data_19789 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19789 _Entry.Title ; N domain of cardiac troponin C bound to the switch fragment of fast skeletal troponin I at pH 6 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-02-11 _Entry.Accession_date 2014-02-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Ian Robertson . M. . 19789 2 Sandra Pineda-Sanabria . E. . 19789 3 Peter Holmes . C. . 19789 4 Brian Sykes . D. . 19789 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19789 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Calcium binding' . 19789 EF-hand . 19789 Ischemia . 19789 'troponin C' . 19789 'troponin I' . 19789 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 19789 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 94 19789 '15N chemical shifts' 82 19789 '1H chemical shifts' 416 19789 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-04-23 2014-02-24 update BMRB 'update entry citation' 19789 1 . . 2014-02-11 2014-02-24 original author 'original release' 19789 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MKP 'BMRB Entry Tracking System' 19789 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19789 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24333682 _Citation.Full_citation . _Citation.Title 'Conformation of the critical pH sensitive region of troponin depends upon a single residue in troponin I.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Arch. Biochem. Biophys.' _Citation.Journal_name_full 'Archives of biochemistry and biophysics' _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year 2013 _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 Robertson . M. . 19789 1 2 Sandra Pineda-Sanabria . E. . 19789 1 3 Peter Holmes . C. . 19789 1 4 Brian Sykes . D. . 19789 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19789 _Assembly.ID 1 _Assembly.Name 'N domain of cardiac troponin C bound to the switch fragment of fast skeletal troponin I' _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 . . . 19789 1 2 sTnI(115-131) 2 $sTnI(115-131) B . yes native no no . . . 19789 1 3 entity_CA 3 $entity_CA C . yes native no no . . . 19789 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cNTnC _Entity.Sf_category entity _Entity.Sf_framecode cNTnC _Entity.Entry_ID 19789 _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 C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDDIYKAAVEQLTEEQKNEF KAAFDIFVLGAEDGCISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRCMKDDS ; _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 . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10070.361 _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 97.75 97.75 5.79e-53 . . . . 19789 1 2 no BMRB 15388 . F153W . . . . . 100.00 161 97.75 97.75 5.79e-53 . . . . 19789 1 3 no BMRB 15400 . F153(FTR) . . . . . 100.00 161 97.75 97.75 4.97e-53 . . . . 19789 1 4 no BMRB 15427 . F104(FTR) . . . . . 100.00 161 97.75 97.75 5.79e-53 . . . . 19789 1 5 no BMRB 16190 . cNTnC . . . . . 100.00 89 97.75 97.75 7.20e-54 . . . . 19789 1 6 no BMRB 16752 . TnC . . . . . 100.00 161 100.00 100.00 5.72e-55 . . . . 19789 1 7 no BMRB 17103 . cNTnC . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 19789 1 8 no BMRB 25034 . cChimera . . . . . 100.00 141 98.88 98.88 3.46e-55 . . . . 19789 1 9 no BMRB 25035 . cChimeraX . . . . . 100.00 141 98.88 98.88 2.91e-55 . . . . 19789 1 10 no BMRB 25120 . cTnC . . . . . 100.00 161 97.75 97.75 5.92e-53 . . . . 19789 1 11 no BMRB 25495 . cNTnC . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 19789 1 12 no PDB 1AJ4 . "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 1 Structure" . . . . . 97.75 161 97.70 97.70 1.54e-51 . . . . 19789 1 13 no PDB 1AP4 . "Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Saturated State, Nmr, 40 Structures" . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 19789 1 14 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 97.75 97.75 5.98e-53 . . . . 19789 1 15 no PDB 1J1D . "Crystal Structure Of The 46kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" . . . . . 100.00 161 97.75 97.75 5.98e-53 . . . . 19789 1 16 no PDB 1J1E . "Crystal Structure Of The 52kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" . . . . . 100.00 161 97.75 97.75 5.98e-53 . . . . 19789 1 17 no PDB 1LA0 . "Solution Structure Of Calcium Saturated Cardiac Troponin C In The Troponin C-Troponin I Complex" . . . . . 100.00 161 100.00 100.00 5.72e-55 . . . . 19789 1 18 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 89 100.00 100.00 1.08e-55 . . . . 19789 1 19 no PDB 1MXL . "Structure Of Cardiac Troponin C-troponin I Complex" . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 19789 1 20 no PDB 1SPY . "Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Free State, Nmr, 40 Structures" . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 19789 1 21 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 97.73 97.73 4.70e-53 . . . . 19789 1 22 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 97.73 97.73 4.70e-53 . . . . 19789 1 23 no PDB 2CTN . "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 30 Structures" . . . . . 97.75 89 97.70 97.70 1.47e-52 . . . . 19789 1 24 no PDB 2JT0 . "Solution Structure Of F104w Cardiac Troponin C" . . . . . 100.00 161 97.75 97.75 5.79e-53 . . . . 19789 1 25 no PDB 2JT3 . "Solution Structure Of F153w Cardiac Troponin C" . . . . . 100.00 161 97.75 97.75 5.79e-53 . . . . 19789 1 26 no PDB 2JT8 . "Solution Structure Of The F153-To-5-Flurotryptophan Mutant Of Human Cardiac Troponin C" . . . . . 100.00 161 97.75 97.75 4.97e-53 . . . . 19789 1 27 no PDB 2JTZ . "Solution Structure And Chemical Shift Assignments Of The F104-To-5-Flurotryptophan Mutant Of Cardiac Troponin C" . . . . . 100.00 161 97.75 97.75 4.97e-53 . . . . 19789 1 28 no PDB 2JXL . "Solution Structure Of Cardiac N-Domain Troponin C Mutant F77w-V82a" . . . . . 100.00 89 97.75 98.88 1.22e-54 . . . . 19789 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 97.75 97.75 7.20e-54 . . . . 19789 1 30 no PDB 2KGB . "Nmr Solution Of The Regulatory Domain Cardiac F77w-Troponin C In Complex With The Cardiac Troponin I 144-163 Switch Peptide" . . . . . 100.00 89 98.88 100.00 3.05e-55 . . . . 19789 1 31 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 89 100.00 100.00 1.08e-55 . . . . 19789 1 32 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 89 100.00 100.00 1.08e-55 . . . . 19789 1 33 no PDB 2MKP . "N Domain Of Cardiac Troponin C Bound To The Switch Fragment Of Fast Skeletal Troponin I At Ph 6" . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 19789 1 34 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 89 100.00 100.00 1.08e-55 . . . . 19789 1 35 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 89 100.00 100.00 1.08e-55 . . . . 19789 1 36 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 89 100.00 100.00 1.08e-55 . . . . 19789 1 37 no PDB 4GJE . "Crystal Structure Of The Refolded Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium" . . . . . 100.00 89 100.00 100.00 1.08e-55 . . . . 19789 1 38 no PDB 4GJF . "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C Mutant L29q In Complex With Cadmium" . . . . . 100.00 89 98.88 98.88 9.48e-55 . . . . 19789 1 39 no DBJ BAA02369 . "cardiac troponin C [Gallus gallus]" . . . . . 100.00 161 100.00 100.00 5.72e-55 . . . . 19789 1 40 no DBJ BAG36483 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 161 100.00 100.00 5.25e-55 . . . . 19789 1 41 no EMBL CAA30736 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 161 100.00 100.00 5.25e-55 . . . . 19789 1 42 no EMBL CAG46663 . "TNNC1 [Homo sapiens]" . . . . . 100.00 161 100.00 100.00 5.25e-55 . . . . 19789 1 43 no EMBL CAG46683 . "TNNC1 [Homo sapiens]" . . . . . 100.00 161 100.00 100.00 5.25e-55 . . . . 19789 1 44 no GB AAA36772 . "slow twitch skeletal/cardiac muscle troponin C [Homo sapiens]" . . . . . 100.00 161 100.00 100.00 5.25e-55 . . . . 19789 1 45 no GB AAA37492 . "slow/cardiac troponin C, partial [Mus musculus]" . . . . . 100.00 161 100.00 100.00 5.19e-55 . . . . 19789 1 46 no GB AAA37493 . "slow/cardiac troponin C [Mus musculus]" . . . . . 100.00 161 100.00 100.00 5.19e-55 . . . . 19789 1 47 no GB AAA48654 . "slow muscle troponin C [Gallus gallus]" . . . . . 100.00 161 100.00 100.00 5.72e-55 . . . . 19789 1 48 no GB AAA49502 . "troponin C, partial [Coturnix coturnix]" . . . . . 100.00 160 97.75 98.88 2.87e-52 . . . . 19789 1 49 no PIR S07450 . "troponin C - quail [Phasianidae gen. sp.]" . . . . . 100.00 161 98.88 100.00 1.28e-54 . . . . 19789 1 50 no PIR TPHUCC . "troponin C, cardiac and slow skeletal muscle - human" . . . . . 100.00 161 100.00 100.00 5.25e-55 . . . . 19789 1 51 no PRF 1403394A . "slow/cardiac troponin C [Phasianidae gen. sp.]" . . . . . 100.00 161 98.88 100.00 1.28e-54 . . . . 19789 1 52 no PRF 1510257A . "troponin C" . . . . . 100.00 161 100.00 100.00 5.08e-55 . . . . 19789 1 53 no PRF 750650A . "troponin c,cardiac" . . . . . 100.00 161 100.00 100.00 5.08e-55 . . . . 19789 1 54 no REF NP_001029277 . "troponin C, slow skeletal and cardiac muscles [Rattus norvegicus]" . . . . . 100.00 161 100.00 100.00 5.19e-55 . . . . 19789 1 55 no REF NP_001029523 . "troponin C, slow skeletal and cardiac muscles [Bos taurus]" . . . . . 100.00 161 100.00 100.00 5.08e-55 . . . . 19789 1 56 no REF NP_001123715 . "troponin C, slow skeletal and cardiac muscles [Sus scrofa]" . . . . . 100.00 161 100.00 100.00 5.08e-55 . . . . 19789 1 57 no REF NP_001272501 . "troponin C, slow skeletal and cardiac muscles [Capra hircus]" . . . . . 100.00 161 100.00 100.00 5.08e-55 . . . . 19789 1 58 no REF NP_001291793 . "troponin C type 1 (slow) [Ailuropoda melanoleuca]" . . . . . 100.00 161 100.00 100.00 5.72e-55 . . . . 19789 1 59 no SP P02591 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 100.00 161 100.00 100.00 5.25e-55 . . . . 19789 1 60 no SP P05936 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 100.00 161 98.88 100.00 1.28e-54 . . . . 19789 1 61 no SP P09860 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 100.00 161 100.00 100.00 5.72e-55 . . . . 19789 1 62 no SP P19123 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 100.00 161 100.00 100.00 5.19e-55 . . . . 19789 1 63 no SP P63315 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 100.00 161 100.00 100.00 5.08e-55 . . . . 19789 1 64 no TPG DAA16908 . "TPA: troponin C, slow skeletal and cardiac muscles [Bos taurus]" . . . . . 100.00 161 100.00 100.00 5.08e-55 . . . . 19789 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 1 MET . 19789 1 2 2 ASP . 19789 1 3 3 ASP . 19789 1 4 4 ILE . 19789 1 5 5 TYR . 19789 1 6 6 LYS . 19789 1 7 7 ALA . 19789 1 8 8 ALA . 19789 1 9 9 VAL . 19789 1 10 10 GLU . 19789 1 11 11 GLN . 19789 1 12 12 LEU . 19789 1 13 13 THR . 19789 1 14 14 GLU . 19789 1 15 15 GLU . 19789 1 16 16 GLN . 19789 1 17 17 LYS . 19789 1 18 18 ASN . 19789 1 19 19 GLU . 19789 1 20 20 PHE . 19789 1 21 21 LYS . 19789 1 22 22 ALA . 19789 1 23 23 ALA . 19789 1 24 24 PHE . 19789 1 25 25 ASP . 19789 1 26 26 ILE . 19789 1 27 27 PHE . 19789 1 28 28 VAL . 19789 1 29 29 LEU . 19789 1 30 30 GLY . 19789 1 31 31 ALA . 19789 1 32 32 GLU . 19789 1 33 33 ASP . 19789 1 34 34 GLY . 19789 1 35 35 CYS . 19789 1 36 36 ILE . 19789 1 37 37 SER . 19789 1 38 38 THR . 19789 1 39 39 LYS . 19789 1 40 40 GLU . 19789 1 41 41 LEU . 19789 1 42 42 GLY . 19789 1 43 43 LYS . 19789 1 44 44 VAL . 19789 1 45 45 MET . 19789 1 46 46 ARG . 19789 1 47 47 MET . 19789 1 48 48 LEU . 19789 1 49 49 GLY . 19789 1 50 50 GLN . 19789 1 51 51 ASN . 19789 1 52 52 PRO . 19789 1 53 53 THR . 19789 1 54 54 PRO . 19789 1 55 55 GLU . 19789 1 56 56 GLU . 19789 1 57 57 LEU . 19789 1 58 58 GLN . 19789 1 59 59 GLU . 19789 1 60 60 MET . 19789 1 61 61 ILE . 19789 1 62 62 ASP . 19789 1 63 63 GLU . 19789 1 64 64 VAL . 19789 1 65 65 ASP . 19789 1 66 66 GLU . 19789 1 67 67 ASP . 19789 1 68 68 GLY . 19789 1 69 69 SER . 19789 1 70 70 GLY . 19789 1 71 71 THR . 19789 1 72 72 VAL . 19789 1 73 73 ASP . 19789 1 74 74 PHE . 19789 1 75 75 ASP . 19789 1 76 76 GLU . 19789 1 77 77 PHE . 19789 1 78 78 LEU . 19789 1 79 79 VAL . 19789 1 80 80 MET . 19789 1 81 81 MET . 19789 1 82 82 VAL . 19789 1 83 83 ARG . 19789 1 84 84 CYS . 19789 1 85 85 MET . 19789 1 86 86 LYS . 19789 1 87 87 ASP . 19789 1 88 88 ASP . 19789 1 89 89 SER . 19789 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 19789 1 . ASP 2 2 19789 1 . ASP 3 3 19789 1 . ILE 4 4 19789 1 . TYR 5 5 19789 1 . LYS 6 6 19789 1 . ALA 7 7 19789 1 . ALA 8 8 19789 1 . VAL 9 9 19789 1 . GLU 10 10 19789 1 . GLN 11 11 19789 1 . LEU 12 12 19789 1 . THR 13 13 19789 1 . GLU 14 14 19789 1 . GLU 15 15 19789 1 . GLN 16 16 19789 1 . LYS 17 17 19789 1 . ASN 18 18 19789 1 . GLU 19 19 19789 1 . PHE 20 20 19789 1 . LYS 21 21 19789 1 . ALA 22 22 19789 1 . ALA 23 23 19789 1 . PHE 24 24 19789 1 . ASP 25 25 19789 1 . ILE 26 26 19789 1 . PHE 27 27 19789 1 . VAL 28 28 19789 1 . LEU 29 29 19789 1 . GLY 30 30 19789 1 . ALA 31 31 19789 1 . GLU 32 32 19789 1 . ASP 33 33 19789 1 . GLY 34 34 19789 1 . CYS 35 35 19789 1 . ILE 36 36 19789 1 . SER 37 37 19789 1 . THR 38 38 19789 1 . LYS 39 39 19789 1 . GLU 40 40 19789 1 . LEU 41 41 19789 1 . GLY 42 42 19789 1 . LYS 43 43 19789 1 . VAL 44 44 19789 1 . MET 45 45 19789 1 . ARG 46 46 19789 1 . MET 47 47 19789 1 . LEU 48 48 19789 1 . GLY 49 49 19789 1 . GLN 50 50 19789 1 . ASN 51 51 19789 1 . PRO 52 52 19789 1 . THR 53 53 19789 1 . PRO 54 54 19789 1 . GLU 55 55 19789 1 . GLU 56 56 19789 1 . LEU 57 57 19789 1 . GLN 58 58 19789 1 . GLU 59 59 19789 1 . MET 60 60 19789 1 . ILE 61 61 19789 1 . ASP 62 62 19789 1 . GLU 63 63 19789 1 . VAL 64 64 19789 1 . ASP 65 65 19789 1 . GLU 66 66 19789 1 . ASP 67 67 19789 1 . GLY 68 68 19789 1 . SER 69 69 19789 1 . GLY 70 70 19789 1 . THR 71 71 19789 1 . VAL 72 72 19789 1 . ASP 73 73 19789 1 . PHE 74 74 19789 1 . ASP 75 75 19789 1 . GLU 76 76 19789 1 . PHE 77 77 19789 1 . LEU 78 78 19789 1 . VAL 79 79 19789 1 . MET 80 80 19789 1 . MET 81 81 19789 1 . VAL 82 82 19789 1 . ARG 83 83 19789 1 . CYS 84 84 19789 1 . MET 85 85 19789 1 . LYS 86 86 19789 1 . ASP 87 87 19789 1 . ASP 88 88 19789 1 . SER 89 89 19789 1 stop_ save_ save_sTnI(115-131) _Entity.Sf_category entity _Entity.Sf_framecode sTnI(115-131) _Entity.Entry_ID 19789 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name sTnI(115-131) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID I _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code RMSADAMLKALLGSKHK _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 17 _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 1862.297 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 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 4401 . TnI_peptide . . . . . 100.00 53 100.00 100.00 2.22e-01 . . . . 19789 2 2 no PDB 2MKP . "N Domain Of Cardiac Troponin C Bound To The Switch Fragment Of Fast Skeletal Troponin I At Ph 6" . . . . . 100.00 17 100.00 100.00 3.90e-01 . . . . 19789 2 3 no EMBL CAA32392 . "troponin I [Oryctolagus cuniculus]" . . . . . 100.00 182 100.00 100.00 5.24e-01 . . . . 19789 2 4 no EMBL CAB59981 . "fast skeletal muscle troponin I [Homo sapiens]" . . . . . 100.00 182 100.00 100.00 4.88e-01 . . . . 19789 2 5 no EMBL CAF89916 . "unnamed protein product [Tetraodon nigroviridis]" . . . . . 94.12 567 100.00 100.00 4.19e+00 . . . . 19789 2 6 no EMBL CAF89918 . "unnamed protein product [Tetraodon nigroviridis]" . . . . . 94.12 297 100.00 100.00 2.90e+00 . . . . 19789 2 7 no EMBL CAF89919 . "unnamed protein product, partial [Tetraodon nigroviridis]" . . . . . 94.12 172 100.00 100.00 1.60e+00 . . . . 19789 2 8 no GB AAA19813 . "troponin I [Homo sapiens]" . . . . . 100.00 182 100.00 100.00 4.88e-01 . . . . 19789 2 9 no GB AAA31490 . "troponin I [Oryctolagus cuniculus]" . . . . . 100.00 182 100.00 100.00 5.24e-01 . . . . 19789 2 10 no GB AAA40485 . "troponin I [Mus musculus]" . . . . . 100.00 182 100.00 100.00 4.93e-01 . . . . 19789 2 11 no GB AAA42149 . "troponin I [Rattus norvegicus]" . . . . . 100.00 182 100.00 100.00 5.08e-01 . . . . 19789 2 12 no GB AAB26824 . "troponin I [Oryctolagus cuniculus]" . . . . . 100.00 182 100.00 100.00 5.24e-01 . . . . 19789 2 13 no PRF 1914142A . "troponin I" . . . . . 100.00 182 100.00 100.00 5.24e-01 . . . . 19789 2 14 no REF NP_001027530 . "troponin I, fast skeletal muscle [Sus scrofa]" . . . . . 100.00 182 100.00 100.00 5.74e-01 . . . . 19789 2 15 no REF NP_001076252 . "troponin I, fast skeletal muscle [Oryctolagus cuniculus]" . . . . . 100.00 182 100.00 100.00 5.24e-01 . . . . 19789 2 16 no REF NP_001139301 . "troponin I, fast skeletal muscle isoform 1 [Homo sapiens]" . . . . . 100.00 182 100.00 100.00 4.88e-01 . . . . 19789 2 17 no REF NP_001139313 . "troponin I, fast skeletal muscle isoform 2 [Homo sapiens]" . . . . . 100.00 182 100.00 100.00 4.88e-01 . . . . 19789 2 18 no REF NP_001162377 . "troponin I, fast skeletal muscle [Papio anubis]" . . . . . 100.00 161 100.00 100.00 3.94e-01 . . . . 19789 2 19 no SP P02643 . "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Oryctolagus cuniculus]" . . . . . 100.00 182 100.00 100.00 5.24e-01 . . . . 19789 2 20 no SP P13412 . "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Mus musculus]" . . . . . 100.00 182 100.00 100.00 4.93e-01 . . . . 19789 2 21 no SP P27768 . "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Rattus norvegicus]" . . . . . 100.00 182 100.00 100.00 5.08e-01 . . . . 19789 2 22 no SP P48788 . "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Homo sapiens]" . . . . . 100.00 182 100.00 100.00 4.88e-01 . . . . 19789 2 23 no TPG DAA13498 . "TPA: troponin I type 2 (skeletal, fast) [Bos taurus]" . . . . . 100.00 182 100.00 100.00 5.29e-01 . . . . 19789 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 115 ARG . 19789 2 2 116 MET . 19789 2 3 117 SER . 19789 2 4 118 ALA . 19789 2 5 119 ASP . 19789 2 6 120 ALA . 19789 2 7 121 MET . 19789 2 8 122 LEU . 19789 2 9 123 LYS . 19789 2 10 124 ALA . 19789 2 11 125 LEU . 19789 2 12 126 LEU . 19789 2 13 127 GLY . 19789 2 14 128 SER . 19789 2 15 129 LYS . 19789 2 16 130 HIS . 19789 2 17 131 LYS . 19789 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ARG 1 1 19789 2 . MET 2 2 19789 2 . SER 3 3 19789 2 . ALA 4 4 19789 2 . ASP 5 5 19789 2 . ALA 6 6 19789 2 . MET 7 7 19789 2 . LEU 8 8 19789 2 . LYS 9 9 19789 2 . ALA 10 10 19789 2 . LEU 11 11 19789 2 . LEU 12 12 19789 2 . GLY 13 13 19789 2 . SER 14 14 19789 2 . LYS 15 15 19789 2 . HIS 16 16 19789 2 . LYS 17 17 19789 2 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 19789 _Entity.ID 3 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 19789 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 19789 3 CA 'Three letter code' 19789 3 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 1 CA $chem_comp_CA 19789 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 19789 _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 . . . . . . . . . . . . . . . . . . . . . 19789 1 2 2 $sTnI(115-131) . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19789 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 19789 _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-3a . . . . . . 19789 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 19789 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _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 . _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-UHFFFAOYSA-N InChIKey InChI 1.03 19789 CA [Ca++] SMILES CACTVS 3.341 19789 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 19789 CA [Ca+2] SMILES ACDLabs 10.04 19789 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 19789 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19789 CA InChI=1S/Ca/q+2 InChI InChI 1.03 19789 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 19789 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19789 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 CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19789 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19789 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cNTnC '[U-95% 13C; U-95% 15N]' . . 1 $cNTnC . . . 0.2 0.3 mM . . . . 19789 1 2 sTnI(115-131) 'natural abundance' . . 2 $sTnI(115-131) . . . 2 2.5 mM . . . . 19789 1 3 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 19789 1 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19789 1 5 imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 19789 1 6 Calcium 'natural abundance' . . 3 $entity_CA . . 10 . . mM . . . . 19789 1 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19789 1 8 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19789 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19789 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.12 . M 19789 1 pH 6.00 . pH 19789 1 pressure 1 . atm 19789 1 temperature 273 . K 19789 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19789 _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 . . 19789 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19789 1 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 19789 _Software.ID 2 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 19789 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19789 2 refinement 19789 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 19789 _Software.ID 3 _Software.Name NMRDraw _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' . . 19789 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19789 3 processing 19789 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19789 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19789 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19789 4 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 19789 _Software.ID 5 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 19789 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19789 5 'data analysis' 19789 5 'peak picking' 19789 5 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19789 _Software.ID 6 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19789 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19789 6 refinement 19789 6 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 19789 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _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 19789 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 19789 _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 Unity . 600 . . . 19789 1 2 spectrometer_2 Varian INOVA . 500 . . . 19789 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 19789 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19789 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19789 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19789 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19789 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19789 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19789 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19789 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19789 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19789 1 10 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19789 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 19789 _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 . . . . . . . . . 19789 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19789 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 19789 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 19789 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19789 1 2 '2D 1H-13C HSQC' . . . 19789 1 3 '3D CBCA(CO)NH' . . . 19789 1 4 '3D C(CO)NH' . . . 19789 1 5 '3D HNCACB' . . . 19789 1 6 '3D H(CCO)NH' . . . 19789 1 7 '3D 1H-15N NOESY' . . . 19789 1 8 '3D 1H-13C NOESY aliphatic' . . . 19789 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET CE C 13 16.826 0.30 . 1 . . . C 1 MET CE . 19789 1 2 . 1 1 1 1 MET HE1 H 1 2.072 0.05 . 1 . . . C 1 MET ME . 19789 1 3 . 1 1 1 1 MET HE2 H 1 2.072 0.05 . 1 . . . C 1 MET ME . 19789 1 4 . 1 1 1 1 MET HE3 H 1 2.072 0.05 . 1 . . . C 1 MET ME . 19789 1 5 . 1 1 3 3 ASP N N 15 122.928 0.50 . 1 . . . C 3 ASP N . 19789 1 6 . 1 1 3 3 ASP H H 1 8.538 0.05 . 1 . . . C 3 ASP HN . 19789 1 7 . 1 1 3 3 ASP HA H 1 4.466 0.05 . 1 . . . C 3 ASP HA . 19789 1 8 . 1 1 3 3 ASP HB2 H 1 2.689 0.05 . 1 . . . C 3 ASP HB1 . 19789 1 9 . 1 1 4 4 ILE N N 15 119.305 0.50 . 1 . . . C 4 ILE N . 19789 1 10 . 1 1 4 4 ILE H H 1 8.236 0.05 . 1 . . . C 4 ILE HN . 19789 1 11 . 1 1 4 4 ILE CA C 13 63.825 0.30 . 1 . . . C 4 ILE CA . 19789 1 12 . 1 1 4 4 ILE HA H 1 3.911 0.05 . 1 . . . C 4 ILE HA . 19789 1 13 . 1 1 4 4 ILE CB C 13 37.641 0.30 . 1 . . . C 4 ILE CB . 19789 1 14 . 1 1 4 4 ILE HB H 1 1.656 0.05 . 1 . . . C 4 ILE HB . 19789 1 15 . 1 1 4 4 ILE CG1 C 13 27.015 0.30 . 1 . . . C 4 ILE CG1 . 19789 1 16 . 1 1 4 4 ILE HG12 H 1 0.934 0.05 . 2 . . . C 4 ILE HG12 . 19789 1 17 . 1 1 4 4 ILE CD1 C 13 13.371 0.30 . 1 . . . C 4 ILE CD1 . 19789 1 18 . 1 1 4 4 ILE HD11 H 1 0.686 0.05 . 1 . . . C 4 ILE MD . 19789 1 19 . 1 1 4 4 ILE HD12 H 1 0.686 0.05 . 1 . . . C 4 ILE MD . 19789 1 20 . 1 1 4 4 ILE HD13 H 1 0.686 0.05 . 1 . . . C 4 ILE MD . 19789 1 21 . 1 1 4 4 ILE CG2 C 13 17.092 0.30 . 1 . . . C 4 ILE CG2 . 19789 1 22 . 1 1 4 4 ILE HG21 H 1 0.568 0.05 . 1 . . . C 4 ILE MG . 19789 1 23 . 1 1 4 4 ILE HG22 H 1 0.568 0.05 . 1 . . . C 4 ILE MG . 19789 1 24 . 1 1 4 4 ILE HG23 H 1 0.568 0.05 . 1 . . . C 4 ILE MG . 19789 1 25 . 1 1 5 5 TYR N N 15 120.903 0.50 . 1 . . . C 5 TYR N . 19789 1 26 . 1 1 5 5 TYR H H 1 7.618 0.05 . 1 . . . C 5 TYR HN . 19789 1 27 . 1 1 6 6 LYS N N 15 120.946 0.50 . 1 . . . C 6 LYS N . 19789 1 28 . 1 1 6 6 LYS H H 1 7.894 0.05 . 1 . . . C 6 LYS HN . 19789 1 29 . 1 1 7 7 ALA N N 15 120.284 0.50 . 1 . . . C 7 ALA N . 19789 1 30 . 1 1 7 7 ALA H H 1 7.934 0.05 . 1 . . . C 7 ALA HN . 19789 1 31 . 1 1 7 7 ALA CB C 13 18.003 0.30 . 1 . . . C 7 ALA CB . 19789 1 32 . 1 1 7 7 ALA HB1 H 1 1.401 0.05 . 1 . . . C 7 ALA MB . 19789 1 33 . 1 1 7 7 ALA HB2 H 1 1.401 0.05 . 1 . . . C 7 ALA MB . 19789 1 34 . 1 1 7 7 ALA HB3 H 1 1.401 0.05 . 1 . . . C 7 ALA MB . 19789 1 35 . 1 1 8 8 ALA N N 15 119.988 0.50 . 1 . . . C 8 ALA N . 19789 1 36 . 1 1 8 8 ALA H H 1 7.501 0.05 . 1 . . . C 8 ALA HN . 19789 1 37 . 1 1 8 8 ALA CB C 13 18.400 0.30 . 1 . . . C 8 ALA CB . 19789 1 38 . 1 1 8 8 ALA HB1 H 1 1.551 0.05 . 1 . . . C 8 ALA MB . 19789 1 39 . 1 1 8 8 ALA HB2 H 1 1.551 0.05 . 1 . . . C 8 ALA MB . 19789 1 40 . 1 1 8 8 ALA HB3 H 1 1.551 0.05 . 1 . . . C 8 ALA MB . 19789 1 41 . 1 1 9 9 VAL N N 15 119.175 0.50 . 1 . . . C 9 VAL N . 19789 1 42 . 1 1 9 9 VAL H H 1 8.077 0.05 . 1 . . . C 9 VAL HN . 19789 1 43 . 1 1 9 9 VAL CA C 13 66.376 0.30 . 1 . . . C 9 VAL CA . 19789 1 44 . 1 1 9 9 VAL HA H 1 3.560 0.05 . 1 . . . C 9 VAL HA . 19789 1 45 . 1 1 9 9 VAL CB C 13 31.756 0.30 . 1 . . . C 9 VAL CB . 19789 1 46 . 1 1 9 9 VAL HB H 1 2.207 0.05 . 1 . . . C 9 VAL HB . 19789 1 47 . 1 1 9 9 VAL CG2 C 13 23.388 0.30 . 2 . . . C 9 VAL CG2 . 19789 1 48 . 1 1 9 9 VAL HG21 H 1 0.977 0.05 . 2 . . . C 9 VAL MG2 . 19789 1 49 . 1 1 9 9 VAL HG22 H 1 0.977 0.05 . 2 . . . C 9 VAL MG2 . 19789 1 50 . 1 1 9 9 VAL HG23 H 1 0.977 0.05 . 2 . . . C 9 VAL MG2 . 19789 1 51 . 1 1 9 9 VAL CG1 C 13 22.002 0.30 . 2 . . . C 9 VAL CG1 . 19789 1 52 . 1 1 9 9 VAL HG11 H 1 0.919 0.05 . 2 . . . C 9 VAL MG1 . 19789 1 53 . 1 1 9 9 VAL HG12 H 1 0.919 0.05 . 2 . . . C 9 VAL MG1 . 19789 1 54 . 1 1 9 9 VAL HG13 H 1 0.919 0.05 . 2 . . . C 9 VAL MG1 . 19789 1 55 . 1 1 10 10 GLU N N 15 118.387 0.50 . 1 . . . C 10 GLU N . 19789 1 56 . 1 1 10 10 GLU H H 1 7.802 0.05 . 1 . . . C 10 GLU HN . 19789 1 57 . 1 1 10 10 GLU HA H 1 4.117 0.05 . 1 . . . C 10 GLU HA . 19789 1 58 . 1 1 10 10 GLU HG2 H 1 2.477 0.05 . 2 . . . C 10 GLU HG2 . 19789 1 59 . 1 1 10 10 GLU HG3 H 1 2.326 0.05 . 2 . . . C 10 GLU HG3 . 19789 1 60 . 1 1 11 11 GLN N N 15 114.922 0.50 . 1 . . . C 11 GLN N . 19789 1 61 . 1 1 11 11 GLN H H 1 7.377 0.05 . 1 . . . C 11 GLN HN . 19789 1 62 . 1 1 12 12 LEU N N 15 120.676 0.50 . 1 . . . C 12 LEU N . 19789 1 63 . 1 1 12 12 LEU H H 1 7.388 0.05 . 1 . . . C 12 LEU HN . 19789 1 64 . 1 1 12 12 LEU CA C 13 55.203 0.30 . 1 . . . C 12 LEU CA . 19789 1 65 . 1 1 12 12 LEU HA H 1 4.519 0.05 . 1 . . . C 12 LEU HA . 19789 1 66 . 1 1 12 12 LEU CB C 13 43.094 0.30 . 1 . . . C 12 LEU CB . 19789 1 67 . 1 1 12 12 LEU HB2 H 1 1.966 0.05 . 2 . . . C 12 LEU HB2 . 19789 1 68 . 1 1 12 12 LEU HB3 H 1 1.445 0.05 . 2 . . . C 12 LEU HB3 . 19789 1 69 . 1 1 12 12 LEU CD1 C 13 23.093 0.30 . 2 . . . C 12 LEU CD1 . 19789 1 70 . 1 1 12 12 LEU HD11 H 1 0.897 0.05 . 2 . . . C 12 LEU MD1 . 19789 1 71 . 1 1 12 12 LEU HD12 H 1 0.897 0.05 . 2 . . . C 12 LEU MD1 . 19789 1 72 . 1 1 12 12 LEU HD13 H 1 0.897 0.05 . 2 . . . C 12 LEU MD1 . 19789 1 73 . 1 1 12 12 LEU CD2 C 13 27.342 0.30 . 2 . . . C 12 LEU CD2 . 19789 1 74 . 1 1 12 12 LEU HD21 H 1 0.927 0.05 . 2 . . . C 12 LEU MD2 . 19789 1 75 . 1 1 12 12 LEU HD22 H 1 0.927 0.05 . 2 . . . C 12 LEU MD2 . 19789 1 76 . 1 1 12 12 LEU HD23 H 1 0.927 0.05 . 2 . . . C 12 LEU MD2 . 19789 1 77 . 1 1 13 13 THR N N 15 113.723 0.50 . 1 . . . C 13 THR N . 19789 1 78 . 1 1 13 13 THR H H 1 8.875 0.05 . 1 . . . C 13 THR HN . 19789 1 79 . 1 1 13 13 THR CA C 13 60.944 0.30 . 1 . . . C 13 THR CA . 19789 1 80 . 1 1 13 13 THR HA H 1 4.438 0.05 . 1 . . . C 13 THR HA . 19789 1 81 . 1 1 13 13 THR HB H 1 4.831 0.05 . 1 . . . C 13 THR HB . 19789 1 82 . 1 1 13 13 THR CG2 C 13 22.070 0.30 . 1 . . . C 13 THR CG2 . 19789 1 83 . 1 1 13 13 THR HG21 H 1 1.393 0.05 . 1 . . . C 13 THR MG . 19789 1 84 . 1 1 13 13 THR HG22 H 1 1.393 0.05 . 1 . . . C 13 THR MG . 19789 1 85 . 1 1 13 13 THR HG23 H 1 1.393 0.05 . 1 . . . C 13 THR MG . 19789 1 86 . 1 1 14 14 GLU N N 15 121.739 0.50 . 1 . . . C 14 GLU N . 19789 1 87 . 1 1 14 14 GLU H H 1 9.003 0.05 . 1 . . . C 14 GLU HN . 19789 1 88 . 1 1 14 14 GLU HG2 H 1 2.372 0.05 . 2 . . . C 14 GLU HG2 . 19789 1 89 . 1 1 15 15 GLU N N 15 117.808 0.50 . 1 . . . C 15 GLU N . 19789 1 90 . 1 1 15 15 GLU H H 1 8.538 0.05 . 1 . . . C 15 GLU HN . 19789 1 91 . 1 1 15 15 GLU HA H 1 4.078 0.05 . 1 . . . C 15 GLU HA . 19789 1 92 . 1 1 15 15 GLU HG2 H 1 2.330 0.05 . 2 . . . C 15 GLU HG2 . 19789 1 93 . 1 1 16 16 GLN N N 15 119.080 0.50 . 1 . . . C 16 GLN N . 19789 1 94 . 1 1 16 16 GLN H H 1 7.875 0.05 . 1 . . . C 16 GLN HN . 19789 1 95 . 1 1 16 16 GLN CA C 13 59.022 0.30 . 1 . . . C 16 GLN CA . 19789 1 96 . 1 1 16 16 GLN HA H 1 3.907 0.05 . 1 . . . C 16 GLN HA . 19789 1 97 . 1 1 16 16 GLN CG C 13 34.915 0.30 . 1 . . . C 16 GLN CG . 19789 1 98 . 1 1 17 17 LYS N N 15 118.934 0.50 . 1 . . . C 17 LYS N . 19789 1 99 . 1 1 17 17 LYS H H 1 8.650 0.05 . 1 . . . C 17 LYS HN . 19789 1 100 . 1 1 18 18 ASN CA C 13 56.041 0.30 . 1 . . . C 18 ASN CA . 19789 1 101 . 1 1 18 18 ASN HA H 1 4.557 0.05 . 1 . . . C 18 ASN HA . 19789 1 102 . 1 1 18 18 ASN CB C 13 37.848 0.30 . 1 . . . C 18 ASN CB . 19789 1 103 . 1 1 18 18 ASN HB2 H 1 3.021 0.05 . 2 . . . C 18 ASN HB2 . 19789 1 104 . 1 1 18 18 ASN HB3 H 1 2.823 0.05 . 2 . . . C 18 ASN HB3 . 19789 1 105 . 1 1 19 19 GLU N N 15 123.449 0.50 . 1 . . . C 19 GLU N . 19789 1 106 . 1 1 19 19 GLU H H 1 8.131 0.05 . 1 . . . C 19 GLU HN . 19789 1 107 . 1 1 19 19 GLU CA C 13 60.157 0.30 . 1 . . . C 19 GLU CA . 19789 1 108 . 1 1 19 19 GLU HA H 1 4.182 0.05 . 1 . . . C 19 GLU HA . 19789 1 109 . 1 1 19 19 GLU CB C 13 29.385 0.30 . 1 . . . C 19 GLU CB . 19789 1 110 . 1 1 19 19 GLU HB2 H 1 2.061 0.05 . 2 . . . C 19 GLU HB2 . 19789 1 111 . 1 1 19 19 GLU CG C 13 36.692 0.30 . 1 . . . C 19 GLU CG . 19789 1 112 . 1 1 19 19 GLU HG2 H 1 2.542 0.05 . 2 . . . C 19 GLU HG2 . 19789 1 113 . 1 1 19 19 GLU HG3 H 1 2.186 0.05 . 2 . . . C 19 GLU HG3 . 19789 1 114 . 1 1 20 20 PHE N N 15 117.873 0.50 . 1 . . . C 20 PHE N . 19789 1 115 . 1 1 20 20 PHE H H 1 8.645 0.05 . 1 . . . C 20 PHE HN . 19789 1 116 . 1 1 21 21 LYS N N 15 122.555 0.50 . 1 . . . C 21 LYS N . 19789 1 117 . 1 1 21 21 LYS H H 1 8.781 0.05 . 1 . . . C 21 LYS HN . 19789 1 118 . 1 1 22 22 ALA N N 15 121.657 0.50 . 1 . . . C 22 ALA N . 19789 1 119 . 1 1 22 22 ALA H H 1 7.844 0.05 . 1 . . . C 22 ALA HN . 19789 1 120 . 1 1 22 22 ALA CB C 13 17.683 0.30 . 1 . . . C 22 ALA CB . 19789 1 121 . 1 1 22 22 ALA HB1 H 1 1.581 0.05 . 1 . . . C 22 ALA MB . 19789 1 122 . 1 1 22 22 ALA HB2 H 1 1.581 0.05 . 1 . . . C 22 ALA MB . 19789 1 123 . 1 1 22 22 ALA HB3 H 1 1.581 0.05 . 1 . . . C 22 ALA MB . 19789 1 124 . 1 1 23 23 ALA N N 15 119.044 0.50 . 1 . . . C 23 ALA N . 19789 1 125 . 1 1 23 23 ALA H H 1 8.141 0.05 . 1 . . . C 23 ALA HN . 19789 1 126 . 1 1 23 23 ALA CB C 13 18.439 0.30 . 1 . . . C 23 ALA CB . 19789 1 127 . 1 1 23 23 ALA HB1 H 1 1.781 0.05 . 1 . . . C 23 ALA MB . 19789 1 128 . 1 1 23 23 ALA HB2 H 1 1.781 0.05 . 1 . . . C 23 ALA MB . 19789 1 129 . 1 1 23 23 ALA HB3 H 1 1.781 0.05 . 1 . . . C 23 ALA MB . 19789 1 130 . 1 1 24 24 PHE N N 15 121.051 0.50 . 1 . . . C 24 PHE N . 19789 1 131 . 1 1 24 24 PHE H H 1 8.942 0.05 . 1 . . . C 24 PHE HN . 19789 1 132 . 1 1 25 25 ASP N N 15 116.425 0.50 . 1 . . . C 25 ASP N . 19789 1 133 . 1 1 25 25 ASP H H 1 8.546 0.05 . 1 . . . C 25 ASP HN . 19789 1 134 . 1 1 26 26 ILE N N 15 119.584 0.50 . 1 . . . C 26 ILE N . 19789 1 135 . 1 1 26 26 ILE H H 1 7.314 0.05 . 1 . . . C 26 ILE HN . 19789 1 136 . 1 1 26 26 ILE HA H 1 3.733 0.05 . 1 . . . C 26 ILE HA . 19789 1 137 . 1 1 26 26 ILE CB C 13 37.861 0.30 . 1 . . . C 26 ILE CB . 19789 1 138 . 1 1 26 26 ILE HB H 1 1.937 0.05 . 1 . . . C 26 ILE HB . 19789 1 139 . 1 1 26 26 ILE CG1 C 13 28.780 0.30 . 1 . . . C 26 ILE CG1 . 19789 1 140 . 1 1 26 26 ILE HG12 H 1 1.111 0.05 . 2 . . . C 26 ILE HG12 . 19789 1 141 . 1 1 26 26 ILE CD1 C 13 13.543 0.30 . 1 . . . C 26 ILE CD1 . 19789 1 142 . 1 1 26 26 ILE HD11 H 1 0.816 0.05 . 1 . . . C 26 ILE MD . 19789 1 143 . 1 1 26 26 ILE HD12 H 1 0.816 0.05 . 1 . . . C 26 ILE MD . 19789 1 144 . 1 1 26 26 ILE HD13 H 1 0.816 0.05 . 1 . . . C 26 ILE MD . 19789 1 145 . 1 1 26 26 ILE CG2 C 13 17.368 0.30 . 1 . . . C 26 ILE CG2 . 19789 1 146 . 1 1 26 26 ILE HG21 H 1 0.717 0.05 . 1 . . . C 26 ILE MG . 19789 1 147 . 1 1 26 26 ILE HG22 H 1 0.717 0.05 . 1 . . . C 26 ILE MG . 19789 1 148 . 1 1 26 26 ILE HG23 H 1 0.717 0.05 . 1 . . . C 26 ILE MG . 19789 1 149 . 1 1 27 27 PHE N N 15 120.837 0.50 . 1 . . . C 27 PHE N . 19789 1 150 . 1 1 27 27 PHE H H 1 8.103 0.05 . 1 . . . C 27 PHE HN . 19789 1 151 . 1 1 28 28 VAL N N 15 107.855 0.50 . 1 . . . C 28 VAL N . 19789 1 152 . 1 1 28 28 VAL H H 1 7.555 0.05 . 1 . . . C 28 VAL HN . 19789 1 153 . 1 1 28 28 VAL CA C 13 61.754 0.30 . 1 . . . C 28 VAL CA . 19789 1 154 . 1 1 28 28 VAL HA H 1 3.999 0.05 . 1 . . . C 28 VAL HA . 19789 1 155 . 1 1 28 28 VAL CB C 13 31.509 0.30 . 1 . . . C 28 VAL CB . 19789 1 156 . 1 1 28 28 VAL HB H 1 1.885 0.05 . 1 . . . C 28 VAL HB . 19789 1 157 . 1 1 28 28 VAL CG2 C 13 19.195 0.30 . 2 . . . C 28 VAL CG2 . 19789 1 158 . 1 1 28 28 VAL HG21 H 1 0.601 0.05 . 2 . . . C 28 VAL MG2 . 19789 1 159 . 1 1 28 28 VAL HG22 H 1 0.601 0.05 . 2 . . . C 28 VAL MG2 . 19789 1 160 . 1 1 28 28 VAL HG23 H 1 0.601 0.05 . 2 . . . C 28 VAL MG2 . 19789 1 161 . 1 1 28 28 VAL CG1 C 13 21.369 0.30 . 2 . . . C 28 VAL CG1 . 19789 1 162 . 1 1 28 28 VAL HG11 H 1 0.107 0.05 . 2 . . . C 28 VAL MG1 . 19789 1 163 . 1 1 28 28 VAL HG12 H 1 0.107 0.05 . 2 . . . C 28 VAL MG1 . 19789 1 164 . 1 1 28 28 VAL HG13 H 1 0.107 0.05 . 2 . . . C 28 VAL MG1 . 19789 1 165 . 1 1 29 29 LEU N N 15 125.187 0.50 . 1 . . . C 29 LEU N . 19789 1 166 . 1 1 29 29 LEU H H 1 7.229 0.05 . 1 . . . C 29 LEU HN . 19789 1 167 . 1 1 29 29 LEU CB C 13 41.403 0.30 . 1 . . . C 29 LEU CB . 19789 1 168 . 1 1 29 29 LEU HB2 H 1 1.775 0.05 . 2 . . . C 29 LEU HB2 . 19789 1 169 . 1 1 29 29 LEU HB3 H 1 1.592 0.05 . 2 . . . C 29 LEU HB3 . 19789 1 170 . 1 1 29 29 LEU CG C 13 26.644 0.30 . 1 . . . C 29 LEU CG . 19789 1 171 . 1 1 29 29 LEU CD1 C 13 24.213 0.30 . 2 . . . C 29 LEU CD1 . 19789 1 172 . 1 1 29 29 LEU HD11 H 1 0.883 0.05 . 2 . . . C 29 LEU MD1 . 19789 1 173 . 1 1 29 29 LEU HD12 H 1 0.883 0.05 . 2 . . . C 29 LEU MD1 . 19789 1 174 . 1 1 29 29 LEU HD13 H 1 0.883 0.05 . 2 . . . C 29 LEU MD1 . 19789 1 175 . 1 1 29 29 LEU CD2 C 13 24.849 0.30 . 2 . . . C 29 LEU CD2 . 19789 1 176 . 1 1 29 29 LEU HD21 H 1 0.941 0.05 . 2 . . . C 29 LEU MD2 . 19789 1 177 . 1 1 29 29 LEU HD22 H 1 0.941 0.05 . 2 . . . C 29 LEU MD2 . 19789 1 178 . 1 1 29 29 LEU HD23 H 1 0.941 0.05 . 2 . . . C 29 LEU MD2 . 19789 1 179 . 1 1 30 30 GLY N N 15 111.816 0.50 . 1 . . . C 30 GLY N . 19789 1 180 . 1 1 30 30 GLY H H 1 8.799 0.05 . 1 . . . C 30 GLY HN . 19789 1 181 . 1 1 31 31 ALA N N 15 124.151 0.50 . 1 . . . C 31 ALA N . 19789 1 182 . 1 1 31 31 ALA H H 1 7.946 0.05 . 1 . . . C 31 ALA HN . 19789 1 183 . 1 1 31 31 ALA CB C 13 19.773 0.30 . 1 . . . C 31 ALA CB . 19789 1 184 . 1 1 31 31 ALA HB1 H 1 1.496 0.05 . 1 . . . C 31 ALA MB . 19789 1 185 . 1 1 31 31 ALA HB2 H 1 1.496 0.05 . 1 . . . C 31 ALA MB . 19789 1 186 . 1 1 31 31 ALA HB3 H 1 1.496 0.05 . 1 . . . C 31 ALA MB . 19789 1 187 . 1 1 32 32 GLU N N 15 124.621 0.50 . 1 . . . C 32 GLU N . 19789 1 188 . 1 1 32 32 GLU H H 1 9.102 0.05 . 1 . . . C 32 GLU HN . 19789 1 189 . 1 1 32 32 GLU HA H 1 4.085 0.05 . 1 . . . C 32 GLU HA . 19789 1 190 . 1 1 32 32 GLU HB2 H 1 2.051 0.05 . 1 . . . C 32 GLU HB1 . 19789 1 191 . 1 1 32 32 GLU HG2 H 1 2.342 0.05 . 2 . . . C 32 GLU HG2 . 19789 1 192 . 1 1 33 33 ASP N N 15 115.935 0.50 . 1 . . . C 33 ASP N . 19789 1 193 . 1 1 33 33 ASP H H 1 8.199 0.05 . 1 . . . C 33 ASP HN . 19789 1 194 . 1 1 33 33 ASP HA H 1 4.734 0.05 . 1 . . . C 33 ASP HA . 19789 1 195 . 1 1 33 33 ASP HB2 H 1 2.638 0.05 . 1 . . . C 33 ASP HB1 . 19789 1 196 . 1 1 34 34 GLY N N 15 105.713 0.50 . 1 . . . C 34 GLY N . 19789 1 197 . 1 1 34 34 GLY H H 1 7.653 0.05 . 1 . . . C 34 GLY HN . 19789 1 198 . 1 1 35 35 CYS N N 15 113.447 0.50 . 1 . . . C 35 CYS N . 19789 1 199 . 1 1 35 35 CYS H H 1 7.621 0.05 . 1 . . . C 35 CYS HN . 19789 1 200 . 1 1 36 36 ILE N N 15 119.384 0.50 . 1 . . . C 36 ILE N . 19789 1 201 . 1 1 36 36 ILE H H 1 8.793 0.05 . 1 . . . C 36 ILE HN . 19789 1 202 . 1 1 36 36 ILE HA H 1 3.866 0.05 . 1 . . . C 36 ILE HA . 19789 1 203 . 1 1 36 36 ILE CB C 13 39.464 0.30 . 1 . . . C 36 ILE CB . 19789 1 204 . 1 1 36 36 ILE CD1 C 13 14.833 0.30 . 1 . . . C 36 ILE CD1 . 19789 1 205 . 1 1 36 36 ILE HD11 H 1 0.329 0.05 . 1 . . . C 36 ILE MD . 19789 1 206 . 1 1 36 36 ILE HD12 H 1 0.329 0.05 . 1 . . . C 36 ILE MD . 19789 1 207 . 1 1 36 36 ILE HD13 H 1 0.329 0.05 . 1 . . . C 36 ILE MD . 19789 1 208 . 1 1 36 36 ILE CG2 C 13 17.886 0.30 . 1 . . . C 36 ILE CG2 . 19789 1 209 . 1 1 36 36 ILE HG21 H 1 0.832 0.05 . 1 . . . C 36 ILE MG . 19789 1 210 . 1 1 36 36 ILE HG22 H 1 0.832 0.05 . 1 . . . C 36 ILE MG . 19789 1 211 . 1 1 36 36 ILE HG23 H 1 0.832 0.05 . 1 . . . C 36 ILE MG . 19789 1 212 . 1 1 37 37 SER N N 15 125.951 0.50 . 1 . . . C 37 SER N . 19789 1 213 . 1 1 37 37 SER H H 1 9.421 0.05 . 1 . . . C 37 SER HN . 19789 1 214 . 1 1 38 38 THR N N 15 112.286 0.50 . 1 . . . C 38 THR N . 19789 1 215 . 1 1 38 38 THR H H 1 8.816 0.05 . 1 . . . C 38 THR HN . 19789 1 216 . 1 1 38 38 THR CA C 13 66.708 0.30 . 1 . . . C 38 THR CA . 19789 1 217 . 1 1 38 38 THR HA H 1 3.726 0.05 . 1 . . . C 38 THR HA . 19789 1 218 . 1 1 38 38 THR HB H 1 4.236 0.05 . 1 . . . C 38 THR HB . 19789 1 219 . 1 1 38 38 THR CG2 C 13 22.870 0.30 . 1 . . . C 38 THR CG2 . 19789 1 220 . 1 1 38 38 THR HG21 H 1 1.276 0.05 . 1 . . . C 38 THR MG . 19789 1 221 . 1 1 38 38 THR HG22 H 1 1.276 0.05 . 1 . . . C 38 THR MG . 19789 1 222 . 1 1 38 38 THR HG23 H 1 1.276 0.05 . 1 . . . C 38 THR MG . 19789 1 223 . 1 1 39 39 LYS N N 15 122.672 0.50 . 1 . . . C 39 LYS N . 19789 1 224 . 1 1 39 39 LYS H H 1 8.016 0.05 . 1 . . . C 39 LYS HN . 19789 1 225 . 1 1 40 40 GLU N N 15 119.098 0.50 . 1 . . . C 40 GLU N . 19789 1 226 . 1 1 40 40 GLU H H 1 7.705 0.05 . 1 . . . C 40 GLU HN . 19789 1 227 . 1 1 40 40 GLU HA H 1 4.184 0.05 . 1 . . . C 40 GLU HA . 19789 1 228 . 1 1 40 40 GLU HG2 H 1 2.584 0.05 . 2 . . . C 40 GLU HG2 . 19789 1 229 . 1 1 40 40 GLU HG3 H 1 2.306 0.05 . 2 . . . C 40 GLU HG3 . 19789 1 230 . 1 1 41 41 LEU N N 15 119.205 0.50 . 1 . . . C 41 LEU N . 19789 1 231 . 1 1 41 41 LEU H H 1 8.356 0.05 . 1 . . . C 41 LEU HN . 19789 1 232 . 1 1 41 41 LEU CA C 13 57.688 0.30 . 1 . . . C 41 LEU CA . 19789 1 233 . 1 1 41 41 LEU HA H 1 4.110 0.05 . 1 . . . C 41 LEU HA . 19789 1 234 . 1 1 41 41 LEU CB C 13 42.510 0.30 . 1 . . . C 41 LEU CB . 19789 1 235 . 1 1 41 41 LEU HB2 H 1 1.686 0.05 . 2 . . . C 41 LEU HB2 . 19789 1 236 . 1 1 41 41 LEU HB3 H 1 1.402 0.05 . 2 . . . C 41 LEU HB3 . 19789 1 237 . 1 1 41 41 LEU CD1 C 13 26.581 0.30 . 2 . . . C 41 LEU CD1 . 19789 1 238 . 1 1 41 41 LEU HD11 H 1 0.907 0.05 . 2 . . . C 41 LEU MD1 . 19789 1 239 . 1 1 41 41 LEU HD12 H 1 0.907 0.05 . 2 . . . C 41 LEU MD1 . 19789 1 240 . 1 1 41 41 LEU HD13 H 1 0.907 0.05 . 2 . . . C 41 LEU MD1 . 19789 1 241 . 1 1 41 41 LEU CD2 C 13 23.611 0.30 . 2 . . . C 41 LEU CD2 . 19789 1 242 . 1 1 41 41 LEU HD21 H 1 0.939 0.05 . 2 . . . C 41 LEU MD2 . 19789 1 243 . 1 1 41 41 LEU HD22 H 1 0.939 0.05 . 2 . . . C 41 LEU MD2 . 19789 1 244 . 1 1 41 41 LEU HD23 H 1 0.939 0.05 . 2 . . . C 41 LEU MD2 . 19789 1 245 . 1 1 42 42 GLY N N 15 105.741 0.50 . 1 . . . C 42 GLY N . 19789 1 246 . 1 1 42 42 GLY H H 1 8.422 0.05 . 1 . . . C 42 GLY HN . 19789 1 247 . 1 1 43 43 LYS N N 15 120.666 0.50 . 1 . . . C 43 LYS N . 19789 1 248 . 1 1 43 43 LYS H H 1 7.265 0.05 . 1 . . . C 43 LYS HN . 19789 1 249 . 1 1 44 44 VAL N N 15 119.328 0.50 . 1 . . . C 44 VAL N . 19789 1 250 . 1 1 44 44 VAL H H 1 7.488 0.05 . 1 . . . C 44 VAL HN . 19789 1 251 . 1 1 44 44 VAL CA C 13 66.387 0.30 . 1 . . . C 44 VAL CA . 19789 1 252 . 1 1 44 44 VAL HA H 1 3.456 0.05 . 1 . . . C 44 VAL HA . 19789 1 253 . 1 1 44 44 VAL CB C 13 31.636 0.30 . 1 . . . C 44 VAL CB . 19789 1 254 . 1 1 44 44 VAL CG2 C 13 20.906 0.30 . 2 . . . C 44 VAL CG2 . 19789 1 255 . 1 1 44 44 VAL HG21 H 1 0.606 0.05 . 2 . . . C 44 VAL MG2 . 19789 1 256 . 1 1 44 44 VAL HG22 H 1 0.606 0.05 . 2 . . . C 44 VAL MG2 . 19789 1 257 . 1 1 44 44 VAL HG23 H 1 0.606 0.05 . 2 . . . C 44 VAL MG2 . 19789 1 258 . 1 1 44 44 VAL CG1 C 13 22.081 0.30 . 2 . . . C 44 VAL CG1 . 19789 1 259 . 1 1 44 44 VAL HG11 H 1 0.332 0.05 . 2 . . . C 44 VAL MG1 . 19789 1 260 . 1 1 44 44 VAL HG12 H 1 0.332 0.05 . 2 . . . C 44 VAL MG1 . 19789 1 261 . 1 1 44 44 VAL HG13 H 1 0.332 0.05 . 2 . . . C 44 VAL MG1 . 19789 1 262 . 1 1 45 45 MET N N 15 116.122 0.50 . 1 . . . C 45 MET N . 19789 1 263 . 1 1 45 45 MET H H 1 8.357 0.05 . 1 . . . C 45 MET HN . 19789 1 264 . 1 1 45 45 MET HA H 1 4.171 0.05 . 1 . . . C 45 MET HA . 19789 1 265 . 1 1 45 45 MET HG2 H 1 2.531 0.05 . 1 . . . C 45 MET HG1 . 19789 1 266 . 1 1 45 45 MET CE C 13 17.450 0.30 . 1 . . . C 45 MET CE . 19789 1 267 . 1 1 45 45 MET HE1 H 1 1.884 0.05 . 1 . . . C 45 MET ME . 19789 1 268 . 1 1 45 45 MET HE2 H 1 1.884 0.05 . 1 . . . C 45 MET ME . 19789 1 269 . 1 1 45 45 MET HE3 H 1 1.884 0.05 . 1 . . . C 45 MET ME . 19789 1 270 . 1 1 46 46 ARG N N 15 118.799 0.50 . 1 . . . C 46 ARG N . 19789 1 271 . 1 1 46 46 ARG H H 1 8.115 0.05 . 1 . . . C 46 ARG HN . 19789 1 272 . 1 1 47 47 MET N N 15 122.183 0.50 . 1 . . . C 47 MET N . 19789 1 273 . 1 1 47 47 MET H H 1 7.866 0.05 . 1 . . . C 47 MET HN . 19789 1 274 . 1 1 47 47 MET HA H 1 4.233 0.05 . 1 . . . C 47 MET HA . 19789 1 275 . 1 1 47 47 MET HG2 H 1 2.680 0.05 . 2 . . . C 47 MET HG2 . 19789 1 276 . 1 1 47 47 MET HG3 H 1 2.842 0.05 . 2 . . . C 47 MET HG3 . 19789 1 277 . 1 1 47 47 MET CE C 13 17.023 0.30 . 1 . . . C 47 MET CE . 19789 1 278 . 1 1 47 47 MET HE1 H 1 2.123 0.05 . 1 . . . C 47 MET ME . 19789 1 279 . 1 1 47 47 MET HE2 H 1 2.123 0.05 . 1 . . . C 47 MET ME . 19789 1 280 . 1 1 47 47 MET HE3 H 1 2.123 0.05 . 1 . . . C 47 MET ME . 19789 1 281 . 1 1 48 48 LEU N N 15 117.213 0.50 . 1 . . . C 48 LEU N . 19789 1 282 . 1 1 48 48 LEU H H 1 7.499 0.05 . 1 . . . C 48 LEU HN . 19789 1 283 . 1 1 48 48 LEU CA C 13 54.678 0.30 . 1 . . . C 48 LEU CA . 19789 1 284 . 1 1 48 48 LEU HA H 1 4.357 0.05 . 1 . . . C 48 LEU HA . 19789 1 285 . 1 1 48 48 LEU CB C 13 41.627 0.30 . 1 . . . C 48 LEU CB . 19789 1 286 . 1 1 48 48 LEU HB2 H 1 1.836 0.05 . 2 . . . C 48 LEU HB2 . 19789 1 287 . 1 1 48 48 LEU HB3 H 1 1.942 0.05 . 2 . . . C 48 LEU HB3 . 19789 1 288 . 1 1 48 48 LEU CD1 C 13 25.841 0.30 . 2 . . . C 48 LEU CD1 . 19789 1 289 . 1 1 48 48 LEU HD11 H 1 0.859 0.05 . 2 . . . C 48 LEU MD1 . 19789 1 290 . 1 1 48 48 LEU HD12 H 1 0.859 0.05 . 2 . . . C 48 LEU MD1 . 19789 1 291 . 1 1 48 48 LEU HD13 H 1 0.859 0.05 . 2 . . . C 48 LEU MD1 . 19789 1 292 . 1 1 48 48 LEU CD2 C 13 23.208 0.30 . 2 . . . C 48 LEU CD2 . 19789 1 293 . 1 1 48 48 LEU HD21 H 1 0.840 0.05 . 2 . . . C 48 LEU MD2 . 19789 1 294 . 1 1 48 48 LEU HD22 H 1 0.840 0.05 . 2 . . . C 48 LEU MD2 . 19789 1 295 . 1 1 48 48 LEU HD23 H 1 0.840 0.05 . 2 . . . C 48 LEU MD2 . 19789 1 296 . 1 1 49 49 GLY N N 15 107.154 0.50 . 1 . . . C 49 GLY N . 19789 1 297 . 1 1 49 49 GLY H H 1 7.841 0.05 . 1 . . . C 49 GLY HN . 19789 1 298 . 1 1 50 50 GLN N N 15 118.411 0.50 . 1 . . . C 50 GLN N . 19789 1 299 . 1 1 50 50 GLN H H 1 8.014 0.05 . 1 . . . C 50 GLN HN . 19789 1 300 . 1 1 51 51 ASN N N 15 116.615 0.50 . 1 . . . C 51 ASN N . 19789 1 301 . 1 1 51 51 ASN H H 1 8.716 0.05 . 1 . . . C 51 ASN HN . 19789 1 302 . 1 1 53 53 THR N N 15 113.821 0.50 . 1 . . . C 53 THR N . 19789 1 303 . 1 1 53 53 THR H H 1 8.801 0.05 . 1 . . . C 53 THR HN . 19789 1 304 . 1 1 55 55 GLU N N 15 117.313 0.50 . 1 . . . C 55 GLU N . 19789 1 305 . 1 1 55 55 GLU H H 1 8.751 0.05 . 1 . . . C 55 GLU HN . 19789 1 306 . 1 1 55 55 GLU HA H 1 4.022 0.05 . 1 . . . C 55 GLU HA . 19789 1 307 . 1 1 55 55 GLU HG2 H 1 2.480 0.05 . 2 . . . C 55 GLU HG2 . 19789 1 308 . 1 1 55 55 GLU HG3 H 1 2.263 0.05 . 2 . . . C 55 GLU HG3 . 19789 1 309 . 1 1 56 56 GLU N N 15 121.618 0.50 . 1 . . . C 56 GLU N . 19789 1 310 . 1 1 56 56 GLU H H 1 7.803 0.05 . 1 . . . C 56 GLU HN . 19789 1 311 . 1 1 56 56 GLU HA H 1 3.998 0.05 . 1 . . . C 56 GLU HA . 19789 1 312 . 1 1 56 56 GLU HB2 H 1 1.896 0.05 . 1 . . . C 56 GLU HB1 . 19789 1 313 . 1 1 56 56 GLU HG2 H 1 2.338 0.05 . 2 . . . C 56 GLU HG2 . 19789 1 314 . 1 1 57 57 LEU N N 15 119.131 0.50 . 1 . . . C 57 LEU N . 19789 1 315 . 1 1 57 57 LEU H H 1 8.179 0.05 . 1 . . . C 57 LEU HN . 19789 1 316 . 1 1 57 57 LEU CA C 13 57.847 0.30 . 1 . . . C 57 LEU CA . 19789 1 317 . 1 1 57 57 LEU HA H 1 4.048 0.05 . 1 . . . C 57 LEU HA . 19789 1 318 . 1 1 57 57 LEU CB C 13 42.643 0.30 . 1 . . . C 57 LEU CB . 19789 1 319 . 1 1 57 57 LEU HB2 H 1 2.042 0.05 . 2 . . . C 57 LEU HB2 . 19789 1 320 . 1 1 57 57 LEU HB3 H 1 1.225 0.05 . 2 . . . C 57 LEU HB3 . 19789 1 321 . 1 1 57 57 LEU CD1 C 13 23.840 0.30 . 2 . . . C 57 LEU CD1 . 19789 1 322 . 1 1 57 57 LEU HD11 H 1 0.752 0.05 . 2 . . . C 57 LEU MD1 . 19789 1 323 . 1 1 57 57 LEU HD12 H 1 0.752 0.05 . 2 . . . C 57 LEU MD1 . 19789 1 324 . 1 1 57 57 LEU HD13 H 1 0.752 0.05 . 2 . . . C 57 LEU MD1 . 19789 1 325 . 1 1 57 57 LEU CD2 C 13 25.756 0.30 . 2 . . . C 57 LEU CD2 . 19789 1 326 . 1 1 57 57 LEU HD21 H 1 0.869 0.05 . 2 . . . C 57 LEU MD2 . 19789 1 327 . 1 1 57 57 LEU HD22 H 1 0.869 0.05 . 2 . . . C 57 LEU MD2 . 19789 1 328 . 1 1 57 57 LEU HD23 H 1 0.869 0.05 . 2 . . . C 57 LEU MD2 . 19789 1 329 . 1 1 58 58 GLN N N 15 117.777 0.50 . 1 . . . C 58 GLN N . 19789 1 330 . 1 1 58 58 GLN H H 1 7.945 0.05 . 1 . . . C 58 GLN HN . 19789 1 331 . 1 1 59 59 GLU N N 15 119.087 0.50 . 1 . . . C 59 GLU N . 19789 1 332 . 1 1 59 59 GLU H H 1 7.887 0.05 . 1 . . . C 59 GLU HN . 19789 1 333 . 1 1 59 59 GLU HA H 1 4.047 0.05 . 1 . . . C 59 GLU HA . 19789 1 334 . 1 1 59 59 GLU HG2 H 1 2.461 0.05 . 2 . . . C 59 GLU HG2 . 19789 1 335 . 1 1 59 59 GLU HG3 H 1 2.295 0.05 . 2 . . . C 59 GLU HG3 . 19789 1 336 . 1 1 60 60 MET N N 15 117.618 0.50 . 1 . . . C 60 MET N . 19789 1 337 . 1 1 60 60 MET H H 1 7.702 0.05 . 1 . . . C 60 MET HN . 19789 1 338 . 1 1 60 60 MET HA H 1 3.921 0.05 . 1 . . . C 60 MET HA . 19789 1 339 . 1 1 60 60 MET HG2 H 1 2.802 0.05 . 2 . . . C 60 MET HG2 . 19789 1 340 . 1 1 60 60 MET HG3 H 1 2.485 0.05 . 2 . . . C 60 MET HG3 . 19789 1 341 . 1 1 60 60 MET CE C 13 17.335 0.30 . 1 . . . C 60 MET CE . 19789 1 342 . 1 1 60 60 MET HE1 H 1 2.032 0.05 . 1 . . . C 60 MET ME . 19789 1 343 . 1 1 60 60 MET HE2 H 1 2.032 0.05 . 1 . . . C 60 MET ME . 19789 1 344 . 1 1 60 60 MET HE3 H 1 2.032 0.05 . 1 . . . C 60 MET ME . 19789 1 345 . 1 1 61 61 ILE N N 15 118.070 0.50 . 1 . . . C 61 ILE N . 19789 1 346 . 1 1 61 61 ILE H H 1 7.358 0.05 . 1 . . . C 61 ILE HN . 19789 1 347 . 1 1 61 61 ILE CA C 13 64.857 0.30 . 1 . . . C 61 ILE CA . 19789 1 348 . 1 1 61 61 ILE HA H 1 3.347 0.05 . 1 . . . C 61 ILE HA . 19789 1 349 . 1 1 61 61 ILE CB C 13 37.414 0.30 . 1 . . . C 61 ILE CB . 19789 1 350 . 1 1 61 61 ILE HB H 1 1.935 0.05 . 1 . . . C 61 ILE HB . 19789 1 351 . 1 1 61 61 ILE CG1 C 13 29.060 0.30 . 1 . . . C 61 ILE CG1 . 19789 1 352 . 1 1 61 61 ILE HG12 H 1 1.664 0.05 . 2 . . . C 61 ILE HG12 . 19789 1 353 . 1 1 61 61 ILE HG13 H 1 0.895 0.05 . 2 . . . C 61 ILE HG13 . 19789 1 354 . 1 1 61 61 ILE CD1 C 13 13.017 0.30 . 1 . . . C 61 ILE CD1 . 19789 1 355 . 1 1 61 61 ILE HD11 H 1 0.682 0.05 . 1 . . . C 61 ILE MD . 19789 1 356 . 1 1 61 61 ILE HD12 H 1 0.682 0.05 . 1 . . . C 61 ILE MD . 19789 1 357 . 1 1 61 61 ILE HD13 H 1 0.682 0.05 . 1 . . . C 61 ILE MD . 19789 1 358 . 1 1 61 61 ILE CG2 C 13 15.566 0.30 . 1 . . . C 61 ILE CG2 . 19789 1 359 . 1 1 61 61 ILE HG21 H 1 0.659 0.05 . 1 . . . C 61 ILE MG . 19789 1 360 . 1 1 61 61 ILE HG22 H 1 0.659 0.05 . 1 . . . C 61 ILE MG . 19789 1 361 . 1 1 61 61 ILE HG23 H 1 0.659 0.05 . 1 . . . C 61 ILE MG . 19789 1 362 . 1 1 62 62 ASP N N 15 119.384 0.50 . 1 . . . C 62 ASP N . 19789 1 363 . 1 1 62 62 ASP H H 1 8.683 0.05 . 1 . . . C 62 ASP HN . 19789 1 364 . 1 1 63 63 GLU N N 15 115.866 0.50 . 1 . . . C 63 GLU N . 19789 1 365 . 1 1 63 63 GLU H H 1 7.612 0.05 . 1 . . . C 63 GLU HN . 19789 1 366 . 1 1 63 63 GLU HA H 1 4.030 0.05 . 1 . . . C 63 GLU HA . 19789 1 367 . 1 1 63 63 GLU HB2 H 1 1.946 0.05 . 1 . . . C 63 GLU HB1 . 19789 1 368 . 1 1 63 63 GLU HG2 H 1 2.493 0.05 . 2 . . . C 63 GLU HG2 . 19789 1 369 . 1 1 63 63 GLU HG3 H 1 2.303 0.05 . 2 . . . C 63 GLU HG3 . 19789 1 370 . 1 1 64 64 VAL N N 15 107.501 0.50 . 1 . . . C 64 VAL N . 19789 1 371 . 1 1 64 64 VAL H H 1 7.239 0.05 . 1 . . . C 64 VAL HN . 19789 1 372 . 1 1 64 64 VAL CA C 13 61.051 0.30 . 1 . . . C 64 VAL CA . 19789 1 373 . 1 1 64 64 VAL HA H 1 4.545 0.05 . 1 . . . C 64 VAL HA . 19789 1 374 . 1 1 64 64 VAL CB C 13 32.382 0.30 . 1 . . . C 64 VAL CB . 19789 1 375 . 1 1 64 64 VAL HB H 1 2.483 0.05 . 1 . . . C 64 VAL HB . 19789 1 376 . 1 1 64 64 VAL CG2 C 13 19.735 0.30 . 2 . . . C 64 VAL CG2 . 19789 1 377 . 1 1 64 64 VAL HG21 H 1 0.885 0.05 . 2 . . . C 64 VAL MG2 . 19789 1 378 . 1 1 64 64 VAL HG22 H 1 0.885 0.05 . 2 . . . C 64 VAL MG2 . 19789 1 379 . 1 1 64 64 VAL HG23 H 1 0.885 0.05 . 2 . . . C 64 VAL MG2 . 19789 1 380 . 1 1 64 64 VAL CG1 C 13 21.552 0.30 . 2 . . . C 64 VAL CG1 . 19789 1 381 . 1 1 64 64 VAL HG11 H 1 0.747 0.05 . 2 . . . C 64 VAL MG1 . 19789 1 382 . 1 1 64 64 VAL HG12 H 1 0.747 0.05 . 2 . . . C 64 VAL MG1 . 19789 1 383 . 1 1 64 64 VAL HG13 H 1 0.747 0.05 . 2 . . . C 64 VAL MG1 . 19789 1 384 . 1 1 65 65 ASP N N 15 121.745 0.50 . 1 . . . C 65 ASP N . 19789 1 385 . 1 1 65 65 ASP H H 1 7.584 0.05 . 1 . . . C 65 ASP HN . 19789 1 386 . 1 1 66 66 GLU N N 15 128.227 0.50 . 1 . . . C 66 GLU N . 19789 1 387 . 1 1 66 66 GLU H H 1 8.633 0.05 . 1 . . . C 66 GLU HN . 19789 1 388 . 1 1 66 66 GLU HA H 1 4.186 0.05 . 1 . . . C 66 GLU HA . 19789 1 389 . 1 1 66 66 GLU HG2 H 1 2.400 0.05 . 2 . . . C 66 GLU HG2 . 19789 1 390 . 1 1 67 67 ASP N N 15 114.509 0.50 . 1 . . . C 67 ASP N . 19789 1 391 . 1 1 67 67 ASP H H 1 7.967 0.05 . 1 . . . C 67 ASP HN . 19789 1 392 . 1 1 68 68 GLY N N 15 108.897 0.50 . 1 . . . C 68 GLY N . 19789 1 393 . 1 1 68 68 GLY H H 1 7.765 0.05 . 1 . . . C 68 GLY HN . 19789 1 394 . 1 1 69 69 SER N N 15 116.480 0.50 . 1 . . . C 69 SER N . 19789 1 395 . 1 1 69 69 SER H H 1 8.452 0.05 . 1 . . . C 69 SER HN . 19789 1 396 . 1 1 70 70 GLY N N 15 116.525 0.50 . 1 . . . C 70 GLY N . 19789 1 397 . 1 1 70 70 GLY H H 1 10.847 0.05 . 1 . . . C 70 GLY HN . 19789 1 398 . 1 1 71 71 THR N N 15 107.688 0.50 . 1 . . . C 71 THR N . 19789 1 399 . 1 1 71 71 THR H H 1 7.664 0.05 . 1 . . . C 71 THR HN . 19789 1 400 . 1 1 71 71 THR CA C 13 58.346 0.30 . 1 . . . C 71 THR CA . 19789 1 401 . 1 1 71 71 THR HA H 1 4.914 0.05 . 1 . . . C 71 THR HA . 19789 1 402 . 1 1 71 71 THR CB C 13 73.760 0.30 . 1 . . . C 71 THR CB . 19789 1 403 . 1 1 71 71 THR HB H 1 3.911 0.05 . 1 . . . C 71 THR HB . 19789 1 404 . 1 1 71 71 THR CG2 C 13 22.403 0.30 . 1 . . . C 71 THR CG2 . 19789 1 405 . 1 1 71 71 THR HG21 H 1 1.059 0.05 . 1 . . . C 71 THR MG . 19789 1 406 . 1 1 71 71 THR HG22 H 1 1.059 0.05 . 1 . . . C 71 THR MG . 19789 1 407 . 1 1 71 71 THR HG23 H 1 1.059 0.05 . 1 . . . C 71 THR MG . 19789 1 408 . 1 1 72 72 VAL N N 15 126.813 0.50 . 1 . . . C 72 VAL N . 19789 1 409 . 1 1 72 72 VAL H H 1 9.792 0.05 . 1 . . . C 72 VAL HN . 19789 1 410 . 1 1 72 72 VAL HA H 1 5.085 0.05 . 1 . . . C 72 VAL HA . 19789 1 411 . 1 1 72 72 VAL CB C 13 33.580 0.30 . 1 . . . C 72 VAL CB . 19789 1 412 . 1 1 72 72 VAL HB H 1 2.195 0.05 . 1 . . . C 72 VAL HB . 19789 1 413 . 1 1 72 72 VAL CG2 C 13 21.773 0.30 . 2 . . . C 72 VAL CG2 . 19789 1 414 . 1 1 72 72 VAL HG21 H 1 1.213 0.05 . 2 . . . C 72 VAL MG2 . 19789 1 415 . 1 1 72 72 VAL HG22 H 1 1.213 0.05 . 2 . . . C 72 VAL MG2 . 19789 1 416 . 1 1 72 72 VAL HG23 H 1 1.213 0.05 . 2 . . . C 72 VAL MG2 . 19789 1 417 . 1 1 72 72 VAL CG1 C 13 23.203 0.30 . 2 . . . C 72 VAL CG1 . 19789 1 418 . 1 1 72 72 VAL HG11 H 1 0.885 0.05 . 2 . . . C 72 VAL MG1 . 19789 1 419 . 1 1 72 72 VAL HG12 H 1 0.885 0.05 . 2 . . . C 72 VAL MG1 . 19789 1 420 . 1 1 72 72 VAL HG13 H 1 0.885 0.05 . 2 . . . C 72 VAL MG1 . 19789 1 421 . 1 1 73 73 ASP N N 15 128.665 0.50 . 1 . . . C 73 ASP N . 19789 1 422 . 1 1 73 73 ASP H H 1 8.746 0.05 . 1 . . . C 73 ASP HN . 19789 1 423 . 1 1 74 74 PHE N N 15 118.267 0.50 . 1 . . . C 74 PHE N . 19789 1 424 . 1 1 74 74 PHE H H 1 8.577 0.05 . 1 . . . C 74 PHE HN . 19789 1 425 . 1 1 75 75 ASP N N 15 117.261 0.50 . 1 . . . C 75 ASP N . 19789 1 426 . 1 1 75 75 ASP H H 1 7.654 0.05 . 1 . . . C 75 ASP HN . 19789 1 427 . 1 1 76 76 GLU N N 15 120.396 0.50 . 1 . . . C 76 GLU N . 19789 1 428 . 1 1 76 76 GLU H H 1 8.169 0.05 . 1 . . . C 76 GLU HN . 19789 1 429 . 1 1 76 76 GLU HA H 1 4.027 0.05 . 1 . . . C 76 GLU HA . 19789 1 430 . 1 1 76 76 GLU HG2 H 1 2.852 0.05 . 2 . . . C 76 GLU HG2 . 19789 1 431 . 1 1 76 76 GLU HG3 H 1 2.548 0.05 . 2 . . . C 76 GLU HG3 . 19789 1 432 . 1 1 77 77 PHE N N 15 122.823 0.50 . 1 . . . C 77 PHE N . 19789 1 433 . 1 1 77 77 PHE H H 1 8.984 0.05 . 1 . . . C 77 PHE HN . 19789 1 434 . 1 1 78 78 LEU N N 15 118.595 0.50 . 1 . . . C 78 LEU N . 19789 1 435 . 1 1 78 78 LEU H H 1 7.950 0.05 . 1 . . . C 78 LEU HN . 19789 1 436 . 1 1 78 78 LEU CA C 13 58.115 0.30 . 1 . . . C 78 LEU CA . 19789 1 437 . 1 1 78 78 LEU HA H 1 3.287 0.05 . 1 . . . C 78 LEU HA . 19789 1 438 . 1 1 78 78 LEU CB C 13 41.353 0.30 . 1 . . . C 78 LEU CB . 19789 1 439 . 1 1 78 78 LEU HB2 H 1 1.731 0.05 . 2 . . . C 78 LEU HB2 . 19789 1 440 . 1 1 78 78 LEU HB3 H 1 1.048 0.05 . 2 . . . C 78 LEU HB3 . 19789 1 441 . 1 1 78 78 LEU CD1 C 13 25.801 0.30 . 2 . . . C 78 LEU CD1 . 19789 1 442 . 1 1 78 78 LEU HD11 H 1 0.579 0.05 . 2 . . . C 78 LEU MD1 . 19789 1 443 . 1 1 78 78 LEU HD12 H 1 0.579 0.05 . 2 . . . C 78 LEU MD1 . 19789 1 444 . 1 1 78 78 LEU HD13 H 1 0.579 0.05 . 2 . . . C 78 LEU MD1 . 19789 1 445 . 1 1 78 78 LEU CD2 C 13 23.766 0.30 . 2 . . . C 78 LEU CD2 . 19789 1 446 . 1 1 78 78 LEU HD21 H 1 0.591 0.05 . 2 . . . C 78 LEU MD2 . 19789 1 447 . 1 1 78 78 LEU HD22 H 1 0.591 0.05 . 2 . . . C 78 LEU MD2 . 19789 1 448 . 1 1 78 78 LEU HD23 H 1 0.591 0.05 . 2 . . . C 78 LEU MD2 . 19789 1 449 . 1 1 79 79 VAL N N 15 118.101 0.50 . 1 . . . C 79 VAL N . 19789 1 450 . 1 1 79 79 VAL H H 1 6.947 0.05 . 1 . . . C 79 VAL HN . 19789 1 451 . 1 1 79 79 VAL CA C 13 66.900 0.30 . 1 . . . C 79 VAL CA . 19789 1 452 . 1 1 79 79 VAL HA H 1 3.248 0.05 . 1 . . . C 79 VAL HA . 19789 1 453 . 1 1 79 79 VAL CB C 13 30.899 0.30 . 1 . . . C 79 VAL CB . 19789 1 454 . 1 1 79 79 VAL CG2 C 13 23.334 0.30 . 2 . . . C 79 VAL CG2 . 19789 1 455 . 1 1 79 79 VAL HG21 H 1 0.993 0.05 . 2 . . . C 79 VAL MG2 . 19789 1 456 . 1 1 79 79 VAL HG22 H 1 0.993 0.05 . 2 . . . C 79 VAL MG2 . 19789 1 457 . 1 1 79 79 VAL HG23 H 1 0.993 0.05 . 2 . . . C 79 VAL MG2 . 19789 1 458 . 1 1 79 79 VAL CG1 C 13 21.818 0.30 . 2 . . . C 79 VAL CG1 . 19789 1 459 . 1 1 79 79 VAL HG11 H 1 0.667 0.05 . 2 . . . C 79 VAL MG1 . 19789 1 460 . 1 1 79 79 VAL HG12 H 1 0.667 0.05 . 2 . . . C 79 VAL MG1 . 19789 1 461 . 1 1 79 79 VAL HG13 H 1 0.667 0.05 . 2 . . . C 79 VAL MG1 . 19789 1 462 . 1 1 80 80 MET N N 15 119.853 0.50 . 1 . . . C 80 MET N . 19789 1 463 . 1 1 80 80 MET H H 1 7.952 0.05 . 1 . . . C 80 MET HN . 19789 1 464 . 1 1 80 80 MET CE C 13 17.502 0.30 . 1 . . . C 80 MET CE . 19789 1 465 . 1 1 80 80 MET HE1 H 1 1.864 0.05 . 1 . . . C 80 MET ME . 19789 1 466 . 1 1 80 80 MET HE2 H 1 1.864 0.05 . 1 . . . C 80 MET ME . 19789 1 467 . 1 1 80 80 MET HE3 H 1 1.864 0.05 . 1 . . . C 80 MET ME . 19789 1 468 . 1 1 81 81 MET N N 15 117.448 0.50 . 1 . . . C 81 MET N . 19789 1 469 . 1 1 81 81 MET H H 1 8.110 0.05 . 1 . . . C 81 MET HN . 19789 1 470 . 1 1 81 81 MET CE C 13 19.068 0.30 . 1 . . . C 81 MET CE . 19789 1 471 . 1 1 81 81 MET HE1 H 1 1.459 0.05 . 1 . . . C 81 MET ME . 19789 1 472 . 1 1 81 81 MET HE2 H 1 1.459 0.05 . 1 . . . C 81 MET ME . 19789 1 473 . 1 1 81 81 MET HE3 H 1 1.459 0.05 . 1 . . . C 81 MET ME . 19789 1 474 . 1 1 82 82 VAL N N 15 117.627 0.50 . 1 . . . C 82 VAL N . 19789 1 475 . 1 1 82 82 VAL H H 1 8.183 0.05 . 1 . . . C 82 VAL HN . 19789 1 476 . 1 1 82 82 VAL CA C 13 66.067 0.30 . 1 . . . C 82 VAL CA . 19789 1 477 . 1 1 82 82 VAL HA H 1 3.962 0.05 . 1 . . . C 82 VAL HA . 19789 1 478 . 1 1 82 82 VAL CB C 13 31.142 0.30 . 1 . . . C 82 VAL CB . 19789 1 479 . 1 1 82 82 VAL HB H 1 2.210 0.05 . 1 . . . C 82 VAL HB . 19789 1 480 . 1 1 82 82 VAL CG2 C 13 21.821 0.30 . 2 . . . C 82 VAL CG2 . 19789 1 481 . 1 1 82 82 VAL HG21 H 1 1.097 0.05 . 2 . . . C 82 VAL MG2 . 19789 1 482 . 1 1 82 82 VAL HG22 H 1 1.097 0.05 . 2 . . . C 82 VAL MG2 . 19789 1 483 . 1 1 82 82 VAL HG23 H 1 1.097 0.05 . 2 . . . C 82 VAL MG2 . 19789 1 484 . 1 1 82 82 VAL CG1 C 13 21.731 0.30 . 2 . . . C 82 VAL CG1 . 19789 1 485 . 1 1 82 82 VAL HG11 H 1 0.966 0.05 . 2 . . . C 82 VAL MG1 . 19789 1 486 . 1 1 82 82 VAL HG12 H 1 0.966 0.05 . 2 . . . C 82 VAL MG1 . 19789 1 487 . 1 1 82 82 VAL HG13 H 1 0.966 0.05 . 2 . . . C 82 VAL MG1 . 19789 1 488 . 1 1 83 83 ARG N N 15 120.495 0.50 . 1 . . . C 83 ARG N . 19789 1 489 . 1 1 83 83 ARG H H 1 8.169 0.05 . 1 . . . C 83 ARG HN . 19789 1 490 . 1 1 84 84 CYS N N 15 113.519 0.50 . 1 . . . C 84 CYS N . 19789 1 491 . 1 1 84 84 CYS H H 1 7.507 0.05 . 1 . . . C 84 CYS HN . 19789 1 492 . 1 1 85 85 MET N N 15 120.618 0.50 . 1 . . . C 85 MET N . 19789 1 493 . 1 1 85 85 MET H H 1 7.661 0.05 . 1 . . . C 85 MET HN . 19789 1 494 . 1 1 85 85 MET CE C 13 17.025 0.30 . 1 . . . C 85 MET CE . 19789 1 495 . 1 1 85 85 MET HE1 H 1 2.089 0.05 . 1 . . . C 85 MET ME . 19789 1 496 . 1 1 85 85 MET HE2 H 1 2.089 0.05 . 1 . . . C 85 MET ME . 19789 1 497 . 1 1 85 85 MET HE3 H 1 2.089 0.05 . 1 . . . C 85 MET ME . 19789 1 498 . 1 1 86 86 LYS N N 15 120.147 0.50 . 1 . . . C 86 LYS N . 19789 1 499 . 1 1 86 86 LYS H H 1 7.779 0.05 . 1 . . . C 86 LYS HN . 19789 1 500 . 1 1 89 89 SER N N 15 121.243 0.50 . 1 . . . C 89 SER N . 19789 1 501 . 1 1 89 89 SER H H 1 7.913 0.05 . 1 . . . C 89 SER HN . 19789 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 19789 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 8 '3D 1H-13C NOESY aliphatic' . . . 19789 2 9 '2D 1H-1H NOESY' . . . 19789 2 10 '2D 1H-1H TOCSY' . . . 19789 2 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 . 2 2 1 1 ARG H H 1 8.260 0.05 . 1 . . . I 115 ARG HN . 19789 2 2 . 2 2 1 1 ARG HA H 1 4.283 0.05 . 1 . . . I 115 ARG HA . 19789 2 3 . 2 2 1 1 ARG HB2 H 1 1.812 0.05 . 1 . . . I 115 ARG HB1 . 19789 2 4 . 2 2 1 1 ARG HG2 H 1 1.634 0.05 . 2 . . . I 115 ARG HG2 . 19789 2 5 . 2 2 1 1 ARG HG3 H 1 1.740 0.05 . 2 . . . I 115 ARG HG3 . 19789 2 6 . 2 2 1 1 ARG HD2 H 1 3.197 0.05 . 1 . . . I 115 ARG HD1 . 19789 2 7 . 2 2 2 2 MET H H 1 8.461 0.05 . 1 . . . I 116 MET HN . 19789 2 8 . 2 2 2 2 MET HA H 1 4.512 0.05 . 1 . . . I 116 MET HA . 19789 2 9 . 2 2 2 2 MET HB2 H 1 2.001 0.05 . 2 . . . I 116 MET HB2 . 19789 2 10 . 2 2 2 2 MET HB3 H 1 2.082 0.05 . 2 . . . I 116 MET HB3 . 19789 2 11 . 2 2 2 2 MET HG2 H 1 2.579 0.05 . 2 . . . I 116 MET HG2 . 19789 2 12 . 2 2 2 2 MET HG3 H 1 2.520 0.05 . 2 . . . I 116 MET HG3 . 19789 2 13 . 2 2 2 2 MET HE1 H 1 2.068 0.05 . 1 . . . I 116 MET ME . 19789 2 14 . 2 2 2 2 MET HE2 H 1 2.068 0.05 . 1 . . . I 116 MET ME . 19789 2 15 . 2 2 2 2 MET HE3 H 1 2.068 0.05 . 1 . . . I 116 MET ME . 19789 2 16 . 2 2 3 3 SER H H 1 8.314 0.05 . 1 . . . I 117 SER HN . 19789 2 17 . 2 2 3 3 SER HA H 1 4.498 0.05 . 1 . . . I 117 SER HA . 19789 2 18 . 2 2 3 3 SER HB2 H 1 4.104 0.05 . 2 . . . I 117 SER HB2 . 19789 2 19 . 2 2 3 3 SER HB3 H 1 3.938 0.05 . 2 . . . I 117 SER HB3 . 19789 2 20 . 2 2 4 4 ALA H H 1 8.613 0.05 . 1 . . . I 118 ALA HN . 19789 2 21 . 2 2 4 4 ALA HA H 1 4.192 0.05 . 1 . . . I 118 ALA HA . 19789 2 22 . 2 2 4 4 ALA HB1 H 1 1.466 0.05 . 1 . . . I 118 ALA MB . 19789 2 23 . 2 2 4 4 ALA HB2 H 1 1.466 0.05 . 1 . . . I 118 ALA MB . 19789 2 24 . 2 2 4 4 ALA HB3 H 1 1.466 0.05 . 1 . . . I 118 ALA MB . 19789 2 25 . 2 2 5 5 ASP H H 1 8.341 0.05 . 1 . . . I 119 ASP HN . 19789 2 26 . 2 2 5 5 ASP HA H 1 4.399 0.05 . 1 . . . I 119 ASP HA . 19789 2 27 . 2 2 5 5 ASP HB2 H 1 2.650 0.05 . 1 . . . I 119 ASP HB1 . 19789 2 28 . 2 2 6 6 ALA H H 1 7.914 0.05 . 1 . . . I 120 ALA HN . 19789 2 29 . 2 2 6 6 ALA HA H 1 4.114 0.05 . 1 . . . I 120 ALA HA . 19789 2 30 . 2 2 6 6 ALA HB1 H 1 1.494 0.05 . 1 . . . I 120 ALA MB . 19789 2 31 . 2 2 6 6 ALA HB2 H 1 1.494 0.05 . 1 . . . I 120 ALA MB . 19789 2 32 . 2 2 6 6 ALA HB3 H 1 1.494 0.05 . 1 . . . I 120 ALA MB . 19789 2 33 . 2 2 7 7 MET H H 1 8.230 0.05 . 1 . . . I 121 MET HN . 19789 2 34 . 2 2 7 7 MET HA H 1 4.201 0.05 . 1 . . . I 121 MET HA . 19789 2 35 . 2 2 7 7 MET HB2 H 1 2.167 0.05 . 1 . . . I 121 MET HB1 . 19789 2 36 . 2 2 7 7 MET HG2 H 1 2.517 0.05 . 2 . . . I 121 MET HG2 . 19789 2 37 . 2 2 7 7 MET HG3 H 1 2.695 0.05 . 2 . . . I 121 MET HG3 . 19789 2 38 . 2 2 7 7 MET HE1 H 1 2.129 0.05 . 1 . . . I 121 MET ME . 19789 2 39 . 2 2 7 7 MET HE2 H 1 2.129 0.05 . 1 . . . I 121 MET ME . 19789 2 40 . 2 2 7 7 MET HE3 H 1 2.129 0.05 . 1 . . . I 121 MET ME . 19789 2 41 . 2 2 8 8 LEU H H 1 8.123 0.05 . 1 . . . I 122 LEU HN . 19789 2 42 . 2 2 8 8 LEU HA H 1 4.266 0.05 . 1 . . . I 122 LEU HA . 19789 2 43 . 2 2 8 8 LEU HB2 H 1 1.694 0.05 . 1 . . . I 122 LEU HB1 . 19789 2 44 . 2 2 8 8 LEU HG H 1 1.457 0.05 . 1 . . . I 122 LEU HG . 19789 2 45 . 2 2 8 8 LEU HD11 H 1 0.897 0.05 . 2 . . . I 122 LEU MD1 . 19789 2 46 . 2 2 8 8 LEU HD12 H 1 0.897 0.05 . 2 . . . I 122 LEU MD1 . 19789 2 47 . 2 2 8 8 LEU HD13 H 1 0.897 0.05 . 2 . . . I 122 LEU MD1 . 19789 2 48 . 2 2 8 8 LEU HD21 H 1 0.813 0.05 . 2 . . . I 122 LEU MD2 . 19789 2 49 . 2 2 8 8 LEU HD22 H 1 0.813 0.05 . 2 . . . I 122 LEU MD2 . 19789 2 50 . 2 2 8 8 LEU HD23 H 1 0.813 0.05 . 2 . . . I 122 LEU MD2 . 19789 2 51 . 2 2 9 9 LYS H H 1 7.966 0.05 . 1 . . . I 123 LYS HN . 19789 2 52 . 2 2 9 9 LYS HA H 1 4.035 0.05 . 1 . . . I 123 LYS HA . 19789 2 53 . 2 2 9 9 LYS HB2 H 1 1.685 0.05 . 2 . . . I 123 LYS HB2 . 19789 2 54 . 2 2 9 9 LYS HB3 H 1 1.832 0.05 . 2 . . . I 123 LYS HB3 . 19789 2 55 . 2 2 9 9 LYS HG2 H 1 1.531 0.05 . 1 . . . I 123 LYS HG1 . 19789 2 56 . 2 2 9 9 LYS HD2 H 1 1.418 0.05 . 1 . . . I 123 LYS HD1 . 19789 2 57 . 2 2 9 9 LYS HE2 H 1 2.986 0.05 . 1 . . . I 123 LYS HE1 . 19789 2 58 . 2 2 10 10 ALA H H 1 7.847 0.05 . 1 . . . I 124 ALA HN . 19789 2 59 . 2 2 10 10 ALA HA H 1 4.203 0.05 . 1 . . . I 124 ALA HA . 19789 2 60 . 2 2 10 10 ALA HB1 H 1 1.464 0.05 . 1 . . . I 124 ALA MB . 19789 2 61 . 2 2 10 10 ALA HB2 H 1 1.464 0.05 . 1 . . . I 124 ALA MB . 19789 2 62 . 2 2 10 10 ALA HB3 H 1 1.464 0.05 . 1 . . . I 124 ALA MB . 19789 2 63 . 2 2 11 11 LEU H H 1 7.991 0.05 . 1 . . . I 125 LEU HN . 19789 2 64 . 2 2 11 11 LEU HA H 1 4.260 0.05 . 1 . . . I 125 LEU HA . 19789 2 65 . 2 2 11 11 LEU HB2 H 1 1.779 0.05 . 1 . . . I 125 LEU HB1 . 19789 2 66 . 2 2 11 11 LEU HG H 1 1.620 0.05 . 1 . . . I 125 LEU HG . 19789 2 67 . 2 2 11 11 LEU HD11 H 1 0.921 0.05 . 2 . . . I 125 LEU MD1 . 19789 2 68 . 2 2 11 11 LEU HD12 H 1 0.921 0.05 . 2 . . . I 125 LEU MD1 . 19789 2 69 . 2 2 11 11 LEU HD13 H 1 0.921 0.05 . 2 . . . I 125 LEU MD1 . 19789 2 70 . 2 2 11 11 LEU HD21 H 1 0.858 0.05 . 2 . . . I 125 LEU MD2 . 19789 2 71 . 2 2 11 11 LEU HD22 H 1 0.858 0.05 . 2 . . . I 125 LEU MD2 . 19789 2 72 . 2 2 11 11 LEU HD23 H 1 0.858 0.05 . 2 . . . I 125 LEU MD2 . 19789 2 73 . 2 2 12 12 LEU H H 1 8.128 0.05 . 1 . . . I 126 LEU HN . 19789 2 74 . 2 2 12 12 LEU HA H 1 4.308 0.05 . 1 . . . I 126 LEU HA . 19789 2 75 . 2 2 12 12 LEU HB2 H 1 1.702 0.05 . 2 . . . I 126 LEU HB2 . 19789 2 76 . 2 2 12 12 LEU HB3 H 1 1.742 0.05 . 2 . . . I 126 LEU HB3 . 19789 2 77 . 2 2 12 12 LEU HG H 1 1.541 0.05 . 1 . . . I 126 LEU HG . 19789 2 78 . 2 2 12 12 LEU HD11 H 1 0.927 0.05 . 2 . . . I 126 LEU MD1 . 19789 2 79 . 2 2 12 12 LEU HD12 H 1 0.927 0.05 . 2 . . . I 126 LEU MD1 . 19789 2 80 . 2 2 12 12 LEU HD13 H 1 0.927 0.05 . 2 . . . I 126 LEU MD1 . 19789 2 81 . 2 2 12 12 LEU HD21 H 1 0.849 0.05 . 2 . . . I 126 LEU MD2 . 19789 2 82 . 2 2 12 12 LEU HD22 H 1 0.849 0.05 . 2 . . . I 126 LEU MD2 . 19789 2 83 . 2 2 12 12 LEU HD23 H 1 0.849 0.05 . 2 . . . I 126 LEU MD2 . 19789 2 84 . 2 2 13 13 GLY H H 1 8.074 0.05 . 1 . . . I 127 GLY HN . 19789 2 85 . 2 2 13 13 GLY HA2 H 1 3.998 0.05 . 1 . . . I 127 GLY HA1 . 19789 2 86 . 2 2 16 16 HIS H H 1 8.211 0.05 . 1 . . . I 130 HIS HN . 19789 2 87 . 2 2 16 16 HIS HA H 1 4.645 0.05 . 1 . . . I 130 HIS HA . 19789 2 88 . 2 2 16 16 HIS HB2 H 1 3.060 0.05 . 2 . . . I 130 HIS HB2 . 19789 2 89 . 2 2 16 16 HIS HB3 H 1 3.232 0.05 . 2 . . . I 130 HIS HB3 . 19789 2 90 . 2 2 16 16 HIS HE1 H 1 8.287 0.05 . 1 . . . I 130 HIS HE1 . 19789 2 91 . 2 2 16 16 HIS HD1 H 1 7.140 0.05 . 1 . . . I 130 HIS HD1 . 19789 2 stop_ save_