data_30532 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30532 _Entry.Title ; Solution NMR Structure of DANCER3-F34A, a rigid and natively folded single mutant of the dynamic protein DANCER-3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-31 _Entry.Accession_date 2018-10-31 _Entry.Last_release_date 2018-11-14 _Entry.Original_release_date 2018-11-14 _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 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30532 stop_ 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 A. Damry A. M. . . 30532 2 M. Mayer M. M. . . 30532 3 N. Goto N. K. . . 30532 4 R. Chica R. A. . . 30532 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30532 'computational design' . 30532 'conformational exchange' . 30532 dynamics . 30532 immunoglobulin-binding . 30532 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30532 spectral_peak_list 3 30532 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 242 30532 '15N chemical shifts' 62 30532 '1H chemical shifts' 379 30532 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-07-14 2018-10-31 update BMRB 'update entry citation' 30532 1 . . 2019-08-16 2018-10-31 original author 'original release' 30532 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6MXP . 30532 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30532 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31799435 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Origin of conformational dynamics in a globular protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 2 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 433 _Citation.Page_last 433 _Citation.Year 2019 _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 Adam Damry A. M. . . 30532 1 2 Marc Mayer M. M. . . 30532 1 3 Aron Broom A. . . . 30532 1 4 Natalie Goto N. K. . . 30532 1 5 Roberto Chica R. A. . . 30532 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30532 _Assembly.ID 1 _Assembly.Name 'Immunoglobulin G-binding protein G' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30532 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30532 _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 ; MHHHHHHGMTFKLIINGKTL KGETTTEAVDAATAEKVFKQ YANDNGLDGEWTYDDATKTF TITE ; _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 64 _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 Y3F/L7I/V39L/V54I _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7230.964 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'IgG-binding protein G' na 30532 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 30532 1 2 . HIS . 30532 1 3 . HIS . 30532 1 4 . HIS . 30532 1 5 . HIS . 30532 1 6 . HIS . 30532 1 7 . HIS . 30532 1 8 . GLY . 30532 1 9 . MET . 30532 1 10 . THR . 30532 1 11 . PHE . 30532 1 12 . LYS . 30532 1 13 . LEU . 30532 1 14 . ILE . 30532 1 15 . ILE . 30532 1 16 . ASN . 30532 1 17 . GLY . 30532 1 18 . LYS . 30532 1 19 . THR . 30532 1 20 . LEU . 30532 1 21 . LYS . 30532 1 22 . GLY . 30532 1 23 . GLU . 30532 1 24 . THR . 30532 1 25 . THR . 30532 1 26 . THR . 30532 1 27 . GLU . 30532 1 28 . ALA . 30532 1 29 . VAL . 30532 1 30 . ASP . 30532 1 31 . ALA . 30532 1 32 . ALA . 30532 1 33 . THR . 30532 1 34 . ALA . 30532 1 35 . GLU . 30532 1 36 . LYS . 30532 1 37 . VAL . 30532 1 38 . PHE . 30532 1 39 . LYS . 30532 1 40 . GLN . 30532 1 41 . TYR . 30532 1 42 . ALA . 30532 1 43 . ASN . 30532 1 44 . ASP . 30532 1 45 . ASN . 30532 1 46 . GLY . 30532 1 47 . LEU . 30532 1 48 . ASP . 30532 1 49 . GLY . 30532 1 50 . GLU . 30532 1 51 . TRP . 30532 1 52 . THR . 30532 1 53 . TYR . 30532 1 54 . ASP . 30532 1 55 . ASP . 30532 1 56 . ALA . 30532 1 57 . THR . 30532 1 58 . LYS . 30532 1 59 . THR . 30532 1 60 . PHE . 30532 1 61 . THR . 30532 1 62 . ILE . 30532 1 63 . THR . 30532 1 64 . GLU . 30532 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 30532 1 . HIS 2 2 30532 1 . HIS 3 3 30532 1 . HIS 4 4 30532 1 . HIS 5 5 30532 1 . HIS 6 6 30532 1 . HIS 7 7 30532 1 . GLY 8 8 30532 1 . MET 9 9 30532 1 . THR 10 10 30532 1 . PHE 11 11 30532 1 . LYS 12 12 30532 1 . LEU 13 13 30532 1 . ILE 14 14 30532 1 . ILE 15 15 30532 1 . ASN 16 16 30532 1 . GLY 17 17 30532 1 . LYS 18 18 30532 1 . THR 19 19 30532 1 . LEU 20 20 30532 1 . LYS 21 21 30532 1 . GLY 22 22 30532 1 . GLU 23 23 30532 1 . THR 24 24 30532 1 . THR 25 25 30532 1 . THR 26 26 30532 1 . GLU 27 27 30532 1 . ALA 28 28 30532 1 . VAL 29 29 30532 1 . ASP 30 30 30532 1 . ALA 31 31 30532 1 . ALA 32 32 30532 1 . THR 33 33 30532 1 . ALA 34 34 30532 1 . GLU 35 35 30532 1 . LYS 36 36 30532 1 . VAL 37 37 30532 1 . PHE 38 38 30532 1 . LYS 39 39 30532 1 . GLN 40 40 30532 1 . TYR 41 41 30532 1 . ALA 42 42 30532 1 . ASN 43 43 30532 1 . ASP 44 44 30532 1 . ASN 45 45 30532 1 . GLY 46 46 30532 1 . LEU 47 47 30532 1 . ASP 48 48 30532 1 . GLY 49 49 30532 1 . GLU 50 50 30532 1 . TRP 51 51 30532 1 . THR 52 52 30532 1 . TYR 53 53 30532 1 . ASP 54 54 30532 1 . ASP 55 55 30532 1 . ALA 56 56 30532 1 . THR 57 57 30532 1 . LYS 58 58 30532 1 . THR 59 59 30532 1 . PHE 60 60 30532 1 . THR 61 61 30532 1 . ILE 62 62 30532 1 . THR 63 63 30532 1 . GLU 64 64 30532 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 30532 _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 . 1320 organism . 'Streptococcus sp. group G' 'Streptococcus sp.' . . Bacteria . Streptococcus 'Streptococcus sp.' . . . . . . . . . . . spg . 30532 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 30532 _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' . . 469008 Escherichia coli BL21-Gold(DE3) . . plasmid . . pET-11a . . . 30532 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30532 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM [U-98% 15N] protein (GB1), 10 mM sodium phosphate, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'protein (GB1)' '[U-98% 15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30532 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30532 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30532 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM [U-99% 13C; U-98% 15N] protein (GB1), 10 mM sodium phosphate, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'protein (GB1)' '[U-99% 13C; U-98% 15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30532 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30532 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30532 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM [U-99% 13C; U-98% 15N] protein (GB1), 10 mM sodium phosphate, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'protein (GB1)' '[U-99% 13C; U-98% 15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30532 3 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30532 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 30532 _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' 10 . mM 30532 1 pH 7.4 . pH 30532 1 pressure 1 . atm 30532 1 temperature 298 . K 30532 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30532 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30532 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30532 1 'structure calculation' . 30532 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30532 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30532 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30532 2 'peak picking' . 30532 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30532 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30532 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30532 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30532 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30532 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30532 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30532 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30532 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 600 . . . 30532 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 30532 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30532 1 2 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30532 1 3 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30532 1 4 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30532 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30532 1 6 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30532 1 7 '3D HCCH-COSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30532 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30532 1 9 '3D CCH-TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30532 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30532 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30532 1 12 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30532 1 13 '2D 1H-13C HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30532 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 30532 _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 0.25144953 . . . . . 30532 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30532 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30532 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 30532 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 1H-15N NOESY' . . . 30532 1 2 '3D 1H-13C NOESY aliphatic' . . . 30532 1 3 '3D 1H-13C NOESY aromatic' . . . 30532 1 4 '3D HNCACB' . . . 30532 1 5 '3D CBCA(CO)NH' . . . 30532 1 6 '3D HNCO' . . . 30532 1 7 '3D HCCH-COSY' . . . 30532 1 8 '3D HCCH-TOCSY' . . . 30532 1 9 '3D CCH-TOCSY' . . . 30532 1 10 '2D 1H-13C HSQC' . . . 30532 1 11 '2D 1H-15N HSQC' . . . 30532 1 12 '3D 1H-15N TOCSY' . . . 30532 1 13 '2D 1H-13C HSQC' . . . 30532 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 7 7 HIS C C 13 175.0990 0.0000 . 1 . . . . A 7 HIS C . 30532 1 2 . 1 . 1 8 8 GLY H H 1 8.3430 0.0000 . 1 . . . . A 8 GLY H . 30532 1 3 . 1 . 1 8 8 GLY C C 13 172.6930 0.0000 . 1 . . . . A 8 GLY C . 30532 1 4 . 1 . 1 8 8 GLY CA C 13 44.9770 0.0000 . 1 . . . . A 8 GLY CA . 30532 1 5 . 1 . 1 8 8 GLY N N 15 109.3110 0.0000 . 1 . . . . A 8 GLY N . 30532 1 6 . 1 . 1 9 9 MET H H 1 8.3730 0.0000 . 1 . . . . A 9 MET H . 30532 1 7 . 1 . 1 9 9 MET HA H 1 4.6610 0.0000 . 1 . . . . A 9 MET HA . 30532 1 8 . 1 . 1 9 9 MET HB2 H 1 1.9080 0.0000 . 1 . . . . A 9 MET HB2 . 30532 1 9 . 1 . 1 9 9 MET HB3 H 1 1.8380 0.0000 . 1 . . . . A 9 MET HB3 . 30532 1 10 . 1 . 1 9 9 MET HG2 H 1 2.3490 0.0000 . 1 . . . . A 9 MET HG2 . 30532 1 11 . 1 . 1 9 9 MET HG3 H 1 2.2780 0.0000 . 1 . . . . A 9 MET HG3 . 30532 1 12 . 1 . 1 9 9 MET HE1 H 1 1.5960 0.0000 . 1 . . . . A 9 MET HE1 . 30532 1 13 . 1 . 1 9 9 MET HE2 H 1 1.5960 0.0000 . 1 . . . . A 9 MET HE2 . 30532 1 14 . 1 . 1 9 9 MET HE3 H 1 1.5960 0.0000 . 1 . . . . A 9 MET HE3 . 30532 1 15 . 1 . 1 9 9 MET C C 13 174.3240 0.0000 . 1 . . . . A 9 MET C . 30532 1 16 . 1 . 1 9 9 MET CA C 13 54.6250 0.0000 . 1 . . . . A 9 MET CA . 30532 1 17 . 1 . 1 9 9 MET CB C 13 35.3540 0.0000 . 1 . . . . A 9 MET CB . 30532 1 18 . 1 . 1 9 9 MET CG C 13 31.9550 0.0000 . 1 . . . . A 9 MET CG . 30532 1 19 . 1 . 1 9 9 MET N N 15 120.0530 0.0000 . 1 . . . . A 9 MET N . 30532 1 20 . 1 . 1 10 10 THR H H 1 8.1500 0.0000 . 1 . . . . A 10 THR H . 30532 1 21 . 1 . 1 10 10 THR HA H 1 4.7600 0.0000 . 1 . . . . A 10 THR HA . 30532 1 22 . 1 . 1 10 10 THR HB H 1 3.8560 0.0000 . 1 . . . . A 10 THR HB . 30532 1 23 . 1 . 1 10 10 THR HG21 H 1 1.1590 0.0000 . 1 . . . . A 10 THR HG21 . 30532 1 24 . 1 . 1 10 10 THR HG22 H 1 1.1590 0.0000 . 1 . . . . A 10 THR HG22 . 30532 1 25 . 1 . 1 10 10 THR HG23 H 1 1.1590 0.0000 . 1 . . . . A 10 THR HG23 . 30532 1 26 . 1 . 1 10 10 THR C C 13 174.3260 0.0000 . 1 . . . . A 10 THR C . 30532 1 27 . 1 . 1 10 10 THR CA C 13 63.5740 0.0000 . 1 . . . . A 10 THR CA . 30532 1 28 . 1 . 1 10 10 THR CB C 13 69.3600 0.0000 . 1 . . . . A 10 THR CB . 30532 1 29 . 1 . 1 10 10 THR CG2 C 13 22.0060 0.0000 . 1 . . . . A 10 THR CG2 . 30532 1 30 . 1 . 1 10 10 THR N N 15 117.1250 0.0000 . 1 . . . . A 10 THR N . 30532 1 31 . 1 . 1 11 11 PHE H H 1 9.3880 0.0000 . 1 . . . . A 11 PHE H . 30532 1 32 . 1 . 1 11 11 PHE HA H 1 5.3740 0.0000 . 1 . . . . A 11 PHE HA . 30532 1 33 . 1 . 1 11 11 PHE HB2 H 1 3.3310 0.0000 . 1 . . . . A 11 PHE HB2 . 30532 1 34 . 1 . 1 11 11 PHE HB3 H 1 2.8740 0.0000 . 1 . . . . A 11 PHE HB3 . 30532 1 35 . 1 . 1 11 11 PHE HD1 H 1 7.2670 0.0000 . 3 . . . . A 11 PHE HD1 . 30532 1 36 . 1 . 1 11 11 PHE HD2 H 1 7.2670 0.0000 . 3 . . . . A 11 PHE HD2 . 30532 1 37 . 1 . 1 11 11 PHE HE1 H 1 7.0800 0.0000 . 3 . . . . A 11 PHE HE1 . 30532 1 38 . 1 . 1 11 11 PHE HE2 H 1 7.0800 0.0000 . 3 . . . . A 11 PHE HE2 . 30532 1 39 . 1 . 1 11 11 PHE HZ H 1 6.6500 0.0000 . 1 . . . . A 11 PHE HZ . 30532 1 40 . 1 . 1 11 11 PHE C C 13 174.4950 0.0000 . 1 . . . . A 11 PHE C . 30532 1 41 . 1 . 1 11 11 PHE CA C 13 56.9330 0.0000 . 1 . . . . A 11 PHE CA . 30532 1 42 . 1 . 1 11 11 PHE CB C 13 44.0560 0.0000 . 1 . . . . A 11 PHE CB . 30532 1 43 . 1 . 1 11 11 PHE CD1 C 13 128.9990 0.0000 . 1 . . . . A 11 PHE CD1 . 30532 1 44 . 1 . 1 11 11 PHE CE1 C 13 127.8470 0.0000 . 1 . . . . A 11 PHE CE1 . 30532 1 45 . 1 . 1 11 11 PHE CZ C 13 119.8400 0.0000 . 1 . . . . A 11 PHE CZ . 30532 1 46 . 1 . 1 11 11 PHE N N 15 126.4090 0.0000 . 1 . . . . A 11 PHE N . 30532 1 47 . 1 . 1 12 12 LYS H H 1 8.9160 0.0000 . 1 . . . . A 12 LYS H . 30532 1 48 . 1 . 1 12 12 LYS HA H 1 5.1720 0.0000 . 1 . . . . A 12 LYS HA . 30532 1 49 . 1 . 1 12 12 LYS HB2 H 1 1.8980 0.0000 . 1 . . . . A 12 LYS HB2 . 30532 1 50 . 1 . 1 12 12 LYS HB3 H 1 1.7900 0.0000 . 1 . . . . A 12 LYS HB3 . 30532 1 51 . 1 . 1 12 12 LYS HG2 H 1 1.3690 0.0000 . 1 . . . . A 12 LYS HG2 . 30532 1 52 . 1 . 1 12 12 LYS HG3 H 1 1.2990 0.0000 . 1 . . . . A 12 LYS HG3 . 30532 1 53 . 1 . 1 12 12 LYS HD2 H 1 1.5500 0.0000 . 2 . . . . A 12 LYS HD2 . 30532 1 54 . 1 . 1 12 12 LYS HD3 H 1 1.5500 0.0000 . 2 . . . . A 12 LYS HD3 . 30532 1 55 . 1 . 1 12 12 LYS HE2 H 1 2.7360 0.0000 . 1 . . . . A 12 LYS HE2 . 30532 1 56 . 1 . 1 12 12 LYS HE3 H 1 2.6850 0.0000 . 1 . . . . A 12 LYS HE3 . 30532 1 57 . 1 . 1 12 12 LYS C C 13 172.8280 0.0000 . 1 . . . . A 12 LYS C . 30532 1 58 . 1 . 1 12 12 LYS CA C 13 55.1100 0.0000 . 1 . . . . A 12 LYS CA . 30532 1 59 . 1 . 1 12 12 LYS CB C 13 36.0530 0.0000 . 1 . . . . A 12 LYS CB . 30532 1 60 . 1 . 1 12 12 LYS CG C 13 25.7050 0.0000 . 1 . . . . A 12 LYS CG . 30532 1 61 . 1 . 1 12 12 LYS CD C 13 29.2580 0.0000 . 1 . . . . A 12 LYS CD . 30532 1 62 . 1 . 1 12 12 LYS CE C 13 41.9470 0.0000 . 1 . . . . A 12 LYS CE . 30532 1 63 . 1 . 1 12 12 LYS N N 15 122.2300 0.0000 . 1 . . . . A 12 LYS N . 30532 1 64 . 1 . 1 13 13 LEU H H 1 8.6550 0.0000 . 1 . . . . A 13 LEU H . 30532 1 65 . 1 . 1 13 13 LEU HA H 1 4.8910 0.0000 . 1 . . . . A 13 LEU HA . 30532 1 66 . 1 . 1 13 13 LEU HB2 H 1 0.7710 0.0000 . 1 . . . . A 13 LEU HB2 . 30532 1 67 . 1 . 1 13 13 LEU HB3 H 1 -1.1740 0.0000 . 1 . . . . A 13 LEU HB3 . 30532 1 68 . 1 . 1 13 13 LEU HG H 1 0.3200 0.0000 . 1 . . . . A 13 LEU HG . 30532 1 69 . 1 . 1 13 13 LEU C C 13 174.7470 0.0000 . 1 . . . . A 13 LEU C . 30532 1 70 . 1 . 1 13 13 LEU CA C 13 52.8350 0.0000 . 1 . . . . A 13 LEU CA . 30532 1 71 . 1 . 1 13 13 LEU CB C 13 42.4200 0.0000 . 1 . . . . A 13 LEU CB . 30532 1 72 . 1 . 1 13 13 LEU CG C 13 26.9010 0.0000 . 1 . . . . A 13 LEU CG . 30532 1 73 . 1 . 1 13 13 LEU CD1 C 13 24.8510 0.0000 . 1 . . . . A 13 LEU CD1 . 30532 1 74 . 1 . 1 13 13 LEU CD2 C 13 24.8510 0.0000 . 1 . . . . A 13 LEU CD2 . 30532 1 75 . 1 . 1 13 13 LEU N N 15 126.7400 0.0000 . 1 . . . . A 13 LEU N . 30532 1 76 . 1 . 1 14 14 ILE H H 1 9.2200 0.0000 . 1 . . . . A 14 ILE H . 30532 1 77 . 1 . 1 14 14 ILE HA H 1 4.1880 0.0000 . 1 . . . . A 14 ILE HA . 30532 1 78 . 1 . 1 14 14 ILE HB H 1 1.9810 0.0000 . 1 . . . . A 14 ILE HB . 30532 1 79 . 1 . 1 14 14 ILE HG12 H 1 1.0540 0.0000 . 1 . . . . A 14 ILE HG12 . 30532 1 80 . 1 . 1 14 14 ILE HG13 H 1 1.0640 0.0000 . 1 . . . . A 14 ILE HG13 . 30532 1 81 . 1 . 1 14 14 ILE HG21 H 1 0.7640 0.0000 . 1 . . . . A 14 ILE HG21 . 30532 1 82 . 1 . 1 14 14 ILE HG22 H 1 0.7640 0.0000 . 1 . . . . A 14 ILE HG22 . 30532 1 83 . 1 . 1 14 14 ILE HG23 H 1 0.7640 0.0000 . 1 . . . . A 14 ILE HG23 . 30532 1 84 . 1 . 1 14 14 ILE HD11 H 1 0.7480 0.0000 . 1 . . . . A 14 ILE HD11 . 30532 1 85 . 1 . 1 14 14 ILE HD12 H 1 0.7480 0.0000 . 1 . . . . A 14 ILE HD12 . 30532 1 86 . 1 . 1 14 14 ILE HD13 H 1 0.7480 0.0000 . 1 . . . . A 14 ILE HD13 . 30532 1 87 . 1 . 1 14 14 ILE C C 13 174.5000 0.0000 . 1 . . . . A 14 ILE C . 30532 1 88 . 1 . 1 14 14 ILE CA C 13 60.4860 0.0000 . 1 . . . . A 14 ILE CA . 30532 1 89 . 1 . 1 14 14 ILE CB C 13 37.5430 0.0000 . 1 . . . . A 14 ILE CB . 30532 1 90 . 1 . 1 14 14 ILE CG1 C 13 27.6820 0.0000 . 1 . . . . A 14 ILE CG1 . 30532 1 91 . 1 . 1 14 14 ILE CG2 C 13 17.2550 0.0000 . 1 . . . . A 14 ILE CG2 . 30532 1 92 . 1 . 1 14 14 ILE CD1 C 13 12.7360 0.0000 . 1 . . . . A 14 ILE CD1 . 30532 1 93 . 1 . 1 14 14 ILE N N 15 126.9280 0.0000 . 1 . . . . A 14 ILE N . 30532 1 94 . 1 . 1 15 15 ILE H H 1 8.6230 0.0000 . 1 . . . . A 15 ILE H . 30532 1 95 . 1 . 1 15 15 ILE HA H 1 3.9980 0.0000 . 1 . . . . A 15 ILE HA . 30532 1 96 . 1 . 1 15 15 ILE HB H 1 1.4480 0.0000 . 1 . . . . A 15 ILE HB . 30532 1 97 . 1 . 1 15 15 ILE HG12 H 1 1.1600 0.0000 . 1 . . . . A 15 ILE HG12 . 30532 1 98 . 1 . 1 15 15 ILE HG13 H 1 0.5800 0.0000 . 1 . . . . A 15 ILE HG13 . 30532 1 99 . 1 . 1 15 15 ILE HG21 H 1 0.6720 0.0000 . 1 . . . . A 15 ILE HG21 . 30532 1 100 . 1 . 1 15 15 ILE HG22 H 1 0.6720 0.0000 . 1 . . . . A 15 ILE HG22 . 30532 1 101 . 1 . 1 15 15 ILE HG23 H 1 0.6720 0.0000 . 1 . . . . A 15 ILE HG23 . 30532 1 102 . 1 . 1 15 15 ILE HD11 H 1 0.6240 0.0000 . 1 . . . . A 15 ILE HD11 . 30532 1 103 . 1 . 1 15 15 ILE HD12 H 1 0.6240 0.0000 . 1 . . . . A 15 ILE HD12 . 30532 1 104 . 1 . 1 15 15 ILE HD13 H 1 0.6240 0.0000 . 1 . . . . A 15 ILE HD13 . 30532 1 105 . 1 . 1 15 15 ILE C C 13 174.9070 0.0000 . 1 . . . . A 15 ILE C . 30532 1 106 . 1 . 1 15 15 ILE CA C 13 60.9700 0.0000 . 1 . . . . A 15 ILE CA . 30532 1 107 . 1 . 1 15 15 ILE CB C 13 39.3850 0.0000 . 1 . . . . A 15 ILE CB . 30532 1 108 . 1 . 1 15 15 ILE CG1 C 13 28.1660 0.0000 . 1 . . . . A 15 ILE CG1 . 30532 1 109 . 1 . 1 15 15 ILE CG2 C 13 19.5150 0.0000 . 1 . . . . A 15 ILE CG2 . 30532 1 110 . 1 . 1 15 15 ILE CD1 C 13 15.3750 0.0000 . 1 . . . . A 15 ILE CD1 . 30532 1 111 . 1 . 1 15 15 ILE N N 15 126.6920 0.0000 . 1 . . . . A 15 ILE N . 30532 1 112 . 1 . 1 16 16 ASN H H 1 8.8880 0.0000 . 1 . . . . A 16 ASN H . 30532 1 113 . 1 . 1 16 16 ASN HA H 1 5.2970 0.0000 . 1 . . . . A 16 ASN HA . 30532 1 114 . 1 . 1 16 16 ASN HB2 H 1 2.9910 0.0000 . 1 . . . . A 16 ASN HB2 . 30532 1 115 . 1 . 1 16 16 ASN HB3 H 1 2.5220 0.0000 . 1 . . . . A 16 ASN HB3 . 30532 1 116 . 1 . 1 16 16 ASN HD21 H 1 7.1560 0.0000 . 1 . . . . A 16 ASN HD21 . 30532 1 117 . 1 . 1 16 16 ASN HD22 H 1 6.7860 0.0000 . 1 . . . . A 16 ASN HD22 . 30532 1 118 . 1 . 1 16 16 ASN C C 13 175.7560 0.0000 . 1 . . . . A 16 ASN C . 30532 1 119 . 1 . 1 16 16 ASN CA C 13 50.8330 0.0000 . 1 . . . . A 16 ASN CA . 30532 1 120 . 1 . 1 16 16 ASN CB C 13 37.6990 0.0000 . 1 . . . . A 16 ASN CB . 30532 1 121 . 1 . 1 16 16 ASN N N 15 129.3080 0.0000 . 1 . . . . A 16 ASN N . 30532 1 122 . 1 . 1 16 16 ASN ND2 N 15 110.9130 0.0000 . 1 . . . . A 16 ASN ND2 . 30532 1 123 . 1 . 1 17 17 GLY H H 1 7.8500 0.0000 . 1 . . . . A 17 GLY H . 30532 1 124 . 1 . 1 17 17 GLY HA2 H 1 4.3570 0.0000 . 1 . . . . A 17 GLY HA2 . 30532 1 125 . 1 . 1 17 17 GLY HA3 H 1 4.0240 0.0000 . 1 . . . . A 17 GLY HA3 . 30532 1 126 . 1 . 1 17 17 GLY C C 13 173.6950 0.0000 . 1 . . . . A 17 GLY C . 30532 1 127 . 1 . 1 17 17 GLY CA C 13 44.6740 0.0000 . 1 . . . . A 17 GLY CA . 30532 1 128 . 1 . 1 17 17 GLY N N 15 110.2070 0.0000 . 1 . . . . A 17 GLY N . 30532 1 129 . 1 . 1 18 18 LYS H H 1 9.5800 0.0000 . 1 . . . . A 18 LYS H . 30532 1 130 . 1 . 1 18 18 LYS HA H 1 4.0430 0.0000 . 1 . . . . A 18 LYS HA . 30532 1 131 . 1 . 1 18 18 LYS HB2 H 1 1.7910 0.0000 . 2 . . . . A 18 LYS HB2 . 30532 1 132 . 1 . 1 18 18 LYS HB3 H 1 1.7910 0.0000 . 2 . . . . A 18 LYS HB3 . 30532 1 133 . 1 . 1 18 18 LYS HG2 H 1 1.4490 0.0000 . 1 . . . . A 18 LYS HG2 . 30532 1 134 . 1 . 1 18 18 LYS HG3 H 1 1.4030 0.0000 . 1 . . . . A 18 LYS HG3 . 30532 1 135 . 1 . 1 18 18 LYS HD2 H 1 1.6450 0.0000 . 1 . . . . A 18 LYS HD2 . 30532 1 136 . 1 . 1 18 18 LYS HD3 H 1 1.5790 0.0000 . 1 . . . . A 18 LYS HD3 . 30532 1 137 . 1 . 1 18 18 LYS HE2 H 1 2.9210 0.0000 . 2 . . . . A 18 LYS HE2 . 30532 1 138 . 1 . 1 18 18 LYS HE3 H 1 2.9210 0.0000 . 2 . . . . A 18 LYS HE3 . 30532 1 139 . 1 . 1 18 18 LYS C C 13 179.0290 0.0000 . 1 . . . . A 18 LYS C . 30532 1 140 . 1 . 1 18 18 LYS CA C 13 59.2090 0.0000 . 1 . . . . A 18 LYS CA . 30532 1 141 . 1 . 1 18 18 LYS CB C 13 32.6110 0.0000 . 1 . . . . A 18 LYS CB . 30532 1 142 . 1 . 1 18 18 LYS CG C 13 25.8170 0.0000 . 1 . . . . A 18 LYS CG . 30532 1 143 . 1 . 1 18 18 LYS CD C 13 28.1800 0.0000 . 1 . . . . A 18 LYS CD . 30532 1 144 . 1 . 1 18 18 LYS CE C 13 42.0910 0.0000 . 1 . . . . A 18 LYS CE . 30532 1 145 . 1 . 1 18 18 LYS N N 15 121.0110 0.0000 . 1 . . . . A 18 LYS N . 30532 1 146 . 1 . 1 19 19 THR H H 1 8.8090 0.0000 . 1 . . . . A 19 THR H . 30532 1 147 . 1 . 1 19 19 THR HA H 1 4.3400 0.0000 . 1 . . . . A 19 THR HA . 30532 1 148 . 1 . 1 19 19 THR HB H 1 4.1480 0.0000 . 1 . . . . A 19 THR HB . 30532 1 149 . 1 . 1 19 19 THR HG21 H 1 1.0960 0.0000 . 1 . . . . A 19 THR HG21 . 30532 1 150 . 1 . 1 19 19 THR HG22 H 1 1.0960 0.0000 . 1 . . . . A 19 THR HG22 . 30532 1 151 . 1 . 1 19 19 THR HG23 H 1 1.0960 0.0000 . 1 . . . . A 19 THR HG23 . 30532 1 152 . 1 . 1 19 19 THR C C 13 173.7540 0.0000 . 1 . . . . A 19 THR C . 30532 1 153 . 1 . 1 19 19 THR CA C 13 61.9660 0.0000 . 1 . . . . A 19 THR CA . 30532 1 154 . 1 . 1 19 19 THR CB C 13 70.0110 0.0000 . 1 . . . . A 19 THR CB . 30532 1 155 . 1 . 1 19 19 THR CG2 C 13 21.8670 0.0000 . 1 . . . . A 19 THR CG2 . 30532 1 156 . 1 . 1 19 19 THR N N 15 108.8130 0.0000 . 1 . . . . A 19 THR N . 30532 1 157 . 1 . 1 20 20 LEU H H 1 7.5580 0.0000 . 1 . . . . A 20 LEU H . 30532 1 158 . 1 . 1 20 20 LEU HA H 1 4.4310 0.0000 . 1 . . . . A 20 LEU HA . 30532 1 159 . 1 . 1 20 20 LEU HB2 H 1 1.4160 0.0000 . 2 . . . . A 20 LEU HB2 . 30532 1 160 . 1 . 1 20 20 LEU HB3 H 1 1.4160 0.0000 . 2 . . . . A 20 LEU HB3 . 30532 1 161 . 1 . 1 20 20 LEU HG H 1 1.3880 0.0000 . 1 . . . . A 20 LEU HG . 30532 1 162 . 1 . 1 20 20 LEU HD11 H 1 0.8430 0.0000 . 2 . . . . A 20 LEU HD11 . 30532 1 163 . 1 . 1 20 20 LEU HD12 H 1 0.8430 0.0000 . 2 . . . . A 20 LEU HD12 . 30532 1 164 . 1 . 1 20 20 LEU HD13 H 1 0.8430 0.0000 . 2 . . . . A 20 LEU HD13 . 30532 1 165 . 1 . 1 20 20 LEU HD21 H 1 0.7980 0.0000 . 2 . . . . A 20 LEU HD21 . 30532 1 166 . 1 . 1 20 20 LEU HD22 H 1 0.7980 0.0000 . 2 . . . . A 20 LEU HD22 . 30532 1 167 . 1 . 1 20 20 LEU HD23 H 1 0.7980 0.0000 . 2 . . . . A 20 LEU HD23 . 30532 1 168 . 1 . 1 20 20 LEU C C 13 173.5730 0.0000 . 1 . . . . A 20 LEU C . 30532 1 169 . 1 . 1 20 20 LEU CA C 13 55.0740 0.0000 . 1 . . . . A 20 LEU CA . 30532 1 170 . 1 . 1 20 20 LEU CB C 13 43.6240 0.0000 . 1 . . . . A 20 LEU CB . 30532 1 171 . 1 . 1 20 20 LEU CG C 13 27.4690 0.0000 . 1 . . . . A 20 LEU CG . 30532 1 172 . 1 . 1 20 20 LEU CD1 C 13 24.6340 0.0000 . 1 . . . . A 20 LEU CD1 . 30532 1 173 . 1 . 1 20 20 LEU CD2 C 13 24.6340 0.0000 . 1 . . . . A 20 LEU CD2 . 30532 1 174 . 1 . 1 20 20 LEU N N 15 125.6970 0.0000 . 1 . . . . A 20 LEU N . 30532 1 175 . 1 . 1 21 21 LYS H H 1 8.0810 0.0000 . 1 . . . . A 21 LYS H . 30532 1 176 . 1 . 1 21 21 LYS HA H 1 5.1100 0.0000 . 1 . . . . A 21 LYS HA . 30532 1 177 . 1 . 1 21 21 LYS HB2 H 1 1.7170 0.0000 . 1 . . . . A 21 LYS HB2 . 30532 1 178 . 1 . 1 21 21 LYS HB3 H 1 1.7060 0.0000 . 1 . . . . A 21 LYS HB3 . 30532 1 179 . 1 . 1 21 21 LYS HG2 H 1 1.4080 0.0000 . 2 . . . . A 21 LYS HG2 . 30532 1 180 . 1 . 1 21 21 LYS HG3 H 1 1.4080 0.0000 . 2 . . . . A 21 LYS HG3 . 30532 1 181 . 1 . 1 21 21 LYS HD2 H 1 1.7570 0.0000 . 1 . . . . A 21 LYS HD2 . 30532 1 182 . 1 . 1 21 21 LYS HD3 H 1 1.6600 0.0000 . 1 . . . . A 21 LYS HD3 . 30532 1 183 . 1 . 1 21 21 LYS HE2 H 1 2.9210 0.0000 . 2 . . . . A 21 LYS HE2 . 30532 1 184 . 1 . 1 21 21 LYS HE3 H 1 2.9210 0.0000 . 2 . . . . A 21 LYS HE3 . 30532 1 185 . 1 . 1 21 21 LYS C C 13 176.4200 0.0000 . 1 . . . . A 21 LYS C . 30532 1 186 . 1 . 1 21 21 LYS CA C 13 53.8320 0.0000 . 1 . . . . A 21 LYS CA . 30532 1 187 . 1 . 1 21 21 LYS CB C 13 35.0590 0.0000 . 1 . . . . A 21 LYS CB . 30532 1 188 . 1 . 1 21 21 LYS CG C 13 25.4520 0.0000 . 1 . . . . A 21 LYS CG . 30532 1 189 . 1 . 1 21 21 LYS CD C 13 29.2670 0.0000 . 1 . . . . A 21 LYS CD . 30532 1 190 . 1 . 1 21 21 LYS CE C 13 39.9980 0.0000 . 1 . . . . A 21 LYS CE . 30532 1 191 . 1 . 1 21 21 LYS N N 15 122.8210 0.0000 . 1 . . . . A 21 LYS N . 30532 1 192 . 1 . 1 22 22 GLY H H 1 8.3370 0.0000 . 1 . . . . A 22 GLY H . 30532 1 193 . 1 . 1 22 22 GLY HA2 H 1 4.1640 0.0000 . 1 . . . . A 22 GLY HA2 . 30532 1 194 . 1 . 1 22 22 GLY HA3 H 1 3.8240 0.0000 . 1 . . . . A 22 GLY HA3 . 30532 1 195 . 1 . 1 22 22 GLY C C 13 171.3910 0.0000 . 1 . . . . A 22 GLY C . 30532 1 196 . 1 . 1 22 22 GLY CA C 13 45.2780 0.0000 . 1 . . . . A 22 GLY CA . 30532 1 197 . 1 . 1 22 22 GLY N N 15 109.2910 0.0000 . 1 . . . . A 22 GLY N . 30532 1 198 . 1 . 1 23 23 GLU H H 1 8.4010 0.0000 . 1 . . . . A 23 GLU H . 30532 1 199 . 1 . 1 23 23 GLU HA H 1 5.5260 0.0000 . 1 . . . . A 23 GLU HA . 30532 1 200 . 1 . 1 23 23 GLU HB2 H 1 2.0400 0.0000 . 1 . . . . A 23 GLU HB2 . 30532 1 201 . 1 . 1 23 23 GLU HB3 H 1 1.8680 0.0000 . 1 . . . . A 23 GLU HB3 . 30532 1 202 . 1 . 1 23 23 GLU HG2 H 1 2.0700 0.0000 . 1 . . . . A 23 GLU HG2 . 30532 1 203 . 1 . 1 23 23 GLU HG3 H 1 1.8180 0.0000 . 1 . . . . A 23 GLU HG3 . 30532 1 204 . 1 . 1 23 23 GLU C C 13 174.9690 0.0000 . 1 . . . . A 23 GLU C . 30532 1 205 . 1 . 1 23 23 GLU CA C 13 54.8210 0.0000 . 1 . . . . A 23 GLU CA . 30532 1 206 . 1 . 1 23 23 GLU CB C 13 33.8490 0.0000 . 1 . . . . A 23 GLU CB . 30532 1 207 . 1 . 1 23 23 GLU CG C 13 36.0690 0.0000 . 1 . . . . A 23 GLU CG . 30532 1 208 . 1 . 1 23 23 GLU N N 15 119.0650 0.0000 . 1 . . . . A 23 GLU N . 30532 1 209 . 1 . 1 24 24 THR H H 1 8.8110 0.0000 . 1 . . . . A 24 THR H . 30532 1 210 . 1 . 1 24 24 THR HA H 1 4.7260 0.0000 . 1 . . . . A 24 THR HA . 30532 1 211 . 1 . 1 24 24 THR HB H 1 3.8870 0.0000 . 1 . . . . A 24 THR HB . 30532 1 212 . 1 . 1 24 24 THR HG21 H 1 0.4090 0.0000 . 1 . . . . A 24 THR HG21 . 30532 1 213 . 1 . 1 24 24 THR HG22 H 1 0.4090 0.0000 . 1 . . . . A 24 THR HG22 . 30532 1 214 . 1 . 1 24 24 THR HG23 H 1 0.4090 0.0000 . 1 . . . . A 24 THR HG23 . 30532 1 215 . 1 . 1 24 24 THR C C 13 171.9630 0.0000 . 1 . . . . A 24 THR C . 30532 1 216 . 1 . 1 24 24 THR CA C 13 60.5630 0.0000 . 1 . . . . A 24 THR CA . 30532 1 217 . 1 . 1 24 24 THR CB C 13 69.5260 0.0000 . 1 . . . . A 24 THR CB . 30532 1 218 . 1 . 1 24 24 THR CG2 C 13 19.0640 0.0000 . 1 . . . . A 24 THR CG2 . 30532 1 219 . 1 . 1 24 24 THR N N 15 116.1880 0.0000 . 1 . . . . A 24 THR N . 30532 1 220 . 1 . 1 25 25 THR H H 1 7.9960 0.0000 . 1 . . . . A 25 THR H . 30532 1 221 . 1 . 1 25 25 THR HA H 1 5.8270 0.0000 . 1 . . . . A 25 THR HA . 30532 1 222 . 1 . 1 25 25 THR HB H 1 4.2890 0.0000 . 1 . . . . A 25 THR HB . 30532 1 223 . 1 . 1 25 25 THR HG21 H 1 1.1220 0.0000 . 1 . . . . A 25 THR HG21 . 30532 1 224 . 1 . 1 25 25 THR HG22 H 1 1.1220 0.0000 . 1 . . . . A 25 THR HG22 . 30532 1 225 . 1 . 1 25 25 THR HG23 H 1 1.1220 0.0000 . 1 . . . . A 25 THR HG23 . 30532 1 226 . 1 . 1 25 25 THR C C 13 174.1110 0.0000 . 1 . . . . A 25 THR C . 30532 1 227 . 1 . 1 25 25 THR CA C 13 59.8720 0.0000 . 1 . . . . A 25 THR CA . 30532 1 228 . 1 . 1 25 25 THR CB C 13 73.4870 0.0000 . 1 . . . . A 25 THR CB . 30532 1 229 . 1 . 1 25 25 THR CG2 C 13 21.4930 0.0000 . 1 . . . . A 25 THR CG2 . 30532 1 230 . 1 . 1 25 25 THR N N 15 111.8750 0.0000 . 1 . . . . A 25 THR N . 30532 1 231 . 1 . 1 26 26 THR H H 1 9.0530 0.0000 . 1 . . . . A 26 THR H . 30532 1 232 . 1 . 1 26 26 THR HA H 1 4.6370 0.0000 . 1 . . . . A 26 THR HA . 30532 1 233 . 1 . 1 26 26 THR HB H 1 3.7960 0.0000 . 1 . . . . A 26 THR HB . 30532 1 234 . 1 . 1 26 26 THR HG21 H 1 0.4350 0.0000 . 1 . . . . A 26 THR HG21 . 30532 1 235 . 1 . 1 26 26 THR HG22 H 1 0.4350 0.0000 . 1 . . . . A 26 THR HG22 . 30532 1 236 . 1 . 1 26 26 THR HG23 H 1 0.4350 0.0000 . 1 . . . . A 26 THR HG23 . 30532 1 237 . 1 . 1 26 26 THR C C 13 170.9840 0.0000 . 1 . . . . A 26 THR C . 30532 1 238 . 1 . 1 26 26 THR CA C 13 62.3170 0.0000 . 1 . . . . A 26 THR CA . 30532 1 239 . 1 . 1 26 26 THR CB C 13 69.9960 0.0000 . 1 . . . . A 26 THR CB . 30532 1 240 . 1 . 1 26 26 THR CG2 C 13 18.9840 0.0000 . 1 . . . . A 26 THR CG2 . 30532 1 241 . 1 . 1 26 26 THR N N 15 114.9860 0.0000 . 1 . . . . A 26 THR N . 30532 1 242 . 1 . 1 27 27 GLU H H 1 7.9670 0.0000 . 1 . . . . A 27 GLU H . 30532 1 243 . 1 . 1 27 27 GLU HA H 1 5.4230 0.0000 . 1 . . . . A 27 GLU HA . 30532 1 244 . 1 . 1 27 27 GLU HB2 H 1 2.0690 0.0000 . 1 . . . . A 27 GLU HB2 . 30532 1 245 . 1 . 1 27 27 GLU HB3 H 1 1.8530 0.0000 . 1 . . . . A 27 GLU HB3 . 30532 1 246 . 1 . 1 27 27 GLU HG2 H 1 2.0640 0.0000 . 2 . . . . A 27 GLU HG2 . 30532 1 247 . 1 . 1 27 27 GLU HG3 H 1 2.0640 0.0000 . 2 . . . . A 27 GLU HG3 . 30532 1 248 . 1 . 1 27 27 GLU C C 13 176.2500 0.0000 . 1 . . . . A 27 GLU C . 30532 1 249 . 1 . 1 27 27 GLU CA C 13 54.7770 0.0000 . 1 . . . . A 27 GLU CA . 30532 1 250 . 1 . 1 27 27 GLU CB C 13 31.0150 0.0000 . 1 . . . . A 27 GLU CB . 30532 1 251 . 1 . 1 27 27 GLU CG C 13 36.7460 0.0000 . 1 . . . . A 27 GLU CG . 30532 1 252 . 1 . 1 27 27 GLU N N 15 124.7830 0.0000 . 1 . . . . A 27 GLU N . 30532 1 253 . 1 . 1 28 28 ALA H H 1 9.3690 0.0000 . 1 . . . . A 28 ALA H . 30532 1 254 . 1 . 1 28 28 ALA HA H 1 4.8750 0.0000 . 1 . . . . A 28 ALA HA . 30532 1 255 . 1 . 1 28 28 ALA HB1 H 1 1.2630 0.0000 . 1 . . . . A 28 ALA HB1 . 30532 1 256 . 1 . 1 28 28 ALA HB2 H 1 1.2630 0.0000 . 1 . . . . A 28 ALA HB2 . 30532 1 257 . 1 . 1 28 28 ALA HB3 H 1 1.2630 0.0000 . 1 . . . . A 28 ALA HB3 . 30532 1 258 . 1 . 1 28 28 ALA C C 13 177.3590 0.0000 . 1 . . . . A 28 ALA C . 30532 1 259 . 1 . 1 28 28 ALA CA C 13 51.0070 0.0000 . 1 . . . . A 28 ALA CA . 30532 1 260 . 1 . 1 28 28 ALA CB C 13 23.5230 0.0000 . 1 . . . . A 28 ALA CB . 30532 1 261 . 1 . 1 28 28 ALA N N 15 125.6980 0.0000 . 1 . . . . A 28 ALA N . 30532 1 262 . 1 . 1 29 29 VAL H H 1 8.4670 0.0000 . 1 . . . . A 29 VAL H . 30532 1 263 . 1 . 1 29 29 VAL HA H 1 4.1180 0.0000 . 1 . . . . A 29 VAL HA . 30532 1 264 . 1 . 1 29 29 VAL HB H 1 2.1450 0.0000 . 1 . . . . A 29 VAL HB . 30532 1 265 . 1 . 1 29 29 VAL C C 13 174.6840 0.0000 . 1 . . . . A 29 VAL C . 30532 1 266 . 1 . 1 29 29 VAL CA C 13 63.6460 0.0000 . 1 . . . . A 29 VAL CA . 30532 1 267 . 1 . 1 29 29 VAL CB C 13 32.0120 0.0000 . 1 . . . . A 29 VAL CB . 30532 1 268 . 1 . 1 29 29 VAL CG1 C 13 21.0190 0.0000 . 1 . . . . A 29 VAL CG1 . 30532 1 269 . 1 . 1 29 29 VAL CG2 C 13 21.0190 0.0000 . 1 . . . . A 29 VAL CG2 . 30532 1 270 . 1 . 1 29 29 VAL N N 15 114.4620 0.0000 . 1 . . . . A 29 VAL N . 30532 1 271 . 1 . 1 30 30 ASP H H 1 7.2400 0.0000 . 1 . . . . A 30 ASP H . 30532 1 272 . 1 . 1 30 30 ASP HA H 1 4.6600 0.0000 . 1 . . . . A 30 ASP HA . 30532 1 273 . 1 . 1 30 30 ASP HB2 H 1 3.0140 0.0000 . 2 . . . . A 30 ASP HB2 . 30532 1 274 . 1 . 1 30 30 ASP HB3 H 1 3.0140 0.0000 . 2 . . . . A 30 ASP HB3 . 30532 1 275 . 1 . 1 30 30 ASP C C 13 174.1940 0.0000 . 1 . . . . A 30 ASP C . 30532 1 276 . 1 . 1 30 30 ASP CA C 13 52.5790 0.0000 . 1 . . . . A 30 ASP CA . 30532 1 277 . 1 . 1 30 30 ASP CB C 13 42.3930 0.0000 . 1 . . . . A 30 ASP CB . 30532 1 278 . 1 . 1 30 30 ASP N N 15 113.5370 0.0000 . 1 . . . . A 30 ASP N . 30532 1 279 . 1 . 1 31 31 ALA H H 1 8.6730 0.0000 . 1 . . . . A 31 ALA H . 30532 1 280 . 1 . 1 31 31 ALA HA H 1 3.2070 0.0000 . 1 . . . . A 31 ALA HA . 30532 1 281 . 1 . 1 31 31 ALA HB1 H 1 1.1880 0.0000 . 1 . . . . A 31 ALA HB1 . 30532 1 282 . 1 . 1 31 31 ALA HB2 H 1 1.1880 0.0000 . 1 . . . . A 31 ALA HB2 . 30532 1 283 . 1 . 1 31 31 ALA HB3 H 1 1.1880 0.0000 . 1 . . . . A 31 ALA HB3 . 30532 1 284 . 1 . 1 31 31 ALA C C 13 178.9320 0.0000 . 1 . . . . A 31 ALA C . 30532 1 285 . 1 . 1 31 31 ALA CA C 13 54.8030 0.0000 . 1 . . . . A 31 ALA CA . 30532 1 286 . 1 . 1 31 31 ALA CB C 13 17.3570 0.0000 . 1 . . . . A 31 ALA CB . 30532 1 287 . 1 . 1 31 31 ALA N N 15 121.8850 0.0000 . 1 . . . . A 31 ALA N . 30532 1 288 . 1 . 1 32 32 ALA H H 1 8.0980 0.0000 . 1 . . . . A 32 ALA H . 30532 1 289 . 1 . 1 32 32 ALA HA H 1 3.9330 0.0000 . 1 . . . . A 32 ALA HA . 30532 1 290 . 1 . 1 32 32 ALA HB1 H 1 1.2580 0.0000 . 1 . . . . A 32 ALA HB1 . 30532 1 291 . 1 . 1 32 32 ALA HB2 H 1 1.2580 0.0000 . 1 . . . . A 32 ALA HB2 . 30532 1 292 . 1 . 1 32 32 ALA HB3 H 1 1.2580 0.0000 . 1 . . . . A 32 ALA HB3 . 30532 1 293 . 1 . 1 32 32 ALA C C 13 180.9010 0.0000 . 1 . . . . A 32 ALA C . 30532 1 294 . 1 . 1 32 32 ALA CA C 13 54.8870 0.0000 . 1 . . . . A 32 ALA CA . 30532 1 295 . 1 . 1 32 32 ALA CB C 13 17.8300 0.0000 . 1 . . . . A 32 ALA CB . 30532 1 296 . 1 . 1 32 32 ALA N N 15 120.5790 0.0000 . 1 . . . . A 32 ALA N . 30532 1 297 . 1 . 1 33 33 THR H H 1 8.2390 0.0000 . 1 . . . . A 33 THR H . 30532 1 298 . 1 . 1 33 33 THR HA H 1 3.6650 0.0000 . 1 . . . . A 33 THR HA . 30532 1 299 . 1 . 1 33 33 THR HB H 1 3.9890 0.0000 . 1 . . . . A 33 THR HB . 30532 1 300 . 1 . 1 33 33 THR HG21 H 1 1.1730 0.0000 . 1 . . . . A 33 THR HG21 . 30532 1 301 . 1 . 1 33 33 THR HG22 H 1 1.1730 0.0000 . 1 . . . . A 33 THR HG22 . 30532 1 302 . 1 . 1 33 33 THR HG23 H 1 1.1730 0.0000 . 1 . . . . A 33 THR HG23 . 30532 1 303 . 1 . 1 33 33 THR C C 13 176.0560 0.0000 . 1 . . . . A 33 THR C . 30532 1 304 . 1 . 1 33 33 THR CA C 13 66.9260 0.0000 . 1 . . . . A 33 THR CA . 30532 1 305 . 1 . 1 33 33 THR CB C 13 67.9200 0.0000 . 1 . . . . A 33 THR CB . 30532 1 306 . 1 . 1 33 33 THR CG2 C 13 21.2440 0.0000 . 1 . . . . A 33 THR CG2 . 30532 1 307 . 1 . 1 33 33 THR N N 15 116.3880 0.0000 . 1 . . . . A 33 THR N . 30532 1 308 . 1 . 1 34 34 ALA H H 1 7.2130 0.0000 . 1 . . . . A 34 ALA H . 30532 1 309 . 1 . 1 34 34 ALA HA H 1 3.0350 0.0000 . 1 . . . . A 34 ALA HA . 30532 1 310 . 1 . 1 34 34 ALA HB1 H 1 0.3780 0.0000 . 1 . . . . A 34 ALA HB1 . 30532 1 311 . 1 . 1 34 34 ALA HB2 H 1 0.3780 0.0000 . 1 . . . . A 34 ALA HB2 . 30532 1 312 . 1 . 1 34 34 ALA HB3 H 1 0.3780 0.0000 . 1 . . . . A 34 ALA HB3 . 30532 1 313 . 1 . 1 34 34 ALA C C 13 177.1490 0.0000 . 1 . . . . A 34 ALA C . 30532 1 314 . 1 . 1 34 34 ALA CA C 13 54.8830 0.0000 . 1 . . . . A 34 ALA CA . 30532 1 315 . 1 . 1 34 34 ALA CB C 13 17.3290 0.0000 . 1 . . . . A 34 ALA CB . 30532 1 316 . 1 . 1 34 34 ALA N N 15 123.8860 0.0000 . 1 . . . . A 34 ALA N . 30532 1 317 . 1 . 1 35 35 GLU H H 1 8.3950 0.0000 . 1 . . . . A 35 GLU H . 30532 1 318 . 1 . 1 35 35 GLU HA H 1 2.6460 0.0000 . 1 . . . . A 35 GLU HA . 30532 1 319 . 1 . 1 35 35 GLU HB2 H 1 1.9390 0.0000 . 1 . . . . A 35 GLU HB2 . 30532 1 320 . 1 . 1 35 35 GLU HB3 H 1 1.8010 0.0000 . 1 . . . . A 35 GLU HB3 . 30532 1 321 . 1 . 1 35 35 GLU HG2 H 1 1.5920 0.0000 . 2 . . . . A 35 GLU HG2 . 30532 1 322 . 1 . 1 35 35 GLU HG3 H 1 1.5920 0.0000 . 2 . . . . A 35 GLU HG3 . 30532 1 323 . 1 . 1 35 35 GLU C C 13 177.4090 0.0000 . 1 . . . . A 35 GLU C . 30532 1 324 . 1 . 1 35 35 GLU CA C 13 59.7080 0.0000 . 1 . . . . A 35 GLU CA . 30532 1 325 . 1 . 1 35 35 GLU CB C 13 29.2090 0.0000 . 1 . . . . A 35 GLU CB . 30532 1 326 . 1 . 1 35 35 GLU CG C 13 36.1370 0.0000 . 1 . . . . A 35 GLU CG . 30532 1 327 . 1 . 1 35 35 GLU N N 15 116.8810 0.0000 . 1 . . . . A 35 GLU N . 30532 1 328 . 1 . 1 36 36 LYS H H 1 6.9140 0.0000 . 1 . . . . A 36 LYS H . 30532 1 329 . 1 . 1 36 36 LYS HA H 1 3.6990 0.0000 . 1 . . . . A 36 LYS HA . 30532 1 330 . 1 . 1 36 36 LYS HB2 H 1 1.8040 0.0000 . 2 . . . . A 36 LYS HB2 . 30532 1 331 . 1 . 1 36 36 LYS HB3 H 1 1.8040 0.0000 . 2 . . . . A 36 LYS HB3 . 30532 1 332 . 1 . 1 36 36 LYS HG2 H 1 1.2950 0.0000 . 2 . . . . A 36 LYS HG2 . 30532 1 333 . 1 . 1 36 36 LYS HG3 H 1 1.2950 0.0000 . 2 . . . . A 36 LYS HG3 . 30532 1 334 . 1 . 1 36 36 LYS HD2 H 1 1.5230 0.0000 . 1 . . . . A 36 LYS HD2 . 30532 1 335 . 1 . 1 36 36 LYS HD3 H 1 1.4910 0.0000 . 1 . . . . A 36 LYS HD3 . 30532 1 336 . 1 . 1 36 36 LYS HE2 H 1 2.8190 0.0000 . 2 . . . . A 36 LYS HE2 . 30532 1 337 . 1 . 1 36 36 LYS HE3 H 1 2.8190 0.0000 . 2 . . . . A 36 LYS HE3 . 30532 1 338 . 1 . 1 36 36 LYS C C 13 179.9540 0.0000 . 1 . . . . A 36 LYS C . 30532 1 339 . 1 . 1 36 36 LYS CA C 13 59.7680 0.0000 . 1 . . . . A 36 LYS CA . 30532 1 340 . 1 . 1 36 36 LYS CB C 13 32.2590 0.0000 . 1 . . . . A 36 LYS CB . 30532 1 341 . 1 . 1 36 36 LYS CG C 13 25.2840 0.0000 . 1 . . . . A 36 LYS CG . 30532 1 342 . 1 . 1 36 36 LYS CD C 13 29.4990 0.0000 . 1 . . . . A 36 LYS CD . 30532 1 343 . 1 . 1 36 36 LYS CE C 13 42.1280 0.0000 . 1 . . . . A 36 LYS CE . 30532 1 344 . 1 . 1 36 36 LYS N N 15 116.7660 0.0000 . 1 . . . . A 36 LYS N . 30532 1 345 . 1 . 1 37 37 VAL H H 1 7.3540 0.0000 . 1 . . . . A 37 VAL H . 30532 1 346 . 1 . 1 37 37 VAL HA H 1 3.5650 0.0000 . 1 . . . . A 37 VAL HA . 30532 1 347 . 1 . 1 37 37 VAL HB H 1 1.6880 0.0000 . 1 . . . . A 37 VAL HB . 30532 1 348 . 1 . 1 37 37 VAL HG11 H 1 0.7630 0.0000 . 2 . . . . A 37 VAL HG11 . 30532 1 349 . 1 . 1 37 37 VAL HG12 H 1 0.7630 0.0000 . 2 . . . . A 37 VAL HG12 . 30532 1 350 . 1 . 1 37 37 VAL HG13 H 1 0.7630 0.0000 . 2 . . . . A 37 VAL HG13 . 30532 1 351 . 1 . 1 37 37 VAL HG21 H 1 0.7130 0.0000 . 2 . . . . A 37 VAL HG21 . 30532 1 352 . 1 . 1 37 37 VAL HG22 H 1 0.7130 0.0000 . 2 . . . . A 37 VAL HG22 . 30532 1 353 . 1 . 1 37 37 VAL HG23 H 1 0.7130 0.0000 . 2 . . . . A 37 VAL HG23 . 30532 1 354 . 1 . 1 37 37 VAL C C 13 179.9070 0.0000 . 1 . . . . A 37 VAL C . 30532 1 355 . 1 . 1 37 37 VAL CA C 13 66.2420 0.0000 . 1 . . . . A 37 VAL CA . 30532 1 356 . 1 . 1 37 37 VAL CB C 13 31.6220 0.0000 . 1 . . . . A 37 VAL CB . 30532 1 357 . 1 . 1 37 37 VAL CG1 C 13 21.9490 0.0000 . 1 . . . . A 37 VAL CG1 . 30532 1 358 . 1 . 1 37 37 VAL CG2 C 13 20.5020 0.0000 . 1 . . . . A 37 VAL CG2 . 30532 1 359 . 1 . 1 37 37 VAL N N 15 121.1350 0.0000 . 1 . . . . A 37 VAL N . 30532 1 360 . 1 . 1 38 38 PHE H H 1 8.4700 0.0000 . 1 . . . . A 38 PHE H . 30532 1 361 . 1 . 1 38 38 PHE HA H 1 4.7710 0.0000 . 1 . . . . A 38 PHE HA . 30532 1 362 . 1 . 1 38 38 PHE HB2 H 1 3.3210 0.0000 . 1 . . . . A 38 PHE HB2 . 30532 1 363 . 1 . 1 38 38 PHE HB3 H 1 2.7410 0.0000 . 1 . . . . A 38 PHE HB3 . 30532 1 364 . 1 . 1 38 38 PHE HD1 H 1 7.4290 0.0000 . 3 . . . . A 38 PHE HD1 . 30532 1 365 . 1 . 1 38 38 PHE HD2 H 1 7.4290 0.0000 . 3 . . . . A 38 PHE HD2 . 30532 1 366 . 1 . 1 38 38 PHE HE1 H 1 7.4350 0.0000 . 3 . . . . A 38 PHE HE1 . 30532 1 367 . 1 . 1 38 38 PHE HE2 H 1 7.4350 0.0000 . 3 . . . . A 38 PHE HE2 . 30532 1 368 . 1 . 1 38 38 PHE HZ H 1 6.8690 0.0000 . 1 . . . . A 38 PHE HZ . 30532 1 369 . 1 . 1 38 38 PHE C C 13 178.4970 0.0000 . 1 . . . . A 38 PHE C . 30532 1 370 . 1 . 1 38 38 PHE CA C 13 57.2240 0.0000 . 1 . . . . A 38 PHE CA . 30532 1 371 . 1 . 1 38 38 PHE CB C 13 37.5040 0.0000 . 1 . . . . A 38 PHE CB . 30532 1 372 . 1 . 1 38 38 PHE CD1 C 13 123.7900 0.0000 . 1 . . . . A 38 PHE CD1 . 30532 1 373 . 1 . 1 38 38 PHE CE1 C 13 129.5580 0.0000 . 1 . . . . A 38 PHE CE1 . 30532 1 374 . 1 . 1 38 38 PHE CZ C 13 129.9600 0.0000 . 1 . . . . A 38 PHE CZ . 30532 1 375 . 1 . 1 38 38 PHE N N 15 120.7350 0.0000 . 1 . . . . A 38 PHE N . 30532 1 376 . 1 . 1 39 39 LYS H H 1 9.1460 0.0000 . 1 . . . . A 39 LYS H . 30532 1 377 . 1 . 1 39 39 LYS HA H 1 4.1320 0.0000 . 1 . . . . A 39 LYS HA . 30532 1 378 . 1 . 1 39 39 LYS HB2 H 1 1.6930 0.0000 . 1 . . . . A 39 LYS HB2 . 30532 1 379 . 1 . 1 39 39 LYS HB3 H 1 1.5390 0.0000 . 1 . . . . A 39 LYS HB3 . 30532 1 380 . 1 . 1 39 39 LYS HG2 H 1 0.8660 0.0000 . 1 . . . . A 39 LYS HG2 . 30532 1 381 . 1 . 1 39 39 LYS HG3 H 1 0.5630 0.0000 . 1 . . . . A 39 LYS HG3 . 30532 1 382 . 1 . 1 39 39 LYS HD2 H 1 1.0490 0.0000 . 2 . . . . A 39 LYS HD2 . 30532 1 383 . 1 . 1 39 39 LYS HD3 H 1 1.0490 0.0000 . 2 . . . . A 39 LYS HD3 . 30532 1 384 . 1 . 1 39 39 LYS HE2 H 1 1.8090 0.0000 . 1 . . . . A 39 LYS HE2 . 30532 1 385 . 1 . 1 39 39 LYS HE3 H 1 1.5770 0.0000 . 1 . . . . A 39 LYS HE3 . 30532 1 386 . 1 . 1 39 39 LYS C C 13 179.5310 0.0000 . 1 . . . . A 39 LYS C . 30532 1 387 . 1 . 1 39 39 LYS CA C 13 59.7730 0.0000 . 1 . . . . A 39 LYS CA . 30532 1 388 . 1 . 1 39 39 LYS CB C 13 31.5860 0.0000 . 1 . . . . A 39 LYS CB . 30532 1 389 . 1 . 1 39 39 LYS CG C 13 26.2080 0.0000 . 1 . . . . A 39 LYS CG . 30532 1 390 . 1 . 1 39 39 LYS CD C 13 29.1100 0.0000 . 1 . . . . A 39 LYS CD . 30532 1 391 . 1 . 1 39 39 LYS CE C 13 41.3550 0.0000 . 1 . . . . A 39 LYS CE . 30532 1 392 . 1 . 1 39 39 LYS N N 15 123.1100 0.0000 . 1 . . . . A 39 LYS N . 30532 1 393 . 1 . 1 40 40 GLN H H 1 7.6290 0.0000 . 1 . . . . A 40 GLN H . 30532 1 394 . 1 . 1 40 40 GLN HA H 1 4.0200 0.0000 . 1 . . . . A 40 GLN HA . 30532 1 395 . 1 . 1 40 40 GLN HB2 H 1 2.2270 0.0000 . 2 . . . . A 40 GLN HB2 . 30532 1 396 . 1 . 1 40 40 GLN HB3 H 1 2.2270 0.0000 . 2 . . . . A 40 GLN HB3 . 30532 1 397 . 1 . 1 40 40 GLN HG2 H 1 2.3670 0.0000 . 2 . . . . A 40 GLN HG2 . 30532 1 398 . 1 . 1 40 40 GLN HG3 H 1 2.3670 0.0000 . 2 . . . . A 40 GLN HG3 . 30532 1 399 . 1 . 1 40 40 GLN HE21 H 1 7.9470 0.0000 . 1 . . . . A 40 GLN HE21 . 30532 1 400 . 1 . 1 40 40 GLN HE22 H 1 6.8930 0.0000 . 1 . . . . A 40 GLN HE22 . 30532 1 401 . 1 . 1 40 40 GLN C C 13 177.1960 0.0000 . 1 . . . . A 40 GLN C . 30532 1 402 . 1 . 1 40 40 GLN CA C 13 58.8400 0.0000 . 1 . . . . A 40 GLN CA . 30532 1 403 . 1 . 1 40 40 GLN CB C 13 28.0740 0.0000 . 1 . . . . A 40 GLN CB . 30532 1 404 . 1 . 1 40 40 GLN CG C 13 33.5640 0.0000 . 1 . . . . A 40 GLN CG . 30532 1 405 . 1 . 1 40 40 GLN N N 15 120.7920 0.0000 . 1 . . . . A 40 GLN N . 30532 1 406 . 1 . 1 40 40 GLN NE2 N 15 115.2160 0.0000 . 1 . . . . A 40 GLN NE2 . 30532 1 407 . 1 . 1 41 41 TYR H H 1 8.2500 0.0000 . 1 . . . . A 41 TYR H . 30532 1 408 . 1 . 1 41 41 TYR HA H 1 4.2260 0.0000 . 1 . . . . A 41 TYR HA . 30532 1 409 . 1 . 1 41 41 TYR HB2 H 1 3.4220 0.0000 . 1 . . . . A 41 TYR HB2 . 30532 1 410 . 1 . 1 41 41 TYR HB3 H 1 3.2500 0.0000 . 1 . . . . A 41 TYR HB3 . 30532 1 411 . 1 . 1 41 41 TYR HD1 H 1 6.9700 0.0000 . 3 . . . . A 41 TYR HD1 . 30532 1 412 . 1 . 1 41 41 TYR HD2 H 1 6.9700 0.0000 . 3 . . . . A 41 TYR HD2 . 30532 1 413 . 1 . 1 41 41 TYR HE1 H 1 6.7300 0.0000 . 3 . . . . A 41 TYR HE1 . 30532 1 414 . 1 . 1 41 41 TYR HE2 H 1 6.7300 0.0000 . 3 . . . . A 41 TYR HE2 . 30532 1 415 . 1 . 1 41 41 TYR C C 13 178.9590 0.0000 . 1 . . . . A 41 TYR C . 30532 1 416 . 1 . 1 41 41 TYR CA C 13 61.8560 0.0000 . 1 . . . . A 41 TYR CA . 30532 1 417 . 1 . 1 41 41 TYR CB C 13 38.2640 0.0000 . 1 . . . . A 41 TYR CB . 30532 1 418 . 1 . 1 41 41 TYR CD1 C 13 127.8890 0.0000 . 1 . . . . A 41 TYR CD1 . 30532 1 419 . 1 . 1 41 41 TYR CE1 C 13 116.2800 0.0000 . 1 . . . . A 41 TYR CE1 . 30532 1 420 . 1 . 1 41 41 TYR N N 15 121.3040 0.0000 . 1 . . . . A 41 TYR N . 30532 1 421 . 1 . 1 42 42 ALA H H 1 9.0880 0.0000 . 1 . . . . A 42 ALA H . 30532 1 422 . 1 . 1 42 42 ALA HA H 1 3.9040 0.0000 . 1 . . . . A 42 ALA HA . 30532 1 423 . 1 . 1 42 42 ALA HB1 H 1 1.7980 0.0000 . 1 . . . . A 42 ALA HB1 . 30532 1 424 . 1 . 1 42 42 ALA HB2 H 1 1.7980 0.0000 . 1 . . . . A 42 ALA HB2 . 30532 1 425 . 1 . 1 42 42 ALA HB3 H 1 1.7980 0.0000 . 1 . . . . A 42 ALA HB3 . 30532 1 426 . 1 . 1 42 42 ALA C C 13 179.1920 0.0000 . 1 . . . . A 42 ALA C . 30532 1 427 . 1 . 1 42 42 ALA CA C 13 55.8050 0.0000 . 1 . . . . A 42 ALA CA . 30532 1 428 . 1 . 1 42 42 ALA CB C 13 18.4920 0.0000 . 1 . . . . A 42 ALA CB . 30532 1 429 . 1 . 1 42 42 ALA N N 15 122.7880 0.0000 . 1 . . . . A 42 ALA N . 30532 1 430 . 1 . 1 43 43 ASN H H 1 8.2530 0.0000 . 1 . . . . A 43 ASN H . 30532 1 431 . 1 . 1 43 43 ASN HA H 1 4.4970 0.0000 . 1 . . . . A 43 ASN HA . 30532 1 432 . 1 . 1 43 43 ASN HB2 H 1 2.9060 0.0000 . 2 . . . . A 43 ASN HB2 . 30532 1 433 . 1 . 1 43 43 ASN HB3 H 1 2.9060 0.0000 . 2 . . . . A 43 ASN HB3 . 30532 1 434 . 1 . 1 43 43 ASN HD21 H 1 7.5390 0.0000 . 1 . . . . A 43 ASN HD21 . 30532 1 435 . 1 . 1 43 43 ASN HD22 H 1 6.8880 0.0000 . 1 . . . . A 43 ASN HD22 . 30532 1 436 . 1 . 1 43 43 ASN C C 13 179.0500 0.0000 . 1 . . . . A 43 ASN C . 30532 1 437 . 1 . 1 43 43 ASN CA C 13 56.6870 0.0000 . 1 . . . . A 43 ASN CA . 30532 1 438 . 1 . 1 43 43 ASN CB C 13 38.7840 0.0000 . 1 . . . . A 43 ASN CB . 30532 1 439 . 1 . 1 43 43 ASN N N 15 118.1770 0.0000 . 1 . . . . A 43 ASN N . 30532 1 440 . 1 . 1 43 43 ASN ND2 N 15 111.6720 0.0000 . 1 . . . . A 43 ASN ND2 . 30532 1 441 . 1 . 1 44 44 ASP H H 1 8.8380 0.0000 . 1 . . . . A 44 ASP H . 30532 1 442 . 1 . 1 44 44 ASP HA H 1 4.3270 0.0000 . 1 . . . . A 44 ASP HA . 30532 1 443 . 1 . 1 44 44 ASP HB2 H 1 2.6100 0.0000 . 1 . . . . A 44 ASP HB2 . 30532 1 444 . 1 . 1 44 44 ASP HB3 H 1 2.5270 0.0000 . 1 . . . . A 44 ASP HB3 . 30532 1 445 . 1 . 1 44 44 ASP C C 13 177.0940 0.0000 . 1 . . . . A 44 ASP C . 30532 1 446 . 1 . 1 44 44 ASP CA C 13 56.9590 0.0000 . 1 . . . . A 44 ASP CA . 30532 1 447 . 1 . 1 44 44 ASP CB C 13 40.1040 0.0000 . 1 . . . . A 44 ASP CB . 30532 1 448 . 1 . 1 44 44 ASP N N 15 120.9790 0.0000 . 1 . . . . A 44 ASP N . 30532 1 449 . 1 . 1 45 45 ASN H H 1 7.3830 0.0000 . 1 . . . . A 45 ASN H . 30532 1 450 . 1 . 1 45 45 ASN HA H 1 4.6290 0.0000 . 1 . . . . A 45 ASN HA . 30532 1 451 . 1 . 1 45 45 ASN HB2 H 1 2.5830 0.0000 . 1 . . . . A 45 ASN HB2 . 30532 1 452 . 1 . 1 45 45 ASN HB3 H 1 1.9850 0.0000 . 1 . . . . A 45 ASN HB3 . 30532 1 453 . 1 . 1 45 45 ASN HD21 H 1 6.5290 0.0000 . 1 . . . . A 45 ASN HD21 . 30532 1 454 . 1 . 1 45 45 ASN HD22 H 1 6.4730 0.0000 . 1 . . . . A 45 ASN HD22 . 30532 1 455 . 1 . 1 45 45 ASN C C 13 173.8780 0.0000 . 1 . . . . A 45 ASN C . 30532 1 456 . 1 . 1 45 45 ASN CA C 13 53.6780 0.0000 . 1 . . . . A 45 ASN CA . 30532 1 457 . 1 . 1 45 45 ASN CB C 13 39.8130 0.0000 . 1 . . . . A 45 ASN CB . 30532 1 458 . 1 . 1 45 45 ASN N N 15 114.9230 0.0000 . 1 . . . . A 45 ASN N . 30532 1 459 . 1 . 1 45 45 ASN ND2 N 15 115.2340 0.0000 . 1 . . . . A 45 ASN ND2 . 30532 1 460 . 1 . 1 46 46 GLY H H 1 7.6700 0.0000 . 1 . . . . A 46 GLY H . 30532 1 461 . 1 . 1 46 46 GLY HA2 H 1 3.8860 0.0000 . 2 . . . . A 46 GLY HA2 . 30532 1 462 . 1 . 1 46 46 GLY HA3 H 1 3.8860 0.0000 . 2 . . . . A 46 GLY HA3 . 30532 1 463 . 1 . 1 46 46 GLY C C 13 174.5250 0.0000 . 1 . . . . A 46 GLY C . 30532 1 464 . 1 . 1 46 46 GLY CA C 13 47.2020 0.0000 . 1 . . . . A 46 GLY CA . 30532 1 465 . 1 . 1 46 46 GLY N N 15 108.8130 0.0000 . 1 . . . . A 46 GLY N . 30532 1 466 . 1 . 1 47 47 LEU H H 1 8.1850 0.0000 . 1 . . . . A 47 LEU H . 30532 1 467 . 1 . 1 47 47 LEU HA H 1 4.5890 0.0000 . 1 . . . . A 47 LEU HA . 30532 1 468 . 1 . 1 47 47 LEU HB2 H 1 1.5850 0.0000 . 1 . . . . A 47 LEU HB2 . 30532 1 469 . 1 . 1 47 47 LEU HB3 H 1 1.0910 0.0000 . 1 . . . . A 47 LEU HB3 . 30532 1 470 . 1 . 1 47 47 LEU HG H 1 1.4210 0.0000 . 1 . . . . A 47 LEU HG . 30532 1 471 . 1 . 1 47 47 LEU HD11 H 1 0.7490 0.0000 . 2 . . . . A 47 LEU HD11 . 30532 1 472 . 1 . 1 47 47 LEU HD12 H 1 0.7490 0.0000 . 2 . . . . A 47 LEU HD12 . 30532 1 473 . 1 . 1 47 47 LEU HD13 H 1 0.7490 0.0000 . 2 . . . . A 47 LEU HD13 . 30532 1 474 . 1 . 1 47 47 LEU HD21 H 1 0.7870 0.0000 . 2 . . . . A 47 LEU HD21 . 30532 1 475 . 1 . 1 47 47 LEU HD22 H 1 0.7870 0.0000 . 2 . . . . A 47 LEU HD22 . 30532 1 476 . 1 . 1 47 47 LEU HD23 H 1 0.7870 0.0000 . 2 . . . . A 47 LEU HD23 . 30532 1 477 . 1 . 1 47 47 LEU C C 13 176.2990 0.0000 . 1 . . . . A 47 LEU C . 30532 1 478 . 1 . 1 47 47 LEU CA C 13 53.9010 0.0000 . 1 . . . . A 47 LEU CA . 30532 1 479 . 1 . 1 47 47 LEU CB C 13 43.7760 0.0000 . 1 . . . . A 47 LEU CB . 30532 1 480 . 1 . 1 47 47 LEU CG C 13 26.4150 0.0000 . 1 . . . . A 47 LEU CG . 30532 1 481 . 1 . 1 47 47 LEU CD1 C 13 23.6300 0.0000 . 1 . . . . A 47 LEU CD1 . 30532 1 482 . 1 . 1 47 47 LEU CD2 C 13 26.1870 0.0000 . 1 . . . . A 47 LEU CD2 . 30532 1 483 . 1 . 1 47 47 LEU N N 15 119.5440 0.0000 . 1 . . . . A 47 LEU N . 30532 1 484 . 1 . 1 48 48 ASP H H 1 9.0580 0.0000 . 1 . . . . A 48 ASP H . 30532 1 485 . 1 . 1 48 48 ASP HA H 1 4.8120 0.0000 . 1 . . . . A 48 ASP HA . 30532 1 486 . 1 . 1 48 48 ASP HB2 H 1 2.6160 0.0000 . 1 . . . . A 48 ASP HB2 . 30532 1 487 . 1 . 1 48 48 ASP HB3 H 1 2.3210 0.0000 . 1 . . . . A 48 ASP HB3 . 30532 1 488 . 1 . 1 48 48 ASP C C 13 174.2490 0.0000 . 1 . . . . A 48 ASP C . 30532 1 489 . 1 . 1 48 48 ASP CA C 13 53.6000 0.0000 . 1 . . . . A 48 ASP CA . 30532 1 490 . 1 . 1 48 48 ASP CB C 13 43.1770 0.0000 . 1 . . . . A 48 ASP CB . 30532 1 491 . 1 . 1 48 48 ASP N N 15 123.3920 0.0000 . 1 . . . . A 48 ASP N . 30532 1 492 . 1 . 1 49 49 GLY H H 1 8.0100 0.0000 . 1 . . . . A 49 GLY H . 30532 1 493 . 1 . 1 49 49 GLY HA2 H 1 4.2750 0.0000 . 1 . . . . A 49 GLY HA2 . 30532 1 494 . 1 . 1 49 49 GLY HA3 H 1 3.7030 0.0000 . 1 . . . . A 49 GLY HA3 . 30532 1 495 . 1 . 1 49 49 GLY C C 13 171.6430 0.0000 . 1 . . . . A 49 GLY C . 30532 1 496 . 1 . 1 49 49 GLY CA C 13 45.4060 0.0000 . 1 . . . . A 49 GLY CA . 30532 1 497 . 1 . 1 49 49 GLY N N 15 108.7720 0.0000 . 1 . . . . A 49 GLY N . 30532 1 498 . 1 . 1 50 50 GLU H H 1 8.1720 0.0000 . 1 . . . . A 50 GLU H . 30532 1 499 . 1 . 1 50 50 GLU HA H 1 4.6860 0.0000 . 1 . . . . A 50 GLU HA . 30532 1 500 . 1 . 1 50 50 GLU HB2 H 1 1.9750 0.0000 . 1 . . . . A 50 GLU HB2 . 30532 1 501 . 1 . 1 50 50 GLU HB3 H 1 1.9360 0.0000 . 1 . . . . A 50 GLU HB3 . 30532 1 502 . 1 . 1 50 50 GLU HG2 H 1 2.2800 0.0000 . 1 . . . . A 50 GLU HG2 . 30532 1 503 . 1 . 1 50 50 GLU HG3 H 1 2.2250 0.0000 . 1 . . . . A 50 GLU HG3 . 30532 1 504 . 1 . 1 50 50 GLU C C 13 177.0260 0.0000 . 1 . . . . A 50 GLU C . 30532 1 505 . 1 . 1 50 50 GLU CA C 13 55.4310 0.0000 . 1 . . . . A 50 GLU CA . 30532 1 506 . 1 . 1 50 50 GLU CB C 13 31.9290 0.0000 . 1 . . . . A 50 GLU CB . 30532 1 507 . 1 . 1 50 50 GLU CG C 13 36.5670 0.0000 . 1 . . . . A 50 GLU CG . 30532 1 508 . 1 . 1 50 50 GLU N N 15 119.5820 0.0000 . 1 . . . . A 50 GLU N . 30532 1 509 . 1 . 1 51 51 TRP H H 1 9.3220 0.0000 . 1 . . . . A 51 TRP H . 30532 1 510 . 1 . 1 51 51 TRP HA H 1 5.5110 0.0000 . 1 . . . . A 51 TRP HA . 30532 1 511 . 1 . 1 51 51 TRP HB2 H 1 3.3220 0.0000 . 1 . . . . A 51 TRP HB2 . 30532 1 512 . 1 . 1 51 51 TRP HB3 H 1 3.1060 0.0000 . 1 . . . . A 51 TRP HB3 . 30532 1 513 . 1 . 1 51 51 TRP HD1 H 1 7.5700 0.0000 . 1 . . . . A 51 TRP HD1 . 30532 1 514 . 1 . 1 51 51 TRP HE1 H 1 10.4720 0.0000 . 1 . . . . A 51 TRP HE1 . 30532 1 515 . 1 . 1 51 51 TRP HE3 H 1 6.7920 0.0000 . 1 . . . . A 51 TRP HE3 . 30532 1 516 . 1 . 1 51 51 TRP HZ2 H 1 7.1600 0.0000 . 1 . . . . A 51 TRP HZ2 . 30532 1 517 . 1 . 1 51 51 TRP HZ3 H 1 6.8560 0.0000 . 1 . . . . A 51 TRP HZ3 . 30532 1 518 . 1 . 1 51 51 TRP HH2 H 1 6.5930 0.0000 . 1 . . . . A 51 TRP HH2 . 30532 1 519 . 1 . 1 51 51 TRP C C 13 177.2150 0.0000 . 1 . . . . A 51 TRP C . 30532 1 520 . 1 . 1 51 51 TRP CA C 13 57.5250 0.0000 . 1 . . . . A 51 TRP CA . 30532 1 521 . 1 . 1 51 51 TRP CB C 13 30.5840 0.0000 . 1 . . . . A 51 TRP CB . 30532 1 522 . 1 . 1 51 51 TRP CD1 C 13 116.7780 0.0000 . 1 . . . . A 51 TRP CD1 . 30532 1 523 . 1 . 1 51 51 TRP CE3 C 13 116.9790 0.0000 . 1 . . . . A 51 TRP CE3 . 30532 1 524 . 1 . 1 51 51 TRP CZ2 C 13 111.9780 0.0000 . 1 . . . . A 51 TRP CZ2 . 30532 1 525 . 1 . 1 51 51 TRP CZ3 C 13 117.7770 0.0000 . 1 . . . . A 51 TRP CZ3 . 30532 1 526 . 1 . 1 51 51 TRP CH2 C 13 115.5700 0.0000 . 1 . . . . A 51 TRP CH2 . 30532 1 527 . 1 . 1 51 51 TRP N N 15 127.8540 0.0000 . 1 . . . . A 51 TRP N . 30532 1 528 . 1 . 1 51 51 TRP NE1 N 15 130.2720 0.0000 . 1 . . . . A 51 TRP NE1 . 30532 1 529 . 1 . 1 52 52 THR H H 1 9.1520 0.0000 . 1 . . . . A 52 THR H . 30532 1 530 . 1 . 1 52 52 THR HA H 1 4.8000 0.0000 . 1 . . . . A 52 THR HA . 30532 1 531 . 1 . 1 52 52 THR HB H 1 4.2130 0.0000 . 1 . . . . A 52 THR HB . 30532 1 532 . 1 . 1 52 52 THR HG21 H 1 1.2020 0.0000 . 1 . . . . A 52 THR HG21 . 30532 1 533 . 1 . 1 52 52 THR HG22 H 1 1.2020 0.0000 . 1 . . . . A 52 THR HG22 . 30532 1 534 . 1 . 1 52 52 THR HG23 H 1 1.2020 0.0000 . 1 . . . . A 52 THR HG23 . 30532 1 535 . 1 . 1 52 52 THR C C 13 172.8210 0.0000 . 1 . . . . A 52 THR C . 30532 1 536 . 1 . 1 52 52 THR CA C 13 60.4870 0.0000 . 1 . . . . A 52 THR CA . 30532 1 537 . 1 . 1 52 52 THR CB C 13 72.5510 0.0000 . 1 . . . . A 52 THR CB . 30532 1 538 . 1 . 1 52 52 THR CG2 C 13 22.3030 0.0000 . 1 . . . . A 52 THR CG2 . 30532 1 539 . 1 . 1 52 52 THR N N 15 114.1350 0.0000 . 1 . . . . A 52 THR N . 30532 1 540 . 1 . 1 53 53 TYR H H 1 8.5480 0.0000 . 1 . . . . A 53 TYR H . 30532 1 541 . 1 . 1 53 53 TYR HA H 1 4.9520 0.0000 . 1 . . . . A 53 TYR HA . 30532 1 542 . 1 . 1 53 53 TYR HB2 H 1 2.8800 0.0000 . 1 . . . . A 53 TYR HB2 . 30532 1 543 . 1 . 1 53 53 TYR HB3 H 1 2.4620 0.0000 . 1 . . . . A 53 TYR HB3 . 30532 1 544 . 1 . 1 53 53 TYR HD1 H 1 6.4000 0.0000 . 3 . . . . A 53 TYR HD1 . 30532 1 545 . 1 . 1 53 53 TYR HD2 H 1 6.4000 0.0000 . 3 . . . . A 53 TYR HD2 . 30532 1 546 . 1 . 1 53 53 TYR HE1 H 1 6.2920 0.0000 . 3 . . . . A 53 TYR HE1 . 30532 1 547 . 1 . 1 53 53 TYR HE2 H 1 6.2920 0.0000 . 3 . . . . A 53 TYR HE2 . 30532 1 548 . 1 . 1 53 53 TYR C C 13 173.1260 0.0000 . 1 . . . . A 53 TYR C . 30532 1 549 . 1 . 1 53 53 TYR CA C 13 57.0740 0.0000 . 1 . . . . A 53 TYR CA . 30532 1 550 . 1 . 1 53 53 TYR CB C 13 41.4920 0.0000 . 1 . . . . A 53 TYR CB . 30532 1 551 . 1 . 1 53 53 TYR CD1 C 13 127.3500 0.0000 . 1 . . . . A 53 TYR CD1 . 30532 1 552 . 1 . 1 53 53 TYR CE2 C 13 114.6970 0.0000 . 1 . . . . A 53 TYR CE2 . 30532 1 553 . 1 . 1 53 53 TYR N N 15 120.1570 0.0000 . 1 . . . . A 53 TYR N . 30532 1 554 . 1 . 1 54 54 ASP H H 1 7.7010 0.0000 . 1 . . . . A 54 ASP H . 30532 1 555 . 1 . 1 54 54 ASP HA H 1 4.5570 0.0000 . 1 . . . . A 54 ASP HA . 30532 1 556 . 1 . 1 54 54 ASP HB2 H 1 2.5380 0.0000 . 1 . . . . A 54 ASP HB2 . 30532 1 557 . 1 . 1 54 54 ASP HB3 H 1 2.2150 0.0000 . 1 . . . . A 54 ASP HB3 . 30532 1 558 . 1 . 1 54 54 ASP C C 13 174.4450 0.0000 . 1 . . . . A 54 ASP C . 30532 1 559 . 1 . 1 54 54 ASP CA C 13 51.8980 0.0000 . 1 . . . . A 54 ASP CA . 30532 1 560 . 1 . 1 54 54 ASP CB C 13 43.0390 0.0000 . 1 . . . . A 54 ASP CB . 30532 1 561 . 1 . 1 54 54 ASP N N 15 128.5970 0.0000 . 1 . . . . A 54 ASP N . 30532 1 562 . 1 . 1 55 55 ASP H H 1 8.5170 0.0000 . 1 . . . . A 55 ASP H . 30532 1 563 . 1 . 1 55 55 ASP HA H 1 4.0960 0.0000 . 1 . . . . A 55 ASP HA . 30532 1 564 . 1 . 1 55 55 ASP HB2 H 1 2.7860 0.0000 . 1 . . . . A 55 ASP HB2 . 30532 1 565 . 1 . 1 55 55 ASP HB3 H 1 2.4630 0.0000 . 1 . . . . A 55 ASP HB3 . 30532 1 566 . 1 . 1 55 55 ASP C C 13 178.1620 0.0000 . 1 . . . . A 55 ASP C . 30532 1 567 . 1 . 1 55 55 ASP CA C 13 56.3150 0.0000 . 1 . . . . A 55 ASP CA . 30532 1 568 . 1 . 1 55 55 ASP CB C 13 42.2120 0.0000 . 1 . . . . A 55 ASP CB . 30532 1 569 . 1 . 1 55 55 ASP N N 15 125.1230 0.0000 . 1 . . . . A 55 ASP N . 30532 1 570 . 1 . 1 56 56 ALA H H 1 8.2840 0.0000 . 1 . . . . A 56 ALA H . 30532 1 571 . 1 . 1 56 56 ALA HA H 1 4.0550 0.0000 . 1 . . . . A 56 ALA HA . 30532 1 572 . 1 . 1 56 56 ALA HB1 H 1 1.4560 0.0000 . 1 . . . . A 56 ALA HB1 . 30532 1 573 . 1 . 1 56 56 ALA HB2 H 1 1.4560 0.0000 . 1 . . . . A 56 ALA HB2 . 30532 1 574 . 1 . 1 56 56 ALA HB3 H 1 1.4560 0.0000 . 1 . . . . A 56 ALA HB3 . 30532 1 575 . 1 . 1 56 56 ALA C C 13 179.8170 0.0000 . 1 . . . . A 56 ALA C . 30532 1 576 . 1 . 1 56 56 ALA CA C 13 55.1060 0.0000 . 1 . . . . A 56 ALA CA . 30532 1 577 . 1 . 1 56 56 ALA CB C 13 18.2970 0.0000 . 1 . . . . A 56 ALA CB . 30532 1 578 . 1 . 1 56 56 ALA N N 15 119.7210 0.0000 . 1 . . . . A 56 ALA N . 30532 1 579 . 1 . 1 57 57 THR H H 1 6.9500 0.0000 . 1 . . . . A 57 THR H . 30532 1 580 . 1 . 1 57 57 THR HA H 1 4.3460 0.0000 . 1 . . . . A 57 THR HA . 30532 1 581 . 1 . 1 57 57 THR HB H 1 4.3370 0.0000 . 1 . . . . A 57 THR HB . 30532 1 582 . 1 . 1 57 57 THR HG21 H 1 1.0050 0.0000 . 1 . . . . A 57 THR HG21 . 30532 1 583 . 1 . 1 57 57 THR HG22 H 1 1.0050 0.0000 . 1 . . . . A 57 THR HG22 . 30532 1 584 . 1 . 1 57 57 THR HG23 H 1 1.0050 0.0000 . 1 . . . . A 57 THR HG23 . 30532 1 585 . 1 . 1 57 57 THR C C 13 175.1980 0.0000 . 1 . . . . A 57 THR C . 30532 1 586 . 1 . 1 57 57 THR CA C 13 60.3610 0.0000 . 1 . . . . A 57 THR CA . 30532 1 587 . 1 . 1 57 57 THR CB C 13 70.1650 0.0000 . 1 . . . . A 57 THR CB . 30532 1 588 . 1 . 1 57 57 THR CG2 C 13 21.2080 0.0000 . 1 . . . . A 57 THR CG2 . 30532 1 589 . 1 . 1 57 57 THR N N 15 103.0930 0.0000 . 1 . . . . A 57 THR N . 30532 1 590 . 1 . 1 58 58 LYS H H 1 7.8020 0.0000 . 1 . . . . A 58 LYS H . 30532 1 591 . 1 . 1 58 58 LYS HA H 1 4.1030 0.0000 . 1 . . . . A 58 LYS HA . 30532 1 592 . 1 . 1 58 58 LYS HB2 H 1 1.8720 0.0000 . 1 . . . . A 58 LYS HB2 . 30532 1 593 . 1 . 1 58 58 LYS HB3 H 1 1.7050 0.0000 . 1 . . . . A 58 LYS HB3 . 30532 1 594 . 1 . 1 58 58 LYS HG2 H 1 1.2120 0.0000 . 1 . . . . A 58 LYS HG2 . 30532 1 595 . 1 . 1 58 58 LYS HG3 H 1 1.1090 0.0000 . 1 . . . . A 58 LYS HG3 . 30532 1 596 . 1 . 1 58 58 LYS HD2 H 1 1.1720 0.0000 . 1 . . . . A 58 LYS HD2 . 30532 1 597 . 1 . 1 58 58 LYS HD3 H 1 1.2460 0.0000 . 1 . . . . A 58 LYS HD3 . 30532 1 598 . 1 . 1 58 58 LYS HE2 H 1 2.8900 0.0000 . 2 . . . . A 58 LYS HE2 . 30532 1 599 . 1 . 1 58 58 LYS HE3 H 1 2.8900 0.0000 . 2 . . . . A 58 LYS HE3 . 30532 1 600 . 1 . 1 58 58 LYS C C 13 174.8990 0.0000 . 1 . . . . A 58 LYS C . 30532 1 601 . 1 . 1 58 58 LYS CA C 13 56.7470 0.0000 . 1 . . . . A 58 LYS CA . 30532 1 602 . 1 . 1 58 58 LYS CB C 13 29.3040 0.0000 . 1 . . . . A 58 LYS CB . 30532 1 603 . 1 . 1 58 58 LYS CG C 13 24.8910 0.0000 . 1 . . . . A 58 LYS CG . 30532 1 604 . 1 . 1 58 58 LYS CD C 13 28.4160 0.0000 . 1 . . . . A 58 LYS CD . 30532 1 605 . 1 . 1 58 58 LYS CE C 13 42.7590 0.0000 . 1 . . . . A 58 LYS CE . 30532 1 606 . 1 . 1 58 58 LYS N N 15 123.6400 0.0000 . 1 . . . . A 58 LYS N . 30532 1 607 . 1 . 1 59 59 THR H H 1 7.3770 0.0000 . 1 . . . . A 59 THR H . 30532 1 608 . 1 . 1 59 59 THR HA H 1 5.4790 0.0000 . 1 . . . . A 59 THR HA . 30532 1 609 . 1 . 1 59 59 THR HB H 1 3.7300 0.0000 . 1 . . . . A 59 THR HB . 30532 1 610 . 1 . 1 59 59 THR HG21 H 1 0.9770 0.0000 . 1 . . . . A 59 THR HG21 . 30532 1 611 . 1 . 1 59 59 THR HG22 H 1 0.9770 0.0000 . 1 . . . . A 59 THR HG22 . 30532 1 612 . 1 . 1 59 59 THR HG23 H 1 0.9770 0.0000 . 1 . . . . A 59 THR HG23 . 30532 1 613 . 1 . 1 59 59 THR C C 13 174.8010 0.0000 . 1 . . . . A 59 THR C . 30532 1 614 . 1 . 1 59 59 THR CA C 13 62.2590 0.0000 . 1 . . . . A 59 THR CA . 30532 1 615 . 1 . 1 59 59 THR CB C 13 72.2780 0.0000 . 1 . . . . A 59 THR CB . 30532 1 616 . 1 . 1 59 59 THR CG2 C 13 21.1380 0.0000 . 1 . . . . A 59 THR CG2 . 30532 1 617 . 1 . 1 59 59 THR N N 15 111.3740 0.0000 . 1 . . . . A 59 THR N . 30532 1 618 . 1 . 1 60 60 PHE H H 1 10.4160 0.0000 . 1 . . . . A 60 PHE H . 30532 1 619 . 1 . 1 60 60 PHE HA H 1 5.6840 0.0000 . 1 . . . . A 60 PHE HA . 30532 1 620 . 1 . 1 60 60 PHE HB2 H 1 3.1890 0.0000 . 2 . . . . A 60 PHE HB2 . 30532 1 621 . 1 . 1 60 60 PHE HB3 H 1 3.1890 0.0000 . 2 . . . . A 60 PHE HB3 . 30532 1 622 . 1 . 1 60 60 PHE HD1 H 1 7.7200 0.0000 . 3 . . . . A 60 PHE HD1 . 30532 1 623 . 1 . 1 60 60 PHE HD2 H 1 7.7200 0.0000 . 3 . . . . A 60 PHE HD2 . 30532 1 624 . 1 . 1 60 60 PHE HE1 H 1 7.0580 0.0000 . 3 . . . . A 60 PHE HE1 . 30532 1 625 . 1 . 1 60 60 PHE HE2 H 1 7.0580 0.0000 . 3 . . . . A 60 PHE HE2 . 30532 1 626 . 1 . 1 60 60 PHE HZ H 1 7.7100 0.0000 . 1 . . . . A 60 PHE HZ . 30532 1 627 . 1 . 1 60 60 PHE C C 13 174.5090 0.0000 . 1 . . . . A 60 PHE C . 30532 1 628 . 1 . 1 60 60 PHE CA C 13 57.2090 0.0000 . 1 . . . . A 60 PHE CA . 30532 1 629 . 1 . 1 60 60 PHE CB C 13 42.9130 0.0000 . 1 . . . . A 60 PHE CB . 30532 1 630 . 1 . 1 60 60 PHE CD1 C 13 129.6270 0.0000 . 1 . . . . A 60 PHE CD1 . 30532 1 631 . 1 . 1 60 60 PHE CE1 C 13 126.0140 0.0000 . 1 . . . . A 60 PHE CE1 . 30532 1 632 . 1 . 1 60 60 PHE CZ C 13 129.6300 0.0000 . 1 . . . . A 60 PHE CZ . 30532 1 633 . 1 . 1 60 60 PHE N N 15 131.2320 0.0000 . 1 . . . . A 60 PHE N . 30532 1 634 . 1 . 1 61 61 THR H H 1 9.1060 0.0000 . 1 . . . . A 61 THR H . 30532 1 635 . 1 . 1 61 61 THR HA H 1 5.2170 0.0000 . 1 . . . . A 61 THR HA . 30532 1 636 . 1 . 1 61 61 THR HB H 1 3.8240 0.0000 . 1 . . . . A 61 THR HB . 30532 1 637 . 1 . 1 61 61 THR HG21 H 1 0.9150 0.0000 . 1 . . . . A 61 THR HG21 . 30532 1 638 . 1 . 1 61 61 THR HG22 H 1 0.9150 0.0000 . 1 . . . . A 61 THR HG22 . 30532 1 639 . 1 . 1 61 61 THR HG23 H 1 0.9150 0.0000 . 1 . . . . A 61 THR HG23 . 30532 1 640 . 1 . 1 61 61 THR C C 13 172.6800 0.0000 . 1 . . . . A 61 THR C . 30532 1 641 . 1 . 1 61 61 THR CA C 13 61.6100 0.0000 . 1 . . . . A 61 THR CA . 30532 1 642 . 1 . 1 61 61 THR CB C 13 71.2310 0.0000 . 1 . . . . A 61 THR CB . 30532 1 643 . 1 . 1 61 61 THR CG2 C 13 20.6730 0.0000 . 1 . . . . A 61 THR CG2 . 30532 1 644 . 1 . 1 61 61 THR N N 15 116.8970 0.0000 . 1 . . . . A 61 THR N . 30532 1 645 . 1 . 1 62 62 ILE H H 1 8.2470 0.0000 . 1 . . . . A 62 ILE H . 30532 1 646 . 1 . 1 62 62 ILE HA H 1 4.4010 0.0000 . 1 . . . . A 62 ILE HA . 30532 1 647 . 1 . 1 62 62 ILE HB H 1 0.4460 0.0000 . 1 . . . . A 62 ILE HB . 30532 1 648 . 1 . 1 62 62 ILE HG12 H 1 0.0240 0.0000 . 1 . . . . A 62 ILE HG12 . 30532 1 649 . 1 . 1 62 62 ILE HG13 H 1 -0.1980 0.0000 . 1 . . . . A 62 ILE HG13 . 30532 1 650 . 1 . 1 62 62 ILE HG21 H 1 0.4280 0.0000 . 1 . . . . A 62 ILE HG21 . 30532 1 651 . 1 . 1 62 62 ILE HG22 H 1 0.4280 0.0000 . 1 . . . . A 62 ILE HG22 . 30532 1 652 . 1 . 1 62 62 ILE HG23 H 1 0.4280 0.0000 . 1 . . . . A 62 ILE HG23 . 30532 1 653 . 1 . 1 62 62 ILE HD11 H 1 0.2300 0.0000 . 1 . . . . A 62 ILE HD11 . 30532 1 654 . 1 . 1 62 62 ILE HD12 H 1 0.2300 0.0000 . 1 . . . . A 62 ILE HD12 . 30532 1 655 . 1 . 1 62 62 ILE HD13 H 1 0.2300 0.0000 . 1 . . . . A 62 ILE HD13 . 30532 1 656 . 1 . 1 62 62 ILE C C 13 173.5950 0.0000 . 1 . . . . A 62 ILE C . 30532 1 657 . 1 . 1 62 62 ILE CA C 13 57.8220 0.0000 . 1 . . . . A 62 ILE CA . 30532 1 658 . 1 . 1 62 62 ILE CB C 13 38.9140 0.0000 . 1 . . . . A 62 ILE CB . 30532 1 659 . 1 . 1 62 62 ILE CG1 C 13 27.3270 0.0000 . 1 . . . . A 62 ILE CG1 . 30532 1 660 . 1 . 1 62 62 ILE CG2 C 13 16.3130 0.0000 . 1 . . . . A 62 ILE CG2 . 30532 1 661 . 1 . 1 62 62 ILE CD1 C 13 13.7080 0.0000 . 1 . . . . A 62 ILE CD1 . 30532 1 662 . 1 . 1 62 62 ILE N N 15 123.1940 0.0000 . 1 . . . . A 62 ILE N . 30532 1 663 . 1 . 1 63 63 THR H H 1 8.5400 0.0000 . 1 . . . . A 63 THR H . 30532 1 664 . 1 . 1 63 63 THR HA H 1 4.7400 0.0000 . 1 . . . . A 63 THR HA . 30532 1 665 . 1 . 1 63 63 THR HB H 1 3.8500 0.0000 . 1 . . . . A 63 THR HB . 30532 1 666 . 1 . 1 63 63 THR HG21 H 1 1.2010 0.0000 . 1 . . . . A 63 THR HG21 . 30532 1 667 . 1 . 1 63 63 THR HG22 H 1 1.2010 0.0000 . 1 . . . . A 63 THR HG22 . 30532 1 668 . 1 . 1 63 63 THR HG23 H 1 1.2010 0.0000 . 1 . . . . A 63 THR HG23 . 30532 1 669 . 1 . 1 63 63 THR C C 13 174.3650 0.0000 . 1 . . . . A 63 THR C . 30532 1 670 . 1 . 1 63 63 THR CA C 13 61.3720 0.0000 . 1 . . . . A 63 THR CA . 30532 1 671 . 1 . 1 63 63 THR CB C 13 70.6280 0.0000 . 1 . . . . A 63 THR CB . 30532 1 672 . 1 . 1 63 63 THR CG2 C 13 21.2600 0.0000 . 1 . . . . A 63 THR CG2 . 30532 1 673 . 1 . 1 63 63 THR N N 15 124.5350 0.0000 . 1 . . . . A 63 THR N . 30532 1 674 . 1 . 1 64 64 GLU H H 1 7.8560 0.0000 . 1 . . . . A 64 GLU H . 30532 1 675 . 1 . 1 64 64 GLU HA H 1 4.2820 0.0000 . 1 . . . . A 64 GLU HA . 30532 1 676 . 1 . 1 64 64 GLU HB2 H 1 1.9990 0.0000 . 2 . . . . A 64 GLU HB2 . 30532 1 677 . 1 . 1 64 64 GLU HB3 H 1 1.9990 0.0000 . 2 . . . . A 64 GLU HB3 . 30532 1 678 . 1 . 1 64 64 GLU HG2 H 1 2.1620 0.0000 . 2 . . . . A 64 GLU HG2 . 30532 1 679 . 1 . 1 64 64 GLU HG3 H 1 2.1620 0.0000 . 2 . . . . A 64 GLU HG3 . 30532 1 680 . 1 . 1 64 64 GLU CA C 13 58.4720 0.0000 . 1 . . . . A 64 GLU CA . 30532 1 681 . 1 . 1 64 64 GLU CB C 13 32.5170 0.0000 . 1 . . . . A 64 GLU CB . 30532 1 682 . 1 . 1 64 64 GLU CG C 13 37.7380 0.0000 . 1 . . . . A 64 GLU CG . 30532 1 683 . 1 . 1 64 64 GLU N N 15 133.3940 0.0000 . 1 . . . . A 64 GLU N . 30532 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 30532 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 2 _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 # INAME 1 H # INAME 2 C # INAME 3 h # CYANAFORMAT HCh 1 4.303 73.391 4.307 1 T 5.804e+00 0.00e+00 a 0 0 0 0 0 2 4.316 73.298 4.635 1 T 1.086e-01 0.00e+00 a 0 0 0 0 0 3 4.307 73.383 5.174 1 T 1.290e-01 0.00e+00 a 0 0 0 0 0 4 4.223 73.410 5.816 1 T 7.107e-01 0.00e+00 a 0 0 0 0 0 5 4.301 73.339 1.152 1 T 1.637e+00 0.00e+00 a 0 0 0 0 0 6 4.215 72.372 4.217 1 T 9.465e+00 0.00e+00 a 0 0 0 0 0 7 4.215 72.380 4.800 1 T 1.079e+00 0.00e+00 a 0 0 0 0 0 8 4.215 72.395 1.181 1 T 1.682e+00 0.00e+00 a 0 0 0 0 0 9 4.302 72.411 5.830 1 T 7.107e-01 0.00e+00 a 0 0 0 0 0 10 3.819 70.856 3.826 1 T 8.738e+00 0.00e+00 a 0 0 0 0 0 11 3.808 70.868 5.223 1 T 3.254e-01 0.00e+00 a 0 0 0 0 0 12 3.809 70.850 7.788 1 T 2.414e-01 0.00e+00 a 0 0 0 0 0 13 3.812 70.871 0.922 1 T 1.187e+00 0.00e+00 a 0 0 0 0 0 14 3.737 71.879 3.741 1 T 4.051e+01 0.00e+00 a 0 0 0 0 0 15 3.730 71.846 2.540 1 T 2.526e-01 0.00e+00 a 0 0 0 0 0 16 3.728 71.855 0.985 1 T 1.121e+00 0.00e+00 a 0 0 0 0 0 17 3.715 71.896 5.472 1 T 2.037e-01 0.00e+00 a 0 0 0 0 0 18 3.728 71.815 7.606 1 T 1.551e-01 0.00e+00 a 0 0 0 0 0 19 3.839 70.413 1.223 1 T 1.108e+00 0.00e+00 a 0 0 0 0 0 20 3.826 70.491 1.991 1 T 1.984e-01 0.00e+00 a 0 0 0 0 0 21 3.869 69.758 4.155 1 T 3.918e-01 0.00e+00 a 0 0 0 0 0 22 3.795 69.855 4.631 1 T 6.597e-01 0.00e+00 a 0 0 0 0 0 23 3.869 69.572 4.731 1 T 9.261e-01 0.00e+00 a 0 0 0 0 0 24 3.795 69.816 7.041 1 T 2.649e-01 0.00e+00 a 0 0 0 0 0 25 3.792 69.759 0.446 1 T 1.019e+00 0.00e+00 a 0 0 0 0 0 26 4.141 69.843 1.097 1 T 1.157e+00 0.00e+00 a 0 0 0 0 0 27 4.356 70.196 1.028 1 T 1.319e+00 0.00e+00 a 0 0 0 0 0 28 3.876 69.533 0.418 1 T 9.106e-01 0.00e+00 a 0 0 0 0 0 29 4.142 69.808 4.147 1 T 1.135e+01 0.00e+00 a 0 0 0 0 0 30 4.359 70.191 4.362 1 T 7.872e+00 0.00e+00 a 0 0 0 0 0 31 3.981 67.732 1.208 1 T 6.795e-01 0.00e+00 a 0 0 0 0 0 32 3.974 67.758 0.911 1 T 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0.407 1 T 1.451e+00 0.00e+00 a 0 0 0 0 0 258 3.050 55.124 2.573 1 T 7.730e-02 0.00e+00 a 0 0 0 0 0 259 3.036 55.036 7.158 1 T 1.174e-01 0.00e+00 a 0 0 0 0 0 260 3.043 54.968 8.437 1 T 7.950e-02 0.00e+00 a 0 0 0 0 0 261 3.196 54.774 3.203 1 T 6.174e+00 0.00e+00 a 0 0 0 0 0 262 3.194 54.734 7.062 1 T 2.755e-01 0.00e+00 a 0 0 0 0 0 263 3.194 54.667 7.465 1 T 2.153e-01 0.00e+00 a 0 0 0 0 0 264 3.194 54.811 1.194 1 T 1.106e+00 0.00e+00 a 0 0 0 0 0 265 3.196 54.796 0.382 1 T 4.346e-01 0.00e+00 a 0 0 0 0 0 266 5.529 54.790 5.528 1 T 9.473e+00 0.00e+00 a 0 0 0 0 0 267 5.529 54.761 4.189 1 T 7.472e-01 0.00e+00 a 0 0 0 0 0 268 5.526 54.930 8.564 1 T 1.560e-01 0.00e+00 a 0 0 0 0 0 269 5.528 54.930 8.810 1 T 1.560e-01 0.00e+00 a 0 0 0 0 0 270 5.529 54.745 2.031 1 T 6.549e-01 0.00e+00 a 0 0 0 0 0 271 5.528 54.745 1.886 1 T 6.549e-01 0.00e+00 a 0 0 0 0 0 272 5.530 54.870 1.412 1 T 9.710e-02 0.00e+00 a 0 0 0 0 0 273 5.525 54.852 1.152 1 T 1.461e-01 0.00e+00 a 0 0 0 0 0 274 5.529 54.850 0.679 1 T 4.004e-01 0.00e+00 a 0 0 0 0 0 275 5.422 54.679 5.423 1 T 7.110e+00 0.00e+00 a 0 0 0 0 0 276 5.422 54.691 4.755 1 T 9.104e-01 0.00e+00 a 0 0 0 0 0 277 5.428 54.598 3.783 1 T 5.590e-02 0.00e+00 a 0 0 0 0 0 278 5.425 54.554 7.322 1 T 8.890e-02 0.00e+00 a 0 0 0 0 0 279 5.425 54.666 2.067 1 T 4.803e-01 0.00e+00 a 0 0 0 0 0 280 5.421 54.661 1.839 1 T 8.979e-01 0.00e+00 a 0 0 0 0 0 281 5.419 54.507 1.188 1 T 1.308e-01 0.00e+00 a 0 0 0 0 0 282 5.421 54.687 0.439 1 T 1.065e-01 0.00e+00 a 0 0 0 0 0 283 5.168 55.070 5.172 1 T 6.633e+00 0.00e+00 a 0 0 0 0 0 284 5.173 55.085 4.304 1 T 1.347e-01 0.00e+00 a 0 0 0 0 0 285 5.167 55.067 5.819 1 T 1.022e+00 0.00e+00 a 0 0 0 0 0 286 5.169 55.079 7.137 1 T 2.335e-01 0.00e+00 a 0 0 0 0 0 287 5.166 55.088 8.641 1 T 4.207e-01 0.00e+00 a 0 0 0 0 0 288 5.168 55.062 1.832 1 T 5.282e-01 0.00e+00 a 0 0 0 0 0 289 5.167 55.088 1.387 1 T 2.797e-01 0.00e+00 a 0 0 0 0 0 290 5.168 55.064 1.149 1 T 7.512e-01 0.00e+00 a 0 0 0 0 0 291 5.166 55.085 0.752 1 T 7.450e-02 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6.580e-02 0.00e+00 a 0 0 0 0 0 361 3.837 47.118 7.307 1 T 4.470e-02 0.00e+00 a 0 0 0 0 0 362 3.842 47.135 7.688 1 T 6.520e-02 0.00e+00 a 0 0 0 0 0 363 3.682 45.160 3.711 1 T 2.648e+00 0.00e+00 a 0 0 0 0 0 364 3.675 45.198 2.176 1 T 1.621e-01 0.00e+00 a 0 0 0 0 0 365 3.682 45.199 0.266 1 T 1.251e-01 0.00e+00 a 0 0 0 0 0 366 3.731 45.028 0.926 1 T 8.150e-02 0.00e+00 a 0 0 0 0 0 367 3.721 45.095 1.870 1 T 6.810e-02 0.00e+00 a 0 0 0 0 0 368 3.723 45.001 3.852 1 T 3.011e+00 0.00e+00 a 0 0 0 0 0 369 3.678 45.222 4.275 1 T 1.649e+00 0.00e+00 a 0 0 0 0 0 370 3.679 45.306 -0.179 1 T 4.110e-02 0.00e+00 a 0 0 0 0 0 371 3.855 45.083 0.904 1 T 6.550e-02 0.00e+00 a 0 0 0 0 0 372 3.869 45.069 1.310 1 T 5.250e-02 0.00e+00 a 0 0 0 0 0 373 3.859 45.090 2.104 1 T 7.080e-02 0.00e+00 a 0 0 0 0 0 374 3.869 45.194 2.877 1 T 4.890e-02 0.00e+00 a 0 0 0 0 0 375 4.161 45.151 4.160 1 T 1.600e+01 0.00e+00 a 0 0 0 0 0 376 4.163 45.161 1.909 1 T 1.102e-01 0.00e+00 a 0 0 0 0 0 377 4.162 45.069 1.440 1 T 1.498e-01 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4.379e-01 0.00e+00 a 0 0 0 0 0 447 1.578 43.810 0.294 1 T 8.150e-02 0.00e+00 a 0 0 0 0 0 448 1.582 43.805 3.923 1 T 1.731e-01 0.00e+00 a 0 0 0 0 0 449 1.568 43.714 4.540 1 T 1.712e-01 0.00e+00 a 0 0 0 0 0 450 1.566 43.714 4.421 1 T 1.712e-01 0.00e+00 a 0 0 0 0 0 451 1.101 43.794 0.269 1 T 1.416e-01 0.00e+00 a 0 0 0 0 0 452 1.099 43.806 0.755 1 T 4.075e-01 0.00e+00 a 0 0 0 0 0 453 1.103 43.811 1.126 1 T 1.460e+00 0.00e+00 a 0 0 0 0 0 454 1.103 43.801 1.591 1 T 1.054e+00 0.00e+00 a 0 0 0 0 0 455 1.100 43.617 2.106 1 T 3.720e-02 0.00e+00 a 0 0 0 0 0 456 1.066 43.851 3.917 1 T 6.350e-02 0.00e+00 a 0 0 0 0 0 457 1.101 43.823 4.554 1 T 2.654e-01 0.00e+00 a 0 0 0 0 0 458 1.420 43.790 1.133 1 T 2.406e-01 0.00e+00 a 0 0 0 0 0 459 1.399 43.755 0.812 1 T 3.345e-01 0.00e+00 a 0 0 0 0 0 460 1.393 43.730 1.409 1 T 3.324e+00 0.00e+00 a 0 0 0 0 0 461 1.404 43.728 1.574 1 T 2.325e+00 0.00e+00 a 0 0 0 0 0 462 1.412 43.855 4.042 1 T 5.970e-02 0.00e+00 a 0 0 0 0 0 463 1.391 43.738 4.417 1 T 2.589e-01 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39.858 3.193 1 T 4.760e-02 0.00e+00 a 0 0 0 0 0 516 2.569 39.887 3.873 1 T 7.030e-02 0.00e+00 a 0 0 0 0 0 517 2.574 40.021 4.286 1 T 2.123e-01 0.00e+00 a 0 0 0 0 0 518 2.575 39.812 4.606 1 T 2.403e-01 0.00e+00 a 0 0 0 0 0 519 1.973 39.816 2.590 1 T 9.421e-01 0.00e+00 a 0 0 0 0 0 520 1.990 39.792 3.903 1 T 6.450e-02 0.00e+00 a 0 0 0 0 0 521 1.974 39.833 4.599 1 T 1.255e-01 0.00e+00 a 0 0 0 0 0 522 1.984 39.807 6.591 1 T 4.200e-02 0.00e+00 a 0 0 0 0 0 523 1.978 39.867 1.376 1 T 2.051e-01 0.00e+00 a 0 0 0 0 0 524 1.991 39.793 1.999 1 T 1.166e+00 0.00e+00 a 0 0 0 0 0 525 1.991 39.767 0.804 1 T 1.126e-01 0.00e+00 a 0 0 0 0 0 526 1.446 39.379 1.459 1 T 2.805e+00 0.00e+00 a 0 0 0 0 0 527 1.440 39.421 1.183 1 T 1.916e-01 0.00e+00 a 0 0 0 0 0 528 1.448 39.385 0.685 1 T 8.610e-01 0.00e+00 a 0 0 0 0 0 529 1.448 39.361 3.983 1 T 1.249e-01 0.00e+00 a 0 0 0 0 0 530 1.450 39.366 4.138 1 T 9.190e-02 0.00e+00 a 0 0 0 0 0 531 1.440 39.366 5.134 1 T 9.050e-02 0.00e+00 a 0 0 0 0 0 532 1.444 39.387 5.552 1 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0.00e+00 a 0 0 0 0 0 550 3.407 38.512 6.595 1 T 3.570e-02 0.00e+00 a 0 0 0 0 0 551 3.441 38.336 6.897 1 T 1.781e-01 0.00e+00 a 0 0 0 0 0 552 3.244 38.364 6.900 1 T 2.519e-01 0.00e+00 a 0 0 0 0 0 553 3.242 38.372 6.517 1 T 7.130e-02 0.00e+00 a 0 0 0 0 0 554 3.244 38.368 4.767 1 T 1.605e-01 0.00e+00 a 0 0 0 0 0 555 3.246 38.367 4.227 1 T 1.683e-01 0.00e+00 a 0 0 0 0 0 556 3.244 38.335 3.253 1 T 1.016e+00 0.00e+00 a 0 0 0 0 0 557 3.243 38.352 3.440 1 T 9.459e-01 0.00e+00 a 0 0 0 0 0 558 3.245 38.367 0.719 1 T 3.990e-02 0.00e+00 a 0 0 0 0 0 559 3.303 37.474 2.744 1 T 3.908e-01 0.00e+00 a 0 0 0 0 0 560 3.304 37.452 0.328 1 T 1.884e-01 0.00e+00 a 0 0 0 0 0 561 3.305 37.507 6.661 1 T 1.243e-01 0.00e+00 a 0 0 0 0 0 562 2.991 37.721 2.995 1 T 3.328e+00 0.00e+00 a 0 0 0 0 0 563 2.993 37.734 2.525 1 T 8.778e-01 0.00e+00 a 0 0 0 0 0 564 2.991 37.749 4.720 1 T 2.433e-01 0.00e+00 a 0 0 0 0 0 565 2.990 37.719 5.296 1 T 1.668e-01 0.00e+00 a 0 0 0 0 0 566 2.990 37.757 1.220 1 T 1.230e-01 0.00e+00 a 0 0 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2.152 37.658 4.310 1 T 3.646e-01 0.00e+00 a 0 0 0 0 0 585 2.150 37.710 3.712 1 T 8.610e-02 0.00e+00 a 0 0 0 0 0 586 2.152 37.658 4.035 1 T 8.130e-02 0.00e+00 a 0 0 0 0 0 587 2.140 37.664 3.281 1 T 4.920e-02 0.00e+00 a 0 0 0 0 0 588 1.977 37.677 5.225 1 T 2.149e-01 0.00e+00 a 0 0 0 0 0 589 1.983 37.592 4.205 1 T 1.106e-01 0.00e+00 a 0 0 0 0 0 590 1.977 37.730 9.228 1 T 1.724e-01 0.00e+00 a 0 0 0 0 0 591 2.335 36.453 2.231 1 T 5.621e+00 0.00e+00 a 0 0 0 0 0 592 2.333 36.517 1.987 1 T 3.588e-01 0.00e+00 a 0 0 0 0 0 593 2.323 36.490 1.199 1 T 6.430e-02 0.00e+00 a 0 0 0 0 0 594 2.341 36.557 -1.733 1 T 6.210e-02 0.00e+00 a 0 0 0 0 0 595 2.330 36.479 4.691 1 T 1.158e-01 0.00e+00 a 0 0 0 0 0 596 2.224 36.543 4.689 1 T 9.370e-02 0.00e+00 a 0 0 0 0 0 597 2.215 36.456 2.333 1 T 6.865e+00 0.00e+00 a 0 0 0 0 0 598 2.202 36.414 1.202 1 T 5.500e-02 0.00e+00 a 0 0 0 0 0 599 2.060 36.575 3.819 1 T 8.040e-02 0.00e+00 a 0 0 0 0 0 600 2.059 36.514 4.754 1 T 9.400e-02 0.00e+00 a 0 0 0 0 0 601 2.058 36.564 5.410 1 T 1.861e-01 0.00e+00 a 0 0 0 0 0 602 2.055 36.467 2.081 1 T 8.351e+00 0.00e+00 a 0 0 0 0 0 603 1.983 37.592 4.205 1 T 1.106e-01 0.00e+00 a 0 0 0 0 0 604 2.024 35.873 4.185 1 T 9.730e-02 0.00e+00 a 0 0 0 0 0 605 1.977 36.077 5.225 1 T 2.149e-01 0.00e+00 a 0 0 0 0 0 606 1.955 36.061 5.467 1 T 9.560e-02 0.00e+00 a 0 0 0 0 0 607 2.016 36.037 2.077 1 T 7.385e+00 0.00e+00 a 0 0 0 0 0 608 1.978 36.067 1.376 1 T 2.051e-01 0.00e+00 a 0 0 0 0 0 609 1.964 36.097 1.026 1 T 6.607e-01 0.00e+00 a 0 0 0 0 0 610 1.821 34.686 1.835 1 T 1.014e+01 0.00e+00 a 0 0 0 0 0 611 1.810 35.757 1.399 1 T 1.964e-01 0.00e+00 a 0 0 0 0 0 612 1.812 35.874 1.047 1 T 1.084e-01 0.00e+00 a 0 0 0 0 0 613 1.780 34.546 -0.417 1 T 8.760e-02 0.00e+00 a 0 0 0 0 0 614 1.800 35.902 2.810 1 T 8.530e-02 0.00e+00 a 0 0 0 0 0 615 1.814 35.924 4.361 1 T 6.240e-02 0.00e+00 a 0 0 0 0 0 616 1.809 35.925 5.180 1 T 1.704e-01 0.00e+00 a 0 0 0 0 0 617 1.812 35.953 5.482 1 T 9.380e-02 0.00e+00 a 0 0 0 0 0 618 1.582 35.894 1.584 1 T 5.035e+00 0.00e+00 a 0 0 0 0 0 619 1.583 35.896 1.091 1 T 1.577e-01 0.00e+00 a 0 0 0 0 0 620 1.589 35.883 0.866 1 T 1.184e-01 0.00e+00 a 0 0 0 0 0 621 1.582 35.866 0.586 1 T 9.930e-02 0.00e+00 a 0 0 0 0 0 622 1.581 35.879 2.647 1 T 3.385e-01 0.00e+00 a 0 0 0 0 0 623 1.579 35.936 3.698 1 T 6.640e-02 0.00e+00 a 0 0 0 0 0 624 1.574 35.906 3.917 1 T 7.830e-02 0.00e+00 a 0 0 0 0 0 625 1.574 35.909 6.509 1 T 5.460e-02 0.00e+00 a 0 0 0 0 0 626 1.585 35.898 7.127 1 T 9.640e-02 0.00e+00 a 0 0 0 0 0 627 1.582 35.893 8.381 1 T 7.510e-02 0.00e+00 a 0 0 0 0 0 628 1.587 35.863 7.544 1 T 5.100e-02 0.00e+00 a 0 0 0 0 0 629 1.854 35.207 7.473 1 T 1.080e-01 0.00e+00 a 0 0 0 0 0 630 1.858 35.125 5.099 1 T 1.847e-01 0.00e+00 a 0 0 0 0 0 631 1.853 35.225 4.646 1 T 2.108e-01 0.00e+00 a 0 0 0 0 0 632 1.797 32.581 -0.183 1 T 9.260e-02 0.00e+00 a 0 0 0 0 0 633 1.847 35.181 -0.167 1 T 5.270e-02 0.00e+00 a 0 0 0 0 0 634 1.694 35.066 5.106 1 T 1.496e-01 0.00e+00 a 0 0 0 0 0 635 1.841 33.868 5.523 1 T 1.758e-01 0.00e+00 a 0 0 0 0 0 636 2.012 33.862 5.527 1 T 1.986e-01 0.00e+00 a 0 0 0 0 0 637 2.007 33.957 4.217 1 T 2.884e-01 0.00e+00 a 0 0 0 0 0 638 1.862 33.919 4.206 1 T 5.940e-02 0.00e+00 a 0 0 0 0 0 639 2.014 33.868 2.019 1 T 3.170e+00 0.00e+00 a 0 0 0 0 0 640 2.011 33.862 0.741 1 T 8.200e-02 0.00e+00 a 0 0 0 0 0 641 1.826 33.856 0.804 1 T 7.780e-02 0.00e+00 a 0 0 0 0 0 642 2.388 33.278 2.396 1 T 1.169e+01 0.00e+00 a 0 0 0 0 0 643 2.377 33.877 1.242 1 T 6.940e-02 0.00e+00 a 0 0 0 0 0 644 2.391 33.290 4.011 1 T 3.062e-01 0.00e+00 a 0 0 0 0 0 645 2.387 33.814 6.994 1 T 7.490e-02 0.00e+00 a 0 0 0 0 0 646 2.122 32.062 2.132 1 T 5.927e+00 0.00e+00 a 0 0 0 0 0 647 2.126 31.940 4.125 1 T 4.759e-01 0.00e+00 a 0 0 0 0 0 648 2.148 32.564 4.314 1 T 4.365e-01 0.00e+00 a 0 0 0 0 0 649 2.148 32.581 1.449 1 T 1.540e-01 0.00e+00 a 0 0 0 0 0 650 2.121 31.940 0.918 1 T 1.310e+00 0.00e+00 a 0 0 0 0 0 651 1.979 32.596 1.428 1 T 8.820e-02 0.00e+00 a 0 0 0 0 0 652 1.977 32.517 2.165 1 T 2.374e+00 0.00e+00 a 0 0 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1.921 31.941 3.859 1 T 9.390e-02 0.00e+00 a 0 0 0 0 0 671 2.033 31.874 3.857 1 T 6.380e-02 0.00e+00 a 0 0 0 0 0 672 2.415 31.883 4.652 1 T 1.313e-01 0.00e+00 a 0 0 0 0 0 673 2.292 31.883 4.636 1 T 1.432e-01 0.00e+00 a 0 0 0 0 0 674 2.894 31.169 2.905 1 T 2.826e+01 0.00e+00 a 0 0 0 0 0 675 2.897 31.111 4.509 1 T 6.384e-01 0.00e+00 a 0 0 0 0 0 676 2.878 31.948 10.332 1 T 2.477e-01 0.00e+00 a 0 0 0 0 0 677 2.894 31.003 6.796 1 T 1.079e-01 0.00e+00 a 0 0 0 0 0 678 2.907 31.255 0.830 1 T 1.205e-01 0.00e+00 a 0 0 0 0 0 679 1.794 31.138 5.419 1 T 2.076e-01 0.00e+00 a 0 0 0 0 0 680 1.681 31.730 8.477 1 T 1.302e-01 0.00e+00 a 0 0 0 0 0 681 1.525 31.663 0.847 1 T 1.887e-01 0.00e+00 a 0 0 0 0 0 682 1.529 31.564 0.580 1 T 9.100e-02 0.00e+00 a 0 0 0 0 0 683 1.685 29.429 1.181 1 T 1.817e-01 0.00e+00 a 0 0 0 0 0 684 3.081 30.960 3.076 1 T 2.908e+00 0.00e+00 a 0 0 0 0 0 685 3.100 30.537 3.331 1 T 1.078e+00 0.00e+00 a 0 0 0 0 0 686 3.084 31.039 4.597 1 T 1.411e-01 0.00e+00 a 0 0 0 0 0 687 3.101 30.536 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1.581e-01 0.00e+00 a 0 0 0 0 0 705 1.932 29.316 8.417 1 T 7.100e-02 0.00e+00 a 0 0 0 0 0 706 1.793 29.263 8.418 1 T 7.520e-02 0.00e+00 a 0 0 0 0 0 707 1.935 29.287 6.948 1 T 6.660e-02 0.00e+00 a 0 0 0 0 0 708 1.751 29.228 6.934 1 T 5.160e-02 0.00e+00 a 0 0 0 0 0 709 1.930 29.188 7.080 1 T 5.930e-02 0.00e+00 a 0 0 0 0 0 710 1.800 29.240 7.109 1 T 8.000e-02 0.00e+00 a 0 0 0 0 0 711 1.698 29.300 7.364 1 T 8.060e-02 0.00e+00 a 0 0 0 0 0 712 1.567 29.202 7.047 1 T 9.550e-02 0.00e+00 a 0 0 0 0 0 713 1.574 29.235 8.469 1 T 6.240e-02 0.00e+00 a 0 0 0 0 0 714 1.873 31.104 5.424 1 T 1.107e-01 0.00e+00 a 0 0 0 0 0 715 1.652 29.163 5.336 1 T 1.124e-01 0.00e+00 a 0 0 0 0 0 716 1.629 29.155 5.088 1 T 9.410e-02 0.00e+00 a 0 0 0 0 0 717 2.180 27.936 2.206 1 T 3.510e+00 0.00e+00 a 0 0 0 0 0 718 2.175 27.858 2.909 1 T 4.780e-02 0.00e+00 a 0 0 0 0 0 719 2.173 27.950 3.567 1 T 8.980e-02 0.00e+00 a 0 0 0 0 0 720 2.183 27.916 4.024 1 T 3.397e-01 0.00e+00 a 0 0 0 0 0 721 1.530 29.237 0.269 1 T 1.477e-01 0.00e+00 a 0 0 0 0 0 722 1.554 29.156 2.818 1 T 3.325e-01 0.00e+00 a 0 0 0 0 0 723 1.384 27.824 4.133 1 T 1.837e-01 0.00e+00 a 0 0 0 0 0 724 1.398 28.186 2.887 1 T 1.688e-01 0.00e+00 a 0 0 0 0 0 725 1.374 27.323 1.386 1 T 7.643e+00 0.00e+00 a 0 0 0 0 0 726 1.374 27.323 1.386 1 T 7.643e+00 0.00e+00 a 0 0 0 0 0 727 1.416 26.436 0.763 1 T 7.092e-01 0.00e+00 a 0 0 0 0 0 728 1.370 27.823 0.122 1 T 6.740e-02 0.00e+00 a 0 0 0 0 0 729 1.232 28.076 2.889 1 T 1.947e-01 0.00e+00 a 0 0 0 0 0 730 1.224 28.042 4.108 1 T 1.416e-01 0.00e+00 a 0 0 0 0 0 731 1.052 28.563 4.105 1 T 1.171e-01 0.00e+00 a 0 0 0 0 0 732 1.182 27.965 4.000 1 T 1.639e-01 0.00e+00 a 0 0 0 0 0 733 0.589 27.934 3.996 1 T 1.109e-01 0.00e+00 a 0 0 0 0 0 734 1.178 27.983 0.633 1 T 9.354e-01 0.00e+00 a 0 0 0 0 0 735 1.184 27.977 0.358 1 T 1.521e-01 0.00e+00 a 0 0 0 0 0 736 0.589 27.974 0.630 1 T 1.490e+00 0.00e+00 a 0 0 0 0 0 737 0.257 27.207 0.273 1 T 3.707e+00 0.00e+00 a 0 0 0 0 0 738 -0.188 27.221 -0.174 1 T 1.658e+00 0.00e+00 a 0 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25.154 6.545 1 T 2.662e-01 0.00e+00 a 0 0 0 0 0 774 0.305 25.154 4.824 1 T 2.662e-01 0.00e+00 a 0 0 0 0 0 775 0.301 25.216 2.761 1 T 1.973e-01 0.00e+00 a 0 0 0 0 0 776 0.310 25.226 1.850 1 T 2.024e-01 0.00e+00 a 0 0 0 0 0 777 0.310 25.206 2.179 1 T 1.168e-01 0.00e+00 a 0 0 0 0 0 778 0.303 25.121 0.781 1 T 1.208e+00 0.00e+00 a 0 0 0 0 0 779 0.297 25.293 1.455 1 T 3.204e-01 0.00e+00 a 0 0 0 0 0 780 0.306 25.140 -1.161 1 T 4.548e-01 0.00e+00 a 0 0 0 0 0 781 0.305 25.146 0.312 1 T 1.883e+01 0.00e+00 a 0 0 0 0 0 782 0.304 25.228 3.891 1 T 9.950e-02 0.00e+00 a 0 0 0 0 0 783 0.555 25.872 7.187 1 T 7.070e-02 0.00e+00 a 0 0 0 0 0 784 0.547 25.979 4.129 1 T 1.619e-01 0.00e+00 a 0 0 0 0 0 785 0.549 25.256 3.045 1 T 7.020e-02 0.00e+00 a 0 0 0 0 0 786 0.553 25.988 0.565 1 T 2.666e+00 0.00e+00 a 0 0 0 0 0 787 1.434 25.821 2.925 1 T 1.579e-01 0.00e+00 a 0 0 0 0 0 788 1.432 25.821 4.043 1 T 1.579e-01 0.00e+00 a 0 0 0 0 0 789 1.404 25.222 4.413 1 T 1.428e-01 0.00e+00 a 0 0 0 0 0 790 1.404 25.222 5.124 1 T 1.428e-01 0.00e+00 a 0 0 0 0 0 791 1.403 25.380 2.923 1 T 1.109e-01 0.00e+00 a 0 0 0 0 0 792 1.395 25.290 1.672 1 T 1.480e+00 0.00e+00 a 0 0 0 0 0 793 1.504 25.230 3.699 1 T 1.034e-01 0.00e+00 a 0 0 0 0 0 794 1.274 25.143 3.691 1 T 1.103e-01 0.00e+00 a 0 0 0 0 0 795 1.271 25.143 2.831 1 T 1.103e-01 0.00e+00 a 0 0 0 0 0 796 1.286 25.282 1.504 1 T 3.434e+00 0.00e+00 a 0 0 0 0 0 797 1.200 24.777 2.900 1 T 8.390e-02 0.00e+00 a 0 0 0 0 0 798 1.088 24.689 2.888 1 T 1.245e-01 0.00e+00 a 0 0 0 0 0 799 1.100 24.608 4.106 1 T 1.139e-01 0.00e+00 a 0 0 0 0 0 800 1.286 25.282 1.504 1 T 3.434e+00 0.00e+00 a 0 0 0 0 0 801 1.087 25.015 1.831 1 T 1.454e-01 0.00e+00 a 0 0 0 0 0 802 1.159 21.708 1.174 1 T 4.113e+01 0.00e+00 a 0 0 0 0 0 803 1.095 24.585 1.179 1 T 1.935e+00 0.00e+00 a 0 0 0 0 0 804 1.267 23.886 5.395 1 T 9.090e-02 0.00e+00 a 0 0 0 0 0 805 1.264 23.710 4.874 1 T 1.116e+00 0.00e+00 a 0 0 0 0 0 806 1.264 23.580 3.990 1 T 4.177e-01 0.00e+00 a 0 0 0 0 0 807 1.265 23.470 3.040 1 T 3.212e-01 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6.613e-01 0.00e+00 a 0 0 0 0 0 877 1.152 21.751 4.296 1 T 9.976e-01 0.00e+00 a 0 0 0 0 0 878 1.179 21.142 3.970 1 T 5.483e-01 0.00e+00 a 0 0 0 0 0 879 1.181 21.142 3.676 1 T 5.483e-01 0.00e+00 a 0 0 0 0 0 880 1.024 21.228 4.355 1 T 2.178e+00 0.00e+00 a 0 0 0 0 0 881 0.979 21.224 5.485 1 T 6.688e-01 0.00e+00 a 0 0 0 0 0 882 1.092 21.857 1.107 1 T 3.695e+01 0.00e+00 a 0 0 0 0 0 883 0.980 21.196 3.722 1 T 9.977e-01 0.00e+00 a 0 0 0 0 0 884 0.906 21.227 4.374 1 T 3.854e-01 0.00e+00 a 0 0 0 0 0 885 0.906 20.000 4.132 1 T 3.803e-01 0.00e+00 a 0 0 0 0 0 886 0.914 20.623 3.821 1 T 1.058e+00 0.00e+00 a 0 0 0 0 0 887 0.917 20.600 5.219 1 T 6.576e-01 0.00e+00 a 0 0 0 0 0 888 0.904 21.306 5.501 1 T 2.314e-01 0.00e+00 a 0 0 0 0 0 889 0.910 21.212 2.929 1 T 2.801e-01 0.00e+00 a 0 0 0 0 0 890 0.905 19.979 2.127 1 T 1.103e+00 0.00e+00 a 0 0 0 0 0 891 0.853 21.172 2.321 1 T 3.749e-01 0.00e+00 a 0 0 0 0 0 892 0.731 20.352 1.692 1 T 6.868e-01 0.00e+00 a 0 0 0 0 0 893 0.731 20.538 3.573 1 T 4.294e-01 0.00e+00 a 0 0 0 0 0 894 0.732 20.558 3.788 1 T 2.970e-01 0.00e+00 a 0 0 0 0 0 895 0.727 20.682 4.313 1 T 1.445e-01 0.00e+00 a 0 0 0 0 0 896 0.730 20.543 7.052 1 T 1.500e-01 0.00e+00 a 0 0 0 0 0 897 0.731 20.661 3.046 1 T 1.454e-01 0.00e+00 a 0 0 0 0 0 898 0.692 19.300 3.997 1 T 7.600e-01 0.00e+00 a 0 0 0 0 0 899 0.688 19.249 5.096 1 T 2.003e-01 0.00e+00 a 0 0 0 0 0 900 0.690 19.370 4.364 1 T 1.357e-01 0.00e+00 a 0 0 0 0 0 901 0.696 19.279 2.948 1 T 3.115e-01 0.00e+00 a 0 0 0 0 0 902 0.692 19.262 1.446 1 T 1.154e+00 0.00e+00 a 0 0 0 0 0 903 0.711 17.425 1.193 1 T 6.755e-01 0.00e+00 a 0 0 0 0 0 904 0.429 18.842 7.069 1 T 3.558e-01 0.00e+00 a 0 0 0 0 0 905 0.437 18.734 4.629 1 T 1.747e-01 0.00e+00 a 0 0 0 0 0 906 0.415 19.273 6.655 1 T 1.715e-01 0.00e+00 a 0 0 0 0 0 907 0.419 19.273 4.708 1 T 1.715e-01 0.00e+00 a 0 0 0 0 0 908 0.418 19.182 3.860 1 T 9.260e-01 0.00e+00 a 0 0 0 0 0 909 0.439 18.818 3.052 1 T 3.396e-01 0.00e+00 a 0 0 0 0 0 910 0.442 18.837 2.880 1 T 2.479e-01 0.00e+00 a 0 0 0 0 0 911 0.425 18.630 1.790 1 T 3.404e-01 0.00e+00 a 0 0 0 0 0 912 0.437 18.974 1.244 1 T 4.809e-01 0.00e+00 a 0 0 0 0 0 913 1.801 18.608 0.254 1 T 8.042e-01 0.00e+00 a 0 0 0 0 0 914 1.801 18.553 0.764 1 T 4.968e-01 0.00e+00 a 0 0 0 0 0 915 1.805 18.649 1.087 1 T 2.726e-01 0.00e+00 a 0 0 0 0 0 916 1.800 18.562 1.805 1 T 2.432e+01 0.00e+00 a 0 0 0 0 0 917 1.800 18.585 3.897 1 T 8.967e-01 0.00e+00 a 0 0 0 0 0 918 1.799 18.572 4.134 1 T 4.452e-01 0.00e+00 a 0 0 0 0 0 919 1.800 18.574 6.675 1 T 3.706e-01 0.00e+00 a 0 0 0 0 0 920 1.800 18.552 7.204 1 T 8.309e-01 0.00e+00 a 0 0 0 0 0 921 1.454 18.274 4.049 1 T 1.035e+00 0.00e+00 a 0 0 0 0 0 922 1.454 18.318 1.461 1 T 2.515e+01 0.00e+00 a 0 0 0 0 0 923 1.456 18.397 1.037 1 T 4.064e-01 0.00e+00 a 0 0 0 0 0 924 1.184 17.314 1.191 1 T 3.108e+01 0.00e+00 a 0 0 0 0 0 925 1.184 17.312 3.196 1 T 1.051e+00 0.00e+00 a 0 0 0 0 0 926 1.185 17.303 7.033 1 T 3.463e-01 0.00e+00 a 0 0 0 0 0 927 1.184 17.296 7.477 1 T 3.502e-01 0.00e+00 a 0 0 0 0 0 928 1.184 17.294 3.927 1 T 1.167e-01 0.00e+00 a 0 0 0 0 0 929 0.766 17.199 0.767 1 T 2.356e+01 0.00e+00 a 0 0 0 0 0 930 0.766 17.175 1.999 1 T 1.175e+00 0.00e+00 a 0 0 0 0 0 931 0.760 17.250 2.708 1 T 3.850e-01 0.00e+00 a 0 0 0 0 0 932 0.763 17.189 4.181 1 T 5.410e-01 0.00e+00 a 0 0 0 0 0 933 0.766 17.233 5.252 1 T 1.646e-01 0.00e+00 a 0 0 0 0 0 934 0.382 17.308 3.047 1 T 9.026e-01 0.00e+00 a 0 0 0 0 0 935 0.380 17.315 7.108 1 T 5.607e-01 0.00e+00 a 0 0 0 0 0 936 0.383 17.356 1.240 1 T 1.294e+00 0.00e+00 a 0 0 0 0 0 937 0.381 17.313 0.385 1 T 1.976e+01 0.00e+00 a 0 0 0 0 0 938 0.449 16.027 0.457 1 T 1.806e+01 0.00e+00 a 0 0 0 0 0 939 0.451 16.018 3.985 1 T 6.441e-01 0.00e+00 a 0 0 0 0 0 940 0.450 16.001 4.397 1 T 2.291e-01 0.00e+00 a 0 0 0 0 0 941 0.449 15.985 8.264 1 T 2.223e-01 0.00e+00 a 0 0 0 0 0 942 0.645 15.270 0.651 1 T 2.656e+01 0.00e+00 a 0 0 0 0 0 943 0.646 15.282 1.194 1 T 7.966e-01 0.00e+00 a 0 0 0 0 0 944 0.648 15.269 1.450 1 T 8.223e-01 0.00e+00 a 0 0 0 0 0 945 0.645 15.269 3.950 1 T 1.934e-01 0.00e+00 a 0 0 0 0 0 946 0.647 15.278 4.150 1 T 2.547e-01 0.00e+00 a 0 0 0 0 0 947 0.642 15.301 5.526 1 T 2.465e-01 0.00e+00 a 0 0 0 0 0 948 0.646 15.275 6.632 1 T 3.361e-01 0.00e+00 a 0 0 0 0 0 949 0.247 13.390 0.256 1 T 2.375e+01 0.00e+00 a 0 0 0 0 0 950 0.244 13.421 -0.155 1 T 6.586e-01 0.00e+00 a 0 0 0 0 0 951 0.247 13.370 1.121 1 T 3.131e-01 0.00e+00 a 0 0 0 0 0 952 0.251 13.370 1.579 1 T 1.896e-01 0.00e+00 a 0 0 0 0 0 953 0.250 13.382 1.815 1 T 3.762e-01 0.00e+00 a 0 0 0 0 0 954 0.249 13.267 3.993 1 T 1.475e-01 0.00e+00 a 0 0 0 0 0 955 0.249 13.459 4.366 1 T 1.749e-01 0.00e+00 a 0 0 0 0 0 956 0.245 13.388 7.213 1 T 2.902e-01 0.00e+00 a 0 0 0 0 0 957 0.624 15.365 2.988 1 T 1.767e-01 0.00e+00 a 0 0 0 0 0 958 2.072 17.170 2.072 1 T 5.730e+01 0.00e+00 a 0 0 0 0 0 959 1.250 17.913 3.927 1 T 1.563e+00 0.00e+00 a 0 0 0 0 0 960 0.342 24.545 9.222 1 T 2.578e-01 0.00e+00 a 0 0 0 0 0 961 1.800 18.624 8.156 1 T 9.550e-02 0.00e+00 a 0 0 0 0 0 962 1.802 18.611 9.077 1 T 1.156e-01 0.00e+00 a 0 0 0 0 0 963 1.819 18.600 3.422 1 T 1.243e-01 0.00e+00 a 0 0 0 0 0 964 1.799 18.492 2.923 1 T 1.037e-01 0.00e+00 a 0 0 0 0 0 965 1.818 18.614 2.625 1 T 1.228e-01 0.00e+00 a 0 0 0 0 0 966 1.188 17.294 4.640 1 T 9.030e-02 0.00e+00 a 0 0 0 0 0 967 1.187 17.294 6.324 1 T 1.167e-01 0.00e+00 a 0 0 0 0 0 968 1.272 17.766 0.457 1 T 2.392e-01 0.00e+00 a 0 0 0 0 0 969 1.273 17.872 -0.419 1 T 1.998e-01 0.00e+00 a 0 0 0 0 0 970 1.262 18.106 0.804 1 T 1.239e-01 0.00e+00 a 0 0 0 0 0 971 2.079 17.178 2.884 1 T 6.740e-01 0.00e+00 a 0 0 0 0 0 972 2.082 17.170 3.748 1 T 3.444e-01 0.00e+00 a 0 0 0 0 0 973 2.072 17.149 4.645 1 T 2.444e-01 0.00e+00 a 0 0 0 0 0 974 2.072 17.154 7.063 1 T 2.699e-01 0.00e+00 a 0 0 0 0 0 975 2.072 17.131 7.465 1 T 1.702e-01 0.00e+00 a 0 0 0 0 0 976 0.253 13.766 3.718 1 T 1.136e-01 0.00e+00 a 0 0 0 0 0 977 0.249 13.739 4.807 1 T 1.108e-01 0.00e+00 a 0 0 0 0 0 978 0.246 13.335 6.522 1 T 7.250e-02 0.00e+00 a 0 0 0 0 0 979 0.258 13.283 3.218 1 T 6.370e-02 0.00e+00 a 0 0 0 0 0 980 0.726 12.611 0.736 1 T 3.471e+01 0.00e+00 a 0 0 0 0 0 981 0.727 12.612 1.046 1 T 1.292e+00 0.00e+00 a 0 0 0 0 0 982 0.725 12.619 1.361 1 T 7.481e-01 0.00e+00 a 0 0 0 0 0 983 0.725 12.628 1.986 1 T 5.376e-01 0.00e+00 a 0 0 0 0 0 984 0.727 12.608 2.762 1 T 1.609e-01 0.00e+00 a 0 0 0 0 0 985 0.724 12.636 4.180 1 T 2.873e-01 0.00e+00 a 0 0 0 0 0 986 0.721 12.613 5.523 1 T 1.069e-01 0.00e+00 a 0 0 0 0 0 987 0.745 12.608 -0.931 1 T 1.174e-01 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 . . 14.0187 ppm . . . 4.77 . . 30532 1 2 . . C 13 C-aliphatic . . 85.0 ppm . . . 45.0 . . 30532 1 3 . . H 1 H . . 14.0187 ppm . . . 4.77 . . 30532 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 30532 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aromatic' _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 # INAME 1 H # INAME 2 C # INAME 3 h # CYANAFORMAT HCh 1 7.162 111.978 7.156 1 T 1.606e+00 0.00e+00 a 0 0 0 0 0 2 7.163 111.926 6.648 1 T 1.805e-01 0.00e+00 a 0 0 0 0 0 3 7.166 111.967 4.092 1 T 1.456e-01 0.00e+00 a 0 0 0 0 0 4 7.163 111.982 1.755 1 T 2.650e-01 0.00e+00 a 0 0 0 0 0 5 7.162 111.921 0.211 1 T 1.301e-01 0.00e+00 a 0 0 0 0 0 6 7.153 111.891 1.023 1 T 4.400e-02 0.00e+00 a 0 0 0 0 0 7 6.292 114.697 6.281 1 T 6.787e-01 0.00e+00 a 0 0 0 0 0 8 6.279 114.686 5.852 1 T 5.930e-02 0.00e+00 a 0 0 0 0 0 9 6.294 114.725 4.051 1 T 7.640e-02 0.00e+00 a 0 0 0 0 0 10 6.277 114.680 2.741 1 T 4.760e-02 0.00e+00 a 0 0 0 0 0 11 6.294 114.713 2.437 1 T 4.470e-02 0.00e+00 a 0 0 0 0 0 12 6.308 114.624 7.342 1 T 3.370e-02 0.00e+00 a 0 0 0 0 0 13 6.593 115.571 6.574 1 T 3.619e+00 0.00e+00 a 0 0 0 0 0 14 6.592 115.566 6.847 1 T 9.116e-01 0.00e+00 a 0 0 0 0 0 15 6.588 115.635 1.346 1 T 4.350e-02 0.00e+00 a 0 0 0 0 0 16 6.591 115.571 0.642 1 T 1.647e-01 0.00e+00 a 0 0 0 0 0 17 6.597 115.586 0.325 1 T 9.340e-02 0.00e+00 a 0 0 0 0 0 18 6.602 115.622 -1.193 1 T 5.010e-02 0.00e+00 a 0 0 0 0 0 19 6.792 116.575 6.780 1 T 1.134e+01 0.00e+00 a 0 0 0 0 0 20 6.787 116.876 4.267 1 T 9.340e-02 0.00e+00 a 0 0 0 0 0 21 6.784 116.878 2.886 1 T 1.091e-01 0.00e+00 a 0 0 0 0 0 22 7.551 118.286 6.541 1 T 1.136e-01 0.00e+00 a 0 0 0 0 0 23 7.555 116.778 7.546 1 T 5.052e-01 0.00e+00 a 0 0 0 0 0 24 7.554 117.720 7.545 1 T 3.664e-01 0.00e+00 a 0 0 0 0 0 25 7.556 116.844 3.279 1 T 6.010e-02 0.00e+00 a 0 0 0 0 0 26 6.653 119.843 6.638 1 T 5.784e-01 0.00e+00 a 0 0 0 0 0 27 6.651 119.896 7.148 1 T 1.112e-01 0.00e+00 a 0 0 0 0 0 28 6.651 119.929 3.248 1 T 5.820e-02 0.00e+00 a 0 0 0 0 0 29 6.656 119.914 1.746 1 T 6.580e-02 0.00e+00 a 0 0 0 0 0 30 6.646 119.963 0.271 1 T 6.180e-02 0.00e+00 a 0 0 0 0 0 31 6.657 120.027 2.708 1 T 3.870e-02 0.00e+00 a 0 0 0 0 0 32 6.649 119.904 4.090 1 T 4.150e-02 0.00e+00 a 0 0 0 0 0 33 7.435 123.791 7.429 1 T 3.707e+00 0.00e+00 a 0 0 0 0 0 34 7.432 123.762 5.447 1 T 4.320e-02 0.00e+00 a 0 0 0 0 0 35 7.434 123.791 4.643 1 T 1.539e-01 0.00e+00 a 0 0 0 0 0 36 7.432 123.714 3.275 1 T 6.910e-02 0.00e+00 a 0 0 0 0 0 37 7.433 123.704 3.059 1 T 9.610e-02 0.00e+00 a 0 0 0 0 0 38 7.432 123.728 0.198 1 T 4.860e-02 0.00e+00 a 0 0 0 0 0 39 7.028 126.014 7.013 1 T 1.406e+00 0.00e+00 a 0 0 0 0 0 40 7.027 126.020 7.410 1 T 3.006e-01 0.00e+00 a 0 0 0 0 0 41 7.025 125.990 4.598 1 T 9.760e-02 0.00e+00 a 0 0 0 0 0 42 7.021 126.006 3.158 1 T 6.460e-02 0.00e+00 a 0 0 0 0 0 43 7.022 126.022 2.912 1 T 3.490e-02 0.00e+00 a 0 0 0 0 0 44 7.029 125.811 1.979 1 T 3.840e-02 0.00e+00 a 0 0 0 0 0 45 7.031 125.997 1.143 1 T 8.880e-02 0.00e+00 a 0 0 0 0 0 46 6.447 127.353 6.440 1 T 1.851e-01 0.00e+00 a 0 0 0 0 0 47 6.446 127.306 6.996 1 T 5.290e-02 0.00e+00 a 0 0 0 0 0 48 6.445 127.241 4.715 1 T 5.180e-02 0.00e+00 a 0 0 0 0 0 49 5.255 127.901 5.247 1 T 3.199e+00 0.00e+00 a 0 0 0 0 0 50 5.261 127.882 2.935 1 T 1.811e-01 0.00e+00 a 0 0 0 0 0 51 5.258 127.904 2.471 1 T 1.924e-01 0.00e+00 a 0 0 0 0 0 52 5.256 127.920 1.650 1 T 7.730e-02 0.00e+00 a 0 0 0 0 0 53 5.256 127.803 1.385 1 T 8.920e-02 0.00e+00 a 0 0 0 0 0 54 5.255 127.875 0.660 1 T 6.100e-02 0.00e+00 a 0 0 0 0 0 55 6.990 127.889 7.001 1 T 5.066e-01 0.00e+00 a 0 0 0 0 0 56 6.989 127.775 6.458 1 T 9.430e-02 0.00e+00 a 0 0 0 0 0 57 6.979 127.855 7.694 1 T 3.450e-02 0.00e+00 a 0 0 0 0 0 58 6.991 127.820 3.298 1 T 5.080e-02 0.00e+00 a 0 0 0 0 0 59 6.986 127.887 0.379 1 T 1.066e-01 0.00e+00 a 0 0 0 0 0 60 7.110 127.847 7.066 1 T 5.909e-01 0.00e+00 a 0 0 0 0 0 61 7.108 127.806 6.464 1 T 4.040e-02 0.00e+00 a 0 0 0 0 0 62 7.121 127.845 7.717 1 T 3.860e-02 0.00e+00 a 0 0 0 0 0 63 7.118 127.833 5.782 1 T 5.160e-02 0.00e+00 a 0 0 0 0 0 64 7.109 128.000 5.147 1 T 3.340e-02 0.00e+00 a 0 0 0 0 0 65 7.118 127.828 3.261 1 T 4.750e-02 0.00e+00 a 0 0 0 0 0 66 7.112 127.822 0.375 1 T 1.077e-01 0.00e+00 a 0 0 0 0 0 67 7.297 128.999 7.288 1 T 6.146e-01 0.00e+00 a 0 0 0 0 0 68 7.300 128.804 7.046 1 T 1.142e-01 0.00e+00 a 0 0 0 0 0 69 7.294 129.055 6.255 1 T 3.270e-02 0.00e+00 a 0 0 0 0 0 70 7.291 129.068 5.338 1 T 3.370e-02 0.00e+00 a 0 0 0 0 0 71 7.295 128.831 3.266 1 T 6.340e-02 0.00e+00 a 0 0 0 0 0 72 7.302 129.033 2.840 1 T 7.050e-02 0.00e+00 a 0 0 0 0 0 73 7.296 128.870 1.172 1 T 6.000e-02 0.00e+00 a 0 0 0 0 0 74 7.294 128.835 0.331 1 T 4.130e-02 0.00e+00 a 0 0 0 0 0 75 7.700 129.338 7.358 1 T 1.081e-01 0.00e+00 a 0 0 0 0 0 76 7.719 129.626 7.708 1 T 7.799e-01 0.00e+00 a 0 0 0 0 0 77 7.719 128.978 7.057 1 T 1.650e-01 0.00e+00 a 0 0 0 0 0 78 7.723 129.647 3.145 1 T 1.133e-01 0.00e+00 a 0 0 0 0 0 79 6.869 129.967 6.852 1 T 2.823e+00 0.00e+00 a 0 0 0 0 0 80 6.869 129.957 6.582 1 T 7.956e-01 0.00e+00 a 0 0 0 0 0 81 6.875 129.931 4.161 1 T 7.220e-02 0.00e+00 a 0 0 0 0 0 82 6.871 129.994 3.881 1 T 1.045e-01 0.00e+00 a 0 0 0 0 0 83 6.858 129.976 3.390 1 T 1.782e-01 0.00e+00 a 0 0 0 0 0 84 6.864 129.992 3.192 1 T 1.683e-01 0.00e+00 a 0 0 0 0 0 85 6.875 129.978 0.702 1 T 1.095e-01 0.00e+00 a 0 0 0 0 0 86 6.859 129.993 0.286 1 T 1.192e-01 0.00e+00 a 0 0 0 0 0 87 7.438 129.626 1.151 1 T 5.130e-02 0.00e+00 a 0 0 0 0 0 88 5.781 137.097 5.777 1 T 2.927e+00 0.00e+00 a 0 0 0 0 0 89 5.779 137.114 7.081 1 T 1.975e-01 0.00e+00 a 0 0 0 0 0 90 5.781 136.294 7.614 1 T 6.250e-02 0.00e+00 a 0 0 0 0 0 91 5.781 137.091 5.126 1 T 5.610e-01 0.00e+00 a 0 0 0 0 0 92 5.781 137.117 4.259 1 T 5.384e-01 0.00e+00 a 0 0 0 0 0 93 5.776 136.880 3.772 1 T 5.460e-02 0.00e+00 a 0 0 0 0 0 94 5.782 137.084 1.099 1 T 4.509e-01 0.00e+00 a 0 0 0 0 0 95 5.782 137.106 0.374 1 T 7.270e-02 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 . . 14.0187 ppm . . . 4.77 . . 30532 2 2 . . C 13 C-aromatic . . 40.0 ppm . . . 120.0 . . 30532 2 3 . . H 1 H . . 14.0187 ppm . . . 4.77 . . 30532 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30532 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 1 _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 # INAME 1 H # INAME 2 N # INAME 3 h # CYANAFORMAT HNh 1 6.967 103.171 6.961 1 T 4.316e+02 0.00e+00 a 0 0 0 0 0 2 6.967 103.173 7.814 1 T 5.633e+01 0.00e+00 a 0 0 0 0 0 3 6.960 103.166 8.290 1 T 2.963e+01 0.00e+00 a 0 0 0 0 0 4 6.959 103.171 4.346 1 T 2.358e+01 0.00e+00 a 0 0 0 0 0 5 6.962 103.177 7.388 1 T 5.151e+00 0.00e+00 a 0 0 0 0 0 6 6.967 103.165 1.472 1 T 2.481e+01 0.00e+00 a 0 0 0 0 0 7 6.960 103.164 1.050 1 T 2.663e+01 0.00e+00 a 0 0 0 0 0 8 6.961 103.177 2.533 1 T 5.151e+00 0.00e+00 a 0 0 0 0 0 9 8.012 108.851 8.015 1 T 8.781e+02 0.00e+00 a 0 0 0 0 0 10 8.012 108.840 9.058 1 T 6.561e+00 0.00e+00 a 0 0 0 0 0 11 8.012 108.854 4.799 1 T 5.534e+01 0.00e+00 a 0 0 0 0 0 12 8.012 108.855 4.287 1 T 4.145e+01 0.00e+00 a 0 0 0 0 0 13 8.012 108.855 3.708 1 T 3.485e+01 0.00e+00 a 0 0 0 0 0 14 8.012 108.860 2.626 1 T 1.512e+01 0.00e+00 a 0 0 0 0 0 15 8.012 108.869 2.170 1 T 4.352e+00 0.00e+00 a 0 0 0 0 0 16 8.013 108.849 0.272 1 T 3.072e+01 0.00e+00 a 0 0 0 0 0 17 8.014 108.844 -0.177 1 T 3.939e+00 0.00e+00 a 0 0 0 0 0 18 8.810 108.908 8.815 1 T 3.327e+02 0.00e+00 a 0 0 0 0 0 19 8.809 108.911 9.587 1 T 2.162e+01 0.00e+00 a 0 0 0 0 0 20 8.810 108.911 7.564 1 T 6.770e+01 0.00e+00 a 0 0 0 0 0 21 8.810 108.895 4.784 1 T 7.503e+00 0.00e+00 a 0 0 0 0 0 22 8.811 108.904 4.326 1 T 1.877e+01 0.00e+00 a 0 0 0 0 0 23 8.810 108.903 2.142 1 T 7.369e+00 0.00e+00 a 0 0 0 0 0 24 8.810 108.903 1.483 1 T 7.369e+00 0.00e+00 a 0 0 0 0 0 25 8.811 108.891 1.105 1 T 9.501e+00 0.00e+00 a 0 0 0 0 0 26 8.811 108.891 1.105 1 T 9.501e+00 0.00e+00 a 0 0 0 0 0 27 7.674 108.887 7.668 1 T 4.060e+02 0.00e+00 a 0 0 0 0 0 28 7.674 108.892 8.187 1 T 3.542e+01 0.00e+00 a 0 0 0 0 0 29 7.671 108.915 8.847 1 T 4.490e+00 0.00e+00 a 0 0 0 0 0 30 7.673 108.859 6.521 1 T 2.916e+00 0.00e+00 a 0 0 0 0 0 31 7.674 108.892 4.572 1 T 1.575e+01 0.00e+00 a 0 0 0 0 0 32 7.674 108.887 3.899 1 T 1.189e+02 0.00e+00 a 0 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0 0 254 8.380 120.120 8.381 1 T 4.200e+02 0.00e+00 a 0 0 0 0 0 255 8.377 120.119 9.371 1 T 2.123e+01 0.00e+00 a 0 0 0 0 0 256 8.376 120.129 7.405 1 T 6.037e+00 0.00e+00 a 0 0 0 0 0 257 8.377 120.111 3.829 1 T 5.247e+01 0.00e+00 a 0 0 0 0 0 258 8.379 120.115 2.370 1 T 9.703e+00 0.00e+00 a 0 0 0 0 0 259 8.378 120.117 1.940 1 T 2.525e+01 0.00e+00 a 0 0 0 0 0 260 8.380 120.154 1.258 1 T 2.002e+00 0.00e+00 a 0 0 0 0 0 261 8.376 120.113 4.676 1 T 1.849e+01 0.00e+00 a 0 0 0 0 0 262 8.379 120.129 5.458 1 T 3.037e+00 0.00e+00 a 0 0 0 0 0 263 8.551 120.218 8.550 1 T 3.661e+02 0.00e+00 a 0 0 0 0 0 264 8.553 120.251 7.737 1 T 4.176e+00 0.00e+00 a 0 0 0 0 0 265 8.548 120.211 5.735 1 T 3.024e+00 0.00e+00 a 0 0 0 0 0 266 8.550 120.218 4.829 1 T 3.501e+01 0.00e+00 a 0 0 0 0 0 267 8.551 120.218 4.234 1 T 4.871e+01 0.00e+00 a 0 0 0 0 0 268 8.551 120.215 2.894 1 T 1.378e+01 0.00e+00 a 0 0 0 0 0 269 8.551 120.222 2.474 1 T 2.542e+01 0.00e+00 a 0 0 0 0 0 270 8.551 120.211 1.188 1 T 1.427e+01 0.00e+00 a 0 0 0 0 0 271 8.101 120.633 4.673 1 T 8.049e+00 0.00e+00 a 0 0 0 0 0 272 8.101 120.638 8.098 1 T 9.361e+02 0.00e+00 a 0 0 0 0 0 273 8.101 120.645 3.937 1 T 5.278e+01 0.00e+00 a 0 0 0 0 0 274 8.101 120.644 3.044 1 T 3.683e+01 0.00e+00 a 0 0 0 0 0 275 8.101 120.661 1.818 1 T 4.418e+00 0.00e+00 a 0 0 0 0 0 276 8.101 120.646 1.252 1 T 1.665e+02 0.00e+00 a 0 0 0 0 0 277 8.102 120.656 0.365 1 T 2.149e+00 0.00e+00 a 0 0 0 0 0 278 8.470 120.862 9.142 1 T 3.856e+01 0.00e+00 a 0 0 0 0 0 279 8.470 120.860 8.473 1 T 4.905e+02 0.00e+00 a 0 0 0 0 0 280 8.470 120.861 7.347 1 T 4.360e+01 0.00e+00 a 0 0 0 0 0 281 8.470 120.862 6.514 1 T 1.701e+01 0.00e+00 a 0 0 0 0 0 282 8.474 120.849 4.774 1 T 1.778e+00 0.00e+00 a 0 0 0 0 0 283 8.470 120.860 3.335 1 T 2.299e+01 0.00e+00 a 0 0 0 0 0 284 8.470 120.860 2.732 1 T 4.996e+01 0.00e+00 a 0 0 0 0 0 285 8.470 120.860 1.702 1 T 6.882e+01 0.00e+00 a 0 0 0 0 0 286 8.470 120.860 0.801 1 T 2.600e+01 0.00e+00 a 0 0 0 0 0 287 8.470 120.855 0.404 1 T 1.130e+01 0.00e+00 a 0 0 0 0 0 288 7.629 120.882 7.624 1 T 6.904e+02 0.00e+00 a 0 0 0 0 0 289 7.628 120.867 8.256 1 T 4.042e+01 0.00e+00 a 0 0 0 0 0 290 7.628 120.864 9.143 1 T 4.084e+01 0.00e+00 a 0 0 0 0 0 291 7.629 120.891 4.045 1 T 4.080e+01 0.00e+00 a 0 0 0 0 0 292 7.630 120.902 3.585 1 T 1.607e+01 0.00e+00 a 0 0 0 0 0 293 7.633 120.904 2.880 1 T 3.752e+00 0.00e+00 a 0 0 0 0 0 294 7.629 120.885 2.223 1 T 1.125e+02 0.00e+00 a 0 0 0 0 0 295 7.629 120.889 1.676 1 T 3.230e+01 0.00e+00 a 0 0 0 0 0 296 7.629 120.875 0.826 1 T 4.493e+00 0.00e+00 a 0 0 0 0 0 297 7.353 121.202 7.351 1 T 5.320e+02 0.00e+00 a 0 0 0 0 0 298 7.355 121.203 6.924 1 T 4.568e+01 0.00e+00 a 0 0 0 0 0 299 7.353 121.203 8.467 1 T 4.568e+01 0.00e+00 a 0 0 0 0 0 300 7.354 121.199 0.397 1 T 1.605e+01 0.00e+00 a 0 0 0 0 0 301 7.356 121.217 9.139 1 T 5.168e+00 0.00e+00 a 0 0 0 0 0 302 7.353 121.204 3.604 1 T 3.709e+01 0.00e+00 a 0 0 0 0 0 303 7.354 121.201 1.730 1 T 1.063e+02 0.00e+00 a 0 0 0 0 0 304 7.354 121.200 0.850 1 T 8.656e+01 0.00e+00 a 0 0 0 0 0 305 7.354 121.199 2.679 1 T 1.605e+01 0.00e+00 a 0 0 0 0 0 306 7.353 121.199 1.234 1 T 1.605e+01 0.00e+00 a 0 0 0 0 0 307 7.354 121.199 3.041 1 T 1.605e+01 0.00e+00 a 0 0 0 0 0 308 8.842 121.006 8.836 1 T 6.018e+02 0.00e+00 a 0 0 0 0 0 309 8.842 121.011 8.257 1 T 4.218e+01 0.00e+00 a 0 0 0 0 0 310 8.842 121.009 7.394 1 T 3.310e+01 0.00e+00 a 0 0 0 0 0 311 8.840 121.008 6.885 1 T 3.532e+00 0.00e+00 a 0 0 0 0 0 312 8.841 121.000 6.511 1 T 5.080e+00 0.00e+00 a 0 0 0 0 0 313 8.843 120.999 4.333 1 T 3.561e+01 0.00e+00 a 0 0 0 0 0 314 8.842 121.005 2.878 1 T 6.476e+01 0.00e+00 a 0 0 0 0 0 315 8.845 120.981 1.857 1 T 4.200e+00 0.00e+00 a 0 0 0 0 0 316 8.843 121.005 2.619 1 T 6.476e+01 0.00e+00 a 0 0 0 0 0 317 9.588 121.056 9.587 1 T 4.860e+02 0.00e+00 a 0 0 0 0 0 318 9.589 121.062 8.809 1 T 2.985e+01 0.00e+00 a 0 0 0 0 0 319 9.591 121.073 7.848 1 T 1.078e+01 0.00e+00 a 0 0 0 0 0 320 9.589 121.059 7.549 1 T 6.931e+00 0.00e+00 a 0 0 0 0 0 321 9.589 121.057 4.355 1 T 5.902e+01 0.00e+00 a 0 0 0 0 0 322 9.588 121.054 4.029 1 T 6.346e+01 0.00e+00 a 0 0 0 0 0 323 9.589 121.058 1.831 1 T 7.691e+01 0.00e+00 a 0 0 0 0 0 324 9.587 121.057 1.472 1 T 3.674e+00 0.00e+00 a 0 0 0 0 0 325 9.587 121.057 0.725 1 T 3.674e+00 0.00e+00 a 0 0 0 0 0 326 8.255 121.418 8.258 1 T 5.199e+02 0.00e+00 a 0 0 0 0 0 327 8.255 121.417 7.625 1 T 4.154e+01 0.00e+00 a 0 0 0 0 0 328 8.255 121.419 9.088 1 T 3.775e+01 0.00e+00 a 0 0 0 0 0 329 8.253 121.414 6.915 1 T 8.091e+00 0.00e+00 a 0 0 0 0 0 330 8.254 121.423 6.524 1 T 4.926e+00 0.00e+00 a 0 0 0 0 0 331 8.255 121.422 4.212 1 T 2.972e+01 0.00e+00 a 0 0 0 0 0 332 8.255 121.418 3.352 1 T 7.062e+01 0.00e+00 a 0 0 0 0 0 333 8.255 121.419 2.237 1 T 5.024e+01 0.00e+00 a 0 0 0 0 0 334 8.255 121.437 1.785 1 T 6.980e+00 0.00e+00 a 0 0 0 0 0 335 8.256 121.426 0.748 1 T 5.546e+00 0.00e+00 a 0 0 0 0 0 336 8.255 121.407 0.369 1 T 2.106e+00 0.00e+00 a 0 0 0 0 0 337 8.675 121.984 8.679 1 T 4.548e+02 0.00e+00 a 0 0 0 0 0 338 8.675 121.984 8.098 1 T 2.860e+01 0.00e+00 a 0 0 0 0 0 339 8.675 121.983 7.096 1 T 1.761e+01 0.00e+00 a 0 0 0 0 0 340 8.675 121.984 4.680 1 T 8.000e+01 0.00e+00 a 0 0 0 0 0 341 8.682 121.992 3.945 1 T 2.498e+00 0.00e+00 a 0 0 0 0 0 342 8.675 121.984 3.043 1 T 9.600e+01 0.00e+00 a 0 0 0 0 0 343 8.680 121.999 2.074 1 T 1.588e+00 0.00e+00 a 0 0 0 0 0 344 8.675 121.985 1.198 1 T 8.818e+01 0.00e+00 a 0 0 0 0 0 345 8.679 122.051 0.398 1 T 1.693e+00 0.00e+00 a 0 0 0 0 0 346 8.916 122.305 8.921 1 T 3.504e+02 0.00e+00 a 0 0 0 0 0 347 8.916 122.305 7.763 1 T 2.055e+00 0.00e+00 a 0 0 0 0 0 348 8.916 122.285 7.090 1 T 6.326e+00 0.00e+00 a 0 0 0 0 0 349 8.916 122.305 5.397 1 T 9.134e+01 0.00e+00 a 0 0 0 0 0 350 8.921 122.283 4.311 1 T 2.131e+00 0.00e+00 a 0 0 0 0 0 351 8.918 122.294 3.333 1 T 1.641e+01 0.00e+00 a 0 0 0 0 0 352 8.919 122.297 2.874 1 T 7.322e+00 0.00e+00 a 0 0 0 0 0 353 8.917 122.305 1.907 1 T 3.814e+01 0.00e+00 a 0 0 0 0 0 354 8.922 122.280 1.089 1 T 6.914e+00 0.00e+00 a 0 0 0 0 0 355 8.922 122.288 0.401 1 T 2.721e+00 0.00e+00 a 0 0 0 0 0 356 9.061 123.475 9.056 1 T 5.900e+02 0.00e+00 a 0 0 0 0 0 357 9.089 122.854 8.260 1 T 6.908e+01 0.00e+00 a 0 0 0 0 0 358 9.089 122.876 7.628 1 T 5.201e+00 0.00e+00 a 0 0 0 0 0 359 9.088 122.856 6.894 1 T 1.480e+01 0.00e+00 a 0 0 0 0 0 360 9.089 122.853 4.184 1 T 3.529e+01 0.00e+00 a 0 0 0 0 0 361 9.088 122.853 3.929 1 T 3.529e+01 0.00e+00 a 0 0 0 0 0 362 9.088 122.852 3.416 1 T 4.296e+01 0.00e+00 a 0 0 0 0 0 363 9.088 122.853 1.809 1 T 1.010e+02 0.00e+00 a 0 0 0 0 0 364 9.088 122.845 2.891 1 T 5.468e+00 0.00e+00 a 0 0 0 0 0 365 9.089 122.845 0.306 1 T 5.468e+00 0.00e+00 a 0 0 0 0 0 366 9.088 122.845 0.765 1 T 5.468e+00 0.00e+00 a 0 0 0 0 0 367 8.082 122.923 8.078 1 T 5.571e+02 0.00e+00 a 0 0 0 0 0 368 8.082 122.924 5.103 1 T 1.773e+01 0.00e+00 a 0 0 0 0 0 369 8.082 122.923 4.437 1 T 1.163e+02 0.00e+00 a 0 0 0 0 0 370 8.081 122.925 1.432 1 T 3.075e+01 0.00e+00 a 0 0 0 0 0 371 8.082 122.925 1.707 1 T 3.075e+01 0.00e+00 a 0 0 0 0 0 372 8.082 122.920 0.855 1 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1 T 2.005e+01 0.00e+00 a 0 0 0 0 0 390 9.149 123.159 1.684 1 T 8.408e+01 0.00e+00 a 0 0 0 0 0 391 9.149 123.174 2.232 1 T 4.926e+00 0.00e+00 a 0 0 0 0 0 392 9.148 123.158 0.589 1 T 2.389e+01 0.00e+00 a 0 0 0 0 0 393 9.149 123.158 0.885 1 T 2.389e+01 0.00e+00 a 0 0 0 0 0 394 9.148 123.177 6.638 1 T 5.948e+00 0.00e+00 a 0 0 0 0 0 395 7.806 123.683 7.811 1 T 4.779e+02 0.00e+00 a 0 0 0 0 0 396 7.807 123.683 6.959 1 T 8.258e+01 0.00e+00 a 0 0 0 0 0 397 7.806 123.693 6.356 1 T 4.580e+00 0.00e+00 a 0 0 0 0 0 398 7.807 123.693 7.382 1 T 4.580e+00 0.00e+00 a 0 0 0 0 0 399 7.806 123.682 4.117 1 T 1.038e+02 0.00e+00 a 0 0 0 0 0 400 7.806 123.702 2.893 1 T 2.268e+00 0.00e+00 a 0 0 0 0 0 401 7.812 123.649 2.513 1 T 1.740e+00 0.00e+00 a 0 0 0 0 0 402 7.806 123.681 1.171 1 T 3.612e+01 0.00e+00 a 0 0 0 0 0 403 7.806 123.673 1.808 1 T 8.806e+00 0.00e+00 a 0 0 0 0 0 404 7.217 123.961 7.209 1 T 6.207e+02 0.00e+00 a 0 0 0 0 0 405 7.217 123.959 8.291 1 T 7.390e+01 0.00e+00 a 0 0 0 0 0 406 7.211 123.957 4.701 1 T 2.984e+00 0.00e+00 a 0 0 0 0 0 407 7.217 123.961 3.995 1 T 5.872e+01 0.00e+00 a 0 0 0 0 0 408 7.217 123.958 3.082 1 T 3.427e+01 0.00e+00 a 0 0 0 0 0 409 7.216 123.968 1.829 1 T 7.481e+00 0.00e+00 a 0 0 0 0 0 410 7.217 123.961 1.254 1 T 4.962e+01 0.00e+00 a 0 0 0 0 0 411 7.217 123.960 0.394 1 T 8.248e+01 0.00e+00 a 0 0 0 0 0 412 9.061 123.477 4.566 1 T 9.863e+01 0.00e+00 a 0 0 0 0 0 413 9.063 123.482 2.641 1 T 2.189e+01 0.00e+00 a 0 0 0 0 0 414 9.065 123.482 2.170 1 T 2.189e+01 0.00e+00 a 0 0 0 0 0 415 9.065 123.489 1.600 1 T 8.559e+00 0.00e+00 a 0 0 0 0 0 416 9.064 123.489 1.129 1 T 1.856e+01 0.00e+00 a 0 0 0 0 0 417 9.065 123.525 8.077 1 T 4.635e+00 0.00e+00 a 0 0 0 0 0 418 9.065 123.502 0.739 1 T 1.152e+01 0.00e+00 a 0 0 0 0 0 419 9.065 123.525 0.267 1 T 4.635e+00 0.00e+00 a 0 0 0 0 0 420 8.525 125.173 8.517 1 T 3.950e+02 0.00e+00 a 0 0 0 0 0 421 8.539 124.570 5.936 1 T 2.609e+00 0.00e+00 a 0 0 0 0 0 422 8.541 124.572 5.513 1 T 4.378e+00 0.00e+00 a 0 0 0 0 0 423 8.525 125.183 4.565 1 T 1.180e+02 0.00e+00 a 0 0 0 0 0 424 8.540 124.573 3.856 1 T 3.362e+01 0.00e+00 a 0 0 0 0 0 425 8.541 124.573 4.373 1 T 3.362e+01 0.00e+00 a 0 0 0 0 0 426 8.539 124.512 2.017 1 T 6.497e+00 0.00e+00 a 0 0 0 0 0 427 8.538 124.521 0.913 1 T 2.710e+00 0.00e+00 a 0 0 0 0 0 428 8.540 124.521 1.241 1 T 7.710e+00 0.00e+00 a 0 0 0 0 0 429 8.540 124.553 0.294 1 T 1.601e+01 0.00e+00 a 0 0 0 0 0 430 8.540 124.549 -0.128 1 T 1.027e+01 0.00e+00 a 0 0 0 0 0 431 7.977 124.879 7.973 1 T 3.577e+02 0.00e+00 a 0 0 0 0 0 432 7.979 124.898 5.435 1 T 1.132e+01 0.00e+00 a 0 0 0 0 0 433 7.977 124.880 4.661 1 T 6.387e+01 0.00e+00 a 0 0 0 0 0 434 7.980 124.880 3.800 1 T 5.683e+00 0.00e+00 a 0 0 0 0 0 435 7.976 124.875 1.882 1 T 3.881e+01 0.00e+00 a 0 0 0 0 0 436 7.976 124.888 0.442 1 T 6.768e+00 0.00e+00 a 0 0 0 0 0 437 8.525 125.184 2.792 1 T 4.763e+01 0.00e+00 a 0 0 0 0 0 438 8.525 125.186 2.484 1 T 4.571e+01 0.00e+00 a 0 0 0 0 0 439 8.526 125.205 1.467 1 T 3.827e+00 0.00e+00 a 0 0 0 0 0 440 8.524 125.205 4.078 1 T 3.827e+00 0.00e+00 a 0 0 0 0 0 441 8.526 125.205 6.332 1 T 3.827e+00 0.00e+00 a 0 0 0 0 0 442 9.373 125.782 9.374 1 T 4.133e+02 0.00e+00 a 0 0 0 0 0 443 9.372 125.767 8.391 1 T 3.141e+01 0.00e+00 a 0 0 0 0 0 444 9.371 125.772 7.377 1 T 2.222e+01 0.00e+00 a 0 0 0 0 0 445 9.372 125.780 5.427 1 T 7.910e+01 0.00e+00 a 0 0 0 0 0 446 9.371 125.773 4.855 1 T 1.644e+01 0.00e+00 a 0 0 0 0 0 447 9.371 125.781 3.827 1 T 5.346e+00 0.00e+00 a 0 0 0 0 0 448 9.371 125.758 1.892 1 T 1.926e+01 0.00e+00 a 0 0 0 0 0 449 9.372 125.779 1.271 1 T 2.227e+01 0.00e+00 a 0 0 0 0 0 450 9.377 125.796 0.422 1 T 5.168e+00 0.00e+00 a 0 0 0 0 0 451 9.370 125.796 7.980 1 T 5.168e+00 0.00e+00 a 0 0 0 0 0 452 7.567 125.785 7.564 1 T 5.632e+02 0.00e+00 a 0 0 0 0 0 453 7.567 125.784 8.815 1 T 1.207e+02 0.00e+00 a 0 0 0 0 0 454 7.566 125.770 9.586 1 T 8.389e+00 0.00e+00 a 0 0 0 0 0 455 7.567 125.787 4.121 1 T 3.611e+01 0.00e+00 a 0 0 0 0 0 456 7.566 125.787 4.773 1 T 6.114e+00 0.00e+00 a 0 0 0 0 0 457 7.567 125.786 1.501 1 T 5.470e+01 0.00e+00 a 0 0 0 0 0 458 7.566 125.779 0.792 1 T 1.005e+01 0.00e+00 a 0 0 0 0 0 459 7.567 125.787 4.403 1 T 3.611e+01 0.00e+00 a 0 0 0 0 0 460 9.389 126.549 9.386 1 T 2.631e+02 0.00e+00 a 0 0 0 0 0 461 9.389 126.549 7.336 1 T 1.508e+01 0.00e+00 a 0 0 0 0 0 462 9.389 126.546 4.743 1 T 1.124e+01 0.00e+00 a 0 0 0 0 0 463 9.390 126.575 3.335 1 T 5.950e+00 0.00e+00 a 0 0 0 0 0 464 9.393 126.551 9.041 1 T 1.686e+01 0.00e+00 a 0 0 0 0 0 465 9.389 126.551 2.885 1 T 1.686e+01 0.00e+00 a 0 0 0 0 0 466 9.389 126.557 1.174 1 T 2.004e+01 0.00e+00 a 0 0 0 0 0 467 9.393 126.550 3.842 1 T 1.783e+00 0.00e+00 a 0 0 0 0 0 468 9.389 126.550 0.435 1 T 5.783e+00 0.00e+00 a 0 0 0 0 0 469 8.623 126.711 8.619 1 T 3.612e+02 0.00e+00 a 0 0 0 0 0 470 8.622 126.715 5.528 1 T 1.810e+01 0.00e+00 a 0 0 0 0 0 471 8.651 126.802 5.822 1 T 1.037e+01 0.00e+00 a 0 0 0 0 0 472 8.654 126.798 5.176 1 T 7.305e+01 0.00e+00 a 0 0 0 0 0 473 8.622 126.709 4.189 1 T 9.873e+01 0.00e+00 a 0 0 0 0 0 474 8.623 126.707 1.998 1 T 1.039e+01 0.00e+00 a 0 0 0 0 0 475 8.654 126.784 1.919 1 T 1.438e+01 0.00e+00 a 0 0 0 0 0 476 8.622 126.711 1.453 1 T 3.840e+01 0.00e+00 a 0 0 0 0 0 477 8.654 126.708 0.764 1 T 5.024e+01 0.00e+00 a 0 0 0 0 0 478 8.623 126.708 0.731 1 T 5.024e+01 0.00e+00 a 0 0 0 0 0 479 8.655 126.796 0.390 1 T 1.639e+01 0.00e+00 a 0 0 0 0 0 480 8.655 126.790 -1.150 1 T 1.632e+01 0.00e+00 a 0 0 0 0 0 481 9.218 127.030 9.224 1 T 2.490e+02 0.00e+00 a 0 0 0 0 0 482 9.218 127.074 8.623 1 T 4.567e+00 0.00e+00 a 0 0 0 0 0 483 9.217 127.047 8.254 1 T 3.831e+00 0.00e+00 a 0 0 0 0 0 484 9.218 127.032 4.880 1 T 7.106e+01 0.00e+00 a 0 0 0 0 0 485 9.218 127.023 4.192 1 T 1.046e+01 0.00e+00 a 0 0 0 0 0 486 9.222 127.023 5.272 1 T 1.046e+01 0.00e+00 a 0 0 0 0 0 487 9.220 127.014 3.202 1 T 4.679e+00 0.00e+00 a 0 0 0 0 0 488 9.218 127.029 1.993 1 T 3.484e+01 0.00e+00 a 0 0 0 0 0 489 9.217 127.030 1.379 1 T 1.466e+01 0.00e+00 a 0 0 0 0 0 490 9.218 127.032 0.804 1 T 2.271e+01 0.00e+00 a 0 0 0 0 0 491 9.218 127.032 0.354 1 T 2.267e+01 0.00e+00 a 0 0 0 0 0 492 9.219 127.051 -1.159 1 T 4.681e+00 0.00e+00 a 0 0 0 0 0 493 9.326 127.960 9.329 1 T 3.394e+02 0.00e+00 a 0 0 0 0 0 494 9.326 127.972 8.149 1 T 4.123e+00 0.00e+00 a 0 0 0 0 0 495 9.325 127.959 7.495 1 T 2.329e+01 0.00e+00 a 0 0 0 0 0 496 9.325 127.964 5.514 1 T 1.470e+01 0.00e+00 a 0 0 0 0 0 497 9.326 127.960 4.711 1 T 8.931e+01 0.00e+00 a 0 0 0 0 0 498 9.326 127.960 3.131 1 T 4.800e+01 0.00e+00 a 0 0 0 0 0 499 9.326 127.958 2.027 1 T 1.859e+01 0.00e+00 a 0 0 0 0 0 500 9.327 127.944 1.185 1 T 1.817e+00 0.00e+00 a 0 0 0 0 0 501 7.704 128.687 7.710 1 T 3.260e+02 0.00e+00 a 0 0 0 0 0 502 7.716 128.663 8.525 1 T 6.626e+00 0.00e+00 a 0 0 0 0 0 503 7.702 128.693 5.731 1 T 9.363e+00 0.00e+00 a 0 0 0 0 0 504 7.703 128.689 4.937 1 T 5.432e+01 0.00e+00 a 0 0 0 0 0 505 7.700 128.687 4.561 1 T 1.425e+01 0.00e+00 a 0 0 0 0 0 506 7.714 128.700 4.146 1 T 2.023e+00 0.00e+00 a 0 0 0 0 0 507 7.711 128.813 3.749 1 T 2.545e+00 0.00e+00 a 0 0 0 0 0 508 7.703 128.691 2.542 1 T 2.671e+01 0.00e+00 a 0 0 0 0 0 509 7.703 128.691 2.268 1 T 1.671e+01 0.00e+00 a 0 0 0 0 0 510 7.715 128.677 1.040 1 T 2.033e+00 0.00e+00 a 0 0 0 0 0 511 8.888 129.373 8.894 1 T 3.841e+02 0.00e+00 a 0 0 0 0 0 512 8.887 129.369 8.255 1 T 1.131e+01 0.00e+00 a 0 0 0 0 0 513 8.887 129.376 7.850 1 T 9.817e+00 0.00e+00 a 0 0 0 0 0 514 8.889 129.370 7.188 1 T 1.881e+00 0.00e+00 a 0 0 0 0 0 515 8.888 129.371 5.295 1 T 1.821e+01 0.00e+00 a 0 0 0 0 0 516 8.900 129.393 4.735 1 T 2.845e+00 0.00e+00 a 0 0 0 0 0 517 8.888 129.373 4.005 1 T 1.067e+02 0.00e+00 a 0 0 0 0 0 518 8.888 129.372 3.004 1 T 1.966e+01 0.00e+00 a 0 0 0 0 0 519 8.888 129.373 2.537 1 T 1.912e+01 0.00e+00 a 0 0 0 0 0 520 8.888 129.370 0.710 1 T 2.533e+01 0.00e+00 a 0 0 0 0 0 521 8.900 129.373 0.007 1 T 1.521e+00 0.00e+00 a 0 0 0 0 0 522 8.894 129.385 1.217 1 T 4.045e+00 0.00e+00 a 0 0 0 0 0 523 7.859 133.438 7.853 1 T 4.768e+02 0.00e+00 a 0 0 0 0 0 524 7.872 133.451 9.579 1 T 3.207e+00 0.00e+00 a 0 0 0 0 0 525 7.859 133.443 4.755 1 T 4.168e+01 0.00e+00 a 0 0 0 0 0 526 7.859 133.442 3.954 1 T 3.742e+01 0.00e+00 a 0 0 0 0 0 527 7.859 133.442 4.330 1 T 3.742e+01 0.00e+00 a 0 0 0 0 0 528 7.860 133.449 2.998 1 T 7.902e+00 0.00e+00 a 0 0 0 0 0 529 7.859 133.443 2.087 1 T 4.963e+01 0.00e+00 a 0 0 0 0 0 530 7.860 133.447 1.244 1 T 2.459e+01 0.00e+00 a 0 0 0 0 0 531 7.863 133.509 0.761 1 T 1.893e+00 0.00e+00 a 0 0 0 0 0 532 10.414 131.295 10.416 1 T 2.251e+02 0.00e+00 a 0 0 0 0 0 533 10.415 131.290 9.145 1 T 6.184e+00 0.00e+00 a 0 0 0 0 0 534 10.415 131.290 8.958 1 T 6.184e+00 0.00e+00 a 0 0 0 0 0 535 10.414 131.296 7.749 1 T 2.220e+01 0.00e+00 a 0 0 0 0 0 536 10.415 131.291 7.397 1 T 3.355e+00 0.00e+00 a 0 0 0 0 0 537 10.415 131.291 7.077 1 T 3.355e+00 0.00e+00 a 0 0 0 0 0 538 10.414 131.296 5.481 1 T 7.497e+01 0.00e+00 a 0 0 0 0 0 539 10.413 131.293 4.886 1 T 1.039e+01 0.00e+00 a 0 0 0 0 0 540 10.420 131.412 3.765 1 T 1.961e+00 0.00e+00 a 0 0 0 0 0 541 10.414 131.295 3.200 1 T 2.978e+01 0.00e+00 a 0 0 0 0 0 542 10.413 131.329 1.936 1 T 4.795e+00 0.00e+00 a 0 0 0 0 0 543 10.414 131.290 0.996 1 T 2.107e+01 0.00e+00 a 0 0 0 0 0 544 10.413 131.284 0.361 1 T 4.746e+00 0.00e+00 a 0 0 0 0 0 545 10.468 130.342 10.467 1 T 8.818e+02 0.00e+00 a 0 0 0 0 0 546 10.467 130.369 8.021 1 T 1.141e+01 0.00e+00 a 0 0 0 0 0 547 10.463 130.287 9.274 1 T 3.511e+00 0.00e+00 a 0 0 0 0 0 548 10.466 130.346 7.173 1 T 7.218e+01 0.00e+00 a 0 0 0 0 0 549 10.468 130.346 7.489 1 T 7.218e+01 0.00e+00 a 0 0 0 0 0 550 10.469 130.318 6.682 1 T 3.430e+00 0.00e+00 a 0 0 0 0 0 551 10.466 130.309 4.707 1 T 2.591e+00 0.00e+00 a 0 0 0 0 0 552 10.466 130.266 4.184 1 T 3.527e+00 0.00e+00 a 0 0 0 0 0 553 10.468 130.391 1.746 1 T 1.164e+01 0.00e+00 a 0 0 0 0 0 554 10.468 130.430 1.060 1 T 6.988e+00 0.00e+00 a 0 0 0 0 0 555 10.468 130.362 0.272 1 T 3.413e+01 0.00e+00 a 0 0 0 0 0 556 10.468 130.426 -0.153 1 T 6.061e+00 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 . . 14.0187 ppm . . . 4.77 . . 30532 3 2 . . N 15 N . aliased 35 ppm . . . 117.5 . . 30532 3 3 . . H 1 H . . 14.0187 ppm . . . 4.77 . . 30532 3 stop_ save_