data_11346 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11346 _Entry.Title ; Solution structure of Fn14 CRD domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-07 _Entry.Accession_date 2010-09-07 _Entry.Last_release_date 2011-09-07 _Entry.Original_release_date 2011-09-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 F. He . . . 11346 2 W. Dang . . . 11346 3 Y. Muto . . . 11346 4 M. Inoue . . . 11346 5 T. Kigawa . . . 11346 6 M. Shirouzu . . . 11346 7 T. Terada . . . 11346 8 S. Yokoyama . . . 11346 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 . 'Protein 3000' 'RIKEN Structural Genomics/Proteomics Initiative (RSGI)' . 11346 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11346 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 161 11346 '15N chemical shifts' 40 11346 '1H chemical shifts' 242 11346 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 . . 2011-09-07 2010-09-07 original author . 11346 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2RPJ 'BMRB Entry Tracking System' 11346 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11346 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19241374 _Citation.Full_citation . _Citation.Title 'Solution structure of the cysteine-rich domain in Fn14, a member of the tumor necrosis factor receptor superfamily.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 18 _Citation.Journal_issue 3 _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 650 _Citation.Page_last 656 _Citation.Year 2009 _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 Fahu He . . . 11346 1 2 Weirong Dang . . . 11346 1 3 Kohei Saito . . . 11346 1 4 Satoru Watanabe . . . 11346 1 5 Naohiro Kobayashi . . . 11346 1 6 Peter Guntert . . . 11346 1 7 Takanori Kigawa . . . 11346 1 8 Akiko Tanaka . . . 11346 1 9 Yutaka Muto . . . 11346 1 10 Shigeyuki Yokoyama . . . 11346 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11346 _Assembly.ID 1 _Assembly.Name 'Tumor necrosis factor receptor superfamily member 12A' _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 'CRD domain, UNP residues 28-70' 1 $entity_1 A . yes native no no . . . 11346 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 yes PDB 2rpj . . . . . . 11346 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 11346 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'CRD domain, UNP residues 28-70' _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 ; GSSGSSGEQAPGTAPCSRGS SWSADLDKCMDCASCRARPH SDFCLGCAAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 2015-11-26 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 BMRB 17237 . Fn14 . . . . . 86.00 53 100.00 100.00 1.91e-20 . . . . 11346 1 2 no PDB 2EQP . "Solution Structure Of The Stn_tnfrsf12a_tnfr Domain Of Tumor Necrosis Factor Receptor Superfamily Member 12a Precursor" . . . . . 100.00 50 100.00 100.00 8.72e-25 . . . . 11346 1 3 no PDB 2KMZ . "Nmr Structure Of Hfn14" . . . . . 86.00 53 100.00 100.00 1.91e-20 . . . . 11346 1 4 no PDB 2RPJ . "Solution Structure Of Fn14 Crd Domain" . . . . . 100.00 50 100.00 100.00 8.72e-25 . . . . 11346 1 5 no DBJ BAA94792 . "type I transmenmbrane protein [Homo sapiens]" . . . . . 90.00 129 97.78 100.00 2.09e-21 . . . . 11346 1 6 no DBJ BAJ20302 . "tumor necrosis factor receptor superfamily, member 12A [synthetic construct]" . . . . . 90.00 129 97.78 100.00 2.09e-21 . . . . 11346 1 7 no GB AAF69108 . "type I transmembrane protein Fn14 [Homo sapiens]" . . . . . 90.00 129 97.78 100.00 2.09e-21 . . . . 11346 1 8 no GB AAH02718 . "Tumor necrosis factor receptor superfamily, member 12A [Homo sapiens]" . . . . . 90.00 129 97.78 100.00 2.09e-21 . . . . 11346 1 9 no GB ABM83894 . "tumor necrosis factor receptor superfamily, member 12A [synthetic construct]" . . . . . 90.00 129 97.78 100.00 2.09e-21 . . . . 11346 1 10 no GB ABM87215 . "tumor necrosis factor receptor superfamily, member 12A [synthetic construct]" . . . . . 90.00 129 97.78 100.00 2.09e-21 . . . . 11346 1 11 no GB EAW85429 . "tumor necrosis factor receptor superfamily, member 12A, isoform CRA_b [Homo sapiens]" . . . . . 90.00 129 97.78 100.00 2.09e-21 . . . . 11346 1 12 no REF NP_057723 . "tumor necrosis factor receptor superfamily member 12A precursor [Homo sapiens]" . . . . . 90.00 129 97.78 100.00 2.09e-21 . . . . 11346 1 13 no REF XP_001089176 . "PREDICTED: tumor necrosis factor receptor superfamily member 12A isoform 2 [Macaca mulatta]" . . . . . 90.00 129 97.78 100.00 2.09e-21 . . . . 11346 1 14 no REF XP_001165479 . "PREDICTED: tumor necrosis factor receptor superfamily member 12A [Pan troglodytes]" . . . . . 90.00 129 97.78 100.00 2.09e-21 . . . . 11346 1 15 no REF XP_002826080 . "PREDICTED: tumor necrosis factor receptor superfamily member 12A [Pongo abelii]" . . . . . 90.00 129 97.78 100.00 2.09e-21 . . . . 11346 1 16 no REF XP_003269240 . "PREDICTED: tumor necrosis factor receptor superfamily member 12A isoform X2 [Nomascus leucogenys]" . . . . . 90.00 129 97.78 100.00 1.58e-21 . . . . 11346 1 17 no SP Q9NP84 . "RecName: Full=Tumor necrosis factor receptor superfamily member 12A; AltName: Full=Fibroblast growth factor-inducible immediate" . . . . . 90.00 129 97.78 100.00 2.09e-21 . . . . 11346 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CRD domain, UNP residues 28-70' . 11346 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 11346 1 2 . SER . 11346 1 3 . SER . 11346 1 4 . GLY . 11346 1 5 . SER . 11346 1 6 . SER . 11346 1 7 . GLY . 11346 1 8 . GLU . 11346 1 9 . GLN . 11346 1 10 . ALA . 11346 1 11 . PRO . 11346 1 12 . GLY . 11346 1 13 . THR . 11346 1 14 . ALA . 11346 1 15 . PRO . 11346 1 16 . CYS . 11346 1 17 . SER . 11346 1 18 . ARG . 11346 1 19 . GLY . 11346 1 20 . SER . 11346 1 21 . SER . 11346 1 22 . TRP . 11346 1 23 . SER . 11346 1 24 . ALA . 11346 1 25 . ASP . 11346 1 26 . LEU . 11346 1 27 . ASP . 11346 1 28 . LYS . 11346 1 29 . CYS . 11346 1 30 . MET . 11346 1 31 . ASP . 11346 1 32 . CYS . 11346 1 33 . ALA . 11346 1 34 . SER . 11346 1 35 . CYS . 11346 1 36 . ARG . 11346 1 37 . ALA . 11346 1 38 . ARG . 11346 1 39 . PRO . 11346 1 40 . HIS . 11346 1 41 . SER . 11346 1 42 . ASP . 11346 1 43 . PHE . 11346 1 44 . CYS . 11346 1 45 . LEU . 11346 1 46 . GLY . 11346 1 47 . CYS . 11346 1 48 . ALA . 11346 1 49 . ALA . 11346 1 50 . ALA . 11346 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 11346 1 . SER 2 2 11346 1 . SER 3 3 11346 1 . GLY 4 4 11346 1 . SER 5 5 11346 1 . SER 6 6 11346 1 . GLY 7 7 11346 1 . GLU 8 8 11346 1 . GLN 9 9 11346 1 . ALA 10 10 11346 1 . PRO 11 11 11346 1 . GLY 12 12 11346 1 . THR 13 13 11346 1 . ALA 14 14 11346 1 . PRO 15 15 11346 1 . CYS 16 16 11346 1 . SER 17 17 11346 1 . ARG 18 18 11346 1 . GLY 19 19 11346 1 . SER 20 20 11346 1 . SER 21 21 11346 1 . TRP 22 22 11346 1 . SER 23 23 11346 1 . ALA 24 24 11346 1 . ASP 25 25 11346 1 . LEU 26 26 11346 1 . ASP 27 27 11346 1 . LYS 28 28 11346 1 . CYS 29 29 11346 1 . MET 30 30 11346 1 . ASP 31 31 11346 1 . CYS 32 32 11346 1 . ALA 33 33 11346 1 . SER 34 34 11346 1 . CYS 35 35 11346 1 . ARG 36 36 11346 1 . ALA 37 37 11346 1 . ARG 38 38 11346 1 . PRO 39 39 11346 1 . HIS 40 40 11346 1 . SER 41 41 11346 1 . ASP 42 42 11346 1 . PHE 43 43 11346 1 . CYS 44 44 11346 1 . LEU 45 45 11346 1 . GLY 46 46 11346 1 . CYS 47 47 11346 1 . ALA 48 48 11346 1 . ALA 49 49 11346 1 . ALA 50 50 11346 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 11346 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 11346 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 11346 _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 $entity_1 . 'cell free synthesis' 'E. coli - cell free' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . P060919-17 . . . . . . 11346 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11346 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.1mM 13C, 15N-labeled {Fn14;} 20mM d-Tris-HCl(pH {7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Fn14 '[U-13C; U-15N]' . . 1 $entity_1 . protein 1.1 . . mM . . . . 11346 1 2 d-Tris-HCl 'natural abundance' . . . . . buffer 20 . . mM . . . . 11346 1 3 NaCl 'natural abundance' . . . . . salt 100 . . mM . . . . 11346 1 4 d-DTT 'natural abundance' . . . . . salt 1 . . mM . . . . 11346 1 5 NaN3 'natural abundance' . . . . . salt 0.02 . . % . . . . 11346 1 6 H2O . . . . . . solvent 90 . . % . . . . 11346 1 7 D2O . . . . . . solvent 10 . . % . . . . 11346 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 11346 _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' 120 0.1 mM 11346 1 pH 7.0 0.05 pH 11346 1 pressure 1 0.001 atm 11346 1 temperature 298 0.1 K 11346 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11346 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'P.GUNTERT, ET, AL.' . . 11346 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11346 1 'structure solution' 11346 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11346 _Software.ID 2 _Software.Name NMRPipe _Software.Version 20031121 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer, and, Bax' . . 11346 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11346 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11346 _Software.ID 3 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One, Moon, Scientific' . . 11346 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11346 3 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 11346 _Software.ID 4 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker, Biospin' . . 11346 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11346 4 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 11346 _Software.ID 5 _Software.Name Kujira _Software.Version 0.9839 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kobayashi N.' . . 11346 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11346 5 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 11346 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 11346 _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 . 800 . . . 11346 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 11346 _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 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11346 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11346 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode reference_1 _Chem_shift_reference.Entry_ID 11346 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 11346 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . indirect 1.0 . . . . . . . . . 11346 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 11346 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 11346 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 '3D 1H-15N NOESY' 1 $sample_1 isotropic 11346 1 2 '3D 1H-13C NOESY' 1 $sample_1 isotropic 11346 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CYANA . . 11346 1 2 $NMRPipe . . 11346 1 3 $NMRView . . 11346 1 4 $xwinnmr . . 11346 1 5 $Kujira . . 11346 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 7 7 GLY HA2 H 1 4.008 0.030 . 1 . . . . 7 GLY HA2 . 11346 1 2 . 1 1 7 7 GLY HA3 H 1 4.008 0.030 . 1 . . . . 7 GLY HA3 . 11346 1 3 . 1 1 7 7 GLY C C 13 174.083 0.300 . 1 . . . . 7 GLY C . 11346 1 4 . 1 1 7 7 GLY CA C 13 45.380 0.300 . 1 . . . . 7 GLY CA . 11346 1 5 . 1 1 8 8 GLU H H 1 8.273 0.030 . 1 . . . . 8 GLU H . 11346 1 6 . 1 1 8 8 GLU HA H 1 4.288 0.030 . 1 . . . . 8 GLU HA . 11346 1 7 . 1 1 8 8 GLU HB2 H 1 2.047 0.030 . 2 . . . . 8 GLU HB2 . 11346 1 8 . 1 1 8 8 GLU HB3 H 1 1.923 0.030 . 2 . . . . 8 GLU HB3 . 11346 1 9 . 1 1 8 8 GLU HG2 H 1 2.257 0.030 . 1 . . . . 8 GLU HG2 . 11346 1 10 . 1 1 8 8 GLU HG3 H 1 2.257 0.030 . 1 . . . . 8 GLU HG3 . 11346 1 11 . 1 1 8 8 GLU C C 13 176.373 0.300 . 1 . . . . 8 GLU C . 11346 1 12 . 1 1 8 8 GLU CA C 13 56.423 0.300 . 1 . . . . 8 GLU CA . 11346 1 13 . 1 1 8 8 GLU CB C 13 30.366 0.300 . 1 . . . . 8 GLU CB . 11346 1 14 . 1 1 8 8 GLU CG C 13 36.186 0.300 . 1 . . . . 8 GLU CG . 11346 1 15 . 1 1 8 8 GLU N N 15 120.569 0.300 . 1 . . . . 8 GLU N . 11346 1 16 . 1 1 9 9 GLN H H 1 8.414 0.030 . 1 . . . . 9 GLN H . 11346 1 17 . 1 1 9 9 GLN HA H 1 4.275 0.030 . 1 . . . . 9 GLN HA . 11346 1 18 . 1 1 9 9 GLN HB2 H 1 2.019 0.030 . 1 . . . . 9 GLN HB2 . 11346 1 19 . 1 1 9 9 GLN HB3 H 1 2.019 0.030 . 1 . . . . 9 GLN HB3 . 11346 1 20 . 1 1 9 9 GLN HE21 H 1 7.467 0.030 . 2 . . . . 9 GLN HE21 . 11346 1 21 . 1 1 9 9 GLN HE22 H 1 6.803 0.030 . 2 . . . . 9 GLN HE22 . 11346 1 22 . 1 1 9 9 GLN HG2 H 1 2.271 0.030 . 1 . . . . 9 GLN HG2 . 11346 1 23 . 1 1 9 9 GLN HG3 H 1 2.271 0.030 . 1 . . . . 9 GLN HG3 . 11346 1 24 . 1 1 9 9 GLN C C 13 175.282 0.300 . 1 . . . . 9 GLN C . 11346 1 25 . 1 1 9 9 GLN CA C 13 55.384 0.300 . 1 . . . . 9 GLN CA . 11346 1 26 . 1 1 9 9 GLN CB C 13 29.516 0.300 . 1 . . . . 9 GLN CB . 11346 1 27 . 1 1 9 9 GLN CG C 13 33.699 0.300 . 1 . . . . 9 GLN CG . 11346 1 28 . 1 1 9 9 GLN N N 15 121.488 0.300 . 1 . . . . 9 GLN N . 11346 1 29 . 1 1 9 9 GLN NE2 N 15 112.558 0.300 . 1 . . . . 9 GLN NE2 . 11346 1 30 . 1 1 10 10 ALA H H 1 8.371 0.030 . 1 . . . . 10 ALA H . 11346 1 31 . 1 1 10 10 ALA HA H 1 4.547 0.030 . 1 . . . . 10 ALA HA . 11346 1 32 . 1 1 10 10 ALA HB1 H 1 1.357 0.030 . 1 . . . . 10 ALA HB . 11346 1 33 . 1 1 10 10 ALA HB2 H 1 1.357 0.030 . 1 . . . . 10 ALA HB . 11346 1 34 . 1 1 10 10 ALA HB3 H 1 1.357 0.030 . 1 . . . . 10 ALA HB . 11346 1 35 . 1 1 10 10 ALA C C 13 175.298 0.300 . 1 . . . . 10 ALA C . 11346 1 36 . 1 1 10 10 ALA CA C 13 50.559 0.300 . 1 . . . . 10 ALA CA . 11346 1 37 . 1 1 10 10 ALA CB C 13 17.887 0.300 . 1 . . . . 10 ALA CB . 11346 1 38 . 1 1 10 10 ALA N N 15 127.123 0.300 . 1 . . . . 10 ALA N . 11346 1 39 . 1 1 11 11 PRO HA H 1 4.419 0.030 . 1 . . . . 11 PRO HA . 11346 1 40 . 1 1 11 11 PRO HB2 H 1 1.925 0.030 . 2 . . . . 11 PRO HB2 . 11346 1 41 . 1 1 11 11 PRO HB3 H 1 2.302 0.030 . 2 . . . . 11 PRO HB3 . 11346 1 42 . 1 1 11 11 PRO HD2 H 1 3.653 0.030 . 2 . . . . 11 PRO HD2 . 11346 1 43 . 1 1 11 11 PRO HD3 H 1 3.804 0.030 . 2 . . . . 11 PRO HD3 . 11346 1 44 . 1 1 11 11 PRO HG2 H 1 1.953 0.030 . 2 . . . . 11 PRO HG2 . 11346 1 45 . 1 1 11 11 PRO HG3 H 1 2.048 0.030 . 2 . . . . 11 PRO HG3 . 11346 1 46 . 1 1 11 11 PRO C C 13 177.558 0.300 . 1 . . . . 11 PRO C . 11346 1 47 . 1 1 11 11 PRO CA C 13 63.555 0.300 . 1 . . . . 11 PRO CA . 11346 1 48 . 1 1 11 11 PRO CB C 13 31.960 0.300 . 1 . . . . 11 PRO CB . 11346 1 49 . 1 1 11 11 PRO CD C 13 50.469 0.300 . 1 . . . . 11 PRO CD . 11346 1 50 . 1 1 11 11 PRO CG C 13 27.458 0.300 . 1 . . . . 11 PRO CG . 11346 1 51 . 1 1 12 12 GLY H H 1 8.512 0.030 . 1 . . . . 12 GLY H . 11346 1 52 . 1 1 12 12 GLY HA2 H 1 3.909 0.030 . 2 . . . . 12 GLY HA2 . 11346 1 53 . 1 1 12 12 GLY HA3 H 1 3.863 0.030 . 2 . . . . 12 GLY HA3 . 11346 1 54 . 1 1 12 12 GLY C C 13 174.211 0.300 . 1 . . . . 12 GLY C . 11346 1 55 . 1 1 12 12 GLY CA C 13 45.163 0.300 . 1 . . . . 12 GLY CA . 11346 1 56 . 1 1 12 12 GLY N N 15 109.537 0.300 . 1 . . . . 12 GLY N . 11346 1 57 . 1 1 13 13 THR H H 1 7.779 0.030 . 1 . . . . 13 THR H . 11346 1 58 . 1 1 13 13 THR HA H 1 4.107 0.030 . 1 . . . . 13 THR HA . 11346 1 59 . 1 1 13 13 THR HB H 1 3.935 0.030 . 1 . . . . 13 THR HB . 11346 1 60 . 1 1 13 13 THR HG21 H 1 1.041 0.030 . 1 . . . . 13 THR HG2 . 11346 1 61 . 1 1 13 13 THR HG22 H 1 1.041 0.030 . 1 . . . . 13 THR HG2 . 11346 1 62 . 1 1 13 13 THR HG23 H 1 1.041 0.030 . 1 . . . . 13 THR HG2 . 11346 1 63 . 1 1 13 13 THR C C 13 173.715 0.300 . 1 . . . . 13 THR C . 11346 1 64 . 1 1 13 13 THR CA C 13 61.552 0.300 . 1 . . . . 13 THR CA . 11346 1 65 . 1 1 13 13 THR CB C 13 69.993 0.300 . 1 . . . . 13 THR CB . 11346 1 66 . 1 1 13 13 THR CG2 C 13 21.444 0.300 . 1 . . . . 13 THR CG2 . 11346 1 67 . 1 1 13 13 THR N N 15 113.260 0.300 . 1 . . . . 13 THR N . 11346 1 68 . 1 1 14 14 ALA H H 1 7.948 0.030 . 1 . . . . 14 ALA H . 11346 1 69 . 1 1 14 14 ALA HA H 1 4.538 0.030 . 1 . . . . 14 ALA HA . 11346 1 70 . 1 1 14 14 ALA HB1 H 1 1.261 0.030 . 1 . . . . 14 ALA HB . 11346 1 71 . 1 1 14 14 ALA HB2 H 1 1.261 0.030 . 1 . . . . 14 ALA HB . 11346 1 72 . 1 1 14 14 ALA HB3 H 1 1.261 0.030 . 1 . . . . 14 ALA HB . 11346 1 73 . 1 1 14 14 ALA C C 13 175.357 0.300 . 1 . . . . 14 ALA C . 11346 1 74 . 1 1 14 14 ALA CA C 13 50.336 0.300 . 1 . . . . 14 ALA CA . 11346 1 75 . 1 1 14 14 ALA CB C 13 18.350 0.300 . 1 . . . . 14 ALA CB . 11346 1 76 . 1 1 14 14 ALA N N 15 127.680 0.300 . 1 . . . . 14 ALA N . 11346 1 77 . 1 1 15 15 PRO HA H 1 4.407 0.030 . 1 . . . . 15 PRO HA . 11346 1 78 . 1 1 15 15 PRO HB2 H 1 1.914 0.030 . 2 . . . . 15 PRO HB2 . 11346 1 79 . 1 1 15 15 PRO HB3 H 1 2.144 0.030 . 2 . . . . 15 PRO HB3 . 11346 1 80 . 1 1 15 15 PRO HD2 H 1 3.661 0.030 . 1 . . . . 15 PRO HD2 . 11346 1 81 . 1 1 15 15 PRO HD3 H 1 3.661 0.030 . 1 . . . . 15 PRO HD3 . 11346 1 82 . 1 1 15 15 PRO HG2 H 1 2.028 0.030 . 2 . . . . 15 PRO HG2 . 11346 1 83 . 1 1 15 15 PRO HG3 H 1 1.907 0.030 . 2 . . . . 15 PRO HG3 . 11346 1 84 . 1 1 15 15 PRO C C 13 176.983 0.300 . 1 . . . . 15 PRO C . 11346 1 85 . 1 1 15 15 PRO CA C 13 63.123 0.300 . 1 . . . . 15 PRO CA . 11346 1 86 . 1 1 15 15 PRO CB C 13 32.016 0.300 . 1 . . . . 15 PRO CB . 11346 1 87 . 1 1 15 15 PRO CD C 13 50.379 0.300 . 1 . . . . 15 PRO CD . 11346 1 88 . 1 1 15 15 PRO CG C 13 27.144 0.300 . 1 . . . . 15 PRO CG . 11346 1 89 . 1 1 16 16 CYS H H 1 8.286 0.030 . 1 . . . . 16 CYS H . 11346 1 90 . 1 1 16 16 CYS HA H 1 5.003 0.030 . 1 . . . . 16 CYS HA . 11346 1 91 . 1 1 16 16 CYS HB2 H 1 2.607 0.030 . 2 . . . . 16 CYS HB2 . 11346 1 92 . 1 1 16 16 CYS HB3 H 1 3.368 0.030 . 2 . . . . 16 CYS HB3 . 11346 1 93 . 1 1 16 16 CYS C C 13 174.750 0.300 . 1 . . . . 16 CYS C . 11346 1 94 . 1 1 16 16 CYS CA C 13 52.797 0.300 . 1 . . . . 16 CYS CA . 11346 1 95 . 1 1 16 16 CYS CB C 13 39.350 0.300 . 1 . . . . 16 CYS CB . 11346 1 96 . 1 1 16 16 CYS N N 15 117.718 0.300 . 1 . . . . 16 CYS N . 11346 1 97 . 1 1 17 17 SER H H 1 8.639 0.030 . 1 . . . . 17 SER H . 11346 1 98 . 1 1 18 18 ARG HA H 1 4.224 0.030 . 1 . . . . 18 ARG HA . 11346 1 99 . 1 1 18 18 ARG HB2 H 1 1.834 0.030 . 2 . . . . 18 ARG HB2 . 11346 1 100 . 1 1 18 18 ARG HB3 H 1 1.913 0.030 . 2 . . . . 18 ARG HB3 . 11346 1 101 . 1 1 18 18 ARG HD2 H 1 3.295 0.030 . 1 . . . . 18 ARG HD2 . 11346 1 102 . 1 1 18 18 ARG HD3 H 1 3.295 0.030 . 1 . . . . 18 ARG HD3 . 11346 1 103 . 1 1 18 18 ARG HG2 H 1 1.813 0.030 . 2 . . . . 18 ARG HG2 . 11346 1 104 . 1 1 18 18 ARG HG3 H 1 1.703 0.030 . 2 . . . . 18 ARG HG3 . 11346 1 105 . 1 1 18 18 ARG CA C 13 58.438 0.300 . 1 . . . . 18 ARG CA . 11346 1 106 . 1 1 18 18 ARG CB C 13 29.720 0.300 . 1 . . . . 18 ARG CB . 11346 1 107 . 1 1 18 18 ARG CD C 13 43.382 0.300 . 1 . . . . 18 ARG CD . 11346 1 108 . 1 1 18 18 ARG CG C 13 27.026 0.300 . 1 . . . . 18 ARG CG . 11346 1 109 . 1 1 19 19 GLY H H 1 9.205 0.030 . 1 . . . . 19 GLY H . 11346 1 110 . 1 1 19 19 GLY HA2 H 1 3.762 0.030 . 2 . . . . 19 GLY HA2 . 11346 1 111 . 1 1 19 19 GLY HA3 H 1 4.463 0.030 . 2 . . . . 19 GLY HA3 . 11346 1 112 . 1 1 19 19 GLY C C 13 173.234 0.300 . 1 . . . . 19 GLY C . 11346 1 113 . 1 1 19 19 GLY CA C 13 45.041 0.300 . 1 . . . . 19 GLY CA . 11346 1 114 . 1 1 19 19 GLY N N 15 115.133 0.300 . 1 . . . . 19 GLY N . 11346 1 115 . 1 1 20 20 SER H H 1 8.485 0.030 . 1 . . . . 20 SER H . 11346 1 116 . 1 1 20 20 SER HA H 1 5.561 0.030 . 1 . . . . 20 SER HA . 11346 1 117 . 1 1 20 20 SER HB2 H 1 3.675 0.030 . 2 . . . . 20 SER HB2 . 11346 1 118 . 1 1 20 20 SER HB3 H 1 3.614 0.030 . 2 . . . . 20 SER HB3 . 11346 1 119 . 1 1 20 20 SER C C 13 172.792 0.300 . 1 . . . . 20 SER C . 11346 1 120 . 1 1 20 20 SER CA C 13 57.818 0.300 . 1 . . . . 20 SER CA . 11346 1 121 . 1 1 20 20 SER CB C 13 67.280 0.300 . 1 . . . . 20 SER CB . 11346 1 122 . 1 1 20 20 SER N N 15 117.054 0.300 . 1 . . . . 20 SER N . 11346 1 123 . 1 1 21 21 SER H H 1 8.895 0.030 . 1 . . . . 21 SER H . 11346 1 124 . 1 1 21 21 SER HA H 1 4.689 0.030 . 1 . . . . 21 SER HA . 11346 1 125 . 1 1 21 21 SER HB2 H 1 3.644 0.030 . 2 . . . . 21 SER HB2 . 11346 1 126 . 1 1 21 21 SER HB3 H 1 3.777 0.030 . 2 . . . . 21 SER HB3 . 11346 1 127 . 1 1 21 21 SER C C 13 173.977 0.300 . 1 . . . . 21 SER C . 11346 1 128 . 1 1 21 21 SER CA C 13 57.154 0.300 . 1 . . . . 21 SER CA . 11346 1 129 . 1 1 21 21 SER CB C 13 66.834 0.300 . 1 . . . . 21 SER CB . 11346 1 130 . 1 1 21 21 SER N N 15 113.798 0.300 . 1 . . . . 21 SER N . 11346 1 131 . 1 1 22 22 TRP H H 1 8.910 0.030 . 1 . . . . 22 TRP H . 11346 1 132 . 1 1 22 22 TRP HA H 1 4.264 0.030 . 1 . . . . 22 TRP HA . 11346 1 133 . 1 1 22 22 TRP HB2 H 1 3.155 0.030 . 2 . . . . 22 TRP HB2 . 11346 1 134 . 1 1 22 22 TRP HB3 H 1 3.355 0.030 . 2 . . . . 22 TRP HB3 . 11346 1 135 . 1 1 22 22 TRP HD1 H 1 7.017 0.030 . 1 . . . . 22 TRP HD1 . 11346 1 136 . 1 1 22 22 TRP HE1 H 1 10.289 0.030 . 1 . . . . 22 TRP HE1 . 11346 1 137 . 1 1 22 22 TRP HE3 H 1 7.371 0.030 . 1 . . . . 22 TRP HE3 . 11346 1 138 . 1 1 22 22 TRP HH2 H 1 7.008 0.030 . 1 . . . . 22 TRP HH2 . 11346 1 139 . 1 1 22 22 TRP HZ2 H 1 7.594 0.030 . 1 . . . . 22 TRP HZ2 . 11346 1 140 . 1 1 22 22 TRP HZ3 H 1 7.021 0.030 . 1 . . . . 22 TRP HZ3 . 11346 1 141 . 1 1 22 22 TRP C C 13 175.818 0.300 . 1 . . . . 22 TRP C . 11346 1 142 . 1 1 22 22 TRP CA C 13 59.249 0.300 . 1 . . . . 22 TRP CA . 11346 1 143 . 1 1 22 22 TRP CB C 13 30.430 0.300 . 1 . . . . 22 TRP CB . 11346 1 144 . 1 1 22 22 TRP CD1 C 13 126.682 0.300 . 1 . . . . 22 TRP CD1 . 11346 1 145 . 1 1 22 22 TRP CE3 C 13 120.584 0.300 . 1 . . . . 22 TRP CE3 . 11346 1 146 . 1 1 22 22 TRP CH2 C 13 124.818 0.300 . 1 . . . . 22 TRP CH2 . 11346 1 147 . 1 1 22 22 TRP CZ2 C 13 114.777 0.300 . 1 . . . . 22 TRP CZ2 . 11346 1 148 . 1 1 22 22 TRP CZ3 C 13 121.465 0.300 . 1 . . . . 22 TRP CZ3 . 11346 1 149 . 1 1 22 22 TRP N N 15 128.513 0.300 . 1 . . . . 22 TRP N . 11346 1 150 . 1 1 22 22 TRP NE1 N 15 128.695 0.300 . 1 . . . . 22 TRP NE1 . 11346 1 151 . 1 1 23 23 SER H H 1 7.762 0.030 . 1 . . . . 23 SER H . 11346 1 152 . 1 1 23 23 SER HA H 1 4.718 0.030 . 1 . . . . 23 SER HA . 11346 1 153 . 1 1 23 23 SER HB2 H 1 3.651 0.030 . 2 . . . . 23 SER HB2 . 11346 1 154 . 1 1 23 23 SER HB3 H 1 3.789 0.030 . 2 . . . . 23 SER HB3 . 11346 1 155 . 1 1 23 23 SER C C 13 173.965 0.300 . 1 . . . . 23 SER C . 11346 1 156 . 1 1 23 23 SER CA C 13 54.629 0.300 . 1 . . . . 23 SER CA . 11346 1 157 . 1 1 23 23 SER CB C 13 64.529 0.300 . 1 . . . . 23 SER CB . 11346 1 158 . 1 1 23 23 SER N N 15 122.453 0.300 . 1 . . . . 23 SER N . 11346 1 159 . 1 1 24 24 ALA H H 1 8.480 0.030 . 1 . . . . 24 ALA H . 11346 1 160 . 1 1 24 24 ALA HA H 1 4.293 0.030 . 1 . . . . 24 ALA HA . 11346 1 161 . 1 1 24 24 ALA HB1 H 1 1.599 0.030 . 1 . . . . 24 ALA HB . 11346 1 162 . 1 1 24 24 ALA HB2 H 1 1.599 0.030 . 1 . . . . 24 ALA HB . 11346 1 163 . 1 1 24 24 ALA HB3 H 1 1.599 0.030 . 1 . . . . 24 ALA HB . 11346 1 164 . 1 1 24 24 ALA C C 13 180.844 0.300 . 1 . . . . 24 ALA C . 11346 1 165 . 1 1 24 24 ALA CA C 13 54.358 0.300 . 1 . . . . 24 ALA CA . 11346 1 166 . 1 1 24 24 ALA CB C 13 18.268 0.300 . 1 . . . . 24 ALA CB . 11346 1 167 . 1 1 24 24 ALA N N 15 133.675 0.300 . 1 . . . . 24 ALA N . 11346 1 168 . 1 1 25 25 ASP H H 1 10.011 0.030 . 1 . . . . 25 ASP H . 11346 1 169 . 1 1 25 25 ASP HA H 1 4.339 0.030 . 1 . . . . 25 ASP HA . 11346 1 170 . 1 1 25 25 ASP HB2 H 1 2.516 0.030 . 2 . . . . 25 ASP HB2 . 11346 1 171 . 1 1 25 25 ASP HB3 H 1 2.573 0.030 . 2 . . . . 25 ASP HB3 . 11346 1 172 . 1 1 25 25 ASP C C 13 178.263 0.300 . 1 . . . . 25 ASP C . 11346 1 173 . 1 1 25 25 ASP CA C 13 57.342 0.300 . 1 . . . . 25 ASP CA . 11346 1 174 . 1 1 25 25 ASP CB C 13 40.657 0.300 . 1 . . . . 25 ASP CB . 11346 1 175 . 1 1 25 25 ASP N N 15 120.418 0.300 . 1 . . . . 25 ASP N . 11346 1 176 . 1 1 26 26 LEU H H 1 7.608 0.030 . 1 . . . . 26 LEU H . 11346 1 177 . 1 1 26 26 LEU HA H 1 4.327 0.030 . 1 . . . . 26 LEU HA . 11346 1 178 . 1 1 26 26 LEU HB2 H 1 1.281 0.030 . 2 . . . . 26 LEU HB2 . 11346 1 179 . 1 1 26 26 LEU HB3 H 1 1.421 0.030 . 2 . . . . 26 LEU HB3 . 11346 1 180 . 1 1 26 26 LEU HD11 H 1 1.005 0.030 . 1 . . . . 26 LEU HD1 . 11346 1 181 . 1 1 26 26 LEU HD12 H 1 1.005 0.030 . 1 . . . . 26 LEU HD1 . 11346 1 182 . 1 1 26 26 LEU HD13 H 1 1.005 0.030 . 1 . . . . 26 LEU HD1 . 11346 1 183 . 1 1 26 26 LEU HD21 H 1 0.850 0.030 . 1 . . . . 26 LEU HD2 . 11346 1 184 . 1 1 26 26 LEU HD22 H 1 0.850 0.030 . 1 . . . . 26 LEU HD2 . 11346 1 185 . 1 1 26 26 LEU HD23 H 1 0.850 0.030 . 1 . . . . 26 LEU HD2 . 11346 1 186 . 1 1 26 26 LEU HG H 1 1.629 0.030 . 1 . . . . 26 LEU HG . 11346 1 187 . 1 1 26 26 LEU C C 13 175.795 0.300 . 1 . . . . 26 LEU C . 11346 1 188 . 1 1 26 26 LEU CA C 13 53.945 0.300 . 1 . . . . 26 LEU CA . 11346 1 189 . 1 1 26 26 LEU CB C 13 42.504 0.300 . 1 . . . . 26 LEU CB . 11346 1 190 . 1 1 26 26 LEU CD1 C 13 25.484 0.300 . 2 . . . . 26 LEU CD1 . 11346 1 191 . 1 1 26 26 LEU CD2 C 13 22.322 0.300 . 2 . . . . 26 LEU CD2 . 11346 1 192 . 1 1 26 26 LEU CG C 13 27.395 0.300 . 1 . . . . 26 LEU CG . 11346 1 193 . 1 1 26 26 LEU N N 15 115.915 0.300 . 1 . . . . 26 LEU N . 11346 1 194 . 1 1 27 27 ASP H H 1 7.961 0.030 . 1 . . . . 27 ASP H . 11346 1 195 . 1 1 27 27 ASP HA H 1 4.089 0.030 . 1 . . . . 27 ASP HA . 11346 1 196 . 1 1 27 27 ASP HB2 H 1 2.308 0.030 . 2 . . . . 27 ASP HB2 . 11346 1 197 . 1 1 27 27 ASP HB3 H 1 3.168 0.030 . 2 . . . . 27 ASP HB3 . 11346 1 198 . 1 1 27 27 ASP C C 13 174.193 0.300 . 1 . . . . 27 ASP C . 11346 1 199 . 1 1 27 27 ASP CA C 13 55.197 0.300 . 1 . . . . 27 ASP CA . 11346 1 200 . 1 1 27 27 ASP CB C 13 40.456 0.300 . 1 . . . . 27 ASP CB . 11346 1 201 . 1 1 27 27 ASP N N 15 123.097 0.300 . 1 . . . . 27 ASP N . 11346 1 202 . 1 1 28 28 LYS H H 1 6.520 0.030 . 1 . . . . 28 LYS H . 11346 1 203 . 1 1 28 28 LYS HA H 1 4.189 0.030 . 1 . . . . 28 LYS HA . 11346 1 204 . 1 1 28 28 LYS HB2 H 1 1.494 0.030 . 2 . . . . 28 LYS HB2 . 11346 1 205 . 1 1 28 28 LYS HB3 H 1 1.775 0.030 . 2 . . . . 28 LYS HB3 . 11346 1 206 . 1 1 28 28 LYS HD2 H 1 1.523 0.030 . 2 . . . . 28 LYS HD2 . 11346 1 207 . 1 1 28 28 LYS HD3 H 1 1.597 0.030 . 2 . . . . 28 LYS HD3 . 11346 1 208 . 1 1 28 28 LYS HE2 H 1 2.997 0.030 . 2 . . . . 28 LYS HE2 . 11346 1 209 . 1 1 28 28 LYS HE3 H 1 2.891 0.030 . 2 . . . . 28 LYS HE3 . 11346 1 210 . 1 1 28 28 LYS HG2 H 1 1.012 0.030 . 2 . . . . 28 LYS HG2 . 11346 1 211 . 1 1 28 28 LYS HG3 H 1 0.767 0.030 . 2 . . . . 28 LYS HG3 . 11346 1 212 . 1 1 28 28 LYS C C 13 175.110 0.300 . 1 . . . . 28 LYS C . 11346 1 213 . 1 1 28 28 LYS CA C 13 55.429 0.300 . 1 . . . . 28 LYS CA . 11346 1 214 . 1 1 28 28 LYS CB C 13 34.519 0.300 . 1 . . . . 28 LYS CB . 11346 1 215 . 1 1 28 28 LYS CD C 13 29.369 0.300 . 1 . . . . 28 LYS CD . 11346 1 216 . 1 1 28 28 LYS CE C 13 41.845 0.300 . 1 . . . . 28 LYS CE . 11346 1 217 . 1 1 28 28 LYS CG C 13 22.228 0.300 . 1 . . . . 28 LYS CG . 11346 1 218 . 1 1 28 28 LYS N N 15 110.102 0.300 . 1 . . . . 28 LYS N . 11346 1 219 . 1 1 29 29 CYS H H 1 8.692 0.030 . 1 . . . . 29 CYS H . 11346 1 220 . 1 1 29 29 CYS HA H 1 4.545 0.030 . 1 . . . . 29 CYS HA . 11346 1 221 . 1 1 29 29 CYS HB2 H 1 2.731 0.030 . 2 . . . . 29 CYS HB2 . 11346 1 222 . 1 1 29 29 CYS HB3 H 1 2.951 0.030 . 2 . . . . 29 CYS HB3 . 11346 1 223 . 1 1 29 29 CYS C C 13 174.291 0.300 . 1 . . . . 29 CYS C . 11346 1 224 . 1 1 29 29 CYS CA C 13 56.007 0.300 . 1 . . . . 29 CYS CA . 11346 1 225 . 1 1 29 29 CYS CB C 13 41.510 0.300 . 1 . . . . 29 CYS CB . 11346 1 226 . 1 1 29 29 CYS N N 15 119.263 0.300 . 1 . . . . 29 CYS N . 11346 1 227 . 1 1 30 30 MET H H 1 8.538 0.030 . 1 . . . . 30 MET H . 11346 1 228 . 1 1 30 30 MET HA H 1 4.633 0.030 . 1 . . . . 30 MET HA . 11346 1 229 . 1 1 30 30 MET HB2 H 1 0.663 0.030 . 2 . . . . 30 MET HB2 . 11346 1 230 . 1 1 30 30 MET HB3 H 1 0.087 0.030 . 2 . . . . 30 MET HB3 . 11346 1 231 . 1 1 30 30 MET HE1 H 1 1.872 0.030 . 1 . . . . 30 MET HE . 11346 1 232 . 1 1 30 30 MET HE2 H 1 1.872 0.030 . 1 . . . . 30 MET HE . 11346 1 233 . 1 1 30 30 MET HE3 H 1 1.872 0.030 . 1 . . . . 30 MET HE . 11346 1 234 . 1 1 30 30 MET HG2 H 1 1.787 0.030 . 1 . . . . 30 MET HG2 . 11346 1 235 . 1 1 30 30 MET HG3 H 1 1.787 0.030 . 1 . . . . 30 MET HG3 . 11346 1 236 . 1 1 30 30 MET C C 13 174.830 0.300 . 1 . . . . 30 MET C . 11346 1 237 . 1 1 30 30 MET CA C 13 51.777 0.300 . 1 . . . . 30 MET CA . 11346 1 238 . 1 1 30 30 MET CB C 13 32.153 0.300 . 1 . . . . 30 MET CB . 11346 1 239 . 1 1 30 30 MET CE C 13 16.330 0.300 . 1 . . . . 30 MET CE . 11346 1 240 . 1 1 30 30 MET CG C 13 32.549 0.300 . 1 . . . . 30 MET CG . 11346 1 241 . 1 1 30 30 MET N N 15 122.517 0.300 . 1 . . . . 30 MET N . 11346 1 242 . 1 1 31 31 ASP H H 1 8.125 0.030 . 1 . . . . 31 ASP H . 11346 1 243 . 1 1 31 31 ASP HA H 1 4.467 0.030 . 1 . . . . 31 ASP HA . 11346 1 244 . 1 1 31 31 ASP HB2 H 1 2.625 0.030 . 2 . . . . 31 ASP HB2 . 11346 1 245 . 1 1 31 31 ASP HB3 H 1 2.759 0.030 . 2 . . . . 31 ASP HB3 . 11346 1 246 . 1 1 31 31 ASP C C 13 177.776 0.300 . 1 . . . . 31 ASP C . 11346 1 247 . 1 1 31 31 ASP CA C 13 54.823 0.300 . 1 . . . . 31 ASP CA . 11346 1 248 . 1 1 31 31 ASP CB C 13 41.940 0.300 . 1 . . . . 31 ASP CB . 11346 1 249 . 1 1 31 31 ASP N N 15 120.178 0.300 . 1 . . . . 31 ASP N . 11346 1 250 . 1 1 32 32 CYS H H 1 8.978 0.030 . 1 . . . . 32 CYS H . 11346 1 251 . 1 1 32 32 CYS HA H 1 4.769 0.030 . 1 . . . . 32 CYS HA . 11346 1 252 . 1 1 32 32 CYS HB2 H 1 2.980 0.030 . 2 . . . . 32 CYS HB2 . 11346 1 253 . 1 1 32 32 CYS HB3 H 1 3.183 0.030 . 2 . . . . 32 CYS HB3 . 11346 1 254 . 1 1 32 32 CYS C C 13 177.503 0.300 . 1 . . . . 32 CYS C . 11346 1 255 . 1 1 32 32 CYS CA C 13 57.654 0.300 . 1 . . . . 32 CYS CA . 11346 1 256 . 1 1 32 32 CYS CB C 13 39.675 0.300 . 1 . . . . 32 CYS CB . 11346 1 257 . 1 1 32 32 CYS N N 15 124.279 0.300 . 1 . . . . 32 CYS N . 11346 1 258 . 1 1 33 33 ALA H H 1 9.260 0.030 . 1 . . . . 33 ALA H . 11346 1 259 . 1 1 33 33 ALA HA H 1 4.189 0.030 . 1 . . . . 33 ALA HA . 11346 1 260 . 1 1 33 33 ALA HB1 H 1 1.520 0.030 . 1 . . . . 33 ALA HB . 11346 1 261 . 1 1 33 33 ALA HB2 H 1 1.520 0.030 . 1 . . . . 33 ALA HB . 11346 1 262 . 1 1 33 33 ALA HB3 H 1 1.520 0.030 . 1 . . . . 33 ALA HB . 11346 1 263 . 1 1 33 33 ALA C C 13 180.268 0.300 . 1 . . . . 33 ALA C . 11346 1 264 . 1 1 33 33 ALA CA C 13 55.413 0.300 . 1 . . . . 33 ALA CA . 11346 1 265 . 1 1 33 33 ALA CB C 13 18.271 0.300 . 1 . . . . 33 ALA CB . 11346 1 266 . 1 1 33 33 ALA N N 15 125.628 0.300 . 1 . . . . 33 ALA N . 11346 1 267 . 1 1 34 34 SER H H 1 7.789 0.030 . 1 . . . . 34 SER H . 11346 1 268 . 1 1 34 34 SER HA H 1 4.412 0.030 . 1 . . . . 34 SER HA . 11346 1 269 . 1 1 34 34 SER HB2 H 1 4.131 0.030 . 2 . . . . 34 SER HB2 . 11346 1 270 . 1 1 34 34 SER HB3 H 1 4.255 0.030 . 2 . . . . 34 SER HB3 . 11346 1 271 . 1 1 34 34 SER C C 13 175.466 0.300 . 1 . . . . 34 SER C . 11346 1 272 . 1 1 34 34 SER CA C 13 60.739 0.300 . 1 . . . . 34 SER CA . 11346 1 273 . 1 1 34 34 SER CB C 13 63.367 0.300 . 1 . . . . 34 SER CB . 11346 1 274 . 1 1 34 34 SER N N 15 111.946 0.300 . 1 . . . . 34 SER N . 11346 1 275 . 1 1 35 35 CYS H H 1 8.015 0.030 . 1 . . . . 35 CYS H . 11346 1 276 . 1 1 35 35 CYS HA H 1 4.194 0.030 . 1 . . . . 35 CYS HA . 11346 1 277 . 1 1 35 35 CYS HB2 H 1 3.094 0.030 . 1 . . . . 35 CYS HB2 . 11346 1 278 . 1 1 35 35 CYS HB3 H 1 3.094 0.030 . 1 . . . . 35 CYS HB3 . 11346 1 279 . 1 1 35 35 CYS C C 13 174.891 0.300 . 1 . . . . 35 CYS C . 11346 1 280 . 1 1 35 35 CYS CA C 13 58.715 0.300 . 1 . . . . 35 CYS CA . 11346 1 281 . 1 1 35 35 CYS CB C 13 40.922 0.300 . 1 . . . . 35 CYS CB . 11346 1 282 . 1 1 35 35 CYS N N 15 119.530 0.300 . 1 . . . . 35 CYS N . 11346 1 283 . 1 1 36 36 ARG H H 1 7.307 0.030 . 1 . . . . 36 ARG H . 11346 1 284 . 1 1 36 36 ARG HA H 1 4.051 0.030 . 1 . . . . 36 ARG HA . 11346 1 285 . 1 1 36 36 ARG HB2 H 1 1.909 0.030 . 1 . . . . 36 ARG HB2 . 11346 1 286 . 1 1 36 36 ARG HB3 H 1 1.909 0.030 . 1 . . . . 36 ARG HB3 . 11346 1 287 . 1 1 36 36 ARG HD2 H 1 3.268 0.030 . 1 . . . . 36 ARG HD2 . 11346 1 288 . 1 1 36 36 ARG HD3 H 1 3.268 0.030 . 1 . . . . 36 ARG HD3 . 11346 1 289 . 1 1 36 36 ARG HG2 H 1 1.745 0.030 . 2 . . . . 36 ARG HG2 . 11346 1 290 . 1 1 36 36 ARG HG3 H 1 1.656 0.030 . 2 . . . . 36 ARG HG3 . 11346 1 291 . 1 1 36 36 ARG C C 13 177.184 0.300 . 1 . . . . 36 ARG C . 11346 1 292 . 1 1 36 36 ARG CA C 13 58.890 0.300 . 1 . . . . 36 ARG CA . 11346 1 293 . 1 1 36 36 ARG CB C 13 29.517 0.300 . 1 . . . . 36 ARG CB . 11346 1 294 . 1 1 36 36 ARG CD C 13 43.273 0.300 . 1 . . . . 36 ARG CD . 11346 1 295 . 1 1 36 36 ARG CG C 13 27.185 0.300 . 1 . . . . 36 ARG CG . 11346 1 296 . 1 1 36 36 ARG N N 15 118.023 0.300 . 1 . . . . 36 ARG N . 11346 1 297 . 1 1 37 37 ALA H H 1 7.742 0.030 . 1 . . . . 37 ALA H . 11346 1 298 . 1 1 37 37 ALA HA H 1 4.426 0.030 . 1 . . . . 37 ALA HA . 11346 1 299 . 1 1 37 37 ALA HB1 H 1 1.492 0.030 . 1 . . . . 37 ALA HB . 11346 1 300 . 1 1 37 37 ALA HB2 H 1 1.492 0.030 . 1 . . . . 37 ALA HB . 11346 1 301 . 1 1 37 37 ALA HB3 H 1 1.492 0.030 . 1 . . . . 37 ALA HB . 11346 1 302 . 1 1 37 37 ALA C C 13 178.174 0.300 . 1 . . . . 37 ALA C . 11346 1 303 . 1 1 37 37 ALA CA C 13 52.940 0.300 . 1 . . . . 37 ALA CA . 11346 1 304 . 1 1 37 37 ALA CB C 13 19.871 0.300 . 1 . . . . 37 ALA CB . 11346 1 305 . 1 1 37 37 ALA N N 15 118.625 0.300 . 1 . . . . 37 ALA N . 11346 1 306 . 1 1 38 38 ARG H H 1 7.728 0.030 . 1 . . . . 38 ARG H . 11346 1 307 . 1 1 38 38 ARG HA H 1 4.857 0.030 . 1 . . . . 38 ARG HA . 11346 1 308 . 1 1 38 38 ARG HB2 H 1 1.702 0.030 . 1 . . . . 38 ARG HB2 . 11346 1 309 . 1 1 38 38 ARG HB3 H 1 1.702 0.030 . 1 . . . . 38 ARG HB3 . 11346 1 310 . 1 1 38 38 ARG HD2 H 1 3.285 0.030 . 2 . . . . 38 ARG HD2 . 11346 1 311 . 1 1 38 38 ARG HD3 H 1 3.219 0.030 . 2 . . . . 38 ARG HD3 . 11346 1 312 . 1 1 38 38 ARG HG2 H 1 1.530 0.030 . 2 . . . . 38 ARG HG2 . 11346 1 313 . 1 1 38 38 ARG HG3 H 1 1.599 0.030 . 2 . . . . 38 ARG HG3 . 11346 1 314 . 1 1 38 38 ARG C C 13 173.598 0.300 . 1 . . . . 38 ARG C . 11346 1 315 . 1 1 38 38 ARG CA C 13 53.578 0.300 . 1 . . . . 38 ARG CA . 11346 1 316 . 1 1 38 38 ARG CB C 13 30.467 0.300 . 1 . . . . 38 ARG CB . 11346 1 317 . 1 1 38 38 ARG CD C 13 43.578 0.300 . 1 . . . . 38 ARG CD . 11346 1 318 . 1 1 38 38 ARG CG C 13 26.878 0.300 . 1 . . . . 38 ARG CG . 11346 1 319 . 1 1 38 38 ARG N N 15 116.531 0.300 . 1 . . . . 38 ARG N . 11346 1 320 . 1 1 39 39 PRO HA H 1 4.728 0.030 . 1 . . . . 39 PRO HA . 11346 1 321 . 1 1 39 39 PRO HB2 H 1 1.707 0.030 . 2 . . . . 39 PRO HB2 . 11346 1 322 . 1 1 39 39 PRO HB3 H 1 2.323 0.030 . 2 . . . . 39 PRO HB3 . 11346 1 323 . 1 1 39 39 PRO HD2 H 1 3.234 0.030 . 2 . . . . 39 PRO HD2 . 11346 1 324 . 1 1 39 39 PRO HD3 H 1 3.564 0.030 . 2 . . . . 39 PRO HD3 . 11346 1 325 . 1 1 39 39 PRO HG2 H 1 1.436 0.030 . 2 . . . . 39 PRO HG2 . 11346 1 326 . 1 1 39 39 PRO HG3 H 1 1.901 0.030 . 2 . . . . 39 PRO HG3 . 11346 1 327 . 1 1 39 39 PRO C C 13 177.159 0.300 . 1 . . . . 39 PRO C . 11346 1 328 . 1 1 39 39 PRO CA C 13 64.900 0.300 . 1 . . . . 39 PRO CA . 11346 1 329 . 1 1 39 39 PRO CB C 13 32.243 0.300 . 1 . . . . 39 PRO CB . 11346 1 330 . 1 1 39 39 PRO CD C 13 50.497 0.300 . 1 . . . . 39 PRO CD . 11346 1 331 . 1 1 39 39 PRO CG C 13 26.431 0.300 . 1 . . . . 39 PRO CG . 11346 1 332 . 1 1 40 40 HIS H H 1 8.091 0.030 . 1 . . . . 40 HIS H . 11346 1 333 . 1 1 40 40 HIS HA H 1 4.571 0.030 . 1 . . . . 40 HIS HA . 11346 1 334 . 1 1 40 40 HIS HB2 H 1 3.086 0.030 . 2 . . . . 40 HIS HB2 . 11346 1 335 . 1 1 40 40 HIS HB3 H 1 3.168 0.030 . 2 . . . . 40 HIS HB3 . 11346 1 336 . 1 1 40 40 HIS HD2 H 1 6.998 0.030 . 1 . . . . 40 HIS HD2 . 11346 1 337 . 1 1 40 40 HIS HE1 H 1 7.813 0.030 . 1 . . . . 40 HIS HE1 . 11346 1 338 . 1 1 40 40 HIS C C 13 175.701 0.300 . 1 . . . . 40 HIS C . 11346 1 339 . 1 1 40 40 HIS CA C 13 55.810 0.300 . 1 . . . . 40 HIS CA . 11346 1 340 . 1 1 40 40 HIS CB C 13 29.469 0.300 . 1 . . . . 40 HIS CB . 11346 1 341 . 1 1 40 40 HIS CD2 C 13 119.316 0.300 . 1 . . . . 40 HIS CD2 . 11346 1 342 . 1 1 40 40 HIS CE1 C 13 138.538 0.300 . 1 . . . . 40 HIS CE1 . 11346 1 343 . 1 1 40 40 HIS N N 15 115.739 0.300 . 1 . . . . 40 HIS N . 11346 1 344 . 1 1 41 41 SER H H 1 6.897 0.030 . 1 . . . . 41 SER H . 11346 1 345 . 1 1 41 41 SER HA H 1 4.232 0.030 . 1 . . . . 41 SER HA . 11346 1 346 . 1 1 41 41 SER HB2 H 1 3.079 0.030 . 2 . . . . 41 SER HB2 . 11346 1 347 . 1 1 41 41 SER HB3 H 1 3.627 0.030 . 2 . . . . 41 SER HB3 . 11346 1 348 . 1 1 41 41 SER C C 13 174.990 0.300 . 1 . . . . 41 SER C . 11346 1 349 . 1 1 41 41 SER CA C 13 58.970 0.300 . 1 . . . . 41 SER CA . 11346 1 350 . 1 1 41 41 SER CB C 13 64.128 0.300 . 1 . . . . 41 SER CB . 11346 1 351 . 1 1 41 41 SER N N 15 116.117 0.300 . 1 . . . . 41 SER N . 11346 1 352 . 1 1 42 42 ASP H H 1 9.499 0.030 . 1 . . . . 42 ASP H . 11346 1 353 . 1 1 42 42 ASP HA H 1 4.123 0.030 . 1 . . . . 42 ASP HA . 11346 1 354 . 1 1 42 42 ASP HB2 H 1 3.006 0.030 . 1 . . . . 42 ASP HB2 . 11346 1 355 . 1 1 42 42 ASP HB3 H 1 3.006 0.030 . 1 . . . . 42 ASP HB3 . 11346 1 356 . 1 1 42 42 ASP C C 13 179.256 0.300 . 1 . . . . 42 ASP C . 11346 1 357 . 1 1 42 42 ASP CA C 13 57.373 0.300 . 1 . . . . 42 ASP CA . 11346 1 358 . 1 1 42 42 ASP CB C 13 38.460 0.300 . 1 . . . . 42 ASP CB . 11346 1 359 . 1 1 42 42 ASP N N 15 128.969 0.300 . 1 . . . . 42 ASP N . 11346 1 360 . 1 1 43 43 PHE H H 1 8.658 0.030 . 1 . . . . 43 PHE H . 11346 1 361 . 1 1 43 43 PHE HA H 1 4.538 0.030 . 1 . . . . 43 PHE HA . 11346 1 362 . 1 1 43 43 PHE HB2 H 1 2.492 0.030 . 2 . . . . 43 PHE HB2 . 11346 1 363 . 1 1 43 43 PHE HB3 H 1 2.924 0.030 . 2 . . . . 43 PHE HB3 . 11346 1 364 . 1 1 43 43 PHE HD1 H 1 7.024 0.030 . 1 . . . . 43 PHE HD1 . 11346 1 365 . 1 1 43 43 PHE HD2 H 1 7.024 0.030 . 1 . . . . 43 PHE HD2 . 11346 1 366 . 1 1 43 43 PHE HE1 H 1 7.436 0.030 . 1 . . . . 43 PHE HE1 . 11346 1 367 . 1 1 43 43 PHE HE2 H 1 7.436 0.030 . 1 . . . . 43 PHE HE2 . 11346 1 368 . 1 1 43 43 PHE HZ H 1 7.186 0.030 . 1 . . . . 43 PHE HZ . 11346 1 369 . 1 1 43 43 PHE C C 13 176.579 0.300 . 1 . . . . 43 PHE C . 11346 1 370 . 1 1 43 43 PHE CA C 13 57.290 0.300 . 1 . . . . 43 PHE CA . 11346 1 371 . 1 1 43 43 PHE CB C 13 38.370 0.300 . 1 . . . . 43 PHE CB . 11346 1 372 . 1 1 43 43 PHE CD1 C 13 131.646 0.300 . 1 . . . . 43 PHE CD1 . 11346 1 373 . 1 1 43 43 PHE CD2 C 13 131.646 0.300 . 1 . . . . 43 PHE CD2 . 11346 1 374 . 1 1 43 43 PHE CE1 C 13 133.281 0.300 . 1 . . . . 43 PHE CE1 . 11346 1 375 . 1 1 43 43 PHE CE2 C 13 133.281 0.300 . 1 . . . . 43 PHE CE2 . 11346 1 376 . 1 1 43 43 PHE CZ C 13 130.328 0.300 . 1 . . . . 43 PHE CZ . 11346 1 377 . 1 1 43 43 PHE N N 15 118.219 0.300 . 1 . . . . 43 PHE N . 11346 1 378 . 1 1 44 44 CYS H H 1 7.345 0.030 . 1 . . . . 44 CYS H . 11346 1 379 . 1 1 44 44 CYS HA H 1 4.164 0.030 . 1 . . . . 44 CYS HA . 11346 1 380 . 1 1 44 44 CYS HB2 H 1 2.795 0.030 . 2 . . . . 44 CYS HB2 . 11346 1 381 . 1 1 44 44 CYS HB3 H 1 3.039 0.030 . 2 . . . . 44 CYS HB3 . 11346 1 382 . 1 1 44 44 CYS C C 13 177.466 0.300 . 1 . . . . 44 CYS C . 11346 1 383 . 1 1 44 44 CYS CA C 13 57.973 0.300 . 1 . . . . 44 CYS CA . 11346 1 384 . 1 1 44 44 CYS CB C 13 37.979 0.300 . 1 . . . . 44 CYS CB . 11346 1 385 . 1 1 44 44 CYS N N 15 120.535 0.300 . 1 . . . . 44 CYS N . 11346 1 386 . 1 1 45 45 LEU H H 1 7.707 0.030 . 1 . . . . 45 LEU H . 11346 1 387 . 1 1 45 45 LEU HA H 1 4.233 0.030 . 1 . . . . 45 LEU HA . 11346 1 388 . 1 1 45 45 LEU HB2 H 1 1.709 0.030 . 2 . . . . 45 LEU HB2 . 11346 1 389 . 1 1 45 45 LEU HB3 H 1 1.828 0.030 . 2 . . . . 45 LEU HB3 . 11346 1 390 . 1 1 45 45 LEU HD11 H 1 0.999 0.030 . 1 . . . . 45 LEU HD1 . 11346 1 391 . 1 1 45 45 LEU HD12 H 1 0.999 0.030 . 1 . . . . 45 LEU HD1 . 11346 1 392 . 1 1 45 45 LEU HD13 H 1 0.999 0.030 . 1 . . . . 45 LEU HD1 . 11346 1 393 . 1 1 45 45 LEU HD21 H 1 0.927 0.030 . 1 . . . . 45 LEU HD2 . 11346 1 394 . 1 1 45 45 LEU HD22 H 1 0.927 0.030 . 1 . . . . 45 LEU HD2 . 11346 1 395 . 1 1 45 45 LEU HD23 H 1 0.927 0.030 . 1 . . . . 45 LEU HD2 . 11346 1 396 . 1 1 45 45 LEU HG H 1 1.759 0.030 . 1 . . . . 45 LEU HG . 11346 1 397 . 1 1 45 45 LEU C C 13 179.042 0.300 . 1 . . . . 45 LEU C . 11346 1 398 . 1 1 45 45 LEU CA C 13 58.058 0.300 . 1 . . . . 45 LEU CA . 11346 1 399 . 1 1 45 45 LEU CB C 13 41.179 0.300 . 1 . . . . 45 LEU CB . 11346 1 400 . 1 1 45 45 LEU CD1 C 13 24.569 0.300 . 2 . . . . 45 LEU CD1 . 11346 1 401 . 1 1 45 45 LEU CD2 C 13 23.721 0.300 . 2 . . . . 45 LEU CD2 . 11346 1 402 . 1 1 45 45 LEU CG C 13 27.065 0.300 . 1 . . . . 45 LEU CG . 11346 1 403 . 1 1 45 45 LEU N N 15 123.094 0.300 . 1 . . . . 45 LEU N . 11346 1 404 . 1 1 46 46 GLY H H 1 7.935 0.030 . 1 . . . . 46 GLY H . 11346 1 405 . 1 1 46 46 GLY HA2 H 1 3.988 0.030 . 2 . . . . 46 GLY HA2 . 11346 1 406 . 1 1 46 46 GLY HA3 H 1 4.288 0.030 . 2 . . . . 46 GLY HA3 . 11346 1 407 . 1 1 46 46 GLY C C 13 175.678 0.300 . 1 . . . . 46 GLY C . 11346 1 408 . 1 1 46 46 GLY CA C 13 45.561 0.300 . 1 . . . . 46 GLY CA . 11346 1 409 . 1 1 46 46 GLY N N 15 106.463 0.300 . 1 . . . . 46 GLY N . 11346 1 410 . 1 1 47 47 CYS H H 1 7.607 0.030 . 1 . . . . 47 CYS H . 11346 1 411 . 1 1 47 47 CYS HA H 1 4.633 0.030 . 1 . . . . 47 CYS HA . 11346 1 412 . 1 1 47 47 CYS HB2 H 1 3.322 0.030 . 2 . . . . 47 CYS HB2 . 11346 1 413 . 1 1 47 47 CYS HB3 H 1 3.210 0.030 . 2 . . . . 47 CYS HB3 . 11346 1 414 . 1 1 47 47 CYS C C 13 174.470 0.300 . 1 . . . . 47 CYS C . 11346 1 415 . 1 1 47 47 CYS CA C 13 57.250 0.300 . 1 . . . . 47 CYS CA . 11346 1 416 . 1 1 47 47 CYS CB C 13 40.754 0.300 . 1 . . . . 47 CYS CB . 11346 1 417 . 1 1 47 47 CYS N N 15 119.037 0.300 . 1 . . . . 47 CYS N . 11346 1 418 . 1 1 48 48 ALA H H 1 7.979 0.030 . 1 . . . . 48 ALA H . 11346 1 419 . 1 1 48 48 ALA HA H 1 4.328 0.030 . 1 . . . . 48 ALA HA . 11346 1 420 . 1 1 48 48 ALA HB1 H 1 1.491 0.030 . 1 . . . . 48 ALA HB . 11346 1 421 . 1 1 48 48 ALA HB2 H 1 1.491 0.030 . 1 . . . . 48 ALA HB . 11346 1 422 . 1 1 48 48 ALA HB3 H 1 1.491 0.030 . 1 . . . . 48 ALA HB . 11346 1 423 . 1 1 48 48 ALA C C 13 177.257 0.300 . 1 . . . . 48 ALA C . 11346 1 424 . 1 1 48 48 ALA CA C 13 52.855 0.300 . 1 . . . . 48 ALA CA . 11346 1 425 . 1 1 48 48 ALA CB C 13 18.999 0.300 . 1 . . . . 48 ALA CB . 11346 1 426 . 1 1 48 48 ALA N N 15 123.701 0.300 . 1 . . . . 48 ALA N . 11346 1 427 . 1 1 49 49 ALA H H 1 8.051 0.030 . 1 . . . . 49 ALA H . 11346 1 428 . 1 1 49 49 ALA HA H 1 4.359 0.030 . 1 . . . . 49 ALA HA . 11346 1 429 . 1 1 49 49 ALA HB1 H 1 1.451 0.030 . 1 . . . . 49 ALA HB . 11346 1 430 . 1 1 49 49 ALA HB2 H 1 1.451 0.030 . 1 . . . . 49 ALA HB . 11346 1 431 . 1 1 49 49 ALA HB3 H 1 1.451 0.030 . 1 . . . . 49 ALA HB . 11346 1 432 . 1 1 49 49 ALA C C 13 176.330 0.300 . 1 . . . . 49 ALA C . 11346 1 433 . 1 1 49 49 ALA CA C 13 52.317 0.300 . 1 . . . . 49 ALA CA . 11346 1 434 . 1 1 49 49 ALA CB C 13 19.232 0.300 . 1 . . . . 49 ALA CB . 11346 1 435 . 1 1 49 49 ALA N N 15 123.225 0.300 . 1 . . . . 49 ALA N . 11346 1 436 . 1 1 50 50 ALA H H 1 7.786 0.030 . 1 . . . . 50 ALA H . 11346 1 437 . 1 1 50 50 ALA HA H 1 4.142 0.030 . 1 . . . . 50 ALA HA . 11346 1 438 . 1 1 50 50 ALA HB1 H 1 1.382 0.030 . 1 . . . . 50 ALA HB . 11346 1 439 . 1 1 50 50 ALA HB2 H 1 1.382 0.030 . 1 . . . . 50 ALA HB . 11346 1 440 . 1 1 50 50 ALA HB3 H 1 1.382 0.030 . 1 . . . . 50 ALA HB . 11346 1 441 . 1 1 50 50 ALA CA C 13 53.818 0.300 . 1 . . . . 50 ALA CA . 11346 1 442 . 1 1 50 50 ALA CB C 13 20.247 0.300 . 1 . . . . 50 ALA CB . 11346 1 443 . 1 1 50 50 ALA N N 15 128.898 0.300 . 1 . . . . 50 ALA N . 11346 1 stop_ save_