data_30310 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30310 _Entry.Title ; Solution Structure of XPH2, a Hybrid Sequence of Xfaso 1 and Pfl 6, Two Cro Proteins With Different Folds ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-22 _Entry.Accession_date 2017-06-22 _Entry.Last_release_date 2017-08-14 _Entry.Original_release_date 2017-08-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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_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 V. Kumirov V. K. . . 30310 2 E. Dykstra E. M. . . 30310 3 M. Cordes M. H. . . 30310 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'conformational switch' . 30310 'disulfide bond' . 30310 helix-turn-helix . 30310 'metamorphic protein' . 30310 'structural evolution' . 30310 'transcription factor' . 30310 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30310 spectral_peak_list 2 30310 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 227 30310 '15N chemical shifts' 64 30310 '1H chemical shifts' 416 30310 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 . . 2019-05-09 2017-06-22 update BMRB 'update entry citation' 30310 1 . . 2018-07-03 2017-06-22 original author 'original release' 30310 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5W8Z 'BMRB Entry Tracking System' 30310 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30310 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30051937 _Citation.Full_citation . _Citation.Title ; Multistep mutational transformation of a protein fold through structural intermediates ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 27 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _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 1767 _Citation.Page_last 1779 _Citation.Year 2018 _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 V. Kumirov V. K. . . 30310 1 2 E. Dykstra E. M. . . 30310 1 3 B. Hall B. M. . . 30310 1 4 W. Anderson W. J. . . 30310 1 5 T. Szyszka T. N. . . 30310 1 6 M. Cordes M. H. . . 30310 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30310 _Assembly.ID 1 _Assembly.Name XPH2 _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 . . . . . . 30310 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30310 _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 ; MKKIPLSKYLEEHGTQSALA AALGVNQSAISQMVRAGRCI DIELYTDGRVECRELRPDVF GALEHHHHHH ; _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 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7887.996 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 30310 1 2 . LYS . 30310 1 3 . LYS . 30310 1 4 . ILE . 30310 1 5 . PRO . 30310 1 6 . LEU . 30310 1 7 . SER . 30310 1 8 . LYS . 30310 1 9 . TYR . 30310 1 10 . LEU . 30310 1 11 . GLU . 30310 1 12 . GLU . 30310 1 13 . HIS . 30310 1 14 . GLY . 30310 1 15 . THR . 30310 1 16 . GLN . 30310 1 17 . SER . 30310 1 18 . ALA . 30310 1 19 . LEU . 30310 1 20 . ALA . 30310 1 21 . ALA . 30310 1 22 . ALA . 30310 1 23 . LEU . 30310 1 24 . GLY . 30310 1 25 . VAL . 30310 1 26 . ASN . 30310 1 27 . GLN . 30310 1 28 . SER . 30310 1 29 . ALA . 30310 1 30 . ILE . 30310 1 31 . SER . 30310 1 32 . GLN . 30310 1 33 . MET . 30310 1 34 . VAL . 30310 1 35 . ARG . 30310 1 36 . ALA . 30310 1 37 . GLY . 30310 1 38 . ARG . 30310 1 39 . CYS . 30310 1 40 . ILE . 30310 1 41 . ASP . 30310 1 42 . ILE . 30310 1 43 . GLU . 30310 1 44 . LEU . 30310 1 45 . TYR . 30310 1 46 . THR . 30310 1 47 . ASP . 30310 1 48 . GLY . 30310 1 49 . ARG . 30310 1 50 . VAL . 30310 1 51 . GLU . 30310 1 52 . CYS . 30310 1 53 . ARG . 30310 1 54 . GLU . 30310 1 55 . LEU . 30310 1 56 . ARG . 30310 1 57 . PRO . 30310 1 58 . ASP . 30310 1 59 . VAL . 30310 1 60 . PHE . 30310 1 61 . GLY . 30310 1 62 . ALA . 30310 1 63 . LEU . 30310 1 64 . GLU . 30310 1 65 . HIS . 30310 1 66 . HIS . 30310 1 67 . HIS . 30310 1 68 . HIS . 30310 1 69 . HIS . 30310 1 70 . HIS . 30310 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 30310 1 . LYS 2 2 30310 1 . LYS 3 3 30310 1 . ILE 4 4 30310 1 . PRO 5 5 30310 1 . LEU 6 6 30310 1 . SER 7 7 30310 1 . LYS 8 8 30310 1 . TYR 9 9 30310 1 . LEU 10 10 30310 1 . GLU 11 11 30310 1 . GLU 12 12 30310 1 . HIS 13 13 30310 1 . GLY 14 14 30310 1 . THR 15 15 30310 1 . GLN 16 16 30310 1 . SER 17 17 30310 1 . ALA 18 18 30310 1 . LEU 19 19 30310 1 . ALA 20 20 30310 1 . ALA 21 21 30310 1 . ALA 22 22 30310 1 . LEU 23 23 30310 1 . GLY 24 24 30310 1 . VAL 25 25 30310 1 . ASN 26 26 30310 1 . GLN 27 27 30310 1 . SER 28 28 30310 1 . ALA 29 29 30310 1 . ILE 30 30 30310 1 . SER 31 31 30310 1 . GLN 32 32 30310 1 . MET 33 33 30310 1 . VAL 34 34 30310 1 . ARG 35 35 30310 1 . ALA 36 36 30310 1 . GLY 37 37 30310 1 . ARG 38 38 30310 1 . CYS 39 39 30310 1 . ILE 40 40 30310 1 . ASP 41 41 30310 1 . ILE 42 42 30310 1 . GLU 43 43 30310 1 . LEU 44 44 30310 1 . TYR 45 45 30310 1 . THR 46 46 30310 1 . ASP 47 47 30310 1 . GLY 48 48 30310 1 . ARG 49 49 30310 1 . VAL 50 50 30310 1 . GLU 51 51 30310 1 . CYS 52 52 30310 1 . ARG 53 53 30310 1 . GLU 54 54 30310 1 . LEU 55 55 30310 1 . ARG 56 56 30310 1 . PRO 57 57 30310 1 . ASP 58 58 30310 1 . VAL 59 59 30310 1 . PHE 60 60 30310 1 . GLY 61 61 30310 1 . ALA 62 62 30310 1 . LEU 63 63 30310 1 . GLU 64 64 30310 1 . HIS 65 65 30310 1 . HIS 66 66 30310 1 . HIS 67 67 30310 1 . HIS 68 68 30310 1 . HIS 69 69 30310 1 . HIS 70 70 30310 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 30310 _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 . 1218948 organism . 'Pseudomonas fluorescens PF5' 'Pseudomonas fluorescens PF5' . . Bacteria . Pseudomonas fluorescens . . . . . . . . . . . CRO . 30310 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 30310 _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(DE3) . . plasmid . . pET21b . . . 30310 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30310 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.8 mM [U-13C; U-15N] XPH2, 50 mM NA- potassium phosphate, 150 mM NA- potassium chloride, 0.01 % NA- sodium azide, 0.1 mM NA- DSS, 1 M [U-2H] trimethylamine oxide, 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 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 30310 1 2 XPH2 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 30310 1 3 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30310 1 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 30310 1 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 30310 1 6 'trimethylamine oxide' [U-2H] . . . . . . 1 . . M . . . . 30310 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30310 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.6 mM [U-13C; U-15N] XPH2, 50 mM NA- potassium phosphate, 150 mM NA- potassium chloride, 0.01 % NA- sodium azide, 0.1 mM NA- DSS, 1 M [U-2H] trimethylamine oxide, 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 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 30310 2 2 XPH2 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 30310 2 3 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30310 2 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 30310 2 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 30310 2 6 'trimethylamine oxide' [U-2H] . . . . . . 1 . . M . . . . 30310 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30310 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.9 mM [U-15N] XPH2, 50 mM NA- potassium phosphate, 150 mM NA- potassium chloride, 0.01 % NA- sodium azide, 0.1 mM NA- DSS, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 30310 3 2 XPH2 [U-15N] . . 1 $entity_1 . . 0.9 . . mM . . . . 30310 3 3 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30310 3 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 30310 3 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 30310 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30310 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.6 mM [U-10% 13C] XPH2, 50 mM NA- potassium phosphate, 150 mM NA- potassium chloride, 0.01 % NA- sodium azide, 0.1 mM NA- DSS, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 30310 4 2 XPH2 '[U-10% 13C]' . . 1 $entity_1 . . 1.6 . . mM . . . . 30310 4 3 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30310 4 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 30310 4 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 30310 4 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 30310 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 30310 1 pH 6.5 . pH 30310 1 pressure 1 . atm 30310 1 temperature 293 . K 30310 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30310 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 30310 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30310 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30310 _Software.ID 2 _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' . . 30310 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30310 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30310 _Software.ID 3 _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' . . 30310 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30310 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30310 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30310 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30310 4 'peak picking' 30310 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 30310 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 30310 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 30310 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 30310 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 3D_15N-separated_NOESY no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30310 1 2 3D_13C-separated_NOESY no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30310 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30310 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30310 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30310 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30310 1 7 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30310 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30310 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 30310 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30310 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30310 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30310 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 30310 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 3D_15N-separated_NOESY . . . 30310 1 2 3D_13C-separated_NOESY . . . 30310 1 3 '3D HNCO' . . . 30310 1 4 '3D HNCACB' . . . 30310 1 5 '3D CBCA(CO)NH' . . . 30310 1 6 '3D HCCH-TOCSY' . . . 30310 1 7 '2D 1H-13C HSQC aliphatic' . . . 30310 1 8 '2D 1H-15N HSQC' . . . 30310 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 3.833 0.026 . 1 . . . . A 1 MET HA . 30310 1 2 . 1 1 1 1 MET HB2 H 1 1.738 0.000 . 2 . . . . A 1 MET HB2 . 30310 1 3 . 1 1 1 1 MET HB3 H 1 1.738 0.000 . 2 . . . . A 1 MET HB3 . 30310 1 4 . 1 1 1 1 MET HE1 H 1 1.828 0.004 . 1 . . . . A 1 MET HE1 . 30310 1 5 . 1 1 1 1 MET HE2 H 1 1.828 0.004 . 1 . . . . A 1 MET HE2 . 30310 1 6 . 1 1 1 1 MET HE3 H 1 1.828 0.004 . 1 . . . . A 1 MET HE3 . 30310 1 7 . 1 1 1 1 MET C C 13 173.676 0.000 . 1 . . . . A 1 MET C . 30310 1 8 . 1 1 1 1 MET CA C 13 55.252 0.060 . 1 . . . . A 1 MET CA . 30310 1 9 . 1 1 1 1 MET CB C 13 33.415 0.014 . 1 . . . . A 1 MET CB . 30310 1 10 . 1 1 1 1 MET CE C 13 17.276 0.049 . 1 . . . . A 1 MET CE . 30310 1 11 . 1 1 2 2 LYS H H 1 8.392 0.006 . 1 . . . . A 2 LYS H . 30310 1 12 . 1 1 2 2 LYS HA H 1 4.562 0.010 . 1 . . . . A 2 LYS HA . 30310 1 13 . 1 1 2 2 LYS HB2 H 1 1.730 0.012 . 2 . . . . A 2 LYS HB2 . 30310 1 14 . 1 1 2 2 LYS HB3 H 1 1.643 0.009 . 2 . . . . A 2 LYS HB3 . 30310 1 15 . 1 1 2 2 LYS HG2 H 1 1.367 0.018 . 2 . . . . A 2 LYS HG2 . 30310 1 16 . 1 1 2 2 LYS HG3 H 1 1.367 0.018 . 2 . . . . A 2 LYS HG3 . 30310 1 17 . 1 1 2 2 LYS HD2 H 1 1.655 0.000 . 2 . . . . A 2 LYS HD2 . 30310 1 18 . 1 1 2 2 LYS HD3 H 1 1.655 0.000 . 2 . . . . A 2 LYS HD3 . 30310 1 19 . 1 1 2 2 LYS HE2 H 1 2.930 0.002 . 2 . . . . A 2 LYS HE2 . 30310 1 20 . 1 1 2 2 LYS HE3 H 1 2.930 0.002 . 2 . . . . A 2 LYS HE3 . 30310 1 21 . 1 1 2 2 LYS C C 13 173.779 0.000 . 1 . . . . A 2 LYS C . 30310 1 22 . 1 1 2 2 LYS CA C 13 55.014 0.062 . 1 . . . . A 2 LYS CA . 30310 1 23 . 1 1 2 2 LYS CB C 13 35.701 0.073 . 1 . . . . A 2 LYS CB . 30310 1 24 . 1 1 2 2 LYS CG C 13 24.765 0.048 . 1 . . . . A 2 LYS CG . 30310 1 25 . 1 1 2 2 LYS CE C 13 41.928 0.000 . 1 . . . . A 2 LYS CE . 30310 1 26 . 1 1 2 2 LYS N N 15 125.405 0.030 . 1 . . . . A 2 LYS N . 30310 1 27 . 1 1 3 3 LYS H H 1 8.492 0.003 . 1 . . . . A 3 LYS H . 30310 1 28 . 1 1 3 3 LYS HA H 1 5.120 0.012 . 1 . . . . A 3 LYS HA . 30310 1 29 . 1 1 3 3 LYS HB2 H 1 1.590 0.002 . 2 . . . . A 3 LYS HB2 . 30310 1 30 . 1 1 3 3 LYS HB3 H 1 1.542 0.003 . 2 . . . . A 3 LYS HB3 . 30310 1 31 . 1 1 3 3 LYS HG2 H 1 1.340 0.011 . 2 . . . . A 3 LYS HG2 . 30310 1 32 . 1 1 3 3 LYS HG3 H 1 1.143 0.010 . 2 . . . . A 3 LYS HG3 . 30310 1 33 . 1 1 3 3 LYS HD2 H 1 1.627 0.007 . 2 . . . . A 3 LYS HD2 . 30310 1 34 . 1 1 3 3 LYS HD3 H 1 1.627 0.007 . 2 . . . . A 3 LYS HD3 . 30310 1 35 . 1 1 3 3 LYS HE2 H 1 2.892 0.007 . 2 . . . . A 3 LYS HE2 . 30310 1 36 . 1 1 3 3 LYS HE3 H 1 2.892 0.007 . 2 . . . . A 3 LYS HE3 . 30310 1 37 . 1 1 3 3 LYS C C 13 176.170 0.000 . 1 . . . . A 3 LYS C . 30310 1 38 . 1 1 3 3 LYS CA C 13 55.255 0.054 . 1 . . . . A 3 LYS CA . 30310 1 39 . 1 1 3 3 LYS CB C 13 34.033 0.082 . 1 . . . . A 3 LYS CB . 30310 1 40 . 1 1 3 3 LYS CG C 13 25.965 0.022 . 1 . . . . A 3 LYS CG . 30310 1 41 . 1 1 3 3 LYS CD C 13 29.590 0.018 . 1 . . . . A 3 LYS CD . 30310 1 42 . 1 1 3 3 LYS CE C 13 41.847 0.025 . 1 . . . . A 3 LYS CE . 30310 1 43 . 1 1 3 3 LYS N N 15 124.250 0.024 . 1 . . . . A 3 LYS N . 30310 1 44 . 1 1 4 4 ILE H H 1 9.228 0.004 . 1 . . . . A 4 ILE H . 30310 1 45 . 1 1 4 4 ILE HA H 1 4.863 0.014 . 1 . . . . A 4 ILE HA . 30310 1 46 . 1 1 4 4 ILE HB H 1 1.819 0.006 . 1 . . . . A 4 ILE HB . 30310 1 47 . 1 1 4 4 ILE HG12 H 1 1.424 0.003 . 2 . . . . A 4 ILE HG12 . 30310 1 48 . 1 1 4 4 ILE HG13 H 1 1.070 0.012 . 2 . . . . A 4 ILE HG13 . 30310 1 49 . 1 1 4 4 ILE HG21 H 1 0.967 0.005 . 1 . . . . A 4 ILE HG21 . 30310 1 50 . 1 1 4 4 ILE HG22 H 1 0.967 0.005 . 1 . . . . A 4 ILE HG22 . 30310 1 51 . 1 1 4 4 ILE HG23 H 1 0.967 0.005 . 1 . . . . A 4 ILE HG23 . 30310 1 52 . 1 1 4 4 ILE HD11 H 1 0.650 0.012 . 1 . . . . A 4 ILE HD11 . 30310 1 53 . 1 1 4 4 ILE HD12 H 1 0.650 0.012 . 1 . . . . A 4 ILE HD12 . 30310 1 54 . 1 1 4 4 ILE HD13 H 1 0.650 0.012 . 1 . . . . A 4 ILE HD13 . 30310 1 55 . 1 1 4 4 ILE CA C 13 57.302 0.016 . 1 . . . . A 4 ILE CA . 30310 1 56 . 1 1 4 4 ILE CB C 13 41.442 0.053 . 1 . . . . A 4 ILE CB . 30310 1 57 . 1 1 4 4 ILE CG1 C 13 26.288 0.059 . 1 . . . . A 4 ILE CG1 . 30310 1 58 . 1 1 4 4 ILE CG2 C 13 17.614 0.055 . 1 . . . . A 4 ILE CG2 . 30310 1 59 . 1 1 4 4 ILE CD1 C 13 14.126 0.053 . 1 . . . . A 4 ILE CD1 . 30310 1 60 . 1 1 4 4 ILE N N 15 123.950 0.025 . 1 . . . . A 4 ILE N . 30310 1 61 . 1 1 5 5 PRO HA H 1 5.066 0.006 . 1 . . . . A 5 PRO HA . 30310 1 62 . 1 1 5 5 PRO HB2 H 1 1.922 0.010 . 2 . . . . A 5 PRO HB2 . 30310 1 63 . 1 1 5 5 PRO HB3 H 1 2.583 0.008 . 2 . . . . A 5 PRO HB3 . 30310 1 64 . 1 1 5 5 PRO HG2 H 1 2.129 0.004 . 2 . . . . A 5 PRO HG2 . 30310 1 65 . 1 1 5 5 PRO HG3 H 1 2.129 0.004 . 2 . . . . A 5 PRO HG3 . 30310 1 66 . 1 1 5 5 PRO HD2 H 1 3.624 0.006 . 2 . . . . A 5 PRO HD2 . 30310 1 67 . 1 1 5 5 PRO HD3 H 1 3.967 0.005 . 2 . . . . A 5 PRO HD3 . 30310 1 68 . 1 1 5 5 PRO C C 13 178.050 0.000 . 1 . . . . A 5 PRO C . 30310 1 69 . 1 1 5 5 PRO CA C 13 63.111 0.058 . 1 . . . . A 5 PRO CA . 30310 1 70 . 1 1 5 5 PRO CB C 13 32.874 0.081 . 1 . . . . A 5 PRO CB . 30310 1 71 . 1 1 5 5 PRO CG C 13 28.162 0.000 . 1 . . . . A 5 PRO CG . 30310 1 72 . 1 1 5 5 PRO CD C 13 51.166 0.016 . 1 . . . . A 5 PRO CD . 30310 1 73 . 1 1 6 6 LEU H H 1 8.942 0.005 . 1 . . . . A 6 LEU H . 30310 1 74 . 1 1 6 6 LEU HA H 1 4.009 0.009 . 1 . . . . A 6 LEU HA . 30310 1 75 . 1 1 6 6 LEU HB2 H 1 2.048 0.010 . 2 . . . . A 6 LEU HB2 . 30310 1 76 . 1 1 6 6 LEU HB3 H 1 1.497 0.007 . 2 . . . . A 6 LEU HB3 . 30310 1 77 . 1 1 6 6 LEU HG H 1 1.567 0.000 . 1 . . . . A 6 LEU HG . 30310 1 78 . 1 1 6 6 LEU HD11 H 1 0.804 0.005 . 1 . . . . A 6 LEU HD11 . 30310 1 79 . 1 1 6 6 LEU HD12 H 1 0.804 0.005 . 1 . . . . A 6 LEU HD12 . 30310 1 80 . 1 1 6 6 LEU HD13 H 1 0.804 0.005 . 1 . . . . A 6 LEU HD13 . 30310 1 81 . 1 1 6 6 LEU HD21 H 1 0.854 0.009 . 1 . . . . A 6 LEU HD21 . 30310 1 82 . 1 1 6 6 LEU HD22 H 1 0.854 0.009 . 1 . . . . A 6 LEU HD22 . 30310 1 83 . 1 1 6 6 LEU HD23 H 1 0.854 0.009 . 1 . . . . A 6 LEU HD23 . 30310 1 84 . 1 1 6 6 LEU C C 13 177.589 0.000 . 1 . . . . A 6 LEU C . 30310 1 85 . 1 1 6 6 LEU CA C 13 59.082 0.056 . 1 . . . . A 6 LEU CA . 30310 1 86 . 1 1 6 6 LEU CB C 13 42.165 0.084 . 1 . . . . A 6 LEU CB . 30310 1 87 . 1 1 6 6 LEU CD1 C 13 24.310 0.008 . 1 . . . . A 6 LEU CD1 . 30310 1 88 . 1 1 6 6 LEU CD2 C 13 26.554 0.059 . 1 . . . . A 6 LEU CD2 . 30310 1 89 . 1 1 6 6 LEU N N 15 125.669 0.055 . 1 . . . . A 6 LEU N . 30310 1 90 . 1 1 7 7 SER H H 1 8.884 0.004 . 1 . . . . A 7 SER H . 30310 1 91 . 1 1 7 7 SER HA H 1 4.055 0.006 . 1 . . . . A 7 SER HA . 30310 1 92 . 1 1 7 7 SER HB2 H 1 3.937 0.002 . 2 . . . . A 7 SER HB2 . 30310 1 93 . 1 1 7 7 SER HB3 H 1 3.937 0.002 . 2 . . . . A 7 SER HB3 . 30310 1 94 . 1 1 7 7 SER C C 13 176.665 0.000 . 1 . . . . A 7 SER C . 30310 1 95 . 1 1 7 7 SER CA C 13 61.657 0.092 . 1 . . . . A 7 SER CA . 30310 1 96 . 1 1 7 7 SER CB C 13 61.735 0.000 . 1 . . . . A 7 SER CB . 30310 1 97 . 1 1 7 7 SER N N 15 111.109 0.029 . 1 . . . . A 7 SER N . 30310 1 98 . 1 1 8 8 LYS H H 1 7.050 0.004 . 1 . . . . A 8 LYS H . 30310 1 99 . 1 1 8 8 LYS HA H 1 4.353 0.009 . 1 . . . . A 8 LYS HA . 30310 1 100 . 1 1 8 8 LYS HB2 H 1 2.019 0.015 . 2 . . . . A 8 LYS HB2 . 30310 1 101 . 1 1 8 8 LYS HB3 H 1 2.019 0.015 . 2 . . . . A 8 LYS HB3 . 30310 1 102 . 1 1 8 8 LYS HG2 H 1 1.564 0.010 . 2 . . . . A 8 LYS HG2 . 30310 1 103 . 1 1 8 8 LYS HG3 H 1 1.564 0.010 . 2 . . . . A 8 LYS HG3 . 30310 1 104 . 1 1 8 8 LYS HD2 H 1 1.769 0.002 . 2 . . . . A 8 LYS HD2 . 30310 1 105 . 1 1 8 8 LYS HD3 H 1 1.769 0.002 . 2 . . . . A 8 LYS HD3 . 30310 1 106 . 1 1 8 8 LYS HE2 H 1 3.016 0.004 . 2 . . . . A 8 LYS HE2 . 30310 1 107 . 1 1 8 8 LYS HE3 H 1 3.016 0.004 . 2 . . . . A 8 LYS HE3 . 30310 1 108 . 1 1 8 8 LYS C C 13 178.670 0.000 . 1 . . . . A 8 LYS C . 30310 1 109 . 1 1 8 8 LYS CA C 13 57.589 0.030 . 1 . . . . A 8 LYS CA . 30310 1 110 . 1 1 8 8 LYS CB C 13 32.068 0.082 . 1 . . . . A 8 LYS CB . 30310 1 111 . 1 1 8 8 LYS CE C 13 41.638 0.047 . 1 . . . . A 8 LYS CE . 30310 1 112 . 1 1 8 8 LYS N N 15 122.654 0.040 . 1 . . . . A 8 LYS N . 30310 1 113 . 1 1 9 9 TYR H H 1 8.735 0.004 . 1 . . . . A 9 TYR H . 30310 1 114 . 1 1 9 9 TYR HA H 1 3.963 0.014 . 1 . . . . A 9 TYR HA . 30310 1 115 . 1 1 9 9 TYR HB2 H 1 2.755 0.014 . 2 . . . . A 9 TYR HB2 . 30310 1 116 . 1 1 9 9 TYR HB3 H 1 3.411 0.009 . 2 . . . . A 9 TYR HB3 . 30310 1 117 . 1 1 9 9 TYR HD1 H 1 6.710 0.007 . 3 . . . . A 9 TYR HD1 . 30310 1 118 . 1 1 9 9 TYR HD2 H 1 6.710 0.007 . 3 . . . . A 9 TYR HD2 . 30310 1 119 . 1 1 9 9 TYR HE1 H 1 6.576 0.009 . 3 . . . . A 9 TYR HE1 . 30310 1 120 . 1 1 9 9 TYR HE2 H 1 6.576 0.009 . 3 . . . . A 9 TYR HE2 . 30310 1 121 . 1 1 9 9 TYR C C 13 178.041 0.000 . 1 . . . . A 9 TYR C . 30310 1 122 . 1 1 9 9 TYR CA C 13 62.736 0.052 . 1 . . . . A 9 TYR CA . 30310 1 123 . 1 1 9 9 TYR CB C 13 38.346 0.064 . 1 . . . . A 9 TYR CB . 30310 1 124 . 1 1 9 9 TYR N N 15 122.745 0.036 . 1 . . . . A 9 TYR N . 30310 1 125 . 1 1 10 10 LEU H H 1 8.256 0.004 . 1 . . . . A 10 LEU H . 30310 1 126 . 1 1 10 10 LEU HA H 1 4.791 0.006 . 1 . . . . A 10 LEU HA . 30310 1 127 . 1 1 10 10 LEU HB2 H 1 1.917 0.011 . 2 . . . . A 10 LEU HB2 . 30310 1 128 . 1 1 10 10 LEU HB3 H 1 1.614 0.012 . 2 . . . . A 10 LEU HB3 . 30310 1 129 . 1 1 10 10 LEU HG H 1 2.015 0.011 . 1 . . . . A 10 LEU HG . 30310 1 130 . 1 1 10 10 LEU HD11 H 1 0.922 0.007 . 1 . . . . A 10 LEU HD11 . 30310 1 131 . 1 1 10 10 LEU HD12 H 1 0.922 0.007 . 1 . . . . A 10 LEU HD12 . 30310 1 132 . 1 1 10 10 LEU HD13 H 1 0.922 0.007 . 1 . . . . A 10 LEU HD13 . 30310 1 133 . 1 1 10 10 LEU HD21 H 1 0.949 0.005 . 1 . . . . A 10 LEU HD21 . 30310 1 134 . 1 1 10 10 LEU HD22 H 1 0.949 0.005 . 1 . . . . A 10 LEU HD22 . 30310 1 135 . 1 1 10 10 LEU HD23 H 1 0.949 0.005 . 1 . . . . A 10 LEU HD23 . 30310 1 136 . 1 1 10 10 LEU C C 13 178.109 0.000 . 1 . . . . A 10 LEU C . 30310 1 137 . 1 1 10 10 LEU CA C 13 56.008 0.019 . 1 . . . . A 10 LEU CA . 30310 1 138 . 1 1 10 10 LEU CB C 13 41.442 0.061 . 1 . . . . A 10 LEU CB . 30310 1 139 . 1 1 10 10 LEU CG C 13 27.318 0.000 . 1 . . . . A 10 LEU CG . 30310 1 140 . 1 1 10 10 LEU CD1 C 13 26.667 0.036 . 1 . . . . A 10 LEU CD1 . 30310 1 141 . 1 1 10 10 LEU CD2 C 13 22.765 0.042 . 1 . . . . A 10 LEU CD2 . 30310 1 142 . 1 1 10 10 LEU N N 15 118.029 0.026 . 1 . . . . A 10 LEU N . 30310 1 143 . 1 1 11 11 GLU H H 1 7.532 0.006 . 1 . . . . A 11 GLU H . 30310 1 144 . 1 1 11 11 GLU HA H 1 4.225 0.007 . 1 . . . . A 11 GLU HA . 30310 1 145 . 1 1 11 11 GLU HB2 H 1 2.231 0.015 . 2 . . . . A 11 GLU HB2 . 30310 1 146 . 1 1 11 11 GLU HB3 H 1 2.118 0.013 . 2 . . . . A 11 GLU HB3 . 30310 1 147 . 1 1 11 11 GLU HG2 H 1 2.497 0.011 . 2 . . . . A 11 GLU HG2 . 30310 1 148 . 1 1 11 11 GLU HG3 H 1 2.497 0.011 . 2 . . . . A 11 GLU HG3 . 30310 1 149 . 1 1 11 11 GLU C C 13 178.336 0.000 . 1 . . . . A 11 GLU C . 30310 1 150 . 1 1 11 11 GLU CA C 13 58.429 0.067 . 1 . . . . A 11 GLU CA . 30310 1 151 . 1 1 11 11 GLU CB C 13 31.271 0.070 . 1 . . . . A 11 GLU CB . 30310 1 152 . 1 1 11 11 GLU N N 15 117.173 0.017 . 1 . . . . A 11 GLU N . 30310 1 153 . 1 1 12 12 GLU H H 1 7.809 0.002 . 1 . . . . A 12 GLU H . 30310 1 154 . 1 1 12 12 GLU HA H 1 4.386 0.010 . 1 . . . . A 12 GLU HA . 30310 1 155 . 1 1 12 12 GLU HB2 H 1 1.680 0.009 . 2 . . . . A 12 GLU HB2 . 30310 1 156 . 1 1 12 12 GLU HB3 H 1 1.680 0.009 . 2 . . . . A 12 GLU HB3 . 30310 1 157 . 1 1 12 12 GLU HG2 H 1 2.050 0.000 . 2 . . . . A 12 GLU HG2 . 30310 1 158 . 1 1 12 12 GLU HG3 H 1 2.050 0.000 . 2 . . . . A 12 GLU HG3 . 30310 1 159 . 1 1 12 12 GLU C C 13 176.312 0.000 . 1 . . . . A 12 GLU C . 30310 1 160 . 1 1 12 12 GLU CA C 13 56.963 0.047 . 1 . . . . A 12 GLU CA . 30310 1 161 . 1 1 12 12 GLU CB C 13 32.744 0.088 . 1 . . . . A 12 GLU CB . 30310 1 162 . 1 1 12 12 GLU N N 15 113.644 0.017 . 1 . . . . A 12 GLU N . 30310 1 163 . 1 1 13 13 HIS H H 1 8.402 0.003 . 1 . . . . A 13 HIS H . 30310 1 164 . 1 1 13 13 HIS HA H 1 4.494 0.014 . 1 . . . . A 13 HIS HA . 30310 1 165 . 1 1 13 13 HIS HB2 H 1 2.095 0.010 . 2 . . . . A 13 HIS HB2 . 30310 1 166 . 1 1 13 13 HIS HB3 H 1 2.500 0.018 . 2 . . . . A 13 HIS HB3 . 30310 1 167 . 1 1 13 13 HIS HD2 H 1 6.689 0.009 . 1 . . . . A 13 HIS HD2 . 30310 1 168 . 1 1 13 13 HIS HE1 H 1 7.715 0.003 . 1 . . . . A 13 HIS HE1 . 30310 1 169 . 1 1 13 13 HIS C C 13 175.284 0.000 . 1 . . . . A 13 HIS C . 30310 1 170 . 1 1 13 13 HIS CA C 13 57.503 0.058 . 1 . . . . A 13 HIS CA . 30310 1 171 . 1 1 13 13 HIS CB C 13 32.037 0.022 . 1 . . . . A 13 HIS CB . 30310 1 172 . 1 1 13 13 HIS CD2 C 13 120.704 0.000 . 1 . . . . A 13 HIS CD2 . 30310 1 173 . 1 1 13 13 HIS CE1 C 13 137.999 0.000 . 1 . . . . A 13 HIS CE1 . 30310 1 174 . 1 1 13 13 HIS N N 15 117.223 0.032 . 1 . . . . A 13 HIS N . 30310 1 175 . 1 1 14 14 GLY H H 1 7.666 0.005 . 1 . . . . A 14 GLY H . 30310 1 176 . 1 1 14 14 GLY HA2 H 1 4.242 0.012 . 2 . . . . A 14 GLY HA2 . 30310 1 177 . 1 1 14 14 GLY HA3 H 1 3.846 0.009 . 2 . . . . A 14 GLY HA3 . 30310 1 178 . 1 1 14 14 GLY C C 13 171.152 0.000 . 1 . . . . A 14 GLY C . 30310 1 179 . 1 1 14 14 GLY CA C 13 45.700 0.034 . 1 . . . . A 14 GLY CA . 30310 1 180 . 1 1 14 14 GLY N N 15 108.066 0.020 . 1 . . . . A 14 GLY N . 30310 1 181 . 1 1 15 15 THR H H 1 7.392 0.003 . 1 . . . . A 15 THR H . 30310 1 182 . 1 1 15 15 THR HA H 1 4.762 0.008 . 1 . . . . A 15 THR HA . 30310 1 183 . 1 1 15 15 THR HB H 1 4.746 0.006 . 1 . . . . A 15 THR HB . 30310 1 184 . 1 1 15 15 THR HG21 H 1 1.337 0.009 . 1 . . . . A 15 THR HG21 . 30310 1 185 . 1 1 15 15 THR HG22 H 1 1.337 0.009 . 1 . . . . A 15 THR HG22 . 30310 1 186 . 1 1 15 15 THR HG23 H 1 1.337 0.009 . 1 . . . . A 15 THR HG23 . 30310 1 187 . 1 1 15 15 THR C C 13 175.749 0.000 . 1 . . . . A 15 THR C . 30310 1 188 . 1 1 15 15 THR CA C 13 59.920 0.038 . 1 . . . . A 15 THR CA . 30310 1 189 . 1 1 15 15 THR CB C 13 72.072 0.056 . 1 . . . . A 15 THR CB . 30310 1 190 . 1 1 15 15 THR CG2 C 13 21.945 0.038 . 1 . . . . A 15 THR CG2 . 30310 1 191 . 1 1 15 15 THR N N 15 106.178 0.020 . 1 . . . . A 15 THR N . 30310 1 192 . 1 1 16 16 GLN H H 1 9.185 0.006 . 1 . . . . A 16 GLN H . 30310 1 193 . 1 1 16 16 GLN HA H 1 3.901 0.009 . 1 . . . . A 16 GLN HA . 30310 1 194 . 1 1 16 16 GLN HB2 H 1 2.167 0.014 . 2 . . . . A 16 GLN HB2 . 30310 1 195 . 1 1 16 16 GLN HB3 H 1 2.167 0.014 . 2 . . . . A 16 GLN HB3 . 30310 1 196 . 1 1 16 16 GLN HG2 H 1 2.614 0.005 . 2 . . . . A 16 GLN HG2 . 30310 1 197 . 1 1 16 16 GLN HG3 H 1 2.233 0.006 . 2 . . . . A 16 GLN HG3 . 30310 1 198 . 1 1 16 16 GLN HE21 H 1 7.433 0.001 . 2 . . . . A 16 GLN HE21 . 30310 1 199 . 1 1 16 16 GLN HE22 H 1 6.963 0.002 . 2 . . . . A 16 GLN HE22 . 30310 1 200 . 1 1 16 16 GLN C C 13 178.146 0.000 . 1 . . . . A 16 GLN C . 30310 1 201 . 1 1 16 16 GLN CA C 13 60.562 0.052 . 1 . . . . A 16 GLN CA . 30310 1 202 . 1 1 16 16 GLN CB C 13 28.901 0.103 . 1 . . . . A 16 GLN CB . 30310 1 203 . 1 1 16 16 GLN CG C 13 35.329 0.036 . 1 . . . . A 16 GLN CG . 30310 1 204 . 1 1 16 16 GLN N N 15 120.069 0.022 . 1 . . . . A 16 GLN N . 30310 1 205 . 1 1 16 16 GLN NE2 N 15 109.739 0.028 . 1 . . . . A 16 GLN NE2 . 30310 1 206 . 1 1 17 17 SER H H 1 8.447 0.004 . 1 . . . . A 17 SER H . 30310 1 207 . 1 1 17 17 SER HA H 1 4.071 0.009 . 1 . . . . A 17 SER HA . 30310 1 208 . 1 1 17 17 SER HB2 H 1 3.900 0.006 . 2 . . . . A 17 SER HB2 . 30310 1 209 . 1 1 17 17 SER HB3 H 1 3.900 0.006 . 2 . . . . A 17 SER HB3 . 30310 1 210 . 1 1 17 17 SER C C 13 177.102 0.000 . 1 . . . . A 17 SER C . 30310 1 211 . 1 1 17 17 SER CA C 13 61.376 0.129 . 1 . . . . A 17 SER CA . 30310 1 212 . 1 1 17 17 SER CB C 13 62.364 0.041 . 1 . . . . A 17 SER CB . 30310 1 213 . 1 1 17 17 SER N N 15 113.080 0.039 . 1 . . . . A 17 SER N . 30310 1 214 . 1 1 18 18 ALA H H 1 7.900 0.005 . 1 . . . . A 18 ALA H . 30310 1 215 . 1 1 18 18 ALA HA H 1 4.231 0.007 . 1 . . . . A 18 ALA HA . 30310 1 216 . 1 1 18 18 ALA HB1 H 1 1.604 0.006 . 1 . . . . A 18 ALA HB1 . 30310 1 217 . 1 1 18 18 ALA HB2 H 1 1.604 0.006 . 1 . . . . A 18 ALA HB2 . 30310 1 218 . 1 1 18 18 ALA HB3 H 1 1.604 0.006 . 1 . . . . A 18 ALA HB3 . 30310 1 219 . 1 1 18 18 ALA C C 13 180.840 0.000 . 1 . . . . A 18 ALA C . 30310 1 220 . 1 1 18 18 ALA CA C 13 55.012 0.025 . 1 . . . . A 18 ALA CA . 30310 1 221 . 1 1 18 18 ALA CB C 13 18.577 0.061 . 1 . . . . A 18 ALA CB . 30310 1 222 . 1 1 18 18 ALA N N 15 126.889 0.028 . 1 . . . . A 18 ALA N . 30310 1 223 . 1 1 19 19 LEU H H 1 8.465 0.002 . 1 . . . . A 19 LEU H . 30310 1 224 . 1 1 19 19 LEU HA H 1 4.069 0.010 . 1 . . . . A 19 LEU HA . 30310 1 225 . 1 1 19 19 LEU HB2 H 1 1.782 0.013 . 2 . . . . A 19 LEU HB2 . 30310 1 226 . 1 1 19 19 LEU HB3 H 1 1.643 0.005 . 2 . . . . A 19 LEU HB3 . 30310 1 227 . 1 1 19 19 LEU HG H 1 1.332 0.004 . 1 . . . . A 19 LEU HG . 30310 1 228 . 1 1 19 19 LEU HD11 H 1 0.391 0.006 . 1 . . . . A 19 LEU HD11 . 30310 1 229 . 1 1 19 19 LEU HD12 H 1 0.391 0.006 . 1 . . . . A 19 LEU HD12 . 30310 1 230 . 1 1 19 19 LEU HD13 H 1 0.391 0.006 . 1 . . . . A 19 LEU HD13 . 30310 1 231 . 1 1 19 19 LEU HD21 H 1 0.582 0.003 . 1 . . . . A 19 LEU HD21 . 30310 1 232 . 1 1 19 19 LEU HD22 H 1 0.582 0.003 . 1 . . . . A 19 LEU HD22 . 30310 1 233 . 1 1 19 19 LEU HD23 H 1 0.582 0.003 . 1 . . . . A 19 LEU HD23 . 30310 1 234 . 1 1 19 19 LEU CA C 13 57.469 0.035 . 1 . . . . A 19 LEU CA . 30310 1 235 . 1 1 19 19 LEU CB C 13 41.100 0.039 . 1 . . . . A 19 LEU CB . 30310 1 236 . 1 1 19 19 LEU CD1 C 13 22.155 0.046 . 1 . . . . A 19 LEU CD1 . 30310 1 237 . 1 1 19 19 LEU CD2 C 13 26.251 0.052 . 1 . . . . A 19 LEU CD2 . 30310 1 238 . 1 1 19 19 LEU N N 15 121.519 0.026 . 1 . . . . A 19 LEU N . 30310 1 239 . 1 1 20 20 ALA H H 1 8.259 0.003 . 1 . . . . A 20 ALA H . 30310 1 240 . 1 1 20 20 ALA HA H 1 3.774 0.011 . 1 . . . . A 20 ALA HA . 30310 1 241 . 1 1 20 20 ALA HB1 H 1 1.523 0.006 . 1 . . . . A 20 ALA HB1 . 30310 1 242 . 1 1 20 20 ALA HB2 H 1 1.523 0.006 . 1 . . . . A 20 ALA HB2 . 30310 1 243 . 1 1 20 20 ALA HB3 H 1 1.523 0.006 . 1 . . . . A 20 ALA HB3 . 30310 1 244 . 1 1 20 20 ALA C C 13 179.461 0.000 . 1 . . . . A 20 ALA C . 30310 1 245 . 1 1 20 20 ALA CA C 13 55.554 0.064 . 1 . . . . A 20 ALA CA . 30310 1 246 . 1 1 20 20 ALA CB C 13 17.565 0.076 . 1 . . . . A 20 ALA CB . 30310 1 247 . 1 1 20 20 ALA N N 15 120.533 0.030 . 1 . . . . A 20 ALA N . 30310 1 248 . 1 1 21 21 ALA H H 1 7.664 0.004 . 1 . . . . A 21 ALA H . 30310 1 249 . 1 1 21 21 ALA HA H 1 4.200 0.004 . 1 . . . . A 21 ALA HA . 30310 1 250 . 1 1 21 21 ALA HB1 H 1 1.527 0.001 . 1 . . . . A 21 ALA HB1 . 30310 1 251 . 1 1 21 21 ALA HB2 H 1 1.527 0.001 . 1 . . . . A 21 ALA HB2 . 30310 1 252 . 1 1 21 21 ALA HB3 H 1 1.527 0.001 . 1 . . . . A 21 ALA HB3 . 30310 1 253 . 1 1 21 21 ALA C C 13 180.388 0.000 . 1 . . . . A 21 ALA C . 30310 1 254 . 1 1 21 21 ALA CA C 13 54.626 0.068 . 1 . . . . A 21 ALA CA . 30310 1 255 . 1 1 21 21 ALA CB C 13 18.080 0.065 . 1 . . . . A 21 ALA CB . 30310 1 256 . 1 1 21 21 ALA N N 15 118.290 0.050 . 1 . . . . A 21 ALA N . 30310 1 257 . 1 1 22 22 ALA H H 1 8.014 0.003 . 1 . . . . A 22 ALA H . 30310 1 258 . 1 1 22 22 ALA HA H 1 4.168 0.003 . 1 . . . . A 22 ALA HA . 30310 1 259 . 1 1 22 22 ALA HB1 H 1 1.536 0.007 . 1 . . . . A 22 ALA HB1 . 30310 1 260 . 1 1 22 22 ALA HB2 H 1 1.536 0.007 . 1 . . . . A 22 ALA HB2 . 30310 1 261 . 1 1 22 22 ALA HB3 H 1 1.536 0.007 . 1 . . . . A 22 ALA HB3 . 30310 1 262 . 1 1 22 22 ALA C C 13 179.732 0.000 . 1 . . . . A 22 ALA C . 30310 1 263 . 1 1 22 22 ALA CA C 13 54.744 0.028 . 1 . . . . A 22 ALA CA . 30310 1 264 . 1 1 22 22 ALA CB C 13 18.516 0.048 . 1 . . . . A 22 ALA CB . 30310 1 265 . 1 1 22 22 ALA N N 15 121.067 0.027 . 1 . . . . A 22 ALA N . 30310 1 266 . 1 1 23 23 LEU H H 1 8.094 0.004 . 1 . . . . A 23 LEU H . 30310 1 267 . 1 1 23 23 LEU HA H 1 4.341 0.010 . 1 . . . . A 23 LEU HA . 30310 1 268 . 1 1 23 23 LEU HB2 H 1 1.762 0.011 . 2 . . . . A 23 LEU HB2 . 30310 1 269 . 1 1 23 23 LEU HB3 H 1 1.461 0.016 . 2 . . . . A 23 LEU HB3 . 30310 1 270 . 1 1 23 23 LEU HG H 1 1.333 0.000 . 1 . . . . A 23 LEU HG . 30310 1 271 . 1 1 23 23 LEU HD11 H 1 0.646 0.005 . 1 . . . . A 23 LEU HD11 . 30310 1 272 . 1 1 23 23 LEU HD12 H 1 0.646 0.005 . 1 . . . . A 23 LEU HD12 . 30310 1 273 . 1 1 23 23 LEU HD13 H 1 0.646 0.005 . 1 . . . . A 23 LEU HD13 . 30310 1 274 . 1 1 23 23 LEU HD21 H 1 0.750 0.005 . 1 . . . . A 23 LEU HD21 . 30310 1 275 . 1 1 23 23 LEU HD22 H 1 0.750 0.005 . 1 . . . . A 23 LEU HD22 . 30310 1 276 . 1 1 23 23 LEU HD23 H 1 0.750 0.005 . 1 . . . . A 23 LEU HD23 . 30310 1 277 . 1 1 23 23 LEU C C 13 177.466 0.000 . 1 . . . . A 23 LEU C . 30310 1 278 . 1 1 23 23 LEU CA C 13 54.931 0.062 . 1 . . . . A 23 LEU CA . 30310 1 279 . 1 1 23 23 LEU CB C 13 43.918 0.048 . 1 . . . . A 23 LEU CB . 30310 1 280 . 1 1 23 23 LEU CD1 C 13 26.844 0.043 . 1 . . . . A 23 LEU CD1 . 30310 1 281 . 1 1 23 23 LEU CD2 C 13 23.153 0.037 . 1 . . . . A 23 LEU CD2 . 30310 1 282 . 1 1 23 23 LEU N N 15 114.607 0.021 . 1 . . . . A 23 LEU N . 30310 1 283 . 1 1 24 24 GLY H H 1 8.027 0.003 . 1 . . . . A 24 GLY H . 30310 1 284 . 1 1 24 24 GLY HA2 H 1 4.005 0.005 . 2 . . . . A 24 GLY HA2 . 30310 1 285 . 1 1 24 24 GLY HA3 H 1 3.917 0.002 . 2 . . . . A 24 GLY HA3 . 30310 1 286 . 1 1 24 24 GLY C C 13 174.933 0.000 . 1 . . . . A 24 GLY C . 30310 1 287 . 1 1 24 24 GLY CA C 13 46.599 0.051 . 1 . . . . A 24 GLY CA . 30310 1 288 . 1 1 24 24 GLY N N 15 108.885 0.026 . 1 . . . . A 24 GLY N . 30310 1 289 . 1 1 25 25 VAL H H 1 7.871 0.003 . 1 . . . . A 25 VAL H . 30310 1 290 . 1 1 25 25 VAL HA H 1 4.716 0.007 . 1 . . . . A 25 VAL HA . 30310 1 291 . 1 1 25 25 VAL HB H 1 2.209 0.010 . 1 . . . . A 25 VAL HB . 30310 1 292 . 1 1 25 25 VAL HG11 H 1 0.787 0.006 . 1 . . . . A 25 VAL HG11 . 30310 1 293 . 1 1 25 25 VAL HG12 H 1 0.787 0.006 . 1 . . . . A 25 VAL HG12 . 30310 1 294 . 1 1 25 25 VAL HG13 H 1 0.787 0.006 . 1 . . . . A 25 VAL HG13 . 30310 1 295 . 1 1 25 25 VAL HG21 H 1 0.747 0.006 . 1 . . . . A 25 VAL HG21 . 30310 1 296 . 1 1 25 25 VAL HG22 H 1 0.747 0.006 . 1 . . . . A 25 VAL HG22 . 30310 1 297 . 1 1 25 25 VAL HG23 H 1 0.747 0.006 . 1 . . . . A 25 VAL HG23 . 30310 1 298 . 1 1 25 25 VAL C C 13 174.304 0.000 . 1 . . . . A 25 VAL C . 30310 1 299 . 1 1 25 25 VAL CA C 13 58.365 0.025 . 1 . . . . A 25 VAL CA . 30310 1 300 . 1 1 25 25 VAL CB C 13 35.044 0.085 . 1 . . . . A 25 VAL CB . 30310 1 301 . 1 1 25 25 VAL CG1 C 13 21.718 0.049 . 1 . . . . A 25 VAL CG1 . 30310 1 302 . 1 1 25 25 VAL CG2 C 13 19.238 0.037 . 1 . . . . A 25 VAL CG2 . 30310 1 303 . 1 1 25 25 VAL N N 15 111.397 0.020 . 1 . . . . A 25 VAL N . 30310 1 304 . 1 1 26 26 ASN H H 1 8.518 0.002 . 1 . . . . A 26 ASN H . 30310 1 305 . 1 1 26 26 ASN HA H 1 4.670 0.009 . 1 . . . . A 26 ASN HA . 30310 1 306 . 1 1 26 26 ASN HB2 H 1 2.852 0.009 . 2 . . . . A 26 ASN HB2 . 30310 1 307 . 1 1 26 26 ASN HB3 H 1 2.852 0.009 . 2 . . . . A 26 ASN HB3 . 30310 1 308 . 1 1 26 26 ASN HD21 H 1 7.812 0.002 . 2 . . . . A 26 ASN HD21 . 30310 1 309 . 1 1 26 26 ASN HD22 H 1 7.090 0.002 . 2 . . . . A 26 ASN HD22 . 30310 1 310 . 1 1 26 26 ASN C C 13 176.256 0.000 . 1 . . . . A 26 ASN C . 30310 1 311 . 1 1 26 26 ASN CA C 13 53.236 0.042 . 1 . . . . A 26 ASN CA . 30310 1 312 . 1 1 26 26 ASN CB C 13 39.398 0.044 . 1 . . . . A 26 ASN CB . 30310 1 313 . 1 1 26 26 ASN N N 15 119.061 0.034 . 1 . . . . A 26 ASN N . 30310 1 314 . 1 1 26 26 ASN ND2 N 15 114.140 0.020 . 1 . . . . A 26 ASN ND2 . 30310 1 315 . 1 1 27 27 GLN H H 1 9.252 0.002 . 1 . . . . A 27 GLN H . 30310 1 316 . 1 1 27 27 GLN HA H 1 3.788 0.008 . 1 . . . . A 27 GLN HA . 30310 1 317 . 1 1 27 27 GLN HG2 H 1 2.370 0.006 . 2 . . . . A 27 GLN HG2 . 30310 1 318 . 1 1 27 27 GLN HG3 H 1 2.135 0.009 . 2 . . . . A 27 GLN HG3 . 30310 1 319 . 1 1 27 27 GLN HE21 H 1 7.611 0.002 . 2 . . . . A 27 GLN HE21 . 30310 1 320 . 1 1 27 27 GLN HE22 H 1 6.988 0.003 . 2 . . . . A 27 GLN HE22 . 30310 1 321 . 1 1 27 27 GLN C C 13 177.827 0.000 . 1 . . . . A 27 GLN C . 30310 1 322 . 1 1 27 27 GLN CA C 13 60.266 0.055 . 1 . . . . A 27 GLN CA . 30310 1 323 . 1 1 27 27 GLN CB C 13 28.259 0.040 . 1 . . . . A 27 GLN CB . 30310 1 324 . 1 1 27 27 GLN N N 15 124.036 0.014 . 1 . . . . A 27 GLN N . 30310 1 325 . 1 1 27 27 GLN NE2 N 15 112.140 0.009 . 1 . . . . A 27 GLN NE2 . 30310 1 326 . 1 1 28 28 SER H H 1 8.879 0.002 . 1 . . . . A 28 SER H . 30310 1 327 . 1 1 28 28 SER HA H 1 4.216 0.008 . 1 . . . . A 28 SER HA . 30310 1 328 . 1 1 28 28 SER HB2 H 1 3.933 0.001 . 2 . . . . A 28 SER HB2 . 30310 1 329 . 1 1 28 28 SER HB3 H 1 3.933 0.001 . 2 . . . . A 28 SER HB3 . 30310 1 330 . 1 1 28 28 SER C C 13 176.312 0.000 . 1 . . . . A 28 SER C . 30310 1 331 . 1 1 28 28 SER CA C 13 60.878 0.116 . 1 . . . . A 28 SER CA . 30310 1 332 . 1 1 28 28 SER CB C 13 62.260 0.054 . 1 . . . . A 28 SER CB . 30310 1 333 . 1 1 28 28 SER N N 15 114.960 0.022 . 1 . . . . A 28 SER N . 30310 1 334 . 1 1 29 29 ALA H H 1 7.717 0.004 . 1 . . . . A 29 ALA H . 30310 1 335 . 1 1 29 29 ALA HA H 1 4.177 0.007 . 1 . . . . A 29 ALA HA . 30310 1 336 . 1 1 29 29 ALA HB1 H 1 1.478 0.010 . 1 . . . . A 29 ALA HB1 . 30310 1 337 . 1 1 29 29 ALA HB2 H 1 1.478 0.010 . 1 . . . . A 29 ALA HB2 . 30310 1 338 . 1 1 29 29 ALA HB3 H 1 1.478 0.010 . 1 . . . . A 29 ALA HB3 . 30310 1 339 . 1 1 29 29 ALA C C 13 180.200 0.000 . 1 . . . . A 29 ALA C . 30310 1 340 . 1 1 29 29 ALA CA C 13 54.833 0.036 . 1 . . . . A 29 ALA CA . 30310 1 341 . 1 1 29 29 ALA CB C 13 18.307 0.074 . 1 . . . . A 29 ALA CB . 30310 1 342 . 1 1 29 29 ALA N N 15 124.697 0.019 . 1 . . . . A 29 ALA N . 30310 1 343 . 1 1 30 30 ILE H H 1 7.178 0.005 . 1 . . . . A 30 ILE H . 30310 1 344 . 1 1 30 30 ILE HA H 1 3.696 0.011 . 1 . . . . A 30 ILE HA . 30310 1 345 . 1 1 30 30 ILE HB H 1 2.220 0.006 . 1 . . . . A 30 ILE HB . 30310 1 346 . 1 1 30 30 ILE HG12 H 1 1.527 0.007 . 2 . . . . A 30 ILE HG12 . 30310 1 347 . 1 1 30 30 ILE HG13 H 1 1.256 0.009 . 2 . . . . A 30 ILE HG13 . 30310 1 348 . 1 1 30 30 ILE HG21 H 1 0.939 0.009 . 1 . . . . A 30 ILE HG21 . 30310 1 349 . 1 1 30 30 ILE HG22 H 1 0.939 0.009 . 1 . . . . A 30 ILE HG22 . 30310 1 350 . 1 1 30 30 ILE HG23 H 1 0.939 0.009 . 1 . . . . A 30 ILE HG23 . 30310 1 351 . 1 1 30 30 ILE HD11 H 1 0.704 0.013 . 1 . . . . A 30 ILE HD11 . 30310 1 352 . 1 1 30 30 ILE HD12 H 1 0.704 0.013 . 1 . . . . A 30 ILE HD12 . 30310 1 353 . 1 1 30 30 ILE HD13 H 1 0.704 0.013 . 1 . . . . A 30 ILE HD13 . 30310 1 354 . 1 1 30 30 ILE C C 13 177.682 0.000 . 1 . . . . A 30 ILE C . 30310 1 355 . 1 1 30 30 ILE CA C 13 63.473 0.073 . 1 . . . . A 30 ILE CA . 30310 1 356 . 1 1 30 30 ILE CB C 13 36.818 0.053 . 1 . . . . A 30 ILE CB . 30310 1 357 . 1 1 30 30 ILE CG1 C 13 28.447 0.010 . 1 . . . . A 30 ILE CG1 . 30310 1 358 . 1 1 30 30 ILE CG2 C 13 18.538 0.058 . 1 . . . . A 30 ILE CG2 . 30310 1 359 . 1 1 30 30 ILE CD1 C 13 12.004 0.041 . 1 . . . . A 30 ILE CD1 . 30310 1 360 . 1 1 30 30 ILE N N 15 116.432 0.020 . 1 . . . . A 30 ILE N . 30310 1 361 . 1 1 31 31 SER H H 1 8.215 0.005 . 1 . . . . A 31 SER H . 30310 1 362 . 1 1 31 31 SER HA H 1 4.109 0.016 . 1 . . . . A 31 SER HA . 30310 1 363 . 1 1 31 31 SER HB2 H 1 3.992 0.011 . 2 . . . . A 31 SER HB2 . 30310 1 364 . 1 1 31 31 SER HB3 H 1 3.992 0.011 . 2 . . . . A 31 SER HB3 . 30310 1 365 . 1 1 31 31 SER C C 13 177.281 0.000 . 1 . . . . A 31 SER C . 30310 1 366 . 1 1 31 31 SER CA C 13 61.535 0.098 . 1 . . . . A 31 SER CA . 30310 1 367 . 1 1 31 31 SER CB C 13 62.698 0.076 . 1 . . . . A 31 SER CB . 30310 1 368 . 1 1 31 31 SER N N 15 115.016 0.041 . 1 . . . . A 31 SER N . 30310 1 369 . 1 1 32 32 GLN H H 1 8.039 0.004 . 1 . . . . A 32 GLN H . 30310 1 370 . 1 1 32 32 GLN HA H 1 4.034 0.009 . 1 . . . . A 32 GLN HA . 30310 1 371 . 1 1 32 32 GLN HB2 H 1 2.165 0.005 . 2 . . . . A 32 GLN HB2 . 30310 1 372 . 1 1 32 32 GLN HB3 H 1 2.165 0.005 . 2 . . . . A 32 GLN HB3 . 30310 1 373 . 1 1 32 32 GLN HG2 H 1 2.513 0.000 . 2 . . . . A 32 GLN HG2 . 30310 1 374 . 1 1 32 32 GLN HG3 H 1 2.441 0.000 . 2 . . . . A 32 GLN HG3 . 30310 1 375 . 1 1 32 32 GLN HE21 H 1 7.449 0.000 . 2 . . . . A 32 GLN HE21 . 30310 1 376 . 1 1 32 32 GLN HE22 H 1 6.883 0.000 . 2 . . . . A 32 GLN HE22 . 30310 1 377 . 1 1 32 32 GLN C C 13 178.447 0.000 . 1 . . . . A 32 GLN C . 30310 1 378 . 1 1 32 32 GLN CA C 13 59.069 0.061 . 1 . . . . A 32 GLN CA . 30310 1 379 . 1 1 32 32 GLN CB C 13 28.443 0.054 . 1 . . . . A 32 GLN CB . 30310 1 380 . 1 1 32 32 GLN N N 15 119.150 0.026 . 1 . . . . A 32 GLN N . 30310 1 381 . 1 1 32 32 GLN NE2 N 15 111.704 0.000 . 1 . . . . A 32 GLN NE2 . 30310 1 382 . 1 1 33 33 MET H H 1 7.471 0.005 . 1 . . . . A 33 MET H . 30310 1 383 . 1 1 33 33 MET HA H 1 4.153 0.016 . 1 . . . . A 33 MET HA . 30310 1 384 . 1 1 33 33 MET HB2 H 1 2.346 0.003 . 2 . . . . A 33 MET HB2 . 30310 1 385 . 1 1 33 33 MET HB3 H 1 1.909 0.017 . 2 . . . . A 33 MET HB3 . 30310 1 386 . 1 1 33 33 MET HG2 H 1 2.687 0.012 . 2 . . . . A 33 MET HG2 . 30310 1 387 . 1 1 33 33 MET HG3 H 1 2.624 0.005 . 2 . . . . A 33 MET HG3 . 30310 1 388 . 1 1 33 33 MET HE1 H 1 1.979 0.004 . 1 . . . . A 33 MET HE1 . 30310 1 389 . 1 1 33 33 MET HE2 H 1 1.979 0.004 . 1 . . . . A 33 MET HE2 . 30310 1 390 . 1 1 33 33 MET HE3 H 1 1.979 0.004 . 1 . . . . A 33 MET HE3 . 30310 1 391 . 1 1 33 33 MET C C 13 178.332 0.000 . 1 . . . . A 33 MET C . 30310 1 392 . 1 1 33 33 MET CA C 13 58.681 0.071 . 1 . . . . A 33 MET CA . 30310 1 393 . 1 1 33 33 MET CB C 13 33.063 0.120 . 1 . . . . A 33 MET CB . 30310 1 394 . 1 1 33 33 MET CG C 13 32.916 0.052 . 1 . . . . A 33 MET CG . 30310 1 395 . 1 1 33 33 MET CE C 13 18.019 0.048 . 1 . . . . A 33 MET CE . 30310 1 396 . 1 1 33 33 MET N N 15 118.708 0.021 . 1 . . . . A 33 MET N . 30310 1 397 . 1 1 34 34 VAL H H 1 8.085 0.005 . 1 . . . . A 34 VAL H . 30310 1 398 . 1 1 34 34 VAL HA H 1 3.704 0.006 . 1 . . . . A 34 VAL HA . 30310 1 399 . 1 1 34 34 VAL HB H 1 2.174 0.008 . 1 . . . . A 34 VAL HB . 30310 1 400 . 1 1 34 34 VAL HG11 H 1 0.937 0.005 . 1 . . . . A 34 VAL HG11 . 30310 1 401 . 1 1 34 34 VAL HG12 H 1 0.937 0.005 . 1 . . . . A 34 VAL HG12 . 30310 1 402 . 1 1 34 34 VAL HG13 H 1 0.937 0.005 . 1 . . . . A 34 VAL HG13 . 30310 1 403 . 1 1 34 34 VAL HG21 H 1 0.999 0.005 . 1 . . . . A 34 VAL HG21 . 30310 1 404 . 1 1 34 34 VAL HG22 H 1 0.999 0.005 . 1 . . . . A 34 VAL HG22 . 30310 1 405 . 1 1 34 34 VAL HG23 H 1 0.999 0.005 . 1 . . . . A 34 VAL HG23 . 30310 1 406 . 1 1 34 34 VAL CA C 13 66.082 0.093 . 1 . . . . A 34 VAL CA . 30310 1 407 . 1 1 34 34 VAL CB C 13 32.050 0.101 . 1 . . . . A 34 VAL CB . 30310 1 408 . 1 1 34 34 VAL CG1 C 13 21.162 0.034 . 1 . . . . A 34 VAL CG1 . 30310 1 409 . 1 1 34 34 VAL CG2 C 13 23.052 0.044 . 1 . . . . A 34 VAL CG2 . 30310 1 410 . 1 1 34 34 VAL N N 15 119.694 0.034 . 1 . . . . A 34 VAL N . 30310 1 411 . 1 1 35 35 ARG H H 1 8.257 0.002 . 1 . . . . A 35 ARG H . 30310 1 412 . 1 1 35 35 ARG HA H 1 4.088 0.011 . 1 . . . . A 35 ARG HA . 30310 1 413 . 1 1 35 35 ARG HB2 H 1 1.888 0.000 . 2 . . . . A 35 ARG HB2 . 30310 1 414 . 1 1 35 35 ARG HB3 H 1 1.888 0.000 . 2 . . . . A 35 ARG HB3 . 30310 1 415 . 1 1 35 35 ARG C C 13 177.525 0.000 . 1 . . . . A 35 ARG C . 30310 1 416 . 1 1 35 35 ARG CA C 13 58.650 0.068 . 1 . . . . A 35 ARG CA . 30310 1 417 . 1 1 35 35 ARG CB C 13 30.274 0.115 . 1 . . . . A 35 ARG CB . 30310 1 418 . 1 1 35 35 ARG N N 15 120.522 0.024 . 1 . . . . A 35 ARG N . 30310 1 419 . 1 1 36 36 ALA H H 1 7.671 0.005 . 1 . . . . A 36 ALA H . 30310 1 420 . 1 1 36 36 ALA HA H 1 4.310 0.005 . 1 . . . . A 36 ALA HA . 30310 1 421 . 1 1 36 36 ALA HB1 H 1 1.522 0.002 . 1 . . . . A 36 ALA HB1 . 30310 1 422 . 1 1 36 36 ALA HB2 H 1 1.522 0.002 . 1 . . . . A 36 ALA HB2 . 30310 1 423 . 1 1 36 36 ALA HB3 H 1 1.522 0.002 . 1 . . . . A 36 ALA HB3 . 30310 1 424 . 1 1 36 36 ALA C C 13 178.354 0.000 . 1 . . . . A 36 ALA C . 30310 1 425 . 1 1 36 36 ALA CA C 13 52.809 0.038 . 1 . . . . A 36 ALA CA . 30310 1 426 . 1 1 36 36 ALA CB C 13 19.231 0.063 . 1 . . . . A 36 ALA CB . 30310 1 427 . 1 1 36 36 ALA N N 15 118.932 0.035 . 1 . . . . A 36 ALA N . 30310 1 428 . 1 1 37 37 GLY H H 1 7.877 0.004 . 1 . . . . A 37 GLY H . 30310 1 429 . 1 1 37 37 GLY HA2 H 1 3.960 0.001 . 2 . . . . A 37 GLY HA2 . 30310 1 430 . 1 1 37 37 GLY HA3 H 1 3.885 0.000 . 2 . . . . A 37 GLY HA3 . 30310 1 431 . 1 1 37 37 GLY C C 13 174.710 0.000 . 1 . . . . A 37 GLY C . 30310 1 432 . 1 1 37 37 GLY CA C 13 46.245 0.047 . 1 . . . . A 37 GLY CA . 30310 1 433 . 1 1 37 37 GLY N N 15 106.927 0.032 . 1 . . . . A 37 GLY N . 30310 1 434 . 1 1 38 38 ARG H H 1 7.610 0.004 . 1 . . . . A 38 ARG H . 30310 1 435 . 1 1 38 38 ARG HA H 1 4.253 0.006 . 1 . . . . A 38 ARG HA . 30310 1 436 . 1 1 38 38 ARG HB2 H 1 1.700 0.010 . 2 . . . . A 38 ARG HB2 . 30310 1 437 . 1 1 38 38 ARG HB3 H 1 1.700 0.010 . 2 . . . . A 38 ARG HB3 . 30310 1 438 . 1 1 38 38 ARG HD2 H 1 3.203 0.000 . 2 . . . . A 38 ARG HD2 . 30310 1 439 . 1 1 38 38 ARG HD3 H 1 3.203 0.000 . 2 . . . . A 38 ARG HD3 . 30310 1 440 . 1 1 38 38 ARG C C 13 175.787 0.000 . 1 . . . . A 38 ARG C . 30310 1 441 . 1 1 38 38 ARG CA C 13 55.623 0.033 . 1 . . . . A 38 ARG CA . 30310 1 442 . 1 1 38 38 ARG CB C 13 30.983 0.102 . 1 . . . . A 38 ARG CB . 30310 1 443 . 1 1 38 38 ARG N N 15 118.429 0.039 . 1 . . . . A 38 ARG N . 30310 1 444 . 1 1 39 39 CYS H H 1 8.799 0.002 . 1 . . . . A 39 CYS H . 30310 1 445 . 1 1 39 39 CYS HA H 1 4.553 0.008 . 1 . . . . A 39 CYS HA . 30310 1 446 . 1 1 39 39 CYS HB2 H 1 2.912 0.005 . 2 . . . . A 39 CYS HB2 . 30310 1 447 . 1 1 39 39 CYS HB3 H 1 2.844 0.003 . 2 . . . . A 39 CYS HB3 . 30310 1 448 . 1 1 39 39 CYS C C 13 173.958 0.000 . 1 . . . . A 39 CYS C . 30310 1 449 . 1 1 39 39 CYS CA C 13 59.109 0.004 . 1 . . . . A 39 CYS CA . 30310 1 450 . 1 1 39 39 CYS CB C 13 26.682 0.051 . 1 . . . . A 39 CYS CB . 30310 1 451 . 1 1 39 39 CYS N N 15 124.028 0.035 . 1 . . . . A 39 CYS N . 30310 1 452 . 1 1 40 40 ILE H H 1 7.656 0.005 . 1 . . . . A 40 ILE H . 30310 1 453 . 1 1 40 40 ILE HA H 1 4.380 0.007 . 1 . . . . A 40 ILE HA . 30310 1 454 . 1 1 40 40 ILE HB H 1 1.713 0.010 . 1 . . . . A 40 ILE HB . 30310 1 455 . 1 1 40 40 ILE HG12 H 1 1.340 0.007 . 2 . . . . A 40 ILE HG12 . 30310 1 456 . 1 1 40 40 ILE HG13 H 1 1.023 0.006 . 2 . . . . A 40 ILE HG13 . 30310 1 457 . 1 1 40 40 ILE HG21 H 1 0.756 0.007 . 1 . . . . A 40 ILE HG21 . 30310 1 458 . 1 1 40 40 ILE HG22 H 1 0.756 0.007 . 1 . . . . A 40 ILE HG22 . 30310 1 459 . 1 1 40 40 ILE HG23 H 1 0.756 0.007 . 1 . . . . A 40 ILE HG23 . 30310 1 460 . 1 1 40 40 ILE HD11 H 1 0.750 0.004 . 1 . . . . A 40 ILE HD11 . 30310 1 461 . 1 1 40 40 ILE HD12 H 1 0.750 0.004 . 1 . . . . A 40 ILE HD12 . 30310 1 462 . 1 1 40 40 ILE HD13 H 1 0.750 0.004 . 1 . . . . A 40 ILE HD13 . 30310 1 463 . 1 1 40 40 ILE C C 13 173.718 0.000 . 1 . . . . A 40 ILE C . 30310 1 464 . 1 1 40 40 ILE CA C 13 59.329 0.056 . 1 . . . . A 40 ILE CA . 30310 1 465 . 1 1 40 40 ILE CB C 13 40.801 0.100 . 1 . . . . A 40 ILE CB . 30310 1 466 . 1 1 40 40 ILE CG1 C 13 26.880 0.007 . 1 . . . . A 40 ILE CG1 . 30310 1 467 . 1 1 40 40 ILE CG2 C 13 18.457 0.038 . 1 . . . . A 40 ILE CG2 . 30310 1 468 . 1 1 40 40 ILE CD1 C 13 13.656 0.043 . 1 . . . . A 40 ILE CD1 . 30310 1 469 . 1 1 40 40 ILE N N 15 124.679 0.028 . 1 . . . . A 40 ILE N . 30310 1 470 . 1 1 41 41 ASP H H 1 8.702 0.003 . 1 . . . . A 41 ASP H . 30310 1 471 . 1 1 41 41 ASP HA H 1 5.158 0.011 . 1 . . . . A 41 ASP HA . 30310 1 472 . 1 1 41 41 ASP HB2 H 1 2.444 0.007 . 2 . . . . A 41 ASP HB2 . 30310 1 473 . 1 1 41 41 ASP HB3 H 1 2.131 0.009 . 2 . . . . A 41 ASP HB3 . 30310 1 474 . 1 1 41 41 ASP C C 13 175.166 0.000 . 1 . . . . A 41 ASP C . 30310 1 475 . 1 1 41 41 ASP CA C 13 53.847 0.026 . 1 . . . . A 41 ASP CA . 30310 1 476 . 1 1 41 41 ASP CB C 13 43.468 0.060 . 1 . . . . A 41 ASP CB . 30310 1 477 . 1 1 41 41 ASP N N 15 124.812 0.038 . 1 . . . . A 41 ASP N . 30310 1 478 . 1 1 42 42 ILE H H 1 9.371 0.006 . 1 . . . . A 42 ILE H . 30310 1 479 . 1 1 42 42 ILE HA H 1 4.367 0.010 . 1 . . . . A 42 ILE HA . 30310 1 480 . 1 1 42 42 ILE HB H 1 1.971 0.008 . 1 . . . . A 42 ILE HB . 30310 1 481 . 1 1 42 42 ILE HG12 H 1 1.360 0.004 . 2 . . . . A 42 ILE HG12 . 30310 1 482 . 1 1 42 42 ILE HG13 H 1 0.984 0.004 . 2 . . . . A 42 ILE HG13 . 30310 1 483 . 1 1 42 42 ILE HG21 H 1 0.557 0.004 . 1 . . . . A 42 ILE HG21 . 30310 1 484 . 1 1 42 42 ILE HG22 H 1 0.557 0.004 . 1 . . . . A 42 ILE HG22 . 30310 1 485 . 1 1 42 42 ILE HG23 H 1 0.557 0.004 . 1 . . . . A 42 ILE HG23 . 30310 1 486 . 1 1 42 42 ILE HD11 H 1 0.591 0.008 . 1 . . . . A 42 ILE HD11 . 30310 1 487 . 1 1 42 42 ILE HD12 H 1 0.591 0.008 . 1 . . . . A 42 ILE HD12 . 30310 1 488 . 1 1 42 42 ILE HD13 H 1 0.591 0.008 . 1 . . . . A 42 ILE HD13 . 30310 1 489 . 1 1 42 42 ILE C C 13 174.801 0.000 . 1 . . . . A 42 ILE C . 30310 1 490 . 1 1 42 42 ILE CA C 13 58.243 0.044 . 1 . . . . A 42 ILE CA . 30310 1 491 . 1 1 42 42 ILE CB C 13 37.787 0.044 . 1 . . . . A 42 ILE CB . 30310 1 492 . 1 1 42 42 ILE CG2 C 13 18.490 0.053 . 1 . . . . A 42 ILE CG2 . 30310 1 493 . 1 1 42 42 ILE CD1 C 13 11.381 0.041 . 1 . . . . A 42 ILE CD1 . 30310 1 494 . 1 1 42 42 ILE N N 15 122.624 0.040 . 1 . . . . A 42 ILE N . 30310 1 495 . 1 1 43 43 GLU H H 1 8.851 0.003 . 1 . . . . A 43 GLU H . 30310 1 496 . 1 1 43 43 GLU HA H 1 4.563 0.007 . 1 . . . . A 43 GLU HA . 30310 1 497 . 1 1 43 43 GLU HB2 H 1 2.050 0.000 . 2 . . . . A 43 GLU HB2 . 30310 1 498 . 1 1 43 43 GLU HB3 H 1 1.597 0.010 . 2 . . . . A 43 GLU HB3 . 30310 1 499 . 1 1 43 43 GLU C C 13 174.150 0.000 . 1 . . . . A 43 GLU C . 30310 1 500 . 1 1 43 43 GLU CA C 13 55.402 0.017 . 1 . . . . A 43 GLU CA . 30310 1 501 . 1 1 43 43 GLU CB C 13 31.547 0.045 . 1 . . . . A 43 GLU CB . 30310 1 502 . 1 1 43 43 GLU N N 15 124.667 0.043 . 1 . . . . A 43 GLU N . 30310 1 503 . 1 1 44 44 LEU H H 1 8.763 0.003 . 1 . . . . A 44 LEU H . 30310 1 504 . 1 1 44 44 LEU HA H 1 5.047 0.007 . 1 . . . . A 44 LEU HA . 30310 1 505 . 1 1 44 44 LEU HB2 H 1 1.686 0.014 . 2 . . . . A 44 LEU HB2 . 30310 1 506 . 1 1 44 44 LEU HB3 H 1 1.324 0.010 . 2 . . . . A 44 LEU HB3 . 30310 1 507 . 1 1 44 44 LEU HG H 1 1.498 0.001 . 1 . . . . A 44 LEU HG . 30310 1 508 . 1 1 44 44 LEU HD11 H 1 0.821 0.004 . 1 . . . . A 44 LEU HD11 . 30310 1 509 . 1 1 44 44 LEU HD12 H 1 0.821 0.004 . 1 . . . . A 44 LEU HD12 . 30310 1 510 . 1 1 44 44 LEU HD13 H 1 0.821 0.004 . 1 . . . . A 44 LEU HD13 . 30310 1 511 . 1 1 44 44 LEU HD21 H 1 0.756 0.006 . 1 . . . . A 44 LEU HD21 . 30310 1 512 . 1 1 44 44 LEU HD22 H 1 0.756 0.006 . 1 . . . . A 44 LEU HD22 . 30310 1 513 . 1 1 44 44 LEU HD23 H 1 0.756 0.006 . 1 . . . . A 44 LEU HD23 . 30310 1 514 . 1 1 44 44 LEU C C 13 176.764 0.000 . 1 . . . . A 44 LEU C . 30310 1 515 . 1 1 44 44 LEU CA C 13 53.809 0.031 . 1 . . . . A 44 LEU CA . 30310 1 516 . 1 1 44 44 LEU CB C 13 44.112 0.089 . 1 . . . . A 44 LEU CB . 30310 1 517 . 1 1 44 44 LEU CD1 C 13 25.154 0.045 . 1 . . . . A 44 LEU CD1 . 30310 1 518 . 1 1 44 44 LEU CD2 C 13 25.953 0.076 . 1 . . . . A 44 LEU CD2 . 30310 1 519 . 1 1 44 44 LEU N N 15 123.476 0.039 . 1 . . . . A 44 LEU N . 30310 1 520 . 1 1 45 45 TYR H H 1 8.812 0.004 . 1 . . . . A 45 TYR H . 30310 1 521 . 1 1 45 45 TYR HA H 1 4.577 0.011 . 1 . . . . A 45 TYR HA . 30310 1 522 . 1 1 45 45 TYR HB2 H 1 3.093 0.008 . 2 . . . . A 45 TYR HB2 . 30310 1 523 . 1 1 45 45 TYR HB3 H 1 3.279 0.009 . 2 . . . . A 45 TYR HB3 . 30310 1 524 . 1 1 45 45 TYR HD1 H 1 7.176 0.006 . 3 . . . . A 45 TYR HD1 . 30310 1 525 . 1 1 45 45 TYR HD2 H 1 7.176 0.006 . 3 . . . . A 45 TYR HD2 . 30310 1 526 . 1 1 45 45 TYR HE1 H 1 6.681 0.007 . 3 . . . . A 45 TYR HE1 . 30310 1 527 . 1 1 45 45 TYR HE2 H 1 6.681 0.007 . 3 . . . . A 45 TYR HE2 . 30310 1 528 . 1 1 45 45 TYR CA C 13 58.455 0.004 . 1 . . . . A 45 TYR CA . 30310 1 529 . 1 1 45 45 TYR CB C 13 40.392 0.082 . 1 . . . . A 45 TYR CB . 30310 1 530 . 1 1 45 45 TYR N N 15 126.319 0.009 . 1 . . . . A 45 TYR N . 30310 1 531 . 1 1 46 46 THR HA H 1 4.041 0.006 . 1 . . . . A 46 THR HA . 30310 1 532 . 1 1 46 46 THR HB H 1 4.350 0.006 . 1 . . . . A 46 THR HB . 30310 1 533 . 1 1 46 46 THR HG21 H 1 1.360 0.005 . 1 . . . . A 46 THR HG21 . 30310 1 534 . 1 1 46 46 THR HG22 H 1 1.360 0.005 . 1 . . . . A 46 THR HG22 . 30310 1 535 . 1 1 46 46 THR HG23 H 1 1.360 0.005 . 1 . . . . A 46 THR HG23 . 30310 1 536 . 1 1 46 46 THR C C 13 174.958 0.000 . 1 . . . . A 46 THR C . 30310 1 537 . 1 1 46 46 THR CA C 13 65.516 0.072 . 1 . . . . A 46 THR CA . 30310 1 538 . 1 1 46 46 THR CB C 13 68.912 0.047 . 1 . . . . A 46 THR CB . 30310 1 539 . 1 1 46 46 THR CG2 C 13 22.285 0.000 . 1 . . . . A 46 THR CG2 . 30310 1 540 . 1 1 47 47 ASP H H 1 8.133 0.005 . 1 . . . . A 47 ASP H . 30310 1 541 . 1 1 47 47 ASP HA H 1 4.524 0.006 . 1 . . . . A 47 ASP HA . 30310 1 542 . 1 1 47 47 ASP HB2 H 1 3.056 0.011 . 2 . . . . A 47 ASP HB2 . 30310 1 543 . 1 1 47 47 ASP HB3 H 1 2.637 0.006 . 2 . . . . A 47 ASP HB3 . 30310 1 544 . 1 1 47 47 ASP C C 13 176.905 0.000 . 1 . . . . A 47 ASP C . 30310 1 545 . 1 1 47 47 ASP CA C 13 53.698 0.053 . 1 . . . . A 47 ASP CA . 30310 1 546 . 1 1 47 47 ASP CB C 13 40.029 0.052 . 1 . . . . A 47 ASP CB . 30310 1 547 . 1 1 47 47 ASP N N 15 118.643 0.025 . 1 . . . . A 47 ASP N . 30310 1 548 . 1 1 48 48 GLY H H 1 8.093 0.004 . 1 . . . . A 48 GLY H . 30310 1 549 . 1 1 48 48 GLY HA2 H 1 4.405 0.006 . 2 . . . . A 48 GLY HA2 . 30310 1 550 . 1 1 48 48 GLY HA3 H 1 3.669 0.005 . 2 . . . . A 48 GLY HA3 . 30310 1 551 . 1 1 48 48 GLY C C 13 174.614 0.000 . 1 . . . . A 48 GLY C . 30310 1 552 . 1 1 48 48 GLY CA C 13 44.943 0.043 . 1 . . . . A 48 GLY CA . 30310 1 553 . 1 1 48 48 GLY N N 15 108.033 0.034 . 1 . . . . A 48 GLY N . 30310 1 554 . 1 1 49 49 ARG H H 1 7.867 0.001 . 1 . . . . A 49 ARG H . 30310 1 555 . 1 1 49 49 ARG HA H 1 4.253 0.007 . 1 . . . . A 49 ARG HA . 30310 1 556 . 1 1 49 49 ARG HB2 H 1 1.856 0.003 . 2 . . . . A 49 ARG HB2 . 30310 1 557 . 1 1 49 49 ARG HB3 H 1 1.624 0.012 . 2 . . . . A 49 ARG HB3 . 30310 1 558 . 1 1 49 49 ARG HG2 H 1 1.552 0.000 . 2 . . . . A 49 ARG HG2 . 30310 1 559 . 1 1 49 49 ARG HG3 H 1 1.552 0.000 . 2 . . . . A 49 ARG HG3 . 30310 1 560 . 1 1 49 49 ARG HD2 H 1 3.014 0.017 . 2 . . . . A 49 ARG HD2 . 30310 1 561 . 1 1 49 49 ARG HD3 H 1 3.014 0.017 . 2 . . . . A 49 ARG HD3 . 30310 1 562 . 1 1 49 49 ARG HE H 1 7.947 0.001 . 1 . . . . A 49 ARG HE . 30310 1 563 . 1 1 49 49 ARG C C 13 174.991 0.000 . 1 . . . . A 49 ARG C . 30310 1 564 . 1 1 49 49 ARG CA C 13 57.536 0.036 . 1 . . . . A 49 ARG CA . 30310 1 565 . 1 1 49 49 ARG CB C 13 31.088 0.067 . 1 . . . . A 49 ARG CB . 30310 1 566 . 1 1 49 49 ARG N N 15 121.801 0.034 . 1 . . . . A 49 ARG N . 30310 1 567 . 1 1 49 49 ARG NE N 15 85.37 0.003 . 1 . . . . A 49 ARG NE . 30310 1 568 . 1 1 50 50 VAL H H 1 8.047 0.003 . 1 . . . . A 50 VAL H . 30310 1 569 . 1 1 50 50 VAL HA H 1 5.425 0.011 . 1 . . . . A 50 VAL HA . 30310 1 570 . 1 1 50 50 VAL HB H 1 1.717 0.008 . 1 . . . . A 50 VAL HB . 30310 1 571 . 1 1 50 50 VAL HG11 H 1 0.751 0.005 . 1 . . . . A 50 VAL HG11 . 30310 1 572 . 1 1 50 50 VAL HG12 H 1 0.751 0.005 . 1 . . . . A 50 VAL HG12 . 30310 1 573 . 1 1 50 50 VAL HG13 H 1 0.751 0.005 . 1 . . . . A 50 VAL HG13 . 30310 1 574 . 1 1 50 50 VAL HG21 H 1 0.853 0.005 . 1 . . . . A 50 VAL HG21 . 30310 1 575 . 1 1 50 50 VAL HG22 H 1 0.853 0.005 . 1 . . . . A 50 VAL HG22 . 30310 1 576 . 1 1 50 50 VAL HG23 H 1 0.853 0.005 . 1 . . . . A 50 VAL HG23 . 30310 1 577 . 1 1 50 50 VAL C C 13 175.105 0.000 . 1 . . . . A 50 VAL C . 30310 1 578 . 1 1 50 50 VAL CA C 13 59.901 0.024 . 1 . . . . A 50 VAL CA . 30310 1 579 . 1 1 50 50 VAL CB C 13 35.159 0.087 . 1 . . . . A 50 VAL CB . 30310 1 580 . 1 1 50 50 VAL CG1 C 13 22.347 0.047 . 1 . . . . A 50 VAL CG1 . 30310 1 581 . 1 1 50 50 VAL CG2 C 13 20.618 0.055 . 1 . . . . A 50 VAL CG2 . 30310 1 582 . 1 1 50 50 VAL N N 15 119.779 0.038 . 1 . . . . A 50 VAL N . 30310 1 583 . 1 1 51 51 GLU H H 1 8.980 0.005 . 1 . . . . A 51 GLU H . 30310 1 584 . 1 1 51 51 GLU HA H 1 4.664 0.008 . 1 . . . . A 51 GLU HA . 30310 1 585 . 1 1 51 51 GLU HB2 H 1 2.123 0.008 . 2 . . . . A 51 GLU HB2 . 30310 1 586 . 1 1 51 51 GLU HB3 H 1 2.007 0.006 . 2 . . . . A 51 GLU HB3 . 30310 1 587 . 1 1 51 51 GLU C C 13 174.809 0.000 . 1 . . . . A 51 GLU C . 30310 1 588 . 1 1 51 51 GLU CA C 13 54.490 0.040 . 1 . . . . A 51 GLU CA . 30310 1 589 . 1 1 51 51 GLU CB C 13 34.637 0.086 . 1 . . . . A 51 GLU CB . 30310 1 590 . 1 1 51 51 GLU N N 15 121.104 0.030 . 1 . . . . A 51 GLU N . 30310 1 591 . 1 1 52 52 CYS H H 1 9.097 0.004 . 1 . . . . A 52 CYS H . 30310 1 592 . 1 1 52 52 CYS HA H 1 4.682 0.008 . 1 . . . . A 52 CYS HA . 30310 1 593 . 1 1 52 52 CYS HB2 H 1 2.900 0.010 . 2 . . . . A 52 CYS HB2 . 30310 1 594 . 1 1 52 52 CYS HB3 H 1 2.521 0.009 . 2 . . . . A 52 CYS HB3 . 30310 1 595 . 1 1 52 52 CYS CA C 13 59.054 0.008 . 1 . . . . A 52 CYS CA . 30310 1 596 . 1 1 52 52 CYS CB C 13 28.333 0.054 . 1 . . . . A 52 CYS CB . 30310 1 597 . 1 1 52 52 CYS N N 15 121.640 0.026 . 1 . . . . A 52 CYS N . 30310 1 598 . 1 1 53 53 ARG H H 1 9.581 0.004 . 1 . . . . A 53 ARG H . 30310 1 599 . 1 1 53 53 ARG HA H 1 4.066 0.012 . 1 . . . . A 53 ARG HA . 30310 1 600 . 1 1 53 53 ARG HB2 H 1 1.827 0.000 . 2 . . . . A 53 ARG HB2 . 30310 1 601 . 1 1 53 53 ARG HB3 H 1 1.827 0.000 . 2 . . . . A 53 ARG HB3 . 30310 1 602 . 1 1 53 53 ARG C C 13 177.491 0.000 . 1 . . . . A 53 ARG C . 30310 1 603 . 1 1 53 53 ARG CA C 13 58.963 0.045 . 1 . . . . A 53 ARG CA . 30310 1 604 . 1 1 53 53 ARG CB C 13 29.837 0.052 . 1 . . . . A 53 ARG CB . 30310 1 605 . 1 1 53 53 ARG N N 15 130.399 0.048 . 1 . . . . A 53 ARG N . 30310 1 606 . 1 1 54 54 GLU H H 1 8.511 0.003 . 1 . . . . A 54 GLU H . 30310 1 607 . 1 1 54 54 GLU HA H 1 4.166 0.012 . 1 . . . . A 54 GLU HA . 30310 1 608 . 1 1 54 54 GLU HB2 H 1 2.045 0.007 . 2 . . . . A 54 GLU HB2 . 30310 1 609 . 1 1 54 54 GLU HB3 H 1 1.944 0.002 . 2 . . . . A 54 GLU HB3 . 30310 1 610 . 1 1 54 54 GLU HG2 H 1 2.354 0.007 . 2 . . . . A 54 GLU HG2 . 30310 1 611 . 1 1 54 54 GLU HG3 H 1 2.262 0.004 . 2 . . . . A 54 GLU HG3 . 30310 1 612 . 1 1 54 54 GLU C C 13 176.256 0.000 . 1 . . . . A 54 GLU C . 30310 1 613 . 1 1 54 54 GLU CA C 13 58.463 0.014 . 1 . . . . A 54 GLU CA . 30310 1 614 . 1 1 54 54 GLU CB C 13 30.032 0.123 . 1 . . . . A 54 GLU CB . 30310 1 615 . 1 1 54 54 GLU CG C 13 37.332 0.006 . 1 . . . . A 54 GLU CG . 30310 1 616 . 1 1 54 54 GLU N N 15 117.141 0.022 . 1 . . . . A 54 GLU N . 30310 1 617 . 1 1 55 55 LEU H H 1 7.328 0.007 . 1 . . . . A 55 LEU H . 30310 1 618 . 1 1 55 55 LEU HA H 1 4.438 0.014 . 1 . . . . A 55 LEU HA . 30310 1 619 . 1 1 55 55 LEU HB2 H 1 1.527 0.012 . 2 . . . . A 55 LEU HB2 . 30310 1 620 . 1 1 55 55 LEU HB3 H 1 1.527 0.012 . 2 . . . . A 55 LEU HB3 . 30310 1 621 . 1 1 55 55 LEU HG H 1 1.513 0.000 . 1 . . . . A 55 LEU HG . 30310 1 622 . 1 1 55 55 LEU HD11 H 1 0.777 0.008 . 1 . . . . A 55 LEU HD11 . 30310 1 623 . 1 1 55 55 LEU HD12 H 1 0.777 0.008 . 1 . . . . A 55 LEU HD12 . 30310 1 624 . 1 1 55 55 LEU HD13 H 1 0.777 0.008 . 1 . . . . A 55 LEU HD13 . 30310 1 625 . 1 1 55 55 LEU HD21 H 1 0.785 0.007 . 1 . . . . A 55 LEU HD21 . 30310 1 626 . 1 1 55 55 LEU HD22 H 1 0.785 0.007 . 1 . . . . A 55 LEU HD22 . 30310 1 627 . 1 1 55 55 LEU HD23 H 1 0.785 0.007 . 1 . . . . A 55 LEU HD23 . 30310 1 628 . 1 1 55 55 LEU C C 13 175.388 0.000 . 1 . . . . A 55 LEU C . 30310 1 629 . 1 1 55 55 LEU CA C 13 54.347 0.023 . 1 . . . . A 55 LEU CA . 30310 1 630 . 1 1 55 55 LEU CB C 13 43.562 0.099 . 1 . . . . A 55 LEU CB . 30310 1 631 . 1 1 55 55 LEU CG C 13 27.421 0.000 . 1 . . . . A 55 LEU CG . 30310 1 632 . 1 1 55 55 LEU CD1 C 13 26.119 0.031 . 1 . . . . A 55 LEU CD1 . 30310 1 633 . 1 1 55 55 LEU CD2 C 13 24.307 0.039 . 1 . . . . A 55 LEU CD2 . 30310 1 634 . 1 1 55 55 LEU N N 15 118.521 0.025 . 1 . . . . A 55 LEU N . 30310 1 635 . 1 1 56 56 ARG H H 1 7.825 0.004 . 1 . . . . A 56 ARG H . 30310 1 636 . 1 1 56 56 ARG HA H 1 4.699 0.013 . 1 . . . . A 56 ARG HA . 30310 1 637 . 1 1 56 56 ARG HB2 H 1 1.945 0.005 . 2 . . . . A 56 ARG HB2 . 30310 1 638 . 1 1 56 56 ARG HB3 H 1 1.785 0.003 . 2 . . . . A 56 ARG HB3 . 30310 1 639 . 1 1 56 56 ARG HG2 H 1 1.712 0.000 . 2 . . . . A 56 ARG HG2 . 30310 1 640 . 1 1 56 56 ARG HG3 H 1 1.712 0.000 . 2 . . . . A 56 ARG HG3 . 30310 1 641 . 1 1 56 56 ARG HD2 H 1 3.243 0.008 . 2 . . . . A 56 ARG HD2 . 30310 1 642 . 1 1 56 56 ARG HD3 H 1 3.243 0.008 . 2 . . . . A 56 ARG HD3 . 30310 1 643 . 1 1 56 56 ARG HE H 1 7.740 0.002 . 1 . . . . A 56 ARG HE . 30310 1 644 . 1 1 56 56 ARG CA C 13 53.663 0.067 . 1 . . . . A 56 ARG CA . 30310 1 645 . 1 1 56 56 ARG CB C 13 30.622 0.008 . 1 . . . . A 56 ARG CB . 30310 1 646 . 1 1 56 56 ARG N N 15 120.441 0.027 . 1 . . . . A 56 ARG N . 30310 1 647 . 1 1 56 56 ARG NE N 15 84.85 0.033 . 1 . . . . A 56 ARG NE . 30310 1 648 . 1 1 57 57 PRO HA H 1 4.421 0.006 . 1 . . . . A 57 PRO HA . 30310 1 649 . 1 1 57 57 PRO HB2 H 1 2.335 0.007 . 2 . . . . A 57 PRO HB2 . 30310 1 650 . 1 1 57 57 PRO HB3 H 1 1.952 0.008 . 2 . . . . A 57 PRO HB3 . 30310 1 651 . 1 1 57 57 PRO HG2 H 1 2.057 0.004 . 2 . . . . A 57 PRO HG2 . 30310 1 652 . 1 1 57 57 PRO HG3 H 1 2.057 0.004 . 2 . . . . A 57 PRO HG3 . 30310 1 653 . 1 1 57 57 PRO HD2 H 1 3.726 0.004 . 2 . . . . A 57 PRO HD2 . 30310 1 654 . 1 1 57 57 PRO HD3 H 1 3.726 0.004 . 2 . . . . A 57 PRO HD3 . 30310 1 655 . 1 1 57 57 PRO C C 13 176.984 0.000 . 1 . . . . A 57 PRO C . 30310 1 656 . 1 1 57 57 PRO CA C 13 64.055 0.074 . 1 . . . . A 57 PRO CA . 30310 1 657 . 1 1 57 57 PRO CB C 13 32.157 0.084 . 1 . . . . A 57 PRO CB . 30310 1 658 . 1 1 57 57 PRO CG C 13 27.528 0.048 . 1 . . . . A 57 PRO CG . 30310 1 659 . 1 1 57 57 PRO CD C 13 50.792 0.025 . 1 . . . . A 57 PRO CD . 30310 1 660 . 1 1 58 58 ASP H H 1 8.566 0.006 . 1 . . . . A 58 ASP H . 30310 1 661 . 1 1 58 58 ASP HA H 1 4.507 0.005 . 1 . . . . A 58 ASP HA . 30310 1 662 . 1 1 58 58 ASP HB2 H 1 2.658 0.007 . 2 . . . . A 58 ASP HB2 . 30310 1 663 . 1 1 58 58 ASP HB3 H 1 2.658 0.007 . 2 . . . . A 58 ASP HB3 . 30310 1 664 . 1 1 58 58 ASP C C 13 176.474 0.000 . 1 . . . . A 58 ASP C . 30310 1 665 . 1 1 58 58 ASP CA C 13 54.570 0.044 . 1 . . . . A 58 ASP CA . 30310 1 666 . 1 1 58 58 ASP CB C 13 40.510 0.053 . 1 . . . . A 58 ASP CB . 30310 1 667 . 1 1 58 58 ASP N N 15 118.460 0.019 . 1 . . . . A 58 ASP N . 30310 1 668 . 1 1 59 59 VAL H H 1 7.759 0.006 . 1 . . . . A 59 VAL H . 30310 1 669 . 1 1 59 59 VAL HA H 1 4.005 0.008 . 1 . . . . A 59 VAL HA . 30310 1 670 . 1 1 59 59 VAL HB H 1 1.971 0.007 . 1 . . . . A 59 VAL HB . 30310 1 671 . 1 1 59 59 VAL HG11 H 1 0.697 0.005 . 1 . . . . A 59 VAL HG11 . 30310 1 672 . 1 1 59 59 VAL HG12 H 1 0.697 0.005 . 1 . . . . A 59 VAL HG12 . 30310 1 673 . 1 1 59 59 VAL HG13 H 1 0.697 0.005 . 1 . . . . A 59 VAL HG13 . 30310 1 674 . 1 1 59 59 VAL HG21 H 1 0.784 0.006 . 1 . . . . A 59 VAL HG21 . 30310 1 675 . 1 1 59 59 VAL HG22 H 1 0.784 0.006 . 1 . . . . A 59 VAL HG22 . 30310 1 676 . 1 1 59 59 VAL HG23 H 1 0.784 0.006 . 1 . . . . A 59 VAL HG23 . 30310 1 677 . 1 1 59 59 VAL C C 13 176.167 0.000 . 1 . . . . A 59 VAL C . 30310 1 678 . 1 1 59 59 VAL CA C 13 62.861 0.032 . 1 . . . . A 59 VAL CA . 30310 1 679 . 1 1 59 59 VAL CB C 13 32.806 0.085 . 1 . . . . A 59 VAL CB . 30310 1 680 . 1 1 59 59 VAL CG1 C 13 21.150 0.034 . 1 . . . . A 59 VAL CG1 . 30310 1 681 . 1 1 59 59 VAL CG2 C 13 20.674 0.038 . 1 . . . . A 59 VAL CG2 . 30310 1 682 . 1 1 59 59 VAL N N 15 118.811 0.024 . 1 . . . . A 59 VAL N . 30310 1 683 . 1 1 60 60 PHE H H 1 8.185 0.006 . 1 . . . . A 60 PHE H . 30310 1 684 . 1 1 60 60 PHE HA H 1 4.566 0.011 . 1 . . . . A 60 PHE HA . 30310 1 685 . 1 1 60 60 PHE HB2 H 1 3.177 0.010 . 2 . . . . A 60 PHE HB2 . 30310 1 686 . 1 1 60 60 PHE HB3 H 1 2.987 0.005 . 2 . . . . A 60 PHE HB3 . 30310 1 687 . 1 1 60 60 PHE HD1 H 1 7.272 0.014 . 3 . . . . A 60 PHE HD1 . 30310 1 688 . 1 1 60 60 PHE HD2 H 1 7.272 0.014 . 3 . . . . A 60 PHE HD2 . 30310 1 689 . 1 1 60 60 PHE C C 13 176.441 0.000 . 1 . . . . A 60 PHE C . 30310 1 690 . 1 1 60 60 PHE CA C 13 58.456 0.036 . 1 . . . . A 60 PHE CA . 30310 1 691 . 1 1 60 60 PHE CB C 13 39.602 0.042 . 1 . . . . A 60 PHE CB . 30310 1 692 . 1 1 60 60 PHE N N 15 121.644 0.023 . 1 . . . . A 60 PHE N . 30310 1 693 . 1 1 61 61 GLY H H 1 8.278 0.004 . 1 . . . . A 61 GLY H . 30310 1 694 . 1 1 61 61 GLY HA2 H 1 3.892 0.004 . 2 . . . . A 61 GLY HA2 . 30310 1 695 . 1 1 61 61 GLY HA3 H 1 3.892 0.004 . 2 . . . . A 61 GLY HA3 . 30310 1 696 . 1 1 61 61 GLY C C 13 173.878 0.000 . 1 . . . . A 61 GLY C . 30310 1 697 . 1 1 61 61 GLY CA C 13 45.549 0.040 . 1 . . . . A 61 GLY CA . 30310 1 698 . 1 1 61 61 GLY N N 15 110.241 0.014 . 1 . . . . A 61 GLY N . 30310 1 699 . 1 1 62 62 ALA H H 1 8.106 0.002 . 1 . . . . A 62 ALA H . 30310 1 700 . 1 1 62 62 ALA HA H 1 4.288 0.009 . 1 . . . . A 62 ALA HA . 30310 1 701 . 1 1 62 62 ALA HB1 H 1 1.383 0.008 . 1 . . . . A 62 ALA HB1 . 30310 1 702 . 1 1 62 62 ALA HB2 H 1 1.383 0.008 . 1 . . . . A 62 ALA HB2 . 30310 1 703 . 1 1 62 62 ALA HB3 H 1 1.383 0.008 . 1 . . . . A 62 ALA HB3 . 30310 1 704 . 1 1 62 62 ALA C C 13 177.838 0.000 . 1 . . . . A 62 ALA C . 30310 1 705 . 1 1 62 62 ALA CA C 13 52.693 0.045 . 1 . . . . A 62 ALA CA . 30310 1 706 . 1 1 62 62 ALA CB C 13 19.363 0.057 . 1 . . . . A 62 ALA CB . 30310 1 707 . 1 1 62 62 ALA N N 15 123.447 0.032 . 1 . . . . A 62 ALA N . 30310 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 30310 _Spectral_peak_list.ID 1 _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.Experiment_ID 1 _Spectral_peak_list.Experiment_name 3D_15N-separated_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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 1001 125.432 3.764 8.385 1 U 2.67E+05 0 e 0 17 5 16 1002 125.432 4.564 8.387 1 U 2.45E+05 0 e 0 17 13 16 1003 125.432 1.316 8.387 1 U 3.76E+05 0 e 0 17 21 16 1004 124.274 5.102 8.491 1 U 4.78E+04 0 e 0 34 28 33 1005 124.274 4.558 8.489 1 U 2.33E+05 0 e 0 34 13 33 1006 124.274 1.584 8.491 1 U 7.66E+04 0 e 0 34 35 33 1007 124.274 1.339 8.491 1 U 5.25E+04 0 e 0 34 31 33 1008 123.957 5.096 9.228 1 U 2.73E+05 0 e 0 48 28 47 1009 125.719 5.055 8.939 1 U 2.82E+05 0 e 0 72 56 71 1010 125.719 3.992 8.940 1 U 8.07E+04 0 e 0 72 67 71 1011 125.719 2.028 8.937 1 U 1.29E+05 0 e 0 72 68 71 1012 125.719 1.485 8.937 1 U 1.55E+05 0 e 0 72 69 71 1013 111.130 4.050 8.882 1 U 9.80E+04 0 e 0 80 78 79 1014 111.130 2.046 8.883 1 U 7.23E+04 0 e 0 80 68 79 1015 111.130 1.497 8.882 1 U 3.21E+04 0 e 0 80 69 79 1016 111.130 7.042 8.882 1 U 5.31E+04 0 e 0 80 87 79 1017 122.695 8.736 7.052 1 U 8.63E+04 0 e 0 88 101 87 1018 122.695 8.871 7.052 1 U 5.82E+04 0 e 0 88 79 87 1019 122.789 7.045 8.734 1 U 1.22E+05 0 e 0 102 87 101 1020 122.789 3.965 8.733 1 U 1.25E+05 0 e 0 102 98 101 1021 122.789 3.399 8.732 1 U 1.29E+05 0 e 0 102 100 101 1022 122.789 2.733 8.739 1 U 1.25E+05 0 e 0 102 99 101 1023 122.789 2.008 8.732 1 U 1.13E+05 0 e 0 102 89 101 1024 122.789 8.266 8.734 1 U 7.62E+04 0 e 0 102 115 101 1025 118.052 8.727 8.252 1 U 8.82E+04 0 e 0 116 101 115 1026 118.052 7.524 8.254 1 U 7.83E+04 0 e 0 116 125 115 1027 118.052 6.688 8.254 1 U 4.71E+04 0 e 0 116 103 115 1028 118.052 4.801 8.257 1 U 5.94E+04 0 e 0 116 111 115 1029 118.052 3.387 8.258 1 U 6.06E+04 0 e 0 116 100 115 1030 118.052 1.903 8.254 1 U 1.24E+05 0 e 0 116 112 115 1031 118.052 2.008 8.254 1 U 2.05E+05 0 e 0 116 114 115 1032 118.052 1.587 8.257 1 U 6.71E+04 0 e 0 116 113 115 1033 118.052 0.915 8.255 1 U 9.25E+04 0 e 0 116 117 115 1034 117.192 8.260 7.526 1 U 6.02E+04 0 e 0 126 115 125 1035 117.192 7.810 7.529 1 U 9.89E+04 0 e 0 126 132 125 1037 117.192 4.228 7.531 1 U 7.33E+04 0 e 0 126 122 125 1038 117.192 2.493 7.531 1 U 2.94E+04 0 e 0 126 127 125 1039 117.192 2.213 7.529 1 U 9.74E+04 0 e 0 126 123 125 1040 117.192 2.101 7.528 1 U 6.77E+04 0 e 0 126 124 125 1042 108.080 8.400 7.662 1 U 1.05E+05 0 e 0 153 146 152 1043 113.657 8.406 7.811 1 U 9.38E+04 0 e 0 133 146 132 1044 113.657 7.518 7.810 1 U 8.02E+04 0 e 0 133 125 132 1045 113.657 4.392 7.808 1 U 6.33E+04 0 e 0 133 131 132 1046 113.657 1.687 7.810 1 U 1.12E+05 0 e 0 133 134 132 1048 117.260 2.093 8.404 1 U 1.07E+05 0 e 0 147 142 146 1049 117.260 2.484 8.406 1 U 1.61E+04 0 e 0 147 143 146 1051 117.260 4.459 8.397 1 U 7.37E+04 0 e 0 147 141 146 1052 117.260 7.661 8.403 1 U 9.87E+04 0 e 0 147 152 146 1053 117.260 7.807 8.403 1 U 1.38E+05 0 e 0 147 132 146 1054 108.080 4.506 7.662 1 U 4.02E+04 0 e 0 153 141 152 1055 108.080 4.249 7.661 1 U 6.63E+04 0 e 0 153 150 152 1056 108.080 3.851 7.659 1 U 6.69E+04 0 e 0 153 151 152 1057 108.080 2.081 7.661 1 U 5.27E+04 0 e 0 153 142 152 1058 106.195 4.751 7.393 1 U 8.71E+04 0 e 0 161 158 160 1059 106.195 4.249 7.391 1 U 1.03E+05 0 e 0 161 150 160 1060 106.195 3.840 7.391 1 U 8.14E+04 0 e 0 161 151 160 1061 106.195 1.608 7.391 1 U 8.86E+04 0 e 0 161 189 160 1062 106.195 1.327 7.391 1 U 6.10E+04 0 e 0 161 162 160 1063 120.102 4.751 9.181 1 U 9.26E+05 0 e 0 173 158 172 1064 120.102 2.163 9.176 1 U 7.22E+05 0 e 0 173 175 172 1065 113.113 2.169 8.441 1 U 8.40E+04 0 e 0 181 175 180 1066 113.113 3.904 8.441 1 U 2.25E+05 0 e 0 181 182 180 1067 113.113 4.062 8.442 1 U 6.39E+04 0 e 0 181 179 180 1068 113.113 7.901 8.444 1 U 1.07E+05 0 e 0 181 187 180 1069 113.113 9.198 8.445 1 U 5.61E+04 0 e 0 181 172 180 1072 126.919 8.456 7.897 1 U 1.31E+05 0 e 0 188 180 187 1073 126.919 4.237 7.896 1 U 8.35E+04 0 e 0 188 186 187 1074 126.919 3.892 7.895 1 U 6.98E+04 0 e 0 188 182 187 1075 126.919 1.596 7.897 1 U 2.48E+05 0 e 0 188 189 187 1076 126.919 1.351 7.897 1 U 2.62E+04 0 e 0 188 162 187 1077 121.544 8.257 8.464 1 U 5.70E+04 0 e 0 199 206 198 1078 121.544 7.889 8.466 1 U 6.36E+04 0 e 0 199 187 198 1079 121.544 4.062 8.466 1 U 7.99E+04 0 e 0 199 194 198 1080 121.544 3.892 8.466 1 U 3.08E+04 0 e 0 199 182 198 1081 121.544 1.766 8.466 1 U 1.12E+05 0 e 0 199 195 198 1082 121.544 1.602 8.466 1 U 1.80E+05 0 e 0 199 189 198 1083 120.558 1.514 8.257 1 U 5.64E+04 0 e 0 207 208 206 1085 120.558 1.888 8.257 1 U 3.45E+04 0 e 0 353 354 352 1088 120.558 3.746 8.254 1 U 1.53E+04 0 e 0 207 205 206 1089 120.558 4.073 8.257 1 U 3.32E+04 0 e 0 353 351 352 1090 120.558 7.667 8.255 1 U 3.64E+04 0 e 0 207 213 206 1092 120.558 8.462 8.258 1 U 3.84E+04 0 e 0 207 198 206 1093 118.339 8.012 7.661 1 U 6.67E+04 0 e 0 214 220 213 1094 118.339 8.263 7.664 1 U 4.86E+04 0 e 0 214 206 213 1095 118.339 4.208 7.662 1 U 8.88E+04 0 e 0 214 212 213 1096 118.339 3.775 7.662 1 U 2.15E+04 0 e 0 214 205 213 1097 118.339 1.526 7.661 1 U 2.72E+05 0 e 0 214 215 213 1098 121.105 7.649 8.008 1 U 7.79E+04 0 e 0 221 213 220 1100 121.105 4.173 8.010 1 U 8.86E+04 0 e 0 221 219 220 1101 121.105 1.526 8.010 1 U 2.50E+05 0 e 0 221 222 220 1103 114.618 0.761 8.089 1 U 3.07E+04 0 e 0 233 254 232 1104 114.618 1.748 8.090 1 U 1.72E+05 0 e 0 233 229 232 1105 114.618 4.167 8.090 1 U 3.94E+04 0 e 0 233 219 232 1106 114.618 4.319 8.092 1 U 5.30E+04 0 e 0 233 228 232 1107 108.915 7.866 8.022 1 U 9.66E+04 0 e 0 241 250 240 1108 108.915 3.945 8.023 1 U 1.92E+05 0 e 0 241 242 240 1110 108.915 1.754 8.023 1 U 3.09E+04 0 e 0 241 229 240 1111 124.274 9.212 8.492 1 U 2.53E+04 0 e 0 34 47 33 1112 123.957 9.388 9.225 1 U 9.95E+04 0 e 0 48 417 47 1113 122.711 2.011 7.053 1 U 2.37E+05 0 e 0 88 89 87 1116 126.919 4.068 7.894 1 U 3.31E+04 0 e 0 188 179 187 1117 119.093 4.658 8.515 1 U 1.59E+05 0 e 0 262 258 261 1118 119.093 4.722 8.515 1 U 1.90E+05 0 e 0 262 248 261 1119 119.008 2.841 8.517 1 U 1.28E+05 0 e 0 262 264 261 1120 119.104 2.199 8.516 1 U 1.34E+05 0 e 0 262 249 261 1121 119.093 1.462 8.515 1 U 1.62E+04 0 e 0 262 289 261 1123 119.093 0.761 8.514 1 U 5.74E+04 0 e 0 262 254 261 1124 124.705 7.178 7.714 1 U 8.47E+04 0 e 0 288 300 287 1125 124.689 4.185 7.714 1 U 6.47E+04 0 e 0 288 286 287 1126 124.738 2.846 7.713 1 U 2.84E+04 0 e 0 288 264 287 1127 124.689 1.464 7.714 1 U 1.60E+05 0 e 0 288 289 287 1128 116.452 7.714 7.182 1 U 1.34E+05 0 e 0 301 287 300 1129 116.454 8.220 7.180 1 U 1.15E+05 0 e 0 301 308 300 1130 116.452 3.682 7.176 1 U 6.97E+04 0 e 0 301 296 300 1131 116.452 4.173 7.176 1 U 4.77E+04 0 e 0 301 286 300 1134 116.417 2.208 7.172 1 U 1.86E+05 0 e 0 301 297 300 1135 116.402 1.243 7.170 1 U 6.16E+04 0 e 0 301 299 300 1136 115.031 7.170 8.212 1 U 1.00E+05 0 e 0 309 300 308 1137 115.031 8.035 8.212 1 U 4.42E+04 0 e 0 309 319 308 1138 115.031 4.086 8.212 1 U 9.44E+04 0 e 0 309 307 308 1139 115.031 3.980 8.213 1 U 1.21E+05 0 e 0 309 310 308 1141 115.031 1.497 8.213 1 U 1.53E+04 0 e 0 309 289 308 1142 115.031 0.930 8.212 1 U 2.65E+04 0 e 0 309 303 308 1143 119.151 8.229 8.038 1 U 6.79E+04 0 e 0 320 308 319 1144 119.180 7.460 8.036 1 U 5.34E+04 0 e 0 320 333 319 1145 119.182 4.019 8.037 1 U 1.31E+05 0 e 0 320 314 319 1146 119.174 4.185 8.036 1 U 3.72E+04 0 e 0 320 286 319 1147 119.164 2.172 8.036 1 U 1.59E+05 0 e 0 320 322 319 1148 118.687 8.068 7.465 1 U 1.64E+05 0 e 0 334 343 333 1149 118.741 4.132 7.469 1 U 4.92E+04 0 e 0 334 328 333 1150 118.741 2.636 7.466 1 U 6.92E+04 0 e 0 334 336 333 1153 119.749 8.255 8.082 1 U 8.70E+04 0 e 0 344 352 343 1155 119.694 7.471 8.082 1 U 8.05E+04 0 e 0 344 333 343 1156 119.737 3.688 8.082 1 U 6.99E+04 0 e 0 344 341 343 1157 119.737 4.132 8.084 1 U 4.14E+04 0 e 0 344 328 343 1158 119.742 2.157 8.082 1 U 1.36E+05 0 e 0 344 342 343 1160 119.725 0.966 8.082 1 U 1.52E+05 0 e 0 344 347 343 1161 118.945 8.257 7.667 1 U 6.78E+04 0 e 0 360 352 359 1162 118.945 7.877 7.669 1 U 8.19E+04 0 e 0 360 366 359 1163 118.923 4.318 7.665 1 U 7.50E+04 0 e 0 360 358 359 1165 118.945 1.526 7.669 1 U 1.30E+05 0 e 0 360 361 359 1166 106.956 7.614 7.875 1 U 1.11E+05 0 e 0 367 373 366 1167 106.956 7.679 7.873 1 U 5.85E+04 0 e 0 367 359 366 1168 107.005 3.902 7.873 1 U 1.78E+05 0 e 0 367 368 366 1169 106.956 1.520 7.876 1 U 2.64E+04 0 e 0 367 361 366 1170 118.475 7.877 7.606 1 U 6.54E+04 0 e 0 374 366 373 1171 118.437 4.242 7.608 1 U 6.38E+04 0 e 0 374 372 373 1172 118.475 3.916 7.606 1 U 1.90E+04 0 e 0 374 368 373 1173 118.466 1.694 7.607 1 U 1.34E+05 0 e 0 374 375 373 1175 124.700 4.541 7.650 1 U 2.58E+05 0 e 0 397 380 396 1176 124.714 1.695 7.653 1 U 6.16E+04 0 e 0 397 393 396 1177 124.842 5.131 8.699 1 U 3.96E+04 0 e 0 407 403 406 1178 124.819 4.371 8.698 1 U 2.32E+05 0 e 0 407 392 406 1179 124.870 2.441 8.696 1 U 8.61E+04 0 e 0 407 404 406 1180 124.842 2.122 8.700 1 U 7.17E+04 0 e 0 407 405 406 1181 124.895 1.703 8.699 1 U 3.79E+04 0 e 0 407 393 406 1182 124.842 0.749 8.697 1 U 5.74E+04 0 e 0 407 398 406 1183 122.671 5.149 9.368 1 U 3.76E+05 0 e 0 418 403 417 1184 122.671 1.958 9.375 1 U 1.86E+05 0 e 0 418 414 417 1185 124.730 4.357 8.849 1 U 2.94E+05 0 e 0 428 413 427 1187 124.738 0.556 8.849 1 U 6.05E+04 0 e 0 428 420 427 1188 123.531 1.321 8.760 1 U 7.08E+04 0 e 0 439 436 438 1189 123.531 1.666 8.760 1 U 1.57E+05 0 e 0 439 435 438 1190 123.531 4.558 8.763 1 U 2.94E+05 0 e 0 439 424 438 1191 123.531 5.043 8.761 1 U 1.12E+05 0 e 0 439 434 438 1192 126.321 7.164 8.804 1 U 1.68E+05 0 e 0 451 452 450 1193 126.321 5.032 8.808 1 U 2.49E+05 0 e 0 451 434 450 1194 126.321 3.092 8.808 1 U 1.02E+05 0 e 0 451 448 450 1195 118.657 4.527 8.132 1 U 7.80E+04 0 e 0 468 464 467 1196 118.674 3.063 8.130 1 U 7.59E+04 0 e 0 468 465 467 1197 118.674 2.642 8.128 1 U 4.97E+04 0 e 0 468 466 467 1198 118.674 3.273 8.133 1 U 6.99E+04 0 e 0 468 449 467 1199 108.052 7.866 8.090 1 U 6.15E+04 0 e 0 474 482 473 1200 108.052 4.401 8.090 1 U 7.02E+04 0 e 0 474 471 473 1201 108.052 3.659 8.090 1 U 1.18E+05 0 e 0 474 472 473 1202 121.856 8.087 7.866 1 U 1.38E+05 0 e 0 483 473 482 1203 121.828 8.146 7.866 1 U 7.36E+04 0 e 0 483 467 482 1205 121.828 4.260 7.866 1 U 4.98E+04 0 e 0 483 478 482 1206 121.828 3.074 7.868 1 U 2.93E+04 0 e 0 483 448 482 1207 121.832 1.859 7.865 1 U 6.96E+04 0 e 0 483 479 482 1208 119.870 4.251 8.046 1 U 3.08E+05 0 e 0 495 478 494 1209 119.810 1.707 8.044 1 U 5.49E+04 0 e 0 495 493 494 1210 119.810 0.825 8.044 1 U 4.97E+04 0 e 0 495 498 494 1211 121.143 5.410 8.975 1 U 2.36E+05 0 e 0 506 492 505 1212 121.143 4.658 8.970 1 U 3.96E+04 0 e 0 506 502 505 1215 121.681 4.652 9.095 1 U 2.60E+05 0 e 0 513 502 512 1216 121.681 4.693 9.096 1 U 2.41E+05 0 e 0 513 509 512 1217 121.681 2.122 9.092 1 U 7.28E+04 0 e 0 513 503 512 1219 130.427 4.675 9.578 1 U 2.20E+05 0 e 0 519 509 518 1220 117.189 7.312 8.505 1 U 6.82E+04 0 e 0 531 542 530 1221 117.164 4.149 8.509 1 U 4.78E+04 0 e 0 531 525 530 1222 117.164 2.326 8.507 1 U 1.81E+04 0 e 0 531 533 530 1223 117.164 1.952 8.507 1 U 1.09E+05 0 e 0 531 532 530 1225 117.164 9.572 8.510 1 U 3.23E+04 0 e 0 531 518 530 1226 118.424 1.511 7.318 1 U 1.85E+05 0 e 0 543 544 542 1227 118.534 4.401 7.319 1 U 1.19E+05 0 e 0 543 540 542 1228 120.474 4.436 7.823 1 U 6.26E+04 0 e 0 555 540 554 1231 120.474 0.766 7.821 1 U 4.39E+04 0 e 0 555 545 554 1232 120.474 7.316 7.819 1 U 8.18E+04 0 e 0 555 542 554 1233 118.461 7.751 8.562 1 U 4.19E+04 0 e 0 574 583 573 1234 118.464 4.506 8.564 1 U 7.16E+04 0 e 0 574 572 573 1235 118.468 4.421 8.562 1 U 1.19E+05 0 e 0 574 564 573 1236 118.428 2.656 8.561 1 U 9.51E+04 0 e 0 574 575 573 1237 118.464 1.964 8.562 1 U 2.64E+04 0 e 0 574 582 573 1238 118.823 8.549 7.752 1 U 2.76E+04 0 e 0 584 573 583 1239 118.823 8.193 7.752 1 U 3.79E+04 0 e 0 584 595 583 1240 118.823 4.494 7.754 1 U 6.75E+04 0 e 0 584 572 583 1241 118.823 3.998 7.755 1 U 5.45E+04 0 e 0 584 581 583 1242 118.794 2.653 7.751 1 U 2.58E+04 0 e 0 584 575 583 1243 118.893 1.968 7.759 1 U 7.42E+04 0 e 0 584 582 583 1245 121.677 7.750 8.181 1 U 7.68E+04 0 e 0 596 583 595 1247 121.667 4.559 8.176 1 U 4.24E+04 0 e 0 596 592 595 1248 121.701 4.003 8.183 1 U 7.11E+04 0 e 0 596 581 595 1249 121.638 3.191 8.180 1 U 2.35E+04 0 e 0 596 593 595 1250 121.654 2.992 8.178 1 U 5.44E+04 0 e 0 596 594 595 1251 121.673 1.962 8.178 1 U 4.56E+04 0 e 0 596 582 595 1252 121.638 0.731 8.180 1 U 2.71E+04 0 e 0 596 587 595 1253 110.262 3.892 8.274 1 U 1.99E+05 0 e 0 601 602 600 1254 110.220 4.557 8.275 1 U 1.03E+05 0 e 0 601 592 600 1256 123.479 1.374 8.106 1 U 7.43E+04 0 e 0 608 609 607 1257 123.493 3.884 8.109 1 U 8.28E+04 0 e 0 608 602 607 1258 123.479 4.284 8.107 1 U 2.10E+04 0 e 0 608 606 607 1259 123.479 8.275 8.106 1 U 5.59E+04 0 e 0 608 600 607 1260 120.608 4.249 8.192 1 U 7.98E+04 0 e 0 621 616 620 1261 120.608 4.307 8.192 1 U 8.72E+04 0 e 0 621 606 620 1262 120.608 1.397 8.190 1 U 2.42E+04 0 e 0 621 609 620 1263 120.845 4.155 8.287 1 U 4.58E+04 0 e 0 629 627 628 1264 120.845 4.255 8.284 1 U 8.31E+04 0 e 0 629 616 628 1265 120.835 1.859 8.283 1 U 4.97E+04 0 e 0 629 630 628 1267 120.608 1.506 8.190 1 U 3.93E+04 0 e 0 621 618 620 1268 120.608 1.605 8.190 1 U 8.64E+04 0 e 0 621 617 620 1269 125.443 8.383 8.387 1 U 1.00E+06 0 e 0 17 16 16 1270 124.252 8.488 8.486 1 U 1.00E+06 0 e 0 34 33 33 1271 123.989 9.227 9.226 1 U 1.00E+06 0 e 0 48 47 47 1272 125.691 8.936 8.938 1 U 1.00E+06 0 e 0 72 71 71 1273 111.142 8.886 8.883 1 U 1.00E+06 0 e 0 80 79 79 1274 122.693 7.047 7.051 1 U 1.00E+06 0 e 0 88 87 87 1275 122.743 8.728 8.733 1 U 1.00E+06 0 e 0 102 101 101 1276 118.063 8.248 8.256 1 U 1.00E+06 0 e 0 116 115 115 1277 117.184 7.527 7.530 1 U 1.00E+06 0 e 0 126 125 125 1278 113.677 7.807 7.812 1 U 1.00E+06 0 e 0 133 132 132 1279 117.248 8.399 8.398 1 U 1.00E+06 0 e 0 147 146 146 1280 108.100 7.661 7.660 1 U 1.00E+06 0 e 0 153 152 152 1281 106.192 7.385 7.388 1 U 1.00E+06 0 e 0 161 160 160 1282 120.102 9.198 9.184 1 U 1.00E+06 0 e 0 173 172 172 1283 113.130 8.443 8.442 1 U 1.00E+06 0 e 0 181 180 180 1284 126.923 7.895 7.897 1 U 1.00E+06 0 e 0 188 187 187 1285 121.515 8.463 8.466 1 U 1.00E+06 0 e 0 199 198 198 1286 118.365 7.659 7.661 1 U 1.00E+06 0 e 0 214 213 213 1287 120.560 8.251 8.257 1 U 1.00E+06 0 e 0 207 206 206 1288 121.110 8.012 8.010 1 U 1.00E+06 0 e 0 221 220 220 1289 114.645 8.083 8.089 1 U 1.00E+06 0 e 0 233 232 232 1290 108.915 8.024 8.023 1 U 1.00E+06 0 e 0 241 240 240 1291 111.413 7.871 7.868 1 U 1.00E+06 0 e 0 251 250 250 1292 111.413 8.029 7.869 1 U 1.06E+05 0 e 0 251 240 250 1293 111.413 8.099 7.869 1 U 4.71E+04 0 e 0 251 232 250 1294 111.413 4.710 7.872 1 U 4.71E+04 0 e 0 251 248 250 1295 111.413 0.743 7.870 1 U 1.27E+05 0 e 0 251 254 250 1296 119.110 8.517 8.515 1 U 1.00E+06 0 e 0 262 261 261 1297 124.066 9.250 9.251 1 U 1.00E+06 0 e 0 274 273 273 1298 124.715 7.711 7.714 1 U 1.00E+06 0 e 0 288 287 287 1299 116.456 7.173 7.176 1 U 1.00E+06 0 e 0 301 300 300 1300 115.015 8.208 8.212 1 U 1.00E+06 0 e 0 309 308 308 1301 119.187 8.036 8.037 1 U 1.00E+06 0 e 0 320 319 319 1302 118.714 7.462 7.466 1 U 1.00E+06 0 e 0 334 333 333 1303 119.714 8.079 8.082 1 U 1.00E+06 0 e 0 344 343 343 1304 120.560 8.251 8.257 1 U 1.00E+06 0 e 0 353 352 352 1305 118.945 7.661 7.667 1 U 1.00E+06 0 e 0 360 359 359 1306 106.959 7.871 7.874 1 U 1.00E+06 0 e 0 367 366 366 1307 118.458 7.603 7.607 1 U 1.00E+06 0 e 0 374 373 373 1308 123.876 4.885 9.227 1 U 6.57E+04 0 e 0 48 43 47 1309 125.823 0.838 8.941 1 U 3.86E+04 0 e 0 72 74 71 1310 125.624 2.579 8.934 1 U 4.34E+04 0 e 0 72 58 71 1311 111.130 3.936 8.881 1 U 1.06E+05 0 e 0 80 81 79 1313 118.052 2.709 8.252 1 U 2.71E+04 0 e 0 116 99 115 1316 108.080 2.475 7.665 1 U 3.75E+04 0 e 0 153 143 152 1317 109.759 2.610 7.433 1 U 6.72E+04 0 e 0 174 170 168 1318 109.759 2.224 7.433 1 U 5.44E+04 0 e 0 174 171 168 1319 109.722 6.961 7.436 1 U 5.49E+05 0 e 0 174 169 168 1320 109.701 7.432 7.435 1 U 1.00E+06 0 e 0 174 168 168 1321 109.761 0.956 6.960 1 U 4.35E+04 0 e 0 174 118 169 1322 109.684 6.962 6.966 1 U 1.00E+06 0 e 0 174 169 169 1323 109.746 7.432 6.966 1 U 5.56E+05 0 e 0 174 168 169 1324 112.135 2.359 7.613 1 U 3.56E+04 0 e 0 275 271 269 1325 112.135 2.142 7.614 1 U 3.63E+04 0 e 0 275 272 269 1326 112.159 6.984 7.610 1 U 4.96E+05 0 e 0 275 270 269 1327 112.133 7.609 7.611 1 U 1.00E+06 0 e 0 275 269 269 1328 112.137 6.988 6.991 1 U 1.00E+06 0 e 0 275 270 270 1329 112.150 7.610 6.991 1 U 3.30E+05 0 e 0 275 269 270 1331 114.618 1.441 8.090 1 U 2.89E+04 0 e 0 233 230 232 1332 114.618 1.535 8.090 1 U 1.16E+05 0 e 0 233 222 232 1333 111.413 3.960 7.870 1 U 4.25E+04 0 e 0 251 242 250 1335 114.131 7.089 7.092 1 U 1.00E+06 0 e 0 263 260 260 1336 114.111 7.814 7.092 1 U 2.26E+05 0 e 0 263 259 260 1338 116.452 1.532 7.174 1 U 9.79E+04 0 e 0 301 298 300 1339 116.452 1.485 7.174 1 U 1.09E+05 0 e 0 301 289 300 1342 119.174 2.513 8.035 1 U 2.34E+04 0 e 0 320 317 319 1344 124.715 7.656 7.650 1 U 1.00E+06 0 e 0 397 396 396 1345 124.843 8.703 8.698 1 U 1.00E+06 0 e 0 407 406 406 1346 121.828 1.625 7.867 1 U 8.49E+04 0 e 0 483 480 482 1347 121.679 9.092 9.091 1 U 1.00E+06 0 e 0 513 512 512 1348 130.434 9.588 9.584 1 U 1.00E+06 0 e 0 519 518 518 1349 118.522 7.318 7.322 1 U 1.00E+06 0 e 0 543 542 542 1350 120.454 7.817 7.819 1 U 1.00E+06 0 e 0 555 554 554 1351 120.366 4.670 7.823 1 U 3.34E+04 0 e 0 555 550 554 1353 118.522 7.831 7.321 1 U 3.38E+04 0 e 0 543 554 542 1355 125.432 1.692 8.386 1 U 6.00E+05 0 e 0 17 18 16 1356 122.671 9.364 9.366 1 U 1.00E+06 0 e 0 418 417 417 1357 124.716 8.847 8.848 1 U 1.00E+06 0 e 0 428 427 427 1358 123.497 8.759 8.763 1 U 1.00E+06 0 e 0 439 438 438 1359 126.330 8.811 8.811 1 U 1.00E+06 0 e 0 451 450 450 1360 118.689 8.122 8.125 1 U 1.00E+06 0 e 0 468 467 467 1361 108.078 8.090 8.088 1 U 1.00E+06 0 e 0 474 473 473 1362 121.827 7.867 7.866 1 U 1.00E+06 0 e 0 483 482 482 1363 119.810 8.044 8.046 1 U 1.00E+06 0 e 0 495 494 494 1364 121.147 8.976 8.972 1 U 1.00E+06 0 e 0 506 505 505 1365 117.157 8.507 8.507 1 U 1.00E+06 0 e 0 531 530 530 1366 118.448 8.562 8.562 1 U 1.00E+06 0 e 0 574 573 573 1367 118.847 7.753 7.751 1 U 1.00E+06 0 e 0 584 583 583 1368 121.652 8.181 8.178 1 U 1.00E+06 0 e 0 596 595 595 1369 110.255 8.271 8.276 1 U 1.00E+06 0 e 0 601 600 600 1370 123.472 8.103 8.104 1 U 1.00E+06 0 e 0 608 607 607 1371 120.625 8.190 8.189 1 U 1.00E+06 0 e 0 621 620 620 1372 120.836 8.283 8.283 1 U 1.00E+06 0 e 0 629 628 628 ; 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 . . N 15 N . aliased 32 ppm . . . 118.8 . . 30310 1 2 . . H 1 H-aliphatic . aliased 12 ppm . . . 4.86 . . 30310 1 3 . . H 1 HN . . 12 ppm . . . 4.86 . . 30310 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 30310 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name 3D_13C-separated_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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 1 11.342 6.720 0.590 1 U 3.17e+005 0 e 0 411 103 419 2 11.342 6.568 0.590 1 U 1.97e+005 0 e 0 411 104 419 3 11.405 4.376 0.594 1 U 1.42e+006 0 e 0 411 413 419 4 11.342 4.019 0.596 1 U 4.61e+005 0 e 0 411 67 419 5 11.410 2.901 0.595 1 U 5.93e+005 0 e 0 411 510 419 6 11.451 1.985 0.591 1 U 7.59e+005 0 e 0 411 414 419 7 11.399 1.356 0.594 1 U 1.99e+006 0 e 0 411 415 419 8 11.342 0.984 0.595 1 U 2.25e+006 0 e 0 411 416 419 9 72.179 1.343 4.752 1 U 1.91e+006 0 e 0 156 162 159 10 68.938 4.355 4.352 1 U 1.66e+007 0 e 0 456 459 459 11 68.946 4.048 4.351 1 U 1.97e+006 0 e 0 456 458 459 12 68.995 1.365 4.353 1 U 2.08e+006 0 e 0 456 460 459 13 65.581 4.352 4.042 1 U 1.71e+006 0 e 0 455 459 458 14 65.632 4.047 4.043 1 U 1.61e+007 0 e 0 455 458 458 15 65.579 1.363 4.042 1 U 1.7e+006 0 e 0 455 460 458 16 59.971 4.768 4.773 1 U 2.13e+006 0 e 0 155 158 158 17 59.971 1.335 4.772 1 U 1.71e+006 0 e 0 155 162 158 18 59.966 0.948 4.771 1 U 6.33e+005 0 e 0 155 118 158 19 41.465 6.714 1.823 1 U 2.61e+005 0 e 0 39 103 44 20 41.465 0.966 1.826 1 U 1.13e+006 0 e 0 39 50 44 21 41.491 3.633 1.823 1 U 2.16e+005 0 e 0 39 59 44 22 41.465 3.961 1.826 1 U 2.28e+005 0 e 0 39 60 44 23 63.135 5.075 5.070 1 U 1.37e+006 0 e 0 52 56 56 24 63.219 2.590 5.066 1 U 9.76e+005 0 e 0 52 58 56 25 63.130 2.132 5.066 1 U 4.7e+005 0 e 0 52 61 56 26 63.130 1.933 5.070 1 U 4.96e+005 0 e 0 52 57 56 27 64.111 2.343 4.423 1 U 1.87e+006 0 e 0 560 565 564 28 64.083 1.957 4.421 1 U 1.17e+006 0 e 0 560 566 564 29 64.083 2.062 4.421 1 U 7.89e+005 0 e 0 560 568 564 30 64.083 0.791 4.423 1 U 3.9e+005 0 e 0 560 252 564 31 64.083 3.732 4.421 1 U 1.98e+005 0 e 0 560 567 564 32 64.177 4.424 4.422 1 U 1.37e+007 0 e 0 560 564 564 33 66.188 2.179 3.705 1 U 7.27e+005 0 e 0 337 342 341 34 66.159 0.974 3.707 1 U 2.85e+006 0 e 0 337 347 341 35 66.141 3.710 3.706 1 U 1.38e+007 0 e 0 337 341 341 36 32.299 4.422 2.339 1 U 8.96e+005 0 e 0 561 564 565 37 57.497 2.523 4.501 1 U 1.09e+006 0 e 0 137 143 141 38 57.529 2.106 4.504 1 U 6.02e+005 0 e 0 137 142 141 39 57.423 4.511 4.502 1 U 6.2e+006 0 e 0 137 141 141 40 32.203 0.973 2.178 1 U 2.57e+006 0 e 0 338 347 342 41 32.105 3.709 2.176 1 U 4.12e+005 0 e 0 338 341 342 42 63.519 0.952 3.697 1 U 1.23e+006 0 e 0 291 303 296 43 63.448 0.732 3.696 1 U 8.59e+005 0 e 0 291 302 296 44 63.519 3.701 3.695 1 U 8.8e+006 0 e 0 291 296 296 45 63.448 1.259 3.698 1 U 2.34e+005 0 e 0 291 299 296 46 63.448 1.523 3.699 1 U 3.1e+005 0 e 0 291 298 296 47 63.448 2.220 3.701 1 U 4.1e+005 0 e 0 291 297 296 48 37.883 0.574 1.973 1 U 1.41e+006 0 e 0 410 419 414 49 37.808 0.990 1.972 1 U 6.48e+005 0 e 0 410 416 414 50 37.808 1.365 1.972 1 U 6.15e+005 0 e 0 410 415 414 51 37.808 1.974 1.972 1 U 5.32e+006 0 e 0 410 414 414 52 13.722 4.384 0.750 1 U 6.59e+005 0 e 0 389 392 398 53 50.827 4.713 3.726 1 U 8.88e+005 0 e 0 562 550 567 54 55.202 3.844 3.843 1 U 1.43e+007 0 e 0 2 5 5 55 55.218 1.738 3.843 1 U 3.17e+006 0 e 0 2 6 5 56 55.254 4.582 3.847 1 U 9.4e+005 0 e 0 2 447 5 57 50.825 4.420 3.721 1 U 1.97e+005 0 e 0 562 564 567 58 50.802 3.729 3.726 1 U 1.25e+007 0 e 0 562 567 567 59 50.822 3.247 3.730 1 U 1.74e+005 0 e 0 562 557 567 60 50.770 2.338 3.727 1 U 3.04e+005 0 e 0 562 565 567 61 50.770 1.781 3.729 1 U 3.91e+005 0 e 0 562 552 567 62 50.776 2.058 3.727 1 U 2.4e+006 0 e 0 562 568 567 63 50.770 1.939 3.727 1 U 9.1e+005 0 e 0 562 551 567 64 55.203 7.175 3.844 1 U 1.29e+005 0 e 0 2 452 5 65 35.695 4.573 1.740 1 U 3.6e+005 0 e 0 10 13 14 66 35.695 4.573 1.649 1 U 2.7e+005 0 e 0 10 13 15 67 35.695 1.380 1.743 1 U 1.25e+006 0 e 0 10 21 14 68 35.695 1.380 1.655 1 U 1.53e+006 0 e 0 10 21 15 69 24.737 4.567 1.375 1 U 3.22e+005 0 e 0 12 13 21 70 24.737 2.926 1.375 1 U 4.25e+005 0 e 0 12 20 21 71 41.928 1.374 2.932 1 U 1.35e+006 0 e 0 11 21 20 72 41.928 1.655 2.932 1 U 1.5e+006 0 e 0 11 19 20 73 22.127 6.715 0.391 1 U 3.77e+005 0 e 0 192 103 200 74 22.203 6.577 0.391 1 U 6.43e+005 0 e 0 192 104 200 75 41.465 0.641 1.825 1 U 6.91e+005 0 e 0 39 49 44 76 22.212 1.336 0.389 1 U 2.02e+006 0 e 0 192 197 200 77 18.549 4.374 0.559 1 U 1.15e+006 0 e 0 412 413 420 78 18.390 4.014 0.560 1 U 1.66e+005 0 e 0 412 67 420 79 17.597 3.972 0.968 1 U 1.02e+006 0 e 0 42 60 50 80 17.704 6.701 0.970 1 U 1.14e+006 0 e 0 42 103 50 81 17.597 6.574 0.970 1 U 2.51e+005 0 e 0 42 104 50 82 18.479 4.387 0.760 1 U 1.61e+006 0 e 0 391 392 399 83 19.284 3.784 0.753 1 U 2.59e+006 0 e 0 247 205 253 84 18.560 3.705 0.945 1 U 2.12e+006 0 e 0 295 296 303 85 22.401 5.436 0.753 1 U 9.2e+005 0 e 0 490 492 496 86 19.257 2.218 0.752 1 U 3.07e+006 0 e 0 247 249 253 87 53.213 2.863 4.677 1 U 2.68e+006 0 e 0 256 264 258 88 51.160 0.972 3.967 1 U 1.4e+005 0 e 0 54 50 60 89 51.195 3.622 3.966 1 U 1.69e+006 0 e 0 54 59 60 90 51.160 3.972 3.965 1 U 1.74e+006 0 e 0 54 60 60 91 51.160 4.857 3.962 1 U 2.64e+005 0 e 0 54 43 60 92 51.160 4.863 3.618 1 U 1.2e+005 0 e 0 54 43 59 93 51.160 0.972 3.622 1 U 2.09e+005 0 e 0 54 50 59 94 51.159 2.132 3.964 1 U 9.12e+005 0 e 0 54 61 60 95 51.160 2.127 3.621 1 U 9.44e+005 0 e 0 54 61 59 96 51.160 1.822 3.624 1 U 3.73e+005 0 e 0 54 44 59 97 51.160 1.816 3.965 1 U 2.47e+005 0 e 0 54 44 60 98 51.211 3.973 3.623 1 U 1.35e+006 0 e 0 54 60 59 99 51.155 3.631 3.618 1 U 2.11e+006 0 e 0 54 59 59 100 28.162 3.632 2.131 1 U 6.63e+005 0 e 0 55 59 61 101 32.881 5.068 2.585 1 U 1.25e+005 0 e 0 53 56 58 102 27.518 4.432 2.057 1 U 3.5e+005 0 e 0 563 564 568 103 27.623 3.729 2.060 1 U 1.92e+006 0 e 0 563 567 568 104 27.500 2.050 2.059 1 U 1.96e+007 0 e 0 563 568 568 105 27.500 2.326 2.058 1 U 2.06e+006 0 e 0 563 565 568 106 32.193 3.720 1.958 1 U 2.77e+005 0 e 0 561 567 566 107 32.193 3.720 2.339 1 U 3.3e+005 0 e 0 561 567 565 108 35.318 3.910 2.608 1 U 2.7e+005 0 e 0 166 167 170 109 35.339 3.908 2.237 1 U 4.02e+005 0 e 0 166 167 171 110 35.393 0.949 2.616 1 U 7.45e+005 0 e 0 166 118 170 111 35.328 0.943 2.241 1 U 8.56e+005 0 e 0 166 118 171 112 35.336 2.618 2.615 1 U 6.21e+006 0 e 0 166 170 170 113 35.374 2.226 2.613 1 U 3.27e+006 0 e 0 166 171 170 114 35.350 2.618 2.240 1 U 2.56e+006 0 e 0 166 170 171 115 35.287 2.229 2.238 1 U 8.44e+006 0 e 0 166 171 171 116 17.672 1.819 0.966 1 U 2.91e+006 0 e 0 42 44 50 117 17.641 2.761 0.964 1 U 4.66e+005 0 e 0 42 99 50 118 17.670 3.421 0.967 1 U 2.49e+005 0 e 0 42 100 50 119 17.597 3.624 0.967 1 U 3.25e+005 0 e 0 42 59 50 120 17.487 4.876 0.969 1 U 1.81e+005 0 e 0 42 43 50 121 17.597 0.635 0.967 1 U 2.27e+006 0 e 0 42 49 50 122 17.597 0.969 0.964 1 U 7.32e+007 0 e 0 42 50 50 123 42.249 4.028 2.056 1 U 3.24e+005 0 e 0 64 67 68 124 42.183 4.013 1.494 1 U 3.64e+005 0 e 0 64 67 69 125 55.044 1.375 4.574 1 U 9.22e+005 0 e 0 9 21 13 126 55.320 1.575 5.128 1 U 9.93e+005 0 e 0 23 35 28 127 55.223 1.350 5.125 1 U 3.85e+005 0 e 0 23 31 28 128 55.223 1.145 5.122 1 U 4.47e+005 0 e 0 23 32 28 129 55.263 5.129 5.126 1 U 3e+006 0 e 0 23 28 28 130 55.223 4.567 5.125 1 U 7.23e+005 0 e 0 23 424 28 131 34.144 1.155 1.592 1 U 5.35e+005 0 e 0 24 32 29 132 34.059 1.157 1.538 1 U 4.89e+005 0 e 0 24 32 30 133 34.138 1.339 1.546 1 U 1.32e+006 0 e 0 24 31 30 134 34.114 1.345 1.587 1 U 1.17e+006 0 e 0 24 31 29 135 34.059 2.880 1.591 1 U 1.81e+005 0 e 0 24 37 29 136 34.059 2.885 1.544 1 U 6.89e+004 0 e 0 24 37 30 137 34.059 5.129 1.541 1 U 2.17e+005 0 e 0 24 28 30 138 34.059 5.129 1.591 1 U 2.09e+005 0 e 0 24 28 29 139 25.914 2.892 1.350 1 U 2.86e+005 0 e 0 27 37 31 140 25.975 2.891 1.142 1 U 2.57e+005 0 e 0 27 37 32 141 25.975 5.135 1.138 1 U 1.39e+005 0 e 0 27 28 32 142 41.657 1.771 3.019 1 U 1.97e+006 0 e 0 85 90 91 143 41.861 1.146 2.894 1 U 7.25e+005 0 e 0 26 32 37 144 41.855 1.351 2.895 1 U 9.02e+005 0 e 0 26 31 37 145 41.869 1.622 2.895 1 U 2.32e+006 0 e 0 26 36 37 146 29.603 1.151 1.636 1 U 8.02e+005 0 e 0 25 32 36 147 29.565 2.906 1.631 1 U 1.45e+006 0 e 0 25 37 36 148 14.076 3.416 0.656 1 U 6.23e+004 0 e 0 40 100 49 149 14.076 2.771 0.656 1 U 2.83e+005 0 e 0 40 99 49 150 14.201 1.813 0.656 1 U 1.1e+006 0 e 0 40 44 49 151 14.187 1.661 0.654 1 U 1.05e+006 0 e 0 40 435 49 152 14.161 1.423 0.656 1 U 2.14e+006 0 e 0 40 45 49 153 14.166 1.049 0.653 1 U 2.33e+006 0 e 0 40 46 49 154 14.076 3.947 0.657 1 U 6.71e+005 0 e 0 40 98 49 155 14.076 3.977 0.657 1 U 7.15e+005 0 e 0 40 60 49 156 26.351 0.654 1.429 1 U 8.52e+005 0 e 0 41 49 45 157 26.369 1.075 1.425 1 U 2.85e+006 0 e 0 41 46 45 158 26.250 1.819 1.427 1 U 4.41e+005 0 e 0 41 44 45 159 26.238 0.659 1.082 1 U 6.76e+005 0 e 0 41 49 46 160 26.238 1.819 1.078 1 U 2.33e+005 0 e 0 41 44 46 161 14.144 6.714 0.657 1 U 1.52e+006 0 e 0 40 103 49 162 14.076 6.553 0.658 1 U 4.01e+005 0 e 0 40 104 49 163 32.968 2.131 2.584 1 U 1.26e+006 0 e 0 53 61 58 164 32.981 1.925 2.594 1 U 2.5e+006 0 e 0 53 57 58 165 59.105 1.503 4.006 1 U 7.35e+005 0 e 0 63 69 67 166 59.141 0.807 4.005 1 U 1.34e+006 0 e 0 63 73 67 167 59.158 3.417 4.003 1 U 4.52e+005 0 e 0 63 100 67 168 59.105 6.717 4.003 1 U 1.29e+005 0 e 0 63 103 67 169 59.105 2.751 4.003 1 U 1.52e+004 0 e 0 63 99 67 170 42.217 2.057 2.056 1 U 1.95e+006 0 e 0 64 68 68 171 42.231 1.499 2.056 1 U 1.76e+006 0 e 0 64 69 68 172 42.188 0.836 2.056 1 U 8.29e+005 0 e 0 64 74 68 173 24.327 3.418 0.805 1 U 4.29e+005 0 e 0 65 100 73 174 24.306 4.016 0.806 1 U 2.27e+006 0 e 0 65 67 73 175 24.306 2.030 0.807 1 U 1.68e+006 0 e 0 65 68 73 176 24.306 1.508 0.806 1 U 5.77e+006 0 e 0 65 69 73 177 24.306 6.717 0.805 1 U 4.73e+005 0 e 0 65 103 73 178 26.542 3.706 0.859 1 U 4.74e+005 0 e 0 66 341 74 179 26.442 2.663 0.861 1 U 1.38e+005 0 e 0 66 331 74 180 26.629 2.346 0.861 1 U 4.65e+005 0 e 0 66 329 74 181 26.650 2.049 0.860 1 U 2.1e+006 0 e 0 66 68 74 182 26.542 1.497 0.860 1 U 2.79e+006 0 e 0 66 69 74 183 26.542 1.567 0.860 1 U 2.87e+006 0 e 0 66 70 74 184 26.542 4.010 0.858 1 U 3.95e+005 0 e 0 66 67 74 185 57.660 2.209 4.361 1 U 8.77e+005 0 e 0 83 123 86 186 57.599 1.766 4.362 1 U 6.52e+005 0 e 0 83 90 86 187 57.599 2.042 4.361 1 U 1.84e+006 0 e 0 83 89 86 188 41.606 4.356 3.016 1 U 1.83e+005 0 e 0 85 86 91 189 41.600 2.043 3.018 1 U 6.43e+005 0 e 0 85 89 91 190 41.723 1.574 3.018 1 U 8.43e+005 0 e 0 85 92 91 191 32.096 3.629 2.023 1 U 1.76e+005 0 e 0 84 59 89 192 32.096 4.350 2.023 1 U 6.87e+005 0 e 0 84 86 89 193 57.599 1.567 4.361 1 U 4.43e+005 0 e 0 83 92 86 194 62.672 3.417 3.963 1 U 4.82e+005 0 e 0 94 100 98 195 62.867 2.760 3.963 1 U 6.17e+005 0 e 0 94 99 98 196 62.711 2.516 3.965 1 U 1.69e+005 0 e 0 94 143 98 197 62.742 2.106 3.962 1 U 4.7e+005 0 e 0 94 142 98 198 62.733 6.702 3.966 1 U 1.42e+006 0 e 0 94 103 98 199 62.742 0.964 3.964 1 U 3.35e+005 0 e 0 94 50 98 200 62.742 0.665 3.967 1 U 4.91e+005 0 e 0 94 49 98 201 38.407 3.417 3.412 1 U 1.66e+006 0 e 0 95 100 100 202 38.319 3.993 3.413 1 U 4.29e+005 0 e 0 95 98 100 203 38.319 6.717 3.414 1 U 5.14e+005 0 e 0 95 103 100 204 38.400 2.764 3.407 1 U 1.31e+006 0 e 0 95 99 100 205 38.319 0.964 3.407 1 U 2.12e+005 0 e 0 95 50 100 206 38.319 0.799 3.407 1 U 1.69e+005 0 e 0 95 73 100 207 38.319 0.612 3.410 1 U 2.15e+005 0 e 0 95 49 100 208 38.438 3.981 2.760 1 U 6.33e+005 0 e 0 95 98 99 209 38.419 3.417 2.755 1 U 1.53e+006 0 e 0 95 100 99 210 38.439 2.765 2.760 1 U 1.73e+006 0 e 0 95 99 99 211 38.331 0.975 2.760 1 U 3.02e+005 0 e 0 95 50 99 212 38.331 0.811 2.763 1 U 1.03e+005 0 e 0 95 73 99 213 38.331 0.630 2.764 1 U 2.16e+005 0 e 0 95 49 99 214 56.006 4.802 4.791 1 U 1.02e+006 0 e 0 106 111 111 215 56.026 6.717 4.790 1 U 2.59e+005 0 e 0 106 103 111 216 55.986 0.945 4.789 1 U 1.49e+006 0 e 0 106 118 111 217 56.026 1.620 4.788 1 U 3.26e+005 0 e 0 106 113 111 218 56.026 1.901 4.787 1 U 2.12e+005 0 e 0 106 112 111 219 56.026 2.001 4.787 1 U 2.68e+005 0 e 0 106 114 111 220 38.331 6.717 2.760 1 U 6.85e+005 0 e 0 95 103 99 221 41.520 0.931 1.925 1 U 1.03e+006 0 e 0 107 117 112 222 41.493 1.622 1.925 1 U 1.92e+006 0 e 0 107 113 112 223 41.452 1.928 1.926 1 U 2.18e+006 0 e 0 107 112 112 224 41.449 0.940 1.621 1 U 1.15e+006 0 e 0 107 118 113 225 41.504 1.927 1.624 1 U 1.91e+006 0 e 0 107 112 113 226 26.646 3.934 0.926 1 U 2.94e+005 0 e 0 108 81 117 227 26.646 6.711 0.924 1 U 2.31e+005 0 e 0 108 103 117 228 26.729 4.066 0.925 1 U 6.85e+005 0 e 0 108 78 117 229 22.853 6.579 0.950 1 U 8.2e+005 0 e 0 109 104 118 230 22.744 6.711 0.951 1 U 1.5e+006 0 e 0 109 103 118 231 22.844 4.793 0.947 1 U 6.88e+005 0 e 0 109 111 118 232 22.744 3.905 0.949 1 U 1.51e+006 0 e 0 109 167 118 233 22.744 2.006 0.949 1 U 2.45e+006 0 e 0 109 114 118 234 22.744 1.620 0.951 1 U 1.75e+006 0 e 0 109 113 118 235 22.744 0.583 0.951 1 U 1.19e+006 0 e 0 109 201 118 236 22.744 0.407 0.951 1 U 1.59e+005 0 e 0 109 200 118 237 22.744 1.919 0.950 1 U 1.17e+006 0 e 0 109 112 118 238 27.318 1.611 2.027 1 U 3.01e+005 0 e 0 110 113 114 239 27.318 6.714 2.019 1 U 2.49e+005 0 e 0 110 103 114 240 58.462 2.240 4.227 1 U 1.84e+006 0 e 0 120 123 122 241 58.479 2.144 4.228 1 U 1.48e+006 0 e 0 120 124 122 242 58.492 2.500 4.230 1 U 4.4e+005 0 e 0 120 127 122 243 31.366 2.501 2.244 1 U 9.1e+005 0 e 0 121 127 123 244 31.273 2.513 2.113 1 U 8.61e+005 0 e 0 121 127 124 245 31.395 4.235 2.248 1 U 7.74e+005 0 e 0 121 122 123 246 31.273 4.371 2.246 1 U 4.89e+005 0 e 0 121 131 123 247 31.332 4.233 2.124 1 U 5.96e+005 0 e 0 121 122 124 248 31.273 4.371 2.125 1 U 3.02e+005 0 e 0 121 131 124 249 32.857 4.402 1.686 1 U 9.49e+005 0 e 0 130 131 134 250 45.684 4.248 4.250 1 U 1.55e+006 0 e 0 149 150 150 251 45.684 3.832 4.247 1 U 1.35e+006 0 e 0 149 151 150 252 45.684 6.574 4.234 1 U 1.51e+005 0 e 0 149 104 150 253 45.684 4.242 3.852 1 U 1.65e+006 0 e 0 149 150 151 254 45.684 6.580 3.850 1 U 1.47e+005 0 e 0 149 104 151 255 45.684 1.605 3.851 1 U 1.35e+005 0 e 0 149 189 151 256 45.684 1.611 4.267 1 U 1.76e+005 0 e 0 149 189 150 257 21.980 4.763 1.335 1 U 1.23e+006 0 e 0 157 158 162 258 21.962 3.881 1.336 1 U 2.96e+005 0 e 0 157 167 162 259 60.656 2.617 3.907 1 U 3.37e+005 0 e 0 164 170 167 260 60.581 2.192 3.902 1 U 1.8e+006 0 e 0 164 175 167 261 60.602 1.787 3.903 1 U 4.22e+005 0 e 0 164 195 167 262 60.602 1.634 3.903 1 U 1.87e+005 0 e 0 164 196 167 263 60.653 0.946 3.904 1 U 1.61e+006 0 e 0 164 118 167 264 60.602 0.586 3.904 1 U 1.56e+005 0 e 0 164 201 167 265 61.370 2.150 4.082 1 U 5.32e+005 0 e 0 177 272 179 266 61.341 2.372 4.084 1 U 4.78e+005 0 e 0 177 271 179 267 61.370 1.517 4.082 1 U 1.23e+006 0 e 0 177 208 179 268 62.337 1.529 3.907 1 U 2.56e+005 0 e 0 178 215 182 269 62.337 2.127 3.906 1 U 2.82e+005 0 e 0 178 272 182 270 62.337 2.379 3.904 1 U 1.96e+005 0 e 0 178 271 182 271 18.531 1.350 1.608 1 U 7.61e+005 0 e 0 185 162 189 272 18.651 3.868 1.609 1 U 4.96e+005 0 e 0 185 151 189 273 18.531 4.239 1.609 1 U 4.64e+006 0 e 0 185 186 189 274 18.531 6.571 1.609 1 U 1.48e+005 0 e 0 185 104 189 275 57.373 1.596 4.077 1 U 1.17e+006 0 e 0 190 189 194 276 57.491 0.583 4.079 1 U 4.04e+005 0 e 0 190 201 194 277 57.491 0.390 4.076 1 U 1.6e+006 0 e 0 190 200 194 278 57.491 1.778 4.076 1 U 4.98e+005 0 e 0 190 195 194 279 57.491 6.583 4.068 1 U 1.66e+005 0 e 0 190 104 194 280 41.101 4.075 1.797 1 U 4.39e+005 0 e 0 191 194 195 281 41.101 4.081 1.649 1 U 5.38e+005 0 e 0 191 194 196 282 41.101 6.577 1.644 1 U 3.76e+005 0 e 0 191 104 196 283 41.101 6.594 1.801 1 U 2.61e+005 0 e 0 191 104 195 284 41.101 0.383 1.643 1 U 2.56e+005 0 e 0 191 200 196 285 41.101 0.389 1.791 1 U 1.55e+005 0 e 0 191 200 195 286 22.100 1.760 0.391 1 U 1.82e+006 0 e 0 192 195 200 287 22.100 1.649 0.391 1 U 1.26e+006 0 e 0 192 196 200 288 22.184 0.390 0.390 1 U 4.58e+007 0 e 0 192 200 200 289 22.172 0.578 0.389 1 U 6.18e+006 0 e 0 192 201 200 290 22.201 4.074 0.390 1 U 2.41e+006 0 e 0 192 194 200 291 26.873 4.385 1.019 1 U 3.13e+005 0 e 0 390 392 395 292 26.320 0.404 0.583 1 U 3.26e+006 0 e 0 193 200 201 293 26.303 0.960 0.582 1 U 2.37e+006 0 e 0 193 118 201 294 26.301 0.933 0.583 1 U 2.5e+006 0 e 0 193 303 201 295 26.205 1.327 0.583 1 U 1.89e+006 0 e 0 193 197 201 296 26.205 1.796 0.583 1 U 1.36e+006 0 e 0 193 195 201 297 26.312 1.643 0.583 1 U 1.38e+006 0 e 0 193 196 201 298 26.205 4.069 0.584 1 U 4.36e+005 0 e 0 193 194 201 299 26.205 3.911 0.583 1 U 2.17e+005 0 e 0 193 167 201 300 55.595 1.527 3.781 1 U 2.4e+006 0 e 0 203 208 205 301 55.606 0.738 3.781 1 U 2.37e+006 0 e 0 203 253 205 302 17.673 2.127 1.530 1 U 1.53e+006 0 e 0 204 272 208 303 17.585 2.369 1.531 1 U 1.29e+006 0 e 0 204 271 208 304 18.591 0.389 1.546 1 U 8.41e+005 0 e 0 218 200 222 305 54.933 1.760 4.343 1 U 1.26e+006 0 e 0 224 229 228 306 54.955 1.484 4.343 1 U 9.86e+005 0 e 0 224 230 228 307 43.935 4.344 1.776 1 U 3.15e+005 0 e 0 225 228 229 308 43.935 3.782 1.776 1 U 1.68e+005 0 e 0 225 205 229 309 43.993 1.479 1.777 1 U 1.85e+006 0 e 0 225 230 229 310 43.935 0.741 1.776 1 U 1.03e+006 0 e 0 225 235 229 311 43.928 4.350 1.477 1 U 4.17e+005 0 e 0 225 228 230 312 26.905 3.782 0.643 1 U 1.88e+005 0 e 0 226 205 234 313 26.942 2.903 0.651 1 U 2.76e+005 0 e 0 226 510 234 314 26.821 2.528 0.650 1 U 2.61e+005 0 e 0 226 511 234 315 26.821 1.755 0.649 1 U 2.97e+006 0 e 0 226 229 234 316 26.821 1.333 0.647 1 U 1.15e+006 0 e 0 226 231 234 317 26.821 0.395 0.649 1 U 1.37e+006 0 e 0 226 200 234 318 26.821 1.462 0.649 1 U 1.64e+006 0 e 0 226 230 234 319 26.826 4.357 0.645 1 U 3.34e+005 0 e 0 226 228 234 320 23.185 2.523 0.753 1 U 5.87e+005 0 e 0 227 511 235 321 23.215 2.905 0.752 1 U 5.51e+005 0 e 0 227 510 235 322 23.214 4.350 0.752 1 U 2.96e+006 0 e 0 227 228 235 323 23.127 4.684 0.751 1 U 6.3e+005 0 e 0 227 509 235 324 23.127 1.755 0.754 1 U 4.65e+006 0 e 0 227 229 235 325 23.127 0.389 0.754 1 U 1.46e+006 0 e 0 227 200 235 326 23.127 1.526 0.753 1 U 2.12e+006 0 e 0 227 222 235 327 23.127 1.444 0.753 1 U 1.36e+006 0 e 0 227 230 235 328 58.399 0.784 4.723 1 U 2.89e+006 0 e 0 244 252 248 329 58.397 2.217 4.722 1 U 2.12e+006 0 e 0 244 249 248 330 24.317 7.295 0.790 1 U 2.63e+005 0 e 0 538 597 546 331 35.168 0.775 2.217 1 U 2.83e+006 0 e 0 245 252 249 332 21.790 2.218 0.792 1 U 3.36e+006 0 e 0 246 249 252 333 21.735 3.768 0.792 1 U 5.11e+005 0 e 0 246 205 252 334 21.673 4.722 0.792 1 U 7.31e+005 0 e 0 246 248 252 335 19.225 4.722 0.751 1 U 2.49e+005 0 e 0 247 248 253 336 53.223 1.523 4.678 1 U 3.73e+005 0 e 0 256 208 258 337 53.223 0.756 4.678 1 U 2.3e+005 0 e 0 256 254 258 338 39.374 0.773 2.857 1 U 1e+005 0 e 0 257 254 264 339 39.430 1.488 2.858 1 U 3.7e+005 0 e 0 257 289 264 340 39.462 2.193 2.864 1 U 1.6e+005 0 e 0 257 249 264 341 39.481 4.685 2.859 1 U 6.69e+005 0 e 0 257 258 264 342 60.261 0.709 3.793 1 U 4.88e+005 0 e 0 266 302 268 343 60.261 0.943 3.795 1 U 1.28e+005 0 e 0 266 303 268 344 60.261 1.254 3.793 1 U 1.72e+005 0 e 0 266 299 268 345 60.333 1.529 3.793 1 U 2.13e+006 0 e 0 266 208 268 346 60.347 2.128 3.793 1 U 2e+006 0 e 0 266 272 268 347 60.343 2.372 3.794 1 U 9.76e+005 0 e 0 266 271 268 348 28.451 3.720 1.262 1 U 3.37e+005 0 e 0 294 296 299 349 28.451 2.220 1.257 1 U 4.87e+005 0 e 0 294 297 299 350 61.037 3.932 4.228 1 U 4.39e+006 0 e 0 277 282 279 351 18.406 2.860 1.479 1 U 2.79e+005 0 e 0 285 264 289 352 18.396 2.215 1.479 1 U 1.14e+006 0 e 0 285 249 289 353 18.248 1.974 1.477 1 U 4.81e+005 0 e 0 285 582 289 354 18.303 7.265 1.482 1 U 1.68e+005 0 e 0 285 597 289 355 11.963 0.920 0.701 1 U 2.93e+006 0 e 0 293 303 302 356 12.006 1.273 0.699 1 U 2.51e+006 0 e 0 293 299 302 357 12.041 1.527 0.699 1 U 4.26e+006 0 e 0 293 298 302 358 12.077 1.784 0.702 1 U 8.76e+005 0 e 0 293 195 302 359 12.013 2.227 0.699 1 U 1.58e+006 0 e 0 293 297 302 360 11.963 0.398 0.698 1 U 5.62e+005 0 e 0 293 200 302 361 28.451 0.720 1.260 1 U 8.12e+005 0 e 0 294 302 299 362 28.451 0.937 1.255 1 U 4.07e+005 0 e 0 294 303 299 363 18.483 2.619 0.944 1 U 3.68e+005 0 e 0 295 170 303 364 18.436 3.909 0.947 1 U 7.35e+005 0 e 0 295 167 303 365 18.594 2.229 0.945 1 U 5.01e+006 0 e 0 295 297 303 366 18.571 1.537 0.944 1 U 2.12e+006 0 e 0 295 298 303 367 18.607 1.249 0.946 1 U 1.29e+006 0 e 0 295 299 303 368 61.601 0.976 4.126 1 U 1.02e+006 0 e 0 305 347 307 369 61.676 2.179 4.124 1 U 1.33e+006 0 e 0 305 342 307 370 59.144 2.172 4.042 1 U 1.77e+006 0 e 0 312 322 314 371 59.148 2.441 4.043 1 U 5.39e+005 0 e 0 312 318 314 372 33.132 4.171 2.344 1 U 2.32e+005 0 e 0 325 328 329 373 33.132 2.654 2.341 1 U 8.28e+005 0 e 0 325 336 329 374 32.869 0.773 2.693 1 U 4.05e+005 0 e 0 327 547 331 375 32.869 0.779 2.621 1 U 4.75e+005 0 e 0 327 547 332 376 17.338 2.897 1.829 1 U 2.08e+006 0 e 0 4 37 7 377 32.990 4.180 2.695 1 U 3.18e+005 0 e 0 327 286 331 378 32.942 4.173 2.631 1 U 3.93e+005 0 e 0 327 286 332 379 32.978 2.352 2.697 1 U 6.68e+005 0 e 0 327 329 331 380 32.970 2.345 2.626 1 U 7.85e+005 0 e 0 327 329 332 381 32.911 1.926 2.695 1 U 5.73e+005 0 e 0 327 330 331 382 18.017 1.705 1.977 1 U 2.68e+006 0 e 0 326 393 335 383 18.071 2.257 1.977 1 U 1.33e+006 0 e 0 326 529 335 384 18.072 2.352 1.977 1 U 1.8e+006 0 e 0 326 528 335 385 37.337 4.177 2.362 1 U 5.15e+005 0 e 0 524 525 528 386 37.325 0.756 2.359 1 U 3.92e+005 0 e 0 524 399 528 387 21.164 2.177 0.939 1 U 4.86e+006 0 e 0 339 342 345 388 21.193 3.710 0.940 1 U 2.56e+006 0 e 0 339 341 345 389 21.186 4.115 0.939 1 U 1.13e+006 0 e 0 339 307 345 390 23.095 2.181 1.002 1 U 4.59e+006 0 e 0 340 342 346 391 23.074 3.711 1.002 1 U 2.96e+006 0 e 0 340 341 346 392 23.059 4.118 1.001 1 U 1.11e+006 0 e 0 340 307 346 393 55.684 3.203 4.262 1 U 9.57e+005 0 e 0 370 376 372 394 26.630 4.563 2.920 1 U 5.39e+005 0 e 0 379 380 381 395 26.744 4.563 2.848 1 U 6.33e+005 0 e 0 379 380 382 396 59.374 1.722 4.383 1 U 1.3e+006 0 e 0 387 393 392 397 59.289 1.336 4.385 1 U 5.04e+005 0 e 0 387 394 392 398 59.270 1.027 4.385 1 U 5.99e+005 0 e 0 387 395 392 399 59.349 0.759 4.383 1 U 2.61e+006 0 e 0 387 399 392 400 40.978 4.390 1.718 1 U 5.93e+005 0 e 0 388 392 393 401 40.874 1.031 1.724 1 U 6.04e+005 0 e 0 388 395 393 402 40.874 0.756 1.723 1 U 2.11e+006 0 e 0 388 399 393 403 40.874 1.336 1.724 1 U 8.37e+005 0 e 0 388 394 393 404 13.612 2.666 0.751 1 U 4.54e+005 0 e 0 389 336 398 405 13.716 2.346 0.756 1 U 4.35e+005 0 e 0 389 533 398 406 13.655 1.966 0.751 1 U 1.67e+006 0 e 0 389 532 398 407 13.612 1.722 0.751 1 U 1.8e+006 0 e 0 389 393 398 408 13.681 1.340 0.750 1 U 2.87e+006 0 e 0 389 394 398 409 13.679 1.024 0.750 1 U 4.46e+006 0 e 0 389 395 398 410 13.612 4.171 0.751 1 U 2.58e+005 0 e 0 389 525 398 411 37.337 4.183 2.265 1 U 6.07e+005 0 e 0 524 525 529 412 26.887 4.377 1.353 1 U 3.13e+005 0 e 0 390 392 394 413 18.488 1.988 0.762 1 U 1.59e+006 0 e 0 391 335 399 414 53.893 5.169 5.168 1 U 2.46e+006 0 e 0 401 403 403 415 53.842 2.449 5.170 1 U 4.82e+005 0 e 0 401 404 403 416 53.855 2.135 5.164 1 U 7.57e+005 0 e 0 401 405 403 417 43.540 2.142 2.445 1 U 2.01e+006 0 e 0 402 405 404 418 43.556 2.449 2.448 1 U 2.9e+006 0 e 0 402 404 404 419 43.527 2.140 2.133 1 U 1.66e+006 0 e 0 402 405 405 420 43.476 2.449 2.138 1 U 1.62e+006 0 e 0 402 404 405 421 58.304 0.578 4.370 1 U 2.17e+006 0 e 0 409 419 413 422 37.808 4.371 1.973 1 U 3.19e+005 0 e 0 410 413 414 423 11.431 2.523 0.600 1 U 2.46e+005 0 e 0 411 511 419 424 18.466 6.714 0.559 1 U 6.15e+005 0 e 0 412 103 420 425 18.531 6.581 0.561 1 U 4.2e+005 0 e 0 412 104 420 426 18.522 1.976 0.558 1 U 2.51e+006 0 e 0 412 414 420 427 18.543 1.359 0.561 1 U 1.05e+006 0 e 0 412 415 420 428 18.480 0.979 0.560 1 U 1.48e+006 0 e 0 412 416 420 429 31.572 4.576 1.607 1 U 2.25e+005 0 e 0 423 424 426 430 53.857 0.788 5.051 1 U 1.1e+006 0 e 0 430 442 434 431 53.835 1.330 5.049 1 U 4.62e+005 0 e 0 430 436 434 432 53.835 1.705 5.048 1 U 4.27e+005 0 e 0 430 435 434 433 53.788 5.056 5.047 1 U 1.36e+006 0 e 0 430 434 434 434 44.185 1.695 1.330 1 U 2.99e+006 0 e 0 431 435 436 435 44.172 1.499 1.327 1 U 1.71e+006 0 e 0 431 437 436 436 44.247 1.328 1.321 1 U 3.89e+006 0 e 0 431 436 436 437 44.149 0.786 1.336 1 U 9.36e+005 0 e 0 431 442 436 438 44.205 0.774 1.699 1 U 9.2e+005 0 e 0 431 442 435 439 44.197 1.333 1.690 1 U 2.79e+006 0 e 0 431 436 435 440 44.129 1.497 1.693 1 U 1.71e+006 0 e 0 431 437 435 441 44.082 1.694 1.692 1 U 4.62e+006 0 e 0 431 435 435 442 25.198 5.052 0.821 1 U 3.15e+005 0 e 0 432 434 440 443 25.198 3.673 0.824 1 U 2.48e+005 0 e 0 432 472 440 444 25.866 5.056 0.759 1 U 1.68e+005 0 e 0 433 434 441 445 40.351 4.587 3.283 1 U 2.35e+005 0 e 0 444 447 449 446 40.404 3.286 3.287 1 U 2.03e+006 0 e 0 444 449 449 447 40.351 3.099 3.286 1 U 1.73e+006 0 e 0 444 448 449 448 40.351 1.857 3.285 1 U 1.34e+005 0 e 0 444 479 449 449 40.351 1.611 3.285 1 U 2.08e+005 0 e 0 444 480 449 450 40.351 1.617 3.097 1 U 2.54e+005 0 e 0 444 480 448 451 40.351 1.857 3.100 1 U 2.14e+005 0 e 0 444 479 448 452 40.351 7.183 3.286 1 U 5.28e+005 0 e 0 444 452 449 453 40.351 7.189 3.102 1 U 4.9e+005 0 e 0 444 452 448 454 53.783 3.069 4.529 1 U 1.55e+006 0 e 0 462 465 464 455 53.750 2.642 4.530 1 U 1.59e+006 0 e 0 462 466 464 456 44.928 4.412 4.413 1 U 1.14e+006 0 e 0 470 471 471 457 44.928 3.673 4.411 1 U 1.24e+006 0 e 0 470 472 471 458 44.916 3.668 3.670 1 U 1.95e+006 0 e 0 470 472 472 459 44.916 4.412 3.676 1 U 1.14e+006 0 e 0 470 471 472 460 57.489 3.031 4.261 1 U 2.98e+005 0 e 0 476 485 478 461 57.609 0.851 4.262 1 U 2.48e+005 0 e 0 476 497 478 462 59.929 1.722 5.434 1 U 4.68e+005 0 e 0 488 493 492 463 59.925 7.180 5.434 1 U 1.38e+005 0 e 0 488 452 492 464 35.214 5.433 1.721 1 U 3.2e+005 0 e 0 489 492 493 465 20.660 0.389 0.855 1 U 1.33e+006 0 e 0 491 200 497 466 20.672 0.583 0.857 1 U 1.94e+006 0 e 0 491 201 497 467 20.661 1.545 0.858 1 U 3.01e+006 0 e 0 491 222 497 468 20.670 1.729 0.853 1 U 3.73e+006 0 e 0 491 493 497 469 20.625 5.439 0.853 1 U 6.81e+005 0 e 0 491 492 497 470 20.580 6.590 0.860 1 U 4.14e+005 0 e 0 491 104 497 471 20.521 6.712 0.851 1 U 1.67e+005 0 e 0 491 103 497 472 54.424 0.752 4.673 1 U 9.05e+005 0 e 0 500 235 502 473 34.729 6.690 2.014 1 U 3.28e+005 0 e 0 501 453 504 474 34.687 6.688 2.133 1 U 2.34e+005 0 e 0 501 453 503 475 59.042 2.528 4.683 1 U 6.68e+005 0 e 0 507 511 509 476 59.055 2.903 4.684 1 U 8.46e+005 0 e 0 507 510 509 477 59.055 4.368 4.685 1 U 3.1e+005 0 e 0 507 413 509 478 28.306 4.690 2.901 1 U 1.58e+005 0 e 0 508 509 510 479 28.306 4.385 2.902 1 U 1.46e+005 0 e 0 508 413 510 480 28.306 4.696 2.517 1 U 9.48e+004 0 e 0 508 509 511 481 28.306 1.520 2.513 1 U 1.44e+005 0 e 0 508 544 511 482 28.306 1.514 2.902 1 U 8.28e+004 0 e 0 508 544 510 483 28.393 0.593 2.900 1 U 6.83e+005 0 e 0 508 419 510 484 28.306 0.600 2.517 1 U 3.32e+005 0 e 0 508 419 511 485 30.002 4.174 2.044 1 U 6.07e+005 0 e 0 523 525 526 486 30.002 0.764 2.053 1 U 4.31e+005 0 e 0 523 399 526 487 30.002 0.758 1.946 1 U 5.45e+005 0 e 0 523 399 527 488 54.366 1.533 4.449 1 U 2.62e+006 0 e 0 535 544 540 489 54.369 1.983 4.449 1 U 1.54e+005 0 e 0 535 335 540 490 43.652 4.448 1.536 1 U 9.31e+005 0 e 0 536 540 544 491 43.575 2.520 1.540 1 U 3.23e+005 0 e 0 536 511 544 492 43.566 2.921 1.537 1 U 1.5e+005 0 e 0 536 510 544 493 26.118 4.450 0.784 1 U 5.42e+005 0 e 0 537 540 545 494 26.169 3.723 0.784 1 U 3.26e+005 0 e 0 537 567 545 495 26.094 2.540 0.783 1 U 1.68e+005 0 e 0 537 511 545 496 24.350 4.452 0.790 1 U 3.08e+006 0 e 0 538 540 546 497 53.575 3.250 4.710 1 U 6.84e+005 0 e 0 548 557 550 498 53.679 1.784 4.710 1 U 1.02e+006 0 e 0 548 552 550 499 53.668 3.731 4.707 1 U 2.64e+006 0 e 0 548 567 550 500 54.620 2.669 4.511 1 U 3.77e+006 0 e 0 570 575 572 501 40.575 4.514 2.665 1 U 2.28e+006 0 e 0 571 572 575 502 21.183 4.018 0.699 1 U 2.07e+006 0 e 0 579 581 585 503 21.123 4.169 0.699 1 U 3.34e+005 0 e 0 579 286 585 504 21.199 1.982 0.699 1 U 4.44e+006 0 e 0 579 582 585 505 21.123 7.286 0.702 1 U 4.02e+005 0 e 0 579 597 585 506 20.630 7.297 0.787 1 U 2.67e+005 0 e 0 580 597 586 507 20.693 4.016 0.787 1 U 2.03e+006 0 e 0 580 581 586 508 20.727 4.164 0.788 1 U 1.97e+005 0 e 0 580 286 586 509 20.691 1.982 0.785 1 U 4.36e+006 0 e 0 580 582 586 510 58.440 7.250 4.581 1 U 1.12e+006 0 e 0 589 597 592 511 39.616 7.280 3.187 1 U 4.95e+005 0 e 0 590 597 593 512 39.616 7.274 2.990 1 U 6.58e+005 0 e 0 590 597 594 513 39.616 4.585 3.187 1 U 4.9e+005 0 e 0 590 592 593 514 39.616 4.573 2.990 1 U 3.89e+005 0 e 0 590 592 594 515 19.432 4.295 1.386 1 U 3.57e+006 0 e 0 605 606 609 516 19.321 2.991 1.385 1 U 1.73e+005 0 e 0 605 594 609 517 19.321 1.977 1.385 1 U 1.96e+005 0 e 0 605 582 609 518 17.361 3.842 1.829 1 U 3.33e+005 0 e 0 4 5 7 519 17.240 4.579 1.830 1 U 5.01e+005 0 e 0 4 447 7 520 17.312 6.690 1.829 1 U 7.5e+005 0 e 0 4 453 7 521 17.240 7.180 1.829 1 U 1.76e+005 0 e 0 4 452 7 522 17.240 1.151 1.830 1 U 1.08e+006 0 e 0 4 32 7 523 17.240 1.339 1.830 1 U 1.67e+006 0 e 0 4 31 7 524 17.967 3.712 1.977 1 U 1.27e+006 0 e 0 326 296 335 525 17.967 2.657 1.978 1 U 3.08e+006 0 e 0 326 336 335 526 31.572 6.682 1.612 1 U 2.41e+005 0 e 0 423 453 426 527 53.842 5.065 5.167 1 U 4.66e+005 0 e 0 401 56 403 528 53.788 5.434 5.053 1 U 2.43e+005 0 e 0 430 492 434 529 14.201 7.713 0.658 1 U 9.52e+004 0 e 0 40 145 49 530 25.127 6.709 0.821 1 U 6.46e+005 0 e 0 432 103 440 531 25.169 6.585 0.822 1 U 7.21e+005 0 e 0 432 104 440 532 25.198 7.719 0.822 1 U 7.73e+004 0 e 0 432 145 440 533 25.097 5.418 0.825 1 U 1.36e+005 0 e 0 432 492 440 534 26.369 6.720 1.419 1 U 1.3e+005 0 e 0 41 103 45 535 32.903 6.698 1.694 1 U 6.23e+005 0 e 0 130 144 134 536 26.013 7.716 0.757 1 U 2.16e+005 0 e 0 433 145 441 537 26.052 6.704 0.761 1 U 5.81e+005 0 e 0 433 103 441 538 25.970 6.581 0.760 1 U 6.69e+005 0 e 0 433 104 441 539 22.386 6.584 0.753 1 U 5.98e+005 0 e 0 490 104 496 540 22.300 6.706 0.755 1 U 2.09e+005 0 e 0 490 103 496 541 32.172 4.129 2.177 1 U 7.2e+005 0 e 0 338 307 342 542 58.361 3.849 4.577 1 U 7.43e+005 0 e 0 443 5 447 543 41.101 3.914 1.799 1 U 3.21e+005 0 e 0 191 167 195 544 41.101 3.908 1.646 1 U 1.82e+005 0 e 0 191 167 196 545 18.071 4.171 1.977 1 U 9.31e+005 0 e 0 326 328 335 546 51.160 2.018 3.620 1 U 5.88e+005 0 e 0 54 89 59 547 55.126 1.684 4.569 1 U 2.16e+006 0 e 0 9 18 13 548 24.849 1.684 1.372 1 U 3.72e+006 0 e 0 12 18 21 ; 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 . . C 13 C-aliphatic 3 aliased 64 ppm . . . 41.5 . . 30310 2 2 . . H 1 H-aliphatic . aliased 12 ppm . . . 4.86 . . 30310 2 3 . . H 1 H-aliphatic 1 . 12 ppm . . . 4.86 . . 30310 2 stop_ save_