data_16190 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16190 _Entry.Title ; Structure of the N-terminal domain of human cardiac troponin C bound to calcium ion and to the inhibitor W7 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-02-28 _Entry.Accession_date 2009-02-28 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details ; Structure of the N-terminal domain of human cardiac troponin C bound to the inhibitor W7 determined through isotopically edited and filtered transferred NOEs. This is based on the initial coordinates of 1LXF, the intraprotein conformational restraints of 1MXL, and target geometries for a calcium-binding loop. The amine moiety of W7 is charged in this structure determination. ; _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 Ryan Hoffman R. M.B. . 16190 2 Brian Sykes B. D. . 16190 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 . 'not applicable' 'not applicable' . 16190 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'calcium regulation' . 16190 cardiac . 16190 'cardiotonic drugs' . 16190 'striated muscle' . 16190 troponin . 16190 W7 . 16190 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16190 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 16190 '1H chemical shifts' 63 16190 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 4 . . 2010-06-02 2009-02-28 update BMRB 'edit assembly name' 16190 3 . . 2009-06-17 2009-02-28 update BMRB 'complete entry citation' 16190 2 . . 2009-05-29 2009-02-28 update author 'update entry citation' 16190 1 . . 2009-05-20 2009-02-28 original author 'original release' 16190 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KFX 'BMRB Entry Tracking System' 16190 stop_ save_ ############### # Citations # ############### save_citation _Citation.Sf_category citations _Citation.Sf_framecode citation _Citation.Entry_ID 16190 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19419198 _Citation.Full_citation . _Citation.Title 'Structure of the inhibitor w7 bound to the regulatory domain of cardiac troponin C' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 48 _Citation.Journal_issue 24 _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 5541 _Citation.Page_last 5552 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ryan Hoffman . M.B. . 16190 1 2 Brian Sykes . D. . 16190 1 stop_ save_ save_1MXL _Citation.Sf_category citations _Citation.Sf_framecode 1MXL _Citation.Entry_ID 16190 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10387074 _Citation.Full_citation . _Citation.Title 'Binding of cardiac troponin-I147-163 induces a structural opening in human cardiac troponin-C' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 38 _Citation.Journal_issue 26 _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 8289 _Citation.Page_last 8298 _Citation.Year 1999 _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 Monica Li . X. . 16190 2 2 Leonidas Spyracopoulos . . . 16190 2 3 Brian Sykes . D. . 16190 2 stop_ save_ save_1LXF _Citation.Sf_category citations _Citation.Sf_framecode 1LXF _Citation.Entry_ID 16190 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12060657 _Citation.Full_citation . _Citation.Title 'Structure of the regulatory N-domain of human cardiac troponin C in complex with human cardiac troponin I147-163 and bepridil.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 277 _Citation.Journal_issue 34 _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 31124 _Citation.Page_last 31133 _Citation.Year 2002 _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 Xu Wang . . . 16190 3 2 Monica Li . X. . 16190 3 3 Brian Sykes . D. . 16190 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16190 _Assembly.ID 1 _Assembly.Name 'cNTnC and WW7' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 cNTnC 1 $cNTnC A . yes native no no . . . 16190 1 2 N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE 2 $WW7 B . no . no no . . . 16190 1 3 'calcium ion' 3 $CA C . no . no no . . . 16190 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cNTnC _Entity.Sf_category entity _Entity.Sf_framecode cNTnC _Entity.Entry_ID 16190 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cNTnC _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID T _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDDIYKAAVEQLTEEQKNEF KAAFDIFVLGAEDGSISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRSMKDDS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 89 _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 10038.240 _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 15385 . F104W . . . . . 100.00 161 100.00 100.00 7.19e-54 . . . . 16190 1 2 no BMRB 15388 . F153W . . . . . 100.00 161 100.00 100.00 7.19e-54 . . . . 16190 1 3 no BMRB 15400 . F153(FTR) . . . . . 100.00 161 100.00 100.00 6.67e-54 . . . . 16190 1 4 no BMRB 15427 . F104(FTR) . . . . . 100.00 161 100.00 100.00 7.19e-54 . . . . 16190 1 5 no BMRB 16752 . TnC . . . . . 100.00 161 97.75 97.75 1.08e-52 . . . . 16190 1 6 no BMRB 17103 . cNTnC . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 16190 1 7 no BMRB 19789 . cNTnC . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 16190 1 8 no BMRB 25034 . cChimera . . . . . 100.00 141 98.88 98.88 1.41e-54 . . . . 16190 1 9 no BMRB 25035 . cChimeraX . . . . . 100.00 141 98.88 98.88 9.52e-55 . . . . 16190 1 10 no BMRB 25120 . cTnC . . . . . 100.00 161 100.00 100.00 7.93e-54 . . . . 16190 1 11 no BMRB 25495 . cNTnC . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 16190 1 12 no BMRB 25797 . entity_1 . . . . . 100.00 89 98.88 98.88 6.18e-54 . . . . 16190 1 13 no PDB 1AJ4 . "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 1 Structure" . . . . . 97.75 161 100.00 100.00 1.56e-52 . . . . 16190 1 14 no PDB 1AP4 . "Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Saturated State, Nmr, 40 Structures" . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 16190 1 15 no PDB 1DTL . "Crystal Structure Of Calcium-Saturated (3ca2+) Cardiac Troponin C Complexed With The Calcium Sensitizer Bepridil At 2.15 A Reso" . . . . . 100.00 161 100.00 100.00 7.43e-54 . . . . 16190 1 16 no PDB 1J1D . "Crystal Structure Of The 46kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" . . . . . 100.00 161 100.00 100.00 7.43e-54 . . . . 16190 1 17 no PDB 1J1E . "Crystal Structure Of The 52kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" . . . . . 100.00 161 100.00 100.00 7.43e-54 . . . . 16190 1 18 no PDB 1LA0 . "Solution Structure Of Calcium Saturated Cardiac Troponin C In The Troponin C-Troponin I Complex" . . . . . 100.00 161 97.75 97.75 1.08e-52 . . . . 16190 1 19 no PDB 1LXF . "Structure Of The Regulatory N-Domain Of Human Cardiac Troponin C In Complex With Human Cardiac Troponin-I(147- 163) And Bepridi" . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 16190 1 20 no PDB 1MXL . "Structure Of Cardiac Troponin C-troponin I Complex" . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 16190 1 21 no PDB 1SPY . "Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Free State, Nmr, 40 Structures" . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 16190 1 22 no PDB 1WRK . "Crystal Structure Of The N-Terminal Domain Of Human Cardiac Troponin C In Complex With Trifluoperazine (Orthrombic Crystal Form" . . . . . 98.88 88 100.00 100.00 3.60e-54 . . . . 16190 1 23 no PDB 1WRL . "Crystal Structure Of The N-Terminal Domain Of Human Cardiac Troponin C In Complex With Trifluoperazine (Monoclinic Crystal Form" . . . . . 98.88 88 100.00 100.00 3.60e-54 . . . . 16190 1 24 no PDB 2CTN . "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 30 Structures" . . . . . 97.75 89 100.00 100.00 1.14e-53 . . . . 16190 1 25 no PDB 2JT0 . "Solution Structure Of F104w Cardiac Troponin C" . . . . . 100.00 161 100.00 100.00 7.19e-54 . . . . 16190 1 26 no PDB 2JT3 . "Solution Structure Of F153w Cardiac Troponin C" . . . . . 100.00 161 100.00 100.00 7.19e-54 . . . . 16190 1 27 no PDB 2JT8 . "Solution Structure Of The F153-To-5-Flurotryptophan Mutant Of Human Cardiac Troponin C" . . . . . 100.00 161 100.00 100.00 6.67e-54 . . . . 16190 1 28 no PDB 2JTZ . "Solution Structure And Chemical Shift Assignments Of The F104-To-5-Flurotryptophan Mutant Of Cardiac Troponin C" . . . . . 100.00 161 100.00 100.00 6.67e-54 . . . . 16190 1 29 no PDB 2KFX . "Structure Of The N-Terminal Domain Of Human Cardiac Troponin C Bound To Calcium Ion And To The Inhibitor W7" . . . . . 100.00 89 100.00 100.00 6.41e-55 . . . . 16190 1 30 no PDB 2KRD . "Solution Structure Of The Regulatory Domain Of Human Cardiac C In Complex With The Switch Region Of Cardiac Troponin I A" . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 16190 1 31 no PDB 2L1R . "The Structure Of The Calcium-Sensitizer, Dfbp-O, In Complex With The N-Domain Of Troponin C And The Switch Region Of Troponin I" . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 16190 1 32 no PDB 2MKP . "N Domain Of Cardiac Troponin C Bound To The Switch Fragment Of Fast Skeletal Troponin I At Ph 6" . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 16190 1 33 no PDB 2MZP . "Structure And Dynamics Of The Acidosis-resistant A162h Mutant Of The Switch Region Of Troponin I Bound To The Regulatory Domain" . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 16190 1 34 no PDB 3SD6 . "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium At 1.4 Resolution." . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 16190 1 35 no PDB 3SWB . "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium At 1.7 A Resolution" . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 16190 1 36 no PDB 4GJE . "Crystal Structure Of The Refolded Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium" . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 16190 1 37 no DBJ BAA02369 . "cardiac troponin C [Gallus gallus]" . . . . . 100.00 161 97.75 97.75 1.08e-52 . . . . 16190 1 38 no DBJ BAG36483 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 161 97.75 97.75 1.20e-52 . . . . 16190 1 39 no EMBL CAA30736 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 161 97.75 97.75 1.20e-52 . . . . 16190 1 40 no EMBL CAG46663 . "TNNC1 [Homo sapiens]" . . . . . 100.00 161 97.75 97.75 1.20e-52 . . . . 16190 1 41 no EMBL CAG46683 . "TNNC1 [Homo sapiens]" . . . . . 100.00 161 97.75 97.75 1.20e-52 . . . . 16190 1 42 no GB AAA36772 . "slow twitch skeletal/cardiac muscle troponin C [Homo sapiens]" . . . . . 100.00 161 97.75 97.75 1.20e-52 . . . . 16190 1 43 no GB AAA37492 . "slow/cardiac troponin C, partial [Mus musculus]" . . . . . 100.00 161 97.75 97.75 1.10e-52 . . . . 16190 1 44 no GB AAA37493 . "slow/cardiac troponin C [Mus musculus]" . . . . . 100.00 161 97.75 97.75 1.10e-52 . . . . 16190 1 45 no GB AAA48654 . "slow muscle troponin C [Gallus gallus]" . . . . . 100.00 161 97.75 97.75 1.08e-52 . . . . 16190 1 46 no GB AAB91994 . "cardiac ventricular troponin C [Homo sapiens]" . . . . . 100.00 160 97.75 97.75 1.20e-52 . . . . 16190 1 47 no PIR TPHUCC . "troponin C, cardiac and slow skeletal muscle - human" . . . . . 100.00 161 97.75 97.75 1.20e-52 . . . . 16190 1 48 no PRF 1510257A . "troponin C" . . . . . 100.00 161 97.75 97.75 1.08e-52 . . . . 16190 1 49 no PRF 750650A . "troponin c,cardiac" . . . . . 100.00 161 97.75 97.75 1.08e-52 . . . . 16190 1 50 no REF NP_001029277 . "troponin C, slow skeletal and cardiac muscles [Rattus norvegicus]" . . . . . 100.00 161 97.75 97.75 1.10e-52 . . . . 16190 1 51 no REF NP_001029523 . "troponin C, slow skeletal and cardiac muscles [Bos taurus]" . . . . . 100.00 161 97.75 97.75 1.08e-52 . . . . 16190 1 52 no REF NP_001123715 . "troponin C, slow skeletal and cardiac muscles [Sus scrofa]" . . . . . 100.00 161 97.75 97.75 1.08e-52 . . . . 16190 1 53 no REF NP_001272501 . "troponin C, slow skeletal and cardiac muscles [Capra hircus]" . . . . . 100.00 161 97.75 97.75 1.08e-52 . . . . 16190 1 54 no REF NP_001291793 . "troponin C type 1 (slow) [Ailuropoda melanoleuca]" . . . . . 100.00 161 97.75 97.75 1.25e-52 . . . . 16190 1 55 no SP P02591 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 100.00 161 97.75 97.75 1.20e-52 . . . . 16190 1 56 no SP P09860 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 100.00 161 97.75 97.75 1.08e-52 . . . . 16190 1 57 no SP P19123 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 100.00 161 97.75 97.75 1.10e-52 . . . . 16190 1 58 no SP P63315 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 100.00 161 97.75 97.75 1.08e-52 . . . . 16190 1 59 no SP P63316 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 100.00 161 97.75 97.75 1.20e-52 . . . . 16190 1 60 no TPG DAA16908 . "TPA: troponin C, slow skeletal and cardiac muscles [Bos taurus]" . . . . . 100.00 161 97.75 97.75 1.08e-52 . . . . 16190 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 . 16190 1 2 . ASP . 16190 1 3 . ASP . 16190 1 4 . ILE . 16190 1 5 . TYR . 16190 1 6 . LYS . 16190 1 7 . ALA . 16190 1 8 . ALA . 16190 1 9 . VAL . 16190 1 10 . GLU . 16190 1 11 . GLN . 16190 1 12 . LEU . 16190 1 13 . THR . 16190 1 14 . GLU . 16190 1 15 . GLU . 16190 1 16 . GLN . 16190 1 17 . LYS . 16190 1 18 . ASN . 16190 1 19 . GLU . 16190 1 20 . PHE . 16190 1 21 . LYS . 16190 1 22 . ALA . 16190 1 23 . ALA . 16190 1 24 . PHE . 16190 1 25 . ASP . 16190 1 26 . ILE . 16190 1 27 . PHE . 16190 1 28 . VAL . 16190 1 29 . LEU . 16190 1 30 . GLY . 16190 1 31 . ALA . 16190 1 32 . GLU . 16190 1 33 . ASP . 16190 1 34 . GLY . 16190 1 35 . SER . 16190 1 36 . ILE . 16190 1 37 . SER . 16190 1 38 . THR . 16190 1 39 . LYS . 16190 1 40 . GLU . 16190 1 41 . LEU . 16190 1 42 . GLY . 16190 1 43 . LYS . 16190 1 44 . VAL . 16190 1 45 . MET . 16190 1 46 . ARG . 16190 1 47 . MET . 16190 1 48 . LEU . 16190 1 49 . GLY . 16190 1 50 . GLN . 16190 1 51 . ASN . 16190 1 52 . PRO . 16190 1 53 . THR . 16190 1 54 . PRO . 16190 1 55 . GLU . 16190 1 56 . GLU . 16190 1 57 . LEU . 16190 1 58 . GLN . 16190 1 59 . GLU . 16190 1 60 . MET . 16190 1 61 . ILE . 16190 1 62 . ASP . 16190 1 63 . GLU . 16190 1 64 . VAL . 16190 1 65 . ASP . 16190 1 66 . GLU . 16190 1 67 . ASP . 16190 1 68 . GLY . 16190 1 69 . SER . 16190 1 70 . GLY . 16190 1 71 . THR . 16190 1 72 . VAL . 16190 1 73 . ASP . 16190 1 74 . PHE . 16190 1 75 . ASP . 16190 1 76 . GLU . 16190 1 77 . PHE . 16190 1 78 . LEU . 16190 1 79 . VAL . 16190 1 80 . MET . 16190 1 81 . MET . 16190 1 82 . VAL . 16190 1 83 . ARG . 16190 1 84 . SER . 16190 1 85 . MET . 16190 1 86 . LYS . 16190 1 87 . ASP . 16190 1 88 . ASP . 16190 1 89 . SER . 16190 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 16190 1 . ASP 2 2 16190 1 . ASP 3 3 16190 1 . ILE 4 4 16190 1 . TYR 5 5 16190 1 . LYS 6 6 16190 1 . ALA 7 7 16190 1 . ALA 8 8 16190 1 . VAL 9 9 16190 1 . GLU 10 10 16190 1 . GLN 11 11 16190 1 . LEU 12 12 16190 1 . THR 13 13 16190 1 . GLU 14 14 16190 1 . GLU 15 15 16190 1 . GLN 16 16 16190 1 . LYS 17 17 16190 1 . ASN 18 18 16190 1 . GLU 19 19 16190 1 . PHE 20 20 16190 1 . LYS 21 21 16190 1 . ALA 22 22 16190 1 . ALA 23 23 16190 1 . PHE 24 24 16190 1 . ASP 25 25 16190 1 . ILE 26 26 16190 1 . PHE 27 27 16190 1 . VAL 28 28 16190 1 . LEU 29 29 16190 1 . GLY 30 30 16190 1 . ALA 31 31 16190 1 . GLU 32 32 16190 1 . ASP 33 33 16190 1 . GLY 34 34 16190 1 . SER 35 35 16190 1 . ILE 36 36 16190 1 . SER 37 37 16190 1 . THR 38 38 16190 1 . LYS 39 39 16190 1 . GLU 40 40 16190 1 . LEU 41 41 16190 1 . GLY 42 42 16190 1 . LYS 43 43 16190 1 . VAL 44 44 16190 1 . MET 45 45 16190 1 . ARG 46 46 16190 1 . MET 47 47 16190 1 . LEU 48 48 16190 1 . GLY 49 49 16190 1 . GLN 50 50 16190 1 . ASN 51 51 16190 1 . PRO 52 52 16190 1 . THR 53 53 16190 1 . PRO 54 54 16190 1 . GLU 55 55 16190 1 . GLU 56 56 16190 1 . LEU 57 57 16190 1 . GLN 58 58 16190 1 . GLU 59 59 16190 1 . MET 60 60 16190 1 . ILE 61 61 16190 1 . ASP 62 62 16190 1 . GLU 63 63 16190 1 . VAL 64 64 16190 1 . ASP 65 65 16190 1 . GLU 66 66 16190 1 . ASP 67 67 16190 1 . GLY 68 68 16190 1 . SER 69 69 16190 1 . GLY 70 70 16190 1 . THR 71 71 16190 1 . VAL 72 72 16190 1 . ASP 73 73 16190 1 . PHE 74 74 16190 1 . ASP 75 75 16190 1 . GLU 76 76 16190 1 . PHE 77 77 16190 1 . LEU 78 78 16190 1 . VAL 79 79 16190 1 . MET 80 80 16190 1 . MET 81 81 16190 1 . VAL 82 82 16190 1 . ARG 83 83 16190 1 . SER 84 84 16190 1 . MET 85 85 16190 1 . LYS 86 86 16190 1 . ASP 87 87 16190 1 . ASP 88 88 16190 1 . SER 89 89 16190 1 stop_ save_ save_WW7 _Entity.Sf_category entity _Entity.Sf_framecode WW7 _Entity.Entry_ID 16190 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name WW7 _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 WW7 _Entity.Nonpolymer_comp_label $chem_comp_WW7 _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 . WW7 . 16190 2 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 16190 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CA _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 . CA . 16190 3 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 16190 _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 $cNTnC . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . 'Recombinant protein. Mutated from wildtype TnC sequence at positions 35 and 84 (Cys substituted with Ser).' . . 16190 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 16190 _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 $cNTnC . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET . . . . . . 16190 1 2 2 $WW7 . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16190 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_WW7 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_WW7 _Chem_comp.Entry_ID 16190 _Chem_comp.ID WW7 _Chem_comp.Provenance . _Chem_comp.Name N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code WW7 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-15 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code WW7 _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 . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C16 H21 Cl N2 O2 S' _Chem_comp.Formula_weight 340.868 _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 1MUX _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 Tue Nov 18 21:00:00 2008 ; _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 c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN SMILES 'OpenEye OEToolkits' 1.5.0 16190 WW7 c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16190 WW7 IDEHCMNLNCJQST-UHFFFAOYAS InChIKey InChI 1.02b 16190 WW7 InChI=1/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2 InChI InChI 1.02b 16190 WW7 NCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12 SMILES CACTVS 3.341 16190 WW7 NCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12 SMILES_CANONICAL CACTVS 3.341 16190 WW7 O=S(=O)(c1cccc2c1cccc2Cl)NCCCCCCN SMILES ACDLabs 10.04 16190 WW7 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 N-(6-aminohexyl)-5-chloro-naphthalene-1-sulfonamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16190 WW7 N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide 'SYSTEMATIC NAME' ACDLabs 10.04 16190 WW7 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 S1 . S1 . . S . . N 0 . . . . no no . . . . -38.346 . -6.992 . -13.497 . 2.487 0.171 -0.628 1 . 16190 WW7 O1 . O1 . . O . . N 0 . . . . no no . . . . -38.727 . -7.569 . -12.242 . 2.936 1.307 -1.353 2 . 16190 WW7 O2 . O2 . . O . . N 0 . . . . no no . . . . -39.188 . -7.186 . -14.637 . 3.309 -0.902 -0.190 3 . 16190 WW7 N1 . N1 . . N . . N 0 . . . . no no . . . . -38.413 . -5.278 . -13.206 . 1.759 0.765 0.734 4 . 16190 WW7 C4 . C4 . . C . . N 0 . . . . yes no . . . . -33.778 . -8.040 . -14.107 . -0.748 -1.763 -3.188 5 . 16190 WW7 C3 . C3 . . C . . N 0 . . . . yes no . . . . -34.358 . -7.743 . -12.807 . 0.266 -2.498 -2.657 6 . 16190 WW7 C2 . C2 . . C . . N 0 . . . . yes no . . . . -35.782 . -7.440 . -12.682 . 1.252 -1.900 -1.875 7 . 16190 WW7 C1 . C1 . . C . . N 0 . . . . yes no . . . . -36.658 . -7.425 . -13.841 . 1.229 -0.563 -1.620 8 . 16190 WW7 C9 . C9 . . C . . N 0 . . . . yes no . . . . -36.104 . -7.723 . -15.168 . 0.194 0.227 -2.147 9 . 16190 WW7 C10 . C10 . . C . . N 0 . . . . yes no . . . . -34.621 . -8.039 . -15.292 . -0.805 -0.380 -2.947 10 . 16190 WW7 CL1 . CL1 . . CL . . N 0 . . . . no no . . . . -32.381 . -8.733 . -16.843 . -3.077 -0.310 -4.457 11 . 16190 WW7 C5 . C5 . . C . . N 0 . . . . yes no . . . . -34.057 . -8.368 . -16.595 . -1.837 0.412 -3.480 12 . 16190 WW7 C6 . C6 . . C . . N 0 . . . . yes no . . . . -34.912 . -8.395 . -17.767 . -1.860 1.750 -3.224 13 . 16190 WW7 C7 . C7 . . C . . N 0 . . . . yes no . . . . -36.335 . -8.087 . -17.659 . -0.873 2.347 -2.442 14 . 16190 WW7 C8 . C8 . . C . . N 0 . . . . yes no . . . . -36.932 . -7.754 . -16.372 . 0.140 1.611 -1.910 15 . 16190 WW7 C11 . C11 . . C . . N 0 . . . . no no . . . . -37.766 . -4.724 . -12.016 . 1.130 -0.151 1.688 16 . 16190 WW7 C12 . C12 . . C . . N 0 . . . . no no . . . . -38.085 . -3.235 . -11.920 . 0.646 0.635 2.908 17 . 16190 WW7 C14 . C14 . . C . . N 0 . . . . no no . . . . -37.820 . -1.182 . -10.544 . -0.494 0.463 5.124 18 . 16190 WW7 C13 . C13 . . C . . N 0 . . . . no no . . . . -37.422 . -2.649 . -10.676 . -0.009 -0.322 3.904 19 . 16190 WW7 C15 . C15 . . C . . N 0 . . . . no no . . . . -37.166 . -0.582 . -9.303 . -1.150 -0.493 6.121 20 . 16190 WW7 C16 . C16 . . C . . N 0 . . . . no no . . . . -37.606 . 0.872 . -9.161 . -1.634 0.292 7.341 21 . 16190 WW7 N2 . N2 . . N . . N 0 . . . . no no . . . . -36.988 . 1.554 . -8.032 . -2.264 -0.627 8.297 22 . 16190 WW7 HN1 . HN1 . . H . . N 0 . . . . no no . . . . -39.385 . -4.996 . -13.202 . 1.748 1.721 0.901 23 . 16190 WW7 H4 . H4 . . H . . N 0 . . . . no no . . . . -32.727 . -8.264 . -14.212 . -1.505 -2.240 -3.793 24 . 16190 WW7 H3 . H3 . . H . . N 0 . . . . no no . . . . -33.733 . -7.761 . -11.926 . 0.308 -3.561 -2.844 25 . 16190 WW7 H2 . H2 . . H . . N 0 . . . . no no . . . . -36.205 . -7.224 . -11.716 . 2.047 -2.506 -1.465 26 . 16190 WW7 H6 . H6 . . H . . N 0 . . . . no no . . . . -34.489 . -8.664 . -18.720 . -2.653 2.356 -3.634 27 . 16190 WW7 H7 . H7 . . H . . N 0 . . . . no no . . . . -36.949 . -8.109 . -18.545 . -0.914 3.410 -2.255 28 . 16190 WW7 H8 . H8 . . H . . N 0 . . . . no no . . . . -37.985 . -7.545 . -16.342 . 0.898 2.088 -1.306 29 . 16190 WW7 H111 . H111 . . H . . N 0 . . . . no no . . . . -38.147 . -5.229 . -11.139 . 1.856 -0.900 2.004 30 . 16190 WW7 H112 . H112 . . H . . N 0 . . . . no no . . . . -36.695 . -4.860 . -12.073 . 0.282 -0.644 1.213 31 . 16190 WW7 H121 . H121 . . H . . N 0 . . . . no no . . . . -37.714 . -2.729 . -12.798 . -0.079 1.384 2.592 32 . 16190 WW7 H122 . H122 . . H . . N 0 . . . . no no . . . . -39.154 . -3.102 . -11.853 . 1.494 1.128 3.383 33 . 16190 WW7 H141 . H141 . . H . . N 0 . . . . no no . . . . -38.894 . -1.108 . -10.456 . -1.220 1.213 4.809 34 . 16190 WW7 H142 . H142 . . H . . N 0 . . . . no no . . . . -37.494 . -0.641 . -11.419 . 0.354 0.956 5.599 35 . 16190 WW7 H131 . H131 . . H . . N 0 . . . . no no . . . . -37.751 . -3.191 . -9.802 . 0.716 -1.072 4.220 36 . 16190 WW7 H132 . H132 . . H . . N 0 . . . . no no . . . . -36.350 . -2.726 . -10.767 . -0.858 -0.815 3.430 37 . 16190 WW7 H151 . H151 . . H . . N 0 . . . . no no . . . . -37.470 . -1.139 . -8.427 . -0.424 -1.243 6.436 38 . 16190 WW7 H152 . H152 . . H . . N 0 . . . . no no . . . . -36.091 . -0.627 . -9.404 . -1.998 -0.986 5.646 39 . 16190 WW7 H161 . H161 . . H . . N 0 . . . . no no . . . . -38.677 . 0.912 . -9.022 . -2.360 1.042 7.025 40 . 16190 WW7 H162 . H162 . . H . . N 0 . . . . no no . . . . -37.341 . 1.412 . -10.055 . -0.786 0.785 7.815 41 . 16190 WW7 HN21 . HN21 . . H . . N 0 . . . . no no . . . . -37.137 . 1.040 . -7.172 . -2.567 -0.067 9.081 42 . 16190 WW7 HN22 . HN22 . . H . . N 0 . . . . no no . . . . -35.990 . 1.634 . -8.177 . -3.099 -0.979 7.854 43 . 16190 WW7 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 . DOUB S1 O1 no N 1 . 16190 WW7 2 . DOUB S1 O2 no N 2 . 16190 WW7 3 . SING S1 N1 no N 3 . 16190 WW7 4 . SING S1 C1 no N 4 . 16190 WW7 5 . SING N1 C11 no N 5 . 16190 WW7 6 . SING N1 HN1 no N 6 . 16190 WW7 7 . DOUB C4 C3 yes N 7 . 16190 WW7 8 . SING C4 C10 yes N 8 . 16190 WW7 9 . SING C4 H4 no N 9 . 16190 WW7 10 . SING C3 C2 yes N 10 . 16190 WW7 11 . SING C3 H3 no N 11 . 16190 WW7 12 . DOUB C2 C1 yes N 12 . 16190 WW7 13 . SING C2 H2 no N 13 . 16190 WW7 14 . SING C1 C9 yes N 14 . 16190 WW7 15 . DOUB C9 C10 yes N 15 . 16190 WW7 16 . SING C9 C8 yes N 16 . 16190 WW7 17 . SING C10 C5 yes N 17 . 16190 WW7 18 . SING CL1 C5 no N 18 . 16190 WW7 19 . DOUB C5 C6 yes N 19 . 16190 WW7 20 . SING C6 C7 yes N 20 . 16190 WW7 21 . SING C6 H6 no N 21 . 16190 WW7 22 . DOUB C7 C8 yes N 22 . 16190 WW7 23 . SING C7 H7 no N 23 . 16190 WW7 24 . SING C8 H8 no N 24 . 16190 WW7 25 . SING C11 C12 no N 25 . 16190 WW7 26 . SING C11 H111 no N 26 . 16190 WW7 27 . SING C11 H112 no N 27 . 16190 WW7 28 . SING C12 C13 no N 28 . 16190 WW7 29 . SING C12 H121 no N 29 . 16190 WW7 30 . SING C12 H122 no N 30 . 16190 WW7 31 . SING C14 C13 no N 31 . 16190 WW7 32 . SING C14 C15 no N 32 . 16190 WW7 33 . SING C14 H141 no N 33 . 16190 WW7 34 . SING C14 H142 no N 34 . 16190 WW7 35 . SING C13 H131 no N 35 . 16190 WW7 36 . SING C13 H132 no N 36 . 16190 WW7 37 . SING C15 C16 no N 37 . 16190 WW7 38 . SING C15 H151 no N 38 . 16190 WW7 39 . SING C15 H152 no N 39 . 16190 WW7 40 . SING C16 N2 no N 40 . 16190 WW7 41 . SING C16 H161 no N 41 . 16190 WW7 42 . SING C16 H162 no N 42 . 16190 WW7 43 . SING N2 HN21 no N 43 . 16190 WW7 44 . SING N2 HN22 no N 44 . 16190 WW7 stop_ save_ save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 16190 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-15 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 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 Tue Nov 18 18:34:14 2008 ; _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 BHPQYMZQTOCNFJ-UHFFFAOYAP InChIKey InChI 1.02b 16190 CA [Ca++] SMILES CACTVS 3.341 16190 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 16190 CA [Ca+2] SMILES ACDLabs 10.04 16190 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 16190 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16190 CA InChI=1/Ca/q+2 InChI InChI 1.02b 16190 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 16190 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16190 CA 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 . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 16190 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 16190 _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 cNTnC '[U-99% 13C; U-99% 15N]' . . 1 $cNTnC . . 0.8 . . mM . . . . 16190 1 2 'CALCIUM ION' 'natural abundance' . . 3 $CA . . 4.9 . . mM . . . . 16190 1 3 N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE 'natural abundance' . . 2 $WW7 . . 0.8 . . mM . . . . 16190 1 4 imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 16190 1 5 DSS '[U-99% 2H]' . . . . . . 83 . . mM . . . . 16190 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 16190 _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 6.75 0.25 pH 16190 1 temperature 303 . K 16190 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 16190 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16190 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16190 1 processing 16190 1 stop_ save_ save_NMRViewJ _Software.Sf_category software _Software.Sf_framecode NMRViewJ _Software.Entry_ID 16190 _Software.ID 2 _Software.Name NMRViewJ _Software.Version 8.0.a18 _Software.Details 'by Bruce Johnson, One Moon Scientific Inc.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'One Moon Scientific Inc.' '1450 South Rolling Rd. Baltimore, NJ 21227' http://www.onemoonscientific.com 16190 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral assignment' 16190 2 stop_ save_ save_Fillshifts _Software.Sf_category software _Software.Sf_framecode Fillshifts _Software.Entry_ID 16190 _Software.ID 3 _Software.Name Fillshifts _Software.Version 4.02 _Software.Details 'by Leigh Willard, Stephane Gagne, and Pascal Mercier.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Leigh Willard, Stephane Gagne, and Pascal Mercier' . . 16190 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'averaging of chemical shifts' 16190 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16190 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16190 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 16190 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 16190 1 2 spectrometer_2 Varian INOVA . 800 . . . 16190 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 16190 _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 '3D-{1H,12C}-filtered-{1H,13C}-edited NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 16190 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID 16190 _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 . . . . . . . . . 16190 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16190 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_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 16190 _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 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D-{1H,12C}-filtered-{1H,13C}-edited NOESY' . . . 16190 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 4 4 ILE HD11 H 1 0.7260 0.01 . 1 . . . . 4 ILE HD11 . 16190 1 2 . 1 1 4 4 ILE HD12 H 1 0.7260 0.01 . 1 . . . . 4 ILE HD11 . 16190 1 3 . 1 1 4 4 ILE HD13 H 1 0.7260 0.01 . 1 . . . . 4 ILE HD11 . 16190 1 4 . 1 1 4 4 ILE CD1 C 13 13.3360 0.2 . 1 . . . . 4 ILE CD1 . 16190 1 5 . 1 1 7 7 ALA HB1 H 1 1.4280 0.01 . 1 . . . . 7 ALA HB1 . 16190 1 6 . 1 1 7 7 ALA HB2 H 1 1.4280 0.01 . 1 . . . . 7 ALA HB1 . 16190 1 7 . 1 1 7 7 ALA HB3 H 1 1.4280 0.01 . 1 . . . . 7 ALA HB1 . 16190 1 8 . 1 1 7 7 ALA CB C 13 18.1470 0.2 . 1 . . . . 7 ALA CB . 16190 1 9 . 1 1 12 12 LEU HD21 H 1 0.9230 0.01 . 2 . . . . 12 LEU HD21 . 16190 1 10 . 1 1 12 12 LEU HD22 H 1 0.9230 0.01 . 2 . . . . 12 LEU HD21 . 16190 1 11 . 1 1 12 12 LEU HD23 H 1 0.9230 0.01 . 2 . . . . 12 LEU HD21 . 16190 1 12 . 1 1 12 12 LEU CD2 C 13 23.2140 0.2 . 2 . . . . 12 LEU CD2 . 16190 1 13 . 1 1 13 13 THR HG21 H 1 1.4200 0.01 . 1 . . . . 13 THR HG21 . 16190 1 14 . 1 1 13 13 THR HG22 H 1 1.4200 0.01 . 1 . . . . 13 THR HG21 . 16190 1 15 . 1 1 13 13 THR HG23 H 1 1.4200 0.01 . 1 . . . . 13 THR HG21 . 16190 1 16 . 1 1 13 13 THR CG2 C 13 21.7770 0.2 . 1 . . . . 13 THR CG2 . 16190 1 17 . 1 1 22 22 ALA HB1 H 1 1.5460 0.01 . 1 . . . . 22 ALA HB1 . 16190 1 18 . 1 1 22 22 ALA HB2 H 1 1.5460 0.01 . 1 . . . . 22 ALA HB1 . 16190 1 19 . 1 1 22 22 ALA HB3 H 1 1.5460 0.01 . 1 . . . . 22 ALA HB1 . 16190 1 20 . 1 1 22 22 ALA CB C 13 18.0690 0.2 . 1 . . . . 22 ALA CB . 16190 1 21 . 1 1 23 23 ALA HB1 H 1 1.7620 0.01 . 1 . . . . 23 ALA HB1 . 16190 1 22 . 1 1 23 23 ALA HB2 H 1 1.7620 0.01 . 1 . . . . 23 ALA HB1 . 16190 1 23 . 1 1 23 23 ALA HB3 H 1 1.7620 0.01 . 1 . . . . 23 ALA HB1 . 16190 1 24 . 1 1 23 23 ALA CB C 13 18.5760 0.2 . 1 . . . . 23 ALA CB . 16190 1 25 . 1 1 26 26 ILE HD11 H 1 0.8090 0.01 . 1 . . . . 26 ILE HD11 . 16190 1 26 . 1 1 26 26 ILE HD12 H 1 0.8090 0.01 . 1 . . . . 26 ILE HD11 . 16190 1 27 . 1 1 26 26 ILE HD13 H 1 0.8090 0.01 . 1 . . . . 26 ILE HD11 . 16190 1 28 . 1 1 26 26 ILE CD1 C 13 12.9230 0.2 . 1 . . . . 26 ILE CD1 . 16190 1 29 . 1 1 29 29 LEU HD21 H 1 0.9270 0.01 . 2 . . . . 29 LEU HD21 . 16190 1 30 . 1 1 29 29 LEU HD22 H 1 0.9270 0.01 . 2 . . . . 29 LEU HD21 . 16190 1 31 . 1 1 29 29 LEU HD23 H 1 0.9270 0.01 . 2 . . . . 29 LEU HD21 . 16190 1 32 . 1 1 29 29 LEU CD2 C 13 24.9200 0.2 . 2 . . . . 29 LEU CD2 . 16190 1 33 . 1 1 31 31 ALA HB1 H 1 1.5480 0.01 . 1 . . . . 31 ALA HB1 . 16190 1 34 . 1 1 31 31 ALA HB2 H 1 1.5480 0.01 . 1 . . . . 31 ALA HB1 . 16190 1 35 . 1 1 31 31 ALA HB3 H 1 1.5480 0.01 . 1 . . . . 31 ALA HB1 . 16190 1 36 . 1 1 31 31 ALA CB C 13 19.5280 0.2 . 1 . . . . 31 ALA CB . 16190 1 37 . 1 1 36 36 ILE HD11 H 1 0.6810 0.01 . 1 . . . . 36 ILE HD11 . 16190 1 38 . 1 1 36 36 ILE HD12 H 1 0.6810 0.01 . 1 . . . . 36 ILE HD11 . 16190 1 39 . 1 1 36 36 ILE HD13 H 1 0.6810 0.01 . 1 . . . . 36 ILE HD11 . 16190 1 40 . 1 1 36 36 ILE CD1 C 13 14.9910 0.2 . 1 . . . . 36 ILE CD1 . 16190 1 41 . 1 1 44 44 VAL HG11 H 1 0.6670 0.01 . 2 . . . . 44 VAL HG11 . 16190 1 42 . 1 1 44 44 VAL HG12 H 1 0.6670 0.01 . 2 . . . . 44 VAL HG11 . 16190 1 43 . 1 1 44 44 VAL HG13 H 1 0.6670 0.01 . 2 . . . . 44 VAL HG11 . 16190 1 44 . 1 1 44 44 VAL HG21 H 1 0.3890 0.01 . 2 . . . . 44 VAL HG21 . 16190 1 45 . 1 1 44 44 VAL HG22 H 1 0.3890 0.01 . 2 . . . . 44 VAL HG21 . 16190 1 46 . 1 1 44 44 VAL HG23 H 1 0.3890 0.01 . 2 . . . . 44 VAL HG21 . 16190 1 47 . 1 1 44 44 VAL CG1 C 13 21.2760 0.2 . 2 . . . . 44 VAL CG1 . 16190 1 48 . 1 1 44 44 VAL CG2 C 13 21.5570 0.2 . 2 . . . . 44 VAL CG2 . 16190 1 49 . 1 1 45 45 MET HE1 H 1 1.7310 0.01 . 1 . . . . 45 MET HE1 . 16190 1 50 . 1 1 45 45 MET HE2 H 1 1.7310 0.01 . 1 . . . . 45 MET HE1 . 16190 1 51 . 1 1 45 45 MET HE3 H 1 1.7310 0.01 . 1 . . . . 45 MET HE1 . 16190 1 52 . 1 1 45 45 MET CE C 13 17.8060 0.2 . 1 . . . . 45 MET CE . 16190 1 53 . 1 1 57 57 LEU HD21 H 1 0.8530 0.01 . 2 . . . . 57 LEU HD21 . 16190 1 54 . 1 1 57 57 LEU HD22 H 1 0.8530 0.01 . 2 . . . . 57 LEU HD21 . 16190 1 55 . 1 1 57 57 LEU HD23 H 1 0.8530 0.01 . 2 . . . . 57 LEU HD21 . 16190 1 56 . 1 1 57 57 LEU CD2 C 13 25.2100 0.2 . 2 . . . . 57 LEU CD2 . 16190 1 57 . 1 1 60 60 MET HE1 H 1 1.8300 0.01 . 1 . . . . 60 MET HE1 . 16190 1 58 . 1 1 60 60 MET HE2 H 1 1.8300 0.01 . 1 . . . . 60 MET HE1 . 16190 1 59 . 1 1 60 60 MET HE3 H 1 1.8300 0.01 . 1 . . . . 60 MET HE1 . 16190 1 60 . 1 1 60 60 MET CE C 13 17.2500 0.2 . 1 . . . . 60 MET CE . 16190 1 61 . 1 1 61 61 ILE HG21 H 1 0.8330 0.01 . 1 . . . . 61 ILE HG21 . 16190 1 62 . 1 1 61 61 ILE HG22 H 1 0.8330 0.01 . 1 . . . . 61 ILE HG21 . 16190 1 63 . 1 1 61 61 ILE HG23 H 1 0.8330 0.01 . 1 . . . . 61 ILE HG21 . 16190 1 64 . 1 1 61 61 ILE CG2 C 13 16.4660 0.2 . 1 . . . . 61 ILE CG2 . 16190 1 65 . 1 1 71 71 THR HG21 H 1 1.2650 0.01 . 1 . . . . 71 THR HG21 . 16190 1 66 . 1 1 71 71 THR HG22 H 1 1.2650 0.01 . 1 . . . . 71 THR HG21 . 16190 1 67 . 1 1 71 71 THR HG23 H 1 1.2650 0.01 . 1 . . . . 71 THR HG21 . 16190 1 68 . 1 1 71 71 THR CG2 C 13 22.5630 0.2 . 1 . . . . 71 THR CG2 . 16190 1 69 . 1 1 72 72 VAL HG11 H 1 0.7150 0.01 . 2 . . . . 72 VAL HG11 . 16190 1 70 . 1 1 72 72 VAL HG12 H 1 0.7150 0.01 . 2 . . . . 72 VAL HG11 . 16190 1 71 . 1 1 72 72 VAL HG13 H 1 0.7150 0.01 . 2 . . . . 72 VAL HG11 . 16190 1 72 . 1 1 72 72 VAL CG1 C 13 22.7070 0.2 . 2 . . . . 72 VAL CG1 . 16190 1 73 . 1 1 78 78 LEU HD21 H 1 0.6320 0.01 . 2 . . . . 78 LEU HD21 . 16190 1 74 . 1 1 78 78 LEU HD22 H 1 0.6320 0.01 . 2 . . . . 78 LEU HD21 . 16190 1 75 . 1 1 78 78 LEU HD23 H 1 0.6320 0.01 . 2 . . . . 78 LEU HD21 . 16190 1 76 . 1 1 78 78 LEU CD2 C 13 25.7410 0.2 . 2 . . . . 78 LEU CD2 . 16190 1 77 . 1 1 81 81 MET HE1 H 1 1.3870 0.01 . 1 . . . . 81 MET HE1 . 16190 1 78 . 1 1 81 81 MET HE2 H 1 1.3870 0.01 . 1 . . . . 81 MET HE1 . 16190 1 79 . 1 1 81 81 MET HE3 H 1 1.3870 0.01 . 1 . . . . 81 MET HE1 . 16190 1 80 . 1 1 81 81 MET CE C 13 17.3710 0.2 . 1 . . . . 81 MET CE . 16190 1 81 . 1 1 82 82 VAL HG21 H 1 1.1100 0.01 . 2 . . . . 82 VAL HG21 . 16190 1 82 . 1 1 82 82 VAL HG22 H 1 1.1100 0.01 . 2 . . . . 82 VAL HG21 . 16190 1 83 . 1 1 82 82 VAL HG23 H 1 1.1100 0.01 . 2 . . . . 82 VAL HG21 . 16190 1 84 . 1 1 82 82 VAL CG2 C 13 22.1950 0.2 . 2 . . . . 82 VAL CG2 . 16190 1 stop_ save_