data_16060 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16060 _Entry.Title ; Loop 3 of Short Neurotoxin II is an Additional Interaction Site with Membrane-Bound Nicotinic Acetylcholine Receptor as Detected by Solid-State NMR Spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-12-16 _Entry.Accession_date 2008-12-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _Entry.Details 'Neurotoxin II was studied whilst bound to the nicotinic Acetylcholine receptor in a native membrane' _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 Barth-Jan 'van Rossum' . . . 16060 2 Hartmut Oschkinat . . . 16060 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Leibniz-Institut fuer Molekulare Pharmakologie (FMP)' . 16060 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16060 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 272 16060 '15N chemical shifts' 60 16060 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 3 . . 2011-06-03 2008-12-16 update BMRB 'correct experiment saveframes, etc.' 16060 2 . . 2009-07-13 2008-12-16 update BMRB 'complete entry citation' 16060 1 . . 2009-05-20 2008-12-16 original author 'original release' 16060 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16060 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19447114 _Citation.Full_citation . _Citation.Title 'Loop 3 of Short Neurotoxin II is an Additional Interaction Site with Membrane-Bound Nicotinic Acetylcholine Receptor as Detected by Solid-State NMR Spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 390 _Citation.Journal_issue 4 _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 662 _Citation.Page_last 671 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ludwig Krabben . . . 16060 1 2 Barth-Jan 'van Rossum' . . . 16060 1 3 Stefan Jehle . . . 16060 1 4 Eduard Bocharov . . . 16060 1 5 Ekaterina Lyukmanova . N. . 16060 1 6 Alexey Schulga . A. . 16060 1 7 Alexander Arseniev . . . 16060 1 8 Ferdinand Hucho . . . 16060 1 9 Hartmut Oschkinat . . . 16060 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ligand 16060 1 'membrane protein' 16060 1 neurotoxin 16060 1 'nicotinic acetylcholine receptor' 16060 1 'Solid-state NMR' 16060 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16060 _Assembly.ID 1 _Assembly.Name NTII-nAChR _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'on average 1.5 NTII molecules bind to nAChR in the preparation' _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 'neurotoxin II' 1 $NT_II A . yes native no no . antagonist 'the neurotoxin II molecules (on average 1.5 per nAChR) are magnetically equivalent' 16060 1 2 'nicotinic Acetylcholin receptor' 2 $nAChR B . no native no no . receptor . 16060 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1nor . . 'solution NMR' . 'structure for the free neurotoxin' . 16060 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'toxin acts as antagonist, its binding to nAChR blocks the binding site of acetylcholine, prevents opening of nAChRs' 16060 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NT_II _Entity.Sf_category entity _Entity.Sf_framecode NT_II _Entity.Entry_ID 16060 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NT_II _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LECHNQQSSQPPTTKTCSGE TNCYKKWWSDHRGTIIERGC GCPKVKPGVNLNCCRTDRCN N ; _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 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19704 . entity . . . . . 100.00 61 100.00 100.00 1.07e-35 . . . . 16060 1 2 no PDB 1JE9 . "Nmr Solution Structure Of Nt2" . . . . . 100.00 61 98.36 98.36 5.88e-35 . . . . 16060 1 3 no PDB 1NOR . "Two-Dimensional 1h-Nmr Study Of The Spatial Structure Of Neurotoxin Ii From Naja Oxiana" . . . . . 100.00 61 100.00 100.00 1.07e-35 . . . . 16060 1 4 no PDB 2MJ4 . "Neurotoxin Ii From Snake Venom Naja Oxiana In Solution" . . . . . 100.00 61 100.00 100.00 1.07e-35 . . . . 16060 1 5 no SP P01427 . "RecName: Full=Short neurotoxin 1; AltName: Full=Neurotoxin II; Short=NTX II; AltName: Full=Neurotoxin alpha" . . . . . 100.00 61 100.00 100.00 1.07e-35 . . . . 16060 1 6 no SP P59276 . "RecName: Full=Cobrotoxin-c; Short=CBT-c; AltName: Full=Short neurotoxin II; Short=NT2" . . . . . 100.00 61 98.36 98.36 5.88e-35 . . . . 16060 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Snake poison' 16060 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 . LEU . 16060 1 2 . GLU . 16060 1 3 . CYS . 16060 1 4 . HIS . 16060 1 5 . ASN . 16060 1 6 . GLN . 16060 1 7 . GLN . 16060 1 8 . SER . 16060 1 9 . SER . 16060 1 10 . GLN . 16060 1 11 . PRO . 16060 1 12 . PRO . 16060 1 13 . THR . 16060 1 14 . THR . 16060 1 15 . LYS . 16060 1 16 . THR . 16060 1 17 . CYS . 16060 1 18 . SER . 16060 1 19 . GLY . 16060 1 20 . GLU . 16060 1 21 . THR . 16060 1 22 . ASN . 16060 1 23 . CYS . 16060 1 24 . TYR . 16060 1 25 . LYS . 16060 1 26 . LYS . 16060 1 27 . TRP . 16060 1 28 . TRP . 16060 1 29 . SER . 16060 1 30 . ASP . 16060 1 31 . HIS . 16060 1 32 . ARG . 16060 1 33 . GLY . 16060 1 34 . THR . 16060 1 35 . ILE . 16060 1 36 . ILE . 16060 1 37 . GLU . 16060 1 38 . ARG . 16060 1 39 . GLY . 16060 1 40 . CYS . 16060 1 41 . GLY . 16060 1 42 . CYS . 16060 1 43 . PRO . 16060 1 44 . LYS . 16060 1 45 . VAL . 16060 1 46 . LYS . 16060 1 47 . PRO . 16060 1 48 . GLY . 16060 1 49 . VAL . 16060 1 50 . ASN . 16060 1 51 . LEU . 16060 1 52 . ASN . 16060 1 53 . CYS . 16060 1 54 . CYS . 16060 1 55 . ARG . 16060 1 56 . THR . 16060 1 57 . ASP . 16060 1 58 . ARG . 16060 1 59 . CYS . 16060 1 60 . ASN . 16060 1 61 . ASN . 16060 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 . LEU 1 1 16060 1 . GLU 2 2 16060 1 . CYS 3 3 16060 1 . HIS 4 4 16060 1 . ASN 5 5 16060 1 . GLN 6 6 16060 1 . GLN 7 7 16060 1 . SER 8 8 16060 1 . SER 9 9 16060 1 . GLN 10 10 16060 1 . PRO 11 11 16060 1 . PRO 12 12 16060 1 . THR 13 13 16060 1 . THR 14 14 16060 1 . LYS 15 15 16060 1 . THR 16 16 16060 1 . CYS 17 17 16060 1 . SER 18 18 16060 1 . GLY 19 19 16060 1 . GLU 20 20 16060 1 . THR 21 21 16060 1 . ASN 22 22 16060 1 . CYS 23 23 16060 1 . TYR 24 24 16060 1 . LYS 25 25 16060 1 . LYS 26 26 16060 1 . TRP 27 27 16060 1 . TRP 28 28 16060 1 . SER 29 29 16060 1 . ASP 30 30 16060 1 . HIS 31 31 16060 1 . ARG 32 32 16060 1 . GLY 33 33 16060 1 . THR 34 34 16060 1 . ILE 35 35 16060 1 . ILE 36 36 16060 1 . GLU 37 37 16060 1 . ARG 38 38 16060 1 . GLY 39 39 16060 1 . CYS 40 40 16060 1 . GLY 41 41 16060 1 . CYS 42 42 16060 1 . PRO 43 43 16060 1 . LYS 44 44 16060 1 . VAL 45 45 16060 1 . LYS 46 46 16060 1 . PRO 47 47 16060 1 . GLY 48 48 16060 1 . VAL 49 49 16060 1 . ASN 50 50 16060 1 . LEU 51 51 16060 1 . ASN 52 52 16060 1 . CYS 53 53 16060 1 . CYS 54 54 16060 1 . ARG 55 55 16060 1 . THR 56 56 16060 1 . ASP 57 57 16060 1 . ARG 58 58 16060 1 . CYS 59 59 16060 1 . ASN 60 60 16060 1 . ASN 61 61 16060 1 stop_ save_ save_nAChR _Entity.Sf_category entity _Entity.Sf_framecode nAChR _Entity.Entry_ID 16060 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name nAChR _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code X _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 . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Nicotinic Acetylcholine Receptor' 16060 2 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 . X . 16060 2 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 . X 1 1 16060 2 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 16060 _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 $NT_II . 8657 organism . 'Naja naja oxiana' 'Central Asian cobra' . . Eukaryota Metazoa Naja oxiana . . . . . . . . . . . . . . . . . . 'expressed in E. coli BL21' . . 16060 1 2 2 $nAChR . 7787 organism . 'Torpedo californica' 'Pacific electric ray' . . Eukaryota Metazoa Torpedo californica . . . . . . . . . . . . . . . . . . 'Cell membrane fragments from electric tissue' . . 16060 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 16060 _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 $NT_II . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . . . . . . . . 16060 1 2 2 $nAChR . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16060 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_neurotoxin _Sample.Sf_category sample _Sample.Sf_framecode neurotoxin _Sample.Entry_ID 16060 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details 'Neurotoxin II was expressed in E. coli BL21 cells. The medium contained 15NH4Cl and [u-13C]-glycerol as sole nitrogen and carbon sources, respectively.' _Sample.Aggregate_sample_number . _Sample.Solvent_system solid-state _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 'NT II' '[U-100% 13C; U-100% 15N]' . . 1 $NT_II . . . . . . 0 . . . 16060 1 stop_ save_ save_13neurotoxin _Sample.Sf_category sample _Sample.Sf_framecode 13neurotoxin _Sample.Entry_ID 16060 _Sample.ID 2 _Sample.Type solid _Sample.Sub_type . _Sample.Details 'Neurotoxin II was expressed in E. coli BL21 cells. The medium contained 15NH4Cl and [1,3-13C]-glycerol as sole nitrogen and carbon sources, respectively.' _Sample.Aggregate_sample_number . _Sample.Solvent_system solid-state _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 'NT II' '[1,3-13C]-Glycerol; [U-15N]' . . 1 $NT_II . . . . . . 0 . . . 16060 2 stop_ save_ save_2neurotoxin _Sample.Sf_category sample _Sample.Sf_framecode 2neurotoxin _Sample.Entry_ID 16060 _Sample.ID 3 _Sample.Type solid _Sample.Sub_type . _Sample.Details 'Neurotoxin II was expressed in E. coli BL21 cells. The medium contained 15NH4Cl and [2-13C]-glycerol as sole nitrogen and carbon sources, respectively.' _Sample.Aggregate_sample_number . _Sample.Solvent_system solid-state _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 'NT II' '[2-13C]-Glycerol; [U-15N]' . . 1 $NT_II . . . . . . 0 . . . 16060 3 stop_ save_ save_nAChR_sample _Sample.Sf_category sample _Sample.Sf_framecode nAChR_sample _Sample.Entry_ID 16060 _Sample.ID 4 _Sample.Type solid _Sample.Sub_type . _Sample.Details 'nAChR-rich membranes were prepared from the electric tissue of T. californica' _Sample.Aggregate_sample_number . _Sample.Solvent_system solid-state _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 nAChR 'natural abundance' . . . $nAChR . . . . . . 0 . . . 16060 4 stop_ save_ ####################### # Sample conditions # ####################### save_NTII-nAChR_complex _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode NTII-nAChR_complex _Sample_condition_list.Entry_ID 16060 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'solid sample, neurotoxin II bound to nAChR, in sedimented fragments of nAChR-rich membranes from electric tissue' 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 temperature 265 3 K 16060 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16060 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard 'University of California, San Francisco, USA' . 16060 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16060 1 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 16060 _Software.ID 2 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' 'Bruker, Karlsruhe, Germany' . 16060 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16060 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16060 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' 'Bruker, Karlsruhe, Germany' . 16060 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16060 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16060 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Wide-bore, with 4mm triple resonance MAS probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16060 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Wide-bore, with 4mm triple resonance MAS probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 16060 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 400 'Wide-bore, with 4mm triple resonance MAS probe' . . 16060 1 2 spectrometer_2 Bruker Avance . 600 'Wide-bore, with 4mm triple resonance MAS probe' . . 16060 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 16060 _Experiment_list.ID 1 _Experiment_list.Details ; The spectrometers were equipped with 4 mm MAS probes, operating in double- or triple-resonance mode (Bruker, Karlsruhe, Germany). The samples were confined to the centre of the rotor by the use of spacers. MAS frequencies were 8.0 kHz (9.4 T) or 9.5 10 kHz (14.1 T).All spectra were recorded at temperatures just above freezing point of the sample (typically 265 270 K). The freezing point was found experimentally by monitoring the 1H tuning during step-wise cooling. ; 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 PDSD' no . . . . . . . . . . 1 $neurotoxin solid . . 1 $NTII-nAChR_complex . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16060 1 2 '2D PDSD' no . . . . . . . . . . 2 $13neurotoxin solid . . 1 $NTII-nAChR_complex . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16060 1 3 '2D PDSD' no . . . . . . . . . . 3 $2neurotoxin solid . . 1 $NTII-nAChR_complex . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16060 1 4 '2D TEDOR' no . . . . . . . . . . 2 $13neurotoxin solid . . 1 $NTII-nAChR_complex . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16060 1 5 '2D TEDOR' no . . . . . . . . . . 3 $2neurotoxin solid . . 1 $NTII-nAChR_complex . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16060 1 stop_ save_ save_2D_PDSD_neurotoxin_NTII-nAChR_complex _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_PDSD_neurotoxin_NTII-nAChR_complex _NMR_spec_expt.Entry_ID 16060 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 2D_PDSD_neurotoxin_NTII-nAChR_complex _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 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _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 ; PDSD mixing time: 40ms; 4mm double-resonance probe; 10 kHz MAS ; save_ save_2D_PDSD_13neurotoxin_NTII-nAChR_complex _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_PDSD_13neurotoxin_NTII-nAChR_complex _NMR_spec_expt.Entry_ID 16060 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 2D_PDSD_13neurotoxin_NTII-nAChR_complex _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 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _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 ; PDSD mixing time: 150ms; 4mm double-resonance probe; 10 kHz MAS ; save_ save_2D_PDSD_2neurotoxin_NTII-nAChR_complex _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_PDSD_2neurotoxin_NTII-nAChR_complex _NMR_spec_expt.Entry_ID 16060 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 2D_PDSD_2neurotoxin_NTII-nAChR_complex _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 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _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 ; PDSD mixing time: 150ms; 4mm double-resonance probe; 10 kHz MAS ; save_ save_2D_TEDOR _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_TEDOR _NMR_spec_expt.Entry_ID 16060 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 2D_TEDOR _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 $spectrometer_1 _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 ; 0.8 ms TEDOR mixing 4mm triple-resonance probe ; 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 16060 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'referenced to standard compound (e.g. adamantane) that was referenced to DSS' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 16060 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 16060 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16060 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $NTII-nAChR_complex _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 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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 PDSD' . . . 16060 1 2 '2D PDSD' . . . 16060 1 3 '2D PDSD' . . . 16060 1 4 '2D TEDOR' . . . 16060 1 5 '2D TEDOR' . . . 16060 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 16060 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 LEU C C 13 171.2 0.2 . 1 . . . . 1 LEU C a 16060 1 2 . 1 1 1 1 LEU CA C 13 54.2 0.2 . 1 . . . . 1 LEU CA . 16060 1 3 . 1 1 1 1 LEU CB C 13 43.3 0.2 . 1 . . . . 1 LEU CB . 16060 1 4 . 1 1 1 1 LEU CD1 C 13 26.4 0.2 . 1 . . . . 1 LEU CD1 . 16060 1 5 . 1 1 1 1 LEU CD2 C 13 22.1 0.2 . 1 . . . . 1 LEU CD2 . 16060 1 6 . 1 1 1 1 LEU CG C 13 26.4 0.2 . 1 . . . . 1 LEU CG . 16060 1 7 . 1 1 1 1 LEU N N 15 40.2 0.4 . 1 . . . . 1 LEU N c 16060 1 8 . 1 1 2 2 GLU C C 13 175.3 0.2 . 1 . . . . 2 GLU C . 16060 1 9 . 1 1 2 2 GLU CA C 13 54.4 0.2 . 1 . . . . 2 GLU CA . 16060 1 10 . 1 1 2 2 GLU CB C 13 30.8 0.2 . 9 . . . . 2 GLU CB . 16060 1 11 . 1 1 2 2 GLU CD C 13 180.6 0.2 . 9 . . . . 2 GLU CD c 16060 1 12 . 1 1 2 2 GLU CG C 13 33.6 0.2 . 9 . . . . 2 GLU CG . 16060 1 13 . 1 1 3 3 CYS C C 13 175.3 0.2 . 9 . . . . 3 CYS C . 16060 1 14 . 1 1 3 3 CYS CA C 13 51.3 0.2 . 1 . . . . 3 CYS CA . 16060 1 15 . 1 1 3 3 CYS CB C 13 40.5 0.2 . 1 . . . . 3 CYS CB a 16060 1 16 . 1 1 3 3 CYS N N 15 121.2 0.4 . 1 . . . . 3 CYS N b 16060 1 17 . 1 1 4 4 HIS C C 13 176.6 0.2 . 9 . . . . 4 HIS C a 16060 1 18 . 1 1 4 4 HIS CA C 13 57.1 0.2 . 1 . . . . 4 HIS CA . 16060 1 19 . 1 1 4 4 HIS CB C 13 28.4 0.2 . 1 . . . . 4 HIS CB a 16060 1 20 . 1 1 4 4 HIS CD2 C 13 120.4 0.2 . 1 . . . . 4 HIS CD2 a 16060 1 21 . 1 1 4 4 HIS CE1 C 13 138.6 0.2 . 1 . . . . 4 HIS CE1 b 16060 1 22 . 1 1 4 4 HIS CG C 13 130.1 0.2 . 1 . . . . 4 HIS CG c 16060 1 23 . 1 1 4 4 HIS N N 15 120.6 0.4 . 1 . . . . 4 HIS N a 16060 1 24 . 1 1 5 5 ASN C C 13 173.5 0.2 . 1 . . . . 5 ASN C . 16060 1 25 . 1 1 5 5 ASN CA C 13 51.7 0.2 . 1 . . . . 5 ASN CA . 16060 1 26 . 1 1 5 5 ASN CB C 13 37.9 0.2 . 1 . . . . 5 ASN CB a 16060 1 27 . 1 1 5 5 ASN N N 15 115.8 0.4 . 1 . . . . 5 ASN N a 16060 1 28 . 1 1 6 6 GLN C C 13 174.6 0.2 . 9 . . . . 6 GLN C . 16060 1 29 . 1 1 6 6 GLN CA C 13 55.7 0.2 . 1 . . . . 6 GLN CA . 16060 1 30 . 1 1 6 6 GLN CB C 13 26.6 0.2 . 1 . . . . 6 GLN CB . 16060 1 31 . 1 1 6 6 GLN CD C 13 182.1 0.2 . 1 . . . . 6 GLN CD c 16060 1 32 . 1 1 6 6 GLN CG C 13 32.9 0.2 . 1 . . . . 6 GLN CG . 16060 1 33 . 1 1 6 6 GLN N N 15 126.4 0.4 . 1 . . . . 6 GLN N . 16060 1 34 . 1 1 7 7 GLN C C 13 176.8 0.2 . 1 . . . . 7 GLN C . 16060 1 35 . 1 1 7 7 GLN CA C 13 54.1 0.2 . 9 . . . . 7 GLN CA . 16060 1 36 . 1 1 7 7 GLN CB C 13 30.9 0.2 . 9 . . . . 7 GLN CB . 16060 1 37 . 1 1 7 7 GLN CD C 13 183.2 0.2 . 9 . . . . 7 GLN CD . 16060 1 38 . 1 1 7 7 GLN CG C 13 34.3 0.2 . 9 . . . . 7 GLN CG . 16060 1 39 . 1 1 8 8 SER C C 13 174.9 0.2 . 9 . . . . 8 SER C . 16060 1 40 . 1 1 8 8 SER CA C 13 60.2 0.2 . 1 . . . . 8 SER CA . 16060 1 41 . 1 1 8 8 SER CB C 13 62.7 0.2 . 1 . . . . 8 SER CB . 16060 1 42 . 1 1 8 8 SER N N 15 115.0 0.4 . 9 . . . . 8 SER N a 16060 1 43 . 1 1 9 9 SER C C 13 174.0 0.2 . 9 . . . . 9 SER C . 16060 1 44 . 1 1 9 9 SER CA C 13 56.7 0.2 . 1 . . . . 9 SER CA a 16060 1 45 . 1 1 9 9 SER CB C 13 63.0 0.2 . 1 . . . . 9 SER CB . 16060 1 46 . 1 1 9 9 SER N N 15 119.6 0.4 . 9 . . . . 9 SER N . 16060 1 47 . 1 1 10 10 GLN C C 13 172.4 0.2 . 1 . . . . 10 GLN C . 16060 1 48 . 1 1 10 10 GLN CA C 13 55.7 0.2 . 9 . . . . 10 GLN CA a 16060 1 49 . 1 1 10 10 GLN CB C 13 28.1 0.3 . 1 . . . . 10 GLN CB a 16060 1 50 . 1 1 10 10 GLN CD C 13 179.8 0.2 . 9 . . . . 10 GLN CD . 16060 1 51 . 1 1 10 10 GLN CG C 13 34.7 0.2 . 9 . . . . 10 GLN CG . 16060 1 52 . 1 1 10 10 GLN N N 15 120.5 0.4 . 9 . . . . 10 GLN N . 16060 1 53 . 1 1 11 11 PRO C C 13 175.4 0.2 . 1 . . . . 11 PRO C . 16060 1 54 . 1 1 11 11 PRO CA C 13 61.6 0.2 . 1 . . . . 11 PRO CA . 16060 1 55 . 1 1 11 11 PRO CB C 13 30.8 0.2 . 1 . . . . 11 PRO CB . 16060 1 56 . 1 1 11 11 PRO CD C 13 50.1 0.2 . 1 . . . . 11 PRO CD . 16060 1 57 . 1 1 11 11 PRO CG C 13 28.2 0.2 . 1 . . . . 11 PRO CG . 16060 1 58 . 1 1 11 11 PRO N N 15 137.4 0.4 . 1 . . . . 11 PRO N c 16060 1 59 . 1 1 12 12 PRO CA C 13 63.5 0.2 . 1 . . . . 12 PRO CA . 16060 1 60 . 1 1 12 12 PRO CB C 13 32.0 0.2 . 1 . . . . 12 PRO CB . 16060 1 61 . 1 1 12 12 PRO CD C 13 50.5 0.2 . 1 . . . . 12 PRO CD . 16060 1 62 . 1 1 12 12 PRO CG C 13 27.7 0.2 . 1 . . . . 12 PRO CG . 16060 1 63 . 1 1 12 12 PRO N N 15 134.5 0.4 . 9 . . . . 12 PRO N c 16060 1 64 . 1 1 13 13 THR C C 13 175.5 0.2 . 1 . . . . 13 THR C . 16060 1 65 . 1 1 13 13 THR CA C 13 60.2 0.2 . 1 . . . . 13 THR CA . 16060 1 66 . 1 1 13 13 THR CB C 13 73.0 0.2 . 1 . . . . 13 THR CB . 16060 1 67 . 1 1 13 13 THR CG2 C 13 21.6 0.2 . 1 . . . . 13 THR CG2 . 16060 1 68 . 1 1 13 13 THR N N 15 114.2 0.3 . 1 . . . . 13 THR N a 16060 1 69 . 1 1 14 14 THR C C 13 173.2 0.2 . 9 . . . . 14 THR C a 16060 1 70 . 1 1 14 14 THR CA C 13 60.1 0.2 . 1 . . . . 14 THR CA a 16060 1 71 . 1 1 14 14 THR CB C 13 72.3 0.2 . 1 . . . . 14 THR CB . 16060 1 72 . 1 1 14 14 THR CG2 C 13 21.5 0.2 . 1 . . . . 14 THR CG2 a 16060 1 73 . 1 1 14 14 THR N N 15 115.3 0.3 . 9 . . . . 14 THR N a 16060 1 74 . 1 1 15 15 LYS C C 13 174.0 0.2 . 9 . . . . 15 LYS C . 16060 1 75 . 1 1 15 15 LYS CA C 13 54.0 0.2 . 1 . . . . 15 LYS CA . 16060 1 76 . 1 1 15 15 LYS CB C 13 36.0 0.2 . 1 . . . . 15 LYS CB . 16060 1 77 . 1 1 15 15 LYS CD C 13 29.5 0.2 . 1 . . . . 15 LYS CD . 16060 1 78 . 1 1 15 15 LYS CE C 13 42.1 0.2 . 1 . . . . 15 LYS CE . 16060 1 79 . 1 1 15 15 LYS CG C 13 23.3 0.2 . 1 . . . . 15 LYS CG a 16060 1 80 . 1 1 15 15 LYS N N 15 121.0 0.4 . 9 . . . . 15 LYS N . 16060 1 81 . 1 1 16 16 THR C C 13 174.5 0.2 . 1 . . . . 16 THR C . 16060 1 82 . 1 1 16 16 THR CA C 13 62.7 0.2 . 1 . . . . 16 THR CA . 16060 1 83 . 1 1 16 16 THR CB C 13 69.0 0.2 . 1 . . . . 16 THR CB . 16060 1 84 . 1 1 16 16 THR CG2 C 13 21.9 0.2 . 1 . . . . 16 THR CG2 . 16060 1 85 . 1 1 16 16 THR N N 15 119.7 0.4 . 9 . . . . 16 THR N . 16060 1 86 . 1 1 17 17 CYS C C 13 175.0 0.2 . 9 . . . . 17 CYS C . 16060 1 87 . 1 1 17 17 CYS CA C 13 52.9 0.2 . 1 . . . . 17 CYS CA . 16060 1 88 . 1 1 17 17 CYS CB C 13 39.4 0.2 . 1 . . . . 17 CYS CB . 16060 1 89 . 1 1 17 17 CYS N N 15 126.1 0.4 . 1 . . . . 17 CYS N . 16060 1 90 . 1 1 18 18 SER C C 13 175.0 0.2 . 9 . . . . 18 SER C . 16060 1 91 . 1 1 18 18 SER CA C 13 57.9 0.2 . 1 . . . . 18 SER CA a 16060 1 92 . 1 1 18 18 SER CB C 13 62.8 0.2 . 1 . . . . 18 SER CB . 16060 1 93 . 1 1 18 18 SER N N 15 120.5 0.4 . 9 . . . . 18 SER N a 16060 1 94 . 1 1 19 19 GLY C C 13 174.1 0.2 . 9 . . . . 19 GLY C . 16060 1 95 . 1 1 19 19 GLY CA C 13 45.0 0.2 . 9 . . . . 19 GLY CA a 16060 1 96 . 1 1 19 19 GLY N N 15 112.6 0.4 . 9 . . . . 19 GLY N . 16060 1 97 . 1 1 20 20 GLU C C 13 175.8 0.2 . 9 . . . . 20 GLU C . 16060 1 98 . 1 1 20 20 GLU CA C 13 55.6 0.2 . 1 . . . . 20 GLU CA . 16060 1 99 . 1 1 20 20 GLU CB C 13 30.9 0.2 . 1 . . . . 20 GLU CB . 16060 1 100 . 1 1 20 20 GLU CD C 13 181.5 0.2 . 9 . . . . 20 GLU CD c 16060 1 101 . 1 1 20 20 GLU CG C 13 34.5 0.2 . 9 . . . . 20 GLU CG . 16060 1 102 . 1 1 20 20 GLU N N 15 117.5 0.4 . 9 . . . . 20 GLU N . 16060 1 103 . 1 1 21 21 THR C C 13 174.0 0.2 . 1 . . . . 21 THR C . 16060 1 104 . 1 1 21 21 THR CA C 13 61.4 0.2 . 1 . . . . 21 THR CA . 16060 1 105 . 1 1 21 21 THR CB C 13 69.4 0.2 . 1 . . . . 21 THR CB . 16060 1 106 . 1 1 21 21 THR CG2 C 13 21.8 0.2 . 1 . . . . 21 THR CG2 a 16060 1 107 . 1 1 21 21 THR N N 15 109.5 0.4 . 1 . . . . 21 THR N . 16060 1 108 . 1 1 22 22 ASN C C 13 173.7 0.2 . 1 . . . . 22 ASN C . 16060 1 109 . 1 1 22 22 ASN CA C 13 52.3 0.2 . 1 . . . . 22 ASN CA . 16060 1 110 . 1 1 22 22 ASN CB C 13 44.4 0.2 . 1 . . . . 22 ASN CB . 16060 1 111 . 1 1 23 23 CYS C C 13 174.6 0.2 . 9 . . . . 23 CYS C . 16060 1 112 . 1 1 23 23 CYS CA C 13 52.6 0.2 . 1 . . . . 23 CYS CA . 16060 1 113 . 1 1 23 23 CYS CB C 13 39.6 0.2 . 1 . . . . 23 CYS CB . 16060 1 114 . 1 1 23 23 CYS N N 15 116.2 0.4 . 1 . . . . 23 CYS N . 16060 1 115 . 1 1 24 24 TYR C C 13 175.1 0.2 . 9 . . . . 24 TYR C . 16060 1 116 . 1 1 24 24 TYR CA C 13 56.2 0.2 . 1 . . . . 24 TYR CA . 16060 1 117 . 1 1 24 24 TYR CB C 13 41.8 0.2 . 9 . . . . 24 TYR CB . 16060 1 118 . 1 1 24 24 TYR CD1 C 13 133.2 0.2 . 1 . . . . 24 TYR CD1 a 16060 1 119 . 1 1 24 24 TYR CD2 C 13 134.8 0.2 . 1 . . . . 24 TYR CD2 a 16060 1 120 . 1 1 24 24 TYR CE1 C 13 117.4 0.2 . 1 . . . . 24 TYR CE1 . 16060 1 121 . 1 1 24 24 TYR CE2 C 13 116.5 0.2 . 1 . . . . 24 TYR CE2 a 16060 1 122 . 1 1 24 24 TYR CG C 13 129.9 0.2 . 1 . . . . 24 TYR CG c 16060 1 123 . 1 1 24 24 TYR CZ C 13 157.7 0.3 . 1 . . . . 24 TYR CZ . 16060 1 124 . 1 1 24 24 TYR N N 15 113.1 0.4 . 1 . . . . 24 TYR N a 16060 1 125 . 1 1 25 25 LYS C C 13 172.5 0.2 . 1 . . . . 25 LYS C a 16060 1 126 . 1 1 25 25 LYS CA C 13 56.1 0.2 . 1 . . . . 25 LYS CA . 16060 1 127 . 1 1 25 25 LYS CB C 13 37.3 0.2 . 1 . . . . 25 LYS CB . 16060 1 128 . 1 1 25 25 LYS CD C 13 29.8 0.2 . 1 . . . . 25 LYS CD . 16060 1 129 . 1 1 25 25 LYS CE C 13 41.7 0.2 . 9 . . . . 25 LYS CE . 16060 1 130 . 1 1 25 25 LYS CG C 13 26.3 0.2 . 1 . . . . 25 LYS CG . 16060 1 131 . 1 1 25 25 LYS N N 15 126.7 0.4 . 1 . . . . 25 LYS N b 16060 1 132 . 1 1 26 26 LYS C C 13 174.4 0.2 . 9 . . . . 26 LYS C . 16060 1 133 . 1 1 26 26 LYS CA C 13 54.0 0.2 . 1 . . . . 26 LYS CA . 16060 1 134 . 1 1 26 26 LYS CB C 13 38.5 0.2 . 1 . . . . 26 LYS CB a 16060 1 135 . 1 1 26 26 LYS CD C 13 31.1 0.2 . 1 . . . . 26 LYS CD a 16060 1 136 . 1 1 26 26 LYS CE C 13 42.2 0.2 . 1 . . . . 26 LYS CE a 16060 1 137 . 1 1 26 26 LYS CG C 13 25.3 0.2 . 1 . . . . 26 LYS CG . 16060 1 138 . 1 1 26 26 LYS N N 15 132.3 0.4 . 1 . . . . 26 LYS N b 16060 1 139 . 1 1 27 27 TRP C C 13 173.3 0.2 . 9 . . . . 27 TRP C . 16060 1 140 . 1 1 27 27 TRP CA C 13 57.3 0.2 . 1 . . . . 27 TRP CA . 16060 1 141 . 1 1 27 27 TRP CB C 13 34.3 0.2 . 1 . . . . 27 TRP CB . 16060 1 142 . 1 1 27 27 TRP CD1 C 13 127.3 0.2 . 1 . . . . 27 TRP CD1 . 16060 1 143 . 1 1 27 27 TRP CD2 C 13 130.0 0.2 . 1 . . . . 27 TRP CD2 . 16060 1 144 . 1 1 27 27 TRP CE2 C 13 139.8 0.2 . 1 . . . . 27 TRP CE2 c 16060 1 145 . 1 1 27 27 TRP CE3 C 13 122.1 0.2 . 9 . . . . 27 TRP CE3 a 16060 1 146 . 1 1 27 27 TRP CG C 13 112.2 0.2 . 1 . . . . 27 TRP CG c 16060 1 147 . 1 1 27 27 TRP CH2 C 13 124.5 0.2 . 1 . . . . 27 TRP CH2 . 16060 1 148 . 1 1 27 27 TRP CZ2 C 13 115.4 0.2 . 9 . . . . 27 TRP CZ2 . 16060 1 149 . 1 1 27 27 TRP CZ3 C 13 122.3 0.2 . 9 . . . . 27 TRP CZ3 . 16060 1 150 . 1 1 27 27 TRP N N 15 125.3 0.4 . 1 . . . . 27 TRP N b 16060 1 151 . 1 1 27 27 TRP NE1 N 15 133.3 0.4 . 9 . . . . 27 TRP NE1 a 16060 1 152 . 1 1 28 28 TRP C C 13 172.1 0.2 . 1 . . . . 28 TRP C a 16060 1 153 . 1 1 28 28 TRP CA C 13 56.9 0.2 . 1 . . . . 28 TRP CA . 16060 1 154 . 1 1 28 28 TRP CB C 13 32.1 0.2 . 9 . . . . 28 TRP CB . 16060 1 155 . 1 1 28 28 TRP CD1 C 13 127.3 0.2 . 1 . . . . 28 TRP CD1 c 16060 1 156 . 1 1 28 28 TRP CD2 C 13 130.0 0.2 . 1 . . . . 28 TRP CD2 . 16060 1 157 . 1 1 28 28 TRP CE2 C 13 139.5 0.2 . 1 . . . . 28 TRP CE2 c 16060 1 158 . 1 1 28 28 TRP CE3 C 13 121.3 0.2 . 1 . . . . 28 TRP CE3 . 16060 1 159 . 1 1 28 28 TRP CG C 13 112.3 0.2 . 1 . . . . 28 TRP CG . 16060 1 160 . 1 1 28 28 TRP CH2 C 13 123.8 0.2 . 1 . . . . 28 TRP CH2 . 16060 1 161 . 1 1 28 28 TRP CZ2 C 13 115.1 0.2 . 9 . . . . 28 TRP CZ2 . 16060 1 162 . 1 1 28 28 TRP CZ3 C 13 120.9 0.2 . 9 . . . . 28 TRP CZ3 . 16060 1 163 . 1 1 28 28 TRP N N 15 121.6 0.4 . 1 . . . . 28 TRP N b 16060 1 164 . 1 1 28 28 TRP NE1 N 15 132.3 0.4 . 1 . . . . 28 TRP NE1 b 16060 1 165 . 1 1 29 29 SER C C 13 173.7 0.2 . 9 . . . . 29 SER C . 16060 1 166 . 1 1 29 29 SER CA C 13 56.6 0.2 . 1 . . . . 29 SER CA a 16060 1 167 . 1 1 29 29 SER CB C 13 65.9 0.2 . 1 . . . . 29 SER CB a 16060 1 168 . 1 1 29 29 SER N N 15 112.8 0.4 . 1 . . . . 29 SER N . 16060 1 169 . 1 1 30 30 ASP C C 13 176.5 0.2 . 1 . . . . 30 ASP C . 16060 1 170 . 1 1 30 30 ASP CA C 13 51.9 0.2 . 1 . . . . 30 ASP CA a 16060 1 171 . 1 1 30 30 ASP CB C 13 41.7 0.2 . 1 . . . . 30 ASP CB . 16060 1 172 . 1 1 30 30 ASP N N 15 124.4 0.4 . 9 . . . . 30 ASP N . 16060 1 173 . 1 1 31 31 HIS C C 13 175.1 0.2 . 9 . . . . 31 HIS C . 16060 1 174 . 1 1 31 31 HIS CA C 13 58.1 0.2 . 1 . . . . 31 HIS CA a 16060 1 175 . 1 1 31 31 HIS CB C 13 28.5 0.2 . 1 . . . . 31 HIS CB b 16060 1 176 . 1 1 31 31 HIS CD2 C 13 121.5 0.2 . 1 . . . . 31 HIS CD2 b 16060 1 177 . 1 1 31 31 HIS CE1 C 13 138.4 0.2 . 1 . . . . 31 HIS CE1 b 16060 1 178 . 1 1 31 31 HIS CG C 13 130.4 0.2 . 1 . . . . 31 HIS CG c 16060 1 179 . 1 1 31 31 HIS N N 15 117.1 0.4 . 9 . . . . 31 HIS N . 16060 1 180 . 1 1 32 32 ARG C C 13 175.5 0.2 . 1 . . . . 32 ARG C . 16060 1 181 . 1 1 32 32 ARG CA C 13 56.1 0.2 . 9 . . . . 32 ARG CA a 16060 1 182 . 1 1 32 32 ARG CB C 13 30.2 0.2 . 9 . . . . 32 ARG CB . 16060 1 183 . 1 1 32 32 ARG CD C 13 43.3 0.2 . 9 . . . . 32 ARG CD . 16060 1 184 . 1 1 32 32 ARG CG C 13 27.1 0.2 . 9 . . . . 32 ARG CG . 16060 1 185 . 1 1 32 32 ARG CZ C 13 159.6 0.5 . 5 . . . . 32 ARG CZ d 16060 1 186 . 1 1 32 32 ARG N N 15 117.5 0.5 . 9 . . . . 32 ARG N . 16060 1 187 . 1 1 33 33 GLY C C 13 172.8 0.2 . 9 . . . . 33 GLY C a 16060 1 188 . 1 1 33 33 GLY CA C 13 46.5 0.2 . 1 . . . . 33 GLY CA b 16060 1 189 . 1 1 33 33 GLY N N 15 107.3 0.4 . 1 . . . . 33 GLY N b 16060 1 190 . 1 1 34 34 THR C C 13 171.3 0.2 . 1 . . . . 34 THR C b 16060 1 191 . 1 1 34 34 THR CA C 13 62.2 0.2 . 1 . . . . 34 THR CA . 16060 1 192 . 1 1 34 34 THR CB C 13 70.6 0.2 . 1 . . . . 34 THR CB . 16060 1 193 . 1 1 34 34 THR CG2 C 13 21.1 0.2 . 1 . . . . 34 THR CG2 . 16060 1 194 . 1 1 34 34 THR N N 15 118.6 0.4 . 1 . . . . 34 THR N b 16060 1 195 . 1 1 35 35 ILE C C 13 173.3 0.2 . 9 . . . . 35 ILE C . 16060 1 196 . 1 1 35 35 ILE CA C 13 60.2 0.2 . 1 . . . . 35 ILE CA . 16060 1 197 . 1 1 35 35 ILE CB C 13 40.6 0.2 . 1 . . . . 35 ILE CB b 16060 1 198 . 1 1 35 35 ILE CD1 C 13 14.3 0.2 . 1 . . . . 35 ILE CD1 b 16060 1 199 . 1 1 35 35 ILE CG1 C 13 28.0 0.2 . 1 . . . . 35 ILE CG1 . 16060 1 200 . 1 1 35 35 ILE CG2 C 13 19.4 0.2 . 1 . . . . 35 ILE CG2 b 16060 1 201 . 1 1 35 35 ILE N N 15 130.5 0.4 . 1 . . . . 35 ILE N . 16060 1 202 . 1 1 36 36 ILE C C 13 175.5 0.2 . 9 . . . . 36 ILE C . 16060 1 203 . 1 1 36 36 ILE CA C 13 59.2 0.2 . 1 . . . . 36 ILE CA a 16060 1 204 . 1 1 36 36 ILE CB C 13 41.3 0.2 . 1 . . . . 36 ILE CB a 16060 1 205 . 1 1 36 36 ILE CD1 C 13 14.7 0.2 . 1 . . . . 36 ILE CD1 . 16060 1 206 . 1 1 36 36 ILE CG1 C 13 26.4 0.2 . 1 . . . . 36 ILE CG1 a 16060 1 207 . 1 1 36 36 ILE CG2 C 13 19.2 0.2 . 1 . . . . 36 ILE CG2 . 16060 1 208 . 1 1 36 36 ILE N N 15 120.8 0.4 . 1 . . . . 36 ILE N a 16060 1 209 . 1 1 37 37 GLU CA C 13 53.8 0.2 . 1 . . . . 37 GLU CA . 16060 1 210 . 1 1 37 37 GLU CB C 13 32.1 0.2 . 9 . . . . 37 GLU CB a 16060 1 211 . 1 1 37 37 GLU CG C 13 35.7 0.2 . 9 . . . . 37 GLU CG a 16060 1 212 . 1 1 37 37 GLU N N 15 127.2 0.4 . 1 . . . . 37 GLU N . 16060 1 213 . 1 1 38 38 ARG C C 13 175.4 0.2 . 1 . . . . 38 ARG C . 16060 1 214 . 1 1 38 38 ARG CA C 13 53.6 0.2 . 9 . . . . 38 ARG CA . 16060 1 215 . 1 1 38 38 ARG CB C 13 34.7 0.2 . 1 . . . . 38 ARG CB . 16060 1 216 . 1 1 38 38 ARG CD C 13 44.0 0.2 . 1 . . . . 38 ARG CD . 16060 1 217 . 1 1 38 38 ARG CG C 13 28.8 0.2 . 9 . . . . 38 ARG CG . 16060 1 218 . 1 1 38 38 ARG CZ C 13 159.6 0.5 . 5 . . . . 38 ARG CZ d 16060 1 219 . 1 1 38 38 ARG N N 15 122.9 0.4 . 1 . . . . 38 ARG N . 16060 1 220 . 1 1 39 39 GLY C C 13 172.0 0.2 . 9 . . . . 39 GLY C . 16060 1 221 . 1 1 39 39 GLY CA C 13 46.5 0.2 . 1 . . . . 39 GLY CA . 16060 1 222 . 1 1 39 39 GLY N N 15 104.2 0.4 . 1 . . . . 39 GLY N . 16060 1 223 . 1 1 40 40 CYS C C 13 174.6 0.4 . 9 . . . . 40 CYS C . 16060 1 224 . 1 1 40 40 CYS CA C 13 56.7 0.2 . 1 . . . . 40 CYS CA a 16060 1 225 . 1 1 40 40 CYS CB C 13 45.0 0.4 . 9 . . . . 40 CYS CB a 16060 1 226 . 1 1 40 40 CYS N N 15 118.9 0.4 . 1 . . . . 40 CYS N . 16060 1 227 . 1 1 41 41 GLY C C 13 170.9 0.2 . 1 . . . . 41 GLY C . 16060 1 228 . 1 1 41 41 GLY CA C 13 43.4 0.2 . 1 . . . . 41 GLY CA a 16060 1 229 . 1 1 41 41 GLY N N 15 111.3 0.4 . 1 . . . . 41 GLY N . 16060 1 230 . 1 1 42 42 CYS C C 13 171.1 0.2 . 1 . . . . 42 CYS C c 16060 1 231 . 1 1 42 42 CYS CA C 13 53.3 0.2 . 1 . . . . 42 CYS CA . 16060 1 232 . 1 1 42 42 CYS CB C 13 37.6 0.2 . 1 . . . . 42 CYS CB . 16060 1 233 . 1 1 42 42 CYS N N 15 113.2 0.4 . 1 . . . . 42 CYS N . 16060 1 234 . 1 1 43 43 PRO C C 13 174.8 0.2 . 1 . . . . 43 PRO C . 16060 1 235 . 1 1 43 43 PRO CA C 13 62.3 0.2 . 1 . . . . 43 PRO CA . 16060 1 236 . 1 1 43 43 PRO CB C 13 32.3 0.2 . 1 . . . . 43 PRO CB . 16060 1 237 . 1 1 43 43 PRO CD C 13 50.2 0.2 . 1 . . . . 43 PRO CD . 16060 1 238 . 1 1 43 43 PRO CG C 13 25.2 0.2 . 1 . . . . 43 PRO CG . 16060 1 239 . 1 1 43 43 PRO N N 15 139.1 0.4 . 1 . . . . 43 PRO N . 16060 1 240 . 1 1 44 44 LYS C C 13 177.6 0.2 . 9 . . . . 44 LYS C . 16060 1 241 . 1 1 44 44 LYS CA C 13 55.5 0.2 . 1 . . . . 44 LYS CA . 16060 1 242 . 1 1 44 44 LYS CB C 13 32.4 0.2 . 9 . . . . 44 LYS CB . 16060 1 243 . 1 1 44 44 LYS CD C 13 29.1 0.2 . 1 . . . . 44 LYS CD . 16060 1 244 . 1 1 44 44 LYS CE C 13 42.0 0.2 . 9 . . . . 44 LYS CE . 16060 1 245 . 1 1 44 44 LYS CG C 13 24.9 0.2 . 9 . . . . 44 LYS CG . 16060 1 246 . 1 1 44 44 LYS N N 15 117.2 0.4 . 9 . . . . 44 LYS N . 16060 1 247 . 1 1 45 45 VAL C C 13 175.3 0.2 . 1 . . . . 45 VAL C . 16060 1 248 . 1 1 45 45 VAL CA C 13 58.3 0.2 . 1 . . . . 45 VAL CA b 16060 1 249 . 1 1 45 45 VAL CB C 13 35.4 0.2 . 1 . . . . 45 VAL CB a 16060 1 250 . 1 1 45 45 VAL CG1 C 13 18.2 0.2 . 1 . . . . 45 VAL CG1 a 16060 1 251 . 1 1 45 45 VAL CG2 C 13 22.4 0.2 . 1 . . . . 45 VAL CG2 . 16060 1 252 . 1 1 45 45 VAL N N 15 116.9 0.4 . 9 . . . . 45 VAL N . 16060 1 253 . 1 1 46 46 LYS C C 13 173.4 0.2 . 9 . . . . 46 LYS C c 16060 1 254 . 1 1 46 46 LYS CA C 13 55.5 0.5 . 1 . . . . 46 LYS CA a 16060 1 255 . 1 1 46 46 LYS CB C 13 31.4 0.5 . 9 . . . . 46 LYS CB a 16060 1 256 . 1 1 46 46 LYS CD C 13 29.1 0.2 . 9 . . . . 46 LYS CD . 16060 1 257 . 1 1 46 46 LYS CE C 13 42.0 0.2 . 9 . . . . 46 LYS CE . 16060 1 258 . 1 1 46 46 LYS CG C 13 26.4 0.2 . 9 . . . . 46 LYS CG b 16060 1 259 . 1 1 46 46 LYS N N 15 123.2 0.4 . 9 . . . . 46 LYS N . 16060 1 260 . 1 1 47 47 PRO C C 13 177.5 0.2 . 1 . . . . 47 PRO C . 16060 1 261 . 1 1 47 47 PRO CA C 13 63.7 0.2 . 1 . . . . 47 PRO CA . 16060 1 262 . 1 1 47 47 PRO CB C 13 31.6 0.2 . 1 . . . . 47 PRO CB . 16060 1 263 . 1 1 47 47 PRO CD C 13 50.3 0.2 . 1 . . . . 47 PRO CD . 16060 1 264 . 1 1 47 47 PRO CG C 13 27.8 0.2 . 1 . . . . 47 PRO CG . 16060 1 265 . 1 1 47 47 PRO N N 15 134.6 0.4 . 1 . . . . 47 PRO N c 16060 1 266 . 1 1 48 48 GLY CA C 13 45.0 0.2 . 1 . . . . 48 GLY CA . 16060 1 267 . 1 1 48 48 GLY N N 15 112.5 0.4 . 1 . . . . 48 GLY N . 16060 1 268 . 1 1 49 49 VAL C C 13 174.1 0.2 . 1 . . . . 49 VAL C a 16060 1 269 . 1 1 49 49 VAL CA C 13 62.9 0.2 . 1 . . . . 49 VAL CA b 16060 1 270 . 1 1 49 49 VAL CB C 13 31.7 0.2 . 1 . . . . 49 VAL CB b 16060 1 271 . 1 1 49 49 VAL CG1 C 13 21.8 0.2 . 1 . . . . 49 VAL CG1 . 16060 1 272 . 1 1 49 49 VAL CG2 C 13 23.0 0.2 . 1 . . . . 49 VAL CG2 b 16060 1 273 . 1 1 49 49 VAL N N 15 122.6 0.4 . 1 . . . . 49 VAL N b 16060 1 274 . 1 1 50 50 ASN C C 13 172.8 0.2 . 9 . . . . 50 ASN C . 16060 1 275 . 1 1 50 50 ASN CA C 13 53.4 0.2 . 1 . . . . 50 ASN CA a 16060 1 276 . 1 1 50 50 ASN CB C 13 38.5 0.2 . 9 . . . . 50 ASN CB . 16060 1 277 . 1 1 50 50 ASN N N 15 124.8 0.4 . 9 . . . . 50 ASN N . 16060 1 278 . 1 1 51 51 LEU C C 13 175.3 0.2 . 1 . . . . 51 LEU C . 16060 1 279 . 1 1 51 51 LEU CA C 13 54.4 0.2 . 1 . . . . 51 LEU CA . 16060 1 280 . 1 1 51 51 LEU CB C 13 47.0 0.2 . 1 . . . . 51 LEU CB . 16060 1 281 . 1 1 51 51 LEU CD1 C 13 24.1 0.2 . 1 . . . . 51 LEU CD1 . 16060 1 282 . 1 1 51 51 LEU CD2 C 13 27.6 0.2 . 1 . . . . 51 LEU CD2 . 16060 1 283 . 1 1 51 51 LEU CG C 13 27.8 0.2 . 1 . . . . 51 LEU CG . 16060 1 284 . 1 1 51 51 LEU N N 15 121.6 0.4 . 1 . . . . 51 LEU N . 16060 1 285 . 1 1 52 52 ASN C C 13 174.1 0.2 . 9 . . . . 52 ASN C . 16060 1 286 . 1 1 52 52 ASN CA C 13 52.8 0.2 . 1 . . . . 52 ASN CA . 16060 1 287 . 1 1 52 52 ASN CB C 13 42.6 0.2 . 1 . . . . 52 ASN CB . 16060 1 288 . 1 1 52 52 ASN N N 15 125.4 0.4 . 1 . . . . 52 ASN N . 16060 1 289 . 1 1 53 53 CYS C C 13 172.2 0.2 . 1 . . . . 53 CYS C . 16060 1 290 . 1 1 53 53 CYS CA C 13 53.5 0.2 . 1 . . . . 53 CYS CA . 16060 1 291 . 1 1 53 53 CYS CB C 13 43.4 0.2 . 1 . . . . 53 CYS CB . 16060 1 292 . 1 1 53 53 CYS N N 15 122.9 0.2 . 1 . . . . 53 CYS N . 16060 1 293 . 1 1 54 54 CYS C C 13 174.3 0.2 . 9 . . . . 54 CYS C . 16060 1 294 . 1 1 54 54 CYS CA C 13 54.4 0.2 . 1 . . . . 54 CYS CA . 16060 1 295 . 1 1 54 54 CYS CB C 13 45.8 0.2 . 1 . . . . 54 CYS CB . 16060 1 296 . 1 1 54 54 CYS N N 15 120.1 0.4 . 1 . . . . 54 CYS N . 16060 1 297 . 1 1 55 55 ARG C C 13 175.3 0.2 . 9 . . . . 55 ARG C . 16060 1 298 . 1 1 55 55 ARG CA C 13 56.9 0.2 . 1 . . . . 55 ARG CA . 16060 1 299 . 1 1 55 55 ARG CB C 13 32.3 0.2 . 1 . . . . 55 ARG CB . 16060 1 300 . 1 1 55 55 ARG CD C 13 43.4 0.2 . 1 . . . . 55 ARG CD . 16060 1 301 . 1 1 55 55 ARG CG C 13 27.0 0.2 . 1 . . . . 55 ARG CG . 16060 1 302 . 1 1 55 55 ARG CZ C 13 159.6 0.5 . 5 . . . . 55 ARG CZ d 16060 1 303 . 1 1 55 55 ARG N N 15 118.2 0.5 . 1 . . . . 55 ARG N . 16060 1 304 . 1 1 56 56 THR C C 13 173.4 0.2 . 1 . . . . 56 THR C . 16060 1 305 . 1 1 56 56 THR CA C 13 59.8 0.2 . 1 . . . . 56 THR CA . 16060 1 306 . 1 1 56 56 THR CB C 13 71.7 0.2 . 1 . . . . 56 THR CB . 16060 1 307 . 1 1 56 56 THR CG2 C 13 22.3 0.2 . 1 . . . . 56 THR CG2 . 16060 1 308 . 1 1 56 56 THR N N 15 111.7 0.4 . 1 . . . . 56 THR N b 16060 1 309 . 1 1 57 57 ASP C C 13 177.5 0.2 . 1 . . . . 57 ASP C . 16060 1 310 . 1 1 57 57 ASP CA C 13 55.9 0.2 . 1 . . . . 57 ASP CA . 16060 1 311 . 1 1 57 57 ASP CB C 13 41.2 0.2 . 1 . . . . 57 ASP CB . 16060 1 312 . 1 1 57 57 ASP CG C 13 179.1 0.2 . 1 . . . . 57 ASP CG c 16060 1 313 . 1 1 57 57 ASP N N 15 119.5 0.5 . 9 . . . . 57 ASP N . 16060 1 314 . 1 1 58 58 ARG C C 13 175.4 0.2 . 1 . . . . 58 ARG C . 16060 1 315 . 1 1 58 58 ARG CA C 13 58.2 0.2 . 1 . . . . 58 ARG CA . 16060 1 316 . 1 1 58 58 ARG CB C 13 26.5 0.2 . 1 . . . . 58 ARG CB . 16060 1 317 . 1 1 58 58 ARG CD C 13 42.5 0.2 . 1 . . . . 58 ARG CD . 16060 1 318 . 1 1 58 58 ARG CG C 13 28.7 0.2 . 1 . . . . 58 ARG CG . 16060 1 319 . 1 1 58 58 ARG CZ C 13 159.6 0.5 . 5 . . . . 58 ARG CZ d 16060 1 320 . 1 1 58 58 ARG N N 15 114.0 0.4 . 1 . . . . 58 ARG N c 16060 1 321 . 1 1 59 59 CYS C C 13 174.2 0.2 . 9 . . . . 59 CYS C . 16060 1 322 . 1 1 59 59 CYS CA C 13 57.1 0.2 . 1 . . . . 59 CYS CA . 16060 1 323 . 1 1 59 59 CYS CB C 13 45.1 0.2 . 1 . . . . 59 CYS CB . 16060 1 324 . 1 1 59 59 CYS N N 15 113.5 0.4 . 9 . . . . 59 CYS N a 16060 1 325 . 1 1 60 60 ASN C C 13 173.4 0.2 . 9 . . . . 60 ASN C a 16060 1 326 . 1 1 60 60 ASN CA C 13 52.8 0.2 . 1 . . . . 60 ASN CA . 16060 1 327 . 1 1 60 60 ASN CB C 13 36.6 0.2 . 1 . . . . 60 ASN CB a 16060 1 328 . 1 1 60 60 ASN N N 15 121.7 0.4 . 1 . . . . 60 ASN N . 16060 1 329 . 1 1 61 61 ASN C C 13 177.7 0.2 . 9 . . . . 61 ASN C c 16060 1 330 . 1 1 61 61 ASN CA C 13 56.1 0.2 . 9 . . . . 61 ASN CA . 16060 1 331 . 1 1 61 61 ASN CB C 13 41.2 0.2 . 9 . . . . 61 ASN CB b 16060 1 332 . 1 1 61 61 ASN N N 15 121.9 0.4 . 9 . . . . 61 ASN N . 16060 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 185 16060 1 1 218 16060 1 1 302 16060 1 1 319 16060 1 stop_ save_