data_27960 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27960 _Entry.Title ; NMR backbone and sidechain assignments of apo-pyoverdine PvdI, a siderophore from Pseudomonas aeruginosa ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-06-25 _Entry.Accession_date 2019-06-25 _Entry.Last_release_date 2019-06-25 _Entry.Original_release_date 2019-06-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Xu Wang . . . . 27960 2 Quinn Kleerekoper . . . . 27960 3 Shujuan Lai . . . . 27960 4 Natalia Kirienko . . . . 27960 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27960 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 41 27960 '15N chemical shifts' 12 27960 '1H chemical shifts' 69 27960 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 2 . . 2020-09-24 2019-06-25 update BMRB 'update entry citation' 27960 1 . . 2020-09-17 2019-06-25 original author 'original release' 27960 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27960 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32962519 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Identification and validation of a novel anti-virulent that binds to pyoverdine and inhibits its function ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Virulence _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2150-5608 _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 1293 _Citation.Page_last 1309 _Citation.Year 2020 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xu Wang . . . . 27960 1 2 Quinn Kleerekoper . . . . 27960 1 3 Alexey Revtovicha . V. . . 27960 1 4 Donghoon Kang . . . . 27960 1 5 Natalia Kirienko . V. . . 27960 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'P. aeruginosa' 27960 1 pyoverdine 27960 1 'virulence inhibition' 27960 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27960 _Assembly.ID 1 _Assembly.Name pyoverdine _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 'apo Pvd1' 1 $pyoverdine A . yes native no no . . . 27960 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pyoverdine _Entity.Sf_category entity _Entity.Sf_framecode pyoverdine _Entity.Entry_ID 27960 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name pyoverdine _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 ; XXSRSXKXTT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '1,X 2,X 3,S 4,R 5,S 6,X 7,K 8,X 9,T 10,T.' _Entity.Polymer_author_seq_details '1, succinate 2, chromophore 3, D-Ser 4, L-Arg 5, D-Ser 6, L-FoOHOrn 7, L-Lys 8, L-FoOHOrn 9, L-Thr 10, L-Thr.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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_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 . SUC . 27960 1 2 . CHR . 27960 1 3 . DSN . 27960 1 4 . ARG . 27960 1 5 . DSN . 27960 1 6 . FOH . 27960 1 7 . LYS . 27960 1 8 . FOH . 27960 1 9 . THR . 27960 1 10 . THR . 27960 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 . SUC 1 1 27960 1 . CHR 2 2 27960 1 . DSN 3 3 27960 1 . ARG 4 4 27960 1 . DSN 5 5 27960 1 . FOH 6 6 27960 1 . LYS 7 7 27960 1 . FOH 8 8 27960 1 . THR 9 9 27960 1 . THR 10 10 27960 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 27960 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $pyoverdine . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa PAO1 . . . . . . . . . . . . 27960 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 27960 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $pyoverdine . 'purified from the natural source' 'Pseudomonas aeruginosa' . . . Pseudomonas aeruginosa PAO1 . . none . . N/A . . . 27960 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DSN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSN _Chem_comp.Entry_ID 27960 _Chem_comp.ID DSN _Chem_comp.Provenance PDB _Chem_comp.Name D-SERINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DSN _Chem_comp.PDB_code DSN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code DSN _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O3' _Chem_comp.Formula_weight 105.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BFW _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 27960 DSN C([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27960 DSN InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 InChI InChI 1.03 27960 DSN MTCFGRXMJLQNBG-UWTATZPHSA-N InChIKey InChI 1.03 27960 DSN N[C@H](CO)C(O)=O SMILES_CANONICAL CACTVS 3.341 27960 DSN N[CH](CO)C(O)=O SMILES CACTVS 3.341 27960 DSN O=C(O)C(N)CO SMILES ACDLabs 10.04 27960 DSN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-hydroxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27960 DSN D-serine 'SYSTEMATIC NAME' ACDLabs 10.04 27960 DSN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 2.939 . 10.455 . -1.900 . -0.787 -0.923 0.538 1 . 27960 DSN CA CA CA CA . C . . R 0 . . . 1 no no . . . . 2.468 . 11.798 . -2.190 . -0.469 -2.117 -0.207 2 . 27960 DSN C C C C . C . . N 0 . . . 1 no no . . . . 1.876 . 11.853 . -3.600 . -1.299 -2.093 -1.474 3 . 27960 DSN O O O O . O . . N 0 . . . 1 no no . . . . 0.872 . 11.200 . -3.881 . -1.583 -1.087 -2.112 4 . 27960 DSN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -1.749 -3.331 -1.808 5 . 27960 DSN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 1.430 . 12.251 . -1.161 . 1.014 -2.190 -0.542 6 . 27960 DSN OG OG OG OG . O . . N 0 . . . 1 no no . . . . 1.463 . 11.453 . 0.019 . 1.271 -3.390 -1.262 7 . 27960 DSN H H H H . H . . N 0 . . . 1 no no . . . . 3.333 . 10.418 . -0.960 . -1.409 -0.247 0.132 8 . 27960 DSN H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 3.597 . 10.120 . -2.604 . -0.233 -0.692 1.345 9 . 27960 DSN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.337 . 12.493 . -2.132 . -0.782 -2.950 0.431 10 . 27960 DSN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.367 . 0.034 . -0.875 . -2.322 -3.366 -2.604 11 . 27960 DSN HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 1.545 . 13.333 . -0.920 . 1.622 -2.208 0.368 12 . 27960 DSN HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 0.406 . 12.276 . -1.603 . 1.331 -1.339 -1.154 13 . 27960 DSN HG HG HG HOG . H . . N 0 . . . 1 no no . . . . 0.818 . 11.734 . 0.657 . 1.917 -3.168 -1.952 14 . 27960 DSN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 27960 DSN 2 . SING N H no N 2 . 27960 DSN 3 . SING N H2 no N 3 . 27960 DSN 4 . SING CA C no N 4 . 27960 DSN 5 . SING CA CB no N 5 . 27960 DSN 6 . SING CA HA no N 6 . 27960 DSN 7 . DOUB C O no N 7 . 27960 DSN 8 . SING C OXT no N 8 . 27960 DSN 9 . SING OXT HXT no N 9 . 27960 DSN 10 . SING CB OG no N 10 . 27960 DSN 11 . SING CB HB2 no N 11 . 27960 DSN 12 . SING CB HB3 no N 12 . 27960 DSN 13 . SING OG HG no N 13 . 27960 DSN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27960 _Sample.ID 1 _Sample.Name . _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 pyoverdine '[U-100% 13C; U-100% 15N]' . . 1 $pyoverdine . . 1.2 . . mM . . . . 27960 1 2 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 27960 1 3 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 27960 1 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27960 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27960 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 30 . mM 27960 1 pH 5.8 0.1 pH 27960 1 pressure 1 . atm 27960 1 temperature 278 . K 27960 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 27960 _Software.ID 1 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27960 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 27960 1 . processing 27960 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27960 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27960 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27960 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 27960 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 27960 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 27960 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27960 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27960 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27960 4 . 'data analysis' 27960 4 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 27960 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 27960 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 AMX . 600 . . . 27960 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 27960 _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' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27960 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27960 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27960 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27960 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27960 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27960 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27960 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27960 1 9 '3D CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27960 1 10 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27960 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27960 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 27960 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.25144953 . . . . . 27960 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 27960 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329 . . . . . 27960 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 27960 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err 0.30 _Assigned_chem_shift_list.Chem_shift_15N_err 0.10 _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' . . . 27960 1 2 '2D 1H-13C HSQC aliphatic' . . . 27960 1 3 '3D HNCO' . . . 27960 1 4 '3D HNCA' . . . 27960 1 5 '3D HNCACB' . . . 27960 1 6 '3D HN(CO)CA' . . . 27960 1 7 '3D CBCA(CO)NH' . . . 27960 1 8 '3D 1H-15N TOCSY' . . . 27960 1 9 '3D CCH-TOCSY' . . . 27960 1 10 '3D HNHA' . . . 27960 1 11 '3D 1H-15N NOESY' . . . 27960 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 SUC H H 1 9.84 0.01 . 1 . . . . . 1 SUC H . 27960 1 2 . 1 . 1 1 1 SUC HA1 H 1 2.60 0.05 . 2 . . . . . 1 SUC HA . 27960 1 3 . 1 . 1 1 1 SUC HA2 H 1 2.60 0.05 . 2 . . . . . 1 SUC HA . 27960 1 4 . 1 . 1 1 1 SUC HB1 H 1 2.68 0.05 . 2 . . . . . 1 SUC HB . 27960 1 5 . 1 . 1 1 1 SUC HB2 H 1 2.68 0.05 . 2 . . . . . 1 SUC HB . 27960 1 6 . 1 . 1 1 1 SUC C C 13 180.66 0.10 . 1 . . . . . 1 SUC C . 27960 1 7 . 1 . 1 1 1 SUC CA C 13 35.66 0.30 . 1 . . . . . 1 SUC CA . 27960 1 8 . 1 . 1 1 1 SUC CB C 13 34.86 0.30 . 1 . . . . . 1 SUC CB . 27960 1 9 . 1 . 1 1 1 SUC N N 15 120.59 0.10 . 1 . . . . . 1 SUC N . 27960 1 10 . 1 . 1 2 2 CHR H H 1 8.70 0.01 . 1 . . . . . 2 CHR H . 27960 1 11 . 1 . 1 2 2 CHR H121 H 1 2.44 0.05 . 2 . . . . . 2 CHR H121 . 27960 1 12 . 1 . 1 2 2 CHR H122 H 1 2.67 0.05 . 2 . . . . . 2 CHR H122 . 27960 1 13 . 1 . 1 2 2 CHR H131 H 1 3.37 0.05 . 2 . . . . . 2 CHR H131 . 27960 1 14 . 1 . 1 2 2 CHR H132 H 1 3.68 0.05 . 2 . . . . . 2 CHR H132 . 27960 1 15 . 1 . 1 2 2 CHR H11 H 1 5.76 0.01 . 1 . . . . . 2 CHR H11 . 27960 1 16 . 1 . 1 2 2 CHR C13 C 13 37.76 0.30 . 1 . . . . . 2 CHR C13 . 27960 1 17 . 1 . 1 2 2 CHR C12 C 13 24.70 0.30 . 1 . . . . . 2 CHR C12 . 27960 1 18 . 1 . 1 2 2 CHR C11 C 13 59.40 0.30 . 1 . . . . . 2 CHR C11 . 27960 1 19 . 1 . 1 2 2 CHR N N 15 92.43 0.10 . 1 . . . . . 2 CHR N . 27960 1 20 . 1 . 1 3 3 DSN H H 1 9.96 0.01 . 1 . . . . . 3 SER H . 27960 1 21 . 1 . 1 3 3 DSN HA H 1 4.34 0.05 . 1 . . . . . 3 SER HA . 27960 1 22 . 1 . 1 3 3 DSN HB2 H 1 3.64 0.05 . 2 . . . . . 3 SER HB2 . 27960 1 23 . 1 . 1 3 3 DSN HB3 H 1 3.68 0.05 . 2 . . . . . 3 SER HB3 . 27960 1 24 . 1 . 1 3 3 DSN C C 13 176.15 0.10 . 1 . . . . . 3 SER C . 27960 1 25 . 1 . 1 3 3 DSN CA C 13 60.96 0.30 . 1 . . . . . 3 SER CA . 27960 1 26 . 1 . 1 3 3 DSN CB C 13 63.66 0.30 . 1 . . . . . 3 SER CB . 27960 1 27 . 1 . 1 3 3 DSN N N 15 118.97 0.08 . 1 . . . . . 3 SER N . 27960 1 28 . 1 . 1 4 4 ARG H H 1 8.67 0.01 . 1 . . . . . 4 ARG H . 27960 1 29 . 1 . 1 4 4 ARG HA H 1 4.50 0.05 . 1 . . . . . 4 ARG HA . 27960 1 30 . 1 . 1 4 4 ARG HB2 H 1 1.94 0.05 . 2 . . . . . 4 ARG HB2 . 27960 1 31 . 1 . 1 4 4 ARG HB3 H 1 1.94 0.05 . 2 . . . . . 4 ARG HB3 . 27960 1 32 . 1 . 1 4 4 ARG HG2 H 1 0.93 0.05 . 2 . . . . . 4 ARG HG2 . 27960 1 33 . 1 . 1 4 4 ARG HG3 H 1 1.18 0.05 . 2 . . . . . 4 ARG HG3 . 27960 1 34 . 1 . 1 4 4 ARG HD2 H 1 2.29 0.05 . 2 . . . . . 4 ARG HD2 . 27960 1 35 . 1 . 1 4 4 ARG HD3 H 1 2.77 0.05 . 2 . . . . . 4 ARG HD3 . 27960 1 36 . 1 . 1 4 4 ARG HE H 1 6.62 0.05 . 1 . . . . . 4 ARG HE . 27960 1 37 . 1 . 1 4 4 ARG C C 13 176.40 0.10 . 1 . . . . . 4 ARG C . 27960 1 38 . 1 . 1 4 4 ARG CA C 13 56.06 0.30 . 1 . . . . . 4 ARG CA . 27960 1 39 . 1 . 1 4 4 ARG CB C 13 30.36 0.30 . 1 . . . . . 4 ARG CB . 27960 1 40 . 1 . 1 4 4 ARG CG C 13 27.23 0.30 . 1 . . . . . 4 ARG CG . 27960 1 41 . 1 . 1 4 4 ARG CD C 13 43.40 0.30 . 1 . . . . . 4 ARG CD . 27960 1 42 . 1 . 1 4 4 ARG N N 15 121.30 0.10 . 1 . . . . . 4 ARG N . 27960 1 43 . 1 . 1 4 4 ARG NE N 15 84.79 0.10 . 1 . . . . . 4 ARG NE . 27960 1 44 . 1 . 1 5 5 DSN H H 1 8.46 0.01 . 1 . . . . . 5 SER H . 27960 1 45 . 1 . 1 5 5 DSN HA H 1 4.29 0.05 . 1 . . . . . 5 SER HA . 27960 1 46 . 1 . 1 5 5 DSN HB2 H 1 3.75 0.05 . 2 . . . . . 5 SER HB2 . 27960 1 47 . 1 . 1 5 5 DSN HB3 H 1 3.82 0.05 . 2 . . . . . 5 SER HB3 . 27960 1 48 . 1 . 1 5 5 DSN C C 13 174.93 0.10 . 1 . . . . . 5 SER C . 27960 1 49 . 1 . 1 5 5 DSN CA C 13 61.01 0.30 . 1 . . . . . 5 SER CA . 27960 1 50 . 1 . 1 5 5 DSN CB C 13 63.62 0.30 . 1 . . . . . 5 SER CB . 27960 1 51 . 1 . 1 5 5 DSN N N 15 116.25 0.10 . 1 . . . . . 5 SER N . 27960 1 52 . 1 . 1 6 6 FOH H H 1 8.41 0.01 . 1 . . . . . 6 FOH H . 27960 1 53 . 1 . 1 6 6 FOH HA H 1 4.50 0.05 . 1 . . . . . 6 FOH HA . 27960 1 54 . 1 . 1 6 6 FOH HB2 H 1 1.73 0.05 . 2 . . . . . 6 FOH HB2 . 27960 1 55 . 1 . 1 6 6 FOH HB3 H 1 1.81 0.05 . 2 . . . . . 6 FOH HB3 . 27960 1 56 . 1 . 1 6 6 FOH HG2 H 1 1.54 0.05 . 2 . . . . . 6 FOH HG2 . 27960 1 57 . 1 . 1 6 6 FOH HG3 H 1 1.77 0.05 . 2 . . . . . 6 FOH HG3 . 27960 1 58 . 1 . 1 6 6 FOH HD2 H 1 3.60 0.05 . 2 . . . . . 6 FOH HD2 . 27960 1 59 . 1 . 1 6 6 FOH HD3 H 1 3.60 0.05 . 2 . . . . . 6 FOH HD3 . 27960 1 60 . 1 . 1 6 6 FOH C C 13 175.99 0.10 . 1 . . . . . 6 FOH C . 27960 1 61 . 1 . 1 6 6 FOH CA C 13 56.17 0.30 . 1 . . . . . 6 FOH CA . 27960 1 62 . 1 . 1 6 6 FOH CB C 13 30.59 0.30 . 1 . . . . . 6 FOH CB . 27960 1 63 . 1 . 1 6 6 FOH CG C 13 25.27 0.30 . 1 . . . . . 6 FOH CG . 27960 1 64 . 1 . 1 6 6 FOH CD C 13 52.50 0.30 . 1 . . . . . 6 FOH CD . 27960 1 65 . 1 . 1 6 6 FOH N N 15 121.66 0.10 . 1 . . . . . 6 FOH N . 27960 1 66 . 1 . 1 7 7 LYS H H 1 8.41 0.01 . 1 . . . . . 7 LYS H . 27960 1 67 . 1 . 1 7 7 LYS HA H 1 4.28 0.05 . 1 . . . . . 7 LYS HA . 27960 1 68 . 1 . 1 7 7 LYS HB2 H 1 1.76 0.05 . 2 . . . . . 7 LYS HB2 . 27960 1 69 . 1 . 1 7 7 LYS HB3 H 1 1.76 0.05 . 2 . . . . . 7 LYS HB3 . 27960 1 70 . 1 . 1 7 7 LYS HG2 H 1 1.17 0.05 . 2 . . . . . 7 LYS HG2 . 27960 1 71 . 1 . 1 7 7 LYS HG3 H 1 1.30 0.05 . 2 . . . . . 7 LYS HG3 . 27960 1 72 . 1 . 1 7 7 LYS HD2 H 1 1.51 0.05 . 2 . . . . . 7 LYS HD2 . 27960 1 73 . 1 . 1 7 7 LYS HD3 H 1 1.51 0.05 . 2 . . . . . 7 LYS HD3 . 27960 1 74 . 1 . 1 7 7 LYS HE2 H 1 3.12 0.05 . 2 . . . . . 7 LYS HE2 . 27960 1 75 . 1 . 1 7 7 LYS HE3 H 1 3.37 0.05 . 2 . . . . . 7 LYS HE3 . 27960 1 76 . 1 . 1 7 7 LYS HZ1 H 1 8.07 0.01 . 1 . . . . . 7 LYS HZ . 27960 1 77 . 1 . 1 7 7 LYS HZ2 H 1 8.07 0.01 . 1 . . . . . 7 LYS HZ . 27960 1 78 . 1 . 1 7 7 LYS HZ3 H 1 8.07 0.01 . 1 . . . . . 7 LYS HZ . 27960 1 79 . 1 . 1 7 7 LYS C C 13 176.62 0.10 . 1 . . . . . 7 LYS C . 27960 1 80 . 1 . 1 7 7 LYS CA C 13 56.47 0.30 . 1 . . . . . 7 LYS CA . 27960 1 81 . 1 . 1 7 7 LYS CB C 13 33.42 0.30 . 1 . . . . . 7 LYS CB . 27960 1 82 . 1 . 1 7 7 LYS CG C 13 24.33 0.30 . 1 . . . . . 7 LYS CG . 27960 1 83 . 1 . 1 7 7 LYS CD C 13 30.19 0.30 . 1 . . . . . 7 LYS CD . 27960 1 84 . 1 . 1 7 7 LYS CE C 13 42.21 0.30 . 1 . . . . . 7 LYS CE . 27960 1 85 . 1 . 1 7 7 LYS N N 15 123.96 0.10 . 1 . . . . . 7 LYS N . 27960 1 86 . 1 . 1 7 7 LYS NZ N 15 121.93 0.10 . 1 . . . . . 7 LYS NZ . 27960 1 87 . 1 . 1 8 8 FOH H H 1 8.79 0.01 . 1 . . . . . 8 FOH H . 27960 1 88 . 1 . 1 8 8 FOH HA H 1 4.30 0.05 . 2 . . . . . 8 FOH HA . 27960 1 89 . 1 . 1 8 8 FOH HB2 H 1 1.82 0.05 . 2 . . . . . 8 FOH HB2 . 27960 1 90 . 1 . 1 8 8 FOH HB3 H 1 1.90 0.05 . 2 . . . . . 8 FOH HB3 . 27960 1 91 . 1 . 1 8 8 FOH HG2 H 1 1.76 0.05 . 2 . . . . . 8 FOH HG2 . 27960 1 92 . 1 . 1 8 8 FOH HG3 H 1 1.86 0.05 . 2 . . . . . 8 FOH HG3 . 27960 1 93 . 1 . 1 8 8 FOH HD2 H 1 3.60 0.05 . 2 . . . . . 8 FOH HD2 . 27960 1 94 . 1 . 1 8 8 FOH HD3 H 1 3.60 0.05 . 2 . . . . . 8 FOH HD3 . 27960 1 95 . 1 . 1 8 8 FOH C C 13 177.56 0.10 . 1 . . . . . 8 FOH C . 27960 1 96 . 1 . 1 8 8 FOH CA C 13 57.39 0.30 . 1 . . . . . 8 FOH CA . 27960 1 97 . 1 . 1 8 8 FOH CB C 13 30.40 0.30 . 1 . . . . . 8 FOH CB . 27960 1 98 . 1 . 1 8 8 FOH CG C 13 25.04 0.30 . 1 . . . . . 8 FOH CG . 27960 1 99 . 1 . 1 8 8 FOH CD C 13 48.90 0.30 . 1 . . . . . 8 FOH CD . 27960 1 100 . 1 . 1 8 8 FOH N N 15 124.79 0.10 . 1 . . . . . 8 FOH N . 27960 1 101 . 1 . 1 9 9 THR H H 1 8.33 0.01 . 1 . . . . . 9 THR H . 27960 1 102 . 1 . 1 9 9 THR HA H 1 4.19 0.05 . 1 . . . . . 9 THR HA . 27960 1 103 . 1 . 1 9 9 THR HB H 1 4.44 0.05 . 1 . . . . . 9 THR HB . 27960 1 104 . 1 . 1 9 9 THR HG21 H 1 1.22 0.05 . 1 . . . . . 9 THR HG1 . 27960 1 105 . 1 . 1 9 9 THR HG22 H 1 1.22 0.05 . 1 . . . . . 9 THR HG1 . 27960 1 106 . 1 . 1 9 9 THR HG23 H 1 1.22 0.05 . 1 . . . . . 9 THR HG1 . 27960 1 107 . 1 . 1 9 9 THR C C 13 175.15 0.10 . 1 . . . . . 9 THR C . 27960 1 108 . 1 . 1 9 9 THR CA C 13 61.94 0.30 . 1 . . . . . 9 THR CA . 27960 1 109 . 1 . 1 9 9 THR CB C 13 69.44 0.30 . 1 . . . . . 9 THR CB . 27960 1 110 . 1 . 1 9 9 THR CG2 C 13 22.09 0.30 . 1 . . . . . 9 THR CG2 . 27960 1 111 . 1 . 1 9 9 THR N N 15 112.04 0.10 . 1 . . . . . 9 THR N . 27960 1 112 . 1 . 1 10 10 THR H H 1 8.53 0.01 . 1 . . . . . 10 THR H . 27960 1 113 . 1 . 1 10 10 THR HA H 1 4.09 0.05 . 1 . . . . . 10 THR HA . 27960 1 114 . 1 . 1 10 10 THR HB H 1 4.37 0.05 . 1 . . . . . 10 THR HB . 27960 1 115 . 1 . 1 10 10 THR HG21 H 1 1.22 0.05 . 1 . . . . . 10 THR HG1 . 27960 1 116 . 1 . 1 10 10 THR HG22 H 1 1.22 0.05 . 1 . . . . . 10 THR HG1 . 27960 1 117 . 1 . 1 10 10 THR HG23 H 1 1.22 0.05 . 1 . . . . . 10 THR HG1 . 27960 1 118 . 1 . 1 10 10 THR C C 13 174.64 0.10 . 1 . . . . . 10 THR C . 27960 1 119 . 1 . 1 10 10 THR CA C 13 62.60 0.30 . 1 . . . . . 10 THR CA . 27960 1 120 . 1 . 1 10 10 THR CB C 13 69.06 0.30 . 1 . . . . . 10 THR CB . 27960 1 121 . 1 . 1 10 10 THR CG2 C 13 22.09 0.30 . 1 . . . . . 10 THR CG2 . 27960 1 122 . 1 . 1 10 10 THR N N 15 114.64 0.10 . 1 . . . . . 10 THR N . 27960 1 stop_ save_