data_18884 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18884 _Entry.Title ; CD79b cytosolic domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-12-07 _Entry.Accession_date 2012-12-07 _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 . _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 . . . 18884 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' . 18884 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18884 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 145 18884 '15N chemical shifts' 48 18884 '1H chemical shifts' 48 18884 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 2012-12-07 original author . 18884 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18884 _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 . . . 18884 1 2 Maxim Mayzel . . . 18884 1 3 Maria Saline . . . 18884 1 4 Anders Pedersen . . . 18884 1 5 Bernhard Brutscher . . . 18884 1 6 Goran Karlsson . . . 18884 1 7 Vladislav Orekhov . . . 18884 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID IDP 18884 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18884 _Assembly.ID 1 _Assembly.Name CD79b _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 5702.0248 _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 CD79b 1 $CD79b A . yes 'intrinsically disordered' no no . . . 18884 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Initiation of the signal transduction cascade activated by the B-cell antigen receptor complex' 18884 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CD79b _Entity.Sf_category entity _Entity.Sf_framecode CD79b _Entity.Entry_ID 18884 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CD79b _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 ; SLLDKDDSKAGMEEDHTYEG LDIDQTATYEDIVTLRTGEV KWSVGEHPGQE ; _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 51 _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 5702.0248 _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 P40259 . CD79b . . . . . . . . . . . . . . 18884 1 2 no BMRB 19650 . CD79b_cyt . . . . . 100.00 51 100.00 100.00 4.03e-27 . . . . 18884 1 3 no BMRB 19651 . CD79b_cyt . . . . . 100.00 51 100.00 100.00 4.03e-27 . . . . 18884 1 4 no DBJ BAA25652 . "B29/Ig-beta/CD79b [Rattus norvegicus]" . . . . . 98.04 228 98.00 100.00 2.95e-25 . . . . 18884 1 5 no DBJ BAD96674 . "CD79B antigen isoform 1 precursor variant [Homo sapiens]" . . . . . 98.04 230 100.00 100.00 2.09e-26 . . . . 18884 1 6 no DBJ BAD96930 . "CD79B antigen isoform 1 precursor variant [Homo sapiens]" . . . . . 98.04 230 100.00 100.00 2.09e-26 . . . . 18884 1 7 no DBJ BAG36353 . "unnamed protein product [Homo sapiens]" . . . . . 98.04 229 98.00 98.00 2.23e-25 . . . . 18884 1 8 no EMBL CAA58522 . "Ig-beta, variant [Homo sapiens]" . . . . . 98.04 125 100.00 100.00 6.30e-27 . . . . 18884 1 9 no GB AAA58387 . "extracellular domain [Homo sapiens]" . . . . . 98.04 229 100.00 100.00 1.90e-26 . . . . 18884 1 10 no GB AAA64459 . "cell surface glycoprotein [Homo sapiens]" . . . . . 98.04 229 100.00 100.00 2.30e-26 . . . . 18884 1 11 no GB AAA72424 . "unnamed protein product [Homo sapiens]" . . . . . 98.04 229 100.00 100.00 2.30e-26 . . . . 18884 1 12 no GB AAB24822 . "membrane immunoglobulin beta chain [Homo sapiens]" . . . . . 98.04 229 100.00 100.00 1.14e-26 . . . . 18884 1 13 no GB AAC60654 . "CD79b, partial [Homo sapiens]" . . . . . 98.04 125 100.00 100.00 6.30e-27 . . . . 18884 1 14 no REF NP_000617 . "B-cell antigen receptor complex-associated protein beta chain isoform 1 precursor [Homo sapiens]" . . . . . 98.04 229 100.00 100.00 2.30e-26 . . . . 18884 1 15 no REF NP_001035022 . "B-cell antigen receptor complex-associated protein beta chain isoform 3 precursor [Homo sapiens]" . . . . . 98.04 230 100.00 100.00 2.09e-26 . . . . 18884 1 16 no REF NP_001230841 . "B-cell antigen receptor complex-associated protein beta chain precursor [Sus scrofa]" . . . . . 96.08 228 97.96 97.96 2.28e-24 . . . . 18884 1 17 no REF NP_001248454 . "B-cell antigen receptor complex-associated protein beta chain precursor [Macaca mulatta]" . . . . . 98.04 231 100.00 100.00 5.15e-26 . . . . 18884 1 18 no REF NP_067613 . "B-cell antigen receptor complex-associated protein beta chain isoform 2 precursor [Homo sapiens]" . . . . . 98.04 125 100.00 100.00 6.30e-27 . . . . 18884 1 19 no SP P40259 . "RecName: Full=B-cell antigen receptor complex-associated protein beta chain; AltName: Full=B-cell-specific glycoprotein B29; Al" . . . . . 98.04 229 100.00 100.00 2.30e-26 . . . . 18884 1 20 no TPG DAA18410 . "TPA: CD79B antigen-like [Bos taurus]" . . . . . 98.04 229 100.00 100.00 1.61e-25 . . . . 18884 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 . 18884 1 2 . LEU . 18884 1 3 . LEU . 18884 1 4 . ASP . 18884 1 5 . LYS . 18884 1 6 . ASP . 18884 1 7 . ASP . 18884 1 8 . SER . 18884 1 9 . LYS . 18884 1 10 . ALA . 18884 1 11 . GLY . 18884 1 12 . MET . 18884 1 13 . GLU . 18884 1 14 . GLU . 18884 1 15 . ASP . 18884 1 16 . HIS . 18884 1 17 . THR . 18884 1 18 . TYR . 18884 1 19 . GLU . 18884 1 20 . GLY . 18884 1 21 . LEU . 18884 1 22 . ASP . 18884 1 23 . ILE . 18884 1 24 . ASP . 18884 1 25 . GLN . 18884 1 26 . THR . 18884 1 27 . ALA . 18884 1 28 . THR . 18884 1 29 . TYR . 18884 1 30 . GLU . 18884 1 31 . ASP . 18884 1 32 . ILE . 18884 1 33 . VAL . 18884 1 34 . THR . 18884 1 35 . LEU . 18884 1 36 . ARG . 18884 1 37 . THR . 18884 1 38 . GLY . 18884 1 39 . GLU . 18884 1 40 . VAL . 18884 1 41 . LYS . 18884 1 42 . TRP . 18884 1 43 . SER . 18884 1 44 . VAL . 18884 1 45 . GLY . 18884 1 46 . GLU . 18884 1 47 . HIS . 18884 1 48 . PRO . 18884 1 49 . GLY . 18884 1 50 . GLN . 18884 1 51 . GLU . 18884 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 18884 1 . LEU 2 2 18884 1 . LEU 3 3 18884 1 . ASP 4 4 18884 1 . LYS 5 5 18884 1 . ASP 6 6 18884 1 . ASP 7 7 18884 1 . SER 8 8 18884 1 . LYS 9 9 18884 1 . ALA 10 10 18884 1 . GLY 11 11 18884 1 . MET 12 12 18884 1 . GLU 13 13 18884 1 . GLU 14 14 18884 1 . ASP 15 15 18884 1 . HIS 16 16 18884 1 . THR 17 17 18884 1 . TYR 18 18 18884 1 . GLU 19 19 18884 1 . GLY 20 20 18884 1 . LEU 21 21 18884 1 . ASP 22 22 18884 1 . ILE 23 23 18884 1 . ASP 24 24 18884 1 . GLN 25 25 18884 1 . THR 26 26 18884 1 . ALA 27 27 18884 1 . THR 28 28 18884 1 . TYR 29 29 18884 1 . GLU 30 30 18884 1 . ASP 31 31 18884 1 . ILE 32 32 18884 1 . VAL 33 33 18884 1 . THR 34 34 18884 1 . LEU 35 35 18884 1 . ARG 36 36 18884 1 . THR 37 37 18884 1 . GLY 38 38 18884 1 . GLU 39 39 18884 1 . VAL 40 40 18884 1 . LYS 41 41 18884 1 . TRP 42 42 18884 1 . SER 43 43 18884 1 . VAL 44 44 18884 1 . GLY 45 45 18884 1 . GLU 46 46 18884 1 . HIS 47 47 18884 1 . PRO 48 48 18884 1 . GLY 49 49 18884 1 . GLN 50 50 18884 1 . GLU 51 51 18884 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 18884 _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 $CD79b . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . B-cells . . B-Cell . . . . . . . . CD79B . 'cytosolic domain UniProt ID P40259' . . 18884 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 18884 _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 $CD79b . 'cell free synthesis' 'Wheat germ - cell freeE. coli - cell free' 'batch cell-free' . . . . . . . . . . . . . . . . . . . . pEXP5-NT . . . 'E. coli S12 extract' . . 18884 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Native _Sample.Sf_category sample _Sample.Sf_framecode Native _Sample.Entry_ID 18884 _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 CD79b '[U-100% 13C; U-100% 15N]' . . 1 $CD79b . . 0.1 . . mM . . . . 18884 1 2 DTT 'natural abundance' . . . . . . 2.0 . . mM . . . . 18884 1 3 EDTA 'natural abundance' . . . . . . 1.0 . . mM . . . . 18884 1 4 'potassiup phosphate' 'natural abundance' . . . . . . 20.0 . . mM . . . . 18884 1 5 azide 'natural abundance' . . . . . . 0.02 . . % . . . . 18884 1 6 'Complete EDTA-free' 'natural abundance' . . . . . . 1 . . x . . . . 18884 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18884 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18884 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 18884 _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 18884 1 pH 6.800 . pH 18884 1 pressure 1.000 . atm 18884 1 temperature 298.000 . K 18884 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 18884 _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' . . 18884 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Automatic assignment' 18884 1 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 18884 _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 18884 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18884 2 stop_ save_ save_MDDNMR _Software.Sf_category software _Software.Sf_framecode MDDNMR _Software.Entry_ID 18884 _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 18884 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum processing' 18884 3 stop_ save_ save_TANSY _Software.Sf_category software _Software.Sf_framecode TANSY _Software.Entry_ID 18884 _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' . . 18884 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectra processing & analysis' 18884 4 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 18884 _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' . . 18884 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum processing' 18884 5 stop_ save_ save_Muti_dimensional_decomposition _Method.Sf_category method _Method.Sf_framecode Muti_dimensional_decomposition _Method.Entry_ID 18884 _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 18884 _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_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18884 _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 18884 _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 Varian UnityInova . 600 . . . 18884 1 stop_ save_ save_600_Cold _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode 600_Cold _NMR_spectrometer_probe.Entry_ID 18884 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer Varian _NMR_spectrometer_probe.Model . _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter . _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 18884 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 18884 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $Native isotropic . . 1 $1 . . . 1 $spectrometer_1 1 $600_Cold . . . . . . . . . . . . . . 18884 1 2 '3D HN(CA)CO' no . . . . . . . . . . 1 $Native isotropic . . 1 $1 . . . 1 $spectrometer_1 1 $600_Cold . . . . . . . . . . . . . . 18884 1 3 '3D HNCA' no . . . . . . . . . . 1 $Native isotropic . . 1 $1 . . . 1 $spectrometer_1 1 $600_Cold . . . . . . . . . . . . . . 18884 1 4 '3D HNCACB' no . . . . . . . . . . 1 $Native isotropic . . 1 $1 . . . 1 $spectrometer_1 1 $600_Cold . . . . . . . . . . . . . . 18884 1 5 '3D HNCO' no . . . . . . . . . . 1 $Native isotropic . . 1 $1 . . . 1 $spectrometer_1 1 $600_Cold . . . . . . . . . . . . . . 18884 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $Native isotropic . . 1 $1 . . . 1 $spectrometer_1 1 $600_Cold . . . . . . . . . . . . . . 18884 1 7 '3D HN(CO)CACB' no . . . . . . . . . . 1 $Native isotropic . . 1 $1 . . . 1 $spectrometer_1 1 $600_Cold . . . . . . . . . . . . . . 18884 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 18884 _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 . . . . . . . . . 18884 1 H 1 water protons . . . . ppm 4.755 internal direct 1.0 . . . . . . . . . 18884 1 N 15 water protons . . . . ppm 4.755 internal indirect 0.101329118 . . . . . . . . . 18884 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 18884 _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 '2D 1H-15N HSQC/HMQC' 1 $Native isotropic 18884 1 2 '3D HN(CA)CO' 1 $Native isotropic 18884 1 3 '3D HNCA' 1 $Native isotropic 18884 1 4 '3D HNCACB' 1 $Native isotropic 18884 1 5 '3D HNCO' 1 $Native isotropic 18884 1 6 '3D HN(CO)CA' 1 $Native isotropic 18884 1 7 '3D HN(CO)CACB' 1 $Native isotropic 18884 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 2 2 LEU C C 13 177.319 0.0 . 1 . 1 . . 2 LEU C . 18884 1 2 . 1 1 2 2 LEU CA C 13 56.000 0.0 . 1 . 2 . . 2 LEU CA . 18884 1 3 . 1 1 2 2 LEU CB C 13 42.200 0.0 . 1 . 3 . . 2 LEU CB . 18884 1 4 . 1 1 3 3 LEU H H 1 8.110 0.001 . 1 . 4 . . 3 LEU H . 18884 1 5 . 1 1 3 3 LEU C C 13 177.028 0.0 . 1 . 5 . . 3 LEU C . 18884 1 6 . 1 1 3 3 LEU CA C 13 55.208 0.012 . 1 . 6 . . 3 LEU CA . 18884 1 7 . 1 1 3 3 LEU CB C 13 42.214 0.01 . 1 . 7 . . 3 LEU CB . 18884 1 8 . 1 1 3 3 LEU N N 15 121.886 0.059 . 1 . 8 . . 3 LEU N . 18884 1 9 . 1 1 4 4 ASP H H 1 7.959 0.008 . 1 . 9 . . 4 ASP H . 18884 1 10 . 1 1 4 4 ASP C C 13 176.098 0.009 . 1 . 10 . . 4 ASP C . 18884 1 11 . 1 1 4 4 ASP CA C 13 55.200 0.0 . 1 . 11 . . 4 ASP CA . 18884 1 12 . 1 1 4 4 ASP CB C 13 41.317 0.033 . 1 . 12 . . 4 ASP CB . 18884 1 13 . 1 1 4 4 ASP N N 15 121.452 0.053 . 1 . 13 . . 4 ASP N . 18884 1 14 . 1 1 5 5 LYS H H 1 8.065 0.0 . 1 . 14 . . 5 LYS H . 18884 1 15 . 1 1 5 5 LYS C C 13 176.166 0.0 . 1 . 15 . . 5 LYS C . 18884 1 16 . 1 1 5 5 LYS CA C 13 56.400 0.0 . 1 . 16 . . 5 LYS CA . 18884 1 17 . 1 1 5 5 LYS CB C 13 33.000 0.0 . 1 . 17 . . 5 LYS CB . 18884 1 18 . 1 1 5 5 LYS N N 15 121.908 0.001 . 1 . 18 . . 5 LYS N . 18884 1 19 . 1 1 6 6 ASP H H 1 8.270 0.0 . 1 . 19 . . 6 ASP H . 18884 1 20 . 1 1 6 6 ASP C C 13 176.148 0.001 . 1 . 20 . . 6 ASP C . 18884 1 21 . 1 1 6 6 ASP CA C 13 54.300 0.0 . 1 . 21 . . 6 ASP CA . 18884 1 22 . 1 1 6 6 ASP CB C 13 41.200 . . 1 . 22 . . 6 ASP CB . 18884 1 23 . 1 1 6 6 ASP N N 15 122.216 0.001 . 1 . 23 . . 6 ASP N . 18884 1 24 . 1 1 7 7 ASP H H 1 8.219 0.001 . 1 . 24 . . 7 ASP H . 18884 1 25 . 1 1 7 7 ASP C C 13 176.785 0.0 . 1 . 25 . . 7 ASP C . 18884 1 26 . 1 1 7 7 ASP CA C 13 54.400 0.0 . 1 . 26 . . 7 ASP CA . 18884 1 27 . 1 1 7 7 ASP CB C 13 41.100 . . 1 . 27 . . 7 ASP CB . 18884 1 28 . 1 1 7 7 ASP N N 15 122.889 0.011 . 1 . 28 . . 7 ASP N . 18884 1 29 . 1 1 8 8 SER H H 1 8.250 0.0 . 1 . 29 . . 8 SER H . 18884 1 30 . 1 1 8 8 SER C C 13 174.974 0.001 . 1 . 30 . . 8 SER C . 18884 1 31 . 1 1 8 8 SER CA C 13 59.392 0.011 . 1 . 31 . . 8 SER CA . 18884 1 32 . 1 1 8 8 SER CB C 13 63.600 0.0 . 1 . 32 . . 8 SER CB . 18884 1 33 . 1 1 8 8 SER N N 15 117.273 0.009 . 1 . 33 . . 8 SER N . 18884 1 34 . 1 1 9 9 LYS H H 1 8.103 0.008 . 1 . 34 . . 9 LYS H . 18884 1 35 . 1 1 9 9 LYS C C 13 176.416 0.0 . 1 . 35 . . 9 LYS C . 18884 1 36 . 1 1 9 9 LYS CA C 13 56.100 0.0 . 1 . 36 . . 9 LYS CA . 18884 1 37 . 1 1 9 9 LYS CB C 13 32.600 0.0 . 1 . 37 . . 9 LYS CB . 18884 1 38 . 1 1 9 9 LYS N N 15 123.292 0.023 . 1 . 38 . . 9 LYS N . 18884 1 39 . 1 1 10 10 ALA H H 1 8.010 0.003 . 1 . 39 . . 10 ALA H . 18884 1 40 . 1 1 10 10 ALA C C 13 178.386 0.0 . 1 . 40 . . 10 ALA C . 18884 1 41 . 1 1 10 10 ALA CA C 13 52.899 0.002 . 1 . 41 . . 10 ALA CA . 18884 1 42 . 1 1 10 10 ALA CB C 13 19.184 0.014 . 1 . 42 . . 10 ALA CB . 18884 1 43 . 1 1 10 10 ALA N N 15 125.342 0.029 . 1 . 43 . . 10 ALA N . 18884 1 44 . 1 1 11 11 GLY H H 1 8.347 0.007 . 1 . 44 . . 11 GLY H . 18884 1 45 . 1 1 11 11 GLY C C 13 174.364 0.001 . 1 . 45 . . 11 GLY C . 18884 1 46 . 1 1 11 11 GLY CA C 13 45.419 0.027 . 1 . 46 . . 11 GLY CA . 18884 1 47 . 1 1 11 11 GLY N N 15 109.219 0.024 . 1 . 47 . . 11 GLY N . 18884 1 48 . 1 1 12 12 MET H H 1 8.023 0.0 . 1 . 48 . . 12 MET H . 18884 1 49 . 1 1 12 12 MET C C 13 176.315 0.0 . 1 . 49 . . 12 MET C . 18884 1 50 . 1 1 12 12 MET CA C 13 55.500 0.0 . 1 . 50 . . 12 MET CA . 18884 1 51 . 1 1 12 12 MET CB C 13 33.000 0.0 . 1 . 51 . . 12 MET CB . 18884 1 52 . 1 1 12 12 MET N N 15 120.286 0.0 . 1 . 52 . . 12 MET N . 18884 1 53 . 1 1 13 13 GLU H H 1 8.432 0.004 . 1 . 53 . . 13 GLU H . 18884 1 54 . 1 1 13 13 GLU C C 13 176.500 0.0 . 1 . 54 . . 13 GLU C . 18884 1 55 . 1 1 13 13 GLU CA C 13 56.800 0.0 . 1 . 55 . . 13 GLU CA . 18884 1 56 . 1 1 13 13 GLU CB C 13 30.200 0.0 . 1 . 56 . . 13 GLU CB . 18884 1 57 . 1 1 13 13 GLU N N 15 122.671 0.001 . 1 . 57 . . 13 GLU N . 18884 1 58 . 1 1 14 14 GLU H H 1 8.299 0.001 . 1 . 58 . . 14 GLU H . 18884 1 59 . 1 1 14 14 GLU C C 13 175.816 0.0 . 1 . 59 . . 14 GLU C . 18884 1 60 . 1 1 14 14 GLU CA C 13 56.209 0.013 . 1 . 60 . . 14 GLU CA . 18884 1 61 . 1 1 14 14 GLU CB C 13 30.400 0.0 . 1 . 61 . . 14 GLU CB . 18884 1 62 . 1 1 14 14 GLU N N 15 122.504 0.004 . 1 . 62 . . 14 GLU N . 18884 1 63 . 1 1 15 15 ASP H H 1 8.232 0.001 . 1 . 63 . . 15 ASP H . 18884 1 64 . 1 1 15 15 ASP C C 13 176.138 0.001 . 1 . 64 . . 15 ASP C . 18884 1 65 . 1 1 15 15 ASP CA C 13 54.300 0.0 . 1 . 65 . . 15 ASP CA . 18884 1 66 . 1 1 15 15 ASP CB C 13 41.300 . . 1 . 66 . . 15 ASP CB . 18884 1 67 . 1 1 15 15 ASP N N 15 122.035 0.007 . 1 . 67 . . 15 ASP N . 18884 1 68 . 1 1 16 16 HIS H H 1 8.401 0.001 . 1 . 68 . . 16 HIS H . 18884 1 69 . 1 1 16 16 HIS C C 13 174.731 0.001 . 1 . 69 . . 16 HIS C . 18884 1 70 . 1 1 16 16 HIS CA C 13 55.208 0.012 . 1 . 70 . . 16 HIS CA . 18884 1 71 . 1 1 16 16 HIS CB C 13 29.098 0.003 . 1 . 71 . . 16 HIS CB . 18884 1 72 . 1 1 16 16 HIS N N 15 120.899 0.019 . 1 . 72 . . 16 HIS N . 18884 1 73 . 1 1 17 17 THR H H 1 8.175 0.0 . 1 . 73 . . 17 THR H . 18884 1 74 . 1 1 17 17 THR C C 13 174.397 0.0 . 1 . 74 . . 17 THR C . 18884 1 75 . 1 1 17 17 THR CA C 13 62.965 0.025 . 1 . 75 . . 17 THR CA . 18884 1 76 . 1 1 17 17 THR CB C 13 69.600 . . 1 . 76 . . 17 THR CB . 18884 1 77 . 1 1 17 17 THR N N 15 116.829 0.001 . 1 . 77 . . 17 THR N . 18884 1 78 . 1 1 18 18 TYR H H 1 8.200 0.004 . 1 . 78 . . 18 TYR H . 18884 1 79 . 1 1 18 18 TYR C C 13 175.668 0.0 . 1 . 79 . . 18 TYR C . 18884 1 80 . 1 1 18 18 TYR CA C 13 57.921 0.02 . 1 . 80 . . 18 TYR CA . 18884 1 81 . 1 1 18 18 TYR CB C 13 38.483 0.013 . 1 . 81 . . 18 TYR CB . 18884 1 82 . 1 1 18 18 TYR N N 15 122.826 0.012 . 1 . 82 . . 18 TYR N . 18884 1 83 . 1 1 19 19 GLU H H 1 8.138 0.007 . 1 . 83 . . 19 GLU H . 18884 1 84 . 1 1 19 19 GLU C C 13 176.570 0.0 . 1 . 84 . . 19 GLU C . 18884 1 85 . 1 1 19 19 GLU CA C 13 56.616 0.023 . 1 . 85 . . 19 GLU CA . 18884 1 86 . 1 1 19 19 GLU CB C 13 30.417 0.024 . 1 . 86 . . 19 GLU CB . 18884 1 87 . 1 1 19 19 GLU N N 15 123.853 0.003 . 1 . 87 . . 19 GLU N . 18884 1 88 . 1 1 20 20 GLY H H 1 7.891 0.006 . 1 . 88 . . 20 GLY H . 18884 1 89 . 1 1 20 20 GLY C C 13 173.884 0.0 . 1 . 89 . . 20 GLY C . 18884 1 90 . 1 1 20 20 GLY CA C 13 45.412 0.022 . 1 . 90 . . 20 GLY CA . 18884 1 91 . 1 1 20 20 GLY N N 15 110.128 0.013 . 1 . 91 . . 20 GLY N . 18884 1 92 . 1 1 21 21 LEU H H 1 7.906 0.0 . 1 . 92 . . 21 LEU H . 18884 1 93 . 1 1 21 21 LEU C C 13 177.039 0.001 . 1 . 93 . . 21 LEU C . 18884 1 94 . 1 1 21 21 LEU CA C 13 55.000 0.0 . 1 . 94 . . 21 LEU CA . 18884 1 95 . 1 1 21 21 LEU CB C 13 42.715 0.021 . 1 . 95 . . 21 LEU CB . 18884 1 96 . 1 1 21 21 LEU N N 15 121.785 0.001 . 1 . 96 . . 21 LEU N . 18884 1 97 . 1 1 22 22 ASP H H 1 8.347 0.001 . 1 . 97 . . 22 ASP H . 18884 1 98 . 1 1 22 22 ASP C C 13 176.246 0.001 . 1 . 98 . . 22 ASP C . 18884 1 99 . 1 1 22 22 ASP CA C 13 54.100 . . 1 . 99 . . 22 ASP CA . 18884 1 100 . 1 1 22 22 ASP CB C 13 40.800 . . 1 . 100 . . 22 ASP CB . 18884 1 101 . 1 1 22 22 ASP N N 15 122.223 0.018 . 1 . 101 . . 22 ASP N . 18884 1 102 . 1 1 23 23 ILE H H 1 7.871 0.001 . 1 . 102 . . 23 ILE H . 18884 1 103 . 1 1 23 23 ILE C C 13 175.995 0.0 . 1 . 103 . . 23 ILE C . 18884 1 104 . 1 1 23 23 ILE CA C 13 61.304 0.016 . 1 . 104 . . 23 ILE CA . 18884 1 105 . 1 1 23 23 ILE CB C 13 39.091 0.006 . 1 . 105 . . 23 ILE CB . 18884 1 106 . 1 1 23 23 ILE N N 15 121.104 0.009 . 1 . 106 . . 23 ILE N . 18884 1 107 . 1 1 24 24 ASP H H 1 8.270 0.003 . 1 . 107 . . 24 ASP H . 18884 1 108 . 1 1 24 24 ASP C C 13 176.501 . . 1 . 241 . . 24 ASP C . 18884 1 109 . 1 1 24 24 ASP CA C 13 54.433 0.067 . 1 . 108 . . 24 ASP CA . 18884 1 110 . 1 1 24 24 ASP CB C 13 41.040 0.06 . 1 . 109 . . 24 ASP CB . 18884 1 111 . 1 1 24 24 ASP N N 15 124.360 0.04 . 1 . 110 . . 24 ASP N . 18884 1 112 . 1 1 25 25 GLN H H 1 8.308 0.0 . 1 . 239 . . 25 GLN H . 18884 1 113 . 1 1 25 25 GLN C C 13 176.372 0.0 . 1 . 111 . . 25 GLN C . 18884 1 114 . 1 1 25 25 GLN CA C 13 56.098 0.007 . 1 . 112 . . 25 GLN CA . 18884 1 115 . 1 1 25 25 GLN CB C 13 29.213 0.018 . 1 . 113 . . 25 GLN CB . 18884 1 116 . 1 1 25 25 GLN N N 15 122.406 0.045 . 1 . 240 . . 25 GLN N . 18884 1 117 . 1 1 26 26 THR H H 1 8.154 0.003 . 1 . 114 . . 26 THR H . 18884 1 118 . 1 1 26 26 THR C C 13 174.525 0.0 . 1 . 115 . . 26 THR C . 18884 1 119 . 1 1 26 26 THR CA C 13 62.600 . . 1 . 116 . . 26 THR CA . 18884 1 120 . 1 1 26 26 THR CB C 13 69.700 0.0 . 1 . 117 . . 26 THR CB . 18884 1 121 . 1 1 26 26 THR N N 15 115.495 0.041 . 1 . 118 . . 26 THR N . 18884 1 122 . 1 1 27 27 ALA H H 1 8.056 0.004 . 1 . 119 . . 27 ALA H . 18884 1 123 . 1 1 27 27 ALA C C 13 177.572 0.001 . 1 . 120 . . 27 ALA C . 18884 1 124 . 1 1 27 27 ALA CA C 13 52.591 0.013 . 1 . 121 . . 27 ALA CA . 18884 1 125 . 1 1 27 27 ALA CB C 13 19.293 0.006 . 1 . 122 . . 27 ALA CB . 18884 1 126 . 1 1 27 27 ALA N N 15 127.145 0.016 . 1 . 123 . . 27 ALA N . 18884 1 127 . 1 1 28 28 THR H H 1 7.951 0.002 . 1 . 124 . . 28 THR H . 18884 1 128 . 1 1 28 28 THR C C 13 174.244 0.001 . 1 . 125 . . 28 THR C . 18884 1 129 . 1 1 28 28 THR CA C 13 61.583 0.006 . 1 . 126 . . 28 THR CA . 18884 1 130 . 1 1 28 28 THR CB C 13 70.004 0.015 . 1 . 127 . . 28 THR CB . 18884 1 131 . 1 1 28 28 THR N N 15 113.963 0.035 . 1 . 128 . . 28 THR N . 18884 1 132 . 1 1 29 29 TYR H H 1 8.089 0.006 . 1 . 129 . . 29 TYR H . 18884 1 133 . 1 1 29 29 TYR C C 13 175.667 0.0 . 1 . 130 . . 29 TYR C . 18884 1 134 . 1 1 29 29 TYR CA C 13 58.097 0.004 . 1 . 131 . . 29 TYR CA . 18884 1 135 . 1 1 29 29 TYR CB C 13 38.825 0.035 . 1 . 132 . . 29 TYR CB . 18884 1 136 . 1 1 29 29 TYR N N 15 123.111 0.021 . 1 . 133 . . 29 TYR N . 18884 1 137 . 1 1 30 30 GLU H H 1 8.148 0.0 . 1 . 134 . . 30 GLU H . 18884 1 138 . 1 1 30 30 GLU C C 13 175.901 0.0 . 1 . 135 . . 30 GLU C . 18884 1 139 . 1 1 30 30 GLU CA C 13 56.700 0.0 . 1 . 136 . . 30 GLU CA . 18884 1 140 . 1 1 30 30 GLU CB C 13 30.600 . . 1 . 137 . . 30 GLU CB . 18884 1 141 . 1 1 30 30 GLU N N 15 122.759 0.001 . 1 . 138 . . 30 GLU N . 18884 1 142 . 1 1 31 31 ASP H H 1 8.167 0.007 . 1 . 139 . . 31 ASP H . 18884 1 143 . 1 1 31 31 ASP C C 13 176.331 0.006 . 1 . 140 . . 31 ASP C . 18884 1 144 . 1 1 31 31 ASP CA C 13 54.500 0.0 . 1 . 141 . . 31 ASP CA . 18884 1 145 . 1 1 31 31 ASP CB C 13 41.000 0.0 . 1 . 142 . . 31 ASP CB . 18884 1 146 . 1 1 31 31 ASP N N 15 122.144 0.056 . 1 . 143 . . 31 ASP N . 18884 1 147 . 1 1 32 32 ILE H H 1 7.912 0.001 . 1 . 144 . . 32 ILE H . 18884 1 148 . 1 1 32 32 ILE C C 13 176.660 0.001 . 1 . 145 . . 32 ILE C . 18884 1 149 . 1 1 32 32 ILE CA C 13 61.609 0.012 . 1 . 146 . . 32 ILE CA . 18884 1 150 . 1 1 32 32 ILE CB C 13 38.585 0.021 . 1 . 147 . . 32 ILE CB . 18884 1 151 . 1 1 32 32 ILE N N 15 121.620 0.008 . 1 . 148 . . 32 ILE N . 18884 1 152 . 1 1 33 33 VAL H H 1 8.076 0.0 . 1 . 149 . . 33 VAL H . 18884 1 153 . 1 1 33 33 VAL C C 13 176.782 0.0 . 1 . 150 . . 33 VAL C . 18884 1 154 . 1 1 33 33 VAL CA C 13 63.306 0.009 . 1 . 151 . . 33 VAL CA . 18884 1 155 . 1 1 33 33 VAL CB C 13 32.500 . . 1 . 152 . . 33 VAL CB . 18884 1 156 . 1 1 33 33 VAL N N 15 124.363 0.001 . 1 . 153 . . 33 VAL N . 18884 1 157 . 1 1 34 34 THR H H 1 8.016 0.0 . 1 . 154 . . 34 THR H . 18884 1 158 . 1 1 34 34 THR C C 13 174.647 0.001 . 1 . 155 . . 34 THR C . 18884 1 159 . 1 1 34 34 THR CA C 13 62.518 0.026 . 1 . 156 . . 34 THR CA . 18884 1 160 . 1 1 34 34 THR CB C 13 69.500 . . 1 . 157 . . 34 THR CB . 18884 1 161 . 1 1 34 34 THR N N 15 118.614 0.001 . 1 . 158 . . 34 THR N . 18884 1 162 . 1 1 35 35 LEU H H 1 8.033 0.011 . 1 . 159 . . 35 LEU H . 18884 1 163 . 1 1 35 35 LEU C C 13 177.378 0.0 . 1 . 160 . . 35 LEU C . 18884 1 164 . 1 1 35 35 LEU CA C 13 55.500 0.0 . 1 . 161 . . 35 LEU CA . 18884 1 165 . 1 1 35 35 LEU CB C 13 42.300 0.0 . 1 . 162 . . 35 LEU CB . 18884 1 166 . 1 1 35 35 LEU N N 15 125.278 0.052 . 1 . 163 . . 35 LEU N . 18884 1 167 . 1 1 36 36 ARG H H 1 8.246 0.008 . 1 . 164 . . 36 ARG H . 18884 1 168 . 1 1 36 36 ARG C C 13 176.638 0.001 . 1 . 165 . . 36 ARG C . 18884 1 169 . 1 1 36 36 ARG CA C 13 56.202 0.002 . 1 . 166 . . 36 ARG CA . 18884 1 170 . 1 1 36 36 ARG CB C 13 30.600 . . 1 . 167 . . 36 ARG CB . 18884 1 171 . 1 1 36 36 ARG N N 15 122.656 0.009 . 1 . 168 . . 36 ARG N . 18884 1 172 . 1 1 37 37 THR H H 1 8.005 0.002 . 1 . 169 . . 37 THR H . 18884 1 173 . 1 1 37 37 THR C C 13 175.202 0.0 . 1 . 170 . . 37 THR C . 18884 1 174 . 1 1 37 37 THR CA C 13 62.216 0.01 . 1 . 171 . . 37 THR CA . 18884 1 175 . 1 1 37 37 THR CB C 13 69.721 0.029 . 1 . 172 . . 37 THR CB . 18884 1 176 . 1 1 37 37 THR N N 15 115.340 0.042 . 1 . 173 . . 37 THR N . 18884 1 177 . 1 1 38 38 GLY H H 1 8.300 0.001 . 1 . 174 . . 38 GLY H . 18884 1 178 . 1 1 38 38 GLY C C 13 173.958 0.001 . 1 . 175 . . 38 GLY C . 18884 1 179 . 1 1 38 38 GLY CA C 13 45.307 0.026 . 1 . 176 . . 38 GLY CA . 18884 1 180 . 1 1 38 38 GLY N N 15 111.813 0.022 . 1 . 177 . . 38 GLY N . 18884 1 181 . 1 1 39 39 GLU H H 1 8.058 0.0 . 1 . 178 . . 39 GLU H . 18884 1 182 . 1 1 39 39 GLU C C 13 176.387 0.0 . 1 . 179 . . 39 GLU C . 18884 1 183 . 1 1 39 39 GLU CA C 13 56.500 0.0 . 1 . 180 . . 39 GLU CA . 18884 1 184 . 1 1 39 39 GLU CB C 13 30.487 0.013 . 1 . 181 . . 39 GLU CB . 18884 1 185 . 1 1 39 39 GLU N N 15 121.480 0.012 . 1 . 182 . . 39 GLU N . 18884 1 186 . 1 1 40 40 VAL H H 1 8.098 0.0 . 1 . 183 . . 40 VAL H . 18884 1 187 . 1 1 40 40 VAL C C 13 175.923 0.0 . 1 . 184 . . 40 VAL C . 18884 1 188 . 1 1 40 40 VAL CA C 13 62.289 0.008 . 1 . 185 . . 40 VAL CA . 18884 1 189 . 1 1 40 40 VAL CB C 13 32.676 0.033 . 1 . 186 . . 40 VAL CB . 18884 1 190 . 1 1 40 40 VAL N N 15 122.877 0.001 . 1 . 187 . . 40 VAL N . 18884 1 191 . 1 1 41 41 LYS H H 1 8.184 0.0 . 1 . 188 . . 41 LYS H . 18884 1 192 . 1 1 41 41 LYS C C 13 175.913 0.0 . 1 . 189 . . 41 LYS C . 18884 1 193 . 1 1 41 41 LYS CA C 13 56.004 0.005 . 1 . 190 . . 41 LYS CA . 18884 1 194 . 1 1 41 41 LYS CB C 13 33.002 0.058 . 1 . 191 . . 41 LYS CB . 18884 1 195 . 1 1 41 41 LYS N N 15 126.159 0.042 . 1 . 192 . . 41 LYS N . 18884 1 196 . 1 1 42 42 TRP H H 1 7.975 0.006 . 1 . 193 . . 42 TRP H . 18884 1 197 . 1 1 42 42 TRP C C 13 176.049 0.001 . 1 . 194 . . 42 TRP C . 18884 1 198 . 1 1 42 42 TRP CA C 13 57.000 . . 1 . 195 . . 42 TRP CA . 18884 1 199 . 1 1 42 42 TRP CB C 13 29.910 0.014 . 1 . 196 . . 42 TRP CB . 18884 1 200 . 1 1 42 42 TRP N N 15 123.304 0.043 . 1 . 197 . . 42 TRP N . 18884 1 201 . 1 1 43 43 SER H H 1 8.118 0.001 . 1 . 198 . . 43 SER H . 18884 1 202 . 1 1 43 43 SER C C 13 174.183 0.0 . 1 . 199 . . 43 SER C . 18884 1 203 . 1 1 43 43 SER CA C 13 57.900 0.0 . 1 . 200 . . 43 SER CA . 18884 1 204 . 1 1 43 43 SER CB C 13 64.004 0.006 . 1 . 201 . . 43 SER CB . 18884 1 205 . 1 1 43 43 SER N N 15 118.588 0.016 . 1 . 202 . . 43 SER N . 18884 1 206 . 1 1 44 44 VAL H H 1 7.993 0.001 . 1 . 203 . . 44 VAL H . 18884 1 207 . 1 1 44 44 VAL C C 13 176.604 0.0 . 1 . 204 . . 44 VAL C . 18884 1 208 . 1 1 44 44 VAL CA C 13 62.712 0.028 . 1 . 205 . . 44 VAL CA . 18884 1 209 . 1 1 44 44 VAL CB C 13 32.596 0.005 . 1 . 206 . . 44 VAL CB . 18884 1 210 . 1 1 44 44 VAL N N 15 122.180 0.001 . 1 . 207 . . 44 VAL N . 18884 1 211 . 1 1 45 45 GLY H H 1 8.291 0.002 . 1 . 208 . . 45 GLY H . 18884 1 212 . 1 1 45 45 GLY C C 13 173.870 0.001 . 1 . 209 . . 45 GLY C . 18884 1 213 . 1 1 45 45 GLY CA C 13 45.007 0.01 . 1 . 210 . . 45 GLY CA . 18884 1 214 . 1 1 45 45 GLY N N 15 112.752 0.013 . 1 . 211 . . 45 GLY N . 18884 1 215 . 1 1 46 46 GLU H H 1 8.018 0.004 . 1 . 212 . . 46 GLU H . 18884 1 216 . 1 1 46 46 GLU C C 13 175.985 0.0 . 1 . 213 . . 46 GLU C . 18884 1 217 . 1 1 46 46 GLU CA C 13 56.386 0.011 . 1 . 214 . . 46 GLU CA . 18884 1 218 . 1 1 46 46 GLU CB C 13 30.618 0.025 . 1 . 215 . . 46 GLU CB . 18884 1 219 . 1 1 46 46 GLU N N 15 120.657 0.008 . 1 . 216 . . 46 GLU N . 18884 1 220 . 1 1 47 47 HIS H H 1 8.354 0.004 . 1 . 217 . . 47 HIS H . 18884 1 221 . 1 1 47 47 HIS C C 13 176.018 . . 1 . 218 . . 47 HIS C . 18884 1 222 . 1 1 47 47 HIS CA C 13 53.356 0.0 . 1 . 219 . . 47 HIS CA . 18884 1 223 . 1 1 47 47 HIS CB C 13 29.127 0.0 . 1 . 220 . . 47 HIS CB . 18884 1 224 . 1 1 47 47 HIS N N 15 120.308 0.006 . 1 . 221 . . 47 HIS N . 18884 1 225 . 1 1 48 48 PRO C C 13 177.646 0.001 . 1 . 222 . . 48 PRO C . 18884 1 226 . 1 1 48 48 PRO CA C 13 63.515 0.015 . 1 . 223 . . 48 PRO CA . 18884 1 227 . 1 1 48 48 PRO CB C 13 32.000 . . 1 . 224 . . 48 PRO CB . 18884 1 228 . 1 1 49 49 GLY H H 1 8.522 0.003 . 1 . 225 . . 49 GLY H . 18884 1 229 . 1 1 49 49 GLY C C 13 173.904 0.0 . 1 . 226 . . 49 GLY C . 18884 1 230 . 1 1 49 49 GLY CA C 13 45.316 0.022 . 1 . 227 . . 49 GLY CA . 18884 1 231 . 1 1 49 49 GLY N N 15 110.890 0.012 . 1 . 228 . . 49 GLY N . 18884 1 232 . 1 1 50 50 GLN H H 1 8.040 0.002 . 1 . 229 . . 50 GLN H . 18884 1 233 . 1 1 50 50 GLN C C 13 175.031 0.0 . 1 . 230 . . 50 GLN C . 18884 1 234 . 1 1 50 50 GLN CA C 13 55.609 0.007 . 1 . 231 . . 50 GLN CA . 18884 1 235 . 1 1 50 50 GLN CB C 13 29.909 0.013 . 1 . 232 . . 50 GLN CB . 18884 1 236 . 1 1 50 50 GLN N N 15 120.733 0.014 . 1 . 233 . . 50 GLN N . 18884 1 237 . 1 1 51 51 GLU H H 1 8.061 0.0 . 1 . 234 . . 51 GLU H . 18884 1 238 . 1 1 51 51 GLU C C 13 175.000 0.0 . 1 . 235 . . 51 GLU C . 18884 1 239 . 1 1 51 51 GLU CA C 13 58.220 0.0 . 1 . 236 . . 51 GLU CA . 18884 1 240 . 1 1 51 51 GLU CB C 13 31.003 . . 1 . 237 . . 51 GLU CB . 18884 1 241 . 1 1 51 51 GLU N N 15 128.583 0.034 . 1 . 238 . . 51 GLU N . 18884 1 stop_ save_