data_30684 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30684 _Entry.Title ; NMR structure of the HACS1 SH3 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-15 _Entry.Accession_date 2019-11-15 _Entry.Last_release_date 2019-11-19 _Entry.Original_release_date 2019-11-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30684 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 L. Donaldson L. W. . . 30684 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'SIGNALING PROTEIN' . 30684 'adaptor protein SH3 domain protein-protein interaction' . 30684 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30684 spectral_peak_list 1 30684 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 266 30684 '15N chemical shifts' 62 30684 '1H chemical shifts' 429 30684 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-10-10 2019-11-10 update BMRB 'update entry citation' 30684 1 . . 2019-11-20 2019-11-10 original author 'original release' 30684 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6UY2 . 30684 PDB 6UZJ . 30684 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30684 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33188360 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The HACS1 signaling adaptor protein recognizes a unique motif in the Paired Immunoglobulin Receptor B (PIRB) cytoplasmic domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 3 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 672 _Citation.Page_last 672 _Citation.Year 2020 _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 Jamie Kwan J. J. . . 30684 1 2 Sladjana Slavkovic S. . . . 30684 1 3 Michael Piazza M. . . . 30684 1 4 Dingyan Wang D. . . . 30684 1 5 Thorsten Dieckmann T. . . . 30684 1 6 Philip Johnson P. E. . . 30684 1 7 Xiao-Yan Wen X. Y. . . 30684 1 8 Logan Donaldson L. W. . . 30684 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30684 _Assembly.ID 1 _Assembly.Name 'SAM domain-containing protein SAMSN-1' _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 . . . . . . 30684 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30684 _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 ; GSDITSLYKKAGSSFRLDDD GPYSGPFCGRARVHTDFTPS PYDTDSLKIKKGDIIDIICK TPMGMWTGMLNNKVGNFKFI YVDVISE ; _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 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9656.987 _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 'Hematopoietic adaptor containing SH3 and SAM domains 1' na 30684 1 Nash1 na 30684 1 'SAM domain' na 30684 1 'SH3 domain and nuclear localization signals protein 1' na 30684 1 'SH3-SAM adaptor protein' na 30684 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 . 30684 1 2 . SER . 30684 1 3 . ASP . 30684 1 4 . ILE . 30684 1 5 . THR . 30684 1 6 . SER . 30684 1 7 . LEU . 30684 1 8 . TYR . 30684 1 9 . LYS . 30684 1 10 . LYS . 30684 1 11 . ALA . 30684 1 12 . GLY . 30684 1 13 . SER . 30684 1 14 . SER . 30684 1 15 . PHE . 30684 1 16 . ARG . 30684 1 17 . LEU . 30684 1 18 . ASP . 30684 1 19 . ASP . 30684 1 20 . ASP . 30684 1 21 . GLY . 30684 1 22 . PRO . 30684 1 23 . TYR . 30684 1 24 . SER . 30684 1 25 . GLY . 30684 1 26 . PRO . 30684 1 27 . PHE . 30684 1 28 . CYS . 30684 1 29 . GLY . 30684 1 30 . ARG . 30684 1 31 . ALA . 30684 1 32 . ARG . 30684 1 33 . VAL . 30684 1 34 . HIS . 30684 1 35 . THR . 30684 1 36 . ASP . 30684 1 37 . PHE . 30684 1 38 . THR . 30684 1 39 . PRO . 30684 1 40 . SER . 30684 1 41 . PRO . 30684 1 42 . TYR . 30684 1 43 . ASP . 30684 1 44 . THR . 30684 1 45 . ASP . 30684 1 46 . SER . 30684 1 47 . LEU . 30684 1 48 . LYS . 30684 1 49 . ILE . 30684 1 50 . LYS . 30684 1 51 . LYS . 30684 1 52 . GLY . 30684 1 53 . ASP . 30684 1 54 . ILE . 30684 1 55 . ILE . 30684 1 56 . ASP . 30684 1 57 . ILE . 30684 1 58 . ILE . 30684 1 59 . CYS . 30684 1 60 . LYS . 30684 1 61 . THR . 30684 1 62 . PRO . 30684 1 63 . MET . 30684 1 64 . GLY . 30684 1 65 . MET . 30684 1 66 . TRP . 30684 1 67 . THR . 30684 1 68 . GLY . 30684 1 69 . MET . 30684 1 70 . LEU . 30684 1 71 . ASN . 30684 1 72 . ASN . 30684 1 73 . LYS . 30684 1 74 . VAL . 30684 1 75 . GLY . 30684 1 76 . ASN . 30684 1 77 . PHE . 30684 1 78 . LYS . 30684 1 79 . PHE . 30684 1 80 . ILE . 30684 1 81 . TYR . 30684 1 82 . VAL . 30684 1 83 . ASP . 30684 1 84 . VAL . 30684 1 85 . ILE . 30684 1 86 . SER . 30684 1 87 . GLU . 30684 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 30684 1 . SER 2 2 30684 1 . ASP 3 3 30684 1 . ILE 4 4 30684 1 . THR 5 5 30684 1 . SER 6 6 30684 1 . LEU 7 7 30684 1 . TYR 8 8 30684 1 . LYS 9 9 30684 1 . LYS 10 10 30684 1 . ALA 11 11 30684 1 . GLY 12 12 30684 1 . SER 13 13 30684 1 . SER 14 14 30684 1 . PHE 15 15 30684 1 . ARG 16 16 30684 1 . LEU 17 17 30684 1 . ASP 18 18 30684 1 . ASP 19 19 30684 1 . ASP 20 20 30684 1 . GLY 21 21 30684 1 . PRO 22 22 30684 1 . TYR 23 23 30684 1 . SER 24 24 30684 1 . GLY 25 25 30684 1 . PRO 26 26 30684 1 . PHE 27 27 30684 1 . CYS 28 28 30684 1 . GLY 29 29 30684 1 . ARG 30 30 30684 1 . ALA 31 31 30684 1 . ARG 32 32 30684 1 . VAL 33 33 30684 1 . HIS 34 34 30684 1 . THR 35 35 30684 1 . ASP 36 36 30684 1 . PHE 37 37 30684 1 . THR 38 38 30684 1 . PRO 39 39 30684 1 . SER 40 40 30684 1 . PRO 41 41 30684 1 . TYR 42 42 30684 1 . ASP 43 43 30684 1 . THR 44 44 30684 1 . ASP 45 45 30684 1 . SER 46 46 30684 1 . LEU 47 47 30684 1 . LYS 48 48 30684 1 . ILE 49 49 30684 1 . LYS 50 50 30684 1 . LYS 51 51 30684 1 . GLY 52 52 30684 1 . ASP 53 53 30684 1 . ILE 54 54 30684 1 . ILE 55 55 30684 1 . ASP 56 56 30684 1 . ILE 57 57 30684 1 . ILE 58 58 30684 1 . CYS 59 59 30684 1 . LYS 60 60 30684 1 . THR 61 61 30684 1 . PRO 62 62 30684 1 . MET 63 63 30684 1 . GLY 64 64 30684 1 . MET 65 65 30684 1 . TRP 66 66 30684 1 . THR 67 67 30684 1 . GLY 68 68 30684 1 . MET 69 69 30684 1 . LEU 70 70 30684 1 . ASN 71 71 30684 1 . ASN 72 72 30684 1 . LYS 73 73 30684 1 . VAL 74 74 30684 1 . GLY 75 75 30684 1 . ASN 76 76 30684 1 . PHE 77 77 30684 1 . LYS 78 78 30684 1 . PHE 79 79 30684 1 . ILE 80 80 30684 1 . TYR 81 81 30684 1 . VAL 82 82 30684 1 . ASP 83 83 30684 1 . VAL 84 84 30684 1 . ILE 85 85 30684 1 . SER 86 86 30684 1 . GLU 87 87 30684 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 30684 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'SAMSN1, HACS1' . 30684 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 30684 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21' . . 511693 . . . . . plasmid . . pGEX2T . . . 30684 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30684 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM sodium phosphate, 150 mM sodium chloride, 0.05 % w/v sodium azide, 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 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 30684 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30684 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30684 1 4 'sodium azide' 'natural abundance' . . . . . . 0.05 . . '% w/v' . . . . 30684 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30684 _Sample.ID 2 _Sample.Name . _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details '20 mM sodium phosphate, 150 mM sodium chloride, 0.05 % w/v sodium azide, 10 mg/mL Pf1 phage, 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 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 30684 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30684 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30684 2 4 'sodium azide' 'natural abundance' . . . . . . 0.05 . . '% w/v' . . . . 30684 2 5 'Pf1 phage' 'natural abundance' . . . . . . 10 . . mg/mL . . . . 30684 2 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 30684 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 30684 1 pH 7.7 . pH 30684 1 pressure 1 . atm 30684 1 temperature 298 . K 30684 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30684 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30684 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30684 1 'data analysis' . 30684 1 'peak picking' . 30684 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30684 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30684 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30684 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30684 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30684 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30684 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30684 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30684 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30684 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30684 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30684 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian 'Uniform NMR System' . 600 . . . 30684 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 30684 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30684 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30684 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30684 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30684 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30684 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30684 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30684 1 8 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30684 1 9 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30684 1 10 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30684 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30684 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30684 1 13 '2D 1H-15N IPAP HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30684 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 30684 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30684 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30684 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30684 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 30684 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30684 1 2 '2D 1H-13C HSQC aliphatic' . . . 30684 1 3 '3D CBCA(CO)NH' . . . 30684 1 4 '3D HNCACB' . . . 30684 1 5 '2D 1H-13C HSQC aliphatic' . . . 30684 1 6 '3D 1H-15N NOESY' . . . 30684 1 7 '3D HCCH-TOCSY' . . . 30684 1 8 '3D H(CCO)NH' . . . 30684 1 9 '3D C(CO)NH' . . . 30684 1 10 '3D HNCO' . . . 30684 1 11 '3D 1H-13C NOESY aliphatic' . . . 30684 1 12 '3D 1H-13C NOESY aromatic' . . . 30684 1 13 '2D 1H-15N IPAP HSQC' . . . 30684 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 21 21 GLY H H 1 8.184 . . 1 . . 7 . A 21 GLY H . 30684 1 2 . 1 . 1 21 21 GLY N N 15 108.757 . . 1 . . 8 . A 21 GLY N . 30684 1 3 . 1 . 1 26 26 PRO HA H 1 4.455 . . 1 . . 238 . A 26 PRO HA . 30684 1 4 . 1 . 1 26 26 PRO HB2 H 1 1.889 . . 2 . . 243 . A 26 PRO HB2 . 30684 1 5 . 1 . 1 26 26 PRO HB3 H 1 1.849 . . 2 . . 244 . A 26 PRO HB3 . 30684 1 6 . 1 . 1 26 26 PRO HG2 H 1 2.190 . . 2 . . 241 . A 26 PRO HG2 . 30684 1 7 . 1 . 1 26 26 PRO HG3 H 1 2.199 . . 2 . . 242 . A 26 PRO HG3 . 30684 1 8 . 1 . 1 26 26 PRO HD2 H 1 3.451 . . 1 . . 239 . A 26 PRO HD2 . 30684 1 9 . 1 . 1 26 26 PRO HD3 H 1 3.451 . . 1 . . 240 . A 26 PRO HD3 . 30684 1 10 . 1 . 1 26 26 PRO CA C 13 62.280 . . 1 . . 108 . A 26 PRO CA . 30684 1 11 . 1 . 1 26 26 PRO CB C 13 33.165 . . 1 . . 109 . A 26 PRO CB . 30684 1 12 . 1 . 1 26 26 PRO CG C 13 26.378 . . 1 . . 437 . A 26 PRO CG . 30684 1 13 . 1 . 1 27 27 PHE H H 1 8.752 0.004 . 1 . . 79 . A 27 PHE H . 30684 1 14 . 1 . 1 27 27 PHE HA H 1 5.366 0.014 . 1 . . 245 . A 27 PHE HA . 30684 1 15 . 1 . 1 27 27 PHE HB2 H 1 3.652 0.021 . 2 . . 246 . A 27 PHE HB2 . 30684 1 16 . 1 . 1 27 27 PHE HB3 H 1 2.896 0.009 . 2 . . 247 . A 27 PHE HB3 . 30684 1 17 . 1 . 1 27 27 PHE HD1 H 1 7.185 0.009 . 1 . . 435 . A 27 PHE HD1 . 30684 1 18 . 1 . 1 27 27 PHE HD2 H 1 7.185 0.009 . 1 . . 435 . A 27 PHE HD2 . 30684 1 19 . 1 . 1 27 27 PHE C C 13 176.089 . . 1 . . 476 . A 27 PHE C . 30684 1 20 . 1 . 1 27 27 PHE CA C 13 56.857 . . 1 . . 107 . A 27 PHE CA . 30684 1 21 . 1 . 1 27 27 PHE CB C 13 41.675 0.153 . 1 . . 106 . A 27 PHE CB . 30684 1 22 . 1 . 1 27 27 PHE N N 15 120.523 . . 1 . . 80 . A 27 PHE N . 30684 1 23 . 1 . 1 28 28 CYS H H 1 9.138 0.005 . 1 . . 31 . A 28 CYS H . 30684 1 24 . 1 . 1 28 28 CYS HA H 1 4.264 . . 1 . . 562 . A 28 CYS HA . 30684 1 25 . 1 . 1 28 28 CYS HB2 H 1 3.047 0.024 . 2 . . 248 . A 28 CYS HB2 . 30684 1 26 . 1 . 1 28 28 CYS HB3 H 1 2.767 . . 2 . . 249 . A 28 CYS HB3 . 30684 1 27 . 1 . 1 28 28 CYS C C 13 173.510 . . 1 . . 477 . A 28 CYS C . 30684 1 28 . 1 . 1 28 28 CYS CA C 13 55.940 . . 1 . . 104 . A 28 CYS CA . 30684 1 29 . 1 . 1 28 28 CYS CB C 13 27.825 . . 1 . . 105 . A 28 CYS CB . 30684 1 30 . 1 . 1 28 28 CYS N N 15 115.996 0.0 . 1 . . 32 . A 28 CYS N . 30684 1 31 . 1 . 1 29 29 GLY H H 1 7.626 0.009 . 1 . . 5 . A 29 GLY H . 30684 1 32 . 1 . 1 29 29 GLY HA2 H 1 4.475 0.011 . 2 . . 250 . A 29 GLY HA2 . 30684 1 33 . 1 . 1 29 29 GLY HA3 H 1 3.941 0.003 . 2 . . 251 . A 29 GLY HA3 . 30684 1 34 . 1 . 1 29 29 GLY C C 13 172.020 . . 1 . . 528 . A 29 GLY C . 30684 1 35 . 1 . 1 29 29 GLY CA C 13 44.668 0.0 . 1 . . 95 . A 29 GLY CA . 30684 1 36 . 1 . 1 29 29 GLY N N 15 109.065 0.0 . 1 . . 6 . A 29 GLY N . 30684 1 37 . 1 . 1 30 30 ARG H H 1 8.759 0.01 . 1 . . 81 . A 30 ARG H . 30684 1 38 . 1 . 1 30 30 ARG HA H 1 5.441 0.009 . 1 . . 252 . A 30 ARG HA . 30684 1 39 . 1 . 1 30 30 ARG HB2 H 1 1.648 0.019 . 2 . . 254 . A 30 ARG HB2 . 30684 1 40 . 1 . 1 30 30 ARG HB3 H 1 1.598 0.014 . 2 . . 255 . A 30 ARG HB3 . 30684 1 41 . 1 . 1 30 30 ARG HD2 H 1 3.044 0.01 . 2 . . 253 . A 30 ARG HD2 . 30684 1 42 . 1 . 1 30 30 ARG HD3 H 1 3.077 0.006 . 2 . . 657 . A 30 ARG HD3 . 30684 1 43 . 1 . 1 30 30 ARG C C 13 174.255 . . 1 . . 478 . A 30 ARG C . 30684 1 44 . 1 . 1 30 30 ARG CA C 13 55.004 . . 1 . . 96 . A 30 ARG CA . 30684 1 45 . 1 . 1 30 30 ARG CB C 13 35.191 . . 1 . . 97 . A 30 ARG CB . 30684 1 46 . 1 . 1 30 30 ARG CG C 13 27.910 . . 1 . . 439 . A 30 ARG CG . 30684 1 47 . 1 . 1 30 30 ARG CD C 13 44.049 . . 1 . . 438 . A 30 ARG CD . 30684 1 48 . 1 . 1 30 30 ARG N N 15 119.670 0.0 . 1 . . 82 . A 30 ARG N . 30684 1 49 . 1 . 1 31 31 ALA H H 1 9.211 0.011 . 1 . . 45 . A 31 ALA H . 30684 1 50 . 1 . 1 31 31 ALA HA H 1 5.352 0.01 . 1 . . 563 . A 31 ALA HA . 30684 1 51 . 1 . 1 31 31 ALA HB1 H 1 1.223 0.013 . 1 . . 256 . A 31 ALA HB1 . 30684 1 52 . 1 . 1 31 31 ALA HB2 H 1 1.223 0.013 . 1 . . 256 . A 31 ALA HB2 . 30684 1 53 . 1 . 1 31 31 ALA HB3 H 1 1.223 0.013 . 1 . . 256 . A 31 ALA HB3 . 30684 1 54 . 1 . 1 31 31 ALA C C 13 174.140 . . 1 . . 479 . A 31 ALA C . 30684 1 55 . 1 . 1 31 31 ALA CA C 13 49.814 . . 1 . . 98 . A 31 ALA CA . 30684 1 56 . 1 . 1 31 31 ALA CB C 13 22.129 0.01 . 1 . . 596 . A 31 ALA CB . 30684 1 57 . 1 . 1 31 31 ALA N N 15 123.551 0.0 . 1 . . 46 . A 31 ALA N . 30684 1 58 . 1 . 1 32 32 ARG H H 1 9.201 0.014 . 1 . . 43 . A 32 ARG H . 30684 1 59 . 1 . 1 32 32 ARG HA H 1 5.258 0.017 . 1 . . 257 . A 32 ARG HA . 30684 1 60 . 1 . 1 32 32 ARG HB2 H 1 1.515 0.006 . 2 . . 658 . A 32 ARG HB2 . 30684 1 61 . 1 . 1 32 32 ARG HB3 H 1 1.883 0.011 . 2 . . 660 . A 32 ARG HB3 . 30684 1 62 . 1 . 1 32 32 ARG HG2 H 1 1.889 . . 2 . . 259 . A 32 ARG HG2 . 30684 1 63 . 1 . 1 32 32 ARG HG3 H 1 1.883 0.004 . 2 . . 260 . A 32 ARG HG3 . 30684 1 64 . 1 . 1 32 32 ARG HD2 H 1 3.245 0.004 . 2 . . 258 . A 32 ARG HD2 . 30684 1 65 . 1 . 1 32 32 ARG HD3 H 1 3.230 0.005 . 2 . . 659 . A 32 ARG HD3 . 30684 1 66 . 1 . 1 32 32 ARG C C 13 176.519 . . 1 . . 480 . A 32 ARG C . 30684 1 67 . 1 . 1 32 32 ARG CA C 13 53.717 0.185 . 1 . . 100 . A 32 ARG CA . 30684 1 68 . 1 . 1 32 32 ARG CB C 13 32.819 . . 1 . . 99 . A 32 ARG CB . 30684 1 69 . 1 . 1 32 32 ARG CG C 13 27.321 . . 1 . . 441 . A 32 ARG CG . 30684 1 70 . 1 . 1 32 32 ARG CD C 13 43.224 0.0 . 1 . . 440 . A 32 ARG CD . 30684 1 71 . 1 . 1 32 32 ARG N N 15 121.985 0.104 . 1 . . 44 . A 32 ARG N . 30684 1 72 . 1 . 1 33 33 VAL H H 1 9.421 0.011 . 1 . . 51 . A 33 VAL H . 30684 1 73 . 1 . 1 33 33 VAL HA H 1 3.874 0.007 . 1 . . 263 . A 33 VAL HA . 30684 1 74 . 1 . 1 33 33 VAL HB H 1 2.187 0.007 . 1 . . 262 . A 33 VAL HB . 30684 1 75 . 1 . 1 33 33 VAL HG11 H 1 0.677 0.019 . 2 . . 261 . A 33 VAL HG11 . 30684 1 76 . 1 . 1 33 33 VAL HG12 H 1 0.677 0.019 . 2 . . 261 . A 33 VAL HG12 . 30684 1 77 . 1 . 1 33 33 VAL HG13 H 1 0.677 0.019 . 2 . . 261 . A 33 VAL HG13 . 30684 1 78 . 1 . 1 33 33 VAL HG21 H 1 0.776 0.019 . 2 . . 612 . A 33 VAL HG21 . 30684 1 79 . 1 . 1 33 33 VAL HG22 H 1 0.776 0.019 . 2 . . 612 . A 33 VAL HG22 . 30684 1 80 . 1 . 1 33 33 VAL HG23 H 1 0.776 0.019 . 2 . . 612 . A 33 VAL HG23 . 30684 1 81 . 1 . 1 33 33 VAL C C 13 176.662 . . 1 . . 481 . A 33 VAL C . 30684 1 82 . 1 . 1 33 33 VAL CA C 13 63.281 0.0 . 1 . . 103 . A 33 VAL CA . 30684 1 83 . 1 . 1 33 33 VAL CB C 13 32.193 . . 1 . . 101 . A 33 VAL CB . 30684 1 84 . 1 . 1 33 33 VAL CG1 C 13 23.186 . . 2 . . 442 . A 33 VAL CG1 . 30684 1 85 . 1 . 1 33 33 VAL CG2 C 13 23.493 0.0 . 2 . . 613 . A 33 VAL CG2 . 30684 1 86 . 1 . 1 33 33 VAL N N 15 131.463 0.064 . 1 . . 52 . A 33 VAL N . 30684 1 87 . 1 . 1 34 34 HIS H H 1 8.905 0.011 . 1 . . 196 . A 34 HIS H . 30684 1 88 . 1 . 1 34 34 HIS HA H 1 5.099 0.006 . 1 . . 661 . A 34 HIS HA . 30684 1 89 . 1 . 1 34 34 HIS HB2 H 1 3.304 0.017 . 2 . . 264 . A 34 HIS HB2 . 30684 1 90 . 1 . 1 34 34 HIS HB3 H 1 2.996 0.014 . 2 . . 265 . A 34 HIS HB3 . 30684 1 91 . 1 . 1 34 34 HIS HD1 H 1 6.862 0.02 . 1 . . 544 . A 34 HIS HD1 . 30684 1 92 . 1 . 1 34 34 HIS HD2 H 1 6.881 0.019 . 1 . . 436 . A 34 HIS HD2 . 30684 1 93 . 1 . 1 34 34 HIS C C 13 175.086 . . 1 . . 529 . A 34 HIS C . 30684 1 94 . 1 . 1 34 34 HIS CA C 13 54.925 . . 1 . . 112 . A 34 HIS CA . 30684 1 95 . 1 . 1 34 34 HIS CB C 13 32.363 0.0 . 1 . . 113 . A 34 HIS CB . 30684 1 96 . 1 . 1 34 34 HIS CD2 C 13 119.723 . . 1 . . 545 . A 34 HIS CD2 . 30684 1 97 . 1 . 1 34 34 HIS N N 15 125.251 0.013 . 1 . . 197 . A 34 HIS N . 30684 1 98 . 1 . 1 35 35 THR H H 1 7.084 0.01 . 1 . . 13 . A 35 THR H . 30684 1 99 . 1 . 1 35 35 THR HA H 1 4.475 0.006 . 1 . . 266 . A 35 THR HA . 30684 1 100 . 1 . 1 35 35 THR HB H 1 3.829 0.009 . 1 . . 267 . A 35 THR HB . 30684 1 101 . 1 . 1 35 35 THR HG21 H 1 1.282 0.015 . 1 . . 599 . A 35 THR HG21 . 30684 1 102 . 1 . 1 35 35 THR HG22 H 1 1.282 0.015 . 1 . . 599 . A 35 THR HG22 . 30684 1 103 . 1 . 1 35 35 THR HG23 H 1 1.282 0.015 . 1 . . 599 . A 35 THR HG23 . 30684 1 104 . 1 . 1 35 35 THR C C 13 169.985 . . 1 . . 482 . A 35 THR C . 30684 1 105 . 1 . 1 35 35 THR CA C 13 62.673 0.0 . 1 . . 111 . A 35 THR CA . 30684 1 106 . 1 . 1 35 35 THR CB C 13 74.145 0.001 . 1 . . 110 . A 35 THR CB . 30684 1 107 . 1 . 1 35 35 THR CG2 C 13 20.258 0.002 . 1 . . 600 . A 35 THR CG2 . 30684 1 108 . 1 . 1 35 35 THR N N 15 121.810 0.0 . 1 . . 14 . A 35 THR N . 30684 1 109 . 1 . 1 36 36 ASP H H 1 8.084 0.01 . 1 . . 71 . A 36 ASP H . 30684 1 110 . 1 . 1 36 36 ASP HA H 1 4.234 0.012 . 1 . . 268 . A 36 ASP HA . 30684 1 111 . 1 . 1 36 36 ASP HB2 H 1 2.659 0.026 . 2 . . 269 . A 36 ASP HB2 . 30684 1 112 . 1 . 1 36 36 ASP HB3 H 1 2.495 0.004 . 2 . . 270 . A 36 ASP HB3 . 30684 1 113 . 1 . 1 36 36 ASP C C 13 175.602 . . 1 . . 483 . A 36 ASP C . 30684 1 114 . 1 . 1 36 36 ASP CA C 13 54.684 . . 1 . . 114 . A 36 ASP CA . 30684 1 115 . 1 . 1 36 36 ASP CB C 13 41.410 0.0 . 1 . . 115 . A 36 ASP CB . 30684 1 116 . 1 . 1 36 36 ASP N N 15 122.255 0.0 . 1 . . 72 . A 36 ASP N . 30684 1 117 . 1 . 1 37 37 PHE H H 1 8.247 0.019 . 1 . . 93 . A 37 PHE H . 30684 1 118 . 1 . 1 37 37 PHE HA H 1 4.362 0.016 . 1 . . 271 . A 37 PHE HA . 30684 1 119 . 1 . 1 37 37 PHE HB2 H 1 2.375 0.018 . 2 . . 272 . A 37 PHE HB2 . 30684 1 120 . 1 . 1 37 37 PHE HB3 H 1 2.278 0.019 . 2 . . 273 . A 37 PHE HB3 . 30684 1 121 . 1 . 1 37 37 PHE HD1 H 1 7.140 0.024 . 1 . . 554 . A 37 PHE HD1 . 30684 1 122 . 1 . 1 37 37 PHE HD2 H 1 7.140 0.024 . 1 . . 554 . A 37 PHE HD2 . 30684 1 123 . 1 . 1 37 37 PHE HE1 H 1 6.911 0.011 . 1 . . 548 . A 37 PHE HE1 . 30684 1 124 . 1 . 1 37 37 PHE HE2 H 1 6.911 0.011 . 1 . . 548 . A 37 PHE HE2 . 30684 1 125 . 1 . 1 37 37 PHE C C 13 172.880 . . 1 . . 484 . A 37 PHE C . 30684 1 126 . 1 . 1 37 37 PHE CA C 13 59.189 . . 1 . . 116 . A 37 PHE CA . 30684 1 127 . 1 . 1 37 37 PHE CB C 13 40.859 . . 1 . . 117 . A 37 PHE CB . 30684 1 128 . 1 . 1 37 37 PHE CD1 C 13 132.149 . . 1 . . 556 . A 37 PHE CD1 . 30684 1 129 . 1 . 1 37 37 PHE CD2 C 13 132.149 . . 1 . . 556 . A 37 PHE CD2 . 30684 1 130 . 1 . 1 37 37 PHE CE1 C 13 133.038 . . 1 . . 549 . A 37 PHE CE1 . 30684 1 131 . 1 . 1 37 37 PHE CE2 C 13 133.038 . . 1 . . 549 . A 37 PHE CE2 . 30684 1 132 . 1 . 1 37 37 PHE N N 15 119.191 0.0 . 1 . . 94 . A 37 PHE N . 30684 1 133 . 1 . 1 38 38 THR H H 1 7.791 0.007 . 1 . . 61 . A 38 THR H . 30684 1 134 . 1 . 1 38 38 THR HA H 1 4.469 0.003 . 1 . . 675 . A 38 THR HA . 30684 1 135 . 1 . 1 38 38 THR HB H 1 3.669 0.009 . 1 . . 564 . A 38 THR HB . 30684 1 136 . 1 . 1 38 38 THR HG21 H 1 1.052 0.005 . 1 . . 605 . A 38 THR HG21 . 30684 1 137 . 1 . 1 38 38 THR HG22 H 1 1.052 0.005 . 1 . . 605 . A 38 THR HG22 . 30684 1 138 . 1 . 1 38 38 THR HG23 H 1 1.052 0.005 . 1 . . 605 . A 38 THR HG23 . 30684 1 139 . 1 . 1 38 38 THR CA C 13 58.277 0.089 . 1 . . 118 . A 38 THR CA . 30684 1 140 . 1 . 1 38 38 THR CB C 13 70.018 0.014 . 1 . . 119 . A 38 THR CB . 30684 1 141 . 1 . 1 38 38 THR CG2 C 13 21.618 0.008 . 1 . . 606 . A 38 THR CG2 . 30684 1 142 . 1 . 1 38 38 THR N N 15 125.814 . . 1 . . 62 . A 38 THR N . 30684 1 143 . 1 . 1 39 39 PRO HA H 1 4.244 0.005 . 1 . . 274 . A 39 PRO HA . 30684 1 144 . 1 . 1 39 39 PRO HB2 H 1 1.794 0.005 . 2 . . 276 . A 39 PRO HB2 . 30684 1 145 . 1 . 1 39 39 PRO HB3 H 1 1.760 . . 2 . . 280 . A 39 PRO HB3 . 30684 1 146 . 1 . 1 39 39 PRO HG2 H 1 2.410 0.013 . 2 . . 277 . A 39 PRO HG2 . 30684 1 147 . 1 . 1 39 39 PRO HG3 H 1 2.164 0.011 . 2 . . 278 . A 39 PRO HG3 . 30684 1 148 . 1 . 1 39 39 PRO HD2 H 1 3.613 . . 1 . . 275 . A 39 PRO HD2 . 30684 1 149 . 1 . 1 39 39 PRO HD3 H 1 3.613 . . 1 . . 279 . A 39 PRO HD3 . 30684 1 150 . 1 . 1 39 39 PRO C C 13 176.261 . . 1 . . 485 . A 39 PRO C . 30684 1 151 . 1 . 1 39 39 PRO CA C 13 61.691 0.241 . 1 . . 200 . A 39 PRO CA . 30684 1 152 . 1 . 1 39 39 PRO CB C 13 32.760 . . 1 . . 201 . A 39 PRO CB . 30684 1 153 . 1 . 1 39 39 PRO CG C 13 26.682 . . 1 . . 444 . A 39 PRO CG . 30684 1 154 . 1 . 1 39 39 PRO CD C 13 51.538 . . 1 . . 445 . A 39 PRO CD . 30684 1 155 . 1 . 1 40 40 SER H H 1 9.055 0.01 . 1 . . 35 . A 40 SER H . 30684 1 156 . 1 . 1 40 40 SER HA H 1 4.115 . . 1 . . 432 . A 40 SER HA . 30684 1 157 . 1 . 1 40 40 SER HB2 H 1 3.851 0.009 . 2 . . 433 . A 40 SER HB2 . 30684 1 158 . 1 . 1 40 40 SER HB3 H 1 3.826 0.021 . 2 . . 434 . A 40 SER HB3 . 30684 1 159 . 1 . 1 40 40 SER CA C 13 56.907 . . 1 . . 198 . A 40 SER CA . 30684 1 160 . 1 . 1 40 40 SER CB C 13 63.274 . . 1 . . 199 . A 40 SER CB . 30684 1 161 . 1 . 1 40 40 SER N N 15 118.957 0.0 . 1 . . 36 . A 40 SER N . 30684 1 162 . 1 . 1 41 41 PRO HA H 1 4.187 0.009 . 1 . . 281 . A 41 PRO HA . 30684 1 163 . 1 . 1 41 41 PRO HB2 H 1 1.771 . . 2 . . 286 . A 41 PRO HB2 . 30684 1 164 . 1 . 1 41 41 PRO HB3 H 1 1.373 . . 2 . . 287 . A 41 PRO HB3 . 30684 1 165 . 1 . 1 41 41 PRO HG2 H 1 2.143 . . 2 . . 284 . A 41 PRO HG2 . 30684 1 166 . 1 . 1 41 41 PRO HG3 H 1 1.850 . . 2 . . 285 . A 41 PRO HG3 . 30684 1 167 . 1 . 1 41 41 PRO HD2 H 1 3.790 . . 2 . . 282 . A 41 PRO HD2 . 30684 1 168 . 1 . 1 41 41 PRO HD3 H 1 3.613 . . 2 . . 283 . A 41 PRO HD3 . 30684 1 169 . 1 . 1 41 41 PRO C C 13 176.691 . . 1 . . 486 . A 41 PRO C . 30684 1 170 . 1 . 1 41 41 PRO CA C 13 64.715 . . 1 . . 192 . A 41 PRO CA . 30684 1 171 . 1 . 1 41 41 PRO CB C 13 31.559 . . 1 . . 193 . A 41 PRO CB . 30684 1 172 . 1 . 1 41 41 PRO CG C 13 27.389 . . 1 . . 447 . A 41 PRO CG . 30684 1 173 . 1 . 1 41 41 PRO CD C 13 50.832 . . 1 . . 446 . A 41 PRO CD . 30684 1 174 . 1 . 1 42 42 TYR H H 1 7.370 0.008 . 1 . . 190 . A 42 TYR H . 30684 1 175 . 1 . 1 42 42 TYR HA H 1 4.509 0.007 . 1 . . 290 . A 42 TYR HA . 30684 1 176 . 1 . 1 42 42 TYR HB2 H 1 3.284 0.015 . 2 . . 288 . A 42 TYR HB2 . 30684 1 177 . 1 . 1 42 42 TYR HB3 H 1 2.810 0.008 . 2 . . 289 . A 42 TYR HB3 . 30684 1 178 . 1 . 1 42 42 TYR HD1 H 1 7.103 0.019 . 1 . . 555 . A 42 TYR HD1 . 30684 1 179 . 1 . 1 42 42 TYR HD2 H 1 7.103 0.019 . 1 . . 555 . A 42 TYR HD2 . 30684 1 180 . 1 . 1 42 42 TYR HE1 H 1 6.870 0.002 . 1 . . 558 . A 42 TYR HE1 . 30684 1 181 . 1 . 1 42 42 TYR HE2 H 1 6.870 0.002 . 1 . . 558 . A 42 TYR HE2 . 30684 1 182 . 1 . 1 42 42 TYR C C 13 175.545 . . 1 . . 487 . A 42 TYR C . 30684 1 183 . 1 . 1 42 42 TYR CA C 13 57.387 . . 1 . . 120 . A 42 TYR CA . 30684 1 184 . 1 . 1 42 42 TYR CB C 13 37.694 . . 1 . . 121 . A 42 TYR CB . 30684 1 185 . 1 . 1 42 42 TYR CD1 C 13 133.277 . . 1 . . 557 . A 42 TYR CD1 . 30684 1 186 . 1 . 1 42 42 TYR CD2 C 13 133.277 . . 1 . . 557 . A 42 TYR CD2 . 30684 1 187 . 1 . 1 42 42 TYR CE1 C 13 118.421 . . 1 . . 559 . A 42 TYR CE1 . 30684 1 188 . 1 . 1 42 42 TYR CE2 C 13 118.421 . . 1 . . 559 . A 42 TYR CE2 . 30684 1 189 . 1 . 1 42 42 TYR N N 15 113.224 . . 1 . . 191 . A 42 TYR N . 30684 1 190 . 1 . 1 43 43 ASP H H 1 7.610 0.007 . 1 . . 17 . A 43 ASP H . 30684 1 191 . 1 . 1 43 43 ASP HA H 1 4.961 0.003 . 1 . . 291 . A 43 ASP HA . 30684 1 192 . 1 . 1 43 43 ASP HB2 H 1 3.137 0.018 . 2 . . 292 . A 43 ASP HB2 . 30684 1 193 . 1 . 1 43 43 ASP HB3 H 1 2.631 0.016 . 2 . . 293 . A 43 ASP HB3 . 30684 1 194 . 1 . 1 43 43 ASP C C 13 176.777 . . 1 . . 488 . A 43 ASP C . 30684 1 195 . 1 . 1 43 43 ASP CA C 13 52.882 . . 1 . . 102 . A 43 ASP CA . 30684 1 196 . 1 . 1 43 43 ASP CB C 13 40.449 0.0 . 1 . . 123 . A 43 ASP CB . 30684 1 197 . 1 . 1 43 43 ASP N N 15 122.965 . . 1 . . 18 . A 43 ASP N . 30684 1 198 . 1 . 1 44 44 THR H H 1 8.078 0.009 . 1 . . 19 . A 44 THR H . 30684 1 199 . 1 . 1 44 44 THR HA H 1 4.409 . . 1 . . 298 . A 44 THR HA . 30684 1 200 . 1 . 1 44 44 THR HB H 1 4.225 0.007 . 1 . . 299 . A 44 THR HB . 30684 1 201 . 1 . 1 44 44 THR HG21 H 1 1.224 0.019 . 1 . . 297 . A 44 THR HG21 . 30684 1 202 . 1 . 1 44 44 THR HG22 H 1 1.224 0.019 . 1 . . 297 . A 44 THR HG22 . 30684 1 203 . 1 . 1 44 44 THR HG23 H 1 1.224 0.019 . 1 . . 297 . A 44 THR HG23 . 30684 1 204 . 1 . 1 44 44 THR C C 13 175.344 . . 1 . . 489 . A 44 THR C . 30684 1 205 . 1 . 1 44 44 THR CA C 13 62.953 . . 1 . . 124 . A 44 THR CA . 30684 1 206 . 1 . 1 44 44 THR CB C 13 68.920 . . 1 . . 125 . A 44 THR CB . 30684 1 207 . 1 . 1 44 44 THR CG2 C 13 22.125 . . 1 . . 449 . A 44 THR CG2 . 30684 1 208 . 1 . 1 44 44 THR N N 15 113.609 . . 1 . . 20 . A 44 THR N . 30684 1 209 . 1 . 1 45 45 ASP H H 1 8.553 0.011 . 1 . . 194 . A 45 ASP H . 30684 1 210 . 1 . 1 45 45 ASP HA H 1 4.893 . . 1 . . 294 . A 45 ASP HA . 30684 1 211 . 1 . 1 45 45 ASP HB2 H 1 2.783 0.001 . 2 . . 295 . A 45 ASP HB2 . 30684 1 212 . 1 . 1 45 45 ASP HB3 H 1 2.700 . . 2 . . 296 . A 45 ASP HB3 . 30684 1 213 . 1 . 1 45 45 ASP C C 13 176.777 . . 1 . . 490 . A 45 ASP C . 30684 1 214 . 1 . 1 45 45 ASP CA C 13 55.285 . . 1 . . 128 . A 45 ASP CA . 30684 1 215 . 1 . 1 45 45 ASP CB C 13 41.950 . . 1 . . 129 . A 45 ASP CB . 30684 1 216 . 1 . 1 45 45 ASP N N 15 120.442 . . 1 . . 195 . A 45 ASP N . 30684 1 217 . 1 . 1 46 46 SER H H 1 8.020 0.006 . 1 . . 23 . A 46 SER H . 30684 1 218 . 1 . 1 46 46 SER HA H 1 4.792 . . 1 . . 300 . A 46 SER HA . 30684 1 219 . 1 . 1 46 46 SER HB2 H 1 4.056 0.012 . 2 . . 301 . A 46 SER HB2 . 30684 1 220 . 1 . 1 46 46 SER HB3 H 1 3.800 0.011 . 2 . . 302 . A 46 SER HB3 . 30684 1 221 . 1 . 1 46 46 SER C C 13 174.169 . . 1 . . 491 . A 46 SER C . 30684 1 222 . 1 . 1 46 46 SER CA C 13 59.458 . . 1 . . 127 . A 46 SER CA . 30684 1 223 . 1 . 1 46 46 SER CB C 13 63.861 0.034 . 1 . . 126 . A 46 SER CB . 30684 1 224 . 1 . 1 46 46 SER N N 15 117.063 0.0 . 1 . . 24 . A 46 SER N . 30684 1 225 . 1 . 1 47 47 LEU H H 1 8.629 0.011 . 1 . . 73 . A 47 LEU H . 30684 1 226 . 1 . 1 47 47 LEU HA H 1 4.268 0.001 . 1 . . 303 . A 47 LEU HA . 30684 1 227 . 1 . 1 47 47 LEU HB2 H 1 1.140 0.005 . 2 . . 616 . A 47 LEU HB2 . 30684 1 228 . 1 . 1 47 47 LEU HB3 H 1 1.447 0.023 . 2 . . 617 . A 47 LEU HB3 . 30684 1 229 . 1 . 1 47 47 LEU HD11 H 1 0.802 0.016 . 2 . . 608 . A 47 LEU HD11 . 30684 1 230 . 1 . 1 47 47 LEU HD12 H 1 0.802 0.016 . 2 . . 608 . A 47 LEU HD12 . 30684 1 231 . 1 . 1 47 47 LEU HD13 H 1 0.802 0.016 . 2 . . 608 . A 47 LEU HD13 . 30684 1 232 . 1 . 1 47 47 LEU HD21 H 1 0.631 0.013 . 2 . . 610 . A 47 LEU HD21 . 30684 1 233 . 1 . 1 47 47 LEU HD22 H 1 0.631 0.013 . 2 . . 610 . A 47 LEU HD22 . 30684 1 234 . 1 . 1 47 47 LEU HD23 H 1 0.631 0.013 . 2 . . 610 . A 47 LEU HD23 . 30684 1 235 . 1 . 1 47 47 LEU C C 13 176.490 . . 1 . . 492 . A 47 LEU C . 30684 1 236 . 1 . 1 47 47 LEU CA C 13 54.684 . . 1 . . 130 . A 47 LEU CA . 30684 1 237 . 1 . 1 47 47 LEU CB C 13 44.585 0.101 . 1 . . 131 . A 47 LEU CB . 30684 1 238 . 1 . 1 47 47 LEU CD1 C 13 21.782 0.0 . 2 . . 609 . A 47 LEU CD1 . 30684 1 239 . 1 . 1 47 47 LEU CD2 C 13 25.567 . . 2 . . 611 . A 47 LEU CD2 . 30684 1 240 . 1 . 1 47 47 LEU N N 15 122.313 0.0 . 1 . . 74 . A 47 LEU N . 30684 1 241 . 1 . 1 48 48 LYS H H 1 8.296 0.004 . 1 . . 69 . A 48 LYS H . 30684 1 242 . 1 . 1 48 48 LYS HA H 1 4.593 0.002 . 1 . . 304 . A 48 LYS HA . 30684 1 243 . 1 . 1 48 48 LYS HB2 H 1 1.526 0.025 . 2 . . 340 . A 48 LYS HB2 . 30684 1 244 . 1 . 1 48 48 LYS HB3 H 1 1.171 0.018 . 2 . . 341 . A 48 LYS HB3 . 30684 1 245 . 1 . 1 48 48 LYS HG2 H 1 1.699 . . 2 . . 339 . A 48 LYS HG2 . 30684 1 246 . 1 . 1 48 48 LYS HG3 H 1 1.683 . . 2 . . 342 . A 48 LYS HG3 . 30684 1 247 . 1 . 1 48 48 LYS HD2 H 1 1.850 . . 2 . . 337 . A 48 LYS HD2 . 30684 1 248 . 1 . 1 48 48 LYS HD3 H 1 1.845 . . 2 . . 338 . A 48 LYS HD3 . 30684 1 249 . 1 . 1 48 48 LYS HE2 H 1 2.921 . . 1 . . 305 . A 48 LYS HE2 . 30684 1 250 . 1 . 1 48 48 LYS HE3 H 1 2.921 . . 1 . . 336 . A 48 LYS HE3 . 30684 1 251 . 1 . 1 48 48 LYS C C 13 175.946 . . 1 . . 493 . A 48 LYS C . 30684 1 252 . 1 . 1 48 48 LYS CA C 13 56.546 . . 1 . . 132 . A 48 LYS CA . 30684 1 253 . 1 . 1 48 48 LYS CB C 13 32.460 . . 1 . . 133 . A 48 LYS CB . 30684 1 254 . 1 . 1 48 48 LYS CG C 13 25.622 . . 1 . . 450 . A 48 LYS CG . 30684 1 255 . 1 . 1 48 48 LYS CD C 13 29.627 . . 1 . . 448 . A 48 LYS CD . 30684 1 256 . 1 . 1 48 48 LYS N N 15 123.206 0.0 . 1 . . 70 . A 48 LYS N . 30684 1 257 . 1 . 1 49 49 ILE H H 1 8.521 0.025 . 1 . . 83 . A 49 ILE H . 30684 1 258 . 1 . 1 49 49 ILE HA H 1 4.853 0.004 . 1 . . 306 . A 49 ILE HA . 30684 1 259 . 1 . 1 49 49 ILE HB H 1 1.926 0.013 . 1 . . 307 . A 49 ILE HB . 30684 1 260 . 1 . 1 49 49 ILE HG12 H 1 1.634 0.014 . 2 . . 308 . A 49 ILE HG12 . 30684 1 261 . 1 . 1 49 49 ILE HG13 H 1 1.383 0.018 . 2 . . 662 . A 49 ILE HG13 . 30684 1 262 . 1 . 1 49 49 ILE HG21 H 1 0.619 0.01 . 1 . . 584 . A 49 ILE HG21 . 30684 1 263 . 1 . 1 49 49 ILE HG22 H 1 0.619 0.01 . 1 . . 584 . A 49 ILE HG22 . 30684 1 264 . 1 . 1 49 49 ILE HG23 H 1 0.619 0.01 . 1 . . 584 . A 49 ILE HG23 . 30684 1 265 . 1 . 1 49 49 ILE HD11 H 1 0.874 0.003 . 1 . . 649 . A 49 ILE HD11 . 30684 1 266 . 1 . 1 49 49 ILE HD12 H 1 0.874 0.003 . 1 . . 649 . A 49 ILE HD12 . 30684 1 267 . 1 . 1 49 49 ILE HD13 H 1 0.874 0.003 . 1 . . 649 . A 49 ILE HD13 . 30684 1 268 . 1 . 1 49 49 ILE C C 13 174.169 . . 1 . . 494 . A 49 ILE C . 30684 1 269 . 1 . 1 49 49 ILE CA C 13 59.610 . . 1 . . 134 . A 49 ILE CA . 30684 1 270 . 1 . 1 49 49 ILE CB C 13 41.169 . . 1 . . 135 . A 49 ILE CB . 30684 1 271 . 1 . 1 49 49 ILE CG1 C 13 25.609 0.016 . 1 . . 451 . A 49 ILE CG1 . 30684 1 272 . 1 . 1 49 49 ILE CG2 C 13 18.143 0.002 . 1 . . 585 . A 49 ILE CG2 . 30684 1 273 . 1 . 1 49 49 ILE CD1 C 13 11.020 0.023 . 1 . . 650 . A 49 ILE CD1 . 30684 1 274 . 1 . 1 49 49 ILE N N 15 120.025 . . 1 . . 84 . A 49 ILE N . 30684 1 275 . 1 . 1 50 50 LYS H H 1 9.193 0.01 . 1 . . 49 . A 50 LYS H . 30684 1 276 . 1 . 1 50 50 LYS HA H 1 4.850 0.005 . 1 . . 309 . A 50 LYS HA . 30684 1 277 . 1 . 1 50 50 LYS HB2 H 1 1.196 . . 2 . . 313 . A 50 LYS HB2 . 30684 1 278 . 1 . 1 50 50 LYS HB3 H 1 1.208 . . 2 . . 317 . A 50 LYS HB3 . 30684 1 279 . 1 . 1 50 50 LYS HG2 H 1 1.444 . . 2 . . 312 . A 50 LYS HG2 . 30684 1 280 . 1 . 1 50 50 LYS HG3 H 1 1.437 . . 2 . . 316 . A 50 LYS HG3 . 30684 1 281 . 1 . 1 50 50 LYS HD2 H 1 1.594 . . 1 . . 311 . A 50 LYS HD2 . 30684 1 282 . 1 . 1 50 50 LYS HD3 H 1 1.594 . . 1 . . 315 . A 50 LYS HD3 . 30684 1 283 . 1 . 1 50 50 LYS HE2 H 1 2.921 . . 1 . . 310 . A 50 LYS HE2 . 30684 1 284 . 1 . 1 50 50 LYS HE3 H 1 2.921 . . 1 . . 314 . A 50 LYS HE3 . 30684 1 285 . 1 . 1 50 50 LYS C C 13 174.943 . . 1 . . 495 . A 50 LYS C . 30684 1 286 . 1 . 1 50 50 LYS CA C 13 53.363 . . 1 . . 137 . A 50 LYS CA . 30684 1 287 . 1 . 1 50 50 LYS CB C 13 35.944 . . 1 . . 136 . A 50 LYS CB . 30684 1 288 . 1 . 1 50 50 LYS CG C 13 23.737 . . 1 . . 453 . A 50 LYS CG . 30684 1 289 . 1 . 1 50 50 LYS CD C 13 28.803 . . 1 . . 452 . A 50 LYS CD . 30684 1 290 . 1 . 1 50 50 LYS CE C 13 42.114 . . 1 . . 454 . A 50 LYS CE . 30684 1 291 . 1 . 1 50 50 LYS N N 15 125.583 0.0 . 1 . . 50 . A 50 LYS N . 30684 1 292 . 1 . 1 51 51 LYS H H 1 8.621 0.011 . 1 . . 77 . A 51 LYS H . 30684 1 293 . 1 . 1 51 51 LYS HA H 1 3.396 0.006 . 1 . . 318 . A 51 LYS HA . 30684 1 294 . 1 . 1 51 51 LYS HB2 H 1 1.249 0.004 . 2 . . 325 . A 51 LYS HB2 . 30684 1 295 . 1 . 1 51 51 LYS HB3 H 1 1.223 . . 2 . . 326 . A 51 LYS HB3 . 30684 1 296 . 1 . 1 51 51 LYS HG2 H 1 1.443 0.003 . 2 . . 323 . A 51 LYS HG2 . 30684 1 297 . 1 . 1 51 51 LYS HG3 H 1 1.457 . . 2 . . 324 . A 51 LYS HG3 . 30684 1 298 . 1 . 1 51 51 LYS HD2 H 1 1.728 0.008 . 2 . . 321 . A 51 LYS HD2 . 30684 1 299 . 1 . 1 51 51 LYS HD3 H 1 1.657 . . 2 . . 322 . A 51 LYS HD3 . 30684 1 300 . 1 . 1 51 51 LYS HE2 H 1 3.058 . . 2 . . 319 . A 51 LYS HE2 . 30684 1 301 . 1 . 1 51 51 LYS HE3 H 1 3.053 . . 2 . . 320 . A 51 LYS HE3 . 30684 1 302 . 1 . 1 51 51 LYS C C 13 177.321 . . 1 . . 496 . A 51 LYS C . 30684 1 303 . 1 . 1 51 51 LYS CA C 13 58.709 . . 1 . . 139 . A 51 LYS CA . 30684 1 304 . 1 . 1 51 51 LYS CB C 13 32.400 . . 1 . . 138 . A 51 LYS CB . 30684 1 305 . 1 . 1 51 51 LYS CG C 13 24.562 . . 1 . . 456 . A 51 LYS CG . 30684 1 306 . 1 . 1 51 51 LYS CD C 13 29.627 . . 1 . . 455 . A 51 LYS CD . 30684 1 307 . 1 . 1 51 51 LYS CE C 13 41.996 . . 1 . . 457 . A 51 LYS CE . 30684 1 308 . 1 . 1 51 51 LYS N N 15 121.124 . . 1 . . 78 . A 51 LYS N . 30684 1 309 . 1 . 1 52 52 GLY H H 1 8.961 0.015 . 1 . . 29 . A 52 GLY H . 30684 1 310 . 1 . 1 52 52 GLY HA2 H 1 4.511 0.003 . 2 . . 327 . A 52 GLY HA2 . 30684 1 311 . 1 . 1 52 52 GLY HA3 H 1 3.410 0.016 . 2 . . 328 . A 52 GLY HA3 . 30684 1 312 . 1 . 1 52 52 GLY C C 13 174.628 . . 1 . . 497 . A 52 GLY C . 30684 1 313 . 1 . 1 52 52 GLY CA C 13 44.653 . . 1 . . 140 . A 52 GLY CA . 30684 1 314 . 1 . 1 52 52 GLY N N 15 114.764 0.0 . 1 . . 30 . A 52 GLY N . 30684 1 315 . 1 . 1 53 53 ASP H H 1 8.501 0.011 . 1 . . 75 . A 53 ASP H . 30684 1 316 . 1 . 1 53 53 ASP HA H 1 4.416 0.003 . 1 . . 329 . A 53 ASP HA . 30684 1 317 . 1 . 1 53 53 ASP HB2 H 1 2.687 0.007 . 2 . . 330 . A 53 ASP HB2 . 30684 1 318 . 1 . 1 53 53 ASP HB3 H 1 2.369 0.013 . 2 . . 331 . A 53 ASP HB3 . 30684 1 319 . 1 . 1 53 53 ASP C C 13 174.972 . . 1 . . 498 . A 53 ASP C . 30684 1 320 . 1 . 1 53 53 ASP CA C 13 55.940 0.0 . 1 . . 142 . A 53 ASP CA . 30684 1 321 . 1 . 1 53 53 ASP CB C 13 42.070 0.0 . 1 . . 141 . A 53 ASP CB . 30684 1 322 . 1 . 1 53 53 ASP N N 15 122.841 0.0 . 1 . . 76 . A 53 ASP N . 30684 1 323 . 1 . 1 54 54 ILE H H 1 8.286 0.008 . 1 . . 87 . A 54 ILE H . 30684 1 324 . 1 . 1 54 54 ILE HA H 1 4.935 0.003 . 1 . . 332 . A 54 ILE HA . 30684 1 325 . 1 . 1 54 54 ILE HB H 1 1.779 0.017 . 1 . . 333 . A 54 ILE HB . 30684 1 326 . 1 . 1 54 54 ILE HG12 H 1 1.595 0.012 . 2 . . 334 . A 54 ILE HG12 . 30684 1 327 . 1 . 1 54 54 ILE HG13 H 1 1.160 0.019 . 2 . . 335 . A 54 ILE HG13 . 30684 1 328 . 1 . 1 54 54 ILE HG21 H 1 0.698 0.017 . 1 . . 588 . A 54 ILE HG21 . 30684 1 329 . 1 . 1 54 54 ILE HG22 H 1 0.698 0.017 . 1 . . 588 . A 54 ILE HG22 . 30684 1 330 . 1 . 1 54 54 ILE HG23 H 1 0.698 0.017 . 1 . . 588 . A 54 ILE HG23 . 30684 1 331 . 1 . 1 54 54 ILE HD11 H 1 0.352 0.002 . 1 . . 651 . A 54 ILE HD11 . 30684 1 332 . 1 . 1 54 54 ILE HD12 H 1 0.352 0.002 . 1 . . 651 . A 54 ILE HD12 . 30684 1 333 . 1 . 1 54 54 ILE HD13 H 1 0.352 0.002 . 1 . . 651 . A 54 ILE HD13 . 30684 1 334 . 1 . 1 54 54 ILE C C 13 174.828 . . 1 . . 499 . A 54 ILE C . 30684 1 335 . 1 . 1 54 54 ILE CA C 13 59.129 0.0 . 1 . . 144 . A 54 ILE CA . 30684 1 336 . 1 . 1 54 54 ILE CB C 13 38.137 . . 1 . . 143 . A 54 ILE CB . 30684 1 337 . 1 . 1 54 54 ILE CG1 C 13 26.800 . . 1 . . 458 . A 54 ILE CG1 . 30684 1 338 . 1 . 1 54 54 ILE CG2 C 13 17.520 0.0 . 1 . . 589 . A 54 ILE CG2 . 30684 1 339 . 1 . 1 54 54 ILE CD1 C 13 14.985 . . 1 . . 652 . A 54 ILE CD1 . 30684 1 340 . 1 . 1 54 54 ILE N N 15 120.609 0.0 . 1 . . 88 . A 54 ILE N . 30684 1 341 . 1 . 1 55 55 ILE H H 1 9.031 0.011 . 1 . . 214 . A 55 ILE H . 30684 1 342 . 1 . 1 55 55 ILE HA H 1 4.146 0.008 . 1 . . 343 . A 55 ILE HA . 30684 1 343 . 1 . 1 55 55 ILE HB H 1 0.869 0.014 . 1 . . 618 . A 55 ILE HB . 30684 1 344 . 1 . 1 55 55 ILE HG12 H 1 1.188 0.011 . 2 . . 620 . A 55 ILE HG12 . 30684 1 345 . 1 . 1 55 55 ILE HG13 H 1 0.402 0.015 . 2 . . 621 . A 55 ILE HG13 . 30684 1 346 . 1 . 1 55 55 ILE HG21 H 1 0.347 0.02 . 1 . . 344 . A 55 ILE HG21 . 30684 1 347 . 1 . 1 55 55 ILE HG22 H 1 0.347 0.02 . 1 . . 344 . A 55 ILE HG22 . 30684 1 348 . 1 . 1 55 55 ILE HG23 H 1 0.347 0.02 . 1 . . 344 . A 55 ILE HG23 . 30684 1 349 . 1 . 1 55 55 ILE HD11 H 1 -0.314 0.011 . 1 . . 345 . A 55 ILE HD11 . 30684 1 350 . 1 . 1 55 55 ILE HD12 H 1 -0.314 0.011 . 1 . . 345 . A 55 ILE HD12 . 30684 1 351 . 1 . 1 55 55 ILE HD13 H 1 -0.314 0.011 . 1 . . 345 . A 55 ILE HD13 . 30684 1 352 . 1 . 1 55 55 ILE C C 13 175.917 . . 1 . . 500 . A 55 ILE C . 30684 1 353 . 1 . 1 55 55 ILE CA C 13 59.760 0.0 . 1 . . 216 . A 55 ILE CA . 30684 1 354 . 1 . 1 55 55 ILE CB C 13 42.516 . . 1 . . 619 . A 55 ILE CB . 30684 1 355 . 1 . 1 55 55 ILE CG1 C 13 27.711 0.006 . 1 . . 459 . A 55 ILE CG1 . 30684 1 356 . 1 . 1 55 55 ILE CG2 C 13 17.447 0.029 . 1 . . 460 . A 55 ILE CG2 . 30684 1 357 . 1 . 1 55 55 ILE CD1 C 13 12.984 0.032 . 1 . . 579 . A 55 ILE CD1 . 30684 1 358 . 1 . 1 55 55 ILE N N 15 126.351 0.0 . 1 . . 215 . A 55 ILE N . 30684 1 359 . 1 . 1 56 56 ASP H H 1 8.070 0.015 . 1 . . 217 . A 56 ASP H . 30684 1 360 . 1 . 1 56 56 ASP HA H 1 4.874 . . 1 . . 346 . A 56 ASP HA . 30684 1 361 . 1 . 1 56 56 ASP HB2 H 1 1.747 0.015 . 2 . . 347 . A 56 ASP HB2 . 30684 1 362 . 1 . 1 56 56 ASP HB3 H 1 0.958 0.015 . 2 . . 565 . A 56 ASP HB3 . 30684 1 363 . 1 . 1 56 56 ASP C C 13 174.800 . . 1 . . 501 . A 56 ASP C . 30684 1 364 . 1 . 1 56 56 ASP CA C 13 54.877 . . 1 . . 202 . A 56 ASP CA . 30684 1 365 . 1 . 1 56 56 ASP CB C 13 41.750 . . 1 . . 209 . A 56 ASP CB . 30684 1 366 . 1 . 1 56 56 ASP N N 15 127.296 0.0 . 1 . . 218 . A 56 ASP N . 30684 1 367 . 1 . 1 57 57 ILE H H 1 8.900 0.02 . 1 . . 210 . A 57 ILE H . 30684 1 368 . 1 . 1 57 57 ILE HA H 1 3.843 0.022 . 1 . . 348 . A 57 ILE HA . 30684 1 369 . 1 . 1 57 57 ILE HB H 1 1.614 0.016 . 1 . . 349 . A 57 ILE HB . 30684 1 370 . 1 . 1 57 57 ILE HG21 H 1 0.727 0.013 . 1 . . 594 . A 57 ILE HG21 . 30684 1 371 . 1 . 1 57 57 ILE HG22 H 1 0.727 0.013 . 1 . . 594 . A 57 ILE HG22 . 30684 1 372 . 1 . 1 57 57 ILE HG23 H 1 0.727 0.013 . 1 . . 594 . A 57 ILE HG23 . 30684 1 373 . 1 . 1 57 57 ILE HD11 H 1 0.940 0.015 . 1 . . 580 . A 57 ILE HD11 . 30684 1 374 . 1 . 1 57 57 ILE HD12 H 1 0.940 0.015 . 1 . . 580 . A 57 ILE HD12 . 30684 1 375 . 1 . 1 57 57 ILE HD13 H 1 0.940 0.015 . 1 . . 580 . A 57 ILE HD13 . 30684 1 376 . 1 . 1 57 57 ILE C C 13 174.656 . . 1 . . 502 . A 57 ILE C . 30684 1 377 . 1 . 1 57 57 ILE CA C 13 64.202 . . 1 . . 213 . A 57 ILE CA . 30684 1 378 . 1 . 1 57 57 ILE CB C 13 38.509 . . 1 . . 212 . A 57 ILE CB . 30684 1 379 . 1 . 1 57 57 ILE CG1 C 13 28.331 . . 1 . . 461 . A 57 ILE CG1 . 30684 1 380 . 1 . 1 57 57 ILE CG2 C 13 19.274 0.0 . 1 . . 595 . A 57 ILE CG2 . 30684 1 381 . 1 . 1 57 57 ILE CD1 C 13 14.888 0.053 . 1 . . 581 . A 57 ILE CD1 . 30684 1 382 . 1 . 1 57 57 ILE N N 15 125.434 0.188 . 1 . . 211 . A 57 ILE N . 30684 1 383 . 1 . 1 58 58 ILE H H 1 9.440 0.012 . 1 . . 207 . A 58 ILE H . 30684 1 384 . 1 . 1 58 58 ILE HA H 1 4.244 0.008 . 1 . . 350 . A 58 ILE HA . 30684 1 385 . 1 . 1 58 58 ILE HB H 1 1.789 0.024 . 1 . . 351 . A 58 ILE HB . 30684 1 386 . 1 . 1 58 58 ILE HG12 H 1 1.212 0.015 . 2 . . 352 . A 58 ILE HG12 . 30684 1 387 . 1 . 1 58 58 ILE HG13 H 1 0.951 . . 2 . . 353 . A 58 ILE HG13 . 30684 1 388 . 1 . 1 58 58 ILE HG21 H 1 0.671 0.017 . 1 . . 586 . A 58 ILE HG21 . 30684 1 389 . 1 . 1 58 58 ILE HG22 H 1 0.671 0.017 . 1 . . 586 . A 58 ILE HG22 . 30684 1 390 . 1 . 1 58 58 ILE HG23 H 1 0.671 0.017 . 1 . . 586 . A 58 ILE HG23 . 30684 1 391 . 1 . 1 58 58 ILE HD11 H 1 0.466 0.004 . 1 . . 631 . A 58 ILE HD11 . 30684 1 392 . 1 . 1 58 58 ILE HD12 H 1 0.466 0.004 . 1 . . 631 . A 58 ILE HD12 . 30684 1 393 . 1 . 1 58 58 ILE HD13 H 1 0.466 0.004 . 1 . . 631 . A 58 ILE HD13 . 30684 1 394 . 1 . 1 58 58 ILE C C 13 175.545 . . 1 . . 503 . A 58 ILE C . 30684 1 395 . 1 . 1 58 58 ILE CA C 13 63.995 . . 1 . . 148 . A 58 ILE CA . 30684 1 396 . 1 . 1 58 58 ILE CB C 13 40.050 . . 1 . . 147 . A 58 ILE CB . 30684 1 397 . 1 . 1 58 58 ILE CG1 C 13 29.627 . . 1 . . 462 . A 58 ILE CG1 . 30684 1 398 . 1 . 1 58 58 ILE CG2 C 13 16.480 0.034 . 1 . . 587 . A 58 ILE CG2 . 30684 1 399 . 1 . 1 58 58 ILE CD1 C 13 15.371 0.01 . 1 . . 632 . A 58 ILE CD1 . 30684 1 400 . 1 . 1 58 58 ILE N N 15 128.265 0.0 . 1 . . 208 . A 58 ILE N . 30684 1 401 . 1 . 1 59 59 CYS H H 1 7.907 0.01 . 1 . . 21 . A 59 CYS H . 30684 1 402 . 1 . 1 59 59 CYS HA H 1 3.861 0.01 . 1 . . 561 . A 59 CYS HA . 30684 1 403 . 1 . 1 59 59 CYS HB2 H 1 2.802 0.002 . 2 . . 629 . A 59 CYS HB2 . 30684 1 404 . 1 . 1 59 59 CYS HB3 H 1 2.783 0.006 . 2 . . 630 . A 59 CYS HB3 . 30684 1 405 . 1 . 1 59 59 CYS C C 13 171.963 . . 1 . . 504 . A 59 CYS C . 30684 1 406 . 1 . 1 59 59 CYS CA C 13 57.327 . . 1 . . 145 . A 59 CYS CA . 30684 1 407 . 1 . 1 59 59 CYS CB C 13 29.825 0.0 . 1 . . 146 . A 59 CYS CB . 30684 1 408 . 1 . 1 59 59 CYS N N 15 115.849 0.0 . 1 . . 22 . A 59 CYS N . 30684 1 409 . 1 . 1 60 60 LYS H H 1 8.384 0.006 . 1 . . 63 . A 60 LYS H . 30684 1 410 . 1 . 1 60 60 LYS HA H 1 3.307 0.014 . 1 . . 354 . A 60 LYS HA . 30684 1 411 . 1 . 1 60 60 LYS HB2 H 1 0.724 0.018 . 2 . . 627 . A 60 LYS HB2 . 30684 1 412 . 1 . 1 60 60 LYS HB3 H 1 0.878 0.007 . 2 . . 628 . A 60 LYS HB3 . 30684 1 413 . 1 . 1 60 60 LYS HG2 H 1 -0.678 0.01 . 2 . . 622 . A 60 LYS HG2 . 30684 1 414 . 1 . 1 60 60 LYS HG3 H 1 0.395 0.012 . 2 . . 624 . A 60 LYS HG3 . 30684 1 415 . 1 . 1 60 60 LYS HD2 H 1 1.056 0.013 . 2 . . 625 . A 60 LYS HD2 . 30684 1 416 . 1 . 1 60 60 LYS HD3 H 1 0.976 0.019 . 2 . . 626 . A 60 LYS HD3 . 30684 1 417 . 1 . 1 60 60 LYS HE2 H 1 2.473 0.006 . 2 . . 355 . A 60 LYS HE2 . 30684 1 418 . 1 . 1 60 60 LYS HE3 H 1 2.185 0.008 . 2 . . 356 . A 60 LYS HE3 . 30684 1 419 . 1 . 1 60 60 LYS C C 13 175.315 . . 1 . . 505 . A 60 LYS C . 30684 1 420 . 1 . 1 60 60 LYS CA C 13 54.084 . . 1 . . 150 . A 60 LYS CA . 30684 1 421 . 1 . 1 60 60 LYS CB C 13 33.270 . . 1 . . 149 . A 60 LYS CB . 30684 1 422 . 1 . 1 60 60 LYS CG C 13 23.979 0.0 . 1 . . 623 . A 60 LYS CG . 30684 1 423 . 1 . 1 60 60 LYS CD C 13 29.590 0.0 . 1 . . 463 . A 60 LYS CD . 30684 1 424 . 1 . 1 60 60 LYS CE C 13 41.879 0.0 . 1 . . 464 . A 60 LYS CE . 30684 1 425 . 1 . 1 60 60 LYS N N 15 124.964 0.0 . 1 . . 64 . A 60 LYS N . 30684 1 426 . 1 . 1 61 61 THR H H 1 6.944 0.01 . 1 . . 9 . A 61 THR H . 30684 1 427 . 1 . 1 61 61 THR HA H 1 3.305 . . 1 . . 566 . A 61 THR HA . 30684 1 428 . 1 . 1 61 61 THR HB H 1 3.305 . . 1 . . 567 . A 61 THR HB . 30684 1 429 . 1 . 1 61 61 THR HG21 H 1 1.386 . . 1 . . 597 . A 61 THR HG21 . 30684 1 430 . 1 . 1 61 61 THR HG22 H 1 1.386 . . 1 . . 597 . A 61 THR HG22 . 30684 1 431 . 1 . 1 61 61 THR HG23 H 1 1.386 . . 1 . . 597 . A 61 THR HG23 . 30684 1 432 . 1 . 1 61 61 THR CA C 13 59.670 . . 1 . . 151 . A 61 THR CA . 30684 1 433 . 1 . 1 61 61 THR CB C 13 69.641 . . 1 . . 152 . A 61 THR CB . 30684 1 434 . 1 . 1 61 61 THR CG2 C 13 19.256 . . 1 . . 598 . A 61 THR CG2 . 30684 1 435 . 1 . 1 61 61 THR N N 15 114.687 0.0 . 1 . . 10 . A 61 THR N . 30684 1 436 . 1 . 1 63 63 MET HA H 1 4.501 . . 1 . . 357 . A 63 MET HA . 30684 1 437 . 1 . 1 63 63 MET HB2 H 1 2.577 . . 2 . . 358 . A 63 MET HB2 . 30684 1 438 . 1 . 1 63 63 MET HB3 H 1 2.552 . . 2 . . 359 . A 63 MET HB3 . 30684 1 439 . 1 . 1 63 63 MET HE1 H 1 2.089 . . 1 . . 575 . A 63 MET HE1 . 30684 1 440 . 1 . 1 63 63 MET HE2 H 1 2.089 . . 1 . . 575 . A 63 MET HE2 . 30684 1 441 . 1 . 1 63 63 MET HE3 H 1 2.089 . . 1 . . 575 . A 63 MET HE3 . 30684 1 442 . 1 . 1 63 63 MET C C 13 176.548 . . 1 . . 531 . A 63 MET C . 30684 1 443 . 1 . 1 63 63 MET CA C 13 55.652 0.007 . 1 . . 205 . A 63 MET CA . 30684 1 444 . 1 . 1 63 63 MET CB C 13 31.811 . . 1 . . 206 . A 63 MET CB . 30684 1 445 . 1 . 1 63 63 MET CG C 13 31.512 . . 1 . . 465 . A 63 MET CG . 30684 1 446 . 1 . 1 63 63 MET CE C 13 17.015 . . 1 . . 576 . A 63 MET CE . 30684 1 447 . 1 . 1 64 64 GLY H H 1 7.829 0.004 . 1 . . 203 . A 64 GLY H . 30684 1 448 . 1 . 1 64 64 GLY HA2 H 1 4.100 . . 2 . . 360 . A 64 GLY HA2 . 30684 1 449 . 1 . 1 64 64 GLY HA3 H 1 3.820 . . 2 . . 361 . A 64 GLY HA3 . 30684 1 450 . 1 . 1 64 64 GLY C C 13 173.137 . . 1 . . 506 . A 64 GLY C . 30684 1 451 . 1 . 1 64 64 GLY CA C 13 45.596 . . 1 . . 155 . A 64 GLY CA . 30684 1 452 . 1 . 1 64 64 GLY N N 15 107.110 0.083 . 1 . . 204 . A 64 GLY N . 30684 1 453 . 1 . 1 65 65 MET H H 1 7.668 0.006 . 1 . . 89 . A 65 MET H . 30684 1 454 . 1 . 1 65 65 MET HA H 1 4.581 0.011 . 1 . . 362 . A 65 MET HA . 30684 1 455 . 1 . 1 65 65 MET HB2 H 1 2.402 0.023 . 2 . . 363 . A 65 MET HB2 . 30684 1 456 . 1 . 1 65 65 MET HB3 H 1 2.159 0.006 . 2 . . 677 . A 65 MET HB3 . 30684 1 457 . 1 . 1 65 65 MET HG2 H 1 1.831 0.007 . 2 . . 364 . A 65 MET HG2 . 30684 1 458 . 1 . 1 65 65 MET HG3 H 1 1.793 . . 2 . . 365 . A 65 MET HG3 . 30684 1 459 . 1 . 1 65 65 MET HE1 H 1 2.310 0.003 . 1 . . 573 . A 65 MET HE1 . 30684 1 460 . 1 . 1 65 65 MET HE2 H 1 2.310 0.003 . 1 . . 573 . A 65 MET HE2 . 30684 1 461 . 1 . 1 65 65 MET HE3 H 1 2.310 0.003 . 1 . . 573 . A 65 MET HE3 . 30684 1 462 . 1 . 1 65 65 MET C C 13 175.602 . . 1 . . 507 . A 65 MET C . 30684 1 463 . 1 . 1 65 65 MET CA C 13 54.684 . . 1 . . 153 . A 65 MET CA . 30684 1 464 . 1 . 1 65 65 MET CB C 13 32.820 . . 1 . . 154 . A 65 MET CB . 30684 1 465 . 1 . 1 65 65 MET CE C 13 18.013 . . 1 . . 574 . A 65 MET CE . 30684 1 466 . 1 . 1 65 65 MET N N 15 118.807 . . 1 . . 90 . A 65 MET N . 30684 1 467 . 1 . 1 66 66 TRP H H 1 8.610 0.012 . 1 . . 57 . A 66 TRP H . 30684 1 468 . 1 . 1 66 66 TRP HA H 1 5.024 0.01 . 1 . . 568 . A 66 TRP HA . 30684 1 469 . 1 . 1 66 66 TRP HB2 H 1 2.789 0.017 . 2 . . 366 . A 66 TRP HB2 . 30684 1 470 . 1 . 1 66 66 TRP HB3 H 1 1.783 0.016 . 2 . . 367 . A 66 TRP HB3 . 30684 1 471 . 1 . 1 66 66 TRP HD1 H 1 7.017 0.02 . 1 . . 534 . A 66 TRP HD1 . 30684 1 472 . 1 . 1 66 66 TRP HE1 H 1 9.863 0.009 . 1 . . 53 . A 66 TRP HE1 . 30684 1 473 . 1 . 1 66 66 TRP HE3 H 1 7.454 0.013 . 1 . . 538 . A 66 TRP HE3 . 30684 1 474 . 1 . 1 66 66 TRP HZ2 H 1 7.156 0.017 . 1 . . 532 . A 66 TRP HZ2 . 30684 1 475 . 1 . 1 66 66 TRP HZ3 H 1 6.893 0.018 . 1 . . 540 . A 66 TRP HZ3 . 30684 1 476 . 1 . 1 66 66 TRP HH2 H 1 7.170 0.016 . 1 . . 536 . A 66 TRP HH2 . 30684 1 477 . 1 . 1 66 66 TRP C C 13 174.370 . . 1 . . 508 . A 66 TRP C . 30684 1 478 . 1 . 1 66 66 TRP CA C 13 54.744 . . 1 . . 156 . A 66 TRP CA . 30684 1 479 . 1 . 1 66 66 TRP CB C 13 31.461 0.0 . 1 . . 157 . A 66 TRP CB . 30684 1 480 . 1 . 1 66 66 TRP CD1 C 13 123.140 0.0 . 1 . . 535 . A 66 TRP CD1 . 30684 1 481 . 1 . 1 66 66 TRP CE3 C 13 120.324 0.0 . 1 . . 539 . A 66 TRP CE3 . 30684 1 482 . 1 . 1 66 66 TRP CZ2 C 13 115.415 . . 1 . . 533 . A 66 TRP CZ2 . 30684 1 483 . 1 . 1 66 66 TRP CZ3 C 13 121.344 . . 1 . . 541 . A 66 TRP CZ3 . 30684 1 484 . 1 . 1 66 66 TRP CH2 C 13 125.195 0.0 . 1 . . 537 . A 66 TRP CH2 . 30684 1 485 . 1 . 1 66 66 TRP N N 15 127.893 0.0 . 1 . . 58 . A 66 TRP N . 30684 1 486 . 1 . 1 66 66 TRP NE1 N 15 127.722 0.0 . 1 . . 54 . A 66 TRP NE1 . 30684 1 487 . 1 . 1 67 67 THR H H 1 8.630 0.009 . 1 . . 25 . A 67 THR H . 30684 1 488 . 1 . 1 67 67 THR HA H 1 5.374 0.009 . 1 . . 368 . A 67 THR HA . 30684 1 489 . 1 . 1 67 67 THR HB H 1 3.871 0.004 . 1 . . 369 . A 67 THR HB . 30684 1 490 . 1 . 1 67 67 THR HG21 H 1 1.152 0.01 . 1 . . 601 . A 67 THR HG21 . 30684 1 491 . 1 . 1 67 67 THR HG22 H 1 1.152 0.01 . 1 . . 601 . A 67 THR HG22 . 30684 1 492 . 1 . 1 67 67 THR HG23 H 1 1.152 0.01 . 1 . . 601 . A 67 THR HG23 . 30684 1 493 . 1 . 1 67 67 THR C C 13 175.717 . . 1 . . 509 . A 67 THR C . 30684 1 494 . 1 . 1 67 67 THR CA C 13 61.292 0.0 . 1 . . 158 . A 67 THR CA . 30684 1 495 . 1 . 1 67 67 THR CB C 13 70.901 0.06 . 1 . . 159 . A 67 THR CB . 30684 1 496 . 1 . 1 67 67 THR CG2 C 13 22.161 0.007 . 1 . . 602 . A 67 THR CG2 . 30684 1 497 . 1 . 1 67 67 THR N N 15 114.302 0.0 . 1 . . 26 . A 67 THR N . 30684 1 498 . 1 . 1 68 68 GLY H H 1 9.687 0.017 . 1 . . 37 . A 68 GLY H . 30684 1 499 . 1 . 1 68 68 GLY HA2 H 1 4.778 . . 2 . . 370 . A 68 GLY HA2 . 30684 1 500 . 1 . 1 68 68 GLY HA3 H 1 3.913 0.008 . 2 . . 371 . A 68 GLY HA3 . 30684 1 501 . 1 . 1 68 68 GLY C C 13 168.209 . . 1 . . 510 . A 68 GLY C . 30684 1 502 . 1 . 1 68 68 GLY CA C 13 46.215 . . 1 . . 160 . A 68 GLY CA . 30684 1 503 . 1 . 1 68 68 GLY N N 15 113.917 0.0 . 1 . . 38 . A 68 GLY N . 30684 1 504 . 1 . 1 69 69 MET H H 1 9.362 0.007 . 1 . . 41 . A 69 MET H . 30684 1 505 . 1 . 1 69 69 MET HA H 1 5.580 0.015 . 1 . . 372 . A 69 MET HA . 30684 1 506 . 1 . 1 69 69 MET HB2 H 1 2.472 0.014 . 2 . . 373 . A 69 MET HB2 . 30684 1 507 . 1 . 1 69 69 MET HB3 H 1 2.241 0.026 . 2 . . 374 . A 69 MET HB3 . 30684 1 508 . 1 . 1 69 69 MET HG2 H 1 1.779 . . 2 . . 375 . A 69 MET HG2 . 30684 1 509 . 1 . 1 69 69 MET HG3 H 1 1.786 . . 2 . . 376 . A 69 MET HG3 . 30684 1 510 . 1 . 1 69 69 MET HE1 H 1 1.937 . . 1 . . 577 . A 69 MET HE1 . 30684 1 511 . 1 . 1 69 69 MET HE2 H 1 1.937 . . 1 . . 577 . A 69 MET HE2 . 30684 1 512 . 1 . 1 69 69 MET HE3 H 1 1.937 . . 1 . . 577 . A 69 MET HE3 . 30684 1 513 . 1 . 1 69 69 MET C C 13 174.083 . . 1 . . 512 . A 69 MET C . 30684 1 514 . 1 . 1 69 69 MET CA C 13 53.963 0.0 . 1 . . 162 . A 69 MET CA . 30684 1 515 . 1 . 1 69 69 MET CB C 13 37.505 . . 1 . . 161 . A 69 MET CB . 30684 1 516 . 1 . 1 69 69 MET CG C 13 31.630 . . 1 . . 466 . A 69 MET CG . 30684 1 517 . 1 . 1 69 69 MET CE C 13 17.015 . . 1 . . 578 . A 69 MET CE . 30684 1 518 . 1 . 1 69 69 MET N N 15 119.922 0.0 . 1 . . 42 . A 69 MET N . 30684 1 519 . 1 . 1 70 70 LEU H H 1 9.070 0.016 . 1 . . 55 . A 70 LEU H . 30684 1 520 . 1 . 1 70 70 LEU HA H 1 4.708 . . 1 . . 377 . A 70 LEU HA . 30684 1 521 . 1 . 1 70 70 LEU HB2 H 1 1.737 0.018 . 2 . . 378 . A 70 LEU HB2 . 30684 1 522 . 1 . 1 70 70 LEU HB3 H 1 1.166 0.018 . 2 . . 379 . A 70 LEU HB3 . 30684 1 523 . 1 . 1 70 70 LEU HD11 H 1 0.829 0.012 . 2 . . 380 . A 70 LEU HD11 . 30684 1 524 . 1 . 1 70 70 LEU HD12 H 1 0.829 0.012 . 2 . . 380 . A 70 LEU HD12 . 30684 1 525 . 1 . 1 70 70 LEU HD13 H 1 0.829 0.012 . 2 . . 380 . A 70 LEU HD13 . 30684 1 526 . 1 . 1 70 70 LEU HD21 H 1 0.875 0.017 . 2 . . 654 . A 70 LEU HD21 . 30684 1 527 . 1 . 1 70 70 LEU HD22 H 1 0.875 0.017 . 2 . . 654 . A 70 LEU HD22 . 30684 1 528 . 1 . 1 70 70 LEU HD23 H 1 0.875 0.017 . 2 . . 654 . A 70 LEU HD23 . 30684 1 529 . 1 . 1 70 70 LEU C C 13 176.032 . . 1 . . 530 . A 70 LEU C . 30684 1 530 . 1 . 1 70 70 LEU CA C 13 54.114 . . 1 . . 228 . A 70 LEU CA . 30684 1 531 . 1 . 1 70 70 LEU CB C 13 46.843 0.045 . 1 . . 163 . A 70 LEU CB . 30684 1 532 . 1 . 1 70 70 LEU CG C 13 27.153 . . 1 . . 467 . A 70 LEU CG . 30684 1 533 . 1 . 1 70 70 LEU CD1 C 13 23.744 0.071 . 2 . . 653 . A 70 LEU CD1 . 30684 1 534 . 1 . 1 70 70 LEU CD2 C 13 22.495 0.008 . 2 . . 655 . A 70 LEU CD2 . 30684 1 535 . 1 . 1 70 70 LEU N N 15 129.125 . . 1 . . 56 . A 70 LEU N . 30684 1 536 . 1 . 1 71 71 ASN H H 1 9.810 0.008 . 1 . . 226 . A 71 ASN H . 30684 1 537 . 1 . 1 71 71 ASN HA H 1 4.370 0.017 . 1 . . 381 . A 71 ASN HA . 30684 1 538 . 1 . 1 71 71 ASN HB2 H 1 2.972 0.014 . 2 . . 382 . A 71 ASN HB2 . 30684 1 539 . 1 . 1 71 71 ASN HB3 H 1 2.727 0.014 . 2 . . 383 . A 71 ASN HB3 . 30684 1 540 . 1 . 1 71 71 ASN HD21 H 1 7.662 0.004 . 1 . . 637 . A 71 ASN HD21 . 30684 1 541 . 1 . 1 71 71 ASN HD22 H 1 7.132 0.007 . 1 . . 639 . A 71 ASN HD22 . 30684 1 542 . 1 . 1 71 71 ASN C C 13 174.570 . . 1 . . 511 . A 71 ASN C . 30684 1 543 . 1 . 1 71 71 ASN CA C 13 54.662 . . 1 . . 225 . A 71 ASN CA . 30684 1 544 . 1 . 1 71 71 ASN CB C 13 37.489 . . 1 . . 229 . A 71 ASN CB . 30684 1 545 . 1 . 1 71 71 ASN N N 15 129.131 . . 1 . . 227 . A 71 ASN N . 30684 1 546 . 1 . 1 71 71 ASN ND2 N 15 114.009 0.014 . 1 . . 638 . A 71 ASN ND2 . 30684 1 547 . 1 . 1 72 72 ASN H H 1 8.971 0.007 . 1 . . 223 . A 72 ASN H . 30684 1 548 . 1 . 1 72 72 ASN HA H 1 4.417 0.011 . 1 . . 384 . A 72 ASN HA . 30684 1 549 . 1 . 1 72 72 ASN HB2 H 1 3.072 0.009 . 2 . . 643 . A 72 ASN HB2 . 30684 1 550 . 1 . 1 72 72 ASN HB3 H 1 3.038 0.01 . 2 . . 644 . A 72 ASN HB3 . 30684 1 551 . 1 . 1 72 72 ASN HD21 H 1 7.495 0.002 . 1 . . 640 . A 72 ASN HD21 . 30684 1 552 . 1 . 1 72 72 ASN HD22 H 1 6.878 0.002 . 1 . . 642 . A 72 ASN HD22 . 30684 1 553 . 1 . 1 72 72 ASN C C 13 173.481 . . 1 . . 513 . A 72 ASN C . 30684 1 554 . 1 . 1 72 72 ASN CA C 13 55.209 0.0 . 1 . . 221 . A 72 ASN CA . 30684 1 555 . 1 . 1 72 72 ASN CB C 13 38.035 . . 1 . . 222 . A 72 ASN CB . 30684 1 556 . 1 . 1 72 72 ASN N N 15 109.223 0.039 . 1 . . 224 . A 72 ASN N . 30684 1 557 . 1 . 1 72 72 ASN ND2 N 15 112.352 0.011 . 1 . . 641 . A 72 ASN ND2 . 30684 1 558 . 1 . 1 73 73 LYS H H 1 7.833 0.011 . 1 . . 219 . A 73 LYS H . 30684 1 559 . 1 . 1 73 73 LYS HA H 1 4.684 . . 1 . . 385 . A 73 LYS HA . 30684 1 560 . 1 . 1 73 73 LYS HB2 H 1 1.459 0.016 . 2 . . 392 . A 73 LYS HB2 . 30684 1 561 . 1 . 1 73 73 LYS HB3 H 1 1.411 0.02 . 2 . . 393 . A 73 LYS HB3 . 30684 1 562 . 1 . 1 73 73 LYS HG2 H 1 1.782 . . 2 . . 390 . A 73 LYS HG2 . 30684 1 563 . 1 . 1 73 73 LYS HG3 H 1 1.738 . . 2 . . 391 . A 73 LYS HG3 . 30684 1 564 . 1 . 1 73 73 LYS HD2 H 1 1.889 . . 1 . . 388 . A 73 LYS HD2 . 30684 1 565 . 1 . 1 73 73 LYS HD3 H 1 1.889 . . 1 . . 389 . A 73 LYS HD3 . 30684 1 566 . 1 . 1 73 73 LYS HE2 H 1 3.053 . . 1 . . 386 . A 73 LYS HE2 . 30684 1 567 . 1 . 1 73 73 LYS HE3 H 1 3.053 . . 1 . . 387 . A 73 LYS HE3 . 30684 1 568 . 1 . 1 73 73 LYS C C 13 174.427 . . 1 . . 514 . A 73 LYS C . 30684 1 569 . 1 . 1 73 73 LYS CA C 13 55.013 . . 1 . . 168 . A 73 LYS CA . 30684 1 570 . 1 . 1 73 73 LYS CB C 13 35.012 . . 1 . . 167 . A 73 LYS CB . 30684 1 571 . 1 . 1 73 73 LYS CG C 13 24.797 . . 1 . . 469 . A 73 LYS CG . 30684 1 572 . 1 . 1 73 73 LYS CD C 13 28.920 . . 1 . . 468 . A 73 LYS CD . 30684 1 573 . 1 . 1 73 73 LYS CE C 13 42.468 . . 1 . . 470 . A 73 LYS CE . 30684 1 574 . 1 . 1 73 73 LYS N N 15 120.920 0.0 . 1 . . 220 . A 73 LYS N . 30684 1 575 . 1 . 1 74 74 VAL H H 1 8.542 0.014 . 1 . . 67 . A 74 VAL H . 30684 1 576 . 1 . 1 74 74 VAL HA H 1 4.998 0.007 . 1 . . 394 . A 74 VAL HA . 30684 1 577 . 1 . 1 74 74 VAL HB H 1 1.861 0.011 . 1 . . 395 . A 74 VAL HB . 30684 1 578 . 1 . 1 74 74 VAL HG11 H 1 0.727 0.017 . 2 . . 607 . A 74 VAL HG11 . 30684 1 579 . 1 . 1 74 74 VAL HG12 H 1 0.727 0.017 . 2 . . 607 . A 74 VAL HG12 . 30684 1 580 . 1 . 1 74 74 VAL HG13 H 1 0.727 0.017 . 2 . . 607 . A 74 VAL HG13 . 30684 1 581 . 1 . 1 74 74 VAL HG21 H 1 0.694 0.004 . 2 . . 614 . A 74 VAL HG21 . 30684 1 582 . 1 . 1 74 74 VAL HG22 H 1 0.694 0.004 . 2 . . 614 . A 74 VAL HG22 . 30684 1 583 . 1 . 1 74 74 VAL HG23 H 1 0.694 0.004 . 2 . . 614 . A 74 VAL HG23 . 30684 1 584 . 1 . 1 74 74 VAL C C 13 176.748 . . 1 . . 515 . A 74 VAL C . 30684 1 585 . 1 . 1 74 74 VAL CA C 13 60.751 . . 1 . . 164 . A 74 VAL CA . 30684 1 586 . 1 . 1 74 74 VAL CB C 13 32.920 . . 1 . . 165 . A 74 VAL CB . 30684 1 587 . 1 . 1 74 74 VAL CG2 C 13 21.320 0.014 . 1 . . 615 . A 74 VAL CG2 . 30684 1 588 . 1 . 1 74 74 VAL N N 15 123.828 . . 1 . . 68 . A 74 VAL N . 30684 1 589 . 1 . 1 75 75 GLY H H 1 8.971 0.014 . 1 . . 39 . A 75 GLY H . 30684 1 590 . 1 . 1 75 75 GLY HA2 H 1 4.387 0.006 . 2 . . 396 . A 75 GLY HA2 . 30684 1 591 . 1 . 1 75 75 GLY HA3 H 1 3.977 0.008 . 2 . . 397 . A 75 GLY HA3 . 30684 1 592 . 1 . 1 75 75 GLY C C 13 171.561 . . 1 . . 516 . A 75 GLY C . 30684 1 593 . 1 . 1 75 75 GLY CA C 13 45.578 0.106 . 1 . . 166 . A 75 GLY CA . 30684 1 594 . 1 . 1 75 75 GLY N N 15 112.916 0.0 . 1 . . 40 . A 75 GLY N . 30684 1 595 . 1 . 1 76 76 ASN H H 1 8.895 0.013 . 1 . . 234 . A 76 ASN H . 30684 1 596 . 1 . 1 76 76 ASN HA H 1 6.156 0.01 . 1 . . 398 . A 76 ASN HA . 30684 1 597 . 1 . 1 76 76 ASN HB2 H 1 2.830 0.015 . 2 . . 236 . A 76 ASN HB2 . 30684 1 598 . 1 . 1 76 76 ASN HB3 H 1 2.699 0.023 . 2 . . 237 . A 76 ASN HB3 . 30684 1 599 . 1 . 1 76 76 ASN HD21 H 1 7.531 0.007 . 1 . . 230 . A 76 ASN HD21 . 30684 1 600 . 1 . 1 76 76 ASN HD22 H 1 6.953 0.004 . 1 . . 232 . A 76 ASN HD22 . 30684 1 601 . 1 . 1 76 76 ASN C C 13 176.691 . . 1 . . 517 . A 76 ASN C . 30684 1 602 . 1 . 1 76 76 ASN CA C 13 52.054 0.032 . 1 . . 673 . A 76 ASN CA . 30684 1 603 . 1 . 1 76 76 ASN CB C 13 41.015 0.04 . 1 . . 233 . A 76 ASN CB . 30684 1 604 . 1 . 1 76 76 ASN N N 15 116.497 0.0 . 1 . . 235 . A 76 ASN N . 30684 1 605 . 1 . 1 76 76 ASN ND2 N 15 112.165 0.01 . 1 . . 231 . A 76 ASN ND2 . 30684 1 606 . 1 . 1 77 77 PHE H H 1 9.134 0.012 . 1 . . 33 . A 77 PHE H . 30684 1 607 . 1 . 1 77 77 PHE HA H 1 5.078 0.007 . 1 . . 674 . A 77 PHE HA . 30684 1 608 . 1 . 1 77 77 PHE HB2 H 1 3.096 0.017 . 2 . . 399 . A 77 PHE HB2 . 30684 1 609 . 1 . 1 77 77 PHE HB3 H 1 2.734 0.01 . 2 . . 400 . A 77 PHE HB3 . 30684 1 610 . 1 . 1 77 77 PHE HD1 H 1 6.913 0.014 . 1 . . 550 . A 77 PHE HD1 . 30684 1 611 . 1 . 1 77 77 PHE HD2 H 1 6.913 0.014 . 1 . . 550 . A 77 PHE HD2 . 30684 1 612 . 1 . 1 77 77 PHE HE1 H 1 7.333 0.001 . 1 . . 569 . A 77 PHE HE1 . 30684 1 613 . 1 . 1 77 77 PHE HE2 H 1 7.333 0.001 . 1 . . 569 . A 77 PHE HE2 . 30684 1 614 . 1 . 1 77 77 PHE C C 13 171.676 . . 1 . . 518 . A 77 PHE C . 30684 1 615 . 1 . 1 77 77 PHE CA C 13 56.378 . . 1 . . 169 . A 77 PHE CA . 30684 1 616 . 1 . 1 77 77 PHE CB C 13 40.973 0.036 . 1 . . 170 . A 77 PHE CB . 30684 1 617 . 1 . 1 77 77 PHE CD1 C 13 130.370 0.0 . 1 . . 551 . A 77 PHE CD1 . 30684 1 618 . 1 . 1 77 77 PHE CD2 C 13 130.370 0.0 . 1 . . 551 . A 77 PHE CD2 . 30684 1 619 . 1 . 1 77 77 PHE N N 15 117.747 0.0 . 1 . . 34 . A 77 PHE N . 30684 1 620 . 1 . 1 78 78 LYS H H 1 8.569 0.014 . 1 . . 85 . A 78 LYS H . 30684 1 621 . 1 . 1 78 78 LYS HA H 1 4.527 0.005 . 1 . . 401 . A 78 LYS HA . 30684 1 622 . 1 . 1 78 78 LYS HB2 H 1 1.108 . . 2 . . 408 . A 78 LYS HB2 . 30684 1 623 . 1 . 1 78 78 LYS HB3 H 1 1.078 . . 2 . . 409 . A 78 LYS HB3 . 30684 1 624 . 1 . 1 78 78 LYS HG2 H 1 1.330 0.013 . 2 . . 406 . A 78 LYS HG2 . 30684 1 625 . 1 . 1 78 78 LYS HG3 H 1 1.285 . . 2 . . 407 . A 78 LYS HG3 . 30684 1 626 . 1 . 1 78 78 LYS HD2 H 1 1.373 . . 1 . . 404 . A 78 LYS HD2 . 30684 1 627 . 1 . 1 78 78 LYS HD3 H 1 1.373 . . 1 . . 405 . A 78 LYS HD3 . 30684 1 628 . 1 . 1 78 78 LYS HE2 H 1 2.759 . . 1 . . 402 . A 78 LYS HE2 . 30684 1 629 . 1 . 1 78 78 LYS HE3 H 1 2.759 . . 1 . . 403 . A 78 LYS HE3 . 30684 1 630 . 1 . 1 78 78 LYS C C 13 177.665 . . 1 . . 519 . A 78 LYS C . 30684 1 631 . 1 . 1 78 78 LYS CA C 13 55.616 0.073 . 1 . . 171 . A 78 LYS CA . 30684 1 632 . 1 . 1 78 78 LYS CB C 13 34.147 0.051 . 1 . . 172 . A 78 LYS CB . 30684 1 633 . 1 . 1 78 78 LYS CG C 13 25.858 . . 1 . . 472 . A 78 LYS CG . 30684 1 634 . 1 . 1 78 78 LYS CD C 13 29.392 . . 1 . . 471 . A 78 LYS CD . 30684 1 635 . 1 . 1 78 78 LYS CE C 13 42.232 . . 1 . . 473 . A 78 LYS CE . 30684 1 636 . 1 . 1 78 78 LYS N N 15 120.416 0.023 . 1 . . 86 . A 78 LYS N . 30684 1 637 . 1 . 1 79 79 PHE H H 1 7.589 0.009 . 1 . . 15 . A 79 PHE H . 30684 1 638 . 1 . 1 79 79 PHE HA H 1 3.546 0.014 . 1 . . 560 . A 79 PHE HA . 30684 1 639 . 1 . 1 79 79 PHE HB2 H 1 1.835 0.013 . 2 . . 410 . A 79 PHE HB2 . 30684 1 640 . 1 . 1 79 79 PHE HB3 H 1 1.144 0.02 . 2 . . 411 . A 79 PHE HB3 . 30684 1 641 . 1 . 1 79 79 PHE HD1 H 1 6.678 0.01 . 1 . . 552 . A 79 PHE HD1 . 30684 1 642 . 1 . 1 79 79 PHE HD2 H 1 6.678 0.01 . 1 . . 552 . A 79 PHE HD2 . 30684 1 643 . 1 . 1 79 79 PHE HE1 H 1 7.239 0.014 . 1 . . 676 . A 79 PHE HE1 . 30684 1 644 . 1 . 1 79 79 PHE HE2 H 1 7.239 0.014 . 1 . . 676 . A 79 PHE HE2 . 30684 1 645 . 1 . 1 79 79 PHE C C 13 176.032 . . 1 . . 520 . A 79 PHE C . 30684 1 646 . 1 . 1 79 79 PHE CA C 13 58.884 0.015 . 1 . . 174 . A 79 PHE CA . 30684 1 647 . 1 . 1 79 79 PHE CB C 13 36.511 0.016 . 1 . . 173 . A 79 PHE CB . 30684 1 648 . 1 . 1 79 79 PHE CD1 C 13 132.120 . . 1 . . 553 . A 79 PHE CD1 . 30684 1 649 . 1 . 1 79 79 PHE CD2 C 13 132.120 . . 1 . . 553 . A 79 PHE CD2 . 30684 1 650 . 1 . 1 79 79 PHE CE1 C 13 132.006 . . 1 . . 656 . A 79 PHE CE1 . 30684 1 651 . 1 . 1 79 79 PHE CE2 C 13 132.006 . . 1 . . 656 . A 79 PHE CE2 . 30684 1 652 . 1 . 1 79 79 PHE N N 15 121.502 . . 1 . . 16 . A 79 PHE N . 30684 1 653 . 1 . 1 80 80 ILE H H 1 6.103 0.012 . 1 . . 1 . A 80 ILE H . 30684 1 654 . 1 . 1 80 80 ILE HA H 1 3.836 0.009 . 1 . . 412 . A 80 ILE HA . 30684 1 655 . 1 . 1 80 80 ILE HB H 1 1.628 0.009 . 1 . . 636 . A 80 ILE HB . 30684 1 656 . 1 . 1 80 80 ILE HG12 H 1 0.174 0.013 . 2 . . 633 . A 80 ILE HG12 . 30684 1 657 . 1 . 1 80 80 ILE HG13 H 1 0.342 0.002 . 2 . . 635 . A 80 ILE HG13 . 30684 1 658 . 1 . 1 80 80 ILE HG21 H 1 0.400 0.015 . 1 . . 582 . A 80 ILE HG21 . 30684 1 659 . 1 . 1 80 80 ILE HG22 H 1 0.400 0.015 . 1 . . 582 . A 80 ILE HG22 . 30684 1 660 . 1 . 1 80 80 ILE HG23 H 1 0.400 0.015 . 1 . . 582 . A 80 ILE HG23 . 30684 1 661 . 1 . 1 80 80 ILE HD11 H 1 0.486 0.017 . 1 . . 645 . A 80 ILE HD11 . 30684 1 662 . 1 . 1 80 80 ILE HD12 H 1 0.486 0.017 . 1 . . 645 . A 80 ILE HD12 . 30684 1 663 . 1 . 1 80 80 ILE HD13 H 1 0.486 0.017 . 1 . . 645 . A 80 ILE HD13 . 30684 1 664 . 1 . 1 80 80 ILE C C 13 175.745 . . 1 . . 521 . A 80 ILE C . 30684 1 665 . 1 . 1 80 80 ILE CA C 13 62.553 0.0 . 1 . . 175 . A 80 ILE CA . 30684 1 666 . 1 . 1 80 80 ILE CB C 13 37.780 . . 1 . . 176 . A 80 ILE CB . 30684 1 667 . 1 . 1 80 80 ILE CG1 C 13 25.932 0.0 . 1 . . 634 . A 80 ILE CG1 . 30684 1 668 . 1 . 1 80 80 ILE CG2 C 13 17.683 0.0 . 1 . . 583 . A 80 ILE CG2 . 30684 1 669 . 1 . 1 80 80 ILE CD1 C 13 13.928 0.0 . 1 . . 646 . A 80 ILE CD1 . 30684 1 670 . 1 . 1 80 80 ILE N N 15 111.106 0.0 . 1 . . 2 . A 80 ILE N . 30684 1 671 . 1 . 1 81 81 TYR H H 1 6.857 0.009 . 1 . . 11 . A 81 TYR H . 30684 1 672 . 1 . 1 81 81 TYR HA H 1 4.420 0.011 . 1 . . 413 . A 81 TYR HA . 30684 1 673 . 1 . 1 81 81 TYR HB2 H 1 3.642 0.021 . 2 . . 414 . A 81 TYR HB2 . 30684 1 674 . 1 . 1 81 81 TYR HB3 H 1 2.464 0.012 . 2 . . 415 . A 81 TYR HB3 . 30684 1 675 . 1 . 1 81 81 TYR HD1 H 1 6.925 0.013 . 1 . . 546 . A 81 TYR HD1 . 30684 1 676 . 1 . 1 81 81 TYR HD2 H 1 6.925 0.013 . 1 . . 546 . A 81 TYR HD2 . 30684 1 677 . 1 . 1 81 81 TYR HE1 H 1 6.439 0.01 . 1 . . 542 . A 81 TYR HE1 . 30684 1 678 . 1 . 1 81 81 TYR HE2 H 1 6.439 0.01 . 1 . . 542 . A 81 TYR HE2 . 30684 1 679 . 1 . 1 81 81 TYR C C 13 174.456 . . 1 . . 522 . A 81 TYR C . 30684 1 680 . 1 . 1 81 81 TYR CA C 13 57.128 0.108 . 1 . . 177 . A 81 TYR CA . 30684 1 681 . 1 . 1 81 81 TYR CB C 13 39.257 0.0 . 1 . . 178 . A 81 TYR CB . 30684 1 682 . 1 . 1 81 81 TYR CD1 C 13 132.539 0.0 . 1 . . 547 . A 81 TYR CD1 . 30684 1 683 . 1 . 1 81 81 TYR CD2 C 13 132.539 0.0 . 1 . . 547 . A 81 TYR CD2 . 30684 1 684 . 1 . 1 81 81 TYR CE1 C 13 118.117 0.0 . 1 . . 543 . A 81 TYR CE1 . 30684 1 685 . 1 . 1 81 81 TYR CE2 C 13 118.117 0.0 . 1 . . 543 . A 81 TYR CE2 . 30684 1 686 . 1 . 1 81 81 TYR N N 15 117.074 0.0 . 1 . . 12 . A 81 TYR N . 30684 1 687 . 1 . 1 82 82 VAL H H 1 7.330 0.01 . 1 . . 3 . A 82 VAL H . 30684 1 688 . 1 . 1 82 82 VAL HA H 1 4.960 0.004 . 1 . . 416 . A 82 VAL HA . 30684 1 689 . 1 . 1 82 82 VAL HB H 1 1.811 0.014 . 1 . . 417 . A 82 VAL HB . 30684 1 690 . 1 . 1 82 82 VAL HG11 H 1 0.582 0.013 . 2 . . 418 . A 82 VAL HG11 . 30684 1 691 . 1 . 1 82 82 VAL HG12 H 1 0.582 0.013 . 2 . . 418 . A 82 VAL HG12 . 30684 1 692 . 1 . 1 82 82 VAL HG13 H 1 0.582 0.013 . 2 . . 418 . A 82 VAL HG13 . 30684 1 693 . 1 . 1 82 82 VAL HG21 H 1 0.793 0.02 . 2 . . 592 . A 82 VAL HG21 . 30684 1 694 . 1 . 1 82 82 VAL HG22 H 1 0.793 0.02 . 2 . . 592 . A 82 VAL HG22 . 30684 1 695 . 1 . 1 82 82 VAL HG23 H 1 0.793 0.02 . 2 . . 592 . A 82 VAL HG23 . 30684 1 696 . 1 . 1 82 82 VAL C C 13 173.453 . . 1 . . 527 . A 82 VAL C . 30684 1 697 . 1 . 1 82 82 VAL CA C 13 57.928 0.0 . 1 . . 179 . A 82 VAL CA . 30684 1 698 . 1 . 1 82 82 VAL CB C 13 34.922 . . 1 . . 180 . A 82 VAL CB . 30684 1 699 . 1 . 1 82 82 VAL CG1 C 13 20.956 . . 2 . . 474 . A 82 VAL CG1 . 30684 1 700 . 1 . 1 82 82 VAL CG2 C 13 18.635 0.0 . 2 . . 593 . A 82 VAL CG2 . 30684 1 701 . 1 . 1 82 82 VAL N N 15 108.526 0.0 . 1 . . 4 . A 82 VAL N . 30684 1 702 . 1 . 1 83 83 ASP H H 1 8.625 0.01 . 1 . . 27 . A 83 ASP H . 30684 1 703 . 1 . 1 83 83 ASP HA H 1 5.222 0.007 . 1 . . 419 . A 83 ASP HA . 30684 1 704 . 1 . 1 83 83 ASP HB2 H 1 2.657 0.012 . 2 . . 420 . A 83 ASP HB2 . 30684 1 705 . 1 . 1 83 83 ASP HB3 H 1 2.543 0.016 . 2 . . 421 . A 83 ASP HB3 . 30684 1 706 . 1 . 1 83 83 ASP C C 13 175.975 . . 1 . . 526 . A 83 ASP C . 30684 1 707 . 1 . 1 83 83 ASP CA C 13 53.303 . . 1 . . 122 . A 83 ASP CA . 30684 1 708 . 1 . 1 83 83 ASP CB C 13 43.854 0.046 . 1 . . 181 . A 83 ASP CB . 30684 1 709 . 1 . 1 83 83 ASP N N 15 116.843 0.0 . 1 . . 28 . A 83 ASP N . 30684 1 710 . 1 . 1 84 84 VAL H H 1 9.287 0.014 . 1 . . 47 . A 84 VAL H . 30684 1 711 . 1 . 1 84 84 VAL HA H 1 4.174 0.011 . 1 . . 422 . A 84 VAL HA . 30684 1 712 . 1 . 1 84 84 VAL HB H 1 2.181 0.016 . 1 . . 423 . A 84 VAL HB . 30684 1 713 . 1 . 1 84 84 VAL HG11 H 1 1.305 0.015 . 2 . . 424 . A 84 VAL HG11 . 30684 1 714 . 1 . 1 84 84 VAL HG12 H 1 1.305 0.015 . 2 . . 424 . A 84 VAL HG12 . 30684 1 715 . 1 . 1 84 84 VAL HG13 H 1 1.305 0.015 . 2 . . 424 . A 84 VAL HG13 . 30684 1 716 . 1 . 1 84 84 VAL HG21 H 1 1.106 0.025 . 2 . . 603 . A 84 VAL HG21 . 30684 1 717 . 1 . 1 84 84 VAL HG22 H 1 1.106 0.025 . 2 . . 603 . A 84 VAL HG22 . 30684 1 718 . 1 . 1 84 84 VAL HG23 H 1 1.106 0.025 . 2 . . 603 . A 84 VAL HG23 . 30684 1 719 . 1 . 1 84 84 VAL C C 13 176.720 . . 1 . . 525 . A 84 VAL C . 30684 1 720 . 1 . 1 84 84 VAL CA C 13 64.715 . . 1 . . 183 . A 84 VAL CA . 30684 1 721 . 1 . 1 84 84 VAL CB C 13 31.679 . . 1 . . 182 . A 84 VAL CB . 30684 1 722 . 1 . 1 84 84 VAL CG1 C 13 22.687 . . 2 . . 475 . A 84 VAL CG1 . 30684 1 723 . 1 . 1 84 84 VAL CG2 C 13 21.862 0.169 . 2 . . 604 . A 84 VAL CG2 . 30684 1 724 . 1 . 1 84 84 VAL N N 15 124.680 0.0 . 1 . . 48 . A 84 VAL N . 30684 1 725 . 1 . 1 85 85 ILE H H 1 8.694 0.009 . 1 . . 65 . A 85 ILE H . 30684 1 726 . 1 . 1 85 85 ILE HA H 1 4.453 0.007 . 1 . . 425 . A 85 ILE HA . 30684 1 727 . 1 . 1 85 85 ILE HB H 1 1.933 0.013 . 1 . . 426 . A 85 ILE HB . 30684 1 728 . 1 . 1 85 85 ILE HG12 H 1 1.409 0.016 . 2 . . 427 . A 85 ILE HG12 . 30684 1 729 . 1 . 1 85 85 ILE HG13 H 1 1.384 0.004 . 2 . . 428 . A 85 ILE HG13 . 30684 1 730 . 1 . 1 85 85 ILE HG21 H 1 0.899 0.023 . 1 . . 590 . A 85 ILE HG21 . 30684 1 731 . 1 . 1 85 85 ILE HG22 H 1 0.899 0.023 . 1 . . 590 . A 85 ILE HG22 . 30684 1 732 . 1 . 1 85 85 ILE HG23 H 1 0.899 0.023 . 1 . . 590 . A 85 ILE HG23 . 30684 1 733 . 1 . 1 85 85 ILE HD11 H 1 0.780 0.017 . 1 . . 647 . A 85 ILE HD11 . 30684 1 734 . 1 . 1 85 85 ILE HD12 H 1 0.780 0.017 . 1 . . 647 . A 85 ILE HD12 . 30684 1 735 . 1 . 1 85 85 ILE HD13 H 1 0.780 0.017 . 1 . . 647 . A 85 ILE HD13 . 30684 1 736 . 1 . 1 85 85 ILE C C 13 175.831 . . 1 . . 524 . A 85 ILE C . 30684 1 737 . 1 . 1 85 85 ILE CA C 13 61.422 0.014 . 1 . . 185 . A 85 ILE CA . 30684 1 738 . 1 . 1 85 85 ILE CB C 13 39.247 . . 1 . . 184 . A 85 ILE CB . 30684 1 739 . 1 . 1 85 85 ILE CG1 C 13 26.896 0.017 . 1 . . 443 . A 85 ILE CG1 . 30684 1 740 . 1 . 1 85 85 ILE CG2 C 13 17.868 . . 1 . . 591 . A 85 ILE CG2 . 30684 1 741 . 1 . 1 85 85 ILE CD1 C 13 13.946 0.019 . 1 . . 648 . A 85 ILE CD1 . 30684 1 742 . 1 . 1 85 85 ILE N N 15 125.218 . . 1 . . 66 . A 85 ILE N . 30684 1 743 . 1 . 1 86 86 SER H H 1 8.298 . . 1 . . 91 . A 86 SER H . 30684 1 744 . 1 . 1 86 86 SER HA H 1 4.595 0.002 . 1 . . 429 . A 86 SER HA . 30684 1 745 . 1 . 1 86 86 SER HB2 H 1 3.937 . . 2 . . 430 . A 86 SER HB2 . 30684 1 746 . 1 . 1 86 86 SER HB3 H 1 3.849 . . 2 . . 431 . A 86 SER HB3 . 30684 1 747 . 1 . 1 86 86 SER C C 13 173.137 . . 1 . . 523 . A 86 SER C . 30684 1 748 . 1 . 1 86 86 SER CA C 13 58.589 . . 1 . . 187 . A 86 SER CA . 30684 1 749 . 1 . 1 86 86 SER CB C 13 63.874 . . 1 . . 186 . A 86 SER CB . 30684 1 750 . 1 . 1 86 86 SER N N 15 119.257 . . 1 . . 92 . A 86 SER N . 30684 1 751 . 1 . 1 87 87 GLU H H 1 8.084 0.004 . 1 . . 59 . A 87 GLU H . 30684 1 752 . 1 . 1 87 87 GLU HA H 1 3.933 . . 1 . . 570 . A 87 GLU HA . 30684 1 753 . 1 . 1 87 87 GLU HB2 H 1 2.147 . . 2 . . 571 . A 87 GLU HB2 . 30684 1 754 . 1 . 1 87 87 GLU HB3 H 1 1.864 . . 2 . . 572 . A 87 GLU HB3 . 30684 1 755 . 1 . 1 87 87 GLU CA C 13 57.387 . . 1 . . 189 . A 87 GLU CA . 30684 1 756 . 1 . 1 87 87 GLU CB C 13 31.318 . . 1 . . 188 . A 87 GLU CB . 30684 1 757 . 1 . 1 87 87 GLU N N 15 127.482 . . 1 . . 60 . A 87 GLU N . 30684 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 30684 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; REMARK File written by CcpNmrFormat converter. DATA X_AXIS 1H 1 306 10.496ppm 5.997ppm DATA Y_AXIS 15N 1 512 133.877ppm 106.778ppm VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d 1 56.272 377.387 2.000 2.000 9.681 113.917 497.762 1216.189 5.773 4.065 51.069 13.099 55 57 376 378 4.180156e+04 0.000000e+00 2.728675e+05 0.00000 1 68.H;68.N 0 0 0 2 157.741 474.678 2.000 2.000 8.184 108.757 1395.330 1529.723 2.465 4.056 21.803 13.070 156 158 473 475 2.656283e+04 0.000000e+00 1.604906e+05 0.00000 1 21.H;21.N 0 0 0 3 215.491 479.034 2.000 2.000 7.332 108.526 1906.164 1543.762 3.080 4.551 27.240 14.665 214 216 478 480 7.077577e+04 0.000000e+00 5.174355e+05 0.00000 1 82.H;82.N 0 0 0 4 298.363 430.389 2.000 2.000 6.110 111.106 2639.226 1386.995 2.552 4.101 22.572 13.217 297 299 429 431 6.480519e+04 0.000000e+00 4.126471e+05 0.00000 1 80.H;80.N 0 0 0 5 195.262 468.869 2.000 2.000 7.631 109.065 1727.228 1511.005 2.523 4.200 22.320 13.535 194 196 467 469 5.761330e+04 0.000000e+00 3.546678e+05 0.00000 1 29.H;29.N 0 0 0 6 93.140 338.181 2.000 2.000 9.137 115.996 823.888 1089.840 3.229 5.856 28.559 18.871 92 94 337 339 5.907686e+04 0.000000e+00 4.286613e+05 0.00000 1 28.H;28.N 0 0 0 7 104.560 361.414 2.000 2.000 8.969 114.764 924.901 1164.714 2.811 4.052 24.865 13.058 103 105 360 362 8.587589e+04 0.000000e+00 5.606190e+05 0.00000 1 52.H;52.N 0 0 0 8 109.454 328.742 2.000 2.000 8.897 116.497 968.192 1059.422 3.220 4.257 28.479 13.719 108 110 327 329 6.175407e+04 0.000000e+00 4.402469e+05 0.00000 1 76.H;76.N 0 0 0 9 127.725 322.207 2.000 2.000 8.627 116.843 1129.812 1038.364 2.746 4.031 24.290 12.990 126 128 321 323 8.627598e+04 0.000000e+00 5.509562e+05 0.00000 1 83.H;83.N 0 0 0 10 127.072 370.127 2.000 2.000 8.637 114.302 1124.039 1192.791 2.806 5.410 24.823 17.436 126 128 369 371 5.362804e+04 0.000000e+00 3.730234e+05 0.00000 1 67.H;67.N 0 0 0 11 102.602 396.265 2.000 2.000 8.998 112.916 907.584 1277.024 4.755 5.335 42.060 17.192 101 103 395 397 3.751632e+04 0.000000e+00 2.904784e+05 0.00000 1 75.H;75.N 0 0 0 12 164.919 383.196 2.000 2.000 8.078 113.609 1458.823 1234.908 2.859 4.623 25.291 14.899 163 165 382 384 7.196247e+04 0.000000e+00 4.786496e+05 0.00000 1 44.H;44.N 0 0 0 13 212.881 390.456 2.000 2.000 7.371 113.224 1883.076 1258.306 3.038 4.967 26.872 16.006 211 213 389 391 5.557497e+04 0.000000e+00 3.852925e+05 0.00000 1 42.H;42.N 0 0 0 14 241.919 362.866 2.000 2.000 6.943 114.687 2139.936 1169.393 2.716 5.326 24.021 17.165 240 242 361 363 6.114826e+04 0.000000e+00 4.086231e+05 0.00000 1 61.H;61.N 0 0 0 15 247.465 317.851 2.000 2.000 6.861 117.074 2188.999 1024.325 3.038 4.713 26.872 15.189 246 248 316 318 5.710049e+04 0.000000e+00 4.233989e+05 0.00000 1 81.H;81.N 0 0 0 16 231.805 228.547 2.000 2.000 7.092 121.810 2050.468 736.529 2.772 4.537 24.518 14.620 230 232 227 229 7.974591e+04 0.000000e+00 5.440614e+05 0.00000 1 35.H;35.N 0 0 0 17 197.546 234.355 2.000 2.000 7.597 121.502 1747.430 755.247 2.617 4.158 23.149 13.399 196 198 233 235 9.339852e+04 0.000000e+00 5.824388e+05 0.00000 1 79.H;79.N 0 0 0 18 196.241 206.766 2.000 2.000 7.616 122.965 1735.886 666.335 2.548 3.859 22.535 12.435 195 197 205 207 1.425359e+05 0.000000e+00 8.993099e+05 0.00000 1 43.H;43.N 0 0 0 19 192.326 285.179 2.000 2.000 7.674 118.807 1701.253 919.034 4.153 5.174 36.733 16.674 191 193 284 286 2.887424e+04 0.000000e+00 2.222757e+05 0.00000 1 65.H;65.N 0 0 0 21 183.843 153.038 2.000 2.000 7.799 125.814 1626.215 493.189 2.742 4.165 24.256 13.421 182 184 152 154 1.023571e+05 0.000000e+00 6.642634e+05 0.00000 1 38.H;38.N 0 0 0 24 129.030 113.831 2.000 2.000 8.608 127.893 1141.356 366.839 2.697 4.556 23.861 14.683 128 130 112 114 7.055181e+04 0.000000e+00 4.640947e+05 0.00000 1 66.H;66.N 0 0 0 25 97.382 90.598 2.000 2.000 9.075 129.125 861.407 291.965 3.085 6.431 27.288 20.726 96 98 89 91 4.295796e+04 0.000000e+00 3.261071e+05 0.00000 1 70.H;70.N 0 0 0 26 73.890 47.035 2.000 2.000 9.421 131.436 653.610 151.577 2.604 4.253 23.031 13.707 72 74 46 48 7.794398e+04 0.000000e+00 4.988760e+05 0.00000 1 33.H;33.N 0 0 0 27 43.419 117.065 2.000 2.000 9.871 127.722 384.066 377.261 2.651 3.616 23.449 11.654 42 44 116 118 1.170179e+05 0.000000e+00 7.369201e+05 0.00000 1 66.HE1;66.NE1 0 0 0 28 100.374 142.918 2.000 2.000 9.031 126.351 887.874 460.575 3.021 3.978 26.723 12.820 99 101 141 143 8.103757e+04 0.000000e+00 5.435939e+05 0.00000 1 55.H;55.N 0 0 0 31 89.679 157.398 2.000 2.000 9.188 125.583 793.269 507.240 2.714 4.062 24.010 13.090 88 90 156 158 1.062120e+05 0.000000e+00 6.804785e+05 0.00000 1 50.H;50.N 0 0 0 32 109.279 163.749 2.000 2.000 8.899 125.246 966.648 527.708 2.928 4.129 25.901 13.305 108 110 162 164 7.920698e+04 0.000000e+00 5.259027e+05 0.00000 1 34.H;34.N 0 0 0 33 82.327 174.420 2.000 2.000 9.297 124.680 728.238 562.095 2.718 4.213 24.040 13.577 81 83 173 175 9.109636e+04 0.000000e+00 5.937538e+05 0.00000 1 84.H;84.N 0 0 0 34 87.766 195.721 2.000 2.000 9.217 123.551 776.349 630.742 2.780 5.450 24.590 17.565 86 88 194 196 6.750516e+04 0.000000e+00 4.579350e+05 0.00000 1 31.H;31.N 0 0 0 35 122.858 164.272 2.000 2.000 8.699 125.218 1086.758 529.391 3.037 4.048 26.867 13.045 121 123 163 165 8.167096e+04 0.000000e+00 5.445289e+05 0.00000 1 85.H;85.N 0 0 0 36 144.375 169.070 2.000 2.000 8.382 124.964 1277.090 544.855 2.943 6.418 26.036 20.684 143 145 168 170 5.159722e+04 0.000000e+00 3.688605e+05 0.00000 1 60.H;60.N 0 0 0 38 133.602 190.486 2.000 2.000 8.540 123.828 1181.800 613.870 2.741 8.893 24.245 28.660 132 134 189 191 5.646592e+04 0.000000e+00 3.803618e+05 0.00000 1 74.H;74.N 0 0 0 40 150.081 202.217 2.000 2.000 8.297 123.206 1327.572 651.677 2.901 4.231 25.662 13.637 149 151 201 203 1.016359e+05 0.000000e+00 6.700382e+05 0.00000 1 48.H;48.N 0 0 0 42 164.679 220.163 2.000 2.000 8.082 122.255 1456.699 709.509 2.425 3.881 21.449 12.507 163 165 219 221 1.301515e+05 0.000000e+00 7.807261e+05 0.00000 1 36.H;36.N 0 0 0 43 119.310 252.810 2.000 2.000 8.751 120.523 1055.377 814.721 2.907 4.222 25.718 13.605 118 120 251 253 3.762150e+04 0.000000e+00 2.509820e+05 0.00000 1 27.H;27.N 0 0 0 44 118.964 268.903 2.000 2.000 8.756 119.670 1052.317 866.583 2.757 4.739 24.385 15.271 117 119 267 269 8.368700e+04 0.000000e+00 5.482478e+05 0.00000 1 30.H;30.N 0 0 0 45 127.039 219.058 2.000 2.000 8.637 122.313 1123.750 705.950 2.625 4.002 23.223 12.897 126 128 218 220 9.590895e+04 0.000000e+00 5.938664e+05 0.00000 1 47.H;47.N 0 0 0 46 127.881 241.483 2.000 2.000 8.625 121.124 1131.198 778.215 2.407 4.003 21.287 12.900 126 128 240 242 1.283857e+05 0.000000e+00 7.647322e+05 0.00000 1 51.H;51.N 0 0 0 47 136.287 209.104 2.000 2.000 8.501 122.841 1205.551 673.871 2.427 3.913 21.464 12.611 135 137 208 210 1.190590e+05 0.000000e+00 7.265702e+05 0.00000 1 53.H;53.N 0 0 0 48 132.259 255.209 2.000 2.000 8.560 120.396 1169.924 822.450 3.172 4.246 28.057 13.684 131 133 254 256 1.333929e+05 0.000000e+00 9.064115e+05 0.00000 1 78.H;78.N 0 0 0 49 135.694 262.209 2.000 2.000 8.510 120.025 1200.307 845.011 2.892 4.088 25.577 13.175 134 136 261 263 8.564671e+04 0.000000e+00 5.622660e+05 0.00000 1 49.H;49.N 0 0 0 50 98.369 282.337 2.000 2.000 9.060 118.957 870.137 909.874 2.608 4.494 23.073 14.483 97 99 281 283 9.229062e+04 0.000000e+00 5.998215e+05 0.00000 1 40.H;40.N 0 0 0 52 78.278 264.138 2.000 2.000 9.357 119.922 692.418 851.226 2.798 6.350 24.749 20.463 77 79 263 265 4.106912e+04 0.000000e+00 2.804646e+05 0.00000 1 69.H;69.N 0 0 0 54 150.819 251.195 2.000 2.000 8.286 120.609 1334.094 809.515 2.765 4.084 24.459 13.161 149 151 250 252 1.094776e+05 0.000000e+00 7.026136e+05 0.00000 1 54.H;54.N 0 0 0 57 150.027 276.688 2.000 2.000 8.298 119.257 1327.094 891.669 7.653 5.511 67.698 17.761 149 151 275 277 3.461330e+04 0.000000e+00 2.527709e+05 0.00000 1 86.H;86.N 0 0 0 58 154.033 277.938 2.000 2.000 8.239 119.191 1362.527 895.698 2.757 3.933 24.391 12.675 153 155 276 278 1.026175e+05 0.000000e+00 6.447077e+05 0.00000 1 37.H;37.N 0 0 0 60 180.980 245.326 2.000 2.000 7.842 120.920 1600.893 790.601 2.670 6.215 23.619 20.028 179 181 244 246 7.575066e+04 0.000000e+00 5.039671e+05 0.00000 1 73.H;73.N 0 0 0 62 93.416 305.158 2.000 2.000 9.133 117.747 826.325 983.419 2.631 3.998 23.274 12.883 92 94 304 306 8.920291e+04 0.000000e+00 5.729877e+05 0.00000 1 77.H;77.N 0 0 0 63 168.935 318.053 2.000 2.000 8.019 117.063 1494.346 1024.975 2.541 3.954 22.476 12.741 167 169 317 319 1.367884e+05 0.000000e+00 8.338669e+05 0.00000 1 46.H;46.N 0 0 0 64 176.439 340.954 2.000 2.000 7.909 115.849 1560.725 1098.776 2.666 4.896 23.581 15.777 175 177 339 341 6.885371e+04 0.000000e+00 4.608693e+05 0.00000 1 59.H;59.N 0 0 0 65 88.994 225.855 2.000 2.000 9.198 121.953 787.208 727.853 2.825 4.033 24.988 12.996 87 89 224 226 8.988047e+04 0.000000e+00 5.857968e+05 0.00000 1 32.H;32.N 0 0 0 68 104.025 466.299 2.000 2.000 8.977 109.202 920.171 1502.720 3.092 6.511 27.355 20.983 103 105 465 467 5.786534e+04 0.000000e+00 4.207750e+05 0.00000 1 72.H;72.N 0 0 0 69 72.484 106.824 2.000 2.000 9.442 128.265 641.166 344.258 7.525 3.984 66.566 12.838 71 73 105 107 2.241370e+04 0.000000e+00 1.715674e+05 0.00000 1 58.H;58.N 0 0 0 72 132.967 254.334 2.000 2.000 8.550 120.442 1176.184 819.631 3.527 5.061 31.194 16.309 131 133 253 255 9.545794e+04 0.000000e+00 7.160708e+05 0.00000 1 45.H;45.N 0 0 0 76 181.549 507.319 2.000 2.000 7.833 107.026 1605.927 1634.914 5.040 7.994 44.579 25.761 180 182 506 508 6.910975e+03 0.000000e+00 5.546784e+04 0.00000 1 64.H;64.N 0 0 0 80 109.521 156.658 2.000 2.000 8.896 125.622 968.786 504.856 2.773 4.360 24.531 14.051 108 110 155 157 3.399529e+04 0.000000e+00 2.273885e+05 0.00000 1 57.H;57.N 0 0 0 82 164.608 121.585 2.000 2.000 8.083 127.482 1456.069 391.828 2.580 4.059 22.820 13.081 163 165 120 122 1.849916e+05 0.000000e+00 1.178537e+06 0.00000 1 87.H;87.N 0 0 0 83 166.093 125.094 2.000 2.000 8.061 127.296 1469.206 403.134 2.775 7.683 24.548 24.760 165 167 124 126 5.538271e+04 0.000000e+00 4.050055e+05 0.00000 1 56.H;56.N 0 0 0 84 47.724 90.495 2.000 2.000 9.807 129.131 422.154 291.634 4.486 6.665 39.686 21.480 46 48 89 91 9.701065e+03 0.000000e+00 7.477209e+04 0.00000 1 71.H;71.N 0 0 0 92 202.062 410.724 2.000 2.000 7.531 112.149 1787.371 1323.621 2.588 4.436 22.892 14.297 201 203 409 411 8.687495e+04 0.000000e+00 5.562956e+05 0.00000 1 76.HD21;76.ND2 0 0 0 94 240.975 410.310 2.000 2.000 6.957 112.171 2131.583 1322.288 2.664 4.174 23.562 13.452 239 241 409 411 8.443848e+04 0.000000e+00 5.295190e+05 0.00000 1 76.HD22;76.ND2 0 0 0 95 193.016 375.910 2.000 2.000 7.664 113.995 1707.359 1211.429 2.422 4.115 21.423 13.261 192 194 374 376 1.127375e+05 0.000000e+00 6.801960e+05 0.00000 1 71.HD21;71.ND2 0 0 0 96 229.330 375.910 2.000 2.000 7.128 113.995 2028.578 1211.429 2.369 4.145 20.953 13.359 228 230 374 376 1.438988e+05 0.000000e+00 8.709134e+05 0.00000 1 71.HD22;71.ND2 0 0 0 97 204.384 406.477 2.000 2.000 7.496 112.374 1807.915 1309.936 2.617 5.521 23.148 17.791 203 205 405 407 8.008496e+04 0.000000e+00 5.425701e+05 0.00000 1 72.HD21;72.ND2 0 0 0 98 246.382 407.004 2.000 2.000 6.877 112.346 2179.411 1311.634 2.721 5.075 24.071 16.355 245 247 406 408 8.429947e+04 0.000000e+00 5.749298e+05 0.00000 1 72.HD22;72.ND2 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . aliased 2706.776 Hz . . . 120 . . 30684 1 2 . . N 15 N . aliased 1650 Hz . . . 4.76 . . 30684 1 stop_ save_