data_5154 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5154 _Entry.Title ; Backbone dynamics of free N-TIMP-1 in solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-09-16 _Entry.Accession_date 2001-09-17 _Entry.Last_release_date 2001-09-17 _Entry.Original_release_date 2001-09-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Guanghua Gao . . . . 5154 2 Valentyna Semenchenko . . . . 5154 3 Sengodagounder Arumugam . . . . 5154 4 Steven 'Van Doren' . R. . . 5154 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_NOEs 1 5154 heteronucl_T1_relaxation 1 5154 heteronucl_T2_relaxation 1 5154 order_parameters 1 5154 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'T1 relaxation values' 102 5154 'T2 relaxation values' 102 5154 'order parameters' 102 5154 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 . . 2002-02-01 . original author 'original release' 5154 1 . . 2003-01-29 . update author 'update of the S2 and rex values' 5154 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5153 ; N-terminal domain of Tissue Inhibitor of Metalloproteinases-1/MatrixMetalloProteinase-3(E202Q)(deltaC) complex ; 5154 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5154 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20384870 _Citation.DOI . _Citation.PubMed_ID 10926526 _Citation.Full_citation . _Citation.Title ; Tissue Inhibitor of Metalloproteinases-1 undergoes Microsecond to Millisecond Motions at sites of Matrix Metalloproteinase-induced fit ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 301 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 537 _Citation.Page_last 552 _Citation.Year 2000 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Guanghua Gao . . . . 5154 1 2 Valentyna Semenchenko . . . . 5154 1 3 Sengodagounder Arumugam . . . . 5154 1 4 Steven 'Van Doren' . R. . . 5154 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_N-TIMP-1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_N-TIMP-1 _Assembly.Entry_ID 5154 _Assembly.ID 1 _Assembly.Name 'N-terminal domain of Tissue Inhibitor of Metalloproteinases-1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5154 1 stop_ 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 'N-TIMP-1, inhibitor' 1 $N-TIMP-1 . . . native . . . . . 5154 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 1 1 SG . 1 . 1 CYS 70 70 SG . . . . . . . . . . . . 5154 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 99 99 SG . . . . . . . . . . . . 5154 1 3 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 124 124 SG . . . . . . . . . . . . 5154 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1D2B . . . . . . 5154 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID N-TIMP-1 abbreviation 5154 1 'N-terminal domain of Tissue Inhibitor of Metalloproteinases-1' system 5154 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'N-TIMP-1 inhibits the enzymatic activity of matrix metalloproteinases-1,-2, &-3 with Ki values less than 2.0 nM' 5154 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N-TIMP-1 _Entity.Sf_category entity _Entity.Sf_framecode N-TIMP-1 _Entity.Entry_ID 5154 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'N-terminal domain of Tissue Inhibitor of Metalloproteinases-1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CTCVPPHPQTAFCNSDLVIR AKFVGTPEVNQTTLYQRYEI KMTKMYKGFQALGDAADIRF VYTPAMESVCGYFHRSHNRS EEFLIAGKLQDGLLHITTCS FVAPWNSLSLAQRRGFTKTY TVGCEE ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 126 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . no BMRB 4327 . 'N-terminal inhibitory domain of human tissue inhibitor of metalloproteinases-1' . . . . . 100.00 126 100.00 100.00 1.37e-70 . . . . 5154 1 . no BMRB 5099 . 'N-terminus of Tissue Inhibitor of Metalloproteinases-1/Matrix MetalloProteinases-3(catalytic domain) complex' . . . . . 100.00 126 100.00 100.00 1.37e-70 . . . . 5154 1 . no BMRB 5153 . 'N-terminal domain of Tissue Inhibitor of Metalloproteinases-1' . . . . . 100.00 126 100.00 100.00 1.37e-70 . . . . 5154 1 . no BMRB 5785 . 'N-terminal domain of Tissue Inhibitor of MatrixmetalloProteinases-1' . . . . . 100.00 126 100.00 100.00 1.37e-70 . . . . 5154 1 . no PDB 1D2B . 'The Mmp-Inhibitory, N-Terminal Domain Of Human Tissue Inhibitor Of Metalloproteinases-1 (N-Timp-1), Solution Nmr, 29 Structures' . . . . . 100.00 126 100.00 100.00 1.37e-70 . . . . 5154 1 . no PDB 1OO9 . 'Orientation In Solution Of Mmp-3 Catalytic Domain And N- Timp-1 From Residual Dipolar Couplings' . . . . . 100.00 126 100.00 100.00 1.37e-70 . . . . 5154 1 . no PDB 1UEA . 'Mmp-3TIMP-1 Complex' . . . . . 100.00 184 98.41 98.41 1.24e-68 . . . . 5154 1 . no PDB 2J0T . 'Crystal Structure Of The Catalytic Domain Of Mmp-1 In Complex With The Inhibitory Domain Of Timp-1' . . . . . 100.00 126 100.00 100.00 1.37e-70 . . . . 5154 1 . no DBJ BAA01913 . 'tissue inhibitor of metalloproteinases [Homo sapiens]' . . . . . 85.71 166 99.07 99.07 1.92e-57 . . . . 5154 1 . no DBJ BAG34878 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 207 100.00 100.00 1.71e-70 . . . . 5154 1 . no DBJ BAG52016 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 207 100.00 100.00 2.09e-70 . . . . 5154 1 . no EMBL CAA26443 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 207 100.00 100.00 2.04e-70 . . . . 5154 1 . no EMBL CAA26902 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 207 100.00 100.00 1.71e-70 . . . . 5154 1 . no EMBL CAG28566 . 'TIMP1 [Homo sapiens]' . . . . . 100.00 207 100.00 100.00 1.71e-70 . . . . 5154 1 . no EMBL CAG46779 . 'TIMP1 [Homo sapiens]' . . . . . 100.00 207 100.00 100.00 1.71e-70 . . . . 5154 1 . no EMBL CAH90650 . 'hypothetical protein [Pongo abelii]' . . . . . 100.00 207 100.00 100.00 1.71e-70 . . . . 5154 1 . no GenBank AAA52436 . 'prefibroblast collagenase inhibitor' . . . . . 100.00 207 100.00 100.00 1.71e-70 . . . . 5154 1 . no GenBank AAA63234 . 'collagenase inhibitor [Homo sapiens]' . . . . . 100.00 207 100.00 100.00 1.71e-70 . . . . 5154 1 . no GenBank AAA99943 . 'metalloprotease-1 tissue inhibitor' . . . . . 100.00 207 100.00 100.00 2.03e-70 . . . . 5154 1 . no GenBank AAD14009 . 'metalloproteinase inhibitor [Homo sapiens]' . . . . . 100.00 207 100.00 100.00 1.71e-70 . . . . 5154 1 . no GenBank AAH00866 . 'TIMP metallopeptidase inhibitor 1 [Homo sapiens]' . . . . . 100.00 207 100.00 100.00 1.71e-70 . . . . 5154 1 . no PIR JC4303 . 'matrix metalloproteinase-1 tissue inhibitor - baboon' . . . . . 100.00 207 100.00 100.00 2.03e-70 . . . . 5154 1 . no PRF 1107278A . 'erythroid potentiating activity' . . . . . 100.00 207 100.00 100.00 1.71e-70 . . . . 5154 1 . no PRF 1308125A . 'metalloproteinase inhibitor' . . . . . 100.00 207 100.00 100.00 1.71e-70 . . . . 5154 1 . no REF NP_001028111 . 'tissue inhibitor of matrix metalloproteinase-1 [Macaca mulatta]' . . . . . 100.00 207 99.21 99.21 2.67e-69 . . . . 5154 1 . no REF NP_003245 . 'tissue inhibitor of metalloproteinase 1 precursor [Homo sapiens]' . . . . . 100.00 207 100.00 100.00 1.71e-70 . . . . 5154 1 . no SWISS-PROT P01033 . ; Metalloproteinase inhibitor 1 precursor (Tissue inhibitor of metalloproteinases) (TIMP-1) (Erythroid-potentiating activity) (EPA) (Fibroblast collagenase inhibitor) (Collagenase inhibitor) ; . . . . . 100.00 207 100.00 100.00 1.71e-70 . . . . 5154 1 . no SWISS-PROT P49061 . 'Metalloproteinase inhibitor 1 precursor (TIMP-1)' . . . . . 100.00 207 100.00 100.00 2.03e-70 . . . . 5154 1 . no SWISS-PROT Q5RC60 . 'Metalloproteinase inhibitor 1 precursor (TIMP-1)' . . . . . 100.00 207 100.00 100.00 1.71e-70 . . . . 5154 1 . no SWISS-PROT Q95KL9 . 'Metalloproteinase inhibitor 1 precursor (TIMP-1)' . . . . . 100.00 207 99.21 99.21 2.67e-69 . . . . 5154 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID N-TIMP-1 abbreviation 5154 1 'N-terminal domain of Tissue Inhibitor of Metalloproteinases-1' common 5154 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 . CYS . 5154 1 2 . THR . 5154 1 3 . CYS . 5154 1 4 . VAL . 5154 1 5 . PRO . 5154 1 6 . PRO . 5154 1 7 . HIS . 5154 1 8 . PRO . 5154 1 9 . GLN . 5154 1 10 . THR . 5154 1 11 . ALA . 5154 1 12 . PHE . 5154 1 13 . CYS . 5154 1 14 . ASN . 5154 1 15 . SER . 5154 1 16 . ASP . 5154 1 17 . LEU . 5154 1 18 . VAL . 5154 1 19 . ILE . 5154 1 20 . ARG . 5154 1 21 . ALA . 5154 1 22 . LYS . 5154 1 23 . PHE . 5154 1 24 . VAL . 5154 1 25 . GLY . 5154 1 26 . THR . 5154 1 27 . PRO . 5154 1 28 . GLU . 5154 1 29 . VAL . 5154 1 30 . ASN . 5154 1 31 . GLN . 5154 1 32 . THR . 5154 1 33 . THR . 5154 1 34 . LEU . 5154 1 35 . TYR . 5154 1 36 . GLN . 5154 1 37 . ARG . 5154 1 38 . TYR . 5154 1 39 . GLU . 5154 1 40 . ILE . 5154 1 41 . LYS . 5154 1 42 . MET . 5154 1 43 . THR . 5154 1 44 . LYS . 5154 1 45 . MET . 5154 1 46 . TYR . 5154 1 47 . LYS . 5154 1 48 . GLY . 5154 1 49 . PHE . 5154 1 50 . GLN . 5154 1 51 . ALA . 5154 1 52 . LEU . 5154 1 53 . GLY . 5154 1 54 . ASP . 5154 1 55 . ALA . 5154 1 56 . ALA . 5154 1 57 . ASP . 5154 1 58 . ILE . 5154 1 59 . ARG . 5154 1 60 . PHE . 5154 1 61 . VAL . 5154 1 62 . TYR . 5154 1 63 . THR . 5154 1 64 . PRO . 5154 1 65 . ALA . 5154 1 66 . MET . 5154 1 67 . GLU . 5154 1 68 . SER . 5154 1 69 . VAL . 5154 1 70 . CYS . 5154 1 71 . GLY . 5154 1 72 . TYR . 5154 1 73 . PHE . 5154 1 74 . HIS . 5154 1 75 . ARG . 5154 1 76 . SER . 5154 1 77 . HIS . 5154 1 78 . ASN . 5154 1 79 . ARG . 5154 1 80 . SER . 5154 1 81 . GLU . 5154 1 82 . GLU . 5154 1 83 . PHE . 5154 1 84 . LEU . 5154 1 85 . ILE . 5154 1 86 . ALA . 5154 1 87 . GLY . 5154 1 88 . LYS . 5154 1 89 . LEU . 5154 1 90 . GLN . 5154 1 91 . ASP . 5154 1 92 . GLY . 5154 1 93 . LEU . 5154 1 94 . LEU . 5154 1 95 . HIS . 5154 1 96 . ILE . 5154 1 97 . THR . 5154 1 98 . THR . 5154 1 99 . CYS . 5154 1 100 . SER . 5154 1 101 . PHE . 5154 1 102 . VAL . 5154 1 103 . ALA . 5154 1 104 . PRO . 5154 1 105 . TRP . 5154 1 106 . ASN . 5154 1 107 . SER . 5154 1 108 . LEU . 5154 1 109 . SER . 5154 1 110 . LEU . 5154 1 111 . ALA . 5154 1 112 . GLN . 5154 1 113 . ARG . 5154 1 114 . ARG . 5154 1 115 . GLY . 5154 1 116 . PHE . 5154 1 117 . THR . 5154 1 118 . LYS . 5154 1 119 . THR . 5154 1 120 . TYR . 5154 1 121 . THR . 5154 1 122 . VAL . 5154 1 123 . GLY . 5154 1 124 . CYS . 5154 1 125 . GLU . 5154 1 126 . GLU . 5154 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 . CYS 1 1 5154 1 . THR 2 2 5154 1 . CYS 3 3 5154 1 . VAL 4 4 5154 1 . PRO 5 5 5154 1 . PRO 6 6 5154 1 . HIS 7 7 5154 1 . PRO 8 8 5154 1 . GLN 9 9 5154 1 . THR 10 10 5154 1 . ALA 11 11 5154 1 . PHE 12 12 5154 1 . CYS 13 13 5154 1 . ASN 14 14 5154 1 . SER 15 15 5154 1 . ASP 16 16 5154 1 . LEU 17 17 5154 1 . VAL 18 18 5154 1 . ILE 19 19 5154 1 . ARG 20 20 5154 1 . ALA 21 21 5154 1 . LYS 22 22 5154 1 . PHE 23 23 5154 1 . VAL 24 24 5154 1 . GLY 25 25 5154 1 . THR 26 26 5154 1 . PRO 27 27 5154 1 . GLU 28 28 5154 1 . VAL 29 29 5154 1 . ASN 30 30 5154 1 . GLN 31 31 5154 1 . THR 32 32 5154 1 . THR 33 33 5154 1 . LEU 34 34 5154 1 . TYR 35 35 5154 1 . GLN 36 36 5154 1 . ARG 37 37 5154 1 . TYR 38 38 5154 1 . GLU 39 39 5154 1 . ILE 40 40 5154 1 . LYS 41 41 5154 1 . MET 42 42 5154 1 . THR 43 43 5154 1 . LYS 44 44 5154 1 . MET 45 45 5154 1 . TYR 46 46 5154 1 . LYS 47 47 5154 1 . GLY 48 48 5154 1 . PHE 49 49 5154 1 . GLN 50 50 5154 1 . ALA 51 51 5154 1 . LEU 52 52 5154 1 . GLY 53 53 5154 1 . ASP 54 54 5154 1 . ALA 55 55 5154 1 . ALA 56 56 5154 1 . ASP 57 57 5154 1 . ILE 58 58 5154 1 . ARG 59 59 5154 1 . PHE 60 60 5154 1 . VAL 61 61 5154 1 . TYR 62 62 5154 1 . THR 63 63 5154 1 . PRO 64 64 5154 1 . ALA 65 65 5154 1 . MET 66 66 5154 1 . GLU 67 67 5154 1 . SER 68 68 5154 1 . VAL 69 69 5154 1 . CYS 70 70 5154 1 . GLY 71 71 5154 1 . TYR 72 72 5154 1 . PHE 73 73 5154 1 . HIS 74 74 5154 1 . ARG 75 75 5154 1 . SER 76 76 5154 1 . HIS 77 77 5154 1 . ASN 78 78 5154 1 . ARG 79 79 5154 1 . SER 80 80 5154 1 . GLU 81 81 5154 1 . GLU 82 82 5154 1 . PHE 83 83 5154 1 . LEU 84 84 5154 1 . ILE 85 85 5154 1 . ALA 86 86 5154 1 . GLY 87 87 5154 1 . LYS 88 88 5154 1 . LEU 89 89 5154 1 . GLN 90 90 5154 1 . ASP 91 91 5154 1 . GLY 92 92 5154 1 . LEU 93 93 5154 1 . LEU 94 94 5154 1 . HIS 95 95 5154 1 . ILE 96 96 5154 1 . THR 97 97 5154 1 . THR 98 98 5154 1 . CYS 99 99 5154 1 . SER 100 100 5154 1 . PHE 101 101 5154 1 . VAL 102 102 5154 1 . ALA 103 103 5154 1 . PRO 104 104 5154 1 . TRP 105 105 5154 1 . ASN 106 106 5154 1 . SER 107 107 5154 1 . LEU 108 108 5154 1 . SER 109 109 5154 1 . LEU 110 110 5154 1 . ALA 111 111 5154 1 . GLN 112 112 5154 1 . ARG 113 113 5154 1 . ARG 114 114 5154 1 . GLY 115 115 5154 1 . PHE 116 116 5154 1 . THR 117 117 5154 1 . LYS 118 118 5154 1 . THR 119 119 5154 1 . TYR 120 120 5154 1 . THR 121 121 5154 1 . VAL 122 122 5154 1 . GLY 123 123 5154 1 . CYS 124 124 5154 1 . GLU 125 125 5154 1 . GLU 126 126 5154 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5154 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $N-TIMP-1 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 5154 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 5154 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $N-TIMP-1 . 'recombinant technology' . . . . . . . . . . . . . . . . 5154 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5154 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'N-terminal domain of Tissue Inhibitor of Metalloproteinases-1' '[U-15N; U-2H]' . . 1 $N-TIMP-1 . . 0.70 . . mM . . . . 5154 1 2 'sodium acetate' [U-2H] . . . . . . 20 . . mM . . . . 5154 1 3 NaCl . . . . . . . 150 . . mM . . . . 5154 1 4 NaN3 . . . . . . . 1 . . mM . . . . 5154 1 5 H2O . . . . . . . 93 . . % . . . . 5154 1 6 D2O . . . . . . . 7 . . % . . . . 5154 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5154 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.05 n/a 5154 1 temperature 293 0.5 K 5154 1 stop_ save_ ############################ # Computer software used # ############################ save_Sybyl_TRIAD _Software.Sf_category software _Software.Sf_framecode Sybyl_TRIAD _Software.Entry_ID 5154 _Software.ID 1 _Software.Type . _Software.Name 'Sybyl TRIAD' _Software.Version 6.3 _Software.DOI . _Software.Details . save_ save_ModelFree _Software.Sf_category software _Software.Sf_framecode ModelFree _Software.Entry_ID 5154 _Software.ID 2 _Software.Type . _Software.Name ModelFree _Software.Version 4.1 _Software.DOI . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5154 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5154 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5154 _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 NMR_spectrometer_1 Bruker DRX . 500 . . . 5154 1 2 NMR_spectrometer_2 Bruker DRX . 750 . . . 5154 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 5154 _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 '15N T1 relaxation' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5154 1 2 '15N T2 relaxation' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5154 1 3 'heteronuclear 1H-15N NOE' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5154 1 4 'transverse cross-relaxation measurement' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5154 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5154 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5154 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_NOE _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE _Heteronucl_NOE_list.Entry_ID 5154 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $condition_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val . _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 3 'heteronuclear 1H-15N NOE' 1 $sample_1 . 5154 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 CYS N N 15 . 1 1 3 3 CYS H H 1 0.556 0.024 . . . . . . . . . . 5154 1 2 . 1 1 7 7 HIS N N 15 . 1 1 7 7 HIS H H 1 0.667 0.024 . . . . . . . . . . 5154 1 3 . 1 1 9 9 GLN N N 15 . 1 1 9 9 GLN H H 1 0.773 0.024 . . . . . . . . . . 5154 1 4 . 1 1 10 10 THR N N 15 . 1 1 10 10 THR H H 1 0.752 0.024 . . . . . . . . . . 5154 1 5 . 1 1 11 11 ALA N N 15 . 1 1 11 11 ALA H H 1 0.764 0.024 . . . . . . . . . . 5154 1 6 . 1 1 13 13 CYS N N 15 . 1 1 13 13 CYS H H 1 0.782 0.024 . . . . . . . . . . 5154 1 7 . 1 1 14 14 ASN N N 15 . 1 1 14 14 ASN H H 1 0.773 0.024 . . . . . . . . . . 5154 1 8 . 1 1 15 15 SER N N 15 . 1 1 15 15 SER H H 1 0.644 0.024 . . . . . . . . . . 5154 1 9 . 1 1 17 17 LEU N N 15 . 1 1 17 17 LEU H H 1 0.793 0.024 . . . . . . . . . . 5154 1 10 . 1 1 18 18 VAL N N 15 . 1 1 18 18 VAL H H 1 0.778 0.024 . . . . . . . . . . 5154 1 11 . 1 1 19 19 ILE N N 15 . 1 1 19 19 ILE H H 1 0.797 0.024 . . . . . . . . . . 5154 1 12 . 1 1 20 20 ARG N N 15 . 1 1 20 20 ARG H H 1 0.78 0.024 . . . . . . . . . . 5154 1 13 . 1 1 21 21 ALA N N 15 . 1 1 21 21 ALA H H 1 0.778 0.024 . . . . . . . . . . 5154 1 14 . 1 1 23 23 PHE N N 15 . 1 1 23 23 PHE H H 1 0.731 0.024 . . . . . . . . . . 5154 1 15 . 1 1 24 24 VAL N N 15 . 1 1 24 24 VAL H H 1 0.726 0.024 . . . . . . . . . . 5154 1 16 . 1 1 25 25 GLY N N 15 . 1 1 25 25 GLY H H 1 0.646 0.024 . . . . . . . . . . 5154 1 17 . 1 1 26 26 THR N N 15 . 1 1 26 26 THR H H 1 0.577 0.024 . . . . . . . . . . 5154 1 18 . 1 1 28 28 GLU N N 15 . 1 1 28 28 GLU H H 1 0.717 0.024 . . . . . . . . . . 5154 1 19 . 1 1 29 29 VAL N N 15 . 1 1 29 29 VAL H H 1 0.674 0.024 . . . . . . . . . . 5154 1 20 . 1 1 30 30 ASN N N 15 . 1 1 30 30 ASN H H 1 0.698 0.024 . . . . . . . . . . 5154 1 21 . 1 1 31 31 GLN N N 15 . 1 1 31 31 GLN H H 1 0.568 0.024 . . . . . . . . . . 5154 1 22 . 1 1 32 32 THR N N 15 . 1 1 32 32 THR H H 1 0.653 0.024 . . . . . . . . . . 5154 1 23 . 1 1 33 33 THR N N 15 . 1 1 33 33 THR H H 1 0.649 0.024 . . . . . . . . . . 5154 1 24 . 1 1 34 34 LEU N N 15 . 1 1 34 34 LEU H H 1 0.708 0.024 . . . . . . . . . . 5154 1 25 . 1 1 35 35 TYR N N 15 . 1 1 35 35 TYR H H 1 0.665 0.024 . . . . . . . . . . 5154 1 26 . 1 1 36 36 GLN N N 15 . 1 1 36 36 GLN H H 1 0.752 0.024 . . . . . . . . . . 5154 1 27 . 1 1 38 38 TYR N N 15 . 1 1 38 38 TYR H H 1 0.755 0.024 . . . . . . . . . . 5154 1 28 . 1 1 39 39 GLU N N 15 . 1 1 39 39 GLU H H 1 0.742 0.024 . . . . . . . . . . 5154 1 29 . 1 1 41 41 LYS N N 15 . 1 1 41 41 LYS H H 1 0.78 0.024 . . . . . . . . . . 5154 1 30 . 1 1 42 42 MET N N 15 . 1 1 42 42 MET H H 1 0.738 0.024 . . . . . . . . . . 5154 1 31 . 1 1 43 43 THR N N 15 . 1 1 43 43 THR H H 1 0.763 0.024 . . . . . . . . . . 5154 1 32 . 1 1 44 44 LYS N N 15 . 1 1 44 44 LYS H H 1 0.75 0.024 . . . . . . . . . . 5154 1 33 . 1 1 45 45 MET N N 15 . 1 1 45 45 MET H H 1 0.71 0.024 . . . . . . . . . . 5154 1 34 . 1 1 46 46 TYR N N 15 . 1 1 46 46 TYR H H 1 0.779 0.024 . . . . . . . . . . 5154 1 35 . 1 1 47 47 LYS N N 15 . 1 1 47 47 LYS H H 1 0.765 0.024 . . . . . . . . . . 5154 1 36 . 1 1 48 48 GLY N N 15 . 1 1 48 48 GLY H H 1 0.791 0.024 . . . . . . . . . . 5154 1 37 . 1 1 49 49 PHE N N 15 . 1 1 49 49 PHE H H 1 0.662 0.024 . . . . . . . . . . 5154 1 38 . 1 1 50 50 GLN N N 15 . 1 1 50 50 GLN H H 1 0.599 0.024 . . . . . . . . . . 5154 1 39 . 1 1 51 51 ALA N N 15 . 1 1 51 51 ALA H H 1 0.578 0.024 . . . . . . . . . . 5154 1 40 . 1 1 52 52 LEU N N 15 . 1 1 52 52 LEU H H 1 0.507 0.024 . . . . . . . . . . 5154 1 41 . 1 1 53 53 GLY N N 15 . 1 1 53 53 GLY H H 1 0.492 0.024 . . . . . . . . . . 5154 1 42 . 1 1 55 55 ALA N N 15 . 1 1 55 55 ALA H H 1 0.363 0.024 . . . . . . . . . . 5154 1 43 . 1 1 56 56 ALA N N 15 . 1 1 56 56 ALA H H 1 0.216 0.024 . . . . . . . . . . 5154 1 44 . 1 1 57 57 ASP N N 15 . 1 1 57 57 ASP H H 1 0.35 0.024 . . . . . . . . . . 5154 1 45 . 1 1 58 58 ILE N N 15 . 1 1 58 58 ILE H H 1 0.376 0.024 . . . . . . . . . . 5154 1 46 . 1 1 59 59 ARG N N 15 . 1 1 59 59 ARG H H 1 0.699 0.024 . . . . . . . . . . 5154 1 47 . 1 1 60 60 PHE N N 15 . 1 1 60 60 PHE H H 1 0.731 0.024 . . . . . . . . . . 5154 1 48 . 1 1 61 61 VAL N N 15 . 1 1 61 61 VAL H H 1 0.8 0.024 . . . . . . . . . . 5154 1 49 . 1 1 62 62 TYR N N 15 . 1 1 62 62 TYR H H 1 0.771 0.024 . . . . . . . . . . 5154 1 50 . 1 1 63 63 THR N N 15 . 1 1 63 63 THR H H 1 0.769 0.024 . . . . . . . . . . 5154 1 51 . 1 1 65 65 ALA N N 15 . 1 1 65 65 ALA H H 1 0.704 0.024 . . . . . . . . . . 5154 1 52 . 1 1 70 70 CYS N N 15 . 1 1 70 70 CYS H H 1 0.674 0.024 . . . . . . . . . . 5154 1 53 . 1 1 71 71 GLY N N 15 . 1 1 71 71 GLY H H 1 0.736 0.024 . . . . . . . . . . 5154 1 54 . 1 1 72 72 TYR N N 15 . 1 1 72 72 TYR H H 1 0.735 0.024 . . . . . . . . . . 5154 1 55 . 1 1 73 73 PHE N N 15 . 1 1 73 73 PHE H H 1 0.739 0.024 . . . . . . . . . . 5154 1 56 . 1 1 74 74 HIS N N 15 . 1 1 74 74 HIS H H 1 0.764 0.024 . . . . . . . . . . 5154 1 57 . 1 1 75 75 ARG N N 15 . 1 1 75 75 ARG H H 1 0.663 0.024 . . . . . . . . . . 5154 1 58 . 1 1 76 76 SER N N 15 . 1 1 76 76 SER H H 1 0.264 0.024 . . . . . . . . . . 5154 1 59 . 1 1 78 78 ASN N N 15 . 1 1 78 78 ASN H H 1 0.562 0.024 . . . . . . . . . . 5154 1 60 . 1 1 79 79 ARG N N 15 . 1 1 79 79 ARG H H 1 0.673 0.024 . . . . . . . . . . 5154 1 61 . 1 1 80 80 SER N N 15 . 1 1 80 80 SER H H 1 0.677 0.024 . . . . . . . . . . 5154 1 62 . 1 1 81 81 GLU N N 15 . 1 1 81 81 GLU H H 1 0.683 0.024 . . . . . . . . . . 5154 1 63 . 1 1 82 82 GLU N N 15 . 1 1 82 82 GLU H H 1 0.732 0.024 . . . . . . . . . . 5154 1 64 . 1 1 83 83 PHE N N 15 . 1 1 83 83 PHE H H 1 0.786 0.024 . . . . . . . . . . 5154 1 65 . 1 1 84 84 LEU N N 15 . 1 1 84 84 LEU H H 1 0.788 0.024 . . . . . . . . . . 5154 1 66 . 1 1 85 85 ILE N N 15 . 1 1 85 85 ILE H H 1 0.812 0.024 . . . . . . . . . . 5154 1 67 . 1 1 86 86 ALA N N 15 . 1 1 86 86 ALA H H 1 0.768 0.024 . . . . . . . . . . 5154 1 68 . 1 1 87 87 GLY N N 15 . 1 1 87 87 GLY H H 1 0.793 0.024 . . . . . . . . . . 5154 1 69 . 1 1 89 89 LEU N N 15 . 1 1 89 89 LEU H H 1 0.726 0.024 . . . . . . . . . . 5154 1 70 . 1 1 90 90 GLN N N 15 . 1 1 90 90 GLN H H 1 0.741 0.024 . . . . . . . . . . 5154 1 71 . 1 1 91 91 ASP N N 15 . 1 1 91 91 ASP H H 1 0.701 0.024 . . . . . . . . . . 5154 1 72 . 1 1 92 92 GLY N N 15 . 1 1 92 92 GLY H H 1 0.769 0.024 . . . . . . . . . . 5154 1 73 . 1 1 93 93 LEU N N 15 . 1 1 93 93 LEU H H 1 0.722 0.024 . . . . . . . . . . 5154 1 74 . 1 1 94 94 LEU N N 15 . 1 1 94 94 LEU H H 1 0.74 0.024 . . . . . . . . . . 5154 1 75 . 1 1 95 95 HIS N N 15 . 1 1 95 95 HIS H H 1 0.775 0.024 . . . . . . . . . . 5154 1 76 . 1 1 96 96 ILE N N 15 . 1 1 96 96 ILE H H 1 0.807 0.024 . . . . . . . . . . 5154 1 77 . 1 1 97 97 THR N N 15 . 1 1 97 97 THR H H 1 0.839 0.024 . . . . . . . . . . 5154 1 78 . 1 1 98 98 THR N N 15 . 1 1 98 98 THR H H 1 0.754 0.024 . . . . . . . . . . 5154 1 79 . 1 1 99 99 CYS N N 15 . 1 1 99 99 CYS H H 1 0.786 0.024 . . . . . . . . . . 5154 1 80 . 1 1 100 100 SER N N 15 . 1 1 100 100 SER H H 1 0.785 0.024 . . . . . . . . . . 5154 1 81 . 1 1 101 101 PHE N N 15 . 1 1 101 101 PHE H H 1 0.809 0.024 . . . . . . . . . . 5154 1 82 . 1 1 102 102 VAL N N 15 . 1 1 102 102 VAL H H 1 0.764 0.024 . . . . . . . . . . 5154 1 83 . 1 1 103 103 ALA N N 15 . 1 1 103 103 ALA H H 1 0.783 0.024 . . . . . . . . . . 5154 1 84 . 1 1 105 105 TRP N N 15 . 1 1 105 105 TRP H H 1 0.786 0.024 . . . . . . . . . . 5154 1 85 . 1 1 106 106 ASN N N 15 . 1 1 106 106 ASN H H 1 0.776 0.024 . . . . . . . . . . 5154 1 86 . 1 1 107 107 SER N N 15 . 1 1 107 107 SER H H 1 0.763 0.024 . . . . . . . . . . 5154 1 87 . 1 1 108 108 LEU N N 15 . 1 1 108 108 LEU H H 1 0.751 0.024 . . . . . . . . . . 5154 1 88 . 1 1 109 109 SER N N 15 . 1 1 109 109 SER H H 1 0.744 0.024 . . . . . . . . . . 5154 1 89 . 1 1 110 110 LEU N N 15 . 1 1 110 110 LEU H H 1 0.751 0.024 . . . . . . . . . . 5154 1 90 . 1 1 112 112 GLN N N 15 . 1 1 112 112 GLN H H 1 0.763 0.024 . . . . . . . . . . 5154 1 91 . 1 1 115 115 GLY N N 15 . 1 1 115 115 GLY H H 1 0.701 0.024 . . . . . . . . . . 5154 1 92 . 1 1 116 116 PHE N N 15 . 1 1 116 116 PHE H H 1 0.712 0.024 . . . . . . . . . . 5154 1 93 . 1 1 117 117 THR N N 15 . 1 1 117 117 THR H H 1 0.794 0.024 . . . . . . . . . . 5154 1 94 . 1 1 118 118 LYS N N 15 . 1 1 118 118 LYS H H 1 0.723 0.024 . . . . . . . . . . 5154 1 95 . 1 1 119 119 THR N N 15 . 1 1 119 119 THR H H 1 0.707 0.024 . . . . . . . . . . 5154 1 96 . 1 1 120 120 TYR N N 15 . 1 1 120 120 TYR H H 1 0.753 0.024 . . . . . . . . . . 5154 1 97 . 1 1 121 121 THR N N 15 . 1 1 121 121 THR H H 1 0.723 0.024 . . . . . . . . . . 5154 1 98 . 1 1 122 122 VAL N N 15 . 1 1 122 122 VAL H H 1 0.686 0.024 . . . . . . . . . . 5154 1 99 . 1 1 123 123 GLY N N 15 . 1 1 123 123 GLY H H 1 0.639 0.024 . . . . . . . . . . 5154 1 100 . 1 1 124 124 CYS N N 15 . 1 1 124 124 CYS H H 1 0.535 0.024 . . . . . . . . . . 5154 1 101 . 1 1 125 125 GLU N N 15 . 1 1 125 125 GLU H H 1 0.403 0.024 . . . . . . . . . . 5154 1 102 . 1 1 126 126 GLU N N 15 . 1 1 126 126 GLU H H 1 -0.313 0.024 . . . . . . . . . . 5154 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_T1_relaxation_label _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_relaxation_label _Heteronucl_T1_list.Entry_ID 5154 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $condition_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 1 '15N T1 relaxation' 1 $sample_1 . 5154 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 CYS N N 15 0.48250 0.04539 . . . . . 5154 1 2 . 1 1 7 7 HIS N N 15 0.59740 0.03934 . . . . . 5154 1 3 . 1 1 9 9 GLN N N 15 0.55725 0.04369 . . . . . 5154 1 4 . 1 1 10 10 THR N N 15 0.51636 0.04492 . . . . . 5154 1 5 . 1 1 11 11 ALA N N 15 0.52391 0.03694 . . . . . 5154 1 6 . 1 1 13 13 CYS N N 15 0.54457 0.03852 . . . . . 5154 1 7 . 1 1 14 14 ASN N N 15 0.53013 0.04710 . . . . . 5154 1 8 . 1 1 15 15 SER N N 15 0.64528 0.05134 . . . . . 5154 1 9 . 1 1 17 17 LEU N N 15 0.58251 0.04397 . . . . . 5154 1 10 . 1 1 18 18 VAL N N 15 0.56863 0.04323 . . . . . 5154 1 11 . 1 1 19 19 ILE N N 15 0.52167 0.03118 . . . . . 5154 1 12 . 1 1 20 20 ARG N N 15 0.49810 0.04381 . . . . . 5154 1 13 . 1 1 21 21 ALA N N 15 0.52224 0.03621 . . . . . 5154 1 14 . 1 1 23 23 PHE N N 15 0.45856 0.05292 . . . . . 5154 1 15 . 1 1 24 24 VAL N N 15 0.56895 0.03182 . . . . . 5154 1 16 . 1 1 25 25 GLY N N 15 0.46600 0.02729 . . . . . 5154 1 17 . 1 1 26 26 THR N N 15 0.58585 0.04674 . . . . . 5154 1 18 . 1 1 28 28 GLU N N 15 0.61610 0.03253 . . . . . 5154 1 19 . 1 1 29 29 VAL N N 15 0.63391 0.05666 . . . . . 5154 1 20 . 1 1 30 30 ASN N N 15 0.54016 0.04674 . . . . . 5154 1 21 . 1 1 31 31 GLN N N 15 0.55713 0.05158 . . . . . 5154 1 22 . 1 1 32 32 THR N N 15 0.51730 0.05373 . . . . . 5154 1 23 . 1 1 33 33 THR N N 15 0.51602 0.04412 . . . . . 5154 1 24 . 1 1 34 34 LEU N N 15 0.51028 0.04231 . . . . . 5154 1 25 . 1 1 35 35 TYR N N 15 0.55928 0.05214 . . . . . 5154 1 26 . 1 1 36 36 GLN N N 15 0.61297 0.03313 . . . . . 5154 1 27 . 1 1 38 38 TYR N N 15 0.57720 0.04377 . . . . . 5154 1 28 . 1 1 39 39 GLU N N 15 0.61977 0.04663 . . . . . 5154 1 29 . 1 1 41 41 LYS N N 15 0.50854 0.04065 . . . . . 5154 1 30 . 1 1 42 42 MET N N 15 0.57077 0.03811 . . . . . 5154 1 31 . 1 1 43 43 THR N N 15 0.49761 0.04080 . . . . . 5154 1 32 . 1 1 44 44 LYS N N 15 0.56970 0.05150 . . . . . 5154 1 33 . 1 1 45 45 MET N N 15 0.58176 0.03208 . . . . . 5154 1 34 . 1 1 46 46 TYR N N 15 0.59087 0.02496 . . . . . 5154 1 35 . 1 1 47 47 LYS N N 15 0.63295 0.03813 . . . . . 5154 1 36 . 1 1 48 48 GLY N N 15 0.56689 0.04595 . . . . . 5154 1 37 . 1 1 49 49 PHE N N 15 0.53373 0.04067 . . . . . 5154 1 38 . 1 1 50 50 GLN N N 15 0.47888 0.04141 . . . . . 5154 1 39 . 1 1 51 51 ALA N N 15 0.57204 0.03282 . . . . . 5154 1 40 . 1 1 52 52 LEU N N 15 0.57438 0.02992 . . . . . 5154 1 41 . 1 1 53 53 GLY N N 15 0.47696 0.04938 . . . . . 5154 1 42 . 1 1 55 55 ALA N N 15 0.49297 0.04602 . . . . . 5154 1 43 . 1 1 56 56 ALA N N 15 0.57048 0.03179 . . . . . 5154 1 44 . 1 1 57 57 ASP N N 15 0.60045 0.03089 . . . . . 5154 1 45 . 1 1 58 58 ILE N N 15 0.61360 0.04363 . . . . . 5154 1 46 . 1 1 59 59 ARG N N 15 0.59640 0.03361 . . . . . 5154 1 47 . 1 1 60 60 PHE N N 15 0.59844 0.04315 . . . . . 5154 1 48 . 1 1 61 61 VAL N N 15 0.59438 0.03893 . . . . . 5154 1 49 . 1 1 62 62 TYR N N 15 0.55460 0.06225 . . . . . 5154 1 50 . 1 1 63 63 THR N N 15 0.61553 0.03675 . . . . . 5154 1 51 . 1 1 65 65 ALA N N 15 0.63463 0.06154 . . . . . 5154 1 52 . 1 1 70 70 CYS N N 15 0.59509 0.06101 . . . . . 5154 1 53 . 1 1 71 71 GLY N N 15 0.40444 0.06160 . . . . . 5154 1 54 . 1 1 72 72 TYR N N 15 0.57352 0.03914 . . . . . 5154 1 55 . 1 1 73 73 PHE N N 15 0.58768 0.03657 . . . . . 5154 1 56 . 1 1 74 74 HIS N N 15 0.54978 0.04053 . . . . . 5154 1 57 . 1 1 75 75 ARG N N 15 0.48574 0.06615 . . . . . 5154 1 58 . 1 1 76 76 SER N N 15 0.39368 0.07439 . . . . . 5154 1 59 . 1 1 78 78 ASN N N 15 0.47234 0.04801 . . . . . 5154 1 60 . 1 1 79 79 ARG N N 15 0.51305 0.04732 . . . . . 5154 1 61 . 1 1 80 80 SER N N 15 0.45562 0.04811 . . . . . 5154 1 62 . 1 1 81 81 GLU N N 15 0.51945 0.05089 . . . . . 5154 1 63 . 1 1 82 82 GLU N N 15 0.57448 0.04722 . . . . . 5154 1 64 . 1 1 83 83 PHE N N 15 0.53775 0.03215 . . . . . 5154 1 65 . 1 1 84 84 LEU N N 15 0.53746 0.03079 . . . . . 5154 1 66 . 1 1 85 85 ILE N N 15 0.57776 0.03705 . . . . . 5154 1 67 . 1 1 86 86 ALA N N 15 0.53867 0.06465 . . . . . 5154 1 68 . 1 1 87 87 GLY N N 15 0.61583 0.04008 . . . . . 5154 1 69 . 1 1 89 89 LEU N N 15 0.69151 0.0230 . . . . . 5154 1 70 . 1 1 90 90 GLN N N 15 0.58275 0.0280 . . . . . 5154 1 71 . 1 1 91 91 ASP N N 15 0.50650 0.0576 . . . . . 5154 1 72 . 1 1 92 92 GLY N N 15 0.61564 0.0203 . . . . . 5154 1 73 . 1 1 93 93 LEU N N 15 0.53013 0.0379 . . . . . 5154 1 74 . 1 1 94 94 LEU N N 15 0.52189 0.0359 . . . . . 5154 1 75 . 1 1 95 95 HIS N N 15 0.54318 0.0465 . . . . . 5154 1 76 . 1 1 96 96 ILE N N 15 0.57710 0.0690 . . . . . 5154 1 77 . 1 1 97 97 THR N N 15 0.52356 0.0530 . . . . . 5154 1 78 . 1 1 98 98 THR N N 15 0.45749 0.0428 . . . . . 5154 1 79 . 1 1 99 99 CYS N N 15 0.45065 0.0442 . . . . . 5154 1 80 . 1 1 100 100 SER N N 15 0.50284 0.0530 . . . . . 5154 1 81 . 1 1 101 101 PHE N N 15 0.59937 0.0264 . . . . . 5154 1 82 . 1 1 102 102 VAL N N 15 0.68259 0.0129 . . . . . 5154 1 83 . 1 1 103 103 ALA N N 15 0.59024 0.0350 . . . . . 5154 1 84 . 1 1 105 105 TRP N N 15 0.56724 0.0320 . . . . . 5154 1 85 . 1 1 106 106 ASN N N 15 0.54392 0.0451 . . . . . 5154 1 86 . 1 1 107 107 SER N N 15 0.46777 0.0572 . . . . . 5154 1 87 . 1 1 108 108 LEU N N 15 0.49302 0.0438 . . . . . 5154 1 88 . 1 1 109 109 SER N N 15 0.49855 0.0505 . . . . . 5154 1 89 . 1 1 110 110 LEU N N 15 0.46065 0.0504 . . . . . 5154 1 90 . 1 1 112 112 GLN N N 15 0.50173 0.0439 . . . . . 5154 1 91 . 1 1 115 115 GLY N N 15 0.47180 0.0484 . . . . . 5154 1 92 . 1 1 116 116 PHE N N 15 0.48130 0.0467 . . . . . 5154 1 93 . 1 1 117 117 THR N N 15 0.42997 0.0578 . . . . . 5154 1 94 . 1 1 118 118 LYS N N 15 0.47243 0.0490 . . . . . 5154 1 95 . 1 1 119 119 THR N N 15 0.46390 0.0530 . . . . . 5154 1 96 . 1 1 120 120 TYR N N 15 0.46858 0.0547 . . . . . 5154 1 97 . 1 1 121 121 THR N N 15 0.48016 0.0438 . . . . . 5154 1 98 . 1 1 122 122 VAL N N 15 0.52617 0.0399 . . . . . 5154 1 99 . 1 1 123 123 GLY N N 15 0.60503 0.0146 . . . . . 5154 1 100 . 1 1 124 124 CYS N N 15 0.58428 0.0394 . . . . . 5154 1 101 . 1 1 125 125 GLU N N 15 0.52441 0.0149 . . . . . 5154 1 102 . 1 1 126 126 GLU N N 15 0.77136 0.0279 . . . . . 5154 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_T2_relaxation_label _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode T2_relaxation_label _Heteronucl_T2_list.Entry_ID 5154 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $condition_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type Nx _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 2 '15N T2 relaxation' 1 $sample_1 . 5154 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 CYS N N 15 0.08055 0.0025 . . . . . . . 5154 1 2 . 1 1 7 7 HIS N N 15 0.07187 0.0021 . . . . . . . 5154 1 3 . 1 1 9 9 GLN N N 15 0.06466 0.0023 . . . . . . . 5154 1 4 . 1 1 10 10 THR N N 15 0.06390 0.0021 . . . . . . . 5154 1 5 . 1 1 11 11 ALA N N 15 0.06538 0.0026 . . . . . . . 5154 1 6 . 1 1 13 13 CYS N N 15 0.06746 0.0027 . . . . . . . 5154 1 7 . 1 1 14 14 ASN N N 15 0.06708 0.0027 . . . . . . . 5154 1 8 . 1 1 15 15 SER N N 15 0.07357 0.0031 . . . . . . . 5154 1 9 . 1 1 17 17 LEU N N 15 0.06311 0.0023 . . . . . . . 5154 1 10 . 1 1 18 18 VAL N N 15 0.06842 0.0021 . . . . . . . 5154 1 11 . 1 1 19 19 ILE N N 15 0.06948 0.0016 . . . . . . . 5154 1 12 . 1 1 20 20 ARG N N 15 0.06477 0.0022 . . . . . . . 5154 1 13 . 1 1 21 21 ALA N N 15 0.06867 0.0037 . . . . . . . 5154 1 14 . 1 1 23 23 PHE N N 15 0.06727 0.0041 . . . . . . . 5154 1 15 . 1 1 24 24 VAL N N 15 0.06882 0.0023 . . . . . . . 5154 1 16 . 1 1 25 25 GLY N N 15 0.10053 0.0032 . . . . . . . 5154 1 17 . 1 1 26 26 THR N N 15 0.08744 0.0036 . . . . . . . 5154 1 18 . 1 1 28 28 GLU N N 15 0.07019 0.0015 . . . . . . . 5154 1 19 . 1 1 29 29 VAL N N 15 0.06082 0.0021 3.4 1.0 . . . . . 5154 1 20 . 1 1 30 30 ASN N N 15 0.06547 0.0033 1.4 0.9 . . . . . 5154 1 21 . 1 1 31 31 GLN N N 15 0.06951 0.0036 1.4 0.9 . . . . . 5154 1 22 . 1 1 32 32 THR N N 15 0.06476 0.0026 2.0 1.0 . . . . . 5154 1 23 . 1 1 33 33 THR N N 15 0.06680 0.0025 2.0 1.1 . . . . . 5154 1 24 . 1 1 34 34 LEU N N 15 0.05442 0.0019 4.1 1.0 . . . . . 5154 1 25 . 1 1 35 35 TYR N N 15 0.06232 0.0024 2.3 0.9 . . . . . 5154 1 26 . 1 1 36 36 GLN N N 15 0.05766 0.0036 3.2 1.0 . . . . . 5154 1 27 . 1 1 38 38 TYR N N 15 0.06259 0.0028 1.9 1.0 . . . . . 5154 1 28 . 1 1 39 39 GLU N N 15 0.07235 0.0027 . . . . . . . 5154 1 29 . 1 1 41 41 LYS N N 15 0.06918 0.0015 . . . . . . . 5154 1 30 . 1 1 42 42 MET N N 15 0.07224 0.0032 . . . . . . . 5154 1 31 . 1 1 43 43 THR N N 15 0.06646 0.0030 . . . . . . . 5154 1 32 . 1 1 44 44 LYS N N 15 0.06634 0.0024 . . . . . . . 5154 1 33 . 1 1 45 45 MET N N 15 0.07126 0.0028 . . . . . . . 5154 1 34 . 1 1 46 46 TYR N N 15 0.06333 0.0024 . . . . . . . 5154 1 35 . 1 1 47 47 LYS N N 15 0.06636 0.0014 . . . . . . . 5154 1 36 . 1 1 48 48 GLY N N 15 0.06276 0.0023 . . . . . . . 5154 1 37 . 1 1 49 49 PHE N N 15 0.07076 0.0027 . . . . . . . 5154 1 38 . 1 1 50 50 GLN N N 15 0.07591 0.0028 . . . . . . . 5154 1 39 . 1 1 51 51 ALA N N 15 0.08111 0.0032 . . . . . . . 5154 1 40 . 1 1 52 52 LEU N N 15 0.08332 0.0026 . . . . . . . 5154 1 41 . 1 1 53 53 GLY N N 15 0.10291 0.0032 . . . . . . . 5154 1 42 . 1 1 55 55 ALA N N 15 0.13078 0.0050 . . . . . . . 5154 1 43 . 1 1 56 56 ALA N N 15 0.15151 0.0058 . . . . . . . 5154 1 44 . 1 1 57 57 ASP N N 15 0.12125 0.0043 . . . . . . . 5154 1 45 . 1 1 58 58 ILE N N 15 0.11494 0.0034 . . . . . . . 5154 1 46 . 1 1 59 59 ARG N N 15 0.07518 0.0032 . . . . . . . 5154 1 47 . 1 1 60 60 PHE N N 15 0.06721 0.0024 . . . . . . . 5154 1 48 . 1 1 61 61 VAL N N 15 0.06486 0.0021 . . . . . . . 5154 1 49 . 1 1 62 62 TYR N N 15 0.06677 0.0030 . . . . . . . 5154 1 50 . 1 1 63 63 THR N N 15 0.06429 0.0028 . . . . . . . 5154 1 51 . 1 1 65 65 ALA N N 15 0.05768 0.0070 3.8 1.1 . . . . . 5154 1 52 . 1 1 70 70 CYS N N 15 0.05157 0.0030 6.2 1.2 . . . . . 5154 1 53 . 1 1 71 71 GLY N N 15 0.06153 0.0053 . . . . . . . 5154 1 54 . 1 1 72 72 TYR N N 15 0.07037 0.0067 . . . . . . . 5154 1 55 . 1 1 73 73 PHE N N 15 0.05115 0.0020 4.9 1.1 . . . . . 5154 1 56 . 1 1 74 74 HIS N N 15 0.05933 0.0021 2.6 1.0 . . . . . 5154 1 57 . 1 1 75 75 ARG N N 15 0.05328 0.0026 5.3 1.2 . . . . . 5154 1 58 . 1 1 76 76 SER N N 15 0.11752 0.0053 . . . . . . . 5154 1 59 . 1 1 78 78 ASN N N 15 0.07459 0.0032 . . . . . . . 5154 1 60 . 1 1 79 79 ARG N N 15 0.06895 0.0035 . . . . . . . 5154 1 61 . 1 1 80 80 SER N N 15 0.07410 0.0040 . . . . . . . 5154 1 62 . 1 1 81 81 GLU N N 15 0.06275 0.0023 . . . . . . . 5154 1 63 . 1 1 82 82 GLU N N 15 0.06572 0.0029 . . . . . . . 5154 1 64 . 1 1 83 83 PHE N N 15 0.06902 0.0030 . . . . . . . 5154 1 65 . 1 1 84 84 LEU N N 15 0.06766 0.0034 . . . . . . . 5154 1 66 . 1 1 85 85 ILE N N 15 0.06903 0.0034 . . . . . . . 5154 1 67 . 1 1 86 86 ALA N N 15 0.06770 0.0028 . . . . . . . 5154 1 68 . 1 1 87 87 GLY N N 15 0.07254 0.0026 . . . . . . . 5154 1 69 . 1 1 89 89 LEU N N 15 0.07638 0.0034 . . . . . . . 5154 1 70 . 1 1 90 90 GLN N N 15 0.07259 0.0037 . . . . . . . 5154 1 71 . 1 1 91 91 ASP N N 15 0.06835 0.0030 . . . . . . . 5154 1 72 . 1 1 92 92 GLY N N 15 0.07175 0.0029 . . . . . . . 5154 1 73 . 1 1 93 93 LEU N N 15 0.06492 0.0034 . . . . . . . 5154 1 74 . 1 1 94 94 LEU N N 15 0.06561 0.0037 . . . . . . . 5154 1 75 . 1 1 95 95 HIS N N 15 0.06557 0.0032 . . . . . . . 5154 1 76 . 1 1 96 96 ILE N N 15 0.05213 0.0048 5.0 1.2 . . . . . 5154 1 77 . 1 1 97 97 THR N N 15 0.05644 0.0030 3.4 1.1 . . . . . 5154 1 78 . 1 1 98 98 THR N N 15 0.06434 0.0050 . . . . . . . 5154 1 79 . 1 1 99 99 CYS N N 15 0.05865 0.0024 0.7 1.0 . . . . . 5154 1 80 . 1 1 100 100 SER N N 15 0.05979 0.0019 0.7 0.9 . . . . . 5154 1 81 . 1 1 101 101 PHE N N 15 0.06777 0.0029 . . . . . . . 5154 1 82 . 1 1 102 102 VAL N N 15 0.07589 0.0021 . . . . . . . 5154 1 83 . 1 1 103 103 ALA N N 15 0.07294 0.0022 . . . . . . . 5154 1 84 . 1 1 105 105 TRP N N 15 0.06325 0.0021 . . . . . . . 5154 1 85 . 1 1 106 106 ASN N N 15 0.06413 0.0030 . . . . . . . 5154 1 86 . 1 1 107 107 SER N N 15 0.06450 0.0025 . . . . . . . 5154 1 87 . 1 1 108 108 LEU N N 15 0.06402 0.0023 . . . . . . . 5154 1 88 . 1 1 109 109 SER N N 15 0.06412 0.0025 . . . . . . . 5154 1 89 . 1 1 110 110 LEU N N 15 0.06717 0.0031 . . . . . . . 5154 1 90 . 1 1 112 112 GLN N N 15 0.06391 0.0024 . . . . . . . 5154 1 91 . 1 1 115 115 GLY N N 15 0.06465 0.0027 . . . . . . . 5154 1 92 . 1 1 116 116 PHE N N 15 0.06565 0.0026 . . . . . . . 5154 1 93 . 1 1 117 117 THR N N 15 0.06433 0.0029 . . . . . . . 5154 1 94 . 1 1 118 118 LYS N N 15 0.06462 0.0028 . . . . . . . 5154 1 95 . 1 1 119 119 THR N N 15 0.06228 0.0023 . . . . . . . 5154 1 96 . 1 1 120 120 TYR N N 15 0.06134 0.0030 0.7 1.0 . . . . . 5154 1 97 . 1 1 121 121 THR N N 15 0.06487 0.0041 . . . . . . . 5154 1 98 . 1 1 122 122 VAL N N 15 0.06561 0.0024 . . . . . . . 5154 1 99 . 1 1 123 123 GLY N N 15 0.07432 0.0023 . . . . . . . 5154 1 100 . 1 1 124 124 CYS N N 15 0.08668 0.0025 . . . . . . . 5154 1 101 . 1 1 125 125 GLU N N 15 0.14615 0.0057 . . . . . . . 5154 1 102 . 1 1 126 126 GLU N N 15 0.31847 0.0124 . . . . . . . 5154 1 stop_ save_ ###################### # Order parameters # ###################### save_S2_parameters_label _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode S2_parameters_label _Order_parameter_list.Entry_ID 5154 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $condition_1 _Order_parameter_list.Tau_e_val_units ps _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 4 'transverse cross-relaxation measurement' 1 $sample_1 . 5154 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 3 3 CYS N N 15 0.775 0.054 1623.2 414.7 . . . . . . . . . . . . . . . . . . . . . 5154 1 2 . 1 1 7 7 HIS N N 15 0.938 0.022 241.0 125.5 . . . . . . . . . . . . . . . . . . . . . 5154 1 3 . 1 1 9 9 GLN N N 15 0.985 0.019 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 4 . 1 1 10 10 THR N N 15 0.983 0.024 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 5 . 1 1 11 11 ALA N N 15 0.872 0.058 5935.6 3501.1 . . . . . . . . . . . . . . . . . . . . . 5154 1 6 . 1 1 13 13 CYS N N 15 0.985 0.021 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 7 . 1 1 14 14 ASN N N 15 0.985 0.023 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 8 . 1 1 15 15 SER N N 15 0.905 0.032 185.3 113.4 . . . . . . . . . . . . . . . . . . . . . 5154 1 9 . 1 1 17 17 LEU N N 15 0.984 0.023 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 10 . 1 1 18 18 VAL N N 15 0.975 0.026 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 11 . 1 1 19 19 ILE N N 15 0.921 0.040 3487.0 3329.0 . . . . . . . . . . . . . . . . . . . . . 5154 1 12 . 1 1 20 20 ARG N N 15 0.984 0.024 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 13 . 1 1 21 21 ALA N N 15 0.899 0.054 4365.5 3429.6 . . . . . . . . . . . . . . . . . . . . . 5154 1 14 . 1 1 23 23 PHE N N 15 0.919 0.035 1621.0 1508.1 . . . . . . . . . . . . . . . . . . . . . 5154 1 15 . 1 1 24 24 VAL N N 15 0.916 0.036 2922.3 2731.2 . . . . . . . . . . . . . . . . . . . . . 5154 1 16 . 1 1 25 25 GLY N N 15 0.548 0.053 3460.0 975.7 . . . . . . . . . . . . . . . . . . . . . 5154 1 17 . 1 1 26 26 THR N N 15 0.750 0.045 1343.7 300.4 . . . . . . . . . . . . . . . . . . . . . 5154 1 18 . 1 1 28 28 GLU N N 15 0.941 0.028 136.4 114.0 . . . . . . . . . . . . . . . . . . . . . 5154 1 19 . 1 1 29 29 VAL N N 15 0.878 0.038 137.6 78.9 . . . . . . . . . . . . . . . . . . . . . 5154 1 20 . 1 1 30 30 ASN N N 15 0.941 0.033 193.4 142.8 . . . . . . . . . . . . . . . . . . . . . 5154 1 21 . 1 1 31 31 GLN N N 15 0.874 0.035 266.7 120.8 . . . . . . . . . . . . . . . . . . . . . 5154 1 22 . 1 1 32 32 THR N N 15 0.922 0.037 214.1 132.4 . . . . . . . . . . . . . . . . . . . . . 5154 1 23 . 1 1 33 33 THR N N 15 0.868 0.047 178.4 103.6 . . . . . . . . . . . . . . . . . . . . . 5154 1 24 . 1 1 34 34 LEU N N 15 0.933 0.035 212.2 139.6 . . . . . . . . . . . . . . . . . . . . . 5154 1 25 . 1 1 35 35 TYR N N 15 0.935 0.034 225.8 139.4 . . . . . . . . . . . . . . . . . . . . . 5154 1 26 . 1 1 36 36 GLN N N 15 0.953 0.023 246.9 144.5 . . . . . . . . . . . . . . . . . . . . . 5154 1 27 . 1 1 38 38 TYR N N 15 0.927 0.035 204.3 131.9 . . . . . . . . . . . . . . . . . . . . . 5154 1 28 . 1 1 39 39 GLU N N 15 0.930 0.030 81.4 87.2 . . . . . . . . . . . . . . . . . . . . . 5154 1 29 . 1 1 41 41 LYS N N 15 0.984 0.024 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 30 . 1 1 42 42 MET N N 15 0.951 0.022 265.1 145.3 . . . . . . . . . . . . . . . . . . . . . 5154 1 31 . 1 1 43 43 THR N N 15 0.984 0.023 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 32 . 1 1 44 44 LYS N N 15 0.983 0.026 20.5 57.6 . . . . . . . . . . . . . . . . . . . . . 5154 1 33 . 1 1 45 45 MET N N 15 0.943 0.023 227.9 130.1 . . . . . . . . . . . . . . . . . . . . . 5154 1 34 . 1 1 46 46 TYR N N 15 0.987 0.018 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 35 . 1 1 47 47 LYS N N 15 0.963 0.029 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 36 . 1 1 48 48 GLY N N 15 0.984 0.025 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 37 . 1 1 49 49 PHE N N 15 0.886 0.034 1358.7 914.5 . . . . . . . . . . . . . . . . . . . . . 5154 1 38 . 1 1 50 50 GLN N N 15 0.812 0.041 1739.3 554.9 . . . . . . . . . . . . . . . . . . . . . 5154 1 39 . 1 1 51 51 ALA N N 15 0.822 0.029 1235.3 232.8 . . . . . . . . . . . . . . . . . . . . . 5154 1 40 . 1 1 52 52 LEU N N 15 0.813 0.028 979.3 175.8 . . . . . . . . . . . . . . . . . . . . . 5154 1 41 . 1 1 53 53 GLY N N 15 0.597 0.040 1708.3 211.0 . . . . . . . . . . . . . . . . . . . . . 5154 1 42 . 1 1 55 55 ALA N N 15 0.443 0.031 1531.2 124.7 . . . . . . . . . . . . . . . . . . . . . 5154 1 43 . 1 1 56 56 ALA N N 15 0.368 0.027 1365.9 84.1 . . . . . . . . . . . . . . . . . . . . . 5154 1 44 . 1 1 57 57 ASP N N 15 0.516 0.030 1261.5 105.0 . . . . . . . . . . . . . . . . . . . . . 5154 1 45 . 1 1 58 58 ILE N N 15 0.554 0.032 1174.2 118.5 . . . . . . . . . . . . . . . . . . . . . 5154 1 46 . 1 1 59 59 ARG N N 15 0.926 0.025 1297.4 1290.3 . . . . . . . . . . . . . . . . . . . . . 5154 1 47 . 1 1 60 60 PHE N N 15 0.985 0.022 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 48 . 1 1 61 61 VAL N N 15 0.986 0.020 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 49 . 1 1 62 62 TYR N N 15 0.956 0.029 1431.8 2328.0 . . . . . . . . . . . . . . . . . . . . . 5154 1 50 . 1 1 63 63 THR N N 15 0.986 0.019 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 51 . 1 1 65 65 ALA N N 15 0.905 0.043 180.5 123.9 . . . . . . . . . . . . . . . . . . . . . 5154 1 52 . 1 1 70 70 CYS N N 15 0.868 0.050 168.8 105.0 . . . . . . . . . . . . . . . . . . . . . 5154 1 53 . 1 1 71 71 GLY N N 15 0.980 0.029 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 54 . 1 1 72 72 TYR N N 15 0.898 0.047 2789.0 2471.1 . . . . . . . . . . . . . . . . . . . . . 5154 1 55 . 1 1 73 73 PHE N N 15 0.978 0.033 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 56 . 1 1 74 74 HIS N N 15 0.976 0.034 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 57 . 1 1 75 75 ARG N N 15 0.906 0.055 192.5 136.3 . . . . . . . . . . . . . . . . . . . . . 5154 1 58 . 1 1 76 76 SER N N 15 0.526 0.035 1108.8 137.6 . . . . . . . . . . . . . . . . . . . . . 5154 1 59 . 1 1 78 78 ASN N N 15 0.830 0.038 1352.5 352.4 . . . . . . . . . . . . . . . . . . . . . 5154 1 60 . 1 1 79 79 ARG N N 15 0.870 0.038 1495.1 553.1 . . . . . . . . . . . . . . . . . . . . . 5154 1 61 . 1 1 80 80 SER N N 15 0.816 0.060 3136.9 2104.5 . . . . . . . . . . . . . . . . . . . . . 5154 1 62 . 1 1 81 81 GLU N N 15 0.939 0.029 1221.0 1542.6 . . . . . . . . . . . . . . . . . . . . . 5154 1 63 . 1 1 82 82 GLU N N 15 0.984 0.023 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 64 . 1 1 83 83 PHE N N 15 0.987 0.019 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 65 . 1 1 84 84 LEU N N 15 0.923 0.043 4664.8 3712.7 . . . . . . . . . . . . . . . . . . . . . 5154 1 66 . 1 1 85 85 ILE N N 15 0.986 0.021 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 67 . 1 1 86 86 ALA N N 15 0.892 0.056 2625.0 2275.8 . . . . . . . . . . . . . . . . . . . . . 5154 1 68 . 1 1 87 87 GLY N N 15 0.954 0.026 1419.3 2284.2 . . . . . . . . . . . . . . . . . . . . . 5154 1 69 . 1 1 89 89 LEU N N 15 0.818 0.047 2236.3 2415.6 . . . . . . . . . . . . . . . . . . . . . 5154 1 70 . 1 1 90 90 GLN N N 15 0.912 0.031 2127.4 1882.1 . . . . . . . . . . . . . . . . . . . . . 5154 1 71 . 1 1 91 91 ASP N N 15 0.933 0.025 244.1 126.2 . . . . . . . . . . . . . . . . . . . . . 5154 1 72 . 1 1 92 92 GLY N N 15 0.954 0.026 106.6 111.4 . . . . . . . . . . . . . . . . . . . . . 5154 1 73 . 1 1 93 93 LEU N N 15 0.900 0.040 2500.2 2199.2 . . . . . . . . . . . . . . . . . . . . . 5154 1 74 . 1 1 94 94 LEU N N 15 0.903 0.042 2692.3 2486.1 . . . . . . . . . . . . . . . . . . . . . 5154 1 75 . 1 1 95 95 HIS N N 15 0.929 0.049 4650.9 4072.5 . . . . . . . . . . . . . . . . . . . . . 5154 1 76 . 1 1 96 96 ILE N N 15 0.964 0.049 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 77 . 1 1 97 97 THR N N 15 0.973 0.041 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 78 . 1 1 98 98 THR N N 15 0.871 0.071 5180.9 3508.7 . . . . . . . . . . . . . . . . . . . . . 5154 1 79 . 1 1 99 99 CYS N N 15 0.959 0.055 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 80 . 1 1 100 100 SER N N 15 0.968 0.048 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 81 . 1 1 101 101 PHE N N 15 0.989 0.016 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 82 . 1 1 102 102 VAL N N 15 0.867 0.012 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 83 . 1 1 103 103 ALA N N 15 0.926 0.038 3172.4 3171.7 . . . . . . . . . . . . . . . . . . . . . 5154 1 84 . 1 1 105 105 TRP N N 15 0.987 0.019 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 85 . 1 1 106 106 ASN N N 15 0.984 0.022 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 86 . 1 1 107 107 SER N N 15 0.980 0.028 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 87 . 1 1 108 108 LEU N N 15 0.898 0.056 4056.6 3333.5 . . . . . . . . . . . . . . . . . . . . . 5154 1 88 . 1 1 109 109 SER N N 15 0.911 0.040 2679.9 2541.7 . . . . . . . . . . . . . . . . . . . . . 5154 1 89 . 1 1 110 110 LEU N N 15 0.891 0.060 4195.8 3385.9 . . . . . . . . . . . . . . . . . . . . . 5154 1 90 . 1 1 112 112 GLN N N 15 0.904 0.059 5130.1 3773.9 . . . . . . . . . . . . . . . . . . . . . 5154 1 91 . 1 1 115 115 GLY N N 15 0.900 0.050 2998.3 2670.7 . . . . . . . . . . . . . . . . . . . . . 5154 1 92 . 1 1 116 116 PHE N N 15 0.864 0.065 3723.5 2818.0 . . . . . . . . . . . . . . . . . . . . . 5154 1 93 . 1 1 117 117 THR N N 15 0.981 0.027 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 94 . 1 1 118 118 LYS N N 15 0.908 0.047 2570.6 2573.2 . . . . . . . . . . . . . . . . . . . . . 5154 1 95 . 1 1 119 119 THR N N 15 0.885 0.053 3037.4 2713.7 . . . . . . . . . . . . . . . . . . . . . 5154 1 96 . 1 1 120 120 TYR N N 15 0.962 0.051 . . . . . . . . . . . . . . . . . . . . . . . 5154 1 97 . 1 1 121 121 THR N N 15 0.898 0.047 2641.3 2391.5 . . . . . . . . . . . . . . . . . . . . . 5154 1 98 . 1 1 122 122 VAL N N 15 0.884 0.029 1930.9 1131.3 . . . . . . . . . . . . . . . . . . . . . 5154 1 99 . 1 1 123 123 GLY N N 15 0.889 0.023 1020.4 235.9 . . . . . . . . . . . . . . . . . . . . . 5154 1 100 . 1 1 124 124 CYS N N 15 0.755 0.041 1153.9 210.3 . . . . . . . . . . . . . . . . . . . . . 5154 1 101 . 1 1 125 125 GLU N N 15 0.356 0.027 1859.6 130.4 . . . . . . . . . . . . . . . . . . . . . 5154 1 102 . 1 1 126 126 GLU N N 15 0.125 0.013 1019.6 31.7 . . . . . . . . . . . . . . . . . . . . . 5154 1 stop_ save_