data_18868 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18868 _Entry.Title ; Interaction of Human S100A6 (C3S) with V domain of Receptor for Advanced Glycation End products (RAGE) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-11-29 _Entry.Accession_date 2012-11-29 _Entry.Last_release_date 2015-03-19 _Entry.Original_release_date 2015-03-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Interaction of Human S100A6 (C3S) with V domain of Receptor for Advanced Glycation End products' _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 Arun Gupta . A. . 18868 2 Chin Yu . . . 18868 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18868 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'S100A6 C3S' . 18868 'RAGE V' . 18868 heterotetrameric . 18868 'HADDOCK model' . 18868 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 5 18868 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 249 18868 '1H chemical shifts' 96 18868 '15N chemical shifts' 96 18868 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-03-19 2012-11-29 original author . 18868 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M1K 'BMRB Entry Tracking System' 18868 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18868 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23537648 _Citation.Full_citation . _Citation.Title 'Interaction of the S100A6 mutant (C3S) with the V domain of the receptor for advanced glycation end products (RAGE)' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 434 _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 328 _Citation.Page_last 333 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sepuru Mohan . K. . 18868 1 2 Arun Gupta . A. . 18868 1 3 Chin Yu . . . 18868 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18868 _Assembly.ID 1 _Assembly.Name 'Human S100A6 (C3S) with V domain of Receptor for Advanced Glycation End products (RAGE)' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1_1 1 $entity_1 A . yes native no no . . . 18868 1 2 entity_1_2 1 $entity_1 B . yes native no no . . . 18868 1 3 entity_2_1 2 $entity_2 C . no native no no . . . 18868 1 4 entity_2_2 2 $entity_2 D . no native no no . . . 18868 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 3 . 2 CYS 18 18 SG . 3 . 2 CYS 79 79 SG . . . . . . . . . . 18868 1 2 disulfide single . 4 . 2 CYS 18 18 SG . 4 . 2 CYS 79 79 SG . . . . . . . . . . 18868 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 18868 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MASPLDQAIGLLVAIFHKYS GREGDKHTLSKKELKELIQK ELTIGSKLQDAEIARLMEDL DRNKDQEVNFQEYVTFLGAL ALIYNEALKG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 20075.119 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18854 . Human_S100A6_C3S . . . . . 100.00 90 100.00 100.00 2.45e-56 . . . . 18868 1 2 no PDB 1K8U . "Crystal Structure Of Calcium-Free (Or Apo) Human S100a6; Cys3met Mutant (Selenomethionine Derivative)" . . . . . 100.00 90 97.78 97.78 1.93e-54 . . . . 18868 1 3 no PDB 1K96 . "Crystal Structure Of Calcium Bound Human S100a6" . . . . . 100.00 90 98.89 98.89 8.76e-56 . . . . 18868 1 4 no PDB 1K9K . "Crystal Structure Of Calcium Bound Human S100a6" . . . . . 100.00 90 98.89 98.89 8.76e-56 . . . . 18868 1 5 no PDB 1K9P . "Crystal Structure Of Calcium Free (or Apo) Human S100a6" . . . . . 100.00 90 98.89 98.89 8.76e-56 . . . . 18868 1 6 no PDB 2M1K . "Interaction Of Human S100a6 (c3s) With V Domain Of Receptor For Advanced Glycation End Products (rage)" . . . . . 100.00 90 100.00 100.00 2.45e-56 . . . . 18868 1 7 no DBJ BAG35024 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 90 97.78 97.78 1.17e-54 . . . . 18868 1 8 no DBJ BAG74211 . "S100 calcium binding protein A6 [synthetic construct]" . . . . . 100.00 90 98.89 98.89 8.76e-56 . . . . 18868 1 9 no GB AAA35886 . "2A9 peptide [Homo sapiens]" . . . . . 100.00 90 98.89 98.89 8.76e-56 . . . . 18868 1 10 no GB AAA51905 . "calcyclin [Homo sapiens]" . . . . . 100.00 90 98.89 98.89 8.76e-56 . . . . 18868 1 11 no GB AAA51906 . "put. calcyclin; putative [Homo sapiens]" . . . . . 100.00 90 98.89 98.89 8.76e-56 . . . . 18868 1 12 no GB AAH01431 . "S100 calcium binding protein A6 [Homo sapiens]" . . . . . 100.00 90 98.89 98.89 8.76e-56 . . . . 18868 1 13 no GB AAH09017 . "S100A6 protein [Homo sapiens]" . . . . . 100.00 90 98.89 98.89 8.76e-56 . . . . 18868 1 14 no REF NP_001248728 . "protein S100-A6 [Macaca mulatta]" . . . . . 100.00 90 98.89 98.89 8.76e-56 . . . . 18868 1 15 no REF NP_055439 . "protein S100-A6 [Homo sapiens]" . . . . . 100.00 90 98.89 98.89 8.76e-56 . . . . 18868 1 16 no REF XP_002760026 . "PREDICTED: protein S100-A6 [Callithrix jacchus]" . . . . . 100.00 90 97.78 98.89 2.87e-55 . . . . 18868 1 17 no REF XP_002810202 . "PREDICTED: protein S100-A6 [Pongo abelii]" . . . . . 100.00 90 98.89 98.89 8.76e-56 . . . . 18868 1 18 no REF XP_003259360 . "PREDICTED: protein S100-A6 [Nomascus leucogenys]" . . . . . 100.00 90 98.89 98.89 8.76e-56 . . . . 18868 1 19 no SP P06703 . "RecName: Full=Protein S100-A6; AltName: Full=Calcyclin; AltName: Full=Growth factor-inducible protein 2A9; AltName: Full=MLN 4;" . . . . . 100.00 90 98.89 98.89 8.76e-56 . . . . 18868 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 18868 1 2 . ALA . 18868 1 3 . SER . 18868 1 4 . PRO . 18868 1 5 . LEU . 18868 1 6 . ASP . 18868 1 7 . GLN . 18868 1 8 . ALA . 18868 1 9 . ILE . 18868 1 10 . GLY . 18868 1 11 . LEU . 18868 1 12 . LEU . 18868 1 13 . VAL . 18868 1 14 . ALA . 18868 1 15 . ILE . 18868 1 16 . PHE . 18868 1 17 . HIS . 18868 1 18 . LYS . 18868 1 19 . TYR . 18868 1 20 . SER . 18868 1 21 . GLY . 18868 1 22 . ARG . 18868 1 23 . GLU . 18868 1 24 . GLY . 18868 1 25 . ASP . 18868 1 26 . LYS . 18868 1 27 . HIS . 18868 1 28 . THR . 18868 1 29 . LEU . 18868 1 30 . SER . 18868 1 31 . LYS . 18868 1 32 . LYS . 18868 1 33 . GLU . 18868 1 34 . LEU . 18868 1 35 . LYS . 18868 1 36 . GLU . 18868 1 37 . LEU . 18868 1 38 . ILE . 18868 1 39 . GLN . 18868 1 40 . LYS . 18868 1 41 . GLU . 18868 1 42 . LEU . 18868 1 43 . THR . 18868 1 44 . ILE . 18868 1 45 . GLY . 18868 1 46 . SER . 18868 1 47 . LYS . 18868 1 48 . LEU . 18868 1 49 . GLN . 18868 1 50 . ASP . 18868 1 51 . ALA . 18868 1 52 . GLU . 18868 1 53 . ILE . 18868 1 54 . ALA . 18868 1 55 . ARG . 18868 1 56 . LEU . 18868 1 57 . MET . 18868 1 58 . GLU . 18868 1 59 . ASP . 18868 1 60 . LEU . 18868 1 61 . ASP . 18868 1 62 . ARG . 18868 1 63 . ASN . 18868 1 64 . LYS . 18868 1 65 . ASP . 18868 1 66 . GLN . 18868 1 67 . GLU . 18868 1 68 . VAL . 18868 1 69 . ASN . 18868 1 70 . PHE . 18868 1 71 . GLN . 18868 1 72 . GLU . 18868 1 73 . TYR . 18868 1 74 . VAL . 18868 1 75 . THR . 18868 1 76 . PHE . 18868 1 77 . LEU . 18868 1 78 . GLY . 18868 1 79 . ALA . 18868 1 80 . LEU . 18868 1 81 . ALA . 18868 1 82 . LEU . 18868 1 83 . ILE . 18868 1 84 . TYR . 18868 1 85 . ASN . 18868 1 86 . GLU . 18868 1 87 . ALA . 18868 1 88 . LEU . 18868 1 89 . LYS . 18868 1 90 . GLY . 18868 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 18868 1 . ALA 2 2 18868 1 . SER 3 3 18868 1 . PRO 4 4 18868 1 . LEU 5 5 18868 1 . ASP 6 6 18868 1 . GLN 7 7 18868 1 . ALA 8 8 18868 1 . ILE 9 9 18868 1 . GLY 10 10 18868 1 . LEU 11 11 18868 1 . LEU 12 12 18868 1 . VAL 13 13 18868 1 . ALA 14 14 18868 1 . ILE 15 15 18868 1 . PHE 16 16 18868 1 . HIS 17 17 18868 1 . LYS 18 18 18868 1 . TYR 19 19 18868 1 . SER 20 20 18868 1 . GLY 21 21 18868 1 . ARG 22 22 18868 1 . GLU 23 23 18868 1 . GLY 24 24 18868 1 . ASP 25 25 18868 1 . LYS 26 26 18868 1 . HIS 27 27 18868 1 . THR 28 28 18868 1 . LEU 29 29 18868 1 . SER 30 30 18868 1 . LYS 31 31 18868 1 . LYS 32 32 18868 1 . GLU 33 33 18868 1 . LEU 34 34 18868 1 . LYS 35 35 18868 1 . GLU 36 36 18868 1 . LEU 37 37 18868 1 . ILE 38 38 18868 1 . GLN 39 39 18868 1 . LYS 40 40 18868 1 . GLU 41 41 18868 1 . LEU 42 42 18868 1 . THR 43 43 18868 1 . ILE 44 44 18868 1 . GLY 45 45 18868 1 . SER 46 46 18868 1 . LYS 47 47 18868 1 . LEU 48 48 18868 1 . GLN 49 49 18868 1 . ASP 50 50 18868 1 . ALA 51 51 18868 1 . GLU 52 52 18868 1 . ILE 53 53 18868 1 . ALA 54 54 18868 1 . ARG 55 55 18868 1 . LEU 56 56 18868 1 . MET 57 57 18868 1 . GLU 58 58 18868 1 . ASP 59 59 18868 1 . LEU 60 60 18868 1 . ASP 61 61 18868 1 . ARG 62 62 18868 1 . ASN 63 63 18868 1 . LYS 64 64 18868 1 . ASP 65 65 18868 1 . GLN 66 66 18868 1 . GLU 67 67 18868 1 . VAL 68 68 18868 1 . ASN 69 69 18868 1 . PHE 70 70 18868 1 . GLN 71 71 18868 1 . GLU 72 72 18868 1 . TYR 73 73 18868 1 . VAL 74 74 18868 1 . THR 75 75 18868 1 . PHE 76 76 18868 1 . LEU 77 77 18868 1 . GLY 78 78 18868 1 . ALA 79 79 18868 1 . LEU 80 80 18868 1 . ALA 81 81 18868 1 . LEU 82 82 18868 1 . ILE 83 83 18868 1 . TYR 84 84 18868 1 . ASN 85 85 18868 1 . GLU 86 86 18868 1 . ALA 87 87 18868 1 . LEU 88 88 18868 1 . LYS 89 89 18868 1 . GLY 90 90 18868 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 18868 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AMAQNITARIGEPLVLKCKG APKKPPQRLEWKLNTGRTEA WKVLSPQGGGPWDSVARVLP NGSLFLPAVGIQDEGIFRCQ AMNRNGKETKSNYRVRVYQI P ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 101 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11217.104 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 18868 2 2 . MET . 18868 2 3 . ALA . 18868 2 4 . GLN . 18868 2 5 . ASN . 18868 2 6 . ILE . 18868 2 7 . THR . 18868 2 8 . ALA . 18868 2 9 . ARG . 18868 2 10 . ILE . 18868 2 11 . GLY . 18868 2 12 . GLU . 18868 2 13 . PRO . 18868 2 14 . LEU . 18868 2 15 . VAL . 18868 2 16 . LEU . 18868 2 17 . LYS . 18868 2 18 . CYS . 18868 2 19 . LYS . 18868 2 20 . GLY . 18868 2 21 . ALA . 18868 2 22 . PRO . 18868 2 23 . LYS . 18868 2 24 . LYS . 18868 2 25 . PRO . 18868 2 26 . PRO . 18868 2 27 . GLN . 18868 2 28 . ARG . 18868 2 29 . LEU . 18868 2 30 . GLU . 18868 2 31 . TRP . 18868 2 32 . LYS . 18868 2 33 . LEU . 18868 2 34 . ASN . 18868 2 35 . THR . 18868 2 36 . GLY . 18868 2 37 . ARG . 18868 2 38 . THR . 18868 2 39 . GLU . 18868 2 40 . ALA . 18868 2 41 . TRP . 18868 2 42 . LYS . 18868 2 43 . VAL . 18868 2 44 . LEU . 18868 2 45 . SER . 18868 2 46 . PRO . 18868 2 47 . GLN . 18868 2 48 . GLY . 18868 2 49 . GLY . 18868 2 50 . GLY . 18868 2 51 . PRO . 18868 2 52 . TRP . 18868 2 53 . ASP . 18868 2 54 . SER . 18868 2 55 . VAL . 18868 2 56 . ALA . 18868 2 57 . ARG . 18868 2 58 . VAL . 18868 2 59 . LEU . 18868 2 60 . PRO . 18868 2 61 . ASN . 18868 2 62 . GLY . 18868 2 63 . SER . 18868 2 64 . LEU . 18868 2 65 . PHE . 18868 2 66 . LEU . 18868 2 67 . PRO . 18868 2 68 . ALA . 18868 2 69 . VAL . 18868 2 70 . GLY . 18868 2 71 . ILE . 18868 2 72 . GLN . 18868 2 73 . ASP . 18868 2 74 . GLU . 18868 2 75 . GLY . 18868 2 76 . ILE . 18868 2 77 . PHE . 18868 2 78 . ARG . 18868 2 79 . CYS . 18868 2 80 . GLN . 18868 2 81 . ALA . 18868 2 82 . MET . 18868 2 83 . ASN . 18868 2 84 . ARG . 18868 2 85 . ASN . 18868 2 86 . GLY . 18868 2 87 . LYS . 18868 2 88 . GLU . 18868 2 89 . THR . 18868 2 90 . LYS . 18868 2 91 . SER . 18868 2 92 . ASN . 18868 2 93 . TYR . 18868 2 94 . ARG . 18868 2 95 . VAL . 18868 2 96 . ARG . 18868 2 97 . VAL . 18868 2 98 . TYR . 18868 2 99 . GLN . 18868 2 100 . ILE . 18868 2 101 . PRO . 18868 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 . ALA 1 1 18868 2 . MET 2 2 18868 2 . ALA 3 3 18868 2 . GLN 4 4 18868 2 . ASN 5 5 18868 2 . ILE 6 6 18868 2 . THR 7 7 18868 2 . ALA 8 8 18868 2 . ARG 9 9 18868 2 . ILE 10 10 18868 2 . GLY 11 11 18868 2 . GLU 12 12 18868 2 . PRO 13 13 18868 2 . LEU 14 14 18868 2 . VAL 15 15 18868 2 . LEU 16 16 18868 2 . LYS 17 17 18868 2 . CYS 18 18 18868 2 . LYS 19 19 18868 2 . GLY 20 20 18868 2 . ALA 21 21 18868 2 . PRO 22 22 18868 2 . LYS 23 23 18868 2 . LYS 24 24 18868 2 . PRO 25 25 18868 2 . PRO 26 26 18868 2 . GLN 27 27 18868 2 . ARG 28 28 18868 2 . LEU 29 29 18868 2 . GLU 30 30 18868 2 . TRP 31 31 18868 2 . LYS 32 32 18868 2 . LEU 33 33 18868 2 . ASN 34 34 18868 2 . THR 35 35 18868 2 . GLY 36 36 18868 2 . ARG 37 37 18868 2 . THR 38 38 18868 2 . GLU 39 39 18868 2 . ALA 40 40 18868 2 . TRP 41 41 18868 2 . LYS 42 42 18868 2 . VAL 43 43 18868 2 . LEU 44 44 18868 2 . SER 45 45 18868 2 . PRO 46 46 18868 2 . GLN 47 47 18868 2 . GLY 48 48 18868 2 . GLY 49 49 18868 2 . GLY 50 50 18868 2 . PRO 51 51 18868 2 . TRP 52 52 18868 2 . ASP 53 53 18868 2 . SER 54 54 18868 2 . VAL 55 55 18868 2 . ALA 56 56 18868 2 . ARG 57 57 18868 2 . VAL 58 58 18868 2 . LEU 59 59 18868 2 . PRO 60 60 18868 2 . ASN 61 61 18868 2 . GLY 62 62 18868 2 . SER 63 63 18868 2 . LEU 64 64 18868 2 . PHE 65 65 18868 2 . LEU 66 66 18868 2 . PRO 67 67 18868 2 . ALA 68 68 18868 2 . VAL 69 69 18868 2 . GLY 70 70 18868 2 . ILE 71 71 18868 2 . GLN 72 72 18868 2 . ASP 73 73 18868 2 . GLU 74 74 18868 2 . GLY 75 75 18868 2 . ILE 76 76 18868 2 . PHE 77 77 18868 2 . ARG 78 78 18868 2 . CYS 79 79 18868 2 . GLN 80 80 18868 2 . ALA 81 81 18868 2 . MET 82 82 18868 2 . ASN 83 83 18868 2 . ARG 84 84 18868 2 . ASN 85 85 18868 2 . GLY 86 86 18868 2 . LYS 87 87 18868 2 . GLU 88 88 18868 2 . THR 89 89 18868 2 . LYS 90 90 18868 2 . SER 91 91 18868 2 . ASN 92 92 18868 2 . TYR 93 93 18868 2 . ARG 94 94 18868 2 . VAL 95 95 18868 2 . ARG 96 96 18868 2 . VAL 97 97 18868 2 . TYR 98 98 18868 2 . GLN 99 99 18868 2 . ILE 100 100 18868 2 . PRO 101 101 18868 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18868 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18868 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18868 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 18868 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . . . . pET(20b)+ . . . . . . 18868 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 codon(DE3)' . . . . . . . . . . . . . . . pET(15b)+ . . . . . . 18868 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18868 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'S100A6 C3S' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 18868 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 18868 1 3 'Calcium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 18868 1 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 18868 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18868 _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 temperature 298 . K 18868 1 pH 7.0 . pH 18868 1 pressure 1 . atm 18868 1 'ionic strength' 0 . M 18868 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18868 _Software.ID 1 _Software.Name VNMRJ _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18868 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18868 1 processing 18868 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18868 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18868 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18868 2 'peak picking' 18868 2 'data analysis' 18868 2 stop_ save_ save_HADDOCK _Software.Sf_category software _Software.Sf_framecode HADDOCK _Software.Entry_ID 18868 _Software.ID 3 _Software.Name HADDOCK _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Alexandre Bonvin' . . 18868 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18868 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18868 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 18868 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 700 . . . 18868 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 18868 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18868 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18868 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18868 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18868 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18868 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18868 1 7 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18868 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 18868 _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 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.00 . . . . . . . . . 18868 1 C 13 TSP 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18868 1 N 15 TSP 'methyl protons' . . . . ppm 0.00 na indirect 0.10132911 . . . . . . . . . 18868 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 18868 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18868 1 2 '3D HNCA' . . . 18868 1 3 '3D HN(CO)CA' . . . 18868 1 4 '3D HNCACB' . . . 18868 1 5 '3D CBCA(CO)NH' . . . 18868 1 6 '3D HNCO' . . . 18868 1 7 '3D HCACO' . . . 18868 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 177.165 0.20 0.023 1 . . . . 1 MET C . 18868 1 2 . 1 1 1 1 MET CB C 13 33.800 0.20 0.571 1 . . . . 1 MET CB . 18868 1 3 . 1 1 2 2 ALA H H 1 8.241 0.02 0.023 1 . . . B 2 ALA H . 18868 1 4 . 1 1 2 2 ALA CA C 13 57.300 0.20 0.587 1 . . . B 2 ALA CA . 18868 1 5 . 1 1 2 2 ALA N N 15 112.780 0.20 0.023 1 . . . B 2 ALA N . 18868 1 6 . 1 1 3 3 SER H H 1 7.854 0.02 0.634 1 . . . B 3 SER H . 18868 1 7 . 1 1 3 3 SER N N 15 118.552 0.20 0.634 1 . . . B 3 SER N . 18868 1 8 . 1 1 4 4 PRO C C 13 180.814 0.20 1.000 1 . . . B 4 PRO C . 18868 1 9 . 1 1 4 4 PRO CA C 13 66.500 0.20 1.000 1 . . . B 4 PRO CA . 18868 1 10 . 1 1 5 5 LEU H H 1 9.386 0.02 1.000 1 . . . B 5 LEU H . 18868 1 11 . 1 1 5 5 LEU C C 13 179.272 0.20 1.000 1 . . . B 5 LEU C . 18868 1 12 . 1 1 5 5 LEU CA C 13 58.600 0.20 1.000 1 . . . B 5 LEU CA . 18868 1 13 . 1 1 5 5 LEU N N 15 119.501 0.20 1.000 1 . . . B 5 LEU N . 18868 1 14 . 1 1 6 6 ASP H H 1 7.912 0.02 1.000 1 . . . B 6 ASP H . 18868 1 15 . 1 1 6 6 ASP C C 13 182.313 0.20 1.000 1 . . . B 6 ASP C . 18868 1 16 . 1 1 6 6 ASP CA C 13 58.000 0.20 1.000 1 . . . B 6 ASP CA . 18868 1 17 . 1 1 6 6 ASP N N 15 119.191 0.20 1.000 1 . . . B 6 ASP N . 18868 1 18 . 1 1 7 7 GLN H H 1 8.065 0.02 1.000 1 . . . B 7 GLN H . 18868 1 19 . 1 1 7 7 GLN C C 13 179.998 0.20 1.000 1 . . . B 7 GLN C . 18868 1 20 . 1 1 7 7 GLN CA C 13 58.900 0.20 1.000 1 . . . B 7 GLN CA . 18868 1 21 . 1 1 7 7 GLN N N 15 117.979 0.20 1.000 1 . . . B 7 GLN N . 18868 1 22 . 1 1 8 8 ALA H H 1 8.159 0.02 1.000 1 . . . B 8 ALA H . 18868 1 23 . 1 1 8 8 ALA CA C 13 55.500 0.20 0.627 1 . . . B 8 ALA CA . 18868 1 24 . 1 1 8 8 ALA N N 15 124.008 0.20 1.000 1 . . . B 8 ALA N . 18868 1 25 . 1 1 9 9 ILE C C 13 179.258 0.20 1.000 1 . . . B 9 ILE C . 18868 1 26 . 1 1 9 9 ILE CA C 13 64.900 0.20 1.000 1 . . . B 9 ILE CA . 18868 1 27 . 1 1 10 10 GLY H H 1 8.062 0.02 1.000 1 . . . B 10 GLY H . 18868 1 28 . 1 1 10 10 GLY C C 13 177.984 0.20 1.000 1 . . . B 10 GLY C . 18868 1 29 . 1 1 10 10 GLY CA C 13 47.300 0.20 1.000 1 . . . B 10 GLY CA . 18868 1 30 . 1 1 10 10 GLY N N 15 105.447 0.20 1.000 1 . . . B 10 GLY N . 18868 1 31 . 1 1 11 11 LEU H H 1 8.067 0.02 1.000 1 . . . B 11 LEU H . 18868 1 32 . 1 1 11 11 LEU C C 13 178.346 0.20 1.000 1 . . . B 11 LEU C . 18868 1 33 . 1 1 11 11 LEU CA C 13 58.000 0.20 1.000 1 . . . B 11 LEU CA . 18868 1 34 . 1 1 11 11 LEU N N 15 124.755 0.20 1.000 1 . . . B 11 LEU N . 18868 1 35 . 1 1 12 12 LEU H H 1 7.997 0.02 1.000 1 . . . B 12 LEU H . 18868 1 36 . 1 1 12 12 LEU C C 13 182.560 0.20 1.000 1 . . . B 12 LEU C . 18868 1 37 . 1 1 12 12 LEU CA C 13 59.000 0.20 1.000 1 . . . B 12 LEU CA . 18868 1 38 . 1 1 12 12 LEU N N 15 121.609 0.20 1.000 1 . . . B 12 LEU N . 18868 1 39 . 1 1 13 13 VAL H H 1 8.087 0.02 1.000 1 . . . B 13 VAL H . 18868 1 40 . 1 1 13 13 VAL C C 13 178.016 0.20 1.000 1 . . . B 13 VAL C . 18868 1 41 . 1 1 13 13 VAL CA C 13 67.100 0.20 1.000 1 . . . B 13 VAL CA . 18868 1 42 . 1 1 13 13 VAL N N 15 119.951 0.20 1.000 1 . . . B 13 VAL N . 18868 1 43 . 1 1 14 14 ALA H H 1 8.363 0.02 1.000 1 . . . B 14 ALA H . 18868 1 44 . 1 1 14 14 ALA C C 13 175.380 0.20 1.000 1 . . . B 14 ALA C . 18868 1 45 . 1 1 14 14 ALA CA C 13 55.600 0.20 1.000 1 . . . B 14 ALA CA . 18868 1 46 . 1 1 14 14 ALA N N 15 122.867 0.20 1.000 1 . . . B 14 ALA N . 18868 1 47 . 1 1 15 15 ILE H H 1 8.787 0.02 1.000 1 . . . B 15 ILE H . 18868 1 48 . 1 1 15 15 ILE C C 13 178.058 0.20 1.000 1 . . . B 15 ILE C . 18868 1 49 . 1 1 15 15 ILE CA C 13 64.800 0.20 1.000 1 . . . B 15 ILE CA . 18868 1 50 . 1 1 15 15 ILE N N 15 118.496 0.20 1.000 1 . . . B 15 ILE N . 18868 1 51 . 1 1 16 16 PHE H H 1 7.171 0.02 1.000 1 . . . B 16 PHE H . 18868 1 52 . 1 1 16 16 PHE N N 15 119.259 0.20 1.000 1 . . . B 16 PHE N . 18868 1 53 . 1 1 17 17 HIS C C 13 178.660 0.20 1.000 1 . . . B 17 HIS C . 18868 1 54 . 1 1 17 17 HIS CA C 13 54.800 0.20 1.000 1 . . . B 17 HIS CA . 18868 1 55 . 1 1 17 17 HIS CB C 13 30.000 0.20 1.000 1 . . . B 17 HIS CB . 18868 1 56 . 1 1 18 18 LYS H H 1 8.880 0.02 1.000 1 . . . B 18 LYS H . 18868 1 57 . 1 1 18 18 LYS C C 13 180.221 0.20 1.000 1 . . . B 18 LYS C . 18868 1 58 . 1 1 18 18 LYS CA C 13 58.800 0.20 1.000 1 . . . B 18 LYS CA . 18868 1 59 . 1 1 18 18 LYS CB C 13 40.200 0.20 1.000 1 . . . B 18 LYS CB . 18868 1 60 . 1 1 18 18 LYS CE C 13 42.100 0.20 0.161 1 . . . B 18 LYS CE . 18868 1 61 . 1 1 18 18 LYS N N 15 122.924 0.20 1.000 1 . . . B 18 LYS N . 18868 1 62 . 1 1 19 19 TYR H H 1 8.879 0.02 1.000 1 . . . B 19 TYR H . 18868 1 63 . 1 1 19 19 TYR C C 13 178.435 0.20 1.000 1 . . . B 19 TYR C . 18868 1 64 . 1 1 19 19 TYR CA C 13 55.300 0.20 1.000 1 . . . B 19 TYR CA . 18868 1 65 . 1 1 19 19 TYR N N 15 120.227 0.20 1.000 1 . . . B 19 TYR N . 18868 1 66 . 1 1 20 20 SER H H 1 7.557 0.02 1.000 1 . . . B 20 SER H . 18868 1 67 . 1 1 20 20 SER C C 13 178.376 0.20 1.000 1 . . . B 20 SER C . 18868 1 68 . 1 1 20 20 SER CA C 13 56.900 0.20 1.000 1 . . . B 20 SER CA . 18868 1 69 . 1 1 20 20 SER CB C 13 61.700 0.20 1.000 1 . . . B 20 SER CB . 18868 1 70 . 1 1 20 20 SER N N 15 119.760 0.20 1.000 1 . . . B 20 SER N . 18868 1 71 . 1 1 21 21 GLY H H 1 7.696 0.02 1.000 1 . . . B 21 GLY H . 18868 1 72 . 1 1 21 21 GLY C C 13 174.862 0.20 1.000 1 . . . B 21 GLY C . 18868 1 73 . 1 1 21 21 GLY CA C 13 45.600 0.20 1.000 1 . . . B 21 GLY CA . 18868 1 74 . 1 1 21 21 GLY N N 15 111.202 0.20 1.000 1 . . . B 21 GLY N . 18868 1 75 . 1 1 22 22 ARG H H 1 7.311 0.02 1.000 1 . . . B 22 ARG H . 18868 1 76 . 1 1 22 22 ARG C C 13 178.336 0.20 1.000 1 . . . B 22 ARG C . 18868 1 77 . 1 1 22 22 ARG CA C 13 59.500 0.20 1.000 1 . . . B 22 ARG CA . 18868 1 78 . 1 1 22 22 ARG CB C 13 30.500 0.20 1.000 1 . . . B 22 ARG CB . 18868 1 79 . 1 1 22 22 ARG CD C 13 43.300 0.20 0.155 1 . . . B 22 ARG CD . 18868 1 80 . 1 1 22 22 ARG N N 15 122.200 0.20 1.000 1 . . . B 22 ARG N . 18868 1 81 . 1 1 23 23 GLU H H 1 9.488 0.02 1.000 1 . . . B 23 GLU H . 18868 1 82 . 1 1 23 23 GLU C C 13 177.129 0.20 1.000 1 . . . B 23 GLU C . 18868 1 83 . 1 1 23 23 GLU CA C 13 54.300 0.20 1.000 1 . . . B 23 GLU CA . 18868 1 84 . 1 1 23 23 GLU CB C 13 33.200 0.20 1.000 1 . . . B 23 GLU CB . 18868 1 85 . 1 1 23 23 GLU N N 15 115.984 0.20 1.000 1 . . . B 23 GLU N . 18868 1 86 . 1 1 24 24 GLY H H 1 9.048 0.02 1.000 1 . . . B 24 GLY H . 18868 1 87 . 1 1 24 24 GLY C C 13 174.499 0.20 1.000 1 . . . B 24 GLY C . 18868 1 88 . 1 1 24 24 GLY CA C 13 45.900 0.20 1.000 1 . . . B 24 GLY CA . 18868 1 89 . 1 1 24 24 GLY N N 15 114.031 0.20 1.000 1 . . . B 24 GLY N . 18868 1 90 . 1 1 25 25 ASP H H 1 8.249 0.02 1.000 1 . . . B 25 ASP H . 18868 1 91 . 1 1 25 25 ASP C C 13 177.998 0.20 1.000 1 . . . B 25 ASP C . 18868 1 92 . 1 1 25 25 ASP CA C 13 55.000 0.20 1.000 1 . . . B 25 ASP CA . 18868 1 93 . 1 1 25 25 ASP N N 15 125.634 0.20 1.000 1 . . . B 25 ASP N . 18868 1 94 . 1 1 26 26 LYS H H 1 9.043 0.02 1.000 1 . . . B 26 LYS H . 18868 1 95 . 1 1 26 26 LYS CA C 13 57.400 0.20 0.671 1 . . . B 26 LYS CA . 18868 1 96 . 1 1 26 26 LYS CB C 13 37.800 0.20 0.836 1 . . . B 26 LYS CB . 18868 1 97 . 1 1 26 26 LYS CE C 13 42.100 0.20 0.161 1 . . . B 26 LYS CE . 18868 1 98 . 1 1 26 26 LYS N N 15 121.469 0.20 1.000 1 . . . B 26 LYS N . 18868 1 99 . 1 1 27 27 HIS H H 1 8.168 0.02 0.998 1 . . . B 27 HIS H . 18868 1 100 . 1 1 27 27 HIS C C 13 175.067 0.20 1.000 1 . . . B 27 HIS C . 18868 1 101 . 1 1 27 27 HIS CA C 13 55.300 0.20 1.000 1 . . . B 27 HIS CA . 18868 1 102 . 1 1 27 27 HIS CB C 13 30.300 0.20 1.000 1 . . . B 27 HIS CB . 18868 1 103 . 1 1 27 27 HIS N N 15 121.183 0.20 0.998 1 . . . B 27 HIS N . 18868 1 104 . 1 1 28 28 THR H H 1 7.248 0.02 1.000 1 . . . B 28 THR H . 18868 1 105 . 1 1 28 28 THR C C 13 174.469 0.20 1.000 1 . . . B 28 THR C . 18868 1 106 . 1 1 28 28 THR CA C 13 60.000 0.20 1.000 1 . . . B 28 THR CA . 18868 1 107 . 1 1 28 28 THR N N 15 106.447 0.20 1.000 1 . . . B 28 THR N . 18868 1 108 . 1 1 29 29 LEU H H 1 9.421 0.02 1.000 1 . . . B 29 LEU H . 18868 1 109 . 1 1 29 29 LEU C C 13 180.751 0.20 1.000 1 . . . B 29 LEU C . 18868 1 110 . 1 1 29 29 LEU CA C 13 55.200 0.20 1.000 1 . . . B 29 LEU CA . 18868 1 111 . 1 1 29 29 LEU CB C 13 41.800 0.20 1.000 1 . . . B 29 LEU CB . 18868 1 112 . 1 1 29 29 LEU N N 15 125.037 0.20 1.000 1 . . . B 29 LEU N . 18868 1 113 . 1 1 30 30 SER H H 1 9.312 0.02 1.000 1 . . . B 30 SER H . 18868 1 114 . 1 1 30 30 SER C C 13 177.946 0.20 1.000 1 . . . B 30 SER C . 18868 1 115 . 1 1 30 30 SER CA C 13 57.900 0.20 1.000 1 . . . B 30 SER CA . 18868 1 116 . 1 1 30 30 SER N N 15 131.373 0.20 1.000 1 . . . B 30 SER N . 18868 1 117 . 1 1 31 31 LYS H H 1 9.659 0.02 1.000 1 . . . B 31 LYS H . 18868 1 118 . 1 1 31 31 LYS CA C 13 55.400 0.20 0.562 1 . . . B 31 LYS CA . 18868 1 119 . 1 1 31 31 LYS CE C 13 42.100 0.20 0.161 1 . . . B 31 LYS CE . 18868 1 120 . 1 1 31 31 LYS N N 15 117.689 0.20 1.000 1 . . . B 31 LYS N . 18868 1 121 . 1 1 32 32 LYS C C 13 180.677 0.20 1.000 1 . . . B 32 LYS C . 18868 1 122 . 1 1 32 32 LYS CA C 13 59.800 0.20 0.600 1 . . . B 32 LYS CA . 18868 1 123 . 1 1 32 32 LYS CE C 13 42.100 0.20 0.161 1 . . . B 32 LYS CE . 18868 1 124 . 1 1 33 33 GLU H H 1 7.608 0.02 1.000 1 . . . B 33 GLU H . 18868 1 125 . 1 1 33 33 GLU C C 13 179.654 0.20 1.000 1 . . . B 33 GLU C . 18868 1 126 . 1 1 33 33 GLU CA C 13 59.300 0.20 1.000 1 . . . B 33 GLU CA . 18868 1 127 . 1 1 33 33 GLU N N 15 120.336 0.20 1.000 1 . . . B 33 GLU N . 18868 1 128 . 1 1 34 34 LEU H H 1 7.659 0.02 1.000 1 . . . B 34 LEU H . 18868 1 129 . 1 1 34 34 LEU C C 13 179.420 0.20 1.000 1 . . . B 34 LEU C . 18868 1 130 . 1 1 34 34 LEU CA C 13 56.600 0.20 0.663 1 . . . B 34 LEU CA . 18868 1 131 . 1 1 34 34 LEU N N 15 117.303 0.20 1.000 1 . . . B 34 LEU N . 18868 1 132 . 1 1 35 35 LYS H H 1 7.731 0.02 1.000 1 . . . B 35 LYS H . 18868 1 133 . 1 1 35 35 LYS CA C 13 60.700 0.20 1.000 1 . . . B 35 LYS CA . 18868 1 134 . 1 1 35 35 LYS CB C 13 32.000 0.20 1.000 1 . . . B 35 LYS CB . 18868 1 135 . 1 1 35 35 LYS CE C 13 42.100 0.20 0.161 1 . . . B 35 LYS CE . 18868 1 136 . 1 1 35 35 LYS N N 15 116.520 0.20 1.000 1 . . . B 35 LYS N . 18868 1 137 . 1 1 36 36 GLU H H 1 7.871 0.02 1.000 1 . . . B 36 GLU H . 18868 1 138 . 1 1 36 36 GLU C C 13 177.868 0.20 1.000 1 . . . B 36 GLU C . 18868 1 139 . 1 1 36 36 GLU CA C 13 59.700 0.20 1.000 1 . . . B 36 GLU CA . 18868 1 140 . 1 1 36 36 GLU CB C 13 29.300 0.20 1.000 1 . . . B 36 GLU CB . 18868 1 141 . 1 1 36 36 GLU N N 15 118.365 0.20 1.000 1 . . . B 36 GLU N . 18868 1 142 . 1 1 37 37 LEU H H 1 7.513 0.02 1.000 1 . . . B 37 LEU H . 18868 1 143 . 1 1 37 37 LEU C C 13 176.731 0.20 1.000 1 . . . B 37 LEU C . 18868 1 144 . 1 1 37 37 LEU CA C 13 59.500 0.20 1.000 1 . . . B 37 LEU CA . 18868 1 145 . 1 1 37 37 LEU CB C 13 42.700 0.20 0.562 1 . . . B 37 LEU CB . 18868 1 146 . 1 1 37 37 LEU N N 15 121.068 0.20 1.000 1 . . . B 37 LEU N . 18868 1 147 . 1 1 38 38 ILE H H 1 8.206 0.02 1.000 1 . . . B 38 ILE H . 18868 1 148 . 1 1 38 38 ILE C C 13 178.658 0.20 1.000 1 . . . B 38 ILE C . 18868 1 149 . 1 1 38 38 ILE CA C 13 65.300 0.20 1.000 1 . . . B 38 ILE CA . 18868 1 150 . 1 1 38 38 ILE N N 15 117.867 0.20 1.000 1 . . . B 38 ILE N . 18868 1 151 . 1 1 39 39 GLN H H 1 8.238 0.02 1.000 1 . . . B 39 GLN H . 18868 1 152 . 1 1 39 39 GLN C C 13 180.003 0.20 1.000 1 . . . B 39 GLN C . 18868 1 153 . 1 1 39 39 GLN CA C 13 59.500 0.20 1.000 1 . . . B 39 GLN CA . 18868 1 154 . 1 1 39 39 GLN N N 15 114.147 0.20 1.000 1 . . . B 39 GLN N . 18868 1 155 . 1 1 40 40 LYS H H 1 8.298 0.02 1.000 1 . . . B 40 LYS H . 18868 1 156 . 1 1 40 40 LYS C C 13 180.483 0.20 1.000 1 . . . B 40 LYS C . 18868 1 157 . 1 1 40 40 LYS CA C 13 57.500 0.20 1.000 1 . . . B 40 LYS CA . 18868 1 158 . 1 1 40 40 LYS CE C 13 42.100 0.20 0.161 1 . . . B 40 LYS CE . 18868 1 159 . 1 1 40 40 LYS N N 15 115.051 0.20 1.000 1 . . . B 40 LYS N . 18868 1 160 . 1 1 41 41 GLU H H 1 8.328 0.02 1.000 1 . . . B 41 GLU H . 18868 1 161 . 1 1 41 41 GLU C C 13 178.252 0.20 1.000 1 . . . B 41 GLU C . 18868 1 162 . 1 1 41 41 GLU CA C 13 55.700 0.20 1.000 1 . . . B 41 GLU CA . 18868 1 163 . 1 1 41 41 GLU N N 15 112.448 0.20 1.000 1 . . . B 41 GLU N . 18868 1 164 . 1 1 42 42 LEU H H 1 7.361 0.02 1.000 1 . . . B 42 LEU H . 18868 1 165 . 1 1 42 42 LEU C C 13 179.377 0.20 1.000 1 . . . B 42 LEU C . 18868 1 166 . 1 1 42 42 LEU CA C 13 53.300 0.20 1.000 1 . . . B 42 LEU CA . 18868 1 167 . 1 1 42 42 LEU N N 15 118.693 0.20 1.000 1 . . . B 42 LEU N . 18868 1 168 . 1 1 43 43 THR H H 1 9.926 0.02 1.000 1 . . . B 43 THR H . 18868 1 169 . 1 1 43 43 THR C C 13 180.403 0.20 1.000 1 . . . B 43 THR C . 18868 1 170 . 1 1 43 43 THR CA C 13 67.300 0.20 1.000 1 . . . B 43 THR CA . 18868 1 171 . 1 1 43 43 THR N N 15 125.535 0.20 1.000 1 . . . B 43 THR N . 18868 1 172 . 1 1 44 44 ILE H H 1 8.214 0.02 1.000 1 . . . B 44 ILE H . 18868 1 173 . 1 1 44 44 ILE C C 13 178.107 0.20 1.000 1 . . . B 44 ILE C . 18868 1 174 . 1 1 44 44 ILE CA C 13 62.400 0.20 1.000 1 . . . B 44 ILE CA . 18868 1 175 . 1 1 44 44 ILE CB C 13 38.300 0.20 1.000 1 . . . B 44 ILE CB . 18868 1 176 . 1 1 44 44 ILE N N 15 116.467 0.20 1.000 1 . . . B 44 ILE N . 18868 1 177 . 1 1 45 45 GLY H H 1 7.750 0.02 1.000 1 . . . B 45 GLY H . 18868 1 178 . 1 1 45 45 GLY C C 13 176.355 0.20 1.000 1 . . . B 45 GLY C . 18868 1 179 . 1 1 45 45 GLY CA C 13 47.400 0.20 1.000 1 . . . B 45 GLY CA . 18868 1 180 . 1 1 45 45 GLY N N 15 108.241 0.20 1.000 1 . . . B 45 GLY N . 18868 1 181 . 1 1 46 46 SER H H 1 7.847 0.02 1.000 1 . . . B 46 SER H . 18868 1 182 . 1 1 46 46 SER C C 13 176.007 0.20 1.000 1 . . . B 46 SER C . 18868 1 183 . 1 1 46 46 SER CA C 13 60.100 0.20 1.000 1 . . . B 46 SER CA . 18868 1 184 . 1 1 46 46 SER N N 15 113.635 0.20 1.000 1 . . . B 46 SER N . 18868 1 185 . 1 1 47 47 LYS H H 1 7.709 0.02 1.000 1 . . . B 47 LYS H . 18868 1 186 . 1 1 47 47 LYS C C 13 178.100 0.20 1.000 1 . . . B 47 LYS C . 18868 1 187 . 1 1 47 47 LYS CA C 13 56.000 0.20 1.000 1 . . . B 47 LYS CA . 18868 1 188 . 1 1 47 47 LYS CB C 13 33.400 0.20 1.000 1 . . . B 47 LYS CB . 18868 1 189 . 1 1 47 47 LYS CE C 13 42.100 0.20 0.161 1 . . . B 47 LYS CE . 18868 1 190 . 1 1 47 47 LYS N N 15 119.437 0.20 1.000 1 . . . B 47 LYS N . 18868 1 191 . 1 1 48 48 LEU H H 1 7.139 0.02 1.000 1 . . . B 48 LEU H . 18868 1 192 . 1 1 48 48 LEU C C 13 178.009 0.20 1.000 1 . . . B 48 LEU C . 18868 1 193 . 1 1 48 48 LEU CA C 13 55.000 0.20 1.000 1 . . . B 48 LEU CA . 18868 1 194 . 1 1 48 48 LEU N N 15 120.169 0.20 1.000 1 . . . B 48 LEU N . 18868 1 195 . 1 1 49 49 GLN H H 1 7.917 0.02 1.000 1 . . . B 49 GLN H . 18868 1 196 . 1 1 49 49 GLN C C 13 179.051 0.20 0.990 1 . . . B 49 GLN C . 18868 1 197 . 1 1 49 49 GLN CA C 13 58.100 0.20 0.668 1 . . . B 49 GLN CA . 18868 1 198 . 1 1 49 49 GLN N N 15 121.739 0.20 1.000 1 . . . B 49 GLN N . 18868 1 199 . 1 1 50 50 ASP H H 1 7.597 0.02 0.990 1 . . . B 50 ASP H . 18868 1 200 . 1 1 50 50 ASP C C 13 178.335 0.20 0.990 1 . . . B 50 ASP C . 18868 1 201 . 1 1 50 50 ASP CA C 13 59.300 0.20 1.000 1 . . . B 50 ASP CA . 18868 1 202 . 1 1 50 50 ASP N N 15 119.121 0.20 0.990 1 . . . B 50 ASP N . 18868 1 203 . 1 1 51 51 ALA H H 1 7.560 0.02 0.990 1 . . . B 51 ALA H . 18868 1 204 . 1 1 51 51 ALA C C 13 181.587 0.20 1.000 1 . . . B 51 ALA C . 18868 1 205 . 1 1 51 51 ALA CA C 13 57.700 0.20 0.890 1 . . . B 51 ALA CA . 18868 1 206 . 1 1 51 51 ALA N N 15 116.624 0.20 0.990 1 . . . B 51 ALA N . 18868 1 207 . 1 1 52 52 GLU H H 1 8.511 0.02 1.000 1 . . . B 52 GLU H . 18868 1 208 . 1 1 52 52 GLU C C 13 180.495 0.20 1.000 1 . . . B 52 GLU C . 18868 1 209 . 1 1 52 52 GLU CA C 13 58.900 0.20 1.000 1 . . . B 52 GLU CA . 18868 1 210 . 1 1 52 52 GLU N N 15 118.931 0.20 1.000 1 . . . B 52 GLU N . 18868 1 211 . 1 1 53 53 ILE H H 1 7.905 0.02 1.000 1 . . . B 53 ILE H . 18868 1 212 . 1 1 53 53 ILE CA C 13 65.400 0.20 0.522 1 . . . B 53 ILE CA . 18868 1 213 . 1 1 53 53 ILE N N 15 120.400 0.20 1.000 1 . . . B 53 ILE N . 18868 1 214 . 1 1 54 54 ALA C C 13 181.477 0.20 1.000 1 . . . B 54 ALA C . 18868 1 215 . 1 1 54 54 ALA CA C 13 55.600 0.20 1.000 1 . . . B 54 ALA CA . 18868 1 216 . 1 1 55 55 ARG H H 1 7.448 0.02 1.000 1 . . . B 55 ARG H . 18868 1 217 . 1 1 55 55 ARG C C 13 179.468 0.20 1.000 1 . . . B 55 ARG C . 18868 1 218 . 1 1 55 55 ARG CA C 13 59.100 0.20 1.000 1 . . . B 55 ARG CA . 18868 1 219 . 1 1 55 55 ARG CD C 13 43.300 0.20 0.155 1 . . . B 55 ARG CD . 18868 1 220 . 1 1 55 55 ARG N N 15 118.315 0.20 1.000 1 . . . B 55 ARG N . 18868 1 221 . 1 1 56 56 LEU H H 1 7.672 0.02 1.000 1 . . . B 56 LEU H . 18868 1 222 . 1 1 56 56 LEU C C 13 179.984 0.20 1.000 1 . . . B 56 LEU C . 18868 1 223 . 1 1 56 56 LEU CA C 13 58.000 0.20 1.000 1 . . . B 56 LEU CA . 18868 1 224 . 1 1 56 56 LEU N N 15 120.310 0.20 1.000 1 . . . B 56 LEU N . 18868 1 225 . 1 1 57 57 MET H H 1 8.354 0.02 1.000 1 . . . B 57 MET H . 18868 1 226 . 1 1 57 57 MET C C 13 179.083 0.20 1.000 1 . . . B 57 MET C . 18868 1 227 . 1 1 57 57 MET N N 15 115.780 0.20 1.000 1 . . . B 57 MET N . 18868 1 228 . 1 1 58 58 GLU H H 1 7.620 0.02 1.000 1 . . . B 58 GLU H . 18868 1 229 . 1 1 58 58 GLU C C 13 179.161 0.20 1.000 1 . . . B 58 GLU C . 18868 1 230 . 1 1 58 58 GLU CA C 13 59.300 0.20 1.000 1 . . . B 58 GLU CA . 18868 1 231 . 1 1 58 58 GLU CB C 13 31.100 0.20 1.000 1 . . . B 58 GLU CB . 18868 1 232 . 1 1 58 58 GLU N N 15 117.826 0.20 1.000 1 . . . B 58 GLU N . 18868 1 233 . 1 1 59 59 ASP H H 1 8.693 0.02 1.000 1 . . . B 59 ASP H . 18868 1 234 . 1 1 59 59 ASP CA C 13 57.200 0.20 1.000 1 . . . B 59 ASP CA . 18868 1 235 . 1 1 59 59 ASP N N 15 117.801 0.20 1.000 1 . . . B 59 ASP N . 18868 1 236 . 1 1 60 60 LEU H H 1 8.159 0.02 1.000 1 . . . B 60 LEU H . 18868 1 237 . 1 1 60 60 LEU C C 13 179.216 0.20 1.000 1 . . . B 60 LEU C . 18868 1 238 . 1 1 60 60 LEU CA C 13 56.200 0.20 1.000 1 . . . B 60 LEU CA . 18868 1 239 . 1 1 60 60 LEU N N 15 117.370 0.20 1.000 1 . . . B 60 LEU N . 18868 1 240 . 1 1 61 61 ASP H H 1 7.559 0.02 1.000 1 . . . B 61 ASP H . 18868 1 241 . 1 1 61 61 ASP C C 13 178.473 0.20 1.000 1 . . . B 61 ASP C . 18868 1 242 . 1 1 61 61 ASP CA C 13 52.800 0.20 1.000 1 . . . B 61 ASP CA . 18868 1 243 . 1 1 61 61 ASP CB C 13 39.100 0.20 1.000 1 . . . B 61 ASP CB . 18868 1 244 . 1 1 61 61 ASP N N 15 117.835 0.20 1.000 1 . . . B 61 ASP N . 18868 1 245 . 1 1 62 62 ARG H H 1 7.839 0.02 1.000 1 . . . B 62 ARG H . 18868 1 246 . 1 1 62 62 ARG C C 13 178.519 0.20 1.000 1 . . . B 62 ARG C . 18868 1 247 . 1 1 62 62 ARG CA C 13 58.500 0.20 1.000 1 . . . B 62 ARG CA . 18868 1 248 . 1 1 62 62 ARG CB C 13 30.200 0.20 1.000 1 . . . B 62 ARG CB . 18868 1 249 . 1 1 62 62 ARG CD C 13 43.300 0.20 0.155 1 . . . B 62 ARG CD . 18868 1 250 . 1 1 62 62 ARG N N 15 125.783 0.20 1.000 1 . . . B 62 ARG N . 18868 1 251 . 1 1 63 63 ASN H H 1 7.899 0.02 1.000 1 . . . B 63 ASN H . 18868 1 252 . 1 1 63 63 ASN C C 13 175.597 0.20 1.000 1 . . . B 63 ASN C . 18868 1 253 . 1 1 63 63 ASN CA C 13 51.900 0.20 1.000 1 . . . B 63 ASN CA . 18868 1 254 . 1 1 63 63 ASN CB C 13 36.700 0.20 1.000 1 . . . B 63 ASN CB . 18868 1 255 . 1 1 63 63 ASN N N 15 112.348 0.20 1.000 1 . . . B 63 ASN N . 18868 1 256 . 1 1 64 64 LYS H H 1 7.485 0.02 1.000 1 . . . B 64 LYS H . 18868 1 257 . 1 1 64 64 LYS C C 13 176.731 0.20 1.000 1 . . . B 64 LYS C . 18868 1 258 . 1 1 64 64 LYS CA C 13 59.500 0.20 1.000 1 . . . B 64 LYS CA . 18868 1 259 . 1 1 64 64 LYS CE C 13 42.100 0.20 0.161 1 . . . B 64 LYS CE . 18868 1 260 . 1 1 64 64 LYS N N 15 114.407 0.20 1.000 1 . . . B 64 LYS N . 18868 1 261 . 1 1 65 65 ASP H H 1 8.184 0.02 1.000 1 . . . B 65 ASP H . 18868 1 262 . 1 1 65 65 ASP C C 13 177.981 0.20 1.000 1 . . . B 65 ASP C . 18868 1 263 . 1 1 65 65 ASP CA C 13 52.900 0.20 1.000 1 . . . B 65 ASP CA . 18868 1 264 . 1 1 65 65 ASP N N 15 117.880 0.20 1.000 1 . . . B 65 ASP N . 18868 1 265 . 1 1 66 66 GLN H H 1 9.917 0.02 1.000 1 . . . B 66 GLN H . 18868 1 266 . 1 1 66 66 GLN C C 13 175.374 0.20 1.000 1 . . . B 66 GLN C . 18868 1 267 . 1 1 66 66 GLN CA C 13 57.900 0.20 1.000 1 . . . B 66 GLN CA . 18868 1 268 . 1 1 66 66 GLN CB C 13 26.200 0.20 1.000 1 . . . B 66 GLN CB . 18868 1 269 . 1 1 66 66 GLN N N 15 114.037 0.20 1.000 1 . . . B 66 GLN N . 18868 1 270 . 1 1 67 67 GLU H H 1 7.800 0.02 1.000 1 . . . B 67 GLU H . 18868 1 271 . 1 1 67 67 GLU C C 13 176.826 0.20 1.000 1 . . . B 67 GLU C . 18868 1 272 . 1 1 67 67 GLU CA C 13 54.000 0.20 1.000 1 . . . B 67 GLU CA . 18868 1 273 . 1 1 67 67 GLU CB C 13 33.100 0.20 1.000 1 . . . B 67 GLU CB . 18868 1 274 . 1 1 67 67 GLU N N 15 117.611 0.20 1.000 1 . . . B 67 GLU N . 18868 1 275 . 1 1 68 68 VAL H H 1 9.656 0.02 1.000 1 . . . B 68 VAL H . 18868 1 276 . 1 1 68 68 VAL C C 13 177.398 0.20 1.000 1 . . . B 68 VAL C . 18868 1 277 . 1 1 68 68 VAL CA C 13 61.100 0.20 1.000 1 . . . B 68 VAL CA . 18868 1 278 . 1 1 68 68 VAL CB C 13 33.300 0.20 1.000 1 . . . B 68 VAL CB . 18868 1 279 . 1 1 68 68 VAL N N 15 126.064 0.20 1.000 1 . . . B 68 VAL N . 18868 1 280 . 1 1 69 69 ASN H H 1 9.036 0.02 1.000 1 . . . B 69 ASN H . 18868 1 281 . 1 1 69 69 ASN C C 13 175.438 0.20 1.000 1 . . . B 69 ASN C . 18868 1 282 . 1 1 69 69 ASN CA C 13 51.200 0.20 1.000 1 . . . B 69 ASN CA . 18868 1 283 . 1 1 69 69 ASN N N 15 127.002 0.20 1.000 1 . . . B 69 ASN N . 18868 1 284 . 1 1 70 70 PHE H H 1 9.055 0.02 1.000 1 . . . B 70 PHE H . 18868 1 285 . 1 1 70 70 PHE C C 13 177.652 0.20 1.000 1 . . . B 70 PHE C . 18868 1 286 . 1 1 70 70 PHE CA C 13 63.300 0.20 1.000 1 . . . B 70 PHE CA . 18868 1 287 . 1 1 70 70 PHE N N 15 119.437 0.20 1.000 1 . . . B 70 PHE N . 18868 1 288 . 1 1 71 71 GLN H H 1 8.273 0.02 1.000 1 . . . B 71 GLN H . 18868 1 289 . 1 1 71 71 GLN C C 13 180.488 0.20 1.000 1 . . . B 71 GLN C . 18868 1 290 . 1 1 71 71 GLN CA C 13 60.100 0.20 1.000 1 . . . B 71 GLN CA . 18868 1 291 . 1 1 71 71 GLN CB C 13 27.900 0.20 1.000 1 . . . B 71 GLN CB . 18868 1 292 . 1 1 71 71 GLN N N 15 117.576 0.20 1.000 1 . . . B 71 GLN N . 18868 1 293 . 1 1 72 72 GLU H H 1 8.631 0.02 1.000 1 . . . B 72 GLU H . 18868 1 294 . 1 1 72 72 GLU C C 13 179.001 0.20 1.000 1 . . . B 72 GLU C . 18868 1 295 . 1 1 72 72 GLU CA C 13 58.700 0.20 1.000 1 . . . B 72 GLU CA . 18868 1 296 . 1 1 72 72 GLU N N 15 119.971 0.20 1.000 1 . . . B 72 GLU N . 18868 1 297 . 1 1 73 73 TYR H H 1 7.721 0.02 1.000 1 . . . B 73 TYR H . 18868 1 298 . 1 1 73 73 TYR C C 13 180.040 0.20 0.990 1 . . . B 73 TYR C . 18868 1 299 . 1 1 73 73 TYR N N 15 120.475 0.20 1.000 1 . . . B 73 TYR N . 18868 1 300 . 1 1 74 74 VAL H H 1 8.147 0.02 0.990 1 . . . B 74 VAL H . 18868 1 301 . 1 1 74 74 VAL C C 13 178.463 0.20 0.492 1 . . . B 74 VAL C . 18868 1 302 . 1 1 74 74 VAL CA C 13 60.200 0.20 1.000 1 . . . B 74 VAL CA . 18868 1 303 . 1 1 74 74 VAL CB C 13 33.800 0.20 1.000 1 . . . B 74 VAL CB . 18868 1 304 . 1 1 74 74 VAL N N 15 119.604 0.20 0.990 1 . . . B 74 VAL N . 18868 1 305 . 1 1 75 75 THR H H 1 8.234 0.02 0.492 1 . . . B 75 THR H . 18868 1 306 . 1 1 75 75 THR C C 13 179.971 0.20 1.000 1 . . . B 75 THR C . 18868 1 307 . 1 1 75 75 THR CA C 13 60.600 0.20 1.000 1 . . . B 75 THR CA . 18868 1 308 . 1 1 75 75 THR N N 15 116.488 0.20 0.492 1 . . . B 75 THR N . 18868 1 309 . 1 1 76 76 PHE H H 1 7.864 0.02 1.000 1 . . . B 76 PHE H . 18868 1 310 . 1 1 76 76 PHE C C 13 177.695 0.20 1.000 1 . . . B 76 PHE C . 18868 1 311 . 1 1 76 76 PHE CA C 13 60.000 0.20 1.000 1 . . . B 76 PHE CA . 18868 1 312 . 1 1 76 76 PHE N N 15 116.963 0.20 1.000 1 . . . B 76 PHE N . 18868 1 313 . 1 1 77 77 LEU H H 1 7.913 0.02 1.000 1 . . . B 77 LEU H . 18868 1 314 . 1 1 77 77 LEU C C 13 180.668 0.20 1.000 1 . . . B 77 LEU C . 18868 1 315 . 1 1 77 77 LEU CA C 13 57.800 0.20 1.000 1 . . . B 77 LEU CA . 18868 1 316 . 1 1 77 77 LEU N N 15 117.568 0.20 1.000 1 . . . B 77 LEU N . 18868 1 317 . 1 1 78 78 GLY H H 1 8.057 0.02 1.000 1 . . . B 78 GLY H . 18868 1 318 . 1 1 78 78 GLY C C 13 176.062 0.20 1.000 1 . . . B 78 GLY C . 18868 1 319 . 1 1 78 78 GLY CA C 13 47.600 0.20 1.000 1 . . . B 78 GLY CA . 18868 1 320 . 1 1 78 78 GLY N N 15 104.257 0.20 1.000 1 . . . B 78 GLY N . 18868 1 321 . 1 1 79 79 ALA H H 1 7.804 0.02 1.000 1 . . . B 79 ALA H . 18868 1 322 . 1 1 79 79 ALA C C 13 182.313 0.20 1.000 1 . . . B 79 ALA C . 18868 1 323 . 1 1 79 79 ALA CA C 13 55.100 0.20 1.000 1 . . . B 79 ALA CA . 18868 1 324 . 1 1 79 79 ALA N N 15 124.122 0.20 1.000 1 . . . B 79 ALA N . 18868 1 325 . 1 1 80 80 LEU H H 1 8.045 0.02 1.000 1 . . . B 80 LEU H . 18868 1 326 . 1 1 80 80 LEU C C 13 178.389 0.20 1.000 1 . . . B 80 LEU C . 18868 1 327 . 1 1 80 80 LEU CA C 13 57.400 0.20 1.000 1 . . . B 80 LEU CA . 18868 1 328 . 1 1 80 80 LEU N N 15 117.976 0.20 1.000 1 . . . B 80 LEU N . 18868 1 329 . 1 1 81 81 ALA H H 1 8.152 0.02 1.000 1 . . . B 81 ALA H . 18868 1 330 . 1 1 81 81 ALA C C 13 181.617 0.20 1.000 1 . . . B 81 ALA C . 18868 1 331 . 1 1 81 81 ALA CA C 13 55.300 0.20 1.000 1 . . . B 81 ALA CA . 18868 1 332 . 1 1 81 81 ALA N N 15 121.199 0.20 1.000 1 . . . B 81 ALA N . 18868 1 333 . 1 1 82 82 LEU H H 1 7.238 0.02 1.000 1 . . . B 82 LEU H . 18868 1 334 . 1 1 82 82 LEU C C 13 180.828 0.20 1.000 1 . . . B 82 LEU C . 18868 1 335 . 1 1 82 82 LEU CA C 13 58.800 0.20 1.000 1 . . . B 82 LEU CA . 18868 1 336 . 1 1 82 82 LEU N N 15 117.392 0.20 1.000 1 . . . B 82 LEU N . 18868 1 337 . 1 1 83 83 ILE H H 1 8.726 0.02 1.000 1 . . . B 83 ILE H . 18868 1 338 . 1 1 83 83 ILE C C 13 177.495 0.20 1.000 1 . . . B 83 ILE C . 18868 1 339 . 1 1 83 83 ILE CA C 13 60.500 0.20 1.000 1 . . . B 83 ILE CA . 18868 1 340 . 1 1 83 83 ILE N N 15 124.342 0.20 1.000 1 . . . B 83 ILE N . 18868 1 341 . 1 1 84 84 TYR H H 1 8.241 0.02 1.000 1 . . . B 84 TYR H . 18868 1 342 . 1 1 84 84 TYR C C 13 177.236 0.20 1.000 1 . . . B 84 TYR C . 18868 1 343 . 1 1 84 84 TYR CA C 13 56.900 0.20 1.000 1 . . . B 84 TYR CA . 18868 1 344 . 1 1 84 84 TYR N N 15 120.026 0.20 1.000 1 . . . B 84 TYR N . 18868 1 345 . 1 1 85 85 ASN H H 1 7.681 0.02 1.000 1 . . . B 85 ASN H . 18868 1 346 . 1 1 85 85 ASN C C 13 175.508 0.20 1.000 1 . . . B 85 ASN C . 18868 1 347 . 1 1 85 85 ASN CA C 13 56.600 0.20 1.000 1 . . . B 85 ASN CA . 18868 1 348 . 1 1 85 85 ASN N N 15 117.125 0.20 1.000 1 . . . B 85 ASN N . 18868 1 349 . 1 1 86 86 GLU H H 1 8.790 0.02 1.000 1 . . . B 86 GLU H . 18868 1 350 . 1 1 86 86 GLU C C 13 177.821 0.20 0.137 1 . . . B 86 GLU C . 18868 1 351 . 1 1 86 86 GLU N N 15 119.756 0.20 1.000 1 . . . B 86 GLU N . 18868 1 352 . 1 1 87 87 ALA H H 1 7.714 0.02 0.137 1 . . . B 87 ALA H . 18868 1 353 . 1 1 87 87 ALA N N 15 124.638 0.20 0.137 1 . . . B 87 ALA N . 18868 1 354 . 1 1 88 88 LEU H H 1 7.854 0.02 0.187 1 . . . B 88 LEU H . 18868 1 355 . 1 1 88 88 LEU CA C 13 57.900 0.20 1.000 1 . . . B 88 LEU CA . 18868 1 356 . 1 1 88 88 LEU N N 15 118.552 0.20 0.187 1 . . . B 88 LEU N . 18868 1 357 . 1 1 89 89 LYS H H 1 8.384 0.02 0.566 1 . . . B 89 LYS H . 18868 1 358 . 1 1 89 89 LYS C C 13 177.332 0.20 0.990 1 . . . B 89 LYS C . 18868 1 359 . 1 1 89 89 LYS CA C 13 56.900 0.20 1.000 1 . . . B 89 LYS CA . 18868 1 360 . 1 1 89 89 LYS CE C 13 42.100 0.20 0.161 1 . . . B 89 LYS CE . 18868 1 361 . 1 1 89 89 LYS N N 15 118.627 0.20 0.566 1 . . . B 89 LYS N . 18868 1 362 . 1 1 90 90 GLY H H 1 7.685 0.02 0.990 1 . . . B 90 GLY H . 18868 1 363 . 1 1 90 90 GLY N N 15 114.718 0.20 0.990 1 . . . B 90 GLY N . 18868 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 18868 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18868 2 2 '3D HNCA' . . . 18868 2 3 '3D HN(CO)CA' . . . 18868 2 4 '3D HNCACB' . . . 18868 2 5 '3D CBCA(CO)NH' . . . 18868 2 6 '3D HNCO' . . . 18868 2 7 '3D HCACO' . . . 18868 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA H H 1 7.854 0.02 0.019 1 . . . B 2 ALA H . 18868 2 2 . 1 1 2 2 ALA N N 15 118.552 0.20 0.019 1 . . . B 2 ALA N . 18868 2 3 . 1 1 3 3 SER H H 1 8.384 0.02 0.130 1 . . . B 3 SER H . 18868 2 4 . 1 1 3 3 SER N N 15 118.627 0.20 0.130 1 . . . B 3 SER N . 18868 2 5 . 1 1 18 18 LYS CE C 13 42.000 0.20 0.158 1 . . . B 18 LYS CE . 18868 2 6 . 1 1 22 22 ARG CD C 13 43.400 0.20 0.148 1 . . . B 22 ARG CD . 18868 2 7 . 1 1 26 26 LYS CA C 13 57.500 0.20 0.170 1 . . . B 26 LYS CA . 18868 2 8 . 1 1 26 26 LYS CE C 13 42.000 0.20 0.158 1 . . . B 26 LYS CE . 18868 2 9 . 1 1 27 27 HIS N N 15 112.780 0.20 0.001 1 . . . B 27 HIS N . 18868 2 10 . 1 1 27 27 HIS H H 1 8.241 0.02 0.001 1 . . . B 27 HIS H . 18868 2 11 . 1 1 31 31 LYS CA C 13 57.800 0.20 0.068 1 . . . B 31 LYS CA . 18868 2 12 . 1 1 31 31 LYS CE C 13 42.000 0.20 0.158 1 . . . B 31 LYS CE . 18868 2 13 . 1 1 32 32 LYS CE C 13 42.000 0.20 0.158 1 . . . B 32 LYS CE . 18868 2 14 . 1 1 34 34 LEU CA C 13 55.300 0.20 0.253 1 . . . B 34 LEU CA . 18868 2 15 . 1 1 35 35 LYS CE C 13 42.000 0.20 0.158 1 . . . B 35 LYS CE . 18868 2 16 . 1 1 40 40 LYS CE C 13 42.000 0.20 0.158 1 . . . B 40 LYS CE . 18868 2 17 . 1 1 47 47 LYS CE C 13 42.000 0.20 0.158 1 . . . B 47 LYS CE . 18868 2 18 . 1 1 49 49 GLN CA C 13 55.800 0.20 0.242 1 . . . B 49 GLN CA . 18868 2 19 . 1 1 53 53 ILE CA C 13 59.000 0.20 0.066 1 . . . B 53 ILE CA . 18868 2 20 . 1 1 55 55 ARG CD C 13 43.400 0.20 0.148 1 . . . B 55 ARG CD . 18868 2 21 . 1 1 62 62 ARG CD C 13 43.400 0.20 0.148 1 . . . B 62 ARG CD . 18868 2 22 . 1 1 64 64 LYS CE C 13 42.000 0.20 0.158 1 . . . B 64 LYS CE . 18868 2 23 . 1 1 74 74 VAL C C 13 177.165 0.20 0.463 1 . . . B 74 VAL C . 18868 2 24 . 1 1 75 75 THR H H 1 8.241 0.02 0.463 1 . . . B 75 THR H . 18868 2 25 . 1 1 75 75 THR N N 15 112.780 0.20 0.463 1 . . . B 75 THR N . 18868 2 26 . 1 1 87 87 ALA H H 1 8.384 0.02 0.008 1 . . . B 87 ALA H . 18868 2 27 . 1 1 87 87 ALA N N 15 118.627 0.20 0.008 1 . . . B 87 ALA N . 18868 2 28 . 1 1 88 88 LEU H H 1 8.384 0.02 0.097 1 . . . B 88 LEU H . 18868 2 29 . 1 1 88 88 LEU N N 15 118.627 0.20 0.097 1 . . . B 88 LEU N . 18868 2 30 . 1 1 89 89 LYS H H 1 8.241 0.02 0.145 1 . . . B 89 LYS H . 18868 2 31 . 1 1 89 89 LYS CE C 13 42.000 0.20 0.158 1 . . . B 89 LYS CE . 18868 2 32 . 1 1 89 89 LYS N N 15 112.780 0.20 0.145 1 . . . B 89 LYS N . 18868 2 stop_ save_ save_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 18868 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18868 3 2 '3D HNCA' . . . 18868 3 3 '3D HN(CO)CA' . . . 18868 3 4 '3D HNCACB' . . . 18868 3 5 '3D CBCA(CO)NH' . . . 18868 3 6 '3D HNCO' . . . 18868 3 7 '3D HCACO' . . . 18868 3 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 2 2 ALA H H 1 8.384 0.02 0.010 1 . . . B 2 ALA H . 18868 3 2 . 1 1 2 2 ALA N N 15 118.627 0.20 0.010 1 . . . B 2 ALA N . 18868 3 3 . 1 1 18 18 LYS CE C 13 41.900 0.20 0.134 1 . . . B 18 LYS CE . 18868 3 4 . 1 1 22 22 ARG CD C 13 43.200 0.20 0.135 1 . . . B 22 ARG CD . 18868 3 5 . 1 1 26 26 LYS CA C 13 57.600 0.20 0.120 1 . . . B 26 LYS CA . 18868 3 6 . 1 1 26 26 LYS CE C 13 41.900 0.20 0.134 1 . . . B 26 LYS CE . 18868 3 7 . 1 1 31 31 LYS CE C 13 41.900 0.20 0.134 1 . . . B 31 LYS CE . 18868 3 8 . 1 1 32 32 LYS CE C 13 41.900 0.20 0.134 1 . . . B 32 LYS CE . 18868 3 9 . 1 1 34 34 LEU CA C 13 58.200 0.20 0.067 1 . . . B 34 LEU CA . 18868 3 10 . 1 1 35 35 LYS CE C 13 41.900 0.20 0.134 1 . . . B 35 LYS CE . 18868 3 11 . 1 1 40 40 LYS CE C 13 41.900 0.20 0.134 1 . . . B 40 LYS CE . 18868 3 12 . 1 1 47 47 LYS CE C 13 41.900 0.20 0.134 1 . . . B 47 LYS CE . 18868 3 13 . 1 1 55 55 ARG CD C 13 43.200 0.20 0.135 1 . . . B 55 ARG CD . 18868 3 14 . 1 1 62 62 ARG CD C 13 43.200 0.20 0.135 1 . . . B 62 ARG CD . 18868 3 15 . 1 1 64 64 LYS CE C 13 41.900 0.20 0.134 1 . . . B 64 LYS CE . 18868 3 16 . 1 1 74 74 VAL C C 13 177.821 0.20 0.005 1 . . . B 74 VAL C . 18868 3 17 . 1 1 75 75 THR H H 1 7.714 0.02 0.005 1 . . . B 75 THR H . 18868 3 18 . 1 1 75 75 THR N N 15 124.638 0.20 0.005 1 . . . B 75 THR N . 18868 3 19 . 1 1 87 87 ALA H H 1 7.854 0.02 0.007 1 . . . B 87 ALA H . 18868 3 20 . 1 1 87 87 ALA N N 15 118.552 0.20 0.007 1 . . . B 87 ALA N . 18868 3 21 . 1 1 89 89 LYS H H 1 7.854 0.02 0.068 1 . . . B 89 LYS H . 18868 3 22 . 1 1 89 89 LYS CE C 13 41.900 0.20 0.134 1 . . . B 89 LYS CE . 18868 3 23 . 1 1 89 89 LYS N N 15 118.552 0.20 0.068 1 . . . B 89 LYS N . 18868 3 stop_ save_ save_assigned_chem_shift_list_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_4 _Assigned_chem_shift_list.Entry_ID 18868 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18868 4 2 '3D HNCA' . . . 18868 4 3 '3D HN(CO)CA' . . . 18868 4 4 '3D HNCACB' . . . 18868 4 5 '3D CBCA(CO)NH' . . . 18868 4 6 '3D HNCO' . . . 18868 4 7 '3D HCACO' . . . 18868 4 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 18 18 LYS CE C 13 42.200 0.20 0.119 1 . . . B 18 LYS CE . 18868 4 2 . 1 1 22 22 ARG CD C 13 43.500 0.20 0.117 1 . . . B 22 ARG CD . 18868 4 3 . 1 1 26 26 LYS CE C 13 42.200 0.20 0.119 1 . . . B 26 LYS CE . 18868 4 4 . 1 1 31 31 LYS CE C 13 42.200 0.20 0.119 1 . . . B 31 LYS CE . 18868 4 5 . 1 1 32 32 LYS CE C 13 42.200 0.20 0.119 1 . . . B 32 LYS CE . 18868 4 6 . 1 1 35 35 LYS CE C 13 42.200 0.20 0.119 1 . . . B 35 LYS CE . 18868 4 7 . 1 1 40 40 LYS CE C 13 42.200 0.20 0.119 1 . . . B 40 LYS CE . 18868 4 8 . 1 1 47 47 LYS CE C 13 42.200 0.20 0.119 1 . . . B 47 LYS CE . 18868 4 9 . 1 1 55 55 ARG CD C 13 43.500 0.20 0.117 1 . . . B 55 ARG CD . 18868 4 10 . 1 1 62 62 ARG CD C 13 43.500 0.20 0.117 1 . . . B 62 ARG CD . 18868 4 11 . 1 1 64 64 LYS CE C 13 42.200 0.20 0.119 1 . . . B 64 LYS CE . 18868 4 12 . 1 1 87 87 ALA H H 1 8.241 0.02 0.006 1 . . . B 87 ALA H . 18868 4 13 . 1 1 87 87 ALA N N 15 112.780 0.20 0.006 1 . . . B 87 ALA N . 18868 4 14 . 1 1 89 89 LYS CE C 13 42.200 0.20 0.119 1 . . . B 89 LYS CE . 18868 4 stop_ save_ save_assigned_chem_shift_list_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_5 _Assigned_chem_shift_list.Entry_ID 18868 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18868 5 2 '3D HNCA' . . . 18868 5 3 '3D HN(CO)CA' . . . 18868 5 4 '3D HNCACB' . . . 18868 5 5 '3D CBCA(CO)NH' . . . 18868 5 6 '3D HNCO' . . . 18868 5 7 '3D HCACO' . . . 18868 5 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 18 18 LYS CE C 13 41.800 0.20 0.107 1 . . . B 18 LYS CE . 18868 5 2 . 1 1 26 26 LYS CE C 13 41.800 0.20 0.107 1 . . . B 26 LYS CE . 18868 5 3 . 1 1 31 31 LYS CE C 13 41.800 0.20 0.107 1 . . . B 31 LYS CE . 18868 5 4 . 1 1 32 32 LYS CE C 13 41.800 0.20 0.107 1 . . . B 32 LYS CE . 18868 5 5 . 1 1 35 35 LYS CE C 13 41.800 0.20 0.107 1 . . . B 35 LYS CE . 18868 5 6 . 1 1 40 40 LYS CE C 13 41.800 0.20 0.107 1 . . . B 40 LYS CE . 18868 5 7 . 1 1 47 47 LYS CE C 13 41.800 0.20 0.107 1 . . . B 47 LYS CE . 18868 5 8 . 1 1 64 64 LYS CE C 13 41.800 0.20 0.107 1 . . . B 64 LYS CE . 18868 5 9 . 1 1 89 89 LYS CE C 13 41.800 0.20 0.107 1 . . . B 89 LYS CE . 18868 5 stop_ save_