data_6384 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6384 _Entry.Title ; Solution Structure of TACI_D2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-11-10 _Entry.Accession_date 2004-11-10 _Entry.Last_release_date 2004-11-10 _Entry.Original_release_date 2004-11-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 S. Hymowitz . G. . . 6384 2 D. Patel . R. . . 6384 3 H. Wallweber . J.A. . . 6384 4 S. Runyon . T. . . 6384 5 M. Yan . . . . 6384 6 J. Yin . . . . 6384 7 S. Shriver . K. . . 6384 8 N. Gordon . C. . . 6384 9 B. Pan . . . . 6384 10 N. Skelton . J. . . 6384 11 R. Kelley . F. . . 6384 12 M. Starovasnik . A. . . 6384 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6384 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 150 6384 '15N chemical shifts' 45 6384 '1H chemical shifts' 270 6384 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 . . 2005-01-14 . original BMRB . 6384 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6384 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15542592 _Citation.Full_citation . _Citation.Title ; Structures of APRIL-receptor complexes: like BCMA, TACI employs only a single cysteine-rich domain for high-affinity ligand binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 280 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 7218 _Citation.Page_last 7227 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Hymowitz . G. . . 6384 1 2 D. Patel . R. . . 6384 1 3 H. Wallweber . J.A. . . 6384 1 4 S. Runyon . T. . . 6384 1 5 M. Yan . . . . 6384 1 6 J. Yin . . . . 6384 1 7 S. Shriver . K. . . 6384 1 8 N. Gordon . C. . . 6384 1 9 B. Pan . . . . 6384 1 10 N. Skelton . J. . . 6384 1 11 R. Kelley . F. . . 6384 1 12 M. Starovasnik . A. . . 6384 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'TNF Receptor' 6384 1 'cysteine-rich domain' 6384 1 cytokine 6384 1 receptor 6384 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TACI_D2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TACI_D2 _Assembly.Entry_ID 6384 _Assembly.ID 1 _Assembly.Name 'Tumor necrosis factor receptor superfamily member 13B' _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 6384 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 TACI_D2 1 $TACI_D2 . . yes native . . . . . 6384 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 6384 1 2 disulfide single . 1 . 1 CYS 26 26 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 6384 1 3 disulfide single . 1 . 1 CYS 30 30 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . . . 6384 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 1XUT . . . . . . 6384 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID TACI_D2 abbreviation 6384 1 'Tumor necrosis factor receptor superfamily member 13B' system 6384 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TACI_D2 _Entity.Sf_category entity _Entity.Sf_framecode TACI_D2 _Entity.Entry_ID 6384 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TACI_D2 _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 ; GSPWSLSCRKEQGKFYDHLL RDCISCASICGQHPKQCAYF CENKLR ; _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 46 _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 1XU1 . 'The Crystal Structure Of April Bound To Taci' . . . . . 91.30 42 100.00 100.00 2.38e-16 . . . . 6384 1 2 no PDB 1XUT . 'Solution Structure Of Taci-Crd2' . . . . . 97.83 46 100.00 100.00 1.18e-18 . . . . 6384 1 3 no DBJ BAD97173 . 'tumor necrosis factor receptor 13B variant [Homo sapiens]' . . . . . 91.30 293 100.00 100.00 5.52e-17 . . . . 6384 1 4 no DBJ BAE16555 . 'TACI [Homo sapiens]' . . . . . 91.30 293 100.00 100.00 5.38e-17 . . . . 6384 1 5 no DBJ BAG36107 . 'unnamed protein product [Homo sapiens]' . . . . . 91.30 293 100.00 100.00 5.66e-17 . . . . 6384 1 6 no DBJ BAG64372 . 'unnamed protein product [Homo sapiens]' . . . . . 93.48 248 100.00 100.00 1.39e-18 . . . . 6384 1 7 no GenBank AAC51790 . 'transmembrane activator and CAML interactor [Homo sapiens]' . . . . . 91.30 293 100.00 100.00 5.38e-17 . . . . 6384 1 8 no GenBank AAI09393 . 'TNFRSF13B protein [Homo sapiens]' . . . . . 93.48 247 100.00 100.00 2.34e-18 . . . . 6384 1 9 no GenBank AAP57629 . 'transmembrane activator and CAML interactor [Homo sapiens]' . . . . . 93.48 247 100.00 100.00 2.34e-18 . . . . 6384 1 10 no GenBank ABK41894 . 'tumor necrosis factor receptor superfamily, member 13B [Homo sapiens]' . . . . . 91.30 293 100.00 100.00 5.38e-17 . . . . 6384 1 11 no GenBank EAW55728 . 'tumor necrosis factor receptor superfamily, member 13B, isoform CRA_a [Homo sapiens]' . . . . . 91.30 293 100.00 100.00 5.38e-17 . . . . 6384 1 12 no REF NP_036584 . 'tumor necrosis factor receptor 13B [Homo sapiens]' . . . . . 91.30 293 100.00 100.00 5.38e-17 . . . . 6384 1 13 no REF XP_001161260 . 'PREDICTED: similar to transmembrane activator and CAML interactor isoform 1 [Pan troglodytes]' . . . . . 91.30 156 100.00 100.00 1.09e-16 . . . . 6384 1 14 no REF XP_001161317 . 'PREDICTED: similar to transmembrane activator and CAML interactor isoform 2 [Pan troglodytes]' . . . . . 91.30 293 100.00 100.00 4.30e-17 . . . . 6384 1 15 no REF XP_001161361 . 'PREDICTED: similar to tumor necrosis factor receptor 13B variant isoform 3 [Pan troglodytes]' . . . . . 91.30 295 100.00 100.00 5.76e-17 . . . . 6384 1 16 no SWISS-PROT O14836 . 'Tumor necrosis factor receptor superfamily member 13B (Transmembrane activator and CAML interactor) (CD267 antigen)' . . . . . 91.30 293 100.00 100.00 5.38e-17 . . . . 6384 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID TACI_D2 abbreviation 6384 1 TACI_D2 common 6384 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 64 GLY . 6384 1 2 65 SER . 6384 1 3 66 PRO . 6384 1 4 67 TRP . 6384 1 5 68 SER . 6384 1 6 69 LEU . 6384 1 7 70 SER . 6384 1 8 71 CYS . 6384 1 9 72 ARG . 6384 1 10 73 LYS . 6384 1 11 74 GLU . 6384 1 12 75 GLN . 6384 1 13 76 GLY . 6384 1 14 77 LYS . 6384 1 15 78 PHE . 6384 1 16 79 TYR . 6384 1 17 80 ASP . 6384 1 18 81 HIS . 6384 1 19 82 LEU . 6384 1 20 83 LEU . 6384 1 21 84 ARG . 6384 1 22 85 ASP . 6384 1 23 86 CYS . 6384 1 24 87 ILE . 6384 1 25 88 SER . 6384 1 26 89 CYS . 6384 1 27 90 ALA . 6384 1 28 91 SER . 6384 1 29 92 ILE . 6384 1 30 93 CYS . 6384 1 31 94 GLY . 6384 1 32 95 GLN . 6384 1 33 96 HIS . 6384 1 34 97 PRO . 6384 1 35 98 LYS . 6384 1 36 99 GLN . 6384 1 37 100 CYS . 6384 1 38 101 ALA . 6384 1 39 102 TYR . 6384 1 40 103 PHE . 6384 1 41 104 CYS . 6384 1 42 105 GLU . 6384 1 43 106 ASN . 6384 1 44 107 LYS . 6384 1 45 108 LEU . 6384 1 46 109 ARG . 6384 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 6384 1 . SER 2 2 6384 1 . PRO 3 3 6384 1 . TRP 4 4 6384 1 . SER 5 5 6384 1 . LEU 6 6 6384 1 . SER 7 7 6384 1 . CYS 8 8 6384 1 . ARG 9 9 6384 1 . LYS 10 10 6384 1 . GLU 11 11 6384 1 . GLN 12 12 6384 1 . GLY 13 13 6384 1 . LYS 14 14 6384 1 . PHE 15 15 6384 1 . TYR 16 16 6384 1 . ASP 17 17 6384 1 . HIS 18 18 6384 1 . LEU 19 19 6384 1 . LEU 20 20 6384 1 . ARG 21 21 6384 1 . ASP 22 22 6384 1 . CYS 23 23 6384 1 . ILE 24 24 6384 1 . SER 25 25 6384 1 . CYS 26 26 6384 1 . ALA 27 27 6384 1 . SER 28 28 6384 1 . ILE 29 29 6384 1 . CYS 30 30 6384 1 . GLY 31 31 6384 1 . GLN 32 32 6384 1 . HIS 33 33 6384 1 . PRO 34 34 6384 1 . LYS 35 35 6384 1 . GLN 36 36 6384 1 . CYS 37 37 6384 1 . ALA 38 38 6384 1 . TYR 39 39 6384 1 . PHE 40 40 6384 1 . CYS 41 41 6384 1 . GLU 42 42 6384 1 . ASN 43 43 6384 1 . LYS 44 44 6384 1 . LEU 45 45 6384 1 . ARG 46 46 6384 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 6384 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $TACI_D2 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 6384 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 6384 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $TACI_D2 . 'recombinant technology' 'Escherichia coli' bacteria . . Escherichia coli BL21 . . . . . pET32-tacid2 . . . 6384 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6384 _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 TACI_D2 '[U-13C; U-15N]' . . 1 $TACI_D2 . . . 0.8 1.0 mM . . . . 6384 1 2 'sodium phosphate' . . . . . . . 50 . . mM . . . . 6384 1 3 'sodium chloride' . . . . . . . 150 . . mM . . . . 6384 1 4 'sodium azide' . . . . . . . 1 . . mM . . . . 6384 1 5 D2O . . . . . . . 10 . . % . . . . 6384 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6384 _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' 200 . mM 6384 1 pH 7.2 . n/a 6384 1 pressure 1 . atm 6384 1 temperature 290 . K 6384 1 stop_ save_ ############################ # Computer software used # ############################ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 6384 _Software.ID 1 _Software.Type . _Software.Name TALOS _Software.Version 2002 _Software.DOI . _Software.Details 'CORNILESCU ET AL, 1999' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6384 1 stop_ save_ save_CNX _Software.Sf_category software _Software.Sf_framecode CNX _Software.Entry_ID 6384 _Software.ID 2 _Software.Type . _Software.Name CNX _Software.Version 2002 _Software.DOI . _Software.Details 'ACCELRYS, SAN DIEGO, CA' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6384 2 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 6384 _Software.ID 3 _Software.Type . _Software.Name FELIX _Software.Version 2000.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6384 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 6384 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version 3.11 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6384 4 stop_ save_ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6384 _Software.ID 5 _Software.Type . _Software.Name XWINNMR _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6384 5 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6384 _Software.ID 6 _Software.Type . _Software.Name CYANA _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6384 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6384 _NMR_spectrometer.ID 1 _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 6384 _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 BRUKER DRX . 800 . . . 6384 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 6384 _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 15N-SEPARATED NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6384 1 2 '3D 13C-SEPARATED NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6384 1 3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6384 1 4 '2D 13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6384 1 5 3D-HNHB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6384 1 stop_ 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 6384 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 indirect indirect 0.251449530 . . . . . 6384 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 6384 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 indirect indirect 0.101329118 . . . . . 6384 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6384 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 '3D 15N-SEPARATED NOESY' 1 $sample_1 . 6384 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY CA C 13 43.474 0.030 . 1 . . . . . . . . . 6384 1 2 . 1 1 1 1 GLY HA2 H 1 3.724 0.001 . 2 . . . . . . . . . 6384 1 3 . 1 1 2 2 SER CA C 13 55.739 0.032 . 1 . . . . . . . . . 6384 1 4 . 1 1 2 2 SER CB C 13 63.141 0.030 . 1 . . . . . . . . . 6384 1 5 . 1 1 2 2 SER HA H 1 4.707 0.002 . 1 . . . . . . . . . 6384 1 6 . 1 1 2 2 SER HB2 H 1 3.625 0.005 . 2 . . . . . . . . . 6384 1 7 . 1 1 3 3 PRO CA C 13 63.574 0.029 . 1 . . . . . . . . . 6384 1 8 . 1 1 3 3 PRO CB C 13 31.628 0.072 . 1 . . . . . . . . . 6384 1 9 . 1 1 3 3 PRO CD C 13 50.231 0.014 . 1 . . . . . . . . . 6384 1 10 . 1 1 3 3 PRO CG C 13 26.857 0.030 . 1 . . . . . . . . . 6384 1 11 . 1 1 3 3 PRO HA H 1 4.380 0.001 . 1 . . . . . . . . . 6384 1 12 . 1 1 3 3 PRO HB2 H 1 1.573 0.005 . 2 . . . . . . . . . 6384 1 13 . 1 1 3 3 PRO HB3 H 1 2.164 0.006 . 2 . . . . . . . . . 6384 1 14 . 1 1 3 3 PRO HD2 H 1 3.491 0.004 . 2 . . . . . . . . . 6384 1 15 . 1 1 3 3 PRO HD3 H 1 3.748 0.003 . 2 . . . . . . . . . 6384 1 16 . 1 1 3 3 PRO HG2 H 1 1.710 0.030 . 2 . . . . . . . . . 6384 1 17 . 1 1 3 3 PRO HG3 H 1 1.882 0.003 . 2 . . . . . . . . . 6384 1 18 . 1 1 4 4 TRP CA C 13 57.502 0.007 . 1 . . . . . . . . . 6384 1 19 . 1 1 4 4 TRP CB C 13 28.723 0.010 . 1 . . . . . . . . . 6384 1 20 . 1 1 4 4 TRP CD1 C 13 30.236 0.041 . 1 . . . . . . . . . 6384 1 21 . 1 1 4 4 TRP CE3 C 13 120.090 0.072 . 1 . . . . . . . . . 6384 1 22 . 1 1 4 4 TRP CH2 C 13 124.657 0.030 . 1 . . . . . . . . . 6384 1 23 . 1 1 4 4 TRP CZ2 C 13 114.137 0.030 . 1 . . . . . . . . . 6384 1 24 . 1 1 4 4 TRP CZ3 C 13 121.854 0.030 . 1 . . . . . . . . . 6384 1 25 . 1 1 4 4 TRP HA H 1 4.510 0.004 . 1 . . . . . . . . . 6384 1 26 . 1 1 4 4 TRP HB2 H 1 2.956 0.002 . 2 . . . . . . . . . 6384 1 27 . 1 1 4 4 TRP HB3 H 1 3.119 0.002 . 2 . . . . . . . . . 6384 1 28 . 1 1 4 4 TRP HD1 H 1 7.104 0.006 . 1 . . . . . . . . . 6384 1 29 . 1 1 4 4 TRP HE1 H 1 10.226 0.001 . 1 . . . . . . . . . 6384 1 30 . 1 1 4 4 TRP HE3 H 1 7.464 0.003 . 1 . . . . . . . . . 6384 1 31 . 1 1 4 4 TRP HH2 H 1 7.263 0.005 . 1 . . . . . . . . . 6384 1 32 . 1 1 4 4 TRP H H 1 7.745 0.030 . 1 . . . . . . . . . 6384 1 33 . 1 1 4 4 TRP HZ2 H 1 7.520 0.004 . 1 . . . . . . . . . 6384 1 34 . 1 1 4 4 TRP HZ3 H 1 7.147 0.014 . 1 . . . . . . . . . 6384 1 35 . 1 1 4 4 TRP N N 15 118.905 0.030 . 1 . . . . . . . . . 6384 1 36 . 1 1 4 4 TRP NE1 N 15 129.811 0.012 . 1 . . . . . . . . . 6384 1 37 . 1 1 5 5 SER CA C 13 58.553 0.043 . 1 . . . . . . . . . 6384 1 38 . 1 1 5 5 SER CB C 13 63.422 0.007 . 1 . . . . . . . . . 6384 1 39 . 1 1 5 5 SER HA H 1 4.082 0.002 . 1 . . . . . . . . . 6384 1 40 . 1 1 5 5 SER HB2 H 1 3.515 0.002 . 2 . . . . . . . . . 6384 1 41 . 1 1 5 5 SER HB3 H 1 3.720 0.002 . 2 . . . . . . . . . 6384 1 42 . 1 1 5 5 SER H H 1 7.644 0.030 . 1 . . . . . . . . . 6384 1 43 . 1 1 5 5 SER N N 15 116.461 0.030 . 1 . . . . . . . . . 6384 1 44 . 1 1 6 6 LEU CA C 13 55.863 0.068 . 1 . . . . . . . . . 6384 1 45 . 1 1 6 6 LEU CB C 13 41.858 0.030 . 1 . . . . . . . . . 6384 1 46 . 1 1 6 6 LEU CD1 C 13 24.443 0.039 . 1 . . . . . . . . . 6384 1 47 . 1 1 6 6 LEU CD2 C 13 23.139 0.050 . 1 . . . . . . . . . 6384 1 48 . 1 1 6 6 LEU HA H 1 4.181 0.008 . 1 . . . . . . . . . 6384 1 49 . 1 1 6 6 LEU H H 1 7.839 0.030 . 1 . . . . . . . . . 6384 1 50 . 1 1 6 6 LEU N N 15 122.053 0.030 . 1 . . . . . . . . . 6384 1 51 . 1 1 6 6 LEU HB2 H 1 1.591 0.009 . 2 . . . . . . . . . 6384 1 52 . 1 1 6 6 LEU HD11 H 1 0.919 0.005 . 2 . . . . . . . . . 6384 1 53 . 1 1 6 6 LEU HD12 H 1 0.919 0.005 . 2 . . . . . . . . . 6384 1 54 . 1 1 6 6 LEU HD13 H 1 0.919 0.005 . 2 . . . . . . . . . 6384 1 55 . 1 1 6 6 LEU HD21 H 1 0.859 0.002 . 2 . . . . . . . . . 6384 1 56 . 1 1 6 6 LEU HD22 H 1 0.859 0.002 . 2 . . . . . . . . . 6384 1 57 . 1 1 6 6 LEU HD23 H 1 0.859 0.002 . 2 . . . . . . . . . 6384 1 58 . 1 1 7 7 SER CA C 13 58.203 0.030 . 1 . . . . . . . . . 6384 1 59 . 1 1 7 7 SER CB C 13 63.351 0.030 . 1 . . . . . . . . . 6384 1 60 . 1 1 7 7 SER HA H 1 4.416 0.001 . 1 . . . . . . . . . 6384 1 61 . 1 1 7 7 SER HB2 H 1 3.817 0.030 . 2 . . . . . . . . . 6384 1 62 . 1 1 7 7 SER HB3 H 1 3.880 0.009 . 2 . . . . . . . . . 6384 1 63 . 1 1 7 7 SER H H 1 7.937 0.030 . 1 . . . . . . . . . 6384 1 64 . 1 1 7 7 SER N N 15 113.207 0.030 . 1 . . . . . . . . . 6384 1 65 . 1 1 8 8 CYS CA C 13 55.707 0.036 . 1 . . . . . . . . . 6384 1 66 . 1 1 8 8 CYS CB C 13 39.167 0.015 . 1 . . . . . . . . . 6384 1 67 . 1 1 8 8 CYS HA H 1 4.687 0.001 . 1 . . . . . . . . . 6384 1 68 . 1 1 8 8 CYS HB2 H 1 2.856 0.003 . 2 . . . . . . . . . 6384 1 69 . 1 1 8 8 CYS HB3 H 1 3.125 0.005 . 2 . . . . . . . . . 6384 1 70 . 1 1 9 9 ARG CA C 13 55.755 0.059 . 1 . . . . . . . . . 6384 1 71 . 1 1 9 9 ARG CB C 13 30.961 0.013 . 1 . . . . . . . . . 6384 1 72 . 1 1 9 9 ARG CD C 13 43.008 0.087 . 1 . . . . . . . . . 6384 1 73 . 1 1 9 9 ARG CG C 13 26.854 0.003 . 1 . . . . . . . . . 6384 1 74 . 1 1 9 9 ARG HA H 1 4.513 0.003 . 1 . . . . . . . . . 6384 1 75 . 1 1 9 9 ARG HB2 H 1 1.739 0.030 . 2 . . . . . . . . . 6384 1 76 . 1 1 9 9 ARG HB3 H 1 2.024 0.006 . 2 . . . . . . . . . 6384 1 77 . 1 1 9 9 ARG HE H 1 7.458 0.030 . 2 . . . . . . . . . 6384 1 78 . 1 1 9 9 ARG H H 1 8.301 0.001 . 1 . . . . . . . . . 6384 1 79 . 1 1 9 9 ARG N N 15 121.853 0.023 . 1 . . . . . . . . . 6384 1 80 . 1 1 9 9 ARG NE N 15 126.596 0.030 . 1 . . . . . . . . . 6384 1 81 . 1 1 9 9 ARG HD2 H 1 3.226 0.002 . 2 . . . . . . . . . 6384 1 82 . 1 1 9 9 ARG HG2 H 1 1.655 0.009 . 2 . . . . . . . . . 6384 1 83 . 1 1 10 10 LYS CA C 13 58.616 0.020 . 1 . . . . . . . . . 6384 1 84 . 1 1 10 10 LYS CB C 13 32.173 0.030 . 1 . . . . . . . . . 6384 1 85 . 1 1 10 10 LYS CD C 13 29.061 0.030 . 1 . . . . . . . . . 6384 1 86 . 1 1 10 10 LYS CE C 13 41.624 0.008 . 1 . . . . . . . . . 6384 1 87 . 1 1 10 10 LYS CG C 13 24.359 0.030 . 1 . . . . . . . . . 6384 1 88 . 1 1 10 10 LYS HA H 1 4.369 0.003 . 1 . . . . . . . . . 6384 1 89 . 1 1 10 10 LYS HB2 H 1 1.828 0.003 . 2 . . . . . . . . . 6384 1 90 . 1 1 10 10 LYS HD2 H 1 1.596 0.030 . 2 . . . . . . . . . 6384 1 91 . 1 1 10 10 LYS HE2 H 1 2.786 0.002 . 2 . . . . . . . . . 6384 1 92 . 1 1 10 10 LYS HG2 H 1 1.384 0.005 . 2 . . . . . . . . . 6384 1 93 . 1 1 11 11 GLU CA C 13 54.669 0.001 . 1 . . . . . . . . . 6384 1 94 . 1 1 11 11 GLU CB C 13 28.735 0.014 . 1 . . . . . . . . . 6384 1 95 . 1 1 11 11 GLU CG C 13 34.046 0.010 . 1 . . . . . . . . . 6384 1 96 . 1 1 11 11 GLU HA H 1 4.538 0.001 . 1 . . . . . . . . . 6384 1 97 . 1 1 11 11 GLU HB2 H 1 1.995 0.006 . 2 . . . . . . . . . 6384 1 98 . 1 1 11 11 GLU HB3 H 1 2.372 0.011 . 2 . . . . . . . . . 6384 1 99 . 1 1 11 11 GLU HG2 H 1 2.326 0.030 . 2 . . . . . . . . . 6384 1 100 . 1 1 11 11 GLU HG3 H 1 2.467 0.001 . 2 . . . . . . . . . 6384 1 101 . 1 1 12 12 GLN CA C 13 58.542 0.005 . 1 . . . . . . . . . 6384 1 102 . 1 1 12 12 GLN CB C 13 28.160 0.018 . 1 . . . . . . . . . 6384 1 103 . 1 1 12 12 GLN CG C 13 36.438 0.021 . 1 . . . . . . . . . 6384 1 104 . 1 1 12 12 GLN HA H 1 4.364 0.005 . 1 . . . . . . . . . 6384 1 105 . 1 1 12 12 GLN HE21 H 1 6.999 0.006 . 2 . . . . . . . . . 6384 1 106 . 1 1 12 12 GLN HE22 H 1 7.723 0.005 . 2 . . . . . . . . . 6384 1 107 . 1 1 12 12 GLN NE2 N 15 112.250 0.005 . 1 . . . . . . . . . 6384 1 108 . 1 1 12 12 GLN HB2 H 1 2.109 0.003 . 2 . . . . . . . . . 6384 1 109 . 1 1 12 12 GLN HG2 H 1 2.407 0.003 . 2 . . . . . . . . . 6384 1 110 . 1 1 13 13 GLY CA C 13 45.953 0.046 . 1 . . . . . . . . . 6384 1 111 . 1 1 13 13 GLY HA2 H 1 3.043 0.003 . 2 . . . . . . . . . 6384 1 112 . 1 1 13 13 GLY HA3 H 1 3.175 0.006 . 2 . . . . . . . . . 6384 1 113 . 1 1 13 13 GLY H H 1 8.373 0.004 . 1 . . . . . . . . . 6384 1 114 . 1 1 13 13 GLY N N 15 109.062 0.057 . 1 . . . . . . . . . 6384 1 115 . 1 1 14 14 LYS CA C 13 53.833 0.012 . 1 . . . . . . . . . 6384 1 116 . 1 1 14 14 LYS CB C 13 36.489 0.019 . 1 . . . . . . . . . 6384 1 117 . 1 1 14 14 LYS CD C 13 29.248 0.046 . 1 . . . . . . . . . 6384 1 118 . 1 1 14 14 LYS CE C 13 42.195 0.022 . 1 . . . . . . . . . 6384 1 119 . 1 1 14 14 LYS CG C 13 25.139 0.034 . 1 . . . . . . . . . 6384 1 120 . 1 1 14 14 LYS HA H 1 5.388 0.008 . 1 . . . . . . . . . 6384 1 121 . 1 1 14 14 LYS HB2 H 1 1.489 0.004 . 2 . . . . . . . . . 6384 1 122 . 1 1 14 14 LYS HB3 H 1 1.647 0.010 . 2 . . . . . . . . . 6384 1 123 . 1 1 14 14 LYS HG2 H 1 1.081 0.006 . 2 . . . . . . . . . 6384 1 124 . 1 1 14 14 LYS HG3 H 1 1.239 0.005 . 2 . . . . . . . . . 6384 1 125 . 1 1 14 14 LYS H H 1 7.178 0.003 . 1 . . . . . . . . . 6384 1 126 . 1 1 14 14 LYS N N 15 118.682 0.055 . 1 . . . . . . . . . 6384 1 127 . 1 1 14 14 LYS HD2 H 1 1.573 0.005 . 2 . . . . . . . . . 6384 1 128 . 1 1 14 14 LYS HE2 H 1 2.876 0.004 . 2 . . . . . . . . . 6384 1 129 . 1 1 15 15 PHE CA C 13 55.583 0.010 . 1 . . . . . . . . . 6384 1 130 . 1 1 15 15 PHE CB C 13 42.090 0.003 . 1 . . . . . . . . . 6384 1 131 . 1 1 15 15 PHE CD1 C 13 131.975 0.030 . 3 . . . . . . . . . 6384 1 132 . 1 1 15 15 PHE CE1 C 13 130.292 0.030 . 3 . . . . . . . . . 6384 1 133 . 1 1 15 15 PHE CZ C 13 130.145 0.030 . 1 . . . . . . . . . 6384 1 134 . 1 1 15 15 PHE HA H 1 4.796 0.001 . 1 . . . . . . . . . 6384 1 135 . 1 1 15 15 PHE HB2 H 1 2.917 0.004 . 2 . . . . . . . . . 6384 1 136 . 1 1 15 15 PHE HB3 H 1 2.963 0.003 . 2 . . . . . . . . . 6384 1 137 . 1 1 15 15 PHE H H 1 8.721 0.002 . 1 . . . . . . . . . 6384 1 138 . 1 1 15 15 PHE HZ H 1 7.330 0.011 . 1 . . . . . . . . . 6384 1 139 . 1 1 15 15 PHE N N 15 117.014 0.015 . 2 . . . . . . . . . 6384 1 140 . 1 1 15 15 PHE HD1 H 1 6.989 0.012 . 3 . . . . . . . . . 6384 1 141 . 1 1 15 15 PHE HE1 H 1 7.159 0.005 . 3 . . . . . . . . . 6384 1 142 . 1 1 16 16 TYR CA C 13 57.944 0.030 . 1 . . . . . . . . . 6384 1 143 . 1 1 16 16 TYR CB C 13 39.199 0.002 . 1 . . . . . . . . . 6384 1 144 . 1 1 16 16 TYR CD1 C 13 132.014 0.010 . 3 . . . . . . . . . 6384 1 145 . 1 1 16 16 TYR CE1 C 13 116.682 0.028 . 3 . . . . . . . . . 6384 1 146 . 1 1 16 16 TYR HA H 1 4.434 0.001 . 1 . . . . . . . . . 6384 1 147 . 1 1 16 16 TYR H H 1 8.963 0.002 . 1 . . . . . . . . . 6384 1 148 . 1 1 16 16 TYR N N 15 123.835 0.030 . 1 . . . . . . . . . 6384 1 149 . 1 1 16 16 TYR HB2 H 1 2.640 0.003 . 2 . . . . . . . . . 6384 1 150 . 1 1 16 16 TYR HD1 H 1 6.256 0.009 . 3 . . . . . . . . . 6384 1 151 . 1 1 16 16 TYR HE1 H 1 6.310 0.002 . 3 . . . . . . . . . 6384 1 152 . 1 1 17 17 ASP CA C 13 52.227 0.024 . 1 . . . . . . . . . 6384 1 153 . 1 1 17 17 ASP CB C 13 43.158 0.045 . 1 . . . . . . . . . 6384 1 154 . 1 1 17 17 ASP HA H 1 4.655 0.004 . 1 . . . . . . . . . 6384 1 155 . 1 1 17 17 ASP HB2 H 1 2.599 0.006 . 2 . . . . . . . . . 6384 1 156 . 1 1 17 17 ASP HB3 H 1 2.202 0.005 . 2 . . . . . . . . . 6384 1 157 . 1 1 17 17 ASP H H 1 7.939 0.006 . 1 . . . . . . . . . 6384 1 158 . 1 1 17 17 ASP N N 15 129.267 0.119 . 1 . . . . . . . . . 6384 1 159 . 1 1 18 18 HIS CA C 13 58.743 0.030 . 1 . . . . . . . . . 6384 1 160 . 1 1 18 18 HIS CB C 13 30.806 0.030 . 1 . . . . . . . . . 6384 1 161 . 1 1 18 18 HIS CD2 C 13 118.868 0.054 . 1 . . . . . . . . . 6384 1 162 . 1 1 18 18 HIS CE1 C 13 138.155 0.030 . 1 . . . . . . . . . 6384 1 163 . 1 1 18 18 HIS HA H 1 4.076 0.004 . 1 . . . . . . . . . 6384 1 164 . 1 1 18 18 HIS HB2 H 1 3.156 0.005 . 2 . . . . . . . . . 6384 1 165 . 1 1 18 18 HIS HB3 H 1 3.191 0.001 . 2 . . . . . . . . . 6384 1 166 . 1 1 18 18 HIS HD2 H 1 7.196 0.003 . 1 . . . . . . . . . 6384 1 167 . 1 1 18 18 HIS HE1 H 1 7.682 0.005 . 1 . . . . . . . . . 6384 1 168 . 1 1 18 18 HIS H H 1 8.593 0.010 . 1 . . . . . . . . . 6384 1 169 . 1 1 18 18 HIS N N 15 123.864 0.041 . 1 . . . . . . . . . 6384 1 170 . 1 1 19 19 LEU CA C 13 56.545 0.004 . 1 . . . . . . . . . 6384 1 171 . 1 1 19 19 LEU CB C 13 41.115 0.011 . 1 . . . . . . . . . 6384 1 172 . 1 1 19 19 LEU CD1 C 13 24.147 0.030 . 1 . . . . . . . . . 6384 1 173 . 1 1 19 19 LEU CD2 C 13 23.174 0.030 . 1 . . . . . . . . . 6384 1 174 . 1 1 19 19 LEU CG C 13 26.896 0.030 . 1 . . . . . . . . . 6384 1 175 . 1 1 19 19 LEU HA H 1 4.276 0.005 . 1 . . . . . . . . . 6384 1 176 . 1 1 19 19 LEU HB2 H 1 1.614 0.030 . 2 . . . . . . . . . 6384 1 177 . 1 1 19 19 LEU HB3 H 1 1.851 0.003 . 2 . . . . . . . . . 6384 1 178 . 1 1 19 19 LEU HG H 1 1.439 0.009 . 1 . . . . . . . . . 6384 1 179 . 1 1 19 19 LEU H H 1 8.278 0.003 . 1 . . . . . . . . . 6384 1 180 . 1 1 19 19 LEU N N 15 121.119 0.019 . 1 . . . . . . . . . 6384 1 181 . 1 1 19 19 LEU HD11 H 1 0.939 0.030 . 2 . . . . . . . . . 6384 1 182 . 1 1 19 19 LEU HD12 H 1 0.939 0.030 . 2 . . . . . . . . . 6384 1 183 . 1 1 19 19 LEU HD13 H 1 0.939 0.030 . 2 . . . . . . . . . 6384 1 184 . 1 1 19 19 LEU HD21 H 1 0.855 0.004 . 2 . . . . . . . . . 6384 1 185 . 1 1 19 19 LEU HD22 H 1 0.855 0.004 . 2 . . . . . . . . . 6384 1 186 . 1 1 19 19 LEU HD23 H 1 0.855 0.004 . 2 . . . . . . . . . 6384 1 187 . 1 1 20 20 LEU CA C 13 54.646 0.026 . 1 . . . . . . . . . 6384 1 188 . 1 1 20 20 LEU CB C 13 42.085 0.014 . 1 . . . . . . . . . 6384 1 189 . 1 1 20 20 LEU CD1 C 13 24.726 0.027 . 1 . . . . . . . . . 6384 1 190 . 1 1 20 20 LEU CD2 C 13 22.238 0.011 . 1 . . . . . . . . . 6384 1 191 . 1 1 20 20 LEU CG C 13 26.657 0.030 . 1 . . . . . . . . . 6384 1 192 . 1 1 20 20 LEU HA H 1 4.023 0.002 . 1 . . . . . . . . . 6384 1 193 . 1 1 20 20 LEU HB2 H 1 1.279 0.006 . 2 . . . . . . . . . 6384 1 194 . 1 1 20 20 LEU HB3 H 1 1.399 0.005 . 2 . . . . . . . . . 6384 1 195 . 1 1 20 20 LEU HG H 1 1.540 0.005 . 1 . . . . . . . . . 6384 1 196 . 1 1 20 20 LEU H H 1 8.013 0.002 . 1 . . . . . . . . . 6384 1 197 . 1 1 20 20 LEU N N 15 119.247 0.035 . 1 . . . . . . . . . 6384 1 198 . 1 1 20 20 LEU HD11 H 1 0.820 0.005 . 2 . . . . . . . . . 6384 1 199 . 1 1 20 20 LEU HD12 H 1 0.820 0.005 . 2 . . . . . . . . . 6384 1 200 . 1 1 20 20 LEU HD13 H 1 0.820 0.005 . 2 . . . . . . . . . 6384 1 201 . 1 1 20 20 LEU HD21 H 1 0.766 0.002 . 2 . . . . . . . . . 6384 1 202 . 1 1 20 20 LEU HD22 H 1 0.766 0.002 . 2 . . . . . . . . . 6384 1 203 . 1 1 20 20 LEU HD23 H 1 0.766 0.002 . 2 . . . . . . . . . 6384 1 204 . 1 1 21 21 ARG CA C 13 56.160 0.009 . 1 . . . . . . . . . 6384 1 205 . 1 1 21 21 ARG CB C 13 25.996 0.039 . 1 . . . . . . . . . 6384 1 206 . 1 1 21 21 ARG CD C 13 43.737 0.173 . 1 . . . . . . . . . 6384 1 207 . 1 1 21 21 ARG CG C 13 27.037 0.029 . 1 . . . . . . . . . 6384 1 208 . 1 1 21 21 ARG HA H 1 3.554 0.003 . 1 . . . . . . . . . 6384 1 209 . 1 1 21 21 ARG HB2 H 1 1.801 0.007 . 2 . . . . . . . . . 6384 1 210 . 1 1 21 21 ARG HB3 H 1 2.087 0.006 . 2 . . . . . . . . . 6384 1 211 . 1 1 21 21 ARG HE H 1 7.197 0.030 . 1 . . . . . . . . . 6384 1 212 . 1 1 21 21 ARG H H 1 8.028 0.004 . 1 . . . . . . . . . 6384 1 213 . 1 1 21 21 ARG N N 15 115.788 0.041 . 2 . . . . . . . . . 6384 1 214 . 1 1 21 21 ARG NE N 15 127.362 0.030 . 1 . . . . . . . . . 6384 1 215 . 1 1 21 21 ARG HD2 H 1 3.208 0.006 . 2 . . . . . . . . . 6384 1 216 . 1 1 21 21 ARG HG2 H 1 1.520 0.009 . 2 . . . . . . . . . 6384 1 217 . 1 1 22 22 ASP CA C 13 51.501 0.023 . 1 . . . . . . . . . 6384 1 218 . 1 1 22 22 ASP CB C 13 44.541 0.035 . 1 . . . . . . . . . 6384 1 219 . 1 1 22 22 ASP HA H 1 4.761 0.002 . 1 . . . . . . . . . 6384 1 220 . 1 1 22 22 ASP HB2 H 1 2.122 0.004 . 2 . . . . . . . . . 6384 1 221 . 1 1 22 22 ASP HB3 H 1 2.305 0.006 . 2 . . . . . . . . . 6384 1 222 . 1 1 22 22 ASP H H 1 6.924 0.005 . 1 . . . . . . . . . 6384 1 223 . 1 1 22 22 ASP N N 15 114.402 0.068 . 1 . . . . . . . . . 6384 1 224 . 1 1 23 23 CYS CA C 13 54.043 0.036 . 1 . . . . . . . . . 6384 1 225 . 1 1 23 23 CYS CB C 13 40.216 0.009 . 1 . . . . . . . . . 6384 1 226 . 1 1 23 23 CYS HA H 1 4.831 0.001 . 1 . . . . . . . . . 6384 1 227 . 1 1 23 23 CYS H H 1 8.730 0.008 . 1 . . . . . . . . . 6384 1 228 . 1 1 23 23 CYS N N 15 120.646 0.049 . 1 . . . . . . . . . 6384 1 229 . 1 1 23 23 CYS HB2 H 1 2.899 0.003 . 2 . . . . . . . . . 6384 1 230 . 1 1 24 24 ILE CA C 13 58.226 0.030 . 1 . . . . . . . . . 6384 1 231 . 1 1 24 24 ILE CB C 13 38.238 0.019 . 1 . . . . . . . . . 6384 1 232 . 1 1 24 24 ILE CD1 C 13 43.369 0.007 . 1 . . . . . . . . . 6384 1 233 . 1 1 24 24 ILE CG1 C 13 26.596 0.063 . 1 . . . . . . . . . 6384 1 234 . 1 1 24 24 ILE CG2 C 13 17.266 0.035 . 1 . . . . . . . . . 6384 1 235 . 1 1 24 24 ILE HA H 1 4.053 0.005 . 1 . . . . . . . . . 6384 1 236 . 1 1 24 24 ILE HB H 1 1.114 0.007 . 1 . . . . . . . . . 6384 1 237 . 1 1 24 24 ILE HG12 H 1 0.947 0.005 . 2 . . . . . . . . . 6384 1 238 . 1 1 24 24 ILE HG13 H 1 1.089 0.030 . 2 . . . . . . . . . 6384 1 239 . 1 1 24 24 ILE H H 1 9.016 0.006 . 1 . . . . . . . . . 6384 1 240 . 1 1 24 24 ILE N N 15 129.743 0.050 . 1 . . . . . . . . . 6384 1 241 . 1 1 24 24 ILE HD11 H 1 0.585 0.004 . 1 . . . . . . . . . 6384 1 242 . 1 1 24 24 ILE HD12 H 1 0.585 0.004 . 1 . . . . . . . . . 6384 1 243 . 1 1 24 24 ILE HD13 H 1 0.585 0.004 . 1 . . . . . . . . . 6384 1 244 . 1 1 24 24 ILE HG21 H 1 0.723 0.008 . 1 . . . . . . . . . 6384 1 245 . 1 1 24 24 ILE HG22 H 1 0.723 0.008 . 1 . . . . . . . . . 6384 1 246 . 1 1 24 24 ILE HG23 H 1 0.723 0.008 . 1 . . . . . . . . . 6384 1 247 . 1 1 25 25 SER CA C 13 56.660 0.004 . 1 . . . . . . . . . 6384 1 248 . 1 1 25 25 SER CB C 13 62.955 0.041 . 1 . . . . . . . . . 6384 1 249 . 1 1 25 25 SER HA H 1 4.639 0.007 . 1 . . . . . . . . . 6384 1 250 . 1 1 25 25 SER HB2 H 1 3.883 0.007 . 2 . . . . . . . . . 6384 1 251 . 1 1 25 25 SER HB3 H 1 3.934 0.007 . 2 . . . . . . . . . 6384 1 252 . 1 1 25 25 SER H H 1 8.564 0.003 . 1 . . . . . . . . . 6384 1 253 . 1 1 25 25 SER N N 15 117.838 0.029 . 1 . . . . . . . . . 6384 1 254 . 1 1 26 26 CYS CA C 13 56.815 0.011 . 1 . . . . . . . . . 6384 1 255 . 1 1 26 26 CYS CB C 13 37.354 0.019 . 1 . . . . . . . . . 6384 1 256 . 1 1 26 26 CYS HA H 1 4.366 0.007 . 1 . . . . . . . . . 6384 1 257 . 1 1 26 26 CYS HB2 H 1 2.535 0.003 . 2 . . . . . . . . . 6384 1 258 . 1 1 26 26 CYS HB3 H 1 2.881 0.005 . 2 . . . . . . . . . 6384 1 259 . 1 1 26 26 CYS H H 1 9.092 0.003 . 1 . . . . . . . . . 6384 1 260 . 1 1 26 26 CYS N N 15 126.070 0.020 . 1 . . . . . . . . . 6384 1 261 . 1 1 27 27 ALA CA C 13 54.657 0.045 . 1 . . . . . . . . . 6384 1 262 . 1 1 27 27 ALA CB C 13 18.034 0.013 . 1 . . . . . . . . . 6384 1 263 . 1 1 27 27 ALA HA H 1 4.327 0.007 . 1 . . . . . . . . . 6384 1 264 . 1 1 27 27 ALA H H 1 8.603 0.003 . 1 . . . . . . . . . 6384 1 265 . 1 1 27 27 ALA N N 15 117.576 0.010 . 1 . . . . . . . . . 6384 1 266 . 1 1 27 27 ALA HB1 H 1 1.451 0.007 . 1 . . . . . . . . . 6384 1 267 . 1 1 27 27 ALA HB2 H 1 1.451 0.007 . 1 . . . . . . . . . 6384 1 268 . 1 1 27 27 ALA HB3 H 1 1.451 0.007 . 1 . . . . . . . . . 6384 1 269 . 1 1 28 28 SER CA C 13 59.724 0.001 . 1 . . . . . . . . . 6384 1 270 . 1 1 28 28 SER CB C 13 63.628 0.003 . 1 . . . . . . . . . 6384 1 271 . 1 1 28 28 SER HA H 1 4.423 0.002 . 1 . . . . . . . . . 6384 1 272 . 1 1 28 28 SER HB2 H 1 4.036 0.001 . 2 . . . . . . . . . 6384 1 273 . 1 1 28 28 SER HB3 H 1 4.043 0.005 . 2 . . . . . . . . . 6384 1 274 . 1 1 28 28 SER H H 1 7.730 0.001 . 1 . . . . . . . . . 6384 1 275 . 1 1 28 28 SER N N 15 110.014 0.029 . 1 . . . . . . . . . 6384 1 276 . 1 1 29 29 ILE CA C 13 60.173 0.009 . 1 . . . . . . . . . 6384 1 277 . 1 1 29 29 ILE CB C 13 39.917 0.017 . 1 . . . . . . . . . 6384 1 278 . 1 1 29 29 ILE CD1 C 13 47.682 0.009 . 1 . . . . . . . . . 6384 1 279 . 1 1 29 29 ILE CG1 C 13 26.318 0.030 . 1 . . . . . . . . . 6384 1 280 . 1 1 29 29 ILE CG2 C 13 17.434 0.030 . 1 . . . . . . . . . 6384 1 281 . 1 1 29 29 ILE HA H 1 4.835 0.003 . 1 . . . . . . . . . 6384 1 282 . 1 1 29 29 ILE HB H 1 2.311 0.003 . 1 . . . . . . . . . 6384 1 283 . 1 1 29 29 ILE H H 1 7.743 0.003 . 1 . . . . . . . . . 6384 1 284 . 1 1 29 29 ILE N N 15 112.861 0.034 . 1 . . . . . . . . . 6384 1 285 . 1 1 29 29 ILE HD11 H 1 1.064 0.006 . 1 . . . . . . . . . 6384 1 286 . 1 1 29 29 ILE HD12 H 1 1.064 0.006 . 1 . . . . . . . . . 6384 1 287 . 1 1 29 29 ILE HD13 H 1 1.064 0.006 . 1 . . . . . . . . . 6384 1 288 . 1 1 29 29 ILE HG12 H 1 1.407 0.003 . 2 . . . . . . . . . 6384 1 289 . 1 1 29 29 ILE HG21 H 1 0.922 0.004 . 1 . . . . . . . . . 6384 1 290 . 1 1 29 29 ILE HG22 H 1 0.922 0.004 . 1 . . . . . . . . . 6384 1 291 . 1 1 29 29 ILE HG23 H 1 0.922 0.004 . 1 . . . . . . . . . 6384 1 292 . 1 1 30 30 CYS CA C 13 54.506 0.029 . 1 . . . . . . . . . 6384 1 293 . 1 1 30 30 CYS CB C 13 33.363 0.012 . 1 . . . . . . . . . 6384 1 294 . 1 1 30 30 CYS HA H 1 4.923 0.001 . 1 . . . . . . . . . 6384 1 295 . 1 1 30 30 CYS HB2 H 1 2.844 0.006 . 2 . . . . . . . . . 6384 1 296 . 1 1 30 30 CYS HB3 H 1 3.306 0.005 . 2 . . . . . . . . . 6384 1 297 . 1 1 30 30 CYS H H 1 7.485 0.003 . 1 . . . . . . . . . 6384 1 298 . 1 1 30 30 CYS N N 15 119.421 0.017 . 1 . . . . . . . . . 6384 1 299 . 1 1 31 31 GLY CA C 13 45.299 0.015 . 1 . . . . . . . . . 6384 1 300 . 1 1 31 31 GLY HA2 H 1 3.762 0.003 . 2 . . . . . . . . . 6384 1 301 . 1 1 31 31 GLY HA3 H 1 4.705 0.030 . 2 . . . . . . . . . 6384 1 302 . 1 1 32 32 GLN CA C 13 54.169 0.016 . 1 . . . . . . . . . 6384 1 303 . 1 1 32 32 GLN CB C 13 28.441 0.036 . 1 . . . . . . . . . 6384 1 304 . 1 1 32 32 GLN CG C 13 33.487 0.033 . 1 . . . . . . . . . 6384 1 305 . 1 1 32 32 GLN HA H 1 4.609 0.004 . 1 . . . . . . . . . 6384 1 306 . 1 1 32 32 GLN HB2 H 1 1.947 0.006 . 2 . . . . . . . . . 6384 1 307 . 1 1 32 32 GLN HB3 H 1 2.265 0.008 . 2 . . . . . . . . . 6384 1 308 . 1 1 32 32 GLN HE21 H 1 6.875 0.006 . 2 . . . . . . . . . 6384 1 309 . 1 1 32 32 GLN HE22 H 1 7.552 0.001 . 2 . . . . . . . . . 6384 1 310 . 1 1 32 32 GLN H H 1 8.562 0.001 . 1 . . . . . . . . . 6384 1 311 . 1 1 32 32 GLN N N 15 122.740 0.018 . 1 . . . . . . . . . 6384 1 312 . 1 1 32 32 GLN NE2 N 15 111.770 0.034 . 1 . . . . . . . . . 6384 1 313 . 1 1 32 32 GLN HG2 H 1 2.326 0.001 . 2 . . . . . . . . . 6384 1 314 . 1 1 33 33 HIS CA C 13 53.756 0.027 . 1 . . . . . . . . . 6384 1 315 . 1 1 33 33 HIS CB C 13 30.924 0.019 . 1 . . . . . . . . . 6384 1 316 . 1 1 33 33 HIS CD2 C 13 20.775 0.090 . 1 . . . . . . . . . 6384 1 317 . 1 1 33 33 HIS CE1 C 13 139.176 0.030 . 1 . . . . . . . . . 6384 1 318 . 1 1 33 33 HIS HA H 1 4.704 0.003 . 1 . . . . . . . . . 6384 1 319 . 1 1 33 33 HIS HB2 H 1 2.869 0.006 . 2 . . . . . . . . . 6384 1 320 . 1 1 33 33 HIS HB3 H 1 3.234 0.009 . 2 . . . . . . . . . 6384 1 321 . 1 1 33 33 HIS HD2 H 1 6.702 0.005 . 1 . . . . . . . . . 6384 1 322 . 1 1 33 33 HIS HE1 H 1 7.882 0.008 . 1 . . . . . . . . . 6384 1 323 . 1 1 33 33 HIS H H 1 7.494 0.003 . 1 . . . . . . . . . 6384 1 324 . 1 1 33 33 HIS N N 15 117.322 0.030 . 1 . . . . . . . . . 6384 1 325 . 1 1 34 34 PRO CA C 13 61.660 0.034 . 1 . . . . . . . . . 6384 1 326 . 1 1 34 34 PRO CB C 13 32.258 0.034 . 1 . . . . . . . . . 6384 1 327 . 1 1 34 34 PRO CD C 13 50.007 0.020 . 1 . . . . . . . . . 6384 1 328 . 1 1 34 34 PRO CG C 13 26.644 0.006 . 1 . . . . . . . . . 6384 1 329 . 1 1 34 34 PRO HA H 1 4.744 0.006 . 1 . . . . . . . . . 6384 1 330 . 1 1 34 34 PRO HB2 H 1 2.192 0.001 . 2 . . . . . . . . . 6384 1 331 . 1 1 34 34 PRO HB3 H 1 2.301 0.007 . 2 . . . . . . . . . 6384 1 332 . 1 1 34 34 PRO HD2 H 1 3.365 0.001 . 2 . . . . . . . . . 6384 1 333 . 1 1 34 34 PRO HD3 H 1 3.778 0.002 . 2 . . . . . . . . . 6384 1 334 . 1 1 34 34 PRO HG2 H 1 1.325 0.004 . 2 . . . . . . . . . 6384 1 335 . 1 1 34 34 PRO HG3 H 1 1.819 0.003 . 2 . . . . . . . . . 6384 1 336 . 1 1 35 35 LYS CA C 13 59.461 0.015 . 1 . . . . . . . . . 6384 1 337 . 1 1 35 35 LYS CB C 13 31.817 0.030 . 1 . . . . . . . . . 6384 1 338 . 1 1 35 35 LYS CD C 13 28.667 0.007 . 1 . . . . . . . . . 6384 1 339 . 1 1 35 35 LYS CE C 13 41.677 0.030 . 1 . . . . . . . . . 6384 1 340 . 1 1 35 35 LYS CG C 13 24.397 0.020 . 1 . . . . . . . . . 6384 1 341 . 1 1 35 35 LYS HA H 1 4.133 0.003 . 1 . . . . . . . . . 6384 1 342 . 1 1 35 35 LYS HB2 H 1 1.861 0.005 . 2 . . . . . . . . . 6384 1 343 . 1 1 35 35 LYS HB3 H 1 1.874 0.008 . 2 . . . . . . . . . 6384 1 344 . 1 1 35 35 LYS H H 1 8.974 0.030 . 1 . . . . . . . . . 6384 1 345 . 1 1 35 35 LYS N N 15 121.738 0.030 . 1 . . . . . . . . . 6384 1 346 . 1 1 35 35 LYS HD2 H 1 1.724 0.005 . 2 . . . . . . . . . 6384 1 347 . 1 1 35 35 LYS HE2 H 1 3.005 0.002 . 2 . . . . . . . . . 6384 1 348 . 1 1 35 35 LYS HG2 H 1 1.527 0.001 . 2 . . . . . . . . . 6384 1 349 . 1 1 36 36 GLN CA C 13 58.318 0.011 . 1 . . . . . . . . . 6384 1 350 . 1 1 36 36 GLN CB C 13 26.952 0.032 . 1 . . . . . . . . . 6384 1 351 . 1 1 36 36 GLN CG C 13 33.422 0.009 . 1 . . . . . . . . . 6384 1 352 . 1 1 36 36 GLN HA H 1 4.274 0.008 . 1 . . . . . . . . . 6384 1 353 . 1 1 36 36 GLN HB2 H 1 1.615 0.005 . 2 . . . . . . . . . 6384 1 354 . 1 1 36 36 GLN HB3 H 1 1.834 0.005 . 2 . . . . . . . . . 6384 1 355 . 1 1 36 36 GLN H H 1 9.435 0.030 . 1 . . . . . . . . . 6384 1 356 . 1 1 36 36 GLN N N 15 118.488 0.030 . 1 . . . . . . . . . 6384 1 357 . 1 1 36 36 GLN NE2 N 15 112.061 0.023 . 1 . . . . . . . . . 6384 1 358 . 1 1 36 36 GLN HE21 H 1 7.132 0.002 . 2 . . . . . . . . . 6384 1 359 . 1 1 36 36 GLN HG2 H 1 2.249 0.003 . 2 . . . . . . . . . 6384 1 360 . 1 1 37 37 CYS CA C 13 53.145 0.037 . 1 . . . . . . . . . 6384 1 361 . 1 1 37 37 CYS CB C 13 39.068 0.021 . 1 . . . . . . . . . 6384 1 362 . 1 1 37 37 CYS HA H 1 5.141 0.002 . 1 . . . . . . . . . 6384 1 363 . 1 1 37 37 CYS HB2 H 1 2.858 0.004 . 2 . . . . . . . . . 6384 1 364 . 1 1 37 37 CYS HB3 H 1 3.419 0.004 . 2 . . . . . . . . . 6384 1 365 . 1 1 37 37 CYS H H 1 8.083 0.002 . 1 . . . . . . . . . 6384 1 366 . 1 1 37 37 CYS N N 15 113.995 0.107 . 1 . . . . . . . . . 6384 1 367 . 1 1 38 38 ALA CA C 13 56.884 0.030 . 1 . . . . . . . . . 6384 1 368 . 1 1 38 38 ALA CB C 13 17.968 0.033 . 1 . . . . . . . . . 6384 1 369 . 1 1 38 38 ALA HA H 1 3.764 0.001 . 1 . . . . . . . . . 6384 1 370 . 1 1 38 38 ALA H H 1 8.276 0.003 . 1 . . . . . . . . . 6384 1 371 . 1 1 38 38 ALA N N 15 127.297 0.011 . 1 . . . . . . . . . 6384 1 372 . 1 1 38 38 ALA HB1 H 1 1.634 0.002 . 1 . . . . . . . . . 6384 1 373 . 1 1 38 38 ALA HB2 H 1 1.634 0.002 . 1 . . . . . . . . . 6384 1 374 . 1 1 38 38 ALA HB3 H 1 1.634 0.002 . 1 . . . . . . . . . 6384 1 375 . 1 1 39 39 TYR CA C 13 60.071 0.016 . 1 . . . . . . . . . 6384 1 376 . 1 1 39 39 TYR CB C 13 37.248 0.003 . 1 . . . . . . . . . 6384 1 377 . 1 1 39 39 TYR CD1 C 13 132.646 0.044 . 3 . . . . . . . . . 6384 1 378 . 1 1 39 39 TYR CE1 C 13 117.942 0.025 . 3 . . . . . . . . . 6384 1 379 . 1 1 39 39 TYR HA H 1 4.143 0.002 . 1 . . . . . . . . . 6384 1 380 . 1 1 39 39 TYR HB2 H 1 2.857 0.005 . 2 . . . . . . . . . 6384 1 381 . 1 1 39 39 TYR HB3 H 1 3.058 0.007 . 2 . . . . . . . . . 6384 1 382 . 1 1 39 39 TYR H H 1 8.728 0.030 . 1 . . . . . . . . . 6384 1 383 . 1 1 39 39 TYR N N 15 116.197 0.030 . 1 . . . . . . . . . 6384 1 384 . 1 1 39 39 TYR HD1 H 1 6.927 0.008 . 3 . . . . . . . . . 6384 1 385 . 1 1 39 39 TYR HE1 H 1 6.909 0.002 . 3 . . . . . . . . . 6384 1 386 . 1 1 40 40 PHE CA C 13 59.551 0.017 . 1 . . . . . . . . . 6384 1 387 . 1 1 40 40 PHE CB C 13 40.185 0.038 . 1 . . . . . . . . . 6384 1 388 . 1 1 40 40 PHE CD1 C 13 131.611 0.052 . 3 . . . . . . . . . 6384 1 389 . 1 1 40 40 PHE CE1 C 13 131.487 0.030 . 3 . . . . . . . . . 6384 1 390 . 1 1 40 40 PHE CZ C 13 130.361 0.030 . 1 . . . . . . . . . 6384 1 391 . 1 1 40 40 PHE HA H 1 3.979 0.003 . 1 . . . . . . . . . 6384 1 392 . 1 1 40 40 PHE HB2 H 1 2.629 0.003 . 2 . . . . . . . . . 6384 1 393 . 1 1 40 40 PHE HB3 H 1 2.881 0.002 . 2 . . . . . . . . . 6384 1 394 . 1 1 40 40 PHE H H 1 7.378 0.001 . 1 . . . . . . . . . 6384 1 395 . 1 1 40 40 PHE HZ H 1 7.391 0.006 . 1 . . . . . . . . . 6384 1 396 . 1 1 40 40 PHE N N 15 118.001 0.039 . 1 . . . . . . . . . 6384 1 397 . 1 1 40 40 PHE HD1 H 1 7.189 0.006 . 3 . . . . . . . . . 6384 1 398 . 1 1 40 40 PHE HE1 H 1 7.399 0.010 . 3 . . . . . . . . . 6384 1 399 . 1 1 41 41 CYS CA C 13 54.575 0.068 . 1 . . . . . . . . . 6384 1 400 . 1 1 41 41 CYS CB C 13 36.063 0.028 . 1 . . . . . . . . . 6384 1 401 . 1 1 41 41 CYS HA H 1 4.504 0.003 . 1 . . . . . . . . . 6384 1 402 . 1 1 41 41 CYS HB2 H 1 1.382 0.007 . 2 . . . . . . . . . 6384 1 403 . 1 1 41 41 CYS HB3 H 1 2.544 0.003 . 2 . . . . . . . . . 6384 1 404 . 1 1 41 41 CYS H H 1 8.080 0.001 . 1 . . . . . . . . . 6384 1 405 . 1 1 41 41 CYS N N 15 113.885 0.079 . 1 . . . . . . . . . 6384 1 406 . 1 1 42 42 GLU CA C 13 56.268 0.016 . 1 . . . . . . . . . 6384 1 407 . 1 1 42 42 GLU CB C 13 29.169 0.026 . 1 . . . . . . . . . 6384 1 408 . 1 1 42 42 GLU CG C 13 36.322 0.003 . 1 . . . . . . . . . 6384 1 409 . 1 1 42 42 GLU HA H 1 4.317 0.005 . 1 . . . . . . . . . 6384 1 410 . 1 1 42 42 GLU HB2 H 1 1.988 0.007 . 2 . . . . . . . . . 6384 1 411 . 1 1 42 42 GLU HB3 H 1 2.056 0.003 . 2 . . . . . . . . . 6384 1 412 . 1 1 42 42 GLU HG2 H 1 2.220 0.030 . 2 . . . . . . . . . 6384 1 413 . 1 1 42 42 GLU HG3 H 1 2.322 0.003 . 2 . . . . . . . . . 6384 1 414 . 1 1 42 42 GLU H H 1 8.200 0.001 . 1 . . . . . . . . . 6384 1 415 . 1 1 42 42 GLU N N 15 119.403 0.028 . 1 . . . . . . . . . 6384 1 416 . 1 1 43 43 ASN CA C 13 53.084 0.004 . 1 . . . . . . . . . 6384 1 417 . 1 1 43 43 ASN CB C 13 38.644 0.030 . 1 . . . . . . . . . 6384 1 418 . 1 1 43 43 ASN HA H 1 4.572 0.030 . 1 . . . . . . . . . 6384 1 419 . 1 1 43 43 ASN HB2 H 1 2.554 0.001 . 2 . . . . . . . . . 6384 1 420 . 1 1 43 43 ASN HB3 H 1 2.688 0.004 . 2 . . . . . . . . . 6384 1 421 . 1 1 43 43 ASN HD21 H 1 6.880 0.004 . 2 . . . . . . . . . 6384 1 422 . 1 1 43 43 ASN HD22 H 1 7.483 0.003 . 2 . . . . . . . . . 6384 1 423 . 1 1 43 43 ASN H H 1 7.823 0.030 . 1 . . . . . . . . . 6384 1 424 . 1 1 43 43 ASN N N 15 117.634 0.030 . 1 . . . . . . . . . 6384 1 425 . 1 1 43 43 ASN ND2 N 15 113.672 0.054 . 1 . . . . . . . . . 6384 1 426 . 1 1 44 44 LYS CA C 13 56.549 0.030 . 1 . . . . . . . . . 6384 1 427 . 1 1 44 44 LYS CB C 13 32.597 0.015 . 1 . . . . . . . . . 6384 1 428 . 1 1 44 44 LYS CD C 13 28.657 0.128 . 1 . . . . . . . . . 6384 1 429 . 1 1 44 44 LYS CE C 13 41.826 0.032 . 1 . . . . . . . . . 6384 1 430 . 1 1 44 44 LYS CG C 13 24.216 0.030 . 1 . . . . . . . . . 6384 1 431 . 1 1 44 44 LYS HA H 1 4.224 0.006 . 1 . . . . . . . . . 6384 1 432 . 1 1 44 44 LYS HB2 H 1 1.644 0.001 . 2 . . . . . . . . . 6384 1 433 . 1 1 44 44 LYS HB3 H 1 1.773 0.006 . 2 . . . . . . . . . 6384 1 434 . 1 1 44 44 LYS HG2 H 1 1.345 0.006 . 2 . . . . . . . . . 6384 1 435 . 1 1 44 44 LYS HG3 H 1 1.356 0.024 . 2 . . . . . . . . . 6384 1 436 . 1 1 44 44 LYS H H 1 8.055 0.002 . 1 . . . . . . . . . 6384 1 437 . 1 1 44 44 LYS N N 15 120.648 0.036 . 1 . . . . . . . . . 6384 1 438 . 1 1 44 44 LYS HD2 H 1 1.609 0.008 . 2 . . . . . . . . . 6384 1 439 . 1 1 44 44 LYS HE2 H 1 2.942 0.008 . 2 . . . . . . . . . 6384 1 440 . 1 1 45 45 LEU CA C 13 54.719 0.019 . 1 . . . . . . . . . 6384 1 441 . 1 1 45 45 LEU CB C 13 41.670 0.030 . 1 . . . . . . . . . 6384 1 442 . 1 1 45 45 LEU CD1 C 13 24.657 0.030 . 1 . . . . . . . . . 6384 1 443 . 1 1 45 45 LEU CD2 C 13 23.035 0.003 . 1 . . . . . . . . . 6384 1 444 . 1 1 45 45 LEU HA H 1 4.312 0.010 . 1 . . . . . . . . . 6384 1 445 . 1 1 45 45 LEU H H 1 8.168 0.030 . 1 . . . . . . . . . 6384 1 446 . 1 1 45 45 LEU N N 15 122.571 0.012 . 1 . . . . . . . . . 6384 1 447 . 1 1 45 45 LEU HB2 H 1 1.612 0.008 . 2 . . . . . . . . . 6384 1 448 . 1 1 45 45 LEU HD11 H 1 0.934 0.030 . 2 . . . . . . . . . 6384 1 449 . 1 1 45 45 LEU HD12 H 1 0.934 0.030 . 2 . . . . . . . . . 6384 1 450 . 1 1 45 45 LEU HD13 H 1 0.934 0.030 . 2 . . . . . . . . . 6384 1 451 . 1 1 45 45 LEU HD21 H 1 0.854 0.006 . 2 . . . . . . . . . 6384 1 452 . 1 1 45 45 LEU HD22 H 1 0.854 0.006 . 2 . . . . . . . . . 6384 1 453 . 1 1 45 45 LEU HD23 H 1 0.854 0.006 . 2 . . . . . . . . . 6384 1 454 . 1 1 46 46 ARG CA C 13 57.034 0.034 . 1 . . . . . . . . . 6384 1 455 . 1 1 46 46 ARG CB C 13 31.312 0.066 . 1 . . . . . . . . . 6384 1 456 . 1 1 46 46 ARG CD C 13 43.261 0.018 . 1 . . . . . . . . . 6384 1 457 . 1 1 46 46 ARG HA H 1 4.135 0.004 . 1 . . . . . . . . . 6384 1 458 . 1 1 46 46 ARG HB2 H 1 1.698 0.006 . 2 . . . . . . . . . 6384 1 459 . 1 1 46 46 ARG HB3 H 1 1.820 0.008 . 2 . . . . . . . . . 6384 1 460 . 1 1 46 46 ARG HE H 1 7.225 0.030 . 1 . . . . . . . . . 6384 1 461 . 1 1 46 46 ARG H H 1 7.777 0.001 . 1 . . . . . . . . . 6384 1 462 . 1 1 46 46 ARG N N 15 126.142 0.010 . 1 . . . . . . . . . 6384 1 463 . 1 1 46 46 ARG NE N 15 127.104 0.030 . 1 . . . . . . . . . 6384 1 464 . 1 1 46 46 ARG HD2 H 1 3.141 0.004 . 2 . . . . . . . . . 6384 1 465 . 1 1 46 46 ARG HG2 H 1 1.539 0.030 . 2 . . . . . . . . . 6384 1 stop_ save_