data_30313 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30313 _Entry.Title ; SOLUTION NMR STRUCTURE OF SIGLEC-5 BINDING DOMAIN FROM STREPTOCOCCAL BETA PROTEIN ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-26 _Entry.Accession_date 2017-06-26 _Entry.Last_release_date 2017-08-04 _Entry.Original_release_date 2017-08-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Eletsky A. . . . 30313 2 C. Chen C. . . . 30313 3 J. Fong J. J. . . 30313 4 V. Nizet V. . . . 30313 5 A. Varki A. . . . 30313 6 J. Prestegard J. H. . . 30313 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BETA ANTIGEN' . 30313 'IGA-FC RECEPTOR' . 30313 'PROTEIN BINDING' . 30313 'THREE-HELIX BUNDLE' . 30313 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30313 spectral_peak_list 3 30313 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 436 30313 '15N chemical shifts' 123 30313 '1H chemical shifts' 722 30313 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-06-21 . original BMRB . 30313 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5WAH 'BMRB Entry Tracking System' 30313 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30313 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; SOLUTION NMR STRUCTURE OF SIGLEC-5 BINDING DOMAIN FROM STREPTOCOCCAL BETA PROTEIN ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Eletsky A. . . . 30313 1 2 C. Chen C. . . . 30313 1 3 J. Fong J. J. . . 30313 1 4 V. Nizet V. . . . 30313 1 5 A. Varki A. . . . 30313 1 6 J. Prestegard J. H. . . 30313 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30313 _Assembly.ID 1 _Assembly.Name 'IgA FC receptor' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30313 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30313 _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 ; GVEKTAGETSATDTGKREKQ LQQWKNNLKNDVDNTILSHE QKNEFKTKIDETNDSDALLE LENQFNETNRLLHIKQHEEV EKDKKAKQQKTLKQSDTKV ; _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 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 92-189' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11513.662 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'B antigen' na 30313 1 'Beta antigen' na 30313 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30313 1 2 . VAL . 30313 1 3 . GLU . 30313 1 4 . LYS . 30313 1 5 . THR . 30313 1 6 . ALA . 30313 1 7 . GLY . 30313 1 8 . GLU . 30313 1 9 . THR . 30313 1 10 . SER . 30313 1 11 . ALA . 30313 1 12 . THR . 30313 1 13 . ASP . 30313 1 14 . THR . 30313 1 15 . GLY . 30313 1 16 . LYS . 30313 1 17 . ARG . 30313 1 18 . GLU . 30313 1 19 . LYS . 30313 1 20 . GLN . 30313 1 21 . LEU . 30313 1 22 . GLN . 30313 1 23 . GLN . 30313 1 24 . TRP . 30313 1 25 . LYS . 30313 1 26 . ASN . 30313 1 27 . ASN . 30313 1 28 . LEU . 30313 1 29 . LYS . 30313 1 30 . ASN . 30313 1 31 . ASP . 30313 1 32 . VAL . 30313 1 33 . ASP . 30313 1 34 . ASN . 30313 1 35 . THR . 30313 1 36 . ILE . 30313 1 37 . LEU . 30313 1 38 . SER . 30313 1 39 . HIS . 30313 1 40 . GLU . 30313 1 41 . GLN . 30313 1 42 . LYS . 30313 1 43 . ASN . 30313 1 44 . GLU . 30313 1 45 . PHE . 30313 1 46 . LYS . 30313 1 47 . THR . 30313 1 48 . LYS . 30313 1 49 . ILE . 30313 1 50 . ASP . 30313 1 51 . GLU . 30313 1 52 . THR . 30313 1 53 . ASN . 30313 1 54 . ASP . 30313 1 55 . SER . 30313 1 56 . ASP . 30313 1 57 . ALA . 30313 1 58 . LEU . 30313 1 59 . LEU . 30313 1 60 . GLU . 30313 1 61 . LEU . 30313 1 62 . GLU . 30313 1 63 . ASN . 30313 1 64 . GLN . 30313 1 65 . PHE . 30313 1 66 . ASN . 30313 1 67 . GLU . 30313 1 68 . THR . 30313 1 69 . ASN . 30313 1 70 . ARG . 30313 1 71 . LEU . 30313 1 72 . LEU . 30313 1 73 . HIS . 30313 1 74 . ILE . 30313 1 75 . LYS . 30313 1 76 . GLN . 30313 1 77 . HIS . 30313 1 78 . GLU . 30313 1 79 . GLU . 30313 1 80 . VAL . 30313 1 81 . GLU . 30313 1 82 . LYS . 30313 1 83 . ASP . 30313 1 84 . LYS . 30313 1 85 . LYS . 30313 1 86 . ALA . 30313 1 87 . LYS . 30313 1 88 . GLN . 30313 1 89 . GLN . 30313 1 90 . LYS . 30313 1 91 . THR . 30313 1 92 . LEU . 30313 1 93 . LYS . 30313 1 94 . GLN . 30313 1 95 . SER . 30313 1 96 . ASP . 30313 1 97 . THR . 30313 1 98 . LYS . 30313 1 99 . VAL . 30313 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 30313 1 . VAL 2 2 30313 1 . GLU 3 3 30313 1 . LYS 4 4 30313 1 . THR 5 5 30313 1 . ALA 6 6 30313 1 . GLY 7 7 30313 1 . GLU 8 8 30313 1 . THR 9 9 30313 1 . SER 10 10 30313 1 . ALA 11 11 30313 1 . THR 12 12 30313 1 . ASP 13 13 30313 1 . THR 14 14 30313 1 . GLY 15 15 30313 1 . LYS 16 16 30313 1 . ARG 17 17 30313 1 . GLU 18 18 30313 1 . LYS 19 19 30313 1 . GLN 20 20 30313 1 . LEU 21 21 30313 1 . GLN 22 22 30313 1 . GLN 23 23 30313 1 . TRP 24 24 30313 1 . LYS 25 25 30313 1 . ASN 26 26 30313 1 . ASN 27 27 30313 1 . LEU 28 28 30313 1 . LYS 29 29 30313 1 . ASN 30 30 30313 1 . ASP 31 31 30313 1 . VAL 32 32 30313 1 . ASP 33 33 30313 1 . ASN 34 34 30313 1 . THR 35 35 30313 1 . ILE 36 36 30313 1 . LEU 37 37 30313 1 . SER 38 38 30313 1 . HIS 39 39 30313 1 . GLU 40 40 30313 1 . GLN 41 41 30313 1 . LYS 42 42 30313 1 . ASN 43 43 30313 1 . GLU 44 44 30313 1 . PHE 45 45 30313 1 . LYS 46 46 30313 1 . THR 47 47 30313 1 . LYS 48 48 30313 1 . ILE 49 49 30313 1 . ASP 50 50 30313 1 . GLU 51 51 30313 1 . THR 52 52 30313 1 . ASN 53 53 30313 1 . ASP 54 54 30313 1 . SER 55 55 30313 1 . ASP 56 56 30313 1 . ALA 57 57 30313 1 . LEU 58 58 30313 1 . LEU 59 59 30313 1 . GLU 60 60 30313 1 . LEU 61 61 30313 1 . GLU 62 62 30313 1 . ASN 63 63 30313 1 . GLN 64 64 30313 1 . PHE 65 65 30313 1 . ASN 66 66 30313 1 . GLU 67 67 30313 1 . THR 68 68 30313 1 . ASN 69 69 30313 1 . ARG 70 70 30313 1 . LEU 71 71 30313 1 . LEU 72 72 30313 1 . HIS 73 73 30313 1 . ILE 74 74 30313 1 . LYS 75 75 30313 1 . GLN 76 76 30313 1 . HIS 77 77 30313 1 . GLU 78 78 30313 1 . GLU 79 79 30313 1 . VAL 80 80 30313 1 . GLU 81 81 30313 1 . LYS 82 82 30313 1 . ASP 83 83 30313 1 . LYS 84 84 30313 1 . LYS 85 85 30313 1 . ALA 86 86 30313 1 . LYS 87 87 30313 1 . GLN 88 88 30313 1 . GLN 89 89 30313 1 . LYS 90 90 30313 1 . THR 91 91 30313 1 . LEU 92 92 30313 1 . LYS 93 93 30313 1 . GLN 94 94 30313 1 . SER 95 95 30313 1 . ASP 96 96 30313 1 . THR 97 97 30313 1 . LYS 98 98 30313 1 . VAL 99 99 30313 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 30313 _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 . 1311 organism . 'Streptococcus agalactiae' 'Streptococcus agalactiae' . . Bacteria . Streptococcus agalactiae . . . . . . . . . . . bag . 30313 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 30313 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli BL21(DE3) . . plasmid . . pET-15b . . . 30313 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30313 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.45 mM [U-13C; U-15N] IgA-Fc Receptor, 20 mM sodium phosphate, 4 uM DSS, 0.01 % sodium azide, 100 mM sodium chloride, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DSS 'natural abundance' . . . . . . 4 . . uM . . . . 30313 1 2 'IgA-Fc Receptor' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.45 . . mM . . . . 30313 1 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 30313 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30313 1 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30313 1 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 30313 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 130 . mM 30313 1 pH 6.5 . pH 30313 1 pressure 1 . bar 30313 1 temperature 298 . K 30313 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30313 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30313 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30313 1 'peak picking' 30313 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30313 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 30313 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30313 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30313 _Software.ID 3 _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' . . 30313 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30313 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30313 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version 8.9 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30313 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30313 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30313 _Software.ID 5 _Software.Type . _Software.Name VNMRJ _Software.Version 4.2A _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30313 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30313 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 30313 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '3MM CRYOGENIC PROBE' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _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 30313 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details '5MM CRYOGENIC PROBE' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30313 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details '5MM CRYOGENIC PROBE' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 30313 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details '5MM CRYOGENIC PROBE' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _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 30313 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Agilent DD2 . 600 . . . 30313 1 2 NMR_spectrometer_2 Varian VNMRS . 600 . . . 30313 1 3 NMR_spectrometer_3 Agilent DD2 . 900 . . . 30313 1 4 NMR_spectrometer_4 Agilent DD2 . 800 . . . 30313 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 30313 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30313 1 2 '2D 1H-13C CT-HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30313 1 3 '2D 1H-13C CT-HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30313 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30313 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30313 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 30313 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30313 1 8 '3D HCCH-TOCSY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30313 1 9 '3D HCCH-COSY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 30313 1 10 '3D HCCH-COSY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 30313 1 11 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30313 1 12 '3D (H)CA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30313 1 13 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 30313 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 30313 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 30313 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30313 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 30313 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 30313 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30313 1 2 '2D 1H-13C CT-HSQC aliphatic' . . . 30313 1 3 '2D 1H-13C CT-HSQC aromatic' . . . 30313 1 4 '3D HNCO' . . . 30313 1 5 '3D CBCA(CO)NH' . . . 30313 1 6 '3D 1H-15N NOESY' . . . 30313 1 7 '3D HNCACB' . . . 30313 1 8 '3D HCCH-TOCSY aliphatic' . . . 30313 1 9 '3D HCCH-COSY aromatic' . . . 30313 1 10 '3D HCCH-COSY aliphatic' . . . 30313 1 11 '3D HBHA(CO)NH' . . . 30313 1 12 '3D (H)CA(CO)NH' . . . 30313 1 13 '3D 1H-13C NOESY' . . . 30313 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL HA H 1 4.166 0.020 . 1 . . . . A 2 VAL HA . 30313 1 2 . 1 1 2 2 VAL HB H 1 2.099 0.020 . 1 . . . . A 2 VAL HB . 30313 1 3 . 1 1 2 2 VAL HG11 H 1 0.932 0.020 . 2 . . . . A 2 VAL HG11 . 30313 1 4 . 1 1 2 2 VAL HG12 H 1 0.932 0.020 . 2 . . . . A 2 VAL HG12 . 30313 1 5 . 1 1 2 2 VAL HG13 H 1 0.932 0.020 . 2 . . . . A 2 VAL HG13 . 30313 1 6 . 1 1 2 2 VAL HG21 H 1 0.939 0.020 . 2 . . . . A 2 VAL HG21 . 30313 1 7 . 1 1 2 2 VAL HG22 H 1 0.939 0.020 . 2 . . . . A 2 VAL HG22 . 30313 1 8 . 1 1 2 2 VAL HG23 H 1 0.939 0.020 . 2 . . . . A 2 VAL HG23 . 30313 1 9 . 1 1 2 2 VAL C C 13 176.300 0.400 . 1 . . . . A 2 VAL C . 30313 1 10 . 1 1 2 2 VAL CA C 13 62.242 0.400 . 1 . . . . A 2 VAL CA . 30313 1 11 . 1 1 2 2 VAL CB C 13 32.474 0.400 . 1 . . . . A 2 VAL CB . 30313 1 12 . 1 1 2 2 VAL CG1 C 13 20.043 0.400 . 2 . . . . A 2 VAL CG1 . 30313 1 13 . 1 1 2 2 VAL CG2 C 13 20.922 0.400 . 2 . . . . A 2 VAL CG2 . 30313 1 14 . 1 1 3 3 GLU H H 1 8.661 0.020 . 1 . . . . A 3 GLU H . 30313 1 15 . 1 1 3 3 GLU HA H 1 4.309 0.020 . 1 . . . . A 3 GLU HA . 30313 1 16 . 1 1 3 3 GLU HB2 H 1 1.931 0.020 . 2 . . . . A 3 GLU HB2 . 30313 1 17 . 1 1 3 3 GLU HB3 H 1 2.038 0.020 . 2 . . . . A 3 GLU HB3 . 30313 1 18 . 1 1 3 3 GLU HG2 H 1 2.254 0.020 . 2 . . . . A 3 GLU HG2 . 30313 1 19 . 1 1 3 3 GLU HG3 H 1 2.297 0.020 . 2 . . . . A 3 GLU HG3 . 30313 1 20 . 1 1 3 3 GLU C C 13 176.400 0.400 . 1 . . . . A 3 GLU C . 30313 1 21 . 1 1 3 3 GLU CA C 13 56.380 0.400 . 1 . . . . A 3 GLU CA . 30313 1 22 . 1 1 3 3 GLU CB C 13 29.928 0.400 . 1 . . . . A 3 GLU CB . 30313 1 23 . 1 1 3 3 GLU CG C 13 35.892 0.400 . 1 . . . . A 3 GLU CG . 30313 1 24 . 1 1 3 3 GLU N N 15 124.716 0.400 . 1 . . . . A 3 GLU N . 30313 1 25 . 1 1 4 4 LYS H H 1 8.461 0.020 . 1 . . . . A 4 LYS H . 30313 1 26 . 1 1 4 4 LYS HA H 1 4.380 0.020 . 1 . . . . A 4 LYS HA . 30313 1 27 . 1 1 4 4 LYS HB2 H 1 1.769 0.020 . 2 . . . . A 4 LYS HB2 . 30313 1 28 . 1 1 4 4 LYS HB3 H 1 1.849 0.020 . 2 . . . . A 4 LYS HB3 . 30313 1 29 . 1 1 4 4 LYS HG2 H 1 1.409 0.020 . 2 . . . . A 4 LYS HG2 . 30313 1 30 . 1 1 4 4 LYS HG3 H 1 1.466 0.020 . 2 . . . . A 4 LYS HG3 . 30313 1 31 . 1 1 4 4 LYS HD2 H 1 1.685 0.020 . 2 . . . . A 4 LYS HD2 . 30313 1 32 . 1 1 4 4 LYS HD3 H 1 1.685 0.020 . 2 . . . . A 4 LYS HD3 . 30313 1 33 . 1 1 4 4 LYS HE2 H 1 2.992 0.020 . 2 . . . . A 4 LYS HE2 . 30313 1 34 . 1 1 4 4 LYS HE3 H 1 2.992 0.020 . 2 . . . . A 4 LYS HE3 . 30313 1 35 . 1 1 4 4 LYS C C 13 176.791 0.400 . 1 . . . . A 4 LYS C . 30313 1 36 . 1 1 4 4 LYS CA C 13 56.195 0.400 . 1 . . . . A 4 LYS CA . 30313 1 37 . 1 1 4 4 LYS CB C 13 32.965 0.400 . 1 . . . . A 4 LYS CB . 30313 1 38 . 1 1 4 4 LYS CG C 13 24.588 0.400 . 1 . . . . A 4 LYS CG . 30313 1 39 . 1 1 4 4 LYS CD C 13 28.852 0.400 . 1 . . . . A 4 LYS CD . 30313 1 40 . 1 1 4 4 LYS CE C 13 41.978 0.400 . 1 . . . . A 4 LYS CE . 30313 1 41 . 1 1 4 4 LYS N N 15 123.018 0.400 . 1 . . . . A 4 LYS N . 30313 1 42 . 1 1 5 5 THR H H 1 8.225 0.020 . 1 . . . . A 5 THR H . 30313 1 43 . 1 1 5 5 THR HA H 1 4.330 0.020 . 1 . . . . A 5 THR HA . 30313 1 44 . 1 1 5 5 THR HB H 1 4.239 0.020 . 1 . . . . A 5 THR HB . 30313 1 45 . 1 1 5 5 THR HG21 H 1 1.209 0.020 . 1 . . . . A 5 THR HG21 . 30313 1 46 . 1 1 5 5 THR HG22 H 1 1.209 0.020 . 1 . . . . A 5 THR HG22 . 30313 1 47 . 1 1 5 5 THR HG23 H 1 1.209 0.020 . 1 . . . . A 5 THR HG23 . 30313 1 48 . 1 1 5 5 THR C C 13 174.470 0.400 . 1 . . . . A 5 THR C . 30313 1 49 . 1 1 5 5 THR CA C 13 61.555 0.400 . 1 . . . . A 5 THR CA . 30313 1 50 . 1 1 5 5 THR CB C 13 69.798 0.400 . 1 . . . . A 5 THR CB . 30313 1 51 . 1 1 5 5 THR CG2 C 13 21.449 0.400 . 1 . . . . A 5 THR CG2 . 30313 1 52 . 1 1 5 5 THR N N 15 115.556 0.400 . 1 . . . . A 5 THR N . 30313 1 53 . 1 1 6 6 ALA H H 1 8.423 0.020 . 1 . . . . A 6 ALA H . 30313 1 54 . 1 1 6 6 ALA HA H 1 4.337 0.020 . 1 . . . . A 6 ALA HA . 30313 1 55 . 1 1 6 6 ALA HB1 H 1 1.418 0.020 . 1 . . . . A 6 ALA HB1 . 30313 1 56 . 1 1 6 6 ALA HB2 H 1 1.418 0.020 . 1 . . . . A 6 ALA HB2 . 30313 1 57 . 1 1 6 6 ALA HB3 H 1 1.418 0.020 . 1 . . . . A 6 ALA HB3 . 30313 1 58 . 1 1 6 6 ALA C C 13 178.200 0.400 . 1 . . . . A 6 ALA C . 30313 1 59 . 1 1 6 6 ALA CA C 13 52.641 0.400 . 1 . . . . A 6 ALA CA . 30313 1 60 . 1 1 6 6 ALA CB C 13 19.061 0.400 . 1 . . . . A 6 ALA CB . 30313 1 61 . 1 1 6 6 ALA N N 15 126.437 0.400 . 1 . . . . A 6 ALA N . 30313 1 62 . 1 1 7 7 GLY H H 1 8.363 0.020 . 1 . . . . A 7 GLY H . 30313 1 63 . 1 1 7 7 GLY HA2 H 1 3.957 0.020 . 2 . . . . A 7 GLY HA2 . 30313 1 64 . 1 1 7 7 GLY HA3 H 1 3.957 0.020 . 2 . . . . A 7 GLY HA3 . 30313 1 65 . 1 1 7 7 GLY C C 13 174.291 0.400 . 1 . . . . A 7 GLY C . 30313 1 66 . 1 1 7 7 GLY CA C 13 45.060 0.400 . 1 . . . . A 7 GLY CA . 30313 1 67 . 1 1 7 7 GLY N N 15 108.114 0.400 . 1 . . . . A 7 GLY N . 30313 1 68 . 1 1 8 8 GLU H H 1 8.273 0.020 . 1 . . . . A 8 GLU H . 30313 1 69 . 1 1 8 8 GLU HA H 1 4.376 0.020 . 1 . . . . A 8 GLU HA . 30313 1 70 . 1 1 8 8 GLU HB2 H 1 1.979 0.020 . 2 . . . . A 8 GLU HB2 . 30313 1 71 . 1 1 8 8 GLU HB3 H 1 2.085 0.020 . 2 . . . . A 8 GLU HB3 . 30313 1 72 . 1 1 8 8 GLU HG2 H 1 2.268 0.020 . 2 . . . . A 8 GLU HG2 . 30313 1 73 . 1 1 8 8 GLU HG3 H 1 2.268 0.020 . 2 . . . . A 8 GLU HG3 . 30313 1 74 . 1 1 8 8 GLU C C 13 177.000 0.400 . 1 . . . . A 8 GLU C . 30313 1 75 . 1 1 8 8 GLU CA C 13 56.424 0.400 . 1 . . . . A 8 GLU CA . 30313 1 76 . 1 1 8 8 GLU CB C 13 30.268 0.400 . 1 . . . . A 8 GLU CB . 30313 1 77 . 1 1 8 8 GLU CG C 13 36.116 0.400 . 1 . . . . A 8 GLU CG . 30313 1 78 . 1 1 8 8 GLU N N 15 120.668 0.400 . 1 . . . . A 8 GLU N . 30313 1 79 . 1 1 9 9 THR H H 1 8.312 0.020 . 1 . . . . A 9 THR H . 30313 1 80 . 1 1 9 9 THR HA H 1 4.399 0.020 . 1 . . . . A 9 THR HA . 30313 1 81 . 1 1 9 9 THR HB H 1 4.266 0.020 . 1 . . . . A 9 THR HB . 30313 1 82 . 1 1 9 9 THR HG21 H 1 1.222 0.020 . 1 . . . . A 9 THR HG21 . 30313 1 83 . 1 1 9 9 THR HG22 H 1 1.222 0.020 . 1 . . . . A 9 THR HG22 . 30313 1 84 . 1 1 9 9 THR HG23 H 1 1.222 0.020 . 1 . . . . A 9 THR HG23 . 30313 1 85 . 1 1 9 9 THR C C 13 174.731 0.400 . 1 . . . . A 9 THR C . 30313 1 86 . 1 1 9 9 THR CA C 13 61.801 0.400 . 1 . . . . A 9 THR CA . 30313 1 87 . 1 1 9 9 THR CB C 13 69.708 0.400 . 1 . . . . A 9 THR CB . 30313 1 88 . 1 1 9 9 THR CG2 C 13 21.466 0.400 . 1 . . . . A 9 THR CG2 . 30313 1 89 . 1 1 9 9 THR N N 15 115.217 0.400 . 1 . . . . A 9 THR N . 30313 1 90 . 1 1 10 10 SER H H 1 8.415 0.020 . 1 . . . . A 10 SER H . 30313 1 91 . 1 1 10 10 SER HA H 1 4.476 0.020 . 1 . . . . A 10 SER HA . 30313 1 92 . 1 1 10 10 SER HB2 H 1 3.886 0.020 . 2 . . . . A 10 SER HB2 . 30313 1 93 . 1 1 10 10 SER HB3 H 1 3.921 0.020 . 2 . . . . A 10 SER HB3 . 30313 1 94 . 1 1 10 10 SER C C 13 174.571 0.400 . 1 . . . . A 10 SER C . 30313 1 95 . 1 1 10 10 SER CA C 13 58.216 0.400 . 1 . . . . A 10 SER CA . 30313 1 96 . 1 1 10 10 SER CB C 13 63.735 0.400 . 1 . . . . A 10 SER CB . 30313 1 97 . 1 1 10 10 SER N N 15 118.227 0.400 . 1 . . . . A 10 SER N . 30313 1 98 . 1 1 11 11 ALA H H 1 8.446 0.020 . 1 . . . . A 11 ALA H . 30313 1 99 . 1 1 11 11 ALA HA H 1 4.398 0.020 . 1 . . . . A 11 ALA HA . 30313 1 100 . 1 1 11 11 ALA HB1 H 1 1.439 0.020 . 1 . . . . A 11 ALA HB1 . 30313 1 101 . 1 1 11 11 ALA HB2 H 1 1.439 0.020 . 1 . . . . A 11 ALA HB2 . 30313 1 102 . 1 1 11 11 ALA HB3 H 1 1.439 0.020 . 1 . . . . A 11 ALA HB3 . 30313 1 103 . 1 1 11 11 ALA C C 13 178.200 0.400 . 1 . . . . A 11 ALA C . 30313 1 104 . 1 1 11 11 ALA CA C 13 52.793 0.400 . 1 . . . . A 11 ALA CA . 30313 1 105 . 1 1 11 11 ALA CB C 13 19.080 0.400 . 1 . . . . A 11 ALA CB . 30313 1 106 . 1 1 11 11 ALA N N 15 126.058 0.400 . 1 . . . . A 11 ALA N . 30313 1 107 . 1 1 12 12 THR H H 1 8.120 0.020 . 1 . . . . A 12 THR H . 30313 1 108 . 1 1 12 12 THR HA H 1 4.319 0.020 . 1 . . . . A 12 THR HA . 30313 1 109 . 1 1 12 12 THR HB H 1 4.271 0.020 . 1 . . . . A 12 THR HB . 30313 1 110 . 1 1 12 12 THR HG21 H 1 1.213 0.020 . 1 . . . . A 12 THR HG21 . 30313 1 111 . 1 1 12 12 THR HG22 H 1 1.213 0.020 . 1 . . . . A 12 THR HG22 . 30313 1 112 . 1 1 12 12 THR HG23 H 1 1.213 0.020 . 1 . . . . A 12 THR HG23 . 30313 1 113 . 1 1 12 12 THR C C 13 174.651 0.400 . 1 . . . . A 12 THR C . 30313 1 114 . 1 1 12 12 THR CA C 13 61.923 0.400 . 1 . . . . A 12 THR CA . 30313 1 115 . 1 1 12 12 THR CB C 13 69.734 0.400 . 1 . . . . A 12 THR CB . 30313 1 116 . 1 1 12 12 THR CG2 C 13 21.423 0.400 . 1 . . . . A 12 THR CG2 . 30313 1 117 . 1 1 12 12 THR N N 15 112.444 0.400 . 1 . . . . A 12 THR N . 30313 1 118 . 1 1 13 13 ASP H H 1 8.326 0.020 . 1 . . . . A 13 ASP H . 30313 1 119 . 1 1 13 13 ASP HA H 1 4.697 0.020 . 1 . . . . A 13 ASP HA . 30313 1 120 . 1 1 13 13 ASP HB2 H 1 2.712 0.020 . 2 . . . . A 13 ASP HB2 . 30313 1 121 . 1 1 13 13 ASP HB3 H 1 2.772 0.020 . 2 . . . . A 13 ASP HB3 . 30313 1 122 . 1 1 13 13 ASP C C 13 177.100 0.400 . 1 . . . . A 13 ASP C . 30313 1 123 . 1 1 13 13 ASP CA C 13 54.514 0.400 . 1 . . . . A 13 ASP CA . 30313 1 124 . 1 1 13 13 ASP CB C 13 41.009 0.400 . 1 . . . . A 13 ASP CB . 30313 1 125 . 1 1 13 13 ASP N N 15 122.877 0.400 . 1 . . . . A 13 ASP N . 30313 1 126 . 1 1 14 14 THR H H 1 8.258 0.020 . 1 . . . . A 14 THR H . 30313 1 127 . 1 1 14 14 THR HA H 1 4.171 0.020 . 1 . . . . A 14 THR HA . 30313 1 128 . 1 1 14 14 THR HB H 1 4.296 0.020 . 1 . . . . A 14 THR HB . 30313 1 129 . 1 1 14 14 THR HG21 H 1 1.253 0.020 . 1 . . . . A 14 THR HG21 . 30313 1 130 . 1 1 14 14 THR HG22 H 1 1.253 0.020 . 1 . . . . A 14 THR HG22 . 30313 1 131 . 1 1 14 14 THR HG23 H 1 1.253 0.020 . 1 . . . . A 14 THR HG23 . 30313 1 132 . 1 1 14 14 THR C C 13 176.017 0.400 . 1 . . . . A 14 THR C . 30313 1 133 . 1 1 14 14 THR CA C 13 63.443 0.400 . 1 . . . . A 14 THR CA . 30313 1 134 . 1 1 14 14 THR CB C 13 69.115 0.400 . 1 . . . . A 14 THR CB . 30313 1 135 . 1 1 14 14 THR CG2 C 13 21.679 0.400 . 1 . . . . A 14 THR CG2 . 30313 1 136 . 1 1 14 14 THR N N 15 115.512 0.400 . 1 . . . . A 14 THR N . 30313 1 137 . 1 1 15 15 GLY H H 1 8.559 0.020 . 1 . . . . A 15 GLY H . 30313 1 138 . 1 1 15 15 GLY HA2 H 1 3.995 0.020 . 2 . . . . A 15 GLY HA2 . 30313 1 139 . 1 1 15 15 GLY HA3 H 1 3.995 0.020 . 2 . . . . A 15 GLY HA3 . 30313 1 140 . 1 1 15 15 GLY C C 13 175.300 0.400 . 1 . . . . A 15 GLY C . 30313 1 141 . 1 1 15 15 GLY CA C 13 46.071 0.400 . 1 . . . . A 15 GLY CA . 30313 1 142 . 1 1 15 15 GLY N N 15 111.136 0.400 . 1 . . . . A 15 GLY N . 30313 1 143 . 1 1 16 16 LYS H H 1 8.063 0.020 . 1 . . . . A 16 LYS H . 30313 1 144 . 1 1 16 16 LYS HA H 1 4.166 0.020 . 1 . . . . A 16 LYS HA . 30313 1 145 . 1 1 16 16 LYS HB2 H 1 1.859 0.020 . 2 . . . . A 16 LYS HB2 . 30313 1 146 . 1 1 16 16 LYS HB3 H 1 1.859 0.020 . 2 . . . . A 16 LYS HB3 . 30313 1 147 . 1 1 16 16 LYS HG2 H 1 1.392 0.020 . 2 . . . . A 16 LYS HG2 . 30313 1 148 . 1 1 16 16 LYS HG3 H 1 1.510 0.020 . 2 . . . . A 16 LYS HG3 . 30313 1 149 . 1 1 16 16 LYS HD2 H 1 1.685 0.020 . 2 . . . . A 16 LYS HD2 . 30313 1 150 . 1 1 16 16 LYS HD3 H 1 1.685 0.020 . 2 . . . . A 16 LYS HD3 . 30313 1 151 . 1 1 16 16 LYS HE2 H 1 2.975 0.020 . 2 . . . . A 16 LYS HE2 . 30313 1 152 . 1 1 16 16 LYS HE3 H 1 2.975 0.020 . 2 . . . . A 16 LYS HE3 . 30313 1 153 . 1 1 16 16 LYS C C 13 178.100 0.400 . 1 . . . . A 16 LYS C . 30313 1 154 . 1 1 16 16 LYS CA C 13 58.089 0.400 . 1 . . . . A 16 LYS CA . 30313 1 155 . 1 1 16 16 LYS CB C 13 32.490 0.400 . 1 . . . . A 16 LYS CB . 30313 1 156 . 1 1 16 16 LYS CG C 13 24.908 0.400 . 1 . . . . A 16 LYS CG . 30313 1 157 . 1 1 16 16 LYS CD C 13 29.050 0.400 . 1 . . . . A 16 LYS CD . 30313 1 158 . 1 1 16 16 LYS CE C 13 41.944 0.400 . 1 . . . . A 16 LYS CE . 30313 1 159 . 1 1 16 16 LYS N N 15 121.415 0.400 . 1 . . . . A 16 LYS N . 30313 1 160 . 1 1 17 17 ARG H H 1 8.303 0.020 . 1 . . . . A 17 ARG H . 30313 1 161 . 1 1 17 17 ARG HA H 1 4.182 0.020 . 1 . . . . A 17 ARG HA . 30313 1 162 . 1 1 17 17 ARG HB2 H 1 1.879 0.020 . 2 . . . . A 17 ARG HB2 . 30313 1 163 . 1 1 17 17 ARG HB3 H 1 1.879 0.020 . 2 . . . . A 17 ARG HB3 . 30313 1 164 . 1 1 17 17 ARG HG2 H 1 1.621 0.020 . 2 . . . . A 17 ARG HG2 . 30313 1 165 . 1 1 17 17 ARG HG3 H 1 1.706 0.020 . 2 . . . . A 17 ARG HG3 . 30313 1 166 . 1 1 17 17 ARG HD2 H 1 3.205 0.020 . 2 . . . . A 17 ARG HD2 . 30313 1 167 . 1 1 17 17 ARG HD3 H 1 3.205 0.020 . 2 . . . . A 17 ARG HD3 . 30313 1 168 . 1 1 17 17 ARG C C 13 178.233 0.400 . 1 . . . . A 17 ARG C . 30313 1 169 . 1 1 17 17 ARG CA C 13 58.103 0.400 . 1 . . . . A 17 ARG CA . 30313 1 170 . 1 1 17 17 ARG CB C 13 29.922 0.400 . 1 . . . . A 17 ARG CB . 30313 1 171 . 1 1 17 17 ARG CG C 13 27.173 0.400 . 1 . . . . A 17 ARG CG . 30313 1 172 . 1 1 17 17 ARG CD C 13 43.160 0.400 . 1 . . . . A 17 ARG CD . 30313 1 173 . 1 1 17 17 ARG N N 15 120.721 0.400 . 1 . . . . A 17 ARG N . 30313 1 174 . 1 1 18 18 GLU H H 1 8.507 0.020 . 1 . . . . A 18 GLU H . 30313 1 175 . 1 1 18 18 GLU HA H 1 4.137 0.020 . 1 . . . . A 18 GLU HA . 30313 1 176 . 1 1 18 18 GLU HB2 H 1 2.086 0.020 . 2 . . . . A 18 GLU HB2 . 30313 1 177 . 1 1 18 18 GLU HB3 H 1 2.086 0.020 . 2 . . . . A 18 GLU HB3 . 30313 1 178 . 1 1 18 18 GLU HG2 H 1 2.349 0.020 . 2 . . . . A 18 GLU HG2 . 30313 1 179 . 1 1 18 18 GLU HG3 H 1 2.349 0.020 . 2 . . . . A 18 GLU HG3 . 30313 1 180 . 1 1 18 18 GLU C C 13 178.474 0.400 . 1 . . . . A 18 GLU C . 30313 1 181 . 1 1 18 18 GLU CA C 13 58.848 0.400 . 1 . . . . A 18 GLU CA . 30313 1 182 . 1 1 18 18 GLU CB C 13 29.247 0.400 . 1 . . . . A 18 GLU CB . 30313 1 183 . 1 1 18 18 GLU CG C 13 36.351 0.400 . 1 . . . . A 18 GLU CG . 30313 1 184 . 1 1 18 18 GLU N N 15 120.490 0.400 . 1 . . . . A 18 GLU N . 30313 1 185 . 1 1 19 19 LYS H H 1 8.100 0.020 . 1 . . . . A 19 LYS H . 30313 1 186 . 1 1 19 19 LYS HA H 1 4.178 0.020 . 1 . . . . A 19 LYS HA . 30313 1 187 . 1 1 19 19 LYS HB2 H 1 1.905 0.020 . 2 . . . . A 19 LYS HB2 . 30313 1 188 . 1 1 19 19 LYS HB3 H 1 1.905 0.020 . 2 . . . . A 19 LYS HB3 . 30313 1 189 . 1 1 19 19 LYS HG2 H 1 1.441 0.020 . 2 . . . . A 19 LYS HG2 . 30313 1 190 . 1 1 19 19 LYS HG3 H 1 1.555 0.020 . 2 . . . . A 19 LYS HG3 . 30313 1 191 . 1 1 19 19 LYS HD2 H 1 1.646 0.020 . 2 . . . . A 19 LYS HD2 . 30313 1 192 . 1 1 19 19 LYS HD3 H 1 1.646 0.020 . 2 . . . . A 19 LYS HD3 . 30313 1 193 . 1 1 19 19 LYS HE2 H 1 2.952 0.020 . 2 . . . . A 19 LYS HE2 . 30313 1 194 . 1 1 19 19 LYS HE3 H 1 2.952 0.020 . 2 . . . . A 19 LYS HE3 . 30313 1 195 . 1 1 19 19 LYS C C 13 178.755 0.400 . 1 . . . . A 19 LYS C . 30313 1 196 . 1 1 19 19 LYS CA C 13 58.393 0.400 . 1 . . . . A 19 LYS CA . 30313 1 197 . 1 1 19 19 LYS CB C 13 32.341 0.400 . 1 . . . . A 19 LYS CB . 30313 1 198 . 1 1 19 19 LYS CG C 13 25.000 0.400 . 1 . . . . A 19 LYS CG . 30313 1 199 . 1 1 19 19 LYS CD C 13 28.949 0.400 . 1 . . . . A 19 LYS CD . 30313 1 200 . 1 1 19 19 LYS CE C 13 41.943 0.400 . 1 . . . . A 19 LYS CE . 30313 1 201 . 1 1 19 19 LYS N N 15 120.489 0.400 . 1 . . . . A 19 LYS N . 30313 1 202 . 1 1 20 20 GLN H H 1 8.244 0.020 . 1 . . . . A 20 GLN H . 30313 1 203 . 1 1 20 20 GLN HA H 1 4.223 0.020 . 1 . . . . A 20 GLN HA . 30313 1 204 . 1 1 20 20 GLN HB2 H 1 2.193 0.020 . 2 . . . . A 20 GLN HB2 . 30313 1 205 . 1 1 20 20 GLN HB3 H 1 2.193 0.020 . 2 . . . . A 20 GLN HB3 . 30313 1 206 . 1 1 20 20 GLN HG2 H 1 2.404 0.020 . 2 . . . . A 20 GLN HG2 . 30313 1 207 . 1 1 20 20 GLN HG3 H 1 2.518 0.020 . 2 . . . . A 20 GLN HG3 . 30313 1 208 . 1 1 20 20 GLN HE21 H 1 7.475 0.020 . 1 . . . . A 20 GLN HE21 . 30313 1 209 . 1 1 20 20 GLN HE22 H 1 6.814 0.020 . 1 . . . . A 20 GLN HE22 . 30313 1 210 . 1 1 20 20 GLN C C 13 178.500 0.400 . 1 . . . . A 20 GLN C . 30313 1 211 . 1 1 20 20 GLN CA C 13 58.131 0.400 . 1 . . . . A 20 GLN CA . 30313 1 212 . 1 1 20 20 GLN CB C 13 28.243 0.400 . 1 . . . . A 20 GLN CB . 30313 1 213 . 1 1 20 20 GLN CG C 13 33.889 0.400 . 1 . . . . A 20 GLN CG . 30313 1 214 . 1 1 20 20 GLN N N 15 119.921 0.400 . 1 . . . . A 20 GLN N . 30313 1 215 . 1 1 20 20 GLN NE2 N 15 111.406 0.400 . 1 . . . . A 20 GLN NE2 . 30313 1 216 . 1 1 21 21 LEU H H 1 8.289 0.020 . 1 . . . . A 21 LEU H . 30313 1 217 . 1 1 21 21 LEU HA H 1 4.434 0.020 . 1 . . . . A 21 LEU HA . 30313 1 218 . 1 1 21 21 LEU HB2 H 1 1.835 0.020 . 2 . . . . A 21 LEU HB2 . 30313 1 219 . 1 1 21 21 LEU HB3 H 1 1.904 0.020 . 2 . . . . A 21 LEU HB3 . 30313 1 220 . 1 1 21 21 LEU HG H 1 1.681 0.020 . 1 . . . . A 21 LEU HG . 30313 1 221 . 1 1 21 21 LEU HD11 H 1 1.051 0.020 . 2 . . . . A 21 LEU HD11 . 30313 1 222 . 1 1 21 21 LEU HD12 H 1 1.051 0.020 . 2 . . . . A 21 LEU HD12 . 30313 1 223 . 1 1 21 21 LEU HD13 H 1 1.051 0.020 . 2 . . . . A 21 LEU HD13 . 30313 1 224 . 1 1 21 21 LEU HD21 H 1 1.030 0.020 . 2 . . . . A 21 LEU HD21 . 30313 1 225 . 1 1 21 21 LEU HD22 H 1 1.030 0.020 . 2 . . . . A 21 LEU HD22 . 30313 1 226 . 1 1 21 21 LEU HD23 H 1 1.030 0.020 . 2 . . . . A 21 LEU HD23 . 30313 1 227 . 1 1 21 21 LEU C C 13 178.400 0.400 . 1 . . . . A 21 LEU C . 30313 1 228 . 1 1 21 21 LEU CA C 13 58.124 0.400 . 1 . . . . A 21 LEU CA . 30313 1 229 . 1 1 21 21 LEU CB C 13 41.897 0.400 . 1 . . . . A 21 LEU CB . 30313 1 230 . 1 1 21 21 LEU CG C 13 27.174 0.400 . 1 . . . . A 21 LEU CG . 30313 1 231 . 1 1 21 21 LEU CD1 C 13 24.066 0.400 . 2 . . . . A 21 LEU CD1 . 30313 1 232 . 1 1 21 21 LEU CD2 C 13 25.067 0.400 . 2 . . . . A 21 LEU CD2 . 30313 1 233 . 1 1 21 21 LEU N N 15 122.398 0.400 . 1 . . . . A 21 LEU N . 30313 1 234 . 1 1 22 22 GLN H H 1 8.225 0.020 . 1 . . . . A 22 GLN H . 30313 1 235 . 1 1 22 22 GLN HA H 1 3.943 0.020 . 1 . . . . A 22 GLN HA . 30313 1 236 . 1 1 22 22 GLN HB2 H 1 2.178 0.020 . 2 . . . . A 22 GLN HB2 . 30313 1 237 . 1 1 22 22 GLN HB3 H 1 2.238 0.020 . 2 . . . . A 22 GLN HB3 . 30313 1 238 . 1 1 22 22 GLN HG2 H 1 2.475 0.020 . 2 . . . . A 22 GLN HG2 . 30313 1 239 . 1 1 22 22 GLN HG3 H 1 2.475 0.020 . 2 . . . . A 22 GLN HG3 . 30313 1 240 . 1 1 22 22 GLN HE21 H 1 7.503 0.020 . 1 . . . . A 22 GLN HE21 . 30313 1 241 . 1 1 22 22 GLN HE22 H 1 7.220 0.020 . 1 . . . . A 22 GLN HE22 . 30313 1 242 . 1 1 22 22 GLN C C 13 178.497 0.400 . 1 . . . . A 22 GLN C . 30313 1 243 . 1 1 22 22 GLN CA C 13 58.821 0.400 . 1 . . . . A 22 GLN CA . 30313 1 244 . 1 1 22 22 GLN CB C 13 28.187 0.400 . 1 . . . . A 22 GLN CB . 30313 1 245 . 1 1 22 22 GLN CG C 13 33.720 0.400 . 1 . . . . A 22 GLN CG . 30313 1 246 . 1 1 22 22 GLN N N 15 117.554 0.400 . 1 . . . . A 22 GLN N . 30313 1 247 . 1 1 22 22 GLN NE2 N 15 114.097 0.400 . 1 . . . . A 22 GLN NE2 . 30313 1 248 . 1 1 23 23 GLN H H 1 8.095 0.020 . 1 . . . . A 23 GLN H . 30313 1 249 . 1 1 23 23 GLN HA H 1 4.126 0.020 . 1 . . . . A 23 GLN HA . 30313 1 250 . 1 1 23 23 GLN HB2 H 1 2.211 0.020 . 2 . . . . A 23 GLN HB2 . 30313 1 251 . 1 1 23 23 GLN HB3 H 1 2.261 0.020 . 2 . . . . A 23 GLN HB3 . 30313 1 252 . 1 1 23 23 GLN HG2 H 1 2.520 0.020 . 2 . . . . A 23 GLN HG2 . 30313 1 253 . 1 1 23 23 GLN HG3 H 1 2.470 0.020 . 2 . . . . A 23 GLN HG3 . 30313 1 254 . 1 1 23 23 GLN HE21 H 1 7.530 0.020 . 1 . . . . A 23 GLN HE21 . 30313 1 255 . 1 1 23 23 GLN HE22 H 1 6.989 0.020 . 1 . . . . A 23 GLN HE22 . 30313 1 256 . 1 1 23 23 GLN C C 13 178.152 0.400 . 1 . . . . A 23 GLN C . 30313 1 257 . 1 1 23 23 GLN CA C 13 58.813 0.400 . 1 . . . . A 23 GLN CA . 30313 1 258 . 1 1 23 23 GLN CB C 13 28.332 0.400 . 1 . . . . A 23 GLN CB . 30313 1 259 . 1 1 23 23 GLN CG C 13 33.909 0.400 . 1 . . . . A 23 GLN CG . 30313 1 260 . 1 1 23 23 GLN N N 15 118.520 0.400 . 1 . . . . A 23 GLN N . 30313 1 261 . 1 1 23 23 GLN NE2 N 15 112.830 0.400 . 1 . . . . A 23 GLN NE2 . 30313 1 262 . 1 1 24 24 TRP H H 1 8.291 0.020 . 1 . . . . A 24 TRP H . 30313 1 263 . 1 1 24 24 TRP HA H 1 4.809 0.020 . 1 . . . . A 24 TRP HA . 30313 1 264 . 1 1 24 24 TRP HB2 H 1 3.650 0.020 . 2 . . . . A 24 TRP HB2 . 30313 1 265 . 1 1 24 24 TRP HB3 H 1 3.328 0.020 . 2 . . . . A 24 TRP HB3 . 30313 1 266 . 1 1 24 24 TRP HD1 H 1 7.407 0.020 . 1 . . . . A 24 TRP HD1 . 30313 1 267 . 1 1 24 24 TRP HE1 H 1 10.457 0.020 . 1 . . . . A 24 TRP HE1 . 30313 1 268 . 1 1 24 24 TRP HE3 H 1 7.511 0.020 . 1 . . . . A 24 TRP HE3 . 30313 1 269 . 1 1 24 24 TRP HZ2 H 1 7.439 0.020 . 1 . . . . A 24 TRP HZ2 . 30313 1 270 . 1 1 24 24 TRP HZ3 H 1 7.050 0.020 . 1 . . . . A 24 TRP HZ3 . 30313 1 271 . 1 1 24 24 TRP HH2 H 1 7.276 0.020 . 1 . . . . A 24 TRP HH2 . 30313 1 272 . 1 1 24 24 TRP C C 13 178.539 0.400 . 1 . . . . A 24 TRP C . 30313 1 273 . 1 1 24 24 TRP CA C 13 58.619 0.400 . 1 . . . . A 24 TRP CA . 30313 1 274 . 1 1 24 24 TRP CB C 13 28.888 0.400 . 1 . . . . A 24 TRP CB . 30313 1 275 . 1 1 24 24 TRP CD1 C 13 125.840 0.400 . 1 . . . . A 24 TRP CD1 . 30313 1 276 . 1 1 24 24 TRP CE3 C 13 120.255 0.400 . 1 . . . . A 24 TRP CE3 . 30313 1 277 . 1 1 24 24 TRP CZ2 C 13 114.160 0.400 . 1 . . . . A 24 TRP CZ2 . 30313 1 278 . 1 1 24 24 TRP CZ3 C 13 121.377 0.400 . 1 . . . . A 24 TRP CZ3 . 30313 1 279 . 1 1 24 24 TRP CH2 C 13 124.292 0.400 . 1 . . . . A 24 TRP CH2 . 30313 1 280 . 1 1 24 24 TRP N N 15 121.784 0.400 . 1 . . . . A 24 TRP N . 30313 1 281 . 1 1 24 24 TRP NE1 N 15 129.361 0.400 . 1 . . . . A 24 TRP NE1 . 30313 1 282 . 1 1 25 25 LYS H H 1 8.708 0.020 . 1 . . . . A 25 LYS H . 30313 1 283 . 1 1 25 25 LYS HA H 1 3.520 0.020 . 1 . . . . A 25 LYS HA . 30313 1 284 . 1 1 25 25 LYS HB2 H 1 1.989 0.020 . 1 . . . . A 25 LYS HB2 . 30313 1 285 . 1 1 25 25 LYS HB3 H 1 1.538 0.020 . 1 . . . . A 25 LYS HB3 . 30313 1 286 . 1 1 25 25 LYS HG2 H 1 0.988 0.020 . 2 . . . . A 25 LYS HG2 . 30313 1 287 . 1 1 25 25 LYS HG3 H 1 1.829 0.020 . 2 . . . . A 25 LYS HG3 . 30313 1 288 . 1 1 25 25 LYS HD2 H 1 1.613 0.020 . 2 . . . . A 25 LYS HD2 . 30313 1 289 . 1 1 25 25 LYS HD3 H 1 1.747 0.020 . 2 . . . . A 25 LYS HD3 . 30313 1 290 . 1 1 25 25 LYS HE2 H 1 3.031 0.020 . 2 . . . . A 25 LYS HE2 . 30313 1 291 . 1 1 25 25 LYS HE3 H 1 3.287 0.020 . 2 . . . . A 25 LYS HE3 . 30313 1 292 . 1 1 25 25 LYS C C 13 178.511 0.400 . 1 . . . . A 25 LYS C . 30313 1 293 . 1 1 25 25 LYS CA C 13 61.056 0.400 . 1 . . . . A 25 LYS CA . 30313 1 294 . 1 1 25 25 LYS CB C 13 32.696 0.400 . 1 . . . . A 25 LYS CB . 30313 1 295 . 1 1 25 25 LYS CG C 13 27.152 0.400 . 1 . . . . A 25 LYS CG . 30313 1 296 . 1 1 25 25 LYS CD C 13 30.286 0.400 . 1 . . . . A 25 LYS CD . 30313 1 297 . 1 1 25 25 LYS CE C 13 42.644 0.400 . 1 . . . . A 25 LYS CE . 30313 1 298 . 1 1 25 25 LYS N N 15 116.997 0.400 . 1 . . . . A 25 LYS N . 30313 1 299 . 1 1 26 26 ASN H H 1 8.201 0.020 . 1 . . . . A 26 ASN H . 30313 1 300 . 1 1 26 26 ASN HA H 1 4.332 0.020 . 1 . . . . A 26 ASN HA . 30313 1 301 . 1 1 26 26 ASN HB2 H 1 2.884 0.020 . 2 . . . . A 26 ASN HB2 . 30313 1 302 . 1 1 26 26 ASN HB3 H 1 2.980 0.020 . 2 . . . . A 26 ASN HB3 . 30313 1 303 . 1 1 26 26 ASN HD21 H 1 7.570 0.020 . 1 . . . . A 26 ASN HD21 . 30313 1 304 . 1 1 26 26 ASN HD22 H 1 7.061 0.020 . 1 . . . . A 26 ASN HD22 . 30313 1 305 . 1 1 26 26 ASN C C 13 178.242 0.400 . 1 . . . . A 26 ASN C . 30313 1 306 . 1 1 26 26 ASN CA C 13 56.075 0.400 . 1 . . . . A 26 ASN CA . 30313 1 307 . 1 1 26 26 ASN CB C 13 37.499 0.400 . 1 . . . . A 26 ASN CB . 30313 1 308 . 1 1 26 26 ASN N N 15 116.989 0.400 . 1 . . . . A 26 ASN N . 30313 1 309 . 1 1 26 26 ASN ND2 N 15 111.599 0.400 . 1 . . . . A 26 ASN ND2 . 30313 1 310 . 1 1 27 27 ASN H H 1 8.312 0.020 . 1 . . . . A 27 ASN H . 30313 1 311 . 1 1 27 27 ASN HA H 1 4.524 0.020 . 1 . . . . A 27 ASN HA . 30313 1 312 . 1 1 27 27 ASN HB2 H 1 3.176 0.020 . 2 . . . . A 27 ASN HB2 . 30313 1 313 . 1 1 27 27 ASN HB3 H 1 3.275 0.020 . 2 . . . . A 27 ASN HB3 . 30313 1 314 . 1 1 27 27 ASN HD21 H 1 7.743 0.020 . 1 . . . . A 27 ASN HD21 . 30313 1 315 . 1 1 27 27 ASN HD22 H 1 7.030 0.020 . 1 . . . . A 27 ASN HD22 . 30313 1 316 . 1 1 27 27 ASN C C 13 177.723 0.400 . 1 . . . . A 27 ASN C . 30313 1 317 . 1 1 27 27 ASN CA C 13 56.071 0.400 . 1 . . . . A 27 ASN CA . 30313 1 318 . 1 1 27 27 ASN CB C 13 37.611 0.400 . 1 . . . . A 27 ASN CB . 30313 1 319 . 1 1 27 27 ASN N N 15 121.316 0.400 . 1 . . . . A 27 ASN N . 30313 1 320 . 1 1 27 27 ASN ND2 N 15 111.804 0.400 . 1 . . . . A 27 ASN ND2 . 30313 1 321 . 1 1 28 28 LEU H H 1 8.860 0.020 . 1 . . . . A 28 LEU H . 30313 1 322 . 1 1 28 28 LEU HA H 1 4.274 0.020 . 1 . . . . A 28 LEU HA . 30313 1 323 . 1 1 28 28 LEU HB2 H 1 1.980 0.020 . 1 . . . . A 28 LEU HB2 . 30313 1 324 . 1 1 28 28 LEU HB3 H 1 1.288 0.020 . 1 . . . . A 28 LEU HB3 . 30313 1 325 . 1 1 28 28 LEU HG H 1 1.604 0.020 . 1 . . . . A 28 LEU HG . 30313 1 326 . 1 1 28 28 LEU HD11 H 1 0.238 0.020 . 2 . . . . A 28 LEU HD11 . 30313 1 327 . 1 1 28 28 LEU HD12 H 1 0.238 0.020 . 2 . . . . A 28 LEU HD12 . 30313 1 328 . 1 1 28 28 LEU HD13 H 1 0.238 0.020 . 2 . . . . A 28 LEU HD13 . 30313 1 329 . 1 1 28 28 LEU HD21 H 1 0.966 0.020 . 2 . . . . A 28 LEU HD21 . 30313 1 330 . 1 1 28 28 LEU HD22 H 1 0.966 0.020 . 2 . . . . A 28 LEU HD22 . 30313 1 331 . 1 1 28 28 LEU HD23 H 1 0.966 0.020 . 2 . . . . A 28 LEU HD23 . 30313 1 332 . 1 1 28 28 LEU C C 13 179.212 0.400 . 1 . . . . A 28 LEU C . 30313 1 333 . 1 1 28 28 LEU CA C 13 57.781 0.400 . 1 . . . . A 28 LEU CA . 30313 1 334 . 1 1 28 28 LEU CB C 13 42.994 0.400 . 1 . . . . A 28 LEU CB . 30313 1 335 . 1 1 28 28 LEU CG C 13 26.299 0.400 . 1 . . . . A 28 LEU CG . 30313 1 336 . 1 1 28 28 LEU CD1 C 13 25.611 0.400 . 2 . . . . A 28 LEU CD1 . 30313 1 337 . 1 1 28 28 LEU CD2 C 13 23.657 0.400 . 2 . . . . A 28 LEU CD2 . 30313 1 338 . 1 1 28 28 LEU N N 15 121.441 0.400 . 1 . . . . A 28 LEU N . 30313 1 339 . 1 1 29 29 LYS H H 1 8.300 0.020 . 1 . . . . A 29 LYS H . 30313 1 340 . 1 1 29 29 LYS HA H 1 3.508 0.020 . 1 . . . . A 29 LYS HA . 30313 1 341 . 1 1 29 29 LYS HB2 H 1 1.702 0.020 . 2 . . . . A 29 LYS HB2 . 30313 1 342 . 1 1 29 29 LYS HB3 H 1 1.973 0.020 . 2 . . . . A 29 LYS HB3 . 30313 1 343 . 1 1 29 29 LYS HG2 H 1 1.063 0.020 . 2 . . . . A 29 LYS HG2 . 30313 1 344 . 1 1 29 29 LYS HG3 H 1 2.002 0.020 . 2 . . . . A 29 LYS HG3 . 30313 1 345 . 1 1 29 29 LYS HD2 H 1 1.622 0.020 . 2 . . . . A 29 LYS HD2 . 30313 1 346 . 1 1 29 29 LYS HD3 H 1 1.810 0.020 . 2 . . . . A 29 LYS HD3 . 30313 1 347 . 1 1 29 29 LYS HE2 H 1 2.733 0.020 . 2 . . . . A 29 LYS HE2 . 30313 1 348 . 1 1 29 29 LYS HE3 H 1 2.873 0.020 . 2 . . . . A 29 LYS HE3 . 30313 1 349 . 1 1 29 29 LYS C C 13 177.900 0.400 . 1 . . . . A 29 LYS C . 30313 1 350 . 1 1 29 29 LYS CA C 13 61.203 0.400 . 1 . . . . A 29 LYS CA . 30313 1 351 . 1 1 29 29 LYS CB C 13 31.648 0.400 . 1 . . . . A 29 LYS CB . 30313 1 352 . 1 1 29 29 LYS CG C 13 27.521 0.400 . 1 . . . . A 29 LYS CG . 30313 1 353 . 1 1 29 29 LYS CD C 13 29.502 0.400 . 1 . . . . A 29 LYS CD . 30313 1 354 . 1 1 29 29 LYS CE C 13 41.570 0.400 . 1 . . . . A 29 LYS CE . 30313 1 355 . 1 1 29 29 LYS N N 15 117.373 0.400 . 1 . . . . A 29 LYS N . 30313 1 356 . 1 1 30 30 ASN H H 1 7.681 0.020 . 1 . . . . A 30 ASN H . 30313 1 357 . 1 1 30 30 ASN HA H 1 4.401 0.020 . 1 . . . . A 30 ASN HA . 30313 1 358 . 1 1 30 30 ASN HB2 H 1 2.959 0.020 . 2 . . . . A 30 ASN HB2 . 30313 1 359 . 1 1 30 30 ASN HB3 H 1 2.959 0.020 . 2 . . . . A 30 ASN HB3 . 30313 1 360 . 1 1 30 30 ASN HD21 H 1 7.893 0.020 . 1 . . . . A 30 ASN HD21 . 30313 1 361 . 1 1 30 30 ASN HD22 H 1 6.889 0.020 . 1 . . . . A 30 ASN HD22 . 30313 1 362 . 1 1 30 30 ASN C C 13 177.700 0.400 . 1 . . . . A 30 ASN C . 30313 1 363 . 1 1 30 30 ASN CA C 13 56.136 0.400 . 1 . . . . A 30 ASN CA . 30313 1 364 . 1 1 30 30 ASN CB C 13 37.894 0.400 . 1 . . . . A 30 ASN CB . 30313 1 365 . 1 1 30 30 ASN N N 15 117.656 0.400 . 1 . . . . A 30 ASN N . 30313 1 366 . 1 1 30 30 ASN ND2 N 15 113.142 0.400 . 1 . . . . A 30 ASN ND2 . 30313 1 367 . 1 1 31 31 ASP H H 1 8.354 0.020 . 1 . . . . A 31 ASP H . 30313 1 368 . 1 1 31 31 ASP HA H 1 4.458 0.020 . 1 . . . . A 31 ASP HA . 30313 1 369 . 1 1 31 31 ASP HB2 H 1 2.872 0.020 . 1 . . . . A 31 ASP HB2 . 30313 1 370 . 1 1 31 31 ASP HB3 H 1 3.275 0.020 . 1 . . . . A 31 ASP HB3 . 30313 1 371 . 1 1 31 31 ASP C C 13 180.524 0.400 . 1 . . . . A 31 ASP C . 30313 1 372 . 1 1 31 31 ASP CA C 13 57.528 0.400 . 1 . . . . A 31 ASP CA . 30313 1 373 . 1 1 31 31 ASP CB C 13 39.319 0.400 . 1 . . . . A 31 ASP CB . 30313 1 374 . 1 1 31 31 ASP N N 15 121.559 0.400 . 1 . . . . A 31 ASP N . 30313 1 375 . 1 1 32 32 VAL H H 1 8.201 0.020 . 1 . . . . A 32 VAL H . 30313 1 376 . 1 1 32 32 VAL HA H 1 2.868 0.020 . 1 . . . . A 32 VAL HA . 30313 1 377 . 1 1 32 32 VAL HB H 1 1.766 0.020 . 1 . . . . A 32 VAL HB . 30313 1 378 . 1 1 32 32 VAL HG11 H 1 0.744 0.020 . 2 . . . . A 32 VAL HG11 . 30313 1 379 . 1 1 32 32 VAL HG12 H 1 0.744 0.020 . 2 . . . . A 32 VAL HG12 . 30313 1 380 . 1 1 32 32 VAL HG13 H 1 0.744 0.020 . 2 . . . . A 32 VAL HG13 . 30313 1 381 . 1 1 32 32 VAL HG21 H 1 -0.190 0.020 . 2 . . . . A 32 VAL HG21 . 30313 1 382 . 1 1 32 32 VAL HG22 H 1 -0.190 0.020 . 2 . . . . A 32 VAL HG22 . 30313 1 383 . 1 1 32 32 VAL HG23 H 1 -0.190 0.020 . 2 . . . . A 32 VAL HG23 . 30313 1 384 . 1 1 32 32 VAL C C 13 179.106 0.400 . 1 . . . . A 32 VAL C . 30313 1 385 . 1 1 32 32 VAL CA C 13 66.045 0.400 . 1 . . . . A 32 VAL CA . 30313 1 386 . 1 1 32 32 VAL CB C 13 30.347 0.400 . 1 . . . . A 32 VAL CB . 30313 1 387 . 1 1 32 32 VAL CG1 C 13 22.564 0.400 . 2 . . . . A 32 VAL CG1 . 30313 1 388 . 1 1 32 32 VAL CG2 C 13 22.355 0.400 . 2 . . . . A 32 VAL CG2 . 30313 1 389 . 1 1 32 32 VAL N N 15 121.811 0.400 . 1 . . . . A 32 VAL N . 30313 1 390 . 1 1 33 33 ASP H H 1 7.834 0.020 . 1 . . . . A 33 ASP H . 30313 1 391 . 1 1 33 33 ASP HA H 1 4.447 0.020 . 1 . . . . A 33 ASP HA . 30313 1 392 . 1 1 33 33 ASP HB2 H 1 2.674 0.020 . 2 . . . . A 33 ASP HB2 . 30313 1 393 . 1 1 33 33 ASP HB3 H 1 2.864 0.020 . 2 . . . . A 33 ASP HB3 . 30313 1 394 . 1 1 33 33 ASP C C 13 177.195 0.400 . 1 . . . . A 33 ASP C . 30313 1 395 . 1 1 33 33 ASP CA C 13 57.467 0.400 . 1 . . . . A 33 ASP CA . 30313 1 396 . 1 1 33 33 ASP CB C 13 40.069 0.400 . 1 . . . . A 33 ASP CB . 30313 1 397 . 1 1 33 33 ASP N N 15 121.420 0.400 . 1 . . . . A 33 ASP N . 30313 1 398 . 1 1 34 34 ASN H H 1 7.467 0.020 . 1 . . . . A 34 ASN H . 30313 1 399 . 1 1 34 34 ASN HA H 1 4.939 0.020 . 1 . . . . A 34 ASN HA . 30313 1 400 . 1 1 34 34 ASN HB2 H 1 2.775 0.020 . 1 . . . . A 34 ASN HB2 . 30313 1 401 . 1 1 34 34 ASN HB3 H 1 3.082 0.020 . 1 . . . . A 34 ASN HB3 . 30313 1 402 . 1 1 34 34 ASN HD21 H 1 7.766 0.020 . 1 . . . . A 34 ASN HD21 . 30313 1 403 . 1 1 34 34 ASN HD22 H 1 6.835 0.020 . 1 . . . . A 34 ASN HD22 . 30313 1 404 . 1 1 34 34 ASN C C 13 175.901 0.400 . 1 . . . . A 34 ASN C . 30313 1 405 . 1 1 34 34 ASN CA C 13 53.295 0.400 . 1 . . . . A 34 ASN CA . 30313 1 406 . 1 1 34 34 ASN CB C 13 39.209 0.400 . 1 . . . . A 34 ASN CB . 30313 1 407 . 1 1 34 34 ASN N N 15 117.197 0.400 . 1 . . . . A 34 ASN N . 30313 1 408 . 1 1 34 34 ASN ND2 N 15 113.528 0.400 . 1 . . . . A 34 ASN ND2 . 30313 1 409 . 1 1 35 35 THR H H 1 7.426 0.020 . 1 . . . . A 35 THR H . 30313 1 410 . 1 1 35 35 THR HA H 1 4.634 0.020 . 1 . . . . A 35 THR HA . 30313 1 411 . 1 1 35 35 THR HB H 1 4.442 0.020 . 1 . . . . A 35 THR HB . 30313 1 412 . 1 1 35 35 THR HG1 H 1 5.544 0.020 . 1 . . . . A 35 THR HG1 . 30313 1 413 . 1 1 35 35 THR HG21 H 1 1.505 0.020 . 1 . . . . A 35 THR HG21 . 30313 1 414 . 1 1 35 35 THR HG22 H 1 1.505 0.020 . 1 . . . . A 35 THR HG22 . 30313 1 415 . 1 1 35 35 THR HG23 H 1 1.505 0.020 . 1 . . . . A 35 THR HG23 . 30313 1 416 . 1 1 35 35 THR C C 13 174.800 0.400 . 1 . . . . A 35 THR C . 30313 1 417 . 1 1 35 35 THR CA C 13 62.080 0.400 . 1 . . . . A 35 THR CA . 30313 1 418 . 1 1 35 35 THR CB C 13 71.521 0.400 . 1 . . . . A 35 THR CB . 30313 1 419 . 1 1 35 35 THR CG2 C 13 21.330 0.400 . 1 . . . . A 35 THR CG2 . 30313 1 420 . 1 1 35 35 THR N N 15 110.258 0.400 . 1 . . . . A 35 THR N . 30313 1 421 . 1 1 36 36 ILE H H 1 8.067 0.020 . 1 . . . . A 36 ILE H . 30313 1 422 . 1 1 36 36 ILE HA H 1 4.718 0.020 . 1 . . . . A 36 ILE HA . 30313 1 423 . 1 1 36 36 ILE HB H 1 2.192 0.020 . 1 . . . . A 36 ILE HB . 30313 1 424 . 1 1 36 36 ILE HG12 H 1 1.199 0.020 . 2 . . . . A 36 ILE HG12 . 30313 1 425 . 1 1 36 36 ILE HG13 H 1 1.053 0.020 . 2 . . . . A 36 ILE HG13 . 30313 1 426 . 1 1 36 36 ILE HG21 H 1 0.902 0.020 . 1 . . . . A 36 ILE HG21 . 30313 1 427 . 1 1 36 36 ILE HG22 H 1 0.902 0.020 . 1 . . . . A 36 ILE HG22 . 30313 1 428 . 1 1 36 36 ILE HG23 H 1 0.902 0.020 . 1 . . . . A 36 ILE HG23 . 30313 1 429 . 1 1 36 36 ILE HD11 H 1 0.225 0.020 . 1 . . . . A 36 ILE HD11 . 30313 1 430 . 1 1 36 36 ILE HD12 H 1 0.225 0.020 . 1 . . . . A 36 ILE HD12 . 30313 1 431 . 1 1 36 36 ILE HD13 H 1 0.225 0.020 . 1 . . . . A 36 ILE HD13 . 30313 1 432 . 1 1 36 36 ILE C C 13 175.700 0.400 . 1 . . . . A 36 ILE C . 30313 1 433 . 1 1 36 36 ILE CA C 13 60.774 0.400 . 1 . . . . A 36 ILE CA . 30313 1 434 . 1 1 36 36 ILE CB C 13 36.470 0.400 . 1 . . . . A 36 ILE CB . 30313 1 435 . 1 1 36 36 ILE CG1 C 13 25.457 0.400 . 1 . . . . A 36 ILE CG1 . 30313 1 436 . 1 1 36 36 ILE CG2 C 13 17.364 0.400 . 1 . . . . A 36 ILE CG2 . 30313 1 437 . 1 1 36 36 ILE CD1 C 13 12.752 0.400 . 1 . . . . A 36 ILE CD1 . 30313 1 438 . 1 1 36 36 ILE N N 15 109.676 0.400 . 1 . . . . A 36 ILE N . 30313 1 439 . 1 1 37 37 LEU H H 1 6.847 0.020 . 1 . . . . A 37 LEU H . 30313 1 440 . 1 1 37 37 LEU HA H 1 4.015 0.020 . 1 . . . . A 37 LEU HA . 30313 1 441 . 1 1 37 37 LEU HB2 H 1 1.512 0.020 . 1 . . . . A 37 LEU HB2 . 30313 1 442 . 1 1 37 37 LEU HB3 H 1 1.863 0.020 . 1 . . . . A 37 LEU HB3 . 30313 1 443 . 1 1 37 37 LEU HG H 1 1.842 0.020 . 1 . . . . A 37 LEU HG . 30313 1 444 . 1 1 37 37 LEU HD11 H 1 0.929 0.020 . 2 . . . . A 37 LEU HD11 . 30313 1 445 . 1 1 37 37 LEU HD12 H 1 0.929 0.020 . 2 . . . . A 37 LEU HD12 . 30313 1 446 . 1 1 37 37 LEU HD13 H 1 0.929 0.020 . 2 . . . . A 37 LEU HD13 . 30313 1 447 . 1 1 37 37 LEU HD21 H 1 1.022 0.020 . 2 . . . . A 37 LEU HD21 . 30313 1 448 . 1 1 37 37 LEU HD22 H 1 1.022 0.020 . 2 . . . . A 37 LEU HD22 . 30313 1 449 . 1 1 37 37 LEU HD23 H 1 1.022 0.020 . 2 . . . . A 37 LEU HD23 . 30313 1 450 . 1 1 37 37 LEU C C 13 175.904 0.400 . 1 . . . . A 37 LEU C . 30313 1 451 . 1 1 37 37 LEU CA C 13 56.285 0.400 . 1 . . . . A 37 LEU CA . 30313 1 452 . 1 1 37 37 LEU CB C 13 42.302 0.400 . 1 . . . . A 37 LEU CB . 30313 1 453 . 1 1 37 37 LEU CG C 13 29.645 0.400 . 1 . . . . A 37 LEU CG . 30313 1 454 . 1 1 37 37 LEU CD1 C 13 25.456 0.400 . 2 . . . . A 37 LEU CD1 . 30313 1 455 . 1 1 37 37 LEU CD2 C 13 23.495 0.400 . 2 . . . . A 37 LEU CD2 . 30313 1 456 . 1 1 37 37 LEU N N 15 121.806 0.400 . 1 . . . . A 37 LEU N . 30313 1 457 . 1 1 38 38 SER H H 1 8.902 0.020 . 1 . . . . A 38 SER H . 30313 1 458 . 1 1 38 38 SER HA H 1 4.404 0.020 . 1 . . . . A 38 SER HA . 30313 1 459 . 1 1 38 38 SER HB2 H 1 4.113 0.020 . 2 . . . . A 38 SER HB2 . 30313 1 460 . 1 1 38 38 SER HB3 H 1 4.447 0.020 . 2 . . . . A 38 SER HB3 . 30313 1 461 . 1 1 38 38 SER C C 13 174.830 0.400 . 1 . . . . A 38 SER C . 30313 1 462 . 1 1 38 38 SER CA C 13 57.454 0.400 . 1 . . . . A 38 SER CA . 30313 1 463 . 1 1 38 38 SER CB C 13 64.964 0.400 . 1 . . . . A 38 SER CB . 30313 1 464 . 1 1 38 38 SER N N 15 115.663 0.400 . 1 . . . . A 38 SER N . 30313 1 465 . 1 1 39 39 HIS H H 1 9.112 0.020 . 1 . . . . A 39 HIS H . 30313 1 466 . 1 1 39 39 HIS HA H 1 4.173 0.020 . 1 . . . . A 39 HIS HA . 30313 1 467 . 1 1 39 39 HIS HB2 H 1 3.136 0.020 . 2 . . . . A 39 HIS HB2 . 30313 1 468 . 1 1 39 39 HIS HB3 H 1 3.243 0.020 . 2 . . . . A 39 HIS HB3 . 30313 1 469 . 1 1 39 39 HIS HD2 H 1 7.097 0.020 . 1 . . . . A 39 HIS HD2 . 30313 1 470 . 1 1 39 39 HIS HE1 H 1 7.993 0.020 . 1 . . . . A 39 HIS HE1 . 30313 1 471 . 1 1 39 39 HIS C C 13 177.531 0.400 . 1 . . . . A 39 HIS C . 30313 1 472 . 1 1 39 39 HIS CA C 13 60.324 0.400 . 1 . . . . A 39 HIS CA . 30313 1 473 . 1 1 39 39 HIS CB C 13 29.773 0.400 . 1 . . . . A 39 HIS CB . 30313 1 474 . 1 1 39 39 HIS CD2 C 13 119.670 0.400 . 1 . . . . A 39 HIS CD2 . 30313 1 475 . 1 1 39 39 HIS CE1 C 13 138.107 0.400 . 1 . . . . A 39 HIS CE1 . 30313 1 476 . 1 1 39 39 HIS N N 15 120.887 0.400 . 1 . . . . A 39 HIS N . 30313 1 477 . 1 1 39 39 HIS ND1 N 15 214.688 0.400 . 1 . . . . A 39 HIS ND1 . 30313 1 478 . 1 1 39 39 HIS NE2 N 15 178.266 0.400 . 1 . . . . A 39 HIS NE2 . 30313 1 479 . 1 1 40 40 GLU H H 1 8.861 0.020 . 1 . . . . A 40 GLU H . 30313 1 480 . 1 1 40 40 GLU HA H 1 3.996 0.020 . 1 . . . . A 40 GLU HA . 30313 1 481 . 1 1 40 40 GLU HB2 H 1 1.969 0.020 . 2 . . . . A 40 GLU HB2 . 30313 1 482 . 1 1 40 40 GLU HB3 H 1 2.049 0.020 . 2 . . . . A 40 GLU HB3 . 30313 1 483 . 1 1 40 40 GLU HG2 H 1 2.290 0.020 . 2 . . . . A 40 GLU HG2 . 30313 1 484 . 1 1 40 40 GLU HG3 H 1 2.427 0.020 . 2 . . . . A 40 GLU HG3 . 30313 1 485 . 1 1 40 40 GLU C C 13 179.546 0.400 . 1 . . . . A 40 GLU C . 30313 1 486 . 1 1 40 40 GLU CA C 13 60.155 0.400 . 1 . . . . A 40 GLU CA . 30313 1 487 . 1 1 40 40 GLU CB C 13 28.907 0.400 . 1 . . . . A 40 GLU CB . 30313 1 488 . 1 1 40 40 GLU CG C 13 36.807 0.400 . 1 . . . . A 40 GLU CG . 30313 1 489 . 1 1 40 40 GLU N N 15 117.525 0.400 . 1 . . . . A 40 GLU N . 30313 1 490 . 1 1 41 41 GLN H H 1 7.917 0.020 . 1 . . . . A 41 GLN H . 30313 1 491 . 1 1 41 41 GLN HA H 1 4.142 0.020 . 1 . . . . A 41 GLN HA . 30313 1 492 . 1 1 41 41 GLN HB2 H 1 2.012 0.020 . 2 . . . . A 41 GLN HB2 . 30313 1 493 . 1 1 41 41 GLN HB3 H 1 2.484 0.020 . 2 . . . . A 41 GLN HB3 . 30313 1 494 . 1 1 41 41 GLN HG2 H 1 2.496 0.020 . 2 . . . . A 41 GLN HG2 . 30313 1 495 . 1 1 41 41 GLN HG3 H 1 2.496 0.020 . 2 . . . . A 41 GLN HG3 . 30313 1 496 . 1 1 41 41 GLN HE21 H 1 7.747 0.020 . 1 . . . . A 41 GLN HE21 . 30313 1 497 . 1 1 41 41 GLN HE22 H 1 6.737 0.020 . 1 . . . . A 41 GLN HE22 . 30313 1 498 . 1 1 41 41 GLN C C 13 179.300 0.400 . 1 . . . . A 41 GLN C . 30313 1 499 . 1 1 41 41 GLN CA C 13 58.785 0.400 . 1 . . . . A 41 GLN CA . 30313 1 500 . 1 1 41 41 GLN CB C 13 29.869 0.400 . 1 . . . . A 41 GLN CB . 30313 1 501 . 1 1 41 41 GLN CG C 13 34.993 0.400 . 1 . . . . A 41 GLN CG . 30313 1 502 . 1 1 41 41 GLN N N 15 120.269 0.400 . 1 . . . . A 41 GLN N . 30313 1 503 . 1 1 41 41 GLN NE2 N 15 112.055 0.400 . 1 . . . . A 41 GLN NE2 . 30313 1 504 . 1 1 42 42 LYS H H 1 8.995 0.020 . 1 . . . . A 42 LYS H . 30313 1 505 . 1 1 42 42 LYS HA H 1 3.703 0.020 . 1 . . . . A 42 LYS HA . 30313 1 506 . 1 1 42 42 LYS HB2 H 1 1.510 0.020 . 2 . . . . A 42 LYS HB2 . 30313 1 507 . 1 1 42 42 LYS HB3 H 1 1.985 0.020 . 2 . . . . A 42 LYS HB3 . 30313 1 508 . 1 1 42 42 LYS HG2 H 1 0.904 0.020 . 2 . . . . A 42 LYS HG2 . 30313 1 509 . 1 1 42 42 LYS HG3 H 1 1.516 0.020 . 2 . . . . A 42 LYS HG3 . 30313 1 510 . 1 1 42 42 LYS HD2 H 1 1.458 0.020 . 2 . . . . A 42 LYS HD2 . 30313 1 511 . 1 1 42 42 LYS HD3 H 1 1.722 0.020 . 2 . . . . A 42 LYS HD3 . 30313 1 512 . 1 1 42 42 LYS HE2 H 1 3.037 0.020 . 2 . . . . A 42 LYS HE2 . 30313 1 513 . 1 1 42 42 LYS HE3 H 1 3.125 0.020 . 2 . . . . A 42 LYS HE3 . 30313 1 514 . 1 1 42 42 LYS C C 13 178.582 0.400 . 1 . . . . A 42 LYS C . 30313 1 515 . 1 1 42 42 LYS CA C 13 60.526 0.400 . 1 . . . . A 42 LYS CA . 30313 1 516 . 1 1 42 42 LYS CB C 13 33.027 0.400 . 1 . . . . A 42 LYS CB . 30313 1 517 . 1 1 42 42 LYS CG C 13 27.042 0.400 . 1 . . . . A 42 LYS CG . 30313 1 518 . 1 1 42 42 LYS CD C 13 30.281 0.400 . 1 . . . . A 42 LYS CD . 30313 1 519 . 1 1 42 42 LYS CE C 13 42.166 0.400 . 1 . . . . A 42 LYS CE . 30313 1 520 . 1 1 42 42 LYS N N 15 119.719 0.400 . 1 . . . . A 42 LYS N . 30313 1 521 . 1 1 43 43 ASN H H 1 8.096 0.020 . 1 . . . . A 43 ASN H . 30313 1 522 . 1 1 43 43 ASN HA H 1 4.297 0.020 . 1 . . . . A 43 ASN HA . 30313 1 523 . 1 1 43 43 ASN HB2 H 1 2.738 0.020 . 2 . . . . A 43 ASN HB2 . 30313 1 524 . 1 1 43 43 ASN HB3 H 1 2.777 0.020 . 2 . . . . A 43 ASN HB3 . 30313 1 525 . 1 1 43 43 ASN HD21 H 1 7.593 0.020 . 1 . . . . A 43 ASN HD21 . 30313 1 526 . 1 1 43 43 ASN HD22 H 1 6.584 0.020 . 1 . . . . A 43 ASN HD22 . 30313 1 527 . 1 1 43 43 ASN C C 13 178.000 0.400 . 1 . . . . A 43 ASN C . 30313 1 528 . 1 1 43 43 ASN CA C 13 56.080 0.400 . 1 . . . . A 43 ASN CA . 30313 1 529 . 1 1 43 43 ASN CB C 13 37.670 0.400 . 1 . . . . A 43 ASN CB . 30313 1 530 . 1 1 43 43 ASN N N 15 117.010 0.400 . 1 . . . . A 43 ASN N . 30313 1 531 . 1 1 43 43 ASN ND2 N 15 111.797 0.400 . 1 . . . . A 43 ASN ND2 . 30313 1 532 . 1 1 44 44 GLU H H 1 8.047 0.020 . 1 . . . . A 44 GLU H . 30313 1 533 . 1 1 44 44 GLU HA H 1 3.976 0.020 . 1 . . . . A 44 GLU HA . 30313 1 534 . 1 1 44 44 GLU HB2 H 1 1.912 0.020 . 2 . . . . A 44 GLU HB2 . 30313 1 535 . 1 1 44 44 GLU HB3 H 1 2.068 0.020 . 2 . . . . A 44 GLU HB3 . 30313 1 536 . 1 1 44 44 GLU HG2 H 1 1.906 0.020 . 2 . . . . A 44 GLU HG2 . 30313 1 537 . 1 1 44 44 GLU HG3 H 1 2.230 0.020 . 2 . . . . A 44 GLU HG3 . 30313 1 538 . 1 1 44 44 GLU C C 13 179.200 0.400 . 1 . . . . A 44 GLU C . 30313 1 539 . 1 1 44 44 GLU CA C 13 59.557 0.400 . 1 . . . . A 44 GLU CA . 30313 1 540 . 1 1 44 44 GLU CB C 13 29.243 0.400 . 1 . . . . A 44 GLU CB . 30313 1 541 . 1 1 44 44 GLU CG C 13 35.796 0.400 . 1 . . . . A 44 GLU CG . 30313 1 542 . 1 1 44 44 GLU N N 15 121.703 0.400 . 1 . . . . A 44 GLU N . 30313 1 543 . 1 1 45 45 PHE H H 1 8.212 0.020 . 1 . . . . A 45 PHE H . 30313 1 544 . 1 1 45 45 PHE HA H 1 4.140 0.020 . 1 . . . . A 45 PHE HA . 30313 1 545 . 1 1 45 45 PHE HB2 H 1 2.934 0.020 . 1 . . . . A 45 PHE HB2 . 30313 1 546 . 1 1 45 45 PHE HB3 H 1 2.781 0.020 . 1 . . . . A 45 PHE HB3 . 30313 1 547 . 1 1 45 45 PHE HD1 H 1 7.330 0.020 . 3 . . . . A 45 PHE HD1 . 30313 1 548 . 1 1 45 45 PHE HD2 H 1 7.330 0.020 . 3 . . . . A 45 PHE HD2 . 30313 1 549 . 1 1 45 45 PHE HE1 H 1 7.504 0.020 . 3 . . . . A 45 PHE HE1 . 30313 1 550 . 1 1 45 45 PHE HE2 H 1 7.504 0.020 . 3 . . . . A 45 PHE HE2 . 30313 1 551 . 1 1 45 45 PHE HZ H 1 7.331 0.020 . 1 . . . . A 45 PHE HZ . 30313 1 552 . 1 1 45 45 PHE C C 13 178.300 0.400 . 1 . . . . A 45 PHE C . 30313 1 553 . 1 1 45 45 PHE CA C 13 64.046 0.400 . 1 . . . . A 45 PHE CA . 30313 1 554 . 1 1 45 45 PHE CB C 13 39.562 0.400 . 1 . . . . A 45 PHE CB . 30313 1 555 . 1 1 45 45 PHE CD1 C 13 131.356 0.400 . 3 . . . . A 45 PHE CD1 . 30313 1 556 . 1 1 45 45 PHE CE1 C 13 131.882 0.400 . 3 . . . . A 45 PHE CE1 . 30313 1 557 . 1 1 45 45 PHE CZ C 13 129.885 0.400 . 1 . . . . A 45 PHE CZ . 30313 1 558 . 1 1 45 45 PHE N N 15 116.044 0.400 . 1 . . . . A 45 PHE N . 30313 1 559 . 1 1 46 46 LYS H H 1 8.563 0.020 . 1 . . . . A 46 LYS H . 30313 1 560 . 1 1 46 46 LYS HA H 1 3.777 0.020 . 1 . . . . A 46 LYS HA . 30313 1 561 . 1 1 46 46 LYS HB2 H 1 1.845 0.020 . 2 . . . . A 46 LYS HB2 . 30313 1 562 . 1 1 46 46 LYS HB3 H 1 1.962 0.020 . 2 . . . . A 46 LYS HB3 . 30313 1 563 . 1 1 46 46 LYS HG2 H 1 0.987 0.020 . 2 . . . . A 46 LYS HG2 . 30313 1 564 . 1 1 46 46 LYS HG3 H 1 1.874 0.020 . 2 . . . . A 46 LYS HG3 . 30313 1 565 . 1 1 46 46 LYS HD2 H 1 1.611 0.020 . 2 . . . . A 46 LYS HD2 . 30313 1 566 . 1 1 46 46 LYS HD3 H 1 1.724 0.020 . 2 . . . . A 46 LYS HD3 . 30313 1 567 . 1 1 46 46 LYS HE2 H 1 2.664 0.020 . 2 . . . . A 46 LYS HE2 . 30313 1 568 . 1 1 46 46 LYS HE3 H 1 2.775 0.020 . 2 . . . . A 46 LYS HE3 . 30313 1 569 . 1 1 46 46 LYS C C 13 177.671 0.400 . 1 . . . . A 46 LYS C . 30313 1 570 . 1 1 46 46 LYS CA C 13 62.016 0.400 . 1 . . . . A 46 LYS CA . 30313 1 571 . 1 1 46 46 LYS CB C 13 31.496 0.400 . 1 . . . . A 46 LYS CB . 30313 1 572 . 1 1 46 46 LYS CG C 13 27.325 0.400 . 1 . . . . A 46 LYS CG . 30313 1 573 . 1 1 46 46 LYS CD C 13 29.573 0.400 . 1 . . . . A 46 LYS CD . 30313 1 574 . 1 1 46 46 LYS CE C 13 41.552 0.400 . 1 . . . . A 46 LYS CE . 30313 1 575 . 1 1 46 46 LYS N N 15 117.779 0.400 . 1 . . . . A 46 LYS N . 30313 1 576 . 1 1 47 47 THR H H 1 8.094 0.020 . 1 . . . . A 47 THR H . 30313 1 577 . 1 1 47 47 THR HA H 1 3.956 0.020 . 1 . . . . A 47 THR HA . 30313 1 578 . 1 1 47 47 THR HB H 1 4.223 0.020 . 1 . . . . A 47 THR HB . 30313 1 579 . 1 1 47 47 THR HG21 H 1 1.183 0.020 . 1 . . . . A 47 THR HG21 . 30313 1 580 . 1 1 47 47 THR HG22 H 1 1.183 0.020 . 1 . . . . A 47 THR HG22 . 30313 1 581 . 1 1 47 47 THR HG23 H 1 1.183 0.020 . 1 . . . . A 47 THR HG23 . 30313 1 582 . 1 1 47 47 THR C C 13 176.183 0.400 . 1 . . . . A 47 THR C . 30313 1 583 . 1 1 47 47 THR CA C 13 66.719 0.400 . 1 . . . . A 47 THR CA . 30313 1 584 . 1 1 47 47 THR CB C 13 68.775 0.400 . 1 . . . . A 47 THR CB . 30313 1 585 . 1 1 47 47 THR CG2 C 13 21.339 0.400 . 1 . . . . A 47 THR CG2 . 30313 1 586 . 1 1 47 47 THR N N 15 115.279 0.400 . 1 . . . . A 47 THR N . 30313 1 587 . 1 1 48 48 LYS H H 1 7.787 0.020 . 1 . . . . A 48 LYS H . 30313 1 588 . 1 1 48 48 LYS HA H 1 3.993 0.020 . 1 . . . . A 48 LYS HA . 30313 1 589 . 1 1 48 48 LYS HB2 H 1 1.876 0.020 . 2 . . . . A 48 LYS HB2 . 30313 1 590 . 1 1 48 48 LYS HB3 H 1 1.921 0.020 . 2 . . . . A 48 LYS HB3 . 30313 1 591 . 1 1 48 48 LYS HG2 H 1 1.404 0.020 . 2 . . . . A 48 LYS HG2 . 30313 1 592 . 1 1 48 48 LYS HG3 H 1 1.584 0.020 . 2 . . . . A 48 LYS HG3 . 30313 1 593 . 1 1 48 48 LYS HD2 H 1 1.343 0.020 . 2 . . . . A 48 LYS HD2 . 30313 1 594 . 1 1 48 48 LYS HD3 H 1 1.584 0.020 . 2 . . . . A 48 LYS HD3 . 30313 1 595 . 1 1 48 48 LYS HE2 H 1 2.784 0.020 . 2 . . . . A 48 LYS HE2 . 30313 1 596 . 1 1 48 48 LYS HE3 H 1 2.784 0.020 . 2 . . . . A 48 LYS HE3 . 30313 1 597 . 1 1 48 48 LYS C C 13 179.800 0.400 . 1 . . . . A 48 LYS C . 30313 1 598 . 1 1 48 48 LYS CA C 13 59.599 0.400 . 1 . . . . A 48 LYS CA . 30313 1 599 . 1 1 48 48 LYS CB C 13 32.698 0.400 . 1 . . . . A 48 LYS CB . 30313 1 600 . 1 1 48 48 LYS CG C 13 25.977 0.400 . 1 . . . . A 48 LYS CG . 30313 1 601 . 1 1 48 48 LYS CD C 13 29.239 0.400 . 1 . . . . A 48 LYS CD . 30313 1 602 . 1 1 48 48 LYS CE C 13 41.960 0.400 . 1 . . . . A 48 LYS CE . 30313 1 603 . 1 1 48 48 LYS N N 15 120.474 0.400 . 1 . . . . A 48 LYS N . 30313 1 604 . 1 1 49 49 ILE H H 1 8.518 0.020 . 1 . . . . A 49 ILE H . 30313 1 605 . 1 1 49 49 ILE HA H 1 3.398 0.020 . 1 . . . . A 49 ILE HA . 30313 1 606 . 1 1 49 49 ILE HB H 1 1.922 0.020 . 1 . . . . A 49 ILE HB . 30313 1 607 . 1 1 49 49 ILE HG12 H 1 0.801 0.020 . 2 . . . . A 49 ILE HG12 . 30313 1 608 . 1 1 49 49 ILE HG13 H 1 2.045 0.020 . 2 . . . . A 49 ILE HG13 . 30313 1 609 . 1 1 49 49 ILE HG21 H 1 0.859 0.020 . 1 . . . . A 49 ILE HG21 . 30313 1 610 . 1 1 49 49 ILE HG22 H 1 0.859 0.020 . 1 . . . . A 49 ILE HG22 . 30313 1 611 . 1 1 49 49 ILE HG23 H 1 0.859 0.020 . 1 . . . . A 49 ILE HG23 . 30313 1 612 . 1 1 49 49 ILE HD11 H 1 0.685 0.020 . 1 . . . . A 49 ILE HD11 . 30313 1 613 . 1 1 49 49 ILE HD12 H 1 0.685 0.020 . 1 . . . . A 49 ILE HD12 . 30313 1 614 . 1 1 49 49 ILE HD13 H 1 0.685 0.020 . 1 . . . . A 49 ILE HD13 . 30313 1 615 . 1 1 49 49 ILE C C 13 177.200 0.400 . 1 . . . . A 49 ILE C . 30313 1 616 . 1 1 49 49 ILE CA C 13 65.321 0.400 . 1 . . . . A 49 ILE CA . 30313 1 617 . 1 1 49 49 ILE CB C 13 38.128 0.400 . 1 . . . . A 49 ILE CB . 30313 1 618 . 1 1 49 49 ILE CG1 C 13 30.293 0.400 . 1 . . . . A 49 ILE CG1 . 30313 1 619 . 1 1 49 49 ILE CG2 C 13 17.228 0.400 . 1 . . . . A 49 ILE CG2 . 30313 1 620 . 1 1 49 49 ILE CD1 C 13 14.944 0.400 . 1 . . . . A 49 ILE CD1 . 30313 1 621 . 1 1 49 49 ILE N N 15 121.133 0.400 . 1 . . . . A 49 ILE N . 30313 1 622 . 1 1 50 50 ASP H H 1 7.933 0.020 . 1 . . . . A 50 ASP H . 30313 1 623 . 1 1 50 50 ASP HA H 1 4.326 0.020 . 1 . . . . A 50 ASP HA . 30313 1 624 . 1 1 50 50 ASP HB2 H 1 2.644 0.020 . 2 . . . . A 50 ASP HB2 . 30313 1 625 . 1 1 50 50 ASP HB3 H 1 2.905 0.020 . 2 . . . . A 50 ASP HB3 . 30313 1 626 . 1 1 50 50 ASP C C 13 178.800 0.400 . 1 . . . . A 50 ASP C . 30313 1 627 . 1 1 50 50 ASP CA C 13 57.777 0.400 . 1 . . . . A 50 ASP CA . 30313 1 628 . 1 1 50 50 ASP CB C 13 40.098 0.400 . 1 . . . . A 50 ASP CB . 30313 1 629 . 1 1 50 50 ASP N N 15 118.168 0.400 . 1 . . . . A 50 ASP N . 30313 1 630 . 1 1 51 51 GLU H H 1 7.665 0.020 . 1 . . . . A 51 GLU H . 30313 1 631 . 1 1 51 51 GLU HA H 1 4.129 0.020 . 1 . . . . A 51 GLU HA . 30313 1 632 . 1 1 51 51 GLU HB2 H 1 2.011 0.020 . 2 . . . . A 51 GLU HB2 . 30313 1 633 . 1 1 51 51 GLU HB3 H 1 2.109 0.020 . 2 . . . . A 51 GLU HB3 . 30313 1 634 . 1 1 51 51 GLU HG2 H 1 2.293 0.020 . 2 . . . . A 51 GLU HG2 . 30313 1 635 . 1 1 51 51 GLU HG3 H 1 2.477 0.020 . 2 . . . . A 51 GLU HG3 . 30313 1 636 . 1 1 51 51 GLU C C 13 176.000 0.400 . 1 . . . . A 51 GLU C . 30313 1 637 . 1 1 51 51 GLU CA C 13 57.092 0.400 . 1 . . . . A 51 GLU CA . 30313 1 638 . 1 1 51 51 GLU CB C 13 30.348 0.400 . 1 . . . . A 51 GLU CB . 30313 1 639 . 1 1 51 51 GLU CG C 13 36.212 0.400 . 1 . . . . A 51 GLU CG . 30313 1 640 . 1 1 51 51 GLU N N 15 116.055 0.400 . 1 . . . . A 51 GLU N . 30313 1 641 . 1 1 52 52 THR H H 1 7.354 0.020 . 1 . . . . A 52 THR H . 30313 1 642 . 1 1 52 52 THR HA H 1 4.363 0.020 . 1 . . . . A 52 THR HA . 30313 1 643 . 1 1 52 52 THR HB H 1 4.059 0.020 . 1 . . . . A 52 THR HB . 30313 1 644 . 1 1 52 52 THR HG1 H 1 5.951 0.020 . 1 . . . . A 52 THR HG1 . 30313 1 645 . 1 1 52 52 THR HG21 H 1 1.183 0.020 . 1 . . . . A 52 THR HG21 . 30313 1 646 . 1 1 52 52 THR HG22 H 1 1.183 0.020 . 1 . . . . A 52 THR HG22 . 30313 1 647 . 1 1 52 52 THR HG23 H 1 1.183 0.020 . 1 . . . . A 52 THR HG23 . 30313 1 648 . 1 1 52 52 THR C C 13 172.600 0.400 . 1 . . . . A 52 THR C . 30313 1 649 . 1 1 52 52 THR CA C 13 62.316 0.400 . 1 . . . . A 52 THR CA . 30313 1 650 . 1 1 52 52 THR CB C 13 69.482 0.400 . 1 . . . . A 52 THR CB . 30313 1 651 . 1 1 52 52 THR CG2 C 13 21.667 0.400 . 1 . . . . A 52 THR CG2 . 30313 1 652 . 1 1 52 52 THR N N 15 116.032 0.400 . 1 . . . . A 52 THR N . 30313 1 653 . 1 1 53 53 ASN H H 1 8.649 0.020 . 1 . . . . A 53 ASN H . 30313 1 654 . 1 1 53 53 ASN HA H 1 5.032 0.020 . 1 . . . . A 53 ASN HA . 30313 1 655 . 1 1 53 53 ASN HB2 H 1 2.586 0.020 . 2 . . . . A 53 ASN HB2 . 30313 1 656 . 1 1 53 53 ASN HB3 H 1 2.958 0.020 . 2 . . . . A 53 ASN HB3 . 30313 1 657 . 1 1 53 53 ASN HD21 H 1 7.574 0.020 . 1 . . . . A 53 ASN HD21 . 30313 1 658 . 1 1 53 53 ASN HD22 H 1 6.980 0.020 . 1 . . . . A 53 ASN HD22 . 30313 1 659 . 1 1 53 53 ASN C C 13 173.600 0.400 . 1 . . . . A 53 ASN C . 30313 1 660 . 1 1 53 53 ASN CA C 13 51.996 0.400 . 1 . . . . A 53 ASN CA . 30313 1 661 . 1 1 53 53 ASN CB C 13 40.145 0.400 . 1 . . . . A 53 ASN CB . 30313 1 662 . 1 1 53 53 ASN N N 15 122.827 0.400 . 1 . . . . A 53 ASN N . 30313 1 663 . 1 1 53 53 ASN ND2 N 15 114.311 0.400 . 1 . . . . A 53 ASN ND2 . 30313 1 664 . 1 1 54 54 ASP H H 1 7.681 0.020 . 1 . . . . A 54 ASP H . 30313 1 665 . 1 1 54 54 ASP HA H 1 4.805 0.020 . 1 . . . . A 54 ASP HA . 30313 1 666 . 1 1 54 54 ASP HB2 H 1 2.661 0.020 . 2 . . . . A 54 ASP HB2 . 30313 1 667 . 1 1 54 54 ASP HB3 H 1 2.809 0.020 . 2 . . . . A 54 ASP HB3 . 30313 1 668 . 1 1 54 54 ASP C C 13 176.236 0.400 . 1 . . . . A 54 ASP C . 30313 1 669 . 1 1 54 54 ASP CA C 13 53.540 0.400 . 1 . . . . A 54 ASP CA . 30313 1 670 . 1 1 54 54 ASP CB C 13 43.343 0.400 . 1 . . . . A 54 ASP CB . 30313 1 671 . 1 1 54 54 ASP N N 15 120.816 0.400 . 1 . . . . A 54 ASP N . 30313 1 672 . 1 1 55 55 SER H H 1 9.004 0.020 . 1 . . . . A 55 SER H . 30313 1 673 . 1 1 55 55 SER HA H 1 4.220 0.020 . 1 . . . . A 55 SER HA . 30313 1 674 . 1 1 55 55 SER HB2 H 1 4.091 0.020 . 2 . . . . A 55 SER HB2 . 30313 1 675 . 1 1 55 55 SER HB3 H 1 4.131 0.020 . 2 . . . . A 55 SER HB3 . 30313 1 676 . 1 1 55 55 SER C C 13 175.852 0.400 . 1 . . . . A 55 SER C . 30313 1 677 . 1 1 55 55 SER CA C 13 62.512 0.400 . 1 . . . . A 55 SER CA . 30313 1 678 . 1 1 55 55 SER CB C 13 62.820 0.400 . 1 . . . . A 55 SER CB . 30313 1 679 . 1 1 55 55 SER N N 15 121.651 0.400 . 1 . . . . A 55 SER N . 30313 1 680 . 1 1 56 56 ASP H H 1 8.300 0.020 . 1 . . . . A 56 ASP H . 30313 1 681 . 1 1 56 56 ASP HA H 1 4.536 0.020 . 1 . . . . A 56 ASP HA . 30313 1 682 . 1 1 56 56 ASP HB2 H 1 2.672 0.020 . 2 . . . . A 56 ASP HB2 . 30313 1 683 . 1 1 56 56 ASP HB3 H 1 2.833 0.020 . 2 . . . . A 56 ASP HB3 . 30313 1 684 . 1 1 56 56 ASP C C 13 179.100 0.400 . 1 . . . . A 56 ASP C . 30313 1 685 . 1 1 56 56 ASP CA C 13 57.679 0.400 . 1 . . . . A 56 ASP CA . 30313 1 686 . 1 1 56 56 ASP CB C 13 39.840 0.400 . 1 . . . . A 56 ASP CB . 30313 1 687 . 1 1 56 56 ASP N N 15 121.030 0.400 . 1 . . . . A 56 ASP N . 30313 1 688 . 1 1 57 57 ALA H H 1 8.089 0.020 . 1 . . . . A 57 ALA H . 30313 1 689 . 1 1 57 57 ALA HA H 1 4.238 0.020 . 1 . . . . A 57 ALA HA . 30313 1 690 . 1 1 57 57 ALA HB1 H 1 1.569 0.020 . 1 . . . . A 57 ALA HB1 . 30313 1 691 . 1 1 57 57 ALA HB2 H 1 1.569 0.020 . 1 . . . . A 57 ALA HB2 . 30313 1 692 . 1 1 57 57 ALA HB3 H 1 1.569 0.020 . 1 . . . . A 57 ALA HB3 . 30313 1 693 . 1 1 57 57 ALA C C 13 181.200 0.400 . 1 . . . . A 57 ALA C . 30313 1 694 . 1 1 57 57 ALA CA C 13 54.580 0.400 . 1 . . . . A 57 ALA CA . 30313 1 695 . 1 1 57 57 ALA CB C 13 18.838 0.400 . 1 . . . . A 57 ALA CB . 30313 1 696 . 1 1 57 57 ALA N N 15 124.167 0.400 . 1 . . . . A 57 ALA N . 30313 1 697 . 1 1 58 58 LEU H H 1 8.145 0.020 . 1 . . . . A 58 LEU H . 30313 1 698 . 1 1 58 58 LEU HA H 1 3.929 0.020 . 1 . . . . A 58 LEU HA . 30313 1 699 . 1 1 58 58 LEU HB2 H 1 0.670 0.020 . 2 . . . . A 58 LEU HB2 . 30313 1 700 . 1 1 58 58 LEU HB3 H 1 1.715 0.020 . 2 . . . . A 58 LEU HB3 . 30313 1 701 . 1 1 58 58 LEU HG H 1 1.427 0.020 . 1 . . . . A 58 LEU HG . 30313 1 702 . 1 1 58 58 LEU HD11 H 1 0.406 0.020 . 2 . . . . A 58 LEU HD11 . 30313 1 703 . 1 1 58 58 LEU HD12 H 1 0.406 0.020 . 2 . . . . A 58 LEU HD12 . 30313 1 704 . 1 1 58 58 LEU HD13 H 1 0.406 0.020 . 2 . . . . A 58 LEU HD13 . 30313 1 705 . 1 1 58 58 LEU HD21 H 1 0.632 0.020 . 2 . . . . A 58 LEU HD21 . 30313 1 706 . 1 1 58 58 LEU HD22 H 1 0.632 0.020 . 2 . . . . A 58 LEU HD22 . 30313 1 707 . 1 1 58 58 LEU HD23 H 1 0.632 0.020 . 2 . . . . A 58 LEU HD23 . 30313 1 708 . 1 1 58 58 LEU C C 13 178.415 0.400 . 1 . . . . A 58 LEU C . 30313 1 709 . 1 1 58 58 LEU CA C 13 58.117 0.400 . 1 . . . . A 58 LEU CA . 30313 1 710 . 1 1 58 58 LEU CB C 13 41.434 0.400 . 1 . . . . A 58 LEU CB . 30313 1 711 . 1 1 58 58 LEU CG C 13 26.841 0.400 . 1 . . . . A 58 LEU CG . 30313 1 712 . 1 1 58 58 LEU CD1 C 13 25.478 0.400 . 2 . . . . A 58 LEU CD1 . 30313 1 713 . 1 1 58 58 LEU CD2 C 13 24.153 0.400 . 2 . . . . A 58 LEU CD2 . 30313 1 714 . 1 1 58 58 LEU N N 15 121.131 0.400 . 1 . . . . A 58 LEU N . 30313 1 715 . 1 1 59 59 LEU H H 1 8.096 0.020 . 1 . . . . A 59 LEU H . 30313 1 716 . 1 1 59 59 LEU HA H 1 4.337 0.020 . 1 . . . . A 59 LEU HA . 30313 1 717 . 1 1 59 59 LEU HB2 H 1 2.065 0.020 . 1 . . . . A 59 LEU HB2 . 30313 1 718 . 1 1 59 59 LEU HB3 H 1 1.737 0.020 . 1 . . . . A 59 LEU HB3 . 30313 1 719 . 1 1 59 59 LEU HG H 1 2.067 0.020 . 1 . . . . A 59 LEU HG . 30313 1 720 . 1 1 59 59 LEU HD11 H 1 1.059 0.020 . 2 . . . . A 59 LEU HD11 . 30313 1 721 . 1 1 59 59 LEU HD12 H 1 1.059 0.020 . 2 . . . . A 59 LEU HD12 . 30313 1 722 . 1 1 59 59 LEU HD13 H 1 1.059 0.020 . 2 . . . . A 59 LEU HD13 . 30313 1 723 . 1 1 59 59 LEU HD21 H 1 1.114 0.020 . 2 . . . . A 59 LEU HD21 . 30313 1 724 . 1 1 59 59 LEU HD22 H 1 1.114 0.020 . 2 . . . . A 59 LEU HD22 . 30313 1 725 . 1 1 59 59 LEU HD23 H 1 1.114 0.020 . 2 . . . . A 59 LEU HD23 . 30313 1 726 . 1 1 59 59 LEU C C 13 179.957 0.400 . 1 . . . . A 59 LEU C . 30313 1 727 . 1 1 59 59 LEU CA C 13 57.808 0.400 . 1 . . . . A 59 LEU CA . 30313 1 728 . 1 1 59 59 LEU CB C 13 41.735 0.400 . 1 . . . . A 59 LEU CB . 30313 1 729 . 1 1 59 59 LEU CG C 13 26.993 0.400 . 1 . . . . A 59 LEU CG . 30313 1 730 . 1 1 59 59 LEU CD1 C 13 25.142 0.400 . 2 . . . . A 59 LEU CD1 . 30313 1 731 . 1 1 59 59 LEU CD2 C 13 24.071 0.400 . 2 . . . . A 59 LEU CD2 . 30313 1 732 . 1 1 59 59 LEU N N 15 119.889 0.400 . 1 . . . . A 59 LEU N . 30313 1 733 . 1 1 60 60 GLU H H 1 7.733 0.020 . 1 . . . . A 60 GLU H . 30313 1 734 . 1 1 60 60 GLU HA H 1 4.258 0.020 . 1 . . . . A 60 GLU HA . 30313 1 735 . 1 1 60 60 GLU HB2 H 1 2.152 0.020 . 2 . . . . A 60 GLU HB2 . 30313 1 736 . 1 1 60 60 GLU HB3 H 1 2.152 0.020 . 2 . . . . A 60 GLU HB3 . 30313 1 737 . 1 1 60 60 GLU HG2 H 1 2.330 0.020 . 2 . . . . A 60 GLU HG2 . 30313 1 738 . 1 1 60 60 GLU HG3 H 1 2.370 0.020 . 2 . . . . A 60 GLU HG3 . 30313 1 739 . 1 1 60 60 GLU C C 13 179.100 0.400 . 1 . . . . A 60 GLU C . 30313 1 740 . 1 1 60 60 GLU CA C 13 59.058 0.400 . 1 . . . . A 60 GLU CA . 30313 1 741 . 1 1 60 60 GLU CB C 13 28.911 0.400 . 1 . . . . A 60 GLU CB . 30313 1 742 . 1 1 60 60 GLU CG C 13 35.763 0.400 . 1 . . . . A 60 GLU CG . 30313 1 743 . 1 1 60 60 GLU N N 15 119.496 0.400 . 1 . . . . A 60 GLU N . 30313 1 744 . 1 1 61 61 LEU H H 1 8.017 0.020 . 1 . . . . A 61 LEU H . 30313 1 745 . 1 1 61 61 LEU HA H 1 4.213 0.020 . 1 . . . . A 61 LEU HA . 30313 1 746 . 1 1 61 61 LEU HB2 H 1 2.199 0.020 . 1 . . . . A 61 LEU HB2 . 30313 1 747 . 1 1 61 61 LEU HB3 H 1 1.459 0.020 . 1 . . . . A 61 LEU HB3 . 30313 1 748 . 1 1 61 61 LEU HG H 1 1.994 0.020 . 1 . . . . A 61 LEU HG . 30313 1 749 . 1 1 61 61 LEU HD11 H 1 0.916 0.020 . 2 . . . . A 61 LEU HD11 . 30313 1 750 . 1 1 61 61 LEU HD12 H 1 0.916 0.020 . 2 . . . . A 61 LEU HD12 . 30313 1 751 . 1 1 61 61 LEU HD13 H 1 0.916 0.020 . 2 . . . . A 61 LEU HD13 . 30313 1 752 . 1 1 61 61 LEU HD21 H 1 1.097 0.020 . 2 . . . . A 61 LEU HD21 . 30313 1 753 . 1 1 61 61 LEU HD22 H 1 1.097 0.020 . 2 . . . . A 61 LEU HD22 . 30313 1 754 . 1 1 61 61 LEU HD23 H 1 1.097 0.020 . 2 . . . . A 61 LEU HD23 . 30313 1 755 . 1 1 61 61 LEU C C 13 178.061 0.400 . 1 . . . . A 61 LEU C . 30313 1 756 . 1 1 61 61 LEU CA C 13 58.379 0.400 . 1 . . . . A 61 LEU CA . 30313 1 757 . 1 1 61 61 LEU CB C 13 42.296 0.400 . 1 . . . . A 61 LEU CB . 30313 1 758 . 1 1 61 61 LEU CG C 13 27.279 0.400 . 1 . . . . A 61 LEU CG . 30313 1 759 . 1 1 61 61 LEU CD1 C 13 26.308 0.400 . 2 . . . . A 61 LEU CD1 . 30313 1 760 . 1 1 61 61 LEU CD2 C 13 24.233 0.400 . 2 . . . . A 61 LEU CD2 . 30313 1 761 . 1 1 61 61 LEU N N 15 121.168 0.400 . 1 . . . . A 61 LEU N . 30313 1 762 . 1 1 62 62 GLU H H 1 8.285 0.020 . 1 . . . . A 62 GLU H . 30313 1 763 . 1 1 62 62 GLU HA H 1 3.265 0.020 . 1 . . . . A 62 GLU HA . 30313 1 764 . 1 1 62 62 GLU HB2 H 1 1.870 0.020 . 2 . . . . A 62 GLU HB2 . 30313 1 765 . 1 1 62 62 GLU HB3 H 1 2.308 0.020 . 2 . . . . A 62 GLU HB3 . 30313 1 766 . 1 1 62 62 GLU HG2 H 1 1.867 0.020 . 2 . . . . A 62 GLU HG2 . 30313 1 767 . 1 1 62 62 GLU HG3 H 1 1.867 0.020 . 2 . . . . A 62 GLU HG3 . 30313 1 768 . 1 1 62 62 GLU C C 13 178.442 0.400 . 1 . . . . A 62 GLU C . 30313 1 769 . 1 1 62 62 GLU CA C 13 58.237 0.400 . 1 . . . . A 62 GLU CA . 30313 1 770 . 1 1 62 62 GLU CB C 13 29.215 0.400 . 1 . . . . A 62 GLU CB . 30313 1 771 . 1 1 62 62 GLU CG C 13 35.359 0.400 . 1 . . . . A 62 GLU CG . 30313 1 772 . 1 1 62 62 GLU N N 15 119.493 0.400 . 1 . . . . A 62 GLU N . 30313 1 773 . 1 1 63 63 ASN H H 1 8.119 0.020 . 1 . . . . A 63 ASN H . 30313 1 774 . 1 1 63 63 ASN HA H 1 4.334 0.020 . 1 . . . . A 63 ASN HA . 30313 1 775 . 1 1 63 63 ASN HB2 H 1 2.875 0.020 . 2 . . . . A 63 ASN HB2 . 30313 1 776 . 1 1 63 63 ASN HB3 H 1 2.968 0.020 . 2 . . . . A 63 ASN HB3 . 30313 1 777 . 1 1 63 63 ASN HD21 H 1 7.632 0.020 . 1 . . . . A 63 ASN HD21 . 30313 1 778 . 1 1 63 63 ASN HD22 H 1 6.814 0.020 . 1 . . . . A 63 ASN HD22 . 30313 1 779 . 1 1 63 63 ASN C C 13 178.200 0.400 . 1 . . . . A 63 ASN C . 30313 1 780 . 1 1 63 63 ASN CA C 13 56.095 0.400 . 1 . . . . A 63 ASN CA . 30313 1 781 . 1 1 63 63 ASN CB C 13 38.037 0.400 . 1 . . . . A 63 ASN CB . 30313 1 782 . 1 1 63 63 ASN N N 15 117.989 0.400 . 1 . . . . A 63 ASN N . 30313 1 783 . 1 1 63 63 ASN ND2 N 15 112.424 0.400 . 1 . . . . A 63 ASN ND2 . 30313 1 784 . 1 1 64 64 GLN H H 1 8.359 0.020 . 1 . . . . A 64 GLN H . 30313 1 785 . 1 1 64 64 GLN HA H 1 4.197 0.020 . 1 . . . . A 64 GLN HA . 30313 1 786 . 1 1 64 64 GLN HB2 H 1 2.378 0.020 . 2 . . . . A 64 GLN HB2 . 30313 1 787 . 1 1 64 64 GLN HB3 H 1 2.603 0.020 . 2 . . . . A 64 GLN HB3 . 30313 1 788 . 1 1 64 64 GLN HG2 H 1 2.500 0.020 . 2 . . . . A 64 GLN HG2 . 30313 1 789 . 1 1 64 64 GLN HG3 H 1 2.812 0.020 . 2 . . . . A 64 GLN HG3 . 30313 1 790 . 1 1 64 64 GLN HE21 H 1 7.727 0.020 . 1 . . . . A 64 GLN HE21 . 30313 1 791 . 1 1 64 64 GLN HE22 H 1 6.736 0.020 . 1 . . . . A 64 GLN HE22 . 30313 1 792 . 1 1 64 64 GLN C C 13 180.100 0.400 . 1 . . . . A 64 GLN C . 30313 1 793 . 1 1 64 64 GLN CA C 13 59.153 0.400 . 1 . . . . A 64 GLN CA . 30313 1 794 . 1 1 64 64 GLN CB C 13 28.562 0.400 . 1 . . . . A 64 GLN CB . 30313 1 795 . 1 1 64 64 GLN CG C 13 33.881 0.400 . 1 . . . . A 64 GLN CG . 30313 1 796 . 1 1 64 64 GLN N N 15 119.116 0.400 . 1 . . . . A 64 GLN N . 30313 1 797 . 1 1 64 64 GLN NE2 N 15 110.778 0.400 . 1 . . . . A 64 GLN NE2 . 30313 1 798 . 1 1 65 65 PHE H H 1 8.810 0.020 . 1 . . . . A 65 PHE H . 30313 1 799 . 1 1 65 65 PHE HA H 1 3.986 0.020 . 1 . . . . A 65 PHE HA . 30313 1 800 . 1 1 65 65 PHE HB2 H 1 1.029 0.020 . 2 . . . . A 65 PHE HB2 . 30313 1 801 . 1 1 65 65 PHE HB3 H 1 2.418 0.020 . 2 . . . . A 65 PHE HB3 . 30313 1 802 . 1 1 65 65 PHE HD1 H 1 6.621 0.020 . 3 . . . . A 65 PHE HD1 . 30313 1 803 . 1 1 65 65 PHE HD2 H 1 6.621 0.020 . 3 . . . . A 65 PHE HD2 . 30313 1 804 . 1 1 65 65 PHE HE1 H 1 6.971 0.020 . 3 . . . . A 65 PHE HE1 . 30313 1 805 . 1 1 65 65 PHE HE2 H 1 6.971 0.020 . 3 . . . . A 65 PHE HE2 . 30313 1 806 . 1 1 65 65 PHE HZ H 1 7.361 0.020 . 1 . . . . A 65 PHE HZ . 30313 1 807 . 1 1 65 65 PHE C C 13 177.900 0.400 . 1 . . . . A 65 PHE C . 30313 1 808 . 1 1 65 65 PHE CA C 13 60.531 0.400 . 1 . . . . A 65 PHE CA . 30313 1 809 . 1 1 65 65 PHE CB C 13 35.295 0.400 . 1 . . . . A 65 PHE CB . 30313 1 810 . 1 1 65 65 PHE CD1 C 13 132.739 0.400 . 3 . . . . A 65 PHE CD1 . 30313 1 811 . 1 1 65 65 PHE CE1 C 13 130.363 0.400 . 3 . . . . A 65 PHE CE1 . 30313 1 812 . 1 1 65 65 PHE CZ C 13 130.699 0.400 . 1 . . . . A 65 PHE CZ . 30313 1 813 . 1 1 65 65 PHE N N 15 119.383 0.400 . 1 . . . . A 65 PHE N . 30313 1 814 . 1 1 66 66 ASN H H 1 7.683 0.020 . 1 . . . . A 66 ASN H . 30313 1 815 . 1 1 66 66 ASN HA H 1 4.514 0.020 . 1 . . . . A 66 ASN HA . 30313 1 816 . 1 1 66 66 ASN HB2 H 1 2.779 0.020 . 1 . . . . A 66 ASN HB2 . 30313 1 817 . 1 1 66 66 ASN HB3 H 1 2.555 0.020 . 1 . . . . A 66 ASN HB3 . 30313 1 818 . 1 1 66 66 ASN HD21 H 1 7.080 0.020 . 2 . . . . A 66 ASN HD21 . 30313 1 819 . 1 1 66 66 ASN HD22 H 1 7.053 0.020 . 2 . . . . A 66 ASN HD22 . 30313 1 820 . 1 1 66 66 ASN C C 13 178.100 0.400 . 1 . . . . A 66 ASN C . 30313 1 821 . 1 1 66 66 ASN CA C 13 56.621 0.400 . 1 . . . . A 66 ASN CA . 30313 1 822 . 1 1 66 66 ASN CB C 13 37.926 0.400 . 1 . . . . A 66 ASN CB . 30313 1 823 . 1 1 66 66 ASN N N 15 122.816 0.400 . 1 . . . . A 66 ASN N . 30313 1 824 . 1 1 66 66 ASN ND2 N 15 115.636 0.400 . 1 . . . . A 66 ASN ND2 . 30313 1 825 . 1 1 67 67 GLU H H 1 8.350 0.020 . 1 . . . . A 67 GLU H . 30313 1 826 . 1 1 67 67 GLU HA H 1 4.475 0.020 . 1 . . . . A 67 GLU HA . 30313 1 827 . 1 1 67 67 GLU HB2 H 1 2.078 0.020 . 2 . . . . A 67 GLU HB2 . 30313 1 828 . 1 1 67 67 GLU HB3 H 1 2.176 0.020 . 2 . . . . A 67 GLU HB3 . 30313 1 829 . 1 1 67 67 GLU HG2 H 1 2.270 0.020 . 2 . . . . A 67 GLU HG2 . 30313 1 830 . 1 1 67 67 GLU HG3 H 1 2.400 0.020 . 2 . . . . A 67 GLU HG3 . 30313 1 831 . 1 1 67 67 GLU C C 13 178.486 0.400 . 1 . . . . A 67 GLU C . 30313 1 832 . 1 1 67 67 GLU CA C 13 58.815 0.400 . 1 . . . . A 67 GLU CA . 30313 1 833 . 1 1 67 67 GLU CB C 13 28.891 0.400 . 1 . . . . A 67 GLU CB . 30313 1 834 . 1 1 67 67 GLU CG C 13 34.966 0.400 . 1 . . . . A 67 GLU CG . 30313 1 835 . 1 1 67 67 GLU N N 15 123.477 0.400 . 1 . . . . A 67 GLU N . 30313 1 836 . 1 1 68 68 THR H H 1 8.372 0.020 . 1 . . . . A 68 THR H . 30313 1 837 . 1 1 68 68 THR HA H 1 3.990 0.020 . 1 . . . . A 68 THR HA . 30313 1 838 . 1 1 68 68 THR HB H 1 4.301 0.020 . 1 . . . . A 68 THR HB . 30313 1 839 . 1 1 68 68 THR HG21 H 1 1.388 0.020 . 1 . . . . A 68 THR HG21 . 30313 1 840 . 1 1 68 68 THR HG22 H 1 1.388 0.020 . 1 . . . . A 68 THR HG22 . 30313 1 841 . 1 1 68 68 THR HG23 H 1 1.388 0.020 . 1 . . . . A 68 THR HG23 . 30313 1 842 . 1 1 68 68 THR C C 13 176.289 0.400 . 1 . . . . A 68 THR C . 30313 1 843 . 1 1 68 68 THR CA C 13 67.268 0.400 . 1 . . . . A 68 THR CA . 30313 1 844 . 1 1 68 68 THR CB C 13 68.637 0.400 . 1 . . . . A 68 THR CB . 30313 1 845 . 1 1 68 68 THR CG2 C 13 21.679 0.400 . 1 . . . . A 68 THR CG2 . 30313 1 846 . 1 1 68 68 THR N N 15 116.810 0.400 . 1 . . . . A 68 THR N . 30313 1 847 . 1 1 69 69 ASN H H 1 8.292 0.020 . 1 . . . . A 69 ASN H . 30313 1 848 . 1 1 69 69 ASN HA H 1 4.454 0.020 . 1 . . . . A 69 ASN HA . 30313 1 849 . 1 1 69 69 ASN HB2 H 1 2.718 0.020 . 1 . . . . A 69 ASN HB2 . 30313 1 850 . 1 1 69 69 ASN HB3 H 1 3.215 0.020 . 1 . . . . A 69 ASN HB3 . 30313 1 851 . 1 1 69 69 ASN HD21 H 1 8.176 0.020 . 1 . . . . A 69 ASN HD21 . 30313 1 852 . 1 1 69 69 ASN HD22 H 1 7.261 0.020 . 1 . . . . A 69 ASN HD22 . 30313 1 853 . 1 1 69 69 ASN C C 13 177.423 0.400 . 1 . . . . A 69 ASN C . 30313 1 854 . 1 1 69 69 ASN CA C 13 56.923 0.400 . 1 . . . . A 69 ASN CA . 30313 1 855 . 1 1 69 69 ASN CB C 13 39.896 0.400 . 1 . . . . A 69 ASN CB . 30313 1 856 . 1 1 69 69 ASN N N 15 119.305 0.400 . 1 . . . . A 69 ASN N . 30313 1 857 . 1 1 69 69 ASN ND2 N 15 115.652 0.400 . 1 . . . . A 69 ASN ND2 . 30313 1 858 . 1 1 70 70 ARG H H 1 8.447 0.020 . 1 . . . . A 70 ARG H . 30313 1 859 . 1 1 70 70 ARG HA H 1 4.118 0.020 . 1 . . . . A 70 ARG HA . 30313 1 860 . 1 1 70 70 ARG HB2 H 1 2.030 0.020 . 2 . . . . A 70 ARG HB2 . 30313 1 861 . 1 1 70 70 ARG HB3 H 1 2.168 0.020 . 2 . . . . A 70 ARG HB3 . 30313 1 862 . 1 1 70 70 ARG HG2 H 1 1.458 0.020 . 2 . . . . A 70 ARG HG2 . 30313 1 863 . 1 1 70 70 ARG HG3 H 1 1.743 0.020 . 2 . . . . A 70 ARG HG3 . 30313 1 864 . 1 1 70 70 ARG HD2 H 1 3.094 0.020 . 2 . . . . A 70 ARG HD2 . 30313 1 865 . 1 1 70 70 ARG HD3 H 1 3.375 0.020 . 2 . . . . A 70 ARG HD3 . 30313 1 866 . 1 1 70 70 ARG HE H 1 8.137 0.020 . 1 . . . . A 70 ARG HE . 30313 1 867 . 1 1 70 70 ARG C C 13 179.531 0.400 . 1 . . . . A 70 ARG C . 30313 1 868 . 1 1 70 70 ARG CA C 13 60.146 0.400 . 1 . . . . A 70 ARG CA . 30313 1 869 . 1 1 70 70 ARG CB C 13 30.494 0.400 . 1 . . . . A 70 ARG CB . 30313 1 870 . 1 1 70 70 ARG CG C 13 27.719 0.400 . 1 . . . . A 70 ARG CG . 30313 1 871 . 1 1 70 70 ARG CD C 13 42.892 0.400 . 1 . . . . A 70 ARG CD . 30313 1 872 . 1 1 70 70 ARG N N 15 122.258 0.400 . 1 . . . . A 70 ARG N . 30313 1 873 . 1 1 70 70 ARG NE N 15 83.062 0.400 . 1 . . . . A 70 ARG NE . 30313 1 874 . 1 1 71 71 LEU H H 1 8.358 0.020 . 1 . . . . A 71 LEU H . 30313 1 875 . 1 1 71 71 LEU HA H 1 4.119 0.020 . 1 . . . . A 71 LEU HA . 30313 1 876 . 1 1 71 71 LEU HB2 H 1 1.602 0.020 . 2 . . . . A 71 LEU HB2 . 30313 1 877 . 1 1 71 71 LEU HB3 H 1 2.023 0.020 . 2 . . . . A 71 LEU HB3 . 30313 1 878 . 1 1 71 71 LEU HG H 1 1.871 0.020 . 1 . . . . A 71 LEU HG . 30313 1 879 . 1 1 71 71 LEU HD11 H 1 0.977 0.020 . 2 . . . . A 71 LEU HD11 . 30313 1 880 . 1 1 71 71 LEU HD12 H 1 0.977 0.020 . 2 . . . . A 71 LEU HD12 . 30313 1 881 . 1 1 71 71 LEU HD13 H 1 0.977 0.020 . 2 . . . . A 71 LEU HD13 . 30313 1 882 . 1 1 71 71 LEU HD21 H 1 0.914 0.020 . 2 . . . . A 71 LEU HD21 . 30313 1 883 . 1 1 71 71 LEU HD22 H 1 0.914 0.020 . 2 . . . . A 71 LEU HD22 . 30313 1 884 . 1 1 71 71 LEU HD23 H 1 0.914 0.020 . 2 . . . . A 71 LEU HD23 . 30313 1 885 . 1 1 71 71 LEU C C 13 180.441 0.400 . 1 . . . . A 71 LEU C . 30313 1 886 . 1 1 71 71 LEU CA C 13 57.815 0.400 . 1 . . . . A 71 LEU CA . 30313 1 887 . 1 1 71 71 LEU CB C 13 41.530 0.400 . 1 . . . . A 71 LEU CB . 30313 1 888 . 1 1 71 71 LEU CG C 13 26.888 0.400 . 1 . . . . A 71 LEU CG . 30313 1 889 . 1 1 71 71 LEU CD1 C 13 25.131 0.400 . 2 . . . . A 71 LEU CD1 . 30313 1 890 . 1 1 71 71 LEU CD2 C 13 22.799 0.400 . 2 . . . . A 71 LEU CD2 . 30313 1 891 . 1 1 71 71 LEU N N 15 119.500 0.400 . 1 . . . . A 71 LEU N . 30313 1 892 . 1 1 72 72 LEU H H 1 8.280 0.020 . 1 . . . . A 72 LEU H . 30313 1 893 . 1 1 72 72 LEU HA H 1 4.192 0.020 . 1 . . . . A 72 LEU HA . 30313 1 894 . 1 1 72 72 LEU HB2 H 1 1.922 0.020 . 1 . . . . A 72 LEU HB2 . 30313 1 895 . 1 1 72 72 LEU HB3 H 1 1.383 0.020 . 1 . . . . A 72 LEU HB3 . 30313 1 896 . 1 1 72 72 LEU HG H 1 1.938 0.020 . 1 . . . . A 72 LEU HG . 30313 1 897 . 1 1 72 72 LEU HD11 H 1 0.979 0.020 . 2 . . . . A 72 LEU HD11 . 30313 1 898 . 1 1 72 72 LEU HD12 H 1 0.979 0.020 . 2 . . . . A 72 LEU HD12 . 30313 1 899 . 1 1 72 72 LEU HD13 H 1 0.979 0.020 . 2 . . . . A 72 LEU HD13 . 30313 1 900 . 1 1 72 72 LEU HD21 H 1 0.939 0.020 . 2 . . . . A 72 LEU HD21 . 30313 1 901 . 1 1 72 72 LEU HD22 H 1 0.939 0.020 . 2 . . . . A 72 LEU HD22 . 30313 1 902 . 1 1 72 72 LEU HD23 H 1 0.939 0.020 . 2 . . . . A 72 LEU HD23 . 30313 1 903 . 1 1 72 72 LEU C C 13 179.969 0.400 . 1 . . . . A 72 LEU C . 30313 1 904 . 1 1 72 72 LEU CA C 13 57.456 0.400 . 1 . . . . A 72 LEU CA . 30313 1 905 . 1 1 72 72 LEU CB C 13 41.754 0.400 . 1 . . . . A 72 LEU CB . 30313 1 906 . 1 1 72 72 LEU CG C 13 26.645 0.400 . 1 . . . . A 72 LEU CG . 30313 1 907 . 1 1 72 72 LEU CD1 C 13 26.138 0.400 . 2 . . . . A 72 LEU CD1 . 30313 1 908 . 1 1 72 72 LEU CD2 C 13 22.600 0.400 . 2 . . . . A 72 LEU CD2 . 30313 1 909 . 1 1 72 72 LEU N N 15 120.116 0.400 . 1 . . . . A 72 LEU N . 30313 1 910 . 1 1 73 73 HIS H H 1 8.192 0.020 . 1 . . . . A 73 HIS H . 30313 1 911 . 1 1 73 73 HIS HA H 1 4.178 0.020 . 1 . . . . A 73 HIS HA . 30313 1 912 . 1 1 73 73 HIS HB2 H 1 3.260 0.020 . 2 . . . . A 73 HIS HB2 . 30313 1 913 . 1 1 73 73 HIS HB3 H 1 3.355 0.020 . 2 . . . . A 73 HIS HB3 . 30313 1 914 . 1 1 73 73 HIS HD2 H 1 7.190 0.020 . 1 . . . . A 73 HIS HD2 . 30313 1 915 . 1 1 73 73 HIS HE1 H 1 8.311 0.020 . 1 . . . . A 73 HIS HE1 . 30313 1 916 . 1 1 73 73 HIS C C 13 177.778 0.400 . 1 . . . . A 73 HIS C . 30313 1 917 . 1 1 73 73 HIS CA C 13 60.484 0.400 . 1 . . . . A 73 HIS CA . 30313 1 918 . 1 1 73 73 HIS CB C 13 28.903 0.400 . 1 . . . . A 73 HIS CB . 30313 1 919 . 1 1 73 73 HIS CD2 C 13 121.240 0.400 . 1 . . . . A 73 HIS CD2 . 30313 1 920 . 1 1 73 73 HIS CE1 C 13 137.689 0.400 . 1 . . . . A 73 HIS CE1 . 30313 1 921 . 1 1 73 73 HIS N N 15 118.818 0.400 . 1 . . . . A 73 HIS N . 30313 1 922 . 1 1 73 73 HIS ND1 N 15 194.362 0.400 . 1 . . . . A 73 HIS ND1 . 30313 1 923 . 1 1 73 73 HIS NE2 N 15 185.076 0.400 . 1 . . . . A 73 HIS NE2 . 30313 1 924 . 1 1 74 74 ILE H H 1 7.906 0.020 . 1 . . . . A 74 ILE H . 30313 1 925 . 1 1 74 74 ILE HA H 1 3.907 0.020 . 1 . . . . A 74 ILE HA . 30313 1 926 . 1 1 74 74 ILE HB H 1 2.039 0.020 . 1 . . . . A 74 ILE HB . 30313 1 927 . 1 1 74 74 ILE HG12 H 1 1.794 0.020 . 2 . . . . A 74 ILE HG12 . 30313 1 928 . 1 1 74 74 ILE HG13 H 1 1.236 0.020 . 2 . . . . A 74 ILE HG13 . 30313 1 929 . 1 1 74 74 ILE HG21 H 1 0.983 0.020 . 1 . . . . A 74 ILE HG21 . 30313 1 930 . 1 1 74 74 ILE HG22 H 1 0.983 0.020 . 1 . . . . A 74 ILE HG22 . 30313 1 931 . 1 1 74 74 ILE HG23 H 1 0.983 0.020 . 1 . . . . A 74 ILE HG23 . 30313 1 932 . 1 1 74 74 ILE HD11 H 1 0.926 0.020 . 1 . . . . A 74 ILE HD11 . 30313 1 933 . 1 1 74 74 ILE HD12 H 1 0.926 0.020 . 1 . . . . A 74 ILE HD12 . 30313 1 934 . 1 1 74 74 ILE HD13 H 1 0.926 0.020 . 1 . . . . A 74 ILE HD13 . 30313 1 935 . 1 1 74 74 ILE C C 13 178.067 0.400 . 1 . . . . A 74 ILE C . 30313 1 936 . 1 1 74 74 ILE CA C 13 64.656 0.400 . 1 . . . . A 74 ILE CA . 30313 1 937 . 1 1 74 74 ILE CB C 13 38.102 0.400 . 1 . . . . A 74 ILE CB . 30313 1 938 . 1 1 74 74 ILE CG1 C 13 28.601 0.400 . 1 . . . . A 74 ILE CG1 . 30313 1 939 . 1 1 74 74 ILE CG2 C 13 17.057 0.400 . 1 . . . . A 74 ILE CG2 . 30313 1 940 . 1 1 74 74 ILE CD1 C 13 13.424 0.400 . 1 . . . . A 74 ILE CD1 . 30313 1 941 . 1 1 74 74 ILE N N 15 121.062 0.400 . 1 . . . . A 74 ILE N . 30313 1 942 . 1 1 75 75 LYS H H 1 7.946 0.020 . 1 . . . . A 75 LYS H . 30313 1 943 . 1 1 75 75 LYS HA H 1 4.190 0.020 . 1 . . . . A 75 LYS HA . 30313 1 944 . 1 1 75 75 LYS HB2 H 1 1.952 0.020 . 2 . . . . A 75 LYS HB2 . 30313 1 945 . 1 1 75 75 LYS HB3 H 1 1.952 0.020 . 2 . . . . A 75 LYS HB3 . 30313 1 946 . 1 1 75 75 LYS HG2 H 1 1.495 0.020 . 2 . . . . A 75 LYS HG2 . 30313 1 947 . 1 1 75 75 LYS HG3 H 1 1.579 0.020 . 2 . . . . A 75 LYS HG3 . 30313 1 948 . 1 1 75 75 LYS HD2 H 1 1.713 0.020 . 2 . . . . A 75 LYS HD2 . 30313 1 949 . 1 1 75 75 LYS HD3 H 1 1.713 0.020 . 2 . . . . A 75 LYS HD3 . 30313 1 950 . 1 1 75 75 LYS HE2 H 1 3.008 0.020 . 2 . . . . A 75 LYS HE2 . 30313 1 951 . 1 1 75 75 LYS HE3 H 1 3.008 0.020 . 2 . . . . A 75 LYS HE3 . 30313 1 952 . 1 1 75 75 LYS C C 13 178.200 0.400 . 1 . . . . A 75 LYS C . 30313 1 953 . 1 1 75 75 LYS CA C 13 58.275 0.400 . 1 . . . . A 75 LYS CA . 30313 1 954 . 1 1 75 75 LYS CB C 13 32.392 0.400 . 1 . . . . A 75 LYS CB . 30313 1 955 . 1 1 75 75 LYS CG C 13 24.599 0.400 . 1 . . . . A 75 LYS CG . 30313 1 956 . 1 1 75 75 LYS CD C 13 29.028 0.400 . 1 . . . . A 75 LYS CD . 30313 1 957 . 1 1 75 75 LYS CE C 13 41.959 0.400 . 1 . . . . A 75 LYS CE . 30313 1 958 . 1 1 75 75 LYS N N 15 120.853 0.400 . 1 . . . . A 75 LYS N . 30313 1 959 . 1 1 76 76 GLN H H 1 8.057 0.020 . 1 . . . . A 76 GLN H . 30313 1 960 . 1 1 76 76 GLN HA H 1 4.179 0.020 . 1 . . . . A 76 GLN HA . 30313 1 961 . 1 1 76 76 GLN HB2 H 1 2.073 0.020 . 2 . . . . A 76 GLN HB2 . 30313 1 962 . 1 1 76 76 GLN HB3 H 1 2.119 0.020 . 2 . . . . A 76 GLN HB3 . 30313 1 963 . 1 1 76 76 GLN HG2 H 1 2.332 0.020 . 2 . . . . A 76 GLN HG2 . 30313 1 964 . 1 1 76 76 GLN HG3 H 1 2.448 0.020 . 2 . . . . A 76 GLN HG3 . 30313 1 965 . 1 1 76 76 GLN HE21 H 1 7.461 0.020 . 1 . . . . A 76 GLN HE21 . 30313 1 966 . 1 1 76 76 GLN HE22 H 1 6.777 0.020 . 1 . . . . A 76 GLN HE22 . 30313 1 967 . 1 1 76 76 GLN C C 13 177.400 0.400 . 1 . . . . A 76 GLN C . 30313 1 968 . 1 1 76 76 GLN CA C 13 57.855 0.400 . 1 . . . . A 76 GLN CA . 30313 1 969 . 1 1 76 76 GLN CB C 13 28.625 0.400 . 1 . . . . A 76 GLN CB . 30313 1 970 . 1 1 76 76 GLN CG C 13 33.893 0.400 . 1 . . . . A 76 GLN CG . 30313 1 971 . 1 1 76 76 GLN N N 15 118.317 0.400 . 1 . . . . A 76 GLN N . 30313 1 972 . 1 1 76 76 GLN NE2 N 15 111.047 0.400 . 1 . . . . A 76 GLN NE2 . 30313 1 973 . 1 1 77 77 HIS H H 1 8.112 0.020 . 1 . . . . A 77 HIS H . 30313 1 974 . 1 1 77 77 HIS HA H 1 4.499 0.020 . 1 . . . . A 77 HIS HA . 30313 1 975 . 1 1 77 77 HIS HB2 H 1 3.290 0.020 . 2 . . . . A 77 HIS HB2 . 30313 1 976 . 1 1 77 77 HIS HB3 H 1 3.367 0.020 . 2 . . . . A 77 HIS HB3 . 30313 1 977 . 1 1 77 77 HIS HD2 H 1 7.217 0.020 . 1 . . . . A 77 HIS HD2 . 30313 1 978 . 1 1 77 77 HIS HE1 H 1 8.225 0.020 . 1 . . . . A 77 HIS HE1 . 30313 1 979 . 1 1 77 77 HIS C C 13 176.302 0.400 . 1 . . . . A 77 HIS C . 30313 1 980 . 1 1 77 77 HIS CA C 13 57.862 0.400 . 1 . . . . A 77 HIS CA . 30313 1 981 . 1 1 77 77 HIS CB C 13 29.230 0.400 . 1 . . . . A 77 HIS CB . 30313 1 982 . 1 1 77 77 HIS CD2 C 13 120.009 0.400 . 1 . . . . A 77 HIS CD2 . 30313 1 983 . 1 1 77 77 HIS CE1 C 13 137.209 0.400 . 1 . . . . A 77 HIS CE1 . 30313 1 984 . 1 1 77 77 HIS N N 15 118.217 0.400 . 1 . . . . A 77 HIS N . 30313 1 985 . 1 1 77 77 HIS ND1 N 15 198.076 0.400 . 1 . . . . A 77 HIS ND1 . 30313 1 986 . 1 1 77 77 HIS NE2 N 15 177.853 0.400 . 1 . . . . A 77 HIS NE2 . 30313 1 987 . 1 1 78 78 GLU H H 1 8.288 0.020 . 1 . . . . A 78 GLU H . 30313 1 988 . 1 1 78 78 GLU HA H 1 4.132 0.020 . 1 . . . . A 78 GLU HA . 30313 1 989 . 1 1 78 78 GLU HB2 H 1 2.083 0.020 . 2 . . . . A 78 GLU HB2 . 30313 1 990 . 1 1 78 78 GLU HB3 H 1 2.149 0.020 . 2 . . . . A 78 GLU HB3 . 30313 1 991 . 1 1 78 78 GLU HG2 H 1 2.283 0.020 . 2 . . . . A 78 GLU HG2 . 30313 1 992 . 1 1 78 78 GLU HG3 H 1 2.455 0.020 . 2 . . . . A 78 GLU HG3 . 30313 1 993 . 1 1 78 78 GLU C C 13 178.100 0.400 . 1 . . . . A 78 GLU C . 30313 1 994 . 1 1 78 78 GLU CA C 13 58.105 0.400 . 1 . . . . A 78 GLU CA . 30313 1 995 . 1 1 78 78 GLU CB C 13 29.891 0.400 . 1 . . . . A 78 GLU CB . 30313 1 996 . 1 1 78 78 GLU CG C 13 36.330 0.400 . 1 . . . . A 78 GLU CG . 30313 1 997 . 1 1 78 78 GLU N N 15 119.890 0.400 . 1 . . . . A 78 GLU N . 30313 1 998 . 1 1 79 79 GLU H H 1 8.247 0.020 . 1 . . . . A 79 GLU H . 30313 1 999 . 1 1 79 79 GLU HA H 1 4.181 0.020 . 1 . . . . A 79 GLU HA . 30313 1 1000 . 1 1 79 79 GLU HB2 H 1 2.105 0.020 . 2 . . . . A 79 GLU HB2 . 30313 1 1001 . 1 1 79 79 GLU HB3 H 1 2.105 0.020 . 2 . . . . A 79 GLU HB3 . 30313 1 1002 . 1 1 79 79 GLU HG2 H 1 2.305 0.020 . 2 . . . . A 79 GLU HG2 . 30313 1 1003 . 1 1 79 79 GLU HG3 H 1 2.401 0.020 . 2 . . . . A 79 GLU HG3 . 30313 1 1004 . 1 1 79 79 GLU C C 13 177.900 0.400 . 1 . . . . A 79 GLU C . 30313 1 1005 . 1 1 79 79 GLU CA C 13 57.837 0.400 . 1 . . . . A 79 GLU CA . 30313 1 1006 . 1 1 79 79 GLU CB C 13 29.634 0.400 . 1 . . . . A 79 GLU CB . 30313 1 1007 . 1 1 79 79 GLU CG C 13 36.144 0.400 . 1 . . . . A 79 GLU CG . 30313 1 1008 . 1 1 79 79 GLU N N 15 120.492 0.400 . 1 . . . . A 79 GLU N . 30313 1 1009 . 1 1 80 80 VAL H H 1 8.013 0.020 . 1 . . . . A 80 VAL H . 30313 1 1010 . 1 1 80 80 VAL HA H 1 3.948 0.020 . 1 . . . . A 80 VAL HA . 30313 1 1011 . 1 1 80 80 VAL HB H 1 2.169 0.020 . 1 . . . . A 80 VAL HB . 30313 1 1012 . 1 1 80 80 VAL HG11 H 1 0.967 0.020 . 2 . . . . A 80 VAL HG11 . 30313 1 1013 . 1 1 80 80 VAL HG12 H 1 0.967 0.020 . 2 . . . . A 80 VAL HG12 . 30313 1 1014 . 1 1 80 80 VAL HG13 H 1 0.967 0.020 . 2 . . . . A 80 VAL HG13 . 30313 1 1015 . 1 1 80 80 VAL HG21 H 1 1.047 0.020 . 2 . . . . A 80 VAL HG21 . 30313 1 1016 . 1 1 80 80 VAL HG22 H 1 1.047 0.020 . 2 . . . . A 80 VAL HG22 . 30313 1 1017 . 1 1 80 80 VAL HG23 H 1 1.047 0.020 . 2 . . . . A 80 VAL HG23 . 30313 1 1018 . 1 1 80 80 VAL C C 13 177.858 0.400 . 1 . . . . A 80 VAL C . 30313 1 1019 . 1 1 80 80 VAL CA C 13 64.306 0.400 . 1 . . . . A 80 VAL CA . 30313 1 1020 . 1 1 80 80 VAL CB C 13 32.062 0.400 . 1 . . . . A 80 VAL CB . 30313 1 1021 . 1 1 80 80 VAL CG1 C 13 21.080 0.400 . 2 . . . . A 80 VAL CG1 . 30313 1 1022 . 1 1 80 80 VAL CG2 C 13 21.578 0.400 . 2 . . . . A 80 VAL CG2 . 30313 1 1023 . 1 1 80 80 VAL N N 15 120.378 0.400 . 1 . . . . A 80 VAL N . 30313 1 1024 . 1 1 81 81 GLU H H 1 8.180 0.020 . 1 . . . . A 81 GLU H . 30313 1 1025 . 1 1 81 81 GLU HA H 1 4.125 0.020 . 1 . . . . A 81 GLU HA . 30313 1 1026 . 1 1 81 81 GLU HB2 H 1 1.981 0.020 . 2 . . . . A 81 GLU HB2 . 30313 1 1027 . 1 1 81 81 GLU HB3 H 1 2.061 0.020 . 2 . . . . A 81 GLU HB3 . 30313 1 1028 . 1 1 81 81 GLU HG2 H 1 2.186 0.020 . 2 . . . . A 81 GLU HG2 . 30313 1 1029 . 1 1 81 81 GLU HG3 H 1 2.233 0.020 . 2 . . . . A 81 GLU HG3 . 30313 1 1030 . 1 1 81 81 GLU C C 13 178.000 0.400 . 1 . . . . A 81 GLU C . 30313 1 1031 . 1 1 81 81 GLU CA C 13 57.963 0.400 . 1 . . . . A 81 GLU CA . 30313 1 1032 . 1 1 81 81 GLU CB C 13 29.513 0.400 . 1 . . . . A 81 GLU CB . 30313 1 1033 . 1 1 81 81 GLU CG C 13 36.116 0.400 . 1 . . . . A 81 GLU CG . 30313 1 1034 . 1 1 81 81 GLU N N 15 121.435 0.400 . 1 . . . . A 81 GLU N . 30313 1 1035 . 1 1 82 82 LYS H H 1 8.137 0.020 . 1 . . . . A 82 LYS H . 30313 1 1036 . 1 1 82 82 LYS HA H 1 4.103 0.020 . 1 . . . . A 82 LYS HA . 30313 1 1037 . 1 1 82 82 LYS HB2 H 1 1.882 0.020 . 2 . . . . A 82 LYS HB2 . 30313 1 1038 . 1 1 82 82 LYS HB3 H 1 1.882 0.020 . 2 . . . . A 82 LYS HB3 . 30313 1 1039 . 1 1 82 82 LYS HG2 H 1 1.436 0.020 . 2 . . . . A 82 LYS HG2 . 30313 1 1040 . 1 1 82 82 LYS HG3 H 1 1.552 0.020 . 2 . . . . A 82 LYS HG3 . 30313 1 1041 . 1 1 82 82 LYS HD2 H 1 1.689 0.020 . 2 . . . . A 82 LYS HD2 . 30313 1 1042 . 1 1 82 82 LYS HD3 H 1 1.689 0.020 . 2 . . . . A 82 LYS HD3 . 30313 1 1043 . 1 1 82 82 LYS HE2 H 1 2.989 0.020 . 2 . . . . A 82 LYS HE2 . 30313 1 1044 . 1 1 82 82 LYS HE3 H 1 2.989 0.020 . 2 . . . . A 82 LYS HE3 . 30313 1 1045 . 1 1 82 82 LYS C C 13 177.900 0.400 . 1 . . . . A 82 LYS C . 30313 1 1046 . 1 1 82 82 LYS CA C 13 58.300 0.400 . 1 . . . . A 82 LYS CA . 30313 1 1047 . 1 1 82 82 LYS CB C 13 32.493 0.400 . 1 . . . . A 82 LYS CB . 30313 1 1048 . 1 1 82 82 LYS CG C 13 24.831 0.400 . 1 . . . . A 82 LYS CG . 30313 1 1049 . 1 1 82 82 LYS CD C 13 29.186 0.400 . 1 . . . . A 82 LYS CD . 30313 1 1050 . 1 1 82 82 LYS CE C 13 41.969 0.400 . 1 . . . . A 82 LYS CE . 30313 1 1051 . 1 1 82 82 LYS N N 15 120.982 0.400 . 1 . . . . A 82 LYS N . 30313 1 1052 . 1 1 83 83 ASP H H 1 8.150 0.020 . 1 . . . . A 83 ASP H . 30313 1 1053 . 1 1 83 83 ASP HA H 1 4.536 0.020 . 1 . . . . A 83 ASP HA . 30313 1 1054 . 1 1 83 83 ASP HB2 H 1 2.731 0.020 . 2 . . . . A 83 ASP HB2 . 30313 1 1055 . 1 1 83 83 ASP HB3 H 1 2.731 0.020 . 2 . . . . A 83 ASP HB3 . 30313 1 1056 . 1 1 83 83 ASP C C 13 177.300 0.400 . 1 . . . . A 83 ASP C . 30313 1 1057 . 1 1 83 83 ASP CA C 13 55.647 0.400 . 1 . . . . A 83 ASP CA . 30313 1 1058 . 1 1 83 83 ASP CB C 13 40.934 0.400 . 1 . . . . A 83 ASP CB . 30313 1 1059 . 1 1 83 83 ASP N N 15 120.258 0.400 . 1 . . . . A 83 ASP N . 30313 1 1060 . 1 1 84 84 LYS H H 1 8.090 0.020 . 1 . . . . A 84 LYS H . 30313 1 1061 . 1 1 84 84 LYS HA H 1 4.112 0.020 . 1 . . . . A 84 LYS HA . 30313 1 1062 . 1 1 84 84 LYS HB2 H 1 1.885 0.020 . 2 . . . . A 84 LYS HB2 . 30313 1 1063 . 1 1 84 84 LYS HB3 H 1 1.885 0.020 . 2 . . . . A 84 LYS HB3 . 30313 1 1064 . 1 1 84 84 LYS HG2 H 1 1.437 0.020 . 2 . . . . A 84 LYS HG2 . 30313 1 1065 . 1 1 84 84 LYS HG3 H 1 1.556 0.020 . 2 . . . . A 84 LYS HG3 . 30313 1 1066 . 1 1 84 84 LYS HD2 H 1 1.682 0.020 . 2 . . . . A 84 LYS HD2 . 30313 1 1067 . 1 1 84 84 LYS HD3 H 1 1.682 0.020 . 2 . . . . A 84 LYS HD3 . 30313 1 1068 . 1 1 84 84 LYS HE2 H 1 2.959 0.020 . 2 . . . . A 84 LYS HE2 . 30313 1 1069 . 1 1 84 84 LYS HE3 H 1 2.959 0.020 . 2 . . . . A 84 LYS HE3 . 30313 1 1070 . 1 1 84 84 LYS C C 13 178.200 0.400 . 1 . . . . A 84 LYS C . 30313 1 1071 . 1 1 84 84 LYS CA C 13 58.122 0.400 . 1 . . . . A 84 LYS CA . 30313 1 1072 . 1 1 84 84 LYS CB C 13 32.512 0.400 . 1 . . . . A 84 LYS CB . 30313 1 1073 . 1 1 84 84 LYS CG C 13 24.816 0.400 . 1 . . . . A 84 LYS CG . 30313 1 1074 . 1 1 84 84 LYS CD C 13 29.083 0.400 . 1 . . . . A 84 LYS CD . 30313 1 1075 . 1 1 84 84 LYS CE C 13 41.956 0.400 . 1 . . . . A 84 LYS CE . 30313 1 1076 . 1 1 84 84 LYS N N 15 120.562 0.400 . 1 . . . . A 84 LYS N . 30313 1 1077 . 1 1 85 85 LYS H H 1 8.081 0.020 . 1 . . . . A 85 LYS H . 30313 1 1078 . 1 1 85 85 LYS HA H 1 4.177 0.020 . 1 . . . . A 85 LYS HA . 30313 1 1079 . 1 1 85 85 LYS HB2 H 1 1.860 0.020 . 2 . . . . A 85 LYS HB2 . 30313 1 1080 . 1 1 85 85 LYS HB3 H 1 1.860 0.020 . 2 . . . . A 85 LYS HB3 . 30313 1 1081 . 1 1 85 85 LYS HG2 H 1 1.442 0.020 . 2 . . . . A 85 LYS HG2 . 30313 1 1082 . 1 1 85 85 LYS HG3 H 1 1.519 0.020 . 2 . . . . A 85 LYS HG3 . 30313 1 1083 . 1 1 85 85 LYS HD2 H 1 1.689 0.020 . 2 . . . . A 85 LYS HD2 . 30313 1 1084 . 1 1 85 85 LYS HD3 H 1 1.689 0.020 . 2 . . . . A 85 LYS HD3 . 30313 1 1085 . 1 1 85 85 LYS HE2 H 1 2.964 0.020 . 2 . . . . A 85 LYS HE2 . 30313 1 1086 . 1 1 85 85 LYS HE3 H 1 2.964 0.020 . 2 . . . . A 85 LYS HE3 . 30313 1 1087 . 1 1 85 85 LYS C C 13 177.600 0.400 . 1 . . . . A 85 LYS C . 30313 1 1088 . 1 1 85 85 LYS CA C 13 57.765 0.400 . 1 . . . . A 85 LYS CA . 30313 1 1089 . 1 1 85 85 LYS CB C 13 32.577 0.400 . 1 . . . . A 85 LYS CB . 30313 1 1090 . 1 1 85 85 LYS CG C 13 24.924 0.400 . 1 . . . . A 85 LYS CG . 30313 1 1091 . 1 1 85 85 LYS CD C 13 29.146 0.400 . 1 . . . . A 85 LYS CD . 30313 1 1092 . 1 1 85 85 LYS CE C 13 41.956 0.400 . 1 . . . . A 85 LYS CE . 30313 1 1093 . 1 1 85 85 LYS N N 15 119.911 0.400 . 1 . . . . A 85 LYS N . 30313 1 1094 . 1 1 86 86 ALA H H 1 8.024 0.020 . 1 . . . . A 86 ALA H . 30313 1 1095 . 1 1 86 86 ALA HA H 1 4.238 0.020 . 1 . . . . A 86 ALA HA . 30313 1 1096 . 1 1 86 86 ALA HB1 H 1 1.465 0.020 . 1 . . . . A 86 ALA HB1 . 30313 1 1097 . 1 1 86 86 ALA HB2 H 1 1.465 0.020 . 1 . . . . A 86 ALA HB2 . 30313 1 1098 . 1 1 86 86 ALA HB3 H 1 1.465 0.020 . 1 . . . . A 86 ALA HB3 . 30313 1 1099 . 1 1 86 86 ALA C C 13 178.900 0.400 . 1 . . . . A 86 ALA C . 30313 1 1100 . 1 1 86 86 ALA CA C 13 53.367 0.400 . 1 . . . . A 86 ALA CA . 30313 1 1101 . 1 1 86 86 ALA CB C 13 18.584 0.400 . 1 . . . . A 86 ALA CB . 30313 1 1102 . 1 1 86 86 ALA N N 15 123.061 0.400 . 1 . . . . A 86 ALA N . 30313 1 1103 . 1 1 87 87 LYS H H 1 8.065 0.020 . 1 . . . . A 87 LYS H . 30313 1 1104 . 1 1 87 87 LYS HA H 1 4.210 0.020 . 1 . . . . A 87 LYS HA . 30313 1 1105 . 1 1 87 87 LYS HB2 H 1 1.817 0.020 . 2 . . . . A 87 LYS HB2 . 30313 1 1106 . 1 1 87 87 LYS HB3 H 1 1.883 0.020 . 2 . . . . A 87 LYS HB3 . 30313 1 1107 . 1 1 87 87 LYS HG2 H 1 1.441 0.020 . 2 . . . . A 87 LYS HG2 . 30313 1 1108 . 1 1 87 87 LYS HG3 H 1 1.524 0.020 . 2 . . . . A 87 LYS HG3 . 30313 1 1109 . 1 1 87 87 LYS HD2 H 1 1.683 0.020 . 2 . . . . A 87 LYS HD2 . 30313 1 1110 . 1 1 87 87 LYS HD3 H 1 1.683 0.020 . 2 . . . . A 87 LYS HD3 . 30313 1 1111 . 1 1 87 87 LYS HE2 H 1 2.993 0.020 . 2 . . . . A 87 LYS HE2 . 30313 1 1112 . 1 1 87 87 LYS HE3 H 1 2.993 0.020 . 2 . . . . A 87 LYS HE3 . 30313 1 1113 . 1 1 87 87 LYS C C 13 177.400 0.400 . 1 . . . . A 87 LYS C . 30313 1 1114 . 1 1 87 87 LYS CA C 13 57.048 0.400 . 1 . . . . A 87 LYS CA . 30313 1 1115 . 1 1 87 87 LYS CB C 13 32.673 0.400 . 1 . . . . A 87 LYS CB . 30313 1 1116 . 1 1 87 87 LYS CG C 13 25.002 0.400 . 1 . . . . A 87 LYS CG . 30313 1 1117 . 1 1 87 87 LYS CD C 13 28.954 0.400 . 1 . . . . A 87 LYS CD . 30313 1 1118 . 1 1 87 87 LYS CE C 13 41.969 0.400 . 1 . . . . A 87 LYS CE . 30313 1 1119 . 1 1 87 87 LYS N N 15 119.023 0.400 . 1 . . . . A 87 LYS N . 30313 1 1120 . 1 1 88 88 GLN H H 1 8.111 0.020 . 1 . . . . A 88 GLN H . 30313 1 1121 . 1 1 88 88 GLN HA H 1 4.273 0.020 . 1 . . . . A 88 GLN HA . 30313 1 1122 . 1 1 88 88 GLN HB2 H 1 2.068 0.020 . 2 . . . . A 88 GLN HB2 . 30313 1 1123 . 1 1 88 88 GLN HB3 H 1 2.126 0.020 . 2 . . . . A 88 GLN HB3 . 30313 1 1124 . 1 1 88 88 GLN HG2 H 1 2.400 0.020 . 2 . . . . A 88 GLN HG2 . 30313 1 1125 . 1 1 88 88 GLN HG3 H 1 2.437 0.020 . 2 . . . . A 88 GLN HG3 . 30313 1 1126 . 1 1 88 88 GLN HE21 H 1 7.525 0.020 . 2 . . . . A 88 GLN HE21 . 30313 1 1127 . 1 1 88 88 GLN HE22 H 1 6.889 0.020 . 2 . . . . A 88 GLN HE22 . 30313 1 1128 . 1 1 88 88 GLN C C 13 176.469 0.400 . 1 . . . . A 88 GLN C . 30313 1 1129 . 1 1 88 88 GLN CA C 13 56.289 0.400 . 1 . . . . A 88 GLN CA . 30313 1 1130 . 1 1 88 88 GLN CB C 13 29.054 0.400 . 1 . . . . A 88 GLN CB . 30313 1 1131 . 1 1 88 88 GLN CG C 13 33.743 0.400 . 1 . . . . A 88 GLN CG . 30313 1 1132 . 1 1 88 88 GLN N N 15 120.108 0.400 . 1 . . . . A 88 GLN N . 30313 1 1133 . 1 1 88 88 GLN NE2 N 15 112.024 0.400 . 1 . . . . A 88 GLN NE2 . 30313 1 1134 . 1 1 89 89 GLN H H 1 8.282 0.020 . 1 . . . . A 89 GLN H . 30313 1 1135 . 1 1 89 89 GLN HA H 1 4.279 0.020 . 1 . . . . A 89 GLN HA . 30313 1 1136 . 1 1 89 89 GLN HB2 H 1 2.041 0.020 . 2 . . . . A 89 GLN HB2 . 30313 1 1137 . 1 1 89 89 GLN HB3 H 1 2.128 0.020 . 2 . . . . A 89 GLN HB3 . 30313 1 1138 . 1 1 89 89 GLN HG2 H 1 2.403 0.020 . 2 . . . . A 89 GLN HG2 . 30313 1 1139 . 1 1 89 89 GLN HG3 H 1 2.403 0.020 . 2 . . . . A 89 GLN HG3 . 30313 1 1140 . 1 1 89 89 GLN HE21 H 1 7.538 0.020 . 2 . . . . A 89 GLN HE21 . 30313 1 1141 . 1 1 89 89 GLN HE22 H 1 6.890 0.020 . 2 . . . . A 89 GLN HE22 . 30313 1 1142 . 1 1 89 89 GLN C C 13 176.325 0.400 . 1 . . . . A 89 GLN C . 30313 1 1143 . 1 1 89 89 GLN CA C 13 56.128 0.400 . 1 . . . . A 89 GLN CA . 30313 1 1144 . 1 1 89 89 GLN CB C 13 29.178 0.400 . 1 . . . . A 89 GLN CB . 30313 1 1145 . 1 1 89 89 GLN CG C 13 33.747 0.400 . 1 . . . . A 89 GLN CG . 30313 1 1146 . 1 1 89 89 GLN N N 15 120.855 0.400 . 1 . . . . A 89 GLN N . 30313 1 1147 . 1 1 89 89 GLN NE2 N 15 112.361 0.400 . 1 . . . . A 89 GLN NE2 . 30313 1 1148 . 1 1 90 90 LYS H H 1 8.273 0.020 . 1 . . . . A 90 LYS H . 30313 1 1149 . 1 1 90 90 LYS HA H 1 4.342 0.020 . 1 . . . . A 90 LYS HA . 30313 1 1150 . 1 1 90 90 LYS HB2 H 1 1.809 0.020 . 2 . . . . A 90 LYS HB2 . 30313 1 1151 . 1 1 90 90 LYS HB3 H 1 1.868 0.020 . 2 . . . . A 90 LYS HB3 . 30313 1 1152 . 1 1 90 90 LYS HG2 H 1 1.434 0.020 . 2 . . . . A 90 LYS HG2 . 30313 1 1153 . 1 1 90 90 LYS HG3 H 1 1.493 0.020 . 2 . . . . A 90 LYS HG3 . 30313 1 1154 . 1 1 90 90 LYS HD2 H 1 1.682 0.020 . 2 . . . . A 90 LYS HD2 . 30313 1 1155 . 1 1 90 90 LYS HD3 H 1 1.682 0.020 . 2 . . . . A 90 LYS HD3 . 30313 1 1156 . 1 1 90 90 LYS HE2 H 1 2.993 0.020 . 2 . . . . A 90 LYS HE2 . 30313 1 1157 . 1 1 90 90 LYS HE3 H 1 2.993 0.020 . 2 . . . . A 90 LYS HE3 . 30313 1 1158 . 1 1 90 90 LYS C C 13 176.800 0.400 . 1 . . . . A 90 LYS C . 30313 1 1159 . 1 1 90 90 LYS CA C 13 56.607 0.400 . 1 . . . . A 90 LYS CA . 30313 1 1160 . 1 1 90 90 LYS CB C 13 32.682 0.400 . 1 . . . . A 90 LYS CB . 30313 1 1161 . 1 1 90 90 LYS CG C 13 24.674 0.400 . 1 . . . . A 90 LYS CG . 30313 1 1162 . 1 1 90 90 LYS CD C 13 28.921 0.400 . 1 . . . . A 90 LYS CD . 30313 1 1163 . 1 1 90 90 LYS CE C 13 41.985 0.400 . 1 . . . . A 90 LYS CE . 30313 1 1164 . 1 1 90 90 LYS N N 15 121.993 0.400 . 1 . . . . A 90 LYS N . 30313 1 1165 . 1 1 91 91 THR H H 1 8.124 0.020 . 1 . . . . A 91 THR H . 30313 1 1166 . 1 1 91 91 THR HA H 1 4.297 0.020 . 1 . . . . A 91 THR HA . 30313 1 1167 . 1 1 91 91 THR HB H 1 4.199 0.020 . 1 . . . . A 91 THR HB . 30313 1 1168 . 1 1 91 91 THR HG21 H 1 1.208 0.020 . 1 . . . . A 91 THR HG21 . 30313 1 1169 . 1 1 91 91 THR HG22 H 1 1.208 0.020 . 1 . . . . A 91 THR HG22 . 30313 1 1170 . 1 1 91 91 THR HG23 H 1 1.208 0.020 . 1 . . . . A 91 THR HG23 . 30313 1 1171 . 1 1 91 91 THR C C 13 174.500 0.400 . 1 . . . . A 91 THR C . 30313 1 1172 . 1 1 91 91 THR CA C 13 61.925 0.400 . 1 . . . . A 91 THR CA . 30313 1 1173 . 1 1 91 91 THR CB C 13 69.608 0.400 . 1 . . . . A 91 THR CB . 30313 1 1174 . 1 1 91 91 THR CG2 C 13 21.506 0.400 . 1 . . . . A 91 THR CG2 . 30313 1 1175 . 1 1 91 91 THR N N 15 115.274 0.400 . 1 . . . . A 91 THR N . 30313 1 1176 . 1 1 92 92 LEU H H 1 8.226 0.020 . 1 . . . . A 92 LEU H . 30313 1 1177 . 1 1 92 92 LEU HA H 1 4.355 0.020 . 1 . . . . A 92 LEU HA . 30313 1 1178 . 1 1 92 92 LEU HB2 H 1 1.586 0.020 . 2 . . . . A 92 LEU HB2 . 30313 1 1179 . 1 1 92 92 LEU HB3 H 1 1.647 0.020 . 2 . . . . A 92 LEU HB3 . 30313 1 1180 . 1 1 92 92 LEU HG H 1 1.630 0.020 . 1 . . . . A 92 LEU HG . 30313 1 1181 . 1 1 92 92 LEU HD11 H 1 0.869 0.020 . 2 . . . . A 92 LEU HD11 . 30313 1 1182 . 1 1 92 92 LEU HD12 H 1 0.869 0.020 . 2 . . . . A 92 LEU HD12 . 30313 1 1183 . 1 1 92 92 LEU HD13 H 1 0.869 0.020 . 2 . . . . A 92 LEU HD13 . 30313 1 1184 . 1 1 92 92 LEU HD21 H 1 0.923 0.020 . 2 . . . . A 92 LEU HD21 . 30313 1 1185 . 1 1 92 92 LEU HD22 H 1 0.923 0.020 . 2 . . . . A 92 LEU HD22 . 30313 1 1186 . 1 1 92 92 LEU HD23 H 1 0.923 0.020 . 2 . . . . A 92 LEU HD23 . 30313 1 1187 . 1 1 92 92 LEU C C 13 177.200 0.400 . 1 . . . . A 92 LEU C . 30313 1 1188 . 1 1 92 92 LEU CA C 13 55.145 0.400 . 1 . . . . A 92 LEU CA . 30313 1 1189 . 1 1 92 92 LEU CB C 13 42.221 0.400 . 1 . . . . A 92 LEU CB . 30313 1 1190 . 1 1 92 92 LEU CG C 13 26.830 0.400 . 1 . . . . A 92 LEU CG . 30313 1 1191 . 1 1 92 92 LEU CD1 C 13 23.396 0.400 . 2 . . . . A 92 LEU CD1 . 30313 1 1192 . 1 1 92 92 LEU CD2 C 13 24.764 0.400 . 2 . . . . A 92 LEU CD2 . 30313 1 1193 . 1 1 92 92 LEU N N 15 124.868 0.400 . 1 . . . . A 92 LEU N . 30313 1 1194 . 1 1 93 93 LYS H H 1 8.316 0.020 . 1 . . . . A 93 LYS H . 30313 1 1195 . 1 1 93 93 LYS HA H 1 4.316 0.020 . 1 . . . . A 93 LYS HA . 30313 1 1196 . 1 1 93 93 LYS HB2 H 1 1.759 0.020 . 2 . . . . A 93 LYS HB2 . 30313 1 1197 . 1 1 93 93 LYS HB3 H 1 1.831 0.020 . 2 . . . . A 93 LYS HB3 . 30313 1 1198 . 1 1 93 93 LYS HG2 H 1 1.424 0.020 . 2 . . . . A 93 LYS HG2 . 30313 1 1199 . 1 1 93 93 LYS HG3 H 1 1.424 0.020 . 2 . . . . A 93 LYS HG3 . 30313 1 1200 . 1 1 93 93 LYS HD2 H 1 1.688 0.020 . 2 . . . . A 93 LYS HD2 . 30313 1 1201 . 1 1 93 93 LYS HD3 H 1 1.688 0.020 . 2 . . . . A 93 LYS HD3 . 30313 1 1202 . 1 1 93 93 LYS HE2 H 1 2.991 0.020 . 2 . . . . A 93 LYS HE2 . 30313 1 1203 . 1 1 93 93 LYS HE3 H 1 2.991 0.020 . 2 . . . . A 93 LYS HE3 . 30313 1 1204 . 1 1 93 93 LYS C C 13 176.600 0.400 . 1 . . . . A 93 LYS C . 30313 1 1205 . 1 1 93 93 LYS CA C 13 56.127 0.400 . 1 . . . . A 93 LYS CA . 30313 1 1206 . 1 1 93 93 LYS CB C 13 32.850 0.400 . 1 . . . . A 93 LYS CB . 30313 1 1207 . 1 1 93 93 LYS CG C 13 24.728 0.400 . 1 . . . . A 93 LYS CG . 30313 1 1208 . 1 1 93 93 LYS CD C 13 28.939 0.400 . 1 . . . . A 93 LYS CD . 30313 1 1209 . 1 1 93 93 LYS CE C 13 41.974 0.400 . 1 . . . . A 93 LYS CE . 30313 1 1210 . 1 1 93 93 LYS N N 15 122.411 0.400 . 1 . . . . A 93 LYS N . 30313 1 1211 . 1 1 94 94 GLN H H 1 8.467 0.020 . 1 . . . . A 94 GLN H . 30313 1 1212 . 1 1 94 94 GLN HA H 1 4.339 0.020 . 1 . . . . A 94 GLN HA . 30313 1 1213 . 1 1 94 94 GLN HB2 H 1 2.020 0.020 . 2 . . . . A 94 GLN HB2 . 30313 1 1214 . 1 1 94 94 GLN HB3 H 1 2.128 0.020 . 2 . . . . A 94 GLN HB3 . 30313 1 1215 . 1 1 94 94 GLN HG2 H 1 2.385 0.020 . 2 . . . . A 94 GLN HG2 . 30313 1 1216 . 1 1 94 94 GLN HG3 H 1 2.385 0.020 . 2 . . . . A 94 GLN HG3 . 30313 1 1217 . 1 1 94 94 GLN HE21 H 1 7.590 0.020 . 2 . . . . A 94 GLN HE21 . 30313 1 1218 . 1 1 94 94 GLN HE22 H 1 6.868 0.020 . 2 . . . . A 94 GLN HE22 . 30313 1 1219 . 1 1 94 94 GLN C C 13 176.100 0.400 . 1 . . . . A 94 GLN C . 30313 1 1220 . 1 1 94 94 GLN CA C 13 55.926 0.400 . 1 . . . . A 94 GLN CA . 30313 1 1221 . 1 1 94 94 GLN CB C 13 29.315 0.400 . 1 . . . . A 94 GLN CB . 30313 1 1222 . 1 1 94 94 GLN CG C 13 33.709 0.400 . 1 . . . . A 94 GLN CG . 30313 1 1223 . 1 1 94 94 GLN N N 15 122.217 0.400 . 1 . . . . A 94 GLN N . 30313 1 1224 . 1 1 94 94 GLN NE2 N 15 112.492 0.400 . 1 . . . . A 94 GLN NE2 . 30313 1 1225 . 1 1 95 95 SER H H 1 8.382 0.020 . 1 . . . . A 95 SER H . 30313 1 1226 . 1 1 95 95 SER HA H 1 4.440 0.020 . 1 . . . . A 95 SER HA . 30313 1 1227 . 1 1 95 95 SER HB2 H 1 3.851 0.020 . 2 . . . . A 95 SER HB2 . 30313 1 1228 . 1 1 95 95 SER HB3 H 1 3.907 0.020 . 2 . . . . A 95 SER HB3 . 30313 1 1229 . 1 1 95 95 SER C C 13 174.400 0.400 . 1 . . . . A 95 SER C . 30313 1 1230 . 1 1 95 95 SER CA C 13 58.352 0.400 . 1 . . . . A 95 SER CA . 30313 1 1231 . 1 1 95 95 SER CB C 13 63.638 0.400 . 1 . . . . A 95 SER CB . 30313 1 1232 . 1 1 95 95 SER N N 15 116.617 0.400 . 1 . . . . A 95 SER N . 30313 1 1233 . 1 1 96 96 ASP H H 1 8.397 0.020 . 1 . . . . A 96 ASP H . 30313 1 1234 . 1 1 96 96 ASP HA H 1 4.683 0.020 . 1 . . . . A 96 ASP HA . 30313 1 1235 . 1 1 96 96 ASP HB2 H 1 2.714 0.020 . 2 . . . . A 96 ASP HB2 . 30313 1 1236 . 1 1 96 96 ASP HB3 H 1 2.714 0.020 . 2 . . . . A 96 ASP HB3 . 30313 1 1237 . 1 1 96 96 ASP C C 13 176.300 0.400 . 1 . . . . A 96 ASP C . 30313 1 1238 . 1 1 96 96 ASP CA C 13 54.319 0.400 . 1 . . . . A 96 ASP CA . 30313 1 1239 . 1 1 96 96 ASP CB C 13 40.933 0.400 . 1 . . . . A 96 ASP CB . 30313 1 1240 . 1 1 96 96 ASP N N 15 122.423 0.400 . 1 . . . . A 96 ASP N . 30313 1 1241 . 1 1 97 97 THR H H 1 8.068 0.020 . 1 . . . . A 97 THR H . 30313 1 1242 . 1 1 97 97 THR HA H 1 4.295 0.020 . 1 . . . . A 97 THR HA . 30313 1 1243 . 1 1 97 97 THR HB H 1 4.194 0.020 . 1 . . . . A 97 THR HB . 30313 1 1244 . 1 1 97 97 THR HG21 H 1 1.210 0.020 . 1 . . . . A 97 THR HG21 . 30313 1 1245 . 1 1 97 97 THR HG22 H 1 1.210 0.020 . 1 . . . . A 97 THR HG22 . 30313 1 1246 . 1 1 97 97 THR HG23 H 1 1.210 0.020 . 1 . . . . A 97 THR HG23 . 30313 1 1247 . 1 1 97 97 THR C C 13 174.300 0.400 . 1 . . . . A 97 THR C . 30313 1 1248 . 1 1 97 97 THR CA C 13 61.904 0.400 . 1 . . . . A 97 THR CA . 30313 1 1249 . 1 1 97 97 THR CB C 13 69.644 0.400 . 1 . . . . A 97 THR CB . 30313 1 1250 . 1 1 97 97 THR CG2 C 13 21.493 0.400 . 1 . . . . A 97 THR CG2 . 30313 1 1251 . 1 1 97 97 THR N N 15 114.488 0.400 . 1 . . . . A 97 THR N . 30313 1 1252 . 1 1 98 98 LYS H H 1 8.351 0.020 . 1 . . . . A 98 LYS H . 30313 1 1253 . 1 1 98 98 LYS HA H 1 4.382 0.020 . 1 . . . . A 98 LYS HA . 30313 1 1254 . 1 1 98 98 LYS HB2 H 1 1.772 0.020 . 2 . . . . A 98 LYS HB2 . 30313 1 1255 . 1 1 98 98 LYS HB3 H 1 1.857 0.020 . 2 . . . . A 98 LYS HB3 . 30313 1 1256 . 1 1 98 98 LYS HG2 H 1 1.413 0.020 . 2 . . . . A 98 LYS HG2 . 30313 1 1257 . 1 1 98 98 LYS HG3 H 1 1.469 0.020 . 2 . . . . A 98 LYS HG3 . 30313 1 1258 . 1 1 98 98 LYS HD2 H 1 1.685 0.020 . 2 . . . . A 98 LYS HD2 . 30313 1 1259 . 1 1 98 98 LYS HD3 H 1 1.685 0.020 . 2 . . . . A 98 LYS HD3 . 30313 1 1260 . 1 1 98 98 LYS C C 13 175.600 0.400 . 1 . . . . A 98 LYS C . 30313 1 1261 . 1 1 98 98 LYS CA C 13 56.242 0.400 . 1 . . . . A 98 LYS CA . 30313 1 1262 . 1 1 98 98 LYS CB C 13 32.744 0.400 . 1 . . . . A 98 LYS CB . 30313 1 1263 . 1 1 98 98 LYS CG C 13 24.587 0.400 . 1 . . . . A 98 LYS CG . 30313 1 1264 . 1 1 98 98 LYS CD C 13 28.884 0.400 . 1 . . . . A 98 LYS CD . 30313 1 1265 . 1 1 98 98 LYS CE C 13 42.026 0.400 . 1 . . . . A 98 LYS CE . 30313 1 1266 . 1 1 98 98 LYS N N 15 124.993 0.400 . 1 . . . . A 98 LYS N . 30313 1 1267 . 1 1 99 99 VAL H H 1 7.753 0.020 . 1 . . . . A 99 VAL H . 30313 1 1268 . 1 1 99 99 VAL HA H 1 4.031 0.020 . 1 . . . . A 99 VAL HA . 30313 1 1269 . 1 1 99 99 VAL HB H 1 2.067 0.020 . 1 . . . . A 99 VAL HB . 30313 1 1270 . 1 1 99 99 VAL HG11 H 1 0.899 0.020 . 2 . . . . A 99 VAL HG11 . 30313 1 1271 . 1 1 99 99 VAL HG12 H 1 0.899 0.020 . 2 . . . . A 99 VAL HG12 . 30313 1 1272 . 1 1 99 99 VAL HG13 H 1 0.899 0.020 . 2 . . . . A 99 VAL HG13 . 30313 1 1273 . 1 1 99 99 VAL HG21 H 1 0.876 0.020 . 2 . . . . A 99 VAL HG21 . 30313 1 1274 . 1 1 99 99 VAL HG22 H 1 0.876 0.020 . 2 . . . . A 99 VAL HG22 . 30313 1 1275 . 1 1 99 99 VAL HG23 H 1 0.876 0.020 . 2 . . . . A 99 VAL HG23 . 30313 1 1276 . 1 1 99 99 VAL C C 13 181.073 0.400 . 1 . . . . A 99 VAL C . 30313 1 1277 . 1 1 99 99 VAL CA C 13 63.529 0.400 . 1 . . . . A 99 VAL CA . 30313 1 1278 . 1 1 99 99 VAL CB C 13 33.049 0.400 . 1 . . . . A 99 VAL CB . 30313 1 1279 . 1 1 99 99 VAL CG1 C 13 21.438 0.400 . 2 . . . . A 99 VAL CG1 . 30313 1 1280 . 1 1 99 99 VAL CG2 C 13 19.892 0.400 . 2 . . . . A 99 VAL CG2 . 30313 1 1281 . 1 1 99 99 VAL N N 15 125.707 0.400 . 1 . . . . A 99 VAL N . 30313 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 30313 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 # INAME 1 H1 # INAME 2 H1 # INAME 3 N15 # SPECTRUM N15NOESY HN H N 1 8.660 1.932 124.716 0 U 1.397e+03 0.00e+00 - 0 263 1354 262 0 3 8.659 4.165 124.716 0 U 3.814e+03 0.00e+00 - 0 263 1259 262 0 4 8.659 4.296 124.716 0 U 8.735e+02 0.00e+00 - 0 263 1350 262 0 5 8.461 1.770 123.018 0 U 1.453e+03 0.00e+00 - 0 268 1355 267 0 6 8.459 4.308 123.018 0 U 3.537e+03 0.00e+00 - 0 268 1350 267 0 7 8.458 4.381 123.018 0 U 6.554e+02 0.00e+00 - 0 268 1353 267 0 8 8.229 4.243 115.583 0 U 6.826e+02 0.00e+00 - 0 54 1426 53 0 9 8.227 4.385 115.556 0 U 2.841e+03 0.00e+00 - 0 54 1353 53 0 10 8.422 1.409 126.437 0 U 1.742e+03 0.00e+00 - 0 278 1475 277 0 11 8.423 4.331 126.437 0 U 4.452e+03 0.00e+00 - 0 0 0 0 0 12 8.363 4.339 108.114 0 U 1.962e+03 0.00e+00 - 0 283 1261 282 0 13 8.366 3.961 108.114 0 U 2.245e+03 0.00e+00 - 0 283 1262 282 0 14 8.269 1.979 120.668 0 U 2.075e+03 0.00e+00 - 0 287 1356 286 0 15 8.273 3.960 120.668 0 U 4.705e+03 0.00e+00 - 0 287 1262 286 0 16 8.270 4.372 120.668 0 U 1.623e+03 0.00e+00 - 0 287 1349 286 0 17 8.312 1.223 115.217 0 U 6.077e+02 0.00e+00 - 0 292 1623 291 0 18 8.313 4.379 115.249 0 U 3.759e+03 0.00e+00 - 0 0 0 0 0 19 8.314 4.270 115.268 0 U 1.048e+03 0.00e+00 - 0 292 1427 291 0 20 8.407 4.397 118.205 0 U 1.172e+03 0.00e+00 - 0 297 1263 296 0 21 8.447 1.437 126.063 0 U 1.724e+03 0.00e+00 - 0 302 1477 301 0 22 8.447 4.404 126.063 0 U 8.598e+02 0.00e+00 - 0 302 1264 301 0 23 8.449 4.478 126.058 0 U 1.747e+03 0.00e+00 - 0 302 1352 301 0 24 8.123 1.213 112.444 0 U 1.217e+03 0.00e+00 - 0 307 1625 306 0 25 8.119 1.431 112.516 0 U 8.580e+02 0.00e+00 - 0 307 1477 306 0 26 8.121 4.319 112.498 0 U 1.139e+03 0.00e+00 - 0 307 1351 306 0 27 8.120 4.405 112.444 0 U 2.651e+03 0.00e+00 - 0 307 1264 306 0 28 8.327 2.712 122.877 0 U 1.321e+03 0.00e+00 - 0 312 1474 311 0 29 8.323 2.769 122.841 0 U 1.365e+03 0.00e+00 - 0 312 1487 311 0 30 8.327 4.320 122.859 0 U 2.774e+03 0.00e+00 - 0 312 1351 311 0 31 8.255 1.253 115.492 0 U 1.897e+03 0.00e+00 - 0 317 1488 316 0 32 8.259 2.711 115.483 0 U 5.380e+02 0.00e+00 - 0 317 1474 316 0 33 8.263 2.779 115.512 0 U 6.546e+02 0.00e+00 - 0 317 1487 316 0 34 8.258 4.170 115.512 0 U 2.339e+03 0.00e+00 - 0 317 1348 316 0 35 8.258 4.298 115.512 0 U 1.865e+03 0.00e+00 - 0 317 1473 316 0 36 8.258 8.559 115.564 0 U 7.345e+02 0.00e+00 - 0 317 322 316 0 37 8.559 3.998 111.123 0 U 6.311e+03 0.00e+00 - 0 322 1266 321 0 38 8.556 4.168 111.109 0 U 2.245e+03 0.00e+00 - 0 322 1348 321 0 39 8.563 4.298 111.121 0 U 1.123e+03 0.00e+00 - 0 322 1473 321 0 40 8.558 8.060 111.136 0 U 1.384e+03 0.00e+00 - 0 322 326 321 0 41 8.563 8.253 111.136 0 U 7.600e+02 0.00e+00 - 0 322 317 321 0 42 8.063 1.390 121.415 0 U 8.077e+02 0.00e+00 - 0 326 1877 325 0 43 8.064 1.503 121.415 0 U 1.632e+03 0.00e+00 - 0 326 1876 325 0 44 8.063 1.692 121.343 0 U 8.410e+02 0.00e+00 - 0 326 1894 325 0 45 8.064 1.859 121.375 0 U 8.568e+03 0.00e+00 - 0 326 1472 325 0 46 8.063 4.164 121.422 0 U 4.578e+03 0.00e+00 - 0 326 1347 325 0 47 8.063 3.995 121.415 0 U 4.217e+03 0.00e+00 - 0 326 1266 325 0 48 8.066 8.300 121.415 0 U 2.104e+03 0.00e+00 - 0 326 331 325 0 49 8.066 8.560 121.415 0 U 1.191e+03 0.00e+00 - 0 326 322 325 0 50 8.305 1.625 120.665 0 U 1.257e+03 0.00e+00 - 0 331 1494 330 0 51 8.304 1.705 120.721 0 U 1.665e+03 0.00e+00 - 0 331 1493 330 0 52 8.303 1.873 120.721 0 U 8.172e+03 0.00e+00 - 0 0 0 0 0 53 8.303 4.178 120.721 0 U 5.914e+03 0.00e+00 - 0 0 0 0 0 54 8.510 1.883 120.490 0 U 5.035e+03 0.00e+00 - 0 336 1428 335 0 55 8.507 2.099 120.490 0 U 6.928e+03 0.00e+00 - 0 336 1429 335 0 56 8.507 2.353 120.490 0 U 3.385e+03 0.00e+00 - 0 336 1630 335 0 57 8.507 1.708 120.490 0 U 8.257e+02 0.00e+00 - 0 336 1493 335 0 58 8.506 3.991 120.472 0 U 1.064e+03 0.00e+00 - 0 336 1266 335 0 59 8.507 4.136 120.490 0 U 4.191e+03 0.00e+00 - 0 336 1345 335 0 60 8.510 4.177 120.490 0 U 3.389e+03 0.00e+00 - 0 336 1346 335 0 61 8.508 8.094 120.490 0 U 2.592e+03 0.00e+00 - 0 336 360 335 0 62 8.508 8.300 120.490 0 U 2.318e+03 0.00e+00 - 0 336 331 335 0 63 8.094 1.439 120.524 0 U 1.549e+03 0.00e+00 - 0 0 0 0 0 64 8.095 1.556 120.524 0 U 3.635e+03 0.00e+00 - 0 0 0 0 0 65 8.092 1.676 120.524 0 U 1.196e+03 0.00e+00 - 0 633 1700 632 0 66 8.094 1.887 120.524 0 U 1.340e+04 0.00e+00 - 0 0 0 0 0 67 8.103 2.099 120.489 0 U 2.101e+03 0.00e+00 - 0 360 1429 359 0 68 8.100 4.174 120.489 0 U 4.732e+03 0.00e+00 - 0 0 0 0 0 69 8.102 8.511 120.489 0 U 2.356e+03 0.00e+00 - 0 360 336 359 0 70 8.245 1.906 119.921 0 U 4.450e+03 0.00e+00 - 0 341 1430 340 0 71 8.245 2.193 119.921 0 U 7.656e+03 0.00e+00 - 0 341 1431 340 0 72 8.245 2.410 119.921 0 U 1.621e+03 0.00e+00 - 0 341 1634 340 0 73 8.241 2.517 119.905 0 U 2.223e+03 0.00e+00 - 0 341 1632 340 0 74 8.245 4.222 119.921 0 U 4.339e+03 0.00e+00 - 0 341 1344 340 0 75 7.476 2.410 111.406 0 U 1.163e+03 0.00e+00 - 0 1802 1634 1803 0 76 7.474 2.520 111.406 0 U 8.772e+02 0.00e+00 - 0 1802 1632 1803 0 77 7.475 6.814 111.406 0 U 4.756e+04 0.00e+00 - 0 1802 1804 1803 0 78 6.814 2.423 111.406 0 U 5.417e+02 0.00e+00 - 0 1804 1634 1803 0 79 6.814 7.473 111.406 0 U 4.210e+04 0.00e+00 - 0 1804 1802 1803 0 80 8.291 1.040 122.399 0 U 1.480e+03 0.00e+00 - 0 0 0 0 0 81 8.286 1.673 122.398 0 U 1.338e+03 0.00e+00 - 0 346 1498 345 0 82 8.288 1.834 122.398 0 U 3.615e+03 0.00e+00 - 0 346 1471 345 0 83 8.290 1.898 122.398 0 U 3.553e+03 0.00e+00 - 0 346 1496 345 0 84 8.290 2.197 122.398 0 U 2.664e+03 0.00e+00 - 0 346 1431 345 0 85 8.288 4.219 122.398 0 U 2.277e+03 0.00e+00 - 0 346 1344 345 0 86 8.287 4.144 122.398 0 U 1.054e+03 0.00e+00 - 0 346 1345 345 0 87 8.290 4.436 122.398 0 U 3.147e+03 0.00e+00 - 0 346 1268 345 0 88 8.222 1.039 117.554 0 U 8.021e+02 0.00e+00 - 0 0 0 0 0 89 8.226 1.687 117.554 0 U 6.135e+02 0.00e+00 - 0 351 1498 350 0 90 8.226 1.904 117.554 0 U 2.162e+03 0.00e+00 - 0 351 1496 350 0 91 8.226 1.836 117.554 0 U 1.575e+03 0.00e+00 - 0 351 1471 350 0 92 8.225 2.242 117.554 0 U 4.262e+03 0.00e+00 - 0 351 1503 350 0 93 8.226 2.187 117.554 0 U 3.829e+03 0.00e+00 - 0 351 1470 350 0 94 8.225 2.477 117.554 0 U 2.948e+03 0.00e+00 - 0 351 1506 350 0 95 8.225 3.948 117.554 0 U 3.319e+03 0.00e+00 - 0 351 1343 350 0 96 8.226 4.168 117.554 0 U 1.677e+03 0.00e+00 - 0 351 1267 350 0 97 8.225 4.446 117.554 0 U 7.364e+02 0.00e+00 - 0 351 1268 350 0 98 8.223 8.094 117.554 0 U 3.448e+03 0.00e+00 - 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0 648 1600 647 0 755 8.066 1.819 119.048 0 U 5.290e+03 0.00e+00 - 0 648 1451 647 0 756 8.066 4.225 119.024 0 U 6.467e+03 0.00e+00 - 0 0 0 0 0 757 8.111 2.126 120.108 0 U 1.839e+03 0.00e+00 - 0 653 1602 652 0 758 8.110 2.424 120.108 0 U 1.216e+03 0.00e+00 - 0 653 1861 652 0 759 8.112 4.263 120.108 0 U 3.175e+03 0.00e+00 - 0 653 1291 652 0 760 7.525 6.889 112.024 0 U 4.264e+04 0.00e+00 - 0 1871 1875 1874 0 761 6.888 7.531 112.168 0 U 5.222e+04 0.00e+00 - 0 0 0 0 0 762 8.282 2.044 120.855 0 U 2.516e+03 0.00e+00 - 0 0 0 0 0 763 8.278 2.119 120.855 0 U 1.658e+03 0.00e+00 - 0 0 0 0 0 764 8.285 2.416 120.848 0 U 1.045e+03 0.00e+00 - 0 0 0 0 0 765 8.282 4.271 120.855 0 U 4.471e+03 0.00e+00 - 0 0 0 0 0 766 7.538 2.412 112.280 0 U 6.938e+02 0.00e+00 - 0 1801 1717 1872 0 767 7.538 6.888 112.361 0 U 5.073e+04 0.00e+00 - 0 1801 1873 1872 0 768 8.276 1.807 121.993 0 U 1.002e+03 0.00e+00 - 0 663 1719 662 0 769 8.276 1.872 121.993 0 U 5.689e+02 0.00e+00 - 0 663 1442 662 0 770 8.273 4.282 121.993 0 U 1.758e+03 0.00e+00 - 0 663 1301 662 0 771 8.124 4.342 115.274 0 U 2.721e+03 0.00e+00 - 0 668 1300 667 0 772 8.226 1.642 124.868 0 U 3.848e+03 0.00e+00 - 0 0 0 0 0 773 8.227 4.297 124.868 0 U 5.656e+03 0.00e+00 - 0 673 1299 672 0 774 8.226 4.208 124.868 0 U 1.345e+03 0.00e+00 - 0 673 1449 672 0 775 8.316 1.427 122.411 0 U 7.181e+02 0.00e+00 - 0 678 1887 677 0 776 8.314 1.665 122.411 0 U 6.745e+02 0.00e+00 - 0 678 1609 677 0 777 8.316 1.754 122.411 0 U 2.038e+03 0.00e+00 - 0 678 1447 677 0 778 8.317 1.835 122.411 0 U 9.263e+02 0.00e+00 - 0 678 1819 677 0 779 8.316 4.352 122.411 0 U 6.780e+03 0.00e+00 - 0 678 1292 677 0 780 8.468 4.320 122.217 0 U 1.578e+03 0.00e+00 - 0 0 0 0 0 781 8.399 4.439 122.423 0 U 1.505e+03 0.00e+00 - 0 693 1297 692 0 782 8.065 4.291 114.488 0 U 1.021e+03 0.00e+00 - 0 698 1295 697 0 783 8.351 1.773 124.993 0 U 7.859e+02 0.00e+00 - 0 703 1445 702 0 784 8.350 4.296 124.993 0 U 2.300e+03 0.00e+00 - 0 703 1295 702 0 785 8.350 4.391 124.993 0 U 7.428e+02 0.00e+00 - 0 703 1294 702 0 786 7.753 4.381 125.707 0 U 2.598e+03 0.00e+00 - 0 708 1294 707 0 787 8.460 1.848 123.139 0 U 6.261e+02 0.00e+00 - 0 268 1392 267 0 788 8.419 3.904 118.158 0 U 6.964e+02 0.00e+00 - 0 0 0 0 0 789 8.124 4.269 112.442 0 U 7.060e+02 0.00e+00 - 0 307 1476 306 0 790 8.326 4.269 122.877 0 U 6.218e+02 0.00e+00 - 0 312 1476 311 0 791 8.063 7.451 121.432 0 U 6.443e+02 0.00e+00 - 0 0 0 0 0 792 8.303 8.506 120.721 0 U 1.762e+03 0.00e+00 - 0 331 336 330 0 793 8.095 8.293 118.520 0 U 3.697e+03 0.00e+00 - 0 0 0 0 0 794 8.708 1.749 116.997 0 U 7.120e+02 0.00e+00 - 0 365 1903 364 0 795 8.860 3.187 121.441 0 U 6.990e+02 0.00e+00 - 0 762 1433 763 0 796 7.896 4.524 113.138 0 U 8.554e+02 0.00e+00 - 0 1768 1339 1767 0 797 8.201 4.278 121.813 0 U 6.078e+02 0.00e+00 - 0 429 1338 428 0 798 8.202 8.353 121.816 0 U 2.456e+03 0.00e+00 - 0 429 395 428 0 799 7.834 2.776 121.420 0 U 9.871e+02 0.00e+00 - 0 0 0 0 0 800 7.467 8.194 117.197 0 U 7.508e+02 0.00e+00 - 0 406 429 405 0 801 7.429 6.841 110.251 0 U 8.037e+02 0.00e+00 - 0 0 0 0 0 802 8.066 5.530 109.674 0 U 5.971e+02 0.00e+00 - 0 415 1973 414 0 803 6.847 7.425 121.722 0 U 5.815e+02 0.00e+00 - 0 420 411 419 0 804 8.902 4.403 115.663 0 U 2.225e+03 0.00e+00 - 0 425 1647 424 0 805 8.096 1.415 117.010 0 U 6.295e+02 0.00e+00 - 0 0 0 0 0 806 8.565 -0.189 117.758 0 U 5.893e+02 0.00e+00 - 0 464 1514 463 0 807 8.563 1.605 117.777 0 U 7.641e+02 0.00e+00 - 0 464 1936 463 0 808 8.563 1.722 117.777 0 U 6.207e+02 0.00e+00 - 0 464 1935 463 0 809 8.565 3.963 117.850 0 U 3.033e+02 0.00e+00 - 0 0 0 0 0 810 8.094 1.878 115.279 0 U 9.598e+02 0.00e+00 - 0 0 0 0 0 811 7.787 1.875 120.474 0 U 2.056e+03 0.00e+00 - 0 473 1434 472 0 812 8.519 2.078 121.133 0 U 8.137e+02 0.00e+00 - 0 0 0 0 0 813 8.518 0.914 121.133 0 U 7.693e+02 0.00e+00 - 0 478 1661 477 0 814 7.932 1.185 118.146 0 U 6.774e+02 0.00e+00 - 0 0 0 0 0 815 7.936 7.345 118.152 0 U 6.314e+02 0.00e+00 - 0 483 493 482 0 816 7.354 2.292 116.032 0 U 5.735e+02 0.00e+00 - 0 493 1652 492 0 817 7.355 4.127 116.030 0 U 2.300e+03 0.00e+00 - 0 493 1280 492 0 818 7.685 1.037 120.842 0 U 7.520e+02 0.00e+00 - 0 0 0 0 0 819 7.686 2.588 120.825 0 U 1.484e+03 0.00e+00 - 0 503 1366 502 0 820 7.681 2.953 120.816 0 U 9.679e+02 0.00e+00 - 0 503 1401 502 0 821 9.004 4.090 121.651 0 U 1.037e+03 0.00e+00 - 0 765 1542 766 0 822 8.300 4.131 121.030 0 U 1.816e+03 0.00e+00 - 0 509 1544 508 0 823 8.300 4.090 121.030 0 U 1.134e+03 0.00e+00 - 0 509 1542 508 0 824 8.145 0.633 121.131 0 U 1.255e+03 0.00e+00 - 0 519 1655 518 0 825 8.094 1.714 119.884 0 U 2.305e+03 0.00e+00 - 0 757 1546 758 0 826 8.089 7.275 119.887 0 U 9.246e+02 0.00e+00 - 0 757 1834 758 0 827 7.733 2.328 119.496 0 U 1.312e+03 0.00e+00 - 0 527 1555 526 0 828 8.017 2.151 121.168 0 U 2.045e+03 0.00e+00 - 0 532 1436 531 0 829 8.017 2.329 121.168 0 U 6.816e+02 0.00e+00 - 0 0 0 0 0 830 8.285 0.967 119.493 0 U 6.610e+02 0.00e+00 - 0 0 0 0 0 831 8.119 4.259 117.989 0 U 1.653e+03 0.00e+00 - 0 539 1321 538 0 832 8.359 2.878 119.116 0 U 1.548e+03 0.00e+00 - 0 544 1368 543 0 833 8.280 0.979 120.116 0 U 1.354e+03 0.00e+00 - 0 0 0 0 0 834 8.195 0.978 118.819 0 U 4.190e+02 0.00e+00 - 0 579 1676 578 0 835 8.195 4.118 118.819 0 U 1.235e+03 0.00e+00 - 0 579 1314 578 0 836 7.946 0.924 120.853 0 U 9.224e+02 0.00e+00 - 0 589 1581 588 0 837 8.112 2.072 118.217 0 U 8.681e+02 0.00e+00 - 0 599 1460 598 0 838 8.112 4.179 118.217 0 U 2.509e+03 0.00e+00 - 0 0 0 0 0 839 8.246 1.044 120.470 0 U 7.105e+02 0.00e+00 - 0 609 1594 608 0 840 8.132 1.062 121.040 0 U 6.880e+02 0.00e+00 - 0 0 0 0 0 841 8.150 1.553 120.258 0 U 5.243e+02 0.00e+00 - 0 628 1691 627 0 842 8.150 1.701 120.258 0 U 7.759e+02 0.00e+00 - 0 628 1693 627 0 843 8.024 4.178 123.061 0 U 2.671e+03 0.00e+00 - 0 643 1303 642 0 844 8.024 1.817 123.061 0 U 6.760e+02 0.00e+00 - 0 643 1451 642 0 845 8.065 1.525 119.023 0 U 1.444e+03 0.00e+00 - 0 648 1711 647 0 846 8.111 1.816 120.108 0 U 9.626e+02 0.00e+00 - 0 653 1451 652 0 847 8.111 4.210 120.108 0 U 2.546e+03 0.00e+00 - 0 653 1302 652 0 848 8.124 4.298 115.274 0 U 1.231e+03 0.00e+00 - 0 668 1299 667 0 849 8.124 4.202 115.274 0 U 7.762e+02 0.00e+00 - 0 668 1449 667 0 850 8.226 1.585 124.868 0 U 1.110e+03 0.00e+00 - 0 673 1448 672 0 851 7.590 6.868 112.492 0 U 4.948e+04 0.00e+00 - 0 1868 1870 1869 0 852 6.868 7.590 112.492 0 U 4.045e+04 0.00e+00 - 0 1870 1868 1869 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN 3 . 9615.3846 Hz . . . 4.77 . . 30313 1 2 . . H 1 H . aliased 9615.3846 Hz . . . 4.77 . . 30313 1 3 . . N 15 N 1 aliased 2000 Hz . . . 118.25 . . 30313 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 30313 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 13 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 # INAME 1 H1 # INAME 2 H1 # INAME 3 C13 # SPECTRUM C13NOESY HC H C 1 4.166 8.660 62.242 0 U 2.940e+03 0.00e+00 - 0 1259 263 260 0 2 4.164 0.941 62.242 0 U 1.458e+03 0.00e+00 - 0 0 0 0 0 3 2.099 0.937 32.429 0 U 1.008e+04 0.00e+00 - 0 0 0 0 0 4 0.932 2.095 20.057 0 U 1.333e+04 0.00e+00 - 0 1481 1425 1479 0 5 0.936 2.097 20.879 0 U 1.321e+04 0.00e+00 - 0 1482 1425 1480 0 6 4.309 2.036 56.380 0 U 6.018e+03 0.00e+00 - 0 1350 1391 265 0 7 4.310 8.460 56.297 0 U 3.251e+03 0.00e+00 - 0 0 0 0 0 8 1.931 2.035 29.928 0 U 1.422e+05 0.00e+00 - 0 1354 1391 266 0 9 1.930 2.238 29.928 0 U 6.091e+03 0.00e+00 - 0 1354 1619 266 0 10 1.931 4.341 29.928 0 U 1.127e+03 0.00e+00 - 0 0 0 0 0 11 2.038 4.308 29.928 0 U 3.727e+03 0.00e+00 - 0 1391 1350 266 0 12 2.038 1.930 29.928 0 U 1.766e+05 0.00e+00 - 0 1391 1354 266 0 13 4.381 1.780 56.237 0 U 4.464e+03 0.00e+00 - 0 0 0 0 0 14 4.380 1.850 56.237 0 U 4.208e+03 0.00e+00 - 0 0 0 0 0 15 4.381 7.749 56.237 0 U 2.798e+03 0.00e+00 - 0 1294 708 705 0 16 1.772 4.377 32.849 0 U 4.356e+03 0.00e+00 - 0 0 0 0 0 17 1.852 4.377 32.979 0 U 1.680e+03 0.00e+00 - 0 0 0 0 0 18 4.314 1.211 61.915 0 U 1.216e+04 0.00e+00 - 0 0 0 0 0 19 4.330 8.423 61.555 0 U 2.454e+03 0.00e+00 - 0 1260 278 56 0 20 4.237 8.225 69.798 0 U 8.301e+02 0.00e+00 - 0 1426 54 57 0 21 1.415 8.414 19.057 0 U 1.241e+03 0.00e+00 - 0 1475 278 281 0 22 3.959 8.271 45.060 0 U 4.047e+03 0.00e+00 - 0 1262 287 285 0 23 3.957 8.358 45.060 0 U 2.370e+03 0.00e+00 - 0 1262 283 285 0 24 4.371 1.983 56.424 0 U 2.773e+03 0.00e+00 - 0 1349 1356 289 0 25 4.376 2.083 56.505 0 U 4.495e+03 0.00e+00 - 0 1349 1393 289 0 26 4.375 2.261 56.424 0 U 1.983e+03 0.00e+00 - 0 1349 1621 289 0 27 4.374 8.306 56.476 0 U 2.406e+03 0.00e+00 - 0 1349 292 289 0 28 1.979 2.082 30.268 0 U 1.305e+05 0.00e+00 - 0 1356 1393 290 0 29 1.979 2.265 30.268 0 U 1.648e+04 0.00e+00 - 0 1356 1621 290 0 30 1.981 4.372 30.268 0 U 2.375e+03 0.00e+00 - 0 1356 1349 290 0 31 1.977 8.284 30.262 0 U 8.267e+02 0.00e+00 - 0 1356 287 290 0 32 2.087 1.978 30.268 0 U 1.396e+05 0.00e+00 - 0 1393 1356 290 0 33 2.083 2.258 30.268 0 U 1.731e+04 0.00e+00 - 0 1393 1621 290 0 34 2.085 4.374 30.268 0 U 3.433e+03 0.00e+00 - 0 1393 1349 290 0 35 2.273 4.373 36.116 0 U 1.004e+03 0.00e+00 - 0 1621 1349 1620 0 36 4.399 1.220 61.797 0 U 5.680e+03 0.00e+00 - 0 1263 1623 294 0 37 4.403 8.412 61.750 0 U 1.527e+03 0.00e+00 - 0 1263 297 294 0 38 4.264 1.216 69.685 0 U 2.182e+04 0.00e+00 - 0 0 0 0 0 39 4.269 8.116 69.709 0 U 1.075e+03 0.00e+00 - 0 1476 307 310 0 40 4.268 8.322 69.701 0 U 1.821e+03 0.00e+00 - 0 0 0 0 0 41 1.216 4.393 21.400 0 U 8.253e+03 0.00e+00 - 0 1623 1263 1624 0 42 4.476 3.885 58.216 0 U 1.989e+03 0.00e+00 - 0 1352 1478 299 0 43 4.476 3.925 58.216 0 U 6.746e+03 0.00e+00 - 0 1352 1486 299 0 44 3.888 4.475 63.707 0 U 5.535e+03 0.00e+00 - 0 1478 1352 300 0 45 3.918 4.470 63.715 0 U 2.723e+03 0.00e+00 - 0 1486 1352 300 0 46 3.889 8.422 63.743 0 U 6.984e+02 0.00e+00 - 0 0 0 0 0 47 1.439 4.397 19.046 0 U 1.331e+04 0.00e+00 - 0 1477 1264 305 0 48 4.318 8.321 61.923 0 U 2.476e+03 0.00e+00 - 0 1351 312 309 0 49 4.319 8.118 61.923 0 U 3.031e+02 0.00e+00 - 0 1351 307 309 0 50 1.214 4.271 21.473 0 U 2.806e+04 0.00e+00 - 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0 1744 1297 691 0 1718 3.907 4.442 63.638 0 U 4.241e+02 0.00e+00 - 0 1443 1297 691 0 1719 4.295 8.352 61.904 0 U 1.300e+03 0.00e+00 - 0 1295 703 700 0 1720 1.760 8.460 33.001 0 U 7.147e+02 0.00e+00 - 0 0 0 0 0 1721 4.033 0.887 63.529 0 U 1.380e+03 0.00e+00 - 0 0 0 0 0 1723 2.068 0.891 33.049 0 U 7.090e+03 0.00e+00 - 0 1864 1862 710 0 1724 1.391 1.857 24.917 0 U 8.891e+03 0.00e+00 - 0 1877 1472 1858 0 1725 1.995 0.845 32.781 0 U 7.004e+02 0.00e+00 - 0 1860 1536 368 0 1726 1.947 0.946 32.353 0 U 2.189e+03 0.00e+00 - 0 1439 1671 592 0 1727 1.993 1.001 32.641 0 U 5.580e+02 0.00e+00 - 0 1860 1902 368 0 1728 1.991 3.949 32.696 0 U 7.637e+02 0.00e+00 - 0 1860 1343 368 0 1729 0.984 0.754 27.172 0 U 1.211e+03 0.00e+00 - 0 1937 1513 1932 0 1730 0.980 1.616 27.216 0 U 1.459e+03 0.00e+00 - 0 0 0 0 0 1731 0.980 1.731 27.172 0 U 1.710e+03 0.00e+00 - 0 0 0 0 0 1732 0.977 1.864 27.076 0 U 4.812e+03 0.00e+00 - 0 0 0 0 0 1733 0.979 1.948 27.172 0 U 2.054e+03 0.00e+00 - 0 1937 1399 1932 0 1734 0.982 3.511 27.142 0 U 9.230e+02 0.00e+00 - 0 1902 1340 1898 0 1735 0.990 3.770 27.390 0 U 7.719e+02 0.00e+00 - 0 1937 1329 1932 0 1736 0.990 8.702 27.134 0 U 7.828e+02 0.00e+00 - 0 1902 365 1898 0 1737 1.874 8.557 27.179 0 U 5.810e+02 0.00e+00 - 0 1938 464 1932 0 1738 1.617 0.400 30.260 0 U 5.697e+02 0.00e+00 - 0 1904 1659 1899 0 1739 1.609 0.853 30.260 0 U 1.453e+03 0.00e+00 - 0 1904 1536 1899 0 1740 1.617 0.983 30.260 0 U 1.387e+03 0.00e+00 - 0 1904 1902 1899 0 1741 1.609 3.034 30.362 0 U 1.046e+03 0.00e+00 - 0 1904 1897 1899 0 1742 1.614 3.290 30.260 0 U 1.075e+03 0.00e+00 - 0 1904 1895 1899 0 1743 1.616 4.334 30.378 0 U 5.789e+02 0.00e+00 - 0 1904 1327 1899 0 1744 1.616 8.209 30.260 0 U 4.459e+02 0.00e+00 - 0 0 0 0 0 1745 1.749 0.849 30.279 0 U 1.706e+03 0.00e+00 - 0 1903 1536 1899 0 1746 1.752 0.987 30.345 0 U 1.437e+03 0.00e+00 - 0 1903 1902 1899 0 1747 1.746 3.289 30.304 0 U 1.129e+03 0.00e+00 - 0 1903 1895 1899 0 1748 3.026 0.402 42.649 0 U 1.153e+03 0.00e+00 - 0 1897 1659 1896 0 1749 3.029 0.642 42.560 0 U 6.833e+02 0.00e+00 - 0 1897 1655 1896 0 1750 3.031 0.860 42.618 0 U 1.449e+03 0.00e+00 - 0 1897 1536 1896 0 1751 3.029 1.032 42.647 0 U 2.819e+03 0.00e+00 - 0 0 0 0 0 1752 3.031 1.607 42.647 0 U 1.305e+03 0.00e+00 - 0 1897 1904 1896 0 1753 3.031 1.751 42.647 0 U 1.318e+03 0.00e+00 - 0 1897 1903 1896 0 1754 3.032 3.289 42.647 0 U 1.324e+04 0.00e+00 - 0 1897 1895 1896 0 1755 3.284 0.403 42.577 0 U 1.272e+03 0.00e+00 - 0 1895 1659 1896 0 1756 3.284 0.631 42.650 0 U 1.179e+03 0.00e+00 - 0 1895 1655 1896 0 1757 3.292 0.857 42.610 0 U 1.710e+03 0.00e+00 - 0 1895 1536 1896 0 1758 3.290 1.033 42.610 0 U 2.302e+03 0.00e+00 - 0 0 0 0 0 1759 3.288 0.964 42.577 0 U 1.355e+03 0.00e+00 - 0 1895 1902 1896 0 1760 3.290 1.612 42.585 0 U 2.029e+03 0.00e+00 - 0 1895 1904 1896 0 1761 3.287 1.753 42.648 0 U 1.809e+03 0.00e+00 - 0 1895 1903 1896 0 1762 3.289 1.825 42.610 0 U 1.537e+03 0.00e+00 - 0 0 0 0 0 1763 3.288 3.032 42.635 0 U 1.565e+04 0.00e+00 - 0 1895 1897 1896 0 1764 1.707 1.066 31.596 0 U 5.861e+02 0.00e+00 - 0 1358 1918 388 0 1765 1.706 4.329 31.648 0 U 6.971e+02 0.00e+00 - 0 1358 1269 388 0 1766 1.965 1.071 31.648 0 U 6.578e+02 0.00e+00 - 0 1423 1918 388 0 1767 1.966 1.625 31.496 0 U 1.006e+03 0.00e+00 - 0 0 0 0 0 1768 1.960 4.351 31.648 0 U 4.778e+02 0.00e+00 - 0 1423 1269 388 0 1769 1.066 0.695 27.521 0 U 5.080e+02 0.00e+00 - 0 1918 1538 1912 0 1770 1.070 0.856 27.494 0 U 5.796e+02 0.00e+00 - 0 1918 1536 1912 0 1771 1.066 1.813 27.521 0 U 7.660e+02 0.00e+00 - 0 1918 1915 1912 0 1772 1.066 2.006 27.521 0 U 2.133e+03 0.00e+00 - 0 1918 1917 1912 0 1773 1.063 3.500 27.521 0 U 9.279e+02 0.00e+00 - 0 1918 1270 1912 0 1774 1.063 8.296 27.521 0 U 5.126e+02 0.00e+00 - 0 1918 385 1912 0 1775 2.002 0.690 27.521 0 U 5.754e+02 0.00e+00 - 0 1917 1538 1912 0 1776 2.018 3.503 27.524 0 U 7.537e+02 0.00e+00 - 0 1917 1270 1912 0 1777 2.006 8.292 27.523 0 U 1.074e+03 0.00e+00 - 0 1917 385 1912 0 1778 1.627 2.732 29.508 0 U 1.437e+03 0.00e+00 - 0 1916 1909 1913 0 1779 1.622 2.873 29.500 0 U 1.717e+03 0.00e+00 - 0 1916 1907 1913 0 1780 1.622 4.324 29.573 0 U 6.822e+02 0.00e+00 - 0 0 0 0 0 1781 1.615 8.302 29.723 0 U 5.414e+02 0.00e+00 - 0 1916 385 1913 0 1782 1.616 8.561 29.475 0 U 5.886e+02 0.00e+00 - 0 1936 464 1933 0 1783 1.718 8.567 29.442 0 U 7.029e+02 0.00e+00 - 0 1935 464 1933 0 1784 1.812 1.626 29.567 0 U 1.181e+04 0.00e+00 - 0 1915 1916 1913 0 1785 1.810 0.848 29.516 0 U 9.473e+02 0.00e+00 - 0 1915 1536 1913 0 1786 1.806 1.068 29.483 0 U 1.335e+03 0.00e+00 - 0 1915 1918 1913 0 1787 1.804 2.736 29.581 0 U 1.345e+03 0.00e+00 - 0 1915 1909 1913 0 1788 1.816 2.869 29.566 0 U 1.242e+03 0.00e+00 - 0 1915 1907 1913 0 1789 1.815 3.770 29.475 0 U 7.766e+02 0.00e+00 - 0 1915 1329 1913 0 1790 1.813 4.331 29.467 0 U 5.173e+02 0.00e+00 - 0 1915 1269 1913 0 1791 1.810 8.305 29.657 0 U 5.603e+02 0.00e+00 - 0 1915 385 1913 0 1792 2.738 0.859 41.546 0 U 8.277e+02 0.00e+00 - 0 1909 1536 1908 0 1793 2.725 1.082 41.604 0 U 7.888e+02 0.00e+00 - 0 1909 1918 1908 0 1794 2.735 1.622 41.555 0 U 2.806e+03 0.00e+00 - 0 1909 1916 1908 0 1795 2.733 1.812 41.563 0 U 2.789e+03 0.00e+00 - 0 1909 1915 1908 0 1796 2.736 1.982 41.555 0 U 2.226e+03 0.00e+00 - 0 0 0 0 0 1797 2.728 4.336 41.563 0 U 1.556e+03 0.00e+00 - 0 1909 1269 1908 0 1798 2.874 0.859 41.555 0 U 6.513e+02 0.00e+00 - 0 1907 1536 1908 0 1799 2.876 1.625 41.563 0 U 2.671e+03 0.00e+00 - 0 1907 1916 1908 0 1800 2.874 1.712 41.604 0 U 1.726e+03 0.00e+00 - 0 1907 1358 1908 0 1801 2.875 1.818 41.571 0 U 2.251e+03 0.00e+00 - 0 1907 1915 1908 0 1802 2.873 1.980 41.563 0 U 2.320e+03 0.00e+00 - 0 0 0 0 0 1803 2.874 2.735 41.588 0 U 1.889e+04 0.00e+00 - 0 1907 1909 1908 0 1804 2.870 4.337 41.555 0 U 1.604e+03 0.00e+00 - 0 1907 1269 1908 0 1805 1.829 0.982 27.109 0 U 2.251e+03 0.00e+00 - 0 1901 1902 1898 0 1806 1.826 3.525 27.142 0 U 7.118e+02 0.00e+00 - 0 1901 1340 1898 0 1807 1.832 8.704 27.001 0 U 6.828e+02 0.00e+00 - 0 1901 365 1898 0 1808 3.781 1.729 62.075 0 U 9.005e+02 0.00e+00 - 0 1329 1935 466 0 1809 1.967 0.998 31.495 0 U 7.376e+02 0.00e+00 - 0 0 0 0 0 1810 1.961 8.565 31.473 0 U 7.797e+02 0.00e+00 - 0 1399 464 788 0 1811 1.844 8.568 31.626 0 U 6.211e+02 0.00e+00 - 0 1364 464 788 0 1812 1.834 1.009 31.487 0 U 5.189e+02 0.00e+00 - 0 1364 1937 788 0 1813 1.606 0.744 29.546 0 U 1.242e+03 0.00e+00 - 0 1936 1513 1933 0 1814 1.607 0.992 29.464 0 U 1.857e+03 0.00e+00 - 0 0 0 0 0 1815 1.609 2.668 29.521 0 U 1.236e+03 0.00e+00 - 0 1936 1931 1933 0 1816 1.723 2.662 29.538 0 U 1.469e+03 0.00e+00 - 0 1935 1931 1933 0 1817 1.716 2.772 29.513 0 U 1.305e+03 0.00e+00 - 0 1935 1929 1933 0 1818 1.720 0.745 29.530 0 U 1.092e+03 0.00e+00 - 0 1935 1513 1933 0 1819 2.664 0.750 41.521 0 U 9.882e+02 0.00e+00 - 0 1931 1513 1930 0 1820 2.659 0.896 41.430 0 U 6.476e+02 0.00e+00 - 0 1931 1947 1930 0 1821 2.660 0.991 41.559 0 U 7.802e+02 0.00e+00 - 0 1931 1937 1930 0 1822 2.661 1.065 41.412 0 U 5.533e+02 0.00e+00 - 0 1931 1918 1930 0 1823 2.663 1.612 41.538 0 U 2.261e+03 0.00e+00 - 0 1931 1936 1930 0 1824 2.663 1.518 41.487 0 U 9.875e+02 0.00e+00 - 0 0 0 0 0 1825 2.664 1.718 41.552 0 U 2.428e+03 0.00e+00 - 0 1931 1935 1930 0 1826 2.664 1.839 41.521 0 U 1.814e+03 0.00e+00 - 0 1931 1364 1930 0 1827 2.665 1.947 41.552 0 U 1.740e+03 0.00e+00 - 0 1931 1399 1930 0 1828 2.665 4.295 41.521 0 U 1.005e+03 0.00e+00 - 0 1931 1331 1930 0 1829 2.772 0.743 41.521 0 U 1.093e+03 0.00e+00 - 0 1929 1513 1930 0 1831 2.769 0.989 41.447 0 U 9.570e+02 0.00e+00 - 0 1929 1937 1930 0 1832 2.773 1.716 41.530 0 U 2.233e+03 0.00e+00 - 0 1929 1935 1930 0 1833 2.775 1.834 41.552 0 U 1.707e+03 0.00e+00 - 0 1929 1364 1930 0 1834 2.774 4.302 41.497 0 U 1.488e+03 0.00e+00 - 0 1929 1331 1930 0 1835 1.504 8.111 33.022 0 U 6.207e+02 0.00e+00 - 0 1361 449 447 0 1836 0.907 3.710 27.167 0 U 5.586e+02 0.00e+00 - 0 1947 1276 1942 0 1837 0.898 3.030 26.979 0 U 5.491e+02 0.00e+00 - 0 1947 1941 1942 0 1838 0.900 8.991 26.981 0 U 6.168e+02 0.00e+00 - 0 1947 444 1942 0 1839 1.501 8.999 27.147 0 U 5.127e+02 0.00e+00 - 0 1948 444 1942 0 1840 1.513 1.988 27.088 0 U 7.387e+02 0.00e+00 - 0 1948 1397 1942 0 1841 1.516 0.747 27.018 0 U 5.906e+02 0.00e+00 - 0 1948 1513 1942 0 1842 1.517 0.902 27.059 0 U 6.336e+02 0.00e+00 - 0 1948 1947 1942 0 1843 1.453 0.919 30.281 0 U 7.039e+02 0.00e+00 - 0 1945 1947 1943 0 1844 1.461 3.037 30.291 0 U 9.048e+02 0.00e+00 - 0 1945 1941 1943 0 1845 1.458 3.126 30.281 0 U 7.373e+02 0.00e+00 - 0 1945 1939 1943 0 1846 1.444 4.440 30.286 0 U 6.495e+02 0.00e+00 - 0 1945 1273 1943 0 1847 1.737 3.035 30.281 0 U 1.823e+03 0.00e+00 - 0 0 0 0 0 1848 1.734 3.949 30.260 0 U 8.243e+02 0.00e+00 - 0 1903 1343 1899 0 1849 1.601 3.938 30.321 0 U 5.708e+02 0.00e+00 - 0 1904 1343 1899 0 1850 3.036 0.903 42.234 0 U 1.074e+03 0.00e+00 - 0 1941 1947 1940 0 1851 3.034 1.510 42.127 0 U 2.569e+03 0.00e+00 - 0 0 0 0 0 1852 1.705 4.443 30.273 0 U 9.785e+02 0.00e+00 - 0 1946 1273 1943 0 1853 3.031 4.447 42.157 0 U 1.224e+03 0.00e+00 - 0 1941 1273 1940 0 1854 3.041 5.547 42.216 0 U 9.984e+02 0.00e+00 - 0 1941 1973 1940 0 1855 3.033 6.845 42.216 0 U 7.134e+02 0.00e+00 - 0 1941 420 1940 0 1856 3.030 7.426 42.127 0 U 6.355e+02 0.00e+00 - 0 1941 411 1940 0 1857 3.115 0.744 42.245 0 U 6.392e+02 0.00e+00 - 0 1939 1513 1940 0 1858 3.129 0.912 42.147 0 U 1.415e+03 0.00e+00 - 0 1939 1947 1940 0 1859 3.123 1.510 42.176 0 U 2.117e+03 0.00e+00 - 0 0 0 0 0 1860 3.128 4.453 42.157 0 U 1.660e+03 0.00e+00 - 0 1939 1273 1940 0 1861 3.129 5.546 42.235 0 U 1.031e+03 0.00e+00 - 0 1939 1973 1940 0 1862 3.119 6.846 42.150 0 U 7.142e+02 0.00e+00 - 0 1939 420 1940 0 1863 3.120 7.436 42.118 0 U 6.138e+02 0.00e+00 - 0 1939 411 1940 0 1864 4.378 8.221 56.181 0 U 2.183e+03 0.00e+00 - 0 1353 54 270 0 1865 4.381 8.456 56.237 0 U 8.593e+02 0.00e+00 - 0 1353 268 270 0 1866 1.757 4.316 32.859 0 U 3.582e+03 0.00e+00 - 0 1447 1298 681 0 1867 3.271 7.029 37.524 0 U 5.465e+02 0.00e+00 - 0 1508 1787 1017 0 1868 3.279 7.407 37.534 0 U 5.320e+02 0.00e+00 - 0 1508 1810 1017 0 1869 3.176 7.405 37.676 0 U 6.894e+02 0.00e+00 - 0 1433 1810 1017 0 1870 1.932 2.281 29.956 0 U 1.777e+03 0.00e+00 - 0 1354 1618 266 0 1871 1.935 8.669 29.914 0 U 6.661e+02 0.00e+00 - 0 1354 263 266 0 1872 1.935 4.265 29.921 0 U 1.075e+03 0.00e+00 - 0 0 0 0 0 1873 4.333 8.218 61.544 0 U 5.946e+02 0.00e+00 - 0 1260 54 56 0 1874 1.423 4.337 19.078 0 U 4.313e+03 0.00e+00 - 0 1475 1261 281 0 1875 1.222 8.311 21.466 0 U 4.807e+03 0.00e+00 - 0 0 0 0 0 1876 1.439 8.442 19.085 0 U 1.750e+03 0.00e+00 - 0 0 0 0 0 1877 2.769 8.254 41.066 0 U 5.268e+02 0.00e+00 - 0 1487 317 315 0 1878 3.999 1.868 46.071 0 U 7.948e+02 0.00e+00 - 0 1266 1472 324 0 1879 3.998 2.351 45.985 0 U 7.388e+02 0.00e+00 - 0 1266 1630 324 0 1880 1.871 8.078 32.469 0 U 1.713e+04 0.00e+00 - 0 0 0 0 0 1881 1.392 2.974 24.908 0 U 2.997e+03 0.00e+00 - 0 1877 1880 1858 0 1882 1.392 1.687 24.908 0 U 1.237e+04 0.00e+00 - 0 1877 1894 1858 0 1883 4.182 3.208 58.103 0 U 1.376e+03 0.00e+00 - 0 1346 1492 333 0 1884 4.181 8.292 58.105 0 U 5.654e+03 0.00e+00 - 0 0 0 0 0 1885 4.181 1.625 58.114 0 U 3.682e+03 0.00e+00 - 0 1346 1494 333 0 1886 4.186 2.187 58.115 0 U 8.429e+03 0.00e+00 - 0 1346 1431 333 0 1887 1.621 1.706 27.173 0 U 6.038e+04 0.00e+00 - 0 1494 1493 1491 0 1888 1.617 8.510 27.236 0 U 6.483e+02 0.00e+00 - 0 1494 336 1491 0 1889 1.703 8.508 27.162 0 U 4.705e+02 0.00e+00 - 0 1493 336 1491 0 1890 3.201 1.040 43.188 0 U 7.153e+02 0.00e+00 - 0 1492 1502 1490 0 1891 3.199 0.944 43.164 0 U 5.106e+02 0.00e+00 - 0 0 0 0 0 1892 3.194 2.194 43.174 0 U 6.623e+02 0.00e+00 - 0 0 0 0 0 1893 4.137 0.923 58.822 0 U 5.462e+02 0.00e+00 - 0 1275 1641 441 0 1894 4.139 1.988 58.780 0 U 4.611e+03 0.00e+00 - 0 0 0 0 0 1895 4.134 1.690 58.864 0 U 1.030e+03 0.00e+00 - 0 1345 1498 785 0 1896 2.349 3.990 36.351 0 U 1.068e+03 0.00e+00 - 0 1630 1266 1631 0 1897 2.351 8.242 36.282 0 U 4.882e+02 0.00e+00 - 0 1630 351 1631 0 1898 4.182 1.554 58.287 0 U 3.672e+03 0.00e+00 - 0 0 0 0 0 1899 1.440 8.242 24.978 0 U 6.006e+02 0.00e+00 - 0 1956 341 1951 0 1900 1.539 4.181 24.934 0 U 4.375e+03 0.00e+00 - 0 0 0 0 0 1901 2.953 1.554 41.950 0 U 1.010e+04 0.00e+00 - 0 0 0 0 0 1902 2.952 1.440 41.943 0 U 6.504e+03 0.00e+00 - 0 0 0 0 0 1903 2.952 1.670 41.943 0 U 2.199e+04 0.00e+00 - 0 0 0 0 0 1904 4.223 8.290 58.131 0 U 2.992e+03 0.00e+00 - 0 0 0 0 0 1905 2.193 8.290 28.243 0 U 5.061e+03 0.00e+00 - 0 0 0 0 0 1906 2.407 8.290 33.842 0 U 1.357e+03 0.00e+00 - 0 0 0 0 0 1907 2.518 6.814 33.842 0 U 7.412e+02 0.00e+00 - 0 1632 1804 1633 0 1908 4.432 1.682 58.124 0 U 1.128e+03 0.00e+00 - 0 1268 1498 348 0 1909 1.681 8.223 27.099 0 U 7.731e+02 0.00e+00 - 0 1498 351 1497 0 1910 1.681 3.291 27.174 0 U 8.231e+02 0.00e+00 - 0 1498 1895 1497 0 1911 1.051 2.963 24.066 0 U 1.348e+03 0.00e+00 - 0 1501 1401 1499 0 1912 1.051 3.028 24.066 0 U 2.458e+03 0.00e+00 - 0 1501 1897 1499 0 1913 1.051 3.304 24.066 0 U 1.954e+03 0.00e+00 - 0 0 0 0 0 1914 1.051 3.644 24.066 0 U 1.763e+03 0.00e+00 - 0 1501 1815 1499 0 1915 1.051 8.223 24.066 0 U 1.166e+03 0.00e+00 - 0 1501 351 1499 0 1916 1.029 1.754 25.096 0 U 3.996e+03 0.00e+00 - 0 1502 1903 1500 0 1917 1.030 2.580 25.067 0 U 1.186e+03 0.00e+00 - 0 1502 1366 1500 0 1918 1.030 2.957 25.067 0 U 3.343e+03 0.00e+00 - 0 1502 1401 1500 0 1919 1.030 3.033 25.067 0 U 3.409e+03 0.00e+00 - 0 1502 1897 1500 0 1920 1.030 3.292 25.067 0 U 1.930e+03 0.00e+00 - 0 1502 1895 1500 0 1921 3.940 1.002 58.796 0 U 7.506e+02 0.00e+00 - 0 1343 1902 353 0 1922 3.954 8.090 58.914 0 U 1.113e+03 0.00e+00 - 0 1343 356 353 0 1923 3.942 8.293 58.855 0 U 1.148e+03 0.00e+00 - 0 1343 771 353 0 1924 2.478 7.565 33.701 0 U 1.734e+03 0.00e+00 - 0 0 0 0 0 1925 4.122 7.060 58.776 0 U 8.160e+02 0.00e+00 - 0 1342 1774 358 0 1926 4.130 7.332 58.672 0 U 5.485e+02 0.00e+00 - 0 1275 1820 441 0 1927 2.261 4.215 28.363 0 U 2.678e+03 0.00e+00 - 0 1432 1344 907 0 1928 2.470 6.989 33.909 0 U 1.279e+03 0.00e+00 - 0 1638 1796 1636 0 1929 2.520 6.989 33.909 0 U 3.063e+02 0.00e+00 - 0 1637 1796 1636 0 1930 3.522 1.287 61.077 0 U 9.583e+02 0.00e+00 - 0 1340 1389 367 0 1931 1.538 1.539 32.696 0 U 3.366e+03 0.00e+00 - 0 1390 1390 368 0 1932 2.884 4.335 37.499 0 U 3.296e+03 0.00e+00 - 0 1357 1269 373 0 1933 4.277 1.883 57.765 0 U 1.010e+03 0.00e+00 - 0 1338 1666 922 0 1934 1.293 3.503 42.964 0 U 5.765e+02 0.00e+00 - 0 1389 1340 921 0 1935 1.282 6.967 43.044 0 U 5.852e+02 0.00e+00 - 0 1389 1826 921 0 1936 1.279 8.287 42.994 0 U 5.652e+02 0.00e+00 - 0 1389 385 921 0 1937 1.992 0.685 43.053 0 U 6.267e+02 0.00e+00 - 0 1394 1538 921 0 1938 1.982 0.956 43.067 0 U 4.788e+02 0.00e+00 - 0 1394 1732 921 0 1939 1.990 8.857 43.039 0 U 5.852e+02 0.00e+00 - 0 1394 762 921 0 1940 0.238 1.713 25.611 0 U 1.275e+03 0.00e+00 - 0 1729 1546 1730 0 1941 0.965 2.311 23.680 0 U 1.289e+03 0.00e+00 - 0 1732 1412 1731 0 1942 0.967 2.870 23.593 0 U 9.178e+02 0.00e+00 - 0 1732 1388 1731 0 1943 0.967 6.617 23.628 0 U 1.096e+03 0.00e+00 - 0 1732 1823 1731 0 1944 3.509 0.754 61.161 0 U 7.749e+02 0.00e+00 - 0 1270 1513 387 0 1945 1.709 7.671 31.643 0 U 5.265e+02 0.00e+00 - 0 1358 390 388 0 1946 2.959 7.759 37.838 0 U 1.294e+03 0.00e+00 - 0 1469 1785 393 0 1947 3.270 0.958 39.275 0 U 5.285e+02 0.00e+00 - 0 1395 1732 396 0 1948 3.276 6.965 39.376 0 U 4.974e+02 0.00e+00 - 0 1395 1826 396 0 1949 3.269 8.199 39.341 0 U 7.985e+02 0.00e+00 - 0 1395 429 396 0 1950 -0.190 0.834 22.355 0 U 2.516e+03 0.00e+00 - 0 1514 1536 1511 0 1951 -0.190 2.412 22.355 0 U 9.362e+02 0.00e+00 - 0 1514 1409 1511 0 1952 -0.190 3.699 22.355 0 U 9.884e+02 0.00e+00 - 0 1514 1276 1511 0 1953 -0.190 3.784 22.355 0 U 1.023e+03 0.00e+00 - 0 1514 1329 1511 0 1954 -0.190 5.536 22.355 0 U 8.720e+02 0.00e+00 - 0 1514 1973 1511 0 1955 -0.190 4.447 22.355 0 U 7.124e+02 0.00e+00 - 0 0 0 0 0 1956 -0.190 7.426 22.355 0 U 8.601e+02 0.00e+00 - 0 1514 411 1511 0 1957 -0.190 8.551 22.355 0 U 8.516e+02 0.00e+00 - 0 1514 464 1511 0 1958 0.744 1.610 22.564 0 U 2.781e+03 0.00e+00 - 0 1513 1936 1512 0 1959 0.744 2.669 22.564 0 U 1.616e+03 0.00e+00 - 0 1513 1931 1512 0 1960 0.743 3.029 22.541 0 U 1.387e+03 0.00e+00 - 0 1513 1941 1512 0 1961 0.746 3.122 22.520 0 U 1.062e+03 0.00e+00 - 0 1513 1939 1512 0 1962 0.744 4.147 22.564 0 U 1.011e+03 0.00e+00 - 0 1513 1277 1512 0 1963 0.744 8.077 22.564 0 U 9.690e+02 0.00e+00 - 0 1513 449 1512 0 1964 4.447 3.041 57.467 0 U 1.977e+03 0.00e+00 - 0 1273 1941 403 0 1965 2.864 4.449 40.069 0 U 1.203e+03 0.00e+00 - 0 1422 1273 404 0 1966 2.674 4.448 40.069 0 U 2.143e+03 0.00e+00 - 0 1359 1273 404 0 1967 4.442 0.930 71.521 0 U 9.271e+02 0.00e+00 - 0 1515 1641 1021 0 1968 1.500 3.129 21.324 0 U 7.699e+02 0.00e+00 - 0 1639 1939 1640 0 1969 1.199 1.923 25.457 0 U 5.867e+02 0.00e+00 - 0 1521 1404 1517 0 1970 0.903 4.408 17.381 0 U 8.803e+02 0.00e+00 - 0 0 0 0 0 1971 0.902 7.437 17.362 0 U 1.100e+03 0.00e+00 - 0 0 0 0 0 1972 0.902 6.769 17.362 0 U 1.120e+03 0.00e+00 - 0 1518 1799 1516 0 1973 0.902 7.277 17.362 0 U 8.292e+02 0.00e+00 - 0 1518 1784 1516 0 1974 0.902 4.177 17.362 0 U 8.492e+02 0.00e+00 - 0 1518 1312 1516 0 1975 0.902 1.495 17.362 0 U 1.383e+03 0.00e+00 - 0 1518 1639 1516 0 1976 4.012 1.390 56.220 0 U 6.986e+02 0.00e+00 - 0 0 0 0 0 1977 1.844 2.479 29.674 0 U 7.792e+02 0.00e+00 - 0 0 0 0 0 1978 1.843 4.442 29.742 0 U 7.638e+02 0.00e+00 - 0 1645 1515 1523 0 1979 0.929 5.546 25.456 0 U 9.267e+02 0.00e+00 - 0 1641 1973 1644 0 1980 0.933 6.742 25.362 0 U 8.840e+02 0.00e+00 - 0 1641 1790 1644 0 1981 0.929 7.418 25.356 0 U 1.657e+03 0.00e+00 - 0 1641 411 1644 0 1982 0.929 8.200 25.456 0 U 8.536e+02 0.00e+00 - 0 0 0 0 0 1983 0.932 8.294 25.380 0 U 1.144e+03 0.00e+00 - 0 1641 565 1644 0 1984 0.929 8.998 25.456 0 U 9.633e+02 0.00e+00 - 0 1641 444 1644 0 1985 1.022 2.421 23.495 0 U 1.974e+03 0.00e+00 - 0 1642 1409 1643 0 1986 1.022 2.472 23.495 0 U 1.488e+03 0.00e+00 - 0 0 0 0 0 1987 1.022 8.360 23.553 0 U 1.328e+03 0.00e+00 - 0 1642 946 1643 0 1988 1.022 8.206 23.499 0 U 5.642e+02 0.00e+00 - 0 0 0 0 0 1989 1.023 8.172 23.499 0 U 6.171e+02 0.00e+00 - 0 1642 1809 1643 0 1990 1.022 3.216 23.553 0 U 1.347e+03 0.00e+00 - 0 1642 1406 1643 0 1991 1.022 2.869 23.553 0 U 1.146e+03 0.00e+00 - 0 1642 1272 1643 0 1992 4.451 8.882 64.900 0 U 1.904e+03 0.00e+00 - 0 1646 425 830 0 1993 4.172 1.516 60.260 0 U 1.467e+03 0.00e+00 - 0 0 0 0 0 1994 4.173 8.856 60.324 0 U 6.175e+02 0.00e+00 - 0 1333 434 992 0 1995 3.134 4.391 29.910 0 U 6.816e+02 0.00e+00 - 0 1386 1647 1022 0 1996 3.236 4.407 29.741 0 U 6.759e+02 0.00e+00 - 0 1396 1647 1022 0 1997 2.290 1.972 36.807 0 U 5.762e+03 0.00e+00 - 0 1527 1385 1525 0 1998 2.290 2.424 36.807 0 U 7.208e+04 0.00e+00 - 0 1527 1526 1525 0 1999 2.425 7.915 36.793 0 U 7.099e+02 0.00e+00 - 0 1526 439 1525 0 2000 4.139 8.991 58.797 0 U 8.092e+02 0.00e+00 - 0 1275 444 441 0 2001 2.010 1.011 29.752 0 U 7.787e+02 0.00e+00 - 0 1384 1642 442 0 2002 1.995 7.754 29.886 0 U 8.067e+02 0.00e+00 - 0 1384 1788 442 0 2003 2.015 8.990 29.915 0 U 6.303e+02 0.00e+00 - 0 1384 444 442 0 2004 2.484 1.847 29.869 0 U 1.294e+03 0.00e+00 - 0 1419 1420 442 0 2005 2.482 1.510 29.757 0 U 7.134e+02 0.00e+00 - 0 1419 1360 442 0 2006 2.493 1.014 35.097 0 U 5.523e+02 0.00e+00 - 0 1649 1642 1648 0 2007 3.703 2.778 60.526 0 U 8.962e+02 0.00e+00 - 0 1276 1363 446 0 2008 3.709 7.337 60.518 0 U 6.110e+02 0.00e+00 - 0 1276 1820 446 0 2009 3.702 8.571 60.586 0 U 5.559e+02 0.00e+00 - 0 1276 464 446 0 2010 1.507 0.745 33.009 0 U 5.899e+02 0.00e+00 - 0 1361 1513 447 0 2011 1.504 0.902 33.008 0 U 8.928e+02 0.00e+00 - 0 1361 1947 447 0 2012 1.985 0.906 33.027 0 U 5.311e+02 0.00e+00 - 0 1397 1947 447 0 2013 4.297 2.663 56.080 0 U 1.623e+03 0.00e+00 - 0 1331 1931 451 0 2014 1.912 8.118 29.228 0 U 9.406e+02 0.00e+00 - 0 1362 449 457 0 2015 1.907 1.336 35.851 0 U 9.462e+02 0.00e+00 - 0 1530 1742 1529 0 2016 1.905 1.413 35.849 0 U 5.518e+02 0.00e+00 - 0 1530 1737 1529 0 2017 1.900 1.577 35.921 0 U 1.099e+03 0.00e+00 - 0 0 0 0 0 2018 2.230 1.589 35.796 0 U 1.218e+03 0.00e+00 - 0 0 0 0 0 2019 2.231 2.785 35.856 0 U 1.851e+03 0.00e+00 - 0 1531 1740 1529 0 2020 4.138 1.412 64.096 0 U 7.278e+02 0.00e+00 - 0 1277 1737 461 0 2021 2.931 8.567 39.558 0 U 5.170e+02 0.00e+00 - 0 1398 464 462 0 2022 3.771 -0.195 61.981 0 U 6.514e+02 0.00e+00 - 0 1329 1514 466 0 2023 3.773 1.970 62.009 0 U 1.730e+03 0.00e+00 - 0 1329 1399 466 0 2024 3.777 2.051 62.009 0 U 1.041e+03 0.00e+00 - 0 1329 1539 466 0 2025 3.956 7.659 66.719 0 U 7.671e+02 0.00e+00 - 0 1278 488 1024 0 2026 1.183 4.222 21.339 0 U 2.484e+04 0.00e+00 - 0 1532 1464 1533 0 2027 1.183 2.470 21.339 0 U 4.642e+03 0.00e+00 - 0 1532 1653 1533 0 2028 3.994 0.917 59.595 0 U 5.834e+02 0.00e+00 - 0 1279 1661 475 0 2029 3.994 2.480 59.653 0 U 7.184e+02 0.00e+00 - 0 1279 1653 475 0 2030 1.876 1.096 32.698 0 U 1.541e+03 0.00e+00 - 0 1434 1556 476 0 2031 1.876 0.914 32.698 0 U 1.217e+03 0.00e+00 - 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0 1594 1800 1592 0 2171 1.049 2.733 21.511 0 U 1.473e+03 0.00e+00 - 0 1594 1455 1592 0 2172 2.186 1.984 36.116 0 U 9.403e+03 0.00e+00 - 0 1597 1457 1596 0 2173 2.186 2.060 36.116 0 U 1.912e+04 0.00e+00 - 0 1597 1595 1596 0 2174 2.233 1.983 36.116 0 U 1.413e+04 0.00e+00 - 0 1598 1457 1596 0 2175 4.103 8.140 58.297 0 U 8.838e+03 0.00e+00 - 0 0 0 0 0 2176 1.882 4.527 32.493 0 U 1.206e+03 0.00e+00 - 0 1456 1304 626 0 2177 1.868 4.172 32.518 0 U 2.275e+04 0.00e+00 - 0 0 0 0 0 2178 1.878 2.980 32.493 0 U 3.443e+03 0.00e+00 - 0 1472 1880 329 0 2179 1.867 2.738 32.495 0 U 1.669e+03 0.00e+00 - 0 0 0 0 0 2180 1.685 4.178 29.057 0 U 7.482e+03 0.00e+00 - 0 1894 1347 1859 0 2181 1.682 4.113 29.127 0 U 5.546e+03 0.00e+00 - 0 0 0 0 0 2182 1.689 8.143 29.186 0 U 1.204e+03 0.00e+00 - 0 0 0 0 0 2183 4.536 8.014 55.647 0 U 1.185e+03 0.00e+00 - 0 1304 643 630 0 2184 2.731 1.454 40.969 0 U 1.867e+03 0.00e+00 - 0 1455 1452 631 0 2185 2.728 1.690 40.970 0 U 1.100e+03 0.00e+00 - 0 1455 1693 631 0 2186 2.727 1.868 40.954 0 U 2.090e+03 0.00e+00 - 0 0 0 0 0 2187 2.731 4.113 40.934 0 U 1.412e+03 0.00e+00 - 0 1455 1289 631 0 2188 1.887 0.962 32.454 0 U 1.685e+03 0.00e+00 - 0 1454 1593 636 0 2189 1.465 2.727 18.584 0 U 1.992e+03 0.00e+00 - 0 1452 1455 646 0 2190 4.210 8.110 57.048 0 U 1.924e+03 0.00e+00 - 0 1302 653 650 0 2191 1.442 4.209 25.002 0 U 1.539e+03 0.00e+00 - 0 1712 1302 1601 0 2192 1.517 2.986 24.931 0 U 3.909e+03 0.00e+00 - 0 0 0 0 0 2193 2.129 8.280 29.127 0 U 2.017e+03 0.00e+00 - 0 0 0 0 0 2194 2.390 6.884 33.701 0 U 6.600e+02 0.00e+00 - 0 0 0 0 0 2195 1.618 4.268 26.895 0 U 7.722e+02 0.00e+00 - 0 0 0 0 0 2196 4.339 8.381 55.926 0 U 9.145e+02 0.00e+00 - 0 1293 688 685 0 2197 2.020 2.123 29.315 0 U 1.700e+05 0.00e+00 - 0 0 0 0 0 2198 4.295 8.076 61.794 0 U 9.324e+02 0.00e+00 - 0 1295 698 700 0 2199 4.194 8.074 69.644 0 U 4.867e+02 0.00e+00 - 0 1444 698 701 0 2200 0.876 2.065 19.892 0 U 7.338e+03 0.00e+00 - 0 1866 1864 1865 0 2201 0.899 2.060 21.438 0 U 8.905e+03 0.00e+00 - 0 1862 1864 1863 0 2202 1.989 8.199 32.696 0 U 5.915e+02 0.00e+00 - 0 1860 370 368 0 2203 0.983 1.531 27.113 0 U 7.293e+02 0.00e+00 - 0 1902 1390 1898 0 2204 1.616 1.039 30.295 0 U 7.351e+02 0.00e+00 - 0 0 0 0 0 2205 1.755 1.037 30.415 0 U 1.475e+03 0.00e+00 - 0 0 0 0 0 2206 1.747 1.617 30.295 0 U 8.113e+03 0.00e+00 - 0 1903 1904 1899 0 2207 1.754 4.325 30.267 0 U 8.259e+02 0.00e+00 - 0 1903 1327 1899 0 2208 3.031 0.958 42.627 0 U 9.671e+02 0.00e+00 - 0 0 0 0 0 2209 3.033 1.835 42.641 0 U 1.334e+03 0.00e+00 - 0 0 0 0 0 2210 1.963 4.307 31.596 0 U 5.037e+02 0.00e+00 - 0 1399 1331 788 0 2211 1.807 3.492 29.489 0 U 5.512e+02 0.00e+00 - 0 1915 1270 1913 0 2212 1.628 0.858 29.520 0 U 9.177e+02 0.00e+00 - 0 1916 1536 1913 0 2213 1.628 1.072 29.520 0 U 1.313e+03 0.00e+00 - 0 1916 1918 1913 0 2214 1.621 3.499 29.547 0 U 6.436e+02 0.00e+00 - 0 1916 1270 1913 0 2215 1.610 3.774 29.520 0 U 6.996e+02 0.00e+00 - 0 0 0 0 0 2216 1.718 3.773 29.565 0 U 5.953e+02 0.00e+00 - 0 1935 1329 1933 0 2217 2.735 1.716 41.561 0 U 1.721e+03 0.00e+00 - 0 1909 1358 1908 0 2218 2.876 1.073 41.598 0 U 5.329e+02 0.00e+00 - 0 1907 1918 1908 0 2219 2.876 1.542 41.598 0 U 7.360e+02 0.00e+00 - 0 1907 1390 1908 0 2220 1.747 1.529 30.295 0 U 2.385e+03 0.00e+00 - 0 1903 1390 1899 0 2221 2.665 2.001 41.552 0 U 1.351e+03 0.00e+00 - 0 0 0 0 0 2222 2.775 1.969 41.552 0 U 1.829e+03 0.00e+00 - 0 0 0 0 0 2223 3.041 0.748 42.137 0 U 6.464e+02 0.00e+00 - 0 1941 1513 1940 0 2224 3.037 1.456 42.166 0 U 1.631e+03 0.00e+00 - 0 1941 1945 1940 0 2225 3.130 1.456 42.137 0 U 1.184e+03 0.00e+00 - 0 1939 1945 1940 0 2226 3.122 1.716 42.198 0 U 7.822e+02 0.00e+00 - 0 1939 1946 1940 0 2227 4.382 8.351 56.242 0 U 7.242e+02 0.00e+00 - 0 0 0 0 0 2228 5.035 0.403 52.063 0 U 1.764e+03 0.00e+00 - 0 1281 1659 500 0 2229 5.035 1.039 52.063 0 U 2.960e+03 0.00e+00 - 0 0 0 0 0 2230 5.032 2.593 51.996 0 U 3.237e+03 0.00e+00 - 0 1281 1366 500 0 2231 5.032 2.958 51.996 0 U 6.274e+03 0.00e+00 - 0 1281 1401 500 0 2232 5.031 7.678 52.085 0 U 2.034e+03 0.00e+00 - 0 1281 503 500 0 2233 4.939 2.773 53.296 0 U 3.889e+03 0.00e+00 - 0 1336 1387 408 0 2234 4.941 3.085 53.301 0 U 4.858e+03 0.00e+00 - 0 1336 1421 408 0 2235 4.936 7.467 53.303 0 U 4.656e+03 0.00e+00 - 0 1336 406 408 0 2236 4.238 1.571 54.580 0 U 1.063e+04 0.00e+00 - 0 1324 1462 516 0 2237 4.238 2.154 54.580 0 U 5.697e+03 0.00e+00 - 0 1324 1436 516 0 2238 4.245 2.330 54.580 0 U 1.393e+03 0.00e+00 - 0 1324 1555 516 0 2239 4.241 7.731 54.589 0 U 1.924e+03 0.00e+00 - 0 1324 527 516 0 2240 4.241 8.018 54.655 0 U 9.612e+02 0.00e+00 - 0 1324 532 516 0 2241 4.238 8.092 54.580 0 U 4.549e+03 0.00e+00 - 0 1324 514 516 0 2242 4.241 8.146 54.630 0 U 1.246e+03 0.00e+00 - 0 1324 519 516 0 2243 4.238 1.463 53.367 0 U 1.964e+04 0.00e+00 - 0 1290 1452 645 0 2244 4.239 2.038 53.324 0 U 2.169e+03 0.00e+00 - 0 0 0 0 0 2245 4.238 2.118 53.401 0 U 1.213e+03 0.00e+00 - 0 0 0 0 0 2246 4.238 2.413 53.398 0 U 8.951e+02 0.00e+00 - 0 0 0 0 0 2247 4.239 8.025 53.411 0 U 4.999e+03 0.00e+00 - 0 1290 643 645 0 2248 4.238 8.066 53.367 0 U 1.947e+03 0.00e+00 - 0 1290 648 645 0 2249 4.398 1.438 52.793 0 U 1.175e+04 0.00e+00 - 0 1264 1477 304 0 2250 4.398 8.119 52.793 0 U 2.585e+03 0.00e+00 - 0 1264 307 304 0 2251 4.402 8.433 52.808 0 U 7.815e+02 0.00e+00 - 0 1264 302 304 0 2252 4.337 1.421 52.641 0 U 2.899e+03 0.00e+00 - 0 1261 1475 280 0 2253 4.337 8.365 52.641 0 U 1.596e+03 0.00e+00 - 0 1261 283 280 0 2254 4.340 8.424 52.708 0 U 5.739e+02 0.00e+00 - 0 1261 278 280 0 2255 3.992 8.507 45.976 0 U 7.918e+02 0.00e+00 - 0 1266 336 324 0 2256 1.706 1.625 27.173 0 U 5.619e+04 0.00e+00 - 0 1493 1494 1491 0 2257 1.697 8.290 27.211 0 U 1.134e+03 0.00e+00 - 0 1493 331 1491 0 2258 4.178 2.480 58.393 0 U 1.844e+03 0.00e+00 - 0 0 0 0 0 2259 1.877 1.437 32.501 0 U 1.503e+04 0.00e+00 - 0 0 0 0 0 2260 1.879 1.544 32.488 0 U 1.782e+04 0.00e+00 - 0 0 0 0 0 2261 2.518 7.474 33.889 0 U 8.115e+02 0.00e+00 - 0 1632 1802 1633 0 2262 2.520 7.533 33.909 0 U 1.071e+03 0.00e+00 - 0 1637 1794 1636 0 2263 1.052 8.705 24.042 0 U 1.232e+03 0.00e+00 - 0 1501 365 1499 0 2264 2.467 7.731 33.903 0 U 9.619e+02 0.00e+00 - 0 0 0 0 0 2265 1.747 0.412 30.294 0 U 5.697e+02 0.00e+00 - 0 1903 1659 1899 0 2266 4.333 7.569 56.063 0 U 7.425e+02 0.00e+00 - 0 1269 1772 372 0 2267 4.519 7.890 56.074 0 U 1.268e+03 0.00e+00 - 0 1339 1768 1018 0 2268 4.531 7.684 56.093 0 U 1.606e+03 0.00e+00 - 0 1339 390 1018 0 2269 4.274 8.811 57.781 0 U 6.482e+02 0.00e+00 - 0 0 0 0 0 2270 0.236 3.277 25.617 0 U 7.521e+02 0.00e+00 - 0 0 0 0 0 2271 4.401 8.355 56.136 0 U 6.676e+02 0.00e+00 - 0 1271 395 392 0 2272 4.451 7.772 57.431 0 U 1.848e+03 0.00e+00 - 0 0 0 0 0 2273 2.864 7.463 40.069 0 U 6.136e+02 0.00e+00 - 0 1422 406 404 0 2274 4.939 7.425 53.295 0 U 3.026e+03 0.00e+00 - 0 1336 411 408 0 2275 1.199 0.904 25.457 0 U 2.069e+03 0.00e+00 - 0 1521 1518 1517 0 2276 0.225 0.978 12.752 0 U 4.302e+03 0.00e+00 - 0 1520 1676 1519 0 2277 0.223 2.447 12.728 0 U 1.376e+03 0.00e+00 - 0 1520 1800 1519 0 2278 1.516 1.994 42.300 0 U 7.234e+02 0.00e+00 - 0 1360 1384 423 0 2279 1.859 2.001 42.297 0 U 1.097e+03 0.00e+00 - 0 1420 1384 423 0 2280 1.022 1.930 23.495 0 U 3.172e+03 0.00e+00 - 0 0 0 0 0 2281 1.022 2.005 23.495 0 U 1.825e+03 0.00e+00 - 0 1642 1384 1643 0 2282 2.427 2.294 36.807 0 U 6.456e+04 0.00e+00 - 0 1526 1527 1525 0 2283 2.738 8.046 37.670 0 U 1.064e+03 0.00e+00 - 0 1465 454 452 0 2284 2.777 8.046 37.670 0 U 1.449e+03 0.00e+00 - 0 1528 454 452 0 2285 1.909 4.220 35.735 0 U 7.395e+02 0.00e+00 - 0 1530 1464 1529 0 2286 3.990 1.343 59.575 0 U 1.123e+03 0.00e+00 - 0 0 0 0 0 2287 3.993 2.306 59.599 0 U 1.448e+03 0.00e+00 - 0 1279 1652 475 0 2288 0.860 0.630 17.283 0 U 5.167e+03 0.00e+00 - 0 1536 1655 1534 0 2289 5.032 8.650 51.996 0 U 8.215e+02 0.00e+00 - 0 1281 498 500 0 2290 4.216 8.289 62.674 0 U 6.678e+02 0.00e+00 - 0 1543 509 925 0 2291 1.569 3.928 18.838 0 U 9.668e+02 0.00e+00 - 0 1462 1323 517 0 2292 1.569 4.060 18.838 0 U 1.199e+03 0.00e+00 - 0 1462 1463 517 0 2293 0.632 1.990 24.153 0 U 1.269e+03 0.00e+00 - 0 1655 1394 1656 0 2294 0.632 2.046 24.153 0 U 1.275e+03 0.00e+00 - 0 1655 1539 1656 0 2295 4.262 2.077 59.053 0 U 1.555e+03 0.00e+00 - 0 1321 1414 529 0 2296 2.421 -0.190 35.153 0 U 5.559e+02 0.00e+00 - 0 1409 1514 552 0 2297 2.423 7.332 35.331 0 U 5.822e+02 0.00e+00 - 0 0 0 0 0 2298 2.272 4.203 34.907 0 U 5.552e+02 0.00e+00 - 0 1562 1318 1561 0 2299 2.401 4.197 34.899 0 U 6.234e+02 0.00e+00 - 0 1563 1318 1561 0 2300 2.030 1.748 30.343 0 U 1.526e+03 0.00e+00 - 0 1437 1569 903 0 2301 1.873 2.177 26.875 0 U 8.772e+02 0.00e+00 - 0 1670 1567 1669 0 2302 0.914 2.169 22.799 0 U 1.947e+03 0.00e+00 - 0 0 0 0 0 2303 0.914 3.993 22.799 0 U 1.437e+03 0.00e+00 - 0 1574 1285 1667 0 2304 1.394 8.205 41.719 0 U 5.781e+02 0.00e+00 - 0 1373 579 1008 0 2305 3.359 7.909 29.116 0 U 7.634e+02 0.00e+00 - 0 1576 584 582 0 2306 1.949 8.276 32.384 0 U 1.057e+03 0.00e+00 - 0 1439 522 592 0 2307 3.951 2.106 64.296 0 U 1.067e+03 0.00e+00 - 0 1287 1441 615 0 2308 1.047 2.326 21.578 0 U 2.600e+03 0.00e+00 - 0 1594 1588 1592 0 2309 1.682 8.061 29.041 0 U 1.469e+03 0.00e+00 - 0 1894 326 1859 0 2310 1.678 8.092 29.037 0 U 1.596e+03 0.00e+00 - 0 1700 633 1695 0 2311 4.342 1.498 56.607 0 U 7.907e+02 0.00e+00 - 0 1300 1723 665 0 2312 4.342 8.273 56.607 0 U 1.481e+03 0.00e+00 - 0 1300 663 665 0 2313 2.071 8.282 29.057 0 U 1.397e+03 0.00e+00 - 0 1450 732 656 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aliphatic 3 . 9615.3846 Hz . . . 4.77 . . 30313 2 2 . . H 1 H . aliased 9615.3846 Hz . . . 4.77 . . 30313 2 3 . . C 13 C-aliphatic 1 aliased 8849.5575 Hz . . . 69.96 . . 30313 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 30313 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 13 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 # INAME 1 H1 # INAME 2 H1 # INAME 3 C13 # SPECTRUM C13NOESY HC H C 1 7.330 0.930 131.379 0 U 2.136e+03 0.00e+00 - 0 0 0 0 0 2 7.333 1.019 131.327 0 U 1.257e+03 0.00e+00 - 0 0 0 0 0 3 7.328 1.100 131.379 0 U 1.913e+03 0.00e+00 - 0 1820 1556 1821 0 4 7.328 2.785 131.379 0 U 1.497e+03 0.00e+00 - 0 1820 1363 1821 0 5 7.331 2.941 131.356 0 U 1.790e+03 0.00e+00 - 0 1820 1398 1821 0 6 7.330 4.143 131.356 0 U 2.356e+03 0.00e+00 - 0 1820 1277 1821 0 7 7.328 7.508 131.472 0 U 7.244e+03 0.00e+00 - 0 1820 1822 1821 0 8 7.506 0.933 131.866 0 U 1.181e+03 0.00e+00 - 0 0 0 0 0 9 7.507 1.099 131.882 0 U 1.501e+03 0.00e+00 - 0 1822 1556 1828 0 10 7.506 2.395 131.959 0 U 9.450e+02 0.00e+00 - 0 0 0 0 0 11 7.504 2.612 131.882 0 U 8.263e+02 0.00e+00 - 0 1822 1410 1828 0 12 7.498 4.217 131.882 0 U 7.638e+02 0.00e+00 - 0 1822 1283 1828 0 13 7.507 4.144 131.906 0 U 6.253e+02 0.00e+00 - 0 1822 1277 1828 0 14 7.505 7.334 131.827 0 U 1.278e+04 0.00e+00 - 0 0 0 0 0 15 7.333 2.391 129.835 0 U 1.369e+03 0.00e+00 - 0 1831 1369 1829 0 16 7.334 2.501 129.854 0 U 7.854e+02 0.00e+00 - 0 1831 1559 1829 0 17 7.328 2.610 129.958 0 U 8.362e+02 0.00e+00 - 0 1831 1410 1829 0 18 7.331 7.505 129.881 0 U 9.699e+03 0.00e+00 - 0 1831 1822 1829 0 19 6.625 -0.188 132.739 0 U 1.365e+03 0.00e+00 - 0 1823 1514 1824 0 20 6.622 0.689 132.701 0 U 8.281e+02 0.00e+00 - 0 1823 1538 1824 0 21 6.622 1.027 132.739 0 U 3.386e+03 0.00e+00 - 0 1823 1377 1824 0 22 6.620 0.939 132.739 0 U 1.426e+03 0.00e+00 - 0 1823 1641 1824 0 23 6.621 1.505 132.739 0 U 2.654e+03 0.00e+00 - 0 1823 1639 1824 0 24 6.622 2.420 132.773 0 U 2.771e+03 0.00e+00 - 0 1823 1409 1824 0 25 6.629 2.869 132.780 0 U 8.060e+02 0.00e+00 - 0 0 0 0 0 26 6.620 3.277 132.739 0 U 1.153e+03 0.00e+00 - 0 1823 1320 1824 0 27 6.618 3.987 132.739 0 U 1.424e+03 0.00e+00 - 0 1823 1284 1824 0 28 6.622 4.508 132.642 0 U 7.584e+02 0.00e+00 - 0 1823 1317 1824 0 29 6.622 6.975 132.787 0 U 5.498e+03 0.00e+00 - 0 1823 1826 1824 0 30 6.621 7.349 132.826 0 U 1.487e+03 0.00e+00 - 0 0 0 0 0 31 6.973 0.689 130.352 0 U 7.430e+02 0.00e+00 - 0 1826 1538 1825 0 32 6.965 0.967 130.371 0 U 1.103e+03 0.00e+00 - 0 1826 1732 1825 0 33 6.965 1.502 130.337 0 U 6.323e+02 0.00e+00 - 0 1826 1639 1825 0 34 6.976 2.883 130.335 0 U 7.321e+02 0.00e+00 - 0 0 0 0 0 35 6.971 3.268 130.385 0 U 1.070e+03 0.00e+00 - 0 0 0 0 0 36 6.971 6.625 130.335 0 U 3.199e+03 0.00e+00 - 0 1826 1823 1825 0 37 6.971 7.359 130.424 0 U 2.371e+03 0.00e+00 - 0 1826 1827 1825 0 38 7.358 3.263 130.635 0 U 5.721e+02 0.00e+00 - 0 0 0 0 0 39 7.364 6.976 130.699 0 U 1.535e+03 0.00e+00 - 0 1827 1826 1830 0 40 7.098 2.296 119.670 0 U 9.283e+02 0.00e+00 - 0 1840 1527 1841 0 41 7.098 3.142 119.670 0 U 2.596e+03 0.00e+00 - 0 1840 1386 1841 0 42 7.098 3.242 119.670 0 U 1.303e+03 0.00e+00 - 0 1840 1396 1841 0 43 7.193 0.231 121.139 0 U 1.131e+03 0.00e+00 - 0 1842 1520 1843 0 44 7.190 0.906 121.205 0 U 8.489e+02 0.00e+00 - 0 1842 1518 1843 0 45 7.192 3.264 121.277 0 U 2.062e+03 0.00e+00 - 0 1842 1438 1843 0 46 7.190 3.350 121.258 0 U 1.325e+03 0.00e+00 - 0 1842 1576 1843 0 47 7.190 4.186 121.211 0 U 1.056e+03 0.00e+00 - 0 1842 1312 1843 0 48 7.188 4.119 121.317 0 U 8.910e+02 0.00e+00 - 0 1842 1314 1843 0 49 7.190 8.192 121.258 0 U 1.777e+03 0.00e+00 - 0 1842 579 1843 0 50 7.194 8.305 121.179 0 U 8.279e+02 0.00e+00 - 0 0 0 0 0 51 8.310 0.227 137.677 0 U 2.070e+03 0.00e+00 - 0 1850 1520 1857 0 52 8.311 0.906 137.657 0 U 3.608e+03 0.00e+00 - 0 1850 1518 1857 0 53 8.311 1.051 137.689 0 U 1.729e+03 0.00e+00 - 0 1850 1522 1857 0 54 8.313 1.200 137.738 0 U 9.055e+02 0.00e+00 - 0 1850 1521 1857 0 55 8.314 4.467 137.587 0 U 5.334e+02 0.00e+00 - 0 0 0 0 0 56 8.311 4.620 137.697 0 U 8.058e+02 0.00e+00 - 0 1850 1274 1857 0 57 8.313 7.271 137.664 0 U 3.080e+03 0.00e+00 - 0 1850 1784 1857 0 58 7.218 2.192 120.030 0 U 8.772e+02 0.00e+00 - 0 1844 1597 1845 0 59 7.221 2.256 119.991 0 U 7.986e+02 0.00e+00 - 0 1844 1598 1845 0 60 7.221 2.094 120.116 0 U 5.735e+02 0.00e+00 - 0 1844 1685 1845 0 61 7.218 2.463 119.978 0 U 7.110e+02 0.00e+00 - 0 1844 1687 1845 0 62 7.217 3.292 120.070 0 U 2.087e+03 0.00e+00 - 0 1844 1440 1845 0 63 7.218 3.371 120.042 0 U 2.464e+03 0.00e+00 - 0 1844 1590 1845 0 64 7.218 3.913 120.002 0 U 5.887e+02 0.00e+00 - 0 1844 1311 1845 0 65 7.217 4.140 120.050 0 U 8.258e+02 0.00e+00 - 0 1844 1307 1845 0 66 7.218 4.507 120.116 0 U 1.135e+03 0.00e+00 - 0 1844 1308 1845 0 67 8.229 2.188 137.211 0 U 6.985e+02 0.00e+00 - 0 1853 1597 1856 0 68 7.408 0.238 125.796 0 U 1.157e+03 0.00e+00 - 0 1810 1729 1811 0 69 7.410 0.969 125.855 0 U 1.980e+03 0.00e+00 - 0 1810 1732 1811 0 70 7.408 1.615 125.777 0 U 2.241e+03 0.00e+00 - 0 1810 1734 1811 0 71 7.408 3.337 125.840 0 U 1.655e+03 0.00e+00 - 0 1810 1814 1811 0 72 7.407 3.194 125.790 0 U 9.396e+02 0.00e+00 - 0 1810 1433 1811 0 73 7.411 3.654 125.888 0 U 8.930e+02 0.00e+00 - 0 1810 1815 1811 0 74 7.408 4.820 125.816 0 U 5.837e+03 0.00e+00 - 0 1810 1341 1811 0 75 7.411 8.307 125.840 0 U 1.448e+03 0.00e+00 - 0 1810 717 1811 0 76 7.403 8.852 125.790 0 U 6.945e+02 0.00e+00 - 0 1810 762 1811 0 77 7.408 10.461 125.840 0 U 9.006e+03 0.00e+00 - 0 1810 1812 1811 0 78 7.507 0.404 120.310 0 U 7.679e+02 0.00e+00 - 0 1839 1659 1838 0 79 7.511 1.051 120.225 0 U 2.219e+03 0.00e+00 - 0 1839 1501 1838 0 80 7.510 3.339 120.231 0 U 1.008e+03 0.00e+00 - 0 1839 1814 1838 0 81 7.513 3.653 120.244 0 U 1.070e+03 0.00e+00 - 0 1839 1815 1838 0 82 7.513 4.434 120.251 0 U 8.077e+02 0.00e+00 - 0 1839 1268 1838 0 83 7.511 7.054 120.257 0 U 1.970e+03 0.00e+00 - 0 1839 1836 1838 0 84 7.280 0.651 124.445 0 U 6.735e+02 0.00e+00 - 0 1834 1367 1835 0 85 7.280 1.054 124.281 0 U 1.136e+03 0.00e+00 - 0 1834 1549 1835 0 86 7.277 1.122 124.292 0 U 1.415e+03 0.00e+00 - 0 1834 1552 1835 0 87 7.281 1.732 124.202 0 U 8.216e+02 0.00e+00 - 0 0 0 0 0 88 7.278 2.071 124.234 0 U 1.563e+03 0.00e+00 - 0 1834 1551 1835 0 89 7.273 4.113 124.234 0 U 1.033e+03 0.00e+00 - 0 1834 1544 1835 0 90 7.276 4.203 124.307 0 U 8.702e+02 0.00e+00 - 0 1834 1543 1835 0 91 7.277 4.338 124.274 0 U 5.966e+02 0.00e+00 - 0 1834 1322 1835 0 92 7.277 7.053 124.255 0 U 6.692e+03 0.00e+00 - 0 1834 1836 1835 0 93 7.277 7.442 124.268 0 U 6.476e+03 0.00e+00 - 0 1834 1832 1835 0 94 7.279 8.105 124.292 0 U 8.539e+02 0.00e+00 - 0 1834 757 1835 0 95 7.443 0.971 114.164 0 U 8.339e+02 0.00e+00 - 0 1832 1732 1833 0 96 7.440 1.117 114.140 0 U 2.403e+03 0.00e+00 - 0 1832 1552 1833 0 97 7.436 1.712 114.357 0 U 6.878e+02 0.00e+00 - 0 0 0 0 0 98 7.440 2.070 114.126 0 U 1.474e+03 0.00e+00 - 0 1832 1551 1833 0 99 7.440 4.350 113.982 0 U 7.531e+02 0.00e+00 - 0 1832 1322 1833 0 100 7.440 7.056 114.160 0 U 1.184e+03 0.00e+00 - 0 1832 1836 1833 0 101 7.440 7.280 114.133 0 U 6.779e+03 0.00e+00 - 0 1832 1834 1833 0 102 7.440 10.462 114.113 0 U 3.017e+03 0.00e+00 - 0 1832 1812 1833 0 103 7.055 0.408 121.471 0 U 9.105e+02 0.00e+00 - 0 1836 1659 1837 0 104 7.049 1.046 121.377 0 U 9.042e+02 0.00e+00 - 0 0 0 0 0 105 7.051 1.730 121.491 0 U 5.207e+02 0.00e+00 - 0 1836 1546 1837 0 106 7.051 4.137 121.418 0 U 6.785e+02 0.00e+00 - 0 1836 1544 1837 0 107 7.049 4.225 121.377 0 U 1.013e+03 0.00e+00 - 0 1836 1543 1837 0 108 7.053 7.278 121.377 0 U 5.176e+03 0.00e+00 - 0 1836 1834 1837 0 109 7.053 7.435 121.431 0 U 1.134e+03 0.00e+00 - 0 1836 1832 1837 0 110 7.052 7.516 121.431 0 U 1.575e+03 0.00e+00 - 0 1836 1839 1837 0 111 7.325 -0.191 131.315 0 U 5.777e+02 0.00e+00 - 0 1820 1514 1821 0 112 7.327 1.932 131.312 0 U 6.290e+02 0.00e+00 - 0 0 0 0 0 113 7.332 6.620 131.417 0 U 6.374e+02 0.00e+00 - 0 1820 1823 1821 0 114 7.330 8.215 131.356 0 U 1.305e+03 0.00e+00 - 0 1820 459 1821 0 115 7.512 1.026 131.826 0 U 8.584e+02 0.00e+00 - 0 0 0 0 0 116 7.510 1.393 131.831 0 U 7.526e+02 0.00e+00 - 0 1822 1565 1828 0 117 7.333 1.021 129.835 0 U 6.175e+02 0.00e+00 - 0 1831 1377 1829 0 118 7.327 1.101 129.879 0 U 6.036e+02 0.00e+00 - 0 1831 1556 1829 0 119 7.324 0.935 129.889 0 U 6.234e+02 0.00e+00 - 0 0 0 0 0 120 7.335 1.399 129.771 0 U 5.130e+02 0.00e+00 - 0 1831 1565 1829 0 121 7.337 3.988 129.933 0 U 6.779e+02 0.00e+00 - 0 1831 1284 1829 0 122 7.322 4.216 129.829 0 U 5.509e+02 0.00e+00 - 0 0 0 0 0 123 6.967 -0.190 130.190 0 U 7.490e+02 0.00e+00 - 0 1826 1514 1825 0 124 7.363 2.873 130.780 0 U 5.347e+02 0.00e+00 - 0 1827 1388 1830 0 125 7.376 0.972 130.799 0 U 5.636e+02 0.00e+00 - 0 1827 1732 1830 0 126 7.097 3.996 119.670 0 U 1.065e+03 0.00e+00 - 0 1840 1332 1841 0 127 7.104 2.423 119.621 0 U 5.587e+02 0.00e+00 - 0 1840 1526 1841 0 128 7.098 2.744 119.637 0 U 5.121e+02 0.00e+00 - 0 1840 1465 1841 0 129 7.987 2.777 138.082 0 U 5.158e+02 0.00e+00 - 0 0 0 0 0 130 7.994 6.593 138.103 0 U 8.846e+02 0.00e+00 - 0 1847 1780 1855 0 131 7.195 1.041 121.173 0 U 7.074e+02 0.00e+00 - 0 1842 1522 1843 0 132 7.188 0.982 121.018 0 U 5.364e+02 0.00e+00 - 0 1842 1676 1843 0 133 7.199 7.891 121.098 0 U 5.097e+02 0.00e+00 - 0 1842 584 1843 0 134 8.310 0.976 137.668 0 U 7.425e+02 0.00e+00 - 0 0 0 0 0 135 8.225 0.959 137.153 0 U 5.080e+02 0.00e+00 - 0 0 0 0 0 136 8.227 2.241 137.242 0 U 6.008e+02 0.00e+00 - 0 1853 1598 1856 0 137 7.407 3.279 125.840 0 U 1.755e+03 0.00e+00 - 0 1810 1508 1811 0 139 7.435 1.060 114.283 0 U 8.775e+02 0.00e+00 - 0 1832 1549 1833 0 140 7.429 1.863 114.195 0 U 5.759e+02 0.00e+00 - 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aromatic 3 . 9615.3846 Hz . . . 4.77 . . 30313 3 2 . . H 1 H . aliased 9615.3846 Hz . . . 4.77 . . 30313 3 3 . . C 13 C-aromatic 1 aliased 8849.5575 Hz . . . 69.96 . . 30313 3 stop_ save_