data_17929 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17929 _Entry.Title ; Structure of the influenza AM2-BM2 chimeric channel bound to rimantadine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-09-10 _Entry.Accession_date 2011-09-10 _Entry.Last_release_date 2011-12-05 _Entry.Original_release_date 2011-12-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Rafal Pielak . M. . 17929 2 Kirill Oxenoid . . . 17929 3 James Chou . J. . 17929 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'PSI, Protein Structure Initiative' 'Membrane Protein Structures by NMR (MPSbyNMR)' . 17929 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'AM2-BM2 chimera' . 17929 'drug complex' . 17929 influenza . 17929 'M2 channel' . 17929 'rimantadine binding' . 17929 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17929 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 14 17929 '15N chemical shifts' 24 17929 '1H chemical shifts' 24 17929 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-12-05 2011-09-10 original author . 17929 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17928 'influenza AM2-BM2 chimeric channel' 17929 PDB 2KIX 'BM2 channel structure' 17929 PDB 2KWX 'V27A mutant' 17929 PDB 2ljb 'AM2-BM2 chimeric channel without drug' 17929 PDB 2LJC 'BMRB Entry Tracking System' 17929 PDB 2RLF 'AM2 channel structure' 17929 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17929 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22078564 _Citation.Full_citation . _Citation.Title 'Structural investigation of rimantadine inhibition of the AM2-BM2 chimera channel of influenza viruses' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 19 _Citation.Journal_issue 11 _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 1655 _Citation.Page_last 1663 _Citation.Year 2011 _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 Rafal Pielak . M. . 17929 1 2 Kirill Oxenoid . . . 17929 1 3 James Chou . J. . 17929 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17929 _Assembly.ID 1 _Assembly.Name AM2-BM2 _Assembly.BMRB_code . _Assembly.Number_of_components 5 _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 AM2-BM2_1 1 $AM2-BM2 A . yes native no no . . . 17929 1 2 AM2-BM2_2 1 $AM2-BM2 B . yes native no no . . . 17929 1 3 AM2-BM2_3 1 $AM2-BM2 C . yes native no no . . . 17929 1 4 AM2-BM2_4 1 $AM2-BM2 D . yes native no no . . . 17929 1 5 RIMANTADINE 2 $RIM E . no native no no . . . 17929 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AM2-BM2 _Entity.Sf_category entity _Entity.Sf_framecode AM2-BM2 _Entity.Entry_ID 17929 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AM2-BM2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RSNDSSDPLVVAASIIGILH FIAWTIGHLNQIKRG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 18, R 19, S 20, N 21, D 22, S ; _Entity.Polymer_author_seq_details ; Residues 18-37 is from M2 of influenza A Residues 38-52 correspond to 20-34 from BM2 of influenza B ; _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 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3244.864 _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 17928 . influenza_AM2-BM2_chimeric_channel . . . . . 100.00 35 100.00 100.00 5.25e-15 . . . . 17929 1 2 no PDB 2LJB . "Structure Of The Influenza Am2-Bm2 Chimeric Channel" . . . . . 100.00 35 100.00 100.00 5.25e-15 . . . . 17929 1 3 no PDB 2LJC . "Structure Of The Influenza Am2-Bm2 Chimeric Channel Bound To Rimantadine" . . . . . 100.00 35 100.00 100.00 5.25e-15 . . . . 17929 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 18 ARG . 17929 1 2 19 SER . 17929 1 3 20 ASN . 17929 1 4 21 ASP . 17929 1 5 22 SER . 17929 1 6 23 SER . 17929 1 7 24 ASP . 17929 1 8 25 PRO . 17929 1 9 26 LEU . 17929 1 10 27 VAL . 17929 1 11 28 VAL . 17929 1 12 29 ALA . 17929 1 13 30 ALA . 17929 1 14 31 SER . 17929 1 15 32 ILE . 17929 1 16 33 ILE . 17929 1 17 34 GLY . 17929 1 18 35 ILE . 17929 1 19 36 LEU . 17929 1 20 37 HIS . 17929 1 21 38 PHE . 17929 1 22 39 ILE . 17929 1 23 40 ALA . 17929 1 24 41 TRP . 17929 1 25 42 THR . 17929 1 26 43 ILE . 17929 1 27 44 GLY . 17929 1 28 45 HIS . 17929 1 29 46 LEU . 17929 1 30 47 ASN . 17929 1 31 48 GLN . 17929 1 32 49 ILE . 17929 1 33 50 LYS . 17929 1 34 51 ARG . 17929 1 35 52 GLY . 17929 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 . ARG 1 1 17929 1 . SER 2 2 17929 1 . ASN 3 3 17929 1 . ASP 4 4 17929 1 . SER 5 5 17929 1 . SER 6 6 17929 1 . ASP 7 7 17929 1 . PRO 8 8 17929 1 . LEU 9 9 17929 1 . VAL 10 10 17929 1 . VAL 11 11 17929 1 . ALA 12 12 17929 1 . ALA 13 13 17929 1 . SER 14 14 17929 1 . ILE 15 15 17929 1 . ILE 16 16 17929 1 . GLY 17 17 17929 1 . ILE 18 18 17929 1 . LEU 19 19 17929 1 . HIS 20 20 17929 1 . PHE 21 21 17929 1 . ILE 22 22 17929 1 . ALA 23 23 17929 1 . TRP 24 24 17929 1 . THR 25 25 17929 1 . ILE 26 26 17929 1 . GLY 27 27 17929 1 . HIS 28 28 17929 1 . LEU 29 29 17929 1 . ASN 30 30 17929 1 . GLN 31 31 17929 1 . ILE 32 32 17929 1 . LYS 33 33 17929 1 . ARG 34 34 17929 1 . GLY 35 35 17929 1 stop_ save_ save_RIM _Entity.Sf_category entity _Entity.Sf_framecode RIM _Entity.Entry_ID 17929 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name RIM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID RIM _Entity.Nonpolymer_comp_label $chem_comp_RIM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . RIM . 17929 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 17929 _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 $AM2-BM2 . 197911 virus . influenza 'Influenzavirus A and B' . . Viruses . 'Influenzavirus A and B' . . . . . . . . . . . . . . . . . . . . . . 17929 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 17929 _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 $AM2-BM2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . trpLE-fusion . . . . . . 17929 1 2 2 $RIM . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17929 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RIM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RIM _Chem_comp.Entry_ID 17929 _Chem_comp.ID RIM _Chem_comp.Provenance . _Chem_comp.Name RIMANTADINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code RIM _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2007-07-19 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RIM _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 1-(1-ADAMANTYL)ETHANAMINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H21 N' _Chem_comp.Formula_weight 179.302 _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 no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2RLF _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 22 17:20:39 2011 ; _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 CC(C12CC3CC(C1)CC(C3)C2)N SMILES 'OpenEye OEToolkits' 1.5.0 17929 RIM C[C@H](C12CC3CC(C1)CC(C3)C2)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17929 RIM C[C@@H](N)C12CC3CC(CC(C3)C1)C2 SMILES_CANONICAL CACTVS 3.341 17929 RIM C[CH](N)C12CC3CC(CC(C3)C1)C2 SMILES CACTVS 3.341 17929 RIM InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3/t8-,9-,10+,11-,12-/m1/s1 InChI InChI 1.03 17929 RIM NC(C)C13CC2CC(CC(C1)C2)C3 SMILES ACDLabs 10.04 17929 RIM UBCHPRBFMUDMNC-RMPHRYRLSA-N InChIKey InChI 1.03 17929 RIM 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 (1R)-1-(1-adamantyl)ethanamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17929 RIM (1R)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethanamine 'SYSTEMATIC NAME' ACDLabs 10.04 17929 RIM 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 CA . CA . . C . . N 0 . . . . no no . . . . -24.615 . 4.511 . -5.820 . -2.800 1.240 -0.172 1 . 17929 RIM CB . CB . . C . . R 0 . . . . no no . . . . -23.995 . 4.134 . -7.173 . -2.181 -0.003 0.471 2 . 17929 RIM NC . NC . . N . . N 0 . . . . no no . . . . -23.557 . 2.713 . -7.116 . -2.771 -1.208 -0.126 3 . 17929 RIM CD . CD . . C . . N 0 . . . . no no . . . . -24.996 . 4.322 . -8.346 . -0.670 -0.002 0.232 4 . 17929 RIM CE1 . CE1 . . C . . N 0 . . . . no no . . . . -24.994 . 5.791 . -8.792 . -0.056 1.254 0.854 5 . 17929 RIM CE2 . CE2 . . C . . N 0 . . . . no no . . . . -24.537 . 3.443 . -9.522 . -0.051 -1.244 0.876 6 . 17929 RIM CE3 . CE3 . . C . . N 0 . . . . no no . . . . -26.428 . 3.918 . -7.944 . -0.392 -0.014 -1.272 7 . 17929 RIM CF1 . CF1 . . C . . N 0 . . . . no no . . . . -25.942 . 5.968 . -9.982 . 1.455 1.255 0.615 8 . 17929 RIM CF2 . CF2 . . C . . N 0 . . . . no no . . . . -25.476 . 3.632 . -10.712 . 1.460 -1.243 0.637 9 . 17929 RIM CF3 . CF3 . . C . . N 0 . . . . no no . . . . -27.361 . 4.090 . -9.147 . 1.120 -0.013 -1.511 10 . 17929 RIM CG1 . CG1 . . C . . N 0 . . . . no no . . . . -25.474 . 5.094 . -11.135 . 2.074 0.013 1.259 11 . 17929 RIM CG2 . CG2 . . C . . N 0 . . . . no no . . . . -26.883 . 3.223 . -10.303 . 1.738 -1.255 -0.868 12 . 17929 RIM CG3 . CG3 . . C . . N 0 . . . . no no . . . . -27.352 . 5.552 . -9.576 . 1.733 1.243 -0.889 13 . 17929 RIM HA1 . HA1 . . H . . N 0 . . . . no no . . . . -23.821 . 4.601 . -5.064 . -2.602 1.231 -1.244 14 . 17929 RIM HA2 . HA2 . . H . . N 0 . . . . no no . . . . -25.143 . 5.472 . -5.914 . -3.877 1.239 -0.002 15 . 17929 RIM HA3 . HA3 . . H . . N 0 . . . . no no . . . . -25.326 . 3.730 . -5.513 . -2.363 2.135 0.271 16 . 17929 RIM HB . HB . . H . . N 0 . . . . no no . . . . -23.140 . 4.801 . -7.359 . -2.380 0.006 1.543 17 . 17929 RIM HNC1 . HNC1 . . H . . N 0 . . . . no no . . . . -23.459 . 2.356 . -8.045 . -3.769 -1.232 0.018 18 . 17929 RIM HNC2 . HNC2 . . H . . N 0 . . . . no no . . . . -22.679 . 2.654 . -6.642 . -2.546 -1.273 -1.108 19 . 17929 RIM HE11 . HE11 . . H . . N 0 . . . . no no . . . . -25.329 . 6.427 . -7.959 . -0.497 2.140 0.396 20 . 17929 RIM HE12 . HE12 . . H . . N 0 . . . . no no . . . . -23.976 . 6.081 . -9.090 . -0.255 1.263 1.926 21 . 17929 RIM HE21 . HE21 . . H . . N 0 . . . . no no . . . . -23.516 . 3.731 . -9.815 . -0.250 -1.235 1.947 22 . 17929 RIM HE22 . HE22 . . H . . N 0 . . . . no no . . . . -24.553 . 2.388 . -9.213 . -0.489 -2.139 0.433 23 . 17929 RIM HE31 . HE31 . . H . . N 0 . . . . no no . . . . -26.436 . 2.867 . -7.620 . -0.829 -0.909 -1.715 24 . 17929 RIM HE32 . HE32 . . H . . N 0 . . . . no no . . . . -26.772 . 4.557 . -7.117 . -0.833 0.871 -1.730 25 . 17929 RIM HF1 . HF1 . . H . . N 0 . . . . no no . . . . -25.944 . 7.023 . -10.294 . 1.892 2.150 1.059 26 . 17929 RIM HF2 . HF2 . . H . . N 0 . . . . no no . . . . -25.138 . 3.011 . -11.554 . 1.901 -2.128 1.095 27 . 17929 RIM HF3 . HF3 . . H . . N 0 . . . . no no . . . . -28.380 . 3.785 . -8.866 . 1.318 -0.022 -2.583 28 . 17929 RIM HG11 . HG11 . . H . . N 0 . . . . no no . . . . -26.153 . 5.226 . -11.991 . 3.150 0.014 1.089 29 . 17929 RIM HG12 . HG12 . . H . . N 0 . . . . no no . . . . -24.453 . 5.387 . -11.420 . 1.875 0.022 2.331 30 . 17929 RIM HG21 . HG21 . . H . . N 0 . . . . no no . . . . -27.562 . 3.351 . -11.159 . 2.815 -1.254 -1.038 31 . 17929 RIM HG22 . HG22 . . H . . N 0 . . . . no no . . . . -26.876 . 2.170 . -9.986 . 1.301 -2.150 -1.311 32 . 17929 RIM HG31 . HG31 . . H . . N 0 . . . . no no . . . . -27.689 . 6.179 . -8.737 . 1.292 2.128 -1.347 33 . 17929 RIM HG32 . HG32 . . H . . N 0 . . . . no no . . . . -28.028 . 5.681 . -10.434 . 2.810 1.244 -1.059 34 . 17929 RIM 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 CA CB no N 1 . 17929 RIM 2 . SING CA HA1 no N 2 . 17929 RIM 3 . SING CA HA2 no N 3 . 17929 RIM 4 . SING CA HA3 no N 4 . 17929 RIM 5 . SING CB CD no N 5 . 17929 RIM 6 . SING CB NC no N 6 . 17929 RIM 7 . SING CB HB no N 7 . 17929 RIM 8 . SING NC HNC1 no N 8 . 17929 RIM 9 . SING NC HNC2 no N 9 . 17929 RIM 10 . SING CD CE2 no N 10 . 17929 RIM 11 . SING CD CE1 no N 11 . 17929 RIM 12 . SING CD CE3 no N 12 . 17929 RIM 13 . SING CE1 CF1 no N 13 . 17929 RIM 14 . SING CE1 HE11 no N 14 . 17929 RIM 15 . SING CE1 HE12 no N 15 . 17929 RIM 16 . SING CE2 CF2 no N 16 . 17929 RIM 17 . SING CE2 HE21 no N 17 . 17929 RIM 18 . SING CE2 HE22 no N 18 . 17929 RIM 19 . SING CE3 CF3 no N 19 . 17929 RIM 20 . SING CE3 HE31 no N 20 . 17929 RIM 21 . SING CE3 HE32 no N 21 . 17929 RIM 22 . SING CF1 CG1 no N 22 . 17929 RIM 23 . SING CF1 CG3 no N 23 . 17929 RIM 24 . SING CF1 HF1 no N 24 . 17929 RIM 25 . SING CF2 CG1 no N 25 . 17929 RIM 26 . SING CF2 CG2 no N 26 . 17929 RIM 27 . SING CF2 HF2 no N 27 . 17929 RIM 28 . SING CF3 CG2 no N 28 . 17929 RIM 29 . SING CF3 CG3 no N 29 . 17929 RIM 30 . SING CF3 HF3 no N 30 . 17929 RIM 31 . SING CG1 HG11 no N 31 . 17929 RIM 32 . SING CG1 HG12 no N 32 . 17929 RIM 33 . SING CG2 HG21 no N 33 . 17929 RIM 34 . SING CG2 HG22 no N 34 . 17929 RIM 35 . SING CG3 HG31 no N 35 . 17929 RIM 36 . SING CG3 HG32 no N 36 . 17929 RIM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17929 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'triple labeled protein for assignment' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 AM2-BM2 '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $AM2-BM2 . . 1.2 . . mM . . . . 17929 1 2 DHPC 'natural abundance' . . . . . . 300 . . mM . . . . 17929 1 3 'sodium phosphate' 'natural abundance' . . . . . . 40 . . mM . . . . 17929 1 4 RIM 'natural abundance' . . 2 $RIM . . 50 . . mM . . . . 17929 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17929 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17929 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17929 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'double labeled protein for NOE experiments' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 AM2-BM2 '[U-100% 13C; U-100% 15N]' . . 1 $AM2-BM2 . . 1.5 . . mM . . . . 17929 2 2 DHPC '[U-99% 2H]' . . . . . . 300 . . mM . . . . 17929 2 3 'sodium phosphate' 'natural abundance' . . . . . . 40 . . mM . . . . 17929 2 4 RIM 'natural abundance' . . 2 $RIM . . 50 . . mM . . . . 17929 2 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17929 2 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17929 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17929 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'perdeuterated sample for protein-drug NOEs' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 AM2-BM2 '[U-100% 15N; U-99% 2H]' . . 1 $AM2-BM2 . . 1.5 . . mM . . . . 17929 3 2 DHPC '[U-99% 2H]' . . . . . . 300 . . mM . . . . 17929 3 3 'sodium phosphate' 'natural abundance' . . . . . . 40 . . mM . . . . 17929 3 4 RIM 'natural abundance' . . 2 $RIM . . 50 . . mM . . . . 17929 3 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17929 3 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17929 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 17929 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'mixed sample for inter-monomer NOEs' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 AM2-BM2 '[U-100% 15N; U-99% 2H]' . . 1 $AM2-BM2 . . 0.9 . . mM . . . . 17929 4 2 AM2-BM2 '[U-10% 13C]' . . 1 $AM2-BM2 . . 0.9 . . mM . . . . 17929 4 3 DHPC '[U-99% 2H]' . . . . . . 300 . . mM . . . . 17929 4 4 'sodium phosphate' 'natural abundance' . . . . . . 40 . . mM . . . . 17929 4 5 RIM 'natural abundance' . . 2 $RIM . . 50 . . mM . . . . 17929 4 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17929 4 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17929 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 17929 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15% 13C labeled sample for assigning stereospecific methyl groups' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 AM2-BM2 '[U-15% 13C]' . . 1 $AM2-BM2 . . 1.4 . . mM . . . . 17929 5 2 DHPC '[U-99% 2H]' . . . . . . 300 . . mM . . . . 17929 5 3 'sodium phosphate' 'natural abundance' . . . . . . 40 . . mM . . . . 17929 5 4 RIM 'natural abundance' . . 2 $RIM . . 50 . . mM . . . . 17929 5 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17929 5 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17929 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 17929 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'aligned sample for RDC measurement' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 AM2-BM2 '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $AM2-BM2 . . 0.5 . . mM . . . . 17929 6 2 DHPC 'natural abundance' . . . . . . 300 . . mM . . . . 17929 6 3 'sodium phosphate' 'natural abundance' . . . . . . 40 . . mM . . . . 17929 6 4 RIM 'natural abundance' . . 2 $RIM . . 50 . . mM . . . . 17929 6 5 'DNA nanotube' 'natural abundance' . . . . . . 5.4 . . mg . . . . 17929 6 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17929 6 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17929 6 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 17929 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 17929 1 pH 7.5 . pH 17929 1 pressure 1 . atm 17929 1 temperature 273 . K 17929 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 17929 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17929 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17929 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 17929 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 17929 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17929 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17929 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17929 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17929 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17929 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17929 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17929 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 17929 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 17929 _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 DMX . 600 . . . 17929 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 17929 _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 . . . . . . . . . . . . . . . . 17929 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17929 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17929 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17929 1 5 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17929 1 6 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17929 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17929 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17929 1 9 '2D 1H-13C HSQC (28m CT)' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17929 1 10 'Interleaved HSQC-TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17929 1 11 'Interleaved HSQC-TROSY' no . . . . . . . . . . 6 $sample_6 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17929 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 17929 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbon' . . . . ppm 0 external direct 1 . . . . . . . . . 17929 1 H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . . . . . 17929 1 N 15 urea nitrogen . . . . ppm 0 external direct 1 . . . . . . . . . 17929 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 17929 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '3D HNCA' . . . 17929 1 4 '3D 1H-15N NOESY' . . . 17929 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 7 7 ASP H H 1 8.429 0.25 . 1 . . . A 24 ASP H . 17929 1 2 . 1 1 7 7 ASP CA C 13 53.33 0.25 . 1 . . . A 24 ASP CA . 17929 1 3 . 1 1 7 7 ASP N N 15 125.566 0.25 . 1 . . . A 24 ASP N . 17929 1 4 . 1 1 9 9 LEU H H 1 8.19 0.25 . 1 . . . A 26 LEU H . 17929 1 5 . 1 1 9 9 LEU CA C 13 58.488 0.25 . 1 . . . A 26 LEU CA . 17929 1 6 . 1 1 9 9 LEU N N 15 119.147 0.25 . 1 . . . A 26 LEU N . 17929 1 7 . 1 1 10 10 VAL H H 1 7.255 0.25 . 1 . . . A 27 VAL H . 17929 1 8 . 1 1 10 10 VAL CA C 13 65.487 0.25 . 1 . . . A 27 VAL CA . 17929 1 9 . 1 1 10 10 VAL N N 15 121.008 0.25 . 1 . . . A 27 VAL N . 17929 1 10 . 1 1 11 11 VAL H H 1 8.171 0.25 . 1 . . . A 28 VAL H . 17929 1 11 . 1 1 11 11 VAL CA C 13 67.586 0.25 . 1 . . . A 28 VAL CA . 17929 1 12 . 1 1 11 11 VAL N N 15 123.961 0.25 . 1 . . . A 28 VAL N . 17929 1 13 . 1 1 12 12 ALA H H 1 8.418 0.25 . 1 . . . A 29 ALA H . 17929 1 14 . 1 1 12 12 ALA CA C 13 55.896 0.25 . 1 . . . A 29 ALA CA . 17929 1 15 . 1 1 12 12 ALA N N 15 121.779 0.25 . 1 . . . A 29 ALA N . 17929 1 16 . 1 1 13 13 ALA H H 1 8.636 0.25 . 1 . . . A 30 ALA H . 17929 1 17 . 1 1 13 13 ALA CA C 13 55.481 0.25 . 1 . . . A 30 ALA CA . 17929 1 18 . 1 1 13 13 ALA N N 15 118.633 0.25 . 1 . . . A 30 ALA N . 17929 1 19 . 1 1 14 14 SER H H 1 8.267 0.25 . 1 . . . A 31 SER H . 17929 1 20 . 1 1 14 14 SER CA C 13 63.672 0.25 . 1 . . . A 31 SER CA . 17929 1 21 . 1 1 14 14 SER N N 15 119.981 0.25 . 1 . . . A 31 SER N . 17929 1 22 . 1 1 15 15 ILE H H 1 7.797 0.25 . 1 . . . A 32 ILE H . 17929 1 23 . 1 1 15 15 ILE CA C 13 65.616 0.25 . 1 . . . A 32 ILE CA . 17929 1 24 . 1 1 15 15 ILE N N 15 122.292 0.25 . 1 . . . A 32 ILE N . 17929 1 25 . 1 1 16 16 ILE H H 1 7.996 0.25 . 1 . . . A 33 ILE H . 17929 1 26 . 1 1 16 16 ILE CA C 13 65.538 0.25 . 1 . . . A 33 ILE CA . 17929 1 27 . 1 1 16 16 ILE N N 15 121.008 0.25 . 1 . . . A 33 ILE N . 17929 1 28 . 1 1 17 17 GLY H H 1 8.061 0.25 . 1 . . . A 34 GLY H . 17929 1 29 . 1 1 17 17 GLY CA C 13 47.264 0.25 . 1 . . . A 34 GLY CA . 17929 1 30 . 1 1 17 17 GLY N N 15 123.769 0.25 . 1 . . . A 34 GLY N . 17929 1 31 . 1 1 19 19 LEU H H 1 8.113 0.25 . 1 . . . A 36 LEU H . 17929 1 32 . 1 1 19 19 LEU N N 15 120.377 0.25 . 1 . . . A 36 LEU N . 17929 1 33 . 1 1 20 20 HIS H H 1 9.052 0.25 . 1 . . . A 37 HIS H . 17929 1 34 . 1 1 20 20 HIS N N 15 118.796 0.25 . 1 . . . A 37 HIS N . 17929 1 35 . 1 1 22 22 ILE H H 1 8.2 0.25 . 1 . . . A 39 ILE H . 17929 1 36 . 1 1 22 22 ILE N N 15 121.245 0.25 . 1 . . . A 39 ILE N . 17929 1 37 . 1 1 23 23 ALA H H 1 8.835 0.25 . 1 . . . A 40 ALA H . 17929 1 38 . 1 1 23 23 ALA N N 15 121.33 0.25 . 1 . . . A 40 ALA N . 17929 1 39 . 1 1 24 24 TRP H H 1 8.52 0.25 . 1 . . . A 41 TRP H . 17929 1 40 . 1 1 24 24 TRP N N 15 119.054 0.25 . 1 . . . A 41 TRP N . 17929 1 41 . 1 1 25 25 THR H H 1 8.068 0.25 . 1 . . . A 42 THR H . 17929 1 42 . 1 1 25 25 THR N N 15 117.474 0.25 . 1 . . . A 42 THR N . 17929 1 43 . 1 1 26 26 ILE H H 1 8.02 0.25 . 1 . . . A 43 ILE H . 17929 1 44 . 1 1 26 26 ILE N N 15 120.749 0.25 . 1 . . . A 43 ILE N . 17929 1 45 . 1 1 27 27 GLY H H 1 8.067 0.25 . 1 . . . A 44 GLY H . 17929 1 46 . 1 1 27 27 GLY N N 15 107.156 0.25 . 1 . . . A 44 GLY N . 17929 1 47 . 1 1 28 28 HIS H H 1 7.815 0.25 . 1 . . . A 45 HIS H . 17929 1 48 . 1 1 28 28 HIS CA C 13 59.466 0.25 . 1 . . . A 45 HIS CA . 17929 1 49 . 1 1 28 28 HIS N N 15 121.329 0.25 . 1 . . . A 45 HIS N . 17929 1 50 . 1 1 29 29 LEU H H 1 8.075 0.25 . 1 . . . A 46 LEU H . 17929 1 51 . 1 1 29 29 LEU CA C 13 57.258 0.25 . 1 . . . A 46 LEU CA . 17929 1 52 . 1 1 29 29 LEU N N 15 119.724 0.25 . 1 . . . A 46 LEU N . 17929 1 53 . 1 1 30 30 ASN H H 1 7.995 0.25 . 1 . . . A 47 ASN H . 17929 1 54 . 1 1 30 30 ASN CA C 13 54.911 0.25 . 1 . . . A 47 ASN CA . 17929 1 55 . 1 1 30 30 ASN N N 15 117.028 0.25 . 1 . . . A 47 ASN N . 17929 1 56 . 1 1 31 31 GLN H H 1 7.672 0.25 . 1 . . . A 48 GLN H . 17929 1 57 . 1 1 31 31 GLN CA C 13 56.985 0.25 . 1 . . . A 48 GLN CA . 17929 1 58 . 1 1 31 31 GLN N N 15 118.954 0.25 . 1 . . . A 48 GLN N . 17929 1 59 . 1 1 32 32 ILE H H 1 7.679 0.25 . 1 . . . A 49 ILE H . 17929 1 60 . 1 1 32 32 ILE N N 15 119.836 0.25 . 1 . . . A 49 ILE N . 17929 1 61 . 1 1 33 33 LYS H H 1 8.018 0.25 . 1 . . . A 50 LYS H . 17929 1 62 . 1 1 33 33 LYS N N 15 124.429 0.25 . 1 . . . A 50 LYS N . 17929 1 stop_ save_