data_16857 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16857 _Entry.Title ; Human Jagged-1, exon 6 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-13 _Entry.Accession_date 2010-04-13 _Entry.Last_release_date 2010-05-19 _Entry.Original_release_date 2010-05-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.125 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Human Jagged-1, residues 252-295; includes the C-terminal part of EGF1 and the entire EGF2' _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 Alessandro Pintar . . . 16857 2 Corrado Guarnaccia . . . 16857 3 Sandor Pongor . . . 16857 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 . 'not applicable' 'not applicable' . 16857 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID EGF . 16857 'notch signaling' . 16857 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16857 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 288 16857 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 . . 2010-05-19 2010-04-13 original author . 16857 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KB9 'BMRB Entry Tracking System' 16857 PDB 2VJ2 'crystal structure of DSL/EGF1/EGF2/EGF3' 16857 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16857 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19586525 _Citation.Full_citation . _Citation.Title 'Exon 6 of human JAG1 encodes a conserved structural unit.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'BMC Struct. Biol.' _Citation.Journal_name_full 'BMC structural biology' _Citation.Journal_volume 9 _Citation.Journal_issue . _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 43 _Citation.Page_last 43 _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 Alessandro Pintar . . . 16857 1 2 Corrado Guarnaccia . . . 16857 1 3 Somdutta Dhir . . . 16857 1 4 Sandor Pongor . . . 16857 1 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16857 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Exon 6 of human Jagged-1 encodes an autonomously folding unit' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 574 _Citation.Journal_issue . _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 156 _Citation.Page_last 160 _Citation.Year 2004 _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 Corrado Guarnaccia . . . 16857 2 2 Alessandro Pintar . . . 16857 2 3 Sandor Pongor . . . 16857 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16857 _Assembly.ID 1 _Assembly.Name 'Exon 6 of human Jagged-1' _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 JAG1 1 $JAG1 A . yes native no no . . . 16857 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . 16857 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . 16857 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . 16857 1 4 disulfide single . 1 . 1 CYS 33 33 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . 16857 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_JAG1 _Entity.Sf_category entity _Entity.Sf_framecode JAG1 _Entity.Entry_ID 16857 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Exon 6 of human Jagged-1' _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 ; RCQYGWQGLYCDKCIPHPGC VHGICNEPWQCLCETNWGGQ LCDK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Experimentally determined disulfide bonds: 2-11; 14-25; 20-31; 33-42' _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 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5048.796 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KB9 . "Human Jagged-1, Exon 6" . . . . . 100.00 44 100.00 100.00 9.52e-23 . . . . 16857 1 2 no PDB 2VJ2 . "Human Jagged-1, Domains Dsl And Egfs1-3" . . . . . 100.00 169 100.00 100.00 3.17e-22 . . . . 16857 1 3 no PDB 4CBZ . "Notch Ligand, Jagged-1, Contains An N-terminal C2 Domain" . . . . . 100.00 312 100.00 100.00 2.34e-22 . . . . 16857 1 4 no PDB 4CC0 . "Notch Ligand, Jagged-1, Contains An N-terminal C2 Domain" . . . . . 100.00 312 100.00 100.00 2.34e-22 . . . . 16857 1 5 no PDB 4CC1 . "Notch Ligand, Jagged-1, Contains An N-terminal C2 Domain" . . . . . 100.00 312 100.00 100.00 2.34e-22 . . . . 16857 1 6 no DBJ BAE23235 . "unnamed protein product [Mus musculus]" . . . . . 100.00 1218 97.73 97.73 5.32e-21 . . . . 16857 1 7 no DBJ BAG35596 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 1218 100.00 100.00 1.44e-21 . . . . 16857 1 8 no DBJ BAG63823 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 1059 100.00 100.00 2.21e-21 . . . . 16857 1 9 no GB AAB06509 . "jagged protein [Rattus norvegicus]" . . . . . 100.00 1219 97.73 97.73 6.03e-21 . . . . 16857 1 10 no GB AAB39007 . "transmembrane protein Jagged 1 [Homo sapiens]" . . . . . 100.00 1218 100.00 100.00 1.47e-21 . . . . 16857 1 11 no GB AAB84053 . "transmembrane protein Jagged 1 [Homo sapiens]" . . . . . 100.00 1218 100.00 100.00 1.47e-21 . . . . 16857 1 12 no GB AAC51323 . "transmembrane protein Jagged [Homo sapiens]" . . . . . 100.00 1214 100.00 100.00 1.83e-21 . . . . 16857 1 13 no GB AAC51731 . "Jagged1 [Homo sapiens]" . . . . . 100.00 1218 100.00 100.00 1.43e-21 . . . . 16857 1 14 no REF NP_000205 . "protein jagged-1 precursor [Homo sapiens]" . . . . . 100.00 1218 100.00 100.00 1.47e-21 . . . . 16857 1 15 no REF NP_001178107 . "protein jagged-1 precursor [Bos taurus]" . . . . . 100.00 1218 97.73 97.73 5.02e-21 . . . . 16857 1 16 no REF NP_038850 . "protein jagged-1 precursor [Mus musculus]" . . . . . 100.00 1218 97.73 97.73 5.32e-21 . . . . 16857 1 17 no REF NP_062020 . "protein jagged-1 precursor [Rattus norvegicus]" . . . . . 100.00 1219 97.73 97.73 6.03e-21 . . . . 16857 1 18 no REF XP_001116216 . "PREDICTED: protein jagged-1 [Macaca mulatta]" . . . . . 100.00 1181 100.00 100.00 1.53e-21 . . . . 16857 1 19 no SP P78504 . "RecName: Full=Protein jagged-1; Short=Jagged1; Short=hJ1; AltName: CD_antigen=CD339; Flags: Precursor" . . . . . 100.00 1218 100.00 100.00 1.47e-21 . . . . 16857 1 20 no SP Q63722 . "RecName: Full=Protein jagged-1; Short=Jagged1; AltName: CD_antigen=CD339; Flags: Precursor" . . . . . 100.00 1219 97.73 97.73 6.03e-21 . . . . 16857 1 21 no SP Q9QXX0 . "RecName: Full=Protein jagged-1; Short=Jagged1; AltName: CD_antigen=CD339; Flags: Precursor" . . . . . 100.00 1218 97.73 97.73 5.32e-21 . . . . 16857 1 22 no TPG DAA23668 . "TPA: jagged 1 (Alagille syndrome) [Bos taurus]" . . . . . 100.00 1218 97.73 97.73 5.02e-21 . . . . 16857 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 . ARG . 16857 1 2 . CYS . 16857 1 3 . GLN . 16857 1 4 . TYR . 16857 1 5 . GLY . 16857 1 6 . TRP . 16857 1 7 . GLN . 16857 1 8 . GLY . 16857 1 9 . LEU . 16857 1 10 . TYR . 16857 1 11 . CYS . 16857 1 12 . ASP . 16857 1 13 . LYS . 16857 1 14 . CYS . 16857 1 15 . ILE . 16857 1 16 . PRO . 16857 1 17 . HIS . 16857 1 18 . PRO . 16857 1 19 . GLY . 16857 1 20 . CYS . 16857 1 21 . VAL . 16857 1 22 . HIS . 16857 1 23 . GLY . 16857 1 24 . ILE . 16857 1 25 . CYS . 16857 1 26 . ASN . 16857 1 27 . GLU . 16857 1 28 . PRO . 16857 1 29 . TRP . 16857 1 30 . GLN . 16857 1 31 . CYS . 16857 1 32 . LEU . 16857 1 33 . CYS . 16857 1 34 . GLU . 16857 1 35 . THR . 16857 1 36 . ASN . 16857 1 37 . TRP . 16857 1 38 . GLY . 16857 1 39 . GLY . 16857 1 40 . GLN . 16857 1 41 . LEU . 16857 1 42 . CYS . 16857 1 43 . ASP . 16857 1 44 . LYS . 16857 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 . ARG 1 1 16857 1 . CYS 2 2 16857 1 . GLN 3 3 16857 1 . TYR 4 4 16857 1 . GLY 5 5 16857 1 . TRP 6 6 16857 1 . GLN 7 7 16857 1 . GLY 8 8 16857 1 . LEU 9 9 16857 1 . TYR 10 10 16857 1 . CYS 11 11 16857 1 . ASP 12 12 16857 1 . LYS 13 13 16857 1 . CYS 14 14 16857 1 . ILE 15 15 16857 1 . PRO 16 16 16857 1 . HIS 17 17 16857 1 . PRO 18 18 16857 1 . GLY 19 19 16857 1 . CYS 20 20 16857 1 . VAL 21 21 16857 1 . HIS 22 22 16857 1 . GLY 23 23 16857 1 . ILE 24 24 16857 1 . CYS 25 25 16857 1 . ASN 26 26 16857 1 . GLU 27 27 16857 1 . PRO 28 28 16857 1 . TRP 29 29 16857 1 . GLN 30 30 16857 1 . CYS 31 31 16857 1 . LEU 32 32 16857 1 . CYS 33 33 16857 1 . GLU 34 34 16857 1 . THR 35 35 16857 1 . ASN 36 36 16857 1 . TRP 37 37 16857 1 . GLY 38 38 16857 1 . GLY 39 39 16857 1 . GLN 40 40 16857 1 . LEU 41 41 16857 1 . CYS 42 42 16857 1 . ASP 43 43 16857 1 . LYS 44 44 16857 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 16857 _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 $JAG1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . JAG1 . . . . 16857 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 16857 _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 $JAG1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16857 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16857 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 JAG1 'natural abundance' . . 1 $JAG1 . . 0.5 . . mM . . . . 16857 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16857 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16857 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16857 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 JAG1 'natural abundance' . . 1 $JAG1 . . 0.5 . . mM . . . . 16857 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16857 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16857 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.5 . pH 16857 1 pressure 1 . atm 16857 1 temperature 298 . K 16857 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 16857 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.5 . pH 16857 2 pressure 1 . atm 16857 2 temperature 298 . K 16857 2 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16857 _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 'G ntert P.' . . 16857 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16857 1 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 16857 _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 16857 _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 . . . 16857 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 16857 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16857 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16857 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16857 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16857 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16857 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16857 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16857 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . . . . . 16857 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16857 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '2D 1H-1H NOESY' . . . 16857 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 . . 16857 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 1 1 ARG HA H 1 4.090 0.000 . 1 . . . . 1 R HA . 16857 1 2 . 1 1 1 1 ARG HB2 H 1 1.920 0.000 . 2 . . . . 1 R QB . 16857 1 3 . 1 1 1 1 ARG HB3 H 1 1.920 0.000 . 2 . . . . 1 R QB . 16857 1 4 . 1 1 1 1 ARG HD2 H 1 3.240 0.000 . 2 . . . . 1 R QD . 16857 1 5 . 1 1 1 1 ARG HD3 H 1 3.240 0.000 . 2 . . . . 1 R QD . 16857 1 6 . 1 1 1 1 ARG HG2 H 1 1.670 0.000 . 2 . . . . 1 R HG2 . 16857 1 7 . 1 1 1 1 ARG HG3 H 1 1.740 0.000 . 2 . . . . 1 R HG3 . 16857 1 8 . 1 1 2 2 CYS H H 1 8.370 0.000 . 1 . . . . 2 C H . 16857 1 9 . 1 1 2 2 CYS HA H 1 4.650 0.000 . 1 . . . . 2 C HA . 16857 1 10 . 1 1 2 2 CYS HB2 H 1 2.670 0.000 . 2 . . . . 2 C HB2 . 16857 1 11 . 1 1 2 2 CYS HB3 H 1 2.720 0.000 . 2 . . . . 2 C HB3 . 16857 1 12 . 1 1 3 3 GLN H H 1 7.820 0.000 . 1 . . . . 3 Q H . 16857 1 13 . 1 1 3 3 GLN HA H 1 4.160 0.000 . 1 . . . . 3 Q HA . 16857 1 14 . 1 1 3 3 GLN HB2 H 1 1.350 0.000 . 2 . . . . 3 Q QB . 16857 1 15 . 1 1 3 3 GLN HB3 H 1 1.350 0.000 . 2 . . . . 3 Q QB . 16857 1 16 . 1 1 3 3 GLN HG2 H 1 1.680 0.000 . 2 . . . . 3 Q HG2 . 16857 1 17 . 1 1 3 3 GLN HG3 H 1 1.810 0.000 . 2 . . . . 3 Q HG3 . 16857 1 18 . 1 1 4 4 TYR H H 1 8.600 0.000 . 1 . . . . 4 Y H . 16857 1 19 . 1 1 4 4 TYR HA H 1 4.630 0.000 . 1 . . . . 4 Y HA . 16857 1 20 . 1 1 4 4 TYR HB2 H 1 3.020 0.000 . 2 . . . . 4 Y HB2 . 16857 1 21 . 1 1 4 4 TYR HB3 H 1 3.320 0.000 . 2 . . . . 4 Y HB3 . 16857 1 22 . 1 1 4 4 TYR HD1 H 1 7.380 0.000 . 3 . . . . 4 Y QD . 16857 1 23 . 1 1 4 4 TYR HD2 H 1 7.380 0.000 . 3 . . . . 4 Y QD . 16857 1 24 . 1 1 4 4 TYR HE1 H 1 6.870 0.000 . 3 . . . . 4 Y QE . 16857 1 25 . 1 1 4 4 TYR HE2 H 1 6.870 0.000 . 3 . . . . 4 Y QE . 16857 1 26 . 1 1 5 5 GLY H H 1 8.600 0.000 . 1 . . . . 5 G H . 16857 1 27 . 1 1 5 5 GLY HA2 H 1 2.310 0.000 . 2 . . . . 5 G HA2 . 16857 1 28 . 1 1 5 5 GLY HA3 H 1 3.620 0.000 . 2 . . . . 5 G HA3 . 16857 1 29 . 1 1 6 6 TRP H H 1 7.880 0.000 . 1 . . . . 6 W H . 16857 1 30 . 1 1 6 6 TRP HA H 1 4.930 0.000 . 1 . . . . 6 W HA . 16857 1 31 . 1 1 6 6 TRP HB2 H 1 2.980 0.000 . 2 . . . . 6 W QB . 16857 1 32 . 1 1 6 6 TRP HB3 H 1 2.980 0.000 . 2 . . . . 6 W QB . 16857 1 33 . 1 1 6 6 TRP HD1 H 1 6.740 0.000 . 1 . . . . 6 W HD1 . 16857 1 34 . 1 1 6 6 TRP HE1 H 1 10.120 0.000 . 1 . . . . 6 W HE1 . 16857 1 35 . 1 1 6 6 TRP HE3 H 1 7.090 0.000 . 1 . . . . 6 W HE3 . 16857 1 36 . 1 1 6 6 TRP HH2 H 1 7.210 0.000 . 1 . . . . 6 W HH2 . 16857 1 37 . 1 1 6 6 TRP HZ2 H 1 7.460 0.000 . 1 . . . . 6 W HZ2 . 16857 1 38 . 1 1 6 6 TRP HZ3 H 1 6.860 0.000 . 1 . . . . 6 W HZ3 . 16857 1 39 . 1 1 7 7 GLN H H 1 9.610 0.000 . 1 . . . . 7 Q H . 16857 1 40 . 1 1 7 7 GLN HA H 1 5.000 0.000 . 1 . . . . 7 Q HA . 16857 1 41 . 1 1 7 7 GLN HB2 H 1 1.750 0.000 . 2 . . . . 7 Q QB . 16857 1 42 . 1 1 7 7 GLN HB3 H 1 1.750 0.000 . 2 . . . . 7 Q QB . 16857 1 43 . 1 1 7 7 GLN HE21 H 1 7.130 0.000 . 2 . . . . 7 Q HE21 . 16857 1 44 . 1 1 7 7 GLN HE22 H 1 6.780 0.000 . 2 . . . . 7 Q HE22 . 16857 1 45 . 1 1 7 7 GLN HG2 H 1 2.130 0.000 . 2 . . . . 7 Q HG2 . 16857 1 46 . 1 1 7 7 GLN HG3 H 1 2.220 0.000 . 2 . . . . 7 Q HG3 . 16857 1 47 . 1 1 8 8 GLY H H 1 8.150 0.000 . 1 . . . . 8 G H . 16857 1 48 . 1 1 8 8 GLY HA2 H 1 3.770 0.000 . 2 . . . . 8 G HA2 . 16857 1 49 . 1 1 8 8 GLY HA3 H 1 4.850 0.000 . 2 . . . . 8 G HA3 . 16857 1 50 . 1 1 9 9 LEU H H 1 8.460 0.000 . 1 . . . . 9 L H . 16857 1 51 . 1 1 9 9 LEU HA H 1 3.860 0.000 . 1 . . . . 9 L HA . 16857 1 52 . 1 1 9 9 LEU HB2 H 1 1.090 0.000 . 2 . . . . 9 L HB2 . 16857 1 53 . 1 1 9 9 LEU HB3 H 1 1.330 0.000 . 2 . . . . 9 L HB3 . 16857 1 54 . 1 1 9 9 LEU HD11 H 1 0.700 0.000 . . . . . . 9 L QD1 . 16857 1 55 . 1 1 9 9 LEU HD12 H 1 0.700 0.000 . . . . . . 9 L QD1 . 16857 1 56 . 1 1 9 9 LEU HD13 H 1 0.700 0.000 . . . . . . 9 L QD1 . 16857 1 57 . 1 1 9 9 LEU HD21 H 1 0.770 0.000 . . . . . . 9 L QD2 . 16857 1 58 . 1 1 9 9 LEU HD22 H 1 0.770 0.000 . . . . . . 9 L QD2 . 16857 1 59 . 1 1 9 9 LEU HD23 H 1 0.770 0.000 . . . . . . 9 L QD2 . 16857 1 60 . 1 1 9 9 LEU HG H 1 0.980 0.000 . 1 . . . . 9 L HG . 16857 1 61 . 1 1 10 10 TYR H H 1 8.720 0.000 . 1 . . . . 10 Y H . 16857 1 62 . 1 1 10 10 TYR HA H 1 4.770 0.000 . 1 . . . . 10 Y HA . 16857 1 63 . 1 1 10 10 TYR HB2 H 1 2.560 0.000 . 2 . . . . 10 Y HB2 . 16857 1 64 . 1 1 10 10 TYR HB3 H 1 3.340 0.000 . 2 . . . . 10 Y HB3 . 16857 1 65 . 1 1 10 10 TYR HD1 H 1 7.130 0.000 . 3 . . . . 10 Y QD . 16857 1 66 . 1 1 10 10 TYR HD2 H 1 7.130 0.000 . 3 . . . . 10 Y QD . 16857 1 67 . 1 1 10 10 TYR HE1 H 1 6.780 0.000 . 3 . . . . 10 Y QE . 16857 1 68 . 1 1 10 10 TYR HE2 H 1 6.780 0.000 . 3 . . . . 10 Y QE . 16857 1 69 . 1 1 11 11 CYS H H 1 7.970 0.000 . 1 . . . . 11 C H . 16857 1 70 . 1 1 11 11 CYS HA H 1 4.140 0.000 . 1 . . . . 11 C HA . 16857 1 71 . 1 1 11 11 CYS HB2 H 1 2.870 0.000 . 2 . . . . 11 C HB2 . 16857 1 72 . 1 1 11 11 CYS HB3 H 1 3.280 0.000 . 2 . . . . 11 C HB3 . 16857 1 73 . 1 1 12 12 ASP H H 1 8.460 0.000 . 1 . . . . 12 D H . 16857 1 74 . 1 1 12 12 ASP HA H 1 4.530 0.000 . 1 . . . . 12 D HA . 16857 1 75 . 1 1 12 12 ASP HB2 H 1 2.300 0.000 . 2 . . . . 12 D HB2 . 16857 1 76 . 1 1 12 12 ASP HB3 H 1 2.940 0.000 . 2 . . . . 12 D HB3 . 16857 1 77 . 1 1 13 13 LYS H H 1 8.620 0.000 . 1 . . . . 13 K H . 16857 1 78 . 1 1 13 13 LYS HA H 1 5.080 0.000 . 1 . . . . 13 K HA . 16857 1 79 . 1 1 13 13 LYS HB2 H 1 1.750 0.000 . 2 . . . . 13 K QB . 16857 1 80 . 1 1 13 13 LYS HB3 H 1 1.750 0.000 . 2 . . . . 13 K QB . 16857 1 81 . 1 1 13 13 LYS HD2 H 1 1.710 0.000 . 2 . . . . 13 K QD . 16857 1 82 . 1 1 13 13 LYS HD3 H 1 1.710 0.000 . 2 . . . . 13 K QD . 16857 1 83 . 1 1 13 13 LYS HE2 H 1 3.100 0.000 . 2 . . . . 13 K QE . 16857 1 84 . 1 1 13 13 LYS HE3 H 1 3.100 0.000 . 2 . . . . 13 K QE . 16857 1 85 . 1 1 13 13 LYS HG2 H 1 1.580 0.000 . 2 . . . . 13 K QG . 16857 1 86 . 1 1 13 13 LYS HG3 H 1 1.580 0.000 . 2 . . . . 13 K QG . 16857 1 87 . 1 1 14 14 CYS H H 1 8.440 0.000 . 1 . . . . 14 C H . 16857 1 88 . 1 1 14 14 CYS HA H 1 3.510 0.000 . 1 . . . . 14 C HA . 16857 1 89 . 1 1 14 14 CYS HB2 H 1 1.940 0.000 . 2 . . . . 14 C HB2 . 16857 1 90 . 1 1 14 14 CYS HB3 H 1 1.780 0.000 . 2 . . . . 14 C HB3 . 16857 1 91 . 1 1 15 15 ILE H H 1 7.210 0.000 . 1 . . . . 15 I H . 16857 1 92 . 1 1 15 15 ILE HA H 1 4.040 0.000 . 1 . . . . 15 I HA . 16857 1 93 . 1 1 15 15 ILE HB H 1 0.430 0.000 . 1 . . . . 15 I HB . 16857 1 94 . 1 1 15 15 ILE HD11 H 1 0.480 0.000 . . . . . . 15 I QD1 . 16857 1 95 . 1 1 15 15 ILE HD12 H 1 0.480 0.000 . . . . . . 15 I QD1 . 16857 1 96 . 1 1 15 15 ILE HD13 H 1 0.480 0.000 . . . . . . 15 I QD1 . 16857 1 97 . 1 1 15 15 ILE HG12 H 1 0.860 0.000 . . . . . . 15 I QG1 . 16857 1 98 . 1 1 15 15 ILE HG13 H 1 0.860 0.000 . . . . . . 15 I QG1 . 16857 1 99 . 1 1 15 15 ILE HG21 H 1 1.350 0.000 . . . . . . 15 I QG2 . 16857 1 100 . 1 1 15 15 ILE HG22 H 1 1.350 0.000 . . . . . . 15 I QG2 . 16857 1 101 . 1 1 15 15 ILE HG23 H 1 1.350 0.000 . . . . . . 15 I QG2 . 16857 1 102 . 1 1 16 16 PRO HA H 1 4.390 0.000 . 1 . . . . 16 P HA . 16857 1 103 . 1 1 16 16 PRO HB2 H 1 1.980 0.000 . 2 . . . . 16 P QB . 16857 1 104 . 1 1 16 16 PRO HB3 H 1 1.980 0.000 . 2 . . . . 16 P QB . 16857 1 105 . 1 1 16 16 PRO HD2 H 1 3.550 0.000 . 2 . . . . 16 P HD2 . 16857 1 106 . 1 1 16 16 PRO HD3 H 1 3.700 0.000 . 2 . . . . 16 P HD3 . 16857 1 107 . 1 1 16 16 PRO HG2 H 1 1.760 0.000 . 2 . . . . 16 P HG2 . 16857 1 108 . 1 1 16 16 PRO HG3 H 1 1.890 0.000 . 2 . . . . 16 P HG3 . 16857 1 109 . 1 1 17 17 HIS H H 1 8.990 0.000 . 1 . . . . 17 H H . 16857 1 110 . 1 1 17 17 HIS HA H 1 4.990 0.000 . 1 . . . . 17 H HA . 16857 1 111 . 1 1 17 17 HIS HB2 H 1 2.720 0.000 . 2 . . . . 17 H HB2 . 16857 1 112 . 1 1 17 17 HIS HB3 H 1 3.240 0.000 . 2 . . . . 17 H HB3 . 16857 1 113 . 1 1 17 17 HIS HD2 H 1 7.470 0.000 . 1 . . . . 17 H HD2 . 16857 1 114 . 1 1 17 17 HIS HE1 H 1 8.440 0.000 . 1 . . . . 17 H HE1 . 16857 1 115 . 1 1 18 18 PRO HA H 1 4.410 0.000 . 1 . . . . 18 P HA . 16857 1 116 . 1 1 18 18 PRO HB2 H 1 2.250 0.000 . 2 . . . . 18 P QB . 16857 1 117 . 1 1 18 18 PRO HB3 H 1 2.250 0.000 . 2 . . . . 18 P QB . 16857 1 118 . 1 1 18 18 PRO HD2 H 1 3.600 0.000 . 2 . . . . 18 P QD . 16857 1 119 . 1 1 18 18 PRO HD3 H 1 3.600 0.000 . 2 . . . . 18 P QD . 16857 1 120 . 1 1 18 18 PRO HG2 H 1 1.810 0.000 . 2 . . . . 18 P HG2 . 16857 1 121 . 1 1 18 18 PRO HG3 H 1 1.890 0.000 . 2 . . . . 18 P HG3 . 16857 1 122 . 1 1 19 19 GLY H H 1 9.170 0.000 . 1 . . . . 19 G H . 16857 1 123 . 1 1 19 19 GLY HA2 H 1 3.610 0.000 . 2 . . . . 19 G HA2 . 16857 1 124 . 1 1 19 19 GLY HA3 H 1 4.180 0.000 . 2 . . . . 19 G HA3 . 16857 1 125 . 1 1 20 20 CYS H H 1 8.010 0.000 . 1 . . . . 20 C H . 16857 1 126 . 1 1 20 20 CYS HA H 1 4.120 0.000 . 1 . . . . 20 C HA . 16857 1 127 . 1 1 20 20 CYS HB2 H 1 2.780 0.000 . 2 . . . . 20 C HB2 . 16857 1 128 . 1 1 20 20 CYS HB3 H 1 3.260 0.000 . 2 . . . . 20 C HB3 . 16857 1 129 . 1 1 21 21 VAL H H 1 8.770 0.000 . 1 . . . . 21 V H . 16857 1 130 . 1 1 21 21 VAL HA H 1 3.960 0.000 . 1 . . . . 21 V HA . 16857 1 131 . 1 1 21 21 VAL HB H 1 1.550 0.000 . 1 . . . . 21 V HB . 16857 1 132 . 1 1 21 21 VAL HG11 H 1 0.100 0.000 . . . . . . 21 V QG1 . 16857 1 133 . 1 1 21 21 VAL HG12 H 1 0.100 0.000 . . . . . . 21 V QG1 . 16857 1 134 . 1 1 21 21 VAL HG13 H 1 0.100 0.000 . . . . . . 21 V QG1 . 16857 1 135 . 1 1 21 21 VAL HG21 H 1 0.930 0.000 . . . . . . 21 V QG2 . 16857 1 136 . 1 1 21 21 VAL HG22 H 1 0.930 0.000 . . . . . . 21 V QG2 . 16857 1 137 . 1 1 21 21 VAL HG23 H 1 0.930 0.000 . . . . . . 21 V QG2 . 16857 1 138 . 1 1 22 22 HIS H H 1 7.670 0.000 . 1 . . . . 22 H H . 16857 1 139 . 1 1 22 22 HIS HA H 1 4.580 0.000 . 1 . . . . 22 H HA . 16857 1 140 . 1 1 22 22 HIS HB2 H 1 2.680 0.000 . 2 . . . . 22 H HB2 . 16857 1 141 . 1 1 22 22 HIS HB3 H 1 2.440 0.000 . 2 . . . . 22 H HB3 . 16857 1 142 . 1 1 22 22 HIS HD2 H 1 5.390 0.000 . 1 . . . . 22 H HD2 . 16857 1 143 . 1 1 22 22 HIS HE1 H 1 8.250 0.000 . 1 . . . . 22 H HE1 . 16857 1 144 . 1 1 23 23 GLY H H 1 7.210 0.000 . 1 . . . . 23 G H . 16857 1 145 . 1 1 23 23 GLY HA2 H 1 3.460 0.000 . 2 . . . . 23 G HA2 . 16857 1 146 . 1 1 23 23 GLY HA3 H 1 4.960 0.000 . 2 . . . . 23 G HA3 . 16857 1 147 . 1 1 24 24 ILE H H 1 8.270 0.000 . 1 . . . . 24 I H . 16857 1 148 . 1 1 24 24 ILE HA H 1 4.750 0.000 . 1 . . . . 24 I HA . 16857 1 149 . 1 1 24 24 ILE HB H 1 2.100 0.000 . 1 . . . . 24 I HB . 16857 1 150 . 1 1 24 24 ILE HD11 H 1 0.790 0.000 . . . . . . 24 I QD1 . 16857 1 151 . 1 1 24 24 ILE HD12 H 1 0.790 0.000 . . . . . . 24 I QD1 . 16857 1 152 . 1 1 24 24 ILE HD13 H 1 0.790 0.000 . . . . . . 24 I QD1 . 16857 1 153 . 1 1 24 24 ILE HG12 H 1 1.120 0.000 . . . . . . 24 I QG1 . 16857 1 154 . 1 1 24 24 ILE HG13 H 1 1.120 0.000 . . . . . . 24 I QG1 . 16857 1 155 . 1 1 24 24 ILE HG21 H 1 0.880 0.000 . . . . . . 24 I QG2 . 16857 1 156 . 1 1 24 24 ILE HG22 H 1 0.880 0.000 . . . . . . 24 I QG2 . 16857 1 157 . 1 1 24 24 ILE HG23 H 1 0.880 0.000 . . . . . . 24 I QG2 . 16857 1 158 . 1 1 25 25 CYS H H 1 8.530 0.000 . 1 . . . . 25 C H . 16857 1 159 . 1 1 25 25 CYS HA H 1 4.930 0.000 . 1 . . . . 25 C HA . 16857 1 160 . 1 1 25 25 CYS HB2 H 1 4.130 0.000 . 2 . . . . 25 C HB2 . 16857 1 161 . 1 1 25 25 CYS HB3 H 1 2.570 0.000 . 2 . . . . 25 C HB3 . 16857 1 162 . 1 1 26 26 ASN H H 1 8.590 0.000 . 1 . . . . 26 N H . 16857 1 163 . 1 1 26 26 ASN HA H 1 4.860 0.000 . 1 . . . . 26 N HA . 16857 1 164 . 1 1 26 26 ASN HB2 H 1 2.910 0.000 . 2 . . . . 26 N QB . 16857 1 165 . 1 1 26 26 ASN HB3 H 1 2.910 0.000 . 2 . . . . 26 N QB . 16857 1 166 . 1 1 26 26 ASN HD21 H 1 7.740 0.000 . 2 . . . . 26 N HD21 . 16857 1 167 . 1 1 26 26 ASN HD22 H 1 6.940 0.000 . 2 . . . . 26 N HD22 . 16857 1 168 . 1 1 27 27 GLU H H 1 7.980 0.000 . 1 . . . . 27 E H . 16857 1 169 . 1 1 27 27 GLU HA H 1 4.460 0.000 . 1 . . . . 27 E HA . 16857 1 170 . 1 1 27 27 GLU HB2 H 1 2.180 0.000 . 2 . . . . 27 E QB . 16857 1 171 . 1 1 27 27 GLU HB3 H 1 2.180 0.000 . 2 . . . . 27 E QB . 16857 1 172 . 1 1 27 27 GLU HG2 H 1 1.490 0.000 . 2 . . . . 27 E HG2 . 16857 1 173 . 1 1 27 27 GLU HG3 H 1 2.320 0.000 . 2 . . . . 27 E HG3 . 16857 1 174 . 1 1 28 28 PRO HA H 1 3.170 0.000 . 1 . . . . 28 P HA . 16857 1 175 . 1 1 28 28 PRO HB2 H 1 1.080 0.000 . 2 . . . . 28 P HB2 . 16857 1 176 . 1 1 28 28 PRO HB3 H 1 0.790 0.000 . 2 . . . . 28 P HB3 . 16857 1 177 . 1 1 28 28 PRO HD2 H 1 3.380 0.000 . 2 . . . . 28 P HD2 . 16857 1 178 . 1 1 28 28 PRO HD3 H 1 2.940 0.000 . 2 . . . . 28 P HD3 . 16857 1 179 . 1 1 28 28 PRO HG2 H 1 1.350 0.000 . 2 . . . . 28 P QG . 16857 1 180 . 1 1 28 28 PRO HG3 H 1 1.350 0.000 . 2 . . . . 28 P QG . 16857 1 181 . 1 1 29 29 TRP H H 1 9.040 0.000 . 1 . . . . 29 W H . 16857 1 182 . 1 1 29 29 TRP HA H 1 4.220 0.000 . 1 . . . . 29 W HA . 16857 1 183 . 1 1 29 29 TRP HB2 H 1 3.400 0.000 . 2 . . . . 29 W HB2 . 16857 1 184 . 1 1 29 29 TRP HB3 H 1 3.520 0.000 . 2 . . . . 29 W HB3 . 16857 1 185 . 1 1 29 29 TRP HD1 H 1 6.940 0.000 . 1 . . . . 29 W HD1 . 16857 1 186 . 1 1 29 29 TRP HE1 H 1 9.360 0.000 . 1 . . . . 29 W HE1 . 16857 1 187 . 1 1 29 29 TRP HE3 H 1 7.120 0.000 . 1 . . . . 29 W HE3 . 16857 1 188 . 1 1 29 29 TRP HH2 H 1 6.790 0.000 . 1 . . . . 29 W HH2 . 16857 1 189 . 1 1 29 29 TRP HZ2 H 1 5.870 0.000 . 1 . . . . 29 W HZ2 . 16857 1 190 . 1 1 29 29 TRP HZ3 H 1 6.840 0.000 . 1 . . . . 29 W HZ3 . 16857 1 191 . 1 1 30 30 GLN H H 1 7.160 0.000 . 1 . . . . 30 Q H . 16857 1 192 . 1 1 30 30 GLN HA H 1 4.470 0.000 . 1 . . . . 30 Q HA . 16857 1 193 . 1 1 30 30 GLN HB2 H 1 2.090 0.000 . 2 . . . . 30 Q HB2 . 16857 1 194 . 1 1 30 30 GLN HB3 H 1 2.210 0.000 . 2 . . . . 30 Q HB3 . 16857 1 195 . 1 1 30 30 GLN HE21 H 1 7.420 0.000 . . . . . . 30 Q QE2 . 16857 1 196 . 1 1 30 30 GLN HE22 H 1 7.420 0.000 . . . . . . 30 Q QE2 . 16857 1 197 . 1 1 30 30 GLN HG2 H 1 2.420 0.000 . 2 . . . . 30 Q HG2 . 16857 1 198 . 1 1 30 30 GLN HG3 H 1 2.480 0.000 . 2 . . . . 30 Q HG3 . 16857 1 199 . 1 1 31 31 CYS H H 1 9.100 0.000 . 1 . . . . 31 C H . 16857 1 200 . 1 1 31 31 CYS HA H 1 4.530 0.000 . 1 . . . . 31 C HA . 16857 1 201 . 1 1 31 31 CYS HB2 H 1 2.530 0.000 . 2 . . . . 31 C HB2 . 16857 1 202 . 1 1 31 31 CYS HB3 H 1 3.230 0.000 . 2 . . . . 31 C HB3 . 16857 1 203 . 1 1 32 32 LEU H H 1 9.660 0.000 . 1 . . . . 32 L H . 16857 1 204 . 1 1 32 32 LEU HA H 1 4.680 0.000 . 1 . . . . 32 L HA . 16857 1 205 . 1 1 32 32 LEU HB2 H 1 1.750 0.000 . 2 . . . . 32 L HB2 . 16857 1 206 . 1 1 32 32 LEU HB3 H 1 1.400 0.000 . 2 . . . . 32 L HB3 . 16857 1 207 . 1 1 32 32 LEU HD11 H 1 0.820 0.000 . . . . . . 32 L QD1 . 16857 1 208 . 1 1 32 32 LEU HD12 H 1 0.820 0.000 . . . . . . 32 L QD1 . 16857 1 209 . 1 1 32 32 LEU HD13 H 1 0.820 0.000 . . . . . . 32 L QD1 . 16857 1 210 . 1 1 32 32 LEU HD21 H 1 0.850 0.000 . . . . . . 32 L QD2 . 16857 1 211 . 1 1 32 32 LEU HD22 H 1 0.850 0.000 . . . . . . 32 L QD2 . 16857 1 212 . 1 1 32 32 LEU HD23 H 1 0.850 0.000 . . . . . . 32 L QD2 . 16857 1 213 . 1 1 32 32 LEU HG H 1 1.630 0.000 . 1 . . . . 32 L HG . 16857 1 214 . 1 1 33 33 CYS H H 1 8.640 0.000 . 1 . . . . 33 C H . 16857 1 215 . 1 1 33 33 CYS HA H 1 4.970 0.000 . 1 . . . . 33 C HA . 16857 1 216 . 1 1 33 33 CYS HB2 H 1 2.740 0.000 . 2 . . . . 33 C HB2 . 16857 1 217 . 1 1 33 33 CYS HB3 H 1 3.450 0.000 . 2 . . . . 33 C HB3 . 16857 1 218 . 1 1 34 34 GLU H H 1 8.610 0.000 . 1 . . . . 34 E H . 16857 1 219 . 1 1 34 34 GLU HA H 1 4.430 0.000 . 1 . . . . 34 E HA . 16857 1 220 . 1 1 34 34 GLU HB2 H 1 2.030 0.000 . 2 . . . . 34 E HB2 . 16857 1 221 . 1 1 34 34 GLU HB3 H 1 2.280 0.000 . 2 . . . . 34 E HB3 . 16857 1 222 . 1 1 34 34 GLU HG2 H 1 2.370 0.000 . 2 . . . . 34 E HG2 . 16857 1 223 . 1 1 34 34 GLU HG3 H 1 2.460 0.000 . 2 . . . . 34 E HG3 . 16857 1 224 . 1 1 35 35 THR H H 1 8.340 0.000 . 1 . . . . 35 T H . 16857 1 225 . 1 1 35 35 THR HA H 1 3.850 0.000 . 1 . . . . 35 T HA . 16857 1 226 . 1 1 35 35 THR HB H 1 3.990 0.000 . 1 . . . . 35 T HB . 16857 1 227 . 1 1 35 35 THR HG21 H 1 1.260 0.000 . . . . . . 35 T QG2 . 16857 1 228 . 1 1 35 35 THR HG22 H 1 1.260 0.000 . . . . . . 35 T QG2 . 16857 1 229 . 1 1 35 35 THR HG23 H 1 1.260 0.000 . . . . . . 35 T QG2 . 16857 1 230 . 1 1 36 36 ASN H H 1 8.690 0.000 . 1 . . . . 36 N H . 16857 1 231 . 1 1 36 36 ASN HA H 1 4.260 0.000 . 1 . . . . 36 N HA . 16857 1 232 . 1 1 36 36 ASN HB2 H 1 2.600 0.000 . 2 . . . . 36 N HB2 . 16857 1 233 . 1 1 36 36 ASN HB3 H 1 2.830 0.000 . 2 . . . . 36 N HB3 . 16857 1 234 . 1 1 36 36 ASN HD21 H 1 7.340 0.000 . 2 . . . . 36 N HD21 . 16857 1 235 . 1 1 36 36 ASN HD22 H 1 6.740 0.000 . 2 . . . . 36 N HD22 . 16857 1 236 . 1 1 37 37 TRP H H 1 8.060 0.000 . 1 . . . . 37 W H . 16857 1 237 . 1 1 37 37 TRP HA H 1 4.840 0.000 . 1 . . . . 37 W HA . 16857 1 238 . 1 1 37 37 TRP HB2 H 1 3.180 0.000 . 2 . . . . 37 W HB2 . 16857 1 239 . 1 1 37 37 TRP HB3 H 1 3.080 0.000 . 2 . . . . 37 W HB3 . 16857 1 240 . 1 1 37 37 TRP HD1 H 1 6.920 0.000 . 1 . . . . 37 W HD1 . 16857 1 241 . 1 1 37 37 TRP HE1 H 1 9.640 0.000 . 1 . . . . 37 W HE1 . 16857 1 242 . 1 1 37 37 TRP HE3 H 1 7.630 0.000 . 1 . . . . 37 W HE3 . 16857 1 243 . 1 1 37 37 TRP HH2 H 1 7.090 0.000 . 1 . . . . 37 W HH2 . 16857 1 244 . 1 1 37 37 TRP HZ2 H 1 7.000 0.000 . 1 . . . . 37 W HZ2 . 16857 1 245 . 1 1 37 37 TRP HZ3 H 1 6.920 0.000 . 1 . . . . 37 W HZ3 . 16857 1 246 . 1 1 38 38 GLY H H 1 9.270 0.000 . 1 . . . . 38 G H . 16857 1 247 . 1 1 38 38 GLY HA2 H 1 3.890 0.000 . 2 . . . . 38 G HA2 . 16857 1 248 . 1 1 38 38 GLY HA3 H 1 4.890 0.000 . 2 . . . . 38 G HA3 . 16857 1 249 . 1 1 39 39 GLY H H 1 8.060 0.000 . 1 . . . . 39 G H . 16857 1 250 . 1 1 39 39 GLY HA2 H 1 3.840 0.000 . 2 . . . . 39 G HA2 . 16857 1 251 . 1 1 39 39 GLY HA3 H 1 4.770 0.000 . 2 . . . . 39 G HA3 . 16857 1 252 . 1 1 40 40 GLN H H 1 8.670 0.000 . 1 . . . . 40 Q H . 16857 1 253 . 1 1 40 40 GLN HA H 1 3.990 0.000 . 1 . . . . 40 Q HA . 16857 1 254 . 1 1 40 40 GLN HB2 H 1 1.940 0.000 . 2 . . . . 40 Q HB2 . 16857 1 255 . 1 1 40 40 GLN HB3 H 1 2.010 0.000 . 2 . . . . 40 Q HB3 . 16857 1 256 . 1 1 40 40 GLN HE21 H 1 7.550 0.000 . 2 . . . . 40 Q HE21 . 16857 1 257 . 1 1 40 40 GLN HE22 H 1 6.870 0.000 . 2 . . . . 40 Q HE22 . 16857 1 258 . 1 1 40 40 GLN HG2 H 1 2.230 0.000 . 2 . . . . 40 Q HG2 . 16857 1 259 . 1 1 40 40 GLN HG3 H 1 2.380 0.000 . 2 . . . . 40 Q HG3 . 16857 1 260 . 1 1 41 41 LEU H H 1 8.770 0.000 . 1 . . . . 41 L H . 16857 1 261 . 1 1 41 41 LEU HA H 1 4.690 0.000 . 1 . . . . 41 L HA . 16857 1 262 . 1 1 41 41 LEU HB2 H 1 1.430 0.000 . 2 . . . . 41 L HB2 . 16857 1 263 . 1 1 41 41 LEU HB3 H 1 1.890 0.000 . 2 . . . . 41 L HB3 . 16857 1 264 . 1 1 41 41 LEU HD11 H 1 0.820 0.000 . . . . . . 41 L QD1 . 16857 1 265 . 1 1 41 41 LEU HD12 H 1 0.820 0.000 . . . . . . 41 L QD1 . 16857 1 266 . 1 1 41 41 LEU HD13 H 1 0.820 0.000 . . . . . . 41 L QD1 . 16857 1 267 . 1 1 41 41 LEU HD21 H 1 0.450 0.000 . . . . . . 41 L QD2 . 16857 1 268 . 1 1 41 41 LEU HD22 H 1 0.450 0.000 . . . . . . 41 L QD2 . 16857 1 269 . 1 1 41 41 LEU HD23 H 1 0.450 0.000 . . . . . . 41 L QD2 . 16857 1 270 . 1 1 41 41 LEU HG H 1 1.350 0.000 . 1 . . . . 41 L HG . 16857 1 271 . 1 1 42 42 CYS H H 1 7.870 0.000 . 1 . . . . 42 C H . 16857 1 272 . 1 1 42 42 CYS HA H 1 4.400 0.000 . 1 . . . . 42 C HA . 16857 1 273 . 1 1 42 42 CYS HB2 H 1 2.450 0.000 . 2 . . . . 42 C HB2 . 16857 1 274 . 1 1 42 42 CYS HB3 H 1 2.790 0.000 . 2 . . . . 42 C HB3 . 16857 1 275 . 1 1 43 43 ASP H H 1 8.740 0.000 . 1 . . . . 43 D H . 16857 1 276 . 1 1 43 43 ASP HA H 1 4.700 0.000 . 1 . . . . 43 D HA . 16857 1 277 . 1 1 43 43 ASP HB2 H 1 2.220 0.000 . 2 . . . . 43 D HB2 . 16857 1 278 . 1 1 43 43 ASP HB3 H 1 2.980 0.000 . 2 . . . . 43 D HB3 . 16857 1 279 . 1 1 44 44 LYS H H 1 8.730 0.000 . 1 . . . . 44 K H . 16857 1 280 . 1 1 44 44 LYS HA H 1 4.700 0.000 . 1 . . . . 44 K HA . 16857 1 281 . 1 1 44 44 LYS HB2 H 1 1.840 0.000 . 2 . . . . 44 K QB . 16857 1 282 . 1 1 44 44 LYS HB3 H 1 1.840 0.000 . 2 . . . . 44 K QB . 16857 1 283 . 1 1 44 44 LYS HD2 H 1 1.450 0.000 . 2 . . . . 44 K HD2 . 16857 1 284 . 1 1 44 44 LYS HD3 H 1 1.580 0.000 . 2 . . . . 44 K HD3 . 16857 1 285 . 1 1 44 44 LYS HE2 H 1 3.070 0.000 . 2 . . . . 44 K QE . 16857 1 286 . 1 1 44 44 LYS HE3 H 1 3.070 0.000 . 2 . . . . 44 K QE . 16857 1 287 . 1 1 44 44 LYS HG2 H 1 1.690 0.000 . 2 . . . . 44 K QG . 16857 1 288 . 1 1 44 44 LYS HG3 H 1 1.690 0.000 . 2 . . . . 44 K QG . 16857 1 stop_ save_