data_5750 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5750 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for the extracellular domain of BR3 ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2003-03-20 _Entry.Accession_date 2003-03-24 _Entry.Last_release_date 2003-05-22 _Entry.Original_release_date 2003-05-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Nathaniel Gordon . C. . 5750 2 Borlan Pan . . . 5750 3 Sarah Hymowitz . G. . 5750 4 JianPing Yin . . . 5750 5 Robert Kelley . F. . 5750 6 Andrea Cochran . G. . 5750 7 Minhong Yan . . . 5750 8 Vishva Dixit . M. . 5750 9 Wayne Fairbrother . J. . 5750 10 Melissa Starovasnik . A. . 5750 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5750 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 308 5750 '13C chemical shifts' 176 5750 '15N chemical shifts' 51 5750 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 . . 2003-05-22 2003-03-20 original author . 5750 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5750 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22640578 _Citation.DOI . _Citation.PubMed_ID 12755599 _Citation.Full_citation . _Citation.Title ; BAFF/BLyS Receptor 3 Comprises a Minimal TNF Receptor-like Module that Encodes a Highly Focused Ligand-binding Site ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 20 _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 5977 _Citation.Page_last 5983 _Citation.Year 2003 _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 Nathaniel Gordon . C. . 5750 1 2 Borlan Pan . . . 5750 1 3 Sarah Hymowitz . G. . 5750 1 4 JianPing Yin . . . 5750 1 5 Robert Kelley . F. . 5750 1 6 Andrea Cochran . G. . 5750 1 7 Minhong Yan . . . 5750 1 8 Vishva Dixit . M. . 5750 1 9 Wayne Fairbrother . J. . 5750 1 10 Melissa Starovasnik . A. . 5750 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID BR3 5750 1 BAFF-R 5750 1 'TNF receptor' 5750 1 'cysteine-rich domain' 5750 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_BR3_or_BAFF-R _Assembly.Sf_category assembly _Assembly.Sf_framecode BR3_or_BAFF-R _Assembly.Entry_ID 5750 _Assembly.ID 1 _Assembly.Name 'BLyS Receptor 3' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5750 1 stop_ 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 BR3 1 $BR3 . . . native . . . . . 5750 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 . . CYS 21 21 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . 5750 1 2 disulfide single . 1 . . CYS 26 26 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . 5750 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1OSX . . . . . ; Coordinates deposited in the PDB include only residues Thr17-Arg42, because the rest of the residues of the extracellular domain of BR3 are highly flexible (based on analysis of 1H-15N heteronuclear NOE values). Nevertheless, all resonance assignments obtained for the entire extracellular domain are included in this entry. The Sequence in the PDB is actually the native sequence, where the first residue is MET. ; 5750 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'BLyS Receptor 3' system 5750 1 'BR3 or BAFF-R' abbreviation 5750 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'BAFF-binding domain' 5750 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BR3 _Entity.Sf_category entity _Entity.Sf_framecode BR3 _Entity.Entry_ID 5750 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'BR3 or BAFF-R' _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 ; AMARRGPRSLRGRDAPAPTP CVPAECFDLLVRHCVACGLL RTPRPKPAGASSPAPRTALQ PQE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 63 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-01-28 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 1OSX . "Solution Structure Of The Extracellular Domain Of Blys Receptor 3 (Br3)" . . . . . 95.24 61 100.00 100.00 3.57e-32 . . . . 5750 1 2 no PDB 1P0T . "Crystal Structure Of The Baff-Baff-R Complex (Part Ii)" . . . . . 95.24 63 100.00 100.00 2.62e-32 . . . . 5750 1 3 no DBJ BAE16554 . "BAFF-R [Homo sapiens]" . . . . . 95.24 184 100.00 100.00 6.61e-32 . . . . 5750 1 4 no DBJ BAJ20202 . "tumor necrosis factor receptor superfamily, member 13C [synthetic construct]" . . . . . 95.24 184 100.00 100.00 6.61e-32 . . . . 5750 1 5 no EMBL CBF13296 . "BAFF receptor [Homo sapiens]" . . . . . 95.24 184 100.00 100.00 6.27e-32 . . . . 5750 1 6 no EMBL CDG23825 . "tumor necrosis factor receptor superfamily, member 13C [Homo sapiens]" . . . . . 95.24 184 100.00 100.00 4.79e-32 . . . . 5750 1 7 no GB AAI05124 . "BAFF receptor [Homo sapiens]" . . . . . 95.24 184 100.00 100.00 6.61e-32 . . . . 5750 1 8 no GB AAI11586 . "TNFRSF13C protein [synthetic construct]" . . . . . 95.24 184 100.00 100.00 6.61e-32 . . . . 5750 1 9 no GB AAI12031 . "BAFF receptor [Homo sapiens]" . . . . . 95.24 184 100.00 100.00 6.61e-32 . . . . 5750 1 10 no GB AAK91826 . "BAFF receptor [Homo sapiens]" . . . . . 95.24 184 100.00 100.00 6.61e-32 . . . . 5750 1 11 no GB ABK41893 . "tumor necrosis factor receptor superfamily, member 13C [Homo sapiens]" . . . . . 95.24 184 100.00 100.00 6.61e-32 . . . . 5750 1 12 no REF NP_443177 . "tumor necrosis factor receptor superfamily member 13C [Homo sapiens]" . . . . . 95.24 184 100.00 100.00 6.61e-32 . . . . 5750 1 13 no REF XP_004063616 . "PREDICTED: tumor necrosis factor receptor superfamily member 13C [Gorilla gorilla gorilla]" . . . . . 71.43 201 97.78 97.78 2.75e-21 . . . . 5750 1 14 no SP Q96RJ3 . "RecName: Full=Tumor necrosis factor receptor superfamily member 13C; AltName: Full=B-cell-activating factor receptor; AltName: " . . . . . 95.24 184 100.00 100.00 6.61e-32 . . . . 5750 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'BR3 or BAFF-R' common 5750 1 BR3 abbreviation 5750 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 -1 ALA . 5750 1 2 0 MET . 5750 1 3 1 ALA . 5750 1 4 2 ARG . 5750 1 5 3 ARG . 5750 1 6 4 GLY . 5750 1 7 5 PRO . 5750 1 8 6 ARG . 5750 1 9 7 SER . 5750 1 10 8 LEU . 5750 1 11 9 ARG . 5750 1 12 10 GLY . 5750 1 13 11 ARG . 5750 1 14 12 ASP . 5750 1 15 13 ALA . 5750 1 16 14 PRO . 5750 1 17 15 ALA . 5750 1 18 16 PRO . 5750 1 19 17 THR . 5750 1 20 18 PRO . 5750 1 21 19 CYS . 5750 1 22 20 VAL . 5750 1 23 21 PRO . 5750 1 24 22 ALA . 5750 1 25 23 GLU . 5750 1 26 24 CYS . 5750 1 27 25 PHE . 5750 1 28 26 ASP . 5750 1 29 27 LEU . 5750 1 30 28 LEU . 5750 1 31 29 VAL . 5750 1 32 30 ARG . 5750 1 33 31 HIS . 5750 1 34 32 CYS . 5750 1 35 33 VAL . 5750 1 36 34 ALA . 5750 1 37 35 CYS . 5750 1 38 36 GLY . 5750 1 39 37 LEU . 5750 1 40 38 LEU . 5750 1 41 39 ARG . 5750 1 42 40 THR . 5750 1 43 41 PRO . 5750 1 44 42 ARG . 5750 1 45 43 PRO . 5750 1 46 44 LYS . 5750 1 47 45 PRO . 5750 1 48 46 ALA . 5750 1 49 47 GLY . 5750 1 50 48 ALA . 5750 1 51 49 SER . 5750 1 52 50 SER . 5750 1 53 51 PRO . 5750 1 54 52 ALA . 5750 1 55 53 PRO . 5750 1 56 54 ARG . 5750 1 57 55 THR . 5750 1 58 56 ALA . 5750 1 59 57 LEU . 5750 1 60 58 GLN . 5750 1 61 59 PRO . 5750 1 62 60 GLN . 5750 1 63 61 GLU . 5750 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 5750 1 . MET 2 2 5750 1 . ALA 3 3 5750 1 . ARG 4 4 5750 1 . ARG 5 5 5750 1 . GLY 6 6 5750 1 . PRO 7 7 5750 1 . ARG 8 8 5750 1 . SER 9 9 5750 1 . LEU 10 10 5750 1 . ARG 11 11 5750 1 . GLY 12 12 5750 1 . ARG 13 13 5750 1 . ASP 14 14 5750 1 . ALA 15 15 5750 1 . PRO 16 16 5750 1 . ALA 17 17 5750 1 . PRO 18 18 5750 1 . THR 19 19 5750 1 . PRO 20 20 5750 1 . CYS 21 21 5750 1 . VAL 22 22 5750 1 . PRO 23 23 5750 1 . ALA 24 24 5750 1 . GLU 25 25 5750 1 . CYS 26 26 5750 1 . PHE 27 27 5750 1 . ASP 28 28 5750 1 . LEU 29 29 5750 1 . LEU 30 30 5750 1 . VAL 31 31 5750 1 . ARG 32 32 5750 1 . HIS 33 33 5750 1 . CYS 34 34 5750 1 . VAL 35 35 5750 1 . ALA 36 36 5750 1 . CYS 37 37 5750 1 . GLY 38 38 5750 1 . LEU 39 39 5750 1 . LEU 40 40 5750 1 . ARG 41 41 5750 1 . THR 42 42 5750 1 . PRO 43 43 5750 1 . ARG 44 44 5750 1 . PRO 45 45 5750 1 . LYS 46 46 5750 1 . PRO 47 47 5750 1 . ALA 48 48 5750 1 . GLY 49 49 5750 1 . ALA 50 50 5750 1 . SER 51 51 5750 1 . SER 52 52 5750 1 . PRO 53 53 5750 1 . ALA 54 54 5750 1 . PRO 55 55 5750 1 . ARG 56 56 5750 1 . THR 57 57 5750 1 . ALA 58 58 5750 1 . LEU 59 59 5750 1 . GLN 60 60 5750 1 . PRO 61 61 5750 1 . GLN 62 62 5750 1 . GLU 63 63 5750 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 5750 _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 $BR3 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5750 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 5750 _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 $BR3 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 5750 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5750 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'BR3 or BAFF-R' [U-15N] . . 1 $BR3 . . 1.5 . . mM . . . . 5750 1 2 'sodium phosphate' . . . . . . . 25 . . mM . . . . 5750 1 3 'sodium chloride' . . . . . . . 50 . . mM . . . . 5750 1 stop_ save_ save_Sample_2 _Sample.Sf_category sample _Sample.Sf_framecode Sample_2 _Sample.Entry_ID 5750 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'BR3 or BAFF-R' '[U-15N; U-13C]' . . 1 $BR3 . . 1.5 . . mM . . . . 5750 2 2 'sodium phosphate' . . . . . . . 25 . . mM . . . . 5750 2 3 'sodium chloride' . . . . . . . 50 . . mM . . . . 5750 2 stop_ save_ ####################### # Sample conditions # ####################### save_Cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Cond_1 _Sample_condition_list.Entry_ID 5750 _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 pH 5.0 0.1 n/a 5750 1 temperature 293 1 K 5750 1 'ionic strength' 0.125 0.02 M 5750 1 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 5750 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 5750 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5750 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 600 . . . 5750 1 2 NMR_spectrometer_2 Bruker DRX . 800 . . . 5750 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 5750 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5750 _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 DSS 'methyl protons' . . . . ppm 0.0 . direct 1.0 . . . . . . . . . 5750 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5750 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5750 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5750 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $Sample_1 . 5750 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 MET H H 1 8.67 0.02 . 1 . . . . . . . . 5750 1 2 . 1 1 2 2 MET HA H 1 4.49 0.02 . 1 . . . . . . . . 5750 1 3 . 1 1 2 2 MET CA C 13 55.38 0.20 . 1 . . . . . . . . 5750 1 4 . 1 1 2 2 MET N N 15 120.39 0.10 . 1 . . . . . . . . 5750 1 5 . 1 1 3 3 ALA H H 1 8.57 0.02 . 1 . . . . . . . . 5750 1 6 . 1 1 3 3 ALA HA H 1 4.33 0.02 . 1 . . . . . . . . 5750 1 7 . 1 1 3 3 ALA HB1 H 1 1.40 0.02 . 1 . . . . . . . . 5750 1 8 . 1 1 3 3 ALA HB2 H 1 1.40 0.02 . 1 . . . . . . . . 5750 1 9 . 1 1 3 3 ALA HB3 H 1 1.40 0.02 . 1 . . . . . . . . 5750 1 10 . 1 1 3 3 ALA C C 13 177.49 0.20 . 1 . . . . . . . . 5750 1 11 . 1 1 3 3 ALA CA C 13 52.31 0.20 . 1 . . . . . . . . 5750 1 12 . 1 1 3 3 ALA CB C 13 19.32 0.20 . 1 . . . . . . . . 5750 1 13 . 1 1 3 3 ALA N N 15 126.97 0.10 . 1 . . . . . . . . 5750 1 14 . 1 1 4 4 ARG H H 1 8.47 0.02 . 1 . . . . . . . . 5750 1 15 . 1 1 4 4 ARG HA H 1 4.33 0.02 . 1 . . . . . . . . 5750 1 16 . 1 1 4 4 ARG HB2 H 1 1.79 0.02 . 2 . . . . . . . . 5750 1 17 . 1 1 4 4 ARG HB3 H 1 1.85 0.02 . 2 . . . . . . . . 5750 1 18 . 1 1 4 4 ARG HG2 H 1 1.67 0.02 . 1 . . . . . . . . 5750 1 19 . 1 1 4 4 ARG HG3 H 1 1.67 0.02 . 1 . . . . . . . . 5750 1 20 . 1 1 4 4 ARG HD2 H 1 3.22 0.02 . 1 . . . . . . . . 5750 1 21 . 1 1 4 4 ARG HD3 H 1 3.22 0.02 . 1 . . . . . . . . 5750 1 22 . 1 1 4 4 ARG C C 13 176.23 0.20 . 1 . . . . . . . . 5750 1 23 . 1 1 4 4 ARG CA C 13 56.13 0.20 . 1 . . . . . . . . 5750 1 24 . 1 1 4 4 ARG CB C 13 30.65 0.20 . 1 . . . . . . . . 5750 1 25 . 1 1 4 4 ARG CG C 13 26.84 0.20 . 1 . . . . . . . . 5750 1 26 . 1 1 4 4 ARG CD C 13 43.06 0.20 . 1 . . . . . . . . 5750 1 27 . 1 1 4 4 ARG N N 15 121.40 0.10 . 1 . . . . . . . . 5750 1 28 . 1 1 5 5 ARG H H 1 8.51 0.02 . 1 . . . . . . . . 5750 1 29 . 1 1 5 5 ARG HA H 1 4.44 0.02 . 1 . . . . . . . . 5750 1 30 . 1 1 5 5 ARG HB2 H 1 1.90 0.02 . 2 . . . . . . . . 5750 1 31 . 1 1 5 5 ARG HB3 H 1 1.79 0.02 . 2 . . . . . . . . 5750 1 32 . 1 1 5 5 ARG HG2 H 1 1.68 0.02 . 1 . . . . . . . . 5750 1 33 . 1 1 5 5 ARG HG3 H 1 1.68 0.02 . 1 . . . . . . . . 5750 1 34 . 1 1 5 5 ARG HD2 H 1 3.25 0.02 . 1 . . . . . . . . 5750 1 35 . 1 1 5 5 ARG HD3 H 1 3.25 0.02 . 1 . . . . . . . . 5750 1 36 . 1 1 5 5 ARG C C 13 176.39 0.20 . 1 . . . . . . . . 5750 1 37 . 1 1 5 5 ARG CA C 13 55.80 0.20 . 1 . . . . . . . . 5750 1 38 . 1 1 5 5 ARG CB C 13 30.51 0.20 . 1 . . . . . . . . 5750 1 39 . 1 1 5 5 ARG CG C 13 27.20 0.20 . 1 . . . . . . . . 5750 1 40 . 1 1 5 5 ARG CD C 13 43.13 0.20 . 1 . . . . . . . . 5750 1 41 . 1 1 5 5 ARG N N 15 123.17 0.10 . 1 . . . . . . . . 5750 1 42 . 1 1 6 6 GLY H H 1 8.41 0.02 . 1 . . . . . . . . 5750 1 43 . 1 1 6 6 GLY HA2 H 1 4.19 0.02 . 2 . . . . . . . . 5750 1 44 . 1 1 6 6 GLY HA3 H 1 4.08 0.02 . 2 . . . . . . . . 5750 1 45 . 1 1 6 6 GLY CA C 13 44.24 0.20 . 1 . . . . . . . . 5750 1 46 . 1 1 6 6 GLY N N 15 110.61 0.10 . 1 . . . . . . . . 5750 1 47 . 1 1 7 7 PRO C C 13 177.36 0.20 . 1 . . . . . . . . 5750 1 48 . 1 1 8 8 ARG H H 1 8.59 0.02 . 1 . . . . . . . . 5750 1 49 . 1 1 8 8 ARG HA H 1 4.34 0.02 . 1 . . . . . . . . 5750 1 50 . 1 1 8 8 ARG HB2 H 1 1.90 0.02 . 2 . . . . . . . . 5750 1 51 . 1 1 8 8 ARG HB3 H 1 1.80 0.02 . 2 . . . . . . . . 5750 1 52 . 1 1 8 8 ARG HG2 H 1 1.68 0.02 . 1 . . . . . . . . 5750 1 53 . 1 1 8 8 ARG HG3 H 1 1.68 0.02 . 1 . . . . . . . . 5750 1 54 . 1 1 8 8 ARG HD2 H 1 3.23 0.02 . 1 . . . . . . . . 5750 1 55 . 1 1 8 8 ARG HD3 H 1 3.23 0.02 . 1 . . . . . . . . 5750 1 56 . 1 1 8 8 ARG C C 13 176.53 0.20 . 1 . . . . . . . . 5750 1 57 . 1 1 8 8 ARG CA C 13 55.97 0.20 . 1 . . . . . . . . 5750 1 58 . 1 1 8 8 ARG CB C 13 30.79 0.20 . 1 . . . . . . . . 5750 1 59 . 1 1 8 8 ARG CG C 13 27.05 0.20 . 1 . . . . . . . . 5750 1 60 . 1 1 8 8 ARG CD C 13 43.13 0.20 . 1 . . . . . . . . 5750 1 61 . 1 1 8 8 ARG N N 15 121.13 0.10 . 1 . . . . . . . . 5750 1 62 . 1 1 9 9 SER H H 1 8.34 0.02 . 1 . . . . . . . . 5750 1 63 . 1 1 9 9 SER HA H 1 4.45 0.02 . 1 . . . . . . . . 5750 1 64 . 1 1 9 9 SER HB2 H 1 3.91 0.02 . 2 . . . . . . . . 5750 1 65 . 1 1 9 9 SER HB3 H 1 3.85 0.02 . 2 . . . . . . . . 5750 1 66 . 1 1 9 9 SER C C 13 174.55 0.20 . 1 . . . . . . . . 5750 1 67 . 1 1 9 9 SER CA C 13 57.99 0.20 . 1 . . . . . . . . 5750 1 68 . 1 1 9 9 SER CB C 13 63.34 0.20 . 1 . . . . . . . . 5750 1 69 . 1 1 9 9 SER N N 15 116.83 0.10 . 1 . . . . . . . . 5750 1 70 . 1 1 10 10 LEU H H 1 8.39 0.02 . 1 . . . . . . . . 5750 1 71 . 1 1 10 10 LEU HA H 1 4.40 0.02 . 1 . . . . . . . . 5750 1 72 . 1 1 10 10 LEU HB2 H 1 1.67 0.02 . 2 . . . . . . . . 5750 1 73 . 1 1 10 10 LEU HB3 H 1 1.60 0.02 . 2 . . . . . . . . 5750 1 74 . 1 1 10 10 LEU HG H 1 0.95 0.02 . 1 . . . . . . . . 5750 1 75 . 1 1 10 10 LEU HD11 H 1 0.89 0.02 . 2 . . . . . . . . 5750 1 76 . 1 1 10 10 LEU HD12 H 1 0.89 0.02 . 2 . . . . . . . . 5750 1 77 . 1 1 10 10 LEU HD13 H 1 0.89 0.02 . 2 . . . . . . . . 5750 1 78 . 1 1 10 10 LEU HD21 H 1 0.91 0.02 . 2 . . . . . . . . 5750 1 79 . 1 1 10 10 LEU HD22 H 1 0.91 0.02 . 2 . . . . . . . . 5750 1 80 . 1 1 10 10 LEU HD23 H 1 0.91 0.02 . 2 . . . . . . . . 5750 1 81 . 1 1 10 10 LEU C C 13 177.29 0.20 . 1 . . . . . . . . 5750 1 82 . 1 1 10 10 LEU CA C 13 55.18 0.20 . 1 . . . . . . . . 5750 1 83 . 1 1 10 10 LEU CB C 13 42.06 0.20 . 1 . . . . . . . . 5750 1 84 . 1 1 10 10 LEU CG C 13 24.65 0.20 . 1 . . . . . . . . 5750 1 85 . 1 1 10 10 LEU CD1 C 13 23.40 0.20 . 2 . . . . . . . . 5750 1 86 . 1 1 10 10 LEU CD2 C 13 24.65 0.20 . 2 . . . . . . . . 5750 1 87 . 1 1 10 10 LEU N N 15 124.64 0.10 . 1 . . . . . . . . 5750 1 88 . 1 1 11 11 ARG H H 1 8.34 0.02 . 1 . . . . . . . . 5750 1 89 . 1 1 11 11 ARG HA H 1 4.36 0.02 . 1 . . . . . . . . 5750 1 90 . 1 1 11 11 ARG HB2 H 1 1.90 0.02 . 2 . . . . . . . . 5750 1 91 . 1 1 11 11 ARG HB3 H 1 1.81 0.02 . 2 . . . . . . . . 5750 1 92 . 1 1 11 11 ARG HG2 H 1 1.70 0.02 . 2 . . . . . . . . 5750 1 93 . 1 1 11 11 ARG HG3 H 1 1.66 0.02 . 2 . . . . . . . . 5750 1 94 . 1 1 11 11 ARG HD2 H 1 3.23 0.02 . 1 . . . . . . . . 5750 1 95 . 1 1 11 11 ARG HD3 H 1 3.23 0.02 . 1 . . . . . . . . 5750 1 96 . 1 1 11 11 ARG C C 13 176.78 0.20 . 1 . . . . . . . . 5750 1 97 . 1 1 11 11 ARG CA C 13 56.16 0.20 . 1 . . . . . . . . 5750 1 98 . 1 1 11 11 ARG CB C 13 30.52 0.20 . 1 . . . . . . . . 5750 1 99 . 1 1 11 11 ARG CG C 13 30.58 0.20 . 1 . . . . . . . . 5750 1 100 . 1 1 11 11 ARG CD C 13 42.97 0.20 . 1 . . . . . . . . 5750 1 101 . 1 1 11 11 ARG N N 15 121.33 0.10 . 1 . . . . . . . . 5750 1 102 . 1 1 12 12 GLY H H 1 8.48 0.02 . 1 . . . . . . . . 5750 1 103 . 1 1 12 12 GLY HA2 H 1 3.98 0.02 . 1 . . . . . . . . 5750 1 104 . 1 1 12 12 GLY HA3 H 1 3.98 0.02 . 1 . . . . . . . . 5750 1 105 . 1 1 12 12 GLY C C 13 174.22 0.20 . 1 . . . . . . . . 5750 1 106 . 1 1 12 12 GLY CA C 13 44.95 0.20 . 1 . . . . . . . . 5750 1 107 . 1 1 12 12 GLY N N 15 110.36 0.10 . 1 . . . . . . . . 5750 1 108 . 1 1 13 13 ARG H H 1 8.30 0.02 . 1 . . . . . . . . 5750 1 109 . 1 1 13 13 ARG HA H 1 4.34 0.02 . 1 . . . . . . . . 5750 1 110 . 1 1 13 13 ARG HB2 H 1 1.90 0.02 . 2 . . . . . . . . 5750 1 111 . 1 1 13 13 ARG HB3 H 1 1.80 0.02 . 2 . . . . . . . . 5750 1 112 . 1 1 13 13 ARG HG2 H 1 1.68 0.02 . 2 . . . . . . . . 5750 1 113 . 1 1 13 13 ARG HG3 H 1 1.64 0.02 . 2 . . . . . . . . 5750 1 114 . 1 1 13 13 ARG HD2 H 1 3.22 0.02 . 1 . . . . . . . . 5750 1 115 . 1 1 13 13 ARG HD3 H 1 3.22 0.02 . 1 . . . . . . . . 5750 1 116 . 1 1 13 13 ARG C C 13 176.12 0.20 . 1 . . . . . . . . 5750 1 117 . 1 1 13 13 ARG CA C 13 56.19 0.20 . 1 . . . . . . . . 5750 1 118 . 1 1 13 13 ARG CB C 13 30.77 0.20 . 1 . . . . . . . . 5750 1 119 . 1 1 13 13 ARG CG C 13 27.21 0.20 . 1 . . . . . . . . 5750 1 120 . 1 1 13 13 ARG CD C 13 42.99 0.20 . 1 . . . . . . . . 5750 1 121 . 1 1 13 13 ARG N N 15 120.69 0.10 . 1 . . . . . . . . 5750 1 122 . 1 1 14 14 ASP H H 1 8.43 0.02 . 1 . . . . . . . . 5750 1 123 . 1 1 14 14 ASP HA H 1 4.61 0.02 . 1 . . . . . . . . 5750 1 124 . 1 1 14 14 ASP HB2 H 1 2.71 0.02 . 2 . . . . . . . . 5750 1 125 . 1 1 14 14 ASP HB3 H 1 2.60 0.02 . 2 . . . . . . . . 5750 1 126 . 1 1 14 14 ASP C C 13 175.44 0.20 . 1 . . . . . . . . 5750 1 127 . 1 1 14 14 ASP CA C 13 53.78 0.20 . 1 . . . . . . . . 5750 1 128 . 1 1 14 14 ASP CB C 13 41.02 0.20 . 1 . . . . . . . . 5750 1 129 . 1 1 14 14 ASP N N 15 121.00 0.10 . 1 . . . . . . . . 5750 1 130 . 1 1 15 15 ALA H H 1 8.15 0.02 . 1 . . . . . . . . 5750 1 131 . 1 1 15 15 ALA HA H 1 4.59 0.02 . 1 . . . . . . . . 5750 1 132 . 1 1 15 15 ALA HB1 H 1 1.35 0.02 . 1 . . . . . . . . 5750 1 133 . 1 1 15 15 ALA HB2 H 1 1.35 0.02 . 1 . . . . . . . . 5750 1 134 . 1 1 15 15 ALA HB3 H 1 1.35 0.02 . 1 . . . . . . . . 5750 1 135 . 1 1 15 15 ALA CA C 13 50.19 0.20 . 1 . . . . . . . . 5750 1 136 . 1 1 15 15 ALA CB C 13 17.97 0.20 . 1 . . . . . . . . 5750 1 137 . 1 1 15 15 ALA N N 15 125.23 0.10 . 1 . . . . . . . . 5750 1 138 . 1 1 16 16 PRO HA H 1 4.42 0.02 . 1 . . . . . . . . 5750 1 139 . 1 1 16 16 PRO HD2 H 1 3.74 0.02 . 2 . . . . . . . . 5750 1 140 . 1 1 16 16 PRO HD3 H 1 3.54 0.02 . 2 . . . . . . . . 5750 1 141 . 1 1 17 17 ALA H H 1 8.40 0.02 . 1 . . . . . . . . 5750 1 142 . 1 1 17 17 ALA HA H 1 4.52 0.02 . 1 . . . . . . . . 5750 1 143 . 1 1 17 17 ALA HB1 H 1 1.32 0.02 . 1 . . . . . . . . 5750 1 144 . 1 1 17 17 ALA HB2 H 1 1.32 0.02 . 1 . . . . . . . . 5750 1 145 . 1 1 17 17 ALA HB3 H 1 1.32 0.02 . 1 . . . . . . . . 5750 1 146 . 1 1 17 17 ALA N N 15 125.66 0.10 . 1 . . . . . . . . 5750 1 147 . 1 1 18 18 PRO C C 13 176.50 0.20 . 1 . . . . . . . . 5750 1 148 . 1 1 19 19 THR H H 1 7.67 0.02 . 1 . . . . . . . . 5750 1 149 . 1 1 19 19 THR HA H 1 4.55 0.02 . 1 . . . . . . . . 5750 1 150 . 1 1 19 19 THR HB H 1 4.09 0.02 . 1 . . . . . . . . 5750 1 151 . 1 1 19 19 THR HG21 H 1 1.23 0.02 . 1 . . . . . . . . 5750 1 152 . 1 1 19 19 THR HG22 H 1 1.23 0.02 . 1 . . . . . . . . 5750 1 153 . 1 1 19 19 THR HG23 H 1 1.23 0.02 . 1 . . . . . . . . 5750 1 154 . 1 1 19 19 THR CA C 13 58.79 0.20 . 1 . . . . . . . . 5750 1 155 . 1 1 19 19 THR CB C 13 69.57 0.20 . 1 . . . . . . . . 5750 1 156 . 1 1 19 19 THR N N 15 115.97 0.10 . 1 . . . . . . . . 5750 1 157 . 1 1 20 20 PRO HA H 1 4.44 0.02 . 1 . . . . . . . . 5750 1 158 . 1 1 20 20 PRO HB2 H 1 2.32 0.02 . 2 . . . . . . . . 5750 1 159 . 1 1 20 20 PRO HB3 H 1 1.92 0.02 . 2 . . . . . . . . 5750 1 160 . 1 1 20 20 PRO HG2 H 1 2.04 0.02 . 1 . . . . . . . . 5750 1 161 . 1 1 20 20 PRO HG3 H 1 2.04 0.02 . 1 . . . . . . . . 5750 1 162 . 1 1 20 20 PRO HD2 H 1 3.69 0.02 . 1 . . . . . . . . 5750 1 163 . 1 1 20 20 PRO HD3 H 1 3.69 0.02 . 1 . . . . . . . . 5750 1 164 . 1 1 20 20 PRO C C 13 176.73 0.20 . 1 . . . . . . . . 5750 1 165 . 1 1 20 20 PRO CA C 13 62.88 0.20 . 1 . . . . . . . . 5750 1 166 . 1 1 20 20 PRO CB C 13 31.96 0.20 . 1 . . . . . . . . 5750 1 167 . 1 1 20 20 PRO CG C 13 27.14 0.20 . 1 . . . . . . . . 5750 1 168 . 1 1 20 20 PRO CD C 13 50.76 0.20 . 1 . . . . . . . . 5750 1 169 . 1 1 21 21 CYS H H 1 8.24 0.02 . 1 . . . . . . . . 5750 1 170 . 1 1 21 21 CYS HA H 1 5.18 0.02 . 1 . . . . . . . . 5750 1 171 . 1 1 21 21 CYS HB2 H 1 2.62 0.02 . 1 . . . . . . . . 5750 1 172 . 1 1 21 21 CYS HB3 H 1 3.42 0.02 . 1 . . . . . . . . 5750 1 173 . 1 1 21 21 CYS C C 13 175.84 0.20 . 1 . . . . . . . . 5750 1 174 . 1 1 21 21 CYS CA C 13 52.08 0.20 . 1 . . . . . . . . 5750 1 175 . 1 1 21 21 CYS CB C 13 40.08 0.20 . 1 . . . . . . . . 5750 1 176 . 1 1 21 21 CYS N N 15 118.33 0.10 . 1 . . . . . . . . 5750 1 177 . 1 1 22 22 VAL H H 1 8.86 0.02 . 1 . . . . . . . . 5750 1 178 . 1 1 22 22 VAL HA H 1 4.48 0.02 . 1 . . . . . . . . 5750 1 179 . 1 1 22 22 VAL HB H 1 2.53 0.02 . 1 . . . . . . . . 5750 1 180 . 1 1 22 22 VAL HG11 H 1 1.11 0.02 . 1 . . . . . . . . 5750 1 181 . 1 1 22 22 VAL HG12 H 1 1.11 0.02 . 1 . . . . . . . . 5750 1 182 . 1 1 22 22 VAL HG13 H 1 1.11 0.02 . 1 . . . . . . . . 5750 1 183 . 1 1 22 22 VAL HG21 H 1 0.88 0.02 . 1 . . . . . . . . 5750 1 184 . 1 1 22 22 VAL HG22 H 1 0.88 0.02 . 1 . . . . . . . . 5750 1 185 . 1 1 22 22 VAL HG23 H 1 0.88 0.02 . 1 . . . . . . . . 5750 1 186 . 1 1 22 22 VAL CA C 13 61.12 0.20 . 1 . . . . . . . . 5750 1 187 . 1 1 22 22 VAL CB C 13 29.11 0.20 . 1 . . . . . . . . 5750 1 188 . 1 1 22 22 VAL CG1 C 13 21.21 0.20 . 1 . . . . . . . . 5750 1 189 . 1 1 22 22 VAL CG2 C 13 17.66 0.20 . 1 . . . . . . . . 5750 1 190 . 1 1 22 22 VAL N N 15 118.37 0.10 . 1 . . . . . . . . 5750 1 191 . 1 1 23 23 PRO HA H 1 4.33 0.02 . 1 . . . . . . . . 5750 1 192 . 1 1 23 23 PRO HB2 H 1 2.97 0.02 . 2 . . . . . . . . 5750 1 193 . 1 1 23 23 PRO HB3 H 1 3.71 0.02 . 2 . . . . . . . . 5750 1 194 . 1 1 23 23 PRO HG2 H 1 2.39 0.02 . 2 . . . . . . . . 5750 1 195 . 1 1 23 23 PRO HG3 H 1 2.16 0.02 . 2 . . . . . . . . 5750 1 196 . 1 1 23 23 PRO HD2 H 1 3.90 0.02 . 2 . . . . . . . . 5750 1 197 . 1 1 23 23 PRO HD3 H 1 3.71 0.02 . 2 . . . . . . . . 5750 1 198 . 1 1 23 23 PRO C C 13 177.02 0.20 . 1 . . . . . . . . 5750 1 199 . 1 1 23 23 PRO CA C 13 65.47 0.20 . 1 . . . . . . . . 5750 1 200 . 1 1 23 23 PRO CB C 13 31.22 0.20 . 1 . . . . . . . . 5750 1 201 . 1 1 23 23 PRO CG C 13 27.34 0.20 . 1 . . . . . . . . 5750 1 202 . 1 1 23 23 PRO CD C 13 50.79 0.20 . 1 . . . . . . . . 5750 1 203 . 1 1 24 24 ALA H H 1 8.19 0.02 . 1 . . . . . . . . 5750 1 204 . 1 1 24 24 ALA HA H 1 4.21 0.02 . 1 . . . . . . . . 5750 1 205 . 1 1 24 24 ALA HB1 H 1 1.57 0.02 . 1 . . . . . . . . 5750 1 206 . 1 1 24 24 ALA HB2 H 1 1.57 0.02 . 1 . . . . . . . . 5750 1 207 . 1 1 24 24 ALA HB3 H 1 1.57 0.02 . 1 . . . . . . . . 5750 1 208 . 1 1 24 24 ALA C C 13 177.44 0.20 . 1 . . . . . . . . 5750 1 209 . 1 1 24 24 ALA CA C 13 53.53 0.20 . 1 . . . . . . . . 5750 1 210 . 1 1 24 24 ALA CB C 13 18.39 0.20 . 1 . . . . . . . . 5750 1 211 . 1 1 24 24 ALA N N 15 117.09 0.10 . 1 . . . . . . . . 5750 1 212 . 1 1 25 25 GLU H H 1 8.58 0.02 . 1 . . . . . . . . 5750 1 213 . 1 1 25 25 GLU HA H 1 5.01 0.02 . 1 . . . . . . . . 5750 1 214 . 1 1 25 25 GLU HB2 H 1 2.04 0.02 . 1 . . . . . . . . 5750 1 215 . 1 1 25 25 GLU HB3 H 1 2.04 0.02 . 1 . . . . . . . . 5750 1 216 . 1 1 25 25 GLU HG2 H 1 2.15 0.02 . 2 . . . . . . . . 5750 1 217 . 1 1 25 25 GLU HG3 H 1 1.91 0.02 . 2 . . . . . . . . 5750 1 218 . 1 1 25 25 GLU C C 13 175.24 0.20 . 1 . . . . . . . . 5750 1 219 . 1 1 25 25 GLU CA C 13 56.03 0.20 . 1 . . . . . . . . 5750 1 220 . 1 1 25 25 GLU CB C 13 32.33 0.20 . 1 . . . . . . . . 5750 1 221 . 1 1 25 25 GLU CG C 13 36.59 0.20 . 1 . . . . . . . . 5750 1 222 . 1 1 25 25 GLU N N 15 119.28 0.10 . 1 . . . . . . . . 5750 1 223 . 1 1 26 26 CYS H H 1 9.45 0.02 . 1 . . . . . . . . 5750 1 224 . 1 1 26 26 CYS HA H 1 5.03 0.02 . 1 . . . . . . . . 5750 1 225 . 1 1 26 26 CYS HB2 H 1 2.85 0.02 . 1 . . . . . . . . 5750 1 226 . 1 1 26 26 CYS HB3 H 1 3.00 0.02 . 1 . . . . . . . . 5750 1 227 . 1 1 26 26 CYS C C 13 173.01 0.20 . 1 . . . . . . . . 5750 1 228 . 1 1 26 26 CYS CA C 13 57.57 0.20 . 1 . . . . . . . . 5750 1 229 . 1 1 26 26 CYS CB C 13 42.25 0.20 . 1 . . . . . . . . 5750 1 230 . 1 1 26 26 CYS N N 15 116.73 0.10 . 1 . . . . . . . . 5750 1 231 . 1 1 27 27 PHE H H 1 9.26 0.02 . 1 . . . . . . . . 5750 1 232 . 1 1 27 27 PHE HA H 1 4.20 0.02 . 1 . . . . . . . . 5750 1 233 . 1 1 27 27 PHE HB2 H 1 3.04 0.02 . 1 . . . . . . . . 5750 1 234 . 1 1 27 27 PHE HB3 H 1 3.04 0.02 . 1 . . . . . . . . 5750 1 235 . 1 1 27 27 PHE HD1 H 1 7.09 0.02 . 1 . . . . . . . . 5750 1 236 . 1 1 27 27 PHE HD2 H 1 7.09 0.02 . 1 . . . . . . . . 5750 1 237 . 1 1 27 27 PHE HE1 H 1 7.22 0.02 . 1 . . . . . . . . 5750 1 238 . 1 1 27 27 PHE HE2 H 1 7.22 0.02 . 1 . . . . . . . . 5750 1 239 . 1 1 27 27 PHE C C 13 173.73 0.20 . 1 . . . . . . . . 5750 1 240 . 1 1 27 27 PHE CA C 13 59.80 0.20 . 1 . . . . . . . . 5750 1 241 . 1 1 27 27 PHE CB C 13 39.28 0.20 . 1 . . . . . . . . 5750 1 242 . 1 1 27 27 PHE N N 15 125.33 0.10 . 1 . . . . . . . . 5750 1 243 . 1 1 28 28 ASP H H 1 7.54 0.02 . 1 . . . . . . . . 5750 1 244 . 1 1 28 28 ASP HA H 1 4.64 0.02 . 1 . . . . . . . . 5750 1 245 . 1 1 28 28 ASP HB2 H 1 2.41 0.02 . 1 . . . . . . . . 5750 1 246 . 1 1 28 28 ASP HB3 H 1 2.71 0.02 . 1 . . . . . . . . 5750 1 247 . 1 1 28 28 ASP C C 13 176.32 0.20 . 1 . . . . . . . . 5750 1 248 . 1 1 28 28 ASP CA C 13 52.91 0.20 . 1 . . . . . . . . 5750 1 249 . 1 1 28 28 ASP CB C 13 43.17 0.20 . 1 . . . . . . . . 5750 1 250 . 1 1 28 28 ASP N N 15 129.52 0.10 . 1 . . . . . . . . 5750 1 251 . 1 1 29 29 LEU H H 1 8.62 0.02 . 1 . . . . . . . . 5750 1 252 . 1 1 29 29 LEU HA H 1 3.88 0.02 . 1 . . . . . . . . 5750 1 253 . 1 1 29 29 LEU HB2 H 1 1.79 0.02 . 1 . . . . . . . . 5750 1 254 . 1 1 29 29 LEU HB3 H 1 1.67 0.02 . 1 . . . . . . . . 5750 1 255 . 1 1 29 29 LEU HG H 1 1.88 0.02 . 1 . . . . . . . . 5750 1 256 . 1 1 29 29 LEU HD11 H 1 1.06 0.02 . 1 . . . . . . . . 5750 1 257 . 1 1 29 29 LEU HD12 H 1 1.06 0.02 . 1 . . . . . . . . 5750 1 258 . 1 1 29 29 LEU HD13 H 1 1.06 0.02 . 1 . . . . . . . . 5750 1 259 . 1 1 29 29 LEU HD21 H 1 1.06 0.02 . 1 . . . . . . . . 5750 1 260 . 1 1 29 29 LEU HD22 H 1 1.06 0.02 . 1 . . . . . . . . 5750 1 261 . 1 1 29 29 LEU HD23 H 1 1.06 0.02 . 1 . . . . . . . . 5750 1 262 . 1 1 29 29 LEU C C 13 177.72 0.20 . 1 . . . . . . . . 5750 1 263 . 1 1 29 29 LEU CA C 13 56.92 0.20 . 1 . . . . . . . . 5750 1 264 . 1 1 29 29 LEU CB C 13 42.10 0.20 . 1 . . . . . . . . 5750 1 265 . 1 1 29 29 LEU CG C 13 27.42 0.20 . 1 . . . . . . . . 5750 1 266 . 1 1 29 29 LEU CD1 C 13 24.93 0.20 . 1 . . . . . . . . 5750 1 267 . 1 1 29 29 LEU CD2 C 13 23.60 0.20 . 1 . . . . . . . . 5750 1 268 . 1 1 29 29 LEU N N 15 125.99 0.10 . 1 . . . . . . . . 5750 1 269 . 1 1 30 30 LEU H H 1 8.41 0.02 . 1 . . . . . . . . 5750 1 270 . 1 1 30 30 LEU HA H 1 4.26 0.02 . 1 . . . . . . . . 5750 1 271 . 1 1 30 30 LEU HB2 H 1 1.89 0.02 . 2 . . . . . . . . 5750 1 272 . 1 1 30 30 LEU HB3 H 1 1.69 0.02 . 2 . . . . . . . . 5750 1 273 . 1 1 30 30 LEU HG H 1 1.62 0.02 . 1 . . . . . . . . 5750 1 274 . 1 1 30 30 LEU HD11 H 1 0.94 0.02 . 1 . . . . . . . . 5750 1 275 . 1 1 30 30 LEU HD12 H 1 0.94 0.02 . 1 . . . . . . . . 5750 1 276 . 1 1 30 30 LEU HD13 H 1 0.94 0.02 . 1 . . . . . . . . 5750 1 277 . 1 1 30 30 LEU HD21 H 1 0.90 0.02 . 1 . . . . . . . . 5750 1 278 . 1 1 30 30 LEU HD22 H 1 0.90 0.02 . 1 . . . . . . . . 5750 1 279 . 1 1 30 30 LEU HD23 H 1 0.90 0.02 . 1 . . . . . . . . 5750 1 280 . 1 1 30 30 LEU C C 13 179.14 0.20 . 1 . . . . . . . . 5750 1 281 . 1 1 30 30 LEU CA C 13 57.29 0.20 . 1 . . . . . . . . 5750 1 282 . 1 1 30 30 LEU CB C 13 41.09 0.20 . 1 . . . . . . . . 5750 1 283 . 1 1 30 30 LEU CG C 13 27.39 0.20 . 1 . . . . . . . . 5750 1 284 . 1 1 30 30 LEU CD1 C 13 24.26 0.20 . 1 . . . . . . . . 5750 1 285 . 1 1 30 30 LEU CD2 C 13 23.63 0.20 . 1 . . . . . . . . 5750 1 286 . 1 1 30 30 LEU N N 15 118.99 0.10 . 1 . . . . . . . . 5750 1 287 . 1 1 31 31 VAL H H 1 7.25 0.02 . 1 . . . . . . . . 5750 1 288 . 1 1 31 31 VAL HA H 1 4.26 0.02 . 1 . . . . . . . . 5750 1 289 . 1 1 31 31 VAL HB H 1 2.09 0.02 . 1 . . . . . . . . 5750 1 290 . 1 1 31 31 VAL HG11 H 1 0.78 0.02 . 1 . . . . . . . . 5750 1 291 . 1 1 31 31 VAL HG12 H 1 0.78 0.02 . 1 . . . . . . . . 5750 1 292 . 1 1 31 31 VAL HG13 H 1 0.78 0.02 . 1 . . . . . . . . 5750 1 293 . 1 1 31 31 VAL HG21 H 1 0.45 0.02 . 1 . . . . . . . . 5750 1 294 . 1 1 31 31 VAL HG22 H 1 0.45 0.02 . 1 . . . . . . . . 5750 1 295 . 1 1 31 31 VAL HG23 H 1 0.45 0.02 . 1 . . . . . . . . 5750 1 296 . 1 1 31 31 VAL C C 13 175.31 0.20 . 1 . . . . . . . . 5750 1 297 . 1 1 31 31 VAL CA C 13 60.90 0.20 . 1 . . . . . . . . 5750 1 298 . 1 1 31 31 VAL CB C 13 31.81 0.20 . 1 . . . . . . . . 5750 1 299 . 1 1 31 31 VAL CG1 C 13 21.11 0.20 . 1 . . . . . . . . 5750 1 300 . 1 1 31 31 VAL CG2 C 13 18.17 0.20 . 1 . . . . . . . . 5750 1 301 . 1 1 31 31 VAL N N 15 109.54 0.10 . 1 . . . . . . . . 5750 1 302 . 1 1 32 32 ARG H H 1 7.95 0.02 . 1 . . . . . . . . 5750 1 303 . 1 1 32 32 ARG HA H 1 3.34 0.02 . 1 . . . . . . . . 5750 1 304 . 1 1 32 32 ARG HB2 H 1 1.54 0.02 . 1 . . . . . . . . 5750 1 305 . 1 1 32 32 ARG HB3 H 1 1.54 0.02 . 1 . . . . . . . . 5750 1 306 . 1 1 32 32 ARG HG2 H 1 2.08 0.02 . 1 . . . . . . . . 5750 1 307 . 1 1 32 32 ARG HG3 H 1 2.08 0.02 . 1 . . . . . . . . 5750 1 308 . 1 1 32 32 ARG HD2 H 1 3.26 0.02 . 1 . . . . . . . . 5750 1 309 . 1 1 32 32 ARG HD3 H 1 3.26 0.02 . 1 . . . . . . . . 5750 1 310 . 1 1 32 32 ARG C C 13 174.93 0.20 . 1 . . . . . . . . 5750 1 311 . 1 1 32 32 ARG CA C 13 56.56 0.20 . 1 . . . . . . . . 5750 1 312 . 1 1 32 32 ARG CB C 13 27.27 0.20 . 1 . . . . . . . . 5750 1 313 . 1 1 32 32 ARG CG C 13 25.78 0.20 . 1 . . . . . . . . 5750 1 314 . 1 1 32 32 ARG CD C 13 43.11 0.20 . 1 . . . . . . . . 5750 1 315 . 1 1 32 32 ARG N N 15 117.00 0.10 . 1 . . . . . . . . 5750 1 316 . 1 1 33 33 HIS H H 1 6.80 0.02 . 1 . . . . . . . . 5750 1 317 . 1 1 33 33 HIS HA H 1 4.10 0.02 . 1 . . . . . . . . 5750 1 318 . 1 1 33 33 HIS HB2 H 1 3.24 0.02 . 1 . . . . . . . . 5750 1 319 . 1 1 33 33 HIS HB3 H 1 3.42 0.02 . 1 . . . . . . . . 5750 1 320 . 1 1 33 33 HIS HD2 H 1 7.22 0.02 . 1 . . . . . . . . 5750 1 321 . 1 1 33 33 HIS HE1 H 1 8.50 0.02 . 1 . . . . . . . . 5750 1 322 . 1 1 33 33 HIS C C 13 173.15 0.20 . 1 . . . . . . . . 5750 1 323 . 1 1 33 33 HIS CA C 13 54.54 0.20 . 1 . . . . . . . . 5750 1 324 . 1 1 33 33 HIS CB C 13 30.86 0.20 . 1 . . . . . . . . 5750 1 325 . 1 1 33 33 HIS N N 15 110.43 0.10 . 1 . . . . . . . . 5750 1 326 . 1 1 34 34 CYS H H 1 9.09 0.02 . 1 . . . . . . . . 5750 1 327 . 1 1 34 34 CYS HA H 1 5.04 0.02 . 1 . . . . . . . . 5750 1 328 . 1 1 34 34 CYS HB2 H 1 3.18 0.02 . 1 . . . . . . . . 5750 1 329 . 1 1 34 34 CYS HB3 H 1 3.18 0.02 . 1 . . . . . . . . 5750 1 330 . 1 1 34 34 CYS C C 13 174.98 0.20 . 1 . . . . . . . . 5750 1 331 . 1 1 34 34 CYS CA C 13 57.43 0.20 . 1 . . . . . . . . 5750 1 332 . 1 1 34 34 CYS CB C 13 43.13 0.20 . 1 . . . . . . . . 5750 1 333 . 1 1 34 34 CYS N N 15 120.64 0.10 . 1 . . . . . . . . 5750 1 334 . 1 1 35 35 VAL H H 1 9.41 0.02 . 1 . . . . . . . . 5750 1 335 . 1 1 35 35 VAL HA H 1 4.70 0.02 . 1 . . . . . . . . 5750 1 336 . 1 1 35 35 VAL HB H 1 2.27 0.02 . 1 . . . . . . . . 5750 1 337 . 1 1 35 35 VAL HG11 H 1 0.88 0.02 . 1 . . . . . . . . 5750 1 338 . 1 1 35 35 VAL HG12 H 1 0.88 0.02 . 1 . . . . . . . . 5750 1 339 . 1 1 35 35 VAL HG13 H 1 0.88 0.02 . 1 . . . . . . . . 5750 1 340 . 1 1 35 35 VAL HG21 H 1 0.87 0.02 . 1 . . . . . . . . 5750 1 341 . 1 1 35 35 VAL HG22 H 1 0.87 0.02 . 1 . . . . . . . . 5750 1 342 . 1 1 35 35 VAL HG23 H 1 0.87 0.02 . 1 . . . . . . . . 5750 1 343 . 1 1 35 35 VAL C C 13 174.52 0.20 . 1 . . . . . . . . 5750 1 344 . 1 1 35 35 VAL CA C 13 59.24 0.20 . 1 . . . . . . . . 5750 1 345 . 1 1 35 35 VAL CB C 13 36.74 0.20 . 1 . . . . . . . . 5750 1 346 . 1 1 35 35 VAL CG1 C 13 21.54 0.20 . 1 . . . . . . . . 5750 1 347 . 1 1 35 35 VAL CG2 C 13 18.68 0.20 . 1 . . . . . . . . 5750 1 348 . 1 1 35 35 VAL N N 15 119.59 0.10 . 1 . . . . . . . . 5750 1 349 . 1 1 36 36 ALA H H 1 8.76 0.02 . 1 . . . . . . . . 5750 1 350 . 1 1 36 36 ALA HA H 1 4.40 0.02 . 1 . . . . . . . . 5750 1 351 . 1 1 36 36 ALA HB1 H 1 1.51 0.02 . 1 . . . . . . . . 5750 1 352 . 1 1 36 36 ALA HB2 H 1 1.51 0.02 . 1 . . . . . . . . 5750 1 353 . 1 1 36 36 ALA HB3 H 1 1.51 0.02 . 1 . . . . . . . . 5750 1 354 . 1 1 36 36 ALA C C 13 179.55 0.20 . 1 . . . . . . . . 5750 1 355 . 1 1 36 36 ALA CA C 13 53.49 0.20 . 1 . . . . . . . . 5750 1 356 . 1 1 36 36 ALA CB C 13 17.90 0.20 . 1 . . . . . . . . 5750 1 357 . 1 1 36 36 ALA N N 15 125.28 0.10 . 1 . . . . . . . . 5750 1 358 . 1 1 37 37 CYS H H 1 8.41 0.02 . 1 . . . . . . . . 5750 1 359 . 1 1 37 37 CYS HA H 1 4.30 0.02 . 1 . . . . . . . . 5750 1 360 . 1 1 37 37 CYS HB2 H 1 3.02 0.02 . 1 . . . . . . . . 5750 1 361 . 1 1 37 37 CYS HB3 H 1 3.24 0.02 . 1 . . . . . . . . 5750 1 362 . 1 1 37 37 CYS C C 13 176.25 0.20 . 1 . . . . . . . . 5750 1 363 . 1 1 37 37 CYS CA C 13 59.64 0.20 . 1 . . . . . . . . 5750 1 364 . 1 1 37 37 CYS CB C 13 44.10 0.20 . 1 . . . . . . . . 5750 1 365 . 1 1 37 37 CYS N N 15 100.48 0.10 . 1 . . . . . . . . 5750 1 366 . 1 1 38 38 GLY H H 1 8.86 0.02 . 1 . . . . . . . . 5750 1 367 . 1 1 38 38 GLY HA2 H 1 3.97 0.02 . 2 . . . . . . . . 5750 1 368 . 1 1 38 38 GLY HA3 H 1 3.90 0.02 . 2 . . . . . . . . 5750 1 369 . 1 1 38 38 GLY C C 13 174.67 0.20 . 1 . . . . . . . . 5750 1 370 . 1 1 38 38 GLY CA C 13 45.60 0.20 . 1 . . . . . . . . 5750 1 371 . 1 1 38 38 GLY N N 15 107.57 0.10 . 1 . . . . . . . . 5750 1 372 . 1 1 39 39 LEU H H 1 7.97 0.02 . 1 . . . . . . . . 5750 1 373 . 1 1 39 39 LEU HA H 1 4.34 0.02 . 1 . . . . . . . . 5750 1 374 . 1 1 39 39 LEU HB2 H 1 1.82 0.02 . 1 . . . . . . . . 5750 1 375 . 1 1 39 39 LEU HB3 H 1 1.66 0.02 . 1 . . . . . . . . 5750 1 376 . 1 1 39 39 LEU HG H 1 1.66 0.02 . 1 . . . . . . . . 5750 1 377 . 1 1 39 39 LEU HD11 H 1 1.00 0.02 . 1 . . . . . . . . 5750 1 378 . 1 1 39 39 LEU HD12 H 1 1.00 0.02 . 1 . . . . . . . . 5750 1 379 . 1 1 39 39 LEU HD13 H 1 1.00 0.02 . 1 . . . . . . . . 5750 1 380 . 1 1 39 39 LEU HD21 H 1 0.89 0.02 . 1 . . . . . . . . 5750 1 381 . 1 1 39 39 LEU HD22 H 1 0.89 0.02 . 1 . . . . . . . . 5750 1 382 . 1 1 39 39 LEU HD23 H 1 0.89 0.02 . 1 . . . . . . . . 5750 1 383 . 1 1 39 39 LEU C C 13 177.89 0.20 . 1 . . . . . . . . 5750 1 384 . 1 1 39 39 LEU CA C 13 55.31 0.20 . 1 . . . . . . . . 5750 1 385 . 1 1 39 39 LEU CB C 13 41.20 0.20 . 1 . . . . . . . . 5750 1 386 . 1 1 39 39 LEU CG C 13 28.28 0.20 . 1 . . . . . . . . 5750 1 387 . 1 1 39 39 LEU CD1 C 13 24.98 0.20 . 1 . . . . . . . . 5750 1 388 . 1 1 39 39 LEU CD2 C 13 22.78 0.20 . 1 . . . . . . . . 5750 1 389 . 1 1 39 39 LEU N N 15 119.94 0.10 . 1 . . . . . . . . 5750 1 390 . 1 1 40 40 LEU H H 1 7.73 0.02 . 1 . . . . . . . . 5750 1 391 . 1 1 40 40 LEU HA H 1 4.35 0.02 . 1 . . . . . . . . 5750 1 392 . 1 1 40 40 LEU HB2 H 1 1.82 0.02 . 1 . . . . . . . . 5750 1 393 . 1 1 40 40 LEU HB3 H 1 1.82 0.02 . 1 . . . . . . . . 5750 1 394 . 1 1 40 40 LEU HG H 1 1.68 0.02 . 1 . . . . . . . . 5750 1 395 . 1 1 40 40 LEU HD11 H 1 0.84 0.02 . 2 . . . . . . . . 5750 1 396 . 1 1 40 40 LEU HD12 H 1 0.84 0.02 . 2 . . . . . . . . 5750 1 397 . 1 1 40 40 LEU HD13 H 1 0.84 0.02 . 2 . . . . . . . . 5750 1 398 . 1 1 40 40 LEU HD21 H 1 0.89 0.02 . 2 . . . . . . . . 5750 1 399 . 1 1 40 40 LEU HD22 H 1 0.89 0.02 . 2 . . . . . . . . 5750 1 400 . 1 1 40 40 LEU HD23 H 1 0.89 0.02 . 2 . . . . . . . . 5750 1 401 . 1 1 40 40 LEU C C 13 177.32 0.20 . 1 . . . . . . . . 5750 1 402 . 1 1 40 40 LEU CA C 13 55.30 0.20 . 1 . . . . . . . . 5750 1 403 . 1 1 40 40 LEU CB C 13 42.04 0.20 . 1 . . . . . . . . 5750 1 404 . 1 1 40 40 LEU CG C 13 26.65 0.20 . 1 . . . . . . . . 5750 1 405 . 1 1 40 40 LEU CD1 C 13 23.25 0.20 . 2 . . . . . . . . 5750 1 406 . 1 1 40 40 LEU CD2 C 13 24.72 0.20 . 2 . . . . . . . . 5750 1 407 . 1 1 40 40 LEU N N 15 120.78 0.10 . 1 . . . . . . . . 5750 1 408 . 1 1 41 41 ARG H H 1 8.29 0.02 . 1 . . . . . . . . 5750 1 409 . 1 1 41 41 ARG HA H 1 4.42 0.02 . 1 . . . . . . . . 5750 1 410 . 1 1 41 41 ARG HB2 H 1 1.92 0.02 . 2 . . . . . . . . 5750 1 411 . 1 1 41 41 ARG HB3 H 1 1.83 0.02 . 2 . . . . . . . . 5750 1 412 . 1 1 41 41 ARG C C 13 176.12 0.20 . 1 . . . . . . . . 5750 1 413 . 1 1 41 41 ARG CA C 13 55.82 0.20 . 1 . . . . . . . . 5750 1 414 . 1 1 41 41 ARG CB C 13 30.79 0.20 . 1 . . . . . . . . 5750 1 415 . 1 1 41 41 ARG N N 15 121.38 0.10 . 1 . . . . . . . . 5750 1 416 . 1 1 42 42 THR H H 1 8.08 0.02 . 1 . . . . . . . . 5750 1 417 . 1 1 42 42 THR HA H 1 4.62 0.02 . 1 . . . . . . . . 5750 1 418 . 1 1 42 42 THR HG21 H 1 1.28 0.02 . 1 . . . . . . . . 5750 1 419 . 1 1 42 42 THR HG22 H 1 1.28 0.02 . 1 . . . . . . . . 5750 1 420 . 1 1 42 42 THR HG23 H 1 1.28 0.02 . 1 . . . . . . . . 5750 1 421 . 1 1 42 42 THR CA C 13 59.80 0.20 . 1 . . . . . . . . 5750 1 422 . 1 1 42 42 THR N N 15 117.27 0.10 . 1 . . . . . . . . 5750 1 423 . 1 1 43 43 PRO C C 13 176.61 0.20 . 1 . . . . . . . . 5750 1 424 . 1 1 44 44 ARG H H 1 8.51 0.02 . 1 . . . . . . . . 5750 1 425 . 1 1 44 44 ARG HA H 1 4.58 0.02 . 1 . . . . . . . . 5750 1 426 . 1 1 44 44 ARG CA C 13 53.79 0.20 . 1 . . . . . . . . 5750 1 427 . 1 1 44 44 ARG N N 15 122.96 0.10 . 1 . . . . . . . . 5750 1 428 . 1 1 45 45 PRO C C 13 176.61 0.20 . 1 . . . . . . . . 5750 1 429 . 1 1 46 46 LYS H H 1 8.51 0.02 . 1 . . . . . . . . 5750 1 430 . 1 1 46 46 LYS HA H 1 4.62 0.02 . 1 . . . . . . . . 5750 1 431 . 1 1 46 46 LYS CA C 13 54.23 0.20 . 1 . . . . . . . . 5750 1 432 . 1 1 46 46 LYS N N 15 123.29 0.10 . 1 . . . . . . . . 5750 1 433 . 1 1 47 47 PRO HA H 1 4.42 0.02 . 1 . . . . . . . . 5750 1 434 . 1 1 47 47 PRO C C 13 176.69 0.20 . 1 . . . . . . . . 5750 1 435 . 1 1 48 48 ALA H H 1 8.54 0.02 . 1 . . . . . . . . 5750 1 436 . 1 1 48 48 ALA HA H 1 4.33 0.02 . 1 . . . . . . . . 5750 1 437 . 1 1 48 48 ALA HB1 H 1 1.42 0.02 . 1 . . . . . . . . 5750 1 438 . 1 1 48 48 ALA HB2 H 1 1.42 0.02 . 1 . . . . . . . . 5750 1 439 . 1 1 48 48 ALA HB3 H 1 1.42 0.02 . 1 . . . . . . . . 5750 1 440 . 1 1 48 48 ALA C C 13 178.44 0.20 . 1 . . . . . . . . 5750 1 441 . 1 1 48 48 ALA CA C 13 52.59 0.20 . 1 . . . . . . . . 5750 1 442 . 1 1 48 48 ALA CB C 13 19.05 0.20 . 1 . . . . . . . . 5750 1 443 . 1 1 48 48 ALA N N 15 125.06 0.10 . 1 . . . . . . . . 5750 1 444 . 1 1 49 49 GLY H H 1 8.43 0.02 . 1 . . . . . . . . 5750 1 445 . 1 1 49 49 GLY HA2 H 1 3.98 0.02 . 1 . . . . . . . . 5750 1 446 . 1 1 49 49 GLY HA3 H 1 3.98 0.02 . 1 . . . . . . . . 5750 1 447 . 1 1 49 49 GLY C C 13 173.89 0.20 . 1 . . . . . . . . 5750 1 448 . 1 1 49 49 GLY N N 15 108.45 0.10 . 1 . . . . . . . . 5750 1 449 . 1 1 50 50 ALA H H 1 8.24 0.02 . 1 . . . . . . . . 5750 1 450 . 1 1 50 50 ALA HA H 1 4.39 0.02 . 1 . . . . . . . . 5750 1 451 . 1 1 50 50 ALA HB1 H 1 1.43 0.02 . 1 . . . . . . . . 5750 1 452 . 1 1 50 50 ALA HB2 H 1 1.43 0.02 . 1 . . . . . . . . 5750 1 453 . 1 1 50 50 ALA HB3 H 1 1.43 0.02 . 1 . . . . . . . . 5750 1 454 . 1 1 50 50 ALA C C 13 177.90 0.20 . 1 . . . . . . . . 5750 1 455 . 1 1 50 50 ALA CA C 13 51.66 0.20 . 1 . . . . . . . . 5750 1 456 . 1 1 50 50 ALA CB C 13 19.23 0.20 . 1 . . . . . . . . 5750 1 457 . 1 1 50 50 ALA N N 15 123.86 0.10 . 1 . . . . . . . . 5750 1 458 . 1 1 51 51 SER H H 1 8.40 0.02 . 1 . . . . . . . . 5750 1 459 . 1 1 51 51 SER HA H 1 4.52 0.02 . 1 . . . . . . . . 5750 1 460 . 1 1 51 51 SER HB2 H 1 3.88 0.02 . 1 . . . . . . . . 5750 1 461 . 1 1 51 51 SER HB3 H 1 3.88 0.02 . 1 . . . . . . . . 5750 1 462 . 1 1 51 51 SER C C 13 174.20 0.20 . 1 . . . . . . . . 5750 1 463 . 1 1 51 51 SER CA C 13 58.06 0.20 . 1 . . . . . . . . 5750 1 464 . 1 1 51 51 SER CB C 13 63.34 0.20 . 1 . . . . . . . . 5750 1 465 . 1 1 51 51 SER N N 15 115.40 0.10 . 1 . . . . . . . . 5750 1 466 . 1 1 52 52 SER H H 1 8.34 0.02 . 1 . . . . . . . . 5750 1 467 . 1 1 52 52 SER HA H 1 4.79 0.02 . 1 . . . . . . . . 5750 1 468 . 1 1 52 52 SER HB2 H 1 3.88 0.02 . 2 . . . . . . . . 5750 1 469 . 1 1 52 52 SER HB3 H 1 3.82 0.02 . 2 . . . . . . . . 5750 1 470 . 1 1 52 52 SER CA C 13 56.38 0.20 . 1 . . . . . . . . 5750 1 471 . 1 1 52 52 SER CB C 13 62.84 0.20 . 1 . . . . . . . . 5750 1 472 . 1 1 52 52 SER N N 15 118.94 0.10 . 1 . . . . . . . . 5750 1 473 . 1 1 53 53 PRO HA H 1 4.45 0.02 . 1 . . . . . . . . 5750 1 474 . 1 1 53 53 PRO HD2 H 1 3.83 0.02 . 2 . . . . . . . . 5750 1 475 . 1 1 53 53 PRO HD3 H 1 3.69 0.02 . 2 . . . . . . . . 5750 1 476 . 1 1 54 54 ALA H H 1 8.44 0.02 . 1 . . . . . . . . 5750 1 477 . 1 1 54 54 ALA HA H 1 4.58 0.02 . 1 . . . . . . . . 5750 1 478 . 1 1 54 54 ALA HB1 H 1 1.38 0.02 . 1 . . . . . . . . 5750 1 479 . 1 1 54 54 ALA HB2 H 1 1.38 0.02 . 1 . . . . . . . . 5750 1 480 . 1 1 54 54 ALA HB3 H 1 1.38 0.02 . 1 . . . . . . . . 5750 1 481 . 1 1 54 54 ALA N N 15 125.97 0.10 . 1 . . . . . . . . 5750 1 482 . 1 1 55 55 PRO C C 13 176.99 0.20 . 1 . . . . . . . . 5750 1 483 . 1 1 56 56 ARG H H 1 8.57 0.02 . 1 . . . . . . . . 5750 1 484 . 1 1 56 56 ARG C C 13 176.61 0.20 . 1 . . . . . . . . 5750 1 485 . 1 1 56 56 ARG N N 15 121.63 0.10 . 1 . . . . . . . . 5750 1 486 . 1 1 57 57 THR H H 1 8.18 0.02 . 1 . . . . . . . . 5750 1 487 . 1 1 57 57 THR HA H 1 4.31 0.02 . 1 . . . . . . . . 5750 1 488 . 1 1 57 57 THR HB H 1 4.34 0.02 . 1 . . . . . . . . 5750 1 489 . 1 1 57 57 THR HG21 H 1 1.23 0.02 . 1 . . . . . . . . 5750 1 490 . 1 1 57 57 THR HG22 H 1 1.23 0.02 . 1 . . . . . . . . 5750 1 491 . 1 1 57 57 THR HG23 H 1 1.23 0.02 . 1 . . . . . . . . 5750 1 492 . 1 1 57 57 THR C C 13 176.32 0.20 . 1 . . . . . . . . 5750 1 493 . 1 1 57 57 THR CA C 13 61.30 0.20 . 1 . . . . . . . . 5750 1 494 . 1 1 57 57 THR CB C 13 69.61 0.20 . 1 . . . . . . . . 5750 1 495 . 1 1 57 57 THR N N 15 115.36 0.10 . 1 . . . . . . . . 5750 1 496 . 1 1 58 58 ALA H H 1 8.39 0.02 . 1 . . . . . . . . 5750 1 497 . 1 1 58 58 ALA HA H 1 4.33 0.02 . 1 . . . . . . . . 5750 1 498 . 1 1 58 58 ALA HB1 H 1 1.41 0.02 . 1 . . . . . . . . 5750 1 499 . 1 1 58 58 ALA HB2 H 1 1.41 0.02 . 1 . . . . . . . . 5750 1 500 . 1 1 58 58 ALA HB3 H 1 1.41 0.02 . 1 . . . . . . . . 5750 1 501 . 1 1 58 58 ALA C C 13 177.45 0.20 . 1 . . . . . . . . 5750 1 502 . 1 1 58 58 ALA CA C 13 51.67 0.20 . 1 . . . . . . . . 5750 1 503 . 1 1 58 58 ALA CB C 13 19.28 0.20 . 1 . . . . . . . . 5750 1 504 . 1 1 58 58 ALA N N 15 126.24 0.10 . 1 . . . . . . . . 5750 1 505 . 1 1 59 59 LEU H H 1 8.23 0.02 . 1 . . . . . . . . 5750 1 506 . 1 1 59 59 LEU HA H 1 4.34 0.02 . 1 . . . . . . . . 5750 1 507 . 1 1 59 59 LEU HG H 1 1.65 0.02 . 1 . . . . . . . . 5750 1 508 . 1 1 59 59 LEU C C 13 177.14 0.20 . 1 . . . . . . . . 5750 1 509 . 1 1 59 59 LEU CA C 13 54.97 0.20 . 1 . . . . . . . . 5750 1 510 . 1 1 59 59 LEU CG C 13 26.82 0.20 . 1 . . . . . . . . 5750 1 511 . 1 1 59 59 LEU N N 15 121.31 0.10 . 1 . . . . . . . . 5750 1 512 . 1 1 60 60 GLN H H 1 8.33 0.02 . 1 . . . . . . . . 5750 1 513 . 1 1 60 60 GLN HA H 1 4.65 0.02 . 1 . . . . . . . . 5750 1 514 . 1 1 60 60 GLN HB2 H 1 2.12 0.02 . 2 . . . . . . . . 5750 1 515 . 1 1 60 60 GLN HB3 H 1 1.97 0.02 . 2 . . . . . . . . 5750 1 516 . 1 1 60 60 GLN HG2 H 1 2.40 0.02 . 1 . . . . . . . . 5750 1 517 . 1 1 60 60 GLN HG3 H 1 2.40 0.02 . 1 . . . . . . . . 5750 1 518 . 1 1 60 60 GLN CA C 13 53.38 0.20 . 1 . . . . . . . . 5750 1 519 . 1 1 60 60 GLN CB C 13 28.78 0.20 . 1 . . . . . . . . 5750 1 520 . 1 1 60 60 GLN CG C 13 33.12 0.20 . 1 . . . . . . . . 5750 1 521 . 1 1 60 60 GLN N N 15 122.30 0.10 . 1 . . . . . . . . 5750 1 522 . 1 1 61 61 PRO C C 13 176.71 0.20 . 1 . . . . . . . . 5750 1 523 . 1 1 62 62 GLN H H 1 8.59 0.02 . 1 . . . . . . . . 5750 1 524 . 1 1 62 62 GLN C C 13 175.05 0.20 . 1 . . . . . . . . 5750 1 525 . 1 1 62 62 GLN N N 15 121.34 0.10 . 1 . . . . . . . . 5750 1 526 . 1 1 63 63 GLU H H 1 8.11 0.02 . 1 . . . . . . . . 5750 1 527 . 1 1 63 63 GLU HA H 1 4.15 0.02 . 1 . . . . . . . . 5750 1 528 . 1 1 63 63 GLU HB2 H 1 2.07 0.02 . 2 . . . . . . . . 5750 1 529 . 1 1 63 63 GLU HB3 H 1 1.91 0.02 . 2 . . . . . . . . 5750 1 530 . 1 1 63 63 GLU HG2 H 1 2.21 0.02 . 1 . . . . . . . . 5750 1 531 . 1 1 63 63 GLU HG3 H 1 2.21 0.02 . 1 . . . . . . . . 5750 1 532 . 1 1 63 63 GLU CA C 13 57.67 0.20 . 1 . . . . . . . . 5750 1 533 . 1 1 63 63 GLU CB C 13 30.98 0.20 . 1 . . . . . . . . 5750 1 534 . 1 1 63 63 GLU CG C 13 36.37 0.20 . 1 . . . . . . . . 5750 1 535 . 1 1 63 63 GLU N N 15 127.61 0.10 . 1 . . . . . . . . 5750 1 stop_ save_