data_18890 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18890 _Entry.Title ; CD3g cytosolic domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-12-11 _Entry.Accession_date 2012-12-11 _Entry.Last_release_date 2013-10-15 _Entry.Original_release_date 2013-10-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'CD3g cytosolic domain native state' _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 Maxim Mayzel . . . 18890 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' . 18890 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18890 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 136 18890 '15N chemical shifts' 43 18890 '1H chemical shifts' 43 18890 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 . . 2013-10-15 2012-12-11 original author . 18890 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18889 'CD3e cytosolyc domain in disordered and disordered state' 18890 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18890 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23667548 _Citation.Full_citation . _Citation.Title 'Highly efficient NMR assignment of intrinsically disordered proteins: application to B- and T cell receptor domains' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS One' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue 5 _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 e62947 _Citation.Page_last e62947 _Citation.Year 2013 _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 Linnea Isaksson . . . 18890 1 2 Maxim Mayzel . . . 18890 1 3 Maria Saline . . . 18890 1 4 Anders Pedersen . . . 18890 1 5 Bernhard Brutscher . . . 18890 1 6 Goran Karlsson . . . 18890 1 7 Vladislav Orekhov . . . 18890 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID IDP 18890 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18890 _Assembly.ID 1 _Assembly.Name 'CD3g cytosolic domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 5426.8739 _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 CD3g 1 $CD3g A . yes 'intrinsically disordered' no no . . . 18890 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CD3g _Entity.Sf_category entity _Entity.Sf_framecode CD3g _Entity.Entry_ID 18890 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CD3g _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 ; SLQDGVRQSRASDKQTLLPN DQLYQPLKDREDDQYSHLQG NQLRRN ; _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 46 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5426.8739 _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 UNP P09693 . CD3g . . . . . . . . . . . . . . 18890 1 2 no DBJ BAB71848 . "CD3 gamma [Macaca fascicularis]" . . . . . 95.65 181 97.73 97.73 1.25e-20 . . . . 18890 1 3 no DBJ BAD97034 . "CD3G gamma precursor variant [Homo sapiens]" . . . . . 95.65 182 100.00 100.00 3.37e-21 . . . . 18890 1 4 no DBJ BAF98786 . "unnamed protein product [Homo sapiens]" . . . . . 95.65 122 100.00 100.00 1.75e-21 . . . . 18890 1 5 no DBJ BAG36681 . "unnamed protein product [Homo sapiens]" . . . . . 95.65 182 100.00 100.00 2.91e-21 . . . . 18890 1 6 no DBJ BAJ16153 . "CD3g molecule, epsilon (CD3-TCR complex) [Homo sapiens]" . . . . . 95.65 182 100.00 100.00 2.91e-21 . . . . 18890 1 7 no EMBL CAA27764 . "unnamed protein product [Homo sapiens]" . . . . . 95.65 182 100.00 100.00 2.91e-21 . . . . 18890 1 8 no EMBL CAA29428 . "T-cell receptor T3 gamma chain [Homo sapiens]" . . . . . 95.65 182 100.00 100.00 2.91e-21 . . . . 18890 1 9 no GB AAI13831 . "CD3G gamma, precursor [Homo sapiens]" . . . . . 95.65 182 100.00 100.00 2.91e-21 . . . . 18890 1 10 no GB ACA05963 . "T-cell surface glycoprotein CD3 gamma chain precursor [Homo sapiens]" . . . . . 95.65 182 100.00 100.00 2.91e-21 . . . . 18890 1 11 no GB AIC48442 . "CD3G, partial [synthetic construct]" . . . . . 95.65 182 100.00 100.00 2.91e-21 . . . . 18890 1 12 no GB EAW67368 . "CD3g antigen, gamma polypeptide (TiT3 complex) [Homo sapiens]" . . . . . 95.65 182 100.00 100.00 2.91e-21 . . . . 18890 1 13 no GB EHH23478 . "hypothetical protein EGK_06952 [Macaca mulatta]" . . . . . 95.65 209 100.00 100.00 2.11e-21 . . . . 18890 1 14 no REF NP_000064 . "T-cell surface glycoprotein CD3 gamma chain precursor [Homo sapiens]" . . . . . 95.65 182 100.00 100.00 2.91e-21 . . . . 18890 1 15 no REF NP_001253854 . "T-cell surface glycoprotein CD3 gamma chain precursor [Macaca mulatta]" . . . . . 95.65 181 100.00 100.00 1.95e-21 . . . . 18890 1 16 no REF NP_001270839 . "T-cell surface glycoprotein CD3 gamma chain precursor [Macaca fascicularis]" . . . . . 95.65 181 97.73 97.73 1.25e-20 . . . . 18890 1 17 no REF XP_002754529 . "PREDICTED: T-cell surface glycoprotein CD3 gamma chain [Callithrix jacchus]" . . . . . 95.65 210 97.73 97.73 3.03e-20 . . . . 18890 1 18 no REF XP_003253274 . "PREDICTED: T-cell surface glycoprotein CD3 gamma chain isoform X2 [Nomascus leucogenys]" . . . . . 95.65 210 97.73 100.00 6.22e-21 . . . . 18890 1 19 no SP P09693 . "RecName: Full=T-cell surface glycoprotein CD3 gamma chain; AltName: Full=T-cell receptor T3 gamma chain; AltName: CD_antigen=CD" . . . . . 95.65 182 100.00 100.00 2.91e-21 . . . . 18890 1 20 no SP Q95LI7 . "RecName: Full=T-cell surface glycoprotein CD3 gamma chain; AltName: Full=T-cell receptor T3 gamma chain; AltName: CD_antigen=CD" . . . . . 95.65 181 97.73 97.73 1.25e-20 . . . . 18890 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'The CD3 complex mediates signal transduction.' 18890 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 . 18890 1 2 . LEU . 18890 1 3 . GLN . 18890 1 4 . ASP . 18890 1 5 . GLY . 18890 1 6 . VAL . 18890 1 7 . ARG . 18890 1 8 . GLN . 18890 1 9 . SER . 18890 1 10 . ARG . 18890 1 11 . ALA . 18890 1 12 . SER . 18890 1 13 . ASP . 18890 1 14 . LYS . 18890 1 15 . GLN . 18890 1 16 . THR . 18890 1 17 . LEU . 18890 1 18 . LEU . 18890 1 19 . PRO . 18890 1 20 . ASN . 18890 1 21 . ASP . 18890 1 22 . GLN . 18890 1 23 . LEU . 18890 1 24 . TYR . 18890 1 25 . GLN . 18890 1 26 . PRO . 18890 1 27 . LEU . 18890 1 28 . LYS . 18890 1 29 . ASP . 18890 1 30 . ARG . 18890 1 31 . GLU . 18890 1 32 . ASP . 18890 1 33 . ASP . 18890 1 34 . GLN . 18890 1 35 . TYR . 18890 1 36 . SER . 18890 1 37 . HIS . 18890 1 38 . LEU . 18890 1 39 . GLN . 18890 1 40 . GLY . 18890 1 41 . ASN . 18890 1 42 . GLN . 18890 1 43 . LEU . 18890 1 44 . ARG . 18890 1 45 . ARG . 18890 1 46 . ASN . 18890 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 18890 1 . LEU 2 2 18890 1 . GLN 3 3 18890 1 . ASP 4 4 18890 1 . GLY 5 5 18890 1 . VAL 6 6 18890 1 . ARG 7 7 18890 1 . GLN 8 8 18890 1 . SER 9 9 18890 1 . ARG 10 10 18890 1 . ALA 11 11 18890 1 . SER 12 12 18890 1 . ASP 13 13 18890 1 . LYS 14 14 18890 1 . GLN 15 15 18890 1 . THR 16 16 18890 1 . LEU 17 17 18890 1 . LEU 18 18 18890 1 . PRO 19 19 18890 1 . ASN 20 20 18890 1 . ASP 21 21 18890 1 . GLN 22 22 18890 1 . LEU 23 23 18890 1 . TYR 24 24 18890 1 . GLN 25 25 18890 1 . PRO 26 26 18890 1 . LEU 27 27 18890 1 . LYS 28 28 18890 1 . ASP 29 29 18890 1 . ARG 30 30 18890 1 . GLU 31 31 18890 1 . ASP 32 32 18890 1 . ASP 33 33 18890 1 . GLN 34 34 18890 1 . TYR 35 35 18890 1 . SER 36 36 18890 1 . HIS 37 37 18890 1 . LEU 38 38 18890 1 . GLN 39 39 18890 1 . GLY 40 40 18890 1 . ASN 41 41 18890 1 . GLN 42 42 18890 1 . LEU 43 43 18890 1 . ARG 44 44 18890 1 . ARG 45 45 18890 1 . ASN 46 46 18890 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 18890 _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 $CD3g . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . T-Cells . . T-Cell . . . . . . . . . . 'cytosolic domain' . . 18890 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 18890 _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 $CD3g . 'recombinant technology' 'Wheat germ - cell freeE. coli - cell free' 'batch cell-free' . . . . . . . . . . . . . . . . . . . . pEXP5-NT . . . 'E. coli S12 extract' . . 18890 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Native _Sample.Sf_category sample _Sample.Sf_framecode Native _Sample.Entry_ID 18890 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CD3g '[U-100% 13C; U-100% 15N]' . . 1 $CD3g . . 0.10 . . mM . . . . 18890 1 2 DTT 'natural abundance' . . . . . . 2.00 . . mM . . . . 18890 1 3 EDTA 'natural abundance' . . . . . . 1.00 . . mM . . . . 18890 1 4 'phosphate buffer' 'natural abundance' . . . . . . 20.00 . . mM . . . . 18890 1 5 azide 'natural abundance' . . . . . . 0.02 . . % . . . . 18890 1 6 'Complete EDTA-Free' '[U-100% 15N]' . . . . . . 1.00 . . x . . . . 18890 1 stop_ save_ ####################### # Sample conditions # ####################### save_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 1 _Sample_condition_list.Entry_ID 18890 _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' 0.020 . M 18890 1 pH 6.800 . pH 18890 1 pressure 1.000 . atm 18890 1 temperature 298.000 . K 18890 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 18890 _Software.ID 1 _Software.Name AutoAssign _Software.Version 2.3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 18890 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Automatic assignment' 18890 1 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 18890 _Software.ID 2 _Software.Name ANALYSIS _Software.Version 2.2 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 18890 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18890 2 stop_ save_ save_MDDNMR _Software.Sf_category software _Software.Sf_framecode MDDNMR _Software.Entry_ID 18890 _Software.ID 3 _Software.Name MDDNMR _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Swedish NMR Center, University of Gothenburg' . http://nmr.gu.se 18890 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum processing' 18890 3 stop_ save_ save_TANSY _Software.Sf_category software _Software.Sf_framecode TANSY _Software.Entry_ID 18890 _Software.ID 4 _Software.Name TANSY _Software.Version 1.0 _Software.Details 'Targeted Acquisition Nmr SpectroscopY' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Swedish NMR Center, University of Gothenburg' . . 18890 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectra processing & analysis' 18890 4 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 18890 _Software.ID 5 _Software.Name NMRPipe _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18890 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum processing' 18890 5 stop_ save_ save_Muti_dimensional_decomposition _Method.Sf_category method _Method.Sf_framecode Muti_dimensional_decomposition _Method.Entry_ID 18890 _Method.ID 1 _Method.Derivation_type . _Method.Details 'Muti dimensional decomposition' _Method.Computer_ID . _Method.Computer_label . save_ save_Automated_processing_analysis_and_validation _Method.Sf_category method _Method.Sf_framecode Automated_processing_analysis_and_validation _Method.Entry_ID 18890 _Method.ID 2 _Method.Derivation_type . _Method.Details 'Automated processing,analysis and validation' _Method.Computer_ID . _Method.Computer_label . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600 _NMR_spectrometer.Entry_ID 18890 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18890 _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 1 600 Varian UnityInova . 600 . . . 18890 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 18890 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HN(CA)CO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $Native isotropic . . 1 $1 . . . 1 $600 . . . . . . . . . . . . . . . . 18890 1 2 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $Native isotropic . . 1 $1 . . . 1 $600 . . . . . . . . . . . . . . . . 18890 1 3 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $Native isotropic . . 1 $1 . . . 1 $600 . . . . . . . . . . . . . . . . 18890 1 4 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $Native isotropic . . 1 $1 . . . 1 $600 . . . . . . . . . . . . . . . . 18890 1 5 '3D HN(CO)CA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $Native isotropic . . 1 $1 . . . 1 $600 . . . . . . . . . . . . . . . . 18890 1 6 '3D HN(CO)CACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $Native isotropic . . 1 $1 . . . 1 $600 . . . . . . . . . . . . . . . . 18890 1 7 '2D 1H-15N HSQC/HMQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $Native isotropic . . 1 $1 . . . 1 $600 . . . . . . . . . . . . . . . . 18890 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18890 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 18890 _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 water protons . . . . ppm 4.755 internal indirect 0.251449530 . . . . . . . . . 18890 1 H 1 water protons . . . . ppm 4.755 internal direct 1.0 . . . . . . . . . 18890 1 N 15 water protons . . . . ppm 4.755 internal indirect 0.101329118 . . . . . . . . . 18890 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 18890 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 HN(CA)CO' 1 $Native isotropic 18890 1 2 '3D HNCA' 1 $Native isotropic 18890 1 3 '3D HNCACB' 1 $Native isotropic 18890 1 4 '3D HNCO' 1 $Native isotropic 18890 1 5 '3D HN(CO)CA' 1 $Native isotropic 18890 1 6 '3D HN(CO)CACB' 1 $Native isotropic 18890 1 7 '2D 1H-15N HSQC/HMQC' 1 $Native isotropic 18890 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 C C 13 171.300 . . 1 . 1 . . 1 SER C . 18890 1 2 . 1 1 1 1 SER CA C 13 57.300 . . 1 . 2 . . 1 SER CA . 18890 1 3 . 1 1 1 1 SER CB C 13 63.300 . . 1 . 3 . . 1 SER CB . 18890 1 4 . 1 1 2 2 LEU H H 1 8.666 . . 1 . 4 . . 2 LEU H . 18890 1 5 . 1 1 2 2 LEU C C 13 177.600 . . 1 . 5 . . 2 LEU C . 18890 1 6 . 1 1 2 2 LEU CA C 13 56.100 . . 1 . 6 . . 2 LEU CA . 18890 1 7 . 1 1 2 2 LEU CB C 13 42.200 . . 1 . 7 . . 2 LEU CB . 18890 1 8 . 1 1 2 2 LEU N N 15 123.438 0.0 . 1 . 8 . . 2 LEU N . 18890 1 9 . 1 1 3 3 GLN H H 1 8.336 . . 1 . 9 . . 3 GLN H . 18890 1 10 . 1 1 3 3 GLN C C 13 175.900 . . 1 . 10 . . 3 GLN C . 18890 1 11 . 1 1 3 3 GLN CA C 13 56.300 . . 1 . 11 . . 3 GLN CA . 18890 1 12 . 1 1 3 3 GLN CB C 13 29.100 . . 1 . 12 . . 3 GLN CB . 18890 1 13 . 1 1 3 3 GLN N N 15 120.905 0.0 . 1 . 13 . . 3 GLN N . 18890 1 14 . 1 1 4 4 ASP H H 1 8.027 . . 1 . 14 . . 4 ASP H . 18890 1 15 . 1 1 4 4 ASP C C 13 176.800 . . 1 . 15 . . 4 ASP C . 18890 1 16 . 1 1 4 4 ASP CA C 13 54.600 . . 1 . 16 . . 4 ASP CA . 18890 1 17 . 1 1 4 4 ASP CB C 13 41.000 . . 1 . 17 . . 4 ASP CB . 18890 1 18 . 1 1 4 4 ASP N N 15 121.588 0.0 . 1 . 18 . . 4 ASP N . 18890 1 19 . 1 1 5 5 GLY H H 1 8.159 . . 1 . 19 . . 5 GLY H . 18890 1 20 . 1 1 5 5 GLY C C 13 174.300 . . 1 . 20 . . 5 GLY C . 18890 1 21 . 1 1 5 5 GLY CA C 13 45.600 . . 1 . 21 . . 5 GLY CA . 18890 1 22 . 1 1 5 5 GLY N N 15 109.666 . . 1 . 22 . . 5 GLY N . 18890 1 23 . 1 1 6 6 VAL H H 1 7.870 0.0 . 1 . 23 . . 6 VAL H . 18890 1 24 . 1 1 6 6 VAL C C 13 176.500 . . 1 . 24 . . 6 VAL C . 18890 1 25 . 1 1 6 6 VAL CA C 13 62.700 . . 1 . 25 . . 6 VAL CA . 18890 1 26 . 1 1 6 6 VAL CB C 13 32.500 . . 1 . 26 . . 6 VAL CB . 18890 1 27 . 1 1 6 6 VAL N N 15 120.734 . . 1 . 27 . . 6 VAL N . 18890 1 28 . 1 1 7 7 ARG H H 1 8.337 . . 1 . 28 . . 7 ARG H . 18890 1 29 . 1 1 7 7 ARG C C 13 176.300 . . 1 . 29 . . 7 ARG C . 18890 1 30 . 1 1 7 7 ARG CA C 13 56.200 . . 1 . 30 . . 7 ARG CA . 18890 1 31 . 1 1 7 7 ARG CB C 13 30.700 . . 1 . 31 . . 7 ARG CB . 18890 1 32 . 1 1 7 7 ARG N N 15 125.748 . . 1 . 32 . . 7 ARG N . 18890 1 33 . 1 1 8 8 GLN H H 1 8.320 . . 1 . 33 . . 8 GLN H . 18890 1 34 . 1 1 8 8 GLN C C 13 176.000 . . 1 . 34 . . 8 GLN C . 18890 1 35 . 1 1 8 8 GLN CA C 13 55.900 . . 1 . 35 . . 8 GLN CA . 18890 1 36 . 1 1 8 8 GLN CB C 13 29.600 . . 1 . 36 . . 8 GLN CB . 18890 1 37 . 1 1 8 8 GLN N N 15 122.618 . . 1 . 37 . . 8 GLN N . 18890 1 38 . 1 1 9 9 SER H H 1 8.312 . . 1 . 38 . . 9 SER H . 18890 1 39 . 1 1 9 9 SER C C 13 174.500 . . 1 . 39 . . 9 SER C . 18890 1 40 . 1 1 9 9 SER CA C 13 58.400 . . 1 . 40 . . 9 SER CA . 18890 1 41 . 1 1 9 9 SER CB C 13 63.800 . . 1 . 41 . . 9 SER CB . 18890 1 42 . 1 1 9 9 SER N N 15 118.404 . . 1 . 42 . . 9 SER N . 18890 1 43 . 1 1 10 10 ARG H H 1 8.320 . . 1 . 43 . . 10 ARG H . 18890 1 44 . 1 1 10 10 ARG C C 13 176.200 . . 1 . 44 . . 10 ARG C . 18890 1 45 . 1 1 10 10 ARG CA C 13 55.900 . . 1 . 45 . . 10 ARG CA . 18890 1 46 . 1 1 10 10 ARG CB C 13 31.000 . . 1 . 46 . . 10 ARG CB . 18890 1 47 . 1 1 10 10 ARG N N 15 123.722 . . 1 . 47 . . 10 ARG N . 18890 1 48 . 1 1 11 11 ALA H H 1 8.309 0.0 . 1 . 48 . . 11 ALA H . 18890 1 49 . 1 1 11 11 ALA C C 13 178.000 . . 1 . 49 . . 11 ALA C . 18890 1 50 . 1 1 11 11 ALA CA C 13 53.000 . . 1 . 50 . . 11 ALA CA . 18890 1 51 . 1 1 11 11 ALA CB C 13 19.200 . . 1 . 51 . . 11 ALA CB . 18890 1 52 . 1 1 11 11 ALA N N 15 126.262 0.0 . 1 . 52 . . 11 ALA N . 18890 1 53 . 1 1 12 12 SER H H 1 8.148 0.0 . 1 . 53 . . 12 SER H . 18890 1 54 . 1 1 12 12 SER C C 13 174.500 . . 1 . 54 . . 12 SER C . 18890 1 55 . 1 1 12 12 SER CA C 13 58.400 . . 1 . 55 . . 12 SER CA . 18890 1 56 . 1 1 12 12 SER CB C 13 63.700 . . 1 . 56 . . 12 SER CB . 18890 1 57 . 1 1 12 12 SER N N 15 114.913 0.0 . 1 . 57 . . 12 SER N . 18890 1 58 . 1 1 13 13 ASP H H 1 8.160 . . 1 . 58 . . 13 ASP H . 18890 1 59 . 1 1 13 13 ASP C C 13 176.200 . . 1 . 59 . . 13 ASP C . 18890 1 60 . 1 1 13 13 ASP CA C 13 54.400 . . 1 . 60 . . 13 ASP CA . 18890 1 61 . 1 1 13 13 ASP CB C 13 40.700 . . 1 . 61 . . 13 ASP CB . 18890 1 62 . 1 1 13 13 ASP N N 15 123.100 . . 1 . 62 . . 13 ASP N . 18890 1 63 . 1 1 14 14 LYS H H 1 8.072 . . 1 . 63 . . 14 LYS H . 18890 1 64 . 1 1 14 14 LYS C C 13 176.600 . . 1 . 64 . . 14 LYS C . 18890 1 65 . 1 1 14 14 LYS CA C 13 56.400 . . 1 . 65 . . 14 LYS CA . 18890 1 66 . 1 1 14 14 LYS CB C 13 32.800 . . 1 . 66 . . 14 LYS CB . 18890 1 67 . 1 1 14 14 LYS N N 15 121.555 0.0 . 1 . 67 . . 14 LYS N . 18890 1 68 . 1 1 15 15 GLN H H 1 8.246 . . 1 . 68 . . 15 GLN H . 18890 1 69 . 1 1 15 15 GLN C C 13 176.100 . . 1 . 69 . . 15 GLN C . 18890 1 70 . 1 1 15 15 GLN CA C 13 56.100 . . 1 . 70 . . 15 GLN CA . 18890 1 71 . 1 1 15 15 GLN CB C 13 29.500 . . 1 . 71 . . 15 GLN CB . 18890 1 72 . 1 1 15 15 GLN N N 15 121.810 0.0 . 1 . 72 . . 15 GLN N . 18890 1 73 . 1 1 16 16 THR H H 1 8.090 . . 1 . 73 . . 16 THR H . 18890 1 74 . 1 1 16 16 THR C C 13 174.100 . . 1 . 74 . . 16 THR C . 18890 1 75 . 1 1 16 16 THR CA C 13 62.100 . . 1 . 75 . . 16 THR CA . 18890 1 76 . 1 1 16 16 THR CB C 13 69.700 . . 1 . 76 . . 16 THR CB . 18890 1 77 . 1 1 16 16 THR N N 15 116.929 . . 1 . 77 . . 16 THR N . 18890 1 78 . 1 1 17 17 LEU H H 1 8.135 . . 1 . 78 . . 17 LEU H . 18890 1 79 . 1 1 17 17 LEU C C 13 176.800 . . 1 . 79 . . 17 LEU C . 18890 1 80 . 1 1 17 17 LEU CA C 13 54.900 . . 1 . 80 . . 17 LEU CA . 18890 1 81 . 1 1 17 17 LEU CB C 13 42.400 . . 1 . 81 . . 17 LEU CB . 18890 1 82 . 1 1 17 17 LEU N N 15 125.840 . . 1 . 82 . . 17 LEU N . 18890 1 83 . 1 1 18 18 LEU H H 1 8.214 0.0 . 1 . 83 . . 18 LEU H . 18890 1 84 . 1 1 18 18 LEU C C 13 176.700 . . 1 . 84 . . 18 LEU C . 18890 1 85 . 1 1 18 18 LEU CA C 13 52.900 . . 1 . 85 . . 18 LEU CA . 18890 1 86 . 1 1 18 18 LEU CB C 13 41.700 . . 1 . 86 . . 18 LEU CB . 18890 1 87 . 1 1 18 18 LEU N N 15 125.460 0.0 . 1 . 87 . . 18 LEU N . 18890 1 88 . 1 1 19 19 PRO C C 13 176.900 . . 1 . 88 . . 19 PRO C . 18890 1 89 . 1 1 19 19 PRO CA C 13 63.400 . . 1 . 89 . . 19 PRO CA . 18890 1 90 . 1 1 19 19 PRO CB C 13 32.000 . . 1 . 90 . . 19 PRO CB . 18890 1 91 . 1 1 20 20 ASN H H 1 8.328 . . 1 . 91 . . 20 ASN H . 18890 1 92 . 1 1 20 20 ASN C C 13 175.300 . . 1 . 92 . . 20 ASN C . 18890 1 93 . 1 1 20 20 ASN CA C 13 53.600 . . 1 . 93 . . 20 ASN CA . 18890 1 94 . 1 1 20 20 ASN CB C 13 38.600 . . 1 . 94 . . 20 ASN CB . 18890 1 95 . 1 1 20 20 ASN N N 15 118.657 0.0 . 1 . 95 . . 20 ASN N . 18890 1 96 . 1 1 21 21 ASP H H 1 8.162 0.0 . 1 . 96 . . 21 ASP H . 18890 1 97 . 1 1 21 21 ASP C C 13 176.300 . . 1 . 97 . . 21 ASP C . 18890 1 98 . 1 1 21 21 ASP CA C 13 54.500 . . 1 . 98 . . 21 ASP CA . 18890 1 99 . 1 1 21 21 ASP CB C 13 40.600 . . 1 . 99 . . 21 ASP CB . 18890 1 100 . 1 1 21 21 ASP N N 15 120.743 . . 1 . 100 . . 21 ASP N . 18890 1 101 . 1 1 22 22 GLN H H 1 8.105 . . 1 . 101 . . 22 GLN H . 18890 1 102 . 1 1 22 22 GLN C C 13 175.900 . . 1 . 102 . . 22 GLN C . 18890 1 103 . 1 1 22 22 GLN CA C 13 56.100 . . 1 . 103 . . 22 GLN CA . 18890 1 104 . 1 1 22 22 GLN CB C 13 29.300 . . 1 . 104 . . 22 GLN CB . 18890 1 105 . 1 1 22 22 GLN N N 15 120.540 . . 1 . 105 . . 22 GLN N . 18890 1 106 . 1 1 23 23 LEU H H 1 7.956 0.0 . 1 . 106 . . 23 LEU H . 18890 1 107 . 1 1 23 23 LEU C C 13 177.000 . . 1 . 107 . . 23 LEU C . 18890 1 108 . 1 1 23 23 LEU CA C 13 55.400 . . 1 . 108 . . 23 LEU CA . 18890 1 109 . 1 1 23 23 LEU CB C 13 42.300 . . 1 . 109 . . 23 LEU CB . 18890 1 110 . 1 1 23 23 LEU N N 15 122.445 . . 1 . 110 . . 23 LEU N . 18890 1 111 . 1 1 24 24 TYR H H 1 7.961 . . 1 . 111 . . 24 TYR H . 18890 1 112 . 1 1 24 24 TYR C C 13 175.200 . . 1 . 112 . . 24 TYR C . 18890 1 113 . 1 1 24 24 TYR CA C 13 57.800 . . 1 . 113 . . 24 TYR CA . 18890 1 114 . 1 1 24 24 TYR CB C 13 38.600 . . 1 . 114 . . 24 TYR CB . 18890 1 115 . 1 1 24 24 TYR N N 15 121.464 . . 1 . 115 . . 24 TYR N . 18890 1 116 . 1 1 25 25 GLN H H 1 7.954 0.0 . 1 . 116 . . 25 GLN H . 18890 1 117 . 1 1 25 25 GLN C C 13 175.200 . . 1 . 117 . . 25 GLN C . 18890 1 118 . 1 1 25 25 GLN CA C 13 53.200 . . 1 . 118 . . 25 GLN CA . 18890 1 119 . 1 1 25 25 GLN CB C 13 29.400 . . 1 . 119 . . 25 GLN CB . 18890 1 120 . 1 1 25 25 GLN N N 15 124.755 . . 1 . 120 . . 25 GLN N . 18890 1 121 . 1 1 26 26 PRO C C 13 176.900 . . 1 . 121 . . 26 PRO C . 18890 1 122 . 1 1 26 26 PRO CA C 13 63.100 . . 1 . 122 . . 26 PRO CA . 18890 1 123 . 1 1 26 26 PRO CB C 13 32.100 . . 1 . 123 . . 26 PRO CB . 18890 1 124 . 1 1 27 27 LEU H H 1 8.181 . . 1 . 124 . . 27 LEU H . 18890 1 125 . 1 1 27 27 LEU C C 13 177.600 . . 1 . 125 . . 27 LEU C . 18890 1 126 . 1 1 27 27 LEU CA C 13 55.400 . . 1 . 126 . . 27 LEU CA . 18890 1 127 . 1 1 27 27 LEU CB C 13 42.200 . . 1 . 127 . . 27 LEU CB . 18890 1 128 . 1 1 27 27 LEU N N 15 122.552 0.0 . 1 . 128 . . 27 LEU N . 18890 1 129 . 1 1 28 28 LYS H H 1 8.112 . . 1 . 129 . . 28 LYS H . 18890 1 130 . 1 1 28 28 LYS C C 13 176.300 . . 1 . 130 . . 28 LYS C . 18890 1 131 . 1 1 28 28 LYS CA C 13 56.500 . . 1 . 131 . . 28 LYS CA . 18890 1 132 . 1 1 28 28 LYS CB C 13 33.100 . . 1 . 132 . . 28 LYS CB . 18890 1 133 . 1 1 28 28 LYS N N 15 122.447 . . 1 . 133 . . 28 LYS N . 18890 1 134 . 1 1 29 29 ASP H H 1 8.201 . . 1 . 134 . . 29 ASP H . 18890 1 135 . 1 1 29 29 ASP C C 13 175.900 . . 1 . 135 . . 29 ASP C . 18890 1 136 . 1 1 29 29 ASP CA C 13 54.300 . . 1 . 136 . . 29 ASP CA . 18890 1 137 . 1 1 29 29 ASP CB C 13 40.500 . . 1 . 137 . . 29 ASP CB . 18890 1 138 . 1 1 29 29 ASP N N 15 121.402 . . 1 . 138 . . 29 ASP N . 18890 1 139 . 1 1 30 30 ARG H H 1 8.077 . . 1 . 139 . . 30 ARG H . 18890 1 140 . 1 1 30 30 ARG C C 13 176.400 . . 1 . 140 . . 30 ARG C . 18890 1 141 . 1 1 30 30 ARG CA C 13 56.300 . . 1 . 141 . . 30 ARG CA . 18890 1 142 . 1 1 30 30 ARG CB C 13 30.800 . . 1 . 142 . . 30 ARG CB . 18890 1 143 . 1 1 30 30 ARG N N 15 121.329 . . 1 . 143 . . 30 ARG N . 18890 1 144 . 1 1 31 31 GLU H H 1 8.348 . . 1 . 144 . . 31 GLU H . 18890 1 145 . 1 1 31 31 GLU C C 13 176.200 . . 1 . 145 . . 31 GLU C . 18890 1 146 . 1 1 31 31 GLU CA C 13 56.400 . . 1 . 146 . . 31 GLU CA . 18890 1 147 . 1 1 31 31 GLU CB C 13 29.500 . . 1 . 147 . . 31 GLU CB . 18890 1 148 . 1 1 31 31 GLU N N 15 122.089 0.0 . 1 . 148 . . 31 GLU N . 18890 1 149 . 1 1 32 32 ASP H H 1 8.262 . . 1 . 149 . . 32 ASP H . 18890 1 150 . 1 1 32 32 ASP C C 13 176.200 . . 1 . 150 . . 32 ASP C . 18890 1 151 . 1 1 32 32 ASP CA C 13 54.200 . . 1 . 151 . . 32 ASP CA . 18890 1 152 . 1 1 32 32 ASP CB C 13 40.700 . . 1 . 152 . . 32 ASP CB . 18890 1 153 . 1 1 32 32 ASP N N 15 121.415 . . 1 . 153 . . 32 ASP N . 18890 1 154 . 1 1 33 33 ASP H H 1 8.173 . . 1 . 154 . . 33 ASP H . 18890 1 155 . 1 1 33 33 ASP C C 13 176.800 . . 1 . 155 . . 33 ASP C . 18890 1 156 . 1 1 33 33 ASP CA C 13 54.400 . . 1 . 156 . . 33 ASP CA . 18890 1 157 . 1 1 33 33 ASP CB C 13 40.700 . . 1 . 157 . . 33 ASP CB . 18890 1 158 . 1 1 33 33 ASP N N 15 121.530 . . 1 . 158 . . 33 ASP N . 18890 1 159 . 1 1 34 34 GLN H H 1 8.265 . . 1 . 159 . . 34 GLN H . 18890 1 160 . 1 1 34 34 GLN C C 13 176.400 . . 1 . 160 . . 34 GLN C . 18890 1 161 . 1 1 34 34 GLN CA C 13 57.100 . . 1 . 161 . . 34 GLN CA . 18890 1 162 . 1 1 34 34 GLN CB C 13 28.800 . . 1 . 162 . . 34 GLN CB . 18890 1 163 . 1 1 34 34 GLN N N 15 120.670 0.0 . 1 . 163 . . 34 GLN N . 18890 1 164 . 1 1 35 35 TYR H H 1 7.980 0.0 . 1 . 164 . . 35 TYR H . 18890 1 165 . 1 1 35 35 TYR C C 13 176.300 . . 1 . 165 . . 35 TYR C . 18890 1 166 . 1 1 35 35 TYR CA C 13 58.400 . . 1 . 166 . . 35 TYR CA . 18890 1 167 . 1 1 35 35 TYR CB C 13 38.400 . . 1 . 167 . . 35 TYR CB . 18890 1 168 . 1 1 35 35 TYR N N 15 119.993 . . 1 . 168 . . 35 TYR N . 18890 1 169 . 1 1 36 36 SER H H 1 7.937 . . 1 . 169 . . 36 SER H . 18890 1 170 . 1 1 36 36 SER C C 13 174.800 . . 1 . 170 . . 36 SER C . 18890 1 171 . 1 1 36 36 SER CA C 13 59.100 . . 1 . 171 . . 36 SER CA . 18890 1 172 . 1 1 36 36 SER CB C 13 63.500 . . 1 . 172 . . 36 SER CB . 18890 1 173 . 1 1 36 36 SER N N 15 116.346 . . 1 . 173 . . 36 SER N . 18890 1 174 . 1 1 37 37 HIS H H 1 8.248 . . 1 . 174 . . 37 HIS H . 18890 1 175 . 1 1 37 37 HIS C C 13 174.500 . . 1 . 175 . . 37 HIS C . 18890 1 176 . 1 1 37 37 HIS CA C 13 55.500 . . 1 . 176 . . 37 HIS CA . 18890 1 177 . 1 1 37 37 HIS CB C 13 28.600 . . 1 . 177 . . 37 HIS CB . 18890 1 178 . 1 1 37 37 HIS N N 15 120.403 . . 1 . 178 . . 37 HIS N . 18890 1 179 . 1 1 38 38 LEU H H 1 7.992 . . 1 . 179 . . 38 LEU H . 18890 1 180 . 1 1 38 38 LEU C C 13 177.400 . . 1 . 180 . . 38 LEU C . 18890 1 181 . 1 1 38 38 LEU CA C 13 55.500 . . 1 . 181 . . 38 LEU CA . 18890 1 182 . 1 1 38 38 LEU CB C 13 42.300 . . 1 . 182 . . 38 LEU CB . 18890 1 183 . 1 1 38 38 LEU N N 15 122.868 0.0 . 1 . 183 . . 38 LEU N . 18890 1 184 . 1 1 39 39 GLN H H 1 8.263 . . 1 . 184 . . 39 GLN H . 18890 1 185 . 1 1 39 39 GLN C C 13 176.600 . . 1 . 185 . . 39 GLN C . 18890 1 186 . 1 1 39 39 GLN CA C 13 56.000 . . 1 . 186 . . 39 GLN CA . 18890 1 187 . 1 1 39 39 GLN CB C 13 29.400 . . 1 . 187 . . 39 GLN CB . 18890 1 188 . 1 1 39 39 GLN N N 15 121.234 0.0 . 1 . 188 . . 39 GLN N . 18890 1 189 . 1 1 40 40 GLY H H 1 8.306 . . 1 . 189 . . 40 GLY H . 18890 1 190 . 1 1 40 40 GLY C C 13 174.200 . . 1 . 190 . . 40 GLY C . 18890 1 191 . 1 1 40 40 GLY CA C 13 45.600 . . 1 . 191 . . 40 GLY CA . 18890 1 192 . 1 1 40 40 GLY N N 15 110.416 0.0 . 1 . 192 . . 40 GLY N . 18890 1 193 . 1 1 41 41 ASN H H 1 8.246 0.0 . 1 . 193 . . 41 ASN H . 18890 1 194 . 1 1 41 41 ASN C C 13 175.400 . . 1 . 194 . . 41 ASN C . 18890 1 195 . 1 1 41 41 ASN CA C 13 53.400 . . 1 . 195 . . 41 ASN CA . 18890 1 196 . 1 1 41 41 ASN CB C 13 38.700 . . 1 . 196 . . 41 ASN CB . 18890 1 197 . 1 1 41 41 ASN N N 15 119.480 0.0 . 1 . 197 . . 41 ASN N . 18890 1 198 . 1 1 42 42 GLN H H 1 8.250 0.0 . 1 . 198 . . 42 GLN H . 18890 1 199 . 1 1 42 42 GLN C C 13 175.800 . . 1 . 199 . . 42 GLN C . 18890 1 200 . 1 1 42 42 GLN CA C 13 56.000 . . 1 . 200 . . 42 GLN CA . 18890 1 201 . 1 1 42 42 GLN CB C 13 29.300 . . 1 . 201 . . 42 GLN CB . 18890 1 202 . 1 1 42 42 GLN N N 15 120.896 . . 1 . 202 . . 42 GLN N . 18890 1 203 . 1 1 43 43 LEU H H 1 8.058 . . 1 . 203 . . 43 LEU H . 18890 1 204 . 1 1 43 43 LEU C C 13 177.000 . . 1 . 204 . . 43 LEU C . 18890 1 205 . 1 1 43 43 LEU CA C 13 55.300 . . 1 . 205 . . 43 LEU CA . 18890 1 206 . 1 1 43 43 LEU CB C 13 42.300 . . 1 . 206 . . 43 LEU CB . 18890 1 207 . 1 1 43 43 LEU N N 15 123.400 0.0 . 1 . 207 . . 43 LEU N . 18890 1 208 . 1 1 44 44 ARG H H 1 8.142 . . 1 . 208 . . 44 ARG H . 18890 1 209 . 1 1 44 44 ARG C C 13 175.900 . . 1 . 209 . . 44 ARG C . 18890 1 210 . 1 1 44 44 ARG CA C 13 55.900 . . 1 . 210 . . 44 ARG CA . 18890 1 211 . 1 1 44 44 ARG CB C 13 30.800 . . 1 . 211 . . 44 ARG CB . 18890 1 212 . 1 1 44 44 ARG N N 15 122.910 0.0 . 1 . 212 . . 44 ARG N . 18890 1 213 . 1 1 45 45 ARG H H 1 8.324 . . 1 . 213 . . 45 ARG H . 18890 1 214 . 1 1 45 45 ARG C C 13 175.100 . . 1 . 214 . . 45 ARG C . 18890 1 215 . 1 1 45 45 ARG CA C 13 55.900 . . 1 . 215 . . 45 ARG CA . 18890 1 216 . 1 1 45 45 ARG CB C 13 31.000 . . 1 . 216 . . 45 ARG CB . 18890 1 217 . 1 1 45 45 ARG N N 15 124.048 . . 1 . 217 . . 45 ARG N . 18890 1 218 . 1 1 46 46 ASN H H 1 7.971 . . 1 . 218 . . 46 ASN H . 18890 1 219 . 1 1 46 46 ASN C C 13 175.200 . . 1 . 219 . . 46 ASN C . 18890 1 220 . 1 1 46 46 ASN CA C 13 54.700 . . 1 . 220 . . 46 ASN CA . 18890 1 221 . 1 1 46 46 ASN CB C 13 40.200 . . 1 . 221 . . 46 ASN CB . 18890 1 222 . 1 1 46 46 ASN N N 15 125.842 . . 1 . 222 . . 46 ASN N . 18890 1 stop_ save_