data_17252 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17252 _Entry.Title ; Solution NMR Structure of BCMA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-10-12 _Entry.Accession_date 2010-10-12 _Entry.Last_release_date 2013-06-04 _Entry.Original_release_date 2013-06-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Solution NMR structure of the extracellular CRD domain of human BCMA (synthetic source)' _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.Entry_ID 1 M. Pellegrini M. . . 17252 2 L. Willen . . . 17252 3 M. Perroud . . . 17252 4 D. Krushinskie . . . 17252 5 K. Strauch . . . 17252 6 H. Cuervo . . . 17252 7 Y. Sun . . . 17252 8 E. Day . S. . 17252 9 P. Schneider . . . 17252 10 T. Zheng . S. . 17252 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17252 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID APRIL . 17252 BAFF . 17252 BCMA . 17252 CRD . 17252 'NMR structure' . 17252 'TNF Receptor' . 17252 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17252 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 182 17252 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 . . 2013-06-04 2010-10-12 original author . 17252 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17247 'xenopus Fn14' 17252 PDB 2kmz 'human Fn14 solution NMR structure' 17252 PDB 2kn0 'xenopus Fn14 solution NMR structure' 17252 PDB 2KN1 'BMRB Entry Tracking System' 17252 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17252 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23438059 _Citation.Full_citation . _Citation.Title 'Structure of the extracellular domains of human and Xenopus Fn14: implications in the evolution of TWEAK and Fn14 interactions.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 280 _Citation.Journal_issue 8 _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 1818 _Citation.Page_last 1829 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Maria Pellegrini . . . 17252 1 2 Laure Willen . . . 17252 1 3 Mai Perroud . . . 17252 1 4 Dennis Krushinskie . . . 17252 1 5 Kathy Strauch . . . 17252 1 6 Hernan Cuervo . . . 17252 1 7 Eric Day . S. . 17252 1 8 Pascal Schneider . . . 17252 1 9 Timothy Zheng . S. . 17252 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17252 _Assembly.ID 1 _Assembly.Name BCMA _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 BCMA 1 $BCMA A . yes native no no . . . 17252 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_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_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 7 7 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . 17252 1 2 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 17252 1 3 disulfide single . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . 17252 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BCMA _Entity.Sf_category entity _Entity.Sf_framecode BCMA _Entity.Entry_ID 17252 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BCMA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LQMAGQCSQNEYFDSLLHAC IPCQLRCSSNTPPLTCQRYC NASVTNSVKX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'numbering 1-49 corresponds to BCMA sequence 2-50' _Entity.Polymer_author_seq_details 'an additional Cys (acetamidomethyl protected) was added to the C-terminus of the sythetic construct' _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 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment BCMA(2-50) _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5532.333 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1OQD . "Crystal Structure Of Stall-1 And Bcma" . . . . . 78.00 39 100.00 100.00 1.00e-18 . . . . 17252 1 2 no PDB 1XU2 . "The Crystal Structure Of April Bound To Bcma" . . . . . 92.00 47 100.00 100.00 4.45e-24 . . . . 17252 1 3 no PDB 2KN1 . "Solution Nmr Structure Of Bcma" . . . . . 98.00 51 100.00 100.00 2.12e-26 . . . . 17252 1 4 no PDB 4ZFO . "J22.9-xi: Chimeric Mouse/human Antibody Against Human Bcma (cd269)" . . . . . 98.00 54 100.00 100.00 1.37e-26 . . . . 17252 1 5 no DBJ BAB60895 . "BCMA [Homo sapiens]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1 6 no DBJ BAI47121 . "tumor necrosis factor receptor superfamily, member 17 [synthetic construct]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1 7 no EMBL CAA78679 . "codes for a 184 aminoacid peptide (BCM) [Homo sapiens]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1 8 no EMBL CAA78680 . "interleukin 2/BCM fusion protein [Homo sapiens]" . . . . . 98.00 288 97.96 100.00 1.74e-25 . . . . 17252 1 9 no EMBL CAA82690 . "BCMA peptide [Homo sapiens]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1 10 no EMBL CAA82691 . "BCMA peptide [Homo sapiens]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1 11 no GB AAB67251 . "B-cell maturation protein [Homo sapiens]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1 12 no GB AAH58291 . "Tumor necrosis factor receptor superfamily, member 17 [Homo sapiens]" . . . . . 98.00 184 100.00 100.00 2.34e-26 . . . . 17252 1 13 no GB AAR84240 . "tumor necrosis factor receptor superfamily, member 17 [Homo sapiens]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1 14 no GB AAV92616 . "tumor necrosis factor receptor superfamily member 17 [Homo sapiens]" . . . . . 84.00 135 100.00 100.00 8.96e-22 . . . . 17252 1 15 no GB AAX36273 . "tumor necrosis factor receptor superfamily member 17 [synthetic construct]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1 16 no REF NP_001183 . "tumor necrosis factor receptor superfamily member 17 [Homo sapiens]" . . . . . 98.00 184 100.00 100.00 2.50e-26 . . . . 17252 1 17 no REF XP_002826185 . "PREDICTED: tumor necrosis factor receptor superfamily member 17 [Pongo abelii]" . . . . . 98.00 195 97.96 97.96 4.42e-25 . . . . 17252 1 18 no REF XP_003269345 . "PREDICTED: tumor necrosis factor receptor superfamily member 17 [Nomascus leucogenys]" . . . . . 98.00 183 100.00 100.00 2.96e-26 . . . . 17252 1 19 no REF XP_003832741 . "PREDICTED: tumor necrosis factor receptor superfamily member 17 [Pan paniscus]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1 20 no REF XP_004057277 . "PREDICTED: tumor necrosis factor receptor superfamily member 17 [Gorilla gorilla gorilla]" . . . . . 98.00 184 100.00 100.00 2.22e-26 . . . . 17252 1 21 no SP Q02223 . "RecName: Full=Tumor necrosis factor receptor superfamily member 17; AltName: Full=B-cell maturation protein; AltName: CD_antige" . . . . . 98.00 184 100.00 100.00 2.50e-26 . . . . 17252 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LEU . 17252 1 2 . GLN . 17252 1 3 . MET . 17252 1 4 . ALA . 17252 1 5 . GLY . 17252 1 6 . GLN . 17252 1 7 . CYS . 17252 1 8 . SER . 17252 1 9 . GLN . 17252 1 10 . ASN . 17252 1 11 . GLU . 17252 1 12 . TYR . 17252 1 13 . PHE . 17252 1 14 . ASP . 17252 1 15 . SER . 17252 1 16 . LEU . 17252 1 17 . LEU . 17252 1 18 . HIS . 17252 1 19 . ALA . 17252 1 20 . CYS . 17252 1 21 . ILE . 17252 1 22 . PRO . 17252 1 23 . CYS . 17252 1 24 . GLN . 17252 1 25 . LEU . 17252 1 26 . ARG . 17252 1 27 . CYS . 17252 1 28 . SER . 17252 1 29 . SER . 17252 1 30 . ASN . 17252 1 31 . THR . 17252 1 32 . PRO . 17252 1 33 . PRO . 17252 1 34 . LEU . 17252 1 35 . THR . 17252 1 36 . CYS . 17252 1 37 . GLN . 17252 1 38 . ARG . 17252 1 39 . TYR . 17252 1 40 . CYS . 17252 1 41 . ASN . 17252 1 42 . ALA . 17252 1 43 . SER . 17252 1 44 . VAL . 17252 1 45 . THR . 17252 1 46 . ASN . 17252 1 47 . SER . 17252 1 48 . VAL . 17252 1 49 . LYS . 17252 1 50 . CY1 . 17252 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 . LEU 1 1 17252 1 . GLN 2 2 17252 1 . MET 3 3 17252 1 . ALA 4 4 17252 1 . GLY 5 5 17252 1 . GLN 6 6 17252 1 . CYS 7 7 17252 1 . SER 8 8 17252 1 . GLN 9 9 17252 1 . ASN 10 10 17252 1 . GLU 11 11 17252 1 . TYR 12 12 17252 1 . PHE 13 13 17252 1 . ASP 14 14 17252 1 . SER 15 15 17252 1 . LEU 16 16 17252 1 . LEU 17 17 17252 1 . HIS 18 18 17252 1 . ALA 19 19 17252 1 . CYS 20 20 17252 1 . ILE 21 21 17252 1 . PRO 22 22 17252 1 . CYS 23 23 17252 1 . GLN 24 24 17252 1 . LEU 25 25 17252 1 . ARG 26 26 17252 1 . CYS 27 27 17252 1 . SER 28 28 17252 1 . SER 29 29 17252 1 . ASN 30 30 17252 1 . THR 31 31 17252 1 . PRO 32 32 17252 1 . PRO 33 33 17252 1 . LEU 34 34 17252 1 . THR 35 35 17252 1 . CYS 36 36 17252 1 . GLN 37 37 17252 1 . ARG 38 38 17252 1 . TYR 39 39 17252 1 . CYS 40 40 17252 1 . ASN 41 41 17252 1 . ALA 42 42 17252 1 . SER 43 43 17252 1 . VAL 44 44 17252 1 . THR 45 45 17252 1 . ASN 46 46 17252 1 . SER 47 47 17252 1 . VAL 48 48 17252 1 . LYS 49 49 17252 1 . CY1 50 50 17252 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17252 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $BCMA . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . 'TNFRSF17 (BCM) (BCMA)' . . . . 17252 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 17252 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $BCMA . 'chemical synthesis' N/A . . . . . . . . . . . . . . . . . . N/A . . N/A . . . 'solid phase peptide synthesis' . . 17252 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CY1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CY1 _Chem_comp.Entry_ID 17252 _Chem_comp.ID CY1 _Chem_comp.Provenance PDB _Chem_comp.Name ACETAMIDOMETHYLCYSTEINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code CY1 _Chem_comp.PDB_code CY1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-10-12 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code CY1 _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12N2O3S/c1-4(9)8-3-12-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID CYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 N2 O3 S' _Chem_comp.Formula_weight 192.236 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1D5M _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NCSCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17252 CY1 CC(=O)NCSC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17252 CY1 CC(=O)NCSC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 17252 CY1 CC(=O)NCSC[CH](N)C(O)=O SMILES CACTVS 3.341 17252 CY1 InChI=1S/C6H12N2O3S/c1-4(9)8-3-12-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 InChI InChI 1.03 17252 CY1 O=C(NCSCC(C(=O)O)N)C SMILES ACDLabs 10.04 17252 CY1 QFQYGJMNIDGZSG-YFKPBYRVSA-N InChIKey InChI 1.03 17252 CY1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-3-(acetamidomethylsulfanyl)-2-amino-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17252 CY1 S-[(acetylamino)methyl]-L-cysteine 'SYSTEMATIC NAME' ACDLabs 10.04 17252 CY1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 21.951 . 26.116 . 28.902 . 1.539 -0.873 -2.034 1 . 17252 CY1 CA CA CA CA . C . . R 0 . . . 1 no no . . . . 22.766 . 25.062 . 28.334 . 0.120 -0.577 -2.272 2 . 17252 CY1 CB CB CB CB . C . . N 0 . . . 1 no no . . . . 23.081 . 24.047 . 29.421 . -0.424 0.266 -1.118 3 . 17252 CY1 SG SG SG SG . S . . N 0 . . . 1 no no . . . . 21.496 . 23.070 . 29.750 . -0.249 -0.650 0.437 4 . 17252 CY1 CD CD CD CD . C . . N 0 . . . 1 no no . . . . 21.734 . 22.392 . 31.375 . -0.954 0.554 1.594 5 . 17252 CY1 NE NE NE NE . N . . N 0 . . . 1 no no . . . . 21.558 . 20.943 . 31.511 . -0.914 0.008 2.953 6 . 17252 CY1 CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 21.944 . 20.022 . 30.630 . 0.161 0.225 3.735 7 . 17252 CY1 OAC OAC OAC OAC . O . . N 0 . . . 1 no no . . . . 22.505 . 20.284 . 29.565 . 1.096 0.872 3.314 8 . 17252 CY1 CM CM CM CM . C . . N 0 . . . 1 no no . . . . 21.637 . 18.570 . 31.015 . 0.202 -0.336 5.133 9 . 17252 CY1 C C C C . C . . N 0 . . . 1 no no . . . . 22.011 . 24.333 . 27.235 . -0.025 0.184 -3.564 10 . 17252 CY1 O O O O . O . . N 0 . . . 1 no no . . . . 20.784 . 24.148 . 27.330 . 0.864 0.909 -3.941 11 . 17252 CY1 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 22.720 . 23.968 . 26.165 . -1.143 0.057 -4.295 12 . 17252 CY1 H H H H . H . . N 0 . . . 1 no no . . . . 21.739 . 26.797 . 28.172 . 1.600 -1.287 -1.117 13 . 17252 CY1 H2 H2 H2 HN1 . H . . N 0 . . . 1 no yes . . . . 22.382 . 26.543 . 29.721 . 2.016 0.015 -1.983 14 . 17252 CY1 HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.693 . 25.518 . 27.916 . -0.439 -1.510 -2.335 15 . 17252 CY1 HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 23.951 . 23.396 . 29.171 . -1.477 0.485 -1.294 16 . 17252 CY1 HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 23.507 . 24.510 . 30.341 . 0.135 1.199 -1.054 17 . 17252 CY1 HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . 22.738 . 22.685 . 31.760 . -1.988 0.763 1.317 18 . 17252 CY1 HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . 21.074 . 22.920 . 32.102 . -0.375 1.477 1.556 19 . 17252 CY1 HE HE HE HE1 . H . . N 0 . . . 1 no no . . . . 21.108 . 20.521 . 32.323 . -1.662 -0.509 3.290 20 . 17252 CY1 HM1 HM1 HM1 1HM . H . . N 0 . . . 1 no no . . . . 21.960 . 17.798 . 30.277 . 1.143 -0.060 5.608 21 . 17252 CY1 HM2 HM2 HM2 2HM . H . . N 0 . . . 1 no no . . . . 22.067 . 18.342 . 32.018 . -0.628 0.066 5.711 22 . 17252 CY1 HM3 HM3 HM3 3HM . H . . N 0 . . . 1 no no . . . . 20.550 . 18.455 . 31.235 . 0.123 -1.423 5.090 23 . 17252 CY1 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 22.248 . 23.512 . 25.478 . -1.236 0.546 -5.125 24 . 17252 CY1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 17252 CY1 2 . SING N H no N 2 . 17252 CY1 3 . SING N H2 no N 3 . 17252 CY1 4 . SING CA CB no N 4 . 17252 CY1 5 . SING CA C no N 5 . 17252 CY1 6 . SING CA HA no N 6 . 17252 CY1 7 . SING CB SG no N 7 . 17252 CY1 8 . SING CB HB2 no N 8 . 17252 CY1 9 . SING CB HB3 no N 9 . 17252 CY1 10 . SING SG CD no N 10 . 17252 CY1 11 . SING CD NE no N 11 . 17252 CY1 12 . SING CD HD2 no N 12 . 17252 CY1 13 . SING CD HD3 no N 13 . 17252 CY1 14 . SING NE CZ no N 14 . 17252 CY1 15 . SING NE HE no N 15 . 17252 CY1 16 . DOUB CZ OAC no N 16 . 17252 CY1 17 . SING CZ CM no N 17 . 17252 CY1 18 . SING CM HM1 no N 18 . 17252 CY1 19 . SING CM HM2 no N 19 . 17252 CY1 20 . SING CM HM3 no N 20 . 17252 CY1 21 . DOUB C O no N 21 . 17252 CY1 22 . SING C OXT no N 22 . 17252 CY1 23 . SING OXT HXT no N 23 . 17252 CY1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 17252 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O, 5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 BCMA 'natural abundance' . . 1 $BCMA . . 900 . . uM . . . . 17252 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17252 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 17252 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17252 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17252 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 17252 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 17252 1 pH 6.0 . pH 17252 1 pressure 1 . atm 17252 1 temperature 308 10 K 17252 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17252 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 17252 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17252 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17252 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.11 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17252 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17252 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17252 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '600 MHz' save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17252 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . '600 MHz' . . . 17252 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 17252 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17252 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17252 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 17252 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17252 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 NOESY' . . . 17252 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 GLN HA H 1 4.458 0.004 . 1 . . . . 2 GLN HA . 17252 1 2 . 1 1 2 2 GLN HB2 H 1 2.052 0.020 . 2 . . . . 2 GLN HB2 . 17252 1 3 . 1 1 2 2 GLN HB3 H 1 1.978 0.020 . 2 . . . . 2 GLN HB3 . 17252 1 4 . 1 1 2 2 GLN HG2 H 1 2.052 0.020 . 2 . . . . 2 GLN HG2 . 17252 1 5 . 1 1 2 2 GLN HG3 H 1 2.335 0.020 . 2 . . . . 2 GLN HG3 . 17252 1 6 . 1 1 3 3 MET H H 1 8.481 0.002 . 1 . . . . 3 MET H . 17252 1 7 . 1 1 3 3 MET HA H 1 4.381 0.001 . 1 . . . . 3 MET HA . 17252 1 8 . 1 1 4 4 ALA H H 1 8.239 0.020 . 1 . . . . 4 ALA H . 17252 1 9 . 1 1 4 4 ALA HA H 1 3.858 0.020 . 1 . . . . 4 ALA HA . 17252 1 10 . 1 1 5 5 GLY H H 1 8.620 0.010 . 1 . . . . 5 GLY H . 17252 1 11 . 1 1 5 5 GLY HA2 H 1 4.306 0.020 . 2 . . . . 5 GLY HA2 . 17252 1 12 . 1 1 5 5 GLY HA3 H 1 4.242 0.020 . 2 . . . . 5 GLY HA3 . 17252 1 13 . 1 1 6 6 GLN H H 1 7.962 0.020 . 1 . . . . 6 GLN H . 17252 1 14 . 1 1 6 6 GLN HA H 1 4.286 0.020 . 1 . . . . 6 GLN HA . 17252 1 15 . 1 1 6 6 GLN HB2 H 1 2.060 0.020 . 2 . . . . 6 GLN HB2 . 17252 1 16 . 1 1 6 6 GLN HB3 H 1 1.967 0.020 . 2 . . . . 6 GLN HB3 . 17252 1 17 . 1 1 6 6 GLN HG2 H 1 2.195 0.020 . 1 . . . . 6 GLN HG2 . 17252 1 18 . 1 1 6 6 GLN HG3 H 1 2.195 0.020 . 1 . . . . 6 GLN HG3 . 17252 1 19 . 1 1 7 7 CYS H H 1 8.199 0.003 . 1 . . . . 7 CYS H . 17252 1 20 . 1 1 7 7 CYS HA H 1 4.978 0.020 . 1 . . . . 7 CYS HA . 17252 1 21 . 1 1 7 7 CYS HB2 H 1 3.527 0.001 . 2 . . . . 7 CYS HB2 . 17252 1 22 . 1 1 7 7 CYS HB3 H 1 2.596 0.002 . 2 . . . . 7 CYS HB3 . 17252 1 23 . 1 1 8 8 SER H H 1 8.715 0.002 . 1 . . . . 8 SER H . 17252 1 24 . 1 1 8 8 SER HA H 1 4.488 0.001 . 1 . . . . 8 SER HA . 17252 1 25 . 1 1 8 8 SER HB2 H 1 3.845 0.002 . 2 . . . . 8 SER HB2 . 17252 1 26 . 1 1 8 8 SER HB3 H 1 3.780 0.003 . 2 . . . . 8 SER HB3 . 17252 1 27 . 1 1 9 9 GLN H H 1 8.540 0.001 . 1 . . . . 9 GLN H . 17252 1 28 . 1 1 9 9 GLN HA H 1 4.112 0.001 . 1 . . . . 9 GLN HA . 17252 1 29 . 1 1 10 10 ASN HA H 1 4.374 0.020 . 1 . . . . 10 ASN HA . 17252 1 30 . 1 1 11 11 GLU H H 1 7.569 0.001 . 1 . . . . 11 GLU H . 17252 1 31 . 1 1 11 11 GLU HA H 1 5.007 0.002 . 1 . . . . 11 GLU HA . 17252 1 32 . 1 1 11 11 GLU HB2 H 1 2.017 0.007 . 1 . . . . 11 GLU HB2 . 17252 1 33 . 1 1 11 11 GLU HB3 H 1 2.017 0.007 . 1 . . . . 11 GLU HB3 . 17252 1 34 . 1 1 11 11 GLU HG2 H 1 1.693 0.003 . 2 . . . . 11 GLU HG2 . 17252 1 35 . 1 1 11 11 GLU HG3 H 1 1.501 0.020 . 2 . . . . 11 GLU HG3 . 17252 1 36 . 1 1 12 12 TYR H H 1 8.980 0.003 . 1 . . . . 12 TYR H . 17252 1 37 . 1 1 12 12 TYR HA H 1 4.886 0.002 . 1 . . . . 12 TYR HA . 17252 1 38 . 1 1 12 12 TYR HB2 H 1 2.921 0.020 . 2 . . . . 12 TYR HB2 . 17252 1 39 . 1 1 12 12 TYR HB3 H 1 2.742 0.020 . 2 . . . . 12 TYR HB3 . 17252 1 40 . 1 1 13 13 PHE H H 1 8.881 0.001 . 1 . . . . 13 PHE H . 17252 1 41 . 1 1 13 13 PHE HA H 1 4.456 0.001 . 1 . . . . 13 PHE HA . 17252 1 42 . 1 1 13 13 PHE HB2 H 1 2.931 0.002 . 1 . . . . 13 PHE HB2 . 17252 1 43 . 1 1 13 13 PHE HB3 H 1 2.931 0.002 . 1 . . . . 13 PHE HB3 . 17252 1 44 . 1 1 14 14 ASP H H 1 8.171 0.003 . 1 . . . . 14 ASP H . 17252 1 45 . 1 1 14 14 ASP HA H 1 4.659 0.001 . 1 . . . . 14 ASP HA . 17252 1 46 . 1 1 14 14 ASP HB2 H 1 2.610 0.020 . 1 . . . . 14 ASP HB2 . 17252 1 47 . 1 1 14 14 ASP HB3 H 1 2.610 0.020 . 1 . . . . 14 ASP HB3 . 17252 1 48 . 1 1 15 15 SER H H 1 8.787 0.006 . 1 . . . . 15 SER H . 17252 1 49 . 1 1 15 15 SER HA H 1 3.818 0.020 . 1 . . . . 15 SER HA . 17252 1 50 . 1 1 15 15 SER HB2 H 1 3.995 0.020 . 2 . . . . 15 SER HB2 . 17252 1 51 . 1 1 15 15 SER HB3 H 1 3.938 0.020 . 2 . . . . 15 SER HB3 . 17252 1 52 . 1 1 16 16 LEU H H 1 8.069 0.001 . 1 . . . . 16 LEU H . 17252 1 53 . 1 1 16 16 LEU HA H 1 4.213 0.003 . 1 . . . . 16 LEU HA . 17252 1 54 . 1 1 17 17 LEU H H 1 7.921 0.020 . 1 . . . . 17 LEU H . 17252 1 55 . 1 1 17 17 LEU HA H 1 4.051 0.001 . 1 . . . . 17 LEU HA . 17252 1 56 . 1 1 17 17 LEU HG H 1 0.727 0.004 . 1 . . . . 17 LEU HG . 17252 1 57 . 1 1 18 18 HIS H H 1 7.901 0.020 . 1 . . . . 18 HIS H . 17252 1 58 . 1 1 18 18 HIS HB2 H 1 3.614 0.020 . 2 . . . . 18 HIS HB2 . 17252 1 59 . 1 1 18 18 HIS HB3 H 1 3.393 0.001 . 2 . . . . 18 HIS HB3 . 17252 1 60 . 1 1 19 19 ALA H H 1 6.774 0.020 . 1 . . . . 19 ALA H . 17252 1 61 . 1 1 19 19 ALA HA H 1 4.579 0.001 . 1 . . . . 19 ALA HA . 17252 1 62 . 1 1 19 19 ALA HB1 H 1 1.067 0.001 . 1 . . . . 19 ALA MB . 17252 1 63 . 1 1 19 19 ALA HB2 H 1 1.067 0.001 . 1 . . . . 19 ALA MB . 17252 1 64 . 1 1 19 19 ALA HB3 H 1 1.067 0.001 . 1 . . . . 19 ALA MB . 17252 1 65 . 1 1 20 20 CYS H H 1 8.617 0.001 . 1 . . . . 20 CYS H . 17252 1 66 . 1 1 20 20 CYS HB2 H 1 2.816 0.020 . 2 . . . . 20 CYS HB2 . 17252 1 67 . 1 1 20 20 CYS HB3 H 1 2.727 0.020 . 2 . . . . 20 CYS HB3 . 17252 1 68 . 1 1 21 21 ILE H H 1 9.082 0.002 . 1 . . . . 21 ILE H . 17252 1 69 . 1 1 21 21 ILE HA H 1 4.553 0.001 . 1 . . . . 21 ILE HA . 17252 1 70 . 1 1 22 22 PRO HD2 H 1 3.872 0.020 . 2 . . . . 22 PRO HD2 . 17252 1 71 . 1 1 22 22 PRO HD3 H 1 3.629 0.020 . 2 . . . . 22 PRO HD3 . 17252 1 72 . 1 1 23 23 CYS H H 1 8.313 0.015 . 1 . . . . 23 CYS H . 17252 1 73 . 1 1 23 23 CYS HA H 1 4.675 0.002 . 1 . . . . 23 CYS HA . 17252 1 74 . 1 1 23 23 CYS HB2 H 1 2.816 0.020 . 1 . . . . 23 CYS HB2 . 17252 1 75 . 1 1 23 23 CYS HB3 H 1 2.816 0.020 . 1 . . . . 23 CYS HB3 . 17252 1 76 . 1 1 24 24 GLN H H 1 9.018 0.001 . 1 . . . . 24 GLN H . 17252 1 77 . 1 1 24 24 GLN HA H 1 4.309 0.004 . 1 . . . . 24 GLN HA . 17252 1 78 . 1 1 24 24 GLN HB2 H 1 2.330 0.020 . 2 . . . . 24 GLN HB2 . 17252 1 79 . 1 1 24 24 GLN HB3 H 1 1.995 0.020 . 2 . . . . 24 GLN HB3 . 17252 1 80 . 1 1 24 24 GLN HG2 H 1 2.466 0.002 . 1 . . . . 24 GLN HG2 . 17252 1 81 . 1 1 24 24 GLN HG3 H 1 2.466 0.002 . 1 . . . . 24 GLN HG3 . 17252 1 82 . 1 1 25 25 LEU H H 1 7.478 0.001 . 1 . . . . 25 LEU H . 17252 1 83 . 1 1 25 25 LEU HA H 1 4.248 0.020 . 1 . . . . 25 LEU HA . 17252 1 84 . 1 1 26 26 ARG H H 1 8.298 0.001 . 1 . . . . 26 ARG H . 17252 1 85 . 1 1 27 27 CYS H H 1 7.530 0.004 . 1 . . . . 27 CYS H . 17252 1 86 . 1 1 27 27 CYS HA H 1 4.550 0.020 . 1 . . . . 27 CYS HA . 17252 1 87 . 1 1 28 28 SER H H 1 8.337 0.002 . 1 . . . . 28 SER H . 17252 1 88 . 1 1 28 28 SER HA H 1 4.466 0.023 . 1 . . . . 28 SER HA . 17252 1 89 . 1 1 28 28 SER HB2 H 1 4.003 0.020 . 2 . . . . 28 SER HB2 . 17252 1 90 . 1 1 29 29 SER H H 1 7.532 0.002 . 1 . . . . 29 SER H . 17252 1 91 . 1 1 29 29 SER HA H 1 4.409 0.020 . 1 . . . . 29 SER HA . 17252 1 92 . 1 1 29 29 SER HB2 H 1 3.938 0.020 . 2 . . . . 29 SER HB2 . 17252 1 93 . 1 1 29 29 SER HB3 H 1 3.768 0.020 . 2 . . . . 29 SER HB3 . 17252 1 94 . 1 1 30 30 ASN H H 1 8.709 0.020 . 1 . . . . 30 ASN H . 17252 1 95 . 1 1 30 30 ASN HA H 1 4.501 0.020 . 1 . . . . 30 ASN HA . 17252 1 96 . 1 1 30 30 ASN HB2 H 1 2.851 0.020 . 1 . . . . 30 ASN HB2 . 17252 1 97 . 1 1 30 30 ASN HB3 H 1 2.851 0.020 . 1 . . . . 30 ASN HB3 . 17252 1 98 . 1 1 31 31 THR H H 1 8.307 0.020 . 1 . . . . 31 THR H . 17252 1 99 . 1 1 31 31 THR HA H 1 4.495 0.004 . 1 . . . . 31 THR HA . 17252 1 100 . 1 1 31 31 THR HB H 1 4.120 0.001 . 1 . . . . 31 THR HB . 17252 1 101 . 1 1 31 31 THR HG21 H 1 1.060 0.020 . 1 . . . . 31 THR MG . 17252 1 102 . 1 1 31 31 THR HG22 H 1 1.060 0.020 . 1 . . . . 31 THR MG . 17252 1 103 . 1 1 31 31 THR HG23 H 1 1.060 0.020 . 1 . . . . 31 THR MG . 17252 1 104 . 1 1 32 32 PRO HA H 1 4.420 0.020 . 1 . . . . 32 PRO HA . 17252 1 105 . 1 1 32 32 PRO HD2 H 1 3.529 0.020 . 2 . . . . 32 PRO HD2 . 17252 1 106 . 1 1 32 32 PRO HD3 H 1 3.391 0.020 . 2 . . . . 32 PRO HD3 . 17252 1 107 . 1 1 33 33 PRO HA H 1 4.233 0.003 . 1 . . . . 33 PRO HA . 17252 1 108 . 1 1 33 33 PRO HD2 H 1 3.554 0.020 . 1 . . . . 33 PRO HD2 . 17252 1 109 . 1 1 33 33 PRO HD3 H 1 3.554 0.020 . 1 . . . . 33 PRO HD3 . 17252 1 110 . 1 1 34 34 LEU H H 1 8.803 0.001 . 1 . . . . 34 LEU H . 17252 1 111 . 1 1 34 34 LEU HA H 1 3.997 0.004 . 1 . . . . 34 LEU HA . 17252 1 112 . 1 1 36 36 CYS H H 1 7.960 0.001 . 1 . . . . 36 CYS H . 17252 1 113 . 1 1 36 36 CYS HA H 1 5.073 0.002 . 1 . . . . 36 CYS HA . 17252 1 114 . 1 1 36 36 CYS HB2 H 1 3.453 0.003 . 2 . . . . 36 CYS HB2 . 17252 1 115 . 1 1 36 36 CYS HB3 H 1 2.626 0.020 . 2 . . . . 36 CYS HB3 . 17252 1 116 . 1 1 37 37 GLN H H 1 7.699 0.002 . 1 . . . . 37 GLN H . 17252 1 117 . 1 1 37 37 GLN HA H 1 3.723 0.001 . 1 . . . . 37 GLN HA . 17252 1 118 . 1 1 37 37 GLN HB2 H 1 2.129 0.001 . 2 . . . . 37 GLN HB2 . 17252 1 119 . 1 1 37 37 GLN HB3 H 1 2.081 0.020 . 2 . . . . 37 GLN HB3 . 17252 1 120 . 1 1 37 37 GLN HG2 H 1 2.521 0.001 . 2 . . . . 37 GLN HG2 . 17252 1 121 . 1 1 37 37 GLN HG3 H 1 2.253 0.004 . 2 . . . . 37 GLN HG3 . 17252 1 122 . 1 1 38 38 ARG H H 1 8.595 0.001 . 1 . . . . 38 ARG H . 17252 1 123 . 1 1 38 38 ARG HA H 1 4.023 0.020 . 1 . . . . 38 ARG HA . 17252 1 124 . 1 1 39 39 TYR H H 1 8.607 0.020 . 1 . . . . 39 TYR H . 17252 1 125 . 1 1 39 39 TYR HA H 1 4.030 0.020 . 1 . . . . 39 TYR HA . 17252 1 126 . 1 1 39 39 TYR HB2 H 1 3.202 0.020 . 2 . . . . 39 TYR HB2 . 17252 1 127 . 1 1 39 39 TYR HB3 H 1 2.913 0.020 . 2 . . . . 39 TYR HB3 . 17252 1 128 . 1 1 40 40 CYS H H 1 8.728 0.001 . 1 . . . . 40 CYS H . 17252 1 129 . 1 1 40 40 CYS HA H 1 4.436 0.020 . 1 . . . . 40 CYS HA . 17252 1 130 . 1 1 40 40 CYS HB2 H 1 3.247 0.020 . 2 . . . . 40 CYS HB2 . 17252 1 131 . 1 1 40 40 CYS HB3 H 1 2.733 0.001 . 2 . . . . 40 CYS HB3 . 17252 1 132 . 1 1 41 41 ASN H H 1 8.329 0.020 . 1 . . . . 41 ASN H . 17252 1 133 . 1 1 41 41 ASN HA H 1 4.574 0.004 . 1 . . . . 41 ASN HA . 17252 1 134 . 1 1 41 41 ASN HB2 H 1 2.816 0.020 . 1 . . . . 41 ASN HB2 . 17252 1 135 . 1 1 41 41 ASN HB3 H 1 2.816 0.020 . 1 . . . . 41 ASN HB3 . 17252 1 136 . 1 1 42 42 ALA H H 1 7.741 0.001 . 1 . . . . 42 ALA H . 17252 1 137 . 1 1 42 42 ALA HA H 1 4.239 0.002 . 1 . . . . 42 ALA HA . 17252 1 138 . 1 1 42 42 ALA HB1 H 1 1.349 0.020 . 1 . . . . 42 ALA MB . 17252 1 139 . 1 1 42 42 ALA HB2 H 1 1.349 0.020 . 1 . . . . 42 ALA MB . 17252 1 140 . 1 1 42 42 ALA HB3 H 1 1.349 0.020 . 1 . . . . 42 ALA MB . 17252 1 141 . 1 1 43 43 SER H H 1 7.881 0.001 . 1 . . . . 43 SER H . 17252 1 142 . 1 1 43 43 SER HA H 1 4.286 0.001 . 1 . . . . 43 SER HA . 17252 1 143 . 1 1 43 43 SER HB2 H 1 3.753 0.002 . 1 . . . . 43 SER HB2 . 17252 1 144 . 1 1 43 43 SER HB3 H 1 3.753 0.002 . 1 . . . . 43 SER HB3 . 17252 1 145 . 1 1 44 44 VAL H H 1 7.883 0.002 . 1 . . . . 44 VAL H . 17252 1 146 . 1 1 44 44 VAL HA H 1 4.123 0.020 . 1 . . . . 44 VAL HA . 17252 1 147 . 1 1 44 44 VAL HB H 1 2.125 0.020 . 1 . . . . 44 VAL HB . 17252 1 148 . 1 1 44 44 VAL HG11 H 1 0.929 0.020 . 1 . . . . 44 VAL MG1 . 17252 1 149 . 1 1 44 44 VAL HG12 H 1 0.929 0.020 . 1 . . . . 44 VAL MG1 . 17252 1 150 . 1 1 44 44 VAL HG13 H 1 0.929 0.020 . 1 . . . . 44 VAL MG1 . 17252 1 151 . 1 1 44 44 VAL HG21 H 1 0.929 0.020 . 1 . . . . 44 VAL MG2 . 17252 1 152 . 1 1 44 44 VAL HG22 H 1 0.929 0.020 . 1 . . . . 44 VAL MG2 . 17252 1 153 . 1 1 44 44 VAL HG23 H 1 0.929 0.020 . 1 . . . . 44 VAL MG2 . 17252 1 154 . 1 1 45 45 THR H H 1 8.143 0.003 . 1 . . . . 45 THR H . 17252 1 155 . 1 1 45 45 THR HA H 1 4.259 0.020 . 1 . . . . 45 THR HA . 17252 1 156 . 1 1 45 45 THR HB H 1 4.175 0.020 . 1 . . . . 45 THR HB . 17252 1 157 . 1 1 45 45 THR HG21 H 1 1.161 0.020 . 1 . . . . 45 THR MG . 17252 1 158 . 1 1 45 45 THR HG22 H 1 1.161 0.020 . 1 . . . . 45 THR MG . 17252 1 159 . 1 1 45 45 THR HG23 H 1 1.161 0.020 . 1 . . . . 45 THR MG . 17252 1 160 . 1 1 46 46 ASN H H 1 8.393 0.001 . 1 . . . . 46 ASN H . 17252 1 161 . 1 1 46 46 ASN HA H 1 4.700 0.020 . 1 . . . . 46 ASN HA . 17252 1 162 . 1 1 46 46 ASN HB2 H 1 2.817 0.020 . 2 . . . . 46 ASN HB2 . 17252 1 163 . 1 1 46 46 ASN HB3 H 1 2.753 0.020 . 2 . . . . 46 ASN HB3 . 17252 1 164 . 1 1 47 47 SER H H 1 8.241 0.003 . 1 . . . . 47 SER H . 17252 1 165 . 1 1 47 47 SER HA H 1 4.388 0.007 . 1 . . . . 47 SER HA . 17252 1 166 . 1 1 47 47 SER HB2 H 1 3.858 0.020 . 1 . . . . 47 SER HB2 . 17252 1 167 . 1 1 47 47 SER HB3 H 1 3.858 0.020 . 1 . . . . 47 SER HB3 . 17252 1 168 . 1 1 48 48 VAL H H 1 8.150 0.003 . 1 . . . . 48 VAL H . 17252 1 169 . 1 1 48 48 VAL HA H 1 4.048 0.020 . 1 . . . . 48 VAL HA . 17252 1 170 . 1 1 48 48 VAL HB H 1 2.070 0.020 . 1 . . . . 48 VAL HB . 17252 1 171 . 1 1 48 48 VAL HG11 H 1 0.915 0.020 . 1 . . . . 48 VAL MG1 . 17252 1 172 . 1 1 48 48 VAL HG12 H 1 0.915 0.020 . 1 . . . . 48 VAL MG1 . 17252 1 173 . 1 1 48 48 VAL HG13 H 1 0.915 0.020 . 1 . . . . 48 VAL MG1 . 17252 1 174 . 1 1 48 48 VAL HG21 H 1 0.915 0.020 . 1 . . . . 48 VAL MG2 . 17252 1 175 . 1 1 48 48 VAL HG22 H 1 0.915 0.020 . 1 . . . . 48 VAL MG2 . 17252 1 176 . 1 1 48 48 VAL HG23 H 1 0.915 0.020 . 1 . . . . 48 VAL MG2 . 17252 1 177 . 1 1 49 49 LYS H H 1 8.402 0.022 . 1 . . . . 49 LYS H . 17252 1 178 . 1 1 49 49 LYS HA H 1 4.290 0.020 . 1 . . . . 49 LYS HA . 17252 1 179 . 1 1 50 50 CY1 H H 1 8.423 0.004 . . . . . . 50 CY1 H . 17252 1 180 . 1 1 50 50 CY1 HA H 1 4.498 0.020 . . . . . . 50 CY1 HA . 17252 1 181 . 1 1 50 50 CY1 HB2 H 1 3.054 0.020 . . . . . . 50 CY1 HB2 . 17252 1 182 . 1 1 50 50 CY1 HB3 H 1 2.880 0.020 . . . . . . 50 CY1 HB3 . 17252 1 stop_ save_