data_53722 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53722 _Entry.Title ; Solution NMR assignments of the human CD7 ectodomain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-04-15 _Entry.Accession_date 2026-04-15 _Entry.Last_release_date 2026-04-15 _Entry.Original_release_date 2026-04-15 _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 'Solution NMR assignments of the human CD7 ectodomain' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Uri Miles . Z. . . 53722 2 Hongwei Wu . . . . 53722 3 Andrew Mcshan . C. . . 53722 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53722 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 319 53722 '15N chemical shifts' 104 53722 '1H chemical shifts' 104 53722 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-04-30 . original BMRB . 53722 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53723 'Solution assignment of CD7opt bound to K12 (SECTM1)' 53722 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53722 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A structural basis for T cell co-stimulation by the CD7 immunoreceptor and stimulatory ligand K12 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Uri Miles . Z. . . 53722 1 2 Hongwei Wu . . . . 53722 1 3 Andrew Mcshan . C. . . 53722 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53722 _Assembly.ID 1 _Assembly.Name 'CD7 ectodomain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'CD7 ecto' 1 $entity_1 . . yes native no no . . . 53722 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 117 117 SG . . . . . . . . . . . . 53722 1 2 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 89 89 SG . . . . . . . . . . . . 53722 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53722 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AQEVQQSPHCTTVPVGASVN ITCSTSGGLRGIYLRQLGPQ PQDIIYYEDGVVPTTDRRFR GRIDFSGSQDNLTITMHRLQ LSDTGTYTCQAITEVNVYGS GTLVLVTEEQSQGWHRCSDA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 120 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 53722 1 2 . GLN . 53722 1 3 . GLU . 53722 1 4 . VAL . 53722 1 5 . GLN . 53722 1 6 . GLN . 53722 1 7 . SER . 53722 1 8 . PRO . 53722 1 9 . HIS . 53722 1 10 . CYS . 53722 1 11 . THR . 53722 1 12 . THR . 53722 1 13 . VAL . 53722 1 14 . PRO . 53722 1 15 . VAL . 53722 1 16 . GLY . 53722 1 17 . ALA . 53722 1 18 . SER . 53722 1 19 . VAL . 53722 1 20 . ASN . 53722 1 21 . ILE . 53722 1 22 . THR . 53722 1 23 . CYS . 53722 1 24 . SER . 53722 1 25 . THR . 53722 1 26 . SER . 53722 1 27 . GLY . 53722 1 28 . GLY . 53722 1 29 . LEU . 53722 1 30 . ARG . 53722 1 31 . GLY . 53722 1 32 . ILE . 53722 1 33 . TYR . 53722 1 34 . LEU . 53722 1 35 . ARG . 53722 1 36 . GLN . 53722 1 37 . LEU . 53722 1 38 . GLY . 53722 1 39 . PRO . 53722 1 40 . GLN . 53722 1 41 . PRO . 53722 1 42 . GLN . 53722 1 43 . ASP . 53722 1 44 . ILE . 53722 1 45 . ILE . 53722 1 46 . TYR . 53722 1 47 . TYR . 53722 1 48 . GLU . 53722 1 49 . ASP . 53722 1 50 . GLY . 53722 1 51 . VAL . 53722 1 52 . VAL . 53722 1 53 . PRO . 53722 1 54 . THR . 53722 1 55 . THR . 53722 1 56 . ASP . 53722 1 57 . ARG . 53722 1 58 . ARG . 53722 1 59 . PHE . 53722 1 60 . ARG . 53722 1 61 . GLY . 53722 1 62 . ARG . 53722 1 63 . ILE . 53722 1 64 . ASP . 53722 1 65 . PHE . 53722 1 66 . SER . 53722 1 67 . GLY . 53722 1 68 . SER . 53722 1 69 . GLN . 53722 1 70 . ASP . 53722 1 71 . ASN . 53722 1 72 . LEU . 53722 1 73 . THR . 53722 1 74 . ILE . 53722 1 75 . THR . 53722 1 76 . MET . 53722 1 77 . HIS . 53722 1 78 . ARG . 53722 1 79 . LEU . 53722 1 80 . GLN . 53722 1 81 . LEU . 53722 1 82 . SER . 53722 1 83 . ASP . 53722 1 84 . THR . 53722 1 85 . GLY . 53722 1 86 . THR . 53722 1 87 . TYR . 53722 1 88 . THR . 53722 1 89 . CYS . 53722 1 90 . GLN . 53722 1 91 . ALA . 53722 1 92 . ILE . 53722 1 93 . THR . 53722 1 94 . GLU . 53722 1 95 . VAL . 53722 1 96 . ASN . 53722 1 97 . VAL . 53722 1 98 . TYR . 53722 1 99 . GLY . 53722 1 100 . SER . 53722 1 101 . GLY . 53722 1 102 . THR . 53722 1 103 . LEU . 53722 1 104 . VAL . 53722 1 105 . LEU . 53722 1 106 . VAL . 53722 1 107 . THR . 53722 1 108 . GLU . 53722 1 109 . GLU . 53722 1 110 . GLN . 53722 1 111 . SER . 53722 1 112 . GLN . 53722 1 113 . GLY . 53722 1 114 . TRP . 53722 1 115 . HIS . 53722 1 116 . ARG . 53722 1 117 . CYS . 53722 1 118 . SER . 53722 1 119 . ASP . 53722 1 120 . ALA . 53722 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 . ALA 1 1 53722 1 . GLN 2 2 53722 1 . GLU 3 3 53722 1 . VAL 4 4 53722 1 . GLN 5 5 53722 1 . GLN 6 6 53722 1 . SER 7 7 53722 1 . PRO 8 8 53722 1 . HIS 9 9 53722 1 . CYS 10 10 53722 1 . THR 11 11 53722 1 . THR 12 12 53722 1 . VAL 13 13 53722 1 . PRO 14 14 53722 1 . VAL 15 15 53722 1 . GLY 16 16 53722 1 . ALA 17 17 53722 1 . SER 18 18 53722 1 . VAL 19 19 53722 1 . ASN 20 20 53722 1 . ILE 21 21 53722 1 . THR 22 22 53722 1 . CYS 23 23 53722 1 . SER 24 24 53722 1 . THR 25 25 53722 1 . SER 26 26 53722 1 . GLY 27 27 53722 1 . GLY 28 28 53722 1 . LEU 29 29 53722 1 . ARG 30 30 53722 1 . GLY 31 31 53722 1 . ILE 32 32 53722 1 . TYR 33 33 53722 1 . LEU 34 34 53722 1 . ARG 35 35 53722 1 . GLN 36 36 53722 1 . LEU 37 37 53722 1 . GLY 38 38 53722 1 . PRO 39 39 53722 1 . GLN 40 40 53722 1 . PRO 41 41 53722 1 . GLN 42 42 53722 1 . ASP 43 43 53722 1 . ILE 44 44 53722 1 . ILE 45 45 53722 1 . TYR 46 46 53722 1 . TYR 47 47 53722 1 . GLU 48 48 53722 1 . ASP 49 49 53722 1 . GLY 50 50 53722 1 . VAL 51 51 53722 1 . VAL 52 52 53722 1 . PRO 53 53 53722 1 . THR 54 54 53722 1 . THR 55 55 53722 1 . ASP 56 56 53722 1 . ARG 57 57 53722 1 . ARG 58 58 53722 1 . PHE 59 59 53722 1 . ARG 60 60 53722 1 . GLY 61 61 53722 1 . ARG 62 62 53722 1 . ILE 63 63 53722 1 . ASP 64 64 53722 1 . PHE 65 65 53722 1 . SER 66 66 53722 1 . GLY 67 67 53722 1 . SER 68 68 53722 1 . GLN 69 69 53722 1 . ASP 70 70 53722 1 . ASN 71 71 53722 1 . LEU 72 72 53722 1 . THR 73 73 53722 1 . ILE 74 74 53722 1 . THR 75 75 53722 1 . MET 76 76 53722 1 . HIS 77 77 53722 1 . ARG 78 78 53722 1 . LEU 79 79 53722 1 . GLN 80 80 53722 1 . LEU 81 81 53722 1 . SER 82 82 53722 1 . ASP 83 83 53722 1 . THR 84 84 53722 1 . GLY 85 85 53722 1 . THR 86 86 53722 1 . TYR 87 87 53722 1 . THR 88 88 53722 1 . CYS 89 89 53722 1 . GLN 90 90 53722 1 . ALA 91 91 53722 1 . ILE 92 92 53722 1 . THR 93 93 53722 1 . GLU 94 94 53722 1 . VAL 95 95 53722 1 . ASN 96 96 53722 1 . VAL 97 97 53722 1 . TYR 98 98 53722 1 . GLY 99 99 53722 1 . SER 100 100 53722 1 . GLY 101 101 53722 1 . THR 102 102 53722 1 . LEU 103 103 53722 1 . VAL 104 104 53722 1 . LEU 105 105 53722 1 . VAL 106 106 53722 1 . THR 107 107 53722 1 . GLU 108 108 53722 1 . GLU 109 109 53722 1 . GLN 110 110 53722 1 . SER 111 111 53722 1 . GLN 112 112 53722 1 . GLY 113 113 53722 1 . TRP 114 114 53722 1 . HIS 115 115 53722 1 . ARG 116 116 53722 1 . CYS 117 117 53722 1 . SER 118 118 53722 1 . ASP 119 119 53722 1 . ALA 120 120 53722 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53722 _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 . . . . . . . . . . . . . 53722 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53722 _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' . . . Escherichia coli BL21(DE3) . . plasmid . . 'pET 22b(+)' . . . 53722 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53722 _Sample.ID 1 _Sample.Name 'CD7 ecto' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.45 mM protein sample dissolved in 20mM NaPO4 (pH = 6.5), 100 mM NaCl, 0.02% w/v NaN3, 1 mM EDTA, 10% D2O, 1X Roche protease inhibitor ; _Sample.Aggregate_sample_number 1 _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 'CD7 ectodomain' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.45 . . mM . . . . 53722 1 2 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 53722 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53722 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 53722 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 53722 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53722 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'CD7 ectodomain' _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' 120 . mM 53722 1 pH 6.5 . pH 53722 1 pressure 1 . atm 53722 1 temperature 298.15 . K 53722 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53722 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53722 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53722 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53722 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53722 _Software.ID 3 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53722 3 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 53722 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE III 800' _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53722 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53722 1 2 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53722 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53722 1 4 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53722 1 5 '3D CBCANH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53722 1 6 '3D 1H-15N NOESY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53722 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 53722 _Computing_platform.ID 1 _Computing_platform.Name NMRbox _Computing_platform.Reference_ID . _Computing_platform.Site . _Computing_platform.Site_reference_ID . _Computing_platform.Details 'Used to run NMR-FAM sparky and NMRpipe' 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 53722 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shift reference' _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 water protons . . . . ppm 4.696 internal indirect 1 . . . . . 53722 1 H 1 water protons . . . . ppm 4.696 internal direct 1 . . . . . 53722 1 N 15 water protons . . . . ppm 4.696 internal indirect 1 . . . . . 53722 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 53722 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chem shift list 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53722 1 2 '3D HNCO' . . . 53722 1 3 '3D HNCA' . . . 53722 1 4 '3D CBCA(CO)NH' . . . 53722 1 5 '3D CBCANH' . . . 53722 1 6 '3D 1H-15N NOESY' . . . 53722 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 53722 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 4 4 VAL C C 13 177.011 . . . . . . . . 4 V C . 53722 1 2 . 1 . 1 4 4 VAL CA C 13 65.034 . . . . . . . . 4 V CA . 53722 1 3 . 1 . 1 4 4 VAL CB C 13 31.652 . . . . . . . . 4 V CB . 53722 1 4 . 1 . 1 5 5 GLN H H 1 7.753 . . . . . . . . 5 Q HN . 53722 1 5 . 1 . 1 5 5 GLN CA C 13 52.734 . . . . . . . . 5 Q CA . 53722 1 6 . 1 . 1 5 5 GLN CB C 13 28.901 . . . . . . . . 5 Q CB . 53722 1 7 . 1 . 1 5 5 GLN N N 15 115.083 . . . . . . . . 5 Q N . 53722 1 8 . 1 . 1 8 8 PRO C C 13 175.611 . . . . . . . . 8 P C . 53722 1 9 . 1 . 1 8 8 PRO CA C 13 62.661 . . . . . . . . 8 P CA . 53722 1 10 . 1 . 1 9 9 HIS H H 1 9.253 . . . . . . . . 9 H HN . 53722 1 11 . 1 . 1 9 9 HIS C C 13 176.380 . . . . . . . . 9 H C . 53722 1 12 . 1 . 1 9 9 HIS CA C 13 57.126 . . . . . . . . 9 H CA . 53722 1 13 . 1 . 1 9 9 HIS CB C 13 29.058 . . . . . . . . 9 H CB . 53722 1 14 . 1 . 1 9 9 HIS N N 15 117.256 . . . . . . . . 9 H N . 53722 1 15 . 1 . 1 10 10 CYS H H 1 7.919 . . . . . . . . 10 C HN . 53722 1 16 . 1 . 1 10 10 CYS C C 13 172.006 . . . . . . . . 10 C C . 53722 1 17 . 1 . 1 10 10 CYS CA C 13 55.313 . . . . . . . . 10 C CA . 53722 1 18 . 1 . 1 10 10 CYS CB C 13 38.878 . . . . . . . . 10 C CB . 53722 1 19 . 1 . 1 10 10 CYS N N 15 120.924 . . . . . . . . 10 C N . 53722 1 20 . 1 . 1 11 11 THR H H 1 9.295 . . . . . . . . 11 T HN . 53722 1 21 . 1 . 1 11 11 THR C C 13 170.296 . . . . . . . . 11 T C . 53722 1 22 . 1 . 1 11 11 THR CA C 13 61.827 . . . . . . . . 11 T CA . 53722 1 23 . 1 . 1 11 11 THR CB C 13 69.789 . . . . . . . . 11 T CB . 53722 1 24 . 1 . 1 11 11 THR N N 15 125.464 . . . . . . . . 11 T N . 53722 1 25 . 1 . 1 12 12 THR H H 1 7.887 . . . . . . . . 12 T HN . 53722 1 26 . 1 . 1 12 12 THR C C 13 174.604 . . . . . . . . 12 T C . 53722 1 27 . 1 . 1 12 12 THR CA C 13 58.781 . . . . . . . . 12 T CA . 53722 1 28 . 1 . 1 12 12 THR CB C 13 70.056 . . . . . . . . 12 T CB . 53722 1 29 . 1 . 1 12 12 THR N N 15 120.001 . . . . . . . . 12 T N . 53722 1 30 . 1 . 1 13 13 VAL H H 1 8.842 . . . . . . . . 13 V HN . 53722 1 31 . 1 . 1 13 13 VAL CA C 13 56.926 . . . . . . . . 13 V CA . 53722 1 32 . 1 . 1 13 13 VAL CB C 13 34.222 . . . . . . . . 13 V CB . 53722 1 33 . 1 . 1 13 13 VAL N N 15 119.584 . . . . . . . . 13 V N . 53722 1 34 . 1 . 1 14 14 PRO C C 13 176.327 . . . . . . . . 14 P C . 53722 1 35 . 1 . 1 14 14 PRO CA C 13 60.685 . . . . . . . . 14 P CA . 53722 1 36 . 1 . 1 14 14 PRO CB C 13 32.387 . . . . . . . . 14 P CB . 53722 1 37 . 1 . 1 15 15 VAL H H 1 7.432 . . . . . . . . 15 V HN . 53722 1 38 . 1 . 1 15 15 VAL C C 13 177.867 . . . . . . . . 15 V C . 53722 1 39 . 1 . 1 15 15 VAL CA C 13 64.024 . . . . . . . . 15 V CA . 53722 1 40 . 1 . 1 15 15 VAL CB C 13 32.392 . . . . . . . . 15 V CB . 53722 1 41 . 1 . 1 15 15 VAL N N 15 117.035 . . . . . . . . 15 V N . 53722 1 42 . 1 . 1 16 16 GLY H H 1 9.973 . . . . . . . . 16 G HN . 53722 1 43 . 1 . 1 16 16 GLY C C 13 174.601 . . . . . . . . 16 G C . 53722 1 44 . 1 . 1 16 16 GLY CA C 13 44.650 . . . . . . . . 16 G CA . 53722 1 45 . 1 . 1 16 16 GLY N N 15 116.010 . . . . . . . . 16 G N . 53722 1 46 . 1 . 1 17 17 ALA H H 1 7.958 . . . . . . . . 17 A HN . 53722 1 47 . 1 . 1 17 17 ALA C C 13 175.137 . . . . . . . . 17 A C . 53722 1 48 . 1 . 1 17 17 ALA CA C 13 52.178 . . . . . . . . 17 A CA . 53722 1 49 . 1 . 1 17 17 ALA CB C 13 20.560 . . . . . . . . 17 A CB . 53722 1 50 . 1 . 1 17 17 ALA N N 15 124.919 . . . . . . . . 17 A N . 53722 1 51 . 1 . 1 18 18 SER H H 1 7.949 . . . . . . . . 18 S HN . 53722 1 52 . 1 . 1 18 18 SER C C 13 173.493 . . . . . . . . 18 S C . 53722 1 53 . 1 . 1 18 18 SER CA C 13 57.333 . . . . . . . . 18 S CA . 53722 1 54 . 1 . 1 18 18 SER CB C 13 64.410 . . . . . . . . 18 S CB . 53722 1 55 . 1 . 1 18 18 SER N N 15 111.302 . . . . . . . . 18 S N . 53722 1 56 . 1 . 1 19 19 VAL H H 1 8.551 . . . . . . . . 19 V HN . 53722 1 57 . 1 . 1 19 19 VAL C C 13 172.394 . . . . . . . . 19 V C . 53722 1 58 . 1 . 1 19 19 VAL CA C 13 60.402 . . . . . . . . 19 V CA . 53722 1 59 . 1 . 1 19 19 VAL CB C 13 36.566 . . . . . . . . 19 V CB . 53722 1 60 . 1 . 1 19 19 VAL N N 15 118.428 . . . . . . . . 19 V N . 53722 1 61 . 1 . 1 20 20 ASN H H 1 7.905 . . . . . . . . 20 N HN . 53722 1 62 . 1 . 1 20 20 ASN C C 13 174.415 . . . . . . . . 20 N C . 53722 1 63 . 1 . 1 20 20 ASN CA C 13 51.338 . . . . . . . . 20 N CA . 53722 1 64 . 1 . 1 20 20 ASN CB C 13 40.783 . . . . . . . . 20 N CB . 53722 1 65 . 1 . 1 20 20 ASN N N 15 121.579 . . . . . . . . 20 N N . 53722 1 66 . 1 . 1 21 21 ILE H H 1 9.147 . . . . . . . . 21 I HN . 53722 1 67 . 1 . 1 21 21 ILE C C 13 174.792 . . . . . . . . 21 I C . 53722 1 68 . 1 . 1 21 21 ILE CA C 13 60.751 . . . . . . . . 21 I CA . 53722 1 69 . 1 . 1 21 21 ILE CB C 13 42.308 . . . . . . . . 21 I CB . 53722 1 70 . 1 . 1 21 21 ILE N N 15 124.418 . . . . . . . . 21 I N . 53722 1 71 . 1 . 1 22 22 THR H H 1 9.252 . . . . . . . . 22 T HN . 53722 1 72 . 1 . 1 22 22 THR C C 13 174.290 . . . . . . . . 22 T C . 53722 1 73 . 1 . 1 22 22 THR CA C 13 61.213 . . . . . . . . 22 T CA . 53722 1 74 . 1 . 1 22 22 THR CB C 13 71.011 . . . . . . . . 22 T CB . 53722 1 75 . 1 . 1 22 22 THR N N 15 122.964 . . . . . . . . 22 T N . 53722 1 76 . 1 . 1 23 23 CYS H H 1 9.161 . . . . . . . . 23 C HN . 53722 1 77 . 1 . 1 23 23 CYS C C 13 174.138 . . . . . . . . 23 C C . 53722 1 78 . 1 . 1 23 23 CYS CA C 13 51.928 . . . . . . . . 23 C CA . 53722 1 79 . 1 . 1 23 23 CYS CB C 13 42.313 . . . . . . . . 23 C CB . 53722 1 80 . 1 . 1 23 23 CYS N N 15 122.950 . . . . . . . . 23 C N . 53722 1 81 . 1 . 1 24 24 SER H H 1 9.162 . . . . . . . . 24 S HN . 53722 1 82 . 1 . 1 24 24 SER C C 13 172.952 . . . . . . . . 24 S C . 53722 1 83 . 1 . 1 24 24 SER CA C 13 56.940 . . . . . . . . 24 S CA . 53722 1 84 . 1 . 1 24 24 SER CB C 13 64.597 . . . . . . . . 24 S CB . 53722 1 85 . 1 . 1 24 24 SER N N 15 123.944 . . . . . . . . 24 S N . 53722 1 86 . 1 . 1 25 25 THR H H 1 8.730 . . . . . . . . 25 T HN . 53722 1 87 . 1 . 1 25 25 THR C C 13 174.705 . . . . . . . . 25 T C . 53722 1 88 . 1 . 1 25 25 THR CA C 13 62.171 . . . . . . . . 25 T CA . 53722 1 89 . 1 . 1 25 25 THR CB C 13 70.944 . . . . . . . . 25 T CB . 53722 1 90 . 1 . 1 25 25 THR N N 15 125.140 . . . . . . . . 25 T N . 53722 1 91 . 1 . 1 26 26 SER H H 1 9.105 . . . . . . . . 26 S HN . 53722 1 92 . 1 . 1 26 26 SER C C 13 174.484 . . . . . . . . 26 S C . 53722 1 93 . 1 . 1 26 26 SER CA C 13 57.066 . . . . . . . . 26 S CA . 53722 1 94 . 1 . 1 26 26 SER CB C 13 64.997 . . . . . . . . 26 S CB . 53722 1 95 . 1 . 1 26 26 SER N N 15 122.548 . . . . . . . . 26 S N . 53722 1 96 . 1 . 1 27 27 GLY H H 1 8.584 . . . . . . . . 27 G HN . 53722 1 97 . 1 . 1 27 27 GLY C C 13 174.792 . . . . . . . . 27 G C . 53722 1 98 . 1 . 1 27 27 GLY CA C 13 45.404 . . . . . . . . 27 G CA . 53722 1 99 . 1 . 1 27 27 GLY N N 15 109.382 . . . . . . . . 27 G N . 53722 1 100 . 1 . 1 28 28 GLY H H 1 8.603 . . . . . . . . 28 G HN . 53722 1 101 . 1 . 1 28 28 GLY C C 13 171.859 . . . . . . . . 28 G C . 53722 1 102 . 1 . 1 28 28 GLY CA C 13 44.730 . . . . . . . . 28 G CA . 53722 1 103 . 1 . 1 28 28 GLY N N 15 110.713 . . . . . . . . 28 G N . 53722 1 104 . 1 . 1 29 29 LEU H H 1 7.834 . . . . . . . . 29 L HN . 53722 1 105 . 1 . 1 29 29 LEU C C 13 174.750 . . . . . . . . 29 L C . 53722 1 106 . 1 . 1 29 29 LEU CA C 13 56.029 . . . . . . . . 29 L CA . 53722 1 107 . 1 . 1 29 29 LEU CB C 13 42.206 . . . . . . . . 29 L CB . 53722 1 108 . 1 . 1 29 29 LEU N N 15 118.041 . . . . . . . . 29 L N . 53722 1 109 . 1 . 1 30 30 ARG H H 1 9.201 . . . . . . . . 30 R HN . 53722 1 110 . 1 . 1 30 30 ARG C C 13 175.784 . . . . . . . . 30 R C . 53722 1 111 . 1 . 1 30 30 ARG CA C 13 56.147 . . . . . . . . 30 R CA . 53722 1 112 . 1 . 1 30 30 ARG CB C 13 31.164 . . . . . . . . 30 R CB . 53722 1 113 . 1 . 1 30 30 ARG N N 15 117.751 . . . . . . . . 30 R N . 53722 1 114 . 1 . 1 31 31 GLY H H 1 7.214 . . . . . . . . 31 G HN . 53722 1 115 . 1 . 1 31 31 GLY C C 13 170.252 . . . . . . . . 31 G C . 53722 1 116 . 1 . 1 31 31 GLY CA C 13 44.842 . . . . . . . . 31 G CA . 53722 1 117 . 1 . 1 31 31 GLY N N 15 103.644 . . . . . . . . 31 G N . 53722 1 118 . 1 . 1 32 32 ILE H H 1 8.567 . . . . . . . . 32 I HN . 53722 1 119 . 1 . 1 32 32 ILE C C 13 171.236 . . . . . . . . 32 I C . 53722 1 120 . 1 . 1 32 32 ILE CA C 13 57.421 . . . . . . . . 32 I CA . 53722 1 121 . 1 . 1 32 32 ILE CB C 13 43.073 . . . . . . . . 32 I CB . 53722 1 122 . 1 . 1 32 32 ILE N N 15 119.960 . . . . . . . . 32 I N . 53722 1 123 . 1 . 1 33 33 TYR H H 1 8.841 . . . . . . . . 33 Y HN . 53722 1 124 . 1 . 1 33 33 TYR CA C 13 56.670 . . . . . . . . 33 Y CA . 53722 1 125 . 1 . 1 33 33 TYR CB C 13 43.419 . . . . . . . . 33 Y CB . 53722 1 126 . 1 . 1 33 33 TYR N N 15 121.262 . . . . . . . . 33 Y N . 53722 1 127 . 1 . 1 34 34 LEU CA C 13 54.978 . . . . . . . . 34 L CA . 53722 1 128 . 1 . 1 34 34 LEU CB C 13 46.271 . . . . . . . . 34 L CB . 53722 1 129 . 1 . 1 36 36 GLN C C 13 175.824 . . . . . . . . 36 Q C . 53722 1 130 . 1 . 1 36 36 GLN CA C 13 55.360 . . . . . . . . 36 Q CA . 53722 1 131 . 1 . 1 36 36 GLN CB C 13 30.389 . . . . . . . . 36 Q CB . 53722 1 132 . 1 . 1 37 37 LEU H H 1 9.057 . . . . . . . . 37 L HN . 53722 1 133 . 1 . 1 37 37 LEU C C 13 175.535 . . . . . . . . 37 L C . 53722 1 134 . 1 . 1 37 37 LEU CA C 13 55.010 . . . . . . . . 37 L CA . 53722 1 135 . 1 . 1 37 37 LEU CB C 13 41.456 . . . . . . . . 37 L CB . 53722 1 136 . 1 . 1 37 37 LEU N N 15 126.805 . . . . . . . . 37 L N . 53722 1 137 . 1 . 1 38 38 GLY H H 1 7.055 . . . . . . . . 38 G HN . 53722 1 138 . 1 . 1 38 38 GLY CA C 13 44.512 . . . . . . . . 38 G CA . 53722 1 139 . 1 . 1 38 38 GLY N N 15 108.181 . . . . . . . . 38 G N . 53722 1 140 . 1 . 1 39 39 PRO C C 13 175.492 . . . . . . . . 39 P C . 53722 1 141 . 1 . 1 39 39 PRO CA C 13 60.885 . . . . . . . . 39 P CA . 53722 1 142 . 1 . 1 39 39 PRO CB C 13 34.551 . . . . . . . . 39 P CB . 53722 1 143 . 1 . 1 40 40 GLN H H 1 9.568 . . . . . . . . 40 Q HN . 53722 1 144 . 1 . 1 40 40 GLN CA C 13 54.692 . . . . . . . . 40 Q CA . 53722 1 145 . 1 . 1 40 40 GLN CB C 13 30.217 . . . . . . . . 40 Q CB . 53722 1 146 . 1 . 1 40 40 GLN N N 15 128.194 . . . . . . . . 40 Q N . 53722 1 147 . 1 . 1 41 41 PRO C C 13 176.228 . . . . . . . . 41 P C . 53722 1 148 . 1 . 1 41 41 PRO CA C 13 63.178 . . . . . . . . 41 P CA . 53722 1 149 . 1 . 1 41 41 PRO CB C 13 32.763 . . . . . . . . 41 P CB . 53722 1 150 . 1 . 1 42 42 GLN H H 1 8.350 . . . . . . . . 42 Q HN . 53722 1 151 . 1 . 1 42 42 GLN C C 13 175.216 . . . . . . . . 42 Q C . 53722 1 152 . 1 . 1 42 42 GLN CA C 13 54.090 . . . . . . . . 42 Q CA . 53722 1 153 . 1 . 1 42 42 GLN CB C 13 32.301 . . . . . . . . 42 Q CB . 53722 1 154 . 1 . 1 42 42 GLN N N 15 119.595 . . . . . . . . 42 Q N . 53722 1 155 . 1 . 1 43 43 ASP H H 1 9.220 . . . . . . . . 43 D HN . 53722 1 156 . 1 . 1 43 43 ASP CA C 13 54.404 . . . . . . . . 43 D CA . 53722 1 157 . 1 . 1 43 43 ASP CB C 13 40.001 . . . . . . . . 43 D CB . 53722 1 158 . 1 . 1 43 43 ASP N N 15 128.238 . . . . . . . . 43 D N . 53722 1 159 . 1 . 1 44 44 ILE C C 13 176.586 . . . . . . . . 44 I C . 53722 1 160 . 1 . 1 44 44 ILE CA C 13 62.305 . . . . . . . . 44 I CA . 53722 1 161 . 1 . 1 44 44 ILE CB C 13 35.618 . . . . . . . . 44 I CB . 53722 1 162 . 1 . 1 45 45 ILE H H 1 7.916 . . . . . . . . 45 I HN . 53722 1 163 . 1 . 1 45 45 ILE C C 13 174.594 . . . . . . . . 45 I C . 53722 1 164 . 1 . 1 45 45 ILE CA C 13 57.962 . . . . . . . . 45 I CA . 53722 1 165 . 1 . 1 45 45 ILE CB C 13 44.254 . . . . . . . . 45 I CB . 53722 1 166 . 1 . 1 45 45 ILE N N 15 108.479 . . . . . . . . 45 I N . 53722 1 167 . 1 . 1 46 46 TYR H H 1 8.370 . . . . . . . . 46 Y HN . 53722 1 168 . 1 . 1 46 46 TYR C C 13 172.491 . . . . . . . . 46 Y C . 53722 1 169 . 1 . 1 46 46 TYR CA C 13 58.205 . . . . . . . . 46 Y CA . 53722 1 170 . 1 . 1 46 46 TYR CB C 13 41.256 . . . . . . . . 46 Y CB . 53722 1 171 . 1 . 1 46 46 TYR N N 15 121.794 . . . . . . . . 46 Y N . 53722 1 172 . 1 . 1 47 47 TYR H H 1 8.163 . . . . . . . . 47 Y HN . 53722 1 173 . 1 . 1 47 47 TYR C C 13 171.817 . . . . . . . . 47 Y C . 53722 1 174 . 1 . 1 47 47 TYR CA C 13 56.085 . . . . . . . . 47 Y CA . 53722 1 175 . 1 . 1 47 47 TYR CB C 13 43.290 . . . . . . . . 47 Y CB . 53722 1 176 . 1 . 1 47 47 TYR N N 15 129.035 . . . . . . . . 47 Y N . 53722 1 177 . 1 . 1 48 48 GLU H H 1 7.806 . . . . . . . . 48 E HN . 53722 1 178 . 1 . 1 48 48 GLU C C 13 174.927 . . . . . . . . 48 E C . 53722 1 179 . 1 . 1 48 48 GLU CA C 13 54.080 . . . . . . . . 48 E CA . 53722 1 180 . 1 . 1 48 48 GLU CB C 13 33.592 . . . . . . . . 48 E CB . 53722 1 181 . 1 . 1 48 48 GLU N N 15 127.483 . . . . . . . . 48 E N . 53722 1 182 . 1 . 1 49 49 ASP H H 1 8.889 . . . . . . . . 49 D HN . 53722 1 183 . 1 . 1 49 49 ASP C C 13 177.504 . . . . . . . . 49 D C . 53722 1 184 . 1 . 1 49 49 ASP CA C 13 56.240 . . . . . . . . 49 D CA . 53722 1 185 . 1 . 1 49 49 ASP CB C 13 40.036 . . . . . . . . 49 D CB . 53722 1 186 . 1 . 1 49 49 ASP N N 15 123.826 . . . . . . . . 49 D N . 53722 1 187 . 1 . 1 50 50 GLY H H 1 8.682 . . . . . . . . 50 G HN . 53722 1 188 . 1 . 1 50 50 GLY C C 13 173.548 . . . . . . . . 50 G C . 53722 1 189 . 1 . 1 50 50 GLY CA C 13 45.363 . . . . . . . . 50 G CA . 53722 1 190 . 1 . 1 50 50 GLY N N 15 109.678 . . . . . . . . 50 G N . 53722 1 191 . 1 . 1 51 51 VAL H H 1 7.575 . . . . . . . . 51 V HN . 53722 1 192 . 1 . 1 51 51 VAL C C 13 175.884 . . . . . . . . 51 V C . 53722 1 193 . 1 . 1 51 51 VAL CA C 13 59.965 . . . . . . . . 51 V CA . 53722 1 194 . 1 . 1 51 51 VAL CB C 13 34.519 . . . . . . . . 51 V CB . 53722 1 195 . 1 . 1 51 51 VAL N N 15 119.814 . . . . . . . . 51 V N . 53722 1 196 . 1 . 1 52 52 VAL H H 1 8.415 . . . . . . . . 52 V HN . 53722 1 197 . 1 . 1 52 52 VAL CA C 13 61.811 . . . . . . . . 52 V CA . 53722 1 198 . 1 . 1 52 52 VAL CB C 13 31.968 . . . . . . . . 52 V CB . 53722 1 199 . 1 . 1 52 52 VAL N N 15 129.617 . . . . . . . . 52 V N . 53722 1 200 . 1 . 1 53 53 PRO C C 13 177.294 . . . . . . . . 53 P C . 53722 1 201 . 1 . 1 53 53 PRO CA C 13 63.261 . . . . . . . . 53 P CA . 53722 1 202 . 1 . 1 53 53 PRO CB C 13 33.131 . . . . . . . . 53 P CB . 53722 1 203 . 1 . 1 54 54 THR H H 1 8.552 . . . . . . . . 54 T HN . 53722 1 204 . 1 . 1 54 54 THR C C 13 174.341 . . . . . . . . 54 T C . 53722 1 205 . 1 . 1 54 54 THR CA C 13 62.099 . . . . . . . . 54 T CA . 53722 1 206 . 1 . 1 54 54 THR CB C 13 70.730 . . . . . . . . 54 T CB . 53722 1 207 . 1 . 1 54 54 THR N N 15 118.887 . . . . . . . . 54 T N . 53722 1 208 . 1 . 1 55 55 THR H H 1 8.734 . . . . . . . . 55 T HN . 53722 1 209 . 1 . 1 55 55 THR C C 13 174.185 . . . . . . . . 55 T C . 53722 1 210 . 1 . 1 55 55 THR CA C 13 60.617 . . . . . . . . 55 T CA . 53722 1 211 . 1 . 1 55 55 THR CB C 13 71.969 . . . . . . . . 55 T CB . 53722 1 212 . 1 . 1 55 55 THR N N 15 120.068 . . . . . . . . 55 T N . 53722 1 213 . 1 . 1 56 56 ASP H H 1 8.861 . . . . . . . . 56 D HN . 53722 1 214 . 1 . 1 56 56 ASP C C 13 177.838 . . . . . . . . 56 D C . 53722 1 215 . 1 . 1 56 56 ASP CA C 13 55.734 . . . . . . . . 56 D CA . 53722 1 216 . 1 . 1 56 56 ASP CB C 13 45.116 . . . . . . . . 56 D CB . 53722 1 217 . 1 . 1 56 56 ASP N N 15 126.324 . . . . . . . . 56 D N . 53722 1 218 . 1 . 1 57 57 ARG H H 1 8.833 . . . . . . . . 57 R HN . 53722 1 219 . 1 . 1 57 57 ARG C C 13 177.995 . . . . . . . . 57 R C . 53722 1 220 . 1 . 1 57 57 ARG CA C 13 59.870 . . . . . . . . 57 R CA . 53722 1 221 . 1 . 1 57 57 ARG CB C 13 30.063 . . . . . . . . 57 R CB . 53722 1 222 . 1 . 1 57 57 ARG N N 15 125.529 . . . . . . . . 57 R N . 53722 1 223 . 1 . 1 58 58 ARG H H 1 9.319 . . . . . . . . 58 R HN . 53722 1 224 . 1 . 1 58 58 ARG C C 13 177.461 . . . . . . . . 58 R C . 53722 1 225 . 1 . 1 58 58 ARG CA C 13 58.751 . . . . . . . . 58 R CA . 53722 1 226 . 1 . 1 58 58 ARG CB C 13 30.713 . . . . . . . . 58 R CB . 53722 1 227 . 1 . 1 58 58 ARG N N 15 120.184 . . . . . . . . 58 R N . 53722 1 228 . 1 . 1 59 59 PHE H H 1 8.302 . . . . . . . . 59 F HN . 53722 1 229 . 1 . 1 59 59 PHE C C 13 174.056 . . . . . . . . 59 F C . 53722 1 230 . 1 . 1 59 59 PHE CA C 13 58.531 . . . . . . . . 59 F CA . 53722 1 231 . 1 . 1 59 59 PHE CB C 13 40.770 . . . . . . . . 59 F CB . 53722 1 232 . 1 . 1 59 59 PHE N N 15 115.942 . . . . . . . . 59 F N . 53722 1 233 . 1 . 1 60 60 ARG H H 1 7.236 . . . . . . . . 60 R HN . 53722 1 234 . 1 . 1 60 60 ARG C C 13 178.224 . . . . . . . . 60 R C . 53722 1 235 . 1 . 1 60 60 ARG CA C 13 58.540 . . . . . . . . 60 R CA . 53722 1 236 . 1 . 1 60 60 ARG CB C 13 29.654 . . . . . . . . 60 R CB . 53722 1 237 . 1 . 1 60 60 ARG N N 15 122.633 . . . . . . . . 60 R N . 53722 1 238 . 1 . 1 61 61 GLY H H 1 9.218 . . . . . . . . 61 G HN . 53722 1 239 . 1 . 1 61 61 GLY C C 13 174.596 . . . . . . . . 61 G C . 53722 1 240 . 1 . 1 61 61 GLY CA C 13 45.879 . . . . . . . . 61 G CA . 53722 1 241 . 1 . 1 61 61 GLY N N 15 115.315 . . . . . . . . 61 G N . 53722 1 242 . 1 . 1 62 62 ARG H H 1 8.390 . . . . . . . . 62 R HN . 53722 1 243 . 1 . 1 62 62 ARG C C 13 172.952 . . . . . . . . 62 R C . 53722 1 244 . 1 . 1 62 62 ARG CA C 13 54.938 . . . . . . . . 62 R CA . 53722 1 245 . 1 . 1 62 62 ARG CB C 13 31.088 . . . . . . . . 62 R CB . 53722 1 246 . 1 . 1 62 62 ARG N N 15 116.684 . . . . . . . . 62 R N . 53722 1 247 . 1 . 1 63 63 ILE H H 1 7.471 . . . . . . . . 63 I HN . 53722 1 248 . 1 . 1 63 63 ILE C C 13 174.577 . . . . . . . . 63 I C . 53722 1 249 . 1 . 1 63 63 ILE CA C 13 59.002 . . . . . . . . 63 I CA . 53722 1 250 . 1 . 1 63 63 ILE CB C 13 41.857 . . . . . . . . 63 I CB . 53722 1 251 . 1 . 1 63 63 ILE N N 15 118.260 . . . . . . . . 63 I N . 53722 1 252 . 1 . 1 64 64 ASP H H 1 8.618 . . . . . . . . 64 D HN . 53722 1 253 . 1 . 1 64 64 ASP C C 13 173.256 . . . . . . . . 64 D C . 53722 1 254 . 1 . 1 64 64 ASP CA C 13 52.581 . . . . . . . . 64 D CA . 53722 1 255 . 1 . 1 64 64 ASP CB C 13 45.397 . . . . . . . . 64 D CB . 53722 1 256 . 1 . 1 64 64 ASP N N 15 126.265 . . . . . . . . 64 D N . 53722 1 257 . 1 . 1 65 65 PHE H H 1 8.531 . . . . . . . . 65 F HN . 53722 1 258 . 1 . 1 65 65 PHE C C 13 175.654 . . . . . . . . 65 F C . 53722 1 259 . 1 . 1 65 65 PHE CA C 13 56.475 . . . . . . . . 65 F CA . 53722 1 260 . 1 . 1 65 65 PHE CB C 13 42.737 . . . . . . . . 65 F CB . 53722 1 261 . 1 . 1 65 65 PHE N N 15 116.464 . . . . . . . . 65 F N . 53722 1 262 . 1 . 1 66 66 SER H H 1 8.684 . . . . . . . . 66 S HN . 53722 1 263 . 1 . 1 66 66 SER C C 13 172.621 . . . . . . . . 66 S C . 53722 1 264 . 1 . 1 66 66 SER CA C 13 57.857 . . . . . . . . 66 S CA . 53722 1 265 . 1 . 1 66 66 SER CB C 13 65.324 . . . . . . . . 66 S CB . 53722 1 266 . 1 . 1 66 66 SER N N 15 115.252 . . . . . . . . 66 S N . 53722 1 267 . 1 . 1 67 67 GLY H H 1 8.651 . . . . . . . . 67 G HN . 53722 1 268 . 1 . 1 67 67 GLY C C 13 172.951 . . . . . . . . 67 G C . 53722 1 269 . 1 . 1 67 67 GLY CA C 13 44.208 . . . . . . . . 67 G CA . 53722 1 270 . 1 . 1 67 67 GLY N N 15 111.330 . . . . . . . . 67 G N . 53722 1 271 . 1 . 1 68 68 SER H H 1 7.824 . . . . . . . . 68 S HN . 53722 1 272 . 1 . 1 68 68 SER C C 13 175.900 . . . . . . . . 68 S C . 53722 1 273 . 1 . 1 68 68 SER CA C 13 57.140 . . . . . . . . 68 S CA . 53722 1 274 . 1 . 1 68 68 SER CB C 13 65.618 . . . . . . . . 68 S CB . 53722 1 275 . 1 . 1 68 68 SER N N 15 116.359 . . . . . . . . 68 S N . 53722 1 276 . 1 . 1 69 69 GLN H H 1 10.166 . . . . . . . . 69 Q HN . 53722 1 277 . 1 . 1 69 69 GLN C C 13 174.069 . . . . . . . . 69 Q C . 53722 1 278 . 1 . 1 69 69 GLN CA C 13 59.147 . . . . . . . . 69 Q CA . 53722 1 279 . 1 . 1 69 69 GLN CB C 13 27.539 . . . . . . . . 69 Q CB . 53722 1 280 . 1 . 1 69 69 GLN N N 15 119.303 . . . . . . . . 69 Q N . 53722 1 281 . 1 . 1 70 70 ASP H H 1 8.238 . . . . . . . . 70 D HN . 53722 1 282 . 1 . 1 70 70 ASP C C 13 175.896 . . . . . . . . 70 D C . 53722 1 283 . 1 . 1 70 70 ASP CA C 13 54.073 . . . . . . . . 70 D CA . 53722 1 284 . 1 . 1 70 70 ASP CB C 13 40.707 . . . . . . . . 70 D CB . 53722 1 285 . 1 . 1 70 70 ASP N N 15 112.946 . . . . . . . . 70 D N . 53722 1 286 . 1 . 1 71 71 ASN H H 1 7.810 . . . . . . . . 71 N HN . 53722 1 287 . 1 . 1 71 71 ASN C C 13 173.089 . . . . . . . . 71 N C . 53722 1 288 . 1 . 1 71 71 ASN CA C 13 54.023 . . . . . . . . 71 N CA . 53722 1 289 . 1 . 1 71 71 ASN CB C 13 37.594 . . . . . . . . 71 N CB . 53722 1 290 . 1 . 1 71 71 ASN N N 15 122.442 . . . . . . . . 71 N N . 53722 1 291 . 1 . 1 72 72 LEU H H 1 8.241 . . . . . . . . 72 L HN . 53722 1 292 . 1 . 1 72 72 LEU C C 13 175.618 . . . . . . . . 72 L C . 53722 1 293 . 1 . 1 72 72 LEU CA C 13 54.446 . . . . . . . . 72 L CA . 53722 1 294 . 1 . 1 72 72 LEU CB C 13 44.840 . . . . . . . . 72 L CB . 53722 1 295 . 1 . 1 72 72 LEU N N 15 129.506 . . . . . . . . 72 L N . 53722 1 296 . 1 . 1 73 73 THR H H 1 9.234 . . . . . . . . 73 T HN . 53722 1 297 . 1 . 1 73 73 THR C C 13 173.174 . . . . . . . . 73 T C . 53722 1 298 . 1 . 1 73 73 THR CA C 13 62.478 . . . . . . . . 73 T CA . 53722 1 299 . 1 . 1 73 73 THR CB C 13 69.600 . . . . . . . . 73 T CB . 53722 1 300 . 1 . 1 73 73 THR N N 15 123.279 . . . . . . . . 73 T N . 53722 1 301 . 1 . 1 74 74 ILE H H 1 9.802 . . . . . . . . 74 I HN . 53722 1 302 . 1 . 1 74 74 ILE C C 13 174.490 . . . . . . . . 74 I C . 53722 1 303 . 1 . 1 74 74 ILE CA C 13 60.465 . . . . . . . . 74 I CA . 53722 1 304 . 1 . 1 74 74 ILE CB C 13 40.647 . . . . . . . . 74 I CB . 53722 1 305 . 1 . 1 74 74 ILE N N 15 131.707 . . . . . . . . 74 I N . 53722 1 306 . 1 . 1 75 75 THR H H 1 8.845 . . . . . . . . 75 T HN . 53722 1 307 . 1 . 1 75 75 THR C C 13 173.128 . . . . . . . . 75 T C . 53722 1 308 . 1 . 1 75 75 THR CA C 13 61.082 . . . . . . . . 75 T CA . 53722 1 309 . 1 . 1 75 75 THR CB C 13 70.100 . . . . . . . . 75 T CB . 53722 1 310 . 1 . 1 75 75 THR N N 15 124.495 . . . . . . . . 75 T N . 53722 1 311 . 1 . 1 76 76 MET H H 1 8.618 . . . . . . . . 76 M HN . 53722 1 312 . 1 . 1 76 76 MET C C 13 174.592 . . . . . . . . 76 M C . 53722 1 313 . 1 . 1 76 76 MET CA C 13 54.101 . . . . . . . . 76 M CA . 53722 1 314 . 1 . 1 76 76 MET CB C 13 35.793 . . . . . . . . 76 M CB . 53722 1 315 . 1 . 1 76 76 MET N N 15 124.239 . . . . . . . . 76 M N . 53722 1 316 . 1 . 1 77 77 HIS H H 1 8.737 . . . . . . . . 77 H HN . 53722 1 317 . 1 . 1 77 77 HIS C C 13 173.836 . . . . . . . . 77 H C . 53722 1 318 . 1 . 1 77 77 HIS CA C 13 54.786 . . . . . . . . 77 H CA . 53722 1 319 . 1 . 1 77 77 HIS CB C 13 34.224 . . . . . . . . 77 H CB . 53722 1 320 . 1 . 1 77 77 HIS N N 15 118.945 . . . . . . . . 77 H N . 53722 1 321 . 1 . 1 78 78 ARG H H 1 8.776 . . . . . . . . 78 R HN . 53722 1 322 . 1 . 1 78 78 ARG C C 13 176.479 . . . . . . . . 78 R C . 53722 1 323 . 1 . 1 78 78 ARG CA C 13 56.139 . . . . . . . . 78 R CA . 53722 1 324 . 1 . 1 78 78 ARG CB C 13 27.819 . . . . . . . . 78 R CB . 53722 1 325 . 1 . 1 78 78 ARG N N 15 116.096 . . . . . . . . 78 R N . 53722 1 326 . 1 . 1 79 79 LEU H H 1 8.371 . . . . . . . . 79 L HN . 53722 1 327 . 1 . 1 79 79 LEU C C 13 176.793 . . . . . . . . 79 L C . 53722 1 328 . 1 . 1 79 79 LEU CA C 13 56.284 . . . . . . . . 79 L CA . 53722 1 329 . 1 . 1 79 79 LEU CB C 13 42.015 . . . . . . . . 79 L CB . 53722 1 330 . 1 . 1 79 79 LEU N N 15 118.732 . . . . . . . . 79 L N . 53722 1 331 . 1 . 1 80 80 GLN H H 1 9.554 . . . . . . . . 80 Q HN . 53722 1 332 . 1 . 1 80 80 GLN C C 13 177.545 . . . . . . . . 80 Q C . 53722 1 333 . 1 . 1 80 80 GLN CA C 13 52.655 . . . . . . . . 80 Q CA . 53722 1 334 . 1 . 1 80 80 GLN CB C 13 31.967 . . . . . . . . 80 Q CB . 53722 1 335 . 1 . 1 80 80 GLN N N 15 119.616 . . . . . . . . 80 Q N . 53722 1 336 . 1 . 1 81 81 LEU H H 1 9.050 . . . . . . . . 81 L HN . 53722 1 337 . 1 . 1 81 81 LEU C C 13 179.873 . . . . . . . . 81 L C . 53722 1 338 . 1 . 1 81 81 LEU CA C 13 58.943 . . . . . . . . 81 L CA . 53722 1 339 . 1 . 1 81 81 LEU CB C 13 40.935 . . . . . . . . 81 L CB . 53722 1 340 . 1 . 1 81 81 LEU N N 15 122.513 . . . . . . . . 81 L N . 53722 1 341 . 1 . 1 82 82 SER H H 1 7.733 . . . . . . . . 82 S HN . 53722 1 342 . 1 . 1 82 82 SER C C 13 174.293 . . . . . . . . 82 S C . 53722 1 343 . 1 . 1 82 82 SER CA C 13 59.322 . . . . . . . . 82 S CA . 53722 1 344 . 1 . 1 82 82 SER CB C 13 62.512 . . . . . . . . 82 S CB . 53722 1 345 . 1 . 1 82 82 SER N N 15 108.419 . . . . . . . . 82 S N . 53722 1 346 . 1 . 1 83 83 ASP H H 1 8.212 . . . . . . . . 83 D HN . 53722 1 347 . 1 . 1 83 83 ASP C C 13 176.219 . . . . . . . . 83 D C . 53722 1 348 . 1 . 1 83 83 ASP CA C 13 55.018 . . . . . . . . 83 D CA . 53722 1 349 . 1 . 1 83 83 ASP CB C 13 42.564 . . . . . . . . 83 D CB . 53722 1 350 . 1 . 1 83 83 ASP N N 15 120.494 . . . . . . . . 83 D N . 53722 1 351 . 1 . 1 84 84 THR H H 1 7.295 . . . . . . . . 84 T HN . 53722 1 352 . 1 . 1 84 84 THR C C 13 174.139 . . . . . . . . 84 T C . 53722 1 353 . 1 . 1 84 84 THR CA C 13 63.999 . . . . . . . . 84 T CA . 53722 1 354 . 1 . 1 84 84 THR CB C 13 70.411 . . . . . . . . 84 T CB . 53722 1 355 . 1 . 1 84 84 THR N N 15 119.599 . . . . . . . . 84 T N . 53722 1 356 . 1 . 1 85 85 GLY H H 1 8.968 . . . . . . . . 85 G HN . 53722 1 357 . 1 . 1 85 85 GLY C C 13 170.609 . . . . . . . . 85 G C . 53722 1 358 . 1 . 1 85 85 GLY CA C 13 44.151 . . . . . . . . 85 G CA . 53722 1 359 . 1 . 1 85 85 GLY N N 15 113.555 . . . . . . . . 85 G N . 53722 1 360 . 1 . 1 86 86 THR H H 1 8.217 . . . . . . . . 86 T HN . 53722 1 361 . 1 . 1 86 86 THR C C 13 175.147 . . . . . . . . 86 T C . 53722 1 362 . 1 . 1 86 86 THR CA C 13 62.704 . . . . . . . . 86 T CA . 53722 1 363 . 1 . 1 86 86 THR CB C 13 69.225 . . . . . . . . 86 T CB . 53722 1 364 . 1 . 1 86 86 THR N N 15 115.380 . . . . . . . . 86 T N . 53722 1 365 . 1 . 1 87 87 TYR H H 1 8.976 . . . . . . . . 87 Y HN . 53722 1 366 . 1 . 1 87 87 TYR C C 13 176.063 . . . . . . . . 87 Y C . 53722 1 367 . 1 . 1 87 87 TYR CA C 13 56.903 . . . . . . . . 87 Y CA . 53722 1 368 . 1 . 1 87 87 TYR CB C 13 40.229 . . . . . . . . 87 Y CB . 53722 1 369 . 1 . 1 87 87 TYR N N 15 129.691 . . . . . . . . 87 Y N . 53722 1 370 . 1 . 1 88 88 THR H H 1 10.124 . . . . . . . . 88 T HN . 53722 1 371 . 1 . 1 88 88 THR C C 13 174.028 . . . . . . . . 88 T C . 53722 1 372 . 1 . 1 88 88 THR CA C 13 64.410 . . . . . . . . 88 T CA . 53722 1 373 . 1 . 1 88 88 THR CB C 13 71.909 . . . . . . . . 88 T CB . 53722 1 374 . 1 . 1 88 88 THR N N 15 124.705 . . . . . . . . 88 T N . 53722 1 375 . 1 . 1 89 89 CYS H H 1 9.016 . . . . . . . . 89 C HN . 53722 1 376 . 1 . 1 89 89 CYS C C 13 172.384 . . . . . . . . 89 C C . 53722 1 377 . 1 . 1 89 89 CYS CA C 13 55.792 . . . . . . . . 89 C CA . 53722 1 378 . 1 . 1 89 89 CYS CB C 13 42.663 . . . . . . . . 89 C CB . 53722 1 379 . 1 . 1 89 89 CYS N N 15 127.612 . . . . . . . . 89 C N . 53722 1 380 . 1 . 1 90 90 GLN H H 1 9.333 . . . . . . . . 90 Q HN . 53722 1 381 . 1 . 1 90 90 GLN C C 13 174.119 . . . . . . . . 90 Q C . 53722 1 382 . 1 . 1 90 90 GLN CA C 13 54.059 . . . . . . . . 90 Q CA . 53722 1 383 . 1 . 1 90 90 GLN CB C 13 31.443 . . . . . . . . 90 Q CB . 53722 1 384 . 1 . 1 90 90 GLN N N 15 127.643 . . . . . . . . 90 Q N . 53722 1 385 . 1 . 1 91 91 ALA H H 1 9.138 . . . . . . . . 91 A HN . 53722 1 386 . 1 . 1 91 91 ALA C C 13 176.292 . . . . . . . . 91 A C . 53722 1 387 . 1 . 1 91 91 ALA CA C 13 51.475 . . . . . . . . 91 A CA . 53722 1 388 . 1 . 1 91 91 ALA CB C 13 21.792 . . . . . . . . 91 A CB . 53722 1 389 . 1 . 1 91 91 ALA N N 15 130.236 . . . . . . . . 91 A N . 53722 1 390 . 1 . 1 92 92 ILE H H 1 8.429 . . . . . . . . 92 I HN . 53722 1 391 . 1 . 1 92 92 ILE C C 13 175.374 . . . . . . . . 92 I C . 53722 1 392 . 1 . 1 92 92 ILE CA C 13 59.504 . . . . . . . . 92 I CA . 53722 1 393 . 1 . 1 92 92 ILE CB C 13 36.611 . . . . . . . . 92 I CB . 53722 1 394 . 1 . 1 92 92 ILE N N 15 121.497 . . . . . . . . 92 I N . 53722 1 395 . 1 . 1 93 93 THR H H 1 8.415 . . . . . . . . 93 T HN . 53722 1 396 . 1 . 1 93 93 THR C C 13 175.019 . . . . . . . . 93 T C . 53722 1 397 . 1 . 1 93 93 THR CA C 13 59.375 . . . . . . . . 93 T CA . 53722 1 398 . 1 . 1 93 93 THR CB C 13 68.394 . . . . . . . . 93 T CB . 53722 1 399 . 1 . 1 93 93 THR N N 15 123.023 . . . . . . . . 93 T N . 53722 1 400 . 1 . 1 94 94 GLU H H 1 8.716 . . . . . . . . 94 E HN . 53722 1 401 . 1 . 1 94 94 GLU C C 13 177.057 . . . . . . . . 94 E C . 53722 1 402 . 1 . 1 94 94 GLU CA C 13 59.742 . . . . . . . . 94 E CA . 53722 1 403 . 1 . 1 94 94 GLU CB C 13 29.065 . . . . . . . . 94 E CB . 53722 1 404 . 1 . 1 94 94 GLU N N 15 124.880 . . . . . . . . 94 E N . 53722 1 405 . 1 . 1 95 95 VAL H H 1 7.828 . . . . . . . . 95 V HN . 53722 1 406 . 1 . 1 95 95 VAL C C 13 173.974 . . . . . . . . 95 V C . 53722 1 407 . 1 . 1 95 95 VAL CA C 13 59.141 . . . . . . . . 95 V CA . 53722 1 408 . 1 . 1 95 95 VAL CB C 13 34.452 . . . . . . . . 95 V CB . 53722 1 409 . 1 . 1 95 95 VAL N N 15 110.319 . . . . . . . . 95 V N . 53722 1 410 . 1 . 1 96 96 ASN H H 1 7.921 . . . . . . . . 96 N HN . 53722 1 411 . 1 . 1 96 96 ASN C C 13 175.606 . . . . . . . . 96 N C . 53722 1 412 . 1 . 1 96 96 ASN CA C 13 53.606 . . . . . . . . 96 N CA . 53722 1 413 . 1 . 1 96 96 ASN CB C 13 41.620 . . . . . . . . 96 N CB . 53722 1 414 . 1 . 1 96 96 ASN N N 15 119.080 . . . . . . . . 96 N N . 53722 1 415 . 1 . 1 97 97 VAL H H 1 8.640 . . . . . . . . 97 V HN . 53722 1 416 . 1 . 1 97 97 VAL C C 13 175.245 . . . . . . . . 97 V C . 53722 1 417 . 1 . 1 97 97 VAL CA C 13 61.035 . . . . . . . . 97 V CA . 53722 1 418 . 1 . 1 97 97 VAL CB C 13 33.284 . . . . . . . . 97 V CB . 53722 1 419 . 1 . 1 97 97 VAL N N 15 123.463 . . . . . . . . 97 V N . 53722 1 420 . 1 . 1 98 98 TYR H H 1 8.622 . . . . . . . . 98 Y HN . 53722 1 421 . 1 . 1 98 98 TYR C C 13 177.536 . . . . . . . . 98 Y C . 53722 1 422 . 1 . 1 98 98 TYR CA C 13 58.443 . . . . . . . . 98 Y CA . 53722 1 423 . 1 . 1 98 98 TYR CB C 13 40.151 . . . . . . . . 98 Y CB . 53722 1 424 . 1 . 1 98 98 TYR N N 15 124.717 . . . . . . . . 98 Y N . 53722 1 425 . 1 . 1 99 99 GLY H H 1 9.295 . . . . . . . . 99 G HN . 53722 1 426 . 1 . 1 99 99 GLY CA C 13 44.059 . . . . . . . . 99 G CA . 53722 1 427 . 1 . 1 99 99 GLY N N 15 110.367 . . . . . . . . 99 G N . 53722 1 428 . 1 . 1 100 100 SER C C 13 175.193 . . . . . . . . 100 S C . 53722 1 429 . 1 . 1 100 100 SER CA C 13 60.165 . . . . . . . . 100 S CA . 53722 1 430 . 1 . 1 100 100 SER CB C 13 63.348 . . . . . . . . 100 S CB . 53722 1 431 . 1 . 1 101 101 GLY H H 1 7.015 . . . . . . . . 101 G HN . 53722 1 432 . 1 . 1 101 101 GLY C C 13 172.710 . . . . . . . . 101 G C . 53722 1 433 . 1 . 1 101 101 GLY CA C 13 46.299 . . . . . . . . 101 G CA . 53722 1 434 . 1 . 1 101 101 GLY N N 15 107.610 . . . . . . . . 101 G N . 53722 1 435 . 1 . 1 102 102 THR H H 1 8.005 . . . . . . . . 102 T HN . 53722 1 436 . 1 . 1 102 102 THR C C 13 173.854 . . . . . . . . 102 T C . 53722 1 437 . 1 . 1 102 102 THR CA C 13 61.742 . . . . . . . . 102 T CA . 53722 1 438 . 1 . 1 102 102 THR CB C 13 72.716 . . . . . . . . 102 T CB . 53722 1 439 . 1 . 1 102 102 THR N N 15 116.465 . . . . . . . . 102 T N . 53722 1 440 . 1 . 1 103 103 LEU H H 1 8.276 . . . . . . . . 103 L HN . 53722 1 441 . 1 . 1 103 103 LEU C C 13 173.649 . . . . . . . . 103 L C . 53722 1 442 . 1 . 1 103 103 LEU CA C 13 55.231 . . . . . . . . 103 L CA . 53722 1 443 . 1 . 1 103 103 LEU CB C 13 40.725 . . . . . . . . 103 L CB . 53722 1 444 . 1 . 1 103 103 LEU N N 15 130.663 . . . . . . . . 103 L N . 53722 1 445 . 1 . 1 104 104 VAL H H 1 9.159 . . . . . . . . 104 V HN . 53722 1 446 . 1 . 1 104 104 VAL C C 13 173.526 . . . . . . . . 104 V C . 53722 1 447 . 1 . 1 104 104 VAL CA C 13 61.555 . . . . . . . . 104 V CA . 53722 1 448 . 1 . 1 104 104 VAL CB C 13 32.295 . . . . . . . . 104 V CB . 53722 1 449 . 1 . 1 104 104 VAL N N 15 129.646 . . . . . . . . 104 V N . 53722 1 450 . 1 . 1 105 105 LEU H H 1 8.469 . . . . . . . . 105 L HN . 53722 1 451 . 1 . 1 105 105 LEU C C 13 174.188 . . . . . . . . 105 L C . 53722 1 452 . 1 . 1 105 105 LEU CA C 13 53.348 . . . . . . . . 105 L CA . 53722 1 453 . 1 . 1 105 105 LEU CB C 13 42.450 . . . . . . . . 105 L CB . 53722 1 454 . 1 . 1 105 105 LEU N N 15 128.930 . . . . . . . . 105 L N . 53722 1 455 . 1 . 1 106 106 VAL H H 1 7.699 . . . . . . . . 106 V HN . 53722 1 456 . 1 . 1 106 106 VAL C C 13 175.895 . . . . . . . . 106 V C . 53722 1 457 . 1 . 1 106 106 VAL CA C 13 60.458 . . . . . . . . 106 V CA . 53722 1 458 . 1 . 1 106 106 VAL CB C 13 31.747 . . . . . . . . 106 V CB . 53722 1 459 . 1 . 1 106 106 VAL N N 15 126.273 . . . . . . . . 106 V N . 53722 1 460 . 1 . 1 107 107 THR H H 1 8.669 . . . . . . . . 107 T HN . 53722 1 461 . 1 . 1 107 107 THR C C 13 174.241 . . . . . . . . 107 T C . 53722 1 462 . 1 . 1 107 107 THR CA C 13 59.372 . . . . . . . . 107 T CA . 53722 1 463 . 1 . 1 107 107 THR CB C 13 71.862 . . . . . . . . 107 T CB . 53722 1 464 . 1 . 1 107 107 THR N N 15 116.695 . . . . . . . . 107 T N . 53722 1 465 . 1 . 1 108 108 GLU H H 1 8.636 . . . . . . . . 108 E HN . 53722 1 466 . 1 . 1 108 108 GLU C C 13 179.518 . . . . . . . . 108 E C . 53722 1 467 . 1 . 1 108 108 GLU CA C 13 57.186 . . . . . . . . 108 E CA . 53722 1 468 . 1 . 1 108 108 GLU CB C 13 29.771 . . . . . . . . 108 E CB . 53722 1 469 . 1 . 1 108 108 GLU N N 15 119.918 . . . . . . . . 108 E N . 53722 1 470 . 1 . 1 109 109 GLU H H 1 9.547 . . . . . . . . 109 E HN . 53722 1 471 . 1 . 1 109 109 GLU C C 13 179.092 . . . . . . . . 109 E C . 53722 1 472 . 1 . 1 109 109 GLU CA C 13 60.478 . . . . . . . . 109 E CA . 53722 1 473 . 1 . 1 109 109 GLU CB C 13 29.627 . . . . . . . . 109 E CB . 53722 1 474 . 1 . 1 109 109 GLU N N 15 125.480 . . . . . . . . 109 E N . 53722 1 475 . 1 . 1 110 110 GLN H H 1 8.998 . . . . . . . . 110 Q HN . 53722 1 476 . 1 . 1 110 110 GLN C C 13 176.712 . . . . . . . . 110 Q C . 53722 1 477 . 1 . 1 110 110 GLN CA C 13 57.798 . . . . . . . . 110 Q CA . 53722 1 478 . 1 . 1 110 110 GLN CB C 13 27.553 . . . . . . . . 110 Q CB . 53722 1 479 . 1 . 1 110 110 GLN N N 15 115.464 . . . . . . . . 110 Q N . 53722 1 480 . 1 . 1 111 111 SER H H 1 7.654 . . . . . . . . 111 S HN . 53722 1 481 . 1 . 1 111 111 SER C C 13 174.981 . . . . . . . . 111 S C . 53722 1 482 . 1 . 1 111 111 SER CA C 13 57.775 . . . . . . . . 111 S CA . 53722 1 483 . 1 . 1 111 111 SER CB C 13 64.211 . . . . . . . . 111 S CB . 53722 1 484 . 1 . 1 111 111 SER N N 15 113.675 . . . . . . . . 111 S N . 53722 1 485 . 1 . 1 112 112 GLN H H 1 7.506 . . . . . . . . 112 Q HN . 53722 1 486 . 1 . 1 112 112 GLN C C 13 177.362 . . . . . . . . 112 Q C . 53722 1 487 . 1 . 1 112 112 GLN CA C 13 59.135 . . . . . . . . 112 Q CA . 53722 1 488 . 1 . 1 112 112 GLN CB C 13 29.461 . . . . . . . . 112 Q CB . 53722 1 489 . 1 . 1 112 112 GLN N N 15 121.437 . . . . . . . . 112 Q N . 53722 1 490 . 1 . 1 113 113 GLY H H 1 8.744 . . . . . . . . 113 G HN . 53722 1 491 . 1 . 1 113 113 GLY C C 13 174.718 . . . . . . . . 113 G C . 53722 1 492 . 1 . 1 113 113 GLY CA C 13 45.598 . . . . . . . . 113 G CA . 53722 1 493 . 1 . 1 113 113 GLY N N 15 105.754 . . . . . . . . 113 G N . 53722 1 494 . 1 . 1 114 114 TRP H H 1 7.742 . . . . . . . . 114 W HN . 53722 1 495 . 1 . 1 114 114 TRP C C 13 175.166 . . . . . . . . 114 W C . 53722 1 496 . 1 . 1 114 114 TRP CA C 13 57.122 . . . . . . . . 114 W CA . 53722 1 497 . 1 . 1 114 114 TRP CB C 13 29.444 . . . . . . . . 114 W CB . 53722 1 498 . 1 . 1 114 114 TRP N N 15 117.957 . . . . . . . . 114 W N . 53722 1 499 . 1 . 1 115 115 HIS H H 1 7.548 . . . . . . . . 115 H HN . 53722 1 500 . 1 . 1 115 115 HIS C C 13 173.718 . . . . . . . . 115 H C . 53722 1 501 . 1 . 1 115 115 HIS CA C 13 55.893 . . . . . . . . 115 H CA . 53722 1 502 . 1 . 1 115 115 HIS CB C 13 34.070 . . . . . . . . 115 H CB . 53722 1 503 . 1 . 1 115 115 HIS N N 15 120.061 . . . . . . . . 115 H N . 53722 1 504 . 1 . 1 116 116 ARG H H 1 9.325 . . . . . . . . 116 R HN . 53722 1 505 . 1 . 1 116 116 ARG C C 13 175.285 . . . . . . . . 116 R C . 53722 1 506 . 1 . 1 116 116 ARG CA C 13 54.998 . . . . . . . . 116 R CA . 53722 1 507 . 1 . 1 116 116 ARG CB C 13 33.880 . . . . . . . . 116 R CB . 53722 1 508 . 1 . 1 116 116 ARG N N 15 122.262 . . . . . . . . 116 R N . 53722 1 509 . 1 . 1 117 117 CYS H H 1 9.304 . . . . . . . . 117 C HN . 53722 1 510 . 1 . 1 117 117 CYS C C 13 175.484 . . . . . . . . 117 C C . 53722 1 511 . 1 . 1 117 117 CYS CA C 13 56.759 . . . . . . . . 117 C CA . 53722 1 512 . 1 . 1 117 117 CYS CB C 13 40.233 . . . . . . . . 117 C CB . 53722 1 513 . 1 . 1 117 117 CYS N N 15 124.991 . . . . . . . . 117 C N . 53722 1 514 . 1 . 1 118 118 SER H H 1 8.748 . . . . . . . . 118 S HN . 53722 1 515 . 1 . 1 118 118 SER C C 13 175.427 . . . . . . . . 118 S C . 53722 1 516 . 1 . 1 118 118 SER CA C 13 60.542 . . . . . . . . 118 S CA . 53722 1 517 . 1 . 1 118 118 SER CB C 13 63.814 . . . . . . . . 118 S CB . 53722 1 518 . 1 . 1 118 118 SER N N 15 118.000 . . . . . . . . 118 S N . 53722 1 519 . 1 . 1 119 119 ASP H H 1 8.935 . . . . . . . . 119 D HN . 53722 1 520 . 1 . 1 119 119 ASP C C 13 174.374 . . . . . . . . 119 D C . 53722 1 521 . 1 . 1 119 119 ASP CA C 13 54.127 . . . . . . . . 119 D CA . 53722 1 522 . 1 . 1 119 119 ASP CB C 13 41.362 . . . . . . . . 119 D CB . 53722 1 523 . 1 . 1 119 119 ASP N N 15 121.076 . . . . . . . . 119 D N . 53722 1 524 . 1 . 1 120 120 ALA H H 1 7.849 . . . . . . . . 120 A HN . 53722 1 525 . 1 . 1 120 120 ALA CA C 13 54.048 . . . . . . . . 120 A CA . 53722 1 526 . 1 . 1 120 120 ALA CB C 13 20.517 . . . . . . . . 120 A CB . 53722 1 527 . 1 . 1 120 120 ALA N N 15 129.622 . . . . . . . . 120 A N . 53722 1 stop_ save_