data_16468 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16468 _Entry.Title ; High-resolution solution structure of the ASIC1a blocker PcTX1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-08-25 _Entry.Accession_date 2009-08-25 _Entry.Last_release_date 2012-08-03 _Entry.Original_release_date 2012-08-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 25 STRUCTURES' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Glenn King N. F. . 16468 2 Mehdi Mobli . . . 16468 3 Natalie Saez . J. . 16468 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16468 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cystine knot' . 16468 'peptide toxin' . 16468 pi-theraphotoxin-Pc1a . 16468 'Psalmotoxin 1' . 16468 'spider toxin' . 16468 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16468 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 161 16468 '15N chemical shifts' 42 16468 '1H chemical shifts' 273 16468 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 . . 2012-08-03 2009-08-25 original author . 16468 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1LMM . 16468 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16468 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'High-resolution solution structure of the ASIC1a blocker PcTx1' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 Natalie Saez N. J. . 16468 1 2 Mehdi Mobli . . . 16468 1 3 Lachlan Rash . D. . 16468 1 4 Glenn King . F. . 16468 1 stop_ save_ save_Reference_citation _Citation.Sf_category citations _Citation.Sf_framecode Reference_citation _Citation.Entry_ID 16468 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1110/ps.0307003 _Citation.PubMed_ID 12824480 _Citation.Full_citation . _Citation.Title 'Recombinant production and solution structure of PcTx1, the specific peptide inhibitor of ASIC1a proton-gated cation channels' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 7 _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 1332 _Citation.Page_last 1343 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Pierre Escoubas N. . . 16468 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16468 _Assembly.ID 1 _Assembly.Name PcTx1 _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 PcTx1 1 $PcTx1 A . yes native no no . . . 16468 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 1 . 1 PcTx1 1 CYS 4 4 SG . 1 PcTx1 1 CYS 19 19 SG . PcTx1 4 CYS SG . PcTx1 19 CYS SG 16468 1 2 disulfide 1 . 1 PcTx1 1 CYS 11 11 SG . 1 PcTx1 1 CYS 24 24 SG . PcTx1 11 CYS SG . PcTx1 24 CYS SG 16468 1 3 disulfide 1 . 1 PcTx1 1 CYS 18 18 SG . 1 PcTx1 1 CYS 34 34 SG . PcTx1 18 CYS SG . PcTx1 34 CYS SG 16468 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PcTx1 _Entity.Sf_category entity _Entity.Sf_framecode PcTx1 _Entity.Entry_ID 16468 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PcTx1 _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 ; SEDCIPKWKGCVNRHGDCCE GLECWKRRRSFEVCVPKTPK T ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residue 1 is a vestige of the TEV cleavage site used for recombinant production of the protein.' _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 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment PcTx1 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4792.611 _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 yes PDB 1LMM . PcTx1 . . . . . . . . . . . . . . 16468 1 2 yes UNP P60514 . PcTx1 . . . . . . . . . . . . . . 16468 1 3 no BMRB 26504 . TRTX-Pc1a . . . . . 97.56 40 100.00 100.00 1.44e-19 . . . . 16468 1 4 no PDB 1LMM . "Solution Structure Of Psmalmotoxin 1, The First Characterized Specific Blocker Of Asic1a Na+ Channel" . . . . . 97.56 40 100.00 100.00 1.44e-19 . . . . 16468 1 5 no PDB 2KNI . "High-resolution Solution Structure Of The Asic1a Blocker Pctx1" . . . . . 100.00 41 100.00 100.00 3.06e-20 . . . . 16468 1 6 no PDB 3S3X . "Structure Of Chicken Acid-Sensing Ion Channel 1 At 3.0 A Resolution In Complex With Psalmotoxin" . . . . . 90.24 37 100.00 100.00 1.45e-17 . . . . 16468 1 7 no PDB 4FZ0 . "Crystal Structure Of Acid-Sensing Ion Channel In Complex With Psalmotoxin 1 At Low Ph" . . . . . 97.56 40 100.00 100.00 1.44e-19 . . . . 16468 1 8 no PDB 4FZ1 . "Crystal Structure Of Acid-Sensing Ion Channel In Complex With Psalmotoxin 1 At High Ph" . . . . . 97.56 40 100.00 100.00 1.44e-19 . . . . 16468 1 9 no SP P60514 . "RecName: Full=Pi-theraphotoxin-Pc1a; Short=Pi-TRTX-Pc1a; AltName: Full=PcTx1; AltName: Full=Psalmotoxin-1" . . . . . 97.56 40 100.00 100.00 1.44e-19 . . . . 16468 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'ASIC1a blocker' 16468 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 . SER . 16468 1 2 . GLU . 16468 1 3 . ASP . 16468 1 4 . CYS . 16468 1 5 . ILE . 16468 1 6 . PRO . 16468 1 7 . LYS . 16468 1 8 . TRP . 16468 1 9 . LYS . 16468 1 10 . GLY . 16468 1 11 . CYS . 16468 1 12 . VAL . 16468 1 13 . ASN . 16468 1 14 . ARG . 16468 1 15 . HIS . 16468 1 16 . GLY . 16468 1 17 . ASP . 16468 1 18 . CYS . 16468 1 19 . CYS . 16468 1 20 . GLU . 16468 1 21 . GLY . 16468 1 22 . LEU . 16468 1 23 . GLU . 16468 1 24 . CYS . 16468 1 25 . TRP . 16468 1 26 . LYS . 16468 1 27 . ARG . 16468 1 28 . ARG . 16468 1 29 . ARG . 16468 1 30 . SER . 16468 1 31 . PHE . 16468 1 32 . GLU . 16468 1 33 . VAL . 16468 1 34 . CYS . 16468 1 35 . VAL . 16468 1 36 . PRO . 16468 1 37 . LYS . 16468 1 38 . THR . 16468 1 39 . PRO . 16468 1 40 . LYS . 16468 1 41 . THR . 16468 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 . SER 1 1 16468 1 . GLU 2 2 16468 1 . ASP 3 3 16468 1 . CYS 4 4 16468 1 . ILE 5 5 16468 1 . PRO 6 6 16468 1 . LYS 7 7 16468 1 . TRP 8 8 16468 1 . LYS 9 9 16468 1 . GLY 10 10 16468 1 . CYS 11 11 16468 1 . VAL 12 12 16468 1 . ASN 13 13 16468 1 . ARG 14 14 16468 1 . HIS 15 15 16468 1 . GLY 16 16 16468 1 . ASP 17 17 16468 1 . CYS 18 18 16468 1 . CYS 19 19 16468 1 . GLU 20 20 16468 1 . GLY 21 21 16468 1 . LEU 22 22 16468 1 . GLU 23 23 16468 1 . CYS 24 24 16468 1 . TRP 25 25 16468 1 . LYS 26 26 16468 1 . ARG 27 27 16468 1 . ARG 28 28 16468 1 . ARG 29 29 16468 1 . SER 30 30 16468 1 . PHE 31 31 16468 1 . GLU 32 32 16468 1 . VAL 33 33 16468 1 . CYS 34 34 16468 1 . VAL 35 35 16468 1 . PRO 36 36 16468 1 . LYS 37 37 16468 1 . THR 38 38 16468 1 . PRO 39 39 16468 1 . LYS 40 40 16468 1 . THR 41 41 16468 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 16468 _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 $PcTx1 . 179874 organism . 'Psalmopoeus cambridgei' 'Trinidad chevron tarantula' . . Eukaryota Metazoa Psalmopoeus cambridgei . . . . . . . . . . . . . . . . . . 'Peptide toxin from the venom of the Trinidad chevron tarantula Psalmopoeus cambridgei' . . 16468 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 16468 _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 $PcTx1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pLICC . . . . . . 16468 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16468 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM protein sample dissolved in 10 mM sodium phosphate buffer, pH 6.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 PcTx1 '[U-99% 13C; U-99% 15N]' . . 1 $PcTx1 . . 0.3 . . mM . . . . 16468 1 2 'sodium phosphate buffer, pH 6.0' 'natural abundance' . . . . . . 10 . . mM . . . . 16468 1 3 D2O 'natural abundance' . . . . . . 7 . . % . . . . 16468 1 4 H2O 'natural abundance' . . . . . . 93 . . % . . . . 16468 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16468 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM protein sample dissolved in 10 mM sodium phosphate buffer, pH 6.0.' _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 PcTx1 '[U-99% 13C; U-99% 15N]' . . 1 $PcTx1 . . 0.3 . . mM . . . . 16468 2 2 'sodium phosphate buffer, pH 6.0' 'natural abundance' . . . . . . 10 . . mM . . . . 16468 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16468 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 16468 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 16468 1 pH 6.0 . pH 16468 1 pressure 1 . atm 16468 1 temperature 298 . K 16468 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16468 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'P.GUNTERT ET AL.' . . 16468 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16468 1 'structure solution' 16468 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 16468 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 16468 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16468 2 stop_ save_ save_Rowland_NMR_Toolkit _Software.Sf_category software _Software.Sf_framecode Rowland_NMR_Toolkit _Software.Entry_ID 16468 _Software.ID 3 _Software.Name 'Rowland NMR Toolkit' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Hoch, Stern et al.' . . 16468 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16468 3 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 16468 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 16468 _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 . 900 . . . 16468 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 16468 _Experiment_list.ID 1 _Experiment_list.Details ; This structure was determined using a combination of NOESY-derived distance restraints, TALOS-derived dihedral-angle restraints, and hydrogen-bond restraints derived from a long-range HNCO experiment. ; loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16468 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16468 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16468 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16468 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16468 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16468 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16468 1 8 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16468 1 9 '4D HC(CO)NH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16468 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16468 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 16468 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 16468 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16468 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16468 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 16468 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 1H-15N NOESY' . . . 16468 1 2 '3D HNCACB' . . . 16468 1 3 '3D CBCA(CO)NH' . . . 16468 1 4 '3D HNCO' . . . 16468 1 5 '3D C(CO)NH' . . . 16468 1 6 '3D H(CCO)NH' . . . 16468 1 9 '4D HC(CO)NH-TOCSY' . . . 16468 1 10 '3D 1H-13C NOESY' . . . 16468 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 SER HA H 1 4.136 0.030 . 1 . . . . 1 SER HA . 16468 1 2 . 1 1 1 1 SER HB2 H 1 3.950 0.030 . 1 . . . . 1 SER HB2 . 16468 1 3 . 1 1 1 1 SER HB3 H 1 3.950 0.030 . 1 . . . . 1 SER HB3 . 16468 1 4 . 1 1 1 1 SER C C 13 171.552 0.300 . 1 . . . . 1 SER C . 16468 1 5 . 1 1 1 1 SER CA C 13 57.064 0.300 . 1 . . . . 1 SER CA . 16468 1 6 . 1 1 1 1 SER CB C 13 62.503 0.300 . 1 . . . . 1 SER CB . 16468 1 7 . 1 1 2 2 GLU H H 1 8.796 0.030 . 1 . . . . 2 GLU H . 16468 1 8 . 1 1 2 2 GLU HA H 1 4.404 0.030 . 1 . . . . 2 GLU HA . 16468 1 9 . 1 1 2 2 GLU HB2 H 1 2.092 0.030 . 2 . . . . 2 GLU HB2 . 16468 1 10 . 1 1 2 2 GLU HB3 H 1 1.938 0.030 . 2 . . . . 2 GLU HB3 . 16468 1 11 . 1 1 2 2 GLU HG2 H 1 2.334 0.030 . 1 . . . . 2 GLU HG2 . 16468 1 12 . 1 1 2 2 GLU HG3 H 1 2.334 0.030 . 1 . . . . 2 GLU HG3 . 16468 1 13 . 1 1 2 2 GLU C C 13 176.616 0.300 . 1 . . . . 2 GLU C . 16468 1 14 . 1 1 2 2 GLU CA C 13 55.898 0.300 . 1 . . . . 2 GLU CA . 16468 1 15 . 1 1 2 2 GLU CB C 13 29.557 0.300 . 1 . . . . 2 GLU CB . 16468 1 16 . 1 1 2 2 GLU CG C 13 34.407 0.300 . 1 . . . . 2 GLU CG . 16468 1 17 . 1 1 2 2 GLU N N 15 120.844 0.300 . 1 . . . . 2 GLU N . 16468 1 18 . 1 1 3 3 ASP H H 1 8.536 0.030 . 1 . . . . 3 ASP H . 16468 1 19 . 1 1 3 3 ASP HA H 1 4.654 0.030 . 1 . . . . 3 ASP HA . 16468 1 20 . 1 1 3 3 ASP HB2 H 1 2.753 0.030 . 2 . . . . 3 ASP HB2 . 16468 1 21 . 1 1 3 3 ASP HB3 H 1 2.591 0.030 . 2 . . . . 3 ASP HB3 . 16468 1 22 . 1 1 3 3 ASP C C 13 176.244 0.300 . 1 . . . . 3 ASP C . 16468 1 23 . 1 1 3 3 ASP CA C 13 53.572 0.300 . 1 . . . . 3 ASP CA . 16468 1 24 . 1 1 3 3 ASP CB C 13 40.261 0.300 . 1 . . . . 3 ASP CB . 16468 1 25 . 1 1 3 3 ASP N N 15 122.193 0.300 . 1 . . . . 3 ASP N . 16468 1 26 . 1 1 4 4 CYS H H 1 8.069 0.030 . 1 . . . . 4 CYS H . 16468 1 27 . 1 1 4 4 CYS HA H 1 4.815 0.030 . 1 . . . . 4 CYS HA . 16468 1 28 . 1 1 4 4 CYS HB2 H 1 3.169 0.030 . 2 . . . . 4 CYS HB2 . 16468 1 29 . 1 1 4 4 CYS HB3 H 1 2.971 0.030 . 2 . . . . 4 CYS HB3 . 16468 1 30 . 1 1 4 4 CYS C C 13 173.994 0.300 . 1 . . . . 4 CYS C . 16468 1 31 . 1 1 4 4 CYS CA C 13 54.151 0.300 . 1 . . . . 4 CYS CA . 16468 1 32 . 1 1 4 4 CYS CB C 13 42.624 0.300 . 1 . . . . 4 CYS CB . 16468 1 33 . 1 1 4 4 CYS N N 15 117.059 0.300 . 1 . . . . 4 CYS N . 16468 1 34 . 1 1 5 5 ILE H H 1 8.975 0.030 . 1 . . . . 5 ILE H . 16468 1 35 . 1 1 5 5 ILE HA H 1 4.252 0.030 . 1 . . . . 5 ILE HA . 16468 1 36 . 1 1 5 5 ILE HB H 1 1.775 0.030 . 1 . . . . 5 ILE HB . 16468 1 37 . 1 1 5 5 ILE HD11 H 1 0.881 0.030 . 1 . . . . 5 ILE HD1 . 16468 1 38 . 1 1 5 5 ILE HD12 H 1 0.881 0.030 . 1 . . . . 5 ILE HD1 . 16468 1 39 . 1 1 5 5 ILE HD13 H 1 0.881 0.030 . 1 . . . . 5 ILE HD1 . 16468 1 40 . 1 1 5 5 ILE HG12 H 1 0.859 0.030 . 1 . . . . 5 ILE HG12 . 16468 1 41 . 1 1 5 5 ILE HG13 H 1 1.558 0.030 . 1 . . . . 5 ILE HG13 . 16468 1 42 . 1 1 5 5 ILE HG21 H 1 0.978 0.030 . 1 . . . . 5 ILE HG2 . 16468 1 43 . 1 1 5 5 ILE HG22 H 1 0.978 0.030 . 1 . . . . 5 ILE HG2 . 16468 1 44 . 1 1 5 5 ILE HG23 H 1 0.978 0.030 . 1 . . . . 5 ILE HG2 . 16468 1 45 . 1 1 5 5 ILE C C 13 173.380 0.300 . 1 . . . . 5 ILE C . 16468 1 46 . 1 1 5 5 ILE CA C 13 56.650 0.300 . 1 . . . . 5 ILE CA . 16468 1 47 . 1 1 5 5 ILE CB C 13 37.150 0.300 . 1 . . . . 5 ILE CB . 16468 1 48 . 1 1 5 5 ILE CD1 C 13 11.650 0.300 . 1 . . . . 5 ILE CD1 . 16468 1 49 . 1 1 5 5 ILE CG1 C 13 24.150 0.300 . 1 . . . . 5 ILE CG1 . 16468 1 50 . 1 1 5 5 ILE CG2 C 13 16.650 0.300 . 1 . . . . 5 ILE CG2 . 16468 1 51 . 1 1 5 5 ILE N N 15 124.218 0.300 . 1 . . . . 5 ILE N . 16468 1 52 . 1 1 6 6 PRO HA H 1 4.282 0.030 . 1 . . . . 6 PRO HA . 16468 1 53 . 1 1 6 6 PRO HB2 H 1 2.155 0.030 . 2 . . . . 6 PRO HB2 . 16468 1 54 . 1 1 6 6 PRO HB3 H 1 2.031 0.030 . 2 . . . . 6 PRO HB3 . 16468 1 55 . 1 1 6 6 PRO HD2 H 1 3.591 0.030 . 1 . . . . 6 PRO HD2 . 16468 1 56 . 1 1 6 6 PRO HD3 H 1 4.081 0.030 . 1 . . . . 6 PRO HD3 . 16468 1 57 . 1 1 6 6 PRO HG2 H 1 1.754 0.030 . 1 . . . . 6 PRO HG2 . 16468 1 58 . 1 1 6 6 PRO HG3 H 1 2.019 0.030 . 1 . . . . 6 PRO HG3 . 16468 1 59 . 1 1 6 6 PRO C C 13 175.395 0.300 . 1 . . . . 6 PRO C . 16468 1 60 . 1 1 6 6 PRO CA C 13 61.470 0.300 . 1 . . . . 6 PRO CA . 16468 1 61 . 1 1 6 6 PRO CB C 13 33.332 0.300 . 1 . . . . 6 PRO CB . 16468 1 62 . 1 1 6 6 PRO CD C 13 50.338 0.300 . 1 . . . . 6 PRO CD . 16468 1 63 . 1 1 6 6 PRO CG C 13 26.886 0.300 . 1 . . . . 6 PRO CG . 16468 1 64 . 1 1 7 7 LYS H H 1 7.659 0.030 . 1 . . . . 7 LYS H . 16468 1 65 . 1 1 7 7 LYS HA H 1 3.784 0.030 . 1 . . . . 7 LYS HA . 16468 1 66 . 1 1 7 7 LYS HB2 H 1 1.234 0.030 . 2 . . . . 7 LYS HB2 . 16468 1 67 . 1 1 7 7 LYS HB3 H 1 1.180 0.030 . 2 . . . . 7 LYS HB3 . 16468 1 68 . 1 1 7 7 LYS HD2 H 1 1.300 0.030 . 2 . . . . 7 LYS HD2 . 16468 1 69 . 1 1 7 7 LYS HD3 H 1 1.251 0.030 . 2 . . . . 7 LYS HD3 . 16468 1 70 . 1 1 7 7 LYS HE2 H 1 2.556 0.030 . 1 . . . . 7 LYS HE2 . 16468 1 71 . 1 1 7 7 LYS HE3 H 1 2.556 0.030 . 1 . . . . 7 LYS HE3 . 16468 1 72 . 1 1 7 7 LYS HG2 H 1 0.639 0.030 . 2 . . . . 7 LYS HG2 . 16468 1 73 . 1 1 7 7 LYS HG3 H 1 0.208 0.030 . 2 . . . . 7 LYS HG3 . 16468 1 74 . 1 1 7 7 LYS C C 13 176.778 0.300 . 1 . . . . 7 LYS C . 16468 1 75 . 1 1 7 7 LYS CA C 13 57.936 0.300 . 1 . . . . 7 LYS CA . 16468 1 76 . 1 1 7 7 LYS CB C 13 32.178 0.300 . 1 . . . . 7 LYS CB . 16468 1 77 . 1 1 7 7 LYS CD C 13 29.243 0.300 . 1 . . . . 7 LYS CD . 16468 1 78 . 1 1 7 7 LYS CE C 13 40.920 0.300 . 1 . . . . 7 LYS CE . 16468 1 79 . 1 1 7 7 LYS CG C 13 22.783 0.300 . 1 . . . . 7 LYS CG . 16468 1 80 . 1 1 7 7 LYS N N 15 115.782 0.300 . 1 . . . . 7 LYS N . 16468 1 81 . 1 1 8 8 TRP H H 1 9.359 0.030 . 1 . . . . 8 TRP H . 16468 1 82 . 1 1 8 8 TRP HA H 1 4.318 0.030 . 1 . . . . 8 TRP HA . 16468 1 83 . 1 1 8 8 TRP HB2 H 1 3.707 0.030 . 2 . . . . 8 TRP HB2 . 16468 1 84 . 1 1 8 8 TRP HB3 H 1 3.555 0.030 . 2 . . . . 8 TRP HB3 . 16468 1 85 . 1 1 8 8 TRP HD1 H 1 7.104 0.030 . 1 . . . . 8 TRP HD1 . 16468 1 86 . 1 1 8 8 TRP HE1 H 1 10.280 0.030 . 1 . . . . 8 TRP HE1 . 16468 1 87 . 1 1 8 8 TRP HZ2 H 1 7.486 0.030 . 1 . . . . 8 TRP HZ2 . 16468 1 88 . 1 1 8 8 TRP C C 13 176.245 0.300 . 1 . . . . 8 TRP C . 16468 1 89 . 1 1 8 8 TRP CA C 13 57.952 0.300 . 1 . . . . 8 TRP CA . 16468 1 90 . 1 1 8 8 TRP CB C 13 27.483 0.300 . 1 . . . . 8 TRP CB . 16468 1 91 . 1 1 8 8 TRP N N 15 115.220 0.300 . 1 . . . . 8 TRP N . 16468 1 92 . 1 1 8 8 TRP NE1 N 15 127.615 0.300 . 1 . . . . 8 TRP NE1 . 16468 1 93 . 1 1 9 9 LYS H H 1 7.817 0.030 . 1 . . . . 9 LYS H . 16468 1 94 . 1 1 9 9 LYS HA H 1 4.706 0.030 . 1 . . . . 9 LYS HA . 16468 1 95 . 1 1 9 9 LYS HB2 H 1 2.009 0.030 . 2 . . . . 9 LYS HB2 . 16468 1 96 . 1 1 9 9 LYS HB3 H 1 1.885 0.030 . 2 . . . . 9 LYS HB3 . 16468 1 97 . 1 1 9 9 LYS HD2 H 1 1.726 0.030 . 2 . . . . 9 LYS HD2 . 16468 1 98 . 1 1 9 9 LYS HD3 H 1 1.641 0.030 . 2 . . . . 9 LYS HD3 . 16468 1 99 . 1 1 9 9 LYS HE2 H 1 2.990 0.030 . 2 . . . . 9 LYS HE2 . 16468 1 100 . 1 1 9 9 LYS HE3 H 1 2.941 0.030 . 2 . . . . 9 LYS HE3 . 16468 1 101 . 1 1 9 9 LYS HG2 H 1 1.505 0.030 . 1 . . . . 9 LYS HG2 . 16468 1 102 . 1 1 9 9 LYS HG3 H 1 1.402 0.030 . 1 . . . . 9 LYS HG3 . 16468 1 103 . 1 1 9 9 LYS C C 13 177.275 0.300 . 1 . . . . 9 LYS C . 16468 1 104 . 1 1 9 9 LYS CA C 13 54.419 0.300 . 1 . . . . 9 LYS CA . 16468 1 105 . 1 1 9 9 LYS CB C 13 32.470 0.300 . 1 . . . . 9 LYS CB . 16468 1 106 . 1 1 9 9 LYS CD C 13 28.078 0.300 . 1 . . . . 9 LYS CD . 16468 1 107 . 1 1 9 9 LYS CE C 13 42.122 0.300 . 1 . . . . 9 LYS CE . 16468 1 108 . 1 1 9 9 LYS CG C 13 25.296 0.300 . 1 . . . . 9 LYS CG . 16468 1 109 . 1 1 9 9 LYS N N 15 119.157 0.300 . 1 . . . . 9 LYS N . 16468 1 110 . 1 1 10 10 GLY H H 1 8.551 0.030 . 1 . . . . 10 GLY H . 16468 1 111 . 1 1 10 10 GLY HA2 H 1 4.659 0.030 . 2 . . . . 10 GLY HA2 . 16468 1 112 . 1 1 10 10 GLY HA3 H 1 3.945 0.030 . 2 . . . . 10 GLY HA3 . 16468 1 113 . 1 1 10 10 GLY C C 13 174.556 0.300 . 1 . . . . 10 GLY C . 16468 1 114 . 1 1 10 10 GLY CA C 13 45.937 0.300 . 1 . . . . 10 GLY CA . 16468 1 115 . 1 1 10 10 GLY N N 15 105.096 0.300 . 1 . . . . 10 GLY N . 16468 1 116 . 1 1 11 11 CYS H H 1 8.304 0.030 . 1 . . . . 11 CYS H . 16468 1 117 . 1 1 11 11 CYS HA H 1 4.897 0.030 . 1 . . . . 11 CYS HA . 16468 1 118 . 1 1 11 11 CYS HB2 H 1 3.427 0.030 . 1 . . . . 11 CYS HB2 . 16468 1 119 . 1 1 11 11 CYS HB3 H 1 3.159 0.030 . 1 . . . . 11 CYS HB3 . 16468 1 120 . 1 1 11 11 CYS C C 13 175.490 0.300 . 1 . . . . 11 CYS C . 16468 1 121 . 1 1 11 11 CYS CA C 13 55.016 0.300 . 1 . . . . 11 CYS CA . 16468 1 122 . 1 1 11 11 CYS CB C 13 43.898 0.300 . 1 . . . . 11 CYS CB . 16468 1 123 . 1 1 11 11 CYS N N 15 115.782 0.300 . 1 . . . . 11 CYS N . 16468 1 124 . 1 1 12 12 VAL H H 1 7.921 0.030 . 1 . . . . 12 VAL H . 16468 1 125 . 1 1 12 12 VAL HA H 1 3.759 0.030 . 1 . . . . 12 VAL HA . 16468 1 126 . 1 1 12 12 VAL HB H 1 1.953 0.030 . 1 . . . . 12 VAL HB . 16468 1 127 . 1 1 12 12 VAL HG11 H 1 1.130 0.030 . 1 . . . . 12 VAL HG1 . 16468 1 128 . 1 1 12 12 VAL HG12 H 1 1.130 0.030 . 1 . . . . 12 VAL HG1 . 16468 1 129 . 1 1 12 12 VAL HG13 H 1 1.130 0.030 . 1 . . . . 12 VAL HG1 . 16468 1 130 . 1 1 12 12 VAL HG21 H 1 0.911 0.030 . 1 . . . . 12 VAL HG2 . 16468 1 131 . 1 1 12 12 VAL HG22 H 1 0.911 0.030 . 1 . . . . 12 VAL HG2 . 16468 1 132 . 1 1 12 12 VAL HG23 H 1 0.911 0.030 . 1 . . . . 12 VAL HG2 . 16468 1 133 . 1 1 12 12 VAL CA C 13 61.650 0.300 . 1 . . . . 12 VAL CA . 16468 1 134 . 1 1 12 12 VAL CB C 13 28.150 0.300 . 1 . . . . 12 VAL CB . 16468 1 135 . 1 1 12 12 VAL CG1 C 13 19.150 0.300 . 1 . . . . 12 VAL CG1 . 16468 1 136 . 1 1 12 12 VAL CG2 C 13 17.650 0.300 . 1 . . . . 12 VAL CG2 . 16468 1 137 . 1 1 12 12 VAL N N 15 124.781 0.300 . 1 . . . . 12 VAL N . 16468 1 138 . 1 1 13 13 ASN HA H 1 4.295 0.030 . 1 . . . . 13 ASN HA . 16468 1 139 . 1 1 13 13 ASN HB2 H 1 3.049 0.030 . 2 . . . . 13 ASN HB2 . 16468 1 140 . 1 1 13 13 ASN HB3 H 1 2.972 0.030 . 2 . . . . 13 ASN HB3 . 16468 1 141 . 1 1 13 13 ASN HD21 H 1 7.627 0.030 . 2 . . . . 13 ASN HD21 . 16468 1 142 . 1 1 13 13 ASN HD22 H 1 6.935 0.030 . 2 . . . . 13 ASN HD22 . 16468 1 143 . 1 1 13 13 ASN C C 13 175.216 0.300 . 1 . . . . 13 ASN C . 16468 1 144 . 1 1 13 13 ASN CA C 13 55.305 0.300 . 1 . . . . 13 ASN CA . 16468 1 145 . 1 1 13 13 ASN CB C 13 37.763 0.300 . 1 . . . . 13 ASN CB . 16468 1 146 . 1 1 13 13 ASN ND2 N 15 113.052 0.300 . 1 . . . . 13 ASN ND2 . 16468 1 147 . 1 1 14 14 ARG H H 1 7.965 0.030 . 1 . . . . 14 ARG H . 16468 1 148 . 1 1 14 14 ARG HA H 1 4.599 0.030 . 1 . . . . 14 ARG HA . 16468 1 149 . 1 1 14 14 ARG HB2 H 1 0.949 0.030 . 1 . . . . 14 ARG HB2 . 16468 1 150 . 1 1 14 14 ARG HB3 H 1 2.268 0.030 . 1 . . . . 14 ARG HB3 . 16468 1 151 . 1 1 14 14 ARG HD2 H 1 3.045 0.030 . 1 . . . . 14 ARG HD2 . 16468 1 152 . 1 1 14 14 ARG HD3 H 1 3.269 0.030 . 1 . . . . 14 ARG HD3 . 16468 1 153 . 1 1 14 14 ARG HG2 H 1 1.644 0.030 . 2 . . . . 14 ARG HG2 . 16468 1 154 . 1 1 14 14 ARG HG3 H 1 1.484 0.030 . 2 . . . . 14 ARG HG3 . 16468 1 155 . 1 1 14 14 ARG C C 13 177.651 0.300 . 1 . . . . 14 ARG C . 16468 1 156 . 1 1 14 14 ARG CA C 13 54.732 0.300 . 1 . . . . 14 ARG CA . 16468 1 157 . 1 1 14 14 ARG CB C 13 32.454 0.300 . 1 . . . . 14 ARG CB . 16468 1 158 . 1 1 14 14 ARG CD C 13 43.608 0.300 . 1 . . . . 14 ARG CD . 16468 1 159 . 1 1 14 14 ARG CG C 13 26.319 0.300 . 1 . . . . 14 ARG CG . 16468 1 160 . 1 1 14 14 ARG N N 15 121.406 0.300 . 1 . . . . 14 ARG N . 16468 1 161 . 1 1 15 15 HIS H H 1 8.728 0.030 . 1 . . . . 15 HIS H . 16468 1 162 . 1 1 15 15 HIS HA H 1 4.598 0.030 . 1 . . . . 15 HIS HA . 16468 1 163 . 1 1 15 15 HIS HB2 H 1 3.256 0.030 . 1 . . . . 15 HIS HB2 . 16468 1 164 . 1 1 15 15 HIS HB3 H 1 3.256 0.030 . 1 . . . . 15 HIS HB3 . 16468 1 165 . 1 1 15 15 HIS HD1 H 1 8.104 0.030 . 1 . . . . 15 HIS HD1 . 16468 1 166 . 1 1 15 15 HIS HD2 H 1 7.423 0.030 . 1 . . . . 15 HIS HD2 . 16468 1 167 . 1 1 15 15 HIS C C 13 176.902 0.300 . 1 . . . . 15 HIS C . 16468 1 168 . 1 1 15 15 HIS CA C 13 57.652 0.300 . 1 . . . . 15 HIS CA . 16468 1 169 . 1 1 15 15 HIS CB C 13 28.183 0.300 . 1 . . . . 15 HIS CB . 16468 1 170 . 1 1 15 15 HIS N N 15 115.864 0.300 . 1 . . . . 15 HIS N . 16468 1 171 . 1 1 15 15 HIS ND1 N 15 193.362 0.300 . 1 . . . . 15 HIS ND1 . 16468 1 172 . 1 1 16 16 GLY H H 1 8.851 0.030 . 1 . . . . 16 GLY H . 16468 1 173 . 1 1 16 16 GLY HA2 H 1 4.461 0.030 . 2 . . . . 16 GLY HA2 . 16468 1 174 . 1 1 16 16 GLY HA3 H 1 3.701 0.030 . 2 . . . . 16 GLY HA3 . 16468 1 175 . 1 1 16 16 GLY C C 13 176.801 0.300 . 1 . . . . 16 GLY C . 16468 1 176 . 1 1 16 16 GLY CA C 13 44.940 0.300 . 1 . . . . 16 GLY CA . 16468 1 177 . 1 1 16 16 GLY N N 15 106.221 0.300 . 1 . . . . 16 GLY N . 16468 1 178 . 1 1 17 17 ASP H H 1 7.426 0.030 . 1 . . . . 17 ASP H . 16468 1 179 . 1 1 17 17 ASP HA H 1 4.924 0.030 . 1 . . . . 17 ASP HA . 16468 1 180 . 1 1 17 17 ASP HB2 H 1 2.671 0.030 . 1 . . . . 17 ASP HB2 . 16468 1 181 . 1 1 17 17 ASP HB3 H 1 3.240 0.030 . 1 . . . . 17 ASP HB3 . 16468 1 182 . 1 1 17 17 ASP C C 13 177.371 0.300 . 1 . . . . 17 ASP C . 16468 1 183 . 1 1 17 17 ASP CA C 13 53.965 0.300 . 1 . . . . 17 ASP CA . 16468 1 184 . 1 1 17 17 ASP CB C 13 40.387 0.300 . 1 . . . . 17 ASP CB . 16468 1 185 . 1 1 17 17 ASP N N 15 117.469 0.300 . 1 . . . . 17 ASP N . 16468 1 186 . 1 1 18 18 CYS H H 1 8.673 0.030 . 1 . . . . 18 CYS H . 16468 1 187 . 1 1 18 18 CYS HA H 1 5.031 0.030 . 1 . . . . 18 CYS HA . 16468 1 188 . 1 1 18 18 CYS HB2 H 1 2.753 0.030 . 1 . . . . 18 CYS HB2 . 16468 1 189 . 1 1 18 18 CYS HB3 H 1 2.945 0.030 . 1 . . . . 18 CYS HB3 . 16468 1 190 . 1 1 18 18 CYS C C 13 176.995 0.300 . 1 . . . . 18 CYS C . 16468 1 191 . 1 1 18 18 CYS CA C 13 55.883 0.300 . 1 . . . . 18 CYS CA . 16468 1 192 . 1 1 18 18 CYS CB C 13 38.904 0.300 . 1 . . . . 18 CYS CB . 16468 1 193 . 1 1 18 18 CYS N N 15 119.157 0.300 . 1 . . . . 18 CYS N . 16468 1 194 . 1 1 19 19 CYS H H 1 9.112 0.030 . 1 . . . . 19 CYS H . 16468 1 195 . 1 1 19 19 CYS HA H 1 4.436 0.030 . 1 . . . . 19 CYS HA . 16468 1 196 . 1 1 19 19 CYS HB2 H 1 2.485 0.030 . 1 . . . . 19 CYS HB2 . 16468 1 197 . 1 1 19 19 CYS HB3 H 1 3.400 0.030 . 1 . . . . 19 CYS HB3 . 16468 1 198 . 1 1 19 19 CYS CA C 13 54.438 0.300 . 1 . . . . 19 CYS CA . 16468 1 199 . 1 1 19 19 CYS CB C 13 40.967 0.300 . 1 . . . . 19 CYS CB . 16468 1 200 . 1 1 19 19 CYS N N 15 120.281 0.300 . 1 . . . . 19 CYS N . 16468 1 201 . 1 1 20 20 GLU H H 1 8.239 0.030 . 1 . . . . 20 GLU H . 16468 1 202 . 1 1 20 20 GLU HA H 1 4.060 0.030 . 1 . . . . 20 GLU HA . 16468 1 203 . 1 1 20 20 GLU HB2 H 1 2.036 0.030 . 2 . . . . 20 GLU HB2 . 16468 1 204 . 1 1 20 20 GLU HB3 H 1 1.911 0.030 . 2 . . . . 20 GLU HB3 . 16468 1 205 . 1 1 20 20 GLU HG2 H 1 2.330 0.030 . 1 . . . . 20 GLU HG2 . 16468 1 206 . 1 1 20 20 GLU HG3 H 1 2.330 0.030 . 1 . . . . 20 GLU HG3 . 16468 1 207 . 1 1 20 20 GLU C C 13 177.651 0.300 . 1 . . . . 20 GLU C . 16468 1 208 . 1 1 20 20 GLU CA C 13 57.942 0.300 . 1 . . . . 20 GLU CA . 16468 1 209 . 1 1 20 20 GLU CB C 13 28.637 0.300 . 1 . . . . 20 GLU CB . 16468 1 210 . 1 1 20 20 GLU CG C 13 34.263 0.300 . 1 . . . . 20 GLU CG . 16468 1 211 . 1 1 20 20 GLU N N 15 118.114 0.300 . 1 . . . . 20 GLU N . 16468 1 212 . 1 1 21 21 GLY H H 1 8.906 0.030 . 1 . . . . 21 GLY H . 16468 1 213 . 1 1 21 21 GLY HA2 H 1 3.650 0.030 . 1 . . . . 21 GLY HA2 . 16468 1 214 . 1 1 21 21 GLY HA3 H 1 4.222 0.030 . 1 . . . . 21 GLY HA3 . 16468 1 215 . 1 1 21 21 GLY C C 13 174.371 0.300 . 1 . . . . 21 GLY C . 16468 1 216 . 1 1 21 21 GLY CA C 13 44.474 0.300 . 1 . . . . 21 GLY CA . 16468 1 217 . 1 1 21 21 GLY N N 15 111.845 0.300 . 1 . . . . 21 GLY N . 16468 1 218 . 1 1 22 22 LEU H H 1 7.803 0.030 . 1 . . . . 22 LEU H . 16468 1 219 . 1 1 22 22 LEU HA H 1 5.113 0.030 . 1 . . . . 22 LEU HA . 16468 1 220 . 1 1 22 22 LEU HB2 H 1 2.076 0.030 . 1 . . . . 22 LEU HB2 . 16468 1 221 . 1 1 22 22 LEU HB3 H 1 0.913 0.030 . 1 . . . . 22 LEU HB3 . 16468 1 222 . 1 1 22 22 LEU HD11 H 1 0.637 0.030 . 1 . . . . 22 LEU HD1 . 16468 1 223 . 1 1 22 22 LEU HD12 H 1 0.637 0.030 . 1 . . . . 22 LEU HD1 . 16468 1 224 . 1 1 22 22 LEU HD13 H 1 0.637 0.030 . 1 . . . . 22 LEU HD1 . 16468 1 225 . 1 1 22 22 LEU HD21 H 1 0.367 0.030 . 1 . . . . 22 LEU HD2 . 16468 1 226 . 1 1 22 22 LEU HD22 H 1 0.367 0.030 . 1 . . . . 22 LEU HD2 . 16468 1 227 . 1 1 22 22 LEU HD23 H 1 0.367 0.030 . 1 . . . . 22 LEU HD2 . 16468 1 228 . 1 1 22 22 LEU HG H 1 1.238 0.030 . 1 . . . . 22 LEU HG . 16468 1 229 . 1 1 22 22 LEU C C 13 176.425 0.300 . 1 . . . . 22 LEU C . 16468 1 230 . 1 1 22 22 LEU CA C 13 52.376 0.300 . 1 . . . . 22 LEU CA . 16468 1 231 . 1 1 22 22 LEU CB C 13 44.101 0.300 . 1 . . . . 22 LEU CB . 16468 1 232 . 1 1 22 22 LEU CD1 C 13 26.060 0.300 . 1 . . . . 22 LEU CD1 . 16468 1 233 . 1 1 22 22 LEU CD2 C 13 21.931 0.300 . 1 . . . . 22 LEU CD2 . 16468 1 234 . 1 1 22 22 LEU CG C 13 26.375 0.300 . 1 . . . . 22 LEU CG . 16468 1 235 . 1 1 22 22 LEU N N 15 119.719 0.300 . 1 . . . . 22 LEU N . 16468 1 236 . 1 1 23 23 GLU H H 1 9.371 0.030 . 1 . . . . 23 GLU H . 16468 1 237 . 1 1 23 23 GLU HA H 1 4.654 0.030 . 1 . . . . 23 GLU HA . 16468 1 238 . 1 1 23 23 GLU HB2 H 1 1.937 0.030 . 1 . . . . 23 GLU HB2 . 16468 1 239 . 1 1 23 23 GLU HB3 H 1 1.803 0.030 . 1 . . . . 23 GLU HB3 . 16468 1 240 . 1 1 23 23 GLU HG2 H 1 2.029 0.030 . 1 . . . . 23 GLU HG2 . 16468 1 241 . 1 1 23 23 GLU HG3 H 1 2.077 0.030 . 1 . . . . 23 GLU HG3 . 16468 1 242 . 1 1 23 23 GLU C C 13 174.365 0.300 . 1 . . . . 23 GLU C . 16468 1 243 . 1 1 23 23 GLU CA C 13 53.559 0.300 . 1 . . . . 23 GLU CA . 16468 1 244 . 1 1 23 23 GLU CB C 13 32.755 0.300 . 1 . . . . 23 GLU CB . 16468 1 245 . 1 1 23 23 GLU CG C 13 33.930 0.300 . 1 . . . . 23 GLU CG . 16468 1 246 . 1 1 23 23 GLU N N 15 117.469 0.300 . 1 . . . . 23 GLU N . 16468 1 247 . 1 1 24 24 CYS H H 1 8.946 0.030 . 1 . . . . 24 CYS H . 16468 1 248 . 1 1 24 24 CYS HA H 1 4.760 0.030 . 1 . . . . 24 CYS HA . 16468 1 249 . 1 1 24 24 CYS HB2 H 1 3.132 0.030 . 1 . . . . 24 CYS HB2 . 16468 1 250 . 1 1 24 24 CYS HB3 H 1 2.751 0.030 . 1 . . . . 24 CYS HB3 . 16468 1 251 . 1 1 24 24 CYS C C 13 174.552 0.300 . 1 . . . . 24 CYS C . 16468 1 252 . 1 1 24 24 CYS CA C 13 55.488 0.300 . 1 . . . . 24 CYS CA . 16468 1 253 . 1 1 24 24 CYS CB C 13 40.211 0.300 . 1 . . . . 24 CYS CB . 16468 1 254 . 1 1 24 24 CYS N N 15 122.613 0.300 . 1 . . . . 24 CYS N . 16468 1 255 . 1 1 25 25 TRP H H 1 9.412 0.030 . 1 . . . . 25 TRP H . 16468 1 256 . 1 1 25 25 TRP HA H 1 4.869 0.030 . 1 . . . . 25 TRP HA . 16468 1 257 . 1 1 25 25 TRP HB2 H 1 2.996 0.030 . 1 . . . . 25 TRP HB2 . 16468 1 258 . 1 1 25 25 TRP HB3 H 1 3.374 0.030 . 1 . . . . 25 TRP HB3 . 16468 1 259 . 1 1 25 25 TRP HD1 H 1 7.102 0.030 . 1 . . . . 25 TRP HD1 . 16468 1 260 . 1 1 25 25 TRP HE1 H 1 10.164 0.030 . 1 . . . . 25 TRP HE1 . 16468 1 261 . 1 1 25 25 TRP HE3 H 1 7.574 0.030 . 1 . . . . 25 TRP HE3 . 16468 1 262 . 1 1 25 25 TRP HZ2 H 1 7.486 0.030 . 1 . . . . 25 TRP HZ2 . 16468 1 263 . 1 1 25 25 TRP C C 13 175.397 0.300 . 1 . . . . 25 TRP C . 16468 1 264 . 1 1 25 25 TRP CA C 13 56.369 0.300 . 1 . . . . 25 TRP CA . 16468 1 265 . 1 1 25 25 TRP CB C 13 33.146 0.300 . 1 . . . . 25 TRP CB . 16468 1 266 . 1 1 25 25 TRP N N 15 133.780 0.300 . 1 . . . . 25 TRP N . 16468 1 267 . 1 1 25 25 TRP NE1 N 15 129.302 0.300 . 1 . . . . 25 TRP NE1 . 16468 1 268 . 1 1 26 26 LYS H H 1 8.111 0.030 . 1 . . . . 26 LYS H . 16468 1 269 . 1 1 26 26 LYS HA H 1 4.111 0.030 . 1 . . . . 26 LYS HA . 16468 1 270 . 1 1 26 26 LYS HB2 H 1 1.640 0.030 . 2 . . . . 26 LYS HB2 . 16468 1 271 . 1 1 26 26 LYS HB3 H 1 1.451 0.030 . 2 . . . . 26 LYS HB3 . 16468 1 272 . 1 1 26 26 LYS HD2 H 1 1.533 0.030 . 1 . . . . 26 LYS HD2 . 16468 1 273 . 1 1 26 26 LYS HD3 H 1 1.533 0.030 . 1 . . . . 26 LYS HD3 . 16468 1 274 . 1 1 26 26 LYS HE2 H 1 2.890 0.030 . 1 . . . . 26 LYS HE2 . 16468 1 275 . 1 1 26 26 LYS HE3 H 1 2.890 0.030 . 1 . . . . 26 LYS HE3 . 16468 1 276 . 1 1 26 26 LYS HG2 H 1 1.175 0.030 . 2 . . . . 26 LYS HG2 . 16468 1 277 . 1 1 26 26 LYS HG3 H 1 1.101 0.030 . 2 . . . . 26 LYS HG3 . 16468 1 278 . 1 1 26 26 LYS C C 13 175.588 0.300 . 1 . . . . 26 LYS C . 16468 1 279 . 1 1 26 26 LYS CA C 13 55.655 0.300 . 1 . . . . 26 LYS CA . 16468 1 280 . 1 1 26 26 LYS CB C 13 32.472 0.300 . 1 . . . . 26 LYS CB . 16468 1 281 . 1 1 26 26 LYS CD C 13 28.968 0.300 . 1 . . . . 26 LYS CD . 16468 1 282 . 1 1 26 26 LYS CE C 13 41.530 0.300 . 1 . . . . 26 LYS CE . 16468 1 283 . 1 1 26 26 LYS CG C 13 24.266 0.300 . 1 . . . . 26 LYS CG . 16468 1 284 . 1 1 26 26 LYS N N 15 126.468 0.300 . 1 . . . . 26 LYS N . 16468 1 285 . 1 1 27 27 ARG H H 1 7.536 0.030 . 1 . . . . 27 ARG H . 16468 1 286 . 1 1 27 27 ARG HA H 1 3.958 0.030 . 1 . . . . 27 ARG HA . 16468 1 287 . 1 1 27 27 ARG HB2 H 1 1.615 0.030 . 1 . . . . 27 ARG HB2 . 16468 1 288 . 1 1 27 27 ARG HB3 H 1 1.615 0.030 . 1 . . . . 27 ARG HB3 . 16468 1 289 . 1 1 27 27 ARG HD2 H 1 3.032 0.030 . 1 . . . . 27 ARG HD2 . 16468 1 290 . 1 1 27 27 ARG HD3 H 1 3.032 0.030 . 1 . . . . 27 ARG HD3 . 16468 1 291 . 1 1 27 27 ARG HE H 1 7.060 0.030 . 1 . . . . 27 ARG HE . 16468 1 292 . 1 1 27 27 ARG HG2 H 1 1.479 0.030 . 2 . . . . 27 ARG HG2 . 16468 1 293 . 1 1 27 27 ARG HG3 H 1 1.421 0.030 . 2 . . . . 27 ARG HG3 . 16468 1 294 . 1 1 27 27 ARG C C 13 176.618 0.300 . 1 . . . . 27 ARG C . 16468 1 295 . 1 1 27 27 ARG CA C 13 55.616 0.300 . 1 . . . . 27 ARG CA . 16468 1 296 . 1 1 27 27 ARG CB C 13 31.285 0.300 . 1 . . . . 27 ARG CB . 16468 1 297 . 1 1 27 27 ARG CD C 13 43.284 0.300 . 1 . . . . 27 ARG CD . 16468 1 298 . 1 1 27 27 ARG CG C 13 26.599 0.300 . 1 . . . . 27 ARG CG . 16468 1 299 . 1 1 27 27 ARG N N 15 124.301 0.300 . 1 . . . . 27 ARG N . 16468 1 300 . 1 1 27 27 ARG NE N 15 84.353 0.300 . 1 . . . . 27 ARG NE . 16468 1 301 . 1 1 28 28 ARG H H 1 8.372 0.030 . 1 . . . . 28 ARG H . 16468 1 302 . 1 1 28 28 ARG HA H 1 4.055 0.030 . 1 . . . . 28 ARG HA . 16468 1 303 . 1 1 28 28 ARG HB2 H 1 1.858 0.030 . 2 . . . . 28 ARG HB2 . 16468 1 304 . 1 1 28 28 ARG HB3 H 1 1.787 0.030 . 2 . . . . 28 ARG HB3 . 16468 1 305 . 1 1 28 28 ARG HD2 H 1 3.162 0.030 . 1 . . . . 28 ARG HD2 . 16468 1 306 . 1 1 28 28 ARG HD3 H 1 3.162 0.030 . 1 . . . . 28 ARG HD3 . 16468 1 307 . 1 1 28 28 ARG HG2 H 1 1.633 0.030 . 2 . . . . 28 ARG HG2 . 16468 1 308 . 1 1 28 28 ARG HG3 H 1 1.558 0.030 . 2 . . . . 28 ARG HG3 . 16468 1 309 . 1 1 28 28 ARG C C 13 177.182 0.300 . 1 . . . . 28 ARG C . 16468 1 310 . 1 1 28 28 ARG CA C 13 56.797 0.300 . 1 . . . . 28 ARG CA . 16468 1 311 . 1 1 28 28 ARG CB C 13 29.819 0.300 . 1 . . . . 28 ARG CB . 16468 1 312 . 1 1 28 28 ARG CD C 13 43.010 0.300 . 1 . . . . 28 ARG CD . 16468 1 313 . 1 1 28 28 ARG CG C 13 26.897 0.300 . 1 . . . . 28 ARG CG . 16468 1 314 . 1 1 28 28 ARG N N 15 119.719 0.300 . 1 . . . . 28 ARG N . 16468 1 315 . 1 1 29 29 ARG H H 1 8.536 0.030 . 1 . . . . 29 ARG H . 16468 1 316 . 1 1 29 29 ARG HA H 1 4.094 0.030 . 1 . . . . 29 ARG HA . 16468 1 317 . 1 1 29 29 ARG HB2 H 1 1.916 0.030 . 2 . . . . 29 ARG HB2 . 16468 1 318 . 1 1 29 29 ARG HB3 H 1 1.805 0.030 . 2 . . . . 29 ARG HB3 . 16468 1 319 . 1 1 29 29 ARG HD2 H 1 3.157 0.030 . 1 . . . . 29 ARG HD2 . 16468 1 320 . 1 1 29 29 ARG HD3 H 1 3.157 0.030 . 1 . . . . 29 ARG HD3 . 16468 1 321 . 1 1 29 29 ARG HE H 1 7.196 0.030 . 1 . . . . 29 ARG HE . 16468 1 322 . 1 1 29 29 ARG HG2 H 1 1.567 0.030 . 1 . . . . 29 ARG HG2 . 16468 1 323 . 1 1 29 29 ARG HG3 H 1 1.567 0.030 . 1 . . . . 29 ARG HG3 . 16468 1 324 . 1 1 29 29 ARG C C 13 176.808 0.300 . 1 . . . . 29 ARG C . 16468 1 325 . 1 1 29 29 ARG CA C 13 56.781 0.300 . 1 . . . . 29 ARG CA . 16468 1 326 . 1 1 29 29 ARG CB C 13 29.243 0.300 . 1 . . . . 29 ARG CB . 16468 1 327 . 1 1 29 29 ARG CD C 13 42.989 0.300 . 1 . . . . 29 ARG CD . 16468 1 328 . 1 1 29 29 ARG CG C 13 27.186 0.300 . 1 . . . . 29 ARG CG . 16468 1 329 . 1 1 29 29 ARG N N 15 118.032 0.300 . 1 . . . . 29 ARG N . 16468 1 330 . 1 1 29 29 ARG NE N 15 83.792 0.300 . 1 . . . . 29 ARG NE . 16468 1 331 . 1 1 30 30 SER H H 1 7.988 0.030 . 1 . . . . 30 SER H . 16468 1 332 . 1 1 30 30 SER HA H 1 4.354 0.030 . 1 . . . . 30 SER HA . 16468 1 333 . 1 1 30 30 SER HB2 H 1 3.765 0.030 . 2 . . . . 30 SER HB2 . 16468 1 334 . 1 1 30 30 SER HB3 H 1 3.623 0.030 . 2 . . . . 30 SER HB3 . 16468 1 335 . 1 1 30 30 SER C C 13 174.370 0.300 . 1 . . . . 30 SER C . 16468 1 336 . 1 1 30 30 SER CA C 13 57.666 0.300 . 1 . . . . 30 SER CA . 16468 1 337 . 1 1 30 30 SER CB C 13 63.221 0.300 . 1 . . . . 30 SER CB . 16468 1 338 . 1 1 30 30 SER N N 15 112.970 0.300 . 1 . . . . 30 SER N . 16468 1 339 . 1 1 31 31 PHE H H 1 7.866 0.030 . 1 . . . . 31 PHE H . 16468 1 340 . 1 1 31 31 PHE HA H 1 4.755 0.030 . 1 . . . . 31 PHE HA . 16468 1 341 . 1 1 31 31 PHE HB2 H 1 3.143 0.030 . 2 . . . . 31 PHE HB2 . 16468 1 342 . 1 1 31 31 PHE HB3 H 1 3.028 0.030 . 2 . . . . 31 PHE HB3 . 16468 1 343 . 1 1 31 31 PHE HD1 H 1 7.269 0.030 . 1 . . . . 31 PHE HD1 . 16468 1 344 . 1 1 31 31 PHE HD2 H 1 7.269 0.030 . 1 . . . . 31 PHE HD2 . 16468 1 345 . 1 1 31 31 PHE HE1 H 1 7.483 0.030 . 1 . . . . 31 PHE HE1 . 16468 1 346 . 1 1 31 31 PHE HE2 H 1 7.483 0.030 . 1 . . . . 31 PHE HE2 . 16468 1 347 . 1 1 31 31 PHE HZ H 1 7.582 0.030 . 1 . . . . 31 PHE HZ . 16468 1 348 . 1 1 31 31 PHE CA C 13 56.511 0.300 . 1 . . . . 31 PHE CA . 16468 1 349 . 1 1 31 31 PHE CB C 13 40.107 0.300 . 1 . . . . 31 PHE CB . 16468 1 350 . 1 1 31 31 PHE N N 15 118.594 0.300 . 1 . . . . 31 PHE N . 16468 1 351 . 1 1 32 32 GLU H H 1 9.473 0.030 . 1 . . . . 32 GLU H . 16468 1 352 . 1 1 32 32 GLU HA H 1 4.702 0.030 . 1 . . . . 32 GLU HA . 16468 1 353 . 1 1 32 32 GLU HB2 H 1 1.886 0.030 . 2 . . . . 32 GLU HB2 . 16468 1 354 . 1 1 32 32 GLU HB3 H 1 1.778 0.030 . 2 . . . . 32 GLU HB3 . 16468 1 355 . 1 1 32 32 GLU HG2 H 1 2.348 0.030 . 2 . . . . 32 GLU HG2 . 16468 1 356 . 1 1 32 32 GLU HG3 H 1 2.117 0.030 . 2 . . . . 32 GLU HG3 . 16468 1 357 . 1 1 32 32 GLU C C 13 177.464 0.300 . 1 . . . . 32 GLU C . 16468 1 358 . 1 1 32 32 GLU CA C 13 55.782 0.300 . 1 . . . . 32 GLU CA . 16468 1 359 . 1 1 32 32 GLU CB C 13 29.677 0.300 . 1 . . . . 32 GLU CB . 16468 1 360 . 1 1 32 32 GLU CG C 13 35.675 0.300 . 1 . . . . 32 GLU CG . 16468 1 361 . 1 1 32 32 GLU N N 15 123.176 0.300 . 1 . . . . 32 GLU N . 16468 1 362 . 1 1 33 33 VAL H H 1 8.345 0.030 . 1 . . . . 33 VAL H . 16468 1 363 . 1 1 33 33 VAL HA H 1 5.033 0.030 . 1 . . . . 33 VAL HA . 16468 1 364 . 1 1 33 33 VAL HB H 1 1.778 0.030 . 1 . . . . 33 VAL HB . 16468 1 365 . 1 1 33 33 VAL HG11 H 1 0.824 0.030 . 1 . . . . 33 VAL HG1 . 16468 1 366 . 1 1 33 33 VAL HG12 H 1 0.824 0.030 . 1 . . . . 33 VAL HG1 . 16468 1 367 . 1 1 33 33 VAL HG13 H 1 0.824 0.030 . 1 . . . . 33 VAL HG1 . 16468 1 368 . 1 1 33 33 VAL HG21 H 1 0.913 0.030 . 1 . . . . 33 VAL HG2 . 16468 1 369 . 1 1 33 33 VAL HG22 H 1 0.913 0.030 . 1 . . . . 33 VAL HG2 . 16468 1 370 . 1 1 33 33 VAL HG23 H 1 0.913 0.030 . 1 . . . . 33 VAL HG2 . 16468 1 371 . 1 1 33 33 VAL C C 13 176.247 0.300 . 1 . . . . 33 VAL C . 16468 1 372 . 1 1 33 33 VAL CA C 13 59.121 0.300 . 1 . . . . 33 VAL CA . 16468 1 373 . 1 1 33 33 VAL CB C 13 37.147 0.300 . 1 . . . . 33 VAL CB . 16468 1 374 . 1 1 33 33 VAL CG1 C 13 18.681 0.300 . 1 . . . . 33 VAL CG1 . 16468 1 375 . 1 1 33 33 VAL CG2 C 13 21.919 0.300 . 1 . . . . 33 VAL CG2 . 16468 1 376 . 1 1 33 33 VAL N N 15 116.345 0.300 . 1 . . . . 33 VAL N . 16468 1 377 . 1 1 34 34 CYS H H 1 8.236 0.030 . 1 . . . . 34 CYS H . 16468 1 378 . 1 1 34 34 CYS HA H 1 5.133 0.030 . 1 . . . . 34 CYS HA . 16468 1 379 . 1 1 34 34 CYS HB2 H 1 2.954 0.030 . 1 . . . . 34 CYS HB2 . 16468 1 380 . 1 1 34 34 CYS HB3 H 1 2.535 0.030 . 1 . . . . 34 CYS HB3 . 16468 1 381 . 1 1 34 34 CYS C C 13 175.771 0.300 . 1 . . . . 34 CYS C . 16468 1 382 . 1 1 34 34 CYS CA C 13 54.578 0.300 . 1 . . . . 34 CYS CA . 16468 1 383 . 1 1 34 34 CYS CB C 13 39.496 0.300 . 1 . . . . 34 CYS CB . 16468 1 384 . 1 1 34 34 CYS N N 15 120.281 0.300 . 1 . . . . 34 CYS N . 16468 1 385 . 1 1 35 35 VAL H H 1 9.563 0.030 . 1 . . . . 35 VAL H . 16468 1 386 . 1 1 35 35 VAL HA H 1 4.512 0.030 . 1 . . . . 35 VAL HA . 16468 1 387 . 1 1 35 35 VAL HB H 1 2.116 0.030 . 1 . . . . 35 VAL HB . 16468 1 388 . 1 1 35 35 VAL HG11 H 1 0.966 0.030 . 1 . . . . 35 VAL HG1 . 16468 1 389 . 1 1 35 35 VAL HG12 H 1 0.966 0.030 . 1 . . . . 35 VAL HG1 . 16468 1 390 . 1 1 35 35 VAL HG13 H 1 0.966 0.030 . 1 . . . . 35 VAL HG1 . 16468 1 391 . 1 1 35 35 VAL HG21 H 1 0.748 0.030 . 1 . . . . 35 VAL HG2 . 16468 1 392 . 1 1 35 35 VAL HG22 H 1 0.748 0.030 . 1 . . . . 35 VAL HG2 . 16468 1 393 . 1 1 35 35 VAL HG23 H 1 0.748 0.030 . 1 . . . . 35 VAL HG2 . 16468 1 394 . 1 1 35 35 VAL C C 13 174.004 0.300 . 1 . . . . 35 VAL C . 16468 1 395 . 1 1 35 35 VAL CA C 13 54.650 0.300 . 1 . . . . 35 VAL CA . 16468 1 396 . 1 1 35 35 VAL CG1 C 13 19.650 0.300 . 1 . . . . 35 VAL CG1 . 16468 1 397 . 1 1 35 35 VAL CG2 C 13 16.650 0.300 . 1 . . . . 35 VAL CG2 . 16468 1 398 . 1 1 35 35 VAL N N 15 119.719 0.300 . 1 . . . . 35 VAL N . 16468 1 399 . 1 1 36 36 PRO HA H 1 4.354 0.030 . 1 . . . . 36 PRO HA . 16468 1 400 . 1 1 36 36 PRO HB2 H 1 2.211 0.030 . 2 . . . . 36 PRO HB2 . 16468 1 401 . 1 1 36 36 PRO HB3 H 1 1.769 0.030 . 2 . . . . 36 PRO HB3 . 16468 1 402 . 1 1 36 36 PRO HD2 H 1 3.462 0.030 . 2 . . . . 36 PRO HD2 . 16468 1 403 . 1 1 36 36 PRO HD3 H 1 2.785 0.030 . 2 . . . . 36 PRO HD3 . 16468 1 404 . 1 1 36 36 PRO HG2 H 1 2.088 0.030 . 2 . . . . 36 PRO HG2 . 16468 1 405 . 1 1 36 36 PRO HG3 H 1 1.558 0.030 . 2 . . . . 36 PRO HG3 . 16468 1 406 . 1 1 36 36 PRO C C 13 177.509 0.300 . 1 . . . . 36 PRO C . 16468 1 407 . 1 1 36 36 PRO CA C 13 63.615 0.300 . 1 . . . . 36 PRO CA . 16468 1 408 . 1 1 36 36 PRO CB C 13 31.821 0.300 . 1 . . . . 36 PRO CB . 16468 1 409 . 1 1 36 36 PRO CD C 13 50.216 0.300 . 1 . . . . 36 PRO CD . 16468 1 410 . 1 1 36 36 PRO CG C 13 27.647 0.300 . 1 . . . . 36 PRO CG . 16468 1 411 . 1 1 37 37 LYS H H 1 8.015 0.030 . 1 . . . . 37 LYS H . 16468 1 412 . 1 1 37 37 LYS HA H 1 4.100 0.030 . 1 . . . . 37 LYS HA . 16468 1 413 . 1 1 37 37 LYS HB2 H 1 1.421 0.030 . 1 . . . . 37 LYS HB2 . 16468 1 414 . 1 1 37 37 LYS HB3 H 1 1.644 0.030 . 1 . . . . 37 LYS HB3 . 16468 1 415 . 1 1 37 37 LYS HD2 H 1 1.518 0.030 . 1 . . . . 37 LYS HD2 . 16468 1 416 . 1 1 37 37 LYS HD3 H 1 1.518 0.030 . 1 . . . . 37 LYS HD3 . 16468 1 417 . 1 1 37 37 LYS HE2 H 1 2.862 0.030 . 1 . . . . 37 LYS HE2 . 16468 1 418 . 1 1 37 37 LYS HE3 H 1 2.862 0.030 . 1 . . . . 37 LYS HE3 . 16468 1 419 . 1 1 37 37 LYS HG2 H 1 1.151 0.030 . 1 . . . . 37 LYS HG2 . 16468 1 420 . 1 1 37 37 LYS HG3 H 1 1.243 0.030 . 1 . . . . 37 LYS HG3 . 16468 1 421 . 1 1 37 37 LYS C C 13 177.184 0.300 . 1 . . . . 37 LYS C . 16468 1 422 . 1 1 37 37 LYS CA C 13 56.765 0.300 . 1 . . . . 37 LYS CA . 16468 1 423 . 1 1 37 37 LYS CB C 13 33.043 0.300 . 1 . . . . 37 LYS CB . 16468 1 424 . 1 1 37 37 LYS CD C 13 29.224 0.300 . 1 . . . . 37 LYS CD . 16468 1 425 . 1 1 37 37 LYS CE C 13 41.106 0.300 . 1 . . . . 37 LYS CE . 16468 1 426 . 1 1 37 37 LYS CG C 13 25.133 0.300 . 1 . . . . 37 LYS CG . 16468 1 427 . 1 1 37 37 LYS N N 15 123.094 0.300 . 1 . . . . 37 LYS N . 16468 1 428 . 1 1 38 38 THR H H 1 8.249 0.030 . 1 . . . . 38 THR H . 16468 1 429 . 1 1 38 38 THR HA H 1 4.472 0.030 . 1 . . . . 38 THR HA . 16468 1 430 . 1 1 38 38 THR HB H 1 4.144 0.030 . 1 . . . . 38 THR HB . 16468 1 431 . 1 1 38 38 THR HG21 H 1 1.182 0.030 . 1 . . . . 38 THR HG2 . 16468 1 432 . 1 1 38 38 THR HG22 H 1 1.182 0.030 . 1 . . . . 38 THR HG2 . 16468 1 433 . 1 1 38 38 THR HG23 H 1 1.182 0.030 . 1 . . . . 38 THR HG2 . 16468 1 434 . 1 1 38 38 THR CA C 13 56.650 0.300 . 1 . . . . 38 THR CA . 16468 1 435 . 1 1 38 38 THR CB C 13 66.649 0.300 . 1 . . . . 38 THR CB . 16468 1 436 . 1 1 38 38 THR CG2 C 13 18.150 0.300 . 1 . . . . 38 THR CG2 . 16468 1 437 . 1 1 38 38 THR N N 15 118.114 0.300 . 1 . . . . 38 THR N . 16468 1 438 . 1 1 39 39 PRO HA H 1 4.380 0.030 . 1 . . . . 39 PRO HA . 16468 1 439 . 1 1 39 39 PRO HB2 H 1 2.266 0.030 . 2 . . . . 39 PRO HB2 . 16468 1 440 . 1 1 39 39 PRO HB3 H 1 1.889 0.030 . 2 . . . . 39 PRO HB3 . 16468 1 441 . 1 1 39 39 PRO HD2 H 1 3.784 0.030 . 2 . . . . 39 PRO HD2 . 16468 1 442 . 1 1 39 39 PRO HD3 H 1 3.648 0.030 . 2 . . . . 39 PRO HD3 . 16468 1 443 . 1 1 39 39 PRO HG2 H 1 1.994 0.030 . 2 . . . . 39 PRO HG2 . 16468 1 444 . 1 1 39 39 PRO HG3 H 1 1.902 0.030 . 2 . . . . 39 PRO HG3 . 16468 1 445 . 1 1 39 39 PRO C C 13 177.420 0.300 . 1 . . . . 39 PRO C . 16468 1 446 . 1 1 39 39 PRO CA C 13 63.237 0.300 . 1 . . . . 39 PRO CA . 16468 1 447 . 1 1 39 39 PRO CB C 13 32.168 0.300 . 1 . . . . 39 PRO CB . 16468 1 448 . 1 1 39 39 PRO CD C 13 51.378 0.300 . 1 . . . . 39 PRO CD . 16468 1 449 . 1 1 39 39 PRO CG C 13 26.889 0.300 . 1 . . . . 39 PRO CG . 16468 1 450 . 1 1 40 40 LYS H H 1 8.384 0.030 . 1 . . . . 40 LYS H . 16468 1 451 . 1 1 40 40 LYS HA H 1 4.326 0.030 . 1 . . . . 40 LYS HA . 16468 1 452 . 1 1 40 40 LYS HB2 H 1 1.860 0.030 . 2 . . . . 40 LYS HB2 . 16468 1 453 . 1 1 40 40 LYS HB3 H 1 1.750 0.030 . 2 . . . . 40 LYS HB3 . 16468 1 454 . 1 1 40 40 LYS HD2 H 1 1.642 0.030 . 1 . . . . 40 LYS HD2 . 16468 1 455 . 1 1 40 40 LYS HD3 H 1 1.642 0.030 . 1 . . . . 40 LYS HD3 . 16468 1 456 . 1 1 40 40 LYS HE2 H 1 2.944 0.030 . 1 . . . . 40 LYS HE2 . 16468 1 457 . 1 1 40 40 LYS HE3 H 1 2.944 0.030 . 1 . . . . 40 LYS HE3 . 16468 1 458 . 1 1 40 40 LYS HG2 H 1 1.440 0.030 . 2 . . . . 40 LYS HG2 . 16468 1 459 . 1 1 40 40 LYS HG3 H 1 1.405 0.030 . 2 . . . . 40 LYS HG3 . 16468 1 460 . 1 1 40 40 LYS C C 13 176.904 0.300 . 1 . . . . 40 LYS C . 16468 1 461 . 1 1 40 40 LYS CA C 13 56.161 0.300 . 1 . . . . 40 LYS CA . 16468 1 462 . 1 1 40 40 LYS CB C 13 32.688 0.300 . 1 . . . . 40 LYS CB . 16468 1 463 . 1 1 40 40 LYS CD C 13 28.651 0.300 . 1 . . . . 40 LYS CD . 16468 1 464 . 1 1 40 40 LYS CE C 13 41.798 0.300 . 1 . . . . 40 LYS CE . 16468 1 465 . 1 1 40 40 LYS CG C 13 24.249 0.300 . 1 . . . . 40 LYS CG . 16468 1 466 . 1 1 40 40 LYS N N 15 121.406 0.300 . 1 . . . . 40 LYS N . 16468 1 467 . 1 1 41 41 THR H H 1 7.798 0.030 . 1 . . . . 41 THR H . 16468 1 468 . 1 1 41 41 THR HA H 1 4.143 0.030 . 1 . . . . 41 THR HA . 16468 1 469 . 1 1 41 41 THR HB H 1 4.202 0.030 . 1 . . . . 41 THR HB . 16468 1 470 . 1 1 41 41 THR HG21 H 1 1.150 0.030 . 1 . . . . 41 THR HG2 . 16468 1 471 . 1 1 41 41 THR HG22 H 1 1.150 0.030 . 1 . . . . 41 THR HG2 . 16468 1 472 . 1 1 41 41 THR HG23 H 1 1.150 0.030 . 1 . . . . 41 THR HG2 . 16468 1 473 . 1 1 41 41 THR CA C 13 60.150 0.300 . 1 . . . . 41 THR CA . 16468 1 474 . 1 1 41 41 THR CB C 13 67.649 0.300 . 1 . . . . 41 THR CB . 16468 1 475 . 1 1 41 41 THR CG2 C 13 19.150 0.300 . 1 . . . . 41 THR CG2 . 16468 1 476 . 1 1 41 41 THR N N 15 120.281 0.300 . 1 . . . . 41 THR N . 16468 1 stop_ save_