data_17413 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17413 _Entry.Title ; B. ste. A26I Holo TRAP Ile, Leu, and Val methyls ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-01-17 _Entry.Accession_date 2011-01-17 _Entry.Last_release_date 2012-02-13 _Entry.Original_release_date 2012-02-13 _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 'B. ste. A26I holo TRAP. 1H,13C-HSQC NMR spectra at 25C, 800 MHz, with stereo-assigned chemical shifts for methyl groups on Ile, Leu, and Val side chains' _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 Ian Kleckner . R. . 17413 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17413 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 17413 '1H chemical shifts' 87 17413 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 . . 2012-02-13 2011-01-17 original author . 17413 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17400 'protein of apo form' 17413 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17413 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22115774 _Citation.Full_citation . _Citation.Title 'Mechanisms of allosteric gene regulation by NMR quantification of microsecond-millisecond protein dynamics' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 415 _Citation.Journal_issue 2 _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 372 _Citation.Page_last 381 _Citation.Year 2012 _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 Ian Kleckner . R. . 17413 1 2 Paul Gollnick . . . 17413 1 3 Mark Foster . P. . 17413 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17413 _Assembly.ID 1 _Assembly.Name TRAP11 _Assembly.BMRB_code . _Assembly.Number_of_components 12 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 91128 _Assembly.Enzyme_commission_number . _Assembly.Details 'TRAP primarily exists as a homo-11mer in solution' _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 'TRAP, chain 1' 1 $TRAP A . yes native yes no . . . 17413 1 2 'TRAP, chain 2' 1 $TRAP B . yes native yes no . . . 17413 1 3 'TRAP, chain 3' 1 $TRAP C . yes native yes no . . . 17413 1 4 'TRAP, chain 4' 1 $TRAP D . yes native yes no . . . 17413 1 5 'TRAP, chain 5' 1 $TRAP E . yes native yes no . . . 17413 1 6 'TRAP, chain 6' 1 $TRAP F . yes native yes no . . . 17413 1 7 'TRAP, chain 7' 1 $TRAP G . yes native yes no . . . 17413 1 8 'TRAP, chain 8' 1 $TRAP H . yes native yes no . . . 17413 1 9 'TRAP, chain 9' 1 $TRAP I . yes native yes no . . . 17413 1 10 'TRAP, chain 10' 1 $TRAP J . yes native yes no . . . 17413 1 11 'TRAP, chain 11' 1 $TRAP K . yes native yes no . . . 17413 1 12 L-tryptophan 2 $TRP L . no native yes no . . . 17413 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1qaw . . X-ray . 'Liganded form of the WT protein in crystalline state (n.b., protein reported here is mutant A26I)' . 17413 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TRAP _Entity.Sf_category entity _Entity.Sf_framecode TRAP _Entity.Entry_ID 17413 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TRAP _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 ; MYTNSDFVVIKALEDGVNVI GLTRGIDTRFHHSEKLDKGE VLIAQFTEHTSAIKVRGKAY IQTRHGVIESEGKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Exists as ring-shaped homo-11mer in solution' _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 17400 . TRAP . . . . . 100.00 74 100.00 100.00 1.45e-44 . . . . 17413 1 2 no PDB 1C9S . "Crystal Structure Of A Complex Of Trp Rna-Binding Attenuation Protein With A 53-Base Single Stranded Rna Containing Eleven Gag " . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17413 1 3 no PDB 1GTF . "The Structure Of The Trp Rna-Binding Attenuation Protein (Trap) Bound To A 53-Nucleotide Rna Molecule Containing Gaguu Repeats" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17413 1 4 no PDB 1GTN . "Structure Of The Trp Rna-binding Attenuation Protein (trap) Bound To An Rna Molecule Containing 11 Gagcc Repeats" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17413 1 5 no PDB 1QAW . "Regulatory Features Of The Trp Operon And The Crystal Structure Of The Trp Rna-Binding Attenuation Protein From Bacillus Stearo" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17413 1 6 no PDB 1UTD . "The Structure Of The Trp Rna-binding Attenuation Protein (trap) Bound To A 63-nucleotide Rna Molecule Containing Gaguuu Repeats" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17413 1 7 no PDB 1UTF . "The Structure Of The Trp Rna-Binding Attenuation Protein (Trap) Bound To A Rna Molecule Containing Uagau Repeats (Part I)" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17413 1 8 no PDB 1UTV . "The Structure Of The Trp Rna-Binding Attenuation Protein (Trap) Bound To A Rna Molecule Containing Uagau Repeats (Part Ii)" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17413 1 9 no PDB 2EXS . "Trap3 (Engineered Trap)" . . . . . 98.65 77 97.26 97.26 4.08e-42 . . . . 17413 1 10 no PDB 2EXT . "Trap4 (Engineered Trap)" . . . . . 98.65 77 98.63 98.63 3.98e-43 . . . . 17413 1 11 no PDB 2ZCZ . "Crytal Structures And Thermostability Of Mutant Trap3 A7 (Engineered Trap)" . . . . . 100.00 81 98.65 98.65 1.89e-44 . . . . 17413 1 12 no PDB 2ZD0 . "Crytal Structures And Thermostability Of Mutant Trap3 A5 (Engineered Trap)" . . . . . 100.00 79 98.65 98.65 3.02e-44 . . . . 17413 1 13 no PDB 2ZP8 . "The Nature Of The Trap:anti-trap Complex" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17413 1 14 no PDB 2ZP9 . "The Nature Of The Trap:anti-trap Complex" . . . . . 100.00 81 98.65 98.65 1.89e-44 . . . . 17413 1 15 no PDB 3AQD . "Unliganded Trap" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17413 1 16 no PDB 3ZZS . "Engineered 12-Subunit Bacillus Stearothermophilus Trp Rna-Binding Attenuation Protein (Trap)" . . . . . 87.84 65 98.46 98.46 2.04e-36 . . . . 17413 1 17 no DBJ BAD76498 . "transcription attenuation protein (tryptophan RNA-binding attenuator protein) (trp RNA-binding attenuation protein) [Geobacillu" . . . . . 100.00 74 97.30 98.65 1.29e-43 . . . . 17413 1 18 no DBJ GAD12442 . "mutant Trap3 A7 [Geobacillus kaustophilus GBlys]" . . . . . 100.00 74 97.30 98.65 1.29e-43 . . . . 17413 1 19 no DBJ GAJ58441 . "transcription attenuation protein MtrB [Geobacillus thermoleovorans B23]" . . . . . 100.00 74 97.30 98.65 1.29e-43 . . . . 17413 1 20 no GB AAD33793 . "trp RNA-binding attenuation protein [Geobacillus stearothermophilus]" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17413 1 21 no GB ABO67499 . "Trp RNA-binding attenuation protein [Geobacillus thermodenitrificans NG80-2]" . . . . . 100.00 75 97.30 97.30 2.26e-43 . . . . 17413 1 22 no GB ACX77149 . "tryptophan RNA-binding attenuator protein [Geobacillus sp. Y412MC61]" . . . . . 100.00 74 97.30 98.65 1.29e-43 . . . . 17413 1 23 no GB ADI26315 . "tryptophan RNA-binding attenuator protein [Geobacillus sp. C56-T3]" . . . . . 100.00 74 97.30 98.65 1.29e-43 . . . . 17413 1 24 no GB ADU94597 . "tryptophan RNA-binding attenuator protein [Geobacillus sp. Y412MC52]" . . . . . 100.00 74 97.30 98.65 1.29e-43 . . . . 17413 1 25 no REF WP_008879621 . "MULTISPECIES: tryptophan RNA-binding attenuator protein [Bacillaceae]" . . . . . 100.00 74 97.30 97.30 2.43e-43 . . . . 17413 1 26 no REF WP_011231698 . "MULTISPECIES: transcription attenuation protein MtrB [Geobacillus]" . . . . . 100.00 74 97.30 98.65 1.29e-43 . . . . 17413 1 27 no REF WP_033013997 . "MULTISPECIES: transcription attenuation protein MtrB [Geobacillus]" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17413 1 28 no SP Q9X6J6 . "RecName: Full=Transcription attenuation protein MtrB; AltName: Full=Trp RNA-binding attenuation protein; Short=TRAP; AltName: F" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17413 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Binds tryptophan ligand and only then is activated to bind trp-RNA' 17413 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 . MET . 17413 1 2 . TYR . 17413 1 3 . THR . 17413 1 4 . ASN . 17413 1 5 . SER . 17413 1 6 . ASP . 17413 1 7 . PHE . 17413 1 8 . VAL . 17413 1 9 . VAL . 17413 1 10 . ILE . 17413 1 11 . LYS . 17413 1 12 . ALA . 17413 1 13 . LEU . 17413 1 14 . GLU . 17413 1 15 . ASP . 17413 1 16 . GLY . 17413 1 17 . VAL . 17413 1 18 . ASN . 17413 1 19 . VAL . 17413 1 20 . ILE . 17413 1 21 . GLY . 17413 1 22 . LEU . 17413 1 23 . THR . 17413 1 24 . ARG . 17413 1 25 . GLY . 17413 1 26 . ILE . 17413 1 27 . ASP . 17413 1 28 . THR . 17413 1 29 . ARG . 17413 1 30 . PHE . 17413 1 31 . HIS . 17413 1 32 . HIS . 17413 1 33 . SER . 17413 1 34 . GLU . 17413 1 35 . LYS . 17413 1 36 . LEU . 17413 1 37 . ASP . 17413 1 38 . LYS . 17413 1 39 . GLY . 17413 1 40 . GLU . 17413 1 41 . VAL . 17413 1 42 . LEU . 17413 1 43 . ILE . 17413 1 44 . ALA . 17413 1 45 . GLN . 17413 1 46 . PHE . 17413 1 47 . THR . 17413 1 48 . GLU . 17413 1 49 . HIS . 17413 1 50 . THR . 17413 1 51 . SER . 17413 1 52 . ALA . 17413 1 53 . ILE . 17413 1 54 . LYS . 17413 1 55 . VAL . 17413 1 56 . ARG . 17413 1 57 . GLY . 17413 1 58 . LYS . 17413 1 59 . ALA . 17413 1 60 . TYR . 17413 1 61 . ILE . 17413 1 62 . GLN . 17413 1 63 . THR . 17413 1 64 . ARG . 17413 1 65 . HIS . 17413 1 66 . GLY . 17413 1 67 . VAL . 17413 1 68 . ILE . 17413 1 69 . GLU . 17413 1 70 . SER . 17413 1 71 . GLU . 17413 1 72 . GLY . 17413 1 73 . LYS . 17413 1 74 . LYS . 17413 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 . MET 1 1 17413 1 . TYR 2 2 17413 1 . THR 3 3 17413 1 . ASN 4 4 17413 1 . SER 5 5 17413 1 . ASP 6 6 17413 1 . PHE 7 7 17413 1 . VAL 8 8 17413 1 . VAL 9 9 17413 1 . ILE 10 10 17413 1 . LYS 11 11 17413 1 . ALA 12 12 17413 1 . LEU 13 13 17413 1 . GLU 14 14 17413 1 . ASP 15 15 17413 1 . GLY 16 16 17413 1 . VAL 17 17 17413 1 . ASN 18 18 17413 1 . VAL 19 19 17413 1 . ILE 20 20 17413 1 . GLY 21 21 17413 1 . LEU 22 22 17413 1 . THR 23 23 17413 1 . ARG 24 24 17413 1 . GLY 25 25 17413 1 . ILE 26 26 17413 1 . ASP 27 27 17413 1 . THR 28 28 17413 1 . ARG 29 29 17413 1 . PHE 30 30 17413 1 . HIS 31 31 17413 1 . HIS 32 32 17413 1 . SER 33 33 17413 1 . GLU 34 34 17413 1 . LYS 35 35 17413 1 . LEU 36 36 17413 1 . ASP 37 37 17413 1 . LYS 38 38 17413 1 . GLY 39 39 17413 1 . GLU 40 40 17413 1 . VAL 41 41 17413 1 . LEU 42 42 17413 1 . ILE 43 43 17413 1 . ALA 44 44 17413 1 . GLN 45 45 17413 1 . PHE 46 46 17413 1 . THR 47 47 17413 1 . GLU 48 48 17413 1 . HIS 49 49 17413 1 . THR 50 50 17413 1 . SER 51 51 17413 1 . ALA 52 52 17413 1 . ILE 53 53 17413 1 . LYS 54 54 17413 1 . VAL 55 55 17413 1 . ARG 56 56 17413 1 . GLY 57 57 17413 1 . LYS 58 58 17413 1 . ALA 59 59 17413 1 . TYR 60 60 17413 1 . ILE 61 61 17413 1 . GLN 62 62 17413 1 . THR 63 63 17413 1 . ARG 64 64 17413 1 . HIS 65 65 17413 1 . GLY 66 66 17413 1 . VAL 67 67 17413 1 . ILE 68 68 17413 1 . GLU 69 69 17413 1 . SER 70 70 17413 1 . GLU 71 71 17413 1 . GLY 72 72 17413 1 . LYS 73 73 17413 1 . LYS 74 74 17413 1 stop_ save_ save_TRP _Entity.Sf_category entity _Entity.Sf_framecode TRP _Entity.Entry_ID 17413 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name TRP _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 TRP _Entity.Nonpolymer_comp_label $chem_comp_TRP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 . TRP . 17413 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 17413 _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 $TRAP . 1422 organism . 'Bacillus stearothermophilus' 'Bacillus stearothermophilus' . . Eubacteria . Bacillus stearothermophilus . . . . . . . . . . . . . . . . . . . . . 17413 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 17413 _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 $TRAP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET32 . . . 'Not sure if vector is accurate' . . 17413 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TRP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TRP _Chem_comp.Entry_ID 17413 _Chem_comp.ID TRP _Chem_comp.Provenance . _Chem_comp.Name TRYPTOPHAN _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code TRP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-12-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces LTR _Chem_comp.One_letter_code W _Chem_comp.Three_letter_code TRP _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H12 N2 O2' _Chem_comp.Formula_weight 204.225 _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 . _Chem_comp.Processing_site PDBe _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 Jan 20 13:51:36 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 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17413 TRP c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17413 TRP InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/f/h14H InChI InChI 1.02b 17413 TRP N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O SMILES_CANONICAL CACTVS 3.341 17413 TRP N[CH](Cc1c[nH]c2ccccc12)C(O)=O SMILES CACTVS 3.341 17413 TRP O=C(O)C(N)Cc2c1ccccc1nc2 SMILES ACDLabs 10.04 17413 TRP QIVBCDIJIAJPQS-FKOBDKTLDJ InChIKey InChI 1.02b 17413 TRP 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 '(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17413 TRP L-tryptophan 'SYSTEMATIC NAME' ACDLabs 10.04 17413 TRP 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 0 . . . . no no . . . . 74.708 . 60.512 . 32.843 . 1.278 1.121 2.059 1 . 17413 TRP CA . CA . . C . . S 0 . . . . no no . . . . 74.400 . 61.735 . 32.114 . -0.008 0.417 1.970 2 . 17413 TRP C . C . . C . . N 0 . . . . no no . . . . 73.588 . 61.411 . 30.840 . -0.490 0.076 3.357 3 . 17413 TRP O . O . . O . . N 0 . . . . no no . . . . 72.939 . 62.292 . 30.277 . 0.308 -0.130 4.240 4 . 17413 TRP CB . CB . . C . . N 0 . . . . no no . . . . 75.684 . 62.473 . 31.706 . 0.168 -0.868 1.161 5 . 17413 TRP CG . CG . . C . . N 0 . . . . yes no . . . . 76.675 . 62.727 . 32.832 . 0.650 -0.526 -0.225 6 . 17413 TRP CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 77.753 . 61.964 . 33.157 . 1.928 -0.418 -0.622 7 . 17413 TRP CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 76.646 . 63.805 . 33.777 . -0.186 -0.256 -1.396 8 . 17413 TRP NE1 . NE1 . . N . . N 0 . . . . yes no . . . . 78.403 . 62.494 . 34.247 . 1.978 -0.095 -1.951 9 . 17413 TRP CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 77.741 . 63.625 . 34.650 . 0.701 0.014 -2.454 10 . 17413 TRP CE3 . CE3 . . C . . N 0 . . . . yes no . . . . 75.796 . 64.902 . 33.974 . -1.564 -0.210 -1.615 11 . 17413 TRP CZ2 . CZ2 . . C . . N 0 . . . . yes no . . . . 78.014 . 64.499 . 35.709 . 0.190 0.314 -3.712 12 . 17413 TRP CZ3 . CZ3 . . C . . N 0 . . . . yes no . . . . 76.065 . 65.776 . 35.031 . -2.044 0.086 -2.859 13 . 17413 TRP CH2 . CH2 . . C . . N 0 . . . . yes no . . . . 77.168 . 65.565 . 35.884 . -1.173 0.348 -3.907 14 . 17413 TRP OXT . OXT . . O . . N 0 . . . . no yes . . . . 73.495 . 60.470 . 30.438 . -1.806 0.001 3.610 15 . 17413 TRP H . H . . H . . N 0 . . . . no no . . . . 75.244 . 60.725 . 33.684 . 1.921 0.493 2.518 16 . 17413 TRP H2 . H2 . . H . . N 0 . . . . no yes . . . . 75.182 . 59.827 . 32.253 . 1.611 1.237 1.113 17 . 17413 TRP HA . HA . . H . . N 0 . . . . no no . . . . 73.801 . 62.387 . 32.790 . -0.740 1.058 1.479 18 . 17413 TRP HB2 . HB2 . . H . . N 0 . . . . no no . . . . 76.185 . 61.933 . 30.869 . 0.900 -1.509 1.652 19 . 17413 TRP HB3 . HB3 . . H . . N 0 . . . . no no . . . . 75.429 . 63.431 . 31.197 . -0.786 -1.390 1.095 20 . 17413 TRP HD1 . HD1 . . H . . N 0 . . . . no no . . . . 78.055 . 61.051 . 32.616 . 2.789 -0.564 0.012 21 . 17413 TRP HE1 . HE1 . . H . . N 0 . . . . no no . . . . 79.240 . 62.110 . 34.685 . 2.791 0.036 -2.462 22 . 17413 TRP HE3 . HE3 . . H . . N 0 . . . . no no . . . . 74.932 . 65.074 . 33.310 . -2.248 -0.413 -0.804 23 . 17413 TRP HZ2 . HZ2 . . H . . N 0 . . . . no no . . . . 78.871 . 64.351 . 36.386 . 0.860 0.521 -4.534 24 . 17413 TRP HZ3 . HZ3 . . H . . N 0 . . . . no no . . . . 75.400 . 66.641 . 35.193 . -3.110 0.116 -3.029 25 . 17413 TRP HH2 . HH2 . . H . . N 0 . . . . no no . . . . 77.376 . 66.257 . 36.716 . -1.567 0.582 -4.885 26 . 17413 TRP HXT . HXT . . H . . N 0 . . . . no yes . . . . 72.995 . 60.270 . 29.654 . -2.115 -0.217 4.500 27 . 17413 TRP 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 . 17413 TRP 2 . SING N H no N 2 . 17413 TRP 3 . SING N H2 no N 3 . 17413 TRP 4 . SING CA C no N 4 . 17413 TRP 5 . SING CA CB no N 5 . 17413 TRP 6 . SING CA HA no N 6 . 17413 TRP 7 . DOUB C O no N 7 . 17413 TRP 8 . SING C OXT no N 8 . 17413 TRP 9 . SING CB CG no N 9 . 17413 TRP 10 . SING CB HB2 no N 10 . 17413 TRP 11 . SING CB HB3 no N 11 . 17413 TRP 12 . DOUB CG CD1 yes N 12 . 17413 TRP 13 . SING CG CD2 yes N 13 . 17413 TRP 14 . SING CD1 NE1 yes N 14 . 17413 TRP 15 . SING CD1 HD1 no N 15 . 17413 TRP 16 . DOUB CD2 CE2 yes N 16 . 17413 TRP 17 . SING CD2 CE3 yes N 17 . 17413 TRP 18 . SING NE1 CE2 yes N 18 . 17413 TRP 19 . SING NE1 HE1 no N 19 . 17413 TRP 20 . SING CE2 CZ2 yes N 20 . 17413 TRP 21 . DOUB CE3 CZ3 yes N 21 . 17413 TRP 22 . SING CE3 HE3 no N 22 . 17413 TRP 23 . DOUB CZ2 CH2 yes N 23 . 17413 TRP 24 . SING CZ2 HZ2 no N 24 . 17413 TRP 25 . SING CZ3 CH2 yes N 25 . 17413 TRP 26 . SING CZ3 HZ3 no N 26 . 17413 TRP 27 . SING CH2 HH2 no N 27 . 17413 TRP 28 . SING OXT HXT no N 28 . 17413 TRP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_A26I-TRAP-ILV _Sample.Sf_category sample _Sample.Sf_framecode A26I-TRAP-ILV _Sample.Entry_ID 17413 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 TRAP '[U-2H; U-15N; ILV-(13CH3)]' . . 1 $TRAP . . 1-1.5 . . mM . . . . 17413 1 2 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17413 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17413 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 17413 1 stop_ save_ ####################### # Sample conditions # ####################### save_25C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 25C _Sample_condition_list.Entry_ID 17413 _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 pH 8.0 . pH 17413 1 pressure 1 . atm 17413 1 temperature 273 . K 17413 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17413 _Software.ID 1 _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' . . 17413 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17413 1 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 17413 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 17413 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 17413 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 17413 _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-13C HSQC aliphatic' no . . . . . . . . . . 1 $A26I-TRAP-ILV isotropic . . 1 $25C . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17413 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 17413 _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 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 17413 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 17413 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 17413 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $25C _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 0.0115 _Assigned_chem_shift_list.Chem_shift_13C_err 0.0815 _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 'The average line width among all 29 NMR signals, divided by 2.' _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-13C HSQC aliphatic' . . . 17413 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 8 8 VAL HG11 H 1 0.4819 0.0115 . 1 . . . . 8 VAL HG11 . 17413 1 2 . 1 1 8 8 VAL HG12 H 1 0.4819 0.0115 . 1 . . . . 8 VAL HG11 . 17413 1 3 . 1 1 8 8 VAL HG13 H 1 0.4819 0.0115 . 1 . . . . 8 VAL HG11 . 17413 1 4 . 1 1 8 8 VAL HG21 H 1 0.5491 0.0115 . 1 . . . . 8 VAL HG21 . 17413 1 5 . 1 1 8 8 VAL HG22 H 1 0.5491 0.0115 . 1 . . . . 8 VAL HG21 . 17413 1 6 . 1 1 8 8 VAL HG23 H 1 0.5491 0.0115 . 1 . . . . 8 VAL HG21 . 17413 1 7 . 1 1 8 8 VAL CG1 C 13 21.3903 0.0815 . 1 . . . . 8 VAL CG1 . 17413 1 8 . 1 1 8 8 VAL CG2 C 13 19.0018 0.0815 . 1 . . . . 8 VAL CG2 . 17413 1 9 . 1 1 9 9 VAL HG11 H 1 0.8833 0.0115 . 1 . . . . 9 VAL HG11 . 17413 1 10 . 1 1 9 9 VAL HG12 H 1 0.8833 0.0115 . 1 . . . . 9 VAL HG11 . 17413 1 11 . 1 1 9 9 VAL HG13 H 1 0.8833 0.0115 . 1 . . . . 9 VAL HG11 . 17413 1 12 . 1 1 9 9 VAL HG21 H 1 1.2028 0.0115 . 1 . . . . 9 VAL HG21 . 17413 1 13 . 1 1 9 9 VAL HG22 H 1 1.2028 0.0115 . 1 . . . . 9 VAL HG21 . 17413 1 14 . 1 1 9 9 VAL HG23 H 1 1.2028 0.0115 . 1 . . . . 9 VAL HG21 . 17413 1 15 . 1 1 9 9 VAL CG1 C 13 21.5026 0.0815 . 1 . . . . 9 VAL CG1 . 17413 1 16 . 1 1 9 9 VAL CG2 C 13 21.6306 0.0815 . 1 . . . . 9 VAL CG2 . 17413 1 17 . 1 1 10 10 ILE HD11 H 1 0.6526 0.0115 . 1 . . . . 10 ILE HD11 . 17413 1 18 . 1 1 10 10 ILE HD12 H 1 0.6526 0.0115 . 1 . . . . 10 ILE HD11 . 17413 1 19 . 1 1 10 10 ILE HD13 H 1 0.6526 0.0115 . 1 . . . . 10 ILE HD11 . 17413 1 20 . 1 1 10 10 ILE CD1 C 13 16.0591 0.0815 . 1 . . . . 10 ILE CD1 . 17413 1 21 . 1 1 13 13 LEU HD11 H 1 0.9051 0.0115 . 1 . . . . 13 LEU HD11 . 17413 1 22 . 1 1 13 13 LEU HD12 H 1 0.9051 0.0115 . 1 . . . . 13 LEU HD11 . 17413 1 23 . 1 1 13 13 LEU HD13 H 1 0.9051 0.0115 . 1 . . . . 13 LEU HD11 . 17413 1 24 . 1 1 13 13 LEU HD21 H 1 0.8077 0.0115 . 1 . . . . 13 LEU HD21 . 17413 1 25 . 1 1 13 13 LEU HD22 H 1 0.8077 0.0115 . 1 . . . . 13 LEU HD21 . 17413 1 26 . 1 1 13 13 LEU HD23 H 1 0.8077 0.0115 . 1 . . . . 13 LEU HD21 . 17413 1 27 . 1 1 13 13 LEU CD1 C 13 25.5734 0.0815 . 1 . . . . 13 LEU CD1 . 17413 1 28 . 1 1 13 13 LEU CD2 C 13 21.3581 0.0815 . 1 . . . . 13 LEU CD2 . 17413 1 29 . 1 1 17 17 VAL HG11 H 1 0.6500 0.0115 . 1 . . . . 17 VAL HG11 . 17413 1 30 . 1 1 17 17 VAL HG12 H 1 0.6500 0.0115 . 1 . . . . 17 VAL HG11 . 17413 1 31 . 1 1 17 17 VAL HG13 H 1 0.6500 0.0115 . 1 . . . . 17 VAL HG11 . 17413 1 32 . 1 1 17 17 VAL HG21 H 1 1.1048 0.0115 . 1 . . . . 17 VAL HG21 . 17413 1 33 . 1 1 17 17 VAL HG22 H 1 1.1048 0.0115 . 1 . . . . 17 VAL HG21 . 17413 1 34 . 1 1 17 17 VAL HG23 H 1 1.1048 0.0115 . 1 . . . . 17 VAL HG21 . 17413 1 35 . 1 1 17 17 VAL CG1 C 13 20.4585 0.0815 . 1 . . . . 17 VAL CG1 . 17413 1 36 . 1 1 17 17 VAL CG2 C 13 24.5672 0.0815 . 1 . . . . 17 VAL CG2 . 17413 1 37 . 1 1 19 19 VAL HG11 H 1 0.6264 0.0115 . 1 . . . . 19 VAL HG11 . 17413 1 38 . 1 1 19 19 VAL HG12 H 1 0.6264 0.0115 . 1 . . . . 19 VAL HG11 . 17413 1 39 . 1 1 19 19 VAL HG13 H 1 0.6264 0.0115 . 1 . . . . 19 VAL HG11 . 17413 1 40 . 1 1 19 19 VAL HG21 H 1 0.7879 0.0115 . 1 . . . . 19 VAL HG21 . 17413 1 41 . 1 1 19 19 VAL HG22 H 1 0.7879 0.0115 . 1 . . . . 19 VAL HG21 . 17413 1 42 . 1 1 19 19 VAL HG23 H 1 0.7879 0.0115 . 1 . . . . 19 VAL HG21 . 17413 1 43 . 1 1 19 19 VAL CG1 C 13 21.0844 0.0815 . 1 . . . . 19 VAL CG1 . 17413 1 44 . 1 1 19 19 VAL CG2 C 13 21.4318 0.0815 . 1 . . . . 19 VAL CG2 . 17413 1 45 . 1 1 20 20 ILE HD11 H 1 0.4678 0.0115 . 1 . . . . 20 ILE HD11 . 17413 1 46 . 1 1 20 20 ILE HD12 H 1 0.4678 0.0115 . 1 . . . . 20 ILE HD11 . 17413 1 47 . 1 1 20 20 ILE HD13 H 1 0.4678 0.0115 . 1 . . . . 20 ILE HD11 . 17413 1 48 . 1 1 20 20 ILE CD1 C 13 14.0488 0.0815 . 1 . . . . 20 ILE CD1 . 17413 1 49 . 1 1 22 22 LEU HD11 H 1 0.4948 0.0115 . 1 . . . . 22 LEU HD11 . 17413 1 50 . 1 1 22 22 LEU HD12 H 1 0.4948 0.0115 . 1 . . . . 22 LEU HD11 . 17413 1 51 . 1 1 22 22 LEU HD13 H 1 0.4948 0.0115 . 1 . . . . 22 LEU HD11 . 17413 1 52 . 1 1 22 22 LEU HD21 H 1 0.5218 0.0115 . 1 . . . . 22 LEU HD21 . 17413 1 53 . 1 1 22 22 LEU HD22 H 1 0.5218 0.0115 . 1 . . . . 22 LEU HD21 . 17413 1 54 . 1 1 22 22 LEU HD23 H 1 0.5218 0.0115 . 1 . . . . 22 LEU HD21 . 17413 1 55 . 1 1 22 22 LEU CD1 C 13 24.2319 0.0815 . 1 . . . . 22 LEU CD1 . 17413 1 56 . 1 1 22 22 LEU CD2 C 13 24.6889 0.0815 . 1 . . . . 22 LEU CD2 . 17413 1 57 . 1 1 26 26 ILE HD11 H 1 0.8190 0.0115 . 1 . . . . 26 ILE HD11 . 17413 1 58 . 1 1 26 26 ILE HD12 H 1 0.8190 0.0115 . 1 . . . . 26 ILE HD11 . 17413 1 59 . 1 1 26 26 ILE HD13 H 1 0.8190 0.0115 . 1 . . . . 26 ILE HD11 . 17413 1 60 . 1 1 26 26 ILE CD1 C 13 13.7874 0.0815 . 1 . . . . 26 ILE CD1 . 17413 1 61 . 1 1 36 36 LEU HD11 H 1 0.7346 0.0115 . 1 . . . . 36 LEU HD11 . 17413 1 62 . 1 1 36 36 LEU HD12 H 1 0.7346 0.0115 . 1 . . . . 36 LEU HD11 . 17413 1 63 . 1 1 36 36 LEU HD13 H 1 0.7346 0.0115 . 1 . . . . 36 LEU HD11 . 17413 1 64 . 1 1 36 36 LEU HD21 H 1 0.7778 0.0115 . 1 . . . . 36 LEU HD21 . 17413 1 65 . 1 1 36 36 LEU HD22 H 1 0.7778 0.0115 . 1 . . . . 36 LEU HD21 . 17413 1 66 . 1 1 36 36 LEU HD23 H 1 0.7778 0.0115 . 1 . . . . 36 LEU HD21 . 17413 1 67 . 1 1 36 36 LEU CD1 C 13 25.8037 0.0815 . 1 . . . . 36 LEU CD1 . 17413 1 68 . 1 1 36 36 LEU CD2 C 13 24.3787 0.0815 . 1 . . . . 36 LEU CD2 . 17413 1 69 . 1 1 41 41 VAL HG11 H 1 0.7079 0.0115 . 1 . . . . 41 VAL HG11 . 17413 1 70 . 1 1 41 41 VAL HG12 H 1 0.7079 0.0115 . 1 . . . . 41 VAL HG11 . 17413 1 71 . 1 1 41 41 VAL HG13 H 1 0.7079 0.0115 . 1 . . . . 41 VAL HG11 . 17413 1 72 . 1 1 41 41 VAL HG21 H 1 0.7874 0.0115 . 1 . . . . 41 VAL HG21 . 17413 1 73 . 1 1 41 41 VAL HG22 H 1 0.7874 0.0115 . 1 . . . . 41 VAL HG21 . 17413 1 74 . 1 1 41 41 VAL HG23 H 1 0.7874 0.0115 . 1 . . . . 41 VAL HG21 . 17413 1 75 . 1 1 41 41 VAL CG1 C 13 21.2028 0.0815 . 1 . . . . 41 VAL CG1 . 17413 1 76 . 1 1 41 41 VAL CG2 C 13 21.9008 0.0815 . 1 . . . . 41 VAL CG2 . 17413 1 77 . 1 1 42 42 LEU HD11 H 1 0.5819 0.0115 . 1 . . . . 42 LEU HD11 . 17413 1 78 . 1 1 42 42 LEU HD12 H 1 0.5819 0.0115 . 1 . . . . 42 LEU HD11 . 17413 1 79 . 1 1 42 42 LEU HD13 H 1 0.5819 0.0115 . 1 . . . . 42 LEU HD11 . 17413 1 80 . 1 1 42 42 LEU HD21 H 1 0.4115 0.0115 . 1 . . . . 42 LEU HD21 . 17413 1 81 . 1 1 42 42 LEU HD22 H 1 0.4115 0.0115 . 1 . . . . 42 LEU HD21 . 17413 1 82 . 1 1 42 42 LEU HD23 H 1 0.4115 0.0115 . 1 . . . . 42 LEU HD21 . 17413 1 83 . 1 1 42 42 LEU CD1 C 13 23.2970 0.0815 . 1 . . . . 42 LEU CD1 . 17413 1 84 . 1 1 42 42 LEU CD2 C 13 26.0846 0.0815 . 1 . . . . 42 LEU CD2 . 17413 1 85 . 1 1 43 43 ILE HD11 H 1 0.6539 0.0115 . 1 . . . . 43 ILE HD11 . 17413 1 86 . 1 1 43 43 ILE HD12 H 1 0.6539 0.0115 . 1 . . . . 43 ILE HD11 . 17413 1 87 . 1 1 43 43 ILE HD13 H 1 0.6539 0.0115 . 1 . . . . 43 ILE HD11 . 17413 1 88 . 1 1 43 43 ILE CD1 C 13 14.4717 0.0815 . 1 . . . . 43 ILE CD1 . 17413 1 89 . 1 1 53 53 ILE HD11 H 1 0.1903 0.0115 . 1 . . . . 53 ILE HD11 . 17413 1 90 . 1 1 53 53 ILE HD12 H 1 0.1903 0.0115 . 1 . . . . 53 ILE HD11 . 17413 1 91 . 1 1 53 53 ILE HD13 H 1 0.1903 0.0115 . 1 . . . . 53 ILE HD11 . 17413 1 92 . 1 1 53 53 ILE CD1 C 13 13.1484 0.0815 . 1 . . . . 53 ILE CD1 . 17413 1 93 . 1 1 55 55 VAL HG11 H 1 0.7266 0.0115 . 1 . . . . 55 VAL HG11 . 17413 1 94 . 1 1 55 55 VAL HG12 H 1 0.7266 0.0115 . 1 . . . . 55 VAL HG11 . 17413 1 95 . 1 1 55 55 VAL HG13 H 1 0.7266 0.0115 . 1 . . . . 55 VAL HG11 . 17413 1 96 . 1 1 55 55 VAL HG21 H 1 0.7293 0.0115 . 1 . . . . 55 VAL HG21 . 17413 1 97 . 1 1 55 55 VAL HG22 H 1 0.7293 0.0115 . 1 . . . . 55 VAL HG21 . 17413 1 98 . 1 1 55 55 VAL HG23 H 1 0.7293 0.0115 . 1 . . . . 55 VAL HG21 . 17413 1 99 . 1 1 55 55 VAL CG1 C 13 21.6525 0.0815 . 1 . . . . 55 VAL CG1 . 17413 1 100 . 1 1 55 55 VAL CG2 C 13 21.0219 0.0815 . 1 . . . . 55 VAL CG2 . 17413 1 101 . 1 1 61 61 ILE HD11 H 1 0.7260 0.0115 . 1 . . . . 61 ILE HD11 . 17413 1 102 . 1 1 61 61 ILE HD12 H 1 0.7260 0.0115 . 1 . . . . 61 ILE HD11 . 17413 1 103 . 1 1 61 61 ILE HD13 H 1 0.7260 0.0115 . 1 . . . . 61 ILE HD11 . 17413 1 104 . 1 1 61 61 ILE CD1 C 13 14.5725 0.0815 . 1 . . . . 61 ILE CD1 . 17413 1 105 . 1 1 67 67 VAL HG11 H 1 0.7079 0.0115 . 1 . . . . 67 VAL HG11 . 17413 1 106 . 1 1 67 67 VAL HG12 H 1 0.7079 0.0115 . 1 . . . . 67 VAL HG11 . 17413 1 107 . 1 1 67 67 VAL HG13 H 1 0.7079 0.0115 . 1 . . . . 67 VAL HG11 . 17413 1 108 . 1 1 67 67 VAL HG21 H 1 0.8413 0.0115 . 1 . . . . 67 VAL HG21 . 17413 1 109 . 1 1 67 67 VAL HG22 H 1 0.8413 0.0115 . 1 . . . . 67 VAL HG21 . 17413 1 110 . 1 1 67 67 VAL HG23 H 1 0.8413 0.0115 . 1 . . . . 67 VAL HG21 . 17413 1 111 . 1 1 67 67 VAL CG1 C 13 21.2028 0.0815 . 1 . . . . 67 VAL CG1 . 17413 1 112 . 1 1 67 67 VAL CG2 C 13 20.9014 0.0815 . 1 . . . . 67 VAL CG2 . 17413 1 113 . 1 1 68 68 ILE HD11 H 1 0.8392 0.0115 . 1 . . . . 68 ILE HD11 . 17413 1 114 . 1 1 68 68 ILE HD12 H 1 0.8392 0.0115 . 1 . . . . 68 ILE HD11 . 17413 1 115 . 1 1 68 68 ILE HD13 H 1 0.8392 0.0115 . 1 . . . . 68 ILE HD11 . 17413 1 116 . 1 1 68 68 ILE CD1 C 13 15.3697 0.0815 . 1 . . . . 68 ILE CD1 . 17413 1 stop_ save_