data_34576 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34576 _Entry.Title ; Solution structure of the Pax NRPS docking domain PaxB NDD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-26 _Entry.Accession_date 2020-11-26 _Entry.Last_release_date 2021-02-03 _Entry.Original_release_date 2021-02-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 J. Watzel J. . . . 34576 2 S. Sarawi S. . . . 34576 3 E. Duchardt-Ferner E. . . . 34576 4 H. Bode H. B. . . 34576 5 J. Woehnert J. . . . 34576 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN . 34576 'PROTEIN BINDING' . 34576 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34576 spectral_peak_list 2 34576 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 134 34576 '15N chemical shifts' 28 34576 '1H chemical shifts' 220 34576 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 . . 2021-06-02 . original BMRB . 34576 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7B2F 'BMRB Entry Tracking System' 34576 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34576 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33675014 _Citation.DOI 10.1007/s12104-021-10010-1 _Citation.Full_citation . _Citation.Title ; NMR resonance assignments for a docking domain pair with an attached thiolation domain from the PAX peptide-producing NRPS from Xenorhabdus cabanillasii. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 15 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 229 _Citation.Page_last 234 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Watzel J. . . . 34576 1 2 S. Sarawi S. . . . 34576 1 3 E. Duchardt-Ferner E. . . . 34576 1 4 H. Bode H. B. . . 34576 1 5 J. Woehnert J. . . . 34576 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34576 _Assembly.ID 1 _Assembly.Name 'Peptide synthetase XpsB (Modular protein) (E.C.2.7.7.58,5.1.1.12)' _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 . . . . . . 34576 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34576 _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 ; MNNNELTSLPLAERKRLLEL AKAAKLSRQHY ; _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 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.7.7.58,5.1.1.12 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3616.222 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 34576 1 2 . ASN . 34576 1 3 . ASN . 34576 1 4 . ASN . 34576 1 5 . GLU . 34576 1 6 . LEU . 34576 1 7 . THR . 34576 1 8 . SER . 34576 1 9 . LEU . 34576 1 10 . PRO . 34576 1 11 . LEU . 34576 1 12 . ALA . 34576 1 13 . GLU . 34576 1 14 . ARG . 34576 1 15 . LYS . 34576 1 16 . ARG . 34576 1 17 . LEU . 34576 1 18 . LEU . 34576 1 19 . GLU . 34576 1 20 . LEU . 34576 1 21 . ALA . 34576 1 22 . LYS . 34576 1 23 . ALA . 34576 1 24 . ALA . 34576 1 25 . LYS . 34576 1 26 . LEU . 34576 1 27 . SER . 34576 1 28 . ARG . 34576 1 29 . GLN . 34576 1 30 . HIS . 34576 1 31 . TYR . 34576 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 . MET 1 1 34576 1 . ASN 2 2 34576 1 . ASN 3 3 34576 1 . ASN 4 4 34576 1 . GLU 5 5 34576 1 . LEU 6 6 34576 1 . THR 7 7 34576 1 . SER 8 8 34576 1 . LEU 9 9 34576 1 . PRO 10 10 34576 1 . LEU 11 11 34576 1 . ALA 12 12 34576 1 . GLU 13 13 34576 1 . ARG 14 14 34576 1 . LYS 15 15 34576 1 . ARG 16 16 34576 1 . LEU 17 17 34576 1 . LEU 18 18 34576 1 . GLU 19 19 34576 1 . LEU 20 20 34576 1 . ALA 21 21 34576 1 . LYS 22 22 34576 1 . ALA 23 23 34576 1 . ALA 24 24 34576 1 . LYS 25 25 34576 1 . LEU 26 26 34576 1 . SER 27 27 34576 1 . ARG 28 28 34576 1 . GLN 29 29 34576 1 . HIS 30 30 34576 1 . TYR 31 31 34576 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 34576 _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 . 1427517 organism . 'Xenorhabdus cabanillasii JM26' 'Xenorhabdus cabanillasii' . . Bacteria . Xenorhabdus cabanillasii . . . . . . . . . . . XCR1_1150011 . 34576 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 34576 _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 . . . . . . . . pET-11a . . . 34576 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34576 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM [U-15N] PaxB NDD, 50 mM sodium phosphate, 100 mM sodium chloride, 5 % [U-2H] D2O, 100 uM DSS, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PaxB NDD' [U-15N] . . 1 $entity_1 . . 300 . . uM . . . . 34576 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 34576 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34576 1 4 D2O [U-2H] . . . . . . 5 . . % . . . . 34576 1 5 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 34576 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34576 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM [U-15N] PaxB NDD, 50 mM sodium phosphate, 100 mM sodium chloride, 5 % [U-2H] D2O, 100 uM DSS, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PaxB NDD' [U-15N] . . 1 $entity_1 . . 300 . . uM . . . . 34576 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 34576 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34576 2 4 D2O [U-2H] . . . . . . 5 . . % . . . . 34576 2 5 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 34576 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34576 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM [U-10% 13C; U-15N] PaxB NDD, 50 mM sodium phosphate, 100 mM sodium chloride, 5 % [U-2H] D2O, 100 uM DSS, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PaxB NDD' '[U-10% 13C; U-15N]' . . 1 $entity_1 . . 300 . . uM . . . . 34576 3 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 34576 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34576 3 4 D2O [U-2H] . . . . . . 5 . . % . . . . 34576 3 5 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 34576 3 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 34576 _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' 100 . mM 34576 1 pH 6.5 . pH 34576 1 pressure 1 . atm 34576 1 temperature 293 . K 34576 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34576 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34576 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34576 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34576 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.8.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34576 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34576 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34576 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34576 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34576 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34576 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version 3.98 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34576 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34576 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34576 _Software.ID 5 _Software.Type . _Software.Name OPALp _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Guntert' . . 34576 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34576 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34576 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34576 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34576 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34576 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 800 . . . 34576 1 2 NMR_spectrometer_2 Bruker 'AVANCE II' . 600 . . . 34576 1 3 NMR_spectrometer_3 Bruker 'AVANCE III HD' . 700 . . . 34576 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 34576 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34576 1 2 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34576 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34576 1 4 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34576 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34576 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34576 1 7 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34576 1 8 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34576 1 9 '3D H(CCO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34576 1 10 '3D C(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34576 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 34576 _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 . . . . . 34576 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34576 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34576 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 34576 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34576 1 2 '3D HNCO' . . . 34576 1 3 '3D 1H-15N NOESY' . . . 34576 1 4 '3D 1H-13C NOESY aliphatic' . . . 34576 1 5 '2D 1H-13C HSQC aliphatic' . . . 34576 1 6 '3D HBHA(CO)NH' . . . 34576 1 7 '3D HNCACB' . . . 34576 1 8 '2D 1H-13C HSQC aliphatic' . . . 34576 1 9 '3D H(CCO)NH' . . . 34576 1 10 '3D C(CO)NH' . . . 34576 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 MET HA H 1 4.069 0.000 . 1 . . . . A 1 MET HA . 34576 1 2 . 1 . 1 1 1 MET HB2 H 1 2.124 0.000 . 1 . . . . A 1 MET HB2 . 34576 1 3 . 1 . 1 1 1 MET HB3 H 1 2.124 0.000 . 1 . . . . A 1 MET HB3 . 34576 1 4 . 1 . 1 1 1 MET HG2 H 1 2.596 0.000 . 2 . . . . A 1 MET HG2 . 34576 1 5 . 1 . 1 1 1 MET HG3 H 1 2.571 0.000 . 2 . . . . A 1 MET HG3 . 34576 1 6 . 1 . 1 1 1 MET CA C 13 55.283 0.000 . 1 . . . . A 1 MET CA . 34576 1 7 . 1 . 1 1 1 MET CB C 13 33.346 0.000 . 1 . . . . A 1 MET CB . 34576 1 8 . 1 . 1 1 1 MET CG C 13 31.024 0.000 . 1 . . . . A 1 MET CG . 34576 1 9 . 1 . 1 2 2 ASN HA H 1 4.768 0.000 . 1 . . . . A 2 ASN HA . 34576 1 10 . 1 . 1 2 2 ASN HB2 H 1 2.868 0.000 . 2 . . . . A 2 ASN HB2 . 34576 1 11 . 1 . 1 2 2 ASN HB3 H 1 2.831 0.000 . 2 . . . . A 2 ASN HB3 . 34576 1 12 . 1 . 1 2 2 ASN C C 13 174.850 0.000 . 1 . . . . A 2 ASN C . 34576 1 13 . 1 . 1 2 2 ASN CA C 13 53.088 0.000 . 1 . . . . A 2 ASN CA . 34576 1 14 . 1 . 1 2 2 ASN CB C 13 38.947 0.000 . 1 . . . . A 2 ASN CB . 34576 1 15 . 1 . 1 3 3 ASN H H 1 8.715 0.000 . 1 . . . . A 3 ASN H . 34576 1 16 . 1 . 1 3 3 ASN HA H 1 4.634 0.000 . 1 . . . . A 3 ASN HA . 34576 1 17 . 1 . 1 3 3 ASN HB2 H 1 2.832 0.000 . 2 . . . . A 3 ASN HB2 . 34576 1 18 . 1 . 1 3 3 ASN HB3 H 1 2.792 0.000 . 2 . . . . A 3 ASN HB3 . 34576 1 19 . 1 . 1 3 3 ASN C C 13 175.504 0.000 . 1 . . . . A 3 ASN C . 34576 1 20 . 1 . 1 3 3 ASN CA C 13 53.789 0.000 . 1 . . . . A 3 ASN CA . 34576 1 21 . 1 . 1 3 3 ASN CB C 13 38.623 0.000 . 1 . . . . A 3 ASN CB . 34576 1 22 . 1 . 1 3 3 ASN N N 15 119.938 0.000 . 1 . . . . A 3 ASN N . 34576 1 23 . 1 . 1 4 4 ASN H H 1 8.536 0.000 . 1 . . . . A 4 ASN H . 34576 1 24 . 1 . 1 4 4 ASN HA H 1 4.636 0.000 . 1 . . . . A 4 ASN HA . 34576 1 25 . 1 . 1 4 4 ASN HB2 H 1 2.826 0.000 . 2 . . . . A 4 ASN HB2 . 34576 1 26 . 1 . 1 4 4 ASN HB3 H 1 2.796 0.000 . 2 . . . . A 4 ASN HB3 . 34576 1 27 . 1 . 1 4 4 ASN C C 13 175.675 0.000 . 1 . . . . A 4 ASN C . 34576 1 28 . 1 . 1 4 4 ASN CA C 13 54.066 0.000 . 1 . . . . A 4 ASN CA . 34576 1 29 . 1 . 1 4 4 ASN CB C 13 38.612 0.000 . 1 . . . . A 4 ASN CB . 34576 1 30 . 1 . 1 4 4 ASN N N 15 118.860 0.000 . 1 . . . . A 4 ASN N . 34576 1 31 . 1 . 1 5 5 GLU H H 1 8.348 0.000 . 1 . . . . A 5 GLU H . 34576 1 32 . 1 . 1 5 5 GLU HA H 1 4.239 0.000 . 1 . . . . A 5 GLU HA . 34576 1 33 . 1 . 1 5 5 GLU HB2 H 1 2.067 0.000 . 2 . . . . A 5 GLU HB2 . 34576 1 34 . 1 . 1 5 5 GLU HB3 H 1 1.998 0.000 . 2 . . . . A 5 GLU HB3 . 34576 1 35 . 1 . 1 5 5 GLU HG2 H 1 2.288 0.000 . 2 . . . . A 5 GLU HG2 . 34576 1 36 . 1 . 1 5 5 GLU HG3 H 1 2.250 0.000 . 2 . . . . A 5 GLU HG3 . 34576 1 37 . 1 . 1 5 5 GLU C C 13 177.137 0.000 . 1 . . . . A 5 GLU C . 34576 1 38 . 1 . 1 5 5 GLU CA C 13 57.223 0.000 . 1 . . . . A 5 GLU CA . 34576 1 39 . 1 . 1 5 5 GLU CB C 13 30.042 0.000 . 1 . . . . A 5 GLU CB . 34576 1 40 . 1 . 1 5 5 GLU CG C 13 36.399 0.000 . 1 . . . . A 5 GLU CG . 34576 1 41 . 1 . 1 5 5 GLU N N 15 120.726 0.000 . 1 . . . . A 5 GLU N . 34576 1 42 . 1 . 1 6 6 LEU H H 1 8.231 0.000 . 1 . . . . A 6 LEU H . 34576 1 43 . 1 . 1 6 6 LEU HA H 1 4.315 0.000 . 1 . . . . A 6 LEU HA . 34576 1 44 . 1 . 1 6 6 LEU HB2 H 1 1.733 0.000 . 2 . . . . A 6 LEU HB2 . 34576 1 45 . 1 . 1 6 6 LEU HB3 H 1 1.611 0.000 . 2 . . . . A 6 LEU HB3 . 34576 1 46 . 1 . 1 6 6 LEU HG H 1 1.618 0.000 . 1 . . . . A 6 LEU HG . 34576 1 47 . 1 . 1 6 6 LEU HD11 H 1 0.936 0.000 . 2 . . . . A 6 LEU HD11 . 34576 1 48 . 1 . 1 6 6 LEU HD12 H 1 0.936 0.000 . 2 . . . . A 6 LEU HD12 . 34576 1 49 . 1 . 1 6 6 LEU HD13 H 1 0.936 0.000 . 2 . . . . A 6 LEU HD13 . 34576 1 50 . 1 . 1 6 6 LEU HD21 H 1 0.881 0.000 . 2 . . . . A 6 LEU HD21 . 34576 1 51 . 1 . 1 6 6 LEU HD22 H 1 0.881 0.000 . 2 . . . . A 6 LEU HD22 . 34576 1 52 . 1 . 1 6 6 LEU HD23 H 1 0.881 0.000 . 2 . . . . A 6 LEU HD23 . 34576 1 53 . 1 . 1 6 6 LEU C C 13 178.131 0.000 . 1 . . . . A 6 LEU C . 34576 1 54 . 1 . 1 6 6 LEU CA C 13 55.834 0.000 . 1 . . . . A 6 LEU CA . 34576 1 55 . 1 . 1 6 6 LEU CB C 13 42.194 0.000 . 1 . . . . A 6 LEU CB . 34576 1 56 . 1 . 1 6 6 LEU CG C 13 27.111 0.000 . 1 . . . . A 6 LEU CG . 34576 1 57 . 1 . 1 6 6 LEU CD1 C 13 25.084 0.000 . 2 . . . . A 6 LEU CD1 . 34576 1 58 . 1 . 1 6 6 LEU CD2 C 13 23.625 0.000 . 2 . . . . A 6 LEU CD2 . 34576 1 59 . 1 . 1 6 6 LEU N N 15 121.757 0.000 . 1 . . . . A 6 LEU N . 34576 1 60 . 1 . 1 7 7 THR H H 1 7.934 0.000 . 1 . . . . A 7 THR H . 34576 1 61 . 1 . 1 7 7 THR HA H 1 4.194 0.000 . 1 . . . . A 7 THR HA . 34576 1 62 . 1 . 1 7 7 THR HB H 1 4.277 0.000 . 1 . . . . A 7 THR HB . 34576 1 63 . 1 . 1 7 7 THR HG21 H 1 1.230 0.000 . 1 . . . . A 7 THR HG21 . 34576 1 64 . 1 . 1 7 7 THR HG22 H 1 1.230 0.000 . 1 . . . . A 7 THR HG22 . 34576 1 65 . 1 . 1 7 7 THR HG23 H 1 1.230 0.000 . 1 . . . . A 7 THR HG23 . 34576 1 66 . 1 . 1 7 7 THR C C 13 174.745 0.000 . 1 . . . . A 7 THR C . 34576 1 67 . 1 . 1 7 7 THR CA C 13 62.855 0.000 . 1 . . . . A 7 THR CA . 34576 1 68 . 1 . 1 7 7 THR CB C 13 69.460 0.000 . 1 . . . . A 7 THR CB . 34576 1 69 . 1 . 1 7 7 THR CG2 C 13 21.717 0.000 . 1 . . . . A 7 THR CG2 . 34576 1 70 . 1 . 1 7 7 THR N N 15 112.010 0.000 . 1 . . . . A 7 THR N . 34576 1 71 . 1 . 1 8 8 SER H H 1 8.065 0.000 . 1 . . . . A 8 SER H . 34576 1 72 . 1 . 1 8 8 SER HA H 1 4.476 0.000 . 1 . . . . A 8 SER HA . 34576 1 73 . 1 . 1 8 8 SER HB2 H 1 3.895 0.000 . 1 . . . . A 8 SER HB2 . 34576 1 74 . 1 . 1 8 8 SER HB3 H 1 3.895 0.000 . 1 . . . . A 8 SER HB3 . 34576 1 75 . 1 . 1 8 8 SER C C 13 174.280 0.000 . 1 . . . . A 8 SER C . 34576 1 76 . 1 . 1 8 8 SER CA C 13 58.413 0.000 . 1 . . . . A 8 SER CA . 34576 1 77 . 1 . 1 8 8 SER CB C 13 63.810 0.000 . 1 . . . . A 8 SER CB . 34576 1 78 . 1 . 1 8 8 SER N N 15 116.776 0.000 . 1 . . . . A 8 SER N . 34576 1 79 . 1 . 1 9 9 LEU H H 1 7.970 0.000 . 1 . . . . A 9 LEU H . 34576 1 80 . 1 . 1 9 9 LEU HA H 1 4.627 0.000 . 1 . . . . A 9 LEU HA . 34576 1 81 . 1 . 1 9 9 LEU HB2 H 1 1.448 0.000 . 1 . . . . A 9 LEU HB2 . 34576 1 82 . 1 . 1 9 9 LEU HB3 H 1 1.448 0.000 . 1 . . . . A 9 LEU HB3 . 34576 1 83 . 1 . 1 9 9 LEU HG H 1 1.649 0.000 . 1 . . . . A 9 LEU HG . 34576 1 84 . 1 . 1 9 9 LEU HD11 H 1 0.921 0.000 . 2 . . . . A 9 LEU HD11 . 34576 1 85 . 1 . 1 9 9 LEU HD12 H 1 0.921 0.000 . 2 . . . . A 9 LEU HD12 . 34576 1 86 . 1 . 1 9 9 LEU HD13 H 1 0.921 0.000 . 2 . . . . A 9 LEU HD13 . 34576 1 87 . 1 . 1 9 9 LEU HD21 H 1 0.970 0.000 . 2 . . . . A 9 LEU HD21 . 34576 1 88 . 1 . 1 9 9 LEU HD22 H 1 0.970 0.000 . 2 . . . . A 9 LEU HD22 . 34576 1 89 . 1 . 1 9 9 LEU HD23 H 1 0.970 0.000 . 2 . . . . A 9 LEU HD23 . 34576 1 90 . 1 . 1 9 9 LEU CA C 13 53.598 0.000 . 1 . . . . A 9 LEU CA . 34576 1 91 . 1 . 1 9 9 LEU CB C 13 42.197 0.000 . 1 . . . . A 9 LEU CB . 34576 1 92 . 1 . 1 9 9 LEU CG C 13 26.916 0.000 . 1 . . . . A 9 LEU CG . 34576 1 93 . 1 . 1 9 9 LEU CD1 C 13 25.753 0.000 . 2 . . . . A 9 LEU CD1 . 34576 1 94 . 1 . 1 9 9 LEU CD2 C 13 24.116 0.000 . 2 . . . . A 9 LEU CD2 . 34576 1 95 . 1 . 1 9 9 LEU N N 15 124.568 0.000 . 1 . . . . A 9 LEU N . 34576 1 96 . 1 . 1 10 10 PRO HA H 1 4.502 0.000 . 1 . . . . A 10 PRO HA . 34576 1 97 . 1 . 1 10 10 PRO HB2 H 1 2.459 0.000 . 2 . . . . A 10 PRO HB2 . 34576 1 98 . 1 . 1 10 10 PRO HB3 H 1 1.944 0.000 . 2 . . . . A 10 PRO HB3 . 34576 1 99 . 1 . 1 10 10 PRO HG2 H 1 2.106 0.000 . 1 . . . . A 10 PRO HG2 . 34576 1 100 . 1 . 1 10 10 PRO HG3 H 1 2.106 0.000 . 1 . . . . A 10 PRO HG3 . 34576 1 101 . 1 . 1 10 10 PRO HD2 H 1 3.955 0.000 . 2 . . . . A 10 PRO HD2 . 34576 1 102 . 1 . 1 10 10 PRO HD3 H 1 3.592 0.000 . 2 . . . . A 10 PRO HD3 . 34576 1 103 . 1 . 1 10 10 PRO C C 13 177.637 0.000 . 1 . . . . A 10 PRO C . 34576 1 104 . 1 . 1 10 10 PRO CA C 13 63.031 0.000 . 1 . . . . A 10 PRO CA . 34576 1 105 . 1 . 1 10 10 PRO CB C 13 32.255 0.000 . 1 . . . . A 10 PRO CB . 34576 1 106 . 1 . 1 10 10 PRO CG C 13 27.908 0.000 . 1 . . . . A 10 PRO CG . 34576 1 107 . 1 . 1 10 10 PRO CD C 13 50.716 0.000 . 1 . . . . A 10 PRO CD . 34576 1 108 . 1 . 1 11 11 LEU H H 1 8.591 0.000 . 1 . . . . A 11 LEU H . 34576 1 109 . 1 . 1 11 11 LEU HA H 1 3.992 0.000 . 1 . . . . A 11 LEU HA . 34576 1 110 . 1 . 1 11 11 LEU HB2 H 1 1.690 0.000 . 1 . . . . A 11 LEU HB2 . 34576 1 111 . 1 . 1 11 11 LEU HB3 H 1 1.690 0.000 . 1 . . . . A 11 LEU HB3 . 34576 1 112 . 1 . 1 11 11 LEU HG H 1 1.641 0.000 . 1 . . . . A 11 LEU HG . 34576 1 113 . 1 . 1 11 11 LEU HD11 H 1 0.962 0.000 . 2 . . . . A 11 LEU HD11 . 34576 1 114 . 1 . 1 11 11 LEU HD12 H 1 0.962 0.000 . 2 . . . . A 11 LEU HD12 . 34576 1 115 . 1 . 1 11 11 LEU HD13 H 1 0.962 0.000 . 2 . . . . A 11 LEU HD13 . 34576 1 116 . 1 . 1 11 11 LEU HD21 H 1 0.925 0.000 . 2 . . . . A 11 LEU HD21 . 34576 1 117 . 1 . 1 11 11 LEU HD22 H 1 0.925 0.000 . 2 . . . . A 11 LEU HD22 . 34576 1 118 . 1 . 1 11 11 LEU HD23 H 1 0.925 0.000 . 2 . . . . A 11 LEU HD23 . 34576 1 119 . 1 . 1 11 11 LEU C C 13 178.564 0.000 . 1 . . . . A 11 LEU C . 34576 1 120 . 1 . 1 11 11 LEU CA C 13 58.308 0.000 . 1 . . . . A 11 LEU CA . 34576 1 121 . 1 . 1 11 11 LEU CB C 13 41.819 0.000 . 1 . . . . A 11 LEU CB . 34576 1 122 . 1 . 1 11 11 LEU CG C 13 27.124 0.000 . 1 . . . . A 11 LEU CG . 34576 1 123 . 1 . 1 11 11 LEU CD1 C 13 24.116 0.000 . 2 . . . . A 11 LEU CD1 . 34576 1 124 . 1 . 1 11 11 LEU CD2 C 13 24.422 0.000 . 2 . . . . A 11 LEU CD2 . 34576 1 125 . 1 . 1 11 11 LEU N N 15 124.058 0.000 . 1 . . . . A 11 LEU N . 34576 1 126 . 1 . 1 12 12 ALA H H 1 8.785 0.000 . 1 . . . . A 12 ALA H . 34576 1 127 . 1 . 1 12 12 ALA HA H 1 4.098 0.000 . 1 . . . . A 12 ALA HA . 34576 1 128 . 1 . 1 12 12 ALA HB1 H 1 1.455 0.000 . 1 . . . . A 12 ALA HB1 . 34576 1 129 . 1 . 1 12 12 ALA HB2 H 1 1.455 0.000 . 1 . . . . A 12 ALA HB2 . 34576 1 130 . 1 . 1 12 12 ALA HB3 H 1 1.455 0.000 . 1 . . . . A 12 ALA HB3 . 34576 1 131 . 1 . 1 12 12 ALA C C 13 180.354 0.000 . 1 . . . . A 12 ALA C . 34576 1 132 . 1 . 1 12 12 ALA CA C 13 55.015 0.000 . 1 . . . . A 12 ALA CA . 34576 1 133 . 1 . 1 12 12 ALA CB C 13 18.428 0.000 . 1 . . . . A 12 ALA CB . 34576 1 134 . 1 . 1 12 12 ALA N N 15 119.868 0.000 . 1 . . . . A 12 ALA N . 34576 1 135 . 1 . 1 13 13 GLU H H 1 7.537 0.000 . 1 . . . . A 13 GLU H . 34576 1 136 . 1 . 1 13 13 GLU HA H 1 4.424 0.000 . 1 . . . . A 13 GLU HA . 34576 1 137 . 1 . 1 13 13 GLU HB2 H 1 2.059 0.000 . 1 . . . . A 13 GLU HB2 . 34576 1 138 . 1 . 1 13 13 GLU HB3 H 1 2.059 0.000 . 1 . . . . A 13 GLU HB3 . 34576 1 139 . 1 . 1 13 13 GLU HG2 H 1 2.351 0.000 . 2 . . . . A 13 GLU HG2 . 34576 1 140 . 1 . 1 13 13 GLU HG3 H 1 2.316 0.000 . 2 . . . . A 13 GLU HG3 . 34576 1 141 . 1 . 1 13 13 GLU C C 13 178.057 0.000 . 1 . . . . A 13 GLU C . 34576 1 142 . 1 . 1 13 13 GLU CA C 13 57.769 0.000 . 1 . . . . A 13 GLU CA . 34576 1 143 . 1 . 1 13 13 GLU CB C 13 29.833 0.000 . 1 . . . . A 13 GLU CB . 34576 1 144 . 1 . 1 13 13 GLU CG C 13 35.470 0.000 . 1 . . . . A 13 GLU CG . 34576 1 145 . 1 . 1 13 13 GLU N N 15 118.424 0.000 . 1 . . . . A 13 GLU N . 34576 1 146 . 1 . 1 14 14 ARG H H 1 8.115 0.000 . 1 . . . . A 14 ARG H . 34576 1 147 . 1 . 1 14 14 ARG HA H 1 3.969 0.000 . 1 . . . . A 14 ARG HA . 34576 1 148 . 1 . 1 14 14 ARG HB2 H 1 1.928 0.000 . 1 . . . . A 14 ARG HB2 . 34576 1 149 . 1 . 1 14 14 ARG HB3 H 1 1.928 0.000 . 1 . . . . A 14 ARG HB3 . 34576 1 150 . 1 . 1 14 14 ARG HG2 H 1 1.714 0.000 . 2 . . . . A 14 ARG HG2 . 34576 1 151 . 1 . 1 14 14 ARG HG3 H 1 1.640 0.000 . 2 . . . . A 14 ARG HG3 . 34576 1 152 . 1 . 1 14 14 ARG HD2 H 1 3.270 0.000 . 2 . . . . A 14 ARG HD2 . 34576 1 153 . 1 . 1 14 14 ARG HD3 H 1 3.175 0.000 . 2 . . . . A 14 ARG HD3 . 34576 1 154 . 1 . 1 14 14 ARG C C 13 178.795 0.000 . 1 . . . . A 14 ARG C . 34576 1 155 . 1 . 1 14 14 ARG CA C 13 59.648 0.000 . 1 . . . . A 14 ARG CA . 34576 1 156 . 1 . 1 14 14 ARG CB C 13 30.203 0.000 . 1 . . . . A 14 ARG CB . 34576 1 157 . 1 . 1 14 14 ARG CG C 13 27.871 0.000 . 1 . . . . A 14 ARG CG . 34576 1 158 . 1 . 1 14 14 ARG CD C 13 43.788 0.000 . 1 . . . . A 14 ARG CD . 34576 1 159 . 1 . 1 14 14 ARG N N 15 120.122 0.000 . 1 . . . . A 14 ARG N . 34576 1 160 . 1 . 1 15 15 LYS H H 1 8.291 0.000 . 1 . . . . A 15 LYS H . 34576 1 161 . 1 . 1 15 15 LYS HA H 1 4.019 0.000 . 1 . . . . A 15 LYS HA . 34576 1 162 . 1 . 1 15 15 LYS HB2 H 1 1.882 0.000 . 1 . . . . A 15 LYS HB2 . 34576 1 163 . 1 . 1 15 15 LYS HB3 H 1 1.882 0.000 . 1 . . . . A 15 LYS HB3 . 34576 1 164 . 1 . 1 15 15 LYS HG2 H 1 1.564 0.000 . 2 . . . . A 15 LYS HG2 . 34576 1 165 . 1 . 1 15 15 LYS HG3 H 1 1.407 0.000 . 2 . . . . A 15 LYS HG3 . 34576 1 166 . 1 . 1 15 15 LYS HD2 H 1 1.665 0.000 . 1 . . . . A 15 LYS HD2 . 34576 1 167 . 1 . 1 15 15 LYS HD3 H 1 1.665 0.000 . 1 . . . . A 15 LYS HD3 . 34576 1 168 . 1 . 1 15 15 LYS HE2 H 1 2.946 0.000 . 1 . . . . A 15 LYS HE2 . 34576 1 169 . 1 . 1 15 15 LYS HE3 H 1 2.946 0.000 . 1 . . . . A 15 LYS HE3 . 34576 1 170 . 1 . 1 15 15 LYS C C 13 178.397 0.000 . 1 . . . . A 15 LYS C . 34576 1 171 . 1 . 1 15 15 LYS CA C 13 59.429 0.000 . 1 . . . . A 15 LYS CA . 34576 1 172 . 1 . 1 15 15 LYS CB C 13 32.455 0.000 . 1 . . . . A 15 LYS CB . 34576 1 173 . 1 . 1 15 15 LYS CG C 13 25.222 0.000 . 1 . . . . A 15 LYS CG . 34576 1 174 . 1 . 1 15 15 LYS CD C 13 29.460 0.000 . 1 . . . . A 15 LYS CD . 34576 1 175 . 1 . 1 15 15 LYS CE C 13 42.050 0.000 . 1 . . . . A 15 LYS CE . 34576 1 176 . 1 . 1 15 15 LYS N N 15 118.453 0.000 . 1 . . . . A 15 LYS N . 34576 1 177 . 1 . 1 16 16 ARG H H 1 7.746 0.000 . 1 . . . . A 16 ARG H . 34576 1 178 . 1 . 1 16 16 ARG HA H 1 4.086 0.000 . 1 . . . . A 16 ARG HA . 34576 1 179 . 1 . 1 16 16 ARG HB2 H 1 2.028 0.000 . 2 . . . . A 16 ARG HB2 . 34576 1 180 . 1 . 1 16 16 ARG HB3 H 1 1.919 0.000 . 2 . . . . A 16 ARG HB3 . 34576 1 181 . 1 . 1 16 16 ARG HG2 H 1 1.710 0.000 . 2 . . . . A 16 ARG HG2 . 34576 1 182 . 1 . 1 16 16 ARG HG3 H 1 1.504 0.000 . 2 . . . . A 16 ARG HG3 . 34576 1 183 . 1 . 1 16 16 ARG HD2 H 1 3.368 0.000 . 2 . . . . A 16 ARG HD2 . 34576 1 184 . 1 . 1 16 16 ARG HD3 H 1 3.120 0.000 . 2 . . . . A 16 ARG HD3 . 34576 1 185 . 1 . 1 16 16 ARG C C 13 178.895 0.000 . 1 . . . . A 16 ARG C . 34576 1 186 . 1 . 1 16 16 ARG CA C 13 58.855 0.000 . 1 . . . . A 16 ARG CA . 34576 1 187 . 1 . 1 16 16 ARG CB C 13 30.552 0.000 . 1 . . . . A 16 ARG CB . 34576 1 188 . 1 . 1 16 16 ARG CG C 13 27.635 0.000 . 1 . . . . A 16 ARG CG . 34576 1 189 . 1 . 1 16 16 ARG CD C 13 43.075 0.000 . 1 . . . . A 16 ARG CD . 34576 1 190 . 1 . 1 16 16 ARG N N 15 120.566 0.000 . 1 . . . . A 16 ARG N . 34576 1 191 . 1 . 1 17 17 LEU H H 1 8.176 0.000 . 1 . . . . A 17 LEU H . 34576 1 192 . 1 . 1 17 17 LEU HA H 1 4.080 0.000 . 1 . . . . A 17 LEU HA . 34576 1 193 . 1 . 1 17 17 LEU HB2 H 1 1.880 0.000 . 2 . . . . A 17 LEU HB2 . 34576 1 194 . 1 . 1 17 17 LEU HB3 H 1 1.504 0.000 . 2 . . . . A 17 LEU HB3 . 34576 1 195 . 1 . 1 17 17 LEU HG H 1 1.812 0.000 . 1 . . . . A 17 LEU HG . 34576 1 196 . 1 . 1 17 17 LEU HD11 H 1 0.862 0.000 . 2 . . . . A 17 LEU HD11 . 34576 1 197 . 1 . 1 17 17 LEU HD12 H 1 0.862 0.000 . 2 . . . . A 17 LEU HD12 . 34576 1 198 . 1 . 1 17 17 LEU HD13 H 1 0.862 0.000 . 2 . . . . A 17 LEU HD13 . 34576 1 199 . 1 . 1 17 17 LEU HD21 H 1 0.889 0.000 . 2 . . . . A 17 LEU HD21 . 34576 1 200 . 1 . 1 17 17 LEU HD22 H 1 0.889 0.000 . 2 . . . . A 17 LEU HD22 . 34576 1 201 . 1 . 1 17 17 LEU HD23 H 1 0.889 0.000 . 2 . . . . A 17 LEU HD23 . 34576 1 202 . 1 . 1 17 17 LEU C C 13 180.290 0.000 . 1 . . . . A 17 LEU C . 34576 1 203 . 1 . 1 17 17 LEU CA C 13 57.800 0.000 . 1 . . . . A 17 LEU CA . 34576 1 204 . 1 . 1 17 17 LEU CB C 13 41.714 0.000 . 1 . . . . A 17 LEU CB . 34576 1 205 . 1 . 1 17 17 LEU CG C 13 27.114 0.000 . 1 . . . . A 17 LEU CG . 34576 1 206 . 1 . 1 17 17 LEU CD1 C 13 22.827 0.000 . 2 . . . . A 17 LEU CD1 . 34576 1 207 . 1 . 1 17 17 LEU CD2 C 13 25.698 0.000 . 2 . . . . A 17 LEU CD2 . 34576 1 208 . 1 . 1 17 17 LEU N N 15 119.279 0.000 . 1 . . . . A 17 LEU N . 34576 1 209 . 1 . 1 18 18 LEU H H 1 8.085 0.000 . 1 . . . . A 18 LEU H . 34576 1 210 . 1 . 1 18 18 LEU HA H 1 4.180 0.000 . 1 . . . . A 18 LEU HA . 34576 1 211 . 1 . 1 18 18 LEU HB2 H 1 1.893 0.000 . 2 . . . . A 18 LEU HB2 . 34576 1 212 . 1 . 1 18 18 LEU HB3 H 1 1.633 0.000 . 2 . . . . A 18 LEU HB3 . 34576 1 213 . 1 . 1 18 18 LEU HG H 1 1.756 0.000 . 1 . . . . A 18 LEU HG . 34576 1 214 . 1 . 1 18 18 LEU HD11 H 1 0.905 0.000 . 2 . . . . A 18 LEU HD11 . 34576 1 215 . 1 . 1 18 18 LEU HD12 H 1 0.905 0.000 . 2 . . . . A 18 LEU HD12 . 34576 1 216 . 1 . 1 18 18 LEU HD13 H 1 0.905 0.000 . 2 . . . . A 18 LEU HD13 . 34576 1 217 . 1 . 1 18 18 LEU HD21 H 1 0.894 0.000 . 2 . . . . A 18 LEU HD21 . 34576 1 218 . 1 . 1 18 18 LEU HD22 H 1 0.894 0.000 . 2 . . . . A 18 LEU HD22 . 34576 1 219 . 1 . 1 18 18 LEU HD23 H 1 0.894 0.000 . 2 . . . . A 18 LEU HD23 . 34576 1 220 . 1 . 1 18 18 LEU C C 13 179.790 0.000 . 1 . . . . A 18 LEU C . 34576 1 221 . 1 . 1 18 18 LEU CA C 13 57.747 0.000 . 1 . . . . A 18 LEU CA . 34576 1 222 . 1 . 1 18 18 LEU CB C 13 41.810 0.000 . 1 . . . . A 18 LEU CB . 34576 1 223 . 1 . 1 18 18 LEU CG C 13 26.931 0.000 . 1 . . . . A 18 LEU CG . 34576 1 224 . 1 . 1 18 18 LEU CD1 C 13 24.967 0.000 . 2 . . . . A 18 LEU CD1 . 34576 1 225 . 1 . 1 18 18 LEU CD2 C 13 23.565 0.000 . 2 . . . . A 18 LEU CD2 . 34576 1 226 . 1 . 1 18 18 LEU N N 15 121.586 0.000 . 1 . . . . A 18 LEU N . 34576 1 227 . 1 . 1 19 19 GLU H H 1 8.115 0.000 . 1 . . . . A 19 GLU H . 34576 1 228 . 1 . 1 19 19 GLU HA H 1 4.081 0.000 . 1 . . . . A 19 GLU HA . 34576 1 229 . 1 . 1 19 19 GLU HB2 H 1 2.167 0.000 . 2 . . . . A 19 GLU HB2 . 34576 1 230 . 1 . 1 19 19 GLU HB3 H 1 2.109 0.000 . 2 . . . . A 19 GLU HB3 . 34576 1 231 . 1 . 1 19 19 GLU HG2 H 1 2.421 0.000 . 2 . . . . A 19 GLU HG2 . 34576 1 232 . 1 . 1 19 19 GLU HG3 H 1 2.340 0.000 . 2 . . . . A 19 GLU HG3 . 34576 1 233 . 1 . 1 19 19 GLU C C 13 179.561 0.000 . 1 . . . . A 19 GLU C . 34576 1 234 . 1 . 1 19 19 GLU CA C 13 58.859 0.000 . 1 . . . . A 19 GLU CA . 34576 1 235 . 1 . 1 19 19 GLU CB C 13 29.270 0.000 . 1 . . . . A 19 GLU CB . 34576 1 236 . 1 . 1 19 19 GLU CG C 13 36.295 0.001 . 1 . . . . A 19 GLU CG . 34576 1 237 . 1 . 1 19 19 GLU N N 15 120.086 0.000 . 1 . . . . A 19 GLU N . 34576 1 238 . 1 . 1 20 20 LEU H H 1 8.088 0.000 . 1 . . . . A 20 LEU H . 34576 1 239 . 1 . 1 20 20 LEU HA H 1 4.175 0.000 . 1 . . . . A 20 LEU HA . 34576 1 240 . 1 . 1 20 20 LEU HB2 H 1 1.861 0.000 . 2 . . . . A 20 LEU HB2 . 34576 1 241 . 1 . 1 20 20 LEU HB3 H 1 1.604 0.000 . 2 . . . . A 20 LEU HB3 . 34576 1 242 . 1 . 1 20 20 LEU HG H 1 1.804 0.000 . 1 . . . . A 20 LEU HG . 34576 1 243 . 1 . 1 20 20 LEU HD11 H 1 0.892 0.000 . 2 . . . . A 20 LEU HD11 . 34576 1 244 . 1 . 1 20 20 LEU HD12 H 1 0.892 0.000 . 2 . . . . A 20 LEU HD12 . 34576 1 245 . 1 . 1 20 20 LEU HD13 H 1 0.892 0.000 . 2 . . . . A 20 LEU HD13 . 34576 1 246 . 1 . 1 20 20 LEU HD21 H 1 0.921 0.000 . 2 . . . . A 20 LEU HD21 . 34576 1 247 . 1 . 1 20 20 LEU HD22 H 1 0.921 0.000 . 2 . . . . A 20 LEU HD22 . 34576 1 248 . 1 . 1 20 20 LEU HD23 H 1 0.921 0.000 . 2 . . . . A 20 LEU HD23 . 34576 1 249 . 1 . 1 20 20 LEU C C 13 179.359 0.000 . 1 . . . . A 20 LEU C . 34576 1 250 . 1 . 1 20 20 LEU CA C 13 57.440 0.000 . 1 . . . . A 20 LEU CA . 34576 1 251 . 1 . 1 20 20 LEU CB C 13 42.096 0.000 . 1 . . . . A 20 LEU CB . 34576 1 252 . 1 . 1 20 20 LEU CG C 13 26.877 0.000 . 1 . . . . A 20 LEU CG . 34576 1 253 . 1 . 1 20 20 LEU CD1 C 13 23.318 0.000 . 2 . . . . A 20 LEU CD1 . 34576 1 254 . 1 . 1 20 20 LEU CD2 C 13 25.299 0.000 . 2 . . . . A 20 LEU CD2 . 34576 1 255 . 1 . 1 20 20 LEU N N 15 121.396 0.000 . 1 . . . . A 20 LEU N . 34576 1 256 . 1 . 1 21 21 ALA H H 1 7.897 0.000 . 1 . . . . A 21 ALA H . 34576 1 257 . 1 . 1 21 21 ALA HA H 1 4.224 0.000 . 1 . . . . A 21 ALA HA . 34576 1 258 . 1 . 1 21 21 ALA HB1 H 1 1.509 0.000 . 1 . . . . A 21 ALA HB1 . 34576 1 259 . 1 . 1 21 21 ALA HB2 H 1 1.509 0.000 . 1 . . . . A 21 ALA HB2 . 34576 1 260 . 1 . 1 21 21 ALA HB3 H 1 1.509 0.000 . 1 . . . . A 21 ALA HB3 . 34576 1 261 . 1 . 1 21 21 ALA C C 13 179.925 0.000 . 1 . . . . A 21 ALA C . 34576 1 262 . 1 . 1 21 21 ALA CA C 13 53.990 0.000 . 1 . . . . A 21 ALA CA . 34576 1 263 . 1 . 1 21 21 ALA CB C 13 18.253 0.000 . 1 . . . . A 21 ALA CB . 34576 1 264 . 1 . 1 21 21 ALA N N 15 122.335 0.000 . 1 . . . . A 21 ALA N . 34576 1 265 . 1 . 1 22 22 LYS H H 1 7.926 0.000 . 1 . . . . A 22 LYS H . 34576 1 266 . 1 . 1 22 22 LYS HA H 1 4.089 0.000 . 1 . . . . A 22 LYS HA . 34576 1 267 . 1 . 1 22 22 LYS HB2 H 1 1.906 0.000 . 1 . . . . A 22 LYS HB2 . 34576 1 268 . 1 . 1 22 22 LYS HB3 H 1 1.906 0.000 . 1 . . . . A 22 LYS HB3 . 34576 1 269 . 1 . 1 22 22 LYS HG2 H 1 1.587 0.000 . 2 . . . . A 22 LYS HG2 . 34576 1 270 . 1 . 1 22 22 LYS HG3 H 1 1.430 0.000 . 2 . . . . A 22 LYS HG3 . 34576 1 271 . 1 . 1 22 22 LYS HD2 H 1 1.692 0.000 . 1 . . . . A 22 LYS HD2 . 34576 1 272 . 1 . 1 22 22 LYS HD3 H 1 1.692 0.000 . 1 . . . . A 22 LYS HD3 . 34576 1 273 . 1 . 1 22 22 LYS HE2 H 1 2.951 0.000 . 1 . . . . A 22 LYS HE2 . 34576 1 274 . 1 . 1 22 22 LYS HE3 H 1 2.951 0.000 . 1 . . . . A 22 LYS HE3 . 34576 1 275 . 1 . 1 22 22 LYS C C 13 178.166 0.000 . 1 . . . . A 22 LYS C . 34576 1 276 . 1 . 1 22 22 LYS CA C 13 58.565 0.000 . 1 . . . . A 22 LYS CA . 34576 1 277 . 1 . 1 22 22 LYS CB C 13 32.672 0.000 . 1 . . . . A 22 LYS CB . 34576 1 278 . 1 . 1 22 22 LYS CG C 13 25.048 0.000 . 1 . . . . A 22 LYS CG . 34576 1 279 . 1 . 1 22 22 LYS CD C 13 29.488 0.000 . 1 . . . . A 22 LYS CD . 34576 1 280 . 1 . 1 22 22 LYS CE C 13 42.058 0.000 . 1 . . . . A 22 LYS CE . 34576 1 281 . 1 . 1 22 22 LYS N N 15 119.231 0.000 . 1 . . . . A 22 LYS N . 34576 1 282 . 1 . 1 23 23 ALA H H 1 7.892 0.000 . 1 . . . . A 23 ALA H . 34576 1 283 . 1 . 1 23 23 ALA HA H 1 4.204 0.000 . 1 . . . . A 23 ALA HA . 34576 1 284 . 1 . 1 23 23 ALA HB1 H 1 1.474 0.000 . 1 . . . . A 23 ALA HB1 . 34576 1 285 . 1 . 1 23 23 ALA HB2 H 1 1.474 0.000 . 1 . . . . A 23 ALA HB2 . 34576 1 286 . 1 . 1 23 23 ALA HB3 H 1 1.474 0.000 . 1 . . . . A 23 ALA HB3 . 34576 1 287 . 1 . 1 23 23 ALA C C 13 179.161 0.000 . 1 . . . . A 23 ALA C . 34576 1 288 . 1 . 1 23 23 ALA CA C 13 53.804 0.000 . 1 . . . . A 23 ALA CA . 34576 1 289 . 1 . 1 23 23 ALA CB C 13 18.516 0.000 . 1 . . . . A 23 ALA CB . 34576 1 290 . 1 . 1 23 23 ALA N N 15 122.003 0.000 . 1 . . . . A 23 ALA N . 34576 1 291 . 1 . 1 24 24 ALA H H 1 7.961 0.000 . 1 . . . . A 24 ALA H . 34576 1 292 . 1 . 1 24 24 ALA HA H 1 4.228 0.000 . 1 . . . . A 24 ALA HA . 34576 1 293 . 1 . 1 24 24 ALA HB1 H 1 1.465 0.000 . 1 . . . . A 24 ALA HB1 . 34576 1 294 . 1 . 1 24 24 ALA HB2 H 1 1.465 0.000 . 1 . . . . A 24 ALA HB2 . 34576 1 295 . 1 . 1 24 24 ALA HB3 H 1 1.465 0.000 . 1 . . . . A 24 ALA HB3 . 34576 1 296 . 1 . 1 24 24 ALA C C 13 178.896 0.000 . 1 . . . . A 24 ALA C . 34576 1 297 . 1 . 1 24 24 ALA CA C 13 53.636 0.000 . 1 . . . . A 24 ALA CA . 34576 1 298 . 1 . 1 24 24 ALA CB C 13 18.516 0.000 . 1 . . . . A 24 ALA CB . 34576 1 299 . 1 . 1 24 24 ALA N N 15 121.518 0.000 . 1 . . . . A 24 ALA N . 34576 1 300 . 1 . 1 25 25 LYS H H 1 7.862 0.000 . 1 . . . . A 25 LYS H . 34576 1 301 . 1 . 1 25 25 LYS HA H 1 4.181 0.000 . 1 . . . . A 25 LYS HA . 34576 1 302 . 1 . 1 25 25 LYS HB2 H 1 1.893 0.000 . 2 . . . . A 25 LYS HB2 . 34576 1 303 . 1 . 1 25 25 LYS HB3 H 1 1.856 0.000 . 2 . . . . A 25 LYS HB3 . 34576 1 304 . 1 . 1 25 25 LYS HG2 H 1 1.529 0.000 . 2 . . . . A 25 LYS HG2 . 34576 1 305 . 1 . 1 25 25 LYS HG3 H 1 1.420 0.000 . 2 . . . . A 25 LYS HG3 . 34576 1 306 . 1 . 1 25 25 LYS HD2 H 1 1.690 0.000 . 1 . . . . A 25 LYS HD2 . 34576 1 307 . 1 . 1 25 25 LYS HD3 H 1 1.690 0.000 . 1 . . . . A 25 LYS HD3 . 34576 1 308 . 1 . 1 25 25 LYS HE2 H 1 2.977 0.000 . 1 . . . . A 25 LYS HE2 . 34576 1 309 . 1 . 1 25 25 LYS HE3 H 1 2.977 0.000 . 1 . . . . A 25 LYS HE3 . 34576 1 310 . 1 . 1 25 25 LYS C C 13 177.568 0.000 . 1 . . . . A 25 LYS C . 34576 1 311 . 1 . 1 25 25 LYS CA C 13 57.427 0.000 . 1 . . . . A 25 LYS CA . 34576 1 312 . 1 . 1 25 25 LYS CB C 13 32.654 0.000 . 1 . . . . A 25 LYS CB . 34576 1 313 . 1 . 1 25 25 LYS CG C 13 24.985 0.000 . 1 . . . . A 25 LYS CG . 34576 1 314 . 1 . 1 25 25 LYS CD C 13 29.230 0.000 . 1 . . . . A 25 LYS CD . 34576 1 315 . 1 . 1 25 25 LYS CE C 13 42.140 0.000 . 1 . . . . A 25 LYS CE . 34576 1 316 . 1 . 1 25 25 LYS N N 15 118.811 0.000 . 1 . . . . A 25 LYS N . 34576 1 317 . 1 . 1 26 26 LEU H H 1 7.963 0.000 . 1 . . . . A 26 LEU H . 34576 1 318 . 1 . 1 26 26 LEU HA H 1 4.309 0.000 . 1 . . . . A 26 LEU HA . 34576 1 319 . 1 . 1 26 26 LEU HB2 H 1 1.715 0.000 . 2 . . . . A 26 LEU HB2 . 34576 1 320 . 1 . 1 26 26 LEU HB3 H 1 1.615 0.000 . 2 . . . . A 26 LEU HB3 . 34576 1 321 . 1 . 1 26 26 LEU HG H 1 1.708 0.000 . 1 . . . . A 26 LEU HG . 34576 1 322 . 1 . 1 26 26 LEU HD11 H 1 0.876 0.000 . 2 . . . . A 26 LEU HD11 . 34576 1 323 . 1 . 1 26 26 LEU HD12 H 1 0.876 0.000 . 2 . . . . A 26 LEU HD12 . 34576 1 324 . 1 . 1 26 26 LEU HD13 H 1 0.876 0.000 . 2 . . . . A 26 LEU HD13 . 34576 1 325 . 1 . 1 26 26 LEU HD21 H 1 0.915 0.000 . 2 . . . . A 26 LEU HD21 . 34576 1 326 . 1 . 1 26 26 LEU HD22 H 1 0.915 0.000 . 2 . . . . A 26 LEU HD22 . 34576 1 327 . 1 . 1 26 26 LEU HD23 H 1 0.915 0.000 . 2 . . . . A 26 LEU HD23 . 34576 1 328 . 1 . 1 26 26 LEU C C 13 177.997 0.000 . 1 . . . . A 26 LEU C . 34576 1 329 . 1 . 1 26 26 LEU CA C 13 55.833 0.000 . 1 . . . . A 26 LEU CA . 34576 1 330 . 1 . 1 26 26 LEU CB C 13 42.200 0.000 . 1 . . . . A 26 LEU CB . 34576 1 331 . 1 . 1 26 26 LEU CG C 13 26.962 0.000 . 1 . . . . A 26 LEU CG . 34576 1 332 . 1 . 1 26 26 LEU CD1 C 13 23.273 0.000 . 2 . . . . A 26 LEU CD1 . 34576 1 333 . 1 . 1 26 26 LEU CD2 C 13 24.997 0.000 . 2 . . . . A 26 LEU CD2 . 34576 1 334 . 1 . 1 26 26 LEU N N 15 121.013 0.000 . 1 . . . . A 26 LEU N . 34576 1 335 . 1 . 1 27 27 SER H H 1 8.098 0.000 . 1 . . . . A 27 SER H . 34576 1 336 . 1 . 1 27 27 SER HA H 1 4.410 0.000 . 1 . . . . A 27 SER HA . 34576 1 337 . 1 . 1 27 27 SER HB2 H 1 3.917 0.000 . 1 . . . . A 27 SER HB2 . 34576 1 338 . 1 . 1 27 27 SER HB3 H 1 3.917 0.000 . 1 . . . . A 27 SER HB3 . 34576 1 339 . 1 . 1 27 27 SER C C 13 174.646 0.000 . 1 . . . . A 27 SER C . 34576 1 340 . 1 . 1 27 27 SER CA C 13 58.844 0.000 . 1 . . . . A 27 SER CA . 34576 1 341 . 1 . 1 27 27 SER CB C 13 63.720 0.000 . 1 . . . . A 27 SER CB . 34576 1 342 . 1 . 1 27 27 SER N N 15 115.575 0.000 . 1 . . . . A 27 SER N . 34576 1 343 . 1 . 1 28 28 ARG H H 1 8.119 0.000 . 1 . . . . A 28 ARG H . 34576 1 344 . 1 . 1 28 28 ARG HA H 1 4.314 0.000 . 1 . . . . A 28 ARG HA . 34576 1 345 . 1 . 1 28 28 ARG HB2 H 1 1.872 0.000 . 2 . . . . A 28 ARG HB2 . 34576 1 346 . 1 . 1 28 28 ARG HB3 H 1 1.760 0.000 . 2 . . . . A 28 ARG HB3 . 34576 1 347 . 1 . 1 28 28 ARG HG2 H 1 1.621 0.000 . 1 . . . . A 28 ARG HG2 . 34576 1 348 . 1 . 1 28 28 ARG HG3 H 1 1.621 0.000 . 1 . . . . A 28 ARG HG3 . 34576 1 349 . 1 . 1 28 28 ARG HD2 H 1 3.172 0.000 . 1 . . . . A 28 ARG HD2 . 34576 1 350 . 1 . 1 28 28 ARG HD3 H 1 3.172 0.000 . 1 . . . . A 28 ARG HD3 . 34576 1 351 . 1 . 1 28 28 ARG C C 13 176.107 0.000 . 1 . . . . A 28 ARG C . 34576 1 352 . 1 . 1 28 28 ARG CA C 13 56.139 0.000 . 1 . . . . A 28 ARG CA . 34576 1 353 . 1 . 1 28 28 ARG CB C 13 30.632 0.000 . 1 . . . . A 28 ARG CB . 34576 1 354 . 1 . 1 28 28 ARG CG C 13 27.360 0.000 . 1 . . . . A 28 ARG CG . 34576 1 355 . 1 . 1 28 28 ARG CD C 13 43.376 0.000 . 1 . . . . A 28 ARG CD . 34576 1 356 . 1 . 1 28 28 ARG N N 15 122.074 0.000 . 1 . . . . A 28 ARG N . 34576 1 357 . 1 . 1 29 29 GLN H H 1 8.238 0.000 . 1 . . . . A 29 GLN H . 34576 1 358 . 1 . 1 29 29 GLN HA H 1 4.225 0.000 . 1 . . . . A 29 GLN HA . 34576 1 359 . 1 . 1 29 29 GLN HB2 H 1 1.922 0.000 . 1 . . . . A 29 GLN HB2 . 34576 1 360 . 1 . 1 29 29 GLN HB3 H 1 1.922 0.000 . 1 . . . . A 29 GLN HB3 . 34576 1 361 . 1 . 1 29 29 GLN HG2 H 1 2.255 0.000 . 1 . . . . A 29 GLN HG2 . 34576 1 362 . 1 . 1 29 29 GLN HG3 H 1 2.255 0.000 . 1 . . . . A 29 GLN HG3 . 34576 1 363 . 1 . 1 29 29 GLN C C 13 175.342 0.000 . 1 . . . . A 29 GLN C . 34576 1 364 . 1 . 1 29 29 GLN CA C 13 55.953 0.000 . 1 . . . . A 29 GLN CA . 34576 1 365 . 1 . 1 29 29 GLN CB C 13 29.475 0.000 . 1 . . . . A 29 GLN CB . 34576 1 366 . 1 . 1 29 29 GLN CG C 13 33.786 0.000 . 1 . . . . A 29 GLN CG . 34576 1 367 . 1 . 1 29 29 GLN N N 15 120.733 0.000 . 1 . . . . A 29 GLN N . 34576 1 368 . 1 . 1 30 30 HIS H H 1 8.252 0.000 . 1 . . . . A 30 HIS H . 34576 1 369 . 1 . 1 30 30 HIS HA H 1 4.621 0.000 . 1 . . . . A 30 HIS HA . 34576 1 370 . 1 . 1 30 30 HIS HB2 H 1 3.153 0.000 . 2 . . . . A 30 HIS HB2 . 34576 1 371 . 1 . 1 30 30 HIS HB3 H 1 3.092 0.000 . 2 . . . . A 30 HIS HB3 . 34576 1 372 . 1 . 1 30 30 HIS C C 13 173.493 0.000 . 1 . . . . A 30 HIS C . 34576 1 373 . 1 . 1 30 30 HIS CA C 13 55.474 0.000 . 1 . . . . A 30 HIS CA . 34576 1 374 . 1 . 1 30 30 HIS CB C 13 29.994 0.000 . 1 . . . . A 30 HIS CB . 34576 1 375 . 1 . 1 30 30 HIS N N 15 119.875 0.000 . 1 . . . . A 30 HIS N . 34576 1 376 . 1 . 1 31 31 TYR H H 1 7.866 0.000 . 1 . . . . A 31 TYR H . 34576 1 377 . 1 . 1 31 31 TYR HA H 1 4.371 0.000 . 1 . . . . A 31 TYR HA . 34576 1 378 . 1 . 1 31 31 TYR HB2 H 1 3.099 0.000 . 2 . . . . A 31 TYR HB2 . 34576 1 379 . 1 . 1 31 31 TYR HB3 H 1 3.078 0.000 . 2 . . . . A 31 TYR HB3 . 34576 1 380 . 1 . 1 31 31 TYR CA C 13 59.377 0.000 . 1 . . . . A 31 TYR CA . 34576 1 381 . 1 . 1 31 31 TYR CB C 13 39.333 0.000 . 1 . . . . A 31 TYR CB . 34576 1 382 . 1 . 1 31 31 TYR N N 15 126.829 0.000 . 1 . . . . A 31 TYR N . 34576 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 34576 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '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 . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HN #INAME 2 N #INAME 3 H #SPECTRUM N15NOESY HN N H 1 8.534 118.951 2.839 1 T 1.310e+06 0.00e+00 a 0 0 0 0 0 2 8.542 118.956 2.803 1 T 1.304e+06 0.00e+00 a 0 0 0 0 0 3 8.351 120.805 2.076 1 T 2.309e+06 0.00e+00 a 0 0 0 0 0 4 8.350 120.796 2.005 1 T 4.552e+06 0.00e+00 a 0 0 0 0 0 5 8.350 120.827 2.289 1 T 1.915e+06 0.00e+00 a 0 0 0 0 0 6 8.349 120.812 2.813 1 T 1.590e+06 0.00e+00 a 0 0 0 0 0 7 8.350 120.800 4.677 1 T 1.382e+06 0.00e+00 a 0 0 0 0 0 8 8.356 120.758 4.262 1 T 1.543e+06 0.00e+00 a 0 0 0 0 0 9 8.352 120.802 8.241 1 T 3.590e+06 0.00e+00 a 0 0 0 0 0 10 8.234 121.815 7.938 1 T 2.701e+06 0.00e+00 a 0 0 0 0 0 11 8.237 121.803 4.318 1 T 3.593e+06 0.00e+00 a 0 0 0 0 0 12 8.231 121.836 4.255 1 T 6.785e+06 0.00e+00 a 0 0 0 0 0 13 8.231 121.787 2.073 1 T 1.507e+06 0.00e+00 a 0 0 0 0 0 14 8.232 121.831 2.002 1 T 1.692e+06 0.00e+00 a 0 0 0 0 0 15 8.233 121.823 1.741 1 T 7.626e+06 0.00e+00 a 0 0 0 0 0 16 8.232 121.823 1.635 1 T 5.380e+06 0.00e+00 a 0 0 0 0 0 17 8.233 121.838 0.930 1 T 9.969e+05 0.00e+00 a 0 0 0 0 0 18 8.232 121.842 0.884 1 T 7.627e+05 0.00e+00 a 0 0 0 0 0 19 7.937 112.012 1.238 1 T 3.017e+06 0.00e+00 a 0 0 0 0 0 20 7.937 112.076 1.743 1 T 1.599e+06 0.00e+00 a 0 0 0 0 0 21 7.938 112.095 1.616 1 T 1.715e+06 0.00e+00 a 0 0 0 0 0 22 7.937 112.075 4.324 1 T 7.366e+06 0.00e+00 a 0 0 0 0 0 24 8.069 116.869 7.963 1 T 2.468e+06 0.00e+00 a 0 0 0 0 0 25 8.076 116.854 4.487 1 T 1.322e+06 0.00e+00 a 0 0 0 0 0 27 8.070 116.855 4.285 1 T 1.750e+06 0.00e+00 a 0 0 0 0 0 28 8.068 116.811 4.209 1 T 3.018e+06 0.00e+00 a 0 0 0 0 0 30 8.073 116.815 4.344 1 T 7.512e+05 0.00e+00 a 0 0 0 0 0 31 8.068 116.871 3.901 1 T 3.558e+06 0.00e+00 a 0 0 0 0 0 32 7.973 124.640 0.919 1 T 3.008e+06 0.00e+00 a 0 0 0 0 0 33 7.973 124.628 1.456 1 T 3.864e+06 0.00e+00 a 0 0 0 0 0 34 7.973 124.646 1.748 1 T 9.112e+06 0.00e+00 a 0 0 0 0 0 35 7.972 124.636 1.692 1 T 1.311e+07 0.00e+00 a 0 0 0 0 0 36 7.968 124.589 3.608 1 T 8.838e+05 0.00e+00 a 0 0 0 0 0 37 7.979 124.622 3.963 1 T 9.107e+05 0.00e+00 a 0 0 0 0 0 38 7.970 124.626 3.900 1 T 2.457e+06 0.00e+00 a 0 0 0 0 0 39 7.974 124.655 4.668 1 T 2.442e+06 0.00e+00 a 0 0 0 0 0 40 7.972 124.638 4.483 1 T 9.592e+06 0.00e+00 a 0 0 0 0 0 41 8.593 124.120 4.568 1 T 1.472e+06 0.00e+00 a 0 0 0 0 0 42 8.593 124.115 4.514 1 T 1.316e+07 0.00e+00 a 0 0 0 0 0 43 8.593 124.105 3.996 1 T 6.551e+06 0.00e+00 a 0 0 0 0 0 44 8.592 124.106 2.465 1 T 2.157e+06 0.00e+00 a 0 0 0 0 0 45 8.590 124.201 2.103 1 T 1.100e+06 0.00e+00 a 0 0 0 0 0 46 8.594 124.139 1.950 1 T 2.552e+06 0.00e+00 a 0 0 0 0 0 47 8.593 124.100 1.792 1 T 1.003e+06 0.00e+00 a 0 0 0 0 0 48 8.593 124.118 1.698 1 T 1.565e+07 0.00e+00 a 0 0 0 0 0 50 8.594 124.179 0.941 1 T 8.576e+05 0.00e+00 a 0 0 0 0 0 51 8.788 119.942 1.458 1 T 1.779e+07 0.00e+00 a 0 0 0 0 0 52 8.788 119.936 1.695 1 T 7.510e+06 0.00e+00 a 0 0 0 0 0 53 8.788 119.927 1.950 1 T 2.203e+06 0.00e+00 a 0 0 0 0 0 54 8.788 119.875 1.873 1 T 9.222e+05 0.00e+00 a 0 0 0 0 0 55 8.788 119.984 2.465 1 T 1.045e+06 0.00e+00 a 0 0 0 0 0 56 8.787 119.920 3.996 1 T 2.760e+06 0.00e+00 a 0 0 0 0 0 57 8.788 119.921 4.106 1 T 7.367e+06 0.00e+00 a 0 0 0 0 0 58 8.787 119.996 4.417 1 T 7.129e+05 0.00e+00 a 0 0 0 0 0 59 8.790 119.961 4.512 1 T 8.508e+05 0.00e+00 a 0 0 0 0 0 60 8.787 119.942 7.537 1 T 4.746e+06 0.00e+00 a 0 0 0 0 0 61 8.788 119.946 8.594 1 T 3.098e+06 0.00e+00 a 0 0 0 0 0 62 8.789 119.946 8.694 1 T 2.108e+06 0.00e+00 a 0 0 0 0 0 63 7.537 118.474 8.787 1 T 2.936e+06 0.00e+00 a 0 0 0 0 0 64 7.539 118.477 8.117 1 T 9.070e+06 0.00e+00 a 0 0 0 0 0 65 7.542 118.473 7.449 1 T 5.489e+06 0.00e+00 a 0 0 0 0 0 66 7.541 118.474 4.427 1 T 5.418e+06 0.00e+00 a 0 0 0 0 0 67 7.539 118.486 4.105 1 T 3.661e+06 0.00e+00 a 0 0 0 0 0 69 7.540 118.406 3.982 1 T 1.163e+06 0.00e+00 a 0 0 0 0 0 70 7.537 118.450 2.473 1 T 1.301e+06 0.00e+00 a 0 0 0 0 0 71 7.537 118.492 2.337 1 T 2.851e+06 0.00e+00 a 0 0 0 0 0 72 7.539 118.486 2.066 1 T 1.503e+07 0.00e+00 a 0 0 0 0 0 73 7.538 118.493 1.953 1 T 4.588e+06 0.00e+00 a 0 0 0 0 0 74 7.538 118.497 0.935 1 T 8.474e+05 0.00e+00 a 0 0 0 0 0 76 7.539 118.478 1.460 1 T 6.197e+06 0.00e+00 a 0 0 0 0 0 77 7.539 118.462 1.725 1 T 7.554e+05 0.00e+00 a 0 0 0 0 0 79 7.536 118.404 1.664 1 T 9.508e+05 0.00e+00 a 0 0 0 0 0 80 8.119 120.223 8.287 1 T 6.772e+06 0.00e+00 a 0 0 0 0 0 81 8.118 120.230 7.930 1 T 4.691e+06 0.00e+00 a 0 0 0 0 0 82 8.118 120.224 7.539 1 T 1.271e+07 0.00e+00 a 0 0 0 0 0 83 8.114 120.152 7.745 1 T 3.265e+06 0.00e+00 a 0 0 0 0 0 85 8.117 120.231 4.527 1 T 1.199e+06 0.00e+00 a 0 0 0 0 0 86 8.118 120.183 4.425 1 T 4.315e+06 0.00e+00 a 0 0 0 0 0 88 8.116 120.170 4.193 1 T 4.699e+06 0.00e+00 a 0 0 0 0 0 89 8.115 120.169 4.089 1 T 1.336e+07 0.00e+00 a 0 0 0 0 0 90 8.118 120.241 3.979 1 T 9.989e+06 0.00e+00 a 0 0 0 0 0 91 8.114 120.155 2.429 1 T 5.246e+06 0.00e+00 a 0 0 0 0 0 92 8.116 120.179 2.340 1 T 6.997e+06 0.00e+00 a 0 0 0 0 0 93 8.115 120.166 2.171 1 T 1.573e+07 0.00e+00 a 0 0 0 0 0 94 8.116 120.163 2.103 1 T 1.053e+07 0.00e+00 a 0 0 0 0 0 95 8.117 120.201 1.921 1 T 2.104e+07 0.00e+00 a 0 0 0 0 0 96 8.118 120.209 1.724 1 T 8.280e+06 0.00e+00 a 0 0 0 0 0 97 8.116 120.175 1.651 1 T 7.475e+06 0.00e+00 a 0 0 0 0 0 99 8.121 120.297 1.460 1 T 1.739e+06 0.00e+00 a 0 0 0 0 0 100 8.118 120.237 0.910 1 T 3.237e+06 0.00e+00 a 0 0 0 0 0 101 8.288 118.547 0.911 1 T 1.351e+06 0.00e+00 a 0 0 0 0 0 102 8.293 118.534 1.886 1 T 2.674e+07 0.00e+00 a 0 0 0 0 0 103 8.294 118.542 1.704 1 T 2.314e+06 0.00e+00 a 0 0 0 0 0 104 8.295 118.520 1.659 1 T 2.228e+06 0.00e+00 a 0 0 0 0 0 105 8.292 118.494 1.575 1 T 4.077e+06 0.00e+00 a 0 0 0 0 0 106 8.291 118.563 1.418 1 T 2.003e+06 0.00e+00 a 0 0 0 0 0 107 8.293 118.519 1.938 1 T 1.125e+07 0.00e+00 a 0 0 0 0 0 108 8.293 118.543 4.102 1 T 2.992e+06 0.00e+00 a 0 0 0 0 0 109 8.294 118.524 4.024 1 T 9.935e+06 0.00e+00 a 0 0 0 0 0 110 8.293 118.519 3.980 1 T 5.205e+06 0.00e+00 a 0 0 0 0 0 111 8.295 118.519 4.425 1 T 9.411e+05 0.00e+00 a 0 0 0 0 0 112 8.299 118.522 4.517 1 T 5.859e+05 0.00e+00 a 0 0 0 0 0 113 8.294 118.526 7.527 1 T 8.203e+05 0.00e+00 a 0 0 0 0 0 114 8.293 118.544 7.748 1 T 8.121e+06 0.00e+00 a 0 0 0 0 0 115 8.291 118.533 7.676 1 T 1.069e+06 0.00e+00 a 0 0 0 0 0 116 8.295 118.551 8.201 1 T 5.559e+06 0.00e+00 a 0 0 0 0 0 117 8.292 118.521 8.120 1 T 1.056e+07 0.00e+00 a 0 0 0 0 0 118 8.290 118.542 8.055 1 T 1.773e+06 0.00e+00 a 0 0 0 0 0 119 7.747 120.630 8.293 1 T 6.935e+06 0.00e+00 a 0 0 0 0 0 120 7.747 120.638 8.177 1 T 7.384e+06 0.00e+00 a 0 0 0 0 0 121 7.747 120.634 4.426 1 T 3.953e+06 0.00e+00 a 0 0 0 0 0 122 7.747 120.629 4.103 1 T 9.750e+06 0.00e+00 a 0 0 0 0 0 123 7.747 120.589 4.023 1 T 3.123e+06 0.00e+00 a 0 0 0 0 0 124 7.748 120.629 2.040 1 T 1.026e+07 0.00e+00 a 0 0 0 0 0 125 7.747 120.647 1.909 1 T 1.784e+07 0.00e+00 a 0 0 0 0 0 126 7.746 120.690 1.722 1 T 2.321e+06 0.00e+00 a 0 0 0 0 0 127 7.744 120.635 1.511 1 T 1.447e+06 0.00e+00 a 0 0 0 0 0 128 7.744 120.649 0.904 1 T 7.184e+05 0.00e+00 a 0 0 0 0 0 129 8.177 119.339 8.091 1 T 1.434e+07 0.00e+00 a 0 0 0 0 0 130 8.178 119.361 8.006 1 T 2.159e+06 0.00e+00 a 0 0 0 0 0 131 8.183 119.337 7.925 1 T 2.116e+06 0.00e+00 a 0 0 0 0 0 132 8.176 119.342 7.748 1 T 7.945e+06 0.00e+00 a 0 0 0 0 0 133 8.178 119.300 4.420 1 T 1.810e+06 0.00e+00 a 0 0 0 0 0 134 8.177 119.355 4.093 1 T 1.199e+07 0.00e+00 a 0 0 0 0 0 135 8.178 119.334 3.974 1 T 2.837e+06 0.00e+00 a 0 0 0 0 0 136 8.176 119.360 2.042 1 T 8.156e+06 0.00e+00 a 0 0 0 0 0 137 8.177 119.335 1.885 1 T 1.913e+07 0.00e+00 a 0 0 0 0 0 138 8.177 119.333 1.826 1 T 1.587e+07 0.00e+00 a 0 0 0 0 0 139 8.175 119.396 2.333 1 T 8.818e+05 0.00e+00 a 0 0 0 0 0 140 8.177 119.320 1.512 1 T 6.712e+06 0.00e+00 a 0 0 0 0 0 141 8.177 119.344 0.891 1 T 5.206e+06 0.00e+00 a 0 0 0 0 0 142 8.090 121.505 7.901 1 T 1.427e+07 0.00e+00 a 0 0 0 0 0 143 8.088 121.558 7.808 1 T 3.201e+06 0.00e+00 a 0 0 0 0 0 144 8.087 121.660 7.745 1 T 2.530e+06 0.00e+00 a 0 0 0 0 0 145 8.089 121.537 4.185 1 T 1.554e+07 0.00e+00 a 0 0 0 0 0 146 8.089 121.516 4.089 1 T 1.113e+07 0.00e+00 a 0 0 0 0 0 147 8.089 121.495 2.177 1 T 6.552e+06 0.00e+00 a 0 0 0 0 0 148 8.090 121.438 2.126 1 T 5.167e+06 0.00e+00 a 0 0 0 0 0 149 8.088 121.601 1.881 1 T 2.965e+07 0.00e+00 a 0 0 0 0 0 150 8.086 121.634 1.776 1 T 9.622e+06 0.00e+00 a 0 0 0 0 0 151 8.089 121.568 1.631 1 T 1.033e+07 0.00e+00 a 0 0 0 0 0 152 8.085 121.625 1.509 1 T 4.283e+06 0.00e+00 a 0 0 0 0 0 153 8.089 121.625 0.906 1 T 5.991e+06 0.00e+00 a 0 0 0 0 0 154 7.898 122.429 8.089 1 T 9.026e+06 0.00e+00 a 0 0 0 0 0 155 7.898 122.381 7.740 1 T 5.028e+06 0.00e+00 a 0 0 0 0 0 156 7.898 122.371 7.618 1 T 3.160e+06 0.00e+00 a 0 0 0 0 0 157 7.899 122.316 4.230 1 T 1.390e+07 0.00e+00 a 0 0 0 0 0 158 7.899 122.408 4.198 1 T 1.208e+07 0.00e+00 a 0 0 0 0 0 159 7.899 122.402 1.870 1 T 7.839e+06 0.00e+00 a 0 0 0 0 0 160 7.900 122.414 1.612 1 T 4.785e+06 0.00e+00 a 0 0 0 0 0 161 7.899 122.396 1.513 1 T 2.948e+07 0.00e+00 a 0 0 0 0 0 162 7.898 122.378 0.896 1 T 1.518e+06 0.00e+00 a 0 0 0 0 0 163 7.930 119.306 1.907 1 T 2.098e+07 0.00e+00 a 0 0 0 0 0 164 7.929 119.290 1.596 1 T 4.638e+06 0.00e+00 a 0 0 0 0 0 165 7.930 119.308 1.515 1 T 9.945e+06 0.00e+00 a 0 0 0 0 0 166 7.932 119.376 0.907 1 T 8.921e+05 0.00e+00 a 0 0 0 0 0 167 7.929 119.309 4.233 1 T 5.826e+06 0.00e+00 a 0 0 0 0 0 168 7.928 119.304 4.093 1 T 9.453e+06 0.00e+00 a 0 0 0 0 0 171 7.930 119.304 7.775 1 T 4.203e+06 0.00e+00 a 0 0 0 0 0 172 7.894 122.033 7.711 1 T 3.040e+06 0.00e+00 a 0 0 0 0 0 173 7.899 122.101 7.521 1 T 2.477e+06 0.00e+00 a 0 0 0 0 0 174 7.893 122.103 4.100 1 T 4.099e+06 0.00e+00 a 0 0 0 0 0 175 7.894 122.092 4.219 1 T 1.225e+07 0.00e+00 a 0 0 0 0 0 176 7.895 122.096 1.907 1 T 9.128e+06 0.00e+00 a 0 0 0 0 0 177 7.895 122.067 1.486 1 T 2.542e+07 0.00e+00 a 0 0 0 0 0 178 7.893 122.117 1.695 1 T 1.174e+06 0.00e+00 a 0 0 0 0 0 179 7.964 121.591 1.471 1 T 2.594e+07 0.00e+00 a 0 0 0 0 0 180 7.962 121.596 4.230 1 T 1.237e+07 0.00e+00 a 0 0 0 0 0 181 7.864 118.870 7.960 1 T 6.977e+06 0.00e+00 a 0 0 0 0 0 182 7.864 118.883 4.241 1 T 8.871e+06 0.00e+00 a 0 0 0 0 0 183 7.863 118.890 1.907 1 T 7.014e+06 0.00e+00 a 0 0 0 0 0 184 7.863 118.872 1.853 1 T 8.908e+06 0.00e+00 a 0 0 0 0 0 186 7.861 118.869 1.690 1 T 1.263e+06 0.00e+00 a 0 0 0 0 0 187 7.864 118.891 1.530 1 T 3.066e+06 0.00e+00 a 0 0 0 0 0 188 7.862 118.882 1.467 1 T 7.249e+06 0.00e+00 a 0 0 0 0 0 189 7.864 118.910 7.685 1 T 1.723e+06 0.00e+00 a 0 0 0 0 0 190 7.966 121.052 7.869 1 T 7.952e+06 0.00e+00 a 0 0 0 0 0 191 7.969 121.117 4.322 1 T 5.367e+06 0.00e+00 a 0 0 0 0 0 192 7.965 121.081 4.208 1 T 8.543e+06 0.00e+00 a 0 0 0 0 0 194 7.967 121.098 1.894 1 T 3.442e+06 0.00e+00 a 0 0 0 0 0 195 7.970 121.076 1.856 1 T 2.142e+06 0.00e+00 a 0 0 0 0 0 196 7.966 121.084 1.728 1 T 1.449e+07 0.00e+00 a 0 0 0 0 0 197 7.966 121.104 1.632 1 T 3.183e+06 0.00e+00 a 0 0 0 0 0 198 7.960 121.180 0.907 1 T 1.325e+06 0.00e+00 a 0 0 0 0 0 199 8.100 115.645 7.962 1 T 2.221e+06 0.00e+00 a 0 0 0 0 0 200 8.100 115.649 1.729 1 T 1.769e+06 0.00e+00 a 0 0 0 0 0 201 8.095 115.582 1.626 1 T 1.023e+06 0.00e+00 a 0 0 0 0 0 202 8.094 115.620 1.898 1 T 5.024e+05 0.00e+00 a 0 0 0 0 0 203 8.099 115.634 3.920 1 T 4.277e+06 0.00e+00 a 0 0 0 0 0 204 8.105 115.650 4.416 1 T 2.204e+06 0.00e+00 a 0 0 0 0 0 205 8.098 115.641 4.321 1 T 5.050e+06 0.00e+00 a 0 0 0 0 0 206 8.120 122.108 1.871 1 T 1.453e+06 0.00e+00 a 0 0 0 0 0 207 8.122 122.092 1.762 1 T 2.511e+06 0.00e+00 a 0 0 0 0 0 208 8.117 122.104 1.628 1 T 1.257e+06 0.00e+00 a 0 0 0 0 0 209 8.119 122.073 3.923 1 T 9.376e+05 0.00e+00 a 0 0 0 0 0 210 8.119 122.095 4.411 1 T 3.770e+06 0.00e+00 a 0 0 0 0 0 211 8.114 122.106 7.338 1 T 7.358e+05 0.00e+00 a 0 0 0 0 0 212 8.240 120.806 4.326 1 T 2.934e+06 0.00e+00 a 0 0 0 0 0 213 8.239 120.741 2.256 1 T 8.707e+05 0.00e+00 a 0 0 0 0 0 214 8.238 120.819 1.908 1 T 2.812e+06 0.00e+00 a 0 0 0 0 0 215 8.236 120.846 1.770 1 T 7.325e+05 0.00e+00 a 0 0 0 0 0 217 8.254 119.942 4.241 1 T 9.313e+05 0.00e+00 a 0 0 0 0 0 218 7.867 126.895 4.656 1 T 2.548e+06 0.00e+00 a 0 0 0 0 0 219 7.873 126.888 2.866 1 T 2.319e+06 0.00e+00 a 0 0 0 0 0 220 7.878 126.879 3.092 1 T 1.664e+06 0.00e+00 a 0 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 . . 14.0261 ppm . . . 4.701 . . 34576 1 2 . . N 15 N . . 18.0093 ppm . . . 119.0 . . 34576 1 3 . . H 1 H . . 9.9778 ppm . . . 4.701 . . 34576 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 34576 _Spectral_peak_list.ID 2 _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 4 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _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 ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HC #INAME 2 C #INAME 3 H #SPECTRUM C13NOESY HC C H 1 4.637 54.064 2.782 1 T 2.083e+07 0.00e+00 a 0 0 0 0 0 2 4.623 53.674 3.959 1 T 2.936e+07 0.00e+00 a 0 0 0 0 0 4 4.246 57.151 8.222 1 T 6.668e+06 0.00e+00 a 0 0 0 0 0 5 2.002 30.036 2.272 1 T 1.988e+07 0.00e+00 a 0 0 0 0 0 6 2.000 30.042 2.067 1 T 1.025e+08 0.00e+00 a 0 0 0 0 0 7 2.058 29.949 2.305 1 T 3.240e+07 0.00e+00 a 0 0 0 0 0 8 2.067 30.065 1.998 1 T 1.431e+08 0.00e+00 a 0 0 0 0 0 9 2.251 36.469 2.078 1 T 2.091e+07 0.00e+00 a 0 0 0 0 0 10 2.253 36.399 2.289 1 T 1.735e+08 0.00e+00 a 0 0 0 0 0 11 2.294 36.371 2.028 1 T 2.064e+07 0.00e+00 a 0 0 0 0 0 12 2.286 36.446 2.080 1 T 2.069e+07 0.00e+00 a 0 0 0 0 0 13 2.289 36.399 2.250 1 T 2.159e+08 0.00e+00 a 0 0 0 0 0 14 4.316 55.955 1.742 1 T 1.924e+07 0.00e+00 a 0 0 0 0 0 15 4.315 55.984 1.627 1 T 2.144e+07 0.00e+00 a 0 0 0 0 0 16 4.317 56.213 0.889 1 T 1.563e+07 0.00e+00 a 0 0 0 0 0 17 4.311 55.616 0.883 1 T 1.366e+07 0.00e+00 a 0 0 0 0 0 18 4.313 55.796 7.963 1 T 1.105e+07 0.00e+00 a 0 0 0 0 0 19 1.621 42.080 0.913 1 T 1.593e+07 0.00e+00 a 0 0 0 0 0 20 1.615 42.201 1.727 1 T 1.807e+08 0.00e+00 a 0 0 0 0 0 21 1.606 42.043 1.854 1 T 4.614e+07 0.00e+00 a 0 0 0 0 0 22 1.622 42.267 4.322 1 T 5.497e+06 0.00e+00 a 0 0 0 0 0 23 1.622 42.094 4.185 1 T 7.201e+06 0.00e+00 a 0 0 0 0 0 25 1.619 41.914 8.087 1 T 5.955e+06 0.00e+00 a 0 0 0 0 0 27 1.727 42.194 1.623 1 T 1.685e+08 0.00e+00 a 0 0 0 0 0 28 1.746 42.197 1.462 1 T 1.318e+07 0.00e+00 a 0 0 0 0 0 29 1.686 42.056 0.926 1 T 1.332e+07 0.00e+00 a 0 0 0 0 0 30 1.732 42.275 7.966 1 T 3.659e+06 0.00e+00 a 0 0 0 0 0 31 1.738 42.423 4.321 1 T 4.171e+06 0.00e+00 a 0 0 0 0 0 32 1.707 42.253 4.314 1 T 4.001e+06 0.00e+00 a 0 0 0 0 0 33 0.882 23.403 1.130 1 T 6.111e+07 0.00e+00 a 0 0 0 0 0 34 0.890 23.405 4.174 1 T 2.163e+07 0.00e+00 a 0 0 0 0 0 35 0.921 25.161 1.162 1 T 4.581e+07 0.00e+00 a 0 0 0 0 0 37 1.602 27.083 1.862 1 T 2.931e+07 0.00e+00 a 0 0 0 0 0 38 4.274 69.419 1.228 1 T 1.325e+07 0.00e+00 a 0 0 0 0 0 39 4.199 62.855 1.232 1 T 6.414e+06 0.00e+00 a 0 0 0 0 0 40 1.240 21.704 4.284 1 T 7.259e+06 0.00e+00 a 0 0 0 0 0 41 4.475 58.460 3.899 1 T 2.720e+07 0.00e+00 a 0 0 0 0 0 42 4.476 58.470 7.980 1 T 1.324e+07 0.00e+00 a 0 0 0 0 0 43 3.894 63.779 4.474 1 T 1.212e+07 0.00e+00 a 0 0 0 0 0 44 3.894 63.811 4.148 1 T 1.004e+07 0.00e+00 a 0 0 0 0 0 45 1.448 42.144 0.918 1 T 6.393e+06 0.00e+00 a 0 0 0 0 0 46 1.449 42.190 1.685 1 T 4.145e+07 0.00e+00 a 0 0 0 0 0 47 1.449 42.207 4.632 1 T 4.088e+06 0.00e+00 a 0 0 0 0 0 48 1.448 42.112 7.974 1 T 2.518e+06 0.00e+00 a 0 0 0 0 0 49 1.457 42.263 3.601 1 T 2.084e+06 0.00e+00 a 0 0 0 0 0 50 0.963 24.104 1.209 1 T 1.507e+07 0.00e+00 a 0 0 0 0 0 51 0.967 23.909 1.665 1 T 1.165e+07 0.00e+00 a 0 0 0 0 0 52 4.500 63.099 2.458 1 T 1.780e+07 0.00e+00 a 0 0 0 0 0 53 4.501 62.908 2.115 1 T 9.128e+06 0.00e+00 a 0 0 0 0 0 54 4.501 62.975 1.949 1 T 1.059e+07 0.00e+00 a 0 0 0 0 0 55 1.942 32.372 2.101 1 T 1.207e+07 0.00e+00 a 0 0 0 0 0 56 1.943 32.229 2.457 1 T 2.129e+07 0.00e+00 a 0 0 0 0 0 57 2.462 32.238 2.105 1 T 8.619e+06 0.00e+00 a 0 0 0 0 0 58 2.461 32.236 1.951 1 T 2.531e+07 0.00e+00 a 0 0 0 0 0 59 2.453 32.193 3.579 1 T 2.191e+06 0.00e+00 a 0 0 0 0 0 61 2.463 32.265 3.949 1 T 2.341e+06 0.00e+00 a 0 0 0 0 0 62 2.462 32.248 4.502 1 T 7.032e+06 0.00e+00 a 0 0 0 0 0 63 3.595 50.732 4.627 1 T 8.514e+06 0.00e+00 a 0 0 0 0 0 64 3.595 50.768 4.182 1 T 2.380e+06 0.00e+00 a 0 0 0 0 0 65 3.596 50.722 4.075 1 T 2.325e+06 0.00e+00 a 0 0 0 0 0 66 3.593 50.720 3.960 1 T 4.674e+07 0.00e+00 a 0 0 0 0 0 67 3.593 50.705 2.088 1 T 1.218e+07 0.00e+00 a 0 0 0 0 0 68 3.591 50.676 1.967 1 T 3.292e+06 0.00e+00 a 0 0 0 0 0 69 3.598 50.664 1.685 1 T 2.106e+06 0.00e+00 a 0 0 0 0 0 70 3.594 50.783 1.451 1 T 3.935e+06 0.00e+00 a 0 0 0 0 0 71 3.600 50.757 0.904 1 T 2.731e+06 0.00e+00 a 0 0 0 0 0 72 3.957 50.714 2.099 1 T 1.170e+07 0.00e+00 a 0 0 0 0 0 74 3.954 50.667 3.712 1 T 3.908e+06 0.00e+00 a 0 0 0 0 0 75 3.958 50.719 3.598 1 T 4.816e+07 0.00e+00 a 0 0 0 0 0 76 3.958 50.706 4.630 1 T 1.460e+07 0.00e+00 a 0 0 0 0 0 78 3.953 50.825 3.815 1 T 2.804e+06 0.00e+00 a 0 0 0 0 0 79 2.110 27.923 1.956 1 T 2.005e+07 0.00e+00 a 0 0 0 0 0 80 2.114 27.950 2.453 1 T 1.047e+07 0.00e+00 a 0 0 0 0 0 81 2.105 27.811 2.340 1 T 5.044e+06 0.00e+00 a 0 0 0 0 0 82 2.110 27.881 3.952 1 T 9.304e+06 0.00e+00 a 0 0 0 0 0 83 2.110 27.996 3.593 1 T 8.032e+06 0.00e+00 a 0 0 0 0 0 84 2.099 27.919 4.510 1 T 2.737e+06 0.00e+00 a 0 0 0 0 0 86 3.996 58.374 4.182 1 T 5.240e+06 0.00e+00 a 0 0 0 0 0 87 3.996 58.295 8.785 1 T 4.485e+06 0.00e+00 a 0 0 0 0 0 88 3.994 58.290 8.589 1 T 6.825e+06 0.00e+00 a 0 0 0 0 0 89 3.993 58.177 1.924 1 T 1.113e+07 0.00e+00 a 0 0 0 0 0 90 3.995 58.336 1.699 1 T 2.493e+07 0.00e+00 a 0 0 0 0 0 91 3.998 58.294 0.953 1 T 1.138e+07 0.00e+00 a 0 0 0 0 0 92 1.680 42.201 1.451 1 T 3.908e+07 0.00e+00 a 0 0 0 0 0 93 1.685 41.903 3.995 1 T 8.533e+06 0.00e+00 a 0 0 0 0 0 94 0.927 24.306 1.699 1 T 2.279e+07 0.00e+00 a 0 0 0 0 0 96 4.091 55.082 1.874 1 T 1.045e+07 0.00e+00 a 0 0 0 0 0 97 4.103 55.065 1.457 1 T 3.043e+07 0.00e+00 a 0 0 0 0 0 98 4.094 54.981 7.540 1 T 6.454e+06 0.00e+00 a 0 0 0 0 0 99 4.103 55.031 8.785 1 T 8.017e+06 0.00e+00 a 0 0 0 0 0 100 1.459 18.425 8.784 1 T 1.035e+07 0.00e+00 a 0 0 0 0 0 101 1.471 18.539 7.967 1 T 1.520e+07 0.00e+00 a 0 0 0 0 0 102 1.465 18.492 4.108 1 T 1.714e+07 0.00e+00 a 0 0 0 0 0 103 1.474 18.528 4.214 1 T 3.974e+07 0.00e+00 a 0 0 0 0 0 104 1.460 18.351 1.711 1 T 1.418e+07 0.00e+00 a 0 0 0 0 0 105 4.422 57.701 2.051 1 T 3.161e+07 0.00e+00 a 0 0 0 0 0 107 2.049 29.874 4.422 1 T 7.607e+06 0.00e+00 a 0 0 0 0 0 108 2.063 29.919 7.540 1 T 6.092e+06 0.00e+00 a 0 0 0 0 0 109 2.322 35.556 2.073 1 T 2.284e+07 0.00e+00 a 0 0 0 0 0 110 2.317 35.485 2.347 1 T 1.495e+08 0.00e+00 a 0 0 0 0 0 111 2.321 35.499 0.905 1 T 3.010e+06 0.00e+00 a 0 0 0 0 0 112 2.353 35.479 2.069 1 T 3.141e+07 0.00e+00 a 0 0 0 0 0 113 2.350 35.515 2.333 1 T 1.735e+08 0.00e+00 a 0 0 0 0 0 114 2.355 35.278 0.906 1 T 3.531e+06 0.00e+00 a 0 0 0 0 0 117 2.344 35.438 4.420 1 T 2.906e+06 0.00e+00 a 0 0 0 0 0 118 3.973 59.696 0.900 1 T 9.757e+06 0.00e+00 a 0 0 0 0 0 119 3.968 59.670 1.651 1 T 1.103e+07 0.00e+00 a 0 0 0 0 0 120 3.969 59.657 1.737 1 T 6.990e+06 0.00e+00 a 0 0 0 0 0 121 3.969 59.659 1.924 1 T 2.345e+07 0.00e+00 a 0 0 0 0 0 122 3.969 59.663 8.109 1 T 1.111e+07 0.00e+00 a 0 0 0 0 0 123 3.974 59.740 8.287 1 T 4.377e+06 0.00e+00 a 0 0 0 0 0 124 1.932 30.281 8.116 1 T 5.823e+06 0.00e+00 a 0 0 0 0 0 125 1.923 30.075 3.976 1 T 8.338e+06 0.00e+00 a 0 0 0 0 0 126 1.925 30.195 1.724 1 T 2.123e+07 0.00e+00 a 0 0 0 0 0 128 3.184 43.747 1.915 1 T 4.356e+06 0.00e+00 a 0 0 0 0 0 129 3.172 43.630 1.637 1 T 8.107e+06 0.00e+00 a 0 0 0 0 0 130 3.178 43.779 3.271 1 T 1.548e+08 0.00e+00 a 0 0 0 0 0 131 3.274 43.780 3.176 1 T 1.632e+08 0.00e+00 a 0 0 0 0 0 132 3.271 43.763 1.929 1 T 4.262e+06 0.00e+00 a 0 0 0 0 0 133 3.276 43.786 1.647 1 T 5.714e+06 0.00e+00 a 0 0 0 0 0 134 1.640 27.783 1.918 1 T 1.966e+07 0.00e+00 a 0 0 0 0 0 135 1.641 27.871 1.713 1 T 9.847e+07 0.00e+00 a 0 0 0 0 0 137 1.638 27.835 3.986 1 T 3.297e+06 0.00e+00 a 0 0 0 0 0 138 1.714 27.871 1.640 1 T 7.999e+07 0.00e+00 a 0 0 0 0 0 139 1.713 27.680 3.154 1 T 4.349e+06 0.00e+00 a 0 0 0 0 0 141 1.709 27.640 1.511 1 T 4.495e+07 0.00e+00 a 0 0 0 0 0 142 1.713 27.741 1.916 1 T 2.306e+07 0.00e+00 a 0 0 0 0 0 143 4.024 59.576 8.288 1 T 9.551e+06 0.00e+00 a 0 0 0 0 0 144 4.020 59.522 8.094 1 T 6.348e+06 0.00e+00 a 0 0 0 0 0 145 4.026 59.342 0.911 1 T 5.045e+06 0.00e+00 a 0 0 0 0 0 146 4.021 59.429 1.414 1 T 5.532e+06 0.00e+00 a 0 0 0 0 0 147 4.020 59.485 1.636 1 T 8.803e+06 0.00e+00 a 0 0 0 0 0 148 4.021 59.439 1.885 1 T 3.233e+07 0.00e+00 a 0 0 0 0 0 150 1.890 32.659 1.688 1 T 1.451e+07 0.00e+00 a 0 0 0 0 0 151 1.895 32.623 1.591 1 T 1.720e+07 0.00e+00 a 0 0 0 0 0 152 1.885 32.596 1.431 1 T 9.931e+06 0.00e+00 a 0 0 0 0 0 153 1.894 32.669 4.083 1 T 1.462e+07 0.00e+00 a 0 0 0 0 0 154 1.883 32.619 7.754 1 T 3.818e+06 0.00e+00 a 0 0 0 0 0 155 1.903 32.631 7.915 1 T 1.085e+07 0.00e+00 a 0 0 0 0 0 156 1.874 32.454 8.293 1 T 8.672e+06 0.00e+00 a 0 0 0 0 0 158 1.683 29.457 2.956 1 T 7.717e+06 0.00e+00 a 0 0 0 0 0 159 2.950 41.928 3.195 1 T 1.407e+07 0.00e+00 a 0 0 0 0 0 160 2.945 42.044 1.692 1 T 1.117e+07 0.00e+00 a 0 0 0 0 0 161 2.939 42.053 2.698 1 T 7.067e+06 0.00e+00 a 0 0 0 0 0 162 1.425 25.062 1.883 1 T 9.739e+06 0.00e+00 a 0 0 0 0 0 163 1.402 25.258 4.035 1 T 2.581e+06 0.00e+00 a 0 0 0 0 0 164 1.427 25.081 1.556 1 T 1.148e+08 0.00e+00 a 0 0 0 0 0 165 1.580 25.116 1.879 1 T 1.105e+07 0.00e+00 a 0 0 0 0 0 166 1.579 25.082 1.673 1 T 2.987e+07 0.00e+00 a 0 0 0 0 0 167 1.548 25.077 1.674 1 T 2.742e+07 0.00e+00 a 0 0 0 0 0 168 1.531 25.009 1.432 1 T 9.621e+07 0.00e+00 a 0 0 0 0 0 169 1.577 25.166 1.417 1 T 8.787e+07 0.00e+00 a 0 0 0 0 0 170 4.092 58.787 7.913 1 T 1.639e+07 0.00e+00 a 0 0 0 0 0 171 4.081 58.905 8.103 1 T 1.991e+07 0.00e+00 a 0 0 0 0 0 172 4.096 59.081 7.749 1 T 1.132e+07 0.00e+00 a 0 0 0 0 0 173 4.086 59.000 4.230 1 T 1.190e+07 0.00e+00 a 0 0 0 0 0 174 4.092 58.940 4.334 1 T 9.112e+06 0.00e+00 a 0 0 0 0 0 175 4.082 59.019 2.330 1 T 8.755e+06 0.00e+00 a 0 0 0 0 0 176 4.087 59.118 2.135 1 T 1.819e+07 0.00e+00 a 0 0 0 0 0 177 4.093 59.138 2.045 1 T 1.150e+07 0.00e+00 a 0 0 0 0 0 179 4.091 58.784 1.907 1 T 4.235e+07 0.00e+00 a 0 0 0 0 0 180 4.099 58.981 1.707 1 T 1.201e+07 0.00e+00 a 0 0 0 0 0 184 4.089 58.855 1.479 1 T 9.572e+06 0.00e+00 a 0 0 0 0 0 185 1.919 30.552 1.710 1 T 2.010e+07 0.00e+00 a 0 0 0 0 0 186 1.920 30.547 2.024 1 T 5.468e+07 0.00e+00 a 0 0 0 0 0 188 1.933 30.557 4.094 1 T 4.457e+06 0.00e+00 a 0 0 0 0 0 189 1.921 30.552 3.980 1 T 5.821e+06 0.00e+00 a 0 0 0 0 0 190 1.915 30.543 4.416 1 T 3.138e+06 0.00e+00 a 0 0 0 0 0 191 1.915 30.574 7.751 1 T 4.312e+06 0.00e+00 a 0 0 0 0 0 192 1.923 30.503 8.154 1 T 4.401e+06 0.00e+00 a 0 0 0 0 0 193 1.913 30.379 8.290 1 T 2.879e+06 0.00e+00 a 0 0 0 0 0 194 2.036 30.523 1.924 1 T 4.235e+07 0.00e+00 a 0 0 0 0 0 195 2.031 30.510 1.713 1 T 6.181e+06 0.00e+00 a 0 0 0 0 0 197 2.032 30.596 4.096 1 T 3.919e+06 0.00e+00 a 0 0 0 0 0 198 2.028 30.536 4.422 1 T 3.414e+06 0.00e+00 a 0 0 0 0 0 199 2.040 30.540 7.750 1 T 3.718e+06 0.00e+00 a 0 0 0 0 0 200 2.024 30.504 8.166 1 T 1.740e+06 0.00e+00 a 0 0 0 0 0 201 3.123 43.034 1.508 1 T 2.765e+06 0.00e+00 a 0 0 0 0 0 202 3.121 43.058 1.715 1 T 5.262e+06 0.00e+00 a 0 0 0 0 0 203 3.122 43.080 3.368 1 T 6.227e+07 0.00e+00 a 0 0 0 0 0 204 3.370 43.070 3.123 1 T 7.007e+07 0.00e+00 a 0 0 0 0 0 205 3.363 43.036 1.707 1 T 4.886e+06 0.00e+00 a 0 0 0 0 0 206 3.355 43.103 1.498 1 T 4.199e+06 0.00e+00 a 0 0 0 0 0 207 1.501 27.764 4.096 1 T 2.760e+06 0.00e+00 a 0 0 0 0 0 208 1.507 27.656 3.365 1 T 2.861e+06 0.00e+00 a 0 0 0 0 0 209 1.497 27.754 3.128 1 T 2.928e+06 0.00e+00 a 0 0 0 0 0 210 1.508 27.744 2.032 1 T 4.450e+06 0.00e+00 a 0 0 0 0 0 212 1.505 27.571 1.908 1 T 8.347e+06 0.00e+00 a 0 0 0 0 0 213 1.505 27.635 1.709 1 T 4.573e+07 0.00e+00 a 0 0 0 0 0 214 1.515 27.711 0.906 1 T 2.061e+06 0.00e+00 a 0 0 0 0 0 216 1.709 27.433 4.106 1 T 4.221e+06 0.00e+00 a 0 0 0 0 0 217 1.712 27.585 3.379 1 T 2.935e+06 0.00e+00 a 0 0 0 0 0 218 4.081 57.926 1.511 1 T 1.656e+07 0.00e+00 a 0 0 0 0 0 219 4.087 57.856 0.874 1 T 2.254e+07 0.00e+00 a 0 0 0 0 0 220 4.089 57.961 1.876 1 T 2.195e+07 0.00e+00 a 0 0 0 0 0 221 4.086 57.830 8.166 1 T 1.005e+07 0.00e+00 a 0 0 0 0 0 222 4.086 57.837 8.074 1 T 8.731e+06 0.00e+00 a 0 0 0 0 0 223 1.504 41.710 1.880 1 T 2.988e+07 0.00e+00 a 0 0 0 0 0 224 1.504 41.728 0.885 1 T 9.398e+06 0.00e+00 a 0 0 0 0 0 225 1.506 41.742 4.085 1 T 5.799e+06 0.00e+00 a 0 0 0 0 0 226 1.879 41.723 8.166 1 T 5.971e+06 0.00e+00 a 0 0 0 0 0 227 1.882 41.883 8.088 1 T 1.156e+07 0.00e+00 a 0 0 0 0 0 228 1.880 41.756 3.999 1 T 3.718e+06 0.00e+00 a 0 0 0 0 0 229 1.874 41.991 4.073 1 T 5.924e+06 0.00e+00 a 0 0 0 0 0 230 1.880 41.924 4.179 1 T 5.550e+06 0.00e+00 a 0 0 0 0 0 231 1.888 41.813 1.634 1 T 3.588e+07 0.00e+00 a 0 0 0 0 0 232 1.880 41.719 1.509 1 T 2.854e+07 0.00e+00 a 0 0 0 0 0 233 1.879 41.822 0.896 1 T 1.117e+07 0.00e+00 a 0 0 0 0 0 234 0.861 22.828 1.822 1 T 1.459e+07 0.00e+00 a 0 0 0 0 0 235 0.861 22.827 1.510 1 T 1.145e+07 0.00e+00 a 0 0 0 0 0 236 0.863 22.685 4.088 1 T 1.447e+07 0.00e+00 a 0 0 0 0 0 237 1.800 26.835 1.608 1 T 1.639e+07 0.00e+00 a 0 0 0 0 0 238 1.810 26.913 0.863 1 T 9.325e+06 0.00e+00 a 0 0 0 0 0 239 1.811 27.071 4.088 1 T 5.294e+06 0.00e+00 a 0 0 0 0 0 240 1.799 26.861 8.086 1 T 6.589e+06 0.00e+00 a 0 0 0 0 0 241 1.821 27.105 8.180 1 T 6.506e+06 0.00e+00 a 0 0 0 0 0 242 4.176 57.579 1.626 1 T 1.998e+07 0.00e+00 a 0 0 0 0 0 243 4.179 57.659 1.501 1 T 2.302e+07 0.00e+00 a 0 0 0 0 0 244 4.180 57.649 1.884 1 T 2.515e+07 0.00e+00 a 0 0 0 0 0 245 4.179 57.438 1.851 1 T 2.247e+07 0.00e+00 a 0 0 0 0 0 246 4.174 57.502 0.894 1 T 2.842e+07 0.00e+00 a 0 0 0 0 0 247 4.185 57.400 7.980 1 T 8.215e+06 0.00e+00 a 0 0 0 0 0 248 4.176 57.621 8.088 1 T 2.399e+07 0.00e+00 a 0 0 0 0 0 249 4.173 57.522 7.896 1 T 1.537e+07 0.00e+00 a 0 0 0 0 0 250 4.190 57.610 7.883 1 T 1.275e+07 0.00e+00 a 0 0 0 0 0 251 1.623 41.903 7.958 1 T 3.498e+06 0.00e+00 a 0 0 0 0 0 252 1.633 41.889 1.884 1 T 4.382e+07 0.00e+00 a 0 0 0 0 0 254 1.760 27.091 8.085 1 T 6.204e+06 0.00e+00 a 0 0 0 0 0 255 1.739 26.852 7.967 1 T 3.684e+06 0.00e+00 a 0 0 0 0 0 256 1.810 27.208 1.524 1 T 7.135e+06 0.00e+00 a 0 0 0 0 0 257 2.105 29.324 8.106 1 T 6.538e+06 0.00e+00 a 0 0 0 0 0 258 2.109 29.367 4.086 1 T 5.952e+06 0.00e+00 a 0 0 0 0 0 260 2.116 29.194 2.414 1 T 9.228e+06 0.00e+00 a 0 0 0 0 0 261 2.109 29.482 2.322 1 T 1.563e+07 0.00e+00 a 0 0 0 0 0 262 2.110 29.270 2.166 1 T 7.779e+07 0.00e+00 a 0 0 0 0 0 263 2.167 29.270 2.111 1 T 7.115e+07 0.00e+00 a 0 0 0 0 0 264 2.167 29.361 2.324 1 T 1.283e+07 0.00e+00 a 0 0 0 0 0 265 2.173 29.270 2.414 1 T 6.966e+06 0.00e+00 a 0 0 0 0 0 266 2.171 29.347 4.080 1 T 4.309e+06 0.00e+00 a 0 0 0 0 0 267 2.165 29.410 8.104 1 T 4.580e+06 0.00e+00 a 0 0 0 0 0 268 2.342 36.095 8.094 1 T 2.750e+06 0.00e+00 a 0 0 0 0 0 269 2.347 36.261 3.458 1 T 1.886e+06 0.00e+00 a 0 0 0 0 0 270 2.334 36.329 4.092 1 T 2.417e+06 0.00e+00 a 0 0 0 0 0 271 2.345 36.370 2.144 1 T 1.706e+07 0.00e+00 a 0 0 0 0 0 272 2.339 36.294 2.426 1 T 1.266e+08 0.00e+00 a 0 0 0 0 0 274 2.425 36.278 2.134 1 T 2.143e+07 0.00e+00 a 0 0 0 0 0 275 2.428 36.281 2.336 1 T 1.326e+08 0.00e+00 a 0 0 0 0 0 276 2.418 36.322 4.081 1 T 3.498e+06 0.00e+00 a 0 0 0 0 0 277 2.428 36.452 8.118 1 T 2.693e+06 0.00e+00 a 0 0 0 0 0 283 4.173 57.441 4.825 1 T 4.717e+06 0.00e+00 a 0 0 0 0 0 284 4.172 57.529 4.421 1 T 9.064e+06 0.00e+00 a 0 0 0 0 0 285 1.861 42.096 8.092 1 T 8.762e+06 0.00e+00 a 0 0 0 0 0 286 1.856 42.102 7.904 1 T 2.150e+06 0.00e+00 a 0 0 0 0 0 287 1.864 41.987 1.621 1 T 3.438e+07 0.00e+00 a 0 0 0 0 0 288 0.928 25.260 1.491 1 T 1.468e+07 0.00e+00 a 0 0 0 0 0 289 0.895 23.413 2.057 1 T 9.215e+06 0.00e+00 a 0 0 0 0 0 291 0.894 23.323 1.447 1 T 1.566e+07 0.00e+00 a 0 0 0 0 0 292 0.886 23.313 1.628 1 T 2.293e+07 0.00e+00 a 0 0 0 0 0 293 0.897 23.278 1.770 1 T 1.851e+07 0.00e+00 a 0 0 0 0 0 294 0.885 23.357 1.864 1 T 1.554e+07 0.00e+00 a 0 0 0 0 0 296 4.217 53.880 1.482 1 T 6.493e+07 0.00e+00 a 0 0 0 0 0 297 4.219 54.204 7.912 1 T 2.205e+07 0.00e+00 a 0 0 0 0 0 299 1.496 18.420 4.208 1 T 3.449e+07 0.00e+00 a 0 0 0 0 0 301 1.501 18.335 7.903 1 T 2.388e+07 0.00e+00 a 0 0 0 0 0 302 3.089 39.360 2.864 1 T 1.140e+08 0.00e+00 a 0 0 0 0 0 303 4.094 58.594 1.445 1 T 7.800e+06 0.00e+00 a 0 0 0 0 0 304 4.089 58.578 2.138 1 T 1.191e+07 0.00e+00 a 0 0 0 0 0 305 1.903 32.772 1.707 1 T 1.318e+07 0.00e+00 a 0 0 0 0 0 306 1.690 29.475 1.440 1 T 5.398e+07 0.00e+00 a 0 0 0 0 0 307 1.693 29.589 1.895 1 T 1.589e+07 0.00e+00 a 0 0 0 0 0 308 1.690 29.396 1.552 1 T 4.408e+07 0.00e+00 a 0 0 0 0 0 309 2.949 42.089 3.303 1 T 3.987e+06 0.00e+00 a 0 0 0 0 0 310 1.430 25.052 1.675 1 T 4.453e+07 0.00e+00 a 0 0 0 0 0 311 1.427 25.120 2.965 1 T 1.740e+06 0.00e+00 a 0 0 0 0 0 312 1.433 25.089 4.091 1 T 2.250e+06 0.00e+00 a 0 0 0 0 0 314 1.595 25.062 4.064 1 T 2.362e+06 0.00e+00 a 0 0 0 0 0 315 1.594 25.247 7.928 1 T 1.714e+06 0.00e+00 a 0 0 0 0 0 316 1.476 18.567 7.890 1 T 1.499e+07 0.00e+00 a 0 0 0 0 0 317 1.472 18.567 1.241 1 T 1.756e+07 0.00e+00 a 0 0 0 0 0 319 4.216 53.636 7.957 1 T 1.293e+07 0.00e+00 a 0 0 0 0 0 320 1.475 18.652 0.905 1 T 6.604e+06 0.00e+00 a 0 0 0 0 0 322 1.855 32.803 4.194 1 T 3.541e+06 0.00e+00 a 0 0 0 0 0 325 2.977 42.180 3.223 1 T 6.993e+06 0.00e+00 a 0 0 0 0 0 326 1.532 24.992 4.204 1 T 1.685e+06 0.00e+00 a 0 0 0 0 0 327 4.313 55.968 8.109 1 T 7.405e+06 0.00e+00 a 0 0 0 0 0 328 1.702 42.151 7.964 1 T 5.346e+06 0.00e+00 a 0 0 0 0 0 329 0.876 23.352 4.307 1 T 1.393e+07 0.00e+00 a 0 0 0 0 0 330 4.411 58.928 3.924 1 T 2.188e+07 0.00e+00 a 0 0 0 0 0 331 4.412 58.783 8.121 1 T 7.821e+06 0.00e+00 a 0 0 0 0 0 332 3.918 63.720 4.403 1 T 7.561e+06 0.00e+00 a 0 0 0 0 0 333 4.316 56.121 8.240 1 T 7.473e+06 0.00e+00 a 0 0 0 0 0 334 4.315 56.100 4.165 1 T 1.084e+07 0.00e+00 a 0 0 0 0 0 335 4.314 56.248 1.889 1 T 9.874e+06 0.00e+00 a 0 0 0 0 0 336 1.753 30.655 1.632 1 T 1.995e+07 0.00e+00 a 0 0 0 0 0 337 1.757 30.657 1.871 1 T 7.104e+07 0.00e+00 a 0 0 0 0 0 338 1.757 30.488 4.316 1 T 2.494e+06 0.00e+00 a 0 0 0 0 0 339 1.869 30.670 1.637 1 T 2.251e+07 0.00e+00 a 0 0 0 0 0 340 1.871 30.665 1.756 1 T 7.693e+07 0.00e+00 a 0 0 0 0 0 341 1.865 30.773 4.315 1 T 2.507e+06 0.00e+00 a 0 0 0 0 0 342 3.184 43.373 1.635 1 T 5.984e+06 0.00e+00 a 0 0 0 0 0 344 1.621 27.291 3.159 1 T 3.328e+06 0.00e+00 a 0 0 0 0 0 345 4.223 55.941 1.930 1 T 8.460e+06 0.00e+00 a 0 0 0 0 0 346 1.923 29.490 2.239 1 T 6.439e+06 0.00e+00 a 0 0 0 0 0 347 1.932 29.505 4.220 1 T 2.087e+06 0.00e+00 a 0 0 0 0 0 348 2.260 33.638 1.940 1 T 1.142e+07 0.00e+00 a 0 0 0 0 0 349 4.623 55.395 4.836 1 T 1.437e+07 0.00e+00 a 0 0 0 0 0 350 3.088 29.999 3.162 1 T 1.455e+08 0.00e+00 a 0 0 0 0 0 351 3.164 30.030 3.089 1 T 1.590e+08 0.00e+00 a 0 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 . . 14.0261 ppm . . . 4.701 . . 34576 2 2 . . C 13 C-aliphatic . . 59.1653 ppm . . . 40.5 . . 34576 2 3 . . H 1 H . . 9.9778 ppm . . . 4.701 . . 34576 2 stop_ save_