data_15986 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15986 _Entry.Title ; Chemical Shift Assignments of the Fibronectin 8-9FnI Domain Pair in Complex with a Type-I Collagen Peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-10-15 _Entry.Accession_date 2008-10-15 _Entry.Last_release_date 2015-07-23 _Entry.Original_release_date 2015-07-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.0.8.125 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone chemical shift assignments of the fibronectin 8-9FnI domain pair in complex with a type-I collagen peptide' _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 Michele Erat . C. . 15986 2 Ioannis Vakonakis . . . 15986 3 Iain Campbell . D. . 15986 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15986 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 174 15986 '15N chemical shifts' 86 15986 '1H chemical shifts' 86 15986 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 . . 2009-03-20 2008-10-15 update BMRB 'update entry citation' 15986 1 . . 2009-02-18 2008-10-15 original author 'original release' 15986 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15447 '8F19F1 module pair from Fibronectin' 15986 PDB 3EJH 'Crystal Structure of the Fibronectin 8-9FnI Domain Pair in Complex with a Type-I Collagen Peptide' 15986 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15986 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19251642 _Citation.Full_citation . _Citation.Title ; Identification and structural analysis of type-I collagen sites in complex with fibronectin fragments ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci., U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 106 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4195 _Citation.Page_last 4200 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Michele Erat . C. . 15986 1 2 David Slatte . A. . 15986 1 3 Edward Lowe . D. . 15986 1 4 Christopher Millard . J. . 15986 1 5 Richard Farndale . W. . 15986 1 6 Iain Campbell . D. . 15986 1 7 Ioannis Vakonakis . . . 15986 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID complex 15986 1 'extracellular matrix' 15986 1 'fibronectin-collagen interaction' 15986 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15986 _Assembly.ID 1 _Assembly.Name '89FnI-collagen complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 13462.8 _Assembly.Enzyme_commission_number . _Assembly.Details ; complex between the module pair 8-9FnI of fibronectin and a 23 aminoacid long peptide C-terminal of the collagenase cleavage site in the collagen I alpha1 chain ; _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 89FnI 1 $89FnI A . yes native no no 1 'collagen binding protein' '89FnI-collagen binding occurs in slow exchange, assignments reported for bound state' 15986 1 2 'collagen peptide' 2 $collagen_peptide B . no native no no 2 'collagen ligand' '89FnI-collagen binding occurs in slow exchange, assignments reported for bound state' 15986 1 3 NAG 3 $entity_NAG C . no native no no 3 glycosylation 'Covalently linked to N542 of 89FnI' 15986 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 3 3 HG . 518 CYS HG 15986 1 2 . 1 1 CYS 30 30 HG . 545 CYS HG 15986 1 3 . 1 1 CYS 28 28 HG . 543 CYS HG 15986 1 4 . 1 1 CYS 40 40 HG . 555 CYS HG 15986 1 5 . 1 1 CYS 46 46 HG . 561 CYS HG 15986 1 6 . 1 1 CYS 74 74 HG . 589 CYS HG 15986 1 7 . 1 1 CYS 72 72 HG . 587 CYS HG 15986 1 8 . 1 1 CYS 84 84 HG . 599 CYS HG 15986 1 9 . 1 1 ASN 27 27 HD21 . 542 ASN HD21 15986 1 10 . 3 3 NAG 1 1 H1 . 1 NAG H1 15986 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 3EJH . . X-ray 2.1 'Crystal structure of the complex for which the chemical shift assignments are deposited here' . 15986 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Slow exchange' 15986 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Cell adhesion' 15986 1 'Cell migration' 15986 1 'Matrix structure' 15986 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_89FnI _Entity.Sf_category entity _Entity.Sf_framecode 89FnI _Entity.Entry_ID 15986 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 89FnI _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 ; DQCIVDDITYNVQDTFHKKH EEGHMLNCTCFGQGRGRWKC DPVDQCQDSETGTFYQIGDS WEKYVHGVRYQCYCYGRGIG EWHCQPLQTYPSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'N542 is glycosylated with a single N-Acetylglucosamine (NAG) residue' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment '8-9 FnI domains' _Entity.Mutation 'N528Q, R534K' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10829.9 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 yes BMRB 15447 . 8-9FnI . . . . . . . . . . . . . . 15986 1 2 yes PDB 3EJH . 8-9FnI . . . . . . . . . . . . . . 15986 1 3 yes UNP P02751 . FN . . . . . . . . . . . . . . 15986 1 4 no BMRB 15447 . 8F19F1 . . . . . 94.62 88 98.86 98.86 4.27e-57 . . . . 15986 1 5 no PDB 3EJH . "Crystal Structure Of The Fibronectin 8-9fni Domain Pair In Complex With A Type-I Collagen Peptide" . . . . . 100.00 93 100.00 100.00 1.12e-61 . . . . 15986 1 6 no PDB 3GXE . "Complex Of A Low Affinity Collagen Site With The Fibronectin 8-9fni Domain Pair" . . . . . 100.00 93 100.00 100.00 1.12e-61 . . . . 15986 1 7 no PDB 3M7P . "Fibronectin Fragment" . . . . . 95.70 308 97.75 98.88 1.14e-55 . . . . 15986 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cell adhesion' 15986 1 'collagen binding' 15986 1 development 15986 1 'matrix protein' 15986 1 'motogenic activity' 15986 1 'structural protein' 15986 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 1 516 ASP . 15986 1 2 517 GLN . 15986 1 3 518 CYS . 15986 1 4 519 ILE . 15986 1 5 520 VAL . 15986 1 6 521 ASP . 15986 1 7 522 ASP . 15986 1 8 523 ILE . 15986 1 9 524 THR . 15986 1 10 525 TYR . 15986 1 11 526 ASN . 15986 1 12 527 VAL . 15986 1 13 528 GLN . 15986 1 14 529 ASP . 15986 1 15 530 THR . 15986 1 16 531 PHE . 15986 1 17 532 HIS . 15986 1 18 533 LYS . 15986 1 19 534 LYS . 15986 1 20 535 HIS . 15986 1 21 536 GLU . 15986 1 22 537 GLU . 15986 1 23 538 GLY . 15986 1 24 539 HIS . 15986 1 25 540 MET . 15986 1 26 541 LEU . 15986 1 27 542 ASN . 15986 1 28 543 CYS . 15986 1 29 544 THR . 15986 1 30 545 CYS . 15986 1 31 546 PHE . 15986 1 32 547 GLY . 15986 1 33 548 GLN . 15986 1 34 549 GLY . 15986 1 35 550 ARG . 15986 1 36 551 GLY . 15986 1 37 552 ARG . 15986 1 38 553 TRP . 15986 1 39 554 LYS . 15986 1 40 555 CYS . 15986 1 41 556 ASP . 15986 1 42 557 PRO . 15986 1 43 558 VAL . 15986 1 44 559 ASP . 15986 1 45 560 GLN . 15986 1 46 561 CYS . 15986 1 47 562 GLN . 15986 1 48 563 ASP . 15986 1 49 564 SER . 15986 1 50 565 GLU . 15986 1 51 566 THR . 15986 1 52 567 GLY . 15986 1 53 568 THR . 15986 1 54 569 PHE . 15986 1 55 570 TYR . 15986 1 56 571 GLN . 15986 1 57 572 ILE . 15986 1 58 573 GLY . 15986 1 59 574 ASP . 15986 1 60 575 SER . 15986 1 61 576 TRP . 15986 1 62 577 GLU . 15986 1 63 578 LYS . 15986 1 64 579 TYR . 15986 1 65 580 VAL . 15986 1 66 581 HIS . 15986 1 67 582 GLY . 15986 1 68 583 VAL . 15986 1 69 584 ARG . 15986 1 70 585 TYR . 15986 1 71 586 GLN . 15986 1 72 587 CYS . 15986 1 73 588 TYR . 15986 1 74 589 CYS . 15986 1 75 590 TYR . 15986 1 76 591 GLY . 15986 1 77 592 ARG . 15986 1 78 593 GLY . 15986 1 79 594 ILE . 15986 1 80 595 GLY . 15986 1 81 596 GLU . 15986 1 82 597 TRP . 15986 1 83 598 HIS . 15986 1 84 599 CYS . 15986 1 85 600 GLN . 15986 1 86 601 PRO . 15986 1 87 602 LEU . 15986 1 88 603 GLN . 15986 1 89 604 THR . 15986 1 90 605 TYR . 15986 1 91 606 PRO . 15986 1 92 607 SER . 15986 1 93 608 SER . 15986 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 . ASP 1 1 15986 1 . GLN 2 2 15986 1 . CYS 3 3 15986 1 . ILE 4 4 15986 1 . VAL 5 5 15986 1 . ASP 6 6 15986 1 . ASP 7 7 15986 1 . ILE 8 8 15986 1 . THR 9 9 15986 1 . TYR 10 10 15986 1 . ASN 11 11 15986 1 . VAL 12 12 15986 1 . GLN 13 13 15986 1 . ASP 14 14 15986 1 . THR 15 15 15986 1 . PHE 16 16 15986 1 . HIS 17 17 15986 1 . LYS 18 18 15986 1 . LYS 19 19 15986 1 . HIS 20 20 15986 1 . GLU 21 21 15986 1 . GLU 22 22 15986 1 . GLY 23 23 15986 1 . HIS 24 24 15986 1 . MET 25 25 15986 1 . LEU 26 26 15986 1 . ASN 27 27 15986 1 . CYS 28 28 15986 1 . THR 29 29 15986 1 . CYS 30 30 15986 1 . PHE 31 31 15986 1 . GLY 32 32 15986 1 . GLN 33 33 15986 1 . GLY 34 34 15986 1 . ARG 35 35 15986 1 . GLY 36 36 15986 1 . ARG 37 37 15986 1 . TRP 38 38 15986 1 . LYS 39 39 15986 1 . CYS 40 40 15986 1 . ASP 41 41 15986 1 . PRO 42 42 15986 1 . VAL 43 43 15986 1 . ASP 44 44 15986 1 . GLN 45 45 15986 1 . CYS 46 46 15986 1 . GLN 47 47 15986 1 . ASP 48 48 15986 1 . SER 49 49 15986 1 . GLU 50 50 15986 1 . THR 51 51 15986 1 . GLY 52 52 15986 1 . THR 53 53 15986 1 . PHE 54 54 15986 1 . TYR 55 55 15986 1 . GLN 56 56 15986 1 . ILE 57 57 15986 1 . GLY 58 58 15986 1 . ASP 59 59 15986 1 . SER 60 60 15986 1 . TRP 61 61 15986 1 . GLU 62 62 15986 1 . LYS 63 63 15986 1 . TYR 64 64 15986 1 . VAL 65 65 15986 1 . HIS 66 66 15986 1 . GLY 67 67 15986 1 . VAL 68 68 15986 1 . ARG 69 69 15986 1 . TYR 70 70 15986 1 . GLN 71 71 15986 1 . CYS 72 72 15986 1 . TYR 73 73 15986 1 . CYS 74 74 15986 1 . TYR 75 75 15986 1 . GLY 76 76 15986 1 . ARG 77 77 15986 1 . GLY 78 78 15986 1 . ILE 79 79 15986 1 . GLY 80 80 15986 1 . GLU 81 81 15986 1 . TRP 82 82 15986 1 . HIS 83 83 15986 1 . CYS 84 84 15986 1 . GLN 85 85 15986 1 . PRO 86 86 15986 1 . LEU 87 87 15986 1 . GLN 88 88 15986 1 . THR 89 89 15986 1 . TYR 90 90 15986 1 . PRO 91 91 15986 1 . SER 92 92 15986 1 . SER 93 93 15986 1 stop_ save_ save_collagen_peptide _Entity.Sf_category entity _Entity.Sf_framecode collagen_peptide _Entity.Entry_ID 15986 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name collagen_peptide _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 ; IAGQRGVVGLXGQRGERGFX GLX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; a 23 aminoacid long peptide of the sequence C-terminal to the collagenase cleavage site in collagen I alpha1 chain, O is 4-hydroxyproline ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'collagen peptide C-terminal of the collagenase cleavage site' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2366.69 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes PDB 3EJH . 'collagen peptide' . . . . . . . . . . . . . . 15986 2 2 yes UNP P02452 . a1(I) . . . . . . . . . . . . . . 15986 2 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cell migration' 15986 2 'collagen cleavage' 15986 2 development 15986 2 'matrix protein' 15986 2 'structural protein' 15986 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 . ILE . 15986 2 2 . ALA . 15986 2 3 . GLY . 15986 2 4 . GLN . 15986 2 5 . ARG . 15986 2 6 . GLY . 15986 2 7 . VAL . 15986 2 8 . VAL . 15986 2 9 . GLY . 15986 2 10 . LEU . 15986 2 11 . HYP . 15986 2 12 . GLY . 15986 2 13 . GLN . 15986 2 14 . ARG . 15986 2 15 . GLY . 15986 2 16 . GLU . 15986 2 17 . ARG . 15986 2 18 . GLY . 15986 2 19 . PHE . 15986 2 20 . HYP . 15986 2 21 . GLY . 15986 2 22 . LEU . 15986 2 23 . HYP . 15986 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 . ILE 1 1 15986 2 . ALA 2 2 15986 2 . GLY 3 3 15986 2 . GLN 4 4 15986 2 . ARG 5 5 15986 2 . GLY 6 6 15986 2 . VAL 7 7 15986 2 . VAL 8 8 15986 2 . GLY 9 9 15986 2 . LEU 10 10 15986 2 . HYP 11 11 15986 2 . GLY 12 12 15986 2 . GLN 13 13 15986 2 . ARG 14 14 15986 2 . GLY 15 15 15986 2 . GLU 16 16 15986 2 . ARG 17 17 15986 2 . GLY 18 18 15986 2 . PHE 19 19 15986 2 . HYP 20 20 15986 2 . GLY 21 21 15986 2 . LEU 22 22 15986 2 . HYP 23 23 15986 2 stop_ save_ save_entity_NAG _Entity.Sf_category entity _Entity.Sf_framecode entity_NAG _Entity.Entry_ID 15986 _Entity.ID 3 _Entity.BMRB_code NAG _Entity.Name N-ACETYL-D-GLUCOSAMINE _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 NAG _Entity.Nonpolymer_comp_label $chem_comp_NAG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 221.208 _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 N-ACETYL-D-GLUCOSAMINE BMRB 15986 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N-ACETYL-D-GLUCOSAMINE BMRB 15986 3 NAG 'Three letter code' 15986 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 NAG $chem_comp_NAG 15986 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 NAG C1 15986 3 2 1 NAG C2 15986 3 3 1 NAG C3 15986 3 4 1 NAG C4 15986 3 5 1 NAG C5 15986 3 6 1 NAG C6 15986 3 7 1 NAG C7 15986 3 8 1 NAG C8 15986 3 9 1 NAG H1 15986 3 10 1 NAG H2 15986 3 11 1 NAG H3 15986 3 12 1 NAG H4 15986 3 13 1 NAG H5 15986 3 14 1 NAG H61 15986 3 15 1 NAG H62 15986 3 16 1 NAG H81 15986 3 17 1 NAG H82 15986 3 18 1 NAG H83 15986 3 19 1 NAG HN2 15986 3 20 1 NAG HO1 15986 3 21 1 NAG HO3 15986 3 22 1 NAG HO4 15986 3 23 1 NAG HO6 15986 3 24 1 NAG N2 15986 3 25 1 NAG O1 15986 3 26 1 NAG O3 15986 3 27 1 NAG O4 15986 3 28 1 NAG O5 15986 3 29 1 NAG O6 15986 3 30 1 NAG O7 15986 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 15986 _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 $89FnI . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . FN1 . 15986 1 2 2 $collagen_peptide . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . COL1A1 . 15986 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 15986 _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 $89FnI . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris X-33 . . 'not applicable' . . 'Genomic integration' . . 'Integrated in the AOX1 locus' 15986 1 2 2 $collagen_peptide . 'chemical synthesis' . . . . . . . . . plasmid . . . . . . 15986 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 15986 _Chem_comp.ID HYP _Chem_comp.Provenance PDB _Chem_comp.Name 4-HYDROXYPROLINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HYP _Chem_comp.PDB_code HYP _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 P _Chem_comp.Three_letter_code HYP _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 _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 PRO _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 HYDROXYPROLINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _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 C1C(CNC1C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 15986 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15986 HYP InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 InChI InChI 1.03 15986 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 15986 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 15986 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 15986 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 15986 HYP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15986 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 15986 HYP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 1 . 15986 HYP CA CA CA CA . C . . S 0 . . . 1 no no . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 15986 HYP C C C C . C . . N 0 . . . 1 no no . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 15986 HYP O O O O . O . . N 0 . . . 1 no no . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 15986 HYP CB CB CB CB . C . . N 0 . . . 1 no no . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 15986 HYP CG CG CG CG . C . . R 0 . . . 1 no no . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 15986 HYP CD CD CD CD . C . . N 0 . . . 1 no no . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 15986 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 no no . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 15986 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 15986 HYP H H H H . H . . N 0 . . . 1 no yes . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 15986 HYP HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 15986 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 15986 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 15986 HYP HG HG HG HG . H . . N 0 . . . 1 no no . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 15986 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 no no . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 15986 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 no no . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 15986 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 no no . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 15986 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 15986 HYP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 15986 HYP 2 . SING N CD no N 2 . 15986 HYP 3 . SING N H no N 3 . 15986 HYP 4 . SING CA C no N 4 . 15986 HYP 5 . SING CA CB no N 5 . 15986 HYP 6 . SING CA HA no N 6 . 15986 HYP 7 . DOUB C O no N 7 . 15986 HYP 8 . SING C OXT no N 8 . 15986 HYP 9 . SING CB CG no N 9 . 15986 HYP 10 . SING CB HB2 no N 10 . 15986 HYP 11 . SING CB HB3 no N 11 . 15986 HYP 12 . SING CG CD no N 12 . 15986 HYP 13 . SING CG OD1 no N 13 . 15986 HYP 14 . SING CG HG no N 14 . 15986 HYP 15 . SING CD HD22 no N 15 . 15986 HYP 16 . SING CD HD23 no N 16 . 15986 HYP 17 . SING OD1 HD1 no N 17 . 15986 HYP 18 . SING OXT HXT no N 18 . 15986 HYP stop_ save_ save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 15986 _Chem_comp.ID NAG _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code NAG _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-27 _Chem_comp.Modified_date 2012-11-27 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 15 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 8PCH _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 CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.6 15986 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 15986 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 15986 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 15986 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 15986 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 15986 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 15986 NAG 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 2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 15986 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 15986 NAG 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 C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 15986 NAG C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 15986 NAG C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 15986 NAG C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 15986 NAG C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 15986 NAG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 15986 NAG C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 15986 NAG C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 15986 NAG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 15986 NAG O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 15986 NAG O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 15986 NAG O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 15986 NAG O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 15986 NAG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 15986 NAG O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 15986 NAG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 8.477 . 28.257 . 26.481 . 0.133 1.040 -1.509 16 . 15986 NAG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 5.888 . 29.146 . 27.803 . 0.879 -0.163 1.197 17 . 15986 NAG H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 8.729 . 29.321 . 28.892 . -0.174 -1.478 -1.350 18 . 15986 NAG H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 6.544 . 27.403 . 29.831 . -1.483 -1.091 1.382 19 . 15986 NAG H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 8.971 . 26.674 . 28.128 . -2.123 0.154 -1.332 20 . 15986 NAG H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 7.816 . 24.492 . 27.961 . -4.088 -0.333 0.157 21 . 15986 NAG H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 8.232 . 24.910 . 29.657 . -3.320 0.645 1.431 22 . 15986 NAG H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 15986 NAG H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 15986 NAG H83 H83 H83 H83 . H . . N 0 . . . 1 no no . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 15986 NAG HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 15986 NAG HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 15986 NAG HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 15986 NAG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no yes . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 15986 NAG HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 15986 NAG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 15986 NAG 2 . SING C1 O1 no N 2 . 15986 NAG 3 . SING C1 O5 no N 3 . 15986 NAG 4 . SING C1 H1 no N 4 . 15986 NAG 5 . SING C2 C3 no N 5 . 15986 NAG 6 . SING C2 N2 no N 6 . 15986 NAG 7 . SING C2 H2 no N 7 . 15986 NAG 8 . SING C3 C4 no N 8 . 15986 NAG 9 . SING C3 O3 no N 9 . 15986 NAG 10 . SING C3 H3 no N 10 . 15986 NAG 11 . SING C4 C5 no N 11 . 15986 NAG 12 . SING C4 O4 no N 12 . 15986 NAG 13 . SING C4 H4 no N 13 . 15986 NAG 14 . SING C5 C6 no N 14 . 15986 NAG 15 . SING C5 O5 no N 15 . 15986 NAG 16 . SING C5 H5 no N 16 . 15986 NAG 17 . SING C6 O6 no N 17 . 15986 NAG 18 . SING C6 H61 no N 18 . 15986 NAG 19 . SING C6 H62 no N 19 . 15986 NAG 20 . SING C7 C8 no N 20 . 15986 NAG 21 . SING C7 N2 no N 21 . 15986 NAG 22 . DOUB C7 O7 no N 22 . 15986 NAG 23 . SING C8 H81 no N 23 . 15986 NAG 24 . SING C8 H82 no N 24 . 15986 NAG 25 . SING C8 H83 no N 25 . 15986 NAG 26 . SING N2 HN2 no N 26 . 15986 NAG 27 . SING O1 HO1 no N 27 . 15986 NAG 28 . SING O3 HO3 no N 28 . 15986 NAG 29 . SING O4 HO4 no N 29 . 15986 NAG 30 . SING O6 HO6 no N 30 . 15986 NAG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15986 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '89FnI in a 1:1 complex with collagen peptide' _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 89FnI '[U-100% 13C; U-100% 15N]' . . 1 $89FnI . . 1.4 . . mM . . . . 15986 1 2 'collagen peptide' 'natural abundance' . . 2 $collagen_peptide . . 1.5 . . mM . . . . 15986 1 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15986 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 15986 1 5 D2O [U-2H] . . . . . . 5 . . % . . . . 15986 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15986 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15986 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '89FnI in a 1:1 complex with collagen peptide' _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 89FnI [U-15N] . . 1 $89FnI . . 1.1 . . mM . . . . 15986 2 2 'collagen peptide' 'natural abundance' . . 2 $collagen_peptide . . 1.2 . . mM . . . . 15986 2 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15986 2 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 15986 2 5 D2O [U-2H] . . . . . . 5 . . % . . . . 15986 2 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15986 2 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 15986 _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' 0.255 . M 15986 1 pH 7.2 . pH 15986 1 pressure 1 . atm 15986 1 temperature 298 . K 15986 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15986 _Software.ID 1 _Software.Name NMRPipe _Software.Version '2.4 Rev 2006.095.11.35' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15986 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15986 1 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 15986 _Software.ID 2 _Software.Name PIPP _Software.Version 4.3.7 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 15986 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15986 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15986 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15986 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15986 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15986 _Software.ID 4 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15986 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15986 4 stop_ save_ save_Omega_Spectrometer_Operating_Software _Software.Sf_category software _Software.Sf_framecode Omega_Spectrometer_Operating_Software _Software.Entry_ID 15986 _Software.ID 5 _Software.Name 'Omega Spectrometer Operating Software' _Software.Version 'Beta 6.03b2' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID GE/Bruker . . 15986 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15986 5 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 15986 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Oxford supercon magnets, home built consoles controlled by GE omega computers' _NMR_spectrometer.Manufacturer 'home built' _NMR_spectrometer.Model OMEGA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15986 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Oxford supercon magnets, home built consoles controlled by GE omega computers' _NMR_spectrometer.Manufacturer 'home built' _NMR_spectrometer.Model OMEGA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 15986 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'Oxford supercon magnets, Bruker console' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 15986 _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 'home built' OMEGA . 950 'Oxford supercon magnets, home built consoles controlled by GE omega computers' . . 15986 1 2 spectrometer_2 'home built' OMEGA . 600 'Oxford supercon magnets, home built consoles controlled by GE omega computers' . . 15986 1 3 spectrometer_3 Bruker Avance . 500 'Oxford supercon magnets, Bruker console' . . 15986 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 15986 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15986 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15986 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 15986 1 4 '3D CBCANH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 15986 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15986 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 15986 _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 . . . . . . . . . 15986 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15986 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15986 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 15986 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 'Digital resolution' _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' . . . 15986 1 2 '3D HNCA' . . . 15986 1 3 '3D CBCA(CO)NH' . . . 15986 1 4 '3D CBCANH' . . . 15986 1 5 '3D 1H-15N NOESY' . . . 15986 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $PIPP . . 15986 1 4 $SPARKY . . 15986 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 ASP CA C 13 53.43 0.2 . 1 . . . . 516 ASP CA . 15986 1 2 . 1 1 1 1 ASP CB C 13 42.45 0.2 . 1 . . . . 516 ASP CB . 15986 1 3 . 1 1 2 2 GLN H H 1 8.496 0.01 . 1 . . . . 517 GLN HN . 15986 1 4 . 1 1 2 2 GLN CA C 13 55.36 0.2 . 1 . . . . 517 GLN CA . 15986 1 5 . 1 1 2 2 GLN CB C 13 32.48 0.2 . 1 . . . . 517 GLN CB . 15986 1 6 . 1 1 2 2 GLN N N 15 117.59 0.1 . 1 . . . . 517 GLN N . 15986 1 7 . 1 1 3 3 CYS H H 1 8.922 0.01 . 1 . . . . 518 CYS HN . 15986 1 8 . 1 1 3 3 CYS CA C 13 55.77 0.2 . 1 . . . . 518 CYS CA . 15986 1 9 . 1 1 3 3 CYS CB C 13 43.76 0.2 . 1 . . . . 518 CYS CB . 15986 1 10 . 1 1 3 3 CYS N N 15 115.35 0.1 . 1 . . . . 518 CYS N . 15986 1 11 . 1 1 4 4 ILE H H 1 8.717 0.01 . 1 . . . . 519 ILE HN . 15986 1 12 . 1 1 4 4 ILE CA C 13 61.01 0.2 . 1 . . . . 519 ILE CA . 15986 1 13 . 1 1 4 4 ILE CB C 13 38.7 0.2 . 1 . . . . 519 ILE CB . 15986 1 14 . 1 1 4 4 ILE N N 15 124.07 0.1 . 1 . . . . 519 ILE N . 15986 1 15 . 1 1 5 5 VAL H H 1 8.558 0.01 . 1 . . . . 520 VAL HN . 15986 1 16 . 1 1 5 5 VAL CA C 13 61.06 0.2 . 1 . . . . 520 VAL CA . 15986 1 17 . 1 1 5 5 VAL CB C 13 33.56 0.2 . 1 . . . . 520 VAL CB . 15986 1 18 . 1 1 5 5 VAL N N 15 127.64 0.1 . 1 . . . . 520 VAL N . 15986 1 19 . 1 1 6 6 ASP H H 1 9.162 0.01 . 1 . . . . 521 ASP HN . 15986 1 20 . 1 1 6 6 ASP CA C 13 55.98 0.2 . 1 . . . . 521 ASP CA . 15986 1 21 . 1 1 6 6 ASP CB C 13 39.04 0.2 . 1 . . . . 521 ASP CB . 15986 1 22 . 1 1 6 6 ASP N N 15 129.79 0.1 . 1 . . . . 521 ASP N . 15986 1 23 . 1 1 7 7 ASP H H 1 8.242 0.01 . 1 . . . . 522 ASP HN . 15986 1 24 . 1 1 7 7 ASP CA C 13 56.28 0.2 . 1 . . . . 522 ASP CA . 15986 1 25 . 1 1 7 7 ASP CB C 13 39.79 0.2 . 1 . . . . 522 ASP CB . 15986 1 26 . 1 1 7 7 ASP N N 15 108.32 0.1 . 1 . . . . 522 ASP N . 15986 1 27 . 1 1 8 8 ILE H H 1 7.678 0.01 . 1 . . . . 523 ILE HN . 15986 1 28 . 1 1 8 8 ILE CA C 13 59.96 0.2 . 1 . . . . 523 ILE CA . 15986 1 29 . 1 1 8 8 ILE CB C 13 38.05 0.2 . 1 . . . . 523 ILE CB . 15986 1 30 . 1 1 8 8 ILE N N 15 123.76 0.1 . 1 . . . . 523 ILE N . 15986 1 31 . 1 1 9 9 THR H H 1 7.792 0.01 . 1 . . . . 524 THR HN . 15986 1 32 . 1 1 9 9 THR CA C 13 62 0.2 . 1 . . . . 524 THR CA . 15986 1 33 . 1 1 9 9 THR CB C 13 69.3 0.2 . 1 . . . . 524 THR CB . 15986 1 34 . 1 1 9 9 THR N N 15 120.72 0.1 . 1 . . . . 524 THR N . 15986 1 35 . 1 1 10 10 TYR H H 1 9.251 0.01 . 1 . . . . 525 TYR HN . 15986 1 36 . 1 1 10 10 TYR CA C 13 57.35 0.2 . 1 . . . . 525 TYR CA . 15986 1 37 . 1 1 10 10 TYR CB C 13 41.93 0.2 . 1 . . . . 525 TYR CB . 15986 1 38 . 1 1 10 10 TYR N N 15 125.69 0.1 . 1 . . . . 525 TYR N . 15986 1 39 . 1 1 11 11 ASN H H 1 9.141 0.01 . 1 . . . . 526 ASN HN . 15986 1 40 . 1 1 11 11 ASN CA C 13 51.99 0.2 . 1 . . . . 526 ASN CA . 15986 1 41 . 1 1 11 11 ASN CB C 13 40.33 0.2 . 1 . . . . 526 ASN CB . 15986 1 42 . 1 1 11 11 ASN N N 15 119.44 0.1 . 1 . . . . 526 ASN N . 15986 1 43 . 1 1 12 12 VAL H H 1 8.593 0.01 . 1 . . . . 527 VAL HN . 15986 1 44 . 1 1 12 12 VAL CA C 13 66.05 0.2 . 1 . . . . 527 VAL CA . 15986 1 45 . 1 1 12 12 VAL CB C 13 31.24 0.2 . 1 . . . . 527 VAL CB . 15986 1 46 . 1 1 12 12 VAL N N 15 120.59 0.1 . 1 . . . . 527 VAL N . 15986 1 47 . 1 1 13 13 GLN H H 1 9.171 0.01 . 1 . . . . 528 GLN HN . 15986 1 48 . 1 1 13 13 GLN CA C 13 59.11 0.2 . 1 . . . . 528 GLN CA . 15986 1 49 . 1 1 13 13 GLN CB C 13 26.72 0.2 . 1 . . . . 528 GLN CB . 15986 1 50 . 1 1 13 13 GLN N N 15 118.66 0.1 . 1 . . . . 528 GLN N . 15986 1 51 . 1 1 14 14 ASP H H 1 8.307 0.01 . 1 . . . . 529 ASP HN . 15986 1 52 . 1 1 14 14 ASP CA C 13 55.99 0.2 . 1 . . . . 529 ASP CA . 15986 1 53 . 1 1 14 14 ASP CB C 13 41.41 0.2 . 1 . . . . 529 ASP CB . 15986 1 54 . 1 1 14 14 ASP N N 15 121.34 0.1 . 1 . . . . 529 ASP N . 15986 1 55 . 1 1 15 15 THR H H 1 8.133 0.01 . 1 . . . . 530 THR HN . 15986 1 56 . 1 1 15 15 THR CA C 13 58.84 0.2 . 1 . . . . 530 THR CA . 15986 1 57 . 1 1 15 15 THR CB C 13 71.56 0.2 . 1 . . . . 530 THR CB . 15986 1 58 . 1 1 15 15 THR N N 15 109.56 0.1 . 1 . . . . 530 THR N . 15986 1 59 . 1 1 16 16 PHE H H 1 7.699 0.01 . 1 . . . . 531 PHE HN . 15986 1 60 . 1 1 16 16 PHE CA C 13 55.93 0.2 . 1 . . . . 531 PHE CA . 15986 1 61 . 1 1 16 16 PHE CB C 13 39.11 0.2 . 1 . . . . 531 PHE CB . 15986 1 62 . 1 1 16 16 PHE N N 15 115.41 0.1 . 1 . . . . 531 PHE N . 15986 1 63 . 1 1 17 17 HIS H H 1 8.798 0.01 . 1 . . . . 532 HIS HN . 15986 1 64 . 1 1 17 17 HIS CA C 13 55.4 0.2 . 1 . . . . 532 HIS CA . 15986 1 65 . 1 1 17 17 HIS CB C 13 33.09 0.2 . 1 . . . . 532 HIS CB . 15986 1 66 . 1 1 17 17 HIS N N 15 119.69 0.1 . 1 . . . . 532 HIS N . 15986 1 67 . 1 1 18 18 LYS H H 1 8.255 0.01 . 1 . . . . 533 LYS HN . 15986 1 68 . 1 1 18 18 LYS CA C 13 55.51 0.2 . 1 . . . . 533 LYS CA . 15986 1 69 . 1 1 18 18 LYS CB C 13 37.46 0.2 . 1 . . . . 533 LYS CB . 15986 1 70 . 1 1 18 18 LYS N N 15 120.46 0.1 . 1 . . . . 533 LYS N . 15986 1 71 . 1 1 19 19 LYS H H 1 8.756 0.01 . 1 . . . . 534 LYS HN . 15986 1 72 . 1 1 19 19 LYS CA C 13 55.48 0.2 . 1 . . . . 534 LYS CA . 15986 1 73 . 1 1 19 19 LYS CB C 13 33.53 0.2 . 1 . . . . 534 LYS CB . 15986 1 74 . 1 1 19 19 LYS N N 15 125.57 0.1 . 1 . . . . 534 LYS N . 15986 1 75 . 1 1 20 20 HIS H H 1 9.095 0.01 . 1 . . . . 535 HIS HN . 15986 1 76 . 1 1 20 20 HIS CA C 13 58.09 0.2 . 1 . . . . 535 HIS CA . 15986 1 77 . 1 1 20 20 HIS CB C 13 30.75 0.2 . 1 . . . . 535 HIS CB . 15986 1 78 . 1 1 20 20 HIS N N 15 128.89 0.1 . 1 . . . . 535 HIS N . 15986 1 79 . 1 1 21 21 GLU H H 1 8.559 0.01 . 1 . . . . 536 GLU HN . 15986 1 80 . 1 1 21 21 GLU CA C 13 60.51 0.2 . 1 . . . . 536 GLU CA . 15986 1 81 . 1 1 21 21 GLU CB C 13 28.96 0.2 . 1 . . . . 536 GLU CB . 15986 1 82 . 1 1 21 21 GLU N N 15 131.29 0.1 . 1 . . . . 536 GLU N . 15986 1 83 . 1 1 22 22 GLU H H 1 11.614 0.01 . 1 . . . . 537 GLU HN . 15986 1 84 . 1 1 22 22 GLU CA C 13 58.24 0.2 . 1 . . . . 537 GLU CA . 15986 1 85 . 1 1 22 22 GLU CB C 13 29.49 0.2 . 1 . . . . 537 GLU CB . 15986 1 86 . 1 1 22 22 GLU N N 15 120.87 0.1 . 1 . . . . 537 GLU N . 15986 1 87 . 1 1 23 23 GLY H H 1 8.161 0.01 . 1 . . . . 538 GLY HN . 15986 1 88 . 1 1 23 23 GLY CA C 13 45.22 0.2 . 1 . . . . 538 GLY CA . 15986 1 89 . 1 1 23 23 GLY N N 15 104.83 0.1 . 1 . . . . 538 GLY N . 15986 1 90 . 1 1 24 24 HIS H H 1 7.611 0.01 . 1 . . . . 539 HIS HN . 15986 1 91 . 1 1 24 24 HIS CA C 13 55.01 0.2 . 1 . . . . 539 HIS CA . 15986 1 92 . 1 1 24 24 HIS CB C 13 29.43 0.2 . 1 . . . . 539 HIS CB . 15986 1 93 . 1 1 24 24 HIS N N 15 117.88 0.1 . 1 . . . . 539 HIS N . 15986 1 94 . 1 1 25 25 MET H H 1 9.277 0.01 . 1 . . . . 540 MET HN . 15986 1 95 . 1 1 25 25 MET CA C 13 54.3 0.2 . 1 . . . . 540 MET CA . 15986 1 96 . 1 1 25 25 MET CB C 13 31.88 0.2 . 1 . . . . 540 MET CB . 15986 1 97 . 1 1 25 25 MET N N 15 119.17 0.1 . 1 . . . . 540 MET N . 15986 1 98 . 1 1 26 26 LEU H H 1 8.883 0.01 . 1 . . . . 541 LEU HN . 15986 1 99 . 1 1 26 26 LEU CA C 13 53.29 0.2 . 1 . . . . 541 LEU CA . 15986 1 100 . 1 1 26 26 LEU CB C 13 45.54 0.2 . 1 . . . . 541 LEU CB . 15986 1 101 . 1 1 26 26 LEU N N 15 122.3 0.1 . 1 . . . . 541 LEU N . 15986 1 102 . 1 1 27 27 ASN H H 1 9.659 0.01 . 1 . . . . 542 ASN HN . 15986 1 103 . 1 1 27 27 ASN CA C 13 52.89 0.2 . 1 . . . . 542 ASN CA . 15986 1 104 . 1 1 27 27 ASN CB C 13 40.94 0.2 . 1 . . . . 542 ASN CB . 15986 1 105 . 1 1 27 27 ASN N N 15 118.77 0.1 . 1 . . . . 542 ASN N . 15986 1 106 . 1 1 28 28 CYS H H 1 8.45 0.01 . 1 . . . . 543 CYS HN . 15986 1 107 . 1 1 28 28 CYS CA C 13 55.47 0.2 . 1 . . . . 543 CYS CA . 15986 1 108 . 1 1 28 28 CYS CB C 13 50.2 0.2 . 1 . . . . 543 CYS CB . 15986 1 109 . 1 1 28 28 CYS N N 15 120.41 0.1 . 1 . . . . 543 CYS N . 15986 1 110 . 1 1 29 29 THR H H 1 8.362 0.01 . 1 . . . . 544 THR HN . 15986 1 111 . 1 1 29 29 THR CA C 13 62.29 0.2 . 1 . . . . 544 THR CA . 15986 1 112 . 1 1 29 29 THR CB C 13 72.99 0.2 . 1 . . . . 544 THR CB . 15986 1 113 . 1 1 29 29 THR N N 15 114.74 0.1 . 1 . . . . 544 THR N . 15986 1 114 . 1 1 30 30 CYS H H 1 8.453 0.01 . 1 . . . . 545 CYS HN . 15986 1 115 . 1 1 30 30 CYS CA C 13 54.49 0.2 . 1 . . . . 545 CYS CA . 15986 1 116 . 1 1 30 30 CYS CB C 13 38.03 0.2 . 1 . . . . 545 CYS CB . 15986 1 117 . 1 1 30 30 CYS N N 15 122.01 0.1 . 1 . . . . 545 CYS N . 15986 1 118 . 1 1 31 31 PHE H H 1 9.268 0.01 . 1 . . . . 546 PHE HN . 15986 1 119 . 1 1 31 31 PHE CA C 13 60.22 0.2 . 1 . . . . 546 PHE CA . 15986 1 120 . 1 1 31 31 PHE CB C 13 40.55 0.2 . 1 . . . . 546 PHE CB . 15986 1 121 . 1 1 31 31 PHE N N 15 130.1 0.1 . 1 . . . . 546 PHE N . 15986 1 122 . 1 1 32 32 GLY H H 1 9.336 0.01 . 1 . . . . 547 GLY HN . 15986 1 123 . 1 1 32 32 GLY CA C 13 48.61 0.2 . 1 . . . . 547 GLY CA . 15986 1 124 . 1 1 32 32 GLY N N 15 107.13 0.1 . 1 . . . . 547 GLY N . 15986 1 125 . 1 1 33 33 GLN H H 1 8.995 0.01 . 1 . . . . 548 GLN HN . 15986 1 126 . 1 1 33 33 GLN CA C 13 57.29 0.2 . 1 . . . . 548 GLN CA . 15986 1 127 . 1 1 33 33 GLN CB C 13 25.48 0.2 . 1 . . . . 548 GLN CB . 15986 1 128 . 1 1 33 33 GLN N N 15 123.35 0.1 . 1 . . . . 548 GLN N . 15986 1 129 . 1 1 34 34 GLY H H 1 8.81 0.01 . 1 . . . . 549 GLY HN . 15986 1 130 . 1 1 34 34 GLY CA C 13 45.7 0.2 . 1 . . . . 549 GLY CA . 15986 1 131 . 1 1 34 34 GLY N N 15 108.14 0.1 . 1 . . . . 549 GLY N . 15986 1 132 . 1 1 35 35 ARG H H 1 7.345 0.01 . 1 . . . . 550 ARG HN . 15986 1 133 . 1 1 35 35 ARG CA C 13 54.27 0.2 . 1 . . . . 550 ARG CA . 15986 1 134 . 1 1 35 35 ARG CB C 13 33.07 0.2 . 1 . . . . 550 ARG CB . 15986 1 135 . 1 1 35 35 ARG N N 15 118.03 0.1 . 1 . . . . 550 ARG N . 15986 1 136 . 1 1 36 36 GLY H H 1 10.496 0.01 . 1 . . . . 551 GLY HN . 15986 1 137 . 1 1 36 36 GLY CA C 13 49.33 0.2 . 1 . . . . 551 GLY CA . 15986 1 138 . 1 1 36 36 GLY N N 15 117.02 0.1 . 1 . . . . 551 GLY N . 15986 1 139 . 1 1 37 37 ARG H H 1 9.085 0.01 . 1 . . . . 552 ARG HN . 15986 1 140 . 1 1 37 37 ARG CA C 13 59.05 0.2 . 1 . . . . 552 ARG CA . 15986 1 141 . 1 1 37 37 ARG CB C 13 30.97 0.2 . 1 . . . . 552 ARG CB . 15986 1 142 . 1 1 37 37 ARG N N 15 118.56 0.1 . 1 . . . . 552 ARG N . 15986 1 143 . 1 1 38 38 TRP CA C 13 54.47 0.2 . 1 . . . . 553 TRP CA . 15986 1 144 . 1 1 38 38 TRP CB C 13 33.38 0.2 . 1 . . . . 553 TRP CB . 15986 1 145 . 1 1 39 39 LYS H H 1 8.432 0.01 . 1 . . . . 554 LYS HN . 15986 1 146 . 1 1 39 39 LYS CA C 13 55.7 0.2 . 1 . . . . 554 LYS CA . 15986 1 147 . 1 1 39 39 LYS CB C 13 37.75 0.2 . 1 . . . . 554 LYS CB . 15986 1 148 . 1 1 39 39 LYS N N 15 118.46 0.1 . 1 . . . . 554 LYS N . 15986 1 149 . 1 1 40 40 CYS H H 1 9.272 0.01 . 1 . . . . 555 CYS HN . 15986 1 150 . 1 1 40 40 CYS CA C 13 55.48 0.2 . 1 . . . . 555 CYS CA . 15986 1 151 . 1 1 40 40 CYS CB C 13 49.55 0.2 . 1 . . . . 555 CYS CB . 15986 1 152 . 1 1 40 40 CYS N N 15 119.77 0.1 . 1 . . . . 555 CYS N . 15986 1 153 . 1 1 41 41 ASP H H 1 9.363 0.01 . 1 . . . . 556 ASP HN . 15986 1 154 . 1 1 41 41 ASP CA C 13 55.74 0.2 . 1 . . . . 556 ASP CA . 15986 1 155 . 1 1 41 41 ASP CB C 13 43.78 0.2 . 1 . . . . 556 ASP CB . 15986 1 156 . 1 1 41 41 ASP N N 15 124.58 0.1 . 1 . . . . 556 ASP N . 15986 1 157 . 1 1 42 42 PRO CA C 13 63.27 0.2 . 1 . . . . 557 PRO CA . 15986 1 158 . 1 1 42 42 PRO CB C 13 33.98 0.2 . 1 . . . . 557 PRO CB . 15986 1 159 . 1 1 43 43 VAL H H 1 8.078 0.01 . 1 . . . . 558 VAL HN . 15986 1 160 . 1 1 43 43 VAL CA C 13 60.08 0.2 . 1 . . . . 558 VAL CA . 15986 1 161 . 1 1 43 43 VAL CB C 13 34.01 0.2 . 1 . . . . 558 VAL CB . 15986 1 162 . 1 1 43 43 VAL N N 15 122.21 0.1 . 1 . . . . 558 VAL N . 15986 1 163 . 1 1 44 44 ASP H H 1 8.844 0.01 . 1 . . . . 559 ASP HN . 15986 1 164 . 1 1 44 44 ASP CA C 13 56.07 0.2 . 1 . . . . 559 ASP CA . 15986 1 165 . 1 1 44 44 ASP CB C 13 40.69 0.2 . 1 . . . . 559 ASP CB . 15986 1 166 . 1 1 44 44 ASP N N 15 124.76 0.1 . 1 . . . . 559 ASP N . 15986 1 167 . 1 1 45 45 GLN H H 1 7.784 0.01 . 1 . . . . 560 GLN HN . 15986 1 168 . 1 1 45 45 GLN CA C 13 54.1 0.2 . 1 . . . . 560 GLN CA . 15986 1 169 . 1 1 45 45 GLN CB C 13 29.75 0.2 . 1 . . . . 560 GLN CB . 15986 1 170 . 1 1 45 45 GLN N N 15 121.12 0.1 . 1 . . . . 560 GLN N . 15986 1 171 . 1 1 46 46 CYS H H 1 9.511 0.01 . 1 . . . . 561 CYS HN . 15986 1 172 . 1 1 46 46 CYS CA C 13 56.66 0.2 . 1 . . . . 561 CYS CA . 15986 1 173 . 1 1 46 46 CYS CB C 13 45.27 0.2 . 1 . . . . 561 CYS CB . 15986 1 174 . 1 1 46 46 CYS N N 15 115.88 0.1 . 1 . . . . 561 CYS N . 15986 1 175 . 1 1 47 47 GLN H H 1 8.935 0.01 . 1 . . . . 562 GLN HN . 15986 1 176 . 1 1 47 47 GLN CA C 13 53.59 0.2 . 1 . . . . 562 GLN CA . 15986 1 177 . 1 1 47 47 GLN CB C 13 31.15 0.2 . 1 . . . . 562 GLN CB . 15986 1 178 . 1 1 47 47 GLN N N 15 123.18 0.1 . 1 . . . . 562 GLN N . 15986 1 179 . 1 1 48 48 ASP H H 1 8.08 0.01 . 1 . . . . 563 ASP HN . 15986 1 180 . 1 1 48 48 ASP CA C 13 53.69 0.2 . 1 . . . . 563 ASP CA . 15986 1 181 . 1 1 48 48 ASP CB C 13 42.14 0.2 . 1 . . . . 563 ASP CB . 15986 1 182 . 1 1 48 48 ASP N N 15 126.67 0.1 . 1 . . . . 563 ASP N . 15986 1 183 . 1 1 49 49 SER H H 1 7.769 0.01 . 1 . . . . 564 SER HN . 15986 1 184 . 1 1 49 49 SER CA C 13 60.41 0.2 . 1 . . . . 564 SER CA . 15986 1 185 . 1 1 49 49 SER CB C 13 63.07 0.2 . 1 . . . . 564 SER CB . 15986 1 186 . 1 1 49 49 SER N N 15 121.77 0.1 . 1 . . . . 564 SER N . 15986 1 187 . 1 1 50 50 GLU H H 1 8.723 0.01 . 1 . . . . 565 GLU HN . 15986 1 188 . 1 1 50 50 GLU CA C 13 58.82 0.2 . 1 . . . . 565 GLU CA . 15986 1 189 . 1 1 50 50 GLU CB C 13 30.46 0.2 . 1 . . . . 565 GLU CB . 15986 1 190 . 1 1 50 50 GLU N N 15 121.58 0.1 . 1 . . . . 565 GLU N . 15986 1 191 . 1 1 51 51 THR H H 1 7.639 0.01 . 1 . . . . 566 THR HN . 15986 1 192 . 1 1 51 51 THR CA C 13 61.29 0.2 . 1 . . . . 566 THR CA . 15986 1 193 . 1 1 51 51 THR CB C 13 70.62 0.2 . 1 . . . . 566 THR CB . 15986 1 194 . 1 1 51 51 THR N N 15 105.89 0.1 . 1 . . . . 566 THR N . 15986 1 195 . 1 1 52 52 GLY H H 1 8.052 0.01 . 1 . . . . 567 GLY HN . 15986 1 196 . 1 1 52 52 GLY CA C 13 45.52 0.2 . 1 . . . . 567 GLY CA . 15986 1 197 . 1 1 52 52 GLY N N 15 111.2 0.1 . 1 . . . . 567 GLY N . 15986 1 198 . 1 1 53 53 THR H H 1 7.471 0.01 . 1 . . . . 568 THR HN . 15986 1 199 . 1 1 53 53 THR CA C 13 63.42 0.2 . 1 . . . . 568 THR CA . 15986 1 200 . 1 1 53 53 THR CB C 13 69.46 0.2 . 1 . . . . 568 THR CB . 15986 1 201 . 1 1 53 53 THR N N 15 118.92 0.1 . 1 . . . . 568 THR N . 15986 1 202 . 1 1 54 54 PHE H H 1 8.137 0.01 . 1 . . . . 569 PHE HN . 15986 1 203 . 1 1 54 54 PHE CA C 13 58.02 0.2 . 1 . . . . 569 PHE CA . 15986 1 204 . 1 1 54 54 PHE CB C 13 40.76 0.2 . 1 . . . . 569 PHE CB . 15986 1 205 . 1 1 54 54 PHE N N 15 122.74 0.1 . 1 . . . . 569 PHE N . 15986 1 206 . 1 1 55 55 TYR H H 1 9.028 0.01 . 1 . . . . 570 TYR HN . 15986 1 207 . 1 1 55 55 TYR CA C 13 57.53 0.2 . 1 . . . . 570 TYR CA . 15986 1 208 . 1 1 55 55 TYR CB C 13 42.59 0.2 . 1 . . . . 570 TYR CB . 15986 1 209 . 1 1 55 55 TYR N N 15 121.56 0.1 . 1 . . . . 570 TYR N . 15986 1 210 . 1 1 56 56 GLN H H 1 9.277 0.01 . 1 . . . . 571 GLN HN . 15986 1 211 . 1 1 56 56 GLN CA C 13 52.42 0.2 . 1 . . . . 571 GLN CA . 15986 1 212 . 1 1 56 56 GLN CB C 13 29.22 0.2 . 1 . . . . 571 GLN CB . 15986 1 213 . 1 1 56 56 GLN N N 15 119.66 0.1 . 1 . . . . 571 GLN N . 15986 1 214 . 1 1 57 57 ILE H H 1 8.949 0.01 . 1 . . . . 572 ILE HN . 15986 1 215 . 1 1 57 57 ILE CA C 13 64.67 0.2 . 1 . . . . 572 ILE CA . 15986 1 216 . 1 1 57 57 ILE CB C 13 37.75 0.2 . 1 . . . . 572 ILE CB . 15986 1 217 . 1 1 57 57 ILE N N 15 121.35 0.1 . 1 . . . . 572 ILE N . 15986 1 218 . 1 1 58 58 GLY H H 1 8.786 0.01 . 1 . . . . 573 GLY HN . 15986 1 219 . 1 1 58 58 GLY CA C 13 44.32 0.2 . 1 . . . . 573 GLY CA . 15986 1 220 . 1 1 58 58 GLY N N 15 116.69 0.1 . 1 . . . . 573 GLY N . 15986 1 221 . 1 1 59 59 ASP H H 1 8.411 0.01 . 1 . . . . 574 ASP HN . 15986 1 222 . 1 1 59 59 ASP CA C 13 54.64 0.2 . 1 . . . . 574 ASP CA . 15986 1 223 . 1 1 59 59 ASP CB C 13 42.13 0.2 . 1 . . . . 574 ASP CB . 15986 1 224 . 1 1 59 59 ASP N N 15 121.82 0.1 . 1 . . . . 574 ASP N . 15986 1 225 . 1 1 60 60 SER H H 1 8.262 0.01 . 1 . . . . 575 SER HN . 15986 1 226 . 1 1 60 60 SER CA C 13 56.11 0.2 . 1 . . . . 575 SER CA . 15986 1 227 . 1 1 60 60 SER CB C 13 67.03 0.2 . 1 . . . . 575 SER CB . 15986 1 228 . 1 1 60 60 SER N N 15 111.75 0.1 . 1 . . . . 575 SER N . 15986 1 229 . 1 1 61 61 TRP H H 1 8.316 0.01 . 1 . . . . 576 TRP HN . 15986 1 230 . 1 1 61 61 TRP CA C 13 56.58 0.2 . 1 . . . . 576 TRP CA . 15986 1 231 . 1 1 61 61 TRP CB C 13 31.75 0.2 . 1 . . . . 576 TRP CB . 15986 1 232 . 1 1 61 61 TRP N N 15 122.05 0.1 . 1 . . . . 576 TRP N . 15986 1 233 . 1 1 62 62 GLU H H 1 8.519 0.01 . 1 . . . . 577 GLU HN . 15986 1 234 . 1 1 62 62 GLU CA C 13 54.62 0.2 . 1 . . . . 577 GLU CA . 15986 1 235 . 1 1 62 62 GLU CB C 13 33.14 0.2 . 1 . . . . 577 GLU CB . 15986 1 236 . 1 1 62 62 GLU N N 15 119.74 0.1 . 1 . . . . 577 GLU N . 15986 1 237 . 1 1 63 63 LYS H H 1 8.462 0.01 . 1 . . . . 578 LYS HN . 15986 1 238 . 1 1 63 63 LYS CA C 13 55.33 0.2 . 1 . . . . 578 LYS CA . 15986 1 239 . 1 1 63 63 LYS CB C 13 36.49 0.2 . 1 . . . . 578 LYS CB . 15986 1 240 . 1 1 63 63 LYS N N 15 120.1 0.1 . 1 . . . . 578 LYS N . 15986 1 241 . 1 1 64 64 TYR H H 1 8.973 0.01 . 1 . . . . 579 TYR HN . 15986 1 242 . 1 1 64 64 TYR CA C 13 57.2 0.2 . 1 . . . . 579 TYR CA . 15986 1 243 . 1 1 64 64 TYR CB C 13 40.24 0.2 . 1 . . . . 579 TYR CB . 15986 1 244 . 1 1 64 64 TYR N N 15 123.01 0.1 . 1 . . . . 579 TYR N . 15986 1 245 . 1 1 65 65 VAL H H 1 8.986 0.01 . 1 . . . . 580 VAL HN . 15986 1 246 . 1 1 65 65 VAL CA C 13 61.66 0.2 . 1 . . . . 580 VAL CA . 15986 1 247 . 1 1 65 65 VAL CB C 13 33.59 0.2 . 1 . . . . 580 VAL CB . 15986 1 248 . 1 1 65 65 VAL N N 15 124.19 0.1 . 1 . . . . 580 VAL N . 15986 1 249 . 1 1 66 66 HIS H H 1 9.516 0.01 . 1 . . . . 581 HIS HN . 15986 1 250 . 1 1 66 66 HIS CA C 13 56.95 0.2 . 1 . . . . 581 HIS CA . 15986 1 251 . 1 1 66 66 HIS CB C 13 28.76 0.2 . 1 . . . . 581 HIS CB . 15986 1 252 . 1 1 66 66 HIS N N 15 127.72 0.1 . 1 . . . . 581 HIS N . 15986 1 253 . 1 1 67 67 GLY H H 1 8.453 0.01 . 1 . . . . 582 GLY HN . 15986 1 254 . 1 1 67 67 GLY CA C 13 45.59 0.2 . 1 . . . . 582 GLY CA . 15986 1 255 . 1 1 67 67 GLY N N 15 103.05 0.1 . 1 . . . . 582 GLY N . 15986 1 256 . 1 1 68 68 VAL H H 1 7.899 0.01 . 1 . . . . 583 VAL HN . 15986 1 257 . 1 1 68 68 VAL CA C 13 61.79 0.2 . 1 . . . . 583 VAL CA . 15986 1 258 . 1 1 68 68 VAL CB C 13 33.98 0.2 . 1 . . . . 583 VAL CB . 15986 1 259 . 1 1 68 68 VAL N N 15 123.03 0.1 . 1 . . . . 583 VAL N . 15986 1 260 . 1 1 69 69 ARG H H 1 8.51 0.01 . 1 . . . . 584 ARG HN . 15986 1 261 . 1 1 69 69 ARG CA C 13 56.69 0.2 . 1 . . . . 584 ARG CA . 15986 1 262 . 1 1 69 69 ARG CB C 13 31.71 0.2 . 1 . . . . 584 ARG CB . 15986 1 263 . 1 1 69 69 ARG N N 15 127.55 0.1 . 1 . . . . 584 ARG N . 15986 1 264 . 1 1 70 70 TYR H H 1 9.454 0.01 . 1 . . . . 585 TYR HN . 15986 1 265 . 1 1 70 70 TYR CA C 13 56.7 0.2 . 1 . . . . 585 TYR CA . 15986 1 266 . 1 1 70 70 TYR CB C 13 42.01 0.2 . 1 . . . . 585 TYR CB . 15986 1 267 . 1 1 70 70 TYR N N 15 125.49 0.1 . 1 . . . . 585 TYR N . 15986 1 268 . 1 1 71 71 GLN H H 1 8.948 0.01 . 1 . . . . 586 GLN HN . 15986 1 269 . 1 1 71 71 GLN CA C 13 54.64 0.2 . 1 . . . . 586 GLN CA . 15986 1 270 . 1 1 71 71 GLN CB C 13 31.56 0.2 . 1 . . . . 586 GLN CB . 15986 1 271 . 1 1 71 71 GLN N N 15 119.25 0.1 . 1 . . . . 586 GLN N . 15986 1 272 . 1 1 72 72 CYS H H 1 9.213 0.01 . 1 . . . . 587 CYS HN . 15986 1 273 . 1 1 72 72 CYS CA C 13 54.69 0.2 . 1 . . . . 587 CYS CA . 15986 1 274 . 1 1 72 72 CYS CB C 13 45.44 0.2 . 1 . . . . 587 CYS CB . 15986 1 275 . 1 1 72 72 CYS N N 15 127.16 0.1 . 1 . . . . 587 CYS N . 15986 1 276 . 1 1 73 73 TYR H H 1 8.24 0.01 . 1 . . . . 588 TYR HN . 15986 1 277 . 1 1 73 73 TYR CA C 13 56.6 0.2 . 1 . . . . 588 TYR CA . 15986 1 278 . 1 1 73 73 TYR CB C 13 43 0.2 . 1 . . . . 588 TYR CB . 15986 1 279 . 1 1 73 73 TYR N N 15 120.42 0.1 . 1 . . . . 588 TYR N . 15986 1 280 . 1 1 74 74 CYS H H 1 7.698 0.01 . 1 . . . . 589 CYS HN . 15986 1 281 . 1 1 74 74 CYS CA C 13 54.03 0.2 . 1 . . . . 589 CYS CA . 15986 1 282 . 1 1 74 74 CYS CB C 13 38.41 0.2 . 1 . . . . 589 CYS CB . 15986 1 283 . 1 1 74 74 CYS N N 15 121.02 0.1 . 1 . . . . 589 CYS N . 15986 1 284 . 1 1 75 75 TYR H H 1 9.033 0.01 . 1 . . . . 590 TYR HN . 15986 1 285 . 1 1 75 75 TYR CA C 13 60.34 0.2 . 1 . . . . 590 TYR CA . 15986 1 286 . 1 1 75 75 TYR CB C 13 40.28 0.2 . 1 . . . . 590 TYR CB . 15986 1 287 . 1 1 75 75 TYR N N 15 128.71 0.1 . 1 . . . . 590 TYR N . 15986 1 288 . 1 1 76 76 GLY H H 1 9.097 0.01 . 1 . . . . 591 GLY HN . 15986 1 289 . 1 1 76 76 GLY CA C 13 48.08 0.2 . 1 . . . . 591 GLY CA . 15986 1 290 . 1 1 76 76 GLY N N 15 106.79 0.1 . 1 . . . . 591 GLY N . 15986 1 291 . 1 1 77 77 ARG H H 1 8.628 0.01 . 1 . . . . 592 ARG HN . 15986 1 292 . 1 1 77 77 ARG CA C 13 58.26 0.2 . 1 . . . . 592 ARG CA . 15986 1 293 . 1 1 77 77 ARG CB C 13 27.11 0.2 . 1 . . . . 592 ARG CB . 15986 1 294 . 1 1 77 77 ARG N N 15 121.87 0.1 . 1 . . . . 592 ARG N . 15986 1 295 . 1 1 78 78 GLY H H 1 9.885 0.01 . 1 . . . . 593 GLY HN . 15986 1 296 . 1 1 78 78 GLY CA C 13 45.31 0.2 . 1 . . . . 593 GLY CA . 15986 1 297 . 1 1 78 78 GLY N N 15 109.41 0.1 . 1 . . . . 593 GLY N . 15986 1 298 . 1 1 79 79 ILE H H 1 7.615 0.01 . 1 . . . . 594 ILE HN . 15986 1 299 . 1 1 79 79 ILE CA C 13 60.31 0.2 . 1 . . . . 594 ILE CA . 15986 1 300 . 1 1 79 79 ILE CB C 13 40.48 0.2 . 1 . . . . 594 ILE CB . 15986 1 301 . 1 1 79 79 ILE N N 15 113.31 0.1 . 1 . . . . 594 ILE N . 15986 1 302 . 1 1 80 80 GLY H H 1 9.683 0.01 . 1 . . . . 595 GLY HN . 15986 1 303 . 1 1 80 80 GLY CA C 13 49.46 0.2 . 1 . . . . 595 GLY CA . 15986 1 304 . 1 1 80 80 GLY N N 15 117.95 0.1 . 1 . . . . 595 GLY N . 15986 1 305 . 1 1 81 81 GLU H H 1 9.336 0.01 . 1 . . . . 596 GLU HN . 15986 1 306 . 1 1 81 81 GLU CA C 13 57.86 0.2 . 1 . . . . 596 GLU CA . 15986 1 307 . 1 1 81 81 GLU N N 15 121.04 0.1 . 1 . . . . 596 GLU N . 15986 1 308 . 1 1 82 82 TRP CA C 13 54.45 0.2 . 1 . . . . 597 TRP CA . 15986 1 309 . 1 1 82 82 TRP CB C 13 34.22 0.2 . 1 . . . . 597 TRP CB . 15986 1 310 . 1 1 83 83 HIS H H 1 8.444 0.01 . 1 . . . . 598 HIS HN . 15986 1 311 . 1 1 83 83 HIS CA C 13 55.23 0.2 . 1 . . . . 598 HIS CA . 15986 1 312 . 1 1 83 83 HIS N N 15 114.65 0.1 . 1 . . . . 598 HIS N . 15986 1 313 . 1 1 84 84 CYS CA C 13 55.49 0.2 . 1 . . . . 599 CYS CA . 15986 1 314 . 1 1 84 84 CYS CB C 13 49.56 0.2 . 1 . . . . 599 CYS CB . 15986 1 315 . 1 1 85 85 GLN H H 1 9.042 0.01 . 1 . . . . 600 GLN HN . 15986 1 316 . 1 1 85 85 GLN CA C 13 52.77 0.2 . 1 . . . . 600 GLN CA . 15986 1 317 . 1 1 85 85 GLN CB C 13 30.99 0.2 . 1 . . . . 600 GLN CB . 15986 1 318 . 1 1 85 85 GLN N N 15 120.47 0.1 . 1 . . . . 600 GLN N . 15986 1 319 . 1 1 86 86 PRO CA C 13 62.72 0.2 . 1 . . . . 601 PRO CA . 15986 1 320 . 1 1 86 86 PRO CB C 13 31.49 0.2 . 1 . . . . 601 PRO CB . 15986 1 321 . 1 1 87 87 LEU H H 1 8.399 0.01 . 1 . . . . 602 LEU HN . 15986 1 322 . 1 1 87 87 LEU CA C 13 54.76 0.2 . 1 . . . . 602 LEU CA . 15986 1 323 . 1 1 87 87 LEU CB C 13 43.09 0.2 . 1 . . . . 602 LEU CB . 15986 1 324 . 1 1 87 87 LEU N N 15 124.63 0.1 . 1 . . . . 602 LEU N . 15986 1 325 . 1 1 88 88 GLN H H 1 8.416 0.01 . 1 . . . . 603 GLN HN . 15986 1 326 . 1 1 88 88 GLN CA C 13 55.56 0.2 . 1 . . . . 603 GLN CA . 15986 1 327 . 1 1 88 88 GLN CB C 13 29.91 0.2 . 1 . . . . 603 GLN CB . 15986 1 328 . 1 1 88 88 GLN N N 15 122.35 0.1 . 1 . . . . 603 GLN N . 15986 1 329 . 1 1 89 89 THR H H 1 8.104 0.01 . 1 . . . . 604 THR HN . 15986 1 330 . 1 1 89 89 THR CA C 13 61.73 0.2 . 1 . . . . 604 THR CA . 15986 1 331 . 1 1 89 89 THR CB C 13 70.1 0.2 . 1 . . . . 604 THR CB . 15986 1 332 . 1 1 89 89 THR N N 15 115.72 0.1 . 1 . . . . 604 THR N . 15986 1 333 . 1 1 90 90 TYR H H 1 8.294 0.01 . 1 . . . . 605 TYR HN . 15986 1 334 . 1 1 90 90 TYR CA C 13 55.78 0.2 . 1 . . . . 605 TYR CA . 15986 1 335 . 1 1 90 90 TYR CB C 13 38.47 0.2 . 1 . . . . 605 TYR CB . 15986 1 336 . 1 1 90 90 TYR N N 15 123.31 0.1 . 1 . . . . 605 TYR N . 15986 1 337 . 1 1 91 91 PRO CA C 13 63.22 0.2 . 1 . . . . 606 PRO CA . 15986 1 338 . 1 1 91 91 PRO CB C 13 32.11 0.2 . 1 . . . . 606 PRO CB . 15986 1 339 . 1 1 92 92 SER H H 1 8.481 0.01 . 1 . . . . 607 SER HN . 15986 1 340 . 1 1 92 92 SER CA C 13 58.44 0.2 . 1 . . . . 607 SER CA . 15986 1 341 . 1 1 92 92 SER CB C 13 64.18 0.2 . 1 . . . . 607 SER CB . 15986 1 342 . 1 1 92 92 SER N N 15 116.82 0.1 . 1 . . . . 607 SER N . 15986 1 343 . 1 1 93 93 SER H H 1 8.025 0.01 . 1 . . . . 608 SER HN . 15986 1 344 . 1 1 93 93 SER CA C 13 60.1 0.2 . 1 . . . . 608 SER CA . 15986 1 345 . 1 1 93 93 SER CB C 13 64.75 0.2 . 1 . . . . 608 SER CB . 15986 1 346 . 1 1 93 93 SER N N 15 122.96 0.1 . 1 . . . . 608 SER N . 15986 1 stop_ save_