data_34500 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34500 _Entry.Title ; Solution structure and dynamics of Zn-Finger HVO_2753 protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-20 _Entry.Accession_date 2020-03-20 _Entry.Last_release_date 2020-07-14 _Entry.Original_release_date 2020-07-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 N. Kubatova N. . . . 34500 2 D. Pyper D. . . . 34500 3 H. Schwalbe H. . . . 34500 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HVO . 34500 'METAL BINDING PROTEIN' . 34500 Zn-finger . 34500 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34500 spectral_peak_list 3 34500 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 234 34500 '15N chemical shifts' 56 34500 '1H chemical shifts' 351 34500 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 . . 2021-09-12 2020-03-20 update BMRB 'update entry citation' 34500 1 . . 2020-09-14 2020-03-20 original author 'original release' 34500 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6YDH 'BMRB Entry Tracking System' 34500 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34500 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32905660 _Citation.DOI 10.1111/febs.15559 _Citation.Full_citation . _Citation.Title ; Biological functions, genetic and biochemical characterization, and NMR structure determination of the small zinc finger protein HVO_2753 from Haloferax volcanii ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 88 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2042 _Citation.Page_last 2062 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sebastian Zahn S. . . . 34500 1 2 Nina Kubatova N. . . . 34500 1 3 Dennis Pyper D. J. . . 34500 1 4 Liam Cassidy L. . . . 34500 1 5 Krishna Saxena K. . . . 34500 1 6 Andreas Tholey A. . . . 34500 1 7 Harald Schwalbe H. . . . 34500 1 8 Jorg Soppa J. . . . 34500 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34500 _Assembly.ID 1 _Assembly.Name 'DUF1610 domain-containing protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34500 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34500 _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 ; GAMGSESEQRHAHQCVSCGI NIAGMSAATFKCPDCGQEIS RCSKCRKQSNLYECPDCGFM GP ; _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 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6625.537 _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 . GLY . 34500 1 2 . ALA . 34500 1 3 . MET . 34500 1 4 . GLY . 34500 1 5 . SER . 34500 1 6 . GLU . 34500 1 7 . SER . 34500 1 8 . GLU . 34500 1 9 . GLN . 34500 1 10 . ARG . 34500 1 11 . HIS . 34500 1 12 . ALA . 34500 1 13 . HIS . 34500 1 14 . GLN . 34500 1 15 . CYS . 34500 1 16 . VAL . 34500 1 17 . SER . 34500 1 18 . CYS . 34500 1 19 . GLY . 34500 1 20 . ILE . 34500 1 21 . ASN . 34500 1 22 . ILE . 34500 1 23 . ALA . 34500 1 24 . GLY . 34500 1 25 . MET . 34500 1 26 . SER . 34500 1 27 . ALA . 34500 1 28 . ALA . 34500 1 29 . THR . 34500 1 30 . PHE . 34500 1 31 . LYS . 34500 1 32 . CYS . 34500 1 33 . PRO . 34500 1 34 . ASP . 34500 1 35 . CYS . 34500 1 36 . GLY . 34500 1 37 . GLN . 34500 1 38 . GLU . 34500 1 39 . ILE . 34500 1 40 . SER . 34500 1 41 . ARG . 34500 1 42 . CYS . 34500 1 43 . SER . 34500 1 44 . LYS . 34500 1 45 . CYS . 34500 1 46 . ARG . 34500 1 47 . LYS . 34500 1 48 . GLN . 34500 1 49 . SER . 34500 1 50 . ASN . 34500 1 51 . LEU . 34500 1 52 . TYR . 34500 1 53 . GLU . 34500 1 54 . CYS . 34500 1 55 . PRO . 34500 1 56 . ASP . 34500 1 57 . CYS . 34500 1 58 . GLY . 34500 1 59 . PHE . 34500 1 60 . MET . 34500 1 61 . GLY . 34500 1 62 . PRO . 34500 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 34500 1 . ALA 2 2 34500 1 . MET 3 3 34500 1 . GLY 4 4 34500 1 . SER 5 5 34500 1 . GLU 6 6 34500 1 . SER 7 7 34500 1 . GLU 8 8 34500 1 . GLN 9 9 34500 1 . ARG 10 10 34500 1 . HIS 11 11 34500 1 . ALA 12 12 34500 1 . HIS 13 13 34500 1 . GLN 14 14 34500 1 . CYS 15 15 34500 1 . VAL 16 16 34500 1 . SER 17 17 34500 1 . CYS 18 18 34500 1 . GLY 19 19 34500 1 . ILE 20 20 34500 1 . ASN 21 21 34500 1 . ILE 22 22 34500 1 . ALA 23 23 34500 1 . GLY 24 24 34500 1 . MET 25 25 34500 1 . SER 26 26 34500 1 . ALA 27 27 34500 1 . ALA 28 28 34500 1 . THR 29 29 34500 1 . PHE 30 30 34500 1 . LYS 31 31 34500 1 . CYS 32 32 34500 1 . PRO 33 33 34500 1 . ASP 34 34 34500 1 . CYS 35 35 34500 1 . GLY 36 36 34500 1 . GLN 37 37 34500 1 . GLU 38 38 34500 1 . ILE 39 39 34500 1 . SER 40 40 34500 1 . ARG 41 41 34500 1 . CYS 42 42 34500 1 . SER 43 43 34500 1 . LYS 44 44 34500 1 . CYS 45 45 34500 1 . ARG 46 46 34500 1 . LYS 47 47 34500 1 . GLN 48 48 34500 1 . SER 49 49 34500 1 . ASN 50 50 34500 1 . LEU 51 51 34500 1 . TYR 52 52 34500 1 . GLU 53 53 34500 1 . CYS 54 54 34500 1 . PRO 55 55 34500 1 . ASP 56 56 34500 1 . CYS 57 57 34500 1 . GLY 58 58 34500 1 . PHE 59 59 34500 1 . MET 60 60 34500 1 . GLY 61 61 34500 1 . PRO 62 62 34500 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 34500 _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 . 2246 organism . 'Haloferax volcanii' 'Haloferax volcanii' . . Archaea . Haloferax volcanii . . . . . . . . . . . FQA18_04900 . 34500 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 34500 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21' . . 511693 . . . T7-Express . plasmid . . pGEX-CS . . . 34500 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34500 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM 15N 13C HVO_2753, 25 mM Bis Tris, 200 mM sodium chloride, 3 mM DTT, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HVO_2753 '[U-15N; U-13C]' . . 1 $entity_1 . . 1 . . mM . . . . 34500 1 2 'Bis Tris' 'natural abundance' . . . . . . 25 . . mM . . . . 34500 1 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 34500 1 4 DTT 'natural abundance' . . . . . . 3 . . mM . . . . 34500 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34500 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM 15N 13C HVO_2753, 25 mM Bis Tris, 200 mM sodium chloride, 3 mM DTT, 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 HVO_2753 '[U-15N; U-13C]' . . 1 $entity_1 . . 1 . . mM . . . . 34500 2 2 'Bis Tris' 'natural abundance' . . . . . . 25 . . mM . . . . 34500 2 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 34500 2 4 DTT 'natural abundance' . . . . . . 3 . . mM . . . . 34500 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34500 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM 15N HVO_2753, 25 mM Bis Tris, 200 mM sodium chloride, 3 mM DDT, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HVO_2753 [U-15N] . . 1 $entity_1 . . 0.5 . . mM . . . . 34500 3 2 'Bis Tris' 'natural abundance' . . . . . . 25 . . mM . . . . 34500 3 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 34500 3 4 DDT 'natural abundance' . . . . . . 3 . . mM . . . . 34500 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34500 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 411 . mM 34500 1 pH 7 . pH 34500 1 pressure 1 . atm 34500 1 temperature 278 . K 34500 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34500 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34500 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34500 1 processing . 34500 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34500 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version 3.114 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34500 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34500 2 'data analysis' . 34500 2 'peak picking' . 34500 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34500 _Software.ID 3 _Software.Type . _Software.Name TALOS _Software.Version N _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 34500 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34500 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34500 _Software.ID 4 _Software.Type . _Software.Name TENSOR _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Dosset, Marion, Blackledge' . . 34500 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34500 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34500 _Software.ID 5 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34500 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34500 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34500 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34500 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34500 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 34500 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34500 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 34500 1 2 NMR_spectrometer_2 Bruker AVANCE . 700 . . . 34500 1 3 NMR_spectrometer_3 Bruker AVANCE . 950 . . . 34500 1 4 NMR_spectrometer_4 Bruker AVANCE . 800 . . . 34500 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 34500 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34500 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34500 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34500 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34500 1 5 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34500 1 6 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34500 1 7 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34500 1 8 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34500 1 9 '3D (H)CC(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34500 1 10 '3D 1H-13C TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34500 1 11 '2D 1H-15N HETNOE' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34500 1 12 '2D 1H-15N T1' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34500 1 13 '2D 1H-15N T2' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34500 1 14 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34500 1 15 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34500 1 16 '3D CC(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34500 1 17 '3D 1H-13C NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34500 1 18 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34500 1 19 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34500 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 34500 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34500 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34500 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34500 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 34500 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34500 1 2 '2D 1H-13C HSQC' . . . 34500 1 3 '2D 1H-13C HSQC aromatic' . . . 34500 1 4 '3D HNCACB' . . . 34500 1 5 '3D HN(COCA)CB' . . . 34500 1 6 '3D HN(CA)CO' . . . 34500 1 7 '3D HNCO' . . . 34500 1 8 '3D HNHA' . . . 34500 1 9 '3D (H)CC(CO)NH' . . . 34500 1 10 '3D 1H-13C TOCSY' . . . 34500 1 11 '2D 1H-15N HETNOE' . . . 34500 1 12 '2D 1H-15N T1' . . . 34500 1 13 '2D 1H-15N T2' . . . 34500 1 14 '3D HN(CO)CA' . . . 34500 1 15 '3D 1H-15N TOCSY' . . . 34500 1 16 '3D CC(CO)NH' . . . 34500 1 17 '3D 1H-13C NOESY' . . . 34500 1 18 '3D 1H-13C NOESY aromatic' . . . 34500 1 19 '3D 1H-15N NOESY' . . . 34500 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ALA HA H 1 4.351 0.006 . . . . . . A 2 ALA HA . 34500 1 2 . 1 . 1 2 2 ALA HB1 H 1 1.397 0.005 . . . . . . A 2 ALA HB1 . 34500 1 3 . 1 . 1 2 2 ALA HB2 H 1 1.397 0.005 . . . . . . A 2 ALA HB2 . 34500 1 4 . 1 . 1 2 2 ALA HB3 H 1 1.397 0.005 . . . . . . A 2 ALA HB3 . 34500 1 5 . 1 . 1 2 2 ALA C C 13 173.805 0.004 . . . . . . A 2 ALA C . 34500 1 6 . 1 . 1 2 2 ALA CA C 13 52.467 0.039 . . . . . . A 2 ALA CA . 34500 1 7 . 1 . 1 2 2 ALA CB C 13 19.229 0.054 . . . . . . A 2 ALA CB . 34500 1 8 . 1 . 1 3 3 MET H H 1 8.745 0.002 . . . . . . A 3 MET H . 34500 1 9 . 1 . 1 3 3 MET HA H 1 4.499 0.006 . . . . . . A 3 MET HA . 34500 1 10 . 1 . 1 3 3 MET HB2 H 1 2.059 0.010 . . . . . . A 3 MET HB2 . 34500 1 11 . 1 . 1 3 3 MET HB3 H 1 2.113 0.013 . . . . . . A 3 MET HB3 . 34500 1 12 . 1 . 1 3 3 MET HG2 H 1 2.568 0.009 . . . . . . A 3 MET HG2 . 34500 1 13 . 1 . 1 3 3 MET HG3 H 1 2.641 0.005 . . . . . . A 3 MET HG3 . 34500 1 14 . 1 . 1 3 3 MET C C 13 174.921 0.002 . . . . . . A 3 MET C . 34500 1 15 . 1 . 1 3 3 MET CA C 13 55.550 0.014 . . . . . . A 3 MET CA . 34500 1 16 . 1 . 1 3 3 MET CB C 13 32.465 0.050 . . . . . . A 3 MET CB . 34500 1 17 . 1 . 1 3 3 MET CG C 13 31.933 0.027 . . . . . . A 3 MET CG . 34500 1 18 . 1 . 1 3 3 MET N N 15 120.343 0.020 . . . . . . A 3 MET N . 34500 1 19 . 1 . 1 4 4 GLY H H 1 8.651 0.002 . . . . . . A 4 GLY H . 34500 1 20 . 1 . 1 4 4 GLY HA2 H 1 4.003 0.030 . . . . . . A 4 GLY HA2 . 34500 1 21 . 1 . 1 4 4 GLY HA3 H 1 4.045 0.031 . . . . . . A 4 GLY HA3 . 34500 1 22 . 1 . 1 4 4 GLY C C 13 177.479 0.012 . . . . . . A 4 GLY C . 34500 1 23 . 1 . 1 4 4 GLY CA C 13 45.183 0.014 . . . . . . A 4 GLY CA . 34500 1 24 . 1 . 1 4 4 GLY N N 15 111.232 0.025 . . . . . . A 4 GLY N . 34500 1 25 . 1 . 1 5 5 SER H H 1 8.399 0.003 . . . . . . A 5 SER H . 34500 1 26 . 1 . 1 5 5 SER HA H 1 4.456 0.010 . . . . . . A 5 SER HA . 34500 1 27 . 1 . 1 5 5 SER HB2 H 1 3.872 0.011 . . . . . . A 5 SER HB2 . 34500 1 28 . 1 . 1 5 5 SER HB3 H 1 3.944 0.009 . . . . . . A 5 SER HB3 . 34500 1 29 . 1 . 1 5 5 SER C C 13 176.813 0.001 . . . . . . A 5 SER C . 34500 1 30 . 1 . 1 5 5 SER CA C 13 58.491 0.085 . . . . . . A 5 SER CA . 34500 1 31 . 1 . 1 5 5 SER CB C 13 63.750 0.063 . . . . . . A 5 SER CB . 34500 1 32 . 1 . 1 5 5 SER N N 15 116.143 0.011 . . . . . . A 5 SER N . 34500 1 33 . 1 . 1 6 6 GLU H H 1 8.811 0.001 . . . . . . A 6 GLU H . 34500 1 34 . 1 . 1 6 6 GLU HA H 1 4.296 0.006 . . . . . . A 6 GLU HA . 34500 1 35 . 1 . 1 6 6 GLU HB2 H 1 1.993 0.010 . . . . . . A 6 GLU HB2 . 34500 1 36 . 1 . 1 6 6 GLU HB3 H 1 2.102 0.006 . . . . . . A 6 GLU HB3 . 34500 1 37 . 1 . 1 6 6 GLU HG2 H 1 2.293 0.005 . . . . . . A 6 GLU HG2 . 34500 1 38 . 1 . 1 6 6 GLU HG3 H 1 2.293 0.005 . . . . . . A 6 GLU HG3 . 34500 1 39 . 1 . 1 6 6 GLU C C 13 174.879 0.003 . . . . . . A 6 GLU C . 34500 1 40 . 1 . 1 6 6 GLU CA C 13 57.196 0.053 . . . . . . A 6 GLU CA . 34500 1 41 . 1 . 1 6 6 GLU CB C 13 29.658 0.066 . . . . . . A 6 GLU CB . 34500 1 42 . 1 . 1 6 6 GLU CG C 13 36.273 0.024 . . . . . . A 6 GLU CG . 34500 1 43 . 1 . 1 6 6 GLU N N 15 122.981 0.014 . . . . . . A 6 GLU N . 34500 1 44 . 1 . 1 7 7 SER H H 1 8.373 0.001 . . . . . . A 7 SER H . 34500 1 45 . 1 . 1 7 7 SER HA H 1 4.393 0.003 . . . . . . A 7 SER HA . 34500 1 46 . 1 . 1 7 7 SER HB2 H 1 3.862 0.005 . . . . . . A 7 SER HB2 . 34500 1 47 . 1 . 1 7 7 SER HB3 H 1 3.862 0.005 . . . . . . A 7 SER HB3 . 34500 1 48 . 1 . 1 7 7 SER C C 13 177.077 0.003 . . . . . . A 7 SER C . 34500 1 49 . 1 . 1 7 7 SER CA C 13 58.757 0.026 . . . . . . A 7 SER CA . 34500 1 50 . 1 . 1 7 7 SER CB C 13 63.547 0.050 . . . . . . A 7 SER CB . 34500 1 51 . 1 . 1 7 7 SER N N 15 116.105 0.019 . . . . . . A 7 SER N . 34500 1 52 . 1 . 1 8 8 GLU H H 1 8.370 0.002 . . . . . . A 8 GLU H . 34500 1 53 . 1 . 1 8 8 GLU HA H 1 4.251 0.006 . . . . . . A 8 GLU HA . 34500 1 54 . 1 . 1 8 8 GLU HB2 H 1 1.969 0.013 . . . . . . A 8 GLU HB2 . 34500 1 55 . 1 . 1 8 8 GLU HB3 H 1 2.060 0.010 . . . . . . A 8 GLU HB3 . 34500 1 56 . 1 . 1 8 8 GLU HG2 H 1 2.256 0.012 . . . . . . A 8 GLU HG2 . 34500 1 57 . 1 . 1 8 8 GLU HG3 H 1 2.256 0.012 . . . . . . A 8 GLU HG3 . 34500 1 58 . 1 . 1 8 8 GLU C C 13 175.312 0.008 . . . . . . A 8 GLU C . 34500 1 59 . 1 . 1 8 8 GLU CA C 13 56.647 0.018 . . . . . . A 8 GLU CA . 34500 1 60 . 1 . 1 8 8 GLU CB C 13 30.035 0.053 . . . . . . A 8 GLU CB . 34500 1 61 . 1 . 1 8 8 GLU CG C 13 36.300 0.030 . . . . . . A 8 GLU CG . 34500 1 62 . 1 . 1 8 8 GLU N N 15 122.790 0.014 . . . . . . A 8 GLU N . 34500 1 63 . 1 . 1 9 9 GLN H H 1 8.399 0.002 . . . . . . A 9 GLN H . 34500 1 64 . 1 . 1 9 9 GLN HA H 1 4.260 0.007 . . . . . . A 9 GLN HA . 34500 1 65 . 1 . 1 9 9 GLN HB2 H 1 1.950 0.015 . . . . . . A 9 GLN HB2 . 34500 1 66 . 1 . 1 9 9 GLN HB3 H 1 2.031 0.009 . . . . . . A 9 GLN HB3 . 34500 1 67 . 1 . 1 9 9 GLN HG2 H 1 2.327 0.005 . . . . . . A 9 GLN HG2 . 34500 1 68 . 1 . 1 9 9 GLN HG3 H 1 2.327 0.005 . . . . . . A 9 GLN HG3 . 34500 1 69 . 1 . 1 9 9 GLN C C 13 175.971 0.002 . . . . . . A 9 GLN C . 34500 1 70 . 1 . 1 9 9 GLN CA C 13 55.754 0.039 . . . . . . A 9 GLN CA . 34500 1 71 . 1 . 1 9 9 GLN CB C 13 29.080 0.055 . . . . . . A 9 GLN CB . 34500 1 72 . 1 . 1 9 9 GLN CG C 13 33.667 0.058 . . . . . . A 9 GLN CG . 34500 1 73 . 1 . 1 9 9 GLN N N 15 121.373 0.014 . . . . . . A 9 GLN N . 34500 1 74 . 1 . 1 10 10 ARG H H 1 8.400 0.003 . . . . . . A 10 ARG H . 34500 1 75 . 1 . 1 10 10 ARG HA H 1 4.261 0.006 . . . . . . A 10 ARG HA . 34500 1 76 . 1 . 1 10 10 ARG HB2 H 1 1.702 0.009 . . . . . . A 10 ARG HB2 . 34500 1 77 . 1 . 1 10 10 ARG HB3 H 1 1.722 0.004 . . . . . . A 10 ARG HB3 . 34500 1 78 . 1 . 1 10 10 ARG HG2 H 1 1.520 0.009 . . . . . . A 10 ARG HG2 . 34500 1 79 . 1 . 1 10 10 ARG HG3 H 1 1.541 0.005 . . . . . . A 10 ARG HG3 . 34500 1 80 . 1 . 1 10 10 ARG HD2 H 1 3.149 0.004 . . . . . . A 10 ARG HD2 . 34500 1 81 . 1 . 1 10 10 ARG HD3 H 1 3.149 0.004 . . . . . . A 10 ARG HD3 . 34500 1 82 . 1 . 1 10 10 ARG C C 13 175.825 0.010 . . . . . . A 10 ARG C . 34500 1 83 . 1 . 1 10 10 ARG CA C 13 56.003 0.042 . . . . . . A 10 ARG CA . 34500 1 84 . 1 . 1 10 10 ARG CB C 13 30.661 0.055 . . . . . . A 10 ARG CB . 34500 1 85 . 1 . 1 10 10 ARG CG C 13 27.073 0.021 . . . . . . A 10 ARG CG . 34500 1 86 . 1 . 1 10 10 ARG CD C 13 43.125 0.046 . . . . . . A 10 ARG CD . 34500 1 87 . 1 . 1 10 10 ARG N N 15 122.537 0.024 . . . . . . A 10 ARG N . 34500 1 88 . 1 . 1 11 11 HIS H H 1 8.400 0.004 . . . . . . A 11 HIS H . 34500 1 89 . 1 . 1 11 11 HIS HA H 1 4.633 0.003 . . . . . . A 11 HIS HA . 34500 1 90 . 1 . 1 11 11 HIS HB2 H 1 2.979 0.021 . . . . . . A 11 HIS HB2 . 34500 1 91 . 1 . 1 11 11 HIS HB3 H 1 3.088 0.010 . . . . . . A 11 HIS HB3 . 34500 1 92 . 1 . 1 11 11 HIS HD2 H 1 7.035 0.000 . . . . . . A 11 HIS HD2 . 34500 1 93 . 1 . 1 11 11 HIS HE1 H 1 7.969 0.000 . . . . . . A 11 HIS HE1 . 34500 1 94 . 1 . 1 11 11 HIS C C 13 176.899 0.004 . . . . . . A 11 HIS C . 34500 1 95 . 1 . 1 11 11 HIS CA C 13 55.566 0.019 . . . . . . A 11 HIS CA . 34500 1 96 . 1 . 1 11 11 HIS CB C 13 30.820 0.091 . . . . . . A 11 HIS CB . 34500 1 97 . 1 . 1 11 11 HIS CD2 C 13 120.092 0.000 . . . . . . A 11 HIS CD2 . 34500 1 98 . 1 . 1 11 11 HIS CE1 C 13 138.045 0.000 . . . . . . A 11 HIS CE1 . 34500 1 99 . 1 . 1 11 11 HIS N N 15 120.738 0.032 . . . . . . A 11 HIS N . 34500 1 100 . 1 . 1 12 12 ALA H H 1 8.350 0.002 . . . . . . A 12 ALA H . 34500 1 101 . 1 . 1 12 12 ALA HA H 1 4.266 0.005 . . . . . . A 12 ALA HA . 34500 1 102 . 1 . 1 12 12 ALA HB1 H 1 1.268 0.004 . . . . . . A 12 ALA HB1 . 34500 1 103 . 1 . 1 12 12 ALA HB2 H 1 1.268 0.004 . . . . . . A 12 ALA HB2 . 34500 1 104 . 1 . 1 12 12 ALA HB3 H 1 1.268 0.004 . . . . . . A 12 ALA HB3 . 34500 1 105 . 1 . 1 12 12 ALA C C 13 174.525 0.011 . . . . . . A 12 ALA C . 34500 1 106 . 1 . 1 12 12 ALA CA C 13 52.672 0.042 . . . . . . A 12 ALA CA . 34500 1 107 . 1 . 1 12 12 ALA CB C 13 19.137 0.053 . . . . . . A 12 ALA CB . 34500 1 108 . 1 . 1 12 12 ALA N N 15 124.588 0.017 . . . . . . A 12 ALA N . 34500 1 109 . 1 . 1 13 13 HIS H H 1 8.577 0.003 . . . . . . A 13 HIS H . 34500 1 110 . 1 . 1 13 13 HIS HA H 1 4.679 0.006 . . . . . . A 13 HIS HA . 34500 1 111 . 1 . 1 13 13 HIS HB2 H 1 3.062 0.006 . . . . . . A 13 HIS HB2 . 34500 1 112 . 1 . 1 13 13 HIS HB3 H 1 3.062 0.006 . . . . . . A 13 HIS HB3 . 34500 1 113 . 1 . 1 13 13 HIS HD2 H 1 7.035 0.000 . . . . . . A 13 HIS HD2 . 34500 1 114 . 1 . 1 13 13 HIS HE1 H 1 7.969 0.000 . . . . . . A 13 HIS HE1 . 34500 1 115 . 1 . 1 13 13 HIS C C 13 177.983 0.001 . . . . . . A 13 HIS C . 34500 1 116 . 1 . 1 13 13 HIS CA C 13 55.405 0.024 . . . . . . A 13 HIS CA . 34500 1 117 . 1 . 1 13 13 HIS CB C 13 30.732 0.124 . . . . . . A 13 HIS CB . 34500 1 118 . 1 . 1 13 13 HIS CD2 C 13 120.092 0.000 . . . . . . A 13 HIS CD2 . 34500 1 119 . 1 . 1 13 13 HIS CE1 C 13 138.045 0.000 . . . . . . A 13 HIS CE1 . 34500 1 120 . 1 . 1 13 13 HIS N N 15 117.948 0.012 . . . . . . A 13 HIS N . 34500 1 121 . 1 . 1 14 14 GLN H H 1 8.160 0.002 . . . . . . A 14 GLN H . 34500 1 122 . 1 . 1 14 14 GLN HA H 1 5.014 0.008 . . . . . . A 14 GLN HA . 34500 1 123 . 1 . 1 14 14 GLN HB2 H 1 1.725 0.020 . . . . . . A 14 GLN HB2 . 34500 1 124 . 1 . 1 14 14 GLN HB3 H 1 1.816 0.013 . . . . . . A 14 GLN HB3 . 34500 1 125 . 1 . 1 14 14 GLN HG2 H 1 2.059 0.015 . . . . . . A 14 GLN HG2 . 34500 1 126 . 1 . 1 14 14 GLN HG3 H 1 2.167 0.009 . . . . . . A 14 GLN HG3 . 34500 1 127 . 1 . 1 14 14 GLN C C 13 177.108 0.003 . . . . . . A 14 GLN C . 34500 1 128 . 1 . 1 14 14 GLN CA C 13 53.911 0.067 . . . . . . A 14 GLN CA . 34500 1 129 . 1 . 1 14 14 GLN CB C 13 31.920 0.055 . . . . . . A 14 GLN CB . 34500 1 130 . 1 . 1 14 14 GLN CG C 13 34.246 0.025 . . . . . . A 14 GLN CG . 34500 1 131 . 1 . 1 14 14 GLN N N 15 119.813 0.017 . . . . . . A 14 GLN N . 34500 1 132 . 1 . 1 15 15 CYS H H 1 8.997 0.001 . . . . . . A 15 CYS H . 34500 1 133 . 1 . 1 15 15 CYS HA H 1 4.158 0.007 . . . . . . A 15 CYS HA . 34500 1 134 . 1 . 1 15 15 CYS HB2 H 1 2.759 0.005 . . . . . . A 15 CYS HB2 . 34500 1 135 . 1 . 1 15 15 CYS HB3 H 1 3.389 0.005 . . . . . . A 15 CYS HB3 . 34500 1 136 . 1 . 1 15 15 CYS C C 13 173.330 0.016 . . . . . . A 15 CYS C . 34500 1 137 . 1 . 1 15 15 CYS CA C 13 59.484 0.054 . . . . . . A 15 CYS CA . 34500 1 138 . 1 . 1 15 15 CYS CB C 13 30.746 0.048 . . . . . . A 15 CYS CB . 34500 1 139 . 1 . 1 15 15 CYS N N 15 124.705 0.013 . . . . . . A 15 CYS N . 34500 1 140 . 1 . 1 16 16 VAL H H 1 9.106 0.002 . . . . . . A 16 VAL H . 34500 1 141 . 1 . 1 16 16 VAL HA H 1 4.216 0.007 . . . . . . A 16 VAL HA . 34500 1 142 . 1 . 1 16 16 VAL HB H 1 2.624 0.011 . . . . . . A 16 VAL HB . 34500 1 143 . 1 . 1 16 16 VAL HG11 H 1 1.199 0.004 . . . . . . A 16 VAL HG11 . 34500 1 144 . 1 . 1 16 16 VAL HG12 H 1 1.199 0.004 . . . . . . A 16 VAL HG12 . 34500 1 145 . 1 . 1 16 16 VAL HG13 H 1 1.199 0.004 . . . . . . A 16 VAL HG13 . 34500 1 146 . 1 . 1 16 16 VAL HG21 H 1 1.239 0.003 . . . . . . A 16 VAL HG21 . 34500 1 147 . 1 . 1 16 16 VAL HG22 H 1 1.239 0.003 . . . . . . A 16 VAL HG22 . 34500 1 148 . 1 . 1 16 16 VAL HG23 H 1 1.239 0.003 . . . . . . A 16 VAL HG23 . 34500 1 149 . 1 . 1 16 16 VAL C C 13 176.309 0.002 . . . . . . A 16 VAL C . 34500 1 150 . 1 . 1 16 16 VAL CA C 13 64.257 0.065 . . . . . . A 16 VAL CA . 34500 1 151 . 1 . 1 16 16 VAL CB C 13 31.724 0.064 . . . . . . A 16 VAL CB . 34500 1 152 . 1 . 1 16 16 VAL CG1 C 13 20.592 0.025 . . . . . . A 16 VAL CG1 . 34500 1 153 . 1 . 1 16 16 VAL CG2 C 13 21.642 0.013 . . . . . . A 16 VAL CG2 . 34500 1 154 . 1 . 1 16 16 VAL N N 15 129.022 0.021 . . . . . . A 16 VAL N . 34500 1 155 . 1 . 1 17 17 SER H H 1 9.086 0.002 . . . . . . A 17 SER H . 34500 1 156 . 1 . 1 17 17 SER HA H 1 4.892 0.005 . . . . . . A 17 SER HA . 34500 1 157 . 1 . 1 17 17 SER HB2 H 1 4.154 0.007 . . . . . . A 17 SER HB2 . 34500 1 158 . 1 . 1 17 17 SER HB3 H 1 4.317 0.005 . . . . . . A 17 SER HB3 . 34500 1 159 . 1 . 1 17 17 SER C C 13 176.557 0.014 . . . . . . A 17 SER C . 34500 1 160 . 1 . 1 17 17 SER CA C 13 60.512 0.020 . . . . . . A 17 SER CA . 34500 1 161 . 1 . 1 17 17 SER CB C 13 65.131 0.036 . . . . . . A 17 SER CB . 34500 1 162 . 1 . 1 17 17 SER N N 15 119.543 0.017 . . . . . . A 17 SER N . 34500 1 163 . 1 . 1 18 18 CYS H H 1 8.268 0.003 . . . . . . A 18 CYS H . 34500 1 164 . 1 . 1 18 18 CYS HA H 1 5.064 0.003 . . . . . . A 18 CYS HA . 34500 1 165 . 1 . 1 18 18 CYS HB2 H 1 2.511 0.009 . . . . . . A 18 CYS HB2 . 34500 1 166 . 1 . 1 18 18 CYS HB3 H 1 3.191 0.004 . . . . . . A 18 CYS HB3 . 34500 1 167 . 1 . 1 18 18 CYS C C 13 174.883 0.005 . . . . . . A 18 CYS C . 34500 1 168 . 1 . 1 18 18 CYS CA C 13 59.076 0.046 . . . . . . A 18 CYS CA . 34500 1 169 . 1 . 1 18 18 CYS CB C 13 32.632 0.036 . . . . . . A 18 CYS CB . 34500 1 170 . 1 . 1 18 18 CYS N N 15 119.796 0.020 . . . . . . A 18 CYS N . 34500 1 171 . 1 . 1 19 19 GLY H H 1 8.049 0.002 . . . . . . A 19 GLY H . 34500 1 172 . 1 . 1 19 19 GLY HA2 H 1 3.865 0.008 . . . . . . A 19 GLY HA2 . 34500 1 173 . 1 . 1 19 19 GLY HA3 H 1 4.252 0.005 . . . . . . A 19 GLY HA3 . 34500 1 174 . 1 . 1 19 19 GLY C C 13 178.165 0.002 . . . . . . A 19 GLY C . 34500 1 175 . 1 . 1 19 19 GLY CA C 13 46.064 0.022 . . . . . . A 19 GLY CA . 34500 1 176 . 1 . 1 19 19 GLY N N 15 112.999 0.056 . . . . . . A 19 GLY N . 34500 1 177 . 1 . 1 20 20 ILE H H 1 8.340 0.001 . . . . . . A 20 ILE H . 34500 1 178 . 1 . 1 20 20 ILE HA H 1 4.211 0.006 . . . . . . A 20 ILE HA . 34500 1 179 . 1 . 1 20 20 ILE HB H 1 2.112 0.008 . . . . . . A 20 ILE HB . 34500 1 180 . 1 . 1 20 20 ILE HG12 H 1 1.508 0.002 . . . . . . A 20 ILE HG12 . 34500 1 181 . 1 . 1 20 20 ILE HG13 H 1 1.508 0.002 . . . . . . A 20 ILE HG13 . 34500 1 182 . 1 . 1 20 20 ILE HG21 H 1 0.949 0.005 . . . . . . A 20 ILE HG21 . 34500 1 183 . 1 . 1 20 20 ILE HG22 H 1 0.949 0.005 . . . . . . A 20 ILE HG22 . 34500 1 184 . 1 . 1 20 20 ILE HG23 H 1 0.949 0.005 . . . . . . A 20 ILE HG23 . 34500 1 185 . 1 . 1 20 20 ILE HD11 H 1 0.957 0.009 . . . . . . A 20 ILE HD11 . 34500 1 186 . 1 . 1 20 20 ILE HD12 H 1 0.957 0.009 . . . . . . A 20 ILE HD12 . 34500 1 187 . 1 . 1 20 20 ILE HD13 H 1 0.957 0.009 . . . . . . A 20 ILE HD13 . 34500 1 188 . 1 . 1 20 20 ILE C C 13 177.182 0.001 . . . . . . A 20 ILE C . 34500 1 189 . 1 . 1 20 20 ILE CA C 13 62.116 0.041 . . . . . . A 20 ILE CA . 34500 1 190 . 1 . 1 20 20 ILE CB C 13 39.222 0.060 . . . . . . A 20 ILE CB . 34500 1 191 . 1 . 1 20 20 ILE CG1 C 13 28.262 0.061 . . . . . . A 20 ILE CG1 . 34500 1 192 . 1 . 1 20 20 ILE CG2 C 13 18.035 0.019 . . . . . . A 20 ILE CG2 . 34500 1 193 . 1 . 1 20 20 ILE CD1 C 13 14.412 0.025 . . . . . . A 20 ILE CD1 . 34500 1 194 . 1 . 1 20 20 ILE N N 15 122.722 0.009 . . . . . . A 20 ILE N . 34500 1 195 . 1 . 1 21 21 ASN H H 1 8.436 0.003 . . . . . . A 21 ASN H . 34500 1 196 . 1 . 1 21 21 ASN HA H 1 4.825 0.009 . . . . . . A 21 ASN HA . 34500 1 197 . 1 . 1 21 21 ASN HB2 H 1 2.733 0.008 . . . . . . A 21 ASN HB2 . 34500 1 198 . 1 . 1 21 21 ASN HB3 H 1 2.733 0.008 . . . . . . A 21 ASN HB3 . 34500 1 199 . 1 . 1 21 21 ASN C C 13 175.794 0.001 . . . . . . A 21 ASN C . 34500 1 200 . 1 . 1 21 21 ASN CA C 13 54.029 0.045 . . . . . . A 21 ASN CA . 34500 1 201 . 1 . 1 21 21 ASN CB C 13 38.426 0.049 . . . . . . A 21 ASN CB . 34500 1 202 . 1 . 1 21 21 ASN N N 15 122.688 0.026 . . . . . . A 21 ASN N . 34500 1 203 . 1 . 1 22 22 ILE H H 1 8.444 0.002 . . . . . . A 22 ILE H . 34500 1 204 . 1 . 1 22 22 ILE HA H 1 4.297 0.009 . . . . . . A 22 ILE HA . 34500 1 205 . 1 . 1 22 22 ILE HB H 1 1.891 0.009 . . . . . . A 22 ILE HB . 34500 1 206 . 1 . 1 22 22 ILE HG12 H 1 0.873 0.004 . . . . . . A 22 ILE HG12 . 34500 1 207 . 1 . 1 22 22 ILE HG13 H 1 1.283 0.006 . . . . . . A 22 ILE HG13 . 34500 1 208 . 1 . 1 22 22 ILE HG21 H 1 0.814 0.006 . . . . . . A 22 ILE HG21 . 34500 1 209 . 1 . 1 22 22 ILE HG22 H 1 0.814 0.006 . . . . . . A 22 ILE HG22 . 34500 1 210 . 1 . 1 22 22 ILE HG23 H 1 0.814 0.006 . . . . . . A 22 ILE HG23 . 34500 1 211 . 1 . 1 22 22 ILE HD11 H 1 0.593 0.009 . . . . . . A 22 ILE HD11 . 34500 1 212 . 1 . 1 22 22 ILE HD12 H 1 0.593 0.009 . . . . . . A 22 ILE HD12 . 34500 1 213 . 1 . 1 22 22 ILE HD13 H 1 0.593 0.009 . . . . . . A 22 ILE HD13 . 34500 1 214 . 1 . 1 22 22 ILE C C 13 175.981 0.004 . . . . . . A 22 ILE C . 34500 1 215 . 1 . 1 22 22 ILE CA C 13 60.494 0.062 . . . . . . A 22 ILE CA . 34500 1 216 . 1 . 1 22 22 ILE CB C 13 38.507 0.067 . . . . . . A 22 ILE CB . 34500 1 217 . 1 . 1 22 22 ILE CG1 C 13 26.903 0.032 . . . . . . A 22 ILE CG1 . 34500 1 218 . 1 . 1 22 22 ILE CG2 C 13 18.750 0.034 . . . . . . A 22 ILE CG2 . 34500 1 219 . 1 . 1 22 22 ILE CD1 C 13 13.788 0.036 . . . . . . A 22 ILE CD1 . 34500 1 220 . 1 . 1 22 22 ILE N N 15 122.060 0.033 . . . . . . A 22 ILE N . 34500 1 221 . 1 . 1 23 23 ALA H H 1 8.465 0.002 . . . . . . A 23 ALA H . 34500 1 222 . 1 . 1 23 23 ALA HA H 1 4.275 0.007 . . . . . . A 23 ALA HA . 34500 1 223 . 1 . 1 23 23 ALA HB1 H 1 1.393 0.005 . . . . . . A 23 ALA HB1 . 34500 1 224 . 1 . 1 23 23 ALA HB2 H 1 1.393 0.005 . . . . . . A 23 ALA HB2 . 34500 1 225 . 1 . 1 23 23 ALA HB3 H 1 1.393 0.005 . . . . . . A 23 ALA HB3 . 34500 1 226 . 1 . 1 23 23 ALA C C 13 173.261 0.014 . . . . . . A 23 ALA C . 34500 1 227 . 1 . 1 23 23 ALA CA C 13 53.094 0.072 . . . . . . A 23 ALA CA . 34500 1 228 . 1 . 1 23 23 ALA CB C 13 18.820 0.052 . . . . . . A 23 ALA CB . 34500 1 229 . 1 . 1 23 23 ALA N N 15 128.183 0.030 . . . . . . A 23 ALA N . 34500 1 230 . 1 . 1 24 24 GLY H H 1 8.749 0.005 . . . . . . A 24 GLY H . 34500 1 231 . 1 . 1 24 24 GLY HA2 H 1 3.844 0.008 . . . . . . A 24 GLY HA2 . 34500 1 232 . 1 . 1 24 24 GLY HA3 H 1 4.002 0.007 . . . . . . A 24 GLY HA3 . 34500 1 233 . 1 . 1 24 24 GLY C C 13 177.344 0.013 . . . . . . A 24 GLY C . 34500 1 234 . 1 . 1 24 24 GLY CA C 13 45.646 0.039 . . . . . . A 24 GLY CA . 34500 1 235 . 1 . 1 24 24 GLY N N 15 109.906 0.013 . . . . . . A 24 GLY N . 34500 1 236 . 1 . 1 25 25 MET H H 1 8.204 0.003 . . . . . . A 25 MET H . 34500 1 237 . 1 . 1 25 25 MET HA H 1 4.560 0.004 . . . . . . A 25 MET HA . 34500 1 238 . 1 . 1 25 25 MET HB2 H 1 2.021 0.006 . . . . . . A 25 MET HB2 . 34500 1 239 . 1 . 1 25 25 MET HB3 H 1 2.140 0.014 . . . . . . A 25 MET HB3 . 34500 1 240 . 1 . 1 25 25 MET HG2 H 1 2.500 0.015 . . . . . . A 25 MET HG2 . 34500 1 241 . 1 . 1 25 25 MET HG3 H 1 2.564 0.011 . . . . . . A 25 MET HG3 . 34500 1 242 . 1 . 1 25 25 MET C C 13 175.597 0.007 . . . . . . A 25 MET C . 34500 1 243 . 1 . 1 25 25 MET CA C 13 55.213 0.025 . . . . . . A 25 MET CA . 34500 1 244 . 1 . 1 25 25 MET CB C 13 32.707 0.037 . . . . . . A 25 MET CB . 34500 1 245 . 1 . 1 25 25 MET CG C 13 32.038 0.030 . . . . . . A 25 MET CG . 34500 1 246 . 1 . 1 25 25 MET N N 15 119.270 0.024 . . . . . . A 25 MET N . 34500 1 247 . 1 . 1 26 26 SER H H 1 8.558 0.004 . . . . . . A 26 SER H . 34500 1 248 . 1 . 1 26 26 SER HA H 1 4.415 0.008 . . . . . . A 26 SER HA . 34500 1 249 . 1 . 1 26 26 SER HB2 H 1 3.893 0.006 . . . . . . A 26 SER HB2 . 34500 1 250 . 1 . 1 26 26 SER HB3 H 1 3.893 0.006 . . . . . . A 26 SER HB3 . 34500 1 251 . 1 . 1 26 26 SER C C 13 177.547 0.000 . . . . . . A 26 SER C . 34500 1 252 . 1 . 1 26 26 SER CA C 13 58.552 0.052 . . . . . . A 26 SER CA . 34500 1 253 . 1 . 1 26 26 SER CB C 13 63.289 0.113 . . . . . . A 26 SER CB . 34500 1 254 . 1 . 1 26 26 SER N N 15 117.178 0.028 . . . . . . A 26 SER N . 34500 1 255 . 1 . 1 27 27 ALA H H 1 8.368 0.002 . . . . . . A 27 ALA H . 34500 1 256 . 1 . 1 27 27 ALA HA H 1 4.387 0.005 . . . . . . A 27 ALA HA . 34500 1 257 . 1 . 1 27 27 ALA HB1 H 1 1.317 0.005 . . . . . . A 27 ALA HB1 . 34500 1 258 . 1 . 1 27 27 ALA HB2 H 1 1.317 0.005 . . . . . . A 27 ALA HB2 . 34500 1 259 . 1 . 1 27 27 ALA HB3 H 1 1.317 0.005 . . . . . . A 27 ALA HB3 . 34500 1 260 . 1 . 1 27 27 ALA C C 13 175.352 0.010 . . . . . . A 27 ALA C . 34500 1 261 . 1 . 1 27 27 ALA CA C 13 52.214 0.040 . . . . . . A 27 ALA CA . 34500 1 262 . 1 . 1 27 27 ALA CB C 13 19.657 0.062 . . . . . . A 27 ALA CB . 34500 1 263 . 1 . 1 27 27 ALA N N 15 125.699 0.022 . . . . . . A 27 ALA N . 34500 1 264 . 1 . 1 28 28 ALA H H 1 8.326 0.003 . . . . . . A 28 ALA H . 34500 1 265 . 1 . 1 28 28 ALA HA H 1 4.541 0.008 . . . . . . A 28 ALA HA . 34500 1 266 . 1 . 1 28 28 ALA HB1 H 1 1.394 0.007 . . . . . . A 28 ALA HB1 . 34500 1 267 . 1 . 1 28 28 ALA HB2 H 1 1.394 0.007 . . . . . . A 28 ALA HB2 . 34500 1 268 . 1 . 1 28 28 ALA HB3 H 1 1.394 0.007 . . . . . . A 28 ALA HB3 . 34500 1 269 . 1 . 1 28 28 ALA C C 13 174.575 0.006 . . . . . . A 28 ALA C . 34500 1 270 . 1 . 1 28 28 ALA CA C 13 51.937 0.042 . . . . . . A 28 ALA CA . 34500 1 271 . 1 . 1 28 28 ALA CB C 13 19.880 0.093 . . . . . . A 28 ALA CB . 34500 1 272 . 1 . 1 28 28 ALA N N 15 122.695 0.021 . . . . . . A 28 ALA N . 34500 1 273 . 1 . 1 29 29 THR H H 1 8.201 0.002 . . . . . . A 29 THR H . 34500 1 274 . 1 . 1 29 29 THR HA H 1 4.912 0.008 . . . . . . A 29 THR HA . 34500 1 275 . 1 . 1 29 29 THR HB H 1 3.902 0.006 . . . . . . A 29 THR HB . 34500 1 276 . 1 . 1 29 29 THR HG21 H 1 1.043 0.006 . . . . . . A 29 THR HG21 . 34500 1 277 . 1 . 1 29 29 THR HG22 H 1 1.043 0.006 . . . . . . A 29 THR HG22 . 34500 1 278 . 1 . 1 29 29 THR HG23 H 1 1.043 0.006 . . . . . . A 29 THR HG23 . 34500 1 279 . 1 . 1 29 29 THR C C 13 178.204 0.004 . . . . . . A 29 THR C . 34500 1 280 . 1 . 1 29 29 THR CA C 13 61.754 0.028 . . . . . . A 29 THR CA . 34500 1 281 . 1 . 1 29 29 THR CB C 13 70.548 0.022 . . . . . . A 29 THR CB . 34500 1 282 . 1 . 1 29 29 THR CG2 C 13 21.701 0.027 . . . . . . A 29 THR CG2 . 34500 1 283 . 1 . 1 29 29 THR N N 15 115.936 0.012 . . . . . . A 29 THR N . 34500 1 284 . 1 . 1 30 30 PHE H H 1 8.998 0.002 . . . . . . A 30 PHE H . 34500 1 285 . 1 . 1 30 30 PHE HA H 1 4.814 0.007 . . . . . . A 30 PHE HA . 34500 1 286 . 1 . 1 30 30 PHE HB2 H 1 3.005 0.020 . . . . . . A 30 PHE HB2 . 34500 1 287 . 1 . 1 30 30 PHE HB3 H 1 3.075 0.017 . . . . . . A 30 PHE HB3 . 34500 1 288 . 1 . 1 30 30 PHE HD1 H 1 7.023 0.000 . . . . . . A 30 PHE HD1 . 34500 1 289 . 1 . 1 30 30 PHE HD2 H 1 7.023 0.000 . . . . . . A 30 PHE HD2 . 34500 1 290 . 1 . 1 30 30 PHE HE1 H 1 6.894 0.000 . . . . . . A 30 PHE HE1 . 34500 1 291 . 1 . 1 30 30 PHE HE2 H 1 6.894 0.000 . . . . . . A 30 PHE HE2 . 34500 1 292 . 1 . 1 30 30 PHE HZ H 1 6.329 0.000 . . . . . . A 30 PHE HZ . 34500 1 293 . 1 . 1 30 30 PHE C C 13 179.675 0.014 . . . . . . A 30 PHE C . 34500 1 294 . 1 . 1 30 30 PHE CA C 13 55.966 0.013 . . . . . . A 30 PHE CA . 34500 1 295 . 1 . 1 30 30 PHE CB C 13 40.554 0.046 . . . . . . A 30 PHE CB . 34500 1 296 . 1 . 1 30 30 PHE CD1 C 13 132.527 0.000 . . . . . . A 30 PHE CD1 . 34500 1 297 . 1 . 1 30 30 PHE CE2 C 13 130.651 0.000 . . . . . . A 30 PHE CE2 . 34500 1 298 . 1 . 1 30 30 PHE CZ C 13 129.069 0.000 . . . . . . A 30 PHE CZ . 34500 1 299 . 1 . 1 30 30 PHE N N 15 124.843 0.021 . . . . . . A 30 PHE N . 34500 1 300 . 1 . 1 31 31 LYS H H 1 8.241 0.003 . . . . . . A 31 LYS H . 34500 1 301 . 1 . 1 31 31 LYS HA H 1 4.506 0.009 . . . . . . A 31 LYS HA . 34500 1 302 . 1 . 1 31 31 LYS HB2 H 1 1.352 0.013 . . . . . . A 31 LYS HB2 . 34500 1 303 . 1 . 1 31 31 LYS HB3 H 1 1.460 0.033 . . . . . . A 31 LYS HB3 . 34500 1 304 . 1 . 1 31 31 LYS HG2 H 1 1.187 0.005 . . . . . . A 31 LYS HG2 . 34500 1 305 . 1 . 1 31 31 LYS HG3 H 1 1.355 0.004 . . . . . . A 31 LYS HG3 . 34500 1 306 . 1 . 1 31 31 LYS HD2 H 1 1.547 0.000 . . . . . . A 31 LYS HD2 . 34500 1 307 . 1 . 1 31 31 LYS HD3 H 1 1.547 0.000 . . . . . . A 31 LYS HD3 . 34500 1 308 . 1 . 1 31 31 LYS HE2 H 1 2.965 0.017 . . . . . . A 31 LYS HE2 . 34500 1 309 . 1 . 1 31 31 LYS HE3 H 1 2.965 0.017 . . . . . . A 31 LYS HE3 . 34500 1 310 . 1 . 1 31 31 LYS C C 13 176.509 0.016 . . . . . . A 31 LYS C . 34500 1 311 . 1 . 1 31 31 LYS CA C 13 54.035 0.018 . . . . . . A 31 LYS CA . 34500 1 312 . 1 . 1 31 31 LYS CB C 13 33.781 0.046 . . . . . . A 31 LYS CB . 34500 1 313 . 1 . 1 31 31 LYS CG C 13 25.029 0.018 . . . . . . A 31 LYS CG . 34500 1 314 . 1 . 1 31 31 LYS CD C 13 28.957 0.000 . . . . . . A 31 LYS CD . 34500 1 315 . 1 . 1 31 31 LYS CE C 13 41.844 0.104 . . . . . . A 31 LYS CE . 34500 1 316 . 1 . 1 31 31 LYS N N 15 120.224 0.019 . . . . . . A 31 LYS N . 34500 1 317 . 1 . 1 32 32 CYS H H 1 9.136 0.002 . . . . . . A 32 CYS H . 34500 1 318 . 1 . 1 32 32 CYS HA H 1 4.333 0.010 . . . . . . A 32 CYS HA . 34500 1 319 . 1 . 1 32 32 CYS HB2 H 1 3.112 0.005 . . . . . . A 32 CYS HB2 . 34500 1 320 . 1 . 1 32 32 CYS HB3 H 1 3.112 0.005 . . . . . . A 32 CYS HB3 . 34500 1 321 . 1 . 1 32 32 CYS C C 13 174.978 0.000 . . . . . . A 32 CYS C . 34500 1 322 . 1 . 1 32 32 CYS CA C 13 57.443 0.074 . . . . . . A 32 CYS CA . 34500 1 323 . 1 . 1 32 32 CYS CB C 13 31.679 0.060 . . . . . . A 32 CYS CB . 34500 1 324 . 1 . 1 32 32 CYS N N 15 127.311 0.046 . . . . . . A 32 CYS N . 34500 1 325 . 1 . 1 33 33 PRO HA H 1 4.131 0.006 . . . . . . A 33 PRO HA . 34500 1 326 . 1 . 1 33 33 PRO HB2 H 1 1.394 0.005 . . . . . . A 33 PRO HB2 . 34500 1 327 . 1 . 1 33 33 PRO HB3 H 1 2.202 0.006 . . . . . . A 33 PRO HB3 . 34500 1 328 . 1 . 1 33 33 PRO HG2 H 1 1.745 0.012 . . . . . . A 33 PRO HG2 . 34500 1 329 . 1 . 1 33 33 PRO HG3 H 1 1.926 0.007 . . . . . . A 33 PRO HG3 . 34500 1 330 . 1 . 1 33 33 PRO HD2 H 1 3.791 0.003 . . . . . . A 33 PRO HD2 . 34500 1 331 . 1 . 1 33 33 PRO HD3 H 1 4.087 0.005 . . . . . . A 33 PRO HD3 . 34500 1 332 . 1 . 1 33 33 PRO C C 13 175.884 0.003 . . . . . . A 33 PRO C . 34500 1 333 . 1 . 1 33 33 PRO CA C 13 64.356 0.056 . . . . . . A 33 PRO CA . 34500 1 334 . 1 . 1 33 33 PRO CB C 13 32.559 0.070 . . . . . . A 33 PRO CB . 34500 1 335 . 1 . 1 33 33 PRO CG C 13 27.363 0.014 . . . . . . A 33 PRO CG . 34500 1 336 . 1 . 1 33 33 PRO CD C 13 52.235 0.019 . . . . . . A 33 PRO CD . 34500 1 337 . 1 . 1 34 34 ASP H H 1 8.632 0.003 . . . . . . A 34 ASP H . 34500 1 338 . 1 . 1 34 34 ASP HA H 1 4.698 0.004 . . . . . . A 34 ASP HA . 34500 1 339 . 1 . 1 34 34 ASP HB2 H 1 2.143 0.004 . . . . . . A 34 ASP HB2 . 34500 1 340 . 1 . 1 34 34 ASP HB3 H 1 2.917 0.006 . . . . . . A 34 ASP HB3 . 34500 1 341 . 1 . 1 34 34 ASP C C 13 174.221 0.013 . . . . . . A 34 ASP C . 34500 1 342 . 1 . 1 34 34 ASP CA C 13 55.309 0.027 . . . . . . A 34 ASP CA . 34500 1 343 . 1 . 1 34 34 ASP CB C 13 42.880 0.065 . . . . . . A 34 ASP CB . 34500 1 344 . 1 . 1 34 34 ASP N N 15 121.286 0.024 . . . . . . A 34 ASP N . 34500 1 345 . 1 . 1 35 35 CYS H H 1 8.735 0.003 . . . . . . A 35 CYS H . 34500 1 346 . 1 . 1 35 35 CYS HA H 1 4.923 0.003 . . . . . . A 35 CYS HA . 34500 1 347 . 1 . 1 35 35 CYS HB2 H 1 2.735 0.005 . . . . . . A 35 CYS HB2 . 34500 1 348 . 1 . 1 35 35 CYS HB3 H 1 3.225 0.007 . . . . . . A 35 CYS HB3 . 34500 1 349 . 1 . 1 35 35 CYS C C 13 174.183 0.005 . . . . . . A 35 CYS C . 34500 1 350 . 1 . 1 35 35 CYS CA C 13 59.236 0.031 . . . . . . A 35 CYS CA . 34500 1 351 . 1 . 1 35 35 CYS CB C 13 32.519 0.040 . . . . . . A 35 CYS CB . 34500 1 352 . 1 . 1 35 35 CYS N N 15 119.202 0.016 . . . . . . A 35 CYS N . 34500 1 353 . 1 . 1 36 36 GLY H H 1 8.039 0.002 . . . . . . A 36 GLY H . 34500 1 354 . 1 . 1 36 36 GLY HA2 H 1 3.749 0.008 . . . . . . A 36 GLY HA2 . 34500 1 355 . 1 . 1 36 36 GLY HA3 H 1 4.191 0.014 . . . . . . A 36 GLY HA3 . 34500 1 356 . 1 . 1 36 36 GLY C C 13 178.533 0.010 . . . . . . A 36 GLY C . 34500 1 357 . 1 . 1 36 36 GLY CA C 13 46.097 0.029 . . . . . . A 36 GLY CA . 34500 1 358 . 1 . 1 36 36 GLY N N 15 112.816 0.033 . . . . . . A 36 GLY N . 34500 1 359 . 1 . 1 37 37 GLN H H 1 8.683 0.007 . . . . . . A 37 GLN H . 34500 1 360 . 1 . 1 37 37 GLN HA H 1 4.188 0.004 . . . . . . A 37 GLN HA . 34500 1 361 . 1 . 1 37 37 GLN HB2 H 1 2.021 0.001 . . . . . . A 37 GLN HB2 . 34500 1 362 . 1 . 1 37 37 GLN HB3 H 1 2.151 0.012 . . . . . . A 37 GLN HB3 . 34500 1 363 . 1 . 1 37 37 GLN HG2 H 1 2.411 0.013 . . . . . . A 37 GLN HG2 . 34500 1 364 . 1 . 1 37 37 GLN HG3 H 1 2.480 0.011 . . . . . . A 37 GLN HG3 . 34500 1 365 . 1 . 1 37 37 GLN C C 13 176.544 0.009 . . . . . . A 37 GLN C . 34500 1 366 . 1 . 1 37 37 GLN CA C 13 55.990 0.055 . . . . . . A 37 GLN CA . 34500 1 367 . 1 . 1 37 37 GLN CB C 13 29.927 0.053 . . . . . . A 37 GLN CB . 34500 1 368 . 1 . 1 37 37 GLN CG C 13 34.088 0.084 . . . . . . A 37 GLN CG . 34500 1 369 . 1 . 1 37 37 GLN N N 15 123.235 0.038 . . . . . . A 37 GLN N . 34500 1 370 . 1 . 1 38 38 GLU H H 1 8.648 0.002 . . . . . . A 38 GLU H . 34500 1 371 . 1 . 1 38 38 GLU HA H 1 4.313 0.005 . . . . . . A 38 GLU HA . 34500 1 372 . 1 . 1 38 38 GLU HB2 H 1 1.794 0.017 . . . . . . A 38 GLU HB2 . 34500 1 373 . 1 . 1 38 38 GLU HB3 H 1 1.864 0.011 . . . . . . A 38 GLU HB3 . 34500 1 374 . 1 . 1 38 38 GLU HG2 H 1 1.983 0.005 . . . . . . A 38 GLU HG2 . 34500 1 375 . 1 . 1 38 38 GLU HG3 H 1 2.234 0.006 . . . . . . A 38 GLU HG3 . 34500 1 376 . 1 . 1 38 38 GLU C C 13 176.020 0.004 . . . . . . A 38 GLU C . 34500 1 377 . 1 . 1 38 38 GLU CA C 13 57.309 0.075 . . . . . . A 38 GLU CA . 34500 1 378 . 1 . 1 38 38 GLU CB C 13 30.164 0.069 . . . . . . A 38 GLU CB . 34500 1 379 . 1 . 1 38 38 GLU CG C 13 37.299 0.023 . . . . . . A 38 GLU CG . 34500 1 380 . 1 . 1 38 38 GLU N N 15 123.274 0.022 . . . . . . A 38 GLU N . 34500 1 381 . 1 . 1 39 39 ILE H H 1 8.978 0.002 . . . . . . A 39 ILE H . 34500 1 382 . 1 . 1 39 39 ILE HA H 1 4.171 0.009 . . . . . . A 39 ILE HA . 34500 1 383 . 1 . 1 39 39 ILE HB H 1 1.039 0.011 . . . . . . A 39 ILE HB . 34500 1 384 . 1 . 1 39 39 ILE HG12 H 1 0.873 0.004 . . . . . . A 39 ILE HG12 . 34500 1 385 . 1 . 1 39 39 ILE HG13 H 1 1.285 0.005 . . . . . . A 39 ILE HG13 . 34500 1 386 . 1 . 1 39 39 ILE HG21 H 1 0.685 0.009 . . . . . . A 39 ILE HG21 . 34500 1 387 . 1 . 1 39 39 ILE HG22 H 1 0.685 0.009 . . . . . . A 39 ILE HG22 . 34500 1 388 . 1 . 1 39 39 ILE HG23 H 1 0.685 0.009 . . . . . . A 39 ILE HG23 . 34500 1 389 . 1 . 1 39 39 ILE HD11 H 1 0.907 0.002 . . . . . . A 39 ILE HD11 . 34500 1 390 . 1 . 1 39 39 ILE HD12 H 1 0.907 0.002 . . . . . . A 39 ILE HD12 . 34500 1 391 . 1 . 1 39 39 ILE HD13 H 1 0.907 0.002 . . . . . . A 39 ILE HD13 . 34500 1 392 . 1 . 1 39 39 ILE C C 13 177.498 0.007 . . . . . . A 39 ILE C . 34500 1 393 . 1 . 1 39 39 ILE CA C 13 60.277 0.016 . . . . . . A 39 ILE CA . 34500 1 394 . 1 . 1 39 39 ILE CB C 13 40.558 0.109 . . . . . . A 39 ILE CB . 34500 1 395 . 1 . 1 39 39 ILE CG1 C 13 26.903 0.032 . . . . . . A 39 ILE CG1 . 34500 1 396 . 1 . 1 39 39 ILE CG2 C 13 18.729 0.033 . . . . . . A 39 ILE CG2 . 34500 1 397 . 1 . 1 39 39 ILE CD1 C 13 13.848 0.044 . . . . . . A 39 ILE CD1 . 34500 1 398 . 1 . 1 39 39 ILE N N 15 126.393 0.010 . . . . . . A 39 ILE N . 34500 1 399 . 1 . 1 40 40 SER H H 1 8.588 0.002 . . . . . . A 40 SER H . 34500 1 400 . 1 . 1 40 40 SER HA H 1 5.105 0.008 . . . . . . A 40 SER HA . 34500 1 401 . 1 . 1 40 40 SER HB2 H 1 3.490 0.007 . . . . . . A 40 SER HB2 . 34500 1 402 . 1 . 1 40 40 SER HB3 H 1 3.646 0.008 . . . . . . A 40 SER HB3 . 34500 1 403 . 1 . 1 40 40 SER C C 13 179.004 0.006 . . . . . . A 40 SER C . 34500 1 404 . 1 . 1 40 40 SER CA C 13 57.735 0.044 . . . . . . A 40 SER CA . 34500 1 405 . 1 . 1 40 40 SER CB C 13 64.842 0.107 . . . . . . A 40 SER CB . 34500 1 406 . 1 . 1 40 40 SER N N 15 120.166 0.032 . . . . . . A 40 SER N . 34500 1 407 . 1 . 1 41 41 ARG H H 1 8.572 0.002 . . . . . . A 41 ARG H . 34500 1 408 . 1 . 1 41 41 ARG HA H 1 5.751 0.007 . . . . . . A 41 ARG HA . 34500 1 409 . 1 . 1 41 41 ARG HB2 H 1 1.500 0.018 . . . . . . A 41 ARG HB2 . 34500 1 410 . 1 . 1 41 41 ARG HB3 H 1 1.771 0.004 . . . . . . A 41 ARG HB3 . 34500 1 411 . 1 . 1 41 41 ARG HG2 H 1 1.578 0.004 . . . . . . A 41 ARG HG2 . 34500 1 412 . 1 . 1 41 41 ARG HG3 H 1 1.578 0.004 . . . . . . A 41 ARG HG3 . 34500 1 413 . 1 . 1 41 41 ARG C C 13 176.431 0.011 . . . . . . A 41 ARG C . 34500 1 414 . 1 . 1 41 41 ARG CA C 13 54.419 0.077 . . . . . . A 41 ARG CA . 34500 1 415 . 1 . 1 41 41 ARG CB C 13 34.853 0.051 . . . . . . A 41 ARG CB . 34500 1 416 . 1 . 1 41 41 ARG CG C 13 28.605 0.027 . . . . . . A 41 ARG CG . 34500 1 417 . 1 . 1 41 41 ARG CD C 13 43.958 0.000 . . . . . . A 41 ARG CD . 34500 1 418 . 1 . 1 41 41 ARG N N 15 123.233 0.019 . . . . . . A 41 ARG N . 34500 1 419 . 1 . 1 42 42 CYS H H 1 10.002 0.003 . . . . . . A 42 CYS H . 34500 1 420 . 1 . 1 42 42 CYS HA H 1 4.702 0.008 . . . . . . A 42 CYS HA . 34500 1 421 . 1 . 1 42 42 CYS HB2 H 1 2.721 0.009 . . . . . . A 42 CYS HB2 . 34500 1 422 . 1 . 1 42 42 CYS HB3 H 1 3.528 0.006 . . . . . . A 42 CYS HB3 . 34500 1 423 . 1 . 1 42 42 CYS C C 13 177.146 0.003 . . . . . . A 42 CYS C . 34500 1 424 . 1 . 1 42 42 CYS CA C 13 58.247 0.053 . . . . . . A 42 CYS CA . 34500 1 425 . 1 . 1 42 42 CYS CB C 13 31.534 0.048 . . . . . . A 42 CYS CB . 34500 1 426 . 1 . 1 42 42 CYS N N 15 127.371 0.024 . . . . . . A 42 CYS N . 34500 1 427 . 1 . 1 43 43 SER H H 1 8.713 0.002 . . . . . . A 43 SER H . 34500 1 428 . 1 . 1 43 43 SER HA H 1 4.021 0.014 . . . . . . A 43 SER HA . 34500 1 429 . 1 . 1 43 43 SER HB2 H 1 3.962 0.006 . . . . . . A 43 SER HB2 . 34500 1 430 . 1 . 1 43 43 SER HB3 H 1 3.962 0.006 . . . . . . A 43 SER HB3 . 34500 1 431 . 1 . 1 43 43 SER C C 13 175.538 0.030 . . . . . . A 43 SER C . 34500 1 432 . 1 . 1 43 43 SER CA C 13 61.748 0.049 . . . . . . A 43 SER CA . 34500 1 433 . 1 . 1 43 43 SER CB C 13 62.603 0.026 . . . . . . A 43 SER CB . 34500 1 434 . 1 . 1 43 43 SER N N 15 114.806 0.024 . . . . . . A 43 SER N . 34500 1 435 . 1 . 1 44 44 LYS H H 1 8.092 0.002 . . . . . . A 44 LYS H . 34500 1 436 . 1 . 1 44 44 LYS HA H 1 4.078 0.007 . . . . . . A 44 LYS HA . 34500 1 437 . 1 . 1 44 44 LYS HB2 H 1 1.958 0.012 . . . . . . A 44 LYS HB2 . 34500 1 438 . 1 . 1 44 44 LYS HB3 H 1 2.039 0.007 . . . . . . A 44 LYS HB3 . 34500 1 439 . 1 . 1 44 44 LYS HG2 H 1 1.352 0.006 . . . . . . A 44 LYS HG2 . 34500 1 440 . 1 . 1 44 44 LYS HG3 H 1 1.490 0.010 . . . . . . A 44 LYS HG3 . 34500 1 441 . 1 . 1 44 44 LYS HD2 H 1 1.695 0.005 . . . . . . A 44 LYS HD2 . 34500 1 442 . 1 . 1 44 44 LYS HD3 H 1 1.695 0.005 . . . . . . A 44 LYS HD3 . 34500 1 443 . 1 . 1 44 44 LYS HE2 H 1 2.974 0.006 . . . . . . A 44 LYS HE2 . 34500 1 444 . 1 . 1 44 44 LYS HE3 H 1 2.974 0.006 . . . . . . A 44 LYS HE3 . 34500 1 445 . 1 . 1 44 44 LYS C C 13 172.822 0.008 . . . . . . A 44 LYS C . 34500 1 446 . 1 . 1 44 44 LYS CA C 13 60.116 0.057 . . . . . . A 44 LYS CA . 34500 1 447 . 1 . 1 44 44 LYS CB C 13 32.460 0.024 . . . . . . A 44 LYS CB . 34500 1 448 . 1 . 1 44 44 LYS CG C 13 25.239 0.027 . . . . . . A 44 LYS CG . 34500 1 449 . 1 . 1 44 44 LYS CD C 13 29.121 0.069 . . . . . . A 44 LYS CD . 34500 1 450 . 1 . 1 44 44 LYS CE C 13 41.844 0.104 . . . . . . A 44 LYS CE . 34500 1 451 . 1 . 1 44 44 LYS N N 15 124.719 0.027 . . . . . . A 44 LYS N . 34500 1 452 . 1 . 1 45 45 CYS H H 1 8.999 0.002 . . . . . . A 45 CYS H . 34500 1 453 . 1 . 1 45 45 CYS HA H 1 3.962 0.005 . . . . . . A 45 CYS HA . 34500 1 454 . 1 . 1 45 45 CYS HB2 H 1 2.921 0.011 . . . . . . A 45 CYS HB2 . 34500 1 455 . 1 . 1 45 45 CYS HB3 H 1 2.970 0.014 . . . . . . A 45 CYS HB3 . 34500 1 456 . 1 . 1 45 45 CYS C C 13 173.223 0.011 . . . . . . A 45 CYS C . 34500 1 457 . 1 . 1 45 45 CYS CA C 13 65.315 0.051 . . . . . . A 45 CYS CA . 34500 1 458 . 1 . 1 45 45 CYS CB C 13 28.139 0.055 . . . . . . A 45 CYS CB . 34500 1 459 . 1 . 1 45 45 CYS N N 15 123.734 0.013 . . . . . . A 45 CYS N . 34500 1 460 . 1 . 1 46 46 ARG H H 1 8.284 0.002 . . . . . . A 46 ARG H . 34500 1 461 . 1 . 1 46 46 ARG HA H 1 3.948 0.003 . . . . . . A 46 ARG HA . 34500 1 462 . 1 . 1 46 46 ARG HB2 H 1 1.800 0.013 . . . . . . A 46 ARG HB2 . 34500 1 463 . 1 . 1 46 46 ARG HB3 H 1 1.882 0.012 . . . . . . A 46 ARG HB3 . 34500 1 464 . 1 . 1 46 46 ARG HG2 H 1 1.431 0.003 . . . . . . A 46 ARG HG2 . 34500 1 465 . 1 . 1 46 46 ARG HG3 H 1 1.720 0.011 . . . . . . A 46 ARG HG3 . 34500 1 466 . 1 . 1 46 46 ARG HD2 H 1 3.175 0.009 . . . . . . A 46 ARG HD2 . 34500 1 467 . 1 . 1 46 46 ARG HD3 H 1 3.175 0.009 . . . . . . A 46 ARG HD3 . 34500 1 468 . 1 . 1 46 46 ARG C C 13 173.049 0.005 . . . . . . A 46 ARG C . 34500 1 469 . 1 . 1 46 46 ARG CA C 13 59.092 0.014 . . . . . . A 46 ARG CA . 34500 1 470 . 1 . 1 46 46 ARG CB C 13 30.138 0.073 . . . . . . A 46 ARG CB . 34500 1 471 . 1 . 1 46 46 ARG CG C 13 27.719 0.068 . . . . . . A 46 ARG CG . 34500 1 472 . 1 . 1 46 46 ARG CD C 13 43.514 0.000 . . . . . . A 46 ARG CD . 34500 1 473 . 1 . 1 46 46 ARG N N 15 117.871 0.020 . . . . . . A 46 ARG N . 34500 1 474 . 1 . 1 47 47 LYS H H 1 7.970 0.004 . . . . . . A 47 LYS H . 34500 1 475 . 1 . 1 47 47 LYS HA H 1 4.062 0.004 . . . . . . A 47 LYS HA . 34500 1 476 . 1 . 1 47 47 LYS HB2 H 1 1.959 0.010 . . . . . . A 47 LYS HB2 . 34500 1 477 . 1 . 1 47 47 LYS HB3 H 1 1.959 0.010 . . . . . . A 47 LYS HB3 . 34500 1 478 . 1 . 1 47 47 LYS HG2 H 1 1.488 0.010 . . . . . . A 47 LYS HG2 . 34500 1 479 . 1 . 1 47 47 LYS HG3 H 1 1.576 0.007 . . . . . . A 47 LYS HG3 . 34500 1 480 . 1 . 1 47 47 LYS HE2 H 1 2.973 0.006 . . . . . . A 47 LYS HE2 . 34500 1 481 . 1 . 1 47 47 LYS HE3 H 1 2.973 0.006 . . . . . . A 47 LYS HE3 . 34500 1 482 . 1 . 1 47 47 LYS C C 13 173.755 0.017 . . . . . . A 47 LYS C . 34500 1 483 . 1 . 1 47 47 LYS CA C 13 58.556 0.042 . . . . . . A 47 LYS CA . 34500 1 484 . 1 . 1 47 47 LYS CB C 13 32.372 0.077 . . . . . . A 47 LYS CB . 34500 1 485 . 1 . 1 47 47 LYS CG C 13 25.253 0.028 . . . . . . A 47 LYS CG . 34500 1 486 . 1 . 1 47 47 LYS CE C 13 41.785 0.020 . . . . . . A 47 LYS CE . 34500 1 487 . 1 . 1 47 47 LYS N N 15 119.531 0.032 . . . . . . A 47 LYS N . 34500 1 488 . 1 . 1 48 48 GLN H H 1 7.809 0.003 . . . . . . A 48 GLN H . 34500 1 489 . 1 . 1 48 48 GLN HA H 1 4.199 0.007 . . . . . . A 48 GLN HA . 34500 1 490 . 1 . 1 48 48 GLN HB2 H 1 2.029 0.007 . . . . . . A 48 GLN HB2 . 34500 1 491 . 1 . 1 48 48 GLN HB3 H 1 2.189 0.005 . . . . . . A 48 GLN HB3 . 34500 1 492 . 1 . 1 48 48 GLN HG2 H 1 2.401 0.010 . . . . . . A 48 GLN HG2 . 34500 1 493 . 1 . 1 48 48 GLN HG3 H 1 2.528 0.008 . . . . . . A 48 GLN HG3 . 34500 1 494 . 1 . 1 48 48 GLN C C 13 176.197 0.008 . . . . . . A 48 GLN C . 34500 1 495 . 1 . 1 48 48 GLN CA C 13 56.454 0.066 . . . . . . A 48 GLN CA . 34500 1 496 . 1 . 1 48 48 GLN CB C 13 28.955 0.053 . . . . . . A 48 GLN CB . 34500 1 497 . 1 . 1 48 48 GLN CG C 13 34.044 0.056 . . . . . . A 48 GLN CG . 34500 1 498 . 1 . 1 48 48 GLN N N 15 116.500 0.023 . . . . . . A 48 GLN N . 34500 1 499 . 1 . 1 49 49 SER H H 1 7.802 0.003 . . . . . . A 49 SER H . 34500 1 500 . 1 . 1 49 49 SER HA H 1 4.247 0.007 . . . . . . A 49 SER HA . 34500 1 501 . 1 . 1 49 49 SER HB2 H 1 3.962 0.006 . . . . . . A 49 SER HB2 . 34500 1 502 . 1 . 1 49 49 SER HB3 H 1 3.962 0.006 . . . . . . A 49 SER HB3 . 34500 1 503 . 1 . 1 49 49 SER C C 13 178.179 0.000 . . . . . . A 49 SER C . 34500 1 504 . 1 . 1 49 49 SER CA C 13 57.947 0.043 . . . . . . A 49 SER CA . 34500 1 505 . 1 . 1 49 49 SER CB C 13 62.595 0.026 . . . . . . A 49 SER CB . 34500 1 506 . 1 . 1 49 49 SER N N 15 111.988 0.020 . . . . . . A 49 SER N . 34500 1 507 . 1 . 1 50 50 ASN HA H 1 4.717 0.002 . . . . . . A 50 ASN HA . 34500 1 508 . 1 . 1 50 50 ASN HB2 H 1 2.702 0.009 . . . . . . A 50 ASN HB2 . 34500 1 509 . 1 . 1 50 50 ASN HB3 H 1 2.905 0.006 . . . . . . A 50 ASN HB3 . 34500 1 510 . 1 . 1 50 50 ASN C C 13 176.459 0.007 . . . . . . A 50 ASN C . 34500 1 511 . 1 . 1 50 50 ASN CA C 13 53.225 0.033 . . . . . . A 50 ASN CA . 34500 1 512 . 1 . 1 50 50 ASN CB C 13 38.529 0.048 . . . . . . A 50 ASN CB . 34500 1 513 . 1 . 1 51 51 LEU H H 1 8.075 0.002 . . . . . . A 51 LEU H . 34500 1 514 . 1 . 1 51 51 LEU HA H 1 4.609 0.003 . . . . . . A 51 LEU HA . 34500 1 515 . 1 . 1 51 51 LEU HB2 H 1 1.576 0.013 . . . . . . A 51 LEU HB2 . 34500 1 516 . 1 . 1 51 51 LEU HB3 H 1 1.603 0.008 . . . . . . A 51 LEU HB3 . 34500 1 517 . 1 . 1 51 51 LEU HG H 1 1.718 0.004 . . . . . . A 51 LEU HG . 34500 1 518 . 1 . 1 51 51 LEU HD11 H 1 0.843 0.006 . . . . . . A 51 LEU HD11 . 34500 1 519 . 1 . 1 51 51 LEU HD12 H 1 0.843 0.006 . . . . . . A 51 LEU HD12 . 34500 1 520 . 1 . 1 51 51 LEU HD13 H 1 0.843 0.006 . . . . . . A 51 LEU HD13 . 34500 1 521 . 1 . 1 51 51 LEU HD21 H 1 0.881 0.005 . . . . . . A 51 LEU HD21 . 34500 1 522 . 1 . 1 51 51 LEU HD22 H 1 0.881 0.005 . . . . . . A 51 LEU HD22 . 34500 1 523 . 1 . 1 51 51 LEU HD23 H 1 0.881 0.005 . . . . . . A 51 LEU HD23 . 34500 1 524 . 1 . 1 51 51 LEU C C 13 174.645 0.011 . . . . . . A 51 LEU C . 34500 1 525 . 1 . 1 51 51 LEU CA C 13 55.502 0.094 . . . . . . A 51 LEU CA . 34500 1 526 . 1 . 1 51 51 LEU CB C 13 42.187 0.037 . . . . . . A 51 LEU CB . 34500 1 527 . 1 . 1 51 51 LEU CG C 13 27.253 0.030 . . . . . . A 51 LEU CG . 34500 1 528 . 1 . 1 51 51 LEU CD1 C 13 23.634 0.029 . . . . . . A 51 LEU CD1 . 34500 1 529 . 1 . 1 51 51 LEU CD2 C 13 25.150 0.031 . . . . . . A 51 LEU CD2 . 34500 1 530 . 1 . 1 51 51 LEU N N 15 121.594 0.023 . . . . . . A 51 LEU N . 34500 1 531 . 1 . 1 52 52 TYR H H 1 8.062 0.005 . . . . . . A 52 TYR H . 34500 1 532 . 1 . 1 52 52 TYR HA H 1 4.857 0.013 . . . . . . A 52 TYR HA . 34500 1 533 . 1 . 1 52 52 TYR HB2 H 1 2.774 0.000 . . . . . . A 52 TYR HB2 . 34500 1 534 . 1 . 1 52 52 TYR HB3 H 1 2.774 0.000 . . . . . . A 52 TYR HB3 . 34500 1 535 . 1 . 1 52 52 TYR HD1 H 1 6.829 0.000 . . . . . . A 52 TYR HD1 . 34500 1 536 . 1 . 1 52 52 TYR HD2 H 1 6.829 0.000 . . . . . . A 52 TYR HD2 . 34500 1 537 . 1 . 1 52 52 TYR HE1 H 1 6.699 0.000 . . . . . . A 52 TYR HE1 . 34500 1 538 . 1 . 1 52 52 TYR HE2 H 1 6.699 0.000 . . . . . . A 52 TYR HE2 . 34500 1 539 . 1 . 1 52 52 TYR C C 13 180.042 0.000 . . . . . . A 52 TYR C . 34500 1 540 . 1 . 1 52 52 TYR CA C 13 56.171 0.043 . . . . . . A 52 TYR CA . 34500 1 541 . 1 . 1 52 52 TYR CB C 13 41.364 0.083 . . . . . . A 52 TYR CB . 34500 1 542 . 1 . 1 52 52 TYR CD1 C 13 133.472 0.000 . . . . . . A 52 TYR CD1 . 34500 1 543 . 1 . 1 52 52 TYR CE2 C 13 117.618 0.000 . . . . . . A 52 TYR CE2 . 34500 1 544 . 1 . 1 52 52 TYR N N 15 117.767 0.025 . . . . . . A 52 TYR N . 34500 1 545 . 1 . 1 53 53 GLU H H 1 8.114 0.002 . . . . . . A 53 GLU H . 34500 1 546 . 1 . 1 53 53 GLU HA H 1 5.296 0.013 . . . . . . A 53 GLU HA . 34500 1 547 . 1 . 1 53 53 GLU HB2 H 1 1.791 0.007 . . . . . . A 53 GLU HB2 . 34500 1 548 . 1 . 1 53 53 GLU HB3 H 1 1.791 0.007 . . . . . . A 53 GLU HB3 . 34500 1 549 . 1 . 1 53 53 GLU HG2 H 1 1.895 0.008 . . . . . . A 53 GLU HG2 . 34500 1 550 . 1 . 1 53 53 GLU HG3 H 1 2.064 0.006 . . . . . . A 53 GLU HG3 . 34500 1 551 . 1 . 1 53 53 GLU C C 13 175.973 0.003 . . . . . . A 53 GLU C . 34500 1 552 . 1 . 1 53 53 GLU CA C 13 53.012 0.048 . . . . . . A 53 GLU CA . 34500 1 553 . 1 . 1 53 53 GLU CB C 13 32.885 0.107 . . . . . . A 53 GLU CB . 34500 1 554 . 1 . 1 53 53 GLU CG C 13 36.039 0.016 . . . . . . A 53 GLU CG . 34500 1 555 . 1 . 1 53 53 GLU N N 15 120.709 0.020 . . . . . . A 53 GLU N . 34500 1 556 . 1 . 1 54 54 CYS H H 1 9.765 0.003 . . . . . . A 54 CYS H . 34500 1 557 . 1 . 1 54 54 CYS HA H 1 4.720 0.013 . . . . . . A 54 CYS HA . 34500 1 558 . 1 . 1 54 54 CYS HB2 H 1 3.492 0.009 . . . . . . A 54 CYS HB2 . 34500 1 559 . 1 . 1 54 54 CYS HB3 H 1 3.526 0.010 . . . . . . A 54 CYS HB3 . 34500 1 560 . 1 . 1 54 54 CYS C C 13 175.141 0.000 . . . . . . A 54 CYS C . 34500 1 561 . 1 . 1 54 54 CYS CA C 13 57.165 0.025 . . . . . . A 54 CYS CA . 34500 1 562 . 1 . 1 54 54 CYS CB C 13 32.692 0.027 . . . . . . A 54 CYS CB . 34500 1 563 . 1 . 1 54 54 CYS N N 15 130.734 0.017 . . . . . . A 54 CYS N . 34500 1 564 . 1 . 1 55 55 PRO HA H 1 4.500 0.004 . . . . . . A 55 PRO HA . 34500 1 565 . 1 . 1 55 55 PRO HB2 H 1 2.062 0.005 . . . . . . A 55 PRO HB2 . 34500 1 566 . 1 . 1 55 55 PRO HB3 H 1 2.398 0.006 . . . . . . A 55 PRO HB3 . 34500 1 567 . 1 . 1 55 55 PRO HG2 H 1 2.094 0.010 . . . . . . A 55 PRO HG2 . 34500 1 568 . 1 . 1 55 55 PRO HG3 H 1 2.144 0.013 . . . . . . A 55 PRO HG3 . 34500 1 569 . 1 . 1 55 55 PRO HD2 H 1 4.181 0.015 . . . . . . A 55 PRO HD2 . 34500 1 570 . 1 . 1 55 55 PRO HD3 H 1 4.319 0.009 . . . . . . A 55 PRO HD3 . 34500 1 571 . 1 . 1 55 55 PRO C C 13 175.893 0.003 . . . . . . A 55 PRO C . 34500 1 572 . 1 . 1 55 55 PRO CA C 13 64.052 0.040 . . . . . . A 55 PRO CA . 34500 1 573 . 1 . 1 55 55 PRO CB C 13 32.378 0.083 . . . . . . A 55 PRO CB . 34500 1 574 . 1 . 1 55 55 PRO CG C 13 26.741 0.019 . . . . . . A 55 PRO CG . 34500 1 575 . 1 . 1 55 55 PRO CD C 13 51.648 0.019 . . . . . . A 55 PRO CD . 34500 1 576 . 1 . 1 56 56 ASP H H 1 9.049 0.003 . . . . . . A 56 ASP H . 34500 1 577 . 1 . 1 56 56 ASP HA H 1 4.823 0.004 . . . . . . A 56 ASP HA . 34500 1 578 . 1 . 1 56 56 ASP HB2 H 1 2.538 0.005 . . . . . . A 56 ASP HB2 . 34500 1 579 . 1 . 1 56 56 ASP HB3 H 1 2.754 0.005 . . . . . . A 56 ASP HB3 . 34500 1 580 . 1 . 1 56 56 ASP C C 13 174.690 0.003 . . . . . . A 56 ASP C . 34500 1 581 . 1 . 1 56 56 ASP CA C 13 56.454 0.040 . . . . . . A 56 ASP CA . 34500 1 582 . 1 . 1 56 56 ASP CB C 13 43.114 0.048 . . . . . . A 56 ASP CB . 34500 1 583 . 1 . 1 56 56 ASP N N 15 121.849 0.015 . . . . . . A 56 ASP N . 34500 1 584 . 1 . 1 57 57 CYS H H 1 9.010 0.003 . . . . . . A 57 CYS H . 34500 1 585 . 1 . 1 57 57 CYS HA H 1 5.067 0.003 . . . . . . A 57 CYS HA . 34500 1 586 . 1 . 1 57 57 CYS HB2 H 1 2.638 0.010 . . . . . . A 57 CYS HB2 . 34500 1 587 . 1 . 1 57 57 CYS HB3 H 1 3.350 0.004 . . . . . . A 57 CYS HB3 . 34500 1 588 . 1 . 1 57 57 CYS C C 13 174.443 0.006 . . . . . . A 57 CYS C . 34500 1 589 . 1 . 1 57 57 CYS CA C 13 58.781 0.045 . . . . . . A 57 CYS CA . 34500 1 590 . 1 . 1 57 57 CYS CB C 13 32.981 0.054 . . . . . . A 57 CYS CB . 34500 1 591 . 1 . 1 57 57 CYS N N 15 120.170 0.014 . . . . . . A 57 CYS N . 34500 1 592 . 1 . 1 58 58 GLY H H 1 7.886 0.003 . . . . . . A 58 GLY H . 34500 1 593 . 1 . 1 58 58 GLY HA2 H 1 3.930 0.005 . . . . . . A 58 GLY HA2 . 34500 1 594 . 1 . 1 58 58 GLY HA3 H 1 4.270 0.004 . . . . . . A 58 GLY HA3 . 34500 1 595 . 1 . 1 58 58 GLY C C 13 178.288 0.002 . . . . . . A 58 GLY C . 34500 1 596 . 1 . 1 58 58 GLY CA C 13 45.939 0.034 . . . . . . A 58 GLY CA . 34500 1 597 . 1 . 1 58 58 GLY N N 15 112.225 0.018 . . . . . . A 58 GLY N . 34500 1 598 . 1 . 1 59 59 PHE H H 1 9.255 0.003 . . . . . . A 59 PHE H . 34500 1 599 . 1 . 1 59 59 PHE HA H 1 4.154 0.003 . . . . . . A 59 PHE HA . 34500 1 600 . 1 . 1 59 59 PHE HB2 H 1 2.957 0.010 . . . . . . A 59 PHE HB2 . 34500 1 601 . 1 . 1 59 59 PHE HB3 H 1 3.380 0.010 . . . . . . A 59 PHE HB3 . 34500 1 602 . 1 . 1 59 59 PHE HD1 H 1 7.201 0.000 . . . . . . A 59 PHE HD1 . 34500 1 603 . 1 . 1 59 59 PHE HD2 H 1 7.201 0.000 . . . . . . A 59 PHE HD2 . 34500 1 604 . 1 . 1 59 59 PHE HE1 H 1 7.313 0.000 . . . . . . A 59 PHE HE1 . 34500 1 605 . 1 . 1 59 59 PHE HE2 H 1 7.313 0.000 . . . . . . A 59 PHE HE2 . 34500 1 606 . 1 . 1 59 59 PHE HZ H 1 7.244 0.000 . . . . . . A 59 PHE HZ . 34500 1 607 . 1 . 1 59 59 PHE C C 13 178.283 0.004 . . . . . . A 59 PHE C . 34500 1 608 . 1 . 1 59 59 PHE CA C 13 60.426 0.048 . . . . . . A 59 PHE CA . 34500 1 609 . 1 . 1 59 59 PHE CB C 13 40.594 0.059 . . . . . . A 59 PHE CB . 34500 1 610 . 1 . 1 59 59 PHE CD1 C 13 132.232 0.000 . . . . . . A 59 PHE CD1 . 34500 1 611 . 1 . 1 59 59 PHE CE2 C 13 131.121 0.000 . . . . . . A 59 PHE CE2 . 34500 1 612 . 1 . 1 59 59 PHE CZ C 13 129.596 0.000 . . . . . . A 59 PHE CZ . 34500 1 613 . 1 . 1 59 59 PHE N N 15 126.192 0.019 . . . . . . A 59 PHE N . 34500 1 614 . 1 . 1 60 60 MET H H 1 7.388 0.002 . . . . . . A 60 MET H . 34500 1 615 . 1 . 1 60 60 MET HA H 1 4.795 0.011 . . . . . . A 60 MET HA . 34500 1 616 . 1 . 1 60 60 MET HB2 H 1 1.624 0.003 . . . . . . A 60 MET HB2 . 34500 1 617 . 1 . 1 60 60 MET HB3 H 1 1.853 0.005 . . . . . . A 60 MET HB3 . 34500 1 618 . 1 . 1 60 60 MET HG2 H 1 2.386 0.006 . . . . . . A 60 MET HG2 . 34500 1 619 . 1 . 1 60 60 MET HG3 H 1 2.542 0.006 . . . . . . A 60 MET HG3 . 34500 1 620 . 1 . 1 60 60 MET C C 13 177.651 0.010 . . . . . . A 60 MET C . 34500 1 621 . 1 . 1 60 60 MET CA C 13 53.418 0.068 . . . . . . A 60 MET CA . 34500 1 622 . 1 . 1 60 60 MET CB C 13 32.966 0.048 . . . . . . A 60 MET CB . 34500 1 623 . 1 . 1 60 60 MET CG C 13 31.608 0.014 . . . . . . A 60 MET CG . 34500 1 624 . 1 . 1 60 60 MET N N 15 126.541 0.009 . . . . . . A 60 MET N . 34500 1 625 . 1 . 1 61 61 GLY H H 1 7.462 0.002 . . . . . . A 61 GLY H . 34500 1 626 . 1 . 1 61 61 GLY HA2 H 1 2.918 0.005 . . . . . . A 61 GLY HA2 . 34500 1 627 . 1 . 1 61 61 GLY HA3 H 1 3.879 0.007 . . . . . . A 61 GLY HA3 . 34500 1 628 . 1 . 1 61 61 GLY C C 13 172.296 0.000 . . . . . . A 61 GLY C . 34500 1 629 . 1 . 1 61 61 GLY CA C 13 43.522 0.033 . . . . . . A 61 GLY CA . 34500 1 630 . 1 . 1 61 61 GLY N N 15 111.082 0.015 . . . . . . A 61 GLY N . 34500 1 631 . 1 . 1 62 62 PRO HA H 1 4.246 0.007 . . . . . . A 62 PRO HA . 34500 1 632 . 1 . 1 62 62 PRO HB2 H 1 2.182 0.005 . . . . . . A 62 PRO HB2 . 34500 1 633 . 1 . 1 62 62 PRO HB3 H 1 2.399 0.009 . . . . . . A 62 PRO HB3 . 34500 1 634 . 1 . 1 62 62 PRO HG2 H 1 1.807 0.005 . . . . . . A 62 PRO HG2 . 34500 1 635 . 1 . 1 62 62 PRO HG3 H 1 1.807 0.005 . . . . . . A 62 PRO HG3 . 34500 1 636 . 1 . 1 62 62 PRO HD2 H 1 3.484 0.013 . . . . . . A 62 PRO HD2 . 34500 1 637 . 1 . 1 62 62 PRO HD3 H 1 3.538 0.012 . . . . . . A 62 PRO HD3 . 34500 1 638 . 1 . 1 62 62 PRO CA C 13 63.955 0.036 . . . . . . A 62 PRO CA . 34500 1 639 . 1 . 1 62 62 PRO CB C 13 34.910 0.040 . . . . . . A 62 PRO CB . 34500 1 640 . 1 . 1 62 62 PRO CG C 13 25.124 0.039 . . . . . . A 62 PRO CG . 34500 1 641 . 1 . 1 62 62 PRO CD C 13 50.109 0.018 . . . . . . A 62 PRO CD . 34500 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 34500 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 17 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 Data Height ?-?-? 5.765 13.796 0.598 123267 ?-?-? 3.077 13.807 0.599 241023 ?-?-? 1.308 13.800 0.600 1458467 ?-?-? 1.897 13.802 0.600 675926 ?-?-? 5.080 13.776 0.600 127930 ?-?-? 0.846 13.795 0.601 2080225 I22QD1-CD1-QD1 0.603 13.797 0.601 15249861 ?-?-? 4.208 13.811 0.601 464947 ?-?-? 2.748 13.815 0.601 484999 ?-?-? 4.711 13.807 0.601 431767 ?-?-? 3.503 13.804 0.601 643647 ?-?-? 1.566 18.774 0.690 183870 ?-?-? 2.099 18.706 0.692 131681 ?-?-? 4.195 18.749 0.693 769461 I39QG2-CG2-QG2 0.693 18.748 0.693 9397493 ?-?-? 0.920 18.735 0.693 1304082 ?-?-? 1.228 18.748 0.693 1419529 ?-?-? 2.650 18.721 0.693 296239 ?-?-? 6.890 18.744 0.694 229919 ?-?-? 4.715 18.769 0.820 373049 ?-?-? 0.594 18.729 0.821 1160399 ?-?-? 4.309 18.748 0.821 894633 ?-?-? 1.330 18.730 0.821 930858 ?-?-? 1.898 18.748 0.821 933952 ?-?-? 2.742 18.728 0.821 455809 ?-?-? 3.519 18.741 0.821 327795 I22QG2-CG2-QG2 0.821 18.748 0.821 14782509 ?-?-? 4.641 23.647 0.849 1237397 ?-?-? 1.689 23.643 0.849 1780981 L51QD1-CD1-QD1 0.850 23.647 0.849 45049536 ?-?-? 3.507 23.652 0.850 866073 ?-?-? 5.045 26.970 0.866 47555 ?-?-? 3.525 26.963 0.869 59748 ?-?-? 2.740 26.975 0.872 54809 ?-?-? 4.304 26.957 0.872 112809 ?-?-? 4.715 26.949 0.873 52191 ?-?-? 1.900 26.974 0.873 135238 ?-?-? 0.606 26.969 0.873 294648 ?-?-? 1.292 26.955 0.874 693994 I39HG12-CG1-HG12 0.866 26.949 0.877 949451 I22HG12-CG1-HG12 0.866 26.949 0.877 949451 ?-?-? 3.088 27.063 0.881 35912 ?-?-? 6.239 25.169 0.884 122475 ?-?-? 6.735 25.177 0.887 92131 ?-?-? 1.635 25.157 0.888 2048246 L51QD2-CD2-QD2 0.885 25.162 0.888 44521644 ?-?-? 4.638 25.175 0.888 274266 ?-?-? 3.553 25.089 0.889 100147 ?-?-? 6.597 25.462 0.891 76616 ?-?-? 9.116 13.838 0.909 91111 ?-?-? 4.728 13.850 0.909 285528 ?-?-? 2.127 13.777 0.910 92828 ?-?-? 0.688 13.839 0.910 896558 ?-?-? 4.306 13.840 0.910 445046 ?-?-? 1.258 13.833 0.910 1099050 ?-?-? 4.195 13.836 0.910 495894 ?-?-? 3.117 13.836 0.910 452674 I39QD1-CD1-QD1 0.908 13.841 0.910 8362897 ?-?-? 6.859 13.857 0.910 370734 ?-?-? 3.520 13.825 0.911 250735 ?-?-? 6.327 13.821 0.913 95057 ?-?-? 0.595 18.007 0.952 347256 ?-?-? 2.121 18.056 0.956 1416241 ?-?-? 4.223 18.050 0.956 866727 ?-?-? 1.508 18.050 0.956 1320449 I20QG2-CG2-QG2 0.953 18.047 0.956 19940074 ?-?-? 3.411 18.067 0.957 538822 ?-?-? 2.751 18.046 0.957 760440 ?-?-? 4.730 18.048 0.957 130359 ?-?-? 2.733 14.404 0.963 294092 ?-?-? 2.121 14.407 0.965 1230320 ?-?-? 1.508 14.423 0.965 2464212 ?-?-? 4.227 14.400 0.965 562330 I20QD1-CD1-QD1 0.961 14.416 0.965 28395308 ?-?-? 3.520 14.368 0.967 182448 ?-?-? 2.237 21.714 1.048 246992 ?-?-? 1.824 21.704 1.049 444938 ?-?-? 4.323 21.711 1.050 170168 ?-?-? 4.918 21.700 1.050 791647 T29QG2-CG2-QG2 1.046 21.703 1.050 22764984 ?-?-? 3.912 21.700 1.051 1497139 I39HB-CB-HB 1.037 40.677 1.053 464709 ?-?-? 4.195 40.669 1.053 108215 ?-?-? 1.253 40.673 1.054 174208 ?-?-? 7.015 40.686 1.055 50383 ?-?-? 0.693 40.671 1.055 177816 ?-?-? 4.338 25.050 1.183 70137 ?-?-? 1.968 25.033 1.184 65021 K31HG2-CG-HG2 1.195 25.043 1.188 1249250 ?-?-? 1.356 25.045 1.188 1131429 ?-?-? 2.231 25.077 1.189 37345 ?-?-? 2.951 25.030 1.189 142369 ?-?-? 4.519 25.047 1.189 164608 ?-?-? 1.532 25.046 1.189 505633 ?-?-? 3.756 25.086 1.190 42634 ?-?-? 5.753 20.581 1.199 106083 ?-?-? 2.123 20.585 1.199 266737 ?-?-? 4.899 20.565 1.200 247381 ?-?-? 2.646 20.593 1.202 1517858 ?-?-? 4.216 20.592 1.202 1287351 ?-?-? 0.693 20.592 1.202 857505 V16QG1-CG1-QG1 1.203 20.595 1.202 19799894 ?-?-? 6.851 20.581 1.203 289390 ?-?-? 6.844 21.660 1.239 137524 ?-?-? 0.692 21.658 1.243 710228 ?-?-? 2.118 21.687 1.244 274380 V16QG2-CG2-QG2 1.238 21.664 1.244 14685451 ?-?-? 5.754 21.675 1.244 126630 ?-?-? 2.644 21.667 1.244 1150241 ?-?-? 4.220 21.670 1.244 1067349 ?-?-? 1.517 21.636 1.245 298337 ?-?-? 3.079 19.200 1.273 127779 ?-?-? 4.665 19.210 1.274 193742 ?-?-? 4.274 19.174 1.274 2617814 A12QB-CB-QB 1.272 19.167 1.274 38799896 ?-?-? 0.887 26.808 1.282 933381 ?-?-? 2.747 26.982 1.283 72737 ?-?-? 3.496 26.971 1.285 61036 ?-?-? 4.295 26.919 1.285 126311 ?-?-? 3.079 26.924 1.286 88384 ?-?-? 4.698 26.956 1.287 62453 ?-?-? 5.026 26.968 1.287 65828 I22HG13-CG1-HG13 1.290 26.933 1.289 1160120 I39HG13-CG1-HG13 1.290 26.933 1.289 1160120 ?-?-? 0.604 26.965 1.290 373305 ?-?-? 1.895 26.989 1.291 214137 ?-?-? 4.683 19.362 1.319 105334 ?-?-? 4.695 19.736 1.323 315037 ?-?-? 3.531 19.631 1.323 177701 ?-?-? 4.396 19.701 1.323 1660916 A27QB-CB-QB 1.323 19.689 1.324 25762084 ?-?-? 4.520 33.834 1.349 132269 K31HB2-CB-HB2 1.377 33.845 1.350 841471 ?-?-? 3.757 33.873 1.351 84594 ?-?-? 2.949 33.826 1.351 54785 ?-?-? 4.202 33.803 1.352 65842 ?-?-? 2.003 25.048 1.356 519475 ?-?-? 2.971 25.050 1.357 315636 ?-?-? 1.195 25.043 1.358 798594 K31HG3-CG-HG3 1.359 25.053 1.358 4472158 ?-?-? 4.101 25.041 1.358 214469 K44HG2-CG-HG2 1.359 25.280 1.359 1951370 ?-?-? 4.514 25.037 1.359 115501 ?-?-? 3.766 25.015 1.359 33820 ?-?-? 7.296 32.629 1.398 80984 ?-?-? 1.938 32.631 1.399 181589 ?-?-? 3.783 32.643 1.400 79869 ?-?-? 4.285 18.840 1.400 2363549 ?-?-? 4.132 32.626 1.400 345476 A23QB-CB-QB 1.400 18.840 1.400 33738880 P33HB2-CB-HB2 1.400 32.622 1.401 1232975 ?-?-? 2.208 32.623 1.401 954078 ?-?-? 1.753 32.631 1.401 176226 ?-?-? 3.957 20.007 1.402 141259 ?-?-? 4.343 19.230 1.402 1214236 ?-?-? 3.174 19.943 1.402 210416 ?-?-? 4.552 19.995 1.402 1875734 A28QB-CB-QB 1.400 19.990 1.402 27361748 A2QB-CB-QB 1.402 19.243 1.403 115901168 ?-?-? 7.031 20.035 1.404 124937 ?-?-? 3.169 27.789 1.431 216744 ?-?-? 1.736 27.789 1.432 432863 R46HG2-CG-HG2 1.436 27.785 1.433 497193 ?-?-? 3.975 27.790 1.434 141966 ?-?-? 4.189 33.809 1.480 42495 ?-?-? 2.948 33.804 1.480 41397 ?-?-? 3.754 33.834 1.480 57877 ?-?-? 4.516 33.804 1.483 126310 K31HB3-CB-HB3 1.394 33.828 1.484 835843 ?-?-? 2.971 25.275 1.485 235322 K44HG3-CG-HG3 1.505 25.280 1.485 5497452 K47HG2-CG-HG2 1.505 25.280 1.485 5497452 ?-?-? 1.967 25.286 1.486 630956 ?-?-? 4.072 25.267 1.487 321892 ?-?-? 1.217 27.433 1.488 30936 ?-?-? 5.759 34.955 1.500 78282 ?-?-? 6.911 34.909 1.500 35260 ?-?-? 2.670 34.918 1.501 91002 ?-?-? 1.234 34.910 1.502 64252 R41HB2-CB-HB2 1.537 34.933 1.504 326120 ?-?-? 1.774 34.933 1.504 230241 ?-?-? 4.798 28.396 1.506 34694 ?-?-? 4.223 28.321 1.508 371191 ?-?-? 2.744 28.326 1.508 120282 ?-?-? 2.121 28.329 1.509 424484 ?-?-? 3.412 28.303 1.510 60101 ?-?-? 0.957 28.315 1.510 1089958 I20QG1-CG1-QG1 1.511 28.314 1.510 3331322 ?-?-? 1.290 27.075 1.510 161723 ?-?-? 4.272 27.080 1.515 307089 ?-?-? 1.714 27.070 1.517 1201834 ?-?-? 3.151 27.093 1.517 660383 R10HG2-CG-HG2 1.533 27.085 1.517 6846553 ?-?-? 1.257 28.393 1.518 82758 ?-?-? 1.229 27.355 1.521 43030 ?-?-? 1.288 35.263 1.526 21584 ?-?-? 4.276 27.117 1.546 293755 ?-?-? 1.709 27.070 1.547 1254102 R10HG3-CG-HG3 1.534 27.095 1.547 6700209 ?-?-? 1.287 27.122 1.548 166259 ?-?-? 3.150 27.093 1.549 636595 ?-?-? 4.640 42.212 1.568 218657 L51HB2-CB-HB2 1.600 42.222 1.572 2395117 ?-?-? 0.870 42.230 1.573 505122 ?-?-? 4.187 28.617 1.576 92227 ?-?-? 4.335 28.736 1.579 123959 ?-?-? 5.783 28.711 1.580 50452 ?-?-? 1.208 28.621 1.581 622224 R41QG-CG-QG 1.582 28.642 1.582 11589276 ?-?-? 1.345 28.641 1.582 959254 ?-?-? 2.945 28.652 1.582 742467 ?-?-? 4.520 28.640 1.583 179826 ?-?-? 1.969 28.743 1.583 158496 ?-?-? 1.818 28.718 1.584 257008 ?-?-? 1.968 25.298 1.584 541679 K47HG3-CG-HG3 1.566 25.294 1.584 4692931 ?-?-? 4.072 25.295 1.584 286868 ?-?-? 2.972 25.299 1.585 235201 ?-?-? 3.776 28.660 1.586 81099 ?-?-? 2.232 28.672 1.587 89186 ?-?-? 0.870 42.225 1.614 572851 L51HB3-CB-HB3 1.601 42.231 1.615 2639857 ?-?-? 4.640 42.235 1.615 254881 ?-?-? 4.811 33.033 1.625 158919 ?-?-? 2.541 33.040 1.625 163436 M60HB2-CB-HB2 1.627 33.027 1.626 1004529 ?-?-? 2.406 33.046 1.626 143636 ?-?-? 1.861 33.026 1.626 887396 ?-?-? 1.518 30.734 1.694 1145536 ?-?-? 8.479 29.044 1.697 148976 ?-?-? 3.151 30.739 1.697 440210 ?-?-? 6.015 29.058 1.698 102162 R10HB2-CB-HB2 1.715 30.725 1.698 6475032 ?-?-? 4.273 30.729 1.700 511511 ?-?-? 1.482 29.100 1.700 2168870 K44QD-CD-QD 1.701 29.107 1.701 32490804 ?-?-? 2.976 29.111 1.701 1658684 ?-?-? 1.961 29.102 1.701 2062037 ?-?-? 4.091 29.131 1.702 561741 ?-?-? 7.314 27.251 1.708 31016 ?-?-? 0.899 29.049 1.709 237607 ?-?-? 0.898 27.906 1.713 58557 ?-?-? 3.801 27.232 1.718 37849 ?-?-? 1.443 27.785 1.718 514803 R46HG3-CG-HG3 1.739 27.737 1.719 963036 ?-?-? 5.022 31.988 1.720 234242 ?-?-? 2.133 31.996 1.720 308739 Q14HB2-CB-HB2 1.764 31.981 1.720 1651908 ?-?-? 3.171 27.778 1.720 289262 ?-?-? 3.078 31.943 1.721 44716 ?-?-? 3.977 27.784 1.721 184867 ?-?-? 3.870 31.963 1.721 74213 ?-?-? 0.865 27.302 1.722 869317 ?-?-? 3.149 30.770 1.723 424079 ?-?-? 4.258 31.964 1.723 93111 ?-?-? 4.645 27.287 1.723 119090 L51HG-CG-HG 1.720 27.292 1.724 3750614 ?-?-? 3.504 27.337 1.725 38190 ?-?-? 4.272 30.745 1.727 510728 R10HB3-CB-HB3 1.716 30.741 1.727 6357239 ?-?-? 1.511 30.734 1.729 1073768 ?-?-? 1.407 27.410 1.753 263199 ?-?-? 4.349 27.385 1.753 94237 P33HG2-CG-HG2 1.769 27.369 1.753 2231574 ?-?-? 2.206 27.377 1.754 270997 ?-?-? 3.797 27.394 1.754 210537 ?-?-? 4.108 27.393 1.754 294466 ?-?-? 1.928 27.385 1.755 912330 ?-?-? 7.288 27.383 1.756 218669 ?-?-? 1.232 34.989 1.774 63460 ?-?-? 6.908 34.900 1.775 40682 ?-?-? 1.544 34.925 1.778 453537 R41HB3-CB-HB3 1.770 34.913 1.779 429795 ?-?-? 2.659 34.941 1.779 102450 ?-?-? 5.761 34.960 1.779 120018 ?-?-? 4.336 30.194 1.788 269364 ?-?-? 2.237 30.188 1.788 249803 ?-?-? 1.046 30.193 1.789 192797 E38HB2-CB-HB2 1.828 30.165 1.791 2648398 ?-?-? 5.317 33.039 1.792 264849 ?-?-? 2.032 33.027 1.794 425302 E53QB-CB-QB 1.803 33.039 1.794 2568595 ?-?-? 4.813 33.069 1.798 94406 ?-?-? 2.382 33.053 1.805 88877 ?-?-? 2.682 25.164 1.807 55408 ?-?-? 6.745 25.139 1.809 80577 ?-?-? 1.440 30.043 1.810 192660 ?-?-? 2.906 25.129 1.812 76817 ?-?-? 4.250 25.102 1.812 166798 ?-?-? 4.651 25.101 1.813 106273 R46HB2-CB-HB2 1.813 30.194 1.813 1691988 ?-?-? 3.985 30.045 1.813 316293 ?-?-? 2.192 25.131 1.814 466639 ?-?-? 3.167 30.050 1.814 222670 ?-?-? 2.409 25.137 1.815 373801 ?-?-? 3.511 25.133 1.815 906915 P62QG-CG-QG 1.817 25.126 1.815 4668386 ?-?-? 3.891 25.129 1.816 148250 ?-?-? 1.580 25.129 1.816 64277 ?-?-? 0.854 25.150 1.818 102757 ?-?-? 5.027 31.972 1.831 237600 ?-?-? 3.882 31.952 1.831 38645 Q14HB3-CB-HB3 1.793 31.983 1.831 1808198 ?-?-? 2.103 31.980 1.832 330429 ?-?-? 4.259 31.989 1.832 61316 M60HB3-CB-HB3 1.857 33.025 1.858 1182499 ?-?-? 4.809 33.040 1.859 205298 ?-?-? 2.540 33.069 1.860 175548 ?-?-? 2.402 33.063 1.860 171912 ?-?-? 1.629 33.034 1.861 889200 ?-?-? 2.237 30.205 1.873 330053 ?-?-? 4.336 30.196 1.873 264909 ?-?-? 1.053 30.187 1.873 146954 E38HB3-CB-HB3 1.844 30.175 1.876 2807536 R46HB3-CB-HB3 1.894 30.194 1.894 1724564 ?-?-? 3.981 30.058 1.894 287844 ?-?-? 1.441 30.046 1.894 200779 ?-?-? 3.070 38.602 1.896 55052 ?-?-? 3.174 30.050 1.896 185913 ?-?-? 1.313 38.577 1.899 254287 ?-?-? 4.309 38.591 1.899 227227 I22HB-CB-HB 1.901 38.594 1.899 1244507 ?-?-? 0.601 38.588 1.900 227042 ?-?-? 0.839 38.586 1.900 461163 ?-?-? 2.059 36.065 1.906 788121 ?-?-? 5.317 36.067 1.906 103082 E53HG2-CG-HG2 1.887 36.050 1.906 1142191 ?-?-? 2.326 36.167 1.907 133171 ?-?-? 3.927 36.082 1.908 61123 ?-?-? 3.794 27.379 1.934 196389 ?-?-? 1.768 27.380 1.934 829834 ?-?-? 4.110 27.380 1.934 389451 P33HG3-CG-HG3 1.933 27.385 1.934 1624229 ?-?-? 2.205 27.384 1.934 292389 ?-?-? 7.281 27.401 1.935 123372 ?-?-? 1.397 27.382 1.935 192513 ?-?-? 4.352 27.386 1.936 105513 ?-?-? 1.280 29.183 1.938 55101 ?-?-? 2.329 29.133 1.948 825895 ?-?-? 4.273 29.124 1.949 447804 Q9HB2-CB-HB2 1.979 29.142 1.949 6748921 ?-?-? 2.986 32.507 1.961 164328 ?-?-? 1.550 32.483 1.964 777461 ?-?-? 4.078 32.482 1.964 1175776 ?-?-? 1.689 32.497 1.964 861279 K47QB-CB-QB 1.973 32.486 1.965 7802308 K44HB2-CB-HB2 1.973 32.486 1.965 7802308 ?-?-? 4.259 30.111 1.969 438791 E8HB2-CB-HB2 1.994 30.094 1.971 8453034 ?-?-? 1.724 30.008 1.972 121384 ?-?-? 1.291 29.422 1.976 36574 ?-?-? 0.863 16.701 1.979 670865 ?-?-? 1.979 16.699 1.979 105054544 ?-?-? 2.240 37.316 1.989 1218906 ?-?-? 1.053 37.332 1.990 196141 E38HG2-CG-HG2 1.984 37.315 1.991 2589595 ?-?-? 3.896 37.375 1.991 65123 ?-?-? 4.336 37.290 1.991 207804 ?-?-? 2.313 29.736 1.994 698492 ?-?-? 4.301 29.703 1.995 361435 E6HB2-CB-HB2 2.011 29.724 1.995 9925407 ?-?-? 2.959 37.436 1.997 44705 ?-?-? 2.956 37.145 1.998 40193 ?-?-? 1.740 29.653 1.998 77046 ?-?-? 1.776 30.014 1.998 99983 ?-?-? 3.134 29.957 2.021 64904 Q37HB2-CB-HB2 2.022 29.997 2.022 1675065 ?-?-? 4.201 29.975 2.022 236091 ?-?-? 2.459 29.991 2.023 425968 ?-?-? 4.559 32.742 2.023 211699 ?-?-? 3.969 29.020 2.024 144486 Q48HB2-CB-HB2 2.042 29.020 2.024 3790968 M25HB2-CB-HB2 2.029 32.766 2.029 3388386 ?-?-? 2.510 32.656 2.029 298917 ?-?-? 1.708 32.528 2.039 416012 K44HB3-CB-HB3 2.039 32.502 2.039 8200773 ?-?-? 4.252 29.088 2.040 560828 ?-?-? 1.313 29.147 2.040 75020 ?-?-? 1.499 32.544 2.040 311166 ?-?-? 4.093 32.536 2.040 424110 ?-?-? 1.368 32.559 2.040 356155 ?-?-? 2.316 29.124 2.042 867004 Q9HB3-CB-HB3 2.016 29.137 2.043 6756724 ?-?-? 2.974 32.611 2.043 87057 ?-?-? 4.844 34.227 2.055 101725 ?-?-? 2.421 34.317 2.057 75842 M3HB2-CB-HB2 2.076 32.502 2.057 13997896 ?-?-? 5.032 34.261 2.057 191945 Q14HG2-CG-HG2 2.088 34.270 2.057 2602361 ?-?-? 1.284 34.295 2.058 41412 ?-?-? 1.790 34.274 2.058 370239 ?-?-? 4.232 34.300 2.059 56290 ?-?-? 3.877 34.236 2.059 41359 ?-?-? 3.048 34.035 2.061 28332 ?-?-? 2.626 32.381 2.061 427634 ?-?-? 4.505 32.452 2.063 533757 ?-?-? 4.746 32.485 2.066 70950 P55HB2-CB-HB2 2.067 32.502 2.066 12009898 ?-?-? 2.402 32.444 2.066 1111960 ?-?-? 2.289 36.220 2.069 323466 E8HB3-CB-HB3 2.045 30.125 2.071 8544325 ?-?-? 1.712 30.016 2.071 118610 ?-?-? 4.261 30.121 2.072 539951 E53HG3-CG-HG3 2.059 36.065 2.073 999128 ?-?-? 5.318 36.034 2.073 125899 ?-?-? 1.890 36.065 2.073 880123 ?-?-? 3.942 36.011 2.075 63437 ?-?-? 4.747 26.760 2.087 68844 ?-?-? 0.662 26.845 2.092 40108 P55HG2-CG-HG2 2.111 26.754 2.093 2227593 ?-?-? 0.916 26.743 2.093 39789 ?-?-? 1.228 26.741 2.094 125698 ?-?-? 4.291 26.736 2.095 242912 ?-?-? 2.101 16.795 2.099 152113152 ?-?-? 2.402 26.763 2.102 284612 ?-?-? 1.727 29.719 2.107 81995 ?-?-? 4.306 29.725 2.112 441433 ?-?-? 2.318 29.714 2.112 1004269 E6HB3-CB-HB3 2.095 29.720 2.112 9994691 ?-?-? 0.956 39.294 2.120 1059093 ?-?-? 1.509 39.291 2.120 590446 I20HB-CB-HB 2.121 39.299 2.121 2002453 ?-?-? 4.221 39.298 2.121 584011 ?-?-? 4.511 32.418 2.122 178301 ?-?-? 3.415 39.327 2.126 27936 ?-?-? 2.374 32.506 2.128 292855 M3HB3-CB-HB3 2.097 32.510 2.128 11159383 ?-?-? 2.628 32.357 2.128 297286 ?-?-? 2.759 39.339 2.128 56099 ?-?-? 8.732 42.962 2.142 96136 ?-?-? 2.924 42.949 2.143 592131 ?-?-? 4.168 42.938 2.143 35040 ?-?-? 7.233 42.899 2.144 85336 ?-?-? 4.704 42.940 2.144 153932 D34HB2-CB-HB2 2.149 42.943 2.144 749483 ?-?-? 3.388 42.937 2.145 73490 ?-?-? 0.683 26.813 2.148 33402 ?-?-? 4.731 26.794 2.154 90143 ?-?-? 4.483 26.771 2.154 119827 ?-?-? 1.226 26.752 2.155 158847 ?-?-? 0.906 26.740 2.155 40077 P55HG3-CG-HG3 2.121 26.772 2.156 2294136 ?-?-? 2.405 26.775 2.156 323608 ?-?-? 4.207 26.776 2.156 257271 ?-?-? 4.564 32.766 2.156 251821 M25HB3-CB-HB3 2.157 32.766 2.157 1879590 ?-?-? 2.534 32.667 2.157 300409 ?-?-? 4.193 30.002 2.164 213655 Q37HB3-CB-HB3 2.140 29.997 2.165 780248 ?-?-? 3.117 29.999 2.166 64847 ?-?-? 2.461 30.006 2.167 436848 ?-?-? 2.751 34.246 2.174 72582 ?-?-? 3.877 34.248 2.174 45270 ?-?-? 4.239 34.292 2.176 91507 ?-?-? 1.296 34.277 2.177 65076 ?-?-? 5.027 34.282 2.177 240636 ?-?-? 4.836 34.278 2.177 156530 ?-?-? 2.419 34.252 2.178 119956 Q14HG3-CG-HG3 2.151 34.287 2.178 3082230 ?-?-? 1.775 34.258 2.178 449688 ?-?-? 3.066 34.205 2.181 61810 ?-?-? 2.623 35.002 2.185 70573 ?-?-? 3.885 34.973 2.186 58148 ?-?-? 3.514 34.938 2.186 158344 ?-?-? 1.819 34.964 2.187 518137 ?-?-? 4.259 34.951 2.187 295743 ?-?-? 2.928 34.971 2.188 75470 ?-?-? 2.413 34.954 2.188 1120824 ?-?-? 6.712 34.980 2.188 93462 P62HB2-CB-HB2 2.189 34.951 2.188 1871132 ?-?-? 0.901 34.995 2.189 31968 ?-?-? 2.427 29.023 2.196 333065 Q48HB3-CB-HB3 2.191 29.024 2.196 1481359 ?-?-? 2.042 29.026 2.196 1107913 ?-?-? 4.212 29.021 2.197 322626 ?-?-? 3.970 29.037 2.197 108279 ?-?-? 3.790 32.606 2.209 75932 ?-?-? 1.947 32.607 2.209 335589 ?-?-? 7.274 32.635 2.210 65713 ?-?-? 4.135 32.619 2.210 727403 P33HB3-CB-HB3 2.209 32.614 2.210 1899017 ?-?-? 1.400 32.622 2.211 1240350 ?-?-? 1.763 32.608 2.211 237683 ?-?-? 4.340 37.331 2.237 197174 E38HG3-CG-HG3 2.240 37.317 2.238 2967073 ?-?-? 3.898 37.371 2.239 103073 ?-?-? 1.982 37.334 2.241 1370732 ?-?-? 2.965 37.346 2.241 58682 ?-?-? 1.053 37.319 2.241 174696 ?-?-? 4.269 36.271 2.245 297480 E8QG-CG-QG 2.277 36.297 2.247 13281822 ?-?-? 2.029 36.359 2.247 789181 E6QG-CG-QG 2.300 36.290 2.294 25836836 ?-?-? 2.045 36.271 2.295 1252516 ?-?-? 4.279 36.271 2.295 447434 ?-?-? 1.994 33.702 2.331 1480662 Q9QG-CG-QG 2.334 33.662 2.331 28449368 ?-?-? 4.272 33.718 2.332 623632 ?-?-? 2.585 33.692 2.332 597621 ?-?-? 1.635 31.610 2.389 375386 M60HG2-CG-HG2 2.394 31.634 2.390 4142253 ?-?-? 1.860 31.623 2.390 552370 ?-?-? 4.808 31.629 2.391 299988 ?-?-? 0.871 31.659 2.391 60358 ?-?-? 2.809 31.628 2.391 53568 ?-?-? 5.307 31.634 2.392 112408 ?-?-? 1.513 34.314 2.396 48558 ?-?-? 3.948 34.276 2.398 46529 ?-?-? 3.994 34.024 2.400 104244 ?-?-? 4.206 34.064 2.401 529648 ?-?-? 1.725 34.026 2.401 106945 Q37HG2-CG-HG2 2.420 34.038 2.402 5914514 Q48HG2-CG-HG2 2.420 34.038 2.402 5914514 P55HB3-CB-HB3 2.405 32.458 2.402 1410545 ?-?-? 2.082 32.448 2.403 1522072 ?-?-? 2.046 34.039 2.403 736509 ?-?-? 2.757 34.023 2.404 180167 ?-?-? 2.152 34.031 2.404 821673 ?-?-? 4.503 32.444 2.404 556439 ?-?-? 3.895 34.904 2.405 63112 ?-?-? 6.720 34.924 2.405 142419 ?-?-? 4.193 32.474 2.406 130427 ?-?-? 1.399 34.298 2.406 63844 ?-?-? 3.521 34.975 2.407 156764 ?-?-? 1.219 32.454 2.407 67097 ?-?-? 2.622 34.944 2.407 56649 ?-?-? 1.817 34.960 2.407 404937 ?-?-? 4.260 34.971 2.407 330831 P62HB3-CB-HB3 2.412 34.944 2.408 1294869 ?-?-? 2.187 34.952 2.408 986520 ?-?-? 0.864 34.858 2.408 27243 ?-?-? 2.923 34.968 2.414 72423 ?-?-? 4.198 34.054 2.490 205047 ?-?-? 2.133 34.060 2.493 506890 Q37HG3-CG-HG3 2.465 34.040 2.493 2996638 ?-?-? 1.382 32.072 2.496 82512 ?-?-? 4.562 32.089 2.496 228966 ?-?-? 4.300 32.134 2.496 80575 ?-?-? 2.109 32.107 2.497 506093 M25HG2-CG-HG2 2.529 32.071 2.497 4537072 ?-?-? 5.065 32.676 2.520 306490 ?-?-? 3.185 32.673 2.521 552123 C18HB2-CB-HB2 2.523 32.631 2.521 600955 ?-?-? 4.004 34.111 2.533 78875 ?-?-? 1.661 34.032 2.535 91403 ?-?-? 2.164 34.071 2.537 396804 ?-?-? 1.541 34.022 2.537 101976 ?-?-? 2.019 34.067 2.538 487921 Q48HG3-CG-HG3 2.527 34.079 2.539 3867341 ?-?-? 1.361 34.289 2.539 41706 ?-?-? 4.201 34.060 2.541 272322 ?-?-? 4.828 43.170 2.542 243545 ?-?-? 2.760 43.173 2.544 1113562 D56HB2-CB-HB2 2.542 43.170 2.544 1446513 ?-?-? 2.122 43.185 2.544 102380 ?-?-? 1.631 31.592 2.550 442483 M60HG3-CG-HG3 2.550 31.601 2.550 4740756 ?-?-? 1.865 31.601 2.550 475577 ?-?-? 2.800 31.601 2.551 78053 ?-?-? 5.325 31.638 2.551 59673 ?-?-? 4.819 31.614 2.552 176247 ?-?-? 1.223 31.960 2.561 135474 M25HG3-CG-HG3 2.584 31.974 2.569 16449639 M3HG2-CG-HG2 2.584 31.974 2.569 16449639 ?-?-? 4.554 32.081 2.570 206247 ?-?-? 2.091 32.122 2.570 922108 ?-?-? 4.274 32.036 2.574 95739 ?-?-? 1.220 31.709 2.575 130037 ?-?-? 5.070 33.018 2.636 176644 ?-?-? 4.225 31.801 2.638 522002 ?-?-? 1.824 31.832 2.638 46327 V16HB-CB-HB 2.639 31.796 2.639 9337155 ?-?-? 1.222 31.796 2.639 964165 ?-?-? 0.689 31.798 2.640 172805 C57HB2-CB-HB2 2.651 33.033 2.645 435265 ?-?-? 2.083 32.020 2.647 510688 M3HG3-CG-HG3 2.632 31.948 2.649 16243514 ?-?-? 2.473 38.494 2.697 30847 N50HB2-CB-HB2 2.705 38.557 2.697 1312215 ?-?-? 4.718 38.435 2.698 205928 ?-?-? 3.972 38.558 2.698 71898 ?-?-? 2.895 38.558 2.703 794790 ?-?-? 1.499 31.565 2.715 46509 ?-?-? 1.311 31.554 2.724 72996 ?-?-? 4.219 31.518 2.725 44886 ?-?-? 2.102 31.531 2.726 37430 ?-?-? 0.597 31.537 2.727 106526 ?-?-? 4.265 38.559 2.727 58947 ?-?-? 3.532 31.554 2.727 577498 C42HB2-CB-HB2 2.735 31.550 2.727 593306 ?-?-? 0.926 31.558 2.728 259885 ?-?-? 4.714 31.560 2.728 316524 ?-?-? 2.148 38.422 2.730 45442 N21QB-CB-QB 2.737 38.435 2.731 3404793 ?-?-? 4.826 38.415 2.732 387566 ?-?-? 8.756 32.614 2.740 68141 ?-?-? 3.236 32.557 2.743 452016 C35HB2-CB-HB2 2.735 32.554 2.743 435700 ?-?-? 4.932 32.554 2.743 246647 ?-?-? 2.522 38.222 2.756 44963 ?-?-? 4.829 43.165 2.761 345206 ?-?-? 2.133 43.179 2.761 83100 D56HB3-CB-HB3 2.760 43.166 2.761 1571668 ?-?-? 2.542 43.169 2.762 1206375 ?-?-? 2.114 30.820 2.763 50815 ?-?-? 1.510 30.812 2.764 87502 ?-?-? 0.595 30.823 2.764 140640 ?-?-? 0.934 30.794 2.765 281927 ?-?-? 3.397 30.798 2.766 641012 ?-?-? 1.294 30.845 2.766 54944 C15HB2-CB-HB2 2.759 30.796 2.766 645916 ?-?-? 4.185 30.805 2.767 236381 ?-?-? 4.711 30.791 2.769 46786 ?-?-? 5.774 30.840 2.770 45533 ?-?-? 4.193 38.536 2.910 62324 ?-?-? 3.971 28.221 2.911 193783 ?-?-? 4.718 38.543 2.912 329477 ?-?-? 2.704 38.541 2.912 850287 N50HB3-CB-HB3 2.910 38.552 2.912 1231747 ?-?-? 2.700 28.185 2.912 125202 ?-?-? 4.202 28.204 2.912 72156 ?-?-? 1.566 28.199 2.913 70588 C45HB2-CB-HB2 2.943 28.189 2.914 817619 ?-?-? 3.887 43.569 2.920 496689 ?-?-? 1.833 43.586 2.920 37444 ?-?-? 4.261 43.577 2.920 232784 ?-?-? 8.741 42.981 2.920 138283 ?-?-? 4.703 42.962 2.921 197426 ?-?-? 3.399 42.929 2.921 89321 ?-?-? 3.978 38.584 2.921 58493 ?-?-? 4.160 42.900 2.922 40295 ?-?-? 7.298 43.563 2.923 126943 ?-?-? 2.150 42.961 2.923 709071 D34HB3-CB-HB3 2.924 42.963 2.924 1207605 G61HA2-CA-HA2 2.922 43.533 2.925 456222 ?-?-? 2.189 43.541 2.926 38194 ?-?-? 7.226 42.930 2.927 80278 ?-?-? 6.735 43.523 2.931 40052 ?-?-? 4.156 40.683 2.953 131880 ?-?-? 7.215 40.674 2.958 242642 ?-?-? 3.400 40.669 2.959 362444 F59HB2-CB-HB2 2.970 40.650 2.964 416539 ?-?-? 2.145 40.650 2.968 57886 ?-?-? 2.723 30.941 2.975 49385 ?-?-? 4.266 30.981 2.975 54950 ?-?-? 4.640 30.875 2.975 236108 ?-?-? 7.017 30.923 2.976 95376 H11HB2-CB-HB2 3.021 30.896 2.976 1551118 ?-?-? 1.987 41.794 2.980 820265 ?-?-? 1.696 41.812 2.980 3073199 K44QE-CE-QE 2.978 41.813 2.980 82900192 K47QE-CE-QE 2.978 41.813 2.980 82900192 K31QE-CE-QE 2.978 41.813 2.980 82900192 ?-?-? 4.198 28.189 2.985 48096 ?-?-? 5.788 28.326 2.986 32166 ?-?-? 0.947 41.782 2.987 171790 C45HB3-CB-HB3 2.952 28.213 2.988 784187 ?-?-? 3.970 28.204 2.989 180702 ?-?-? 2.702 28.218 2.989 99694 ?-?-? 1.542 28.207 2.990 74791 ?-?-? 4.821 40.618 2.998 224937 ?-?-? 7.035 40.586 3.001 249700 F30HB2-CB-HB2 3.038 40.603 3.002 694423 ?-?-? 1.327 30.819 3.055 72711 H13QB-CB-QB 3.056 30.939 3.056 1221680 ?-?-? 7.012 30.939 3.056 83791 ?-?-? 7.033 40.611 3.091 235732 ?-?-? 4.821 40.608 3.091 218757 F30HB3-CB-HB3 3.047 40.610 3.091 716643 ?-?-? 4.281 30.719 3.097 54789 ?-?-? 4.660 30.909 3.099 368483 H11HB3-CB-HB3 3.069 30.864 3.100 2541432 ?-?-? 1.327 30.725 3.102 83973 ?-?-? 7.014 30.884 3.102 114937 ?-?-? 2.728 30.872 3.104 51903 ?-?-? 1.964 31.404 3.106 30897 ?-?-? 3.778 31.718 3.111 43613 ?-?-? 2.156 31.701 3.112 45346 C32QB-CB-QB 3.114 31.717 3.117 1415221 ?-?-? 1.277 31.691 3.118 93006 ?-?-? 3.509 31.685 3.119 52768 ?-?-? 9.140 31.783 3.120 133580 ?-?-? 0.910 31.719 3.120 253799 ?-?-? 8.748 31.765 3.120 63183 ?-?-? 4.135 31.722 3.121 81459 ?-?-? 4.346 31.720 3.123 211957 ?-?-? 2.898 43.088 3.150 330705 ?-?-? 2.018 43.143 3.152 103604 ?-?-? 4.275 43.127 3.152 293104 ?-?-? 1.533 43.100 3.153 1421048 R10QD-CD-QD 3.152 43.094 3.153 21974414 ?-?-? 1.714 43.097 3.153 954845 ?-?-? 1.714 43.097 3.153 954845 ?-?-? 1.441 43.447 3.157 473452 ?-?-? 1.796 43.515 3.178 492385 ?-?-? 3.995 43.482 3.181 236199 R46QD-CD-QD 3.184 43.514 3.183 3762302 ?-?-? 1.433 43.504 3.185 420691 ?-?-? 2.523 32.684 3.186 573118 ?-?-? 5.062 32.682 3.186 362727 C18HB3-CB-HB3 3.190 32.670 3.188 714899 C35HB3-CB-HB3 3.231 32.564 3.231 610682 ?-?-? 4.937 32.544 3.232 318608 ?-?-? 2.732 32.553 3.232 515498 ?-?-? 8.757 32.545 3.234 68326 ?-?-? 2.645 33.033 3.355 392206 ?-?-? 5.068 33.028 3.356 240522 C57HB3-CB-HB3 3.354 33.030 3.356 439145 ?-?-? 4.723 40.654 3.380 33696 ?-?-? 2.149 40.662 3.381 92817 ?-?-? 7.219 40.662 3.382 271464 F59HB3-CB-HB3 3.396 40.662 3.382 444181 ?-?-? 2.953 40.660 3.382 443107 ?-?-? 4.160 40.670 3.383 191543 ?-?-? 1.283 30.829 3.383 37731 ?-?-? 4.705 30.842 3.387 39728 ?-?-? 2.121 30.836 3.388 42757 ?-?-? 1.508 30.804 3.389 98971 ?-?-? 5.778 30.808 3.391 41239 ?-?-? 0.597 30.803 3.391 108281 ?-?-? 0.940 30.793 3.391 330109 C15HB3-CB-HB3 3.396 30.794 3.392 852554 ?-?-? 2.760 30.798 3.392 764664 ?-?-? 4.188 30.798 3.393 246918 ?-?-? 4.258 50.142 3.479 50156 P62HD2-CD-HD2 3.509 50.125 3.481 1997534 ?-?-? 0.850 50.135 3.481 255739 ?-?-? 1.816 50.131 3.481 599304 ?-?-? 4.642 50.133 3.482 280789 ?-?-? 2.412 50.125 3.482 79198 ?-?-? 6.822 50.127 3.483 83743 ?-?-? 2.961 32.717 3.484 96711 ?-?-? 1.605 50.176 3.485 58734 ?-?-? 7.224 32.730 3.486 59370 ?-?-? 2.195 50.111 3.486 88868 ?-?-? 4.727 32.727 3.487 148232 C54HB2-CB-HB2 3.508 32.727 3.487 916217 ?-?-? 4.307 32.702 3.488 67535 ?-?-? 0.908 32.758 3.489 128257 ?-?-? 4.195 32.714 3.490 66858 ?-?-? 1.037 64.805 3.493 46127 S40HB2-CB-HB2 3.506 64.817 3.493 932703 ?-?-? 4.182 64.796 3.493 72442 ?-?-? 0.837 64.807 3.493 88944 ?-?-? 3.625 64.818 3.493 829803 ?-?-? 1.309 64.830 3.493 148472 ?-?-? 0.604 64.812 3.493 222969 ?-?-? 5.118 64.832 3.493 240085 ?-?-? 4.943 64.799 3.494 58808 ?-?-? 3.097 64.880 3.495 40238 ?-?-? 0.599 31.559 3.533 104559 ?-?-? 2.734 31.557 3.535 668084 ?-?-? 0.917 31.555 3.535 258916 C42HB3-CB-HB3 3.533 31.559 3.536 697897 ?-?-? 4.713 31.555 3.536 395990 ?-?-? 1.504 31.547 3.536 63240 ?-?-? 0.906 32.757 3.537 123588 ?-?-? 4.212 31.510 3.538 38304 ?-?-? 1.330 31.546 3.538 67819 ?-?-? 4.194 32.737 3.538 76486 ?-?-? 4.727 32.742 3.538 162569 C54HB3-CB-HB3 3.510 32.734 3.539 881007 ?-?-? 2.955 32.742 3.540 106352 ?-?-? 2.099 31.526 3.540 53503 ?-?-? 4.315 32.761 3.540 79043 ?-?-? 7.210 32.722 3.540 60841 ?-?-? 2.189 50.129 3.542 58549 ?-?-? 1.597 50.087 3.543 55583 ?-?-? 4.255 50.170 3.544 41402 ?-?-? 2.409 50.121 3.545 54475 ?-?-? 6.821 50.146 3.545 73931 ?-?-? 4.641 50.140 3.546 235719 ?-?-? 1.816 50.132 3.547 479432 ?-?-? 0.850 50.124 3.547 177176 P62HD3-CD-HD3 3.515 50.133 3.548 1547096 ?-?-? 0.833 64.802 3.649 58099 S40HB3-CB-HB3 3.641 64.861 3.651 865197 ?-?-? 3.506 64.862 3.651 718073 ?-?-? 1.286 64.809 3.652 105465 ?-?-? 5.120 64.816 3.652 150339 ?-?-? 0.604 64.819 3.652 139327 ?-?-? 4.175 64.840 3.652 68353 ?-?-? 1.045 64.816 3.652 49493 ?-?-? 4.952 64.789 3.655 35213 ?-?-? 3.102 64.877 3.657 29732 ?-?-? 4.186 46.110 3.750 992545 G36HA2-CA-HA2 3.756 46.107 3.751 990692 ?-?-? 1.370 46.134 3.751 182270 ?-?-? 2.952 46.118 3.752 51098 ?-?-? 2.200 52.234 3.784 43252 ?-?-? 1.763 52.248 3.790 112284 ?-?-? 1.935 52.264 3.791 111847 ?-?-? 3.115 52.243 3.791 41026 ?-?-? 4.095 52.257 3.792 299665 P33HD2-CD-HD2 3.793 52.260 3.792 278046 ?-?-? 1.391 52.254 3.793 49112 ?-?-? 0.924 52.279 3.793 28681 ?-?-? 6.906 52.251 3.793 34940 ?-?-? 7.269 52.274 3.794 67743 ?-?-? 4.351 52.283 3.794 223621 ?-?-? 2.445 43.880 3.833 22260 ?-?-? 2.179 43.871 3.835 38962 ?-?-? 1.377 45.572 3.850 92514 ?-?-? 3.618 45.685 3.854 59804 G24HA2-CA-HA2 3.855 45.666 3.855 1976125 ?-?-? 4.131 63.465 3.855 216613 ?-?-? 4.011 45.666 3.855 1651142 S7QB-CB-QB 3.855 63.480 3.855 17157700 ?-?-? 2.136 46.116 3.865 62376 ?-?-? 1.747 46.060 3.866 116913 S5HB2-CB-HB2 3.893 63.690 3.871 23453032 ?-?-? 4.256 46.058 3.872 998321 G19HA2-CA-HA2 3.877 46.106 3.872 1054492 ?-?-? 4.455 63.713 3.873 957034 ?-?-? 2.411 43.506 3.883 45162 ?-?-? 2.183 43.549 3.883 35331 ?-?-? 7.300 43.574 3.884 183969 ?-?-? 4.260 43.565 3.884 322869 ?-?-? 2.919 43.563 3.885 653189 G61HA3-CA-HA3 3.888 43.541 3.885 971940 ?-?-? 6.721 43.571 3.886 78413 ?-?-? 4.482 46.012 3.897 34790 S26QB-CB-QB 3.884 63.480 3.897 20523510 ?-?-? 2.079 46.041 3.903 65184 ?-?-? 1.907 70.608 3.904 70824 ?-?-? 4.921 70.569 3.909 320173 T29HB-CB-HB 3.910 70.578 3.909 2874439 ?-?-? 1.047 70.577 3.909 799691 ?-?-? 2.237 70.529 3.910 78500 ?-?-? 4.273 45.957 3.935 861334 G58HA2-CA-HA2 3.937 45.935 3.936 906674 ?-?-? 1.902 45.946 3.938 116911 ?-?-? 2.051 45.951 3.951 76954 ?-?-? 1.439 59.118 3.951 197369 R46HA-CA-HA 3.954 59.120 3.951 1301827 ?-?-? 1.825 59.118 3.951 374753 S5HB3-CB-HB3 3.928 63.756 3.954 18937888 ?-?-? 4.466 63.740 3.954 785350 ?-?-? 3.171 59.128 3.955 89630 ?-?-? 2.654 59.094 3.956 39014 S43QB-CB-QB 3.970 62.625 3.964 10836686 ?-?-? 3.184 62.569 3.964 94338 S49QB-CB-QB 3.970 62.625 3.964 10836686 ?-?-? 1.744 62.595 3.964 122514 ?-?-? 1.904 62.616 3.965 118322 ?-?-? 4.715 62.590 3.966 103796 ?-?-? 2.981 62.589 3.967 74607 ?-?-? 2.181 65.356 3.968 125212 ?-?-? 2.939 65.319 3.968 419001 ?-?-? 2.697 65.331 3.969 116047 ?-?-? 2.025 65.327 3.969 206383 ?-?-? 4.191 65.303 3.969 96576 C45HA-CA-HA 3.972 65.314 3.969 1718177 ?-?-? 1.417 62.585 3.970 78337 G4HA2-CA-HA2 4.016 45.185 3.982 14621340 ?-?-? 3.620 45.706 4.006 48605 ?-?-? 1.385 45.624 4.009 84133 ?-?-? 3.855 45.666 4.009 1739929 G24HA3-CA-HA3 4.011 45.637 4.009 2054560 ?-?-? 4.717 61.518 4.020 31193 ?-?-? 3.167 61.762 4.022 206530 S43HA-CA-HA 4.008 61.751 4.023 2884829 ?-?-? 1.843 61.747 4.024 311632 ?-?-? 1.429 61.749 4.025 128790 G4HA3-CA-HA3 4.048 45.191 4.064 16288845 K47HA-CA-HA 4.069 58.616 4.067 2981002 ?-?-? 1.968 58.618 4.067 748864 ?-?-? 1.527 58.621 4.068 289222 ?-?-? 4.352 52.284 4.083 307775 ?-?-? 1.380 52.293 4.084 63897 ?-?-? 2.202 52.246 4.085 57242 ?-?-? 7.271 52.258 4.085 59538 ?-?-? 1.525 60.094 4.086 408304 ?-?-? 1.688 60.090 4.086 304411 ?-?-? 1.981 60.096 4.087 1162515 ?-?-? 3.113 52.219 4.087 66369 K44HA-CA-HA 4.090 60.098 4.087 3351412 P33HD3-CD-HD3 4.094 52.254 4.088 413540 ?-?-? 0.916 52.263 4.088 45844 ?-?-? 3.794 52.254 4.088 340538 ?-?-? 1.761 52.256 4.089 140052 ?-?-? 6.908 52.273 4.089 50721 ?-?-? 2.965 60.143 4.089 70998 ?-?-? 1.931 52.259 4.090 161255 ?-?-? 1.770 64.336 4.136 119007 ?-?-? 1.399 64.380 4.136 418617 ?-?-? 4.355 64.381 4.136 108084 P33HA-CA-HA 4.139 64.380 4.136 3326524 ?-?-? 1.933 64.411 4.136 218324 ?-?-? 8.718 64.291 4.136 30980 ?-?-? 2.210 64.386 4.136 761465 ?-?-? 3.766 64.436 4.138 49767 ?-?-? 7.263 64.346 4.139 33606 ?-?-? 1.627 65.119 4.154 27242 ?-?-? 7.221 60.371 4.156 318480 F59HA-CA-HA 4.157 60.395 4.157 2177271 S17HB2-CB-HB2 4.165 65.172 4.157 632468 ?-?-? 3.388 60.395 4.157 279854 ?-?-? 2.928 65.159 4.158 135805 ?-?-? 4.897 65.179 4.158 265518 ?-?-? 4.313 65.177 4.158 563818 ?-?-? 2.952 60.378 4.158 225527 ?-?-? 2.717 65.159 4.159 72475 ?-?-? 1.222 65.132 4.159 44906 ?-?-? 3.409 59.473 4.164 231172 ?-?-? 1.254 59.442 4.164 87873 C15HA-CA-HA 4.169 59.491 4.165 1300120 ?-?-? 5.762 59.462 4.166 190034 ?-?-? 2.759 59.467 4.166 269010 ?-?-? 0.604 59.476 4.166 197094 ?-?-? 0.855 59.504 4.167 104450 ?-?-? 1.548 59.522 4.167 61486 ?-?-? 0.695 51.692 4.173 64699 ?-?-? 2.952 46.084 4.176 58617 ?-?-? 3.522 51.632 4.176 56002 ?-?-? 1.222 51.653 4.177 186522 ?-?-? 4.728 51.666 4.177 281967 P55HD2-CD-HD2 4.206 51.668 4.177 470447 ?-?-? 2.118 51.665 4.177 331939 ?-?-? 2.414 51.679 4.179 75128 ?-?-? 3.758 46.112 4.180 1078952 G36HA3-CA-HA3 4.189 46.106 4.181 1260729 ?-?-? 0.904 51.675 4.181 108017 I39HA-CA-HA 4.185 60.301 4.182 2912270 ?-?-? 1.371 46.096 4.183 188927 ?-?-? 0.930 60.288 4.185 419788 ?-?-? 1.252 60.273 4.185 317413 ?-?-? 0.692 60.299 4.185 427825 Q37HA-CA-HA 4.196 55.981 4.192 2830629 ?-?-? 2.458 55.981 4.192 270624 ?-?-? 2.152 56.099 4.195 366178 ?-?-? 3.127 55.919 4.197 48170 ?-?-? 2.036 56.367 4.208 374590 Q48HA-CA-HA 4.211 56.352 4.208 3097372 ?-?-? 2.421 56.385 4.209 332941 ?-?-? 2.187 56.418 4.209 428303 ?-?-? 4.866 62.201 4.215 40815 ?-?-? 2.754 62.189 4.217 54815 ?-?-? 8.392 62.113 4.218 40077 I20HA-CA-HA 4.221 62.104 4.219 3084100 ?-?-? 2.122 62.102 4.219 785280 ?-?-? 0.955 62.103 4.219 770407 ?-?-? 1.510 62.109 4.219 778961 V16HA-CA-HA 4.225 64.241 4.225 3816126 ?-?-? 0.692 64.239 4.225 57427 ?-?-? 2.638 64.238 4.225 799476 ?-?-? 4.873 64.266 4.225 53050 ?-?-? 4.450 64.232 4.225 113500 ?-?-? 1.221 64.243 4.225 1178297 ?-?-? 2.118 64.234 4.225 80263 ?-?-? 1.815 57.985 4.239 74833 ?-?-? 3.995 57.979 4.242 366807 S49HA-CA-HA 4.243 57.968 4.242 1429206 P62HA-CA-HA 4.253 63.944 4.255 1291090 ?-?-? 2.919 63.900 4.256 377742 ?-?-? 3.519 63.875 4.256 84130 ?-?-? 3.885 63.937 4.256 352830 ?-?-? 2.190 63.889 4.257 290230 ?-?-? 6.719 63.906 4.257 204378 ?-?-? 1.812 63.896 4.257 134214 ?-?-? 7.300 63.915 4.257 116879 ?-?-? 2.411 63.899 4.257 352165 ?-?-? 2.030 56.658 4.258 1137358 ?-?-? 4.491 64.074 4.258 53007 ?-?-? 2.277 56.665 4.259 697069 E8HA-CA-HA 4.259 56.662 4.259 13716008 G19HA3-CA-HA3 4.256 46.058 4.259 1463716 ?-?-? 1.772 46.066 4.259 121921 ?-?-? 1.328 56.362 4.261 58301 ?-?-? 2.293 56.257 4.261 183386 ?-?-? 2.091 46.047 4.262 85434 G58HA3-CA-HA3 4.266 46.004 4.266 1642921 ?-?-? 3.904 46.013 4.266 1377811 ?-?-? 2.011 55.750 4.267 964243 ?-?-? 2.327 55.734 4.268 592645 Q9HA-CA-HA 4.269 55.819 4.268 12930973 R10HA-CA-HA 4.270 56.054 4.270 8561685 ?-?-? 3.083 53.054 4.270 53985 ?-?-? 1.715 56.054 4.270 1000745 ?-?-? 1.552 56.034 4.270 559766 ?-?-? 3.149 56.006 4.271 241526 A12HA-CA-HA 4.272 52.647 4.272 6245314 ?-?-? 3.079 52.647 4.272 56025 ?-?-? 1.279 52.725 4.273 1465505 ?-?-? 7.037 52.577 4.273 46243 ?-?-? 2.067 45.984 4.275 111892 A23HA-CA-HA 4.279 52.955 4.277 6366179 ?-?-? 1.397 53.132 4.280 1563904 ?-?-? 3.912 57.287 4.301 108354 ?-?-? 3.132 57.593 4.303 44646 ?-?-? 3.928 21.446 4.303 67524 ?-?-? 4.050 57.309 4.303 172843 E6HA-CA-HA 4.305 57.193 4.304 15629672 E38HA-CA-HA 4.305 57.193 4.304 15629672 ?-?-? 2.315 57.190 4.304 540265 ?-?-? 2.064 57.191 4.304 857178 ?-?-? 2.097 60.500 4.308 75409 ?-?-? 1.311 60.464 4.309 140947 I22HA-CA-HA 4.309 60.465 4.309 1598118 ?-?-? 1.905 60.483 4.310 248182 ?-?-? 3.791 57.608 4.310 78785 ?-?-? 0.834 60.476 4.310 429583 ?-?-? 0.600 60.487 4.310 116948 ?-?-? 2.565 60.415 4.313 59461 ?-?-? 1.594 65.216 4.323 42330 S17HB3-CB-HB3 4.314 65.175 4.324 537183 ?-?-? 4.166 65.169 4.325 493614 ?-?-? 4.895 65.158 4.325 192019 ?-?-? 2.937 65.174 4.325 132388 ?-?-? 2.716 65.181 4.326 55591 ?-?-? 3.505 51.668 4.328 59777 ?-?-? 1.222 65.150 4.328 39739 ?-?-? 4.728 51.662 4.329 330762 ?-?-? 2.417 51.670 4.329 94854 P55HD3-CD-HD3 4.307 51.678 4.330 585689 ?-?-? 2.114 51.665 4.330 397740 ?-?-? 0.910 51.672 4.330 161452 ?-?-? 1.230 51.668 4.332 158004 ?-?-? 0.697 51.645 4.333 69639 ?-?-? 1.557 57.299 4.338 95874 ?-?-? 2.236 57.326 4.339 178507 ?-?-? 1.839 57.321 4.340 462494 ?-?-? 1.347 57.313 4.340 159985 ?-?-? 9.129 57.383 4.342 78650 ?-?-? 0.921 57.470 4.343 160443 C32HA-CA-HA 4.346 57.525 4.346 920283 ?-?-? 3.795 57.553 4.346 239664 ?-?-? 4.096 57.525 4.346 307751 ?-?-? 6.934 57.572 4.346 54495 ?-?-? 3.117 57.505 4.347 224984 ?-?-? 4.609 52.446 4.355 224016 A2HA-CA-HA 4.357 52.468 4.357 21952238 ?-?-? 1.390 52.371 4.358 634423 ?-?-? 1.912 52.483 4.361 63162 ?-?-? 4.705 52.203 4.391 238796 A27HA-CA-HA 4.395 52.212 4.393 4934101 ?-?-? 1.326 52.215 4.393 1292077 ?-?-? 2.035 23.003 4.394 39335 S7HA-CA-HA 4.397 58.756 4.396 14563681 ?-?-? 1.721 58.779 4.396 75199 ?-?-? 3.879 58.806 4.396 1720222 ?-?-? 1.526 58.672 4.397 68124 ?-?-? 2.294 58.819 4.398 94257 ?-?-? 2.063 58.729 4.402 69434 ?-?-? 1.330 22.984 4.422 76899 S26HA-CA-HA 4.426 58.571 4.424 6026580 ?-?-? 1.360 58.677 4.425 58497 ?-?-? 3.908 58.570 4.425 1311916 ?-?-? 3.918 58.509 4.466 1529060 ?-?-? 4.718 58.469 4.466 315093 S5HA-CA-HA 4.466 58.470 4.467 19043994 ?-?-? 1.239 58.363 4.469 42861 ?-?-? 1.985 58.566 4.469 86618 ?-?-? 2.317 58.391 4.472 80465 ?-?-? 1.336 55.535 4.503 76739 ?-?-? 2.621 55.527 4.505 179118 ?-?-? 4.263 64.098 4.505 136341 ?-?-? 2.405 64.093 4.506 772089 ?-?-? 1.229 64.094 4.506 48244 ?-?-? 2.086 64.102 4.506 791860 P55HA-CA-HA 4.505 64.094 4.506 3186630 ?-?-? 2.094 55.540 4.507 654603 M3HA-CA-HA 4.506 55.571 4.507 19222396 ?-?-? 4.755 64.120 4.510 102758 ?-?-? 3.125 54.051 4.511 72507 ?-?-? 1.854 54.010 4.512 78513 ?-?-? 9.137 54.072 4.513 183341 ?-?-? 1.359 54.060 4.515 386090 ?-?-? 4.341 54.047 4.515 366699 ?-?-? 2.232 54.097 4.517 44148 K31HA-CA-HA 4.518 54.044 4.517 1030002 ?-?-? 3.749 54.023 4.520 34458 ?-?-? 3.912 51.912 4.550 37106 ?-?-? 1.399 51.927 4.552 1285727 A28HA-CA-HA 4.550 51.929 4.552 4775641 ?-?-? 3.924 55.227 4.563 79914 M25HA-CA-HA 4.567 55.238 4.565 4432531 ?-?-? 2.525 55.229 4.566 364099 ?-?-? 2.122 55.227 4.566 640708 ?-?-? 1.398 55.226 4.566 105210 ?-?-? 0.844 55.399 4.610 102473 L51HA-CA-HA 4.610 55.383 4.610 933274 ?-?-? 1.585 55.338 4.610 102681 ?-?-? 7.028 55.628 4.635 102661 ?-?-? 4.269 55.536 4.637 161438 ?-?-? 3.045 55.610 4.637 708498 H11HA-CA-HA 4.637 55.597 4.638 5813245 ?-?-? 1.619 55.484 4.640 376621 ?-?-? 1.285 55.603 4.640 75882 ?-?-? 3.515 55.436 4.641 335623 ?-?-? 0.853 55.478 4.641 375447 ?-?-? 7.001 55.408 4.685 119351 H13HA-CA-HA 4.685 55.408 4.685 3797265 ?-?-? 3.083 55.442 4.687 744031 ?-?-? 0.598 55.457 4.689 73477 ?-?-? 4.284 55.389 4.690 131078 ?-?-? 1.339 55.326 4.695 98272 ?-?-? 2.150 55.361 4.704 264110 D34HA-CA-HA 4.704 55.361 4.704 3783726 ?-?-? 2.928 55.356 4.705 293403 ?-?-? 2.125 58.268 4.713 42478 ?-?-? 3.981 58.241 4.715 63227 ?-?-? 2.734 58.250 4.716 534343 ?-?-? 1.334 58.255 4.716 301377 C42HA-CA-HA 4.715 58.249 4.717 2047068 ?-?-? 3.535 58.253 4.717 622102 ?-?-? 0.598 58.249 4.717 230717 ?-?-? 0.845 58.245 4.717 298570 ?-?-? 4.386 58.246 4.717 229535 ?-?-? 0.865 53.162 4.718 57392 ?-?-? 2.906 53.211 4.721 448807 ?-?-? 2.706 53.220 4.721 337894 N50HA-CA-HA 4.719 53.206 4.721 2817832 ?-?-? 2.422 57.185 4.725 36231 ?-?-? 4.202 57.208 4.727 383821 ?-?-? 4.302 57.203 4.727 359499 ?-?-? 0.692 57.273 4.728 53779 ?-?-? 3.512 57.224 4.728 222168 ?-?-? 2.115 57.214 4.728 164029 C54HA-CA-HA 4.725 57.202 4.728 607905 ?-?-? 0.907 57.216 4.728 222107 ?-?-? 1.228 57.229 4.729 120232 ?-?-? 6.823 57.189 4.733 36274 ?-?-? 1.855 53.370 4.810 435191 M60HA-CA-HA 4.807 53.362 4.810 1683984 ?-?-? 2.398 53.388 4.810 189806 ?-?-? 1.631 53.364 4.810 265094 ?-?-? 5.314 53.347 4.811 409879 ?-?-? 6.840 53.283 4.812 33260 ?-?-? 1.063 55.901 4.820 56836 ?-?-? 1.343 55.939 4.820 74100 ?-?-? 3.039 55.948 4.821 618915 F30HA-CA-HA 4.822 55.948 4.822 2021874 ?-?-? 7.037 55.973 4.822 199808 D56HA-CA-HA 4.828 56.423 4.829 3520236 ?-?-? 2.761 56.437 4.830 502680 ?-?-? 2.547 56.444 4.831 374901 ?-?-? 2.078 56.475 4.833 88469 ?-?-? 4.267 54.064 4.834 62400 ?-?-? 1.784 54.015 4.834 99301 ?-?-? 1.290 54.011 4.835 66598 ?-?-? 2.128 54.015 4.835 181538 ?-?-? 2.741 54.002 4.835 592519 ?-?-? 3.038 53.962 4.835 46315 ?-?-? 1.492 54.028 4.835 41459 ?-?-? 0.898 53.981 4.836 66034 ?-?-? 5.021 54.011 4.836 491408 N21HA-CA-HA 4.834 54.002 4.836 1883948 ?-?-? 6.843 56.182 4.873 89979 ?-?-? 1.223 56.139 4.876 93400 Y52HA-CA-HA 4.871 56.174 4.876 968269 ?-?-? 2.791 56.169 4.878 361871 ?-?-? 1.220 60.539 4.900 118994 S17HA-CA-HA 4.897 60.549 4.900 1938108 ?-?-? 4.169 60.540 4.901 372034 ?-?-? 4.301 60.560 4.902 304187 ?-?-? 2.763 60.630 4.903 81754 ?-?-? 1.387 61.717 4.920 42058 ?-?-? 7.046 61.763 4.920 40159 ?-?-? 3.643 61.751 4.920 28179 ?-?-? 5.123 61.757 4.921 293237 ?-?-? 3.497 61.730 4.921 40147 T29HA-CA-HA 4.921 61.754 4.921 1513321 ?-?-? 3.911 61.765 4.922 262946 ?-?-? 1.048 61.755 4.922 388384 C35HA-CA-HA 4.927 59.255 4.927 967116 ?-?-? 3.236 59.256 4.928 310694 ?-?-? 2.742 59.258 4.929 228364 ?-?-? 8.752 59.285 4.930 81751 ?-?-? 4.246 53.828 5.027 64239 ?-?-? 1.771 53.889 5.027 333664 ?-?-? 2.131 53.880 5.027 218192 Q14HA-CA-HA 5.025 53.883 5.027 1516384 ?-?-? 4.859 53.888 5.028 399688 ?-?-? 0.865 53.866 5.029 120714 ?-?-? 2.744 53.877 5.029 86377 ?-?-? 1.287 53.869 5.031 82835 ?-?-? 0.951 59.073 5.064 40436 ?-?-? 3.185 59.116 5.068 501176 C18HA-CA-HA 5.066 59.059 5.068 1791966 ?-?-? 2.527 59.118 5.069 427304 C57HA-CA-HA 5.071 58.796 5.071 1450165 ?-?-? 3.348 58.796 5.071 276857 ?-?-? 2.938 59.112 5.073 51627 ?-?-? 4.239 59.119 5.074 60772 ?-?-? 0.631 57.749 5.110 57712 ?-?-? 1.045 57.724 5.115 107535 ?-?-? 1.307 57.716 5.115 56507 ?-?-? 3.504 57.728 5.116 224865 ?-?-? 4.938 57.733 5.118 309066 S40HA-CA-HA 5.118 57.728 5.118 1071393 ?-?-? 3.906 57.819 5.118 42324 ?-?-? 2.399 52.912 5.309 45725 ?-?-? 1.814 52.986 5.315 339324 ?-?-? 4.806 52.982 5.315 275096 E53HA-CA-HA 5.315 52.979 5.316 851264 ?-?-? 6.840 53.036 5.317 35322 ?-?-? 2.054 53.005 5.317 129655 ?-?-? 1.232 54.387 5.760 160725 ?-?-? 0.855 54.390 5.760 46454 ?-?-? 2.716 54.382 5.760 120491 ?-?-? 1.561 54.389 5.761 418462 ?-?-? 1.766 54.387 5.761 222448 ?-?-? 4.171 54.382 5.761 227528 R41HA-CA-HA 5.762 54.392 5.762 1212426 ?-?-? 3.430 54.378 5.762 46426 ?-?-? 0.619 54.406 5.762 88531 ?-?-? 5.091 54.407 5.763 22899 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . aliased 13297.872 Hz . . . 4465.23 . . 34500 1 2 . . C 13 C . aliased 8474.576 Hz . . . 6270.87 . . 34500 1 3 . . H 1 H . aliased 10526.315 Hz . . . 4465.23 . . 34500 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 34500 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 18 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aromatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 Data Height ?-?-? 6.701 117.678 6.704 3452548 ?-?-? 6.328 117.599 6.701 68265 ?-?-? 6.829 117.674 6.703 881462 ?-?-? 7.206 117.665 6.704 124526 ?-?-? 4.254 117.640 6.701 157722 ?-?-? 3.866 117.697 6.705 49761 ?-?-? 3.778 117.696 6.710 42236 ?-?-? 3.525 117.646 6.704 70454 ?-?-? 2.936 117.555 6.698 90733 ?-?-? 2.798 117.685 6.699 66743 ?-?-? 2.392 117.596 6.701 111520 ?-?-? 2.187 117.623 6.701 56009 ?-?-? 1.804 117.645 6.699 76756 ?-?-? 0.908 117.637 6.702 149570 ?-?-? 0.677 117.663 6.706 43465 ?-?-? 1.210 117.695 6.706 45586 ?-?-? 7.030 119.956 7.033 8883633 ?-?-? 6.916 119.972 7.034 274345 ?-?-? 8.582 119.998 7.022 38494 ?-?-? 8.399 119.951 7.039 55200 ?-?-? 7.162 119.993 7.034 146893 ?-?-? 4.982 119.863 7.031 61407 ?-?-? 4.666 119.911 7.030 92193 ?-?-? 4.257 119.955 7.029 66091 ?-?-? 3.091 119.938 7.028 174856 ?-?-? 2.991 119.986 7.037 125653 ?-?-? 1.283 119.856 7.022 64052 ?-?-? 2.050 119.955 7.035 34158 ?-?-? 0.911 129.175 6.331 32743 ?-?-? 0.667 129.171 6.319 40061 ?-?-? 6.330 129.120 6.332 584657 ?-?-? 6.243 129.417 6.239 20987 ?-?-? 6.893 129.108 6.333 194694 ?-?-? 7.248 129.642 7.245 1744686 ?-?-? 3.868 129.563 7.249 47254 ?-?-? 2.938 129.760 7.245 39540 ?-?-? 1.741 129.607 7.246 50288 ?-?-? 7.020 130.687 6.895 815497 ?-?-? 6.894 130.683 6.896 2983370 ?-?-? 6.329 130.679 6.895 327794 ?-?-? 8.994 130.472 6.893 37846 ?-?-? 8.571 130.858 6.892 36184 ?-?-? 4.336 130.634 6.895 61698 ?-?-? 4.074 130.695 6.900 43786 ?-?-? 3.750 130.784 6.900 29402 ?-?-? 3.728 130.905 6.903 27494 ?-?-? 3.096 130.729 6.896 44549 ?-?-? 2.687 130.688 6.894 77064 ?-?-? 2.607 130.936 6.944 22212 ?-?-? 1.768 130.644 6.899 65212 ?-?-? 1.582 130.678 6.897 86785 ?-?-? 0.907 130.678 6.895 137687 ?-?-? 0.674 130.631 6.894 95406 ?-?-? 7.308 131.182 7.313 3304253 ?-?-? 6.699 131.164 7.313 105086 ?-?-? 3.864 131.217 7.315 107015 ?-?-? 3.780 131.183 7.312 93939 ?-?-? 4.127 131.155 7.309 48696 ?-?-? 3.367 131.150 7.318 45582 ?-?-? 2.931 131.180 7.315 131249 ?-?-? 2.195 131.166 7.317 37889 ?-?-? 1.922 131.232 7.316 58635 ?-?-? 1.751 131.184 7.313 111168 ?-?-? 1.401 131.108 7.316 41422 ?-?-? 7.203 132.244 7.203 2824041 ?-?-? 6.700 132.249 7.203 170597 ?-?-? 9.262 132.241 7.201 48160 ?-?-? 4.152 132.279 7.203 171366 ?-?-? 3.775 132.145 7.205 80671 ?-?-? 3.512 132.287 7.200 86278 ?-?-? 3.370 132.255 7.203 222884 ?-?-? 2.945 132.269 7.202 270910 ?-?-? 2.152 132.291 7.202 89718 ?-?-? 1.749 132.256 7.204 41946 ?-?-? 0.906 132.270 7.203 38058 ?-?-? 7.023 132.554 7.025 4346120 ?-?-? 6.898 132.555 7.026 984317 ?-?-? 6.327 132.556 7.025 85969 ?-?-? 8.247 132.491 7.027 95183 ?-?-? 9.001 132.512 7.024 141165 ?-?-? 4.933 132.512 7.023 64048 ?-?-? 4.821 132.556 7.025 133231 ?-?-? 4.334 132.617 7.022 60665 ?-?-? 3.064 132.555 7.025 328391 ?-?-? 3.005 132.555 7.026 309796 ?-?-? 1.766 132.532 7.030 47990 ?-?-? 1.027 132.472 7.024 127156 ?-?-? 0.914 132.573 7.026 115578 ?-?-? 0.674 132.548 7.024 61184 ?-?-? 1.380 132.504 7.023 72900 ?-?-? 6.829 133.493 6.831 3895238 ?-?-? 6.703 133.497 6.832 1097190 ?-?-? 8.078 133.501 6.826 113414 ?-?-? 9.769 133.489 6.829 46470 ?-?-? 5.288 133.421 6.830 52614 ?-?-? 4.265 133.553 6.831 63797 ?-?-? 3.525 133.437 6.830 108298 ?-?-? 2.779 133.497 6.830 418275 ?-?-? 1.801 133.464 6.828 69703 ?-?-? 1.573 133.592 6.833 47746 ?-?-? 1.202 133.505 6.832 142827 ?-?-? 0.908 133.451 6.831 161060 ?-?-? 0.667 133.440 6.829 69583 ?-?-? 7.969 137.900 7.970 4474692 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . aliased 6313.131 Hz . . . 3290.8 . . 34500 2 2 . . C 13 C-aromatic . aliased 5000 Hz . . . 21910.4 . . 34500 2 3 . . H 1 H-aromatic . aliased 8403.361 Hz . . . 3290.8 . . 34500 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 34500 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 19 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 Data Height ?-?-? 4.278 120.184 9.014 1792268 ?-?-? 9.981 123.720 9.005 826580 ?-?-? 8.191 110.013 8.755 520086 ?-?-? 4.968 128.214 8.465 3476169 ?-?-? 0.620 112.819 8.046 882782 ?-?-? 3.045 128.201 8.464 1165097 ?-?-? 2.745 128.200 8.466 1244479 ?-?-? 1.892 128.212 8.464 2381124 ?-?-? 0.324 114.720 8.711 726008 ?-?-? 0.824 128.219 8.466 4188517 ?-?-? 0.579 128.242 8.467 1292329 ?-?-? 3.216 116.179 8.374 561340 ?-?-? 4.793 126.539 7.389 2328709 ?-?-? 4.161 126.562 7.389 10518961 ?-?-? 3.397 126.577 7.392 1134603 ?-?-? 2.943 126.502 7.389 956571 ?-?-? 2.543 126.577 7.386 1878828 ?-?-? 2.379 126.506 7.385 1713170 ?-?-? 1.859 126.548 7.388 2930919 ?-?-? 1.629 126.564 7.389 4847366 ?-?-? 3.350 116.238 8.402 537509 ?-?-? 4.975 125.713 8.368 7903526 ?-?-? 4.413 125.717 8.369 10037109 ?-?-? 3.911 125.725 8.368 2525506 ?-?-? 2.133 125.590 8.358 911034 ?-?-? 1.319 125.716 8.369 7631953 ?-?-? 9.002 124.758 8.095 9347382 ?-?-? 8.710 124.746 8.096 4686637 ?-?-? 8.331 124.739 8.095 2542700 ?-?-? 7.561 116.179 8.401 530840 ?-?-? 4.958 124.819 8.096 1230347 ?-?-? 4.699 124.728 8.091 1380955 ?-?-? 4.035 124.752 8.096 13403906 ?-?-? 3.525 124.733 8.096 2437302 ?-?-? 2.957 124.744 8.096 2368538 ?-?-? 2.727 124.720 8.095 1877155 ?-?-? 1.988 124.743 8.096 22040666 ?-?-? 0.943 124.787 8.094 1018231 ?-?-? 8.596 124.602 8.352 1406604 ?-?-? 8.392 116.221 8.400 15710397 ?-?-? 4.972 124.601 8.349 8227703 ?-?-? 4.636 124.605 8.350 10607790 ?-?-? 4.274 124.576 8.350 4912216 ?-?-? 3.070 124.610 8.349 4019950 ?-?-? 1.271 124.605 8.350 13341203 ?-?-? 8.634 116.187 8.376 530637 ?-?-? 8.318 123.248 8.575 1528920 ?-?-? 6.983 123.342 8.574 964705 ?-?-? 5.751 123.203 8.574 2034957 ?-?-? 5.107 123.231 8.574 11185504 ?-?-? 4.183 123.223 8.575 1585738 ?-?-? 3.503 123.244 8.574 2739421 ?-?-? 1.785 123.241 8.574 2644697 ?-?-? 1.496 123.225 8.573 3898798 ?-?-? 1.038 123.225 8.572 1448983 ?-?-? 0.615 123.236 8.574 2130833 ?-?-? 8.113 116.034 8.372 825475 ?-?-? 4.819 121.886 9.052 5479714 ?-?-? 4.497 121.898 9.053 2519913 ?-?-? 4.309 121.874 9.052 3514391 ?-?-? 3.498 121.901 9.053 1645619 ?-?-? 2.756 121.891 9.053 5120859 ?-?-? 2.538 121.875 9.053 8728588 ?-?-? 2.099 121.877 9.052 6431578 ?-?-? 8.432 121.609 8.075 1779507 ?-?-? 8.354 121.607 8.075 1913768 ?-?-? 8.652 116.225 8.402 610952 ?-?-? 4.971 121.628 8.077 1188032 ?-?-? 4.702 121.609 8.076 10354706 ?-?-? 3.523 121.606 8.076 1170556 ?-?-? 2.905 121.617 8.076 2298365 ?-?-? 2.699 121.602 8.074 1837838 ?-?-? 1.634 121.607 8.076 13286898 ?-?-? 0.861 121.614 8.075 4709896 ?-?-? 8.279 116.468 7.812 628383 ?-?-? 5.778 121.428 8.401 939077 ?-?-? 4.974 121.404 8.399 14813551 ?-?-? 4.515 121.367 8.398 1499759 ?-?-? 4.261 121.399 8.400 30525960 ?-?-? 3.900 121.450 8.402 1235818 ?-?-? 2.321 121.388 8.400 10353389 ?-?-? 1.982 121.388 8.400 21798892 ?-?-? 4.015 116.524 7.810 1843803 ?-?-? 8.396 121.279 8.635 1244845 ?-?-? 8.044 121.267 8.633 2268135 ?-?-? 7.225 121.389 8.634 1426636 ?-?-? 4.704 121.308 8.635 4938788 ?-?-? 4.353 121.288 8.630 1413682 ?-?-? 4.124 121.329 8.634 3700212 ?-?-? 3.765 121.312 8.635 2969741 ?-?-? 3.371 121.262 8.637 1273131 ?-?-? 3.132 121.334 8.635 1744794 ?-?-? 2.920 121.317 8.635 6181040 ?-?-? 2.161 121.316 8.635 8550470 ?-?-? 1.944 121.382 8.637 1264734 ?-?-? 1.746 121.294 8.635 2077696 ?-?-? 1.399 121.310 8.636 2957478 ?-?-? 2.180 116.510 7.812 2323876 ?-?-? 4.975 120.759 8.400 7502622 ?-?-? 4.635 120.782 8.398 2245212 ?-?-? 4.265 120.774 8.400 6885706 ?-?-? 3.022 120.750 8.399 3080022 ?-?-? 2.263 120.690 8.396 915626 ?-?-? 2.000 120.714 8.401 1278023 ?-?-? 1.709 120.793 8.399 2158381 ?-?-? 1.518 120.724 8.399 1267143 ?-?-? 9.010 119.841 8.161 1296944 ?-?-? 8.566 119.843 8.162 2965765 ?-?-? 1.986 116.523 7.811 4997745 ?-?-? 5.011 119.841 8.161 4189564 ?-?-? 4.684 119.840 8.162 11718749 ?-?-? 3.082 119.836 8.162 4898824 ?-?-? 2.099 119.811 8.162 3247481 ?-?-? 1.795 119.846 8.162 7500057 ?-?-? 1.265 119.797 8.162 1881778 ?-?-? 9.089 119.822 8.272 10862478 ?-?-? 3.070 116.569 7.809 558231 ?-?-? 8.057 119.828 8.272 11998400 ?-?-? 5.063 119.824 8.271 3707838 ?-?-? 4.257 119.841 8.272 5528512 ?-?-? 3.877 119.827 8.273 2371692 ?-?-? 3.384 119.830 8.272 3667787 ?-?-? 2.745 119.838 8.274 2304653 ?-?-? 2.515 119.812 8.273 3169887 ?-?-? 2.085 119.670 8.266 908788 ?-?-? 1.526 119.798 8.273 1025785 ?-?-? 1.215 119.816 8.272 1967586 ?-?-? 0.948 119.845 8.272 1509129 ?-?-? 2.033 117.118 8.557 599111 ?-?-? 8.047 119.253 8.740 10152589 ?-?-? 4.925 119.263 8.740 4447300 ?-?-? 4.701 119.257 8.740 3056530 ?-?-? 4.166 119.295 8.739 2611540 ?-?-? 3.756 119.245 8.740 2497431 ?-?-? 2.898 119.242 8.740 8776837 ?-?-? 2.154 119.252 8.739 5908494 ?-?-? 1.362 119.277 8.739 1311021 ?-?-? 2.538 117.100 8.555 596990 ?-?-? 8.349 117.975 8.580 1809830 ?-?-? 8.176 117.987 8.579 2630651 ?-?-? 4.972 117.970 8.579 6833603 ?-?-? 4.683 117.971 8.580 4444841 ?-?-? 4.274 117.972 8.580 9659191 ?-?-? 3.074 117.966 8.581 5986067 ?-?-? 1.273 117.967 8.580 5426488 ?-?-? 4.971 117.157 8.557 3102486 ?-?-? 4.539 117.176 8.560 1264151 ?-?-? 3.912 117.227 8.559 1464973 ?-?-? 10.021 114.773 8.713 960256 ?-?-? 4.836 117.810 8.066 1163437 ?-?-? 8.101 114.814 8.715 3014101 ?-?-? 4.972 114.823 8.713 2708181 ?-?-? 4.707 114.804 8.714 8166921 ?-?-? 4.409 114.827 8.714 1245267 ?-?-? 3.983 114.801 8.715 11763769 ?-?-? 3.525 114.804 8.714 5299712 ?-?-? 2.729 114.797 8.715 3544383 ?-?-? 1.980 114.791 8.717 1101046 ?-?-? 1.355 114.794 8.714 1222164 ?-?-? 0.843 114.834 8.714 1558533 ?-?-? 4.964 117.906 8.288 824679 ?-?-? 4.975 111.227 8.651 14885650 ?-?-? 4.503 111.233 8.651 4401778 ?-?-? 4.033 111.235 8.651 4890447 ?-?-? 2.109 111.219 8.654 1195172 ?-?-? 7.909 117.980 8.585 608926 ?-?-? 8.467 109.937 8.753 952864 ?-?-? 4.975 109.916 8.750 5806367 ?-?-? 4.283 109.911 8.750 6552319 ?-?-? 3.983 109.905 8.751 3966049 ?-?-? 3.869 109.896 8.752 4222524 ?-?-? 1.392 109.915 8.752 3505020 ?-?-? 8.811 116.072 8.376 1187976 ?-?-? 8.376 116.127 8.375 40184972 ?-?-? 4.973 116.161 8.399 17641656 ?-?-? 4.973 116.123 8.376 20809256 ?-?-? 4.445 116.158 8.400 2480967 ?-?-? 4.325 116.121 8.375 9468972 ?-?-? 3.990 116.159 8.401 5840513 ?-?-? 3.888 116.122 8.376 7708676 ?-?-? 2.303 116.164 8.376 1552418 ?-?-? 2.069 116.104 8.375 2807931 ?-?-? 2.065 117.952 8.581 578517 ?-?-? 6.996 117.974 8.585 934615 ?-?-? 7.460 130.754 9.771 923758 ?-?-? 6.800 130.753 9.763 1317636 ?-?-? 6.953 119.275 8.738 611014 ?-?-? 2.721 119.297 8.739 4900035 ?-?-? 4.218 130.738 9.769 1195328 ?-?-? 3.502 130.748 9.767 7912013 ?-?-? 2.946 130.770 9.766 1081059 ?-?-? 2.053 130.756 9.767 2036858 ?-?-? 1.831 130.763 9.766 3278111 ?-?-? 0.910 130.764 9.768 1067297 ?-?-? 10.033 129.057 9.111 1202331 ?-?-? 3.184 119.252 8.740 5838966 ?-?-? 8.592 129.038 9.110 1369136 ?-?-? 8.299 128.990 9.107 960671 ?-?-? 5.760 129.046 9.106 2417196 ?-?-? 4.176 129.021 9.109 17200318 ?-?-? 3.418 128.988 9.106 1630954 ?-?-? 2.637 129.034 9.109 7290811 ?-?-? 1.774 128.963 9.110 945473 ?-?-? 1.564 129.004 9.110 1282629 ?-?-? 1.219 129.027 9.109 17152898 ?-?-? 0.940 129.014 9.109 962987 ?-?-? 0.644 129.064 9.112 1988076 ?-?-? 9.162 119.296 8.743 975046 ?-?-? 8.692 127.347 9.139 3020131 ?-?-? 8.050 127.335 9.136 1298189 ?-?-? 6.994 127.359 9.137 964640 ?-?-? 4.490 127.343 9.139 13290967 ?-?-? 3.762 127.355 9.138 2073753 ?-?-? 3.110 127.345 9.139 13067563 ?-?-? 2.463 127.348 9.139 1134020 ?-?-? 2.179 127.324 9.141 979552 ?-?-? 2.000 127.364 9.139 1293450 ?-?-? 1.320 127.346 9.139 5431499 ?-?-? 0.920 127.348 9.138 3996720 ?-?-? 1.395 119.264 8.207 806258 ?-?-? 8.618 126.430 8.983 2332905 ?-?-? 7.008 126.425 8.982 1599427 ?-?-? 4.866 126.478 8.978 1162745 ?-?-? 4.323 126.418 8.981 16555508 ?-?-? 3.081 126.416 8.982 1193111 ?-?-? 2.227 126.412 8.980 2107902 ?-?-? 1.830 126.405 8.980 3806322 ?-?-? 1.563 126.406 8.980 1318841 ?-?-? 1.284 126.414 8.980 4559364 ?-?-? 0.987 126.430 8.982 8614808 ?-?-? 0.678 126.424 8.980 2488187 ?-?-? 9.000 122.789 8.344 1840172 ?-?-? 8.735 122.864 8.345 1003284 ?-?-? 8.587 122.721 8.326 2381775 ?-?-? 8.331 122.708 8.329 88975056 ?-?-? 8.078 122.714 8.343 4723692 ?-?-? 4.981 122.718 8.327 6337630 ?-?-? 4.394 122.715 8.326 16244064 ?-?-? 4.240 122.708 8.346 9361991 ?-?-? 3.877 122.780 8.348 3055990 ?-?-? 3.388 122.705 8.344 5091106 ?-?-? 3.156 122.617 8.346 1261783 ?-?-? 2.747 122.712 8.344 3712884 ?-?-? 2.490 122.674 8.350 1160029 ?-?-? 2.112 122.727 8.344 12185505 ?-?-? 1.751 122.760 8.342 1183455 ?-?-? 1.373 122.711 8.326 24101420 ?-?-? 0.946 122.719 8.344 13338156 ?-?-? 8.651 122.667 8.385 906028 ?-?-? 8.639 122.745 8.376 1068907 ?-?-? 4.314 119.279 8.208 876664 ?-?-? 8.150 122.622 8.406 1346584 ?-?-? 8.150 122.527 8.398 1476558 ?-?-? 7.991 122.690 8.380 1133230 ?-?-? 4.975 122.538 8.399 11239417 ?-?-? 4.502 122.569 8.402 922337 ?-?-? 4.265 122.548 8.399 25331818 ?-?-? 3.139 122.504 8.400 1417502 ?-?-? 2.019 122.561 8.398 5480211 ?-?-? 1.704 122.544 8.399 13106646 ?-?-? 9.000 122.112 8.444 1636787 ?-?-? 8.738 119.282 8.205 850704 ?-?-? 4.826 122.060 8.445 12764289 ?-?-? 4.285 122.138 8.445 4564649 ?-?-? 3.106 122.062 8.444 1489084 ?-?-? 2.744 122.172 8.445 4195546 ?-?-? 2.112 122.214 8.439 1837641 ?-?-? 1.884 122.062 8.445 4814210 ?-?-? 1.293 122.072 8.445 5996327 ?-?-? 0.843 122.068 8.446 7584827 ?-?-? 0.607 122.092 8.445 2238782 ?-?-? 9.777 120.694 8.116 1097115 ?-?-? 8.353 120.662 8.112 970507 ?-?-? 3.460 119.933 8.158 606670 ?-?-? 6.819 120.706 8.114 2488353 ?-?-? 5.289 120.709 8.112 2442623 ?-?-? 4.853 120.728 8.115 10525863 ?-?-? 2.777 120.713 8.114 7550082 ?-?-? 2.006 120.713 8.114 1614627 ?-?-? 1.795 120.722 8.114 9412898 ?-?-? 1.208 120.722 8.113 3671938 ?-?-? 0.878 120.739 8.114 985210 ?-?-? 3.647 119.844 8.159 613872 ?-?-? 7.019 120.212 8.245 1779962 ?-?-? 4.820 120.253 8.243 6565921 ?-?-? 4.514 120.281 8.244 2021541 ?-?-? 3.022 120.237 8.243 4807799 ?-?-? 1.425 120.236 8.244 5198095 ?-?-? 9.275 120.164 9.009 1678823 ?-?-? 2.747 119.807 8.162 748166 ?-?-? 7.894 120.197 9.011 9915205 ?-?-? 5.072 120.189 9.012 3268198 ?-?-? 4.823 120.183 9.012 2880216 ?-?-? 4.507 120.118 9.012 1035664 ?-?-? 10.017 119.586 9.087 603085 ?-?-? 3.939 120.179 9.013 2022551 ?-?-? 3.460 120.185 9.011 4072074 ?-?-? 2.708 120.195 9.011 6170282 ?-?-? 2.568 120.189 9.011 7613131 ?-?-? 2.089 120.221 9.011 1346547 ?-?-? 8.289 119.543 7.972 1512412 ?-?-? 0.590 119.939 8.169 824774 ?-?-? 4.059 119.553 7.970 3091256 ?-?-? 1.952 119.551 7.968 5594507 ?-?-? 1.704 119.569 7.965 1248735 ?-?-? 1.520 119.528 7.970 1208370 ?-?-? 9.001 117.899 8.288 4909364 ?-?-? 4.263 119.874 8.162 1420162 ?-?-? 7.988 117.885 8.288 5060872 ?-?-? 3.988 117.891 8.287 8226751 ?-?-? 3.147 117.915 8.287 1946351 ?-?-? 2.949 117.877 8.288 4413167 ?-?-? 1.807 117.886 8.288 10831205 ?-?-? 1.463 117.886 8.288 3597624 ?-?-? 1.199 120.240 8.243 1833940 ?-?-? 4.972 116.540 7.809 935287 ?-?-? 4.186 116.521 7.808 2961786 ?-?-? 2.517 116.524 7.813 2035562 ?-?-? 8.998 115.935 8.206 1691483 ?-?-? 4.652 120.695 8.112 971905 ?-?-? 4.937 115.981 8.204 5874711 ?-?-? 4.543 115.968 8.204 16111960 ?-?-? 3.908 115.966 8.204 7642061 ?-?-? 1.387 115.965 8.204 7987485 ?-?-? 1.042 115.954 8.204 5318668 ?-?-? 8.714 112.810 8.042 15202568 ?-?-? 4.194 112.857 8.043 12606861 ?-?-? 3.760 112.829 8.042 12961323 ?-?-? 3.114 112.812 8.042 11022089 ?-?-? 1.341 112.844 8.042 2426558 ?-?-? 9.747 111.033 7.465 1077727 ?-?-? 8.078 111.134 7.467 3267206 ?-?-? 7.031 120.703 8.401 717290 ?-?-? 7.231 111.128 7.467 2307967 ?-?-? 6.766 111.051 7.468 1176940 ?-?-? 5.295 111.102 7.466 2886135 ?-?-? 4.793 111.103 7.466 16221035 ?-?-? 4.249 111.120 7.467 2002626 ?-?-? 3.882 111.099 7.466 5293578 ?-?-? 2.936 111.108 7.467 5647822 ?-?-? 2.536 111.116 7.466 1037719 ?-?-? 2.388 111.104 7.467 1592188 ?-?-? 1.849 111.083 7.465 3770076 ?-?-? 1.622 111.106 7.467 2494839 ?-?-? 0.852 111.161 7.464 1378035 ?-?-? 9.996 124.819 8.997 1383922 ?-?-? 9.002 124.803 9.001 69069568 ?-?-? 8.253 124.807 8.999 3793084 ?-?-? 7.021 124.832 9.002 3139594 ?-?-? 4.963 124.789 9.001 16062473 ?-?-? 4.604 124.948 8.996 2228048 ?-?-? 4.195 124.762 9.000 5034193 ?-?-? 3.902 124.833 9.000 4427942 ?-?-? 3.392 124.724 9.000 7669558 ?-?-? 3.038 124.824 8.999 3922358 ?-?-? 2.756 124.715 9.000 7590332 ?-?-? 2.102 124.789 8.998 3014020 ?-?-? 1.769 124.772 9.002 5194935 ?-?-? 1.508 124.762 9.000 1981721 ?-?-? 1.310 124.780 9.000 2797451 ?-?-? 1.004 124.814 9.001 7708006 ?-?-? 0.600 124.705 9.002 2688316 ?-?-? 9.135 123.216 8.691 2594664 ?-?-? 5.878 120.713 8.400 803215 ?-?-? 8.439 123.254 8.692 973480 ?-?-? 8.045 123.234 8.691 5006718 ?-?-? 5.134 123.374 8.654 918904 ?-?-? 4.194 123.250 8.690 10083512 ?-?-? 3.757 123.239 8.691 2992138 ?-?-? 3.102 123.327 8.655 1724535 ?-?-? 3.113 123.237 8.691 11854148 ?-?-? 2.756 123.249 8.688 1478012 ?-?-? 2.471 123.246 8.691 7876799 ?-?-? 2.121 123.244 8.690 11939119 ?-?-? 1.305 123.359 8.652 1290877 ?-?-? 1.345 123.271 8.690 1122450 ?-?-? 0.911 123.259 8.690 1511921 ?-?-? 1.582 117.835 8.063 1890331 ?-?-? 7.606 121.277 8.643 1595942 ?-?-? 9.064 127.353 10.004 1937806 ?-?-? 5.758 127.368 10.006 9393600 ?-?-? 4.703 127.354 10.006 2918845 ?-?-? 4.177 127.395 10.007 2127066 ?-?-? 3.516 127.367 10.006 3601810 ?-?-? 2.949 127.362 10.007 2340247 ?-?-? 2.733 127.371 10.007 6877202 ?-?-? 1.775 127.382 10.005 2250983 ?-?-? 1.552 127.374 10.005 3293422 ?-?-? 1.246 127.451 10.003 1359496 ?-?-? 0.874 127.359 10.004 1810541 ?-?-? 0.597 127.348 10.006 2072465 ?-?-? 1.239 121.373 8.395 682100 ?-?-? 9.016 126.247 9.259 1453576 ?-?-? 7.210 126.239 9.257 1930241 ?-?-? 4.173 126.213 9.258 3521158 ?-?-? 3.451 126.211 9.259 7506898 ?-?-? 2.953 126.214 9.260 4764801 ?-?-? 3.990 121.589 8.079 738122 ?-?-? 8.297 123.777 9.003 4041593 ?-?-? 8.094 123.749 9.002 5841231 ?-?-? 3.991 123.756 9.002 5670859 ?-?-? 2.955 123.749 9.002 9036599 ?-?-? 2.003 123.750 9.002 7224118 ?-?-? 1.709 123.754 9.000 1673609 ?-?-? 1.442 123.803 9.002 1788745 ?-?-? 9.003 123.266 8.648 1578281 ?-?-? 0.921 121.929 9.056 1030568 ?-?-? 8.403 123.311 8.650 1265612 ?-?-? 8.258 123.210 8.646 986278 ?-?-? 7.928 123.279 8.650 1316608 ?-?-? 6.994 123.355 8.650 960982 ?-?-? 4.912 123.265 8.648 992827 ?-?-? 4.200 123.311 8.649 23160592 ?-?-? 2.450 123.311 8.650 4996676 ?-?-? 2.205 123.324 8.649 7814592 ?-?-? 1.850 123.307 8.649 17194492 ?-?-? 1.551 123.323 8.651 1307742 ?-?-? 1.001 123.261 8.650 1179839 ?-?-? 7.897 121.895 9.056 2517478 ?-?-? 8.392 123.010 8.815 1477545 ?-?-? 4.972 123.009 8.813 22707988 ?-?-? 4.463 123.007 8.813 8291475 ?-?-? 3.934 123.012 8.813 3857348 ?-?-? 2.314 123.012 8.813 3406163 ?-?-? 2.024 123.004 8.813 7171219 ?-?-? 1.998 122.818 8.374 16200467 ?-?-? 7.050 122.734 8.439 902365 ?-?-? 4.825 122.729 8.437 5489636 ?-?-? 4.221 122.710 8.437 24461704 ?-?-? 2.742 122.709 8.438 21311880 ?-?-? 2.115 122.708 8.438 9371518 ?-?-? 1.509 122.719 8.438 14723764 ?-?-? 0.950 122.708 8.438 8952469 ?-?-? 9.019 120.210 8.589 1063448 ?-?-? 2.277 122.821 8.373 7698192 ?-?-? 5.093 120.169 8.586 1753456 ?-?-? 4.177 120.163 8.586 10103955 ?-?-? 3.632 120.157 8.587 3391885 ?-?-? 1.235 120.159 8.586 3956086 ?-?-? 0.987 120.162 8.586 2419174 ?-?-? 0.674 120.149 8.587 3615812 ?-?-? 4.975 122.813 8.374 18877704 ?-?-? 8.275 119.559 9.087 7834905 ?-?-? 8.054 119.566 9.088 2331047 ?-?-? 5.785 119.569 9.087 1397343 ?-?-? 4.897 119.563 9.089 3641852 ?-?-? 4.208 119.564 9.089 7282079 ?-?-? 3.400 119.502 9.088 921742 ?-?-? 2.936 119.578 9.089 985969 ?-?-? 2.664 119.572 9.089 2188482 ?-?-? 1.579 119.594 9.086 1450167 ?-?-? 1.220 119.559 9.088 8557731 ?-?-? 0.930 119.479 9.091 906780 ?-?-? 8.976 122.692 8.441 970420 ?-?-? 4.974 119.285 8.208 5099549 ?-?-? 4.559 119.303 8.207 1985520 ?-?-? 3.981 119.317 8.206 1901271 ?-?-? 2.527 119.283 8.209 2522566 ?-?-? 2.054 119.290 8.207 2816591 ?-?-? 9.129 112.876 8.045 3138731 ?-?-? 9.060 113.066 8.053 4083732 ?-?-? 8.295 113.040 8.054 14327252 ?-?-? 8.053 112.933 8.048 56308272 ?-?-? 5.044 113.039 8.053 2456087 ?-?-? 4.939 112.931 8.044 2477300 ?-?-? 3.387 113.027 8.054 5472992 ?-?-? 2.751 113.035 8.051 3272511 ?-?-? 2.502 113.082 8.053 1545049 ?-?-? 2.140 112.944 8.047 2752519 ?-?-? 1.750 113.042 8.051 1679313 ?-?-? 0.940 112.973 8.054 2185124 ?-?-? 4.493 112.294 7.885 996901 ?-?-? 2.085 112.305 7.879 1268951 ?-?-? 2.413 112.063 7.800 970000 ?-?-? 8.350 122.597 8.345 72167080 ?-?-? 4.974 120.349 8.744 14898672 ?-?-? 4.363 120.367 8.744 3304542 ?-?-? 2.582 120.346 8.745 967742 ?-?-? 2.069 120.343 8.744 2569303 ?-?-? 1.405 120.359 8.745 1156354 ?-?-? 9.015 130.772 9.771 635968 ?-?-? 2.705 123.206 8.574 890349 ?-?-? 7.889 130.786 9.767 887171 ?-?-? 2.393 130.738 9.769 685064 ?-?-? 2.120 128.957 9.114 853626 ?-?-? 9.769 126.267 9.264 1605206 ?-?-? 7.891 126.210 9.260 2614214 ?-?-? 3.936 126.208 9.262 1693252 ?-?-? 10.562 124.820 8.094 729968 ?-?-? 10.269 125.159 8.096 410143 ?-?-? 9.998 124.769 8.098 697045 ?-?-? 4.984 123.636 9.002 792045 ?-?-? 4.079 124.123 8.094 1586290 ?-?-? 3.549 124.153 8.093 424588 ?-?-? 1.976 124.145 8.050 457454 ?-?-? 10.020 123.227 8.573 795279 ?-?-? 8.375 122.811 8.373 114423568 ?-?-? 4.601 123.318 8.574 863326 ?-?-? 7.466 117.898 8.075 832930 ?-?-? 6.827 117.788 8.076 712423 ?-?-? 4.616 117.826 8.066 4133086 ?-?-? 3.499 117.801 8.068 1008016 ?-?-? 2.803 117.946 8.075 735335 ?-?-? 0.843 117.817 8.065 1250402 ?-?-? 7.000 123.186 8.694 722336 ?-?-? 0.612 114.890 8.714 554308 ?-?-? 3.462 123.729 9.001 606952 ?-?-? 9.757 112.267 7.894 1426956 ?-?-? 9.257 112.254 7.890 3587057 ?-?-? 9.021 112.248 7.890 11121020 ?-?-? 5.059 112.253 7.889 1834626 ?-?-? 4.279 112.244 7.890 8171948 ?-?-? 3.939 112.248 7.890 9856067 ?-?-? 3.491 112.248 7.890 5497600 ?-?-? 2.722 112.241 7.892 1489496 ?-?-? 2.595 112.250 7.891 1416089 ?-?-? 1.357 124.771 8.097 2930056 ?-?-? 8.477 112.051 7.808 1998458 ?-?-? 8.220 111.911 7.807 1208390 ?-?-? 4.966 112.026 7.806 3865612 ?-?-? 4.251 112.019 7.806 12871918 ?-?-? 3.984 112.032 7.807 5872181 ?-?-? 2.160 112.025 7.807 2866696 ?-?-? 2.017 112.037 7.806 3883997 ?-?-? 0.821 109.918 8.748 670515 ?-?-? 7.016 128.180 8.465 767028 ?-?-? 8.606 127.375 10.006 753388 ?-?-? 4.240 127.329 9.139 3201364 ?-?-? 1.555 127.335 9.139 2359895 ?-?-? 9.267 126.554 7.391 672004 ?-?-? 2.109 126.180 9.255 834711 ?-?-? 1.690 124.751 8.096 3119735 ?-?-? 1.510 124.761 8.095 4080871 M3H-N-H 8.741 120.341 8.744 10316249 G4H-N-H 8.649 111.224 8.651 21515364 E6H-N-H 8.813 123.010 8.813 43031080 Q9H-N-H 8.400 121.396 8.400 126471568 R10H-N-H 8.410 122.554 8.392 62482584 H11H-N-H 8.400 120.756 8.400 11542105 A12H-N-H 8.352 124.598 8.350 26776144 H13H-N-H 8.579 117.969 8.581 17582612 Q14H-N-H 8.165 119.834 8.162 50860444 V16H-N-H 9.106 129.020 9.109 32793192 S17H-N-H 9.092 119.562 9.088 45189408 C18H-N-H 8.275 119.835 8.272 37807092 N21H-N-H 8.436 122.708 8.437 65128032 I22H-N-H 8.446 122.086 8.445 37029532 A23H-N-H 8.464 128.206 8.466 49680632 A23HA-N-H 4.295 128.202 8.466 15212043 A23QB-N-H 1.391 128.204 8.466 17776814 G24H-A23N-H 8.726 128.224 8.465 1069079 G24H-N-H 8.751 109.909 8.751 5871816 M25H-A23N-H 8.208 128.192 8.464 1006499 M25H-N-H 8.209 119.304 8.207 7712815 S26H-N-H 8.572 117.119 8.553 465133 A27H-N-H 8.366 125.708 8.368 14863103 T29H-N-H 8.209 115.959 8.204 57542820 K31H-N-H 8.245 120.219 8.243 24656924 C32H-N-H 9.140 127.344 9.139 32590456 D34H-N-H 8.642 121.318 8.635 48790536 C35H-N-H 8.727 119.249 8.740 52589224 Q37H-N-H 8.688 123.242 8.691 54782472 E38H-N-H 8.649 123.310 8.649 68314920 I39H-N-H 8.984 126.418 8.981 37728496 S40H-N-H 8.586 120.160 8.586 26191510 R41H-N-H 8.575 123.236 8.574 34209504 C42H-N-H 10.010 127.367 10.006 22999188 S43H-N-H 8.715 114.803 8.714 23778340 K44H-N-H 8.101 124.750 8.095 69797232 C45H-N-H 9.003 123.757 9.002 34734200 R46H-N-H 8.289 117.890 8.288 33225846 K47H-N-H 7.973 119.569 7.969 11634852 Q48H-N-H 7.816 116.532 7.811 16918616 S49H-N-H 7.811 112.020 7.806 54125500 L51H-N-H 8.080 121.605 8.076 37846536 Y52H-N-H 8.073 117.824 8.067 10696329 E53H-N-H 8.118 120.720 8.114 39486616 E53H-C54N-H 8.122 130.729 9.767 763567 E53HA-C54N-H 5.295 130.756 9.767 8328361 C54H-N-H 9.770 130.752 9.767 21745370 C54HA-N-H 4.747 130.752 9.768 3846596 D56H-N-H 9.048 121.880 9.053 54504948 C57H-N-H 9.020 120.196 9.011 47690544 G58H-N-H 7.892 112.249 7.890 34171980 F59H-C54N-H 9.257 130.747 9.769 1137968 F59H-N-H 9.259 126.210 9.259 18254908 M60H-N-H 7.392 126.566 7.389 26873836 G61H-N-H 7.466 111.104 7.466 46488736 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . aliased 13297.872 Hz . . . 4465.23 . . 34500 3 2 . . N 15 N . aliased 2214.424 Hz . . . 13297.872 . . 34500 3 3 . . H 1 HN . aliased 11400.653 Hz . . . 4465.23 . . 34500 3 stop_ save_