 36 36 TYR CD1 C 13 133.3350 0.0000 . 2 . . . . A 36 TYR CD1 . 31015 1 293 . 1 . 1 36 36 TYR CE1 C 13 118.0100 0.0000 . 2 . . . . A 36 TYR CE1 . 31015 1 294 . 1 . 1 36 36 TYR N N 15 116.4465 0.0000 . 1 . . 12249 . A 36 TYR N . 31015 1 295 . 1 . 1 37 37 LYS H H 1 7.9910 0.0000 . 1 . . 15734 . A 37 LYS H . 31015 1 296 . 1 . 1 37 37 LYS HA H 1 4.1490 0.0000 . 1 . . 20595 . A 37 LYS HA . 31015 1 297 . 1 . 1 37 37 LYS HB2 H 1 1.9390 0.0000 . 2 . . 20607 . A 37 LYS HB2 . 31015 1 298 . 1 . 1 37 37 LYS HG2 H 1 1.4780 0.0000 . 2 . . 20616 . A 37 LYS HG2 . 31015 1 299 . 1 . 1 37 37 LYS HD2 H 1 1.6590 0.0000 . 2 . . 20610 . A 37 LYS HD2 . 31015 1 300 . 1 . 1 37 37 LYS HE2 H 1 2.9840 0.0000 . 2 . . 20598 . A 37 LYS HE2 . 31015 1 301 . 1 . 1 37 37 LYS CA C 13 58.4066 0.0000 . 1 . . 15738 . A 37 LYS CA . 31015 1 302 . 1 . 1 37 37 LYS CB C 13 32.8095 0.0000 . 1 . . 15741 . A 37 LYS CB . 31015 1 303 . 1 . 1 37 37 LYS CG C 13 24.9130 0.0000 . 1 . . 19980 . A 37 LYS CG . 31015 1 304 . 1 . 1 37 37 LYS CD C 13 29.3320 0.0000 . 1 . . 19977 . A 37 LYS CD . 31015 1 305 . 1 . 1 37 37 LYS CE C 13 41.9600 0.0000 . 1 . . 19959 . A 37 LYS CE . 31015 1 306 . 1 . 1 37 37 LYS N N 15 121.0911 0.0000 . 1 . . 15736 . A 37 LYS N . 31015 1 307 . 1 . 1 38 38 GLU H H 1 8.0715 0.0000 . 1 . . 16601 . A 38 GLU H . 31015 1 308 . 1 . 1 38 38 GLU HA H 1 4.1480 0.0000 . 1 . . 20403 . A 38 GLU HA . 31015 1 309 . 1 . 1 38 38 GLU HB2 H 1 2.0240 0.0000 . 2 . . 20604 . A 38 GLU HB2 . 31015 1 310 . 1 . 1 38 38 GLU HG2 H 1 2.3010 0.0000 . 2 . . 20601 . A 38 GLU HG2 . 31015 1 311 . 1 . 1 38 38 GLU HG3 H 1 2.2350 0.0000 . 2 . . . . A 38 GLU HG3 . 31015 1 312 . 1 . 1 38 38 GLU CA C 13 57.7061 0.0000 . 1 . . 21077 . A 38 GLU CA . 31015 1 313 . 1 . 1 38 38 GLU CB C 13 29.8083 0.0000 . 1 . . 21073 . A 38 GLU CB . 31015 1 314 . 1 . 1 38 38 GLU CG C 13 36.2980 0.0000 . 1 . . 19968 . A 38 GLU CG . 31015 1 315 . 1 . 1 38 38 GLU N N 15 119.9021 0.0000 . 1 . . 16603 . A 38 GLU N . 31015 1 316 . 1 . 1 39 39 LYS H H 1 7.9771 0.0000 . 1 . . 12082 . A 39 LYS H . 31015 1 317 . 1 . 1 39 39 LYS HA H 1 4.2087 0.0000 . 1 . . . . A 39 LYS HA . 31015 1 318 . 1 . 1 39 39 LYS HB2 H 1 1.9477 0.0000 . 2 . . . . A 39 LYS HB2 . 31015 1 319 . 1 . 1 39 39 LYS CA C 13 57.5411 0.0000 . 1 . . 14203 . A 39 LYS CA . 31015 1 320 . 1 . 1 39 39 LYS CB C 13 32.8041 0.0000 . 1 . . 12083 . A 39 LYS CB . 31015 1 321 . 1 . 1 39 39 LYS N N 15 121.2477 0.0000 . 1 . . 12084 . A 39 LYS N . 31015 1 322 . 1 . 1 41 41 GLY HA2 H 1 3.9837 0.0000 . 2 . . . . A 41 GLY HA2 . 31015 1 323 . 1 . 1 41 41 GLY CA C 13 45.3981 0.0000 . 1 . . . . A 41 GLY CA . 31015 1 324 . 1 . 1 47 47 LEU HA H 1 4.3590 0.0000 . 1 . . 20277 . A 47 LEU HA . 31015 1 325 . 1 . 1 47 47 LEU HB2 H 1 1.8170 0.0000 . 2 . . 20298 . A 47 LEU HB2 . 31015 1 326 . 1 . 1 47 47 LEU HB3 H 1 1.2256 0.0000 . 2 . . . . A 47 LEU HB3 . 31015 1 327 . 1 . 1 47 47 LEU C C 13 174.7600 0.0000 . 1 . . . . A 47 LEU C . 31015 1 328 . 1 . 1 47 47 LEU CA C 13 56.2000 0.0000 . 1 . . . . A 47 LEU CA . 31015 1 329 . 1 . 1 47 47 LEU CB C 13 43.1370 0.0000 . 1 . . 19605 . A 47 LEU CB . 31015 1 330 . 1 . 1 48 48 GLU H H 1 8.0613 0.0000 . 1 . . . . A 48 GLU H . 31015 1 331 . 1 . 1 48 48 GLU CA C 13 56.2000 0.0000 . 1 . . . . A 48 GLU CA . 31015 1 332 . 1 . 1 48 48 GLU CB C 13 29.9000 0.0000 . 1 . . . . A 48 GLU CB . 31015 1 333 . 1 . 1 48 48 GLU N N 15 127.3883 0.0000 . 1 . . . . A 48 GLU N . 31015 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 31015 _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 8 _Spectral_peak_list.Experiment_name '3D H(CCO)NH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 H1y N15 PV31_hcctocsy_nnh_S_031821.nv 3002.60205078 5996.10302734 1458.25695801 599.559020996 599.559020996 60.7599983215 H1.L H1.P H1.W H1.B H1.E H1.J H1.U H1y.L H1y.P H1y.W H1y.B H1y.E H1y.J H1y.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 9.37169 0.03609 0.00620 ++ {0.0} {} {} 4.75948 0.11326 0.00822 ++ {0.0} {} {} 131.15652 0.29041 0.01840 ++ {0.0} {} 0.0517990402877 0.0269 0 {} 0 0 0 1 {} 9.19100 0.02630 0.03758 ++ {0.0} {} {} 4.76246 0.11109 0.02803 ++ {0.0} {} {} 131.16679 0.24569 0.05688 ++ {0.0} {} 0.229648038745 0.0295 0 {} 0 0 0 2 {} 9.16400 0.02391 0.03416 ++ {0.0} {} {} 4.75295 0.12418 0.06210 ++ {0.0} {} {} 131.14816 0.25172 0.09364 ++ {0.0} {} 0.335634320974 0.0320 0 {} 0 0 0 3 {} 9.11905 0.04304 0.06149 ++ {0.0} {} {} 4.75853 0.10879 0.03304 ++ {0.0} {} {} 131.15071 0.21368 0.05737 ++ {0.0} {} 0.405420452356 0.0301 0 {} 0 0 0 4 {} 9.08683 0.03683 0.05261 ++ {0.0} {} {} 4.75673 0.11839 0.05300 ++ {0.0} {} {} 131.13951 0.23175 0.07956 ++ {0.0} {} 0.458631157875 0.0315 0 {} 0 0 0 5 {} 9.02268 0.02630 0.03758 ++ {0.0} {} {} 4.75639 0.10911 0.07298 ++ {0.0} {} {} 131.13942 0.23820 0.12974 ++ {0.0} {} 0.39538693428 0.0358 0 {} 0 0 0 6 {} 8.99855 0.03683 0.05261 ++ {0.0} {} {} 4.75131 0.10895 0.07066 ++ {0.0} {} {} 131.14639 0.22052 0.12590 ++ {0.0} {} 0.586631476879 0.0365 0 {} 0 0 0 7 {} 8.93075 0.06217 0.08882 ++ {0.0} {} {} 4.75354 0.10595 0.08832 ++ {0.0} {} {} 131.14218 0.23151 0.17475 ++ {0.0} {} 1.03851950169 0.0419 0 {} 0 0 0 8 {} 8.87535 0.03683 0.05261 ++ {0.0} {} {} 4.75643 0.12251 0.10220 ++ {0.0} {} {} 131.14400 0.23149 0.17661 ++ {0.0} {} 0.615300059319 0.0422 0 {} 0 0 0 9 {} 8.83156 0.03683 0.05261 ++ {0.0} {} {} 4.74573 0.09721 0.07801 ++ {0.0} {} {} 131.14297 0.19595 0.15211 ++ {0.0} {} 0.532020747662 0.0426 0 {} 0 0 0 10 {} 8.79798 0.03683 0.05261 ++ {0.0} {} {} 4.75488 0.11068 0.09535 ++ {0.0} {} {} 131.15050 0.20777 0.16546 ++ {0.0} {} 0.667926430702 0.0433 0 {} 0 0 0 11 {} 8.73225 0.04735 0.06764 ++ {0.0} {} {} 4.75465 0.11638 0.11264 ++ {0.0} {} {} 131.15521 0.21520 0.20506 ++ {0.0} {} 0.971071541309 0.0498 0 {} 0 0 0 12 {} 8.69485 0.02630 0.03758 ++ {0.0} {} {} 4.74729 0.09940 0.08220 ++ {0.0} {} {} 131.16200 0.18569 0.14577 ++ {0.0} {} 0.479180425406 0.0429 0 {} 0 0 0 13 {} 8.64601 0.05787 0.08267 ++ {0.0} {} {} 4.75146 0.10933 0.10775 ++ {0.0} {} {} 131.16396 0.20905 0.20466 ++ {0.0} {} 1.09459877014 0.0511 0 {} 0 0 0 14 {} 8.59793 0.02630 0.03758 ++ {0.0} {} {} 4.75635 0.11033 0.11121 ++ {0.0} {} {} 131.16927 0.19756 0.19983 ++ {0.0} {} 0.595348000526 0.0528 0 {} 0 0 0 15 {} 8.57827 0.01578 0.02255 ++ {0.0} {} {} 4.76237 0.10261 0.10634 ++ {0.0} {} {} 131.16808 0.20456 0.21422 ++ {0.0} {} 0.381567776203 0.0547 0 {} 0 0 0 16 {} 8.54638 0.02630 0.03758 ++ {0.0} {} {} 4.75998 0.11983 0.12103 ++ {0.0} {} {} 131.18129 0.20421 0.20693 ++ {0.0} {} 0.611346065998 0.0529 0 {} 0 0 0 17 {} 8.49712 0.02630 0.03758 ++ {0.0} {} {} 4.76153 0.11557 0.09009 ++ {0.0} {} {} 131.16345 0.20042 0.14375 ++ {0.0} {} 0.425122082233 0.0407 0 {} 0 0 0 18 {} 8.37934 0.04735 0.06764 ++ {0.0} {} {} 4.75350 0.10535 0.06055 ++ {0.0} {} {} 131.12535 0.24180 0.11535 ++ {0.0} {} 0.521980643272 0.0343 0 {} 0 0 0 19 {} 8.34623 0.02630 0.03758 ++ {0.0} {} {} 4.75634 0.10400 0.00884 ++ {0.0} {} {} 131.14168 0.18014 0.01267 ++ {0.0} {} 0.122569553554 0.0270 0 {} 0 0 0 20 {} 8.28433 0.02630 0.03758 ++ {0.0} {} {} 4.76187 0.10414 0.06707 ++ {0.0} {} {} 131.11377 0.22264 0.13656 ++ {0.0} {} 0.353601098061 0.0376 0 {} 0 0 0 21 {} 8.24133 0.05261 0.07515 ++ {0.0} {} {} 4.76121 0.11858 0.07741 ++ {0.0} {} {} 131.08832 0.16918 0.09847 ++ {0.0} {} 0.714657366276 0.0368 0 {} 0 0 0 22 {} 8.13227 0.01578 0.02255 ++ {0.0} {} {} 4.75488 0.10749 0.03640 ++ {0.0} {} {} 131.12415 0.15263 0.04316 ++ {0.0} {} 0.0852247923613 0.0304 0 {} 0 0 0 23 {} 8.08198 0.05293 0.07562 ++ {0.0} {} {} 4.75382 0.11092 0.11711 ++ {0.0} {} {} 131.17033 0.20744 0.22449 ++ {0.0} {} 1.17042756081 0.0568 0 {} 0 0 0 24 {} 8.03370 0.02630 0.03758 ++ {0.0} {} {} 4.76306 0.10382 0.11005 ++ {0.0} {} {} 131.13441 0.20635 0.22217 ++ {0.0} {} 0.62047201395 0.0565 0 {} 0 0 0 25 {} 8.00281 0.04735 0.06764 ++ {0.0} {} {} 4.75668 0.11235 0.11982 ++ {0.0} {} {} 131.13794 0.23072 0.25308 ++ {0.0} {} 1.14937114716 0.0578 0 {} 0 0 0 26 {} 7.93076 0.02546 0.05659 ++ {0.0} {} {} 4.73775 0.09216 0.09397 ++ {0.0} {} {} 131.30211 0.12650 0.12920 ++ {0.0} {} 0.650345265865 0.0533 0 {} 0 0 0 27 {} 7.77746 0.03683 0.05261 ++ {0.0} {} {} 4.77095 0.08999 0.05496 ++ {0.0} {} {} 131.17915 0.22179 0.13480 ++ {0.0} {} 0.383859783411 0.0375 0 {} 0 0 0 28 {} 7.73496 0.02630 0.03758 ++ {0.0} {} {} 4.76482 0.10522 0.06971 ++ {0.0} {} {} 131.17314 0.21852 0.13745 ++ {0.0} {} 0.424653530121 0.0380 0 {} 0 0 0 29 {} 7.68983 0.04735 0.06764 ++ {0.0} {} {} 4.75412 0.10793 0.07713 ++ {0.0} {} {} 131.17644 0.19489 0.11443 ++ {0.0} {} 0.749010741711 0.0369 0 {} 0 0 0 30 {} 7.64472 0.02630 0.03758 ++ {0.0} {} {} 4.76340 0.09878 0.06829 ++ {0.0} {} {} 131.15918 0.20061 0.13349 ++ {0.0} {} 0.428780525923 0.0391 0 {} 0 0 0 31 {} 7.62538 0.01578 0.02255 ++ {0.0} {} {} 4.76319 0.09595 0.05906 ++ {0.0} {} {} 131.16254 0.20324 0.12129 ++ {0.0} {} 0.249181270599 0.0372 0 {} 0 0 0 32 {} 7.60240 0.02630 0.03758 ++ {0.0} {} {} 4.76117 0.13712 0.10583 ++ {0.0} {} {} 131.17017 0.20986 0.14447 ++ {0.0} {} 0.506100296974 0.0398 0 {} 0 0 0 33 {} 7.57868 0.03683 0.05261 ++ {0.0} {} {} 4.76192 0.10524 0.07914 ++ {0.0} {} {} 131.15352 0.20283 0.14393 ++ {0.0} {} 0.644236505032 0.0404 0 {} 0 0 0 34 {} 7.51477 0.03683 0.05261 ++ {0.0} {} {} 4.75592 0.11255 0.09443 ++ {0.0} {} {} 131.18425 0.19450 0.14830 ++ {0.0} {} 0.702127099037 0.0421 0 {} 0 0 0 35 {} 7.46878 0.06839 0.09770 ++ {0.0} {} {} 4.75466 0.10656 0.09212 ++ {0.0} {} {} 131.16220 0.22054 0.17477 ++ {0.0} {} 1.17884993553 0.0432 0 {} 0 0 0 36 {} 7.39436 0.03348 0.04783 ++ {0.0} {} {} 4.76096 0.11520 0.09959 ++ {0.0} {} {} 131.15369 0.22132 0.18162 ++ {0.0} {} 0.539349317551 0.0442 0 {} 0 0 0 37 {} 7.36447 0.01578 0.02255 ++ {0.0} {} {} 4.77286 0.10711 0.05548 ++ {0.0} {} {} 131.17139 0.17665 0.08752 ++ {0.0} {} 0.191572457552 0.0347 0 {} 0 0 0 38 {} 7.33490 0.03683 0.05261 ++ {0.0} {} {} 4.76053 0.10646 0.07391 ++ {0.0} {} {} 131.15919 0.20116 0.12756 ++ {0.0} {} 0.589532077312 0.0382 0 {} 0 0 0 39 {} 7.28148 0.02630 0.03758 ++ {0.0} {} {} 4.75306 0.12286 0.08933 ++ {0.0} {} {} 131.13933 0.20372 0.12517 ++ {0.0} {} 0.387880027294 0.0376 0 {} 0 0 0 40 {} 7.24045 0.02630 0.03758 ++ {0.0} {} {} 4.74383 0.10267 0.06936 ++ {0.0} {} {} 131.15375 0.20138 0.12885 ++ {0.0} {} 0.419040828943 0.0383 0 {} 0 0 0 41 {} 7.19182 0.05261 0.07515 ++ {0.0} {} {} 4.76377 0.12466 0.09963 ++ {0.0} {} {} 131.13107 0.21634 0.16218 ++ {0.0} {} 0.911255598068 0.0417 0 {} 0 0 0 42 {} 7.13522 0.02630 0.03758 ++ {0.0} {} {} 4.75132 0.11445 0.09195 ++ {0.0} {} {} 131.14502 0.19611 0.14135 ++ {0.0} {} 0.477993369102 0.0408 0 {} 0 0 0 43 {} 7.10646 0.03348 0.04783 ++ {0.0} {} {} 4.75743 0.11366 0.09298 ++ {0.0} {} {} 131.13440 0.19379 0.14219 ++ {0.0} {} 0.557846665382 0.0412 0 {} 0 0 0 44 {} 7.08018 0.02630 0.03758 ++ {0.0} {} {} 4.75211 0.11413 0.09238 ++ {0.0} {} {} 131.13692 0.20157 0.14508 ++ {0.0} {} 0.457444399595 0.0407 0 {} 0 0 0 45 {} 7.05175 0.02630 0.03758 ++ {0.0} {} {} 4.76050 0.11214 0.08519 ++ {0.0} {} {} 131.12329 0.19804 0.13579 ++ {0.0} {} 0.419178366661 0.0397 0 {} 0 0 0 46 {} 7.01756 0.02630 0.03758 ++ {0.0} {} {} 4.76590 0.10553 0.07244 ++ {0.0} {} {} 131.11113 0.18657 0.12375 ++ {0.0} {} 0.450188100338 0.0390 0 {} 0 0 0 47 {} 6.97224 0.04735 0.06764 ++ {0.0} {} {} 4.75790 0.11893 0.10645 ++ {0.0} {} {} 131.14703 0.21921 0.18619 ++ {0.0} {} 0.938474237919 0.0453 0 {} 0 0 0 48 {} 6.88420 0.06839 0.09770 ++ {0.0} {} {} 4.76035 0.11619 0.10679 ++ {0.0} {} {} 131.14877 0.20457 0.18276 ++ {0.0} {} 1.23745083809 0.0471 0 {} 0 0 0 49 {} 6.83168 0.01578 0.02255 ++ {0.0} {} {} 4.75825 0.12431 0.10727 ++ {0.0} {} {} 131.13181 0.22603 0.18248 ++ {0.0} {} 0.318131178617 0.0437 0 {} 0 0 0 50 {} 6.81562 0.01578 0.02255 ++ {0.0} {} {} 4.75307 0.11629 0.10458 ++ {0.0} {} {} 131.12056 0.21688 0.18494 ++ {0.0} {} 0.3262578547 0.0455 0 {} 0 0 0 51 {} 6.76547 0.03683 0.05261 ++ {0.0} {} {} 4.75351 0.11763 0.11585 ++ {0.0} {} {} 131.12338 0.22115 0.21633 ++ {0.0} {} 0.734605252743 0.0510 0 {} 0 0 0 52 {} 6.73476 0.02391 0.03416 ++ {0.0} {} {} 4.76106 0.10759 0.08285 ++ {0.0} {} {} 131.12381 0.19116 0.13877 ++ {0.0} {} 0.471338272095 0.0409 0 {} 0 0 0 53 {} 6.70737 0.03683 0.05261 ++ {0.0} {} {} 4.76013 0.10428 0.09760 ++ {0.0} {} {} 131.13162 0.22798 0.20921 ++ {0.0} {} 0.690423429012 0.0482 0 {} 0 0 0 54 {} 6.64010 0.02630 0.03758 ++ {0.0} {} {} 4.75560 0.10971 0.09787 ++ {0.0} {} {} 131.11307 0.19979 0.16821 ++ {0.0} {} 0.483689248562 0.0450 0 {} 0 0 0 55 {} 6.62002 0.01578 0.02255 ++ {0.0} {} {} 4.75568 0.11577 0.08859 ++ {0.0} {} {} 131.12358 0.18377 0.12221 ++ {0.0} {} 0.27608281374 0.0391 0 {} 0 0 0 56 {} 6.58139 0.04735 0.06764 ++ {0.0} {} {} 4.75477 0.10687 0.09364 ++ {0.0} {} {} 131.12579 0.20553 0.16844 ++ {0.0} {} 0.779386341572 0.0442 0 {} 0 0 0 57 {} 6.52555 0.02630 0.03758 ++ {0.0} {} {} 4.76730 0.10123 0.08026 ++ {0.0} {} {} 131.12802 0.20914 0.16238 ++ {0.0} {} 0.475698173046 0.0426 0 {} 0 0 0 58 {} 6.50204 0.01578 0.02255 ++ {0.0} {} {} 4.75106 0.10564 0.06945 ++ {0.0} {} {} 131.11168 0.17528 0.10496 ++ {0.0} {} 0.256849676371 0.0372 0 {} 0 0 0 59 {} 6.42696 0.04735 0.06764 ++ {0.0} {} {} 4.76261 0.11661 0.07053 ++ {0.0} {} {} 131.12778 0.18853 0.10832 ++ {0.0} {} 0.566706418991 0.0366 0 {} 0 0 0 60 {} 6.36397 0.02555 0.02927 ++ {0.0} {} {} 4.75816 0.11478 0.09724 ++ {0.0} {} {} 131.11311 0.21163 0.16444 ++ {0.0} {} 0.451248079538 0.0427 0 {} 0 0 0 61 {} 6.33919 0.02630 0.03758 ++ {0.0} {} {} 4.75290 0.12346 0.11630 ++ {0.0} {} {} 131.13269 0.27679 0.25443 ++ {0.0} {} 0.577928185463 0.0483 0 {} 0 0 0 62 {} 6.30559 0.02630 0.03758 ++ {0.0} {} {} 4.76420 0.09742 0.04864 ++ {0.0} {} {} 131.11423 0.19621 0.09354 ++ {0.0} {} 0.302599608898 0.0342 0 {} 0 0 0 63 {} 6.26168 0.02630 0.03758 ++ {0.0} {} {} 4.75004 0.10791 0.04340 ++ {0.0} {} {} 131.11737 0.19686 0.06961 ++ {0.0} {} 0.235178470612 0.0317 0 {} 0 0 0 64 {} 6.23302 0.02630 0.03758 ++ {0.0} {} {} 4.75283 0.12145 0.01972 ++ {0.0} {} {} 131.11624 0.17928 0.02414 ++ {0.0} {} 0.126387313008 0.0280 0 {} 0 0 0 65 {} 6.09340 0.01993 0.00133 ++ {0.0} {} {} 4.75653 0.10935 0.00256 ++ {0.0} {} {} 131.11299 0.22596 0.00431 ++ {0.0} {} 0.0263315867633 0.0263 0 {} 0 0 0 66 {} 6.48741 0.03683 0.05261 ++ {0.0} {} {} 4.85476 0.12628 0.02009 ++ {0.0} {} {} 130.82539 0.39328 0.05542 ++ {0.0} {} 0.327053308487 0.0281 0 {} 0 0 0 67 {} 8.23986 0.05420 0.02157 ++ {0.0} {} {} 4.82646 0.08141 0.01552 ++ {0.0} {} {} 130.87756 0.21535 0.04106 ++ {0.0} {} 0.106045208871 0.0288 0 {} 0 0 0 68 {} 8.14534 0.11644 0.11634 ++ {0.0} {} {} 4.83513 0.09648 0.09642 ++ {0.0} {} {} 130.80928 0.33520 0.33471 ++ {0.0} {} 1.50612556934 0.0521 0 {} 0 0 0 69 {} 7.00695 0.04098 0.02087 ++ {0.0} {} {} 4.83593 0.08377 0.00760 ++ {0.0} {} {} 130.89719 0.22007 0.01997 ++ {0.0} {} 0.10448140651 0.0273 0 {} 0 0 0 70 {} 6.83380 0.01335 0.01625 ++ {0.0} {} {} 4.83684 0.07963 0.01022 ++ {0.0} {} {} 130.89268 0.20660 0.02652 ++ {0.0} {} 0.0795980244875 0.0279 0 {} 0 0 0 71 {} 6.80498 0.02355 0.00435 ++ {0.0} {} {} 4.83405 0.08317 0.00752 ++ {0.0} {} {} 130.87796 0.22401 0.01990 ++ {0.0} {} 0.0272927843034 0.0273 0 {} 0 0 0 72 {} 6.68286 0.03683 0.05261 ++ {0.0} {} {} 4.83770 0.06529 0.00773 ++ {0.0} {} {} 130.85062 0.20949 0.02481 ++ {0.0} {} 0.159552514553 0.0277 0 {} 0 0 0 73 {} 6.63211 0.04735 0.06764 ++ {0.0} {} {} 4.83960 0.07591 0.03864 ++ {0.0} {} {} 130.85629 0.24630 0.12537 ++ {0.0} {} 0.354435920715 0.0350 0 {} 0 0 0 74 {} 6.59034 0.03683 0.05261 ++ {0.0} {} {} 4.83638 0.08695 0.03862 ++ {0.0} {} {} 130.86375 0.24017 0.10481 ++ {0.0} {} 0.285447776318 0.0334 0 {} 0 0 0 75 {} 6.52822 0.02630 0.03758 ++ {0.0} {} {} 4.83969 0.07739 0.03513 ++ {0.0} {} {} 130.89043 0.23587 0.10707 ++ {0.0} {} 0.204075559974 0.0337 0 {} 0 0 0 76 {} 6.48354 0.03683 0.05261 ++ {0.0} {} {} 4.84719 0.06358 0.01633 ++ {0.0} {} {} 130.88068 0.21611 0.05549 ++ {0.0} {} 0.256272315979 0.0299 0 {} 0 0 0 77 {} 6.37136 0.05787 0.08267 ++ {0.0} {} {} 4.83544 0.08864 0.02385 ++ {0.0} {} {} 130.86067 0.21460 0.05524 ++ {0.0} {} 0.276168882847 0.0299 0 {} 0 0 0 78 {} 6.31404 0.05498 0.08605 ++ {0.0} {} {} 4.83393 0.09396 0.06484 ++ {0.0} {} {} 130.86232 0.26878 0.16731 ++ {0.0} {} 0.66733199358 0.0379 0 {} 0 0 0 79 {} 6.27834 0.01578 0.02255 ++ {0.0} {} {} 4.83187 0.08422 0.01611 ++ {0.0} {} {} 130.85185 0.22713 0.04046 ++ {0.0} {} 0.0821759328246 0.0286 0 {} 0 0 0 80 {} 6.23384 0.01300 0.00640 ++ {0.0} {} {} 4.83527 0.09145 0.02756 ++ {0.0} {} {} 130.83694 0.24529 0.06718 ++ {0.0} {} 0.0602051392198 0.0302 0 {} 0 0 0 81 {} 6.20954 0.02630 0.03758 ++ {0.0} {} {} 4.82411 0.08398 0.04410 ++ {0.0} {} {} 130.82779 0.29606 0.15546 ++ {0.0} {} 0.222488492727 0.0354 0 {} 0 0 0 82 {} 6.13758 0.02630 0.03758 ++ {0.0} {} {} 4.83617 0.09710 0.01855 ++ {0.0} {} {} 130.84970 0.26289 0.04213 ++ {0.0} {} 0.121518477798 0.0284 0 {} 0 0 0 83 {} 6.06937 0.02630 0.03758 ++ {0.0} {} {} 4.84593 0.07812 0.01095 ++ {0.0} {} {} 130.80965 0.36177 0.05072 ++ {0.0} {} 0.122349843383 0.0280 0 {} 0 0 0 84 {} 6.00040 0.00312 0.00230 ++ {0.0} {} {} 4.82593 0.10647 0.03846 ++ {0.0} {} {} 130.80783 0.38035 0.12729 ++ {0.0} {} 0.0572394281626 0.0313 0 {} 0 0 0 85 {} 7.98051 0.03391 0.02654 ++ {0.0} {} {} 4.66697 0.06130 0.04118 ++ {0.0} {} {} 130.80710 0.38640 0.25960 ++ {0.0} {} 0.260048896074 0.0393 0 {} 0 0 0 86 {} 7.86947 0.02483 0.00657 ++ {0.0} {} {} 4.63915 0.05107 0.04885 ++ {0.0} {} {} 130.79195 0.40317 0.08372 ++ {0.0} {} 0.0531443729997 0.0291 0 {} 0 0 0 87 {} 7.83513 0.04304 0.06149 ++ {0.0} {} {} 4.63571 0.12214 0.09241 ++ {0.0} {} {} 130.75325 0.43527 0.19074 ++ {0.0} {} 0.618615984917 0.0334 0 {} 0 0 0 88 {} 7.79193 0.02630 0.03758 ++ {0.0} {} {} 4.65250 0.14901 0.04994 ++ {0.0} {} {} 130.76991 0.40833 0.11282 ++ {0.0} {} 0.24497282505 0.0303 0 {} 0 0 0 89 {} 7.75760 0.02630 0.03758 ++ {0.0} {} {} 4.63085 0.10836 0.00593 ++ {0.0} {} {} 130.73186 0.39289 0.01436 ++ {0.0} {} 0.118098467588 0.0266 0 {} 0 0 0 90 {} 7.72182 0.03683 0.05261 ++ {0.0} {} {} 4.63711 0.10304 0.00732 ++ {0.0} {} {} 130.74754 0.44704 0.02407 ++ {0.0} {} 0.15668861568 0.0268 0 {} 0 0 0 91 {} 10.97370 0.03683 0.05261 ++ {0.0} {} {} 4.76176 0.12174 0.13519 ++ {0.0} {} {} 130.40030 0.81051 0.92078 ++ {0.0} {} 1.86327219009 0.0608 0 {} 0 0 0 92 {} 10.93828 0.02630 0.03758 ++ {0.0} {} {} 4.75700 0.12051 0.12658 ++ {0.0} {} {} 130.39159 0.76209 0.82129 ++ {0.0} {} 1.05960071087 0.0562 0 {} 0 0 0 93 {} 10.87943 0.03683 0.05261 ++ {0.0} {} {} 4.75710 0.11605 0.11788 ++ {0.0} {} {} 130.39108 0.76454 0.78568 ++ {0.0} {} 1.2848534584 0.0534 0 {} 0 0 0 94 {} 10.84262 0.03683 0.05261 ++ {0.0} {} {} 4.75757 0.11552 0.11231 ++ {0.0} {} {} 130.40787 0.79082 0.76039 ++ {0.0} {} 1.21185922623 0.0501 0 {} 0 0 0 95 {} 10.78548 0.02630 0.03758 ++ {0.0} {} {} 4.75515 0.11729 0.10578 ++ {0.0} {} {} 130.38580 0.80672 0.68083 ++ {0.0} {} 0.880193829536 0.0457 0 {} 0 0 0 96 {} 10.76403 0.01578 0.02255 ++ {0.0} {} {} 4.76271 0.11569 0.10132 ++ {0.0} {} {} 130.33443 0.58707 0.49451 ++ {0.0} {} 0.356514573097 0.0451 0 {} 0 0 0 97 {} 10.68493 0.02630 0.03758 ++ {0.0} {} {} 4.76124 0.10221 0.04839 ++ {0.0} {} {} 130.33961 0.78904 0.34541 ++ {0.0} {} 0.393183410168 0.0334 0 {} 0 0 0 98 {} 10.64259 0.03683 0.05261 ++ {0.0} {} {} 4.75255 0.11892 0.08349 ++ {0.0} {} {} 130.37679 0.80682 0.46347 ++ {0.0} {} 1.02533888817 0.0366 0 {} 0 0 0 99 {} 10.58196 0.02630 0.03758 ++ {0.0} {} {} 4.76665 0.11755 0.02744 ++ {0.0} {} {} 130.39877 0.77157 0.16648 ++ {0.0} {} 0.229100003839 0.0293 0 {} 0 0 0 100 {} 8.09752 0.09022 0.08381 ++ {0.0} {} {} 4.66907 0.08333 0.07432 ++ {0.0} {} {} 129.61111 1.02175 0.98092 ++ {0.0} {} 2.38516116142 0.0471 0 {} 0 0 0 101 {} 7.91765 0.10898 0.11902 ++ {0.0} {} {} 4.79255 0.15436 0.18047 ++ {0.0} {} {} 129.25046 1.26670 1.50168 ++ {0.0} {} 8.91041564941 0.0691 0 {} 0 0 0 102 {} 8.12300 0.07496 0.06248 ++ {0.0} {} {} 4.68633 0.10199 0.08520 ++ {0.0} {} {} 129.34570 1.18113 1.05071 ++ {0.0} {} 2.70638751984 0.0449 0 {} 0 0 0 103 {} 6.66961 0.01578 0.02255 ++ {0.0} {} {} 4.68163 0.10567 0.01266 ++ {0.0} {} {} 129.33064 1.00410 0.10653 ++ {0.0} {} 0.0722402855754 0.0275 0 {} 0 0 0 104 {} 6.59862 0.02831 0.00535 ++ {0.0} {} {} 4.68298 0.09883 0.01498 ++ {0.0} {} {} 129.32605 1.23832 0.25950 ++ {0.0} {} 0.0280787497759 0.0281 0 {} 0 0 0 105 {} 7.75238 0.02677 0.00663 ++ {0.0} {} {} 4.79093 0.13985 0.05515 ++ {0.0} {} {} 128.95174 1.04279 0.35741 ++ {0.0} {} 0.254855006933 0.0302 0 {} 0 0 0 106 {} 6.85346 0.08070 0.00484 ++ {0.0} {} {} 4.72367 0.11516 0.01529 ++ {0.0} {} {} 128.78255 0.70316 0.08676 ++ {0.0} {} 0.0534640066326 0.0278 0 {} 0 0 0 107 {} 6.70142 0.03821 0.00270 ++ {0.0} {} {} 4.71404 0.10619 0.00708 ++ {0.0} {} {} 128.89357 1.03479 0.07363 ++ {0.0} {} 0.0268238354474 0.0268 0 {} 0 0 0 108 {} 8.64537 0.05787 0.08267 ++ {0.0} {} {} 4.75247 0.11602 0.08964 ++ {0.0} {} {} 128.58110 0.98857 0.66707 ++ {0.0} {} 1.78188431263 0.0393 0 {} 0 0 0 109 {} 8.60185 0.03683 0.05261 ++ {0.0} {} {} 4.74726 0.10267 0.03080 ++ {0.0} {} {} 128.55641 1.01093 0.34321 ++ {0.0} {} 0.632333099842 0.0304 0 {} 0 0 0 110 {} 8.54277 0.04735 0.06764 ++ {0.0} {} {} 4.75421 0.11153 0.04874 ++ {0.0} {} {} 128.67805 1.16286 0.41357 ++ {0.0} {} 1.06156218052 0.0316 0 {} 0 0 0 111 {} 8.50624 0.02391 0.03416 ++ {0.0} {} {} 4.75029 0.11688 0.01010 ++ {0.0} {} {} 128.67001 0.80025 0.06068 ++ {0.0} {} 0.121991455555 0.0271 0 {} 0 0 0 112 {} 8.05471 0.03039 0.05901 ++ {0.0} {} {} 4.35931 0.11535 0.19706 ++ {0.0} {} {} 127.33362 0.58087 1.32406 ++ {0.0} {} 4.60252571106 0.3435 0 {} 0 0 0 113 {} 8.05744 0.02324 0.01468 ++ {0.0} {} {} 3.77248 0.04635 0.02488 ++ {0.0} {} {} 127.31255 0.55073 0.29565 ++ {0.0} {} 0.146158322692 0.0356 0 {} 0 0 0 114 {} 8.05608 0.02971 0.03924 ++ {0.0} {} {} 3.58881 0.03594 0.05160 ++ {0.0} {} {} 127.35043 0.60675 0.90617 ++ {0.0} {} 0.586776018143 0.0924 0 {} 0 0 0 115 {} 8.05521 0.02820 0.03746 ++ {0.0} {} {} 3.41768 0.03311 0.04878 ++ {0.0} {} {} 127.35149 0.58094 0.88573 ++ {0.0} {} 0.460234165192 0.0990 0 {} 0 0 0 116 {} 8.05487 0.03056 0.06616 ++ {0.0} {} {} 3.16910 0.12959 0.24695 ++ {0.0} {} {} 127.34519 0.58238 1.38389 ++ {0.0} {} 11.1515331268 0.6996 0 {} 0 0 0 117 {} 8.05282 0.02108 0.01462 ++ {0.0} {} {} 2.88954 0.07145 0.03995 ++ {0.0} {} {} 127.36322 0.60856 0.34032 ++ {0.0} {} 0.186899155378 0.0362 0 {} 0 0 0 118 {} 8.05339 0.02708 0.01805 ++ {0.0} {} {} 2.67781 0.05520 0.03061 ++ {0.0} {} {} 127.34483 0.66589 0.36923 ++ {0.0} {} 0.16030614078 0.0361 0 {} 0 0 0 119 {} 8.05584 0.03195 0.05127 ++ {0.0} {} {} 1.81677 0.14677 0.20967 ++ {0.0} {} {} 127.32961 0.57753 1.16991 ++ {0.0} {} 3.76233649254 0.1909 0 {} 0 0 0 120 {} 8.05466 0.02946 0.05211 ++ {0.0} {} {} 1.61052 0.11022 0.34994 ++ {0.0} {} {} 127.33760 0.57195 1.28481 ++ {0.0} {} 3.46892166138 0.2969 0 {} 0 0 0 121 {} 8.02774 0.03632 0.05339 ++ {0.0} {} {} 2.25560 0.14640 0.21386 ++ {0.0} {} {} 126.98262 0.66721 1.19027 ++ {0.0} {} 3.3184158802 0.1297 0 {} 0 0 0 122 {} 8.35416 0.03332 0.03060 ++ {0.0} {} {} 4.07119 0.09779 0.08892 ++ {0.0} {} {} 125.79269 0.54884 0.49834 ++ {0.0} {} 0.515384614468 0.0478 0 {} 0 0 0 123 {} 8.35584 0.02978 0.02808 ++ {0.0} {} {} 2.26306 0.15353 0.14587 ++ {0.0} {} {} 125.78230 0.51183 0.47253 ++ {0.0} {} 0.675929963589 0.0484 0 {} 0 0 0 124 {} 8.35143 0.02716 0.02277 ++ {0.0} {} {} 1.79972 0.13864 0.11687 ++ {0.0} {} {} 125.79049 0.55338 0.45482 ++ {0.0} {} 0.517331540585 0.0443 0 {} 0 0 0 125 {} 8.23691 0.02519 0.03226 ++ {0.0} {} {} 3.56272 0.12332 0.15310 ++ {0.0} {} {} 125.17535 0.67747 0.89183 ++ {0.0} {} 1.06100296974 0.0738 0 {} 0 0 0 126 {} 8.23402 0.02487 0.02859 ++ {0.0} {} {} 2.93335 0.13714 0.15707 ++ {0.0} {} {} 125.14779 0.65014 0.76821 ++ {0.0} {} 1.02904343605 0.0633 0 {} 0 0 0 127 {} 8.36274 0.03018 0.02310 ++ {0.0} {} {} 3.15705 0.13176 0.10852 ++ {0.0} {} {} 124.36414 0.66351 0.49502 ++ {0.0} {} 0.663530230522 0.0416 0 {} 0 0 0 128 {} 8.31693 0.02518 0.02291 ++ {0.0} {} {} 1.16952 0.12867 0.11900 ++ {0.0} {} {} 124.42615 0.70679 0.63963 ++ {0.0} {} 0.830246686935 0.0476 0 {} 0 0 0 129 {} 8.23282 0.02873 0.02907 ++ {0.0} {} {} 3.55581 0.03561 0.01382 ++ {0.0} {} {} 123.57104 0.54855 0.21286 ++ {0.0} {} 0.138536885381 0.0324 0 {} 0 0 0 130 {} 8.21977 0.02296 0.01810 ++ {0.0} {} {} 3.37841 0.03962 0.02739 ++ {0.0} {} {} 123.62794 0.72537 0.50136 ++ {0.0} {} 0.232530757785 0.0399 0 {} 0 0 0 131 {} 8.22389 0.04667 0.10512 ++ {0.0} {} {} 3.12635 0.13650 0.22608 ++ {0.0} {} {} 123.57985 0.56798 1.23024 ++ {0.0} {} 5.67426919937 0.2373 0 {} 0 0 0 132 {} 8.51334 0.02420 0.02024 ++ {0.0} {} {} 2.26907 0.12044 0.10050 ++ {0.0} {} {} 123.69714 0.63204 0.51094 ++ {0.0} {} 0.557648897171 0.0438 0 {} 0 0 0 133 {} 8.17097 0.03717 0.06190 ++ {0.0} {} {} 4.24474 0.12472 0.19150 ++ {0.0} {} {} 122.89106 0.69078 1.25553 ++ {0.0} {} 4.56355571747 0.1963 0 {} 0 0 0 134 {} 7.73843 0.03644 0.04310 ++ {0.0} {} {} 4.00127 0.13152 0.15751 ++ {0.0} {} {} 122.93877 0.66713 0.86311 ++ {0.0} {} 1.75491118431 0.0717 0 {} 0 0 0 135 {} 8.03083 0.02826 0.00462 ++ {0.0} {} {} 2.96460 0.15822 0.01940 ++ {0.0} {} {} 122.76218 0.51318 0.04588 ++ {0.0} {} 0.0544312186539 0.0273 0 {} 0 0 0 136 {} 7.73990 0.03383 0.05154 ++ {0.0} {} {} 2.29825 0.15065 0.21599 ++ {0.0} {} {} 122.94032 0.61085 1.09115 ++ {0.0} {} 2.60822200775 0.1301 0 {} 0 0 0 137 {} 8.17233 0.03542 0.07496 ++ {0.0} {} {} 2.25110 0.16146 0.29292 ++ {0.0} {} {} 122.89511 0.69335 1.38151 ++ {0.0} {} 9.59410667419 0.3556 0 {} 0 0 0 138 {} 8.17238 0.02262 0.01659 ++ {0.0} {} {} 1.96677 0.11219 0.07016 ++ {0.0} {} {} 122.84963 0.63369 0.38402 ++ {0.0} {} 0.316509127617 0.0374 0 {} 0 0 0 139 {} 8.37233 0.02420 0.02414 ++ {0.0} {} {} 4.32974 0.12547 0.12524 ++ {0.0} {} {} 122.49911 0.69602 0.69413 ++ {0.0} {} 0.850669503212 0.0520 0 {} 0 0 0 140 {} 8.38400 0.03675 0.03643 ++ {0.0} {} {} 2.98868 0.12967 0.12841 ++ {0.0} {} {} 122.47043 0.59389 0.58659 ++ {0.0} {} 0.78256303072 0.0515 0 {} 0 0 0 141 {} 8.37309 0.02767 0.04479 ++ {0.0} {} {} 2.35135 0.12942 0.20772 ++ {0.0} {} {} 122.55032 0.79008 1.37131 ++ {0.0} {} 2.83597970009 0.1275 0 {} 0 0 0 142 {} 8.05985 0.04015 0.06325 ++ {0.0} {} {} 4.22698 0.12376 0.21802 ++ {0.0} {} {} 122.13155 0.79476 1.38818 ++ {0.0} {} 5.67598581314 0.1908 0 {} 0 0 0 143 {} 8.05995 0.04280 0.08559 ++ {0.0} {} {} 2.26656 0.14703 0.27884 ++ {0.0} {} {} 122.13430 0.79471 1.59607 ++ {0.0} {} 13.0506792068 0.3810 0 {} 0 0 0 144 {} 8.05812 0.03663 0.03360 ++ {0.0} {} {} 1.99032 0.11297 0.09819 ++ {0.0} {} {} 122.12384 0.67402 0.56847 ++ {0.0} {} 0.853636264801 0.0451 0 {} 0 0 0 145 {} 8.55429 0.03823 0.03686 ++ {0.0} {} {} 3.30089 0.11033 0.10588 ++ {0.0} {} {} 121.88859 0.58315 0.55185 ++ {0.0} {} 0.799805223942 0.0495 0 {} 0 0 0 146 {} 8.55713 0.03377 0.03014 ++ {0.0} {} {} 3.06003 0.12662 0.11434 ++ {0.0} {} {} 121.93603 0.55076 0.48799 ++ {0.0} {} 0.693601071835 0.0468 0 {} 0 0 0 147 {} 7.01349 0.03310 0.02850 ++ {0.0} {} {} 0.71033 0.14202 0.12402 ++ {0.0} {} {} 121.66683 0.55349 0.46884 ++ {0.0} {} 0.640305101871 0.0452 0 {} 0 0 0 148 {} 8.66482 0.02986 0.01839 ++ {0.0} {} {} 4.31349 0.11034 0.05672 ++ {0.0} {} {} 121.39114 0.77416 0.38155 ++ {0.0} {} 0.352836668491 0.0346 0 {} 0 0 0 149 {} 7.01112 0.02489 0.00347 ++ {0.0} {} {} 4.25313 0.13780 0.02189 ++ {0.0} {} {} 121.58498 0.64116 0.08128 ++ {0.0} {} 0.105090260506 0.0278 0 {} 0 0 0 150 {} 7.97629 0.02567 0.02938 ++ {0.0} {} {} 4.14784 0.12017 0.14081 ++ {0.0} {} {} 121.30659 0.51070 0.60514 ++ {0.0} {} 0.691580832005 0.0640 0 {} 0 0 0 151 {} 8.63634 0.02885 0.01393 ++ {0.0} {} {} 3.83145 0.12815 0.04766 ++ {0.0} {} {} 121.29533 0.49697 0.15563 ++ {0.0} {} 0.162928402424 0.0309 0 {} 0 0 0 152 {} 8.66673 0.03332 0.03547 ++ {0.0} {} {} 3.17442 0.11651 0.12437 ++ {0.0} {} {} 121.41676 0.72073 0.77671 ++ {0.0} {} 1.16352105141 0.0567 0 {} 0 0 0 153 {} 8.29087 0.02705 0.01518 ++ {0.0} {} {} 3.15775 0.06703 0.04261 ++ {0.0} {} {} 121.45776 0.69334 0.44076 ++ {0.0} {} 0.255200564861 0.0382 0 {} 0 0 0 154 {} 8.28858 0.03755 0.04227 ++ {0.0} {} {} 3.00100 0.06963 0.08503 ++ {0.0} {} {} 121.40158 0.80016 0.97044 ++ {0.0} {} 0.994678080082 0.0670 0 {} 0 0 0 155 {} 8.29479 0.03481 0.04122 ++ {0.0} {} {} 2.84112 0.07403 0.08864 ++ {0.0} {} {} 121.38405 0.81882 0.99118 ++ {0.0} {} 0.84371560812 0.0672 0 {} 0 0 0 156 {} 8.63470 0.02828 0.02360 ++ {0.0} {} {} 2.52269 0.13031 0.10405 ++ {0.0} {} {} 121.27679 0.53164 0.38611 ++ {0.0} {} 0.396807134151 0.0410 0 {} 0 0 0 157 {} 8.24689 0.03430 0.05261 ++ {0.0} {} {} 2.43895 0.15436 0.24244 ++ {0.0} {} {} 121.26030 0.50203 0.93541 ++ {0.0} {} 3.03454327583 0.1734 0 {} 0 0 0 158 {} 8.28986 0.04142 0.09770 ++ {0.0} {} {} 2.37389 0.14600 0.24701 ++ {0.0} {} {} 121.30721 0.53890 1.27267 ++ {0.0} {} 6.40226078033 0.3500 0 {} 0 0 0 159 {} 7.97683 0.02554 0.02963 ++ {0.0} {} {} 2.37536 0.22961 0.24940 ++ {0.0} {} {} 121.32150 0.58865 0.69075 ++ {0.0} {} 1.49912750721 0.0631 0 {} 0 0 0 160 {} 8.63595 0.03018 0.02760 ++ {0.0} {} {} 2.09563 0.14484 0.13488 ++ {0.0} {} {} 121.28736 0.53063 0.47961 ++ {0.0} {} 0.590174555779 0.0476 0 {} 0 0 0 161 {} 8.30856 0.04951 0.03776 ++ {0.0} {} {} 4.54847 0.08971 0.06932 ++ {0.0} {} {} 120.95343 0.60386 0.46461 ++ {0.0} {} 0.673521220684 0.0424 0 {} 0 0 0 162 {} 8.49288 0.02476 0.02810 ++ {0.0} {} {} 4.31766 0.11826 0.13369 ++ {0.0} {} {} 121.02412 0.73412 0.88438 ++ {0.0} {} 1.02724480629 0.0629 0 {} 0 0 0 163 {} 8.35480 0.03683 0.05261 ++ {0.0} {} {} 4.20431 0.13137 0.20644 ++ {0.0} {} {} 121.09554 0.75725 1.38062 ++ {0.0} {} 4.47675323486 0.1529 0 {} 0 0 0 164 {} 8.30979 0.05787 0.08267 ++ {0.0} {} {} 4.20763 0.13423 0.22267 ++ {0.0} {} {} 120.94872 0.79343 1.59199 ++ {0.0} {} 9.7110042572 0.1926 0 {} 0 0 0 165 {} 8.15347 0.02981 0.03967 ++ {0.0} {} {} 4.16927 0.07769 0.20217 ++ {0.0} {} {} 120.95342 0.63581 0.81817 ++ {0.0} {} 1.01441073418 0.0731 0 {} 0 0 0 166 {} 8.33021 0.02773 0.02473 ++ {0.0} {} {} 3.96871 0.12179 0.06635 ++ {0.0} {} {} 120.96494 0.57464 0.27131 ++ {0.0} {} 0.311101913452 0.0341 0 {} 0 0 0 167 {} 8.24946 0.04286 0.07651 ++ {0.0} {} {} 3.98474 0.14830 0.20901 ++ {0.0} {} {} 120.99723 0.96146 1.32926 ++ {0.0} {} 4.64938926697 0.1077 0 {} 0 0 0 168 {} 7.98688 0.02767 0.02653 ++ {0.0} {} {} 3.23673 0.11688 0.11269 ++ {0.0} {} {} 121.03654 0.68121 0.64522 ++ {0.0} {} 0.674217164516 0.0495 0 {} 0 0 0 169 {} 8.49595 0.02923 0.05995 ++ {0.0} {} {} 3.18873 0.14048 0.21141 ++ {0.0} {} {} 121.04214 0.69640 1.19606 ++ {0.0} {} 2.99444723129 0.1542 0 {} 0 0 0 170 {} 8.14528 0.02476 0.01183 ++ {0.0} {} {} 3.05893 0.05726 0.02549 ++ {0.0} {} {} 120.90861 0.53258 0.23711 ++ {0.0} {} 0.119899213314 0.0335 0 {} 0 0 0 171 {} 7.97146 0.04927 0.05262 ++ {0.0} {} {} 2.97844 0.10372 0.11314 ++ {0.0} {} {} 121.11944 0.63566 0.70666 ++ {0.0} {} 1.28923153877 0.0587 0 {} 0 0 0 172 {} 8.14968 0.03566 0.03244 ++ {0.0} {} {} 2.90532 0.06722 0.05832 ++ {0.0} {} {} 121.03910 0.68951 0.59822 ++ {0.0} {} 0.483110666275 0.0461 0 {} 0 0 0 173 {} 8.29532 0.04145 0.05310 ++ {0.0} {} {} 2.64522 0.11785 0.14577 ++ {0.0} {} {} 121.04378 0.82718 1.08437 ++ {0.0} {} 2.46896314621 0.0827 0 {} 0 0 0 174 {} 8.15683 0.04036 0.09064 ++ {0.0} {} {} 2.44192 0.13848 0.22648 ++ {0.0} {} {} 120.94731 0.56118 1.18950 ++ {0.0} {} 4.17234754562 0.1994 0 {} 0 0 0 175 {} 8.35698 0.04735 0.06764 ++ {0.0} {} {} 2.25439 0.14931 0.25445 ++ {0.0} {} {} 121.07110 0.76309 1.60233 ++ {0.0} {} 12.0901470184 0.2827 0 {} 0 0 0 176 {} 8.21574 0.04152 0.05624 ++ {0.0} {} {} 2.23016 0.14548 0.18328 ++ {0.0} {} {} 120.89891 0.54612 0.70448 ++ {0.0} {} 1.50023818016 0.0735 0 {} 0 0 0 177 {} 8.15020 0.02824 0.02004 ++ {0.0} {} {} 2.16163 0.09483 0.05415 ++ {0.0} {} {} 120.98511 0.69926 0.38265 ++ {0.0} {} 0.272362977266 0.0359 0 {} 0 0 0 178 {} 8.33973 0.02630 0.03758 ++ {0.0} {} {} 1.96415 0.11902 0.13002 ++ {0.0} {} {} 121.01742 0.75505 0.84420 ++ {0.0} {} 1.21155714989 0.0590 0 {} 0 0 0 179 {} 8.31498 0.01872 0.04650 ++ {0.0} {} {} 1.98699 0.12494 0.13855 ++ {0.0} {} {} 120.86359 0.53842 0.62459 ++ {0.0} {} 0.492672890425 0.0621 0 {} 0 0 0 180 {} 8.49784 0.03317 0.03468 ++ {0.0} {} {} 1.84793 0.14715 0.15553 ++ {0.0} {} {} 121.04663 0.68042 0.72648 ++ {0.0} {} 1.32786858082 0.0559 0 {} 0 0 0 181 {} 8.49206 0.02516 0.02579 ++ {0.0} {} {} 1.63259 0.06728 0.15077 ++ {0.0} {} {} 121.05275 0.75168 0.77192 ++ {0.0} {} 0.559962153435 0.0536 0 {} 0 0 0 182 {} 8.14878 0.02934 0.03131 ++ {0.0} {} {} 1.62999 0.16740 0.17622 ++ {0.0} {} {} 121.06458 0.67355 0.72399 ++ {0.0} {} 1.2694991827 0.0564 0 {} 0 0 0 183 {} 8.21210 0.04633 0.06316 ++ {0.0} {} {} 4.28533 0.12856 0.17283 ++ {0.0} {} {} 120.62385 0.73158 1.09933 ++ {0.0} {} 2.95815849304 0.0959 0 {} 0 0 0 184 {} 8.76514 0.03143 0.04281 ++ {0.0} {} {} 4.10723 0.12209 0.16365 ++ {0.0} {} {} 120.64398 0.67397 0.96020 ++ {0.0} {} 1.63531053066 0.0845 0 {} 0 0 0 185 {} 8.12814 0.04885 0.09075 ++ {0.0} {} {} 3.96210 0.12328 0.21287 ++ {0.0} {} {} 120.65174 0.69236 1.32286 ++ {0.0} {} 7.545109272 0.2508 0 {} 0 0 0 186 {} 8.18363 0.03531 0.05044 ++ {0.0} {} {} 3.93139 0.14194 0.21658 ++ {0.0} {} {} 120.71291 0.62188 1.12919 ++ {0.0} {} 2.62663960457 0.1268 0 {} 0 0 0 187 {} 8.18584 0.02136 0.00126 ++ {0.0} {} {} 3.03868 0.04202 0.00229 ++ {0.0} {} {} 120.71880 0.64551 0.03521 ++ {0.0} {} 0.0268116164953 0.0268 0 {} 0 0 0 188 {} 8.18212 0.02586 0.01785 ++ {0.0} {} {} 2.85235 0.04894 0.03009 ++ {0.0} {} {} 120.70161 0.70219 0.43172 ++ {0.0} {} 0.187750548124 0.0377 0 {} 0 0 0 189 {} 8.19062 0.02918 0.00831 ++ {0.0} {} {} 2.67089 0.06127 0.01249 ++ {0.0} {} {} 120.70486 0.64037 0.13053 ++ {0.0} {} 0.144488736987 0.0290 0 {} 0 0 0 190 {} 8.18289 0.03147 0.05695 ++ {0.0} {} {} 2.40214 0.15475 0.24855 ++ {0.0} {} {} 120.75916 0.53972 1.19177 ++ {0.0} {} 3.60635638237 0.2180 0 {} 0 0 0 191 {} 8.76719 0.02964 0.06157 ++ {0.0} {} {} 2.24985 0.15514 0.24035 ++ {0.0} {} {} 120.64403 0.67540 1.24738 ++ {0.0} {} 4.13573551178 0.1953 0 {} 0 0 0 192 {} 8.18765 0.04662 0.04035 ++ {0.0} {} {} 2.09136 0.14048 0.12659 ++ {0.0} {} {} 120.72462 0.60417 0.51926 ++ {0.0} {} 0.874648749828 0.0457 0 {} 0 0 0 193 {} 8.76542 0.02803 0.00557 ++ {0.0} {} {} 2.02856 0.05280 0.02156 ++ {0.0} {} {} 120.63257 0.67255 0.10009 ++ {0.0} {} 0.0281770955771 0.0282 0 {} 0 0 0 194 {} 8.20489 0.04229 0.01276 ++ {0.0} {} {} 1.93478 0.08208 0.01173 ++ {0.0} {} {} 120.60060 0.74726 0.10678 ++ {0.0} {} 0.0799575001001 0.0281 0 {} 0 0 0 195 {} 8.21090 0.04708 0.06575 ++ {0.0} {} {} 1.61371 0.19157 0.27270 ++ {0.0} {} {} 120.57672 0.61254 1.14880 ++ {0.0} {} 4.80212306976 0.1295 0 {} 0 0 0 196 {} 8.20822 0.04913 0.06589 ++ {0.0} {} {} 0.88457 0.14707 0.21179 ++ {0.0} {} {} 120.57807 0.60388 1.06692 ++ {0.0} {} 3.47941088676 0.1195 0 {} 0 0 0 197 {} 8.27988 0.04624 0.06890 ++ {0.0} {} {} 4.20139 0.12353 0.19328 ++ {0.0} {} {} 119.75848 0.82616 1.58008 ++ {0.0} {} 5.42560148239 0.1524 0 {} 0 0 0 198 {} 8.07407 0.03218 0.02495 ++ {0.0} {} {} 4.14905 0.11472 0.08022 ++ {0.0} {} {} 119.87858 0.77745 0.54403 ++ {0.0} {} 0.80799549818 0.0401 0 {} 0 0 0 199 {} 8.07005 0.02436 0.01891 ++ {0.0} {} {} 2.98355 0.11060 0.08474 ++ {0.0} {} {} 119.87202 0.72600 0.53685 ++ {0.0} {} 0.515757083893 0.0414 0 {} 0 0 0 200 {} 8.27855 0.04609 0.07877 ++ {0.0} {} {} 2.30149 0.15799 0.27212 ++ {0.0} {} {} 119.75974 0.82130 1.74663 ++ {0.0} {} 11.6578903198 0.2602 0 {} 0 0 0 201 {} 8.27399 0.03288 0.03143 ++ {0.0} {} {} 2.02415 0.12235 0.11845 ++ {0.0} {} {} 119.73862 0.52986 0.50510 ++ {0.0} {} 0.560527265072 0.0498 0 {} 0 0 0 202 {} 8.07154 0.02856 0.03324 ++ {0.0} {} {} 1.93916 0.12828 0.14243 ++ {0.0} {} {} 119.87752 0.71597 0.83067 ++ {0.0} {} 1.19976592064 0.0620 0 {} 0 0 0 203 {} 8.07351 0.02835 0.01719 ++ {0.0} {} {} 1.65881 0.08380 0.10055 ++ {0.0} {} {} 119.85963 0.70018 0.27387 ++ {0.0} {} 0.253677874804 0.0324 0 {} 0 0 0 204 {} 8.07395 0.02345 0.01742 ++ {0.0} {} {} 1.47812 0.07794 0.13010 ++ {0.0} {} {} 119.86893 0.67187 0.44937 ++ {0.0} {} 0.368752151728 0.0392 0 {} 0 0 0 205 {} 7.21379 0.03923 0.05073 ++ {0.0} {} {} 4.28174 0.13006 0.16186 ++ {0.0} {} {} 119.50125 0.67695 0.94366 ++ {0.0} {} 1.88631117344 0.0791 0 {} 0 0 0 206 {} 8.38736 0.02785 0.03640 ++ {0.0} {} {} 4.19680 0.10833 0.14254 ++ {0.0} {} {} 119.65380 0.55386 0.77941 ++ {0.0} {} 0.929416358471 0.0880 0 {} 0 0 0 207 {} 7.99827 0.02786 0.03426 ++ {0.0} {} {} 4.04811 0.12478 0.14295 ++ {0.0} {} {} 119.54333 0.72838 0.89494 ++ {0.0} {} 1.23008346558 0.0666 0 {} 0 0 0 208 {} 7.97297 0.03198 0.00752 ++ {0.0} {} {} 3.88135 0.14760 0.03325 ++ {0.0} {} {} 119.43092 0.55992 0.08901 ++ {0.0} {} 0.105079367757 0.0283 0 {} 0 0 0 209 {} 8.38962 0.03394 0.00973 ++ {0.0} {} {} 2.96002 0.06283 0.01485 ++ {0.0} {} {} 119.65630 0.58047 0.13722 ++ {0.0} {} 0.152112931013 0.0296 0 {} 0 0 0 210 {} 7.99750 0.02313 0.02330 ++ {0.0} {} {} 2.54485 0.11433 0.11497 ++ {0.0} {} {} 119.49094 0.65199 0.65688 ++ {0.0} {} 0.674969255924 0.0526 0 {} 0 0 0 211 {} 8.38895 0.03217 0.06038 ++ {0.0} {} {} 2.32401 0.14630 0.23781 ++ {0.0} {} {} 119.65955 0.51640 1.05957 ++ {0.0} {} 3.0675034523 0.1998 0 {} 0 0 0 212 {} 7.99632 0.02451 0.02980 ++ {0.0} {} {} 2.26065 0.14201 0.16570 ++ {0.0} {} {} 119.50681 0.68941 0.85782 ++ {0.0} {} 1.33149588108 0.0684 0 {} 0 0 0 213 {} 7.21521 0.04061 0.05712 ++ {0.0} {} {} 2.23056 0.21654 0.31768 ++ {0.0} {} {} 119.47736 0.60159 0.87761 ++ {0.0} {} 3.12924838066 0.0895 0 {} 0 0 0 214 {} 7.97339 0.02576 0.02632 ++ {0.0} {} {} 1.83480 0.16645 0.17034 ++ {0.0} {} {} 119.42515 0.54536 0.56212 ++ {0.0} {} 0.678158223629 0.0538 0 {} 0 0 0 215 {} 7.97076 0.02190 0.00461 ++ {0.0} {} {} 1.54972 0.14156 0.04146 ++ {0.0} {} {} 119.42806 0.53520 0.11163 ++ {0.0} {} 0.1019776389 0.0291 0 {} 0 0 0 216 {} 8.30175 0.03377 0.01264 ++ {0.0} {} {} 3.86252 0.15223 0.06082 ++ {0.0} {} {} 119.10074 0.64727 0.17256 ++ {0.0} {} 0.228217929602 0.0301 0 {} 0 0 0 217 {} 8.30264 0.02697 0.04841 ++ {0.0} {} {} 1.56016 0.13474 0.20932 ++ {0.0} {} {} 119.12465 0.66370 1.21144 ++ {0.0} {} 3.11891293526 0.1653 0 {} 0 0 0 218 {} 8.10416 0.02163 0.00602 ++ {0.0} {} {} 4.06769 0.14165 0.04182 ++ {0.0} {} {} 118.81420 0.62858 0.16250 ++ {0.0} {} 0.114141337574 0.0300 0 {} 0 0 0 219 {} 8.10873 0.02634 0.01944 ++ {0.0} {} {} 2.96971 0.12043 0.08806 ++ {0.0} {} {} 118.75386 0.73884 0.49058 ++ {0.0} {} 0.52439892292 0.0390 0 {} 0 0 0 220 {} 8.10473 0.03336 0.03169 ++ {0.0} {} {} 1.89657 0.12354 0.11854 ++ {0.0} {} {} 118.77586 0.67346 0.63543 ++ {0.0} {} 0.913483381271 0.0494 0 {} 0 0 0 221 {} 8.10805 0.02742 0.00115 ++ {0.0} {} {} 1.67243 0.13749 0.00699 ++ {0.0} {} {} 118.80817 0.60046 0.02320 ++ {0.0} {} 0.0265940856189 0.0266 0 {} 0 0 0 222 {} 7.86580 0.02164 0.01419 ++ {0.0} {} {} 0.93762 0.15916 0.11207 ++ {0.0} {} {} 118.64069 0.51381 0.31559 ++ {0.0} {} 0.336112380028 0.0376 0 {} 0 0 0 223 {} 7.78036 0.02197 0.01343 ++ {0.0} {} {} 4.55656 0.11150 0.06431 ++ {0.0} {} {} 118.41158 0.74259 0.36104 ++ {0.0} {} 0.286119639874 0.0345 0 {} 0 0 0 224 {} 7.77837 0.03352 0.02614 ++ {0.0} {} {} 3.59452 0.16305 0.12677 ++ {0.0} {} {} 118.41175 0.73028 0.54199 ++ {0.0} {} 0.897606015205 0.0414 0 {} 0 0 0 225 {} 8.35598 0.02550 0.02457 ++ {0.0} {} {} 3.50824 0.11916 0.11495 ++ {0.0} {} {} 118.44048 0.65212 0.61889 ++ {0.0} {} 0.670763015747 0.0496 0 {} 0 0 0 226 {} 8.36018 0.03120 0.02583 ++ {0.0} {} {} 3.24531 0.11427 0.09567 ++ {0.0} {} {} 118.47730 0.55751 0.44932 ++ {0.0} {} 0.493149667978 0.0437 0 {} 0 0 0 227 {} 7.77478 0.02858 0.02420 ++ {0.0} {} {} 3.05293 0.11879 0.09757 ++ {0.0} {} {} 118.40732 0.66224 0.53168 ++ {0.0} {} 0.622154057026 0.0436 0 {} 0 0 0 228 {} 8.08769 0.02710 0.00615 ++ {0.0} {} {} 1.40318 0.14314 0.02973 ++ {0.0} {} {} 117.68984 0.65495 0.10798 ++ {0.0} {} 0.102723307908 0.0284 0 {} 0 0 0 229 {} 8.48850 0.03149 0.03835 ++ {0.0} {} {} 4.75398 0.11489 0.13112 ++ {0.0} {} {} 117.42959 0.54392 0.65574 ++ {0.0} {} 0.75001758337 0.0657 0 {} 0 0 0 230 {} 8.48975 0.02678 0.02714 ++ {0.0} {} {} 3.20167 0.13508 0.13688 ++ {0.0} {} {} 117.41453 0.51417 0.52203 ++ {0.0} {} 0.613758385181 0.0530 0 {} 0 0 0 231 {} 8.48917 0.02652 0.02817 ++ {0.0} {} {} 2.78484 0.13114 0.13916 ++ {0.0} {} {} 117.44336 0.52792 0.56669 ++ {0.0} {} 0.688449978828 0.0563 0 {} 0 0 0 232 {} 8.82151 0.03423 0.04035 ++ {0.0} {} {} 3.19606 0.14721 0.17213 ++ {0.0} {} {} 116.73539 0.48621 0.59611 ++ {0.0} {} 1.1037812233 0.0674 0 {} 0 0 0 233 {} 8.25473 0.02656 0.04328 ++ {0.0} {} {} 3.20538 0.18591 0.28838 ++ {0.0} {} {} 116.79459 0.54396 0.96383 ++ {0.0} {} 2.37392926216 0.1337 0 {} 0 0 0 234 {} 8.02128 0.03685 0.04894 ++ {0.0} {} {} 2.97274 0.14323 0.19246 ++ {0.0} {} {} 116.38862 0.49228 0.68413 ++ {0.0} {} 1.52055907249 0.0855 0 {} 0 0 0 235 {} 8.82688 0.02955 0.02292 ++ {0.0} {} {} 1.78570 0.17741 0.13629 ++ {0.0} {} {} 116.65782 0.56685 0.39396 ++ {0.0} {} 0.64108556509 0.0400 0 {} 0 0 0 236 {} 7.76043 0.02706 0.03527 ++ {0.0} {} {} 3.95220 0.13110 0.17225 ++ {0.0} {} {} 116.22818 0.60604 0.81786 ++ {0.0} {} 1.21509099007 0.0802 0 {} 0 0 0 237 {} 7.47068 0.01749 0.01006 ++ {0.0} {} {} 3.38962 0.07310 0.11860 ++ {0.0} {} {} 116.02345 0.56073 0.32086 ++ {0.0} {} 0.230528905988 0.0365 0 {} 0 0 0 238 {} 7.75985 0.03124 0.05341 ++ {0.0} {} {} 2.53019 0.15640 0.24088 ++ {0.0} {} {} 116.21561 0.57448 1.13320 ++ {0.0} {} 2.61490321159 0.1654 0 {} 0 0 0 239 {} 7.46561 0.02151 0.01640 ++ {0.0} {} {} 3.19174 0.07337 0.12508 ++ {0.0} {} {} 115.96049 0.48510 0.32110 ++ {0.0} {} 0.272798925638 0.0390 0 {} 0 0 0 240 {} 8.65784 0.02942 0.00515 ++ {0.0} {} {} 4.75605 0.12614 0.02730 ++ {0.0} {} {} 110.00122 0.86442 0.13782 ++ {0.0} {} 0.107760816813 0.0283 0 {} 0 0 0 241 {} 7.40462 0.02097 0.00669 ++ {0.0} {} {} 3.97012 0.14563 0.05490 ++ {0.0} {} {} 110.20975 0.64290 0.17542 ++ {0.0} {} 0.144174739718 0.0302 0 {} 0 0 0 242 {} 8.32323 0.02858 0.00139 ++ {0.0} {} {} 1.93516 0.12665 0.00542 ++ {0.0} {} {} 109.97188 0.51358 0.01885 ++ {0.0} {} 0.0265680812299 0.0266 0 {} 0 0 0 243 {} 7.39653 0.03160 0.02714 ++ {0.0} {} {} 1.93917 0.14823 0.12403 ++ {0.0} {} {} 110.21408 0.57201 0.44076 ++ {0.0} {} 0.617528736591 0.0424 0 {} 0 0 0 244 {} 7.40425 0.02481 0.01004 ++ {0.0} {} {} 1.65597 0.13156 0.04929 ++ {0.0} {} {} 110.17205 0.69342 0.22107 ++ {0.0} {} 0.164107277989 0.0310 0 {} 0 0 0 245 {} 6.81579 0.03683 0.05261 ++ {0.0} {} {} 4.78374 0.10859 0.02740 ++ {0.0} {} {} 109.61890 0.77477 0.19055 ++ {0.0} {} 0.510535895824 0.0297 0 {} 0 0 0 246 {} 8.71739 0.01753 0.01503 ++ {0.0} {} {} 4.75643 0.11608 0.04237 ++ {0.0} {} {} 109.88470 1.01147 0.31337 ++ {0.0} {} 0.375758558512 0.0304 0 {} 0 0 0 247 {} 8.52242 0.03211 0.01655 ++ {0.0} {} {} 4.75490 0.11416 0.00819 ++ {0.0} {} {} 109.76365 0.96835 0.05929 ++ {0.0} {} 0.0919524431229 0.0268 0 {} 0 0 0 248 {} 8.03329 0.01976 0.01641 ++ {0.0} {} {} 4.75950 0.11556 0.03656 ++ {0.0} {} {} 109.80688 1.11373 0.39734 ++ {0.0} {} 0.259085208178 0.0303 0 {} 0 0 0 249 {} 8.00994 0.02555 0.00983 ++ {0.0} {} {} 4.75879 0.10312 0.04250 ++ {0.0} {} {} 109.79771 1.08449 0.52825 ++ {0.0} {} 0.272537529469 0.0320 0 {} 0 0 0 250 {} 7.11952 0.01743 0.00529 ++ {0.0} {} {} 4.77373 0.10349 0.00522 ++ {0.0} {} {} 109.74562 1.10313 0.06854 ++ {0.0} {} 0.100357793272 0.0267 0 {} 0 0 0 251 {} 6.96665 0.02630 0.03758 ++ {0.0} {} {} 4.76888 0.11018 0.03604 ++ {0.0} {} {} 109.82341 1.08639 0.43550 ++ {0.0} {} 0.439361453056 0.0312 0 {} 0 0 0 252 {} 6.94252 0.02391 0.03416 ++ {0.0} {} {} 4.76662 0.10202 0.02974 ++ {0.0} {} {} 109.82996 0.99242 0.28752 ++ {0.0} {} 0.395046472549 0.0304 0 {} 0 0 0 253 {} 6.91817 0.02630 0.03758 ++ {0.0} {} {} 4.76807 0.10438 0.03773 ++ {0.0} {} {} 109.85305 1.05053 0.41992 ++ {0.0} {} 0.448570400476 0.0316 0 {} 0 0 0 254 {} 6.69498 0.02630 0.03758 ++ {0.0} {} {} 4.76889 0.10493 0.03580 ++ {0.0} {} {} 109.79250 1.12850 0.52093 ++ {0.0} {} 0.565524101257 0.0313 0 {} 0 0 0 255 {} 8.32008 0.02732 0.00600 ++ {0.0} {} {} 1.62831 0.14641 0.03962 ++ {0.0} {} {} 109.88844 0.55313 0.09847 ++ {0.0} {} 0.097540050745 0.0286 0 {} 0 0 0 256 {} 8.62103 0.04854 0.01201 ++ {0.0} {} {} 4.78440 0.12527 0.03677 ++ {0.0} {} {} 109.51355 0.85136 0.23423 ++ {0.0} {} 0.299004644156 0.0301 0 {} 0 0 0 257 {} 8.07726 0.01533 0.01053 ++ {0.0} {} {} 4.79143 0.10455 0.04204 ++ {0.0} {} {} 109.52100 0.67399 0.22611 ++ {0.0} {} 0.158151045442 0.0313 0 {} 0 0 0 258 {} 7.09381 0.03348 0.04783 ++ {0.0} {} {} 4.78969 0.11459 0.01045 ++ {0.0} {} {} 109.33129 1.23857 0.14540 ++ {0.0} {} 0.164244815707 0.0271 0 {} 0 0 0 259 {} 7.05148 0.03348 0.04783 ++ {0.0} {} {} 4.79026 0.12336 0.05372 ++ {0.0} {} {} 109.35772 1.13023 0.45515 ++ {0.0} {} 0.65348303318 0.0316 0 {} 0 0 0 260 {} 6.89286 0.02630 0.03758 ++ {0.0} {} {} 4.78653 0.12763 0.05751 ++ {0.0} {} {} 109.29636 1.08104 0.47437 ++ {0.0} {} 0.580194652081 0.0324 0 {} 0 0 0 261 {} 6.85782 0.03683 0.05261 ++ {0.0} {} {} 4.78703 0.11336 0.02388 ++ {0.0} {} {} 109.50896 1.05127 0.28011 ++ {0.0} {} 0.349393159151 0.0288 0 {} 0 0 0 262 {} 6.78557 0.02630 0.03758 ++ {0.0} {} {} 4.79418 0.10892 0.06126 ++ {0.0} {} {} 109.35001 1.26917 0.84536 ++ {0.0} {} 0.776351571083 0.0339 0 {} 0 0 0 263 {} 6.75051 0.03348 0.04783 ++ {0.0} {} {} 4.79676 0.10881 0.05587 ++ {0.0} {} {} 109.29819 1.27953 0.74394 ++ {0.0} {} 1.06522548199 0.0332 0 {} 0 0 0 264 {} 6.64436 0.02630 0.03758 ++ {0.0} {} {} 4.79536 0.11600 0.07232 ++ {0.0} {} {} 109.36963 1.23596 0.79647 ++ {0.0} {} 0.931573450565 0.0345 0 {} 0 0 0 265 {} 6.59929 0.02630 0.03758 ++ {0.0} {} {} 4.79538 0.11663 0.03583 ++ {0.0} {} {} 109.35451 1.46565 0.44011 ++ {0.0} {} 0.256004542112 0.0296 0 {} 0 0 0 266 {} 6.53077 0.03683 0.05261 ++ {0.0} {} {} 4.79429 0.11844 0.08559 ++ {0.0} {} {} 109.23645 1.09147 0.64842 ++ {0.0} {} 0.998644590378 0.0373 0 {} 0 0 0 267 {} 6.49633 0.02391 0.03416 ++ {0.0} {} {} 4.79755 0.10921 0.02327 ++ {0.0} {} {} 109.27855 1.32000 0.30306 ++ {0.0} {} 0.240609183908 0.0287 0 {} 0 0 0 268 {} 6.44498 0.02456 0.01180 ++ {0.0} {} {} 4.79004 0.11787 0.06349 ++ {0.0} {} {} 109.44667 0.96615 0.45280 ++ {0.0} {} 0.303505152464 0.0336 0 {} 0 0 0 269 {} 6.38803 0.02452 0.02752 ++ {0.0} {} {} 4.80447 0.10379 0.05096 ++ {0.0} {} {} 109.26184 1.02336 0.45503 ++ {0.0} {} 0.495590150356 0.0338 0 {} 0 0 0 270 {} 6.28920 0.01820 0.01708 ++ {0.0} {} {} 4.79613 0.11078 0.05474 ++ {0.0} {} {} 109.42286 1.20957 0.63703 ++ {0.0} {} 0.562205195427 0.0326 0 {} 0 0 0 271 {} 6.07274 0.01768 0.00005 ++ {0.0} {} {} 4.79709 0.11364 0.00039 ++ {0.0} {} {} 109.25018 0.83500 0.00239 ++ {0.0} {} 0.0261177383363 0.0261 0 {} 0 0 0 272 {} 6.72199 0.03683 0.05261 ++ {0.0} {} {} 4.81724 0.08878 0.02422 ++ {0.0} {} {} 108.92941 1.02599 0.27835 ++ {0.0} {} 0.575193941593 0.0302 0 {} 0 0 0 273 {} 6.23836 0.01230 0.01258 ++ {0.0} {} {} 4.82554 0.10609 0.04351 ++ {0.0} {} {} 108.97520 1.27059 0.69735 ++ {0.0} {} 0.343154340982 0.0324 0 {} 0 0 0 274 {} 6.17258 0.01290 0.00155 ++ {0.0} {} {} 4.82903 0.11949 0.00475 ++ {0.0} {} {} 108.95281 1.21187 0.04856 ++ {0.0} {} 0.0527373291552 0.0265 0 {} 0 0 0 275 {} 8.23735 0.04835 0.02449 ++ {0.0} {} {} 4.80100 0.10853 0.06491 ++ {0.0} {} {} 109.17265 0.58660 0.32414 ++ {0.0} {} 0.456480354071 0.0360 0 {} 0 0 0 276 {} 7.02380 0.02630 0.03758 ++ {0.0} {} {} 4.80888 0.06755 0.02360 ++ {0.0} {} {} 109.13602 0.61611 0.21529 ++ {0.0} {} 0.290054559708 0.0316 0 {} 0 0 0 277 {} 6.62831 0.05310 0.02718 ++ {0.0} {} {} 4.80853 0.08433 0.04825 ++ {0.0} {} {} 109.20096 0.89810 0.53914 ++ {0.0} {} 0.578350424767 0.0365 0 {} 0 0 0 278 {} 6.34581 0.04735 0.06764 ++ {0.0} {} {} 4.80769 0.07482 0.04105 ++ {0.0} {} {} 109.17766 0.67837 0.37213 ++ {0.0} {} 0.535442590714 0.0359 0 {} 0 0 0 279 {} 8.29235 0.03306 0.02250 ++ {0.0} {} {} 1.72168 0.18459 0.11275 ++ {0.0} {} {} 109.10661 0.59641 0.27631 ++ {0.0} {} 0.56320554018 0.0339 0 {} 0 0 0 280 {} 8.29183 0.02625 0.01507 ++ {0.0} {} {} 1.40944 0.10006 0.06409 ++ {0.0} {} {} 109.06609 0.69079 0.42738 ++ {0.0} {} 0.270122885704 0.0378 0 {} 0 0 0 281 {} 8.11828 0.02070 0.03916 ++ {0.0} {} {} 4.83389 0.09977 0.09475 ++ {0.0} {} {} 108.70490 0.91682 0.88103 ++ {0.0} {} 0.795210063457 0.0473 0 {} 0 0 0 282 {} 7.97840 0.03259 0.01311 ++ {0.0} {} {} 4.66130 0.05498 0.01051 ++ {0.0} {} {} 108.83163 0.85533 0.16843 ++ {0.0} {} 0.159968316555 0.0288 0 {} 0 0 0 283 {} 10.99591 0.00260 0.00613 ++ {0.0} {} {} 4.75400 0.12117 0.12725 ++ {0.0} {} {} 107.93360 0.67402 0.72268 ++ {0.0} {} 0.312349617481 0.0562 0 {} 0 0 0 284 {} 10.96750 0.03683 0.05261 ++ {0.0} {} {} 4.75983 0.12071 0.12806 ++ {0.0} {} {} 107.95173 0.64252 0.69501 ++ {0.0} {} 1.28382229805 0.0568 0 {} 0 0 0 285 {} 10.93218 0.03683 0.05261 ++ {0.0} {} {} 4.75935 0.12138 0.12525 ++ {0.0} {} {} 107.94509 0.69905 0.73071 ++ {0.0} {} 1.4515748024 0.0546 0 {} 0 0 0 286 {} 10.88921 0.03683 0.05261 ++ {0.0} {} {} 4.76038 0.11531 0.11486 ++ {0.0} {} {} 107.93261 0.69028 0.68674 ++ {0.0} {} 1.34371101856 0.0519 0 {} 0 0 0 287 {} 10.86123 0.02630 0.03758 ++ {0.0} {} {} 4.75896 0.12331 0.12346 ++ {0.0} {} {} 107.88462 0.71483 0.71571 ++ {0.0} {} 1.05007612705 0.0523 0 {} 0 0 0 288 {} 10.78993 0.05261 0.07515 ++ {0.0} {} {} 4.75741 0.11595 0.11236 ++ {0.0} {} {} 107.90925 0.73943 0.70133 ++ {0.0} {} 1.73089754581 0.0499 0 {} 0 0 0 289 {} 10.72763 0.06839 0.09770 ++ {0.0} {} {} 4.76218 0.11578 0.09774 ++ {0.0} {} {} 107.89104 0.70686 0.57062 ++ {0.0} {} 1.78933751583 0.0437 0 {} 0 0 0 290 {} 10.64930 0.05261 0.07515 ++ {0.0} {} {} 4.75832 0.11806 0.07707 ++ {0.0} {} {} 107.86683 0.74800 0.40198 ++ {0.0} {} 0.998742759228 0.0357 0 {} 0 0 0 291 {} 10.60261 0.02630 0.03758 ++ {0.0} {} {} 4.75668 0.11268 0.05863 ++ {0.0} {} {} 107.93899 0.72591 0.29908 ++ {0.0} {} 0.52231991291 0.0328 0 {} 0 0 0 292 {} 10.56828 0.01528 0.02041 ++ {0.0} {} {} 4.75221 0.12122 0.08292 ++ {0.0} {} {} 107.88818 0.78216 0.44954 ++ {0.0} {} 0.412079334259 0.0361 0 {} 0 0 0 293 {} 7.87529 0.03683 0.05261 ++ {0.0} {} {} 4.82206 0.14478 0.15371 ++ {0.0} {} {} 107.45433 0.26384 0.27892 ++ {0.0} {} 1.16958034039 0.0553 0 {} 0 0 0 294 {} 7.91732 0.11074 0.12108 ++ {0.0} {} {} 4.80836 0.09905 0.11673 ++ {0.0} {} {} 107.42068 0.23744 0.29581 ++ {0.0} {} 2.33211874962 0.0692 0 {} 0 0 0 295 {} 8.11575 0.02630 0.03758 ++ {0.0} {} {} 4.66756 0.06655 0.06520 ++ {0.0} {} {} 107.48369 0.30434 0.29817 ++ {0.0} {} 0.409722208977 0.0511 0 {} 0 0 0 296 {} 6.25476 0.02630 0.03758 ++ {0.0} {} {} 4.66909 0.07057 0.03268 ++ {0.0} {} {} 107.46481 0.35628 0.16501 ++ {0.0} {} 0.208927959204 0.0339 0 {} 0 0 0 297 {} 6.23721 0.01578 0.02255 ++ {0.0} {} {} 4.66867 0.07239 0.03059 ++ {0.0} {} {} 107.48545 0.38434 0.16239 ++ {0.0} {} 0.117415748537 0.0331 0 {} 0 0 0 298 {} 6.17836 0.01578 0.02255 ++ {0.0} {} {} 4.66520 0.05923 0.01258 ++ {0.0} {} {} 107.49553 0.41474 0.08807 ++ {0.0} {} 0.0823028311133 0.0292 0 {} 0 0 0 299 {} 6.14117 0.01578 0.02255 ++ {0.0} {} {} 4.66986 0.08353 0.01994 ++ {0.0} {} {} 107.50441 0.43244 0.10323 ++ {0.0} {} 0.0843859091401 0.0296 0 {} 0 0 0 300 {} 6.05873 0.02391 0.03416 ++ {0.0} {} {} 4.67186 0.08769 0.00860 ++ {0.0} {} {} 107.53102 0.36692 0.03501 ++ {0.0} {} 0.106522470713 0.0274 0 {} 0 0 0 301 {} 6.03754 0.03159 0.00816 ++ {0.0} {} {} 4.66987 0.08145 0.00524 ++ {0.0} {} {} 107.48690 0.42211 0.02718 ++ {0.0} {} 0.0522983893752 0.0269 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 3002.602 Hz . . . 4.775 . . 31015 1 2 . . H 1 H . 'not observed' 5996.103 Hz . . . 4.775 . . 31015 1 3 . . N 15 HN . 'not observed' 1458.257 Hz . . . 119.150 . . 31015 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 31015 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aliphatic' _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 ; Accessed via the Ponderosa Web client Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 N15 PV31_best_trosy_hnco_S_031821.nv 3006.69824219 3015.16088867 1458.07104492 599.559020996 150.783996582 60.7599983215 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 7.98626 0.03453 0.08097 ++ {0.0} {} {} 174.76009 0.25553 0.61412 ++ {0.0} {} {} 128.12927 0.68221 1.43713 ++ {0.0} {} 16.1016139984 1.7443 0 {} 0 0 0 1 {} 7.95885 0.03114 0.04319 ++ {0.0} {} {} 174.12456 0.28788 0.43897 ++ {0.0} {} {} 128.09412 0.62505 1.01298 ++ {0.0} {} 0.787446081638 0.0807 0 {} 0 0 0 2 {} 7.98339 0.02527 0.00606 ++ {0.0} {} {} 172.87199 0.28496 0.06838 ++ {0.0} {} {} 128.03781 0.58153 0.13954 ++ {0.0} {} 0.0236745998263 0.0237 0 {} 0 0 0 3 {} 7.96069 0.04242 0.07912 ++ {0.0} {} {} 175.55661 0.24498 0.56988 ++ {0.0} {} {} 127.75710 0.72469 1.42669 ++ {0.0} {} 3.76884388924 0.2579 0 {} 0 0 0 4 {} 7.64280 0.03780 0.03713 ++ {0.0} {} {} 175.05618 0.31653 0.30850 ++ {0.0} {} {} 127.23907 0.49063 0.47759 ++ {0.0} {} 0.387438714504 0.0406 0 {} 0 0 0 5 {} 8.28552 0.03918 0.08044 ++ {0.0} {} {} 176.73102 0.23603 0.57377 ++ {0.0} {} {} 126.59133 0.57706 1.29325 ++ {0.0} {} 3.17496562004 0.2643 0 {} 0 0 0 6 {} 8.16339 0.03471 0.07962 ++ {0.0} {} {} 176.99808 0.22071 0.64230 ++ {0.0} {} {} 125.96415 0.57434 1.38274 ++ {0.0} {} 6.74157762527 0.5778 0 {} 0 0 0 7 {} 8.36569 0.04115 0.06116 ++ {0.0} {} {} 176.11295 0.31893 0.50986 ++ {0.0} {} {} 125.17975 0.75176 1.23875 ++ {0.0} {} 1.42982268333 0.0772 0 {} 0 0 0 8 {} 8.29312 0.01971 0.01144 ++ {0.0} {} {} 175.04105 0.29991 0.17417 ++ {0.0} {} {} 125.19354 0.54437 0.31612 ++ {0.0} {} 0.137183949351 0.0294 0 {} 0 0 0 9 {} 8.24627 0.04358 0.08474 ++ {0.0} {} {} 174.02132 0.22010 0.43641 ++ {0.0} {} {} 125.20787 0.59327 1.15893 ++ {0.0} {} 2.13054299355 0.1354 0 {} 0 0 0 10 {} 8.29090 0.03292 0.04713 ++ {0.0} {} {} 175.66113 0.29249 0.43577 ++ {0.0} {} {} 124.60322 0.50211 0.70109 ++ {0.0} {} 0.769784271717 0.0690 0 {} 0 0 0 11 {} 8.44185 0.03103 0.05042 ++ {0.0} {} {} 175.81137 0.27841 0.41616 ++ {0.0} {} {} 124.53053 0.53336 0.75438 ++ {0.0} {} 0.879211723804 0.0712 0 {} 0 0 0 12 {} 8.15899 0.04271 0.06510 ++ {0.0} {} {} 174.75566 0.27512 0.45105 ++ {0.0} {} {} 124.33795 0.60858 1.00058 ++ {0.0} {} 1.28118550777 0.0847 0 {} 0 0 0 13 {} 8.35612 0.03887 0.04171 ++ {0.0} {} {} 176.29521 0.35373 0.38248 ++ {0.0} {} {} 124.10347 0.55603 0.60874 ++ {0.0} {} 0.521797001362 0.0460 0 {} 0 0 0 14 {} 7.67035 0.04004 0.10398 ++ {0.0} {} {} 178.71857 0.21270 0.60233 ++ {0.0} {} {} 123.71364 0.57339 1.38904 ++ {0.0} {} 7.71207952499 0.5562 0 {} 0 0 0 15 {} 8.10087 0.03465 0.10455 ++ {0.0} {} {} 176.16753 0.25496 0.60520 ++ {0.0} {} {} 123.67068 0.67967 1.45608 ++ {0.0} {} 15.8773164749 1.0431 0 {} 0 0 0 16 {} 7.95936 0.04320 0.05583 ++ {0.0} {} {} 175.71260 0.27033 0.39880 ++ {0.0} {} {} 123.61351 0.67483 0.97251 ++ {0.0} {} 0.885029435158 0.0664 0 {} 0 0 0 17 {} 8.02559 0.04374 0.02308 ++ {0.0} {} {} 172.98782 0.22514 0.08352 ++ {0.0} {} {} 123.61465 0.60872 0.22582 ++ {0.0} {} 0.0666561201215 0.0256 0 {} 0 0 0 18 {} 8.30114 0.03780 0.07982 ++ {0.0} {} {} 175.68440 0.32890 0.75630 ++ {0.0} {} {} 123.29887 0.69743 1.40549 ++ {0.0} {} 4.98604488373 0.3039 0 {} 0 0 0 19 {} 7.98815 0.04596 0.15041 ++ {0.0} {} {} 176.79425 0.27230 0.78747 ++ {0.0} {} {} 122.90291 0.76655 1.58929 ++ {0.0} {} 27.9561672211 1.1128 0 {} 0 0 0 20 {} 8.48645 0.03578 0.10837 ++ {0.0} {} {} 176.45952 0.30073 0.60298 ++ {0.0} {} {} 122.73461 0.49217 1.36342 ++ {0.0} {} 9.26108455658 0.5400 0 {} 0 0 0 21 {} 7.85075 0.03618 0.08290 ++ {0.0} {} {} 179.39758 0.25352 0.59862 ++ {0.0} {} {} 122.37759 0.48812 1.32045 ++ {0.0} {} 6.46902084351 0.5372 0 {} 0 0 0 22 {} 6.94271 0.04859 0.11478 ++ {0.0} {} {} 176.47165 0.27436 0.58743 ++ {0.0} {} {} 122.44578 0.56004 1.37008 ++ {0.0} {} 5.36007261276 0.3519 0 {} 0 0 0 23 {} 8.22647 0.04275 0.08464 ++ {0.0} {} {} 175.55327 0.30054 0.59322 ++ {0.0} {} {} 122.42286 0.55221 1.13005 ++ {0.0} {} 3.58392882347 0.1369 0 {} 0 0 0 24 {} 8.04853 0.03305 0.05551 ++ {0.0} {} {} 175.48598 0.23187 0.38325 ++ {0.0} {} {} 122.45457 0.57224 0.96061 ++ {0.0} {} 1.16177713871 0.0927 0 {} 0 0 0 25 {} 8.56343 0.03119 0.07881 ++ {0.0} {} {} 180.11714 0.22235 0.61698 ++ {0.0} {} {} 122.08124 0.57028 1.37081 ++ {0.0} {} 5.4129152298 0.4328 0 {} 0 0 0 26 {} 8.17396 0.02993 0.08895 ++ {0.0} {} {} 179.14047 0.25053 0.59896 ++ {0.0} {} {} 122.05977 0.54265 1.39840 ++ {0.0} {} 10.4330921173 0.5907 0 {} 0 0 0 27 {} 7.90347 0.03849 0.08906 ++ {0.0} {} {} 177.43301 0.33496 0.76265 ++ {0.0} {} {} 122.12646 0.66293 1.38081 ++ {0.0} {} 6.37791776657 0.4913 0 {} 0 0 0 28 {} 8.59222 0.04679 0.10789 ++ {0.0} {} {} 176.89557 0.26234 0.55313 ++ {0.0} {} {} 122.15486 0.66320 1.25788 ++ {0.0} {} 3.20744276047 0.1826 0 {} 0 0 0 29 {} 8.21809 0.04537 0.15240 ++ {0.0} {} {} 176.47644 0.32379 1.03630 ++ {0.0} {} {} 122.09533 0.63789 1.57867 ++ {0.0} {} 41.1456298828 1.0811 0 {} 0 0 0 30 {} 8.26135 0.03688 0.08087 ++ {0.0} {} {} 179.03412 0.21037 0.54851 ++ {0.0} {} {} 121.76787 0.68280 1.37001 ++ {0.0} {} 4.79402065277 0.3880 0 {} 0 0 0 31 {} 8.08164 0.03858 0.13489 ++ {0.0} {} {} 177.36644 0.31787 0.67804 ++ {0.0} {} {} 121.75286 0.67738 1.42364 ++ {0.0} {} 24.7781658173 0.8711 0 {} 0 0 0 32 {} 8.42163 0.03792 0.10826 ++ {0.0} {} {} 177.18181 0.22634 0.61029 ++ {0.0} {} {} 121.81708 0.69512 1.44902 ++ {0.0} {} 8.46864414215 0.5634 0 {} 0 0 0 33 {} 8.24190 0.04517 0.23491 ++ {0.0} {} {} 177.05106 0.26164 0.64384 ++ {0.0} {} {} 121.62842 0.49846 1.43917 ++ {0.0} {} 32.8987350464 0.8580 0 {} 0 0 0 34 {} 8.28115 0.05261 0.07515 ++ {0.0} {} {} 176.90993 0.36881 0.98456 ++ {0.0} {} {} 121.80415 0.67333 1.43857 ++ {0.0} {} 24.2550468445 0.6426 0 {} 0 0 0 35 {} 7.91520 0.03472 0.08950 ++ {0.0} {} {} 176.82101 0.23388 0.61842 ++ {0.0} {} {} 121.83249 0.59825 1.45703 ++ {0.0} {} 8.26467990875 0.4471 0 {} 0 0 0 36 {} 8.14802 0.04305 0.07861 ++ {0.0} {} {} 175.76106 0.29640 0.66242 ++ {0.0} {} {} 121.70630 0.62587 1.26540 ++ {0.0} {} 4.32594203949 0.1429 0 {} 0 0 0 37 {} 7.88881 0.04028 0.06597 ++ {0.0} {} {} 175.72919 0.22247 0.42854 ++ {0.0} {} {} 121.87280 0.56887 1.11384 ++ {0.0} {} 1.77108454704 0.1224 0 {} 0 0 0 38 {} 8.69660 0.03769 0.10602 ++ {0.0} {} {} 179.45222 0.26016 0.65062 ++ {0.0} {} {} 121.42886 0.64561 1.40246 ++ {0.0} {} 7.7739276886 0.6931 0 {} 0 0 0 39 {} 8.11161 0.03210 0.08646 ++ {0.0} {} {} 179.22453 0.23441 0.64689 ++ {0.0} {} {} 121.54992 0.48629 1.36357 ++ {0.0} {} 11.0609674454 0.7920 0 {} 0 0 0 40 {} 8.13841 0.04497 0.10522 ++ {0.0} {} {} 177.58504 0.25148 0.67631 ++ {0.0} {} {} 121.35340 0.64176 1.46536 ++ {0.0} {} 22.8010482788 0.8790 0 {} 0 0 0 41 {} 8.03840 0.03719 0.20949 ++ {0.0} {} {} 176.91142 0.31510 0.70251 ++ {0.0} {} {} 121.44596 0.62273 1.42599 ++ {0.0} {} 16.9163837433 0.6275 0 {} 0 0 0 42 {} 8.06233 0.03284 0.10865 ++ {0.0} {} {} 174.70634 0.26331 0.63231 ++ {0.0} {} {} 121.45959 0.58230 1.35676 ++ {0.0} {} 6.1636223793 0.3920 0 {} 0 0 0 43 {} 8.19824 0.05421 0.11283 ++ {0.0} {} {} 174.29677 0.30312 0.50251 ++ {0.0} {} {} 121.55635 0.49906 0.74208 ++ {0.0} {} 1.95642828941 0.0812 0 {} 0 0 0 44 {} 8.00074 0.03612 0.08233 ++ {0.0} {} {} 178.07925 0.28301 0.86089 ++ {0.0} {} {} 120.65177 0.67082 1.43694 ++ {0.0} {} 7.76388025284 0.4892 0 {} 0 0 0 45 {} 8.39397 0.04289 0.08843 ++ {0.0} {} {} 177.24657 0.32253 0.66995 ++ {0.0} {} {} 120.68932 0.60638 1.39341 ++ {0.0} {} 5.46039676666 0.3061 0 {} 0 0 0 46 {} 8.20412 0.03919 0.11431 ++ {0.0} {} {} 177.23224 0.33016 0.67886 ++ {0.0} {} {} 120.52837 0.77988 1.91569 ++ {0.0} {} 24.0326957703 0.8072 0 {} 0 0 0 47 {} 8.40520 0.03879 0.08257 ++ {0.0} {} {} 176.68471 0.22574 0.57170 ++ {0.0} {} {} 120.60798 0.64046 1.31606 ++ {0.0} {} 3.3595123291 0.2008 0 {} 0 0 0 48 {} 8.21832 0.03684 0.06590 ++ {0.0} {} {} 176.48787 0.23493 0.54059 ++ {0.0} {} {} 120.60712 0.73050 1.47175 ++ {0.0} {} 4.37804079056 0.2034 0 {} 0 0 0 49 {} 7.84515 0.04084 0.07463 ++ {0.0} {} {} 176.35117 0.23691 0.45140 ++ {0.0} {} {} 120.68519 0.66704 1.20325 ++ {0.0} {} 1.57196700573 0.1079 0 {} 0 0 0 50 {} 7.90368 0.03737 0.08832 ++ {0.0} {} {} 179.58826 0.30652 0.60977 ++ {0.0} {} {} 120.17721 0.52470 1.37287 ++ {0.0} {} 6.22578001022 0.5734 0 {} 0 0 0 51 {} 8.32179 0.03226 0.12428 ++ {0.0} {} {} 179.00809 0.28637 0.68223 ++ {0.0} {} {} 120.35024 0.56245 1.46943 ++ {0.0} {} 16.5635623932 0.9466 0 {} 0 0 0 52 {} 7.92605 0.02923 0.09961 ++ {0.0} {} {} 178.44650 0.23594 0.61031 ++ {0.0} {} {} 120.30756 0.63648 1.37915 ++ {0.0} {} 6.59217691422 0.4907 0 {} 0 0 0 53 {} 7.14206 0.04050 0.10309 ++ {0.0} {} {} 175.81712 0.27676 0.59766 ++ {0.0} {} {} 120.26779 0.67057 1.38440 ++ {0.0} {} 7.05049848557 0.5285 0 {} 0 0 0 54 {} 8.23077 0.03475 0.07698 ++ {0.0} {} {} 180.08214 0.25068 0.64163 ++ {0.0} {} {} 119.89681 0.67221 1.39161 ++ {0.0} {} 5.24319696426 0.5386 0 {} 0 0 0 55 {} 7.79737 0.03385 0.08107 ++ {0.0} {} {} 178.31372 0.27603 0.59172 ++ {0.0} {} {} 119.40932 0.52171 1.35937 ++ {0.0} {} 4.70164251328 0.3915 0 {} 0 0 0 56 {} 8.03864 0.03620 0.08693 ++ {0.0} {} {} 178.01326 0.29823 0.58949 ++ {0.0} {} {} 119.54080 0.66952 1.36725 ++ {0.0} {} 5.86264324188 0.4467 0 {} 0 0 0 57 {} 8.28686 0.03598 0.08292 ++ {0.0} {} {} 177.35881 0.23896 0.59556 ++ {0.0} {} {} 119.24043 0.54068 1.35649 ++ {0.0} {} 4.24778795242 0.3895 0 {} 0 0 0 58 {} 7.70543 0.03034 0.09341 ++ {0.0} {} {} 176.58624 0.25463 0.60510 ++ {0.0} {} {} 119.18862 0.62783 1.38907 ++ {0.0} {} 5.83294296265 0.4501 0 {} 0 0 0 59 {} 8.41841 0.02632 0.08292 ++ {0.0} {} {} 176.34096 0.23415 0.62705 ++ {0.0} {} {} 118.24883 0.50298 1.43397 ++ {0.0} {} 7.4496588707 0.5727 0 {} 0 0 0 60 {} 8.18467 0.02547 0.07855 ++ {0.0} {} {} 177.18671 0.22267 0.59026 ++ {0.0} {} {} 117.59543 0.60211 1.39890 ++ {0.0} {} 7.02745914459 0.5744 0 {} 0 0 0 61 {} 7.94913 0.03999 0.09486 ++ {0.0} {} {} 177.70618 0.30339 0.59330 ++ {0.0} {} {} 117.14679 0.50486 1.28075 ++ {0.0} {} 5.92439746857 0.3918 0 {} 0 0 0 62 {} 8.75337 0.04257 0.08477 ++ {0.0} {} {} 177.19110 0.23549 0.54304 ++ {0.0} {} {} 117.45640 0.48084 0.99387 ++ {0.0} {} 3.42508459091 0.1918 0 {} 0 0 0 63 {} 7.68746 0.03477 0.08898 ++ {0.0} {} {} 179.24118 0.24640 0.61148 ++ {0.0} {} {} 117.01030 0.52949 1.42552 ++ {0.0} {} 6.15601015091 0.5299 0 {} 0 0 0 64 {} 7.39354 0.02904 0.07559 ++ {0.0} {} {} 175.56206 0.23076 0.55248 ++ {0.0} {} {} 116.79985 0.53895 1.29776 ++ {0.0} {} 3.4298017025 0.2650 0 {} 0 0 0 65 {} 7.84828 0.03874 0.07212 ++ {0.0} {} {} 177.02449 0.23763 0.58406 ++ {0.0} {} {} 115.88666 0.52750 1.25606 ++ {0.0} {} 3.85023260117 0.2601 0 {} 0 0 0 66 {} 8.29307 0.03822 0.07539 ++ {0.0} {} {} 178.08908 0.24265 0.58676 ++ {0.0} {} {} 115.49557 0.56039 1.30076 ++ {0.0} {} 4.02547979355 0.2100 0 {} 0 0 0 67 {} 6.94568 0.04515 0.10438 ++ {0.0} {} {} 180.44942 0.25017 0.59671 ++ {0.0} {} {} 114.18622 0.74979 1.35207 ++ {0.0} {} 5.86617612839 0.2217 0 {} 0 0 0 68 {} 6.79385 0.04388 0.09973 ++ {0.0} {} {} 180.44733 0.25489 0.67296 ++ {0.0} {} {} 114.19959 0.77332 1.48670 ++ {0.0} {} 9.52970504761 0.2809 0 {} 0 0 0 69 {} 7.72306 0.03005 0.06159 ++ {0.0} {} {} 180.45299 0.23400 0.57668 ++ {0.0} {} {} 113.88037 0.66576 1.26270 ++ {0.0} {} 2.60559821129 0.2189 0 {} 0 0 0 70 {} 7.56915 0.03976 0.09565 ++ {0.0} {} {} 180.46605 0.24976 0.62129 ++ {0.0} {} {} 113.89600 0.67752 1.29289 ++ {0.0} {} 6.45102453232 0.2857 0 {} 0 0 0 71 {} 7.62519 0.05145 0.07350 ++ {0.0} {} {} 180.42282 0.25779 0.60571 ++ {0.0} {} {} 113.81276 0.49957 0.88927 ++ {0.0} {} 3.59992432594 0.1436 0 {} 0 0 0 72 {} 7.47037 0.05621 0.15532 ++ {0.0} {} {} 180.40210 0.28029 0.65212 ++ {0.0} {} {} 113.81351 0.55199 1.12987 ++ {0.0} {} 11.0170145035 0.2347 0 {} 0 0 0 73 {} 7.24820 0.03160 0.05334 ++ {0.0} {} {} 180.11087 0.21659 0.49535 ++ {0.0} {} {} 113.80350 0.45811 0.81743 ++ {0.0} {} 1.77767026424 0.1932 0 {} 0 0 0 74 {} 6.67434 0.03407 0.04656 ++ {0.0} {} {} 180.10280 0.21571 0.32611 ++ {0.0} {} {} 114.05460 0.46206 0.69854 ++ {0.0} {} 0.841055631638 0.0853 0 {} 0 0 0 75 {} 6.90655 0.03541 0.05170 ++ {0.0} {} {} 179.96870 0.21570 0.33922 ++ {0.0} {} {} 113.90672 0.66805 1.28869 ++ {0.0} {} 1.61503970623 0.0975 0 {} 0 0 0 76 {} 7.65504 0.03201 0.05588 ++ {0.0} {} {} 179.95894 0.22566 0.45941 ++ {0.0} {} {} 113.61103 0.58538 1.22657 ++ {0.0} {} 1.79390466213 0.1336 0 {} 0 0 0 77 {} 7.50144 0.02276 0.05632 ++ {0.0} {} {} 179.96211 0.22388 0.50004 ++ {0.0} {} {} 113.59050 0.72335 1.37238 ++ {0.0} {} 2.98506355286 0.1775 0 {} 0 0 0 78 {} 7.32440 0.02076 0.04945 ++ {0.0} {} {} 180.59372 0.21868 0.48387 ++ {0.0} {} {} 113.11583 0.60402 1.17881 ++ {0.0} {} 2.03896999359 0.1748 0 {} 0 0 0 79 {} 7.41372 0.03632 0.06987 ++ {0.0} {} {} 180.06845 0.37065 0.66936 ++ {0.0} {} {} 112.67701 0.59447 2.06226 ++ {0.0} {} 7.95687484741 0.2941 0 {} 0 0 0 80 {} 6.91027 0.02954 0.04647 ++ {0.0} {} {} 180.03511 0.28126 0.47423 ++ {0.0} {} {} 112.83283 0.49005 0.75858 ++ {0.0} {} 0.8474791646 0.0922 0 {} 0 0 0 81 {} 6.76100 0.02290 0.04574 ++ {0.0} {} {} 180.03293 0.30809 0.56035 ++ {0.0} {} {} 112.81750 0.54840 1.04349 ++ {0.0} {} 1.74601686001 0.1352 0 {} 0 0 0 82 {} 6.65343 0.02055 0.02474 ++ {0.0} {} {} 179.95325 0.22500 0.27078 ++ {0.0} {} {} 112.85076 0.50177 0.60386 ++ {0.0} {} 0.364907473326 0.0523 0 {} 0 0 0 83 {} 7.28478 0.02460 0.04405 ++ {0.0} {} {} 179.97330 0.20743 0.32632 ++ {0.0} {} {} 112.56260 0.79409 1.38501 ++ {0.0} {} 1.38270843029 0.0976 0 {} 0 0 0 84 {} 8.45323 0.02214 0.00467 ++ {0.0} {} {} 177.03250 0.25553 0.00902 ++ {0.0} {} {} 111.30395 0.79675 0.02812 ++ {0.0} {} 0.0212083868682 0.0212 0 {} 0 0 0 85 {} 8.25343 0.02914 0.07864 ++ {0.0} {} {} 180.32582 0.25213 0.62013 ++ {0.0} {} {} 110.80643 0.53936 1.34746 ++ {0.0} {} 4.66390180588 0.3385 0 {} 0 0 0 86 {} 7.33149 0.03768 0.06953 ++ {0.0} {} {} 178.30931 0.27259 0.55581 ++ {0.0} {} {} 110.93965 0.61970 1.24668 ++ {0.0} {} 1.90928912163 0.1817 0 {} 0 0 0 87 {} 8.39461 0.04335 0.04195 ++ {0.0} {} {} 177.15506 0.21521 0.20546 ++ {0.0} {} {} 111.07114 0.51677 0.49336 ++ {0.0} {} 0.449823647738 0.0399 0 {} 0 0 0 88 {} 8.21825 0.04306 0.08764 ++ {0.0} {} {} 177.75726 0.24275 0.58909 ++ {0.0} {} {} 109.89417 0.50760 1.12001 ++ {0.0} {} 3.32709860802 0.1984 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aliphatic . 'not observed' 8389.262 Hz . . . 4.775 . . 31015 2 2 . . C 13 C-aliphatic . 'not observed' 10553.064 Hz . . . 35.143 . . 31015 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 3 _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 4 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aromatic' _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 ; Accessed via the Ponderosa Web client Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 PV31_800_aromatic_gChsqc_031921.nv 5580.35693359 6034.48681641 799.963989258 201.156997681 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 flag8 flag9 0 {} 7.84436 0.03180 0.05985 ++ {0.0} {} {} 138.49576 0.34202 0.61164 ++ {0.0} {} 123.974060059 3.9209 0 {} 0 0 0 1 {} 7.78213 0.02874 0.08280 ++ {0.0} {} {} 138.43036 0.26817 0.61828 ++ {0.0} {} 256.781433105 8.4388 0 {} 0 0 0 2 {} 8.15757 0.02122 0.00714 ++ {0.0} {} {} 138.08372 0.03249 0.00664 ++ {0.0} {} -1.36835598946 -0.4741 0 {} 0 0 0 3 {} 8.08866 0.02880 0.06369 ++ {0.0} {} {} 137.79840 0.38775 0.65798 ++ {0.0} {} 144.550567627 3.3756 0 {} 0 0 0 4 {} 8.62816 0.01715 0.01308 ++ {0.0} {} {} 137.65259 0.34933 0.06057 ++ {0.0} {} -4.11637735367 -0.4651 0 {} 0 0 0 5 {} 8.55172 0.03316 0.00696 ++ {0.0} {} {} 137.66756 0.32870 0.02791 ++ {0.0} {} -1.30486214161 -0.4429 0 {} 0 0 0 6 {} 8.44219 0.04026 0.02907 ++ {0.0} {} {} 137.62631 0.34026 0.28964 ++ {0.0} {} -16.395652771 -0.7282 0 {} 0 0 0 7 {} 8.35039 0.02360 0.03372 ++ {0.0} {} {} 137.64252 0.29580 0.20678 ++ {0.0} {} -16.2492275238 -0.6558 0 {} 0 0 0 8 {} 8.31959 0.02885 0.04121 ++ {0.0} {} {} 137.65811 0.40533 0.38042 ++ {0.0} {} -27.6528911591 -0.7913 0 {} 0 0 0 9 {} 8.19221 0.02300 0.02743 ++ {0.0} {} {} 137.65350 0.31963 0.55739 ++ {0.0} {} -62.3164596558 -2.9847 0 {} 0 0 0 10 {} 8.15981 0.02667 0.04430 ++ {0.0} {} {} 137.63847 0.27955 0.65010 ++ {0.0} {} 342.341278076 15.0029 0 {} 0 0 0 11 {} 7.98900 0.03410 0.04871 ++ {0.0} {} {} 137.68437 0.39735 0.34512 ++ {0.0} {} 24.4374713898 0.7216 0 {} 0 0 0 12 {} 7.93392 0.01836 0.02623 ++ {0.0} {} {} 137.63887 0.28834 0.06157 ++ {0.0} {} 7.09501123428 0.4776 0 {} 0 0 0 13 {} 7.89626 0.05680 0.03153 ++ {0.0} {} {} 137.63972 0.40860 0.18601 ++ {0.0} {} 9.82936668396 0.5447 0 {} 0 0 0 14 {} 7.80972 0.01836 0.02623 ++ {0.0} {} {} 137.63013 0.22761 0.01884 ++ {0.0} {} 6.37475395203 0.4441 0 {} 0 0 0 15 {} 7.71912 0.03043 0.01558 ++ {0.0} {} {} 137.66348 0.40382 0.19163 ++ {0.0} {} 6.35259246826 0.5330 0 {} 0 0 0 16 {} 8.41823 0.01303 0.00170 ++ {0.0} {} {} 137.59377 0.35500 0.00886 ++ {0.0} {} -0.430661261082 -0.4307 0 {} 0 0 0 17 {} 7.79188 0.05343 0.01321 ++ {0.0} {} {} 137.58653 0.38296 0.16289 ++ {0.0} {} 6.09749031067 0.5282 0 {} 0 0 0 18 {} 7.42471 0.03179 0.10296 ++ {0.0} {} {} 133.51570 0.24319 0.49993 ++ {0.0} {} 233.255584717 6.8922 0 {} 0 0 0 19 {} 7.33442 0.01536 0.02661 ++ {0.0} {} {} 133.45700 0.39136 0.31635 ++ {0.0} {} 12.3854427338 0.6715 0 {} 0 0 0 20 {} 7.23566 0.01358 0.01908 ++ {0.0} {} {} 133.35518 0.44370 0.31281 ++ {0.0} {} 10.0720787048 0.5991 0 {} 0 0 0 21 {} 7.10843 0.03872 0.22855 ++ {0.0} {} {} 133.31079 0.34883 0.78038 ++ {0.0} {} 803.897949219 13.0803 0 {} 0 0 0 22 {} 6.99581 0.03603 0.08877 ++ {0.0} {} {} 133.17223 0.24831 0.46733 ++ {0.0} {} 123.223442078 3.1274 0 {} 0 0 0 23 {} 6.58895 0.03307 0.10116 ++ {0.0} {} {} 133.18036 0.25067 0.50541 ++ {0.0} {} 264.279418945 7.5947 0 {} 0 0 0 24 {} 7.65741 0.01982 0.02908 ++ {0.0} {} {} 133.08676 0.28779 0.42643 ++ {0.0} {} 32.0027313232 1.9148 0 {} 0 0 0 25 {} 6.66872 0.02226 0.01829 ++ {0.0} {} {} 133.13306 0.29106 0.06716 ++ {0.0} {} 2.6472120285 0.4795 0 {} 0 0 0 26 {} 6.63959 0.00975 0.02900 ++ {0.0} {} {} 133.16101 0.23931 0.34328 ++ {0.0} {} 22.9845809937 1.3262 0 {} 0 0 0 27 {} 8.07790 0.02021 0.02745 ++ {0.0} {} {} 131.72041 0.31981 0.44697 ++ {0.0} {} 29.3676395416 1.8311 0 {} 0 0 0 28 {} 6.97701 0.03034 0.06034 ++ {0.0} {} {} 131.03522 0.28962 0.50781 ++ {0.0} {} 90.1273117065 3.1024 0 {} 0 0 0 29 {} 7.13479 0.01723 0.01205 ++ {0.0} {} {} 120.47464 0.07097 0.04530 ++ {0.0} {} 2.21345973015 0.6252 0 {} 0 0 0 30 {} 7.13452 0.01998 0.05125 ++ {0.0} {} {} 120.04870 0.24022 0.53482 ++ {0.0} {} -332.232513428 -17.1302 0 {} 0 0 0 31 {} 7.06746 0.01836 0.02623 ++ {0.0} {} {} 120.06281 0.31107 0.11232 ++ {0.0} {} -7.1237411499 -0.5162 0 {} 0 0 0 32 {} 7.02918 0.02060 0.04711 ++ {0.0} {} {} 120.05756 0.30077 0.54820 ++ {0.0} {} -89.5948410034 -3.7867 0 {} 0 0 0 33 {} 6.77996 0.02563 0.01114 ++ {0.0} {} {} 120.07516 0.38223 0.12102 ++ {0.0} {} -4.26847267151 -0.4976 0 {} 0 0 0 34 {} 7.10409 0.01836 0.02623 ++ {0.0} {} {} 120.01215 0.30878 0.54305 ++ {0.0} {} -72.8077697754 -3.7326 0 {} 0 0 0 35 {} 6.99623 0.01836 0.02623 ++ {0.0} {} {} 119.91957 0.55013 0.43705 ++ {0.0} {} -18.042388916 -0.6803 0 {} 0 0 0 36 {} 7.13711 0.01648 0.00238 ++ {0.0} {} {} 119.61936 0.07022 0.00517 ++ {0.0} {} 0.441994965076 0.4420 0 {} 0 0 0 37 {} 6.96192 0.02210 0.05192 ++ {0.0} {} {} 119.25622 0.30208 0.62514 ++ {0.0} {} -148.149642944 -7.1797 0 {} 0 0 0 38 {} 6.89755 0.01868 0.00850 ++ {0.0} {} {} 118.77754 0.11184 0.03781 ++ {0.0} {} -1.88126266003 -0.5123 0 {} 0 0 0 39 {} 6.87350 0.01135 0.01880 ++ {0.0} {} {} 118.73895 0.02896 0.01573 ++ {0.0} {} -2.97433304787 -0.5844 0 {} 0 0 0 40 {} 6.78864 0.02909 0.01504 ++ {0.0} {} {} 118.60227 0.06699 0.01718 ++ {0.0} {} -2.81862258911 -0.4883 0 {} 0 0 0 41 {} 6.89350 0.03643 0.11382 ++ {0.0} {} {} 118.41157 0.21755 0.46196 ++ {0.0} {} 402.63494873 8.0621 0 {} 0 0 0 42 {} 6.98931 0.02779 0.01944 ++ {0.0} {} {} 118.37201 0.38217 0.20682 ++ {0.0} {} 8.18501758575 0.5783 0 {} 0 0 0 43 {} 6.87398 0.04000 0.06369 ++ {0.0} {} {} 118.37859 0.25153 0.49826 ++ {0.0} {} 348.641021729 8.2866 0 {} 0 0 0 44 {} 6.64090 0.01657 0.01199 ++ {0.0} {} {} 118.37228 0.05557 0.03586 ++ {0.0} {} -2.20958924294 -0.6285 0 {} 0 0 0 45 {} 6.79391 0.07054 0.14612 ++ {0.0} {} {} 118.19854 0.27517 0.53356 ++ {0.0} {} 653.489929199 9.0129 0 {} 0 0 0 46 {} 6.89645 0.01887 0.00220 ++ {0.0} {} {} 118.05573 0.01775 0.00119 ++ {0.0} {} -0.869156956673 -0.4405 0 {} 0 0 0 47 {} 6.64033 0.02435 0.21582 ++ {0.0} {} {} 117.98716 0.30118 0.54999 ++ {0.0} {} 339.005004883 9.8871 0 {} 0 0 0 48 {} 6.59479 0.02360 0.03372 ++ {0.0} {} {} 118.00183 0.35431 0.44553 ++ {0.0} {} 35.7930755615 1.3068 0 {} 0 0 0 49 {} 6.55828 0.01893 0.03509 ++ {0.0} {} {} 118.00369 0.38208 0.35189 ++ {0.0} {} 20.685590744 0.7682 0 {} 0 0 0 50 {} 6.50735 0.01587 0.00945 ++ {0.0} {} {} 117.98962 0.38907 0.04171 ++ {0.0} {} 1.3154540062 0.4441 0 {} 0 0 0 51 {} 6.82617 0.02460 0.01091 ++ {0.0} {} {} 117.85410 0.06678 0.02044 ++ {0.0} {} -1.89801394939 -0.5027 0 {} 0 0 0 52 {} 6.64041 0.02142 0.02037 ++ {0.0} {} {} 117.61356 0.04901 0.04564 ++ {0.0} {} -4.33665847778 -0.7967 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 C-aromatic . 'not observed' 5580.357 Hz . . . 4.787 . . 31015 3 2 . . C 13 H-aromatic . 'not observed' 6034.487 Hz . . . 125.143 . . 31015 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 4 _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 11 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 PV31_600_gChsqc_031821.nv 8389.26171875 10553.0634766 599.559020996 150.763000488 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 flag8 flag9 0 {} 4.21021 0.05690 0.05868 ++ {0.0} {} {} 69.84368 0.20971 0.21859 ++ {0.0} {} -349.691192627 -13.9901 0 {} 0 0 0 1 {} 4.26989 0.03836 0.02930 ++ {0.0} {} {} 65.08013 0.25763 0.19914 ++ {0.0} {} 132.955856323 10.0550 0 {} 0 0 0 2 {} 4.38340 0.03298 0.02074 ++ {0.0} {} {} 63.65526 0.28077 0.18889 ++ {0.0} {} 87.6748504639 9.1369 0 {} 0 0 0 3 {} 4.40486 0.03331 0.05168 ++ {0.0} {} {} 63.17453 0.26110 0.39502 ++ {0.0} {} 689.067626953 34.8865 0 {} 0 0 0 4 {} 4.36847 0.02840 0.02854 ++ {0.0} {} {} 61.81775 0.33311 0.33418 ++ {0.0} {} 269.019744873 13.3460 0 {} 0 0 0 5 {} 4.35898 0.03261 0.02984 ++ {0.0} {} {} 61.56546 0.17100 0.33291 ++ {0.0} {} 226.371887207 12.0031 0 {} 0 0 0 6 {} 4.27104 0.05269 0.05743 ++ {0.0} {} {} 61.37258 0.24383 0.26292 ++ {0.0} {} 358.214477539 14.7451 0 {} 0 0 0 7 {} 4.20593 0.04338 0.02688 ++ {0.0} {} {} 60.70427 0.27344 0.17598 ++ {0.0} {} 105.583511353 8.9006 0 {} 0 0 0 8 {} 4.31130 0.05006 0.01104 ++ {0.0} {} {} 60.46463 0.22915 0.02405 ++ {0.0} {} 39.8905563354 6.9645 0 {} 0 0 0 9 {} 4.25762 0.04878 0.02377 ++ {0.0} {} {} 60.26436 0.23825 0.09253 ++ {0.0} {} 59.8838119507 8.0612 0 {} 0 0 0 10 {} 3.92591 0.03900 0.03402 ++ {0.0} {} {} 60.31311 0.25961 0.22519 ++ {0.0} {} 180.499816895 11.3526 0 {} 0 0 0 11 {} 3.89275 0.04122 0.01558 ++ {0.0} {} {} 59.82100 0.26472 0.09316 ++ {0.0} {} 56.6440467834 7.4562 0 {} 0 0 0 12 {} 4.11769 0.04388 0.04490 ++ {0.0} {} {} 59.52832 0.25387 0.25981 ++ {0.0} {} 284.090911865 13.6805 0 {} 0 0 0 13 {} 4.31166 0.04783 0.01961 ++ {0.0} {} {} 59.45517 0.24441 0.07214 ++ {0.0} {} 54.7355918884 7.5802 0 {} 0 0 0 14 {} 4.00832 0.02579 0.04768 ++ {0.0} {} {} 59.31549 0.27097 0.21883 ++ {0.0} {} 238.156265259 10.8087 0 {} 0 0 0 15 {} 4.07527 0.04957 0.05433 ++ {0.0} {} {} 59.26391 0.36112 0.38619 ++ {0.0} {} 551.356384277 14.8610 0 {} 0 0 0 16 {} 4.20184 0.04230 0.03950 ++ {0.0} {} {} 59.14062 0.25630 0.24054 ++ {0.0} {} 234.385543823 12.2026 0 {} 0 0 0 17 {} 3.99720 0.04982 0.05292 ++ {0.0} {} {} 58.72335 0.33916 0.35663 ++ {0.0} {} 496.456054687 14.3736 0 {} 0 0 0 18 {} 3.84555 0.04343 0.03054 ++ {0.0} {} {} 58.74244 0.24793 0.17003 ++ {0.0} {} 110.008956909 9.4635 0 {} 0 0 0 19 {} 4.20936 0.04314 0.03215 ++ {0.0} {} {} 58.65783 0.26848 0.20381 ++ {0.0} {} 133.582061768 9.9603 0 {} 0 0 0 20 {} 3.96948 0.04908 0.04957 ++ {0.0} {} {} 58.52340 0.33773 0.34129 ++ {0.0} {} 433.116455078 13.4565 0 {} 0 0 0 21 {} 4.15310 0.04510 0.02658 ++ {0.0} {} {} 58.36899 0.13335 0.17609 ++ {0.0} {} 134.438049316 8.7033 0 {} 0 0 0 22 {} 4.58433 0.05275 0.04057 ++ {0.0} {} {} 58.25462 0.31227 0.23751 ++ {0.0} {} 237.229232788 10.2132 0 {} 0 0 0 23 {} 4.11790 0.04575 0.04354 ++ {0.0} {} {} 58.08725 0.14045 0.29472 ++ {0.0} {} 364.928741455 12.6195 0 {} 0 0 0 24 {} 4.11158 0.02126 0.04398 ++ {0.0} {} {} 57.79985 0.13461 0.27116 ++ {0.0} {} 299.892852783 12.1362 0 {} 0 0 0 25 {} 4.16006 0.02630 0.03758 ++ {0.0} {} {} 57.60824 0.41919 0.51766 ++ {0.0} {} 639.859191895 16.1396 0 {} 0 0 0 26 {} 4.20748 0.04567 0.09124 ++ {0.0} {} {} 57.39996 0.68525 0.81631 ++ {0.0} {} 3083.45532227 35.3852 0 {} 0 0 0 27 {} 4.09853 0.04023 0.01645 ++ {0.0} {} {} 57.45163 0.11039 0.06830 ++ {0.0} {} 41.8925437927 7.5464 0 {} 0 0 0 28 {} 4.47584 0.04723 0.03954 ++ {0.0} {} {} 57.37139 0.27124 0.22326 ++ {0.0} {} 199.779190063 10.8136 0 {} 0 0 0 29 {} 4.39004 0.03434 0.05125 ++ {0.0} {} {} 56.92485 0.25008 0.37300 ++ {0.0} {} 551.669677734 26.4803 0 {} 0 0 0 30 {} 4.23738 0.05945 0.15259 ++ {0.0} {} {} 56.90304 0.36844 0.52635 ++ {0.0} {} 4080.34277344 48.3218 0 {} 0 0 0 31 {} 4.25054 0.04282 0.12776 ++ {0.0} {} {} 56.55618 0.31912 0.82712 ++ {0.0} {} 5398.45556641 68.7376 0 {} 0 0 0 32 {} 3.85465 0.04471 0.02807 ++ {0.0} {} {} 56.20755 0.27948 0.18540 ++ {0.0} {} 130.077972412 9.1293 0 {} 0 0 0 33 {} 4.59326 0.03902 0.06457 ++ {0.0} {} {} 56.11318 0.26161 0.41331 ++ {0.0} {} 787.781005859 33.8374 0 {} 0 0 0 34 {} 4.37040 0.03925 0.06532 ++ {0.0} {} {} 56.02581 0.26317 0.37596 ++ {0.0} {} 1537.88012695 54.1463 0 {} 0 0 0 35 {} 4.07040 0.04279 0.03588 ++ {0.0} {} {} 55.85670 0.27053 0.22827 ++ {0.0} {} 197.745574951 10.9150 0 {} 0 0 0 36 {} 4.36714 0.03946 0.06894 ++ {0.0} {} {} 55.70502 0.26317 0.37596 ++ {0.0} {} 1420.97827148 44.1156 0 {} 0 0 0 37 {} 4.29087 0.04347 0.05737 ++ {0.0} {} {} 55.57244 0.39642 0.51152 ++ {0.0} {} 832.04486084 21.0941 0 {} 0 0 0 38 {} 4.56594 0.03645 0.00837 ++ {0.0} {} {} 54.43970 0.37059 0.07512 ++ {0.0} {} 27.9406452179 7.2027 0 {} 0 0 0 39 {} 4.59846 0.03868 0.05596 ++ {0.0} {} {} 54.06930 0.27790 0.40343 ++ {0.0} {} 726.988586426 29.7425 0 {} 0 0 0 40 {} 4.79119 0.03985 0.02662 ++ {0.0} {} {} 54.03341 0.23874 0.16354 ++ {0.0} {} 139.083572388 9.4979 0 {} 0 0 0 41 {} 4.86010 0.03275 0.02621 ++ {0.0} {} {} 52.85379 0.28475 0.23569 ++ {0.0} {} 147.128921509 10.7318 0 {} 0 0 0 42 {} 4.77327 0.04409 0.03387 ++ {0.0} {} {} 52.37264 0.26004 0.20638 ++ {0.0} {} 162.994140625 10.2763 0 {} 0 0 0 43 {} 3.86828 0.06858 0.04287 ++ {0.0} {} {} 50.93054 0.39692 0.26589 ++ {0.0} {} 238.973937988 8.7345 0 {} 0 0 0 44 {} 3.76665 0.03913 0.04817 ++ {0.0} {} {} 50.60949 0.23650 0.28870 ++ {0.0} {} 400.55557251 18.5613 0 {} 0 0 0 45 {} 3.61402 0.04198 0.05336 ++ {0.0} {} {} 50.60614 0.24377 0.30922 ++ {0.0} {} 421.718414307 19.9618 0 {} 0 0 0 46 {} 3.97307 0.04848 0.04902 ++ {0.0} {} {} 45.74396 0.15121 0.33521 ++ {0.0} {} -340.506317139 -13.4158 0 {} 0 0 0 47 {} 3.98325 0.05442 0.03636 ++ {0.0} {} {} 45.38051 0.17829 0.28738 ++ {0.0} {} -230.630783081 -9.2494 0 {} 0 0 0 48 {} 3.84526 0.03168 0.06374 ++ {0.0} {} {} 43.73435 0.28052 0.51374 ++ {0.0} {} -1326.85180664 -58.0160 0 {} 0 0 0 49 {} 3.19047 0.05659 0.12768 ++ {0.0} {} {} 43.38916 0.25544 0.57282 ++ {0.0} {} 5169.20947266 119.4678 0 {} 0 0 0 50 {} 3.01114 0.04426 0.06764 ++ {0.0} {} {} 42.60633 0.25304 0.37596 ++ {0.0} {} 862.232971191 24.6114 0 {} 0 0 0 51 {} 1.68238 0.05544 0.04040 ++ {0.0} {} {} 42.53828 0.23629 0.17481 ++ {0.0} {} -154.969451904 -9.8087 0 {} 0 0 0 52 {} 1.58050 0.04932 0.04125 ++ {0.0} {} {} 42.53537 0.25356 0.21635 ++ {0.0} {} -204.283828735 -11.0509 0 {} 0 0 0 53 {} 2.68034 0.03425 0.04847 ++ {0.0} {} {} 42.27695 0.21578 0.30919 ++ {0.0} {} 657.520385742 27.8699 0 {} 0 0 0 54 {} 2.53927 0.04684 0.06529 ++ {0.0} {} {} 42.27331 0.22392 0.32852 ++ {0.0} {} 780.255493164 28.7366 0 {} 0 0 0 55 {} 2.98274 0.06614 0.15917 ++ {0.0} {} {} 42.16484 0.25884 0.52220 ++ {0.0} {} 9561.52050781 235.0494 0 {} 0 0 0 56 {} 2.99045 0.07110 0.06619 ++ {0.0} {} {} 41.83771 0.06497 0.12763 ++ {0.0} {} -204.928421021 -11.9823 0 {} 0 0 0 57 {} 2.98529 0.08370 0.03824 ++ {0.0} {} {} 41.61703 0.15193 0.21704 ++ {0.0} {} -181.253036499 -7.9063 0 {} 0 0 0 58 {} 2.70077 0.04924 0.04568 ++ {0.0} {} {} 41.07848 0.31982 0.30285 ++ {0.0} {} 307.003173828 12.5015 0 {} 0 0 0 59 {} 2.77316 0.08208 0.01503 ++ {0.0} {} {} 40.84358 0.25527 0.03242 ++ {0.0} {} 40.2141456604 7.0012 0 {} 0 0 0 60 {} 2.30735 0.07709 0.10666 ++ {0.0} {} {} 37.19786 0.30662 0.43938 ++ {0.0} {} 1129.68139648 21.6039 0 {} 0 0 0 61 {} 2.55777 0.05370 0.02876 ++ {0.0} {} {} 36.70221 0.25236 0.13749 ++ {0.0} {} 121.190414429 8.4584 0 {} 0 0 0 62 {} 2.41096 0.02151 0.07218 ++ {0.0} {} {} 36.42173 0.30032 0.46508 ++ {0.0} {} 1065.79223633 33.2514 0 {} 0 0 0 63 {} 2.28785 0.07855 0.22131 ++ {0.0} {} {} 36.41257 0.36167 0.72752 ++ {0.0} {} 10696.2119141 113.8103 0 {} 0 0 0 64 {} 2.34783 0.05750 0.06495 ++ {0.0} {} {} 35.88410 0.23461 0.26106 ++ {0.0} {} 435.455566406 15.7378 0 {} 0 0 0 65 {} 2.55502 0.07263 0.07766 ++ {0.0} {} {} 34.33720 0.24853 0.26588 ++ {0.0} {} 584.520141602 14.6240 0 {} 0 0 0 66 {} 2.36275 0.08061 0.14815 ++ {0.0} {} {} 33.85250 0.29164 0.52417 ++ {0.0} {} 4297.20898437 75.4436 0 {} 0 0 0 67 {} 2.20996 0.07484 0.08343 ++ {0.0} {} {} 33.78765 0.27906 0.31484 ++ {0.0} {} 598.309875488 16.0484 0 {} 0 0 0 68 {} 2.45894 0.04820 0.09163 ++ {0.0} {} {} 33.59955 0.21778 0.37410 ++ {0.0} {} 1470.85327148 48.1164 0 {} 0 0 0 69 {} 1.86274 0.02828 0.06587 ++ {0.0} {} {} 33.28867 0.28475 0.30025 ++ {0.0} {} -476.376831055 -14.2760 0 {} 0 0 0 70 {} 1.80202 0.05787 0.08267 ++ {0.0} {} {} 33.27266 0.26694 0.28853 ++ {0.0} {} -636.590148926 -14.6883 0 {} 0 0 0 71 {} 2.25359 0.05601 0.03065 ++ {0.0} {} {} 33.00893 0.22274 0.07758 ++ {0.0} {} 69.0512619019 7.7774 0 {} 0 0 0 72 {} 1.95053 0.05910 0.06709 ++ {0.0} {} {} 32.72769 0.24666 0.27718 ++ {0.0} {} -488.865020752 -15.5990 0 {} 0 0 0 73 {} 1.76714 0.03513 0.05256 ++ {0.0} {} {} 32.76372 0.17590 0.25950 ++ {0.0} {} -302.38760376 -9.1124 0 {} 0 0 0 74 {} 1.63700 0.06009 0.03032 ++ {0.0} {} {} 32.76016 0.26940 0.13525 ++ {0.0} {} -117.438690186 -8.1462 0 {} 0 0 0 75 {} 1.84621 0.04982 0.03516 ++ {0.0} {} {} 32.47122 0.35793 0.24979 ++ {0.0} {} -204.844406128 -9.7940 0 {} 0 0 0 76 {} 2.27117 0.05804 0.05965 ++ {0.0} {} {} 32.12368 0.25788 0.26469 ++ {0.0} {} -376.995910645 -13.7623 0 {} 0 0 0 77 {} 1.80146 0.05106 0.04099 ++ {0.0} {} {} 32.12082 0.23911 0.18937 ++ {0.0} {} -191.856414795 -10.4949 0 {} 0 0 0 78 {} 2.31551 0.04333 0.00948 ++ {0.0} {} {} 31.36649 0.19552 0.02029 ++ {0.0} {} 19.9365978241 6.9615 0 {} 0 0 0 79 {} 1.84720 0.04873 0.05656 ++ {0.0} {} {} 31.34593 0.21276 0.25004 ++ {0.0} {} -415.982208252 -16.7351 0 {} 0 0 0 80 {} 1.70318 0.05508 0.06669 ++ {0.0} {} {} 31.34255 0.23475 0.29023 ++ {0.0} {} -538.546020508 -18.3169 0 {} 0 0 0 81 {} 1.89211 0.06873 0.05785 ++ {0.0} {} {} 30.66062 0.25948 0.21429 ++ {0.0} {} -288.766815186 -11.0343 0 {} 0 0 0 82 {} 1.80192 0.07438 0.04616 ++ {0.0} {} {} 30.62883 0.15745 0.21597 ++ {0.0} {} -258.762969971 -8.9607 0 {} 0 0 0 83 {} 3.13513 0.03905 0.05384 ++ {0.0} {} {} 30.35351 0.37176 0.50401 ++ {0.0} {} 716.165710449 22.3503 0 {} 0 0 0 84 {} 2.04442 0.08700 0.12429 ++ {0.0} {} {} 30.22965 0.34319 0.68774 ++ {0.0} {} -3675.13916016 -45.6652 0 {} 0 0 0 85 {} 1.96573 0.06550 0.09357 ++ {0.0} {} {} 30.23315 0.35373 0.65874 ++ {0.0} {} -2603.88964844 -39.5158 0 {} 0 0 0 86 {} 1.83128 0.05766 0.07647 ++ {0.0} {} {} 30.23654 0.23436 0.29795 ++ {0.0} {} -596.79486084 -20.8016 0 {} 0 0 0 87 {} 1.74104 0.06037 0.06392 ++ {0.0} {} {} 30.23790 0.31181 0.33348 ++ {0.0} {} -478.442260742 -14.0842 0 {} 0 0 0 88 {} 2.06851 0.03683 0.05261 ++ {0.0} {} {} 29.81319 0.26317 0.37596 ++ {0.0} {} -719.317077637 -16.4917 0 {} 0 0 0 89 {} 2.01745 0.06712 0.10318 ++ {0.0} {} {} 29.79800 0.16956 0.46516 ++ {0.0} {} -1565.94116211 -22.3244 0 {} 0 0 0 90 {} 2.11031 0.09263 0.16346 ++ {0.0} {} {} 29.20296 0.29750 0.41379 ++ {0.0} {} -1886.22875977 -27.2285 0 {} 0 0 0 91 {} 1.97215 0.02470 0.04821 ++ {0.0} {} {} 29.21485 0.11447 0.21728 ++ {0.0} {} -246.766220093 -11.1788 0 {} 0 0 0 92 {} 1.66731 0.07203 0.12329 ++ {0.0} {} {} 29.12753 0.42635 0.73906 ++ {0.0} {} -5058.90429687 -65.7017 0 {} 0 0 0 93 {} 2.13935 0.03350 0.07928 ++ {0.0} {} {} 28.13481 0.22366 0.24435 ++ {0.0} {} -524.772216797 -14.8080 0 {} 0 0 0 94 {} 2.06769 0.02773 0.06881 ++ {0.0} {} {} 28.10054 0.25044 0.27682 ++ {0.0} {} -473.329101562 -15.5354 0 {} 0 0 0 95 {} 1.99334 0.02881 0.02150 ++ {0.0} {} {} 28.12247 0.22882 0.03976 ++ {0.0} {} -52.2446556091 -7.1725 0 {} 0 0 0 96 {} 1.98484 0.04775 0.06954 ++ {0.0} {} {} 27.36845 0.22105 0.30584 ++ {0.0} {} -660.319824219 -26.1462 0 {} 0 0 0 97 {} 1.68173 0.08562 0.09977 ++ {0.0} {} {} 27.28264 0.26035 0.31439 ++ {0.0} {} -790.811096191 -17.8971 0 {} 0 0 0 98 {} 1.63120 0.06652 0.07803 ++ {0.0} {} {} 27.16055 0.25488 0.36411 ++ {0.0} {} -803.499145508 -16.6392 0 {} 0 0 0 99 {} 1.66089 0.04735 0.06764 ++ {0.0} {} {} 26.86014 0.21953 0.26886 ++ {0.0} {} -568.027038574 -19.2719 0 {} 0 0 0 100 {} 1.59152 0.04587 0.07709 ++ {0.0} {} {} 26.82565 0.21703 0.34828 ++ {0.0} {} -1133.8684082 -39.9254 0 {} 0 0 0 101 {} 0.91481 0.03111 0.04498 ++ {0.0} {} {} 25.69657 0.26324 0.37345 ++ {0.0} {} 469.884094238 25.7103 0 {} 0 0 0 102 {} 1.50419 0.03241 0.01802 ++ {0.0} {} {} 25.49032 0.12143 0.01658 ++ {0.0} {} -26.3418922424 -6.7999 0 {} 0 0 0 103 {} 1.52054 0.03447 0.05489 ++ {0.0} {} {} 25.12950 0.24893 0.14427 ++ {0.0} {} -251.960159302 -9.3469 0 {} 0 0 0 104 {} 0.92122 0.03131 0.06099 ++ {0.0} {} {} 24.99160 0.21002 0.39028 ++ {0.0} {} 1323.19335937 69.2159 0 {} 0 0 0 105 {} 2.01315 0.02966 0.04225 ++ {0.0} {} {} 24.91865 0.20785 0.27358 ++ {0.0} {} -328.806976318 -21.5457 0 {} 0 0 0 106 {} 2.06363 0.02727 0.04272 ++ {0.0} {} {} 24.79762 0.32355 0.49262 ++ {0.0} {} -753.055297852 -34.1598 0 {} 0 0 0 107 {} 1.44478 0.07124 0.10525 ++ {0.0} {} {} 24.79564 0.32684 0.55557 ++ {0.0} {} -2278.51489258 -35.7756 0 {} 0 0 0 108 {} 1.23036 0.04772 0.05311 ++ {0.0} {} {} 24.74060 0.31321 0.18015 ++ {0.0} {} -190.629669189 -8.5119 0 {} 0 0 0 109 {} 0.96865 0.03211 0.05013 ++ {0.0} {} {} 24.46277 0.23739 0.35845 ++ {0.0} {} 576.610046387 31.1271 0 {} 0 0 0 110 {} 0.86990 0.02512 0.05361 ++ {0.0} {} {} 23.44916 0.28483 0.50340 ++ {0.0} {} 1460.28417969 75.0359 0 {} 0 0 0 111 {} 2.20702 0.03251 0.03633 ++ {0.0} {} {} 23.23861 0.25355 0.27992 ++ {0.0} {} -257.207366943 -15.5144 0 {} 0 0 0 112 {} 1.22350 0.03080 0.07848 ++ {0.0} {} {} 21.86321 0.21906 0.36728 ++ {0.0} {} 1129.4855957 49.8789 0 {} 0 0 0 113 {} 1.18499 0.01678 0.04568 ++ {0.0} {} {} 21.75318 0.23674 0.33305 ++ {0.0} {} 525.367980957 27.5422 0 {} 0 0 0 114 {} 0.90027 0.03225 0.04717 ++ {0.0} {} {} 21.19908 0.29053 0.40936 ++ {0.0} {} 536.38861084 24.9723 0 {} 0 0 0 115 {} 0.91768 0.02819 0.03668 ++ {0.0} {} {} 20.77185 0.28581 0.37024 ++ {0.0} {} 320.869689941 18.4252 0 {} 0 0 0 116 {} 0.69355 0.02557 0.04622 ++ {0.0} {} {} 20.81754 0.21136 0.36894 ++ {0.0} {} 891.22869873 52.5772 0 {} 0 0 0 117 {} 1.44613 0.03056 0.02976 ++ {0.0} {} {} 19.40628 0.32586 0.31729 ++ {0.0} {} 215.008850098 12.8822 0 {} 0 0 0 118 {} 0.78202 0.02895 0.04959 ++ {0.0} {} {} 18.72058 0.24543 0.39352 ++ {0.0} {} 709.213195801 42.5007 0 {} 0 0 0 119 {} 1.04372 0.03161 0.04075 ++ {0.0} {} {} 18.23414 0.20235 0.26093 ++ {0.0} {} 307.252044678 20.3258 0 {} 0 0 0 120 {} 1.57922 0.02976 0.05000 ++ {0.0} {} {} 18.06977 0.23126 0.36572 ++ {0.0} {} 667.633911133 38.3847 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 4194.631 Hz . . . 4.773 . . 31015 4 2 . . N 15 HN . 'not observed' 1800 Hz . . . 119.147 . . 31015 4 stop_ save_ save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _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 ; Accessed via the Ponderosa Web client Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 N15 PV31_ccctocsy_nnh_S_031821.nv 3002.60205078 9650.18066406 1458.28405762 599.559020996 150.766998291 60.7599983215 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 7.93796 0.01932 0.05197 ++ {0.0} {} {} 74.39242 0.71881 0.83834 ++ {0.0} {} {} 130.80299 1.05100 1.19436 ++ {0.0} {} 4.47510004044 0.0762 0 {} 0 0 0 1 {} 7.90294 0.01578 0.02255 ++ {0.0} {} {} 74.41936 0.86549 0.82720 ++ {0.0} {} {} 130.74434 1.16185 1.11670 ++ {0.0} {} 1.58661735058 0.0529 0 {} 0 0 0 2 {} 7.93689 0.04312 0.05339 ++ {0.0} {} {} 11.89023 0.71881 0.83313 ++ {0.0} {} {} 130.74266 1.07400 1.19552 ++ {0.0} {} 4.5490655899 0.0751 0 {} 0 0 0 3 {} 8.04119 0.10311 0.07846 ++ {0.0} {} {} 74.40490 0.70142 0.52492 ++ {0.0} {} {} 130.07860 0.47752 0.29766 ++ {0.0} {} 1.54551446438 0.0415 0 {} 0 0 0 4 {} 8.04956 0.04078 0.05679 ++ {0.0} {} {} 11.91286 0.71696 0.47246 ++ {0.0} {} {} 130.07036 0.45148 0.24676 ++ {0.0} {} 0.776243686676 0.0393 0 {} 0 0 0 5 {} 8.00709 0.02566 0.03230 ++ {0.0} {} {} 11.89228 0.80172 0.55072 ++ {0.0} {} {} 130.16277 0.43922 0.23650 ++ {0.0} {} 0.784337520599 0.0391 0 {} 0 0 0 6 {} 8.05372 0.03102 0.05335 ++ {0.0} {} {} 55.43195 0.79477 1.36172 ++ {0.0} {} {} 127.33060 0.56607 1.23366 ++ {0.0} {} 8.90421485901 0.2855 0 {} 0 0 0 7 {} 8.05382 0.03027 0.07103 ++ {0.0} {} {} 43.13728 0.76016 1.44558 ++ {0.0} {} {} 127.33649 0.57700 1.41093 ++ {0.0} {} 20.4774036407 0.7469 0 {} 0 0 0 8 {} 8.05408 0.02936 0.05175 ++ {0.0} {} {} 31.13136 0.84297 1.41929 ++ {0.0} {} {} 127.33522 0.56742 1.21121 ++ {0.0} {} 7.5953669548 0.2547 0 {} 0 0 0 9 {} 8.05417 0.02877 0.03590 ++ {0.0} {} {} 26.52486 0.81280 1.08234 ++ {0.0} {} {} 127.32066 0.58750 0.79958 ++ {0.0} {} 2.85020112991 0.0894 0 {} 0 0 0 10 {} 8.03050 0.02844 0.03918 ++ {0.0} {} {} 36.21967 0.77490 1.01909 ++ {0.0} {} {} 126.96633 0.63409 0.90038 ++ {0.0} {} 2.61947154999 0.0899 0 {} 0 0 0 11 {} 8.35577 0.03305 0.00701 ++ {0.0} {} {} 55.65816 0.99062 0.27759 ++ {0.0} {} {} 125.77550 0.52501 0.09136 ++ {0.0} {} 0.106698930264 0.0313 0 {} 0 0 0 12 {} 8.35404 0.03175 0.03777 ++ {0.0} {} {} 32.79511 0.69119 0.83646 ++ {0.0} {} {} 125.77299 0.49202 0.60868 ++ {0.0} {} 1.88790118694 0.0749 0 {} 0 0 0 13 {} 8.23678 0.02705 0.03894 ++ {0.0} {} {} 33.58488 0.83758 1.18448 ++ {0.0} {} {} 125.15282 0.66805 1.01287 ++ {0.0} {} 2.88719201088 0.1060 0 {} 0 0 0 14 {} 6.08465 0.00818 0.00145 ++ {0.0} {} {} 18.19089 0.87313 0.18667 ++ {0.0} {} {} 124.78178 0.69141 0.12246 ++ {0.0} {} 0.0594163648784 0.0313 0 {} 0 0 0 15 {} 8.31925 0.04733 0.00846 ++ {0.0} {} {} 21.47184 0.76813 0.18536 ++ {0.0} {} {} 124.46205 0.55475 0.12357 ++ {0.0} {} 0.123079761863 0.0321 0 {} 0 0 0 16 {} 8.21591 0.05435 0.09607 ++ {0.0} {} {} 30.11891 0.85495 1.31929 ++ {0.0} {} {} 123.55823 0.54054 0.96638 ++ {0.0} {} 10.2578611374 0.1559 0 {} 0 0 0 17 {} 7.74331 0.02616 0.02437 ++ {0.0} {} {} 58.98190 0.74965 0.69796 ++ {0.0} {} {} 122.92351 0.68668 0.63142 ++ {0.0} {} 1.110481143 0.0529 0 {} 0 0 0 18 {} 8.17529 0.04619 0.06453 ++ {0.0} {} {} 56.26073 0.70036 1.09243 ++ {0.0} {} {} 122.90068 0.72297 1.21408 ++ {0.0} {} 7.1442990303 0.1498 0 {} 0 0 0 19 {} 8.03471 0.02104 0.00204 ++ {0.0} {} {} 38.59592 0.79195 0.07548 ++ {0.0} {} {} 122.79510 0.57505 0.04891 ++ {0.0} {} 0.0298326052725 0.0298 0 {} 0 0 0 20 {} 7.74152 0.03492 0.04988 ++ {0.0} {} {} 37.00870 0.65753 0.96244 ++ {0.0} {} {} 122.93343 0.65108 1.05607 ++ {0.0} {} 3.55895543098 0.1146 0 {} 0 0 0 21 {} 8.17360 0.03374 0.06755 ++ {0.0} {} {} 36.10548 0.79835 1.41124 ++ {0.0} {} {} 122.88814 0.70789 1.36666 ++ {0.0} {} 15.9432621002 0.3667 0 {} 0 0 0 22 {} 7.74482 0.03134 0.01793 ++ {0.0} {} {} 28.96156 0.74544 0.35322 ++ {0.0} {} {} 122.97009 0.62156 0.27838 ++ {0.0} {} 0.427976280451 0.0368 0 {} 0 0 0 23 {} 8.37450 0.01694 0.00711 ++ {0.0} {} {} 55.63504 0.86266 0.52390 ++ {0.0} {} {} 122.56240 0.72713 0.30845 ++ {0.0} {} 0.268832862377 0.0363 0 {} 0 0 0 24 {} 8.37313 0.03245 0.04442 ++ {0.0} {} {} 33.64580 0.82574 1.10438 ++ {0.0} {} {} 122.55685 0.73411 1.19246 ++ {0.0} {} 4.24321460724 0.1010 0 {} 0 0 0 25 {} 8.06109 0.03808 0.05616 ++ {0.0} {} {} 56.67676 0.81001 1.23994 ++ {0.0} {} {} 122.12680 0.78815 1.31020 ++ {0.0} {} 7.20209503174 0.1582 0 {} 0 0 0 26 {} 8.06179 0.03880 0.06950 ++ {0.0} {} {} 36.11180 0.81500 1.47322 ++ {0.0} {} {} 122.13466 0.77772 1.47787 ++ {0.0} {} 19.4222583771 0.3757 0 {} 0 0 0 27 {} 8.06129 0.03366 0.03380 ++ {0.0} {} {} 29.89926 0.83848 0.84119 ++ {0.0} {} {} 122.13768 0.86238 0.86636 ++ {0.0} {} 1.57135641575 0.0574 0 {} 0 0 0 28 {} 8.55672 0.03087 0.02844 ++ {0.0} {} {} 39.28333 0.65705 0.60875 ++ {0.0} {} {} 121.89024 0.55138 0.50864 ++ {0.0} {} 1.34071159363 0.0530 0 {} 0 0 0 29 {} 8.30032 0.04759 0.04796 ++ {0.0} {} {} 38.62523 0.80861 0.81401 ++ {0.0} {} {} 121.60828 0.51914 0.52413 ++ {0.0} {} 2.0816655159 0.0577 0 {} 0 0 0 30 {} 8.24584 0.02808 0.02660 ++ {0.0} {} {} 58.48109 0.71048 0.67028 ++ {0.0} {} {} 121.22327 0.49172 0.45876 ++ {0.0} {} 1.19947266579 0.0535 0 {} 0 0 0 31 {} 7.97487 0.02719 0.01837 ++ {0.0} {} {} 57.38795 0.88462 0.67092 ++ {0.0} {} {} 121.31666 0.49234 0.32403 ++ {0.0} {} 0.618708968163 0.0426 0 {} 0 0 0 32 {} 8.28933 0.01420 0.04802 ++ {0.0} {} {} 56.38770 0.86890 1.24596 ++ {0.0} {} {} 121.31681 0.55989 0.86306 ++ {0.0} {} 4.9879283905 0.1152 0 {} 0 0 0 33 {} 8.66481 0.03850 0.04560 ++ {0.0} {} {} 43.09939 0.74949 0.85193 ++ {0.0} {} {} 121.42226 0.74127 0.87569 ++ {0.0} {} 2.35959935188 0.0693 0 {} 0 0 0 34 {} 7.97499 0.02923 0.04292 ++ {0.0} {} {} 36.32847 0.78661 1.12702 ++ {0.0} {} {} 121.31007 0.55409 0.84961 ++ {0.0} {} 3.64943957329 0.1157 0 {} 0 0 0 35 {} 8.63468 0.02618 0.02786 ++ {0.0} {} {} 34.39206 0.79056 0.83370 ++ {0.0} {} {} 121.30387 0.56487 0.60956 ++ {0.0} {} 1.42888343334 0.0620 0 {} 0 0 0 36 {} 8.33534 0.03683 0.05261 ++ {0.0} {} {} 33.68159 0.82672 1.27470 ++ {0.0} {} {} 121.43265 0.67374 1.22377 ++ {0.0} {} 8.09294509888 0.1755 0 {} 0 0 0 37 {} 8.28899 0.04142 0.07515 ++ {0.0} {} {} 33.65611 0.86125 1.45299 ++ {0.0} {} {} 121.31171 0.56815 1.31788 ++ {0.0} {} 17.3373374939 0.3210 0 {} 0 0 0 38 {} 8.24679 0.03683 0.05261 ++ {0.0} {} {} 33.41011 0.87491 1.36464 ++ {0.0} {} {} 121.21520 0.51772 0.99482 ++ {0.0} {} 10.006775856 0.1704 0 {} 0 0 0 39 {} 8.29213 0.02560 0.02291 ++ {0.0} {} {} 28.92516 0.77414 0.70916 ++ {0.0} {} {} 121.32303 0.56719 0.49833 ++ {0.0} {} 0.828891575336 0.0509 0 {} 0 0 0 40 {} 8.24644 0.02447 0.01099 ++ {0.0} {} {} 27.90316 0.79222 0.40567 ++ {0.0} {} {} 121.22369 0.50885 0.19791 ++ {0.0} {} 0.454283893108 0.0355 0 {} 0 0 0 41 {} 8.15289 0.02149 0.02108 ++ {0.0} {} {} 58.43780 0.78056 0.76548 ++ {0.0} {} {} 120.96043 0.57292 0.56002 ++ {0.0} {} 1.06697440147 0.0559 0 {} 0 0 0 42 {} 8.35741 0.04735 0.06764 ++ {0.0} {} {} 56.92085 0.88962 1.19490 ++ {0.0} {} {} 121.01839 0.75337 1.07458 ++ {0.0} {} 6.96478700638 0.0974 0 {} 0 0 0 43 {} 8.49528 0.02667 0.02521 ++ {0.0} {} {} 56.52513 0.69997 0.66593 ++ {0.0} {} {} 121.05685 0.71728 0.68060 ++ {0.0} {} 1.18655884266 0.0543 0 {} 0 0 0 44 {} 8.49308 0.03017 0.05016 ++ {0.0} {} {} 43.12505 0.75709 1.16694 ++ {0.0} {} {} 121.04281 0.70658 1.20995 ++ {0.0} {} 4.80365228653 0.1617 0 {} 0 0 0 45 {} 8.14629 0.02800 0.00456 ++ {0.0} {} {} 41.94877 0.77080 0.16652 ++ {0.0} {} {} 121.10635 0.64786 0.12622 ++ {0.0} {} 0.116125017405 0.0316 0 {} 0 0 0 46 {} 8.30446 0.04386 0.05064 ++ {0.0} {} {} 41.08567 0.80713 0.95676 ++ {0.0} {} {} 120.99151 0.65928 0.80439 ++ {0.0} {} 3.09103417397 0.0733 0 {} 0 0 0 47 {} 7.97829 0.04101 0.05006 ++ {0.0} {} {} 38.32031 0.76896 0.92766 ++ {0.0} {} {} 121.04733 0.71062 0.88954 ++ {0.0} {} 3.24427580833 0.0751 0 {} 0 0 0 48 {} 8.35690 0.03683 0.05261 ++ {0.0} {} {} 36.18622 0.78336 1.31385 ++ {0.0} {} {} 121.04377 0.81672 1.51819 ++ {0.0} {} 14.5175600052 0.2494 0 {} 0 0 0 49 {} 8.15420 0.03218 0.05731 ++ {0.0} {} {} 33.33848 0.84798 1.27511 ++ {0.0} {} {} 120.96393 0.57363 1.05225 ++ {0.0} {} 5.67268228531 0.1446 0 {} 0 0 0 50 {} 8.49653 0.02843 0.01824 ++ {0.0} {} {} 30.43411 0.80261 0.55690 ++ {0.0} {} {} 121.07082 0.67892 0.40842 ++ {0.0} {} 0.587244510651 0.0409 0 {} 0 0 0 51 {} 8.35970 0.01243 0.01573 ++ {0.0} {} {} 29.98018 0.75094 0.29053 ++ {0.0} {} {} 121.02042 0.73708 0.28124 ++ {0.0} {} 0.191580548882 0.0353 0 {} 0 0 0 52 {} 8.31581 0.01404 0.02782 ++ {0.0} {} {} 30.01318 0.71824 0.63765 ++ {0.0} {} {} 120.85911 0.51518 0.45909 ++ {0.0} {} 1.35649204254 0.0515 0 {} 0 0 0 53 {} 8.15377 0.02337 0.01834 ++ {0.0} {} {} 27.88877 0.78571 0.62776 ++ {0.0} {} {} 120.95760 0.51787 0.36895 ++ {0.0} {} 0.613455235958 0.0444 0 {} 0 0 0 54 {} 8.18326 0.02774 0.03154 ++ {0.0} {} {} 60.05127 0.72999 0.83935 ++ {0.0} {} {} 120.75314 0.49357 0.57711 ++ {0.0} {} 1.45546782017 0.0688 0 {} 0 0 0 55 {} 8.77091 0.02819 0.03057 ++ {0.0} {} {} 59.27997 0.72663 0.79721 ++ {0.0} {} {} 120.66213 0.68374 0.75593 ++ {0.0} {} 1.45530593395 0.0637 0 {} 0 0 0 56 {} 8.31375 0.03350 0.05288 ++ {0.0} {} {} 57.10978 0.81760 1.17087 ++ {0.0} {} {} 120.79475 0.67625 1.23754 ++ {0.0} {} 6.5638628006 0.1239 0 {} 0 0 0 57 {} 8.20793 0.02955 0.03094 ++ {0.0} {} {} 55.40410 0.86970 0.91202 ++ {0.0} {} {} 120.62914 0.70880 0.75795 ++ {0.0} {} 2.04413676262 0.0614 0 {} 0 0 0 58 {} 8.11048 0.03166 0.05132 ++ {0.0} {} {} 46.84581 0.80016 1.26366 ++ {0.0} {} {} 120.65424 0.69222 1.18570 ++ {0.0} {} 4.74384689331 0.1559 0 {} 0 0 0 59 {} 8.13390 0.03990 0.06746 ++ {0.0} {} {} 45.49836 0.61614 0.99716 ++ {0.0} {} {} 120.65164 0.69816 1.20942 ++ {0.0} {} 6.24923563004 0.1651 0 {} 0 0 0 60 {} 8.27037 0.05983 0.06581 ++ {0.0} {} {} 45.10162 0.79414 0.85449 ++ {0.0} {} {} 120.74662 0.59064 0.65382 ++ {0.0} {} 3.23108005524 0.0640 0 {} 0 0 0 61 {} 8.20933 0.04383 0.05192 ++ {0.0} {} {} 42.30854 0.72756 0.94061 ++ {0.0} {} {} 120.56870 0.56254 0.75083 ++ {0.0} {} 3.10487508774 0.0859 0 {} 0 0 0 62 {} 8.76746 0.02909 0.05527 ++ {0.0} {} {} 36.28025 0.66392 1.05632 ++ {0.0} {} {} 120.64807 0.66055 1.16163 ++ {0.0} {} 5.05411577225 0.1643 0 {} 0 0 0 63 {} 8.31348 0.03948 0.10692 ++ {0.0} {} {} 36.20887 0.77450 1.37599 ++ {0.0} {} {} 120.80897 0.71790 1.23754 ++ {0.0} {} 22.6167831421 0.2775 0 {} 0 0 0 64 {} 8.18516 0.03063 0.05381 ++ {0.0} {} {} 36.15505 0.83458 1.35977 ++ {0.0} {} {} 120.73812 0.56308 1.15645 ++ {0.0} {} 7.01514148712 0.2004 0 {} 0 0 0 65 {} 8.18451 0.02822 0.03074 ++ {0.0} {} {} 29.16099 0.78145 0.84124 ++ {0.0} {} {} 120.75649 0.55710 0.61960 ++ {0.0} {} 1.51194941998 0.0643 0 {} 0 0 0 66 {} 8.76850 0.02495 0.02421 ++ {0.0} {} {} 28.96117 0.74345 0.72444 ++ {0.0} {} {} 120.65008 0.67396 0.65453 ++ {0.0} {} 1.09223914146 0.0555 0 {} 0 0 0 67 {} 8.21217 0.03347 0.01793 ++ {0.0} {} {} 26.81304 0.64724 0.23465 ++ {0.0} {} {} 120.57513 0.63069 0.21971 ++ {0.0} {} 0.181829214096 0.0346 0 {} 0 0 0 68 {} 8.21305 0.03453 0.03879 ++ {0.0} {} {} 24.70135 0.76274 0.86008 ++ {0.0} {} {} 120.56145 0.57989 0.67092 ++ {0.0} {} 2.13405966759 0.0678 0 {} 0 0 0 69 {} 8.20990 0.02671 0.01962 ++ {0.0} {} {} 23.26818 0.60822 0.40087 ++ {0.0} {} {} 120.54454 0.55480 0.37070 ++ {0.0} {} 0.505522668362 0.0429 0 {} 0 0 0 70 {} 8.07334 0.02246 0.00496 ++ {0.0} {} {} 58.00326 0.71447 0.14541 ++ {0.0} {} {} 119.81757 0.53466 0.10772 ++ {0.0} {} 0.119187273085 0.0318 0 {} 0 0 0 71 {} 8.27728 0.04504 0.05808 ++ {0.0} {} {} 57.36494 0.87577 1.20729 ++ {0.0} {} {} 119.76254 0.50705 0.74135 ++ {0.0} {} 5.23648881912 0.1062 0 {} 0 0 0 72 {} 8.06837 0.03096 0.01975 ++ {0.0} {} {} 41.95998 0.73022 0.33905 ++ {0.0} {} {} 119.88148 0.72408 0.31438 ++ {0.0} {} 0.198365777731 0.0365 0 {} 0 0 0 73 {} 8.27727 0.04833 0.08879 ++ {0.0} {} {} 36.29818 0.68756 1.17596 ++ {0.0} {} {} 119.72999 0.83446 1.71047 ++ {0.0} {} 20.5940151215 0.2357 0 {} 0 0 0 74 {} 8.06995 0.03148 0.02666 ++ {0.0} {} {} 32.57539 0.86241 0.74898 ++ {0.0} {} {} 119.88779 0.80962 0.67901 ++ {0.0} {} 1.27845704556 0.0489 0 {} 0 0 0 75 {} 8.27656 0.04845 0.04078 ++ {0.0} {} {} 29.55138 0.66059 0.47690 ++ {0.0} {} {} 119.77248 0.54137 0.36886 ++ {0.0} {} 1.06664896011 0.0433 0 {} 0 0 0 76 {} 8.07336 0.02476 0.00775 ++ {0.0} {} {} 24.91258 0.77091 0.24731 ++ {0.0} {} {} 119.88132 0.77318 0.20549 ++ {0.0} {} 0.117142662406 0.0329 0 {} 0 0 0 77 {} 7.99963 0.02997 0.02696 ++ {0.0} {} {} 59.25673 0.69835 0.59304 ++ {0.0} {} {} 119.46510 0.59880 0.50069 ++ {0.0} {} 1.26093971729 0.0491 0 {} 0 0 0 78 {} 8.38810 0.02454 0.02773 ++ {0.0} {} {} 58.85423 0.80826 0.90460 ++ {0.0} {} {} 119.63762 0.57092 0.66571 ++ {0.0} {} 1.58797383308 0.0685 0 {} 0 0 0 79 {} 7.21420 0.03737 0.03306 ++ {0.0} {} {} 56.04243 0.76527 0.67136 ++ {0.0} {} {} 119.48857 0.64079 0.55477 ++ {0.0} {} 1.22462379932 0.0504 0 {} 0 0 0 80 {} 7.99790 0.02835 0.03754 ++ {0.0} {} {} 36.46475 0.78963 1.03185 ++ {0.0} {} {} 119.51934 0.71962 0.98038 ++ {0.0} {} 2.47000527382 0.0882 0 {} 0 0 0 81 {} 8.38884 0.03025 0.04903 ++ {0.0} {} {} 35.66950 0.82575 1.28094 ++ {0.0} {} {} 119.64827 0.51133 0.92688 ++ {0.0} {} 6.10073661804 0.1767 0 {} 0 0 0 82 {} 7.21482 0.04323 0.06327 ++ {0.0} {} {} 33.57197 0.79158 1.19697 ++ {0.0} {} {} 119.48456 0.58916 1.02075 ++ {0.0} {} 5.73097467422 0.1354 0 {} 0 0 0 83 {} 7.97347 0.02959 0.02353 ++ {0.0} {} {} 32.27135 0.79150 0.59798 ++ {0.0} {} {} 119.37518 0.52111 0.37548 ++ {0.0} {} 1.11884188652 0.0447 0 {} 0 0 0 84 {} 7.99486 0.02653 0.00636 ++ {0.0} {} {} 29.16195 0.75703 0.19714 ++ {0.0} {} {} 119.46064 0.54670 0.11660 ++ {0.0} {} 0.0616257563233 0.0320 0 {} 0 0 0 85 {} 8.39027 0.02547 0.02087 ++ {0.0} {} {} 28.97692 0.74475 0.61569 ++ {0.0} {} {} 119.63361 0.61300 0.48466 ++ {0.0} {} 0.865552842617 0.0472 0 {} 0 0 0 86 {} 8.30336 0.02582 0.03975 ++ {0.0} {} {} 17.87155 0.87944 1.26813 ++ {0.0} {} {} 119.11230 0.62032 1.03437 ++ {0.0} {} 3.49068069458 0.1234 0 {} 0 0 0 87 {} 8.11027 0.02858 0.00914 ++ {0.0} {} {} 58.92509 0.77689 0.28174 ++ {0.0} {} {} 118.80360 0.64465 0.19866 ++ {0.0} {} 0.15700827539 0.0338 0 {} 0 0 0 88 {} 8.11237 0.02710 0.00342 ++ {0.0} {} {} 41.89403 0.78026 0.12866 ++ {0.0} {} {} 118.79428 0.75274 0.09437 ++ {0.0} {} 0.0607329495251 0.0305 0 {} 0 0 0 89 {} 8.10566 0.02246 0.01340 ++ {0.0} {} {} 32.66191 0.87648 0.63255 ++ {0.0} {} {} 118.78614 0.74668 0.45646 ++ {0.0} {} 0.426476418972 0.0411 0 {} 0 0 0 90 {} 8.10699 0.02252 0.00939 ++ {0.0} {} {} 24.65929 0.79505 0.30668 ++ {0.0} {} {} 118.79192 0.70515 0.21619 ++ {0.0} {} 0.164985954762 0.0337 0 {} 0 0 0 91 {} 7.77796 0.02924 0.04358 ++ {0.0} {} {} 39.17116 0.82457 1.05695 ++ {0.0} {} {} 118.43084 0.69786 1.00813 ++ {0.0} {} 2.87369155884 0.0917 0 {} 0 0 0 92 {} 8.35668 0.02609 0.02703 ++ {0.0} {} {} 36.90359 0.84132 0.86755 ++ {0.0} {} {} 118.48708 0.53613 0.55986 ++ {0.0} {} 1.36483931541 0.0598 0 {} 0 0 0 93 {} 8.49035 0.02783 0.02025 ++ {0.0} {} {} 52.14248 0.83043 0.61861 ++ {0.0} {} {} 117.37935 0.56965 0.36258 ++ {0.0} {} 0.646447956562 0.0419 0 {} 0 0 0 94 {} 8.48993 0.02829 0.04025 ++ {0.0} {} {} 40.53651 0.61515 0.87511 ++ {0.0} {} {} 117.40711 0.53538 0.77166 ++ {0.0} {} 2.76372218132 0.1023 0 {} 0 0 0 95 {} 8.25341 0.02803 0.04339 ++ {0.0} {} {} 30.34011 0.84475 1.30757 ++ {0.0} {} {} 116.77645 0.52135 0.85677 ++ {0.0} {} 4.4101228714 0.1432 0 {} 0 0 0 96 {} 8.82068 0.03797 0.04174 ++ {0.0} {} {} 42.92025 0.76698 0.83419 ++ {0.0} {} {} 116.70202 0.50008 0.56372 ++ {0.0} {} 2.12080049515 0.0655 0 {} 0 0 0 97 {} 8.02126 0.03364 0.04101 ++ {0.0} {} {} 38.24561 0.71452 0.90195 ++ {0.0} {} {} 116.39908 0.49360 0.62963 ++ {0.0} {} 2.46432161331 0.0789 0 {} 0 0 0 98 {} 7.76098 0.02770 0.02534 ++ {0.0} {} {} 58.22686 0.67846 0.61535 ++ {0.0} {} {} 116.15838 0.72087 0.64343 ++ {0.0} {} 1.1353700161 0.0516 0 {} 0 0 0 99 {} 7.46564 0.03173 0.03578 ++ {0.0} {} {} 36.95129 0.82168 0.92044 ++ {0.0} {} {} 116.01770 0.50304 0.57424 ++ {0.0} {} 1.71110343933 0.0665 0 {} 0 0 0 100 {} 7.76039 0.03044 0.04943 ++ {0.0} {} {} 34.11710 0.83655 1.25061 ++ {0.0} {} {} 116.19559 0.62860 1.14359 ++ {0.0} {} 4.46016168594 0.1467 0 {} 0 0 0 101 {} 7.75661 0.02833 0.02239 ++ {0.0} {} {} 27.65888 0.81932 0.66804 ++ {0.0} {} {} 116.19839 0.64557 0.47488 ++ {0.0} {} 0.792973220348 0.0452 0 {} 0 0 0 102 {} 7.40530 0.02479 0.00288 ++ {0.0} {} {} 58.36911 0.79702 0.10557 ++ {0.0} {} {} 110.19454 0.70935 0.07413 ++ {0.0} {} 0.0301387738436 0.0301 0 {} 0 0 0 103 {} 7.40458 0.02358 0.01782 ++ {0.0} {} {} 32.54102 0.75205 0.51873 ++ {0.0} {} {} 110.18943 0.66023 0.43283 ++ {0.0} {} 0.454882264137 0.0425 0 {} 0 0 0 104 {} 8.32537 0.02456 0.01150 ++ {0.0} {} {} 31.94562 0.73387 0.32542 ++ {0.0} {} {} 109.91906 0.53341 0.21827 ++ {0.0} {} 0.25915697217 0.0359 0 {} 0 0 0 105 {} 8.29017 0.02315 0.01439 ++ {0.0} {} {} 32.40221 0.84251 0.59925 ++ {0.0} {} {} 109.09375 0.64440 0.37821 ++ {0.0} {} 0.612625420094 0.0404 0 {} 0 0 0 106 {} 7.39240 0.03683 0.05261 ++ {0.0} {} {} 74.41143 0.81075 0.18865 ++ {0.0} {} {} 107.89835 0.68132 0.11996 ++ {0.0} {} 0.221339091659 0.0313 0 {} 0 0 0 107 {} 7.30283 0.01914 0.01497 ++ {0.0} {} {} 74.40751 0.68270 0.19517 ++ {0.0} {} {} 107.85587 0.70594 0.16089 ++ {0.0} {} 0.089534945786 0.0322 0 {} 0 0 0 108 {} 7.23516 0.04735 0.06764 ++ {0.0} {} {} 74.37349 0.72998 0.20656 ++ {0.0} {} {} 107.86604 0.67392 0.14661 ++ {0.0} {} 0.298793554306 0.0321 0 {} 0 0 0 109 {} 7.28770 0.02630 0.03758 ++ {0.0} {} {} 11.87964 0.71209 0.16391 ++ {0.0} {} {} 107.89713 0.72048 0.13146 ++ {0.0} {} 0.20134191215 0.0314 0 {} 0 0 0 110 {} 7.26021 0.07652 0.10932 ++ {0.0} {} {} 11.84725 0.73830 0.51466 ++ {0.0} {} {} 107.93317 0.68877 0.42998 ++ {0.0} {} 1.88145112991 0.0415 0 {} 0 0 0 111 {} 7.19863 0.02916 0.02117 ++ {0.0} {} {} 11.87719 0.84628 0.28293 ++ {0.0} {} {} 107.95219 0.59748 0.14066 ++ {0.0} {} 0.287069827318 0.0324 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 5580.357 Hz . . . 4.787 . . 31015 5 2 . . H 1 H . 'not observed' 7999.600 Hz . . . 4.773 . . 31015 5 3 . . N 15 N . 'not observed' 1945.431 Hz . . . 119.150 . . 31015 5 stop_ save_ save_spectral_peak_list_6 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_6 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 6 _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 '3D 1H-13C NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _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 ; Accessed via the Ponderosa Web client Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 N15 PV31_best_trosy_hncacb_S_031621.nv 3006.69824219 9648.51367187 1458.07104492 599.559020996 150.783996582 60.7599983215 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 7.96486 0.02516 0.01748 ++ {0.0} {} {} 42.32553 0.66706 0.46664 ++ {0.0} {} {} 129.04175 0.06245 0.04337 ++ {0.0} {} 0.11900664866 0.0255 0 {} 0 0 0 1 {} 7.96234 0.02781 0.06624 ++ {0.0} {} {} 56.02756 0.64232 0.91760 ++ {0.0} {} {} 128.08795 0.58034 1.40968 ++ {0.0} {} 9.88136482239 0.6812 0 {} 0 0 0 2 {} 7.96925 0.02132 0.02608 ++ {0.0} {} {} 58.13881 0.63767 0.74749 ++ {0.0} {} {} 127.82996 0.58347 0.71402 ++ {0.0} {} 0.458305954933 0.0428 0 {} 0 0 0 3 {} 8.16177 0.01968 0.01773 ++ {0.0} {} {} 59.52142 0.48131 0.43357 ++ {0.0} {} {} 125.98684 0.60254 0.54278 ++ {0.0} {} 0.227364689112 0.0302 0 {} 0 0 0 4 {} 8.16058 0.02955 0.06277 ++ {0.0} {} {} 56.25115 0.49270 1.00434 ++ {0.0} {} {} 125.97646 0.54596 1.17949 ++ {0.0} {} 2.20043158531 0.1509 0 {} 0 0 0 5 {} 6.55054 0.02969 0.00246 ++ {0.0} {} {} 32.60342 0.62938 0.05682 ++ {0.0} {} {} 124.01014 0.81773 0.06957 ++ {0.0} {} 0.0173322074115 0.0173 0 {} 0 0 0 6 {} 8.10872 0.04615 0.07416 ++ {0.0} {} {} 56.55363 0.58971 0.97507 ++ {0.0} {} {} 123.66025 0.69757 1.19944 ++ {0.0} {} 1.62598693371 0.0896 0 {} 0 0 0 7 {} 8.11009 0.04678 0.08473 ++ {0.0} {} {} 54.12066 0.66534 1.28774 ++ {0.0} {} {} 123.65651 0.67466 1.35359 ++ {0.0} {} 4.7347111702 0.2752 0 {} 0 0 0 8 {} 7.65966 0.03178 0.03875 ++ {0.0} {} {} 59.32718 0.64282 0.77235 ++ {0.0} {} {} 123.67452 0.65030 0.81385 ++ {0.0} {} 0.506657123566 0.0444 0 {} 0 0 0 9 {} 7.65934 0.03668 0.05633 ++ {0.0} {} {} 58.07051 0.62060 0.99707 ++ {0.0} {} {} 123.71556 0.53344 0.97225 ++ {0.0} {} 1.32828116417 0.0957 0 {} 0 0 0 10 {} 8.47856 0.03261 0.03443 ++ {0.0} {} {} 53.85996 0.76790 0.80668 ++ {0.0} {} {} 122.77386 0.51172 0.54942 ++ {0.0} {} 0.408466160297 0.0359 0 {} 0 0 0 11 {} 8.47997 0.03959 0.06881 ++ {0.0} {} {} 52.43066 0.58526 1.02756 ++ {0.0} {} {} 122.72512 0.46284 0.80208 ++ {0.0} {} 2.26248121262 0.1244 0 {} 0 0 0 12 {} 7.99582 0.04762 0.08116 ++ {0.0} {} {} 56.90670 0.66095 1.08089 ++ {0.0} {} {} 123.05072 0.56916 1.27696 ++ {0.0} {} 3.58287525177 0.1451 0 {} 0 0 0 13 {} 7.98952 0.03783 0.11617 ++ {0.0} {} {} 55.60089 0.64685 1.27092 ++ {0.0} {} {} 122.92948 0.72856 1.44220 ++ {0.0} {} 6.09627771378 0.2854 0 {} 0 0 0 14 {} 7.93230 0.03910 0.02172 ++ {0.0} {} {} 77.10667 0.59247 0.28948 ++ {0.0} {} {} 122.84821 0.65972 0.30709 ++ {0.0} {} 0.190356597304 0.0217 0 {} 0 0 0 15 {} 7.93325 0.03030 0.03904 ++ {0.0} {} {} 24.88384 0.61622 0.71724 ++ {0.0} {} {} 122.87761 0.75666 0.92611 ++ {0.0} {} 0.47133243084 0.0422 0 {} 0 0 0 16 {} 8.24136 0.02526 0.01306 ++ {0.0} {} {} 54.64680 0.62144 0.32553 ++ {0.0} {} {} 122.40055 0.55657 0.28780 ++ {0.0} {} 0.192590564489 0.0224 0 {} 0 0 0 17 {} 7.84273 0.02236 0.00944 ++ {0.0} {} {} 61.47701 0.41230 0.17400 ++ {0.0} {} {} 122.40829 0.56554 0.23867 ++ {0.0} {} 0.145196199417 0.0211 0 {} 0 0 0 18 {} 7.84750 0.03510 0.07215 ++ {0.0} {} {} 59.17836 0.56038 1.06644 ++ {0.0} {} {} 122.40340 0.52340 1.21646 ++ {0.0} {} 2.87505698204 0.1824 0 {} 0 0 0 19 {} 6.94219 0.04134 0.07267 ++ {0.0} {} {} 55.88368 0.65754 0.96183 ++ {0.0} {} {} 122.43558 0.56191 1.03020 ++ {0.0} {} 1.58094596863 0.0872 0 {} 0 0 0 20 {} 6.93762 0.03408 0.00594 ++ {0.0} {} {} 61.33129 0.71394 0.14275 ++ {0.0} {} {} 122.47405 0.58301 0.09866 ++ {0.0} {} 0.0181498359889 0.0181 0 {} 0 0 0 21 {} 8.58604 0.03996 0.02462 ++ {0.0} {} {} 57.63220 0.61636 0.32676 ++ {0.0} {} {} 122.15678 0.64298 0.33543 ++ {0.0} {} 0.127431228757 0.0225 0 {} 0 0 0 22 {} 8.55956 0.04113 0.06496 ++ {0.0} {} {} 61.39349 0.61756 0.93694 ++ {0.0} {} {} 122.06799 0.56808 1.06756 ++ {0.0} {} 1.5376714468 0.0940 0 {} 0 0 0 23 {} 8.55721 0.01923 0.00972 ++ {0.0} {} {} 58.70415 0.66603 0.31140 ++ {0.0} {} {} 122.14641 0.66190 0.33458 ++ {0.0} {} 0.0760187283158 0.0222 0 {} 0 0 0 24 {} 8.17223 0.02536 0.05256 ++ {0.0} {} {} 59.49358 0.56425 0.99320 ++ {0.0} {} {} 122.07564 0.59639 1.17868 ++ {0.0} {} 1.8670899868 0.0984 0 {} 0 0 0 25 {} 8.03738 0.03799 0.02941 ++ {0.0} {} {} 62.61848 0.65286 0.50062 ++ {0.0} {} {} 122.14317 0.65105 0.44768 ++ {0.0} {} 0.280369579792 0.0253 0 {} 0 0 0 26 {} 8.04560 0.01949 0.00752 ++ {0.0} {} {} 53.84389 0.59966 0.23832 ++ {0.0} {} {} 122.24753 0.66222 0.25537 ++ {0.0} {} 0.120704978704 0.0206 0 {} 0 0 0 27 {} 8.41747 0.03139 0.05766 ++ {0.0} {} {} 57.68515 0.72543 1.28760 ++ {0.0} {} {} 121.82435 0.61342 1.11896 ++ {0.0} {} 1.62182116508 0.0782 0 {} 0 0 0 28 {} 8.25528 0.02942 0.06212 ++ {0.0} {} {} 60.33777 0.66916 0.98284 ++ {0.0} {} {} 121.90948 0.50993 1.02733 ++ {0.0} {} 2.10624480247 0.1226 0 {} 0 0 0 29 {} 8.24119 0.07680 0.14962 ++ {0.0} {} {} 57.11966 0.86745 1.75403 ++ {0.0} {} {} 121.73376 0.86829 1.77889 ++ {0.0} {} 25.0533351898 0.3362 0 {} 0 0 0 30 {} 8.07227 0.03291 0.05503 ++ {0.0} {} {} 60.55092 0.56970 0.91901 ++ {0.0} {} {} 121.65058 0.48088 0.74422 ++ {0.0} {} 1.42396855354 0.0735 0 {} 0 0 0 31 {} 8.06610 0.03531 0.04353 ++ {0.0} {} {} 56.97818 0.44697 0.57693 ++ {0.0} {} {} 121.73972 0.76308 1.00105 ++ {0.0} {} 0.767310738564 0.0460 0 {} 0 0 0 32 {} 7.91348 0.02699 0.02750 ++ {0.0} {} {} 61.40833 0.58885 0.59822 ++ {0.0} {} {} 121.83679 0.56949 0.58017 ++ {0.0} {} 0.357250124216 0.0339 0 {} 0 0 0 33 {} 7.91586 0.03656 0.07293 ++ {0.0} {} {} 58.41080 0.66456 1.33506 ++ {0.0} {} {} 121.80901 0.62332 1.25178 ++ {0.0} {} 2.89925193787 0.1460 0 {} 0 0 0 34 {} 8.69240 0.03160 0.06798 ++ {0.0} {} {} 58.79212 0.77589 1.13878 ++ {0.0} {} {} 121.44424 0.60368 1.24379 ++ {0.0} {} 2.51064825058 0.1489 0 {} 0 0 0 35 {} 8.14691 0.04525 0.10331 ++ {0.0} {} {} 56.57562 0.66121 1.53456 ++ {0.0} {} {} 121.43021 0.67428 1.42233 ++ {0.0} {} 11.5041208267 0.3971 0 {} 0 0 0 36 {} 8.10853 0.03508 0.06833 ++ {0.0} {} {} 59.58316 0.75715 1.18680 ++ {0.0} {} {} 121.54446 0.49311 1.14792 ++ {0.0} {} 3.22818541527 0.1922 0 {} 0 0 0 37 {} 8.03677 0.02929 0.07085 ++ {0.0} {} {} 58.33867 0.68143 1.25518 ++ {0.0} {} {} 121.45853 0.60081 1.29738 ++ {0.0} {} 3.59886026382 0.1702 0 {} 0 0 0 38 {} 8.03679 0.02982 0.04725 ++ {0.0} {} {} 47.11248 0.63365 0.85760 ++ {0.0} {} {} 121.47517 0.58567 0.89881 ++ {0.0} {} 0.78482478857 0.0627 0 {} 0 0 0 39 {} 8.39130 0.03466 0.05751 ++ {0.0} {} {} 56.86809 0.67900 1.01157 ++ {0.0} {} {} 120.66051 0.65269 1.16568 ++ {0.0} {} 1.65669226646 0.0949 0 {} 0 0 0 40 {} 8.38541 0.02891 0.02576 ++ {0.0} {} {} 63.69124 0.52197 0.46518 ++ {0.0} {} {} 120.64809 0.67508 0.60164 ++ {0.0} {} 0.300424158573 0.0300 0 {} 0 0 0 41 {} 7.99658 0.02905 0.06211 ++ {0.0} {} {} 57.65142 0.64401 1.10213 ++ {0.0} {} {} 120.64515 0.67789 1.31842 ++ {0.0} {} 2.69087672234 0.1803 0 {} 0 0 0 42 {} 7.83360 0.02638 0.01400 ++ {0.0} {} {} 58.36924 0.78418 0.51882 ++ {0.0} {} {} 120.71486 0.63731 0.33820 ++ {0.0} {} 0.154089540243 0.0226 0 {} 0 0 0 43 {} 8.32628 0.03918 0.05037 ++ {0.0} {} {} 65.12517 0.65761 0.81814 ++ {0.0} {} {} 120.30692 0.66815 0.90662 ++ {0.0} {} 0.747290432453 0.0486 0 {} 0 0 0 44 {} 8.31551 0.04015 0.07903 ++ {0.0} {} {} 59.03498 1.02387 1.80084 ++ {0.0} {} {} 120.37591 0.53512 1.31625 ++ {0.0} {} 5.82757997513 0.2380 0 {} 0 0 0 45 {} 7.90209 0.03276 0.06801 ++ {0.0} {} {} 58.71158 0.54750 1.04974 ++ {0.0} {} {} 120.13976 0.53267 1.23522 ++ {0.0} {} 3.60732960701 0.1755 0 {} 0 0 0 46 {} 7.14155 0.02813 0.01743 ++ {0.0} {} {} 56.34954 0.69231 0.49522 ++ {0.0} {} {} 120.21078 0.60213 0.37315 ++ {0.0} {} 0.15401814878 0.0241 0 {} 0 0 0 47 {} 7.14347 0.04098 0.06468 ++ {0.0} {} {} 53.82758 0.68656 1.03067 ++ {0.0} {} {} 120.27199 0.68492 1.13430 ++ {0.0} {} 1.45625829697 0.0805 0 {} 0 0 0 48 {} 8.22786 0.02631 0.05388 ++ {0.0} {} {} 59.33109 0.64685 0.99264 ++ {0.0} {} {} 119.89957 0.69490 1.23933 ++ {0.0} {} 1.34153819084 0.1197 0 {} 0 0 0 49 {} 8.03509 0.02690 0.05920 ++ {0.0} {} {} 60.74169 0.48453 0.97906 ++ {0.0} {} {} 119.54890 0.65669 1.23938 ++ {0.0} {} 1.90920174122 0.1335 0 {} 0 0 0 50 {} 8.03718 0.02467 0.01870 ++ {0.0} {} {} 59.29282 0.52378 0.39711 ++ {0.0} {} {} 119.49442 0.54596 0.41393 ++ {0.0} {} 0.16719609499 0.0268 0 {} 0 0 0 51 {} 7.79231 0.02942 0.05233 ++ {0.0} {} {} 59.87166 0.68602 1.13716 ++ {0.0} {} {} 119.43739 0.56971 1.20155 ++ {0.0} {} 1.7088009119 0.1196 0 {} 0 0 0 52 {} 7.79297 0.02935 0.02668 ++ {0.0} {} {} 58.06477 0.60874 0.55722 ++ {0.0} {} {} 119.45639 0.52682 0.47880 ++ {0.0} {} 0.258462011814 0.0305 0 {} 0 0 0 53 {} 8.27671 0.02588 0.04296 ++ {0.0} {} {} 61.22034 0.51167 0.91162 ++ {0.0} {} {} 119.21976 0.55522 0.86934 ++ {0.0} {} 0.904393076897 0.0692 0 {} 0 0 0 54 {} 7.70479 0.02718 0.05252 ++ {0.0} {} {} 59.51112 0.51287 0.99275 ++ {0.0} {} {} 119.20648 0.61383 1.23509 ++ {0.0} {} 1.8472481966 0.1137 0 {} 0 0 0 55 {} 8.41851 0.02505 0.04989 ++ {0.0} {} {} 60.34398 0.64685 0.93359 ++ {0.0} {} {} 118.27019 0.50253 0.80279 ++ {0.0} {} 1.18174958229 0.0826 0 {} 0 0 0 56 {} 8.41228 0.02600 0.03673 ++ {0.0} {} {} 52.39666 0.64206 0.82670 ++ {0.0} {} {} 118.25888 0.49977 0.66850 ++ {0.0} {} 0.674955248833 0.0502 0 {} 0 0 0 57 {} 8.17463 0.02899 0.07148 ++ {0.0} {} {} 58.52644 0.52089 1.04242 ++ {0.0} {} {} 117.53855 0.53758 1.24272 ++ {0.0} {} 2.58892893791 0.1653 0 {} 0 0 0 58 {} 8.17365 0.02295 0.02647 ++ {0.0} {} {} 60.33213 0.65736 0.74079 ++ {0.0} {} {} 117.39473 0.54653 0.63036 ++ {0.0} {} 0.458109170198 0.0392 0 {} 0 0 0 59 {} 7.94807 0.03453 0.05671 ++ {0.0} {} {} 61.42445 0.71275 1.28285 ++ {0.0} {} {} 117.18195 0.56346 1.14154 ++ {0.0} {} 1.74179232121 0.1068 0 {} 0 0 0 60 {} 7.68483 0.03738 0.04371 ++ {0.0} {} {} 58.53872 0.60203 0.74175 ++ {0.0} {} {} 117.02840 0.50388 0.61268 ++ {0.0} {} 0.5827049613 0.0424 0 {} 0 0 0 61 {} 7.68431 0.03468 0.06568 ++ {0.0} {} {} 57.41988 0.56898 1.00313 ++ {0.0} {} {} 116.99752 0.52960 1.14318 ++ {0.0} {} 2.0594432354 0.1469 0 {} 0 0 0 62 {} 7.39597 0.03453 0.05259 ++ {0.0} {} {} 58.69408 0.56949 0.94239 ++ {0.0} {} {} 116.83210 0.63537 1.16065 ++ {0.0} {} 1.23320353031 0.0814 0 {} 0 0 0 63 {} 7.84674 0.03166 0.03890 ++ {0.0} {} {} 52.36372 0.82813 0.94829 ++ {0.0} {} {} 115.86211 0.56698 0.69926 ++ {0.0} {} 0.720610976219 0.0433 0 {} 0 0 0 64 {} 7.84351 0.02447 0.03209 ++ {0.0} {} {} 24.65192 0.58755 0.74026 ++ {0.0} {} {} 115.88140 0.48924 0.62425 ++ {0.0} {} 0.57805454731 0.0459 0 {} 0 0 0 65 {} 8.29200 0.03164 0.03246 ++ {0.0} {} {} 55.70407 0.52581 0.54151 ++ {0.0} {} {} 115.48675 0.57867 0.59595 ++ {0.0} {} 0.507939219475 0.0343 0 {} 0 0 0 66 {} 8.29148 0.04548 0.05536 ++ {0.0} {} {} 24.89650 0.51811 0.68488 ++ {0.0} {} {} 115.46369 0.63279 0.85313 ++ {0.0} {} 0.797560095787 0.0497 0 {} 0 0 0 67 {} 7.16653 0.01918 0.00031 ++ {0.0} {} {} 49.28147 0.50092 0.00813 ++ {0.0} {} {} 114.32922 0.51281 0.00832 ++ {0.0} {} 0.0167499687523 0.0167 0 {} 0 0 0 68 {} 7.71797 0.01932 0.01928 ++ {0.0} {} {} 33.87550 0.60074 0.59981 ++ {0.0} {} {} 113.91177 0.67141 0.66999 ++ {0.0} {} 0.264190554619 0.0332 0 {} 0 0 0 69 {} 7.63099 0.02749 0.03939 ++ {0.0} {} {} 33.81365 0.60870 0.34808 ++ {0.0} {} {} 113.78069 0.51306 0.29406 ++ {0.0} {} 0.203192934394 0.0233 0 {} 0 0 0 70 {} 7.56422 0.03310 0.04747 ++ {0.0} {} {} 33.90473 0.59098 0.81126 ++ {0.0} {} {} 113.88200 0.66541 0.96699 ++ {0.0} {} 0.723711133003 0.0569 0 {} 0 0 0 71 {} 7.40081 0.01839 0.00105 ++ {0.0} {} {} 33.01255 0.47372 0.02717 ++ {0.0} {} {} 113.85720 0.77389 0.04438 ++ {0.0} {} 0.0171045064926 0.0171 0 {} 0 0 0 72 {} 7.24844 0.02428 0.01728 ++ {0.0} {} {} 33.06993 0.53272 0.37924 ++ {0.0} {} {} 113.79140 0.55605 0.39585 ++ {0.0} {} 0.200284451246 0.0258 0 {} 0 0 0 73 {} 6.93210 0.04329 0.04812 ++ {0.0} {} {} 33.90971 0.68541 0.78275 ++ {0.0} {} {} 114.03275 0.49956 0.57325 ++ {0.0} {} 0.647619068623 0.0390 0 {} 0 0 0 74 {} 6.78453 0.05093 0.06527 ++ {0.0} {} {} 33.86051 0.66256 0.79555 ++ {0.0} {} {} 114.04435 0.46090 0.58168 ++ {0.0} {} 0.872746527195 0.0450 0 {} 0 0 0 75 {} 7.83426 0.01806 0.00010 ++ {0.0} {} {} 49.15766 0.59858 0.00332 ++ {0.0} {} {} 113.57018 0.69123 0.00384 ++ {0.0} {} 0.0166603755206 0.0167 0 {} 0 0 0 76 {} 7.47949 0.04680 0.04485 ++ {0.0} {} {} 33.80226 0.52756 0.49208 ++ {0.0} {} {} 113.48124 1.14811 1.10906 ++ {0.0} {} 0.734994053841 0.0311 0 {} 0 0 0 77 {} 8.54778 0.01750 0.00049 ++ {0.0} {} {} 63.59766 0.65226 0.02001 ++ {0.0} {} {} 112.27840 0.57273 0.01597 ++ {0.0} {} 0.016848936677 0.0168 0 {} 0 0 0 78 {} 7.40627 0.02023 0.01862 ++ {0.0} {} {} 33.60623 0.60342 0.56580 ++ {0.0} {} {} 112.54794 0.51780 0.47664 ++ {0.0} {} 0.264554083347 0.0308 0 {} 0 0 0 79 {} 8.24502 0.03498 0.02631 ++ {0.0} {} {} 59.30279 0.49292 0.34022 ++ {0.0} {} {} 110.80524 0.50924 0.35149 ++ {0.0} {} 0.18417018652 0.0254 0 {} 0 0 0 80 {} 8.25187 0.03016 0.06407 ++ {0.0} {} {} 47.12608 0.64199 1.21546 ++ {0.0} {} {} 110.80514 0.52836 1.27287 ++ {0.0} {} 3.64927721024 0.2344 0 {} 0 0 0 81 {} 7.33571 0.02694 0.03230 ++ {0.0} {} {} 61.46087 0.50544 0.61555 ++ {0.0} {} {} 111.00400 0.55476 0.65589 ++ {0.0} {} 0.61355561018 0.0406 0 {} 0 0 0 82 {} 8.20737 0.02015 0.00284 ++ {0.0} {} {} 73.22027 0.61282 0.08369 ++ {0.0} {} {} 110.27647 0.60591 0.08541 ++ {0.0} {} 0.0352606810629 0.0179 0 {} 0 0 0 83 {} 8.20930 0.05046 0.01674 ++ {0.0} {} {} 45.83161 0.68228 0.32890 ++ {0.0} {} {} 109.84016 0.56649 0.26943 ++ {0.0} {} 0.167986646295 0.0218 0 {} 0 0 0 84 {} 8.42272 0.02393 0.00216 ++ {0.0} {} {} 35.63528 0.69348 0.07047 ++ {0.0} {} {} 109.50607 0.56145 0.05061 ++ {0.0} {} 0.0173982065171 0.0174 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 7605.618 Hz . . . 4.787 . . 31015 6 2 . . H 1 H . 'not observed' 7999.600 Hz . . . 4.787 . . 31015 6 3 . . C 13 C . aliased 4827.590 Hz . . . 57.141 . . 31015 6 stop_ save_ save_spectral_peak_list_7 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_7 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 7 _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 10 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 N15 PV31_best_trosy_hncocacb_S_031721.nv 3006.69824219 9648.51367187 1458.07104492 599.559020996 150.783996582 60.7599983215 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 7.96557 0.01483 0.00345 ++ {0.0} {} {} 53.87207 0.73645 0.20466 ++ {0.0} {} {} 129.32339 0.60480 0.14069 ++ {0.0} {} 0.0577296689153 0.0290 0 {} 0 0 0 1 {} 7.97406 0.02948 0.03653 ++ {0.0} {} {} 55.75294 0.60325 0.75918 ++ {0.0} {} {} 129.04541 0.04661 0.05612 ++ {0.0} {} 0.399683207273 0.0643 0 {} 0 0 0 2 {} 7.97441 0.02411 0.02438 ++ {0.0} {} {} 76.97931 0.44976 0.45479 ++ {0.0} {} {} 128.04285 0.55324 0.55943 ++ {0.0} {} 0.380555808544 0.0517 0 {} 0 0 0 3 {} 7.97721 0.03114 0.02812 ++ {0.0} {} {} 66.54985 0.55876 0.50220 ++ {0.0} {} {} 128.13167 0.70858 0.63868 ++ {0.0} {} 0.505461275578 0.0466 0 {} 0 0 0 4 {} 7.97912 0.01811 0.02134 ++ {0.0} {} {} 54.78394 0.18888 0.22257 ++ {0.0} {} {} 128.12509 0.64648 0.76181 ++ {0.0} {} 0.376385718584 0.0623 0 {} 0 0 0 5 {} 7.97544 0.02883 0.06004 ++ {0.0} {} {} 31.36740 0.72765 1.63187 ++ {0.0} {} {} 128.10503 0.61475 1.41199 ++ {0.0} {} 14.9927816391 1.0432 0 {} 0 0 0 6 {} 7.97580 0.01886 0.02033 ++ {0.0} {} {} 23.80003 0.55328 0.60421 ++ {0.0} {} {} 128.10522 0.62964 0.67855 ++ {0.0} {} 0.49634411931 0.0555 0 {} 0 0 0 7 {} 7.96442 0.02499 0.01140 ++ {0.0} {} {} 52.49794 0.60509 0.27431 ++ {0.0} {} {} 128.19502 0.69966 0.31931 ++ {0.0} {} 0.202460795641 0.0331 0 {} 0 0 0 8 {} 7.96284 0.01662 0.01400 ++ {0.0} {} {} 41.79860 0.50078 0.42176 ++ {0.0} {} {} 128.09053 0.68426 0.57629 ++ {0.0} {} 0.390369921923 0.0442 0 {} 0 0 0 9 {} 7.92570 0.00575 0.00464 ++ {0.0} {} {} 55.61514 0.62911 0.53503 ++ {0.0} {} {} 128.16496 0.66067 0.53291 ++ {0.0} {} 0.318521261215 0.0429 0 {} 0 0 0 10 {} 7.97867 0.01988 0.02132 ++ {0.0} {} {} 33.25676 0.68051 0.72964 ++ {0.0} {} {} 127.90489 0.50562 0.54248 ++ {0.0} {} 0.54498821497 0.0552 0 {} 0 0 0 11 {} 8.35394 0.02336 0.00036 ++ {0.0} {} {} 68.61495 0.65388 0.01121 ++ {0.0} {} {} 127.40688 0.75724 0.01168 ++ {0.0} {} 0.0257806796581 0.0258 0 {} 0 0 0 12 {} 7.11163 0.02201 0.00079 ++ {0.0} {} {} 73.90012 0.55162 0.01971 ++ {0.0} {} {} 126.21788 0.64243 0.02295 ++ {0.0} {} 0.0260480325669 0.0260 0 {} 0 0 0 13 {} 8.16593 0.03122 0.05313 ++ {0.0} {} {} 33.83513 0.71106 1.22024 ++ {0.0} {} {} 125.98588 0.54808 1.14303 ++ {0.0} {} 2.93426036835 0.1931 0 {} 0 0 0 14 {} 8.37760 0.02113 0.00155 ++ {0.0} {} {} 38.62542 0.67152 0.05586 ++ {0.0} {} {} 125.46717 0.58191 0.04274 ++ {0.0} {} 0.0265581086278 0.0266 0 {} 0 0 0 15 {} 8.11139 0.03180 0.00313 ++ {0.0} {} {} 55.73785 0.03537 0.00346 ++ {0.0} {} {} 123.63251 0.66718 0.06519 ++ {0.0} {} 0.0532180219889 0.0269 0 {} 0 0 0 16 {} 8.11214 0.04133 0.08519 ++ {0.0} {} {} 30.29489 0.66018 1.40942 ++ {0.0} {} {} 123.65314 0.67598 1.36470 ++ {0.0} {} 9.47311878204 0.4561 0 {} 0 0 0 17 {} 8.11366 0.03204 0.01127 ++ {0.0} {} {} 24.64002 0.56262 0.20252 ++ {0.0} {} {} 123.64993 0.66283 0.23783 ++ {0.0} {} 0.0593385249376 0.0312 0 {} 0 0 0 18 {} 7.66981 0.03513 0.05703 ++ {0.0} {} {} 29.22945 0.55794 1.01181 ++ {0.0} {} {} 123.72131 0.58399 1.19362 ++ {0.0} {} 2.774725914 0.1711 0 {} 0 0 0 19 {} 8.48889 0.03604 0.06675 ++ {0.0} {} {} 39.50720 0.54077 1.00960 ++ {0.0} {} {} 122.72525 0.49119 0.91133 ++ {0.0} {} 3.58663630486 0.1823 0 {} 0 0 0 20 {} 8.31156 0.02650 0.00048 ++ {0.0} {} {} 75.60732 0.62094 0.01203 ++ {0.0} {} {} 122.96173 0.63405 0.01141 ++ {0.0} {} 0.0258150789887 0.0258 0 {} 0 0 0 21 {} 8.22199 0.02714 0.00912 ++ {0.0} {} {} 56.66918 0.57530 0.19282 ++ {0.0} {} {} 123.03208 0.04923 0.01654 ++ {0.0} {} 0.104391634464 0.0307 0 {} 0 0 0 22 {} 8.17888 0.02956 0.00275 ++ {0.0} {} {} 58.87225 0.67236 0.07291 ++ {0.0} {} {} 123.01268 0.10212 0.00951 ++ {0.0} {} 0.0268328897655 0.0268 0 {} 0 0 0 23 {} 8.00069 0.03860 0.01975 ++ {0.0} {} {} 56.04221 0.14885 0.06881 ++ {0.0} {} {} 122.94878 0.73257 0.33863 ++ {0.0} {} 0.131556153297 0.0333 0 {} 0 0 0 24 {} 7.99696 0.04860 0.09178 ++ {0.0} {} {} 30.14992 0.71516 1.49761 ++ {0.0} {} {} 122.97665 0.64121 1.47470 ++ {0.0} {} 13.8901233673 0.5472 0 {} 0 0 0 25 {} 7.94409 0.02435 0.01529 ++ {0.0} {} {} 33.32844 0.49087 0.30814 ++ {0.0} {} {} 122.81411 0.54201 0.34024 ++ {0.0} {} 0.159489735961 0.0373 0 {} 0 0 0 26 {} 7.94362 0.02942 0.00201 ++ {0.0} {} {} 24.25320 0.03276 0.00223 ++ {0.0} {} {} 122.88517 0.78468 0.05351 ++ {0.0} {} 0.0264843311161 0.0265 0 {} 0 0 0 27 {} 7.93624 0.02169 0.01574 ++ {0.0} {} {} 56.90813 0.54718 0.39694 ++ {0.0} {} {} 122.99921 0.56334 0.40867 ++ {0.0} {} 0.304336041212 0.0401 0 {} 0 0 0 28 {} 8.24586 0.02727 0.01441 ++ {0.0} {} {} 57.42438 0.18128 0.09571 ++ {0.0} {} {} 122.65831 0.08063 0.04257 ++ {0.0} {} 0.0694730430841 0.0348 0 {} 0 0 0 29 {} 8.23415 0.04339 0.04769 ++ {0.0} {} {} 38.84047 0.70297 0.81001 ++ {0.0} {} {} 122.40675 0.55464 0.66723 ++ {0.0} {} 1.2275313139 0.0642 0 {} 0 0 0 30 {} 7.85315 0.02511 0.04676 ++ {0.0} {} {} 33.09758 0.70538 1.07525 ++ {0.0} {} {} 122.36653 0.48929 0.79687 ++ {0.0} {} 2.03157234192 0.1378 0 {} 0 0 0 31 {} 6.94756 0.04238 0.05755 ++ {0.0} {} {} 31.38668 0.77935 1.04112 ++ {0.0} {} {} 122.45145 0.56852 0.86124 ++ {0.0} {} 1.90933609009 0.0984 0 {} 0 0 0 32 {} 8.59449 0.04448 0.02124 ++ {0.0} {} {} 30.62864 0.77547 0.51904 ++ {0.0} {} {} 122.15677 0.74710 0.40392 ++ {0.0} {} 0.339228242636 0.0351 0 {} 0 0 0 33 {} 8.56875 0.02761 0.04729 ++ {0.0} {} {} 28.17650 0.64829 0.96108 ++ {0.0} {} {} 122.08405 0.55338 0.86016 ++ {0.0} {} 1.44336438179 0.1064 0 {} 0 0 0 34 {} 8.24647 0.02406 0.01015 ++ {0.0} {} {} 76.32000 0.60374 0.25593 ++ {0.0} {} {} 122.09880 0.68321 0.28815 ++ {0.0} {} 0.092028863728 0.0324 0 {} 0 0 0 35 {} 8.22257 0.03428 0.08305 ++ {0.0} {} {} 29.17850 0.66728 1.39563 ++ {0.0} {} {} 122.09348 0.58645 1.33647 ++ {0.0} {} 9.85920810699 0.3745 0 {} 0 0 0 36 {} 8.17892 0.03368 0.05219 ++ {0.0} {} {} 28.10581 0.72513 1.19497 ++ {0.0} {} {} 122.01973 0.50501 0.90641 ++ {0.0} {} 2.40954422951 0.1637 0 {} 0 0 0 37 {} 7.99158 0.01899 0.01811 ++ {0.0} {} {} 56.95024 0.50405 0.48085 ++ {0.0} {} {} 122.00291 0.05406 0.05157 ++ {0.0} {} 0.225212067366 0.0489 0 {} 0 0 0 38 {} 7.90386 0.03422 0.05337 ++ {0.0} {} {} 29.80832 0.69420 1.04857 ++ {0.0} {} {} 122.10677 0.65204 1.17113 ++ {0.0} {} 2.09476518631 0.1285 0 {} 0 0 0 39 {} 8.42516 0.03979 0.06737 ++ {0.0} {} {} 30.63933 0.73196 1.16348 ++ {0.0} {} {} 121.82834 0.58732 1.13272 ++ {0.0} {} 2.51111412048 0.1501 0 {} 0 0 0 40 {} 8.28550 0.03191 0.01884 ++ {0.0} {} {} 76.81451 0.60483 0.35821 ++ {0.0} {} {} 121.77852 0.85854 0.50744 ++ {0.0} {} 0.408958137035 0.0362 0 {} 0 0 0 41 {} 8.26489 0.02714 0.04938 ++ {0.0} {} {} 32.35305 0.75575 1.06502 ++ {0.0} {} {} 121.84169 0.58860 0.99103 ++ {0.0} {} 1.80314791203 0.1092 0 {} 0 0 0 42 {} 8.24401 0.01812 0.00417 ++ {0.0} {} {} 53.78358 0.21500 0.04952 ++ {0.0} {} {} 121.86301 0.75570 0.17406 ++ {0.0} {} 0.0289124809206 0.0289 0 {} 0 0 0 43 {} 8.24861 0.04036 0.08801 ++ {0.0} {} {} 30.28929 0.64155 1.43431 ++ {0.0} {} {} 121.66128 0.53678 1.32390 ++ {0.0} {} 12.8988399506 0.3862 0 {} 0 0 0 44 {} 8.24648 0.02709 0.00535 ++ {0.0} {} {} 25.43721 0.83523 0.13679 ++ {0.0} {} {} 121.74020 0.68761 0.13567 ++ {0.0} {} 0.0535776056349 0.0284 0 {} 0 0 0 45 {} 8.22573 0.05242 0.08787 ++ {0.0} {} {} 41.29066 0.56509 1.07650 ++ {0.0} {} {} 121.74674 0.70525 1.28546 ++ {0.0} {} 4.82078313828 0.1993 0 {} 0 0 0 46 {} 8.07575 0.04188 0.05143 ++ {0.0} {} {} 32.76530 0.51452 0.67402 ++ {0.0} {} {} 121.82728 0.58076 0.73256 ++ {0.0} {} 1.21638762951 0.0693 0 {} 0 0 0 47 {} 8.08217 0.03990 0.06210 ++ {0.0} {} {} 28.17037 0.67611 1.09345 ++ {0.0} {} {} 121.73275 0.60565 1.16491 ++ {0.0} {} 2.52078986168 0.1662 0 {} 0 0 0 48 {} 7.91950 0.03913 0.08315 ++ {0.0} {} {} 38.45398 0.60958 1.08439 ++ {0.0} {} {} 121.80724 0.63541 1.24037 ++ {0.0} {} 3.67213487625 0.1924 0 {} 0 0 0 49 {} 7.68011 0.01857 0.00776 ++ {0.0} {} {} 60.35690 0.78982 0.39155 ++ {0.0} {} {} 121.74001 0.75878 0.31693 ++ {0.0} {} 0.237379238009 0.0323 0 {} 0 0 0 50 {} 8.69951 0.03405 0.05804 ++ {0.0} {} {} 29.19126 0.61060 1.07228 ++ {0.0} {} {} 121.42986 0.64723 1.24388 ++ {0.0} {} 3.10887622833 0.2083 0 {} 0 0 0 51 {} 8.25983 0.01624 0.00012 ++ {0.0} {} {} 76.76610 0.42550 0.00151 ++ {0.0} {} {} 121.55576 0.65794 0.00233 ++ {0.0} {} 0.0256283227354 0.0256 0 {} 0 0 0 52 {} 8.24462 0.02302 0.01213 ++ {0.0} {} {} 64.86389 0.65885 0.38296 ++ {0.0} {} {} 121.50713 0.50722 0.26737 ++ {0.0} {} 0.208317026496 0.0347 0 {} 0 0 0 53 {} 8.14957 0.04404 0.08752 ++ {0.0} {} {} 42.56812 0.70245 1.43277 ++ {0.0} {} {} 121.38988 0.72191 1.39683 ++ {0.0} {} 10.154419899 0.5029 0 {} 0 0 0 54 {} 8.11546 0.02627 0.05601 ++ {0.0} {} {} 29.36319 0.71448 1.32512 ++ {0.0} {} {} 121.53280 0.49977 1.10827 ++ {0.0} {} 5.54144763947 0.2466 0 {} 0 0 0 55 {} 7.96053 0.02290 0.00993 ++ {0.0} {} {} 66.61678 0.63302 0.29971 ++ {0.0} {} {} 120.97201 0.65891 0.28580 ++ {0.0} {} 0.121151253581 0.0327 0 {} 0 0 0 56 {} 8.39711 0.03701 0.05956 ++ {0.0} {} {} 32.18153 0.65845 1.05599 ++ {0.0} {} {} 120.64489 0.67832 1.16628 ++ {0.0} {} 2.02965688705 0.1352 0 {} 0 0 0 57 {} 8.22203 0.03824 0.00906 ++ {0.0} {} {} 56.19915 0.69648 0.16734 ++ {0.0} {} {} 120.72746 0.18915 0.04435 ++ {0.0} {} 0.103068135679 0.0290 0 {} 0 0 0 58 {} 8.21042 0.03160 0.06823 ++ {0.0} {} {} 29.86504 0.74816 1.34075 ++ {0.0} {} {} 120.54068 0.81530 1.48032 ++ {0.0} {} 8.92533493042 0.2570 0 {} 0 0 0 59 {} 8.00277 0.03146 0.05436 ++ {0.0} {} {} 32.80887 0.61684 1.04827 ++ {0.0} {} {} 120.64724 0.67506 1.28799 ++ {0.0} {} 2.77584457397 0.1895 0 {} 0 0 0 60 {} 7.84827 0.02668 0.00559 ++ {0.0} {} {} 32.70477 0.53957 0.11298 ++ {0.0} {} {} 120.72373 0.62150 0.13014 ++ {0.0} {} 0.0546704605222 0.0286 0 {} 0 0 0 61 {} 8.33334 0.03744 0.03965 ++ {0.0} {} {} 57.18019 0.61721 0.65070 ++ {0.0} {} {} 120.33469 0.57954 0.60608 ++ {0.0} {} 0.750464081764 0.0536 0 {} 0 0 0 62 {} 8.32777 0.03739 0.02990 ++ {0.0} {} {} 33.04742 0.22496 0.36294 ++ {0.0} {} {} 120.19171 0.51250 0.37584 ++ {0.0} {} 0.289535999298 0.0404 0 {} 0 0 0 63 {} 8.33062 0.03215 0.05350 ++ {0.0} {} {} 31.98019 0.52262 0.90247 ++ {0.0} {} {} 120.32684 0.57246 1.00174 ++ {0.0} {} 1.92338657379 0.1258 0 {} 0 0 0 64 {} 8.31652 0.03158 0.05697 ++ {0.0} {} {} 29.21960 0.57906 1.07065 ++ {0.0} {} {} 120.42116 0.49934 1.02304 ++ {0.0} {} 3.82606863976 0.2172 0 {} 0 0 0 65 {} 7.93167 0.03623 0.01437 ++ {0.0} {} {} 62.77796 0.48992 0.16509 ++ {0.0} {} {} 120.28218 0.72602 0.24472 ++ {0.0} {} 0.141742452979 0.0308 0 {} 0 0 0 66 {} 7.92946 0.03933 0.07333 ++ {0.0} {} {} 29.42347 0.69039 1.11903 ++ {0.0} {} {} 120.30897 0.66020 1.25412 ++ {0.0} {} 3.19315934181 0.1797 0 {} 0 0 0 67 {} 7.90691 0.03136 0.05373 ++ {0.0} {} {} 32.48272 0.51863 0.93494 ++ {0.0} {} {} 120.10020 0.46914 0.76368 ++ {0.0} {} 2.24014759064 0.1375 0 {} 0 0 0 68 {} 7.14790 0.04531 0.08699 ++ {0.0} {} {} 28.14564 0.74335 1.25242 ++ {0.0} {} {} 120.26688 0.69252 1.23929 ++ {0.0} {} 3.77038621902 0.1875 0 {} 0 0 0 69 {} 8.23404 0.02970 0.05085 ++ {0.0} {} {} 18.09844 0.65236 0.97007 ++ {0.0} {} {} 119.89433 0.69680 1.19510 ++ {0.0} {} 1.75757169724 0.1533 0 {} 0 0 0 70 {} 8.31894 0.02298 0.00272 ++ {0.0} {} {} 59.19239 0.54481 0.06447 ++ {0.0} {} {} 119.41780 0.12199 0.01444 ++ {0.0} {} 0.027191715315 0.0272 0 {} 0 0 0 71 {} 8.04183 0.03587 0.07349 ++ {0.0} {} {} 32.80783 0.60878 1.04742 ++ {0.0} {} {} 119.52893 0.69813 1.25126 ++ {0.0} {} 3.04264140129 0.1633 0 {} 0 0 0 72 {} 7.80250 0.02594 0.04762 ++ {0.0} {} {} 41.32066 0.68396 1.05622 ++ {0.0} {} {} 119.38432 0.52599 0.87902 ++ {0.0} {} 2.18826317787 0.1290 0 {} 0 0 0 73 {} 8.28608 0.03347 0.05154 ++ {0.0} {} {} 37.10041 0.68533 0.98552 ++ {0.0} {} {} 119.27543 0.50769 0.81060 ++ {0.0} {} 1.67649841309 0.1268 0 {} 0 0 0 74 {} 7.70980 0.03797 0.07190 ++ {0.0} {} {} 39.41279 0.67723 1.15147 ++ {0.0} {} {} 119.21051 0.60331 1.25239 ++ {0.0} {} 3.28925275803 0.2078 0 {} 0 0 0 75 {} 8.42187 0.03611 0.07052 ++ {0.0} {} {} 40.80534 0.63849 1.26878 ++ {0.0} {} {} 118.26221 0.50039 1.18157 ++ {0.0} {} 4.83933019638 0.2821 0 {} 0 0 0 76 {} 8.18054 0.02653 0.05083 ++ {0.0} {} {} 30.69488 0.62650 1.07982 ++ {0.0} {} {} 117.50213 0.49629 0.91822 ++ {0.0} {} 3.08366370201 0.1786 0 {} 0 0 0 77 {} 7.95388 0.03022 0.05078 ++ {0.0} {} {} 38.46796 0.51912 0.91938 ++ {0.0} {} {} 117.21832 0.60425 1.10777 ++ {0.0} {} 2.09561777115 0.1354 0 {} 0 0 0 78 {} 7.69194 0.02025 0.03645 ++ {0.0} {} {} 27.91685 0.65504 1.00422 ++ {0.0} {} {} 116.99495 0.54943 1.00223 ++ {0.0} {} 1.94949018955 0.1346 0 {} 0 0 0 79 {} 7.39921 0.03352 0.05104 ++ {0.0} {} {} 37.15295 0.59880 0.91829 ++ {0.0} {} {} 116.81925 0.57706 1.00762 ++ {0.0} {} 1.50532603264 0.1201 0 {} 0 0 0 80 {} 8.23050 0.02593 0.00033 ++ {0.0} {} {} 23.74523 0.47445 0.00600 ++ {0.0} {} {} 116.41088 0.52821 0.00668 ++ {0.0} {} 0.0513378754258 0.0257 0 {} 0 0 0 81 {} 7.44058 0.02216 0.00429 ++ {0.0} {} {} 50.40069 0.60899 0.11906 ++ {0.0} {} {} 116.44784 0.80509 0.15586 ++ {0.0} {} 0.0283245705068 0.0283 0 {} 0 0 0 82 {} 7.00048 0.02188 0.00230 ++ {0.0} {} {} 34.88639 0.63780 0.07045 ++ {0.0} {} {} 116.16603 0.65247 0.06870 ++ {0.0} {} 0.0270046349615 0.0270 0 {} 0 0 0 83 {} 7.90274 0.01806 0.00115 ++ {0.0} {} {} 45.11686 0.60060 0.04061 ++ {0.0} {} {} 115.82114 0.59938 0.03820 ++ {0.0} {} 0.0264249350876 0.0264 0 {} 0 0 0 84 {} 7.85166 0.03896 0.03737 ++ {0.0} {} {} 56.64393 0.54917 0.52016 ++ {0.0} {} {} 115.89635 0.53949 0.51099 ++ {0.0} {} 0.53256714344 0.0486 0 {} 0 0 0 85 {} 7.84945 0.03110 0.02916 ++ {0.0} {} {} 33.64682 0.56701 0.53138 ++ {0.0} {} {} 115.91568 0.54284 0.50470 ++ {0.0} {} 0.453182131052 0.0478 0 {} 0 0 0 86 {} 7.85325 0.02395 0.01920 ++ {0.0} {} {} 23.99681 0.04826 0.03870 ++ {0.0} {} {} 115.79150 0.70774 0.56777 ++ {0.0} {} 0.2881513834 0.0427 0 {} 0 0 0 87 {} 8.29985 0.03314 0.02577 ++ {0.0} {} {} 56.86821 0.64708 0.54804 ++ {0.0} {} {} 115.46510 0.61617 0.49450 ++ {0.0} {} 0.353841215372 0.0427 0 {} 0 0 0 88 {} 8.30109 0.04153 0.01257 ++ {0.0} {} {} 33.38101 0.56463 0.13684 ++ {0.0} {} {} 115.56732 0.52591 0.12188 ++ {0.0} {} 0.098336212337 0.0289 0 {} 0 0 0 89 {} 8.29501 0.02460 0.01237 ++ {0.0} {} {} 24.08991 0.24838 0.12488 ++ {0.0} {} {} 115.43937 0.67784 0.34078 ++ {0.0} {} 0.103138409555 0.0342 0 {} 0 0 0 90 {} 6.78347 0.02233 0.00012 ++ {0.0} {} {} 43.09391 0.57002 0.00298 ++ {0.0} {} {} 115.02422 0.73699 0.00383 ++ {0.0} {} 0.0256494693458 0.0256 0 {} 0 0 0 91 {} 7.57640 0.03085 0.01390 ++ {0.0} {} {} 33.94792 0.54926 0.26340 ++ {0.0} {} {} 114.80796 0.09266 0.04443 ++ {0.0} {} 0.0951652228832 0.0337 0 {} 0 0 0 92 {} 7.50643 0.03668 0.02355 ++ {0.0} {} {} 33.84417 0.75595 0.47386 ++ {0.0} {} {} 114.81622 0.26184 0.14384 ++ {0.0} {} 0.397551894188 0.0353 0 {} 0 0 0 93 {} 7.26049 0.02173 0.01219 ++ {0.0} {} {} 33.08858 0.63019 0.35089 ++ {0.0} {} {} 114.71878 0.38387 0.21527 ++ {0.0} {} 0.125121891499 0.0356 0 {} 0 0 0 94 {} 6.79802 0.02463 0.00334 ++ {0.0} {} {} 63.87689 0.68309 0.10773 ++ {0.0} {} {} 114.60242 0.66346 0.09009 ++ {0.0} {} 0.0274462345988 0.0274 0 {} 0 0 0 95 {} 6.95189 0.04323 0.05486 ++ {0.0} {} {} 29.30813 0.75293 0.96960 ++ {0.0} {} {} 114.15249 0.54083 0.73612 ++ {0.0} {} 1.91763913631 0.0801 0 {} 0 0 0 96 {} 6.79915 0.04255 0.05901 ++ {0.0} {} {} 29.31397 0.80261 1.18119 ++ {0.0} {} {} 114.15044 0.61355 1.19113 ++ {0.0} {} 2.49573922157 0.1063 0 {} 0 0 0 97 {} 7.72690 0.03193 0.04936 ++ {0.0} {} {} 29.17427 0.65355 0.98194 ++ {0.0} {} {} 113.86497 0.65811 1.08045 ++ {0.0} {} 1.77062642574 0.1196 0 {} 0 0 0 98 {} 7.62538 0.01953 0.04556 ++ {0.0} {} {} 29.55407 0.76805 0.80941 ++ {0.0} {} {} 113.79086 0.45593 0.48650 ++ {0.0} {} 0.947404205799 0.0548 0 {} 0 0 0 99 {} 7.57415 0.03407 0.05878 ++ {0.0} {} {} 29.17536 0.68639 1.08262 ++ {0.0} {} {} 113.90043 0.71398 1.26652 ++ {0.0} {} 2.77267479897 0.1596 0 {} 0 0 0 100 {} 7.47890 0.04134 0.05977 ++ {0.0} {} {} 29.50310 0.51275 0.77859 ++ {0.0} {} {} 113.83594 0.57072 0.79411 ++ {0.0} {} 1.64845585823 0.0841 0 {} 0 0 0 101 {} 7.25492 0.01859 0.02261 ++ {0.0} {} {} 27.71159 0.51793 0.65024 ++ {0.0} {} {} 113.83469 0.62171 0.75606 ++ {0.0} {} 0.67687612772 0.0653 0 {} 0 0 0 102 {} 6.90799 0.02123 0.01577 ++ {0.0} {} {} 28.17235 0.76774 0.60153 ++ {0.0} {} {} 113.88948 0.79818 0.56960 ++ {0.0} {} 0.312482982874 0.0407 0 {} 0 0 0 103 {} 6.75974 0.01746 0.01392 ++ {0.0} {} {} 28.17878 0.59417 0.47507 ++ {0.0} {} {} 113.90650 0.64079 0.51072 ++ {0.0} {} 0.312233179808 0.0425 0 {} 0 0 0 104 {} 6.72465 0.01372 0.00970 ++ {0.0} {} {} 33.84078 0.64012 0.46354 ++ {0.0} {} {} 113.97413 0.67977 0.48068 ++ {0.0} {} 0.292397379875 0.0396 0 {} 0 0 0 105 {} 6.64709 0.01693 0.00701 ++ {0.0} {} {} 33.79509 0.60482 0.13081 ++ {0.0} {} {} 113.90456 0.75750 0.16433 ++ {0.0} {} 0.0537640862167 0.0287 0 {} 0 0 0 106 {} 7.66019 0.02214 0.02009 ++ {0.0} {} {} 28.11378 0.78202 0.72754 ++ {0.0} {} {} 113.60186 0.52679 0.47811 ++ {0.0} {} 0.354241132736 0.0468 0 {} 0 0 0 107 {} 7.50483 0.03006 0.04205 ++ {0.0} {} {} 28.12085 0.67009 0.84527 ++ {0.0} {} {} 113.58255 0.62137 0.86470 ++ {0.0} {} 1.20019459724 0.0798 0 {} 0 0 0 108 {} 6.97957 0.01705 0.01510 ++ {0.0} {} {} 28.00759 0.51663 0.45755 ++ {0.0} {} {} 113.45147 0.80643 0.71420 ++ {0.0} {} 0.352562099695 0.0459 0 {} 0 0 0 109 {} 6.83290 0.02563 0.03394 ++ {0.0} {} {} 27.93678 0.65622 0.82681 ++ {0.0} {} {} 113.44019 0.85038 1.13956 ++ {0.0} {} 1.28989696503 0.0703 0 {} 0 0 0 110 {} 7.57732 0.02143 0.02491 ++ {0.0} {} {} 27.91037 0.60910 0.70601 ++ {0.0} {} {} 113.01162 0.58111 0.67540 ++ {0.0} {} 0.730728089809 0.0611 0 {} 0 0 0 111 {} 7.32547 0.02207 0.02149 ++ {0.0} {} {} 28.17562 0.57750 0.56188 ++ {0.0} {} {} 113.11990 0.68059 0.66280 ++ {0.0} {} 0.436190098524 0.0499 0 {} 0 0 0 112 {} 6.95738 0.01784 0.01103 ++ {0.0} {} {} 33.80537 0.32421 0.20047 ++ {0.0} {} {} 113.12825 0.48018 0.29691 ++ {0.0} {} 0.108799152076 0.0370 0 {} 0 0 0 113 {} 7.42043 0.03013 0.04714 ++ {0.0} {} {} 28.07896 0.73141 1.00491 ++ {0.0} {} {} 112.80176 0.91915 1.28951 ++ {0.0} {} 2.00930547714 0.0932 0 {} 0 0 0 114 {} 7.00099 0.02205 0.00298 ++ {0.0} {} {} 65.95469 0.58338 0.07947 ++ {0.0} {} {} 112.67433 0.67955 0.09197 ++ {0.0} {} 0.0530796088278 0.0274 0 {} 0 0 0 115 {} 6.91718 0.01833 0.00568 ++ {0.0} {} {} 28.06847 0.62059 0.19272 ++ {0.0} {} {} 112.83591 0.55522 0.17203 ++ {0.0} {} 0.0546416454017 0.0303 0 {} 0 0 0 116 {} 6.78810 0.01548 0.00916 ++ {0.0} {} {} 29.28414 0.54464 0.32240 ++ {0.0} {} {} 112.71489 0.60776 0.35976 ++ {0.0} {} 0.208123117685 0.0363 0 {} 0 0 0 117 {} 6.76275 0.02666 0.02689 ++ {0.0} {} {} 28.22678 0.53335 0.53797 ++ {0.0} {} {} 112.79568 0.63154 0.63701 ++ {0.0} {} 0.650054216385 0.0516 0 {} 0 0 0 118 {} 8.25685 0.02898 0.04607 ++ {0.0} {} {} 32.13962 0.71687 0.98934 ++ {0.0} {} {} 110.79519 0.53764 0.80773 ++ {0.0} {} 1.41780698299 0.1028 0 {} 0 0 0 119 {} 7.95973 0.02392 0.00634 ++ {0.0} {} {} 45.01685 0.46077 0.12207 ++ {0.0} {} {} 110.93468 0.71861 0.19038 ++ {0.0} {} 0.0567734465003 0.0295 0 {} 0 0 0 120 {} 7.34207 0.02879 0.02727 ++ {0.0} {} {} 32.70340 0.62712 0.58629 ++ {0.0} {} {} 111.01337 0.48013 0.45472 ++ {0.0} {} 0.525455236435 0.0486 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 4194.631 Hz . . . 4.773 . . 31015 7 2 . . N 15 HN . 'not observed' 1800 Hz . . . 119.147 . . 31015 7 stop_ save_ save_spectral_peak_list_8 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_8 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 8 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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 10 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _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 ; NOESYTYPE 0 15N-NOESY AXISORDER 0 NHh 116.067 7.473 7.473 1234491.14 K15N K15H K15H 120.720 8.113 8.113 990304.24 C32N C32H C32H 121.652 7.923 7.923 939906.81 E26N E26H E26H 120.792 8.187 8.187 509267.25 E23N E23H E23H 122.964 7.739 7.739 507494.81 L7N L7H L7H 119.579 8.002 8.002 423236.64 K34N K34H K34H 121.705 7.018 7.018 400464.85 Q17N Q17H Q17H 125.247 8.237 8.237 369969.62 A29N A29H A29H 119.524 7.221 7.221 162912.16 Y20N Y20H Y20H ; 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 HN . 'not observed' 4194.631 Hz . . . 4.773 . . 31015 8 2 . . N 15 HN . 'not observed' 1800 Hz . . . 119.147 . . 31015 8 stop_ save_ save_spectral_peak_list_9 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_9 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 9 _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 11 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _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 ; NOESYTYPE 1 13C-NOESY AXISORDER 1 ChH 39.413 3.572 3.572 3593512.37 C32CB C32HB2 C32HB2 42.421 2.992 2.992 3032502.39 K25CE K25HE2 K25HE2 29.288 1.672 1.672 2969385.35 K34CD K34HD2 K34HD2 36.298 2.301 2.301 2760740.71 E38CG E38HG2 E38HG2 36.280 2.250 2.250 2254509.91 E23CG E23HG2 E23HG2 41.894 2.970 2.970 1720479.81 K34CE K34HE2 K34HE2 29.808 2.024 2.024 1383009.96 E38CB E38HB2 E38HB2 37.009 2.312 2.312 1337798.03 E6CG E6HG3 E6HG3 27.819 1.793 1.793 1180658.18 Q17CB Q17HB2 Q17HB2 29.473 1.578 1.578 1031030.98 K8CD K8HD2 K8HD2 29.363 2.091 2.091 832123.92 E22CB E22HB2 E22HB2 25.207 1.639 1.639 822649.72 K30CG K30HG2 K30HG2 32.808 1.897 1.897 751233.31 K34CB K34HB2 K34HB2 34.117 2.530 2.530 702329.25 Q13CG Q13HG2 Q13HG2 33.098 1.777 1.777 623400.91 K25CB K25HB2 K25HB2 29.230 1.822 1.822 603576.19 E6CB E6HB3 E6HB3 37.153 3.224 3.224 576194.23 C14CB C14HB3 C14HB3 41.366 1.821 1.821 532194.11 L7CB L7HB2 L7HB2 56.368 4.282 4.282 499498.00 Q19CA Q19HA Q19HA 36.185 2.402 2.402 492621.94 E22CG E22HG2 E22HG2 37.009 2.267 2.267 475934.30 E6CG E6HG2 E6HG2 56.200 4.359 4.359 369592.21 L47CA L47HA L47HA 30.296 1.799 1.799 368388.38 R18CB R18HB3 R18HB3 24.895 1.364 1.364 322926.27 K8CG K8HG2 K8HG2 38.331 2.958 2.958 313363.94 Y36CB Y36HB3 Y36HB3 59.303 4.058 4.058 312462.39 K30CA K30HA K30HA 30.296 1.751 1.751 306684.17 R18CB R18HB2 R18HB2 ; 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 HN . 'not observed' 4194.631 Hz . . . 4.773 . . 31015 9 2 . . N 15 HN . 'not observed' 1800 Hz . . . 119.147 . . 31015 9 stop_ save_ save_spectral_peak_list_10 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_10 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 10 _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 9 _Spectral_peak_list.Experiment_name '3D CBCA(CO)NH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 N15 PV31_phage_10pt2_Hz_gNhsqc_IPAP_051021_upfield.nv 4194.63085937 1800.0 599.549987793 60.7589988708 H1.L H1.P H1.W H1.B H1.E H1.J H1.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {7.h} 7.63471 0.04982 0.06923 ++ {0.0} {} {7.n} 122.62176 0.26573 0.41215 ++ {0.0} {} 0.0 1.1322 0 {} 0 0 0 1 {8.h} 7.82677 0.07891 0.11273 ++ {0.0} {} {8.n} 118.36504 0.22676 0.22048 ++ {0.0} {} 0.0 0.5037 0 {} 0 0 0 2 {9.h} 7.93004 0.05763 0.11294 ++ {0.0} {} {9.n} 118.81893 0.29076 0.67085 ++ {0.0} {} 0.0 1.3439 0 {} 0 0 0 3 {10.h} 8.06984 0.03613 0.17210 ++ {0.0} {} {10.n} 120.43320 0.23458 1.58057 ++ {0.0} {} 0.0 4.7958 0 {} 0 0 0 4 {11.h} 8.32755 0.05699 0.05292 ++ {0.0} {} {11.n} 118.09787 0.25784 0.23764 ++ {0.0} {} 0.0 0.4705 0 {} 0 0 0 5 {} 8.26750 0.11050 0.15780 ++ {0.0} {} {} 121.77000 0.40100 0.57280 ++ {0.0} {} 0.0 0.7780 0 {} 0 0 0 6 {13.h} 8.19181 0.04665 0.06319 ++ {0.0} {} {13.n} 116.24827 0.23983 0.31806 ++ {0.0} {} 0.0 1.2296 0 {} 0 0 0 7 {14.h} 7.70856 0.04809 0.06714 ++ {0.0} {} {14.n} 115.82533 0.25249 0.38678 ++ {0.0} {} 0.0 1.4190 0 {} 0 0 0 8 {15.h} 7.43554 0.06752 0.03919 ++ {0.0} {} {15.n} 115.61104 0.24261 0.15935 ++ {0.0} {} 0.0 0.5540 0 {} 0 0 0 9 {20.h} 7.18560 0.06764 0.06488 ++ {0.0} {} {20.n} 118.55686 0.22711 0.21540 ++ {0.0} {} 0.0 0.7617 0 {} 0 0 0 10 {21.h} 8.53194 0.08512 0.08587 ++ {0.0} {} {21.n} 120.88442 0.19078 0.19155 ++ {0.0} {} 0.0 0.8192 0 {} 0 0 0 11 {22.h} 8.45210 0.04484 0.04051 ++ {0.0} {} {22.n} 117.01672 0.30167 0.25008 ++ {0.0} {} 0.0 0.7390 0 {} 0 0 0 12 {23.h} 8.12277 0.04478 0.06539 ++ {0.0} {} {23.n} 120.40197 0.24709 0.43047 ++ {0.0} {} 0.0 1.6104 0 {} 0 0 0 13 {24.h} 8.73029 0.04478 0.06539 ++ {0.0} {} {24.n} 120.15664 0.24709 0.43047 ++ {0.0} {} 0.0 1.6104 0 {} 0 0 0 14 {25.h} 8.59850 0.08512 0.11408 ++ {0.0} {} {25.n} 120.94576 0.19078 0.22389 ++ {0.0} {} 0.0 0.8192 0 {} 0 0 0 15 {26.h} 7.88029 0.06288 0.09330 ++ {0.0} {} {26.n} 121.30859 0.30542 0.40377 ++ {0.0} {} 0.0 0.8276 0 {} 0 0 0 16 {27.h} 8.36484 0.08944 0.12776 ++ {0.0} {} {27.n} 119.21017 0.38383 0.72827 ++ {0.0} {} 0.0 1.4355 0 {} 0 0 0 17 {29.h} 8.20280 0.04879 0.18789 ++ {0.0} {} {29.n} 124.90527 0.21468 1.83509 ++ {0.0} {} 0.0 2.8305 0 {} 0 0 0 18 {} 8.27409 0.04414 0.12989 ++ {0.0} {} {} 119.17342 0.33258 1.07579 ++ {0.0} {} 0.0 2.1027 0 {} 0 0 0 19 {31.h} 8.28263 0.05021 0.09123 ++ {0.0} {} {31.n} 109.42641 0.22329 0.47877 ++ {0.0} {} 0.0 1.7271 0 {} 0 0 0 20 {32.h} 8.07560 0.04841 0.19604 ++ {0.0} {} {32.n} 120.40420 0.27999 1.14038 ++ {0.0} {} 0.0 2.6048 0 {} 0 0 0 21 {33.h} 7.75596 0.06397 0.08130 ++ {0.0} {} {33.n} 118.33076 0.23243 0.31094 ++ {0.0} {} 0.0 0.8034 0 {} 0 0 0 22 {28.h} 8.24486 0.06015 0.15392 ++ {0.0} {} {28.n} 120.80300 0.31040 1.01721 ++ {0.0} {} 0.0 1.8719 0 {} 0 0 0 23 {35.h} 8.09170 0.05061 0.08869 ++ {0.0} {} {35.n} 118.29813 0.20470 0.40845 ++ {0.0} {} 0.0 1.6712 0 {} 0 0 0 24 {36.h} 8.00001 0.06164 0.07663 ++ {0.0} {} {36.n} 116.08014 0.34183 0.43770 ++ {0.0} {} 0.0 0.8444 0 {} 0 0 0 25 {37.h} 7.98236 0.03613 0.17210 ++ {0.0} {} {37.n} 120.50780 0.23458 1.58057 ++ {0.0} {} 0.0 4.7958 0 {} 0 0 0 26 {38.h} 8.04893 0.06015 0.15392 ++ {0.0} {} {38.n} 119.21946 0.31040 1.01721 ++ {0.0} {} 0.0 1.8719 0 {} 0 0 0 27 {39.h} 8.23224 0.04414 0.14947 ++ {0.0} {} {39.n} 119.06303 0.33258 1.11748 ++ {0.0} {} 0.0 2.1027 0 {} 0 0 0 28 {} 8.20172 0.04879 0.18789 ++ {0.0} {} {} 120.84624 0.21468 1.85761 ++ {0.0} {} 0.0 2.8305 0 {} 0 0 0 29 {48.h} 8.17696 0.03314 0.20292 ++ {0.0} {} {48.n} 119.82001 0.25046 0.84008 ++ {0.0} {} 0.0 4.0490 0 {} 0 0 0 30 {12.h} 8.30955 0.08600 0.12286 ++ {0.0} {} {12.n} 120.75636 0.32200 0.50414 ++ {0.0} {} 0.0 1.8734 0 {} 0 0 0 31 {46.h} 8.27196 0.04402 0.09770 ++ {0.0} {} {46.n} 120.08049 0.27506 0.95472 ++ {0.0} {} 0.0 3.9804 0 {} 0 0 0 32 {47.h} 8.02497 0.03613 0.05560 ++ {0.0} {} {47.n} 121.40012 0.23458 0.39120 ++ {0.0} {} 0.0 4.7958 0 {} 0 0 0 33 {45.h} 8.24277 0.04940 0.10331 ++ {0.0} {} {45.n} 120.57689 0.34174 0.74169 ++ {0.0} {} 0.0 3.3262 0 {} 0 0 0 34 {34.h} 8.01970 0.04469 0.06718 ++ {0.0} {} {34.n} 119.13830 0.21468 0.41928 ++ {0.0} {} 0.0 2.8305 0 {} 0 0 0 35 {30.h} 8.27250 0.02595 0.05826 ++ {0.0} {} {30.n} 118.10000 0.18182 0.63611 ++ {0.0} {} 0.0 15.0441 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 3006.698 Hz . . . 4.775 . . 31015 10 2 . . C 13 C-aliphatic . 'not observed' 9648.514 Hz . . . 45.114 . . 31015 10 3 . . N 15 HN . 'not observed' 1458.071 Hz . . . 119.1549 . . 31015 10 stop_ save_ save_spectral_peak_list_11 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_11 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 11 _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 6 _Spectral_peak_list.Experiment_name '3D HNCACB' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 N15 PV31_phage_10pt2_Hz_gNhsqc_IPAP_051021_downfield.nv 4194.63085937 1800.0 599.549987793 60.7589988708 H1.L H1.P H1.W H1.B H1.E H1.J H1.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {7.h} 7.63579 0.04989 0.09574 ++ {0.0} {} {7.n} 123.74767 0.16515 0.33119 ++ {0.0} {} 0.0 1.5866 0 {} 0 0 0 1 {8.h} 7.84474 0.07891 0.11273 ++ {0.0} {} {8.n} 119.31517 0.25270 0.31017 ++ {0.0} {} 0.0 0.7341 0 {} 0 0 0 2 {9.h} 7.93107 0.05592 0.11923 ++ {0.0} {} {9.n} 119.79710 0.19252 0.52988 ++ {0.0} {} 0.0 1.9033 0 {} 0 0 0 3 {10.h} 8.07684 0.07734 0.21795 ++ {0.0} {} {10.n} 121.52818 0.33587 1.97309 ++ {0.0} {} 0.0 3.6300 0 {} 0 0 0 4 {11.h} 8.33191 0.09541 0.14111 ++ {0.0} {} {11.n} 119.16041 0.18369 0.30096 ++ {0.0} {} 0.0 1.0191 0 {} 0 0 0 5 {12.h} 8.32707 0.06385 0.15714 ++ {0.0} {} {12.n} 121.84161 0.40125 0.70013 ++ {0.0} {} 0.0 2.1430 0 {} 0 0 0 6 {13.h} 8.19421 0.05455 0.09367 ++ {0.0} {} {13.n} 117.32789 0.17108 0.34610 ++ {0.0} {} 0.0 1.6966 0 {} 0 0 0 7 {14.h} 7.71021 0.04825 0.09868 ++ {0.0} {} {14.n} 116.97343 0.17241 0.36775 ++ {0.0} {} 0.0 1.9464 0 {} 0 0 0 8 {15.h} 7.42967 0.04382 0.04884 ++ {0.0} {} {15.n} 116.69356 0.18669 0.20586 ++ {0.0} {} 0.0 0.5980 0 {} 0 0 0 9 {20.h} 7.17949 0.05884 0.09278 ++ {0.0} {} {20.n} 120.27458 0.16639 0.24082 ++ {0.0} {} 0.0 0.9918 0 {} 0 0 0 10 {21.h} 8.53191 0.07991 0.12983 ++ {0.0} {} {21.n} 122.84056 0.21540 0.30979 ++ {0.0} {} 0.0 1.0494 0 {} 0 0 0 11 {22.h} 8.46217 0.04658 0.06600 ++ {0.0} {} {22.n} 118.10212 0.21154 0.33264 ++ {0.0} {} 0.0 0.9615 0 {} 0 0 0 12 {23.h} 8.13008 0.04483 0.26304 ++ {0.0} {} {23.n} 121.40333 0.24270 1.20931 ++ {0.0} {} 0.0 2.8134 0 {} 0 0 0 13 {24.h} 8.72852 0.04697 0.09805 ++ {0.0} {} {24.n} 121.34280 0.20900 0.39898 ++ {0.0} {} 0.0 2.3842 0 {} 0 0 0 14 {25.h} 8.59899 0.09057 0.10363 ++ {0.0} {} {25.n} 122.05013 0.18804 0.23563 ++ {0.0} {} 0.0 0.7639 0 {} 0 0 0 15 {26.h} 7.88492 0.08953 0.13065 ++ {0.0} {} {26.n} 122.25546 0.21720 0.34708 ++ {0.0} {} 0.0 1.1002 0 {} 0 0 0 16 {27.h} 8.34723 0.09462 0.21623 ++ {0.0} {} {27.n} 120.18604 0.23648 0.75467 ++ {0.0} {} 0.0 1.7210 0 {} 0 0 0 17 {28.h} 8.24486 0.04974 0.17286 ++ {0.0} {} {28.n} 122.02828 0.25222 0.70013 ++ {0.0} {} 0.0 3.6343 0 {} 0 0 0 18 {29.h} 8.20297 0.05411 0.07331 ++ {0.0} {} {29.n} 125.95877 0.21531 0.30773 ++ {0.0} {} 0.0 1.2027 0 {} 0 0 0 19 {30.h} 8.27248 0.03645 0.10386 ++ {0.0} {} {30.n} 119.15650 0.09123 0.28259 ++ {0.0} {} 0.0 0.9649 0 {} 0 0 0 20 {31.h} 8.28245 0.04574 0.08109 ++ {0.0} {} {31.n} 110.60672 0.14682 0.33211 ++ {0.0} {} 0.0 2.1102 0 {} 0 0 0 21 {32.h} 8.07564 0.07734 0.21795 ++ {0.0} {} {32.n} 121.52817 0.33587 1.79490 ++ {0.0} {} 0.0 3.6300 0 {} 0 0 0 22 {33.h} 7.75295 0.03229 0.07977 ++ {0.0} {} {33.n} 119.31614 0.22692 0.25152 ++ {0.0} {} 0.0 0.7926 0 {} 0 0 0 23 {} 8.03284 0.06072 0.22586 ++ {0.0} {} {} 120.48597 0.27018 0.57283 ++ {0.0} {} 0.0 2.2315 0 {} 0 0 0 24 {35.h} 8.09196 0.04871 0.11945 ++ {0.0} {} {35.n} 119.56375 0.18202 0.37020 ++ {0.0} {} 0.0 2.7113 0 {} 0 0 0 25 {36.h} 7.99883 0.05920 0.08886 ++ {0.0} {} {36.n} 117.22875 0.25819 0.41883 ++ {0.0} {} 0.0 1.3783 0 {} 0 0 0 26 {37.h} 7.98301 0.05787 0.08267 ++ {0.0} {} {37.n} 121.64301 0.20918 0.43100 ++ {0.0} {} 0.0 1.5316 0 {} 0 0 0 27 {38.h} 8.08266 0.04430 0.02807 ++ {0.0} {} {38.n} 120.48476 0.09845 0.04606 ++ {0.0} {} 0.0 0.5374 0 {} 0 0 0 28 {39.h} 8.23031 0.04483 0.16036 ++ {0.0} {} {39.n} 120.45676 0.24270 1.20931 ++ {0.0} {} 0.0 2.8134 0 {} 0 0 0 29 {45.h} 8.19109 0.04974 0.17286 ++ {0.0} {} {45.n} 122.01832 0.25222 0.70013 ++ {0.0} {} 0.0 3.6343 0 {} 0 0 0 30 {47.h} 8.02435 0.03288 0.06945 ++ {0.0} {} {47.n} 122.88467 0.22410 0.58988 ++ {0.0} {} 0.0 4.9578 0 {} 0 0 0 31 {48.h} 8.17600 0.03538 0.17286 ++ {0.0} {} {48.n} 121.31172 0.20056 0.89071 ++ {0.0} {} 0.0 4.4636 0 {} 0 0 0 32 {46.h} 8.27246 0.04847 0.09770 ++ {0.0} {} {46.n} 121.60551 0.27328 0.70013 ++ {0.0} {} 0.0 4.1863 0 {} 0 0 0 33 {34.h} 8.01211 0.04175 0.07035 ++ {0.0} {} {34.n} 120.29584 0.19031 0.36848 ++ {0.0} {} 0.0 3.1463 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 3006.698 Hz . . . 4.775 . . 31015 11 2 . . C 13 C-aliphatic . 'not observed' 9648.514 Hz . . . 45.114 . . 31015 11 3 . . N 15 HN . 'not observed' 1458.071 Hz . . . 119.149 . . 31015 11 stop_ save_ save_spectral_peak_list_12 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_12 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 12 _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 5 _Spectral_peak_list.Experiment_name '3D C(CO)NH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 N15 PV31_nt_16_gNhsqc_IPAP_050921_downfield.nv 4194.63085937 1800.0 599.549987793 60.7589988708 H1.L H1.P H1.W H1.B H1.E H1.J H1.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {7.h} 7.67453 0.03779 0.08964 ++ {0.0} {} {7.n} 123.78242 0.17811 0.41457 ++ {0.0} {} 0.0 4.8904 0 {} 0 0 0 1 {8.h} 7.86771 0.03782 0.07970 ++ {0.0} {} {8.n} 119.34998 0.18689 0.36825 ++ {0.0} {} 0.0 4.1349 0 {} 0 0 0 2 {9.h} 7.94695 0.03888 0.13274 ++ {0.0} {} {9.n} 120.02403 0.20421 0.80842 ++ {0.0} {} 0.0 7.0045 0 {} 0 0 0 3 {10.h} 8.10672 0.03444 0.07268 ++ {0.0} {} {10.n} 121.67418 0.20482 0.59041 ++ {0.0} {} 0.0 5.5154 0 {} 0 0 0 4 {11.h} 8.32551 0.03938 0.14495 ++ {0.0} {} {11.n} 119.20901 0.21750 0.59621 ++ {0.0} {} 0.0 4.4190 0 {} 0 0 0 5 {12.h} 8.31617 0.04276 0.09770 ++ {0.0} {} {12.n} 121.91679 0.23547 1.65357 ++ {0.0} {} 0.0 7.6111 0 {} 0 0 0 6 {13.h} 8.21221 0.02832 0.07174 ++ {0.0} {} {13.n} 117.41544 0.18739 0.44902 ++ {0.0} {} 0.0 8.5591 0 {} 0 0 0 7 {14.h} 7.72023 0.02746 0.05889 ++ {0.0} {} {14.n} 117.03329 0.17041 0.42042 ++ {0.0} {} 0.0 6.5883 0 {} 0 0 0 8 {15.h} 7.42829 0.03436 0.06998 ++ {0.0} {} {15.n} 116.70023 0.17483 0.41961 ++ {0.0} {} 0.0 4.6730 0 {} 0 0 0 9 {20.h} 7.17647 0.04139 0.08462 ++ {0.0} {} {20.n} 120.27087 0.21935 0.42430 ++ {0.0} {} 0.0 3.6600 0 {} 0 0 0 10 {21.h} 8.52800 0.03866 0.10329 ++ {0.0} {} {21.n} 122.70875 0.16864 0.42724 ++ {0.0} {} 0.0 5.9859 0 {} 0 0 0 11 {22.h} 8.45020 0.03225 0.07135 ++ {0.0} {} {22.n} 118.11425 0.22201 0.66028 ++ {0.0} {} 0.0 4.8133 0 {} 0 0 0 12 {23.h} 8.15220 0.03737 0.08267 ++ {0.0} {} {23.n} 121.64335 0.19342 0.82742 ++ {0.0} {} 0.0 12.1787 0 {} 0 0 0 13 {24.h} 8.75801 0.03189 0.09034 ++ {0.0} {} {24.n} 121.40046 0.19124 0.45577 ++ {0.0} {} 0.0 8.6507 0 {} 0 0 0 14 {25.h} 8.60518 0.03373 0.09425 ++ {0.0} {} {25.n} 122.08342 0.18172 0.43986 ++ {0.0} {} 0.0 6.2502 0 {} 0 0 0 15 {26.h} 7.89186 0.02646 0.08516 ++ {0.0} {} {25.n} 122.43752 0.17923 0.47750 ++ {0.0} {} 0.0 9.4132 0 {} 0 0 0 16 {28.h} 8.20657 0.04735 0.06764 ++ {0.0} {} {28.n} 122.03834 0.20459 1.08202 ++ {0.0} {} 0.0 8.6715 0 {} 0 0 0 17 {29.h} 8.20884 0.03177 0.07193 ++ {0.0} {} {29.n} 126.07040 0.17678 0.43170 ++ {0.0} {} 0.0 6.9026 0 {} 0 0 0 18 {30.h} 8.28806 0.04056 0.28985 ++ {0.0} {} {30.n} 119.85645 0.21144 0.95472 ++ {0.0} {} 0.0 7.7025 0 {} 0 0 0 19 {31.h} 8.29836 0.03615 0.10573 ++ {0.0} {} {31.n} 110.81794 0.17428 0.41772 ++ {0.0} {} 0.0 7.0449 0 {} 0 0 0 20 {32.h} 8.09487 0.05787 0.08267 ++ {0.0} {} {32.n} 121.60790 0.34466 2.95367 ++ {0.0} {} 0.0 9.1150 0 {} 0 0 0 21 {33.h} 7.75699 0.03691 0.08359 ++ {0.0} {} {33.n} 119.30579 0.21468 0.53880 ++ {0.0} {} 0.0 5.9499 0 {} 0 0 0 22 {34.h} 7.98349 0.04735 0.06764 ++ {0.0} {} {34.n} 120.40331 0.17281 1.35045 ++ {0.0} {} 0.0 6.7722 0 {} 0 0 0 23 {35.h} 8.09039 0.03573 0.15531 ++ {0.0} {} {35.n} 119.54043 0.18796 1.21158 ++ {0.0} {} 0.0 7.9243 0 {} 0 0 0 24 {36.h} 8.00364 0.03444 0.07268 ++ {0.0} {} {36.n} 117.17293 0.20482 0.59041 ++ {0.0} {} 0.0 5.5154 0 {} 0 0 0 25 {37.h} 7.97827 0.03791 0.17286 ++ {0.0} {} {37.n} 121.77074 0.20801 1.20886 ++ {0.0} {} 0.0 4.7551 0 {} 0 0 0 26 {38.h} 8.02925 0.05787 0.08267 ++ {0.0} {} {38.n} 120.47520 0.24303 1.30744 ++ {0.0} {} 0.0 5.5586 0 {} 0 0 0 27 {39.h} 8.24380 0.06394 0.21795 ++ {0.0} {} {39.n} 120.33007 0.29482 1.59120 ++ {0.0} {} 0.0 5.1910 0 {} 0 0 0 28 {45.h} 8.24882 0.04735 0.06764 ++ {0.0} {} {45.n} 121.98096 0.25827 0.70013 ++ {0.0} {} 0.0 6.8733 0 {} 0 0 0 29 {46.h} 8.27536 0.04801 0.14280 ++ {0.0} {} {46.n} 121.50992 0.29001 0.82742 ++ {0.0} {} 0.0 7.4973 0 {} 0 0 0 30 {47.h} 8.02479 0.03508 0.13405 ++ {0.0} {} {47.n} 122.79268 0.19684 1.83682 ++ {0.0} {} 0.0 8.8668 0 {} 0 0 0 31 {48.h} 8.17304 0.03698 0.27808 ++ {0.0} {} {48.n} 121.18732 0.25068 0.82742 ++ {0.0} {} 0.0 7.8204 0 {} 0 0 0 32 {27.h} 8.37137 0.03503 0.18789 ++ {0.0} {} {27.n} 120.37051 0.24645 0.95472 ++ {0.0} {} 0.0 10.5363 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 3002.602 Hz . . . 4.775 . . 31015 12 2 . . C 13 C . 'not observed' 9650.181 Hz . . . 43.140 . . 31015 12 3 . . N 15 HN . 'not observed' 1458.284 Hz . . . 119.150 . . 31015 12 stop_ save_ save_spectral_peak_list_13 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_13 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 13 _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 7 _Spectral_peak_list.Experiment_name '3D HNCO' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 N15 PV31_nt_16_gNhsqc_IPAP_050921_upfield.nv 4194.63085937 1800.0 599.549987793 60.7589988708 H1.L H1.P H1.W H1.B H1.E H1.J H1.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {7.h} 7.67419 0.03842 0.06755 ++ {0.0} {} {7.n} 122.25014 0.19409 0.34308 ++ {0.0} {} 0.0 3.6249 0 {} 0 0 0 1 {8.h} 7.85695 0.03082 0.06208 ++ {0.0} {} {8.n} 117.84276 0.19668 0.45701 ++ {0.0} {} 0.0 4.1653 0 {} 0 0 0 2 {9.h} 7.94720 0.03806 0.07891 ++ {0.0} {} {9.n} 118.48677 0.25485 0.68828 ++ {0.0} {} 0.0 4.9745 0 {} 0 0 0 3 {10.h} 8.09442 0.04896 0.08267 ++ {0.0} {} {10.n} 120.04588 0.40822 2.04987 ++ {0.0} {} 0.0 7.5667 0 {} 0 0 0 4 {11.h} 8.32610 0.03539 0.05416 ++ {0.0} {} {11.n} 117.64745 0.25099 0.39146 ++ {0.0} {} 0.0 3.0981 0 {} 0 0 0 5 {12.h} 8.31632 0.04975 0.09770 ++ {0.0} {} {12.n} 120.35764 0.37471 1.34161 ++ {0.0} {} 0.0 6.1764 0 {} 0 0 0 6 {13.h} 8.21197 0.02956 0.05881 ++ {0.0} {} {13.n} 115.86746 0.21974 0.45958 ++ {0.0} {} 0.0 6.5099 0 {} 0 0 0 7 {14.h} 7.72058 0.02698 0.04899 ++ {0.0} {} {14.n} 115.48384 0.21769 0.45700 ++ {0.0} {} 0.0 5.2462 0 {} 0 0 0 8 {15.h} 7.42829 0.03509 0.05626 ++ {0.0} {} {15.n} 115.16338 0.23770 0.38122 ++ {0.0} {} 0.0 3.5443 0 {} 0 0 0 9 {20.h} 7.17649 0.04325 0.06493 ++ {0.0} {} {20.n} 118.72579 0.23531 0.34920 ++ {0.0} {} 0.0 2.9624 0 {} 0 0 0 10 {21.h} 8.52754 0.03735 0.07365 ++ {0.0} {} {21.n} 121.16721 0.21969 0.42053 ++ {0.0} {} 0.0 5.1874 0 {} 0 0 0 11 {22.h} 8.45063 0.03038 0.05007 ++ {0.0} {} {22.n} 116.58249 0.24746 0.46125 ++ {0.0} {} 0.0 3.7289 0 {} 0 0 0 12 {23.h} 8.15225 0.04045 0.06764 ++ {0.0} {} {23.n} 120.10255 0.25686 0.82742 ++ {0.0} {} 0.0 8.7579 0 {} 0 0 0 13 {24.h} 8.75791 0.03184 0.06278 ++ {0.0} {} {24.n} 119.84754 0.22994 0.45531 ++ {0.0} {} 0.0 6.5400 0 {} 0 0 0 14 {25.h} 8.60521 0.03387 0.06346 ++ {0.0} {} {25.n} 120.52794 0.22772 0.42150 ++ {0.0} {} 0.0 4.8095 0 {} 0 0 0 15 {26.h} 7.89214 0.03302 0.07385 ++ {0.0} {} {26.n} 120.89133 0.22403 0.59046 ++ {0.0} {} 0.0 7.0195 0 {} 0 0 0 16 {27.h} 8.37152 0.03546 0.14546 ++ {0.0} {} {27.n} 118.81979 0.30723 0.95472 ++ {0.0} {} 0.0 8.2096 0 {} 0 0 0 17 {28.h} 8.20708 0.03683 0.05261 ++ {0.0} {} {28.n} 120.49208 0.28297 1.08202 ++ {0.0} {} 0.0 6.6964 0 {} 0 0 0 18 {29.h} 8.20912 0.03204 0.05807 ++ {0.0} {} {29.n} 124.51340 0.23600 0.49542 ++ {0.0} {} 0.0 5.2779 0 {} 0 0 0 19 {30.h} 8.28912 0.03483 0.08424 ++ {0.0} {} {30.n} 118.30669 0.20252 0.45486 ++ {0.0} {} 0.0 4.9278 0 {} 0 0 0 20 {31.h} 8.29830 0.03642 0.09673 ++ {0.0} {} {31.n} 109.25168 0.22198 0.54447 ++ {0.0} {} 0.0 5.0825 0 {} 0 0 0 21 {32.h} 8.09442 0.04896 0.08267 ++ {0.0} {} {32.n} 120.04588 0.40822 2.70974 ++ {0.0} {} 0.0 7.5667 0 {} 0 0 0 22 {33.h} 7.75645 0.03709 0.07645 ++ {0.0} {} {33.n} 117.76150 0.25796 0.67166 ++ {0.0} {} 0.0 4.6999 0 {} 0 0 0 23 {34.h} 7.98325 0.04735 0.06764 ++ {0.0} {} {34.n} 118.85925 0.22496 1.60735 ++ {0.0} {} 0.0 5.0444 0 {} 0 0 0 24 {35.h} 8.08975 0.03151 0.08766 ++ {0.0} {} {35.n} 117.99670 0.21755 0.74067 ++ {0.0} {} 0.0 5.5941 0 {} 0 0 0 25 {36.h} 8.00401 0.03444 0.06715 ++ {0.0} {} {36.n} 115.62830 0.27032 0.74014 ++ {0.0} {} 0.0 4.2159 0 {} 0 0 0 26 {37.h} 7.97855 0.04179 0.19367 ++ {0.0} {} {37.n} 120.23211 0.24095 1.71850 ++ {0.0} {} 0.0 3.9859 0 {} 0 0 0 27 {38.h} 8.02889 0.04735 0.06764 ++ {0.0} {} {38.n} 118.92135 0.29364 1.25282 ++ {0.0} {} 0.0 4.3902 0 {} 0 0 0 28 {39.h} 8.23891 0.04160 0.17796 ++ {0.0} {} {39.n} 118.80956 0.27437 0.82742 ++ {0.0} {} 0.0 3.8492 0 {} 0 0 0 29 {45.h} 8.24847 0.04735 0.06764 ++ {0.0} {} {45.n} 120.43627 0.30308 0.82742 ++ {0.0} {} 0.0 6.6245 0 {} 0 0 0 30 {46.h} 8.27515 0.05066 0.12776 ++ {0.0} {} {46.n} 119.97131 0.32074 0.82742 ++ {0.0} {} 0.0 6.9769 0 {} 0 0 0 31 {47.h} 8.02342 0.03579 0.15595 ++ {0.0} {} {47.n} 121.22613 0.23593 1.46390 ++ {0.0} {} 0.0 8.3813 0 {} 0 0 0 32 {48.h} 8.17357 0.03849 0.12776 ++ {0.0} {} {48.n} 119.65257 0.28314 0.70013 ++ {0.0} {} 0.0 6.9219 0 {} 0 0 0 33 {} 8.29847 0.04735 0.06764 ++ {0.0} {} {} 122.14140 0.40098 0.57283 ++ {0.0} {} 0.0 0.9931 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 3006.698 Hz . . . 4.775 . . 31015 13 2 . . C 13 CO . 'not observed' 3015.161 Hz . . . 174.114 . . 31015 13 3 . . N 15 HN . 'not observed' 1458.071 Hz . . . 119.149 . . 31015 13 stop_ save_