data_16087 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16087 _Entry.Title ; Solution structure of the antifungal protein PAF from Penicillium chrysogenum ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-12-23 _Entry.Accession_date 2008-12-23 _Entry.Last_release_date 2009-05-29 _Entry.Original_release_date 2009-05-29 _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 SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Gyula Batta . . . 16087 2 Terez Barna . . . 16087 3 Zoltan Gaspari . . . 16087 4 Szabolcs Sandor . . . 16087 5 Katalin Kover . E. . 16087 6 Ulrike Binder . . . 16087 7 Bettina Sarg . . . 16087 8 Lydia Kaiserer . . . 16087 9 Anil Chhillar . K. . 16087 10 Andrea Eigentler . . . 16087 11 Eva Leiter . . . 16087 12 Nikoletta Hegedus . . . 16087 13 Istvan Pocsi . . . 16087 14 Herbert Lindner . . . 16087 15 Florentine Marx . . . 16087 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' . 16087 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'Biocenter, Innsbruck Medical University, Austria' . 16087 . . 'Eotvos Lorand University, Budapest, Hungary' . 16087 1 . 'University of Debrecen, Hungary' . 16087 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antifungal protein PAF' . 16087 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16087 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 64 16087 '15N chemical shifts' 53 16087 '1H chemical shifts' 110 16087 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 . . 2009-05-29 2008-12-23 original author . 16087 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KCN 'BMRB Entry Tracking System' 16087 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16087 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19459942 _Citation.Full_citation . _Citation.Title 'Functional aspects of the solution structure and dynamics of PAF--a highly-stable antifungal protein from Penicillium chrysogenum' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 276 _Citation.Journal_issue 10 _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 2875 _Citation.Page_last 2890 _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 Gyula Batta . . . 16087 1 2 Terez Barna . . . 16087 1 3 Zoltan Gaspari . . . 16087 1 4 Szabolcs Sandor . . . 16087 1 5 Katalin Kover . E. . 16087 1 6 Ulrike Binder . . . 16087 1 7 Bettina Sarg . . . 16087 1 8 Lydia Kaiserer . . . 16087 1 9 Anil Chhillar . K. . 16087 1 10 Andrea Eigentler . . . 16087 1 11 Eva Leiter . . . 16087 1 12 Nikoletta Hegedus . . . 16087 1 13 Istvan Pocsi . . . 16087 1 14 Herbert Lindner . . . 16087 1 15 Florentine Marx . . . 16087 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Antifungal protein' 16087 1 PAF 16087 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16087 _Assembly.ID 1 _Assembly.Name PAF _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; All CYS residues form disulfide bonds (NMR independent result). Two alternative patterns are suggested: abcabc(7-36, 14-43, 28-54) abbacc(7-36, 14-28, 43-54) Putative S-S bond rearrangement has not been observed by NMR yet. ; _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 PAF 1 $PAF A . yes native no no . . . 16087 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PAF _Entity.Sf_category entity _Entity.Sf_framecode PAF _Entity.Entry_ID 16087 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PAF _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 ; AKYTGKCTKSKNECKYKNDA GKDTFIKCPKFDNKKCTKDN NKCTVDTYNNAVDCD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 55 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 BMRB 19657 . entity . . . . . 100.00 55 100.00 100.00 2.56e-27 . . . . 16087 1 2 no PDB 2KCN . "Solution Structure Of The Antifungal Protein Paf From Penicillium Chrysogenum" . . . . . 100.00 55 100.00 100.00 2.56e-27 . . . . 16087 1 3 no PDB 2MHV . "Solution Structure Of Penicillium Antifungal Protein Paf" . . . . . 100.00 55 100.00 100.00 2.56e-27 . . . . 16087 1 4 no EMBL CAP86946 . "Pc24g00380 [Penicillium rubens Wisconsin 54-1255]" . . . . . 100.00 92 100.00 100.00 1.29e-28 . . . . 16087 1 5 no EMBL CDM32600 . "Antifungal protein [Penicillium roqueforti FM164]" . . . . . 100.00 92 100.00 100.00 1.29e-28 . . . . 16087 1 6 no GB AAA92718 . "antifungal protein [Penicillium chrysogenum]" . . . . . 100.00 92 100.00 100.00 1.29e-28 . . . . 16087 1 7 no GB ABE96639 . "antifungal protein [Penicillium chrysogenum]" . . . . . 100.00 92 100.00 100.00 1.29e-28 . . . . 16087 1 8 no GB ABE96640 . "antifungal protein [Penicillium chrysogenum]" . . . . . 100.00 92 100.00 100.00 1.29e-28 . . . . 16087 1 9 no PRF 2204241A . "paf gene" . . . . . 100.00 92 100.00 100.00 1.29e-28 . . . . 16087 1 10 no REF XP_002566698 . "Pc24g00380 [Penicillium rubens Wisconsin 54-1255]" . . . . . 100.00 92 100.00 100.00 1.29e-28 . . . . 16087 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID antifungal 16087 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 . ALA . 16087 1 2 . LYS . 16087 1 3 . TYR . 16087 1 4 . THR . 16087 1 5 . GLY . 16087 1 6 . LYS . 16087 1 7 . CYS . 16087 1 8 . THR . 16087 1 9 . LYS . 16087 1 10 . SER . 16087 1 11 . LYS . 16087 1 12 . ASN . 16087 1 13 . GLU . 16087 1 14 . CYS . 16087 1 15 . LYS . 16087 1 16 . TYR . 16087 1 17 . LYS . 16087 1 18 . ASN . 16087 1 19 . ASP . 16087 1 20 . ALA . 16087 1 21 . GLY . 16087 1 22 . LYS . 16087 1 23 . ASP . 16087 1 24 . THR . 16087 1 25 . PHE . 16087 1 26 . ILE . 16087 1 27 . LYS . 16087 1 28 . CYS . 16087 1 29 . PRO . 16087 1 30 . LYS . 16087 1 31 . PHE . 16087 1 32 . ASP . 16087 1 33 . ASN . 16087 1 34 . LYS . 16087 1 35 . LYS . 16087 1 36 . CYS . 16087 1 37 . THR . 16087 1 38 . LYS . 16087 1 39 . ASP . 16087 1 40 . ASN . 16087 1 41 . ASN . 16087 1 42 . LYS . 16087 1 43 . CYS . 16087 1 44 . THR . 16087 1 45 . VAL . 16087 1 46 . ASP . 16087 1 47 . THR . 16087 1 48 . TYR . 16087 1 49 . ASN . 16087 1 50 . ASN . 16087 1 51 . ALA . 16087 1 52 . VAL . 16087 1 53 . ASP . 16087 1 54 . CYS . 16087 1 55 . ASP . 16087 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 16087 1 . LYS 2 2 16087 1 . TYR 3 3 16087 1 . THR 4 4 16087 1 . GLY 5 5 16087 1 . LYS 6 6 16087 1 . CYS 7 7 16087 1 . THR 8 8 16087 1 . LYS 9 9 16087 1 . SER 10 10 16087 1 . LYS 11 11 16087 1 . ASN 12 12 16087 1 . GLU 13 13 16087 1 . CYS 14 14 16087 1 . LYS 15 15 16087 1 . TYR 16 16 16087 1 . LYS 17 17 16087 1 . ASN 18 18 16087 1 . ASP 19 19 16087 1 . ALA 20 20 16087 1 . GLY 21 21 16087 1 . LYS 22 22 16087 1 . ASP 23 23 16087 1 . THR 24 24 16087 1 . PHE 25 25 16087 1 . ILE 26 26 16087 1 . LYS 27 27 16087 1 . CYS 28 28 16087 1 . PRO 29 29 16087 1 . LYS 30 30 16087 1 . PHE 31 31 16087 1 . ASP 32 32 16087 1 . ASN 33 33 16087 1 . LYS 34 34 16087 1 . LYS 35 35 16087 1 . CYS 36 36 16087 1 . THR 37 37 16087 1 . LYS 38 38 16087 1 . ASP 39 39 16087 1 . ASN 40 40 16087 1 . ASN 41 41 16087 1 . LYS 42 42 16087 1 . CYS 43 43 16087 1 . THR 44 44 16087 1 . VAL 45 45 16087 1 . ASP 46 46 16087 1 . THR 47 47 16087 1 . TYR 48 48 16087 1 . ASN 49 49 16087 1 . ASN 50 50 16087 1 . ALA 51 51 16087 1 . VAL 52 52 16087 1 . ASP 53 53 16087 1 . CYS 54 54 16087 1 . ASP 55 55 16087 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 16087 _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 $PAF . 5076 organism . 'Penicillium chrysogenum' 'Penicillium chrysogenum' . . Eukaryota Fungi Penicillium chrysogenum . . . . . . . . . . . . . . . . . . . . . 16087 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 16087 _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 $PAF . 'P. chrysogenum Q176 (ATCC 10002) was cultivated in minimal medium' 'Penicillium chrysogenum' . . . Penicillium chrysogenum . . . . . . . . . . . . . . . . . . . . . . . 16087 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16087 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 PAF '[U-100% 15N]' . . 1 $PAF . . 1.6 . . mM . . . . 16087 1 2 NACL 'natural abundance' . . . . . . 40 . . mM . . . . 16087 1 3 NAN3 'natural abundance' . . . . . . 0.04 . . % . . . . 16087 1 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 16087 _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' 0.046 . M 16087 1 pH 5.0 . pH 16087 1 pressure 1.0 . atm 16087 1 temperature 304 . K 16087 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16087 _Software.ID 1 _Software.Name CYANA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16087 1 Goddard . . 16087 1 'GROMACS, Bekker, Berendse, Dijkstra' . . 16087 1 'Guntert, Mumenthaler and Wuthrich' . . 16087 1 'Herrmann, Guntert and Wuthrich' . . 16087 1 'Laskowski and MacArthur' . . 16087 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated NOE chemical shift assignment' 16087 1 'chemical shift assignment' 16087 1 collection 16087 1 'Molecular Dynamics Calculation' 16087 1 'NMR structure calculation' 16087 1 'protein structure data analysis' 16087 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 16087 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16087 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 16087 _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 DRX . 500 . . . 16087 1 2 spectrometer_2 Bruker DRX . 700 . . . 16087 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 16087 _Experiment_list.ID 1 _Experiment_list.Details 'The structure was determined from the 2D NOESY (130ms mixing time) using ATNOS/CANDID/CYANA 2.0' 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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16087 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16087 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16087 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16087 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16087 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16087 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 16087 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '4.70 ppm for H2O 1H chemical shifts, 15N and 13C shifts are determined indirectly from gyromagnetic ratios by UXNMR software' 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 water protons . . . . ppm 4.70 internal indirect 0.25144953 . . . . . . . . . 16087 1 H 1 water protons . . . . ppm 4.70 internal direct 1 . . . . . . . . . 16087 1 N 15 water protons . . . . ppm 4.70 internal indirect 0.101329118 . . . . . . . . . 16087 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 16087 _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 '2D 1H-15N HSQC' . . . 16087 1 4 '2D 1H-13C HSQC' . . . 16087 1 5 '3D 1H-15N NOESY' . . . 16087 1 6 '3D 1H-15N TOCSY' . . . 16087 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 ALA HA H 1 3.938 0.02 . 1 . . . . 1 A HA . 16087 1 2 . 1 1 1 1 ALA CA C 13 49.29 0.4 . 1 . . . . 1 A CA . 16087 1 3 . 1 1 1 1 ALA CB C 13 17.23 0.4 . 1 . . . . 1 A CB . 16087 1 4 . 1 1 2 2 LYS H H 1 8.219 0.02 . 1 . . . . 2 K H . 16087 1 5 . 1 1 2 2 LYS HA H 1 5.318 0.02 . 1 . . . . 2 K HA . 16087 1 6 . 1 1 2 2 LYS CA C 13 52.348 0.4 . 1 . . . . 2 K CA . 16087 1 7 . 1 1 2 2 LYS N N 15 120.076 0.4 . 1 . . . . 2 K N . 16087 1 8 . 1 1 3 3 TYR H H 1 8.999 0.02 . 1 . . . . 3 Y H . 16087 1 9 . 1 1 3 3 TYR HA H 1 4.883 0.02 . 1 . . . . 3 Y HA . 16087 1 10 . 1 1 3 3 TYR CA C 13 53.848 0.4 . 1 . . . . 3 Y CA . 16087 1 11 . 1 1 3 3 TYR N N 15 122.80 0.4 . 1 . . . . 3 Y N . 16087 1 12 . 1 1 4 4 THR H H 1 8.885 0.02 . 1 . . . . 4 T H . 16087 1 13 . 1 1 4 4 THR HA H 1 5.117 0.02 . 1 . . . . 4 T HA . 16087 1 14 . 1 1 4 4 THR CA C 13 58.871 0.4 . 1 . . . . 4 T CA . 16087 1 15 . 1 1 4 4 THR CB C 13 67.85 0.4 . 1 . . . . 4 T CB . 16087 1 16 . 1 1 4 4 THR N N 15 117.092 0.4 . 1 . . . . 4 T N . 16087 1 17 . 1 1 5 5 GLY H H 1 9.159 0.02 . 1 . . . . 5 G H . 16087 1 18 . 1 1 5 5 GLY HA2 H 1 4.075 0.02 . 2 . . . . 5 G HA . 16087 1 19 . 1 1 5 5 GLY HA3 H 1 4.075 0.02 . 2 . . . . 5 G HA . 16087 1 20 . 1 1 5 5 GLY CA C 13 42.597 0.4 . 1 . . . . 5 G CA . 16087 1 21 . 1 1 5 5 GLY N N 15 115.357 0.4 . 1 . . . . 5 G N . 16087 1 22 . 1 1 6 6 LYS H H 1 8.495 0.02 . 1 . . . . 6 K H . 16087 1 23 . 1 1 6 6 LYS HA H 1 5.460 0.02 . 1 . . . . 6 K HA . 16087 1 24 . 1 1 6 6 LYS CA C 13 51.686 0.4 . 1 . . . . 6 K CA . 16087 1 25 . 1 1 6 6 LYS N N 15 121.225 0.4 . 1 . . . . 6 K N . 16087 1 26 . 1 1 7 7 CYS H H 1 9.847 0.02 . 1 . . . . 7 C H . 16087 1 27 . 1 1 7 7 CYS HA H 1 6.406 0.02 . 1 . . . . 7 C HA . 16087 1 28 . 1 1 7 7 CYS CA C 13 50.542 0.4 . 1 . . . . 7 C CA . 16087 1 29 . 1 1 7 7 CYS N N 15 122.602 0.4 . 1 . . . . 7 C N . 16087 1 30 . 1 1 8 8 THR H H 1 8.726 0.02 . 1 . . . . 8 T H . 16087 1 31 . 1 1 8 8 THR HA H 1 4.793 0.02 . 1 . . . . 8 T HA . 16087 1 32 . 1 1 8 8 THR CA C 13 57.418 0.4 . 1 . . . . 8 T CA . 16087 1 33 . 1 1 8 8 THR CB C 13 68.45 0.4 . 1 . . . . 8 T CB . 16087 1 34 . 1 1 8 8 THR N N 15 113.38 0.4 . 1 . . . . 8 T N . 16087 1 35 . 1 1 9 9 LYS H H 1 8.993 0.02 . 1 . . . . 9 K H . 16087 1 36 . 1 1 9 9 LYS HA H 1 3.627 0.02 . 1 . . . . 9 K HA . 16087 1 37 . 1 1 9 9 LYS CA C 13 57.323 0.4 . 1 . . . . 9 K CA . 16087 1 38 . 1 1 9 9 LYS N N 15 127.577 0.4 . 1 . . . . 9 K N . 16087 1 39 . 1 1 10 10 SER H H 1 9.424 0.02 . 1 . . . . 10 S H . 16087 1 40 . 1 1 10 10 SER HA H 1 4.094 0.02 . 1 . . . . 10 S HA . 16087 1 41 . 1 1 10 10 SER CA C 13 59.187 0.4 . 1 . . . . 10 S CA . 16087 1 42 . 1 1 10 10 SER CB C 13 59.2 0.4 . 1 . . . . 10 S CB . 16087 1 43 . 1 1 10 10 SER N N 15 116.462 0.4 . 1 . . . . 10 S N . 16087 1 44 . 1 1 11 11 LYS H H 1 7.083 0.02 . 1 . . . . 11 K H . 16087 1 45 . 1 1 11 11 LYS HA H 1 4.258 0.02 . 1 . . . . 11 K HA . 16087 1 46 . 1 1 11 11 LYS CA C 13 53.366 0.4 . 1 . . . . 11 K CA . 16087 1 47 . 1 1 11 11 LYS N N 15 117.002 0.4 . 1 . . . . 11 K N . 16087 1 48 . 1 1 12 12 ASN H H 1 7.681 0.02 . 1 . . . . 12 N H . 16087 1 49 . 1 1 12 12 ASN HA H 1 4.646 0.02 . 1 . . . . 12 N HA . 16087 1 50 . 1 1 12 12 ASN CA C 13 51.004 0.4 . 1 . . . . 12 N CA . 16087 1 51 . 1 1 12 12 ASN N N 15 120.475 0.4 . 1 . . . . 12 N N . 16087 1 52 . 1 1 13 13 GLU H H 1 7.314 0.02 . 1 . . . . 13 E H . 16087 1 53 . 1 1 13 13 GLU HA H 1 4.960 0.02 . 1 . . . . 13 E HA . 16087 1 54 . 1 1 13 13 GLU CA C 13 52.227 0.4 . 1 . . . . 13 E CA . 16087 1 55 . 1 1 13 13 GLU N N 15 114.791 0.4 . 1 . . . . 13 E N . 16087 1 56 . 1 1 14 14 CYS H H 1 9.691 0.02 . 1 . . . . 14 C H . 16087 1 57 . 1 1 14 14 CYS HA H 1 4.738 0.02 . 1 . . . . 14 C HA . 16087 1 58 . 1 1 14 14 CYS N N 15 123.353 0.4 . 1 . . . . 14 C N . 16087 1 59 . 1 1 15 15 LYS H H 1 8.714 0.02 . 1 . . . . 15 K H . 16087 1 60 . 1 1 15 15 LYS HA H 1 5.015 0.02 . 1 . . . . 15 K HA . 16087 1 61 . 1 1 15 15 LYS CA C 13 51.724 0.4 . 1 . . . . 15 K CA . 16087 1 62 . 1 1 15 15 LYS N N 15 130.54 0.4 . 1 . . . . 15 K N . 16087 1 63 . 1 1 16 16 TYR H H 1 9.038 0.02 . 1 . . . . 16 Y H . 16087 1 64 . 1 1 16 16 TYR HA H 1 4.993 0.02 . 1 . . . . 16 Y HA . 16087 1 65 . 1 1 16 16 TYR CA C 13 52.239 0.4 . 1 . . . . 16 Y CA . 16087 1 66 . 1 1 16 16 TYR N N 15 126.577 0.4 . 1 . . . . 16 Y N . 16087 1 67 . 1 1 17 17 LYS H H 1 8.453 0.02 . 1 . . . . 17 K H . 16087 1 68 . 1 1 17 17 LYS HA H 1 4.504 0.02 . 1 . . . . 17 K HA . 16087 1 69 . 1 1 17 17 LYS CA C 13 51.878 0.4 . 1 . . . . 17 K CA . 16087 1 70 . 1 1 17 17 LYS N N 15 120.816 0.4 . 1 . . . . 17 K N . 16087 1 71 . 1 1 18 18 ASN H H 1 7.811 0.02 . 1 . . . . 18 N H . 16087 1 72 . 1 1 18 18 ASN HA H 1 4.181 0.02 . 1 . . . . 18 N HA . 16087 1 73 . 1 1 18 18 ASN CA C 13 48.245 0.4 . 1 . . . . 18 N CA . 16087 1 74 . 1 1 18 18 ASN N N 15 122.171 0.4 . 1 . . . . 18 N N . 16087 1 75 . 1 1 19 19 ASP H H 1 8.284 0.02 . 1 . . . . 19 D H . 16087 1 76 . 1 1 19 19 ASP HA H 1 4.469 0.02 . 1 . . . . 19 D HA . 16087 1 77 . 1 1 19 19 ASP CA C 13 54.562 0.4 . 1 . . . . 19 D CA . 16087 1 78 . 1 1 19 19 ASP N N 15 117.497 0.4 . 1 . . . . 19 D N . 16087 1 79 . 1 1 20 20 ALA H H 1 7.482 0.02 . 1 . . . . 20 A H . 16087 1 80 . 1 1 20 20 ALA HA H 1 4.471 0.02 . 1 . . . . 20 A HA . 16087 1 81 . 1 1 20 20 ALA CA C 13 48.893 0.4 . 1 . . . . 20 A CA . 16087 1 82 . 1 1 20 20 ALA CB C 13 16.19 0.4 . 1 . . . . 20 A CB . 16087 1 83 . 1 1 20 20 ALA N N 15 120.92 0.4 . 1 . . . . 20 A N . 16087 1 84 . 1 1 21 21 GLY H H 1 8.229 0.02 . 1 . . . . 21 G H . 16087 1 85 . 1 1 21 21 GLY HA2 H 1 4.173 0.02 . 2 . . . . 21 G HA . 16087 1 86 . 1 1 21 21 GLY HA3 H 1 4.173 0.02 . 2 . . . . 21 G HA . 16087 1 87 . 1 1 21 21 GLY CA C 13 43.316 0.4 . 1 . . . . 21 G CA . 16087 1 88 . 1 1 21 21 GLY N N 15 107.36 0.4 . 1 . . . . 21 G N . 16087 1 89 . 1 1 22 22 LYS H H 1 7.721 0.02 . 1 . . . . 22 K H . 16087 1 90 . 1 1 22 22 LYS HA H 1 4.390 0.02 . 1 . . . . 22 K HA . 16087 1 91 . 1 1 22 22 LYS CA C 13 51.822 0.4 . 1 . . . . 22 K CA . 16087 1 92 . 1 1 22 22 LYS N N 15 120.479 0.4 . 1 . . . . 22 K N . 16087 1 93 . 1 1 23 23 ASP H H 1 8.641 0.02 . 1 . . . . 23 D H . 16087 1 94 . 1 1 23 23 ASP HA H 1 4.365 0.02 . 1 . . . . 23 D HA . 16087 1 95 . 1 1 23 23 ASP CA C 13 53.04 0.4 . 1 . . . . 23 D CA . 16087 1 96 . 1 1 23 23 ASP N N 15 126.541 0.4 . 1 . . . . 23 D N . 16087 1 97 . 1 1 24 24 THR H H 1 8.829 0.02 . 1 . . . . 24 T H . 16087 1 98 . 1 1 24 24 THR HA H 1 4.098 0.02 . 1 . . . . 24 T HA . 16087 1 99 . 1 1 24 24 THR CA C 13 59.221 0.4 . 1 . . . . 24 T CA . 16087 1 100 . 1 1 24 24 THR CB C 13 67.99 0.4 . 1 . . . . 24 T CB . 16087 1 101 . 1 1 24 24 THR N N 15 122.790 0.4 . 1 . . . . 24 T N . 16087 1 102 . 1 1 25 25 PHE H H 1 8.328 0.02 . 1 . . . . 25 F H . 16087 1 103 . 1 1 25 25 PHE HA H 1 5.474 0.02 . 1 . . . . 25 F HA . 16087 1 104 . 1 1 25 25 PHE CA C 13 53.722 0.4 . 1 . . . . 25 F CA . 16087 1 105 . 1 1 25 25 PHE N N 15 122.281 0.4 . 1 . . . . 25 F N . 16087 1 106 . 1 1 26 26 ILE H H 1 9.138 0.02 . 1 . . . . 26 I H . 16087 1 107 . 1 1 26 26 ILE HA H 1 4.671 0.02 . 1 . . . . 26 I HA . 16087 1 108 . 1 1 26 26 ILE CA C 13 57.078 0.4 . 1 . . . . 26 I CA . 16087 1 109 . 1 1 26 26 ILE N N 15 123.064 0.4 . 1 . . . . 26 I N . 16087 1 110 . 1 1 27 27 LYS H H 1 8.358 0.02 . 1 . . . . 27 K H . 16087 1 111 . 1 1 27 27 LYS HA H 1 4.280 0.02 . 1 . . . . 27 K HA . 16087 1 112 . 1 1 27 27 LYS CA C 13 55.254 0.4 . 1 . . . . 27 K CA . 16087 1 113 . 1 1 27 27 LYS N N 15 127.092 0.4 . 1 . . . . 27 K N . 16087 1 114 . 1 1 28 28 CYS H H 1 8.521 0.02 . 1 . . . . 28 C H . 16087 1 115 . 1 1 28 28 CYS HA H 1 4.653 0.02 . 1 . . . . 28 C HA . 16087 1 116 . 1 1 28 28 CYS CA C 13 54.049 0.4 . 1 . . . . 28 C CA . 16087 1 117 . 1 1 28 28 CYS N N 15 119.722 0.4 . 1 . . . . 28 C N . 16087 1 118 . 1 1 29 29 PRO HA H 1 4.427 0.02 . 1 . . . . 29 P HA . 16087 1 119 . 1 1 29 29 PRO CA C 13 60.107 0.4 . 1 . . . . 29 P CA . 16087 1 120 . 1 1 30 30 LYS H H 1 8.055 0.02 . 1 . . . . 30 K H . 16087 1 121 . 1 1 30 30 LYS HA H 1 4.048 0.02 . 1 . . . . 30 K HA . 16087 1 122 . 1 1 30 30 LYS CA C 13 53.665 0.4 . 1 . . . . 30 K CA . 16087 1 123 . 1 1 30 30 LYS N N 15 116.627 0.4 . 1 . . . . 30 K N . 16087 1 124 . 1 1 31 31 PHE H H 1 6.526 0.02 . 1 . . . . 31 F H . 16087 1 125 . 1 1 31 31 PHE HA H 1 4.608 0.02 . 1 . . . . 31 F HA . 16087 1 126 . 1 1 31 31 PHE CA C 13 54.082 0.4 . 1 . . . . 31 F CA . 16087 1 127 . 1 1 31 31 PHE N N 15 116.828 0.4 . 1 . . . . 31 F N . 16087 1 128 . 1 1 32 32 ASP H H 1 8.809 0.02 . 1 . . . . 32 D H . 16087 1 129 . 1 1 32 32 ASP HA H 1 4.238 0.02 . 1 . . . . 32 D HA . 16087 1 130 . 1 1 32 32 ASP CA C 13 54.669 0.4 . 1 . . . . 32 D CA . 16087 1 131 . 1 1 32 32 ASP N N 15 121.542 0.4 . 1 . . . . 32 D N . 16087 1 132 . 1 1 33 33 ASN H H 1 8.540 0.02 . 1 . . . . 33 N H . 16087 1 133 . 1 1 33 33 ASN HA H 1 4.636 0.02 . 1 . . . . 33 N HA . 16087 1 134 . 1 1 33 33 ASN CA C 13 51.706 0.4 . 1 . . . . 33 N CA . 16087 1 135 . 1 1 33 33 ASN N N 15 113.646 0.4 . 1 . . . . 33 N N . 16087 1 136 . 1 1 34 34 LYS H H 1 7.737 0.02 . 1 . . . . 34 K H . 16087 1 137 . 1 1 34 34 LYS HA H 1 4.935 0.02 . 1 . . . . 34 K HA . 16087 1 138 . 1 1 34 34 LYS CA C 13 52.839 0.4 . 1 . . . . 34 K CA . 16087 1 139 . 1 1 34 34 LYS N N 15 117.519 0.4 . 1 . . . . 34 K N . 16087 1 140 . 1 1 35 35 LYS H H 1 6.969 0.02 . 1 . . . . 35 K H . 16087 1 141 . 1 1 35 35 LYS HA H 1 4.601 0.02 . 1 . . . . 35 K HA . 16087 1 142 . 1 1 35 35 LYS CA C 13 52.439 0.4 . 1 . . . . 35 K CA . 16087 1 143 . 1 1 35 35 LYS N N 15 116.846 0.4 . 1 . . . . 35 K N . 16087 1 144 . 1 1 36 36 CYS H H 1 8.672 0.02 . 1 . . . . 36 C H . 16087 1 145 . 1 1 36 36 CYS HA H 1 4.781 0.02 . 1 . . . . 36 C HA . 16087 1 146 . 1 1 36 36 CYS CA C 13 49.49 0.4 . 1 . . . . 36 C CA . 16087 1 147 . 1 1 36 36 CYS N N 15 118.22 0.4 . 1 . . . . 36 C N . 16087 1 148 . 1 1 37 37 THR H H 1 10.153 0.02 . 1 . . . . 37 T H . 16087 1 149 . 1 1 37 37 THR HA H 1 4.287 0.02 . 1 . . . . 37 T HA . 16087 1 150 . 1 1 37 37 THR CA C 13 60.509 0.4 . 1 . . . . 37 T CA . 16087 1 151 . 1 1 37 37 THR CB C 13 68.16 0.4 . 1 . . . . 37 T CB . 16087 1 152 . 1 1 37 37 THR N N 15 121.911 0.4 . 1 . . . . 37 T N . 16087 1 153 . 1 1 38 38 LYS H H 1 7.346 0.02 . 1 . . . . 38 K H . 16087 1 154 . 1 1 38 38 LYS HA H 1 4.235 0.02 . 1 . . . . 38 K HA . 16087 1 155 . 1 1 38 38 LYS CA C 13 54.06 0.4 . 1 . . . . 38 K CA . 16087 1 156 . 1 1 38 38 LYS N N 15 122.163 0.4 . 1 . . . . 38 K N . 16087 1 157 . 1 1 39 39 ASP H H 1 8.827 0.02 . 1 . . . . 39 D H . 16087 1 158 . 1 1 39 39 ASP HA H 1 4.642 0.02 . 1 . . . . 39 D HA . 16087 1 159 . 1 1 39 39 ASP CA C 13 52.593 0.4 . 1 . . . . 39 D CA . 16087 1 160 . 1 1 39 39 ASP N N 15 124.992 0.4 . 1 . . . . 39 D N . 16087 1 161 . 1 1 40 40 ASN H H 1 9.522 0.02 . 1 . . . . 40 N H . 16087 1 162 . 1 1 40 40 ASN HA H 1 4.338 0.02 . 1 . . . . 40 N HA . 16087 1 163 . 1 1 40 40 ASN CA C 13 53.076 0.4 . 1 . . . . 40 N CA . 16087 1 164 . 1 1 40 40 ASN N N 15 114.854 0.4 . 1 . . . . 40 N N . 16087 1 165 . 1 1 41 41 ASN H H 1 7.801 0.02 . 1 . . . . 41 N H . 16087 1 166 . 1 1 41 41 ASN HA H 1 4.779 0.02 . 1 . . . . 41 N HA . 16087 1 167 . 1 1 41 41 ASN N N 15 120.27 0.4 . 1 . . . . 41 N N . 16087 1 168 . 1 1 42 42 LYS H H 1 8.529 0.02 . 1 . . . . 42 K H . 16087 1 169 . 1 1 42 42 LYS HA H 1 4.469 0.02 . 1 . . . . 42 K HA . 16087 1 170 . 1 1 42 42 LYS CA C 13 54.42 0.4 . 1 . . . . 42 K CA . 16087 1 171 . 1 1 42 42 LYS N N 15 119.707 0.4 . 1 . . . . 42 K N . 16087 1 172 . 1 1 43 43 CYS H H 1 7.612 0.02 . 1 . . . . 43 C H . 16087 1 173 . 1 1 43 43 CYS HA H 1 5.440 0.02 . 1 . . . . 43 C HA . 16087 1 174 . 1 1 43 43 CYS CA C 13 51.081 0.4 . 1 . . . . 43 C CA . 16087 1 175 . 1 1 43 43 CYS N N 15 113.82 0.4 . 1 . . . . 43 C N . 16087 1 176 . 1 1 44 44 THR H H 1 9.039 0.02 . 1 . . . . 44 T H . 16087 1 177 . 1 1 44 44 THR HA H 1 5.322 0.02 . 1 . . . . 44 T HA . 16087 1 178 . 1 1 44 44 THR CA C 13 57.334 0.4 . 1 . . . . 44 T CA . 16087 1 179 . 1 1 44 44 THR CB C 13 69.53 0.4 . 1 . . . . 44 T CB . 16087 1 180 . 1 1 44 44 THR N N 15 113.118 0.4 . 1 . . . . 44 T N . 16087 1 181 . 1 1 45 45 VAL H H 1 8.647 0.02 . 1 . . . . 45 V H . 16087 1 182 . 1 1 45 45 VAL HA H 1 4.544 0.02 . 1 . . . . 45 V HA . 16087 1 183 . 1 1 45 45 VAL CA C 13 58.29 0.4 . 1 . . . . 45 V CA . 16087 1 184 . 1 1 45 45 VAL N N 15 122.102 0.4 . 1 . . . . 45 V N . 16087 1 185 . 1 1 46 46 ASP H H 1 8.624 0.02 . 1 . . . . 46 D H . 16087 1 186 . 1 1 46 46 ASP HA H 1 5.396 0.02 . 1 . . . . 46 D HA . 16087 1 187 . 1 1 46 46 ASP CA C 13 49.354 0.4 . 1 . . . . 46 D CA . 16087 1 188 . 1 1 46 46 ASP N N 15 126.564 0.4 . 1 . . . . 46 D N . 16087 1 189 . 1 1 47 47 THR H H 1 9.122 0.02 . 1 . . . . 47 T H . 16087 1 190 . 1 1 47 47 THR HA H 1 4.274 0.02 . 1 . . . . 47 T HA . 16087 1 191 . 1 1 47 47 THR CA C 13 60.7 0.4 . 1 . . . . 47 T CA . 16087 1 192 . 1 1 47 47 THR CB C 13 66.44 0.4 . 1 . . . . 47 T CB . 16087 1 193 . 1 1 47 47 THR N N 15 114.486 0.4 . 1 . . . . 47 T N . 16087 1 194 . 1 1 48 48 TYR H H 1 8.834 0.02 . 1 . . . . 48 Y H . 16087 1 195 . 1 1 48 48 TYR HA H 1 4.476 0.02 . 1 . . . . 48 Y HA . 16087 1 196 . 1 1 48 48 TYR CA C 13 57.699 0.4 . 1 . . . . 48 Y CA . 16087 1 197 . 1 1 48 48 TYR N N 15 123.919 0.4 . 1 . . . . 48 Y N . 16087 1 198 . 1 1 49 49 ASN H H 1 7.563 0.02 . 1 . . . . 49 N H . 16087 1 199 . 1 1 49 49 ASN HA H 1 4.569 0.02 . 1 . . . . 49 N HA . 16087 1 200 . 1 1 49 49 ASN CA C 13 49.441 0.4 . 1 . . . . 49 N CA . 16087 1 201 . 1 1 49 49 ASN N N 15 113.858 0.4 . 1 . . . . 49 N N . 16087 1 202 . 1 1 50 50 ASN H H 1 7.915 0.02 . 1 . . . . 50 N H . 16087 1 203 . 1 1 50 50 ASN HA H 1 4.288 0.02 . 1 . . . . 50 N HA . 16087 1 204 . 1 1 50 50 ASN CA C 13 51.746 0.4 . 1 . . . . 50 N CA . 16087 1 205 . 1 1 50 50 ASN N N 15 117.382 0.4 . 1 . . . . 50 N N . 16087 1 206 . 1 1 51 51 ALA H H 1 7.904 0.02 . 1 . . . . 51 A H . 16087 1 207 . 1 1 51 51 ALA HA H 1 4.520 0.02 . 1 . . . . 51 A HA . 16087 1 208 . 1 1 51 51 ALA CA C 13 49.621 0.4 . 1 . . . . 51 A CA . 16087 1 209 . 1 1 51 51 ALA CB C 13 17.92 0.4 . 1 . . . . 51 A CB . 16087 1 210 . 1 1 51 51 ALA N N 15 121.152 0.4 . 1 . . . . 51 A N . 16087 1 211 . 1 1 52 52 VAL H H 1 8.317 0.02 . 1 . . . . 52 V H . 16087 1 212 . 1 1 52 52 VAL HA H 1 4.956 0.02 . 1 . . . . 52 V HA . 16087 1 213 . 1 1 52 52 VAL CA C 13 58.076 0.4 . 1 . . . . 52 V CA . 16087 1 214 . 1 1 52 52 VAL N N 15 125.803 0.4 . 1 . . . . 52 V N . 16087 1 215 . 1 1 53 53 ASP H H 1 8.668 0.02 . 1 . . . . 53 D H . 16087 1 216 . 1 1 53 53 ASP HA H 1 4.944 0.02 . 1 . . . . 53 D HA . 16087 1 217 . 1 1 53 53 ASP CA C 13 50.581 0.4 . 1 . . . . 53 D CA . 16087 1 218 . 1 1 53 53 ASP N N 15 126.104 0.4 . 1 . . . . 53 D N . 16087 1 219 . 1 1 54 54 CYS H H 1 8.563 0.02 . 1 . . . . 54 C H . 16087 1 220 . 1 1 54 54 CYS HA H 1 4.776 0.02 . 1 . . . . 54 C HA . 16087 1 221 . 1 1 54 54 CYS CA C 13 53.462 0.4 . 1 . . . . 54 C CA . 16087 1 222 . 1 1 54 54 CYS N N 15 123.741 0.4 . 1 . . . . 54 C N . 16087 1 223 . 1 1 55 55 ASP H H 1 7.718 0.02 . 1 . . . . 55 D H . 16087 1 224 . 1 1 55 55 ASP HA H 1 4.662 0.02 . 1 . . . . 55 D HA . 16087 1 225 . 1 1 55 55 ASP CA C 13 52.697 0.4 . 1 . . . . 55 D CA . 16087 1 226 . 1 1 55 55 ASP N N 15 126.432 0.4 . 1 . . . . 55 D N . 16087 1 stop_ save_