data_51097 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51097 _Entry.Title ; Resonance assignments and Residual Dipolar Couplings for Human Beta-2 microglobulin (b2m) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-23 _Entry.Accession_date 2021-09-23 _Entry.Last_release_date 2021-09-23 _Entry.Original_release_date 2021-09-23 _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_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 Hau Truong . V. . 0000-0002-0059-2793 51097 2 Nikolaos Sgourakis . G. . 0000-0003-3655-3902 51097 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID RDCs 1 51097 assigned_chemical_shifts 1 51097 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 272 51097 '15N chemical shifts' 87 51097 '1H chemical shifts' 180 51097 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 . . 2022-10-12 . original BMRB . 51097 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51098 'HLA-B*44:05 with EEFGRAFSF peptide in complex with human beta-2 microglobulin' 51097 BMRB 51099 'human beta-2 microglobulin in complex with HLA-B*44:05/EEFGRC methyls' 51097 BMRB 51100 'HLA-B*44:05, 6mer, and tapasin complex' 51097 BMRB 51101 'HLA-A*02:01/MART-1 Backbone Assignments' 51097 PDB 1LDS 'Free Hb2m' 51097 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51097 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36115831 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural mechanism of tapasin-mediated MHC-I peptide loading in antigen presentation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 5470 _Citation.Page_last 5470 _Citation.Year 2022 _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 Jiansheng Jiang J. . . . 51097 1 2 Daniel Taylor D. K. . . 51097 1 3 Ellen Kim E. J. . . 51097 1 4 Lisa Boyd L. F. . . 51097 1 5 Javeed Ahmad J. . . . 51097 1 6 Michael Mage M. G. . . 51097 1 7 Hau Truong H. V. . . 51097 1 8 Claire Woodward C. H. . . 51097 1 9 Nikolaos Sgourakis N. G. . . 51097 1 10 Peter Cresswell P. . . . 51097 1 11 David Margulies D. H. . . 51097 1 12 Kannan Natarajan K. . . . 51097 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51097 _Assembly.ID 1 _Assembly.Name 'beta-2 microglobulin' _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 'Beta-2 microglobulin' 1 $entity_1 . . yes native no no . . . 51097 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 26 26 SG . 1 . 1 CYS 81 81 SG . . . 25 CYS SG . . . 80 CYS SG 51097 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51097 _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 ; MIQRTPKIQVYSRHPAENGK SNFLNCYVSGFHPSDIEVDL LKNGERIEKVEHSDLSFSKD WSFYLLYYTEFTPTEKDEYA CRVNHVTLSQPKIVKWDRDM ; _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 100 _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 0 MET . 51097 1 2 1 ILE . 51097 1 3 2 GLN . 51097 1 4 3 ARG . 51097 1 5 4 THR . 51097 1 6 5 PRO . 51097 1 7 6 LYS . 51097 1 8 7 ILE . 51097 1 9 8 GLN . 51097 1 10 9 VAL . 51097 1 11 10 TYR . 51097 1 12 11 SER . 51097 1 13 12 ARG . 51097 1 14 13 HIS . 51097 1 15 14 PRO . 51097 1 16 15 ALA . 51097 1 17 16 GLU . 51097 1 18 17 ASN . 51097 1 19 18 GLY . 51097 1 20 19 LYS . 51097 1 21 20 SER . 51097 1 22 21 ASN . 51097 1 23 22 PHE . 51097 1 24 23 LEU . 51097 1 25 24 ASN . 51097 1 26 25 CYS . 51097 1 27 26 TYR . 51097 1 28 27 VAL . 51097 1 29 28 SER . 51097 1 30 29 GLY . 51097 1 31 30 PHE . 51097 1 32 31 HIS . 51097 1 33 32 PRO . 51097 1 34 33 SER . 51097 1 35 34 ASP . 51097 1 36 35 ILE . 51097 1 37 36 GLU . 51097 1 38 37 VAL . 51097 1 39 38 ASP . 51097 1 40 39 LEU . 51097 1 41 40 LEU . 51097 1 42 41 LYS . 51097 1 43 42 ASN . 51097 1 44 43 GLY . 51097 1 45 44 GLU . 51097 1 46 45 ARG . 51097 1 47 46 ILE . 51097 1 48 47 GLU . 51097 1 49 48 LYS . 51097 1 50 49 VAL . 51097 1 51 50 GLU . 51097 1 52 51 HIS . 51097 1 53 52 SER . 51097 1 54 53 ASP . 51097 1 55 54 LEU . 51097 1 56 55 SER . 51097 1 57 56 PHE . 51097 1 58 57 SER . 51097 1 59 58 LYS . 51097 1 60 59 ASP . 51097 1 61 60 TRP . 51097 1 62 61 SER . 51097 1 63 62 PHE . 51097 1 64 63 TYR . 51097 1 65 64 LEU . 51097 1 66 65 LEU . 51097 1 67 66 TYR . 51097 1 68 67 TYR . 51097 1 69 68 THR . 51097 1 70 69 GLU . 51097 1 71 70 PHE . 51097 1 72 71 THR . 51097 1 73 72 PRO . 51097 1 74 73 THR . 51097 1 75 74 GLU . 51097 1 76 75 LYS . 51097 1 77 76 ASP . 51097 1 78 77 GLU . 51097 1 79 78 TYR . 51097 1 80 79 ALA . 51097 1 81 80 CYS . 51097 1 82 81 ARG . 51097 1 83 82 VAL . 51097 1 84 83 ASN . 51097 1 85 84 HIS . 51097 1 86 85 VAL . 51097 1 87 86 THR . 51097 1 88 87 LEU . 51097 1 89 88 SER . 51097 1 90 89 GLN . 51097 1 91 90 PRO . 51097 1 92 91 LYS . 51097 1 93 92 ILE . 51097 1 94 93 VAL . 51097 1 95 94 LYS . 51097 1 96 95 TRP . 51097 1 97 96 ASP . 51097 1 98 97 ARG . 51097 1 99 98 ASP . 51097 1 100 99 MET . 51097 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51097 1 . ILE 2 2 51097 1 . GLN 3 3 51097 1 . ARG 4 4 51097 1 . THR 5 5 51097 1 . PRO 6 6 51097 1 . LYS 7 7 51097 1 . ILE 8 8 51097 1 . GLN 9 9 51097 1 . VAL 10 10 51097 1 . TYR 11 11 51097 1 . SER 12 12 51097 1 . ARG 13 13 51097 1 . HIS 14 14 51097 1 . PRO 15 15 51097 1 . ALA 16 16 51097 1 . GLU 17 17 51097 1 . ASN 18 18 51097 1 . GLY 19 19 51097 1 . LYS 20 20 51097 1 . SER 21 21 51097 1 . ASN 22 22 51097 1 . PHE 23 23 51097 1 . LEU 24 24 51097 1 . ASN 25 25 51097 1 . CYS 26 26 51097 1 . TYR 27 27 51097 1 . VAL 28 28 51097 1 . SER 29 29 51097 1 . GLY 30 30 51097 1 . PHE 31 31 51097 1 . HIS 32 32 51097 1 . PRO 33 33 51097 1 . SER 34 34 51097 1 . ASP 35 35 51097 1 . ILE 36 36 51097 1 . GLU 37 37 51097 1 . VAL 38 38 51097 1 . ASP 39 39 51097 1 . LEU 40 40 51097 1 . LEU 41 41 51097 1 . LYS 42 42 51097 1 . ASN 43 43 51097 1 . GLY 44 44 51097 1 . GLU 45 45 51097 1 . ARG 46 46 51097 1 . ILE 47 47 51097 1 . GLU 48 48 51097 1 . LYS 49 49 51097 1 . VAL 50 50 51097 1 . GLU 51 51 51097 1 . HIS 52 52 51097 1 . SER 53 53 51097 1 . ASP 54 54 51097 1 . LEU 55 55 51097 1 . SER 56 56 51097 1 . PHE 57 57 51097 1 . SER 58 58 51097 1 . LYS 59 59 51097 1 . ASP 60 60 51097 1 . TRP 61 61 51097 1 . SER 62 62 51097 1 . PHE 63 63 51097 1 . TYR 64 64 51097 1 . LEU 65 65 51097 1 . LEU 66 66 51097 1 . TYR 67 67 51097 1 . TYR 68 68 51097 1 . THR 69 69 51097 1 . GLU 70 70 51097 1 . PHE 71 71 51097 1 . THR 72 72 51097 1 . PRO 73 73 51097 1 . THR 74 74 51097 1 . GLU 75 75 51097 1 . LYS 76 76 51097 1 . ASP 77 77 51097 1 . GLU 78 78 51097 1 . TYR 79 79 51097 1 . ALA 80 80 51097 1 . CYS 81 81 51097 1 . ARG 82 82 51097 1 . VAL 83 83 51097 1 . ASN 84 84 51097 1 . HIS 85 85 51097 1 . VAL 86 86 51097 1 . THR 87 87 51097 1 . LEU 88 88 51097 1 . SER 89 89 51097 1 . GLN 90 90 51097 1 . PRO 91 91 51097 1 . LYS 92 92 51097 1 . ILE 93 93 51097 1 . VAL 94 94 51097 1 . LYS 95 95 51097 1 . TRP 96 96 51097 1 . ASP 97 97 51097 1 . ARG 98 98 51097 1 . ASP 99 99 51097 1 . MET 100 100 51097 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 51097 _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 . . . . . . . . . . . . . 51097 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 51097 _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 BL21DE3 . . plasmid . . pet22B+ . . . 51097 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51097 _Sample.ID 1 _Sample.Name 'Beta-2 microglobulin' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'With 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 'beta-2 microglobulin' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 500 . . uM . . . . 51097 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51097 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51097 1 4 'sodium azide' 'natural abundance' . . . . . . 1.6 . . mM . . . . 51097 1 5 EDTA 'natural abundance' . . . . . . 5 . . mM . . . . 51097 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 51097 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sample Buffer' _Sample_condition_list.Details 'Sodium phosphate buffer with sodium chloride salt' 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 51097 1 pH 7.2 . pH 51097 1 pressure 1 . atm 51097 1 temperature 298 . K 51097 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 51097 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'Standard Buffer + PEG/HEXANOL' _Sample_condition_list.Details 'Sodium phosphate buffer with sodium chloride salt and 4% PEG hexanol' 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 51097 2 pH 7.2 . pH 51097 2 pressure 1 . atm 51097 2 temperature 298 . K 51097 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51097 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details 'NMRpipe was used to process recorded spectra.' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51097 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51097 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details 'Sparky 1.470 was used for chemical shift assignment.' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51097 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51097 _Software.ID 3 _Software.Type . _Software.Name TALOS+ _Software.Version . _Software.DOI . _Software.Details 'TALOS+ was used for analyzing and verifying chemical shifts.' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51097 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 51097 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'University of Pennsylvania - 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51097 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'University of California, Santa Cruz- 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51097 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Fox Chase Cancer Research Institute - 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51097 _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 TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51097 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51097 1 3 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51097 1 4 '3D HNCA' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51097 1 5 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51097 1 6 '2D 1H-15N TROSY' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'This was a pseudo 3D experiment called ARTSY used to record 1H-15N residual dipolar couplings.' 51097 1 7 '2D 1H-15N TROSY' no no yes . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51097 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 51097 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Standard Referencing' _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 carbons' . . . . ppm 0 external direct 1 . . . . . 51097 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51097 1 N 15 DSS nitrogen . . . . ppm 0 external direct 1 . . . . . 51097 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 51097 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Free Beta-2 microglobulin Backbone and methyl' _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 TROSY' . . . 51097 1 2 '2D 1H-13C HSQC' . . . 51097 1 3 '3D HNCO' . . . 51097 1 4 '3D HNCA' . . . 51097 1 5 '3D HNCACB' . . . 51097 1 6 '2D 1H-15N TROSY' . . . 51097 1 7 '2D 1H-15N TROSY' . . . 51097 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 1 $software_1 . . 51097 1 2 $software_2 . . 51097 1 3 $software_3 . . 51097 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ILE C C 13 176.988 . . 1 . . . . . 1 I C . 51097 1 2 . 1 . 1 3 3 GLN H H 1 8.342 . . 1 . . . . . 2 Q HN . 51097 1 3 . 1 . 1 3 3 GLN C C 13 177.135 . . 1 . . . . . 2 Q C . 51097 1 4 . 1 . 1 3 3 GLN CA C 13 56.552 . . 1 . . . . . 2 Q CA . 51097 1 5 . 1 . 1 3 3 GLN N N 15 123.961 . . 1 . . . . . 2 Q N . 51097 1 6 . 1 . 1 4 4 ARG H H 1 9.405 . . 1 . . . . . 3 R HN . 51097 1 7 . 1 . 1 4 4 ARG C C 13 176.577 . . 1 . . . . . 3 R C . 51097 1 8 . 1 . 1 4 4 ARG CA C 13 56.268 . . 1 . . . . . 3 R CA . 51097 1 9 . 1 . 1 4 4 ARG N N 15 123.553 . . 1 . . . . . 3 R N . 51097 1 10 . 1 . 1 5 5 THR H H 1 8.403 . . 1 . . . . . 4 T HN . 51097 1 11 . 1 . 1 5 5 THR CB C 13 69.522 . . 1 . . . . . 4 T CB . 51097 1 12 . 1 . 1 5 5 THR N N 15 120.582 . . 1 . . . . . 4 T N . 51097 1 13 . 1 . 1 6 6 PRO C C 13 177.253 . . 1 . . . . . 5 P C . 51097 1 14 . 1 . 1 7 7 LYS H H 1 9.207 . . 1 . . . . . 6 K HN . 51097 1 15 . 1 . 1 7 7 LYS C C 13 177.504 . . 1 . . . . . 6 K C . 51097 1 16 . 1 . 1 7 7 LYS CA C 13 56.642 . . 1 . . . . . 6 K CA . 51097 1 17 . 1 . 1 7 7 LYS N N 15 125.081 . . 1 . . . . . 6 K N . 51097 1 18 . 1 . 1 8 8 ILE H H 1 8.382 . . 1 . . . . . 7 I HN . 51097 1 19 . 1 . 1 8 8 ILE HD11 H 1 0.701 . . 1 . . . . . 7 I QD1 . 51097 1 20 . 1 . 1 8 8 ILE HD12 H 1 0.701 . . 1 . . . . . 7 I QD1 . 51097 1 21 . 1 . 1 8 8 ILE HD13 H 1 0.701 . . 1 . . . . . 7 I QD1 . 51097 1 22 . 1 . 1 8 8 ILE C C 13 176.241 . . 1 . . . . . 7 I C . 51097 1 23 . 1 . 1 8 8 ILE CA C 13 61.919 . . 1 . . . . . 7 I CA . 51097 1 24 . 1 . 1 8 8 ILE CB C 13 39.986 . . 1 . . . . . 7 I CB . 51097 1 25 . 1 . 1 8 8 ILE CD1 C 13 15.138 . . 1 . . . . . 7 I CD1 . 51097 1 26 . 1 . 1 8 8 ILE N N 15 125.117 . . 1 . . . . . 7 I N . 51097 1 27 . 1 . 1 9 9 GLN H H 1 8.961 . . 1 . . . . . 8 Q HN . 51097 1 28 . 1 . 1 9 9 GLN C C 13 175.123 . . 1 . . . . . 8 Q C . 51097 1 29 . 1 . 1 9 9 GLN CA C 13 55.671 . . 1 . . . . . 8 Q CA . 51097 1 30 . 1 . 1 9 9 GLN CB C 13 31.457 . . 1 . . . . . 8 Q CB . 51097 1 31 . 1 . 1 9 9 GLN N N 15 127.440 . . 1 . . . . . 8 Q N . 51097 1 32 . 1 . 1 10 10 VAL H H 1 9.058 . . 1 . . . . . 9 V HN . 51097 1 33 . 1 . 1 10 10 VAL HG11 H 1 0.917 . . 2 . . . . . 9 V QG1 . 51097 1 34 . 1 . 1 10 10 VAL HG12 H 1 0.917 . . 2 . . . . . 9 V QG1 . 51097 1 35 . 1 . 1 10 10 VAL HG13 H 1 0.917 . . 2 . . . . . 9 V QG1 . 51097 1 36 . 1 . 1 10 10 VAL HG21 H 1 0.975 . . 2 . . . . . 9 V QG2 . 51097 1 37 . 1 . 1 10 10 VAL HG22 H 1 0.975 . . 2 . . . . . 9 V QG2 . 51097 1 38 . 1 . 1 10 10 VAL HG23 H 1 0.975 . . 2 . . . . . 9 V QG2 . 51097 1 39 . 1 . 1 10 10 VAL C C 13 176.588 . . 1 . . . . . 9 V C . 51097 1 40 . 1 . 1 10 10 VAL CA C 13 61.169 . . 1 . . . . . 9 V CA . 51097 1 41 . 1 . 1 10 10 VAL CB C 13 32.101 . . 1 . . . . . 9 V CB . 51097 1 42 . 1 . 1 10 10 VAL CG1 C 13 21.073 . . 2 . . . . . 9 V CG1 . 51097 1 43 . 1 . 1 10 10 VAL CG2 C 13 24.260 . . 2 . . . . . 9 V CG2 . 51097 1 44 . 1 . 1 10 10 VAL N N 15 125.857 . . 1 . . . . . 9 V N . 51097 1 45 . 1 . 1 11 11 TYR H H 1 8.397 . . 1 . . . . . 10 Y HN . 51097 1 46 . 1 . 1 11 11 TYR C C 13 174.743 . . 1 . . . . . 10 Y C . 51097 1 47 . 1 . 1 11 11 TYR CA C 13 56.933 . . 1 . . . . . 10 Y CA . 51097 1 48 . 1 . 1 11 11 TYR CB C 13 37.639 . . 1 . . . . . 10 Y CB . 51097 1 49 . 1 . 1 11 11 TYR N N 15 123.273 . . 1 . . . . . 10 Y N . 51097 1 50 . 1 . 1 12 12 SER H H 1 9.327 . . 1 . . . . . 11 S HN . 51097 1 51 . 1 . 1 12 12 SER C C 13 176.008 . . 1 . . . . . 11 S C . 51097 1 52 . 1 . 1 12 12 SER CA C 13 57.090 . . 1 . . . . . 11 S CA . 51097 1 53 . 1 . 1 12 12 SER CB C 13 63.501 . . 1 . . . . . 11 S CB . 51097 1 54 . 1 . 1 12 12 SER N N 15 117.348 . . 1 . . . . . 11 S N . 51097 1 55 . 1 . 1 13 13 ARG H H 1 8.853 . . 1 . . . . . 12 R HN . 51097 1 56 . 1 . 1 13 13 ARG C C 13 176.624 . . 1 . . . . . 12 R C . 51097 1 57 . 1 . 1 13 13 ARG CA C 13 59.771 . . 1 . . . . . 12 R CA . 51097 1 58 . 1 . 1 13 13 ARG CB C 13 31.284 . . 1 . . . . . 12 R CB . 51097 1 59 . 1 . 1 13 13 ARG N N 15 123.774 . . 1 . . . . . 12 R N . 51097 1 60 . 1 . 1 14 14 HIS H H 1 8.252 . . 1 . . . . . 13 H HN . 51097 1 61 . 1 . 1 14 14 HIS CA C 13 53.361 . . 1 . . . . . 13 H CA . 51097 1 62 . 1 . 1 14 14 HIS CB C 13 29.026 . . 1 . . . . . 13 H CB . 51097 1 63 . 1 . 1 14 14 HIS N N 15 115.378 . . 1 . . . . . 13 H N . 51097 1 64 . 1 . 1 15 15 PRO C C 13 178.265 . . 1 . . . . . 14 P C . 51097 1 65 . 1 . 1 15 15 PRO CB C 13 29.679 . . 1 . . . . . 14 P CB . 51097 1 66 . 1 . 1 16 16 ALA H H 1 9.046 . . 1 . . . . . 15 A HN . 51097 1 67 . 1 . 1 16 16 ALA C C 13 178.205 . . 1 . . . . . 15 A C . 51097 1 68 . 1 . 1 16 16 ALA CA C 13 53.943 . . 1 . . . . . 15 A CA . 51097 1 69 . 1 . 1 16 16 ALA CB C 13 18.188 . . 1 . . . . . 15 A CB . 51097 1 70 . 1 . 1 16 16 ALA N N 15 127.667 . . 1 . . . . . 15 A N . 51097 1 71 . 1 . 1 17 17 GLU H H 1 8.921 . . 1 . . . . . 16 E HN . 51097 1 72 . 1 . 1 17 17 GLU C C 13 176.480 . . 1 . . . . . 16 E C . 51097 1 73 . 1 . 1 17 17 GLU CA C 13 55.812 . . 1 . . . . . 16 E CA . 51097 1 74 . 1 . 1 17 17 GLU CB C 13 30.946 . . 1 . . . . . 16 E CB . 51097 1 75 . 1 . 1 17 17 GLU N N 15 125.175 . . 1 . . . . . 16 E N . 51097 1 76 . 1 . 1 18 18 ASN H H 1 8.777 . . 1 . . . . . 17 N HN . 51097 1 77 . 1 . 1 18 18 ASN C C 13 178.795 . . 1 . . . . . 17 N C . 51097 1 78 . 1 . 1 18 18 ASN CA C 13 55.075 . . 1 . . . . . 17 N CA . 51097 1 79 . 1 . 1 18 18 ASN CB C 13 35.514 . . 1 . . . . . 17 N CB . 51097 1 80 . 1 . 1 18 18 ASN N N 15 123.750 . . 1 . . . . . 17 N N . 51097 1 81 . 1 . 1 19 19 GLY H H 1 8.796 . . 1 . . . . . 18 G HN . 51097 1 82 . 1 . 1 19 19 GLY C C 13 174.656 . . 1 . . . . . 18 G C . 51097 1 83 . 1 . 1 19 19 GLY CA C 13 44.107 . . 1 . . . . . 18 G CA . 51097 1 84 . 1 . 1 19 19 GLY N N 15 109.763 . . 1 . . . . . 18 G N . 51097 1 85 . 1 . 1 20 20 LYS H H 1 7.851 . . 1 . . . . . 19 K HN . 51097 1 86 . 1 . 1 20 20 LYS C C 13 176.625 . . 1 . . . . . 19 K C . 51097 1 87 . 1 . 1 20 20 LYS CA C 13 54.972 . . 1 . . . . . 19 K CA . 51097 1 88 . 1 . 1 20 20 LYS CB C 13 31.723 . . 1 . . . . . 19 K CB . 51097 1 89 . 1 . 1 20 20 LYS N N 15 122.099 . . 1 . . . . . 19 K N . 51097 1 90 . 1 . 1 21 21 SER H H 1 8.361 . . 1 . . . . . 20 S HN . 51097 1 91 . 1 . 1 21 21 SER C C 13 174.750 . . 1 . . . . . 20 S C . 51097 1 92 . 1 . 1 21 21 SER CA C 13 60.307 . . 1 . . . . . 20 S CA . 51097 1 93 . 1 . 1 21 21 SER CB C 13 61.390 . . 1 . . . . . 20 S CB . 51097 1 94 . 1 . 1 21 21 SER N N 15 120.601 . . 1 . . . . . 20 S N . 51097 1 95 . 1 . 1 22 22 ASN H H 1 8.882 . . 1 . . . . . 21 N HN . 51097 1 96 . 1 . 1 22 22 ASN C C 13 175.076 . . 1 . . . . . 21 N C . 51097 1 97 . 1 . 1 22 22 ASN CA C 13 52.153 . . 1 . . . . . 21 N CA . 51097 1 98 . 1 . 1 22 22 ASN CB C 13 40.449 . . 1 . . . . . 21 N CB . 51097 1 99 . 1 . 1 22 22 ASN N N 15 127.712 . . 1 . . . . . 21 N N . 51097 1 100 . 1 . 1 23 23 PHE H H 1 10.380 . . 1 . . . . . 22 F HN . 51097 1 101 . 1 . 1 23 23 PHE C C 13 174.749 . . 1 . . . . . 22 F C . 51097 1 102 . 1 . 1 23 23 PHE CA C 13 58.369 . . 1 . . . . . 22 F CA . 51097 1 103 . 1 . 1 23 23 PHE CB C 13 41.611 . . 1 . . . . . 22 F CB . 51097 1 104 . 1 . 1 23 23 PHE N N 15 120.430 . . 1 . . . . . 22 F N . 51097 1 105 . 1 . 1 24 24 LEU H H 1 8.975 . . 1 . . . . . 23 L HN . 51097 1 106 . 1 . 1 24 24 LEU HD11 H 1 0.015 . . 2 . . . . . 23 L QD1 . 51097 1 107 . 1 . 1 24 24 LEU HD12 H 1 0.015 . . 2 . . . . . 23 L QD1 . 51097 1 108 . 1 . 1 24 24 LEU HD13 H 1 0.015 . . 2 . . . . . 23 L QD1 . 51097 1 109 . 1 . 1 24 24 LEU HD21 H 1 -0.580 . . 2 . . . . . 23 L QD2 . 51097 1 110 . 1 . 1 24 24 LEU HD22 H 1 -0.580 . . 2 . . . . . 23 L QD2 . 51097 1 111 . 1 . 1 24 24 LEU HD23 H 1 -0.580 . . 2 . . . . . 23 L QD2 . 51097 1 112 . 1 . 1 24 24 LEU C C 13 174.558 . . 1 . . . . . 23 L C . 51097 1 113 . 1 . 1 24 24 LEU CA C 13 54.027 . . 1 . . . . . 23 L CA . 51097 1 114 . 1 . 1 24 24 LEU CB C 13 39.724 . . 1 . . . . . 23 L CB . 51097 1 115 . 1 . 1 24 24 LEU CD1 C 13 26.184 . . 2 . . . . . 23 L CD1 . 51097 1 116 . 1 . 1 24 24 LEU CD2 C 13 20.722 . . 2 . . . . . 23 L CD2 . 51097 1 117 . 1 . 1 24 24 LEU N N 15 127.607 . . 1 . . . . . 23 L N . 51097 1 118 . 1 . 1 25 25 ASN H H 1 8.110 . . 1 . . . . . 24 N HN . 51097 1 119 . 1 . 1 25 25 ASN C C 13 174.774 . . 1 . . . . . 24 N C . 51097 1 120 . 1 . 1 25 25 ASN CA C 13 52.500 . . 1 . . . . . 24 N CA . 51097 1 121 . 1 . 1 25 25 ASN CB C 13 39.930 . . 1 . . . . . 24 N CB . 51097 1 122 . 1 . 1 25 25 ASN N N 15 122.036 . . 1 . . . . . 24 N N . 51097 1 123 . 1 . 1 26 26 CYS H H 1 9.578 . . 1 . . . . . 25 C HN . 51097 1 124 . 1 . 1 26 26 CYS C C 13 172.827 . . 1 . . . . . 25 C C . 51097 1 125 . 1 . 1 26 26 CYS N N 15 121.245 . . 1 . . . . . 25 C N . 51097 1 126 . 1 . 1 27 27 TYR H H 1 9.660 . . 1 . . . . . 26 Y HN . 51097 1 127 . 1 . 1 27 27 TYR C C 13 175.775 . . 1 . . . . . 26 Y C . 51097 1 128 . 1 . 1 27 27 TYR CA C 13 56.873 . . 1 . . . . . 26 Y CA . 51097 1 129 . 1 . 1 27 27 TYR CB C 13 39.672 . . 1 . . . . . 26 Y CB . 51097 1 130 . 1 . 1 27 27 TYR N N 15 130.223 . . 1 . . . . . 26 Y N . 51097 1 131 . 1 . 1 28 28 VAL H H 1 8.804 . . 1 . . . . . 27 V HN . 51097 1 132 . 1 . 1 28 28 VAL HG11 H 1 0.914 . . 2 . . . . . 27 V QG1 . 51097 1 133 . 1 . 1 28 28 VAL HG12 H 1 0.914 . . 2 . . . . . 27 V QG1 . 51097 1 134 . 1 . 1 28 28 VAL HG13 H 1 0.914 . . 2 . . . . . 27 V QG1 . 51097 1 135 . 1 . 1 28 28 VAL HG21 H 1 0.746 . . 2 . . . . . 27 V QG2 . 51097 1 136 . 1 . 1 28 28 VAL HG22 H 1 0.746 . . 2 . . . . . 27 V QG2 . 51097 1 137 . 1 . 1 28 28 VAL HG23 H 1 0.746 . . 2 . . . . . 27 V QG2 . 51097 1 138 . 1 . 1 28 28 VAL C C 13 175.676 . . 1 . . . . . 27 V C . 51097 1 139 . 1 . 1 28 28 VAL CA C 13 60.384 . . 1 . . . . . 27 V CA . 51097 1 140 . 1 . 1 28 28 VAL CG1 C 13 22.070 . . 2 . . . . . 27 V CG1 . 51097 1 141 . 1 . 1 28 28 VAL CG2 C 13 23.659 . . 2 . . . . . 27 V CG2 . 51097 1 142 . 1 . 1 28 28 VAL N N 15 129.525 . . 1 . . . . . 27 V N . 51097 1 143 . 1 . 1 29 29 SER H H 1 8.928 . . 1 . . . . . 28 S HN . 51097 1 144 . 1 . 1 29 29 SER CA C 13 57.882 . . 1 . . . . . 28 S CA . 51097 1 145 . 1 . 1 29 29 SER CB C 13 65.900 . . 1 . . . . . 28 S CB . 51097 1 146 . 1 . 1 29 29 SER N N 15 117.935 . . 1 . . . . . 28 S N . 51097 1 147 . 1 . 1 30 30 GLY C C 13 174.765 . . 1 . . . . . 29 G C . 51097 1 148 . 1 . 1 31 31 PHE H H 1 7.159 . . 1 . . . . . 30 F HN . 51097 1 149 . 1 . 1 31 31 PHE C C 13 175.739 . . 1 . . . . . 30 F C . 51097 1 150 . 1 . 1 31 31 PHE CA C 13 54.718 . . 1 . . . . . 30 F CA . 51097 1 151 . 1 . 1 31 31 PHE CB C 13 40.187 . . 1 . . . . . 30 F CB . 51097 1 152 . 1 . 1 31 31 PHE N N 15 111.669 . . 1 . . . . . 30 F N . 51097 1 153 . 1 . 1 32 32 HIS H H 1 8.634 . . 1 . . . . . 31 H HN . 51097 1 154 . 1 . 1 32 32 HIS CA C 13 58.592 . . 1 . . . . . 31 H CA . 51097 1 155 . 1 . 1 32 32 HIS N N 15 120.310 . . 1 . . . . . 31 H N . 51097 1 156 . 1 . 1 33 33 PRO C C 13 178.116 . . 1 . . . . . 32 P C . 51097 1 157 . 1 . 1 34 34 SER H H 1 8.268 . . 1 . . . . . 33 S HN . 51097 1 158 . 1 . 1 34 34 SER C C 13 175.092 . . 1 . . . . . 33 S C . 51097 1 159 . 1 . 1 34 34 SER CA C 13 61.380 . . 1 . . . . . 33 S CA . 51097 1 160 . 1 . 1 34 34 SER CB C 13 60.771 . . 1 . . . . . 33 S CB . 51097 1 161 . 1 . 1 34 34 SER N N 15 112.735 . . 1 . . . . . 33 S N . 51097 1 162 . 1 . 1 35 35 ASP H H 1 7.186 . . 1 . . . . . 34 D HN . 51097 1 163 . 1 . 1 35 35 ASP C C 13 175.380 . . 1 . . . . . 34 D C . 51097 1 164 . 1 . 1 35 35 ASP CA C 13 55.712 . . 1 . . . . . 34 D CA . 51097 1 165 . 1 . 1 35 35 ASP CB C 13 38.882 . . 1 . . . . . 34 D CB . 51097 1 166 . 1 . 1 35 35 ASP N N 15 120.678 . . 1 . . . . . 34 D N . 51097 1 167 . 1 . 1 36 36 ILE H H 1 7.909 . . 1 . . . . . 35 I HN . 51097 1 168 . 1 . 1 36 36 ILE HD11 H 1 -0.549 . . 1 . . . . . 35 I QD1 . 51097 1 169 . 1 . 1 36 36 ILE HD12 H 1 -0.549 . . 1 . . . . . 35 I QD1 . 51097 1 170 . 1 . 1 36 36 ILE HD13 H 1 -0.549 . . 1 . . . . . 35 I QD1 . 51097 1 171 . 1 . 1 36 36 ILE C C 13 173.173 . . 1 . . . . . 35 I C . 51097 1 172 . 1 . 1 36 36 ILE CA C 13 61.432 . . 1 . . . . . 35 I CA . 51097 1 173 . 1 . 1 36 36 ILE CB C 13 38.976 . . 1 . . . . . 35 I CB . 51097 1 174 . 1 . 1 36 36 ILE CD1 C 13 12.900 . . 1 . . . . . 35 I CD1 . 51097 1 175 . 1 . 1 36 36 ILE N N 15 124.277 . . 1 . . . . . 35 I N . 51097 1 176 . 1 . 1 37 37 GLU H H 1 7.964 . . 1 . . . . . 36 E HN . 51097 1 177 . 1 . 1 37 37 GLU C C 13 175.578 . . 1 . . . . . 36 E C . 51097 1 178 . 1 . 1 37 37 GLU CA C 13 55.674 . . 1 . . . . . 36 E CA . 51097 1 179 . 1 . 1 37 37 GLU CB C 13 30.850 . . 1 . . . . . 36 E CB . 51097 1 180 . 1 . 1 37 37 GLU N N 15 126.164 . . 1 . . . . . 36 E N . 51097 1 181 . 1 . 1 38 38 VAL H H 1 7.952 . . 1 . . . . . 37 V HN . 51097 1 182 . 1 . 1 38 38 VAL HG11 H 1 0.238 . . 2 . . . . . 37 V QG1 . 51097 1 183 . 1 . 1 38 38 VAL HG12 H 1 0.238 . . 2 . . . . . 37 V QG1 . 51097 1 184 . 1 . 1 38 38 VAL HG13 H 1 0.238 . . 2 . . . . . 37 V QG1 . 51097 1 185 . 1 . 1 38 38 VAL HG21 H 1 0.490 . . 2 . . . . . 37 V QG2 . 51097 1 186 . 1 . 1 38 38 VAL HG22 H 1 0.490 . . 2 . . . . . 37 V QG2 . 51097 1 187 . 1 . 1 38 38 VAL HG23 H 1 0.490 . . 2 . . . . . 37 V QG2 . 51097 1 188 . 1 . 1 38 38 VAL C C 13 174.792 . . 1 . . . . . 37 V C . 51097 1 189 . 1 . 1 38 38 VAL CA C 13 61.307 . . 1 . . . . . 37 V CA . 51097 1 190 . 1 . 1 38 38 VAL CB C 13 32.260 . . 1 . . . . . 37 V CB . 51097 1 191 . 1 . 1 38 38 VAL CG1 C 13 21.573 . . 2 . . . . . 37 V CG1 . 51097 1 192 . 1 . 1 38 38 VAL CG2 C 13 21.726 . . 2 . . . . . 37 V CG2 . 51097 1 193 . 1 . 1 38 38 VAL N N 15 125.601 . . 1 . . . . . 37 V N . 51097 1 194 . 1 . 1 39 39 ASP H H 1 8.786 . . 1 . . . . . 38 D HN . 51097 1 195 . 1 . 1 39 39 ASP C C 13 175.631 . . 1 . . . . . 38 D C . 51097 1 196 . 1 . 1 39 39 ASP CA C 13 53.508 . . 1 . . . . . 38 D CA . 51097 1 197 . 1 . 1 39 39 ASP CB C 13 44.425 . . 1 . . . . . 38 D CB . 51097 1 198 . 1 . 1 39 39 ASP N N 15 123.069 . . 1 . . . . . 38 D N . 51097 1 199 . 1 . 1 40 40 LEU H H 1 9.046 . . 1 . . . . . 39 L HN . 51097 1 200 . 1 . 1 40 40 LEU HD11 H 1 0.742 . . 2 . . . . . 39 L QD1 . 51097 1 201 . 1 . 1 40 40 LEU HD12 H 1 0.742 . . 2 . . . . . 39 L QD1 . 51097 1 202 . 1 . 1 40 40 LEU HD13 H 1 0.742 . . 2 . . . . . 39 L QD1 . 51097 1 203 . 1 . 1 40 40 LEU HD21 H 1 0.720 . . 2 . . . . . 39 L QD2 . 51097 1 204 . 1 . 1 40 40 LEU HD22 H 1 0.720 . . 2 . . . . . 39 L QD2 . 51097 1 205 . 1 . 1 40 40 LEU HD23 H 1 0.720 . . 2 . . . . . 39 L QD2 . 51097 1 206 . 1 . 1 40 40 LEU C C 13 175.889 . . 1 . . . . . 39 L C . 51097 1 207 . 1 . 1 40 40 LEU CA C 13 54.434 . . 1 . . . . . 39 L CA . 51097 1 208 . 1 . 1 40 40 LEU CB C 13 41.745 . . 1 . . . . . 39 L CB . 51097 1 209 . 1 . 1 40 40 LEU CD1 C 13 24.829 . . 2 . . . . . 39 L CD1 . 51097 1 210 . 1 . 1 40 40 LEU CD2 C 13 26.209 . . 2 . . . . . 39 L CD2 . 51097 1 211 . 1 . 1 40 40 LEU N N 15 121.615 . . 1 . . . . . 39 L N . 51097 1 212 . 1 . 1 41 41 LEU H H 1 8.932 . . 1 . . . . . 40 L HN . 51097 1 213 . 1 . 1 41 41 LEU HD11 H 1 0.589 . . 2 . . . . . 40 L QD1 . 51097 1 214 . 1 . 1 41 41 LEU HD12 H 1 0.589 . . 2 . . . . . 40 L QD1 . 51097 1 215 . 1 . 1 41 41 LEU HD13 H 1 0.589 . . 2 . . . . . 40 L QD1 . 51097 1 216 . 1 . 1 41 41 LEU HD21 H 1 0.384 . . 2 . . . . . 40 L QD2 . 51097 1 217 . 1 . 1 41 41 LEU HD22 H 1 0.384 . . 2 . . . . . 40 L QD2 . 51097 1 218 . 1 . 1 41 41 LEU HD23 H 1 0.384 . . 2 . . . . . 40 L QD2 . 51097 1 219 . 1 . 1 41 41 LEU C C 13 176.748 . . 1 . . . . . 40 L C . 51097 1 220 . 1 . 1 41 41 LEU CA C 13 53.649 . . 1 . . . . . 40 L CA . 51097 1 221 . 1 . 1 41 41 LEU CB C 13 43.597 . . 1 . . . . . 40 L CB . 51097 1 222 . 1 . 1 41 41 LEU CD1 C 13 26.088 . . 2 . . . . . 40 L CD1 . 51097 1 223 . 1 . 1 41 41 LEU CD2 C 13 22.405 . . 2 . . . . . 40 L CD2 . 51097 1 224 . 1 . 1 41 41 LEU N N 15 120.705 . . 1 . . . . . 40 L N . 51097 1 225 . 1 . 1 42 42 LYS H H 1 8.768 . . 1 . . . . . 41 K HN . 51097 1 226 . 1 . 1 42 42 LYS C C 13 177.759 . . 1 . . . . . 41 K C . 51097 1 227 . 1 . 1 42 42 LYS CA C 13 55.040 . . 1 . . . . . 41 K CA . 51097 1 228 . 1 . 1 42 42 LYS CB C 13 32.302 . . 1 . . . . . 41 K CB . 51097 1 229 . 1 . 1 42 42 LYS N N 15 121.439 . . 1 . . . . . 41 K N . 51097 1 230 . 1 . 1 43 43 ASN H H 1 9.715 . . 1 . . . . . 42 N HN . 51097 1 231 . 1 . 1 43 43 ASN C C 13 176.985 . . 1 . . . . . 42 N C . 51097 1 232 . 1 . 1 43 43 ASN CA C 13 55.222 . . 1 . . . . . 42 N CA . 51097 1 233 . 1 . 1 43 43 ASN CB C 13 35.826 . . 1 . . . . . 42 N CB . 51097 1 234 . 1 . 1 43 43 ASN N N 15 128.892 . . 1 . . . . . 42 N N . 51097 1 235 . 1 . 1 44 44 GLY H H 1 8.832 . . 1 . . . . . 43 G HN . 51097 1 236 . 1 . 1 44 44 GLY C C 13 174.367 . . 1 . . . . . 43 G C . 51097 1 237 . 1 . 1 44 44 GLY N N 15 103.096 . . 1 . . . . . 43 G N . 51097 1 238 . 1 . 1 45 45 GLU H H 1 7.746 . . 1 . . . . . 44 E HN . 51097 1 239 . 1 . 1 45 45 GLU C C 13 177.035 . . 1 . . . . . 44 E C . 51097 1 240 . 1 . 1 45 45 GLU CA C 13 55.018 . . 1 . . . . . 44 E CA . 51097 1 241 . 1 . 1 45 45 GLU CB C 13 30.096 . . 1 . . . . . 44 E CB . 51097 1 242 . 1 . 1 45 45 GLU N N 15 121.389 . . 1 . . . . . 44 E N . 51097 1 243 . 1 . 1 46 46 ARG H H 1 8.665 . . 1 . . . . . 45 R HN . 51097 1 244 . 1 . 1 46 46 ARG C C 13 177.629 . . 1 . . . . . 45 R C . 51097 1 245 . 1 . 1 46 46 ARG CA C 13 58.300 . . 1 . . . . . 45 R CA . 51097 1 246 . 1 . 1 46 46 ARG CB C 13 28.667 . . 1 . . . . . 45 R CB . 51097 1 247 . 1 . 1 46 46 ARG N N 15 125.009 . . 1 . . . . . 45 R N . 51097 1 248 . 1 . 1 47 47 ILE H H 1 8.791 . . 1 . . . . . 46 I HN . 51097 1 249 . 1 . 1 47 47 ILE HD11 H 1 0.827 . . 1 . . . . . 46 I QD1 . 51097 1 250 . 1 . 1 47 47 ILE HD12 H 1 0.827 . . 1 . . . . . 46 I QD1 . 51097 1 251 . 1 . 1 47 47 ILE HD13 H 1 0.827 . . 1 . . . . . 46 I QD1 . 51097 1 252 . 1 . 1 47 47 ILE C C 13 177.348 . . 1 . . . . . 46 I C . 51097 1 253 . 1 . 1 47 47 ILE CA C 13 62.380 . . 1 . . . . . 46 I CA . 51097 1 254 . 1 . 1 47 47 ILE CB C 13 37.035 . . 1 . . . . . 46 I CB . 51097 1 255 . 1 . 1 47 47 ILE CD1 C 13 13.691 . . 1 . . . . . 46 I CD1 . 51097 1 256 . 1 . 1 47 47 ILE N N 15 129.350 . . 1 . . . . . 46 I N . 51097 1 257 . 1 . 1 48 48 GLU H H 1 8.466 . . 1 . . . . . 47 E HN . 51097 1 258 . 1 . 1 48 48 GLU C C 13 178.562 . . 1 . . . . . 47 E C . 51097 1 259 . 1 . 1 48 48 GLU CA C 13 59.180 . . 1 . . . . . 47 E CA . 51097 1 260 . 1 . 1 48 48 GLU CB C 13 28.789 . . 1 . . . . . 47 E CB . 51097 1 261 . 1 . 1 48 48 GLU N N 15 126.914 . . 1 . . . . . 47 E N . 51097 1 262 . 1 . 1 49 49 LYS H H 1 8.031 . . 1 . . . . . 48 K HN . 51097 1 263 . 1 . 1 49 49 LYS C C 13 175.878 . . 1 . . . . . 48 K C . 51097 1 264 . 1 . 1 49 49 LYS CA C 13 56.508 . . 1 . . . . . 48 K CA . 51097 1 265 . 1 . 1 49 49 LYS CB C 13 28.903 . . 1 . . . . . 48 K CB . 51097 1 266 . 1 . 1 49 49 LYS N N 15 120.169 . . 1 . . . . . 48 K N . 51097 1 267 . 1 . 1 50 50 VAL H H 1 7.818 . . 1 . . . . . 49 V HN . 51097 1 268 . 1 . 1 50 50 VAL HG11 H 1 1.088 . . 2 . . . . . 49 V QG1 . 51097 1 269 . 1 . 1 50 50 VAL HG12 H 1 1.088 . . 2 . . . . . 49 V QG1 . 51097 1 270 . 1 . 1 50 50 VAL HG13 H 1 1.088 . . 2 . . . . . 49 V QG1 . 51097 1 271 . 1 . 1 50 50 VAL HG21 H 1 1.020 . . 2 . . . . . 49 V QG2 . 51097 1 272 . 1 . 1 50 50 VAL HG22 H 1 1.020 . . 2 . . . . . 49 V QG2 . 51097 1 273 . 1 . 1 50 50 VAL HG23 H 1 1.020 . . 2 . . . . . 49 V QG2 . 51097 1 274 . 1 . 1 50 50 VAL C C 13 176.106 . . 1 . . . . . 49 V C . 51097 1 275 . 1 . 1 50 50 VAL CA C 13 61.497 . . 1 . . . . . 49 V CA . 51097 1 276 . 1 . 1 50 50 VAL CB C 13 32.962 . . 1 . . . . . 49 V CB . 51097 1 277 . 1 . 1 50 50 VAL CG1 C 13 22.554 . . 2 . . . . . 49 V CG1 . 51097 1 278 . 1 . 1 50 50 VAL CG2 C 13 21.438 . . 2 . . . . . 49 V CG2 . 51097 1 279 . 1 . 1 50 50 VAL N N 15 122.959 . . 1 . . . . . 49 V N . 51097 1 280 . 1 . 1 51 51 GLU H H 1 8.380 . . 1 . . . . . 50 E HN . 51097 1 281 . 1 . 1 51 51 GLU C C 13 175.331 . . 1 . . . . . 50 E C . 51097 1 282 . 1 . 1 51 51 GLU CA C 13 55.097 . . 1 . . . . . 50 E CA . 51097 1 283 . 1 . 1 51 51 GLU CB C 13 30.662 . . 1 . . . . . 50 E CB . 51097 1 284 . 1 . 1 51 51 GLU N N 15 125.871 . . 1 . . . . . 50 E N . 51097 1 285 . 1 . 1 52 52 HIS H H 1 8.048 . . 1 . . . . . 51 H HN . 51097 1 286 . 1 . 1 52 52 HIS C C 13 176.561 . . 1 . . . . . 51 H C . 51097 1 287 . 1 . 1 52 52 HIS CA C 13 54.487 . . 1 . . . . . 51 H CA . 51097 1 288 . 1 . 1 52 52 HIS CB C 13 29.066 . . 1 . . . . . 51 H CB . 51097 1 289 . 1 . 1 52 52 HIS N N 15 112.467 . . 1 . . . . . 51 H N . 51097 1 290 . 1 . 1 53 53 SER H H 1 9.091 . . 1 . . . . . 52 S HN . 51097 1 291 . 1 . 1 53 53 SER C C 13 175.696 . . 1 . . . . . 52 S C . 51097 1 292 . 1 . 1 53 53 SER CA C 13 58.199 . . 1 . . . . . 52 S CA . 51097 1 293 . 1 . 1 53 53 SER CB C 13 64.014 . . 1 . . . . . 52 S CB . 51097 1 294 . 1 . 1 53 53 SER N N 15 117.399 . . 1 . . . . . 52 S N . 51097 1 295 . 1 . 1 54 54 ASP H H 1 8.593 . . 1 . . . . . 53 D HN . 51097 1 296 . 1 . 1 54 54 ASP C C 13 178.207 . . 1 . . . . . 53 D C . 51097 1 297 . 1 . 1 54 54 ASP CA C 13 55.437 . . 1 . . . . . 53 D CA . 51097 1 298 . 1 . 1 54 54 ASP CB C 13 39.485 . . 1 . . . . . 53 D CB . 51097 1 299 . 1 . 1 54 54 ASP N N 15 120.343 . . 1 . . . . . 53 D N . 51097 1 300 . 1 . 1 55 55 LEU H H 1 8.762 . . 1 . . . . . 54 L HN . 51097 1 301 . 1 . 1 55 55 LEU HD21 H 1 1.075 . . 2 . . . . . 54 L QD2 . 51097 1 302 . 1 . 1 55 55 LEU HD22 H 1 1.075 . . 2 . . . . . 54 L QD2 . 51097 1 303 . 1 . 1 55 55 LEU HD23 H 1 1.075 . . 2 . . . . . 54 L QD2 . 51097 1 304 . 1 . 1 55 55 LEU C C 13 177.685 . . 1 . . . . . 54 L C . 51097 1 305 . 1 . 1 55 55 LEU CA C 13 57.298 . . 1 . . . . . 54 L CA . 51097 1 306 . 1 . 1 55 55 LEU CD2 C 13 24.265 . . 2 . . . . . 54 L CD2 . 51097 1 307 . 1 . 1 55 55 LEU N N 15 126.680 . . 1 . . . . . 54 L N . 51097 1 308 . 1 . 1 56 56 SER H H 1 8.032 . . 1 . . . . . 55 S HN . 51097 1 309 . 1 . 1 56 56 SER C C 13 172.047 . . 1 . . . . . 55 S C . 51097 1 310 . 1 . 1 56 56 SER CA C 13 58.074 . . 1 . . . . . 55 S CA . 51097 1 311 . 1 . 1 56 56 SER N N 15 122.886 . . 1 . . . . . 55 S N . 51097 1 312 . 1 . 1 57 57 PHE H H 1 8.090 . . 1 . . . . . 56 F HN . 51097 1 313 . 1 . 1 57 57 PHE CA C 13 56.849 . . 1 . . . . . 56 F CA . 51097 1 314 . 1 . 1 57 57 PHE N N 15 119.766 . . 1 . . . . . 56 F N . 51097 1 315 . 1 . 1 58 58 SER C C 13 175.806 . . 1 . . . . . 57 S C . 51097 1 316 . 1 . 1 59 59 LYS H H 1 7.388 . . 1 . . . . . 58 K HN . 51097 1 317 . 1 . 1 59 59 LYS C C 13 177.903 . . 1 . . . . . 58 K C . 51097 1 318 . 1 . 1 59 59 LYS CA C 13 59.093 . . 1 . . . . . 58 K CA . 51097 1 319 . 1 . 1 59 59 LYS N N 15 113.531 . . 1 . . . . . 58 K N . 51097 1 320 . 1 . 1 60 60 ASP H H 1 7.639 . . 1 . . . . . 59 D HN . 51097 1 321 . 1 . 1 60 60 ASP N N 15 117.038 . . 1 . . . . . 59 D N . 51097 1 322 . 1 . 1 63 63 PHE C C 13 175.742 . . 1 . . . . . 62 F C . 51097 1 323 . 1 . 1 64 64 TYR H H 1 8.133 . . 1 . . . . . 63 Y HN . 51097 1 324 . 1 . 1 64 64 TYR C C 13 175.503 . . 1 . . . . . 63 Y C . 51097 1 325 . 1 . 1 64 64 TYR CA C 13 57.294 . . 1 . . . . . 63 Y CA . 51097 1 326 . 1 . 1 64 64 TYR N N 15 112.026 . . 1 . . . . . 63 Y N . 51097 1 327 . 1 . 1 65 65 LEU H H 1 9.124 . . 1 . . . . . 64 L HN . 51097 1 328 . 1 . 1 65 65 LEU HD11 H 1 1.056 . . 2 . . . . . 64 L QD1 . 51097 1 329 . 1 . 1 65 65 LEU HD12 H 1 1.056 . . 2 . . . . . 64 L QD1 . 51097 1 330 . 1 . 1 65 65 LEU HD13 H 1 1.056 . . 2 . . . . . 64 L QD1 . 51097 1 331 . 1 . 1 65 65 LEU HD21 H 1 0.982 . . 2 . . . . . 64 L QD2 . 51097 1 332 . 1 . 1 65 65 LEU HD22 H 1 0.982 . . 2 . . . . . 64 L QD2 . 51097 1 333 . 1 . 1 65 65 LEU HD23 H 1 0.982 . . 2 . . . . . 64 L QD2 . 51097 1 334 . 1 . 1 65 65 LEU C C 13 173.778 . . 1 . . . . . 64 L C . 51097 1 335 . 1 . 1 65 65 LEU CA C 13 56.424 . . 1 . . . . . 64 L CA . 51097 1 336 . 1 . 1 65 65 LEU CB C 13 44.785 . . 1 . . . . . 64 L CB . 51097 1 337 . 1 . 1 65 65 LEU CD1 C 13 25.937 . . 2 . . . . . 64 L CD1 . 51097 1 338 . 1 . 1 65 65 LEU CD2 C 13 25.665 . . 2 . . . . . 64 L CD2 . 51097 1 339 . 1 . 1 65 65 LEU N N 15 120.445 . . 1 . . . . . 64 L N . 51097 1 340 . 1 . 1 66 66 LEU H H 1 8.117 . . 1 . . . . . 65 L HN . 51097 1 341 . 1 . 1 66 66 LEU HD11 H 1 1.042 . . 2 . . . . . 65 L QD1 . 51097 1 342 . 1 . 1 66 66 LEU HD12 H 1 1.042 . . 2 . . . . . 65 L QD1 . 51097 1 343 . 1 . 1 66 66 LEU HD13 H 1 1.042 . . 2 . . . . . 65 L QD1 . 51097 1 344 . 1 . 1 66 66 LEU HD21 H 1 0.776 . . 2 . . . . . 65 L QD2 . 51097 1 345 . 1 . 1 66 66 LEU HD22 H 1 0.776 . . 2 . . . . . 65 L QD2 . 51097 1 346 . 1 . 1 66 66 LEU HD23 H 1 0.776 . . 2 . . . . . 65 L QD2 . 51097 1 347 . 1 . 1 66 66 LEU C C 13 176.460 . . 1 . . . . . 65 L C . 51097 1 348 . 1 . 1 66 66 LEU CA C 13 54.772 . . 1 . . . . . 65 L CA . 51097 1 349 . 1 . 1 66 66 LEU CB C 13 44.767 . . 1 . . . . . 65 L CB . 51097 1 350 . 1 . 1 66 66 LEU CD1 C 13 23.935 . . 2 . . . . . 65 L CD1 . 51097 1 351 . 1 . 1 66 66 LEU CD2 C 13 25.949 . . 2 . . . . . 65 L CD2 . 51097 1 352 . 1 . 1 66 66 LEU N N 15 122.611 . . 1 . . . . . 65 L N . 51097 1 353 . 1 . 1 67 67 TYR H H 1 9.062 . . 1 . . . . . 66 Y HN . 51097 1 354 . 1 . 1 67 67 TYR C C 13 176.384 . . 1 . . . . . 66 Y C . 51097 1 355 . 1 . 1 67 67 TYR CA C 13 57.609 . . 1 . . . . . 66 Y CA . 51097 1 356 . 1 . 1 67 67 TYR CB C 13 40.167 . . 1 . . . . . 66 Y CB . 51097 1 357 . 1 . 1 67 67 TYR N N 15 127.553 . . 1 . . . . . 66 Y N . 51097 1 358 . 1 . 1 68 68 TYR H H 1 8.887 . . 1 . . . . . 67 Y HN . 51097 1 359 . 1 . 1 68 68 TYR C C 13 174.999 . . 1 . . . . . 67 Y C . 51097 1 360 . 1 . 1 68 68 TYR CA C 13 56.650 . . 1 . . . . . 67 Y CA . 51097 1 361 . 1 . 1 68 68 TYR CB C 13 39.499 . . 1 . . . . . 67 Y CB . 51097 1 362 . 1 . 1 68 68 TYR N N 15 117.143 . . 1 . . . . . 67 Y N . 51097 1 363 . 1 . 1 69 69 THR H H 1 8.252 . . 1 . . . . . 68 T HN . 51097 1 364 . 1 . 1 69 69 THR C C 13 172.747 . . 1 . . . . . 68 T C . 51097 1 365 . 1 . 1 69 69 THR CA C 13 60.699 . . 1 . . . . . 68 T CA . 51097 1 366 . 1 . 1 69 69 THR CB C 13 68.633 . . 1 . . . . . 68 T CB . 51097 1 367 . 1 . 1 69 69 THR N N 15 112.473 . . 1 . . . . . 68 T N . 51097 1 368 . 1 . 1 70 70 GLU H H 1 8.497 . . 1 . . . . . 69 E HN . 51097 1 369 . 1 . 1 70 70 GLU C C 13 177.025 . . 1 . . . . . 69 E C . 51097 1 370 . 1 . 1 70 70 GLU CA C 13 57.353 . . 1 . . . . . 69 E CA . 51097 1 371 . 1 . 1 70 70 GLU CB C 13 28.145 . . 1 . . . . . 69 E CB . 51097 1 372 . 1 . 1 70 70 GLU N N 15 130.771 . . 1 . . . . . 69 E N . 51097 1 373 . 1 . 1 71 71 PHE H H 1 8.668 . . 1 . . . . . 70 F HN . 51097 1 374 . 1 . 1 71 71 PHE C C 13 173.109 . . 1 . . . . . 70 F C . 51097 1 375 . 1 . 1 71 71 PHE CA C 13 56.066 . . 1 . . . . . 70 F CA . 51097 1 376 . 1 . 1 71 71 PHE CB C 13 39.327 . . 1 . . . . . 70 F CB . 51097 1 377 . 1 . 1 71 71 PHE N N 15 126.290 . . 1 . . . . . 70 F N . 51097 1 378 . 1 . 1 72 72 THR H H 1 8.267 . . 1 . . . . . 71 T HN . 51097 1 379 . 1 . 1 72 72 THR CA C 13 59.210 . . 1 . . . . . 71 T CA . 51097 1 380 . 1 . 1 72 72 THR CB C 13 68.569 . . 1 . . . . . 71 T CB . 51097 1 381 . 1 . 1 72 72 THR N N 15 117.942 . . 1 . . . . . 71 T N . 51097 1 382 . 1 . 1 73 73 PRO C C 13 176.252 . . 1 . . . . . 72 P C . 51097 1 383 . 1 . 1 74 74 THR H H 1 8.014 . . 1 . . . . . 73 T HN . 51097 1 384 . 1 . 1 74 74 THR C C 13 176.604 . . 1 . . . . . 73 T C . 51097 1 385 . 1 . 1 74 74 THR CA C 13 60.700 . . 1 . . . . . 73 T CA . 51097 1 386 . 1 . 1 74 74 THR CB C 13 71.534 . . 1 . . . . . 73 T CB . 51097 1 387 . 1 . 1 74 74 THR N N 15 111.031 . . 1 . . . . . 73 T N . 51097 1 388 . 1 . 1 75 75 GLU H H 1 9.012 . . 1 . . . . . 74 E HN . 51097 1 389 . 1 . 1 75 75 GLU C C 13 179.147 . . 1 . . . . . 74 E C . 51097 1 390 . 1 . 1 75 75 GLU CA C 13 59.553 . . 1 . . . . . 74 E CA . 51097 1 391 . 1 . 1 75 75 GLU CB C 13 28.197 . . 1 . . . . . 74 E CB . 51097 1 392 . 1 . 1 75 75 GLU N N 15 119.299 . . 1 . . . . . 74 E N . 51097 1 393 . 1 . 1 76 76 LYS H H 1 7.783 . . 1 . . . . . 75 K HN . 51097 1 394 . 1 . 1 76 76 LYS C C 13 178.182 . . 1 . . . . . 75 K C . 51097 1 395 . 1 . 1 76 76 LYS CA C 13 57.082 . . 1 . . . . . 75 K CA . 51097 1 396 . 1 . 1 76 76 LYS CB C 13 32.180 . . 1 . . . . . 75 K CB . 51097 1 397 . 1 . 1 76 76 LYS N N 15 114.274 . . 1 . . . . . 75 K N . 51097 1 398 . 1 . 1 77 77 ASP H H 1 7.090 . . 1 . . . . . 76 D HN . 51097 1 399 . 1 . 1 77 77 ASP C C 13 176.420 . . 1 . . . . . 76 D C . 51097 1 400 . 1 . 1 77 77 ASP CA C 13 56.179 . . 1 . . . . . 76 D CA . 51097 1 401 . 1 . 1 77 77 ASP CB C 13 41.815 . . 1 . . . . . 76 D CB . 51097 1 402 . 1 . 1 77 77 ASP N N 15 118.605 . . 1 . . . . . 76 D N . 51097 1 403 . 1 . 1 78 78 GLU H H 1 8.552 . . 1 . . . . . 77 E HN . 51097 1 404 . 1 . 1 78 78 GLU C C 13 176.281 . . 1 . . . . . 77 E C . 51097 1 405 . 1 . 1 78 78 GLU CA C 13 55.529 . . 1 . . . . . 77 E CA . 51097 1 406 . 1 . 1 78 78 GLU CB C 13 31.078 . . 1 . . . . . 77 E CB . 51097 1 407 . 1 . 1 78 78 GLU N N 15 123.420 . . 1 . . . . . 77 E N . 51097 1 408 . 1 . 1 79 79 TYR H H 1 9.499 . . 1 . . . . . 78 Y HN . 51097 1 409 . 1 . 1 79 79 TYR C C 13 176.640 . . 1 . . . . . 78 Y C . 51097 1 410 . 1 . 1 79 79 TYR CA C 13 57.531 . . 1 . . . . . 78 Y CA . 51097 1 411 . 1 . 1 79 79 TYR CB C 13 41.329 . . 1 . . . . . 78 Y CB . 51097 1 412 . 1 . 1 79 79 TYR N N 15 124.341 . . 1 . . . . . 78 Y N . 51097 1 413 . 1 . 1 80 80 ALA H H 1 8.723 . . 1 . . . . . 79 A HN . 51097 1 414 . 1 . 1 80 80 ALA C C 13 174.948 . . 1 . . . . . 79 A C . 51097 1 415 . 1 . 1 80 80 ALA CA C 13 51.896 . . 1 . . . . . 79 A CA . 51097 1 416 . 1 . 1 80 80 ALA CB C 13 22.417 . . 1 . . . . . 79 A CB . 51097 1 417 . 1 . 1 80 80 ALA N N 15 121.570 . . 1 . . . . . 79 A N . 51097 1 418 . 1 . 1 81 81 CYS H H 1 9.072 . . 1 . . . . . 80 C HN . 51097 1 419 . 1 . 1 81 81 CYS C C 13 172.501 . . 1 . . . . . 80 C C . 51097 1 420 . 1 . 1 81 81 CYS N N 15 120.444 . . 1 . . . . . 80 C N . 51097 1 421 . 1 . 1 82 82 ARG H H 1 9.363 . . 1 . . . . . 81 R HN . 51097 1 422 . 1 . 1 82 82 ARG C C 13 175.340 . . 1 . . . . . 81 R C . 51097 1 423 . 1 . 1 82 82 ARG CA C 13 54.578 . . 1 . . . . . 81 R CA . 51097 1 424 . 1 . 1 82 82 ARG CB C 13 31.947 . . 1 . . . . . 81 R CB . 51097 1 425 . 1 . 1 82 82 ARG N N 15 129.033 . . 1 . . . . . 81 R N . 51097 1 426 . 1 . 1 83 83 VAL H H 1 9.015 . . 1 . . . . . 82 V HN . 51097 1 427 . 1 . 1 83 83 VAL HG11 H 1 0.587 . . 2 . . . . . 82 V QG1 . 51097 1 428 . 1 . 1 83 83 VAL HG12 H 1 0.587 . . 2 . . . . . 82 V QG1 . 51097 1 429 . 1 . 1 83 83 VAL HG13 H 1 0.587 . . 2 . . . . . 82 V QG1 . 51097 1 430 . 1 . 1 83 83 VAL HG21 H 1 0.796 . . 2 . . . . . 82 V QG2 . 51097 1 431 . 1 . 1 83 83 VAL HG22 H 1 0.796 . . 2 . . . . . 82 V QG2 . 51097 1 432 . 1 . 1 83 83 VAL HG23 H 1 0.796 . . 2 . . . . . 82 V QG2 . 51097 1 433 . 1 . 1 83 83 VAL C C 13 174.693 . . 1 . . . . . 82 V C . 51097 1 434 . 1 . 1 83 83 VAL CA C 13 60.885 . . 1 . . . . . 82 V CA . 51097 1 435 . 1 . 1 83 83 VAL CB C 13 34.002 . . 1 . . . . . 82 V CB . 51097 1 436 . 1 . 1 83 83 VAL CG1 C 13 21.644 . . 2 . . . . . 82 V CG1 . 51097 1 437 . 1 . 1 83 83 VAL CG2 C 13 23.261 . . 2 . . . . . 82 V CG2 . 51097 1 438 . 1 . 1 83 83 VAL N N 15 128.531 . . 1 . . . . . 82 V N . 51097 1 439 . 1 . 1 84 84 ASN H H 1 8.984 . . 1 . . . . . 83 N HN . 51097 1 440 . 1 . 1 84 84 ASN C C 13 174.165 . . 1 . . . . . 83 N C . 51097 1 441 . 1 . 1 84 84 ASN CA C 13 52.094 . . 1 . . . . . 83 N CA . 51097 1 442 . 1 . 1 84 84 ASN CB C 13 39.987 . . 1 . . . . . 83 N CB . 51097 1 443 . 1 . 1 84 84 ASN N N 15 123.965 . . 1 . . . . . 83 N N . 51097 1 444 . 1 . 1 85 85 HIS H H 1 7.697 . . 1 . . . . . 84 H HN . 51097 1 445 . 1 . 1 85 85 HIS C C 13 176.591 . . 1 . . . . . 84 H C . 51097 1 446 . 1 . 1 85 85 HIS CA C 13 57.717 . . 1 . . . . . 84 H CA . 51097 1 447 . 1 . 1 85 85 HIS CB C 13 34.489 . . 1 . . . . . 84 H CB . 51097 1 448 . 1 . 1 85 85 HIS N N 15 123.313 . . 1 . . . . . 84 H N . 51097 1 449 . 1 . 1 86 86 VAL H H 1 8.015 . . 1 . . . . . 85 V HN . 51097 1 450 . 1 . 1 86 86 VAL HG11 H 1 0.576 . . 2 . . . . . 85 V QG1 . 51097 1 451 . 1 . 1 86 86 VAL HG12 H 1 0.576 . . 2 . . . . . 85 V QG1 . 51097 1 452 . 1 . 1 86 86 VAL HG13 H 1 0.576 . . 2 . . . . . 85 V QG1 . 51097 1 453 . 1 . 1 86 86 VAL HG21 H 1 0.860 . . 2 . . . . . 85 V QG2 . 51097 1 454 . 1 . 1 86 86 VAL HG22 H 1 0.860 . . 2 . . . . . 85 V QG2 . 51097 1 455 . 1 . 1 86 86 VAL HG23 H 1 0.860 . . 2 . . . . . 85 V QG2 . 51097 1 456 . 1 . 1 86 86 VAL C C 13 176.730 . . 1 . . . . . 85 V C . 51097 1 457 . 1 . 1 86 86 VAL CB C 13 29.465 . . 1 . . . . . 85 V CB . 51097 1 458 . 1 . 1 86 86 VAL CG1 C 13 19.699 . . 2 . . . . . 85 V CG1 . 51097 1 459 . 1 . 1 86 86 VAL CG2 C 13 20.778 . . 2 . . . . . 85 V CG2 . 51097 1 460 . 1 . 1 86 86 VAL N N 15 125.739 . . 1 . . . . . 85 V N . 51097 1 461 . 1 . 1 87 87 THR H H 1 7.456 . . 1 . . . . . 86 T HN . 51097 1 462 . 1 . 1 87 87 THR C C 13 175.917 . . 1 . . . . . 86 T C . 51097 1 463 . 1 . 1 87 87 THR CB C 13 68.417 . . 1 . . . . . 86 T CB . 51097 1 464 . 1 . 1 87 87 THR N N 15 111.290 . . 1 . . . . . 86 T N . 51097 1 465 . 1 . 1 88 88 LEU H H 1 8.013 . . 1 . . . . . 87 L HN . 51097 1 466 . 1 . 1 88 88 LEU HD11 H 1 0.949 . . 2 . . . . . 87 L QD1 . 51097 1 467 . 1 . 1 88 88 LEU HD12 H 1 0.949 . . 2 . . . . . 87 L QD1 . 51097 1 468 . 1 . 1 88 88 LEU HD13 H 1 0.949 . . 2 . . . . . 87 L QD1 . 51097 1 469 . 1 . 1 88 88 LEU HD21 H 1 0.960 . . 2 . . . . . 87 L QD2 . 51097 1 470 . 1 . 1 88 88 LEU HD22 H 1 0.960 . . 2 . . . . . 87 L QD2 . 51097 1 471 . 1 . 1 88 88 LEU HD23 H 1 0.960 . . 2 . . . . . 87 L QD2 . 51097 1 472 . 1 . 1 88 88 LEU CA C 13 54.204 . . 1 . . . . . 87 L CA . 51097 1 473 . 1 . 1 88 88 LEU CB C 13 40.851 . . 1 . . . . . 87 L CB . 51097 1 474 . 1 . 1 88 88 LEU CD1 C 13 26.678 . . 2 . . . . . 87 L CD1 . 51097 1 475 . 1 . 1 88 88 LEU CD2 C 13 23.281 . . 2 . . . . . 87 L CD2 . 51097 1 476 . 1 . 1 88 88 LEU N N 15 123.967 . . 1 . . . . . 87 L N . 51097 1 477 . 1 . 1 89 89 SER C C 13 175.476 . . 1 . . . . . 88 S C . 51097 1 478 . 1 . 1 89 89 SER CB C 13 61.424 . . 1 . . . . . 88 S CB . 51097 1 479 . 1 . 1 90 90 GLN H H 1 7.460 . . 1 . . . . . 89 Q HN . 51097 1 480 . 1 . 1 90 90 GLN CA C 13 53.988 . . 1 . . . . . 89 Q CA . 51097 1 481 . 1 . 1 90 90 GLN CB C 13 28.169 . . 1 . . . . . 89 Q CB . 51097 1 482 . 1 . 1 90 90 GLN N N 15 117.787 . . 1 . . . . . 89 Q N . 51097 1 483 . 1 . 1 91 91 PRO C C 13 177.195 . . 1 . . . . . 90 P C . 51097 1 484 . 1 . 1 92 92 LYS H H 1 8.728 . . 1 . . . . . 91 K HN . 51097 1 485 . 1 . 1 92 92 LYS C C 13 175.957 . . 1 . . . . . 91 K C . 51097 1 486 . 1 . 1 92 92 LYS CA C 13 55.765 . . 1 . . . . . 91 K CA . 51097 1 487 . 1 . 1 92 92 LYS CB C 13 33.408 . . 1 . . . . . 91 K CB . 51097 1 488 . 1 . 1 92 92 LYS N N 15 126.113 . . 1 . . . . . 91 K N . 51097 1 489 . 1 . 1 93 93 ILE H H 1 8.507 . . 1 . . . . . 92 I HN . 51097 1 490 . 1 . 1 93 93 ILE HD11 H 1 0.722 . . 1 . . . . . 92 I QD1 . 51097 1 491 . 1 . 1 93 93 ILE HD12 H 1 0.722 . . 1 . . . . . 92 I QD1 . 51097 1 492 . 1 . 1 93 93 ILE HD13 H 1 0.722 . . 1 . . . . . 92 I QD1 . 51097 1 493 . 1 . 1 93 93 ILE C C 13 177.149 . . 1 . . . . . 92 I C . 51097 1 494 . 1 . 1 93 93 ILE CA C 13 60.943 . . 1 . . . . . 92 I CA . 51097 1 495 . 1 . 1 93 93 ILE CB C 13 37.008 . . 1 . . . . . 92 I CB . 51097 1 496 . 1 . 1 93 93 ILE CD1 C 13 12.886 . . 1 . . . . . 92 I CD1 . 51097 1 497 . 1 . 1 93 93 ILE N N 15 126.026 . . 1 . . . . . 92 I N . 51097 1 498 . 1 . 1 94 94 VAL H H 1 9.034 . . 1 . . . . . 93 V HN . 51097 1 499 . 1 . 1 94 94 VAL HG11 H 1 1.030 . . 2 . . . . . 93 V QG1 . 51097 1 500 . 1 . 1 94 94 VAL HG12 H 1 1.030 . . 2 . . . . . 93 V QG1 . 51097 1 501 . 1 . 1 94 94 VAL HG13 H 1 1.030 . . 2 . . . . . 93 V QG1 . 51097 1 502 . 1 . 1 94 94 VAL HG21 H 1 0.911 . . 2 . . . . . 93 V QG2 . 51097 1 503 . 1 . 1 94 94 VAL HG22 H 1 0.911 . . 2 . . . . . 93 V QG2 . 51097 1 504 . 1 . 1 94 94 VAL HG23 H 1 0.911 . . 2 . . . . . 93 V QG2 . 51097 1 505 . 1 . 1 94 94 VAL C C 13 176.526 . . 1 . . . . . 93 V C . 51097 1 506 . 1 . 1 94 94 VAL CA C 13 61.937 . . 1 . . . . . 93 V CA . 51097 1 507 . 1 . 1 94 94 VAL CB C 13 32.229 . . 1 . . . . . 93 V CB . 51097 1 508 . 1 . 1 94 94 VAL CG1 C 13 21.565 . . 2 . . . . . 93 V CG1 . 51097 1 509 . 1 . 1 94 94 VAL CG2 C 13 21.905 . . 2 . . . . . 93 V CG2 . 51097 1 510 . 1 . 1 94 94 VAL N N 15 130.455 . . 1 . . . . . 93 V N . 51097 1 511 . 1 . 1 95 95 LYS H H 1 8.786 . . 1 . . . . . 94 K HN . 51097 1 512 . 1 . 1 95 95 LYS C C 13 177.623 . . 1 . . . . . 94 K C . 51097 1 513 . 1 . 1 95 95 LYS CA C 13 57.269 . . 1 . . . . . 94 K CA . 51097 1 514 . 1 . 1 95 95 LYS CB C 13 31.774 . . 1 . . . . . 94 K CB . 51097 1 515 . 1 . 1 95 95 LYS N N 15 128.310 . . 1 . . . . . 94 K N . 51097 1 516 . 1 . 1 96 96 TRP H H 1 8.674 . . 1 . . . . . 95 W HN . 51097 1 517 . 1 . 1 96 96 TRP C C 13 175.734 . . 1 . . . . . 95 W C . 51097 1 518 . 1 . 1 96 96 TRP CA C 13 57.449 . . 1 . . . . . 95 W CA . 51097 1 519 . 1 . 1 96 96 TRP CB C 13 26.632 . . 1 . . . . . 95 W CB . 51097 1 520 . 1 . 1 96 96 TRP N N 15 122.942 . . 1 . . . . . 95 W N . 51097 1 521 . 1 . 1 97 97 ASP H H 1 8.480 . . 1 . . . . . 96 D HN . 51097 1 522 . 1 . 1 97 97 ASP C C 13 176.447 . . 1 . . . . . 96 D C . 51097 1 523 . 1 . 1 97 97 ASP CA C 13 53.729 . . 1 . . . . . 96 D CA . 51097 1 524 . 1 . 1 97 97 ASP CB C 13 40.141 . . 1 . . . . . 96 D CB . 51097 1 525 . 1 . 1 97 97 ASP N N 15 132.236 . . 1 . . . . . 96 D N . 51097 1 526 . 1 . 1 98 98 ARG H H 1 7.489 . . 1 . . . . . 97 R HN . 51097 1 527 . 1 . 1 98 98 ARG C C 13 177.048 . . 1 . . . . . 97 R C . 51097 1 528 . 1 . 1 98 98 ARG CA C 13 57.329 . . 1 . . . . . 97 R CA . 51097 1 529 . 1 . 1 98 98 ARG CB C 13 28.088 . . 1 . . . . . 97 R CB . 51097 1 530 . 1 . 1 98 98 ARG N N 15 121.870 . . 1 . . . . . 97 R N . 51097 1 531 . 1 . 1 99 99 ASP H H 1 8.171 . . 1 . . . . . 98 D HN . 51097 1 532 . 1 . 1 99 99 ASP C C 13 176.591 . . 1 . . . . . 98 D C . 51097 1 533 . 1 . 1 99 99 ASP CA C 13 55.453 . . 1 . . . . . 98 D CA . 51097 1 534 . 1 . 1 99 99 ASP CB C 13 39.663 . . 1 . . . . . 98 D CB . 51097 1 535 . 1 . 1 99 99 ASP N N 15 120.762 . . 1 . . . . . 98 D N . 51097 1 536 . 1 . 1 100 100 MET H H 1 7.519 . . 1 . . . . . 99 M HN . 51097 1 537 . 1 . 1 100 100 MET CA C 13 57.991 . . 1 . . . . . 99 M CA . 51097 1 538 . 1 . 1 100 100 MET CB C 13 32.279 . . 1 . . . . . 99 M CB . 51097 1 539 . 1 . 1 100 100 MET N N 15 125.923 . . 1 . . . . . 99 M N . 51097 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDCs_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDCs_1 _RDC_list.Entry_ID 51097 _RDC_list.ID 1 _RDC_list.Name 'Amide Residual Dipolar Coupling Free Human beta-2 microglobulin' _RDC_list.Sample_condition_list_ID 2 _RDC_list.Sample_condition_list_label $sample_conditions_2 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 6 '2D 1H-15N TROSY' . . . 51097 1 7 '2D 1H-15N TROSY' . . . 51097 1 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 1 $software_1 . . 51097 1 2 $software_2 . . 51097 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DHN . 1 1 3 3 GLN N N 15 . . 1 1 3 3 GLN H H 1 . 6.829 . . 0.279 . . . . 2 GLN N . 2 GLN H 51097 1 2 DHN . 1 1 4 4 ARG N N 15 . . 1 1 4 4 ARG H H 1 . -3.152 . . 1.116 . . . . 3 ARG N . 3 ARG H 51097 1 3 DHN . 1 1 5 5 THR N N 15 . . 1 1 5 5 THR H H 1 . 15.425 . . 0.511 . . . . 4 THR N . 4 THR H 51097 1 4 DHN . 1 1 8 8 ILE N N 15 . . 1 1 8 8 ILE H H 1 . -5.995 . . 0.476 . . . . 7 ILE N . 7 ILE H 51097 1 5 DHN . 1 1 9 9 GLN N N 15 . . 1 1 9 9 GLN H H 1 . -19.136 . . 0.900 . . . . 8 GLN N . 8 GLN H 51097 1 6 DHN . 1 1 10 10 VAL N N 15 . . 1 1 10 10 VAL H H 1 . -12.924 . . 0.591 . . . . 9 VAL N . 9 VAL H 51097 1 7 DHN . 1 1 12 12 SER N N 15 . . 1 1 12 12 SER H H 1 . -14.832 . . 1.123 . . . . 11 SER N . 11 SER H 51097 1 8 DHN . 1 1 13 13 ARG N N 15 . . 1 1 13 13 ARG H H 1 . 4.369 . . 0.762 . . . . 12 ARG N . 12 ARG H 51097 1 9 DHN . 1 1 14 14 HIS N N 15 . . 1 1 14 14 HIS H H 1 . 6.873 . . 0.877 . . . . 13 HIS N . 13 HIS H 51097 1 10 DHN . 1 1 17 17 GLU N N 15 . . 1 1 17 17 GLU H H 1 . -18.338 . . 1.045 . . . . 16 GLU N . 16 GLU H 51097 1 11 DHN . 1 1 18 18 ASN N N 15 . . 1 1 18 18 ASN H H 1 . -15.099 . . 0.625 . . . . 17 ASN N . 17 ASN H 51097 1 12 DHN . 1 1 19 19 GLY N N 15 . . 1 1 19 19 GLY H H 1 . 10.660 . . 0.725 . . . . 18 GLY N . 18 GLY H 51097 1 13 DHN . 1 1 20 20 LYS N N 15 . . 1 1 20 20 LYS H H 1 . 9.867 . . 0.446 . . . . 19 LYS N . 19 LYS H 51097 1 14 DHN . 1 1 21 21 SER N N 15 . . 1 1 21 21 SER H H 1 . 18.229 . . 0.359 . . . . 20 SER N . 20 SER H 51097 1 15 DHN . 1 1 23 23 PHE N N 15 . . 1 1 23 23 PHE H H 1 . -3.110 . . 0.629 . . . . 22 PHE N . 22 PHE H 51097 1 16 DHN . 1 1 25 25 ASN N N 15 . . 1 1 25 25 ASN H H 1 . -19.731 . . 0.950 . . . . 24 ASN N . 24 ASN H 51097 1 17 DHN . 1 1 27 27 TYR N N 15 . . 1 1 27 27 TYR H H 1 . -22.763 . . 1.163 . . . . 26 TYR N . 26 TYR H 51097 1 18 DHN . 1 1 28 28 VAL N N 15 . . 1 1 28 28 VAL H H 1 . -8.288 . . 1.364 . . . . 27 VAL N . 27 VAL H 51097 1 19 DHN . 1 1 29 29 SER N N 15 . . 1 1 29 29 SER H H 1 . -16.458 . . 0.951 . . . . 28 SER N . 28 SER H 51097 1 20 DHN . 1 1 30 30 GLY N N 15 . . 1 1 30 30 GLY H H 1 . -3.391 . . 0.882 . . . . 29 GLY N . 29 GLY H 51097 1 21 DHN . 1 1 31 31 PHE N N 15 . . 1 1 31 31 PHE H H 1 . 17.525 . . 1.277 . . . . 30 PHE N . 30 PHE H 51097 1 22 DHN . 1 1 34 34 SER N N 15 . . 1 1 34 34 SER H H 1 . -26.965 . . 4.549 . . . . 33 SER N . 33 SER H 51097 1 23 DHN . 1 1 35 35 ASP N N 15 . . 1 1 35 35 ASP H H 1 . 8.617 . . 0.484 . . . . 34 ASP N . 34 ASP H 51097 1 24 DHN . 1 1 36 36 ILE N N 15 . . 1 1 36 36 ILE H H 1 . 3.827 . . 0.389 . . . . 35 ILE N . 35 ILE H 51097 1 25 DHN . 1 1 37 37 GLU N N 15 . . 1 1 37 37 GLU H H 1 . 3.361 . . 1.028 . . . . 36 GLU N . 36 GLU H 51097 1 26 DHN . 1 1 38 38 VAL N N 15 . . 1 1 38 38 VAL H H 1 . -9.715 . . 0.410 . . . . 37 VAL N . 37 VAL H 51097 1 27 DHN . 1 1 39 39 ASP N N 15 . . 1 1 39 39 ASP H H 1 . -12.812 . . 0.921 . . . . 38 ASP N . 38 ASP H 51097 1 28 DHN . 1 1 40 40 LEU N N 15 . . 1 1 40 40 LEU H H 1 . -3.969 . . 0.511 . . . . 39 LEU N . 39 LEU H 51097 1 29 DHN . 1 1 41 41 LEU N N 15 . . 1 1 41 41 LEU H H 1 . 2.254 . . 1.263 . . . . 40 LEU N . 40 LEU H 51097 1 30 DHN . 1 1 42 42 LYS N N 15 . . 1 1 42 42 LYS H H 1 . -3.216 . . 0.516 . . . . 41 LYS N . 41 LYS H 51097 1 31 DHN . 1 1 43 43 ASN N N 15 . . 1 1 43 43 ASN H H 1 . 3.996 . . 0.650 . . . . 42 ASN N . 42 ASN H 51097 1 32 DHN . 1 1 45 45 GLU N N 15 . . 1 1 45 45 GLU H H 1 . 2.906 . . 0.530 . . . . 44 GLU N . 44 GLU H 51097 1 33 DHN . 1 1 46 46 ARG N N 15 . . 1 1 46 46 ARG H H 1 . 9.782 . . 0.409 . . . . 45 ARG N . 45 ARG H 51097 1 34 DHN . 1 1 47 47 ILE N N 15 . . 1 1 47 47 ILE H H 1 . 10.451 . . 0.524 . . . . 46 ILE N . 46 ILE H 51097 1 35 DHN . 1 1 48 48 GLU N N 15 . . 1 1 48 48 GLU H H 1 . -2.500 . . 0.310 . . . . 47 GLU N . 47 GLU H 51097 1 36 DHN . 1 1 49 49 LYS N N 15 . . 1 1 49 49 LYS H H 1 . -14.480 . . 0.406 . . . . 48 LYS N . 48 LYS H 51097 1 37 DHN . 1 1 50 50 VAL N N 15 . . 1 1 50 50 VAL H H 1 . -4.607 . . 0.248 . . . . 49 VAL N . 49 VAL H 51097 1 38 DHN . 1 1 51 51 GLU N N 15 . . 1 1 51 51 GLU H H 1 . -19.569 . . 0.917 . . . . 50 GLU N . 50 GLU H 51097 1 39 DHN . 1 1 52 52 HIS N N 15 . . 1 1 52 52 HIS H H 1 . -14.725 . . 0.521 . . . . 51 HIS N . 51 HIS H 51097 1 40 DHN . 1 1 53 53 SER N N 15 . . 1 1 53 53 SER H H 1 . -11.707 . . 1.001 . . . . 52 SER N . 52 SER H 51097 1 41 DHN . 1 1 54 54 ASP N N 15 . . 1 1 54 54 ASP H H 1 . 13.009 . . 0.814 . . . . 53 ASP N . 53 ASP H 51097 1 42 DHN . 1 1 55 55 LEU N N 15 . . 1 1 55 55 LEU H H 1 . 1.149 . . 0.879 . . . . 54 LEU N . 54 LEU H 51097 1 43 DHN . 1 1 56 56 SER N N 15 . . 1 1 56 56 SER H H 1 . -18.274 . . 1.291 . . . . 55 SER N . 55 SER H 51097 1 44 DHN . 1 1 57 57 PHE N N 15 . . 1 1 57 57 PHE H H 1 . 3.870 . . 1.357 . . . . 56 PHE N . 56 PHE H 51097 1 45 DHN . 1 1 58 58 SER N N 15 . . 1 1 58 58 SER H H 1 . 9.009 . . 0.770 . . . . 57 SER N . 57 SER H 51097 1 46 DHN . 1 1 60 60 ASP N N 15 . . 1 1 60 60 ASP H H 1 . -6.067 . . 1.087 . . . . 59 ASP N . 59 ASP H 51097 1 47 DHN . 1 1 61 61 TRP N N 15 . . 1 1 61 61 TRP H H 1 . 15.724 . . 0.908 . . . . 60 TRP N . 60 TRP H 51097 1 48 DHN . 1 1 62 62 SER N N 15 . . 1 1 62 62 SER H H 1 . 1.076 . . 1.762 . . . . 61 SER N . 61 SER H 51097 1 49 DHN . 1 1 63 63 PHE N N 15 . . 1 1 63 63 PHE H H 1 . 12.771 . . 1.151 . . . . 62 PHE N . 62 PHE H 51097 1 50 DHN . 1 1 64 64 TYR N N 15 . . 1 1 64 64 TYR H H 1 . -17.411 . . 0.794 . . . . 63 TYR N . 63 TYR H 51097 1 51 DHN . 1 1 65 65 LEU N N 15 . . 1 1 65 65 LEU H H 1 . -15.721 . . 1.149 . . . . 64 LEU N . 64 LEU H 51097 1 52 DHN . 1 1 66 66 LEU N N 15 . . 1 1 66 66 LEU H H 1 . -15.306 . . 1.710 . . . . 65 LEU N . 65 LEU H 51097 1 53 DHN . 1 1 67 67 TYR N N 15 . . 1 1 67 67 TYR H H 1 . -11.795 . . 1.228 . . . . 66 TYR N . 66 TYR H 51097 1 54 DHN . 1 1 68 68 TYR N N 15 . . 1 1 68 68 TYR H H 1 . -19.881 . . 1.016 . . . . 67 TYR N . 67 TYR H 51097 1 55 DHN . 1 1 69 69 THR N N 15 . . 1 1 69 69 THR H H 1 . -12.398 . . 1.087 . . . . 68 THR N . 68 THR H 51097 1 56 DHN . 1 1 70 70 GLU N N 15 . . 1 1 70 70 GLU H H 1 . -11.166 . . 0.380 . . . . 69 GLU N . 69 GLU H 51097 1 57 DHN . 1 1 71 71 PHE N N 15 . . 1 1 71 71 PHE H H 1 . 10.191 . . 0.524 . . . . 70 PHE N . 70 PHE H 51097 1 58 DHN . 1 1 72 72 THR N N 15 . . 1 1 72 72 THR H H 1 . 8.820 . . 0.367 . . . . 71 THR N . 71 THR H 51097 1 59 DHN . 1 1 74 74 THR N N 15 . . 1 1 74 74 THR H H 1 . 15.010 . . 0.427 . . . . 73 THR N . 73 THR H 51097 1 60 DHN . 1 1 75 75 GLU N N 15 . . 1 1 75 75 GLU H H 1 . 15.661 . . 0.981 . . . . 74 GLU N . 74 GLU H 51097 1 61 DHN . 1 1 76 76 LYS N N 15 . . 1 1 76 76 LYS H H 1 . 11.854 . . 0.717 . . . . 75 LYS N . 75 LYS H 51097 1 62 DHN . 1 1 77 77 ASP N N 15 . . 1 1 77 77 ASP H H 1 . 14.170 . . 0.707 . . . . 76 ASP N . 76 ASP H 51097 1 63 DHN . 1 1 78 78 GLU N N 15 . . 1 1 78 78 GLU H H 1 . 1.588 . . 0.431 . . . . 77 GLU N . 77 GLU H 51097 1 64 DHN . 1 1 79 79 TYR N N 15 . . 1 1 79 79 TYR H H 1 . -5.809 . . 0.591 . . . . 78 TYR N . 78 TYR H 51097 1 65 DHN . 1 1 80 80 ALA N N 15 . . 1 1 80 80 ALA H H 1 . -1.872 . . 1.167 . . . . 79 ALA N . 79 ALA H 51097 1 66 DHN . 1 1 82 82 ARG N N 15 . . 1 1 82 82 ARG H H 1 . 4.840 . . 1.095 . . . . 81 ARG N . 81 ARG H 51097 1 67 DHN . 1 1 83 83 VAL N N 15 . . 1 1 83 83 VAL H H 1 . -9.877 . . 0.964 . . . . 82 VAL N . 82 VAL H 51097 1 68 DHN . 1 1 84 84 ASN N N 15 . . 1 1 84 84 ASN H H 1 . 2.671 . . 0.931 . . . . 83 ASN N . 83 ASN H 51097 1 69 DHN . 1 1 86 86 VAL N N 15 . . 1 1 86 86 VAL H H 1 . -8.621 . . 0.692 . . . . 85 VAL N . 85 VAL H 51097 1 70 DHN . 1 1 88 88 LEU N N 15 . . 1 1 88 88 LEU H H 1 . -7.051 . . 0.647 . . . . 87 LEU N . 87 LEU H 51097 1 71 DHN . 1 1 90 90 GLN N N 15 . . 1 1 90 90 GLN H H 1 . 6.588 . . 0.342 . . . . 89 GLN N . 89 GLN H 51097 1 72 DHN . 1 1 92 92 LYS N N 15 . . 1 1 92 92 LYS H H 1 . -16.541 . . 1.471 . . . . 91 LYS N . 91 LYS H 51097 1 73 DHN . 1 1 93 93 ILE N N 15 . . 1 1 93 93 ILE H H 1 . 2.858 . . 0.471 . . . . 92 ILE N . 92 ILE H 51097 1 74 DHN . 1 1 94 94 VAL N N 15 . . 1 1 94 94 VAL H H 1 . -12.552 . . 1.087 . . . . 93 VAL N . 93 VAL H 51097 1 75 DHN . 1 1 95 95 LYS N N 15 . . 1 1 95 95 LYS H H 1 . 5.283 . . 0.445 . . . . 94 LYS N . 94 LYS H 51097 1 76 DHN . 1 1 96 96 TRP N N 15 . . 1 1 96 96 TRP H H 1 . 7.045 . . 0.723 . . . . 95 TRP N . 95 TRP H 51097 1 77 DHN . 1 1 97 97 ASP N N 15 . . 1 1 97 97 ASP H H 1 . -10.764 . . 0.459 . . . . 96 ASP N . 96 ASP H 51097 1 stop_ save_