data_26956 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26956 _Entry.Title ; Backbone assignment of S100A4 and C-ERMAD fragment of ezrin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-11-24 _Entry.Accession_date 2016-11-24 _Entry.Last_release_date 2016-11-28 _Entry.Original_release_date 2016-11-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Gyula Palfy . . . . 26956 2 Andrea Bodor . . . . 26956 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26956 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 89 26956 '1H chemical shifts' 89 26956 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 . . 2017-05-23 . original BMRB . 26956 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26946 'C-terminal truncated S100A4, apo form' 26956 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26956 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28493957 _Citation.Full_citation . _Citation.Title ; Ezrin interacts with S100A4 via both its N- and C-terminal domains ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 12 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1932-6203 _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 e0177489 _Citation.Page_last e0177489 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Beata Biri-Kovacs . . . . 26956 1 2 Bence Kiss . . . . 26956 1 3 Henrietta Vadaszi . . . . 26956 1 4 Gergo Gogl . . . . 26956 1 5 Gyula Palfy . . . . 26956 1 6 Laszlo Homolya . . . . 26956 1 7 Andrea Bodor . . . . 26956 1 8 Laszlo Nyitray . . . . 26956 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26956 _Assembly.ID 1 _Assembly.Name 'Ca-S100A4d9-C-ERMAD complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 'S100A4d9, 1' 1 $S100A4d9 A . yes native no no '#1' . . 26956 1 2 'S100A4d9, 2' 1 $S100A4d9 B . yes native no no '#2' . . 26956 1 3 C-ERMAD 2 $C-ERMAD C . no 'intrinsically disordered' no no . . . 26956 1 4 'CALCIUM ION, 1' 3 $entity_CA D . no na no no . . . 26956 1 5 'CALCIUM ION, 2' 3 $entity_CA E . no na no no . . . 26956 1 6 'CALCIUM ION, 3' 3 $entity_CA F . no na no no . . . 26956 1 7 'CALCIUM ION, 4' 3 $entity_CA G . no na no no . . . 26956 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 2MRD . . 'solution NMR' . . 'only for S100A4' 26956 1 yes PDB 2Q91 . . X-ray 1.63 . 'only for S100A4' 26956 1 yes PDB 3C1V . . X-ray 1.5 . 'only for S100A4' 26956 1 yes PDB 3CGA . . X-ray 2.03 . 'only for S100A4' 26956 1 yes PDB 3KO0 . . X-ray 2.3 . 'only for S100A4' 26956 1 yes PDB 4HSZ . . X-ray 2.25 . 'only for S100A4' 26956 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S100A4d9 _Entity.Sf_category entity _Entity.Sf_framecode S100A4d9 _Entity.Entry_ID 26956 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S100A4d9 _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 ; GSHMACPLEKALDVMVSTFH KYSGKEGDKFKLNKSELKEL LTRELPSFLGKRTDEAAFQK LMSNLDSNRDNEVDFQEYCV FLSCIAMMCNEFFEG ; _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 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10884.45 _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 . yes UNP P26447 . . . . . . . . . . . . . . . . 26956 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 -2 GLY . 26956 1 2 -1 SER . 26956 1 3 0 HIS . 26956 1 4 1 MET . 26956 1 5 2 ALA . 26956 1 6 3 CYS . 26956 1 7 4 PRO . 26956 1 8 5 LEU . 26956 1 9 6 GLU . 26956 1 10 7 LYS . 26956 1 11 8 ALA . 26956 1 12 9 LEU . 26956 1 13 10 ASP . 26956 1 14 11 VAL . 26956 1 15 12 MET . 26956 1 16 13 VAL . 26956 1 17 14 SER . 26956 1 18 15 THR . 26956 1 19 16 PHE . 26956 1 20 17 HIS . 26956 1 21 18 LYS . 26956 1 22 19 TYR . 26956 1 23 20 SER . 26956 1 24 21 GLY . 26956 1 25 22 LYS . 26956 1 26 23 GLU . 26956 1 27 24 GLY . 26956 1 28 25 ASP . 26956 1 29 26 LYS . 26956 1 30 27 PHE . 26956 1 31 28 LYS . 26956 1 32 29 LEU . 26956 1 33 30 ASN . 26956 1 34 31 LYS . 26956 1 35 32 SER . 26956 1 36 33 GLU . 26956 1 37 34 LEU . 26956 1 38 35 LYS . 26956 1 39 36 GLU . 26956 1 40 37 LEU . 26956 1 41 38 LEU . 26956 1 42 39 THR . 26956 1 43 40 ARG . 26956 1 44 41 GLU . 26956 1 45 42 LEU . 26956 1 46 43 PRO . 26956 1 47 44 SER . 26956 1 48 45 PHE . 26956 1 49 46 LEU . 26956 1 50 47 GLY . 26956 1 51 48 LYS . 26956 1 52 49 ARG . 26956 1 53 50 THR . 26956 1 54 51 ASP . 26956 1 55 52 GLU . 26956 1 56 53 ALA . 26956 1 57 54 ALA . 26956 1 58 55 PHE . 26956 1 59 56 GLN . 26956 1 60 57 LYS . 26956 1 61 58 LEU . 26956 1 62 59 MET . 26956 1 63 60 SER . 26956 1 64 61 ASN . 26956 1 65 62 LEU . 26956 1 66 63 ASP . 26956 1 67 64 SER . 26956 1 68 65 ASN . 26956 1 69 66 ARG . 26956 1 70 67 ASP . 26956 1 71 68 ASN . 26956 1 72 69 GLU . 26956 1 73 70 VAL . 26956 1 74 71 ASP . 26956 1 75 72 PHE . 26956 1 76 73 GLN . 26956 1 77 74 GLU . 26956 1 78 75 TYR . 26956 1 79 76 CYS . 26956 1 80 77 VAL . 26956 1 81 78 PHE . 26956 1 82 79 LEU . 26956 1 83 80 SER . 26956 1 84 81 CYS . 26956 1 85 82 ILE . 26956 1 86 83 ALA . 26956 1 87 84 MET . 26956 1 88 85 MET . 26956 1 89 86 CYS . 26956 1 90 87 ASN . 26956 1 91 88 GLU . 26956 1 92 89 PHE . 26956 1 93 90 PHE . 26956 1 94 91 GLU . 26956 1 95 92 GLY . 26956 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 . GLY 1 1 26956 1 . SER 2 2 26956 1 . HIS 3 3 26956 1 . MET 4 4 26956 1 . ALA 5 5 26956 1 . CYS 6 6 26956 1 . PRO 7 7 26956 1 . LEU 8 8 26956 1 . GLU 9 9 26956 1 . LYS 10 10 26956 1 . ALA 11 11 26956 1 . LEU 12 12 26956 1 . ASP 13 13 26956 1 . VAL 14 14 26956 1 . MET 15 15 26956 1 . VAL 16 16 26956 1 . SER 17 17 26956 1 . THR 18 18 26956 1 . PHE 19 19 26956 1 . HIS 20 20 26956 1 . LYS 21 21 26956 1 . TYR 22 22 26956 1 . SER 23 23 26956 1 . GLY 24 24 26956 1 . LYS 25 25 26956 1 . GLU 26 26 26956 1 . GLY 27 27 26956 1 . ASP 28 28 26956 1 . LYS 29 29 26956 1 . PHE 30 30 26956 1 . LYS 31 31 26956 1 . LEU 32 32 26956 1 . ASN 33 33 26956 1 . LYS 34 34 26956 1 . SER 35 35 26956 1 . GLU 36 36 26956 1 . LEU 37 37 26956 1 . LYS 38 38 26956 1 . GLU 39 39 26956 1 . LEU 40 40 26956 1 . LEU 41 41 26956 1 . THR 42 42 26956 1 . ARG 43 43 26956 1 . GLU 44 44 26956 1 . LEU 45 45 26956 1 . PRO 46 46 26956 1 . SER 47 47 26956 1 . PHE 48 48 26956 1 . LEU 49 49 26956 1 . GLY 50 50 26956 1 . LYS 51 51 26956 1 . ARG 52 52 26956 1 . THR 53 53 26956 1 . ASP 54 54 26956 1 . GLU 55 55 26956 1 . ALA 56 56 26956 1 . ALA 57 57 26956 1 . PHE 58 58 26956 1 . GLN 59 59 26956 1 . LYS 60 60 26956 1 . LEU 61 61 26956 1 . MET 62 62 26956 1 . SER 63 63 26956 1 . ASN 64 64 26956 1 . LEU 65 65 26956 1 . ASP 66 66 26956 1 . SER 67 67 26956 1 . ASN 68 68 26956 1 . ARG 69 69 26956 1 . ASP 70 70 26956 1 . ASN 71 71 26956 1 . GLU 72 72 26956 1 . VAL 73 73 26956 1 . ASP 74 74 26956 1 . PHE 75 75 26956 1 . GLN 76 76 26956 1 . GLU 77 77 26956 1 . TYR 78 78 26956 1 . CYS 79 79 26956 1 . VAL 80 80 26956 1 . PHE 81 81 26956 1 . LEU 82 82 26956 1 . SER 83 83 26956 1 . CYS 84 84 26956 1 . ILE 85 85 26956 1 . ALA 86 86 26956 1 . MET 87 87 26956 1 . MET 88 88 26956 1 . CYS 89 89 26956 1 . ASN 90 90 26956 1 . GLU 91 91 26956 1 . PHE 92 92 26956 1 . PHE 93 93 26956 1 . GLU 94 94 26956 1 . GLY 95 95 26956 1 stop_ save_ save_C-ERMAD _Entity.Sf_category entity _Entity.Sf_framecode C-ERMAD _Entity.Entry_ID 26956 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name C-ERMAD _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 ; GSCKRITEAEKNERVQRQLL TLSSELSQARDENKRTHNDI IHNENMRQGRDKYKTLRQIR QGNTKQRIDEFEAL ; _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 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8824.83 _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 . yes UNP P15311 . . . . . . . . . . . . . . . . 26956 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 -2 GLY . 26956 2 2 -1 SER . 26956 2 3 0 CYS . 26956 2 4 516 LYS . 26956 2 5 517 ARG . 26956 2 6 518 ILE . 26956 2 7 519 THR . 26956 2 8 520 GLU . 26956 2 9 521 ALA . 26956 2 10 522 GLU . 26956 2 11 523 LYS . 26956 2 12 524 ASN . 26956 2 13 525 GLU . 26956 2 14 526 ARG . 26956 2 15 527 VAL . 26956 2 16 528 GLN . 26956 2 17 529 ARG . 26956 2 18 530 GLN . 26956 2 19 531 LEU . 26956 2 20 532 LEU . 26956 2 21 533 THR . 26956 2 22 534 LEU . 26956 2 23 535 SER . 26956 2 24 536 SER . 26956 2 25 537 GLU . 26956 2 26 538 LEU . 26956 2 27 539 SER . 26956 2 28 540 GLN . 26956 2 29 541 ALA . 26956 2 30 542 ARG . 26956 2 31 543 ASP . 26956 2 32 544 GLU . 26956 2 33 545 ASN . 26956 2 34 546 LYS . 26956 2 35 547 ARG . 26956 2 36 548 THR . 26956 2 37 549 HIS . 26956 2 38 550 ASN . 26956 2 39 551 ASP . 26956 2 40 552 ILE . 26956 2 41 553 ILE . 26956 2 42 554 HIS . 26956 2 43 555 ASN . 26956 2 44 556 GLU . 26956 2 45 557 ASN . 26956 2 46 558 MET . 26956 2 47 559 ARG . 26956 2 48 560 GLN . 26956 2 49 561 GLY . 26956 2 50 562 ARG . 26956 2 51 563 ASP . 26956 2 52 564 LYS . 26956 2 53 565 TYR . 26956 2 54 566 LYS . 26956 2 55 567 THR . 26956 2 56 568 LEU . 26956 2 57 569 ARG . 26956 2 58 570 GLN . 26956 2 59 571 ILE . 26956 2 60 572 ARG . 26956 2 61 573 GLN . 26956 2 62 574 GLY . 26956 2 63 575 ASN . 26956 2 64 576 THR . 26956 2 65 577 LYS . 26956 2 66 578 GLN . 26956 2 67 579 ARG . 26956 2 68 580 ILE . 26956 2 69 581 ASP . 26956 2 70 582 GLU . 26956 2 71 583 PHE . 26956 2 72 584 GLU . 26956 2 73 585 ALA . 26956 2 74 586 LEU . 26956 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 . GLY 1 1 26956 2 . SER 2 2 26956 2 . CYS 3 3 26956 2 . LYS 4 4 26956 2 . ARG 5 5 26956 2 . ILE 6 6 26956 2 . THR 7 7 26956 2 . GLU 8 8 26956 2 . ALA 9 9 26956 2 . GLU 10 10 26956 2 . LYS 11 11 26956 2 . ASN 12 12 26956 2 . GLU 13 13 26956 2 . ARG 14 14 26956 2 . VAL 15 15 26956 2 . GLN 16 16 26956 2 . ARG 17 17 26956 2 . GLN 18 18 26956 2 . LEU 19 19 26956 2 . LEU 20 20 26956 2 . THR 21 21 26956 2 . LEU 22 22 26956 2 . SER 23 23 26956 2 . SER 24 24 26956 2 . GLU 25 25 26956 2 . LEU 26 26 26956 2 . SER 27 27 26956 2 . GLN 28 28 26956 2 . ALA 29 29 26956 2 . ARG 30 30 26956 2 . ASP 31 31 26956 2 . GLU 32 32 26956 2 . ASN 33 33 26956 2 . LYS 34 34 26956 2 . ARG 35 35 26956 2 . THR 36 36 26956 2 . HIS 37 37 26956 2 . ASN 38 38 26956 2 . ASP 39 39 26956 2 . ILE 40 40 26956 2 . ILE 41 41 26956 2 . HIS 42 42 26956 2 . ASN 43 43 26956 2 . GLU 44 44 26956 2 . ASN 45 45 26956 2 . MET 46 46 26956 2 . ARG 47 47 26956 2 . GLN 48 48 26956 2 . GLY 49 49 26956 2 . ARG 50 50 26956 2 . ASP 51 51 26956 2 . LYS 52 52 26956 2 . TYR 53 53 26956 2 . LYS 54 54 26956 2 . THR 55 55 26956 2 . LEU 56 56 26956 2 . ARG 57 57 26956 2 . GLN 58 58 26956 2 . ILE 59 59 26956 2 . ARG 60 60 26956 2 . GLN 61 61 26956 2 . GLY 62 62 26956 2 . ASN 63 63 26956 2 . THR 64 64 26956 2 . LYS 65 65 26956 2 . GLN 66 66 26956 2 . ARG 67 67 26956 2 . ILE 68 68 26956 2 . ASP 69 69 26956 2 . GLU 70 70 26956 2 . PHE 71 71 26956 2 . GLU 72 72 26956 2 . ALA 73 73 26956 2 . LEU 74 74 26956 2 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 26956 _Entity.ID 3 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 26956 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 26956 3 CA 'Three letter code' 26956 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 26956 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 26956 _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 $S100A4d9 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 26956 1 2 2 $C-ERMAD . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 26956 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 26956 _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 $S100A4d9 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET . . . 26956 1 2 2 $C-ERMAD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET . . . 26956 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 26956 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 26956 CA InChI=1S/Ca/q+2 InChI InChI 1.03 26956 CA [Ca++] SMILES CACTVS 3.341 26956 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 26956 CA [Ca+2] SMILES ACDLabs 10.04 26956 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 26956 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26956 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 26956 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26956 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 26956 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26956 _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 S100A4d9 '[U-100% 15N]' . . 1 $S100A4d9 . . 0.4 . . mM . . . . 26956 1 2 C-ERMAD 'natural abundance' . . 2 $C-ERMAD . . 0.6 . . mM . . . . 26956 1 3 MES 'natural abundance' . . . . . . 20 . . mM . . . . 26956 1 4 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 26956 1 5 CaCl2 'natural abundance' . . . . . . 10 . . mM . . . . 26956 1 6 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 26956 1 7 NaN3 'natural abundance' . . . . . . 3 . . mM . . . . 26956 1 8 D2O '[U-100% 2H]' . . . . . . 50 . . uL . . . . 26956 1 9 DSS 'natural abundance' . . . . . . 5 . . uL . . . . 26956 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 26956 _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' 0.17 . M 26956 1 pH 6.0 . pH 26956 1 pressure 1 . atm 26956 1 temperature 300 . K 26956 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26956 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26956 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26956 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26956 _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 . . 26956 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26956 2 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 26956 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _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 26956 _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 Bruker 'Avance III' . 700 . . . 26956 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 26956 _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' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26956 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 26956 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 26956 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26956 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 26956 _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' . . . 26956 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 3 3 HIS H H 1 8.688 . . . . . . . 0 H H . 26956 1 2 . 1 1 3 3 HIS N N 15 121.158 . . . . . . . 0 H N . 26956 1 3 . 1 1 4 4 MET H H 1 8.409 . . . . . . . 1 M H . 26956 1 4 . 1 1 4 4 MET N N 15 122.081 . . . . . . . 1 M N . 26956 1 5 . 1 1 5 5 ALA H H 1 8.414 . . . . . . . 2 A H . 26956 1 6 . 1 1 5 5 ALA N N 15 125.472 . . . . . . . 2 A N . 26956 1 7 . 1 1 6 6 CYS H H 1 8.787 . . . . . . . 3 C H . 26956 1 8 . 1 1 6 6 CYS N N 15 120.581 . . . . . . . 3 C N . 26956 1 9 . 1 1 8 8 LEU H H 1 10.694 . . . . . . . 5 L H . 26956 1 10 . 1 1 8 8 LEU N N 15 121.858 . . . . . . . 5 L N . 26956 1 11 . 1 1 9 9 GLU H H 1 7.010 . . . . . . . 6 E H . 26956 1 12 . 1 1 9 9 GLU N N 15 116.939 . . . . . . . 6 E N . 26956 1 13 . 1 1 10 10 LYS H H 1 8.117 . . . . . . . 7 K H . 26956 1 14 . 1 1 10 10 LYS N N 15 119.703 . . . . . . . 7 K N . 26956 1 15 . 1 1 11 11 ALA H H 1 8.399 . . . . . . . 8 A H . 26956 1 16 . 1 1 11 11 ALA N N 15 122.199 . . . . . . . 8 A N . 26956 1 17 . 1 1 12 12 LEU H H 1 8.550 . . . . . . . 9 L H . 26956 1 18 . 1 1 12 12 LEU N N 15 116.834 . . . . . . . 9 L N . 26956 1 19 . 1 1 13 13 ASP H H 1 8.514 . . . . . . . 10 D H . 26956 1 20 . 1 1 13 13 ASP N N 15 118.317 . . . . . . . 10 D N . 26956 1 21 . 1 1 14 14 VAL H H 1 8.573 . . . . . . . 11 V H . 26956 1 22 . 1 1 14 14 VAL N N 15 118.777 . . . . . . . 11 V N . 26956 1 23 . 1 1 15 15 MET H H 1 8.609 . . . . . . . 12 M H . 26956 1 24 . 1 1 15 15 MET N N 15 124.549 . . . . . . . 12 M N . 26956 1 25 . 1 1 16 16 VAL H H 1 8.491 . . . . . . . 13 V H . 26956 1 26 . 1 1 16 16 VAL N N 15 121.501 . . . . . . . 13 V N . 26956 1 27 . 1 1 17 17 SER H H 1 9.173 . . . . . . . 14 S H . 26956 1 28 . 1 1 17 17 SER N N 15 115.599 . . . . . . . 14 S N . 26956 1 29 . 1 1 18 18 THR H H 1 8.710 . . . . . . . 15 T H . 26956 1 30 . 1 1 18 18 THR N N 15 118.693 . . . . . . . 15 T N . 26956 1 31 . 1 1 19 19 PHE H H 1 6.981 . . . . . . . 16 F H . 26956 1 32 . 1 1 19 19 PHE N N 15 119.357 . . . . . . . 16 F N . 26956 1 33 . 1 1 20 20 HIS H H 1 7.130 . . . . . . . 17 H H . 26956 1 34 . 1 1 20 20 HIS N N 15 115.430 . . . . . . . 17 H N . 26956 1 35 . 1 1 21 21 LYS H H 1 7.892 . . . . . . . 18 K H . 26956 1 36 . 1 1 21 21 LYS N N 15 122.008 . . . . . . . 18 K N . 26956 1 37 . 1 1 22 22 TYR H H 1 6.742 . . . . . . . 19 Y H . 26956 1 38 . 1 1 22 22 TYR N N 15 113.026 . . . . . . . 19 Y N . 26956 1 39 . 1 1 23 23 SER H H 1 8.549 . . . . . . . 20 S H . 26956 1 40 . 1 1 23 23 SER N N 15 114.420 . . . . . . . 20 S N . 26956 1 41 . 1 1 24 24 GLY H H 1 7.663 . . . . . . . 21 G H . 26956 1 42 . 1 1 24 24 GLY N N 15 110.023 . . . . . . . 21 G N . 26956 1 43 . 1 1 25 25 LYS H H 1 7.172 . . . . . . . 22 K H . 26956 1 44 . 1 1 25 25 LYS N N 15 121.938 . . . . . . . 22 K N . 26956 1 45 . 1 1 26 26 GLU H H 1 9.607 . . . . . . . 23 E H . 26956 1 46 . 1 1 26 26 GLU N N 15 116.499 . . . . . . . 23 E N . 26956 1 47 . 1 1 27 27 GLY H H 1 8.990 . . . . . . . 24 G H . 26956 1 48 . 1 1 27 27 GLY N N 15 113.572 . . . . . . . 24 G N . 26956 1 49 . 1 1 28 28 ASP H H 1 8.557 . . . . . . . 25 D H . 26956 1 50 . 1 1 28 28 ASP N N 15 126.120 . . . . . . . 25 D N . 26956 1 51 . 1 1 29 29 LYS H H 1 9.433 . . . . . . . 26 K H . 26956 1 52 . 1 1 29 29 LYS N N 15 132.219 . . . . . . . 26 K N . 26956 1 53 . 1 1 30 30 PHE H H 1 9.555 . . . . . . . 27 F H . 26956 1 54 . 1 1 30 30 PHE N N 15 120.304 . . . . . . . 27 F N . 26956 1 55 . 1 1 31 31 LYS H H 1 7.130 . . . . . . . 28 K H . 26956 1 56 . 1 1 31 31 LYS N N 15 115.322 . . . . . . . 28 K N . 26956 1 57 . 1 1 32 32 LEU H H 1 9.539 . . . . . . . 29 L H . 26956 1 58 . 1 1 32 32 LEU N N 15 125.802 . . . . . . . 29 L N . 26956 1 59 . 1 1 33 33 ASN H H 1 9.653 . . . . . . . 30 N H . 26956 1 60 . 1 1 33 33 ASN N N 15 124.020 . . . . . . . 30 N N . 26956 1 61 . 1 1 34 34 LYS H H 1 8.332 . . . . . . . 31 K H . 26956 1 62 . 1 1 34 34 LYS N N 15 116.421 . . . . . . . 31 K N . 26956 1 63 . 1 1 35 35 SER H H 1 7.713 . . . . . . . 32 S H . 26956 1 64 . 1 1 35 35 SER N N 15 114.828 . . . . . . . 32 S N . 26956 1 65 . 1 1 36 36 GLU H H 1 8.822 . . . . . . . 33 E H . 26956 1 66 . 1 1 36 36 GLU N N 15 124.114 . . . . . . . 33 E N . 26956 1 67 . 1 1 37 37 LEU H H 1 8.936 . . . . . . . 34 L H . 26956 1 68 . 1 1 37 37 LEU N N 15 118.473 . . . . . . . 34 L N . 26956 1 69 . 1 1 38 38 LYS H H 1 8.048 . . . . . . . 35 K H . 26956 1 70 . 1 1 38 38 LYS N N 15 118.548 . . . . . . . 35 K N . 26956 1 71 . 1 1 39 39 GLU H H 1 7.762 . . . . . . . 36 E H . 26956 1 72 . 1 1 39 39 GLU N N 15 121.256 . . . . . . . 36 E N . 26956 1 73 . 1 1 40 40 LEU H H 1 7.871 . . . . . . . 37 L H . 26956 1 74 . 1 1 40 40 LEU N N 15 121.159 . . . . . . . 37 L N . 26956 1 75 . 1 1 41 41 LEU H H 1 8.605 . . . . . . . 38 L H . 26956 1 76 . 1 1 41 41 LEU N N 15 118.398 . . . . . . . 38 L N . 26956 1 77 . 1 1 42 42 THR H H 1 7.878 . . . . . . . 39 T H . 26956 1 78 . 1 1 42 42 THR N N 15 108.535 . . . . . . . 39 T N . 26956 1 79 . 1 1 43 43 ARG H H 1 8.170 . . . . . . . 40 R H . 26956 1 80 . 1 1 43 43 ARG N N 15 116.413 . . . . . . . 40 R N . 26956 1 81 . 1 1 44 44 GLU H H 1 8.523 . . . . . . . 41 E H . 26956 1 82 . 1 1 44 44 GLU N N 15 112.926 . . . . . . . 41 E N . 26956 1 83 . 1 1 45 45 LEU H H 1 7.486 . . . . . . . 42 L H . 26956 1 84 . 1 1 45 45 LEU N N 15 118.357 . . . . . . . 42 L N . 26956 1 85 . 1 1 47 47 SER H H 1 9.702 . . . . . . . 44 S H . 26956 1 86 . 1 1 47 47 SER N N 15 116.963 . . . . . . . 44 S N . 26956 1 87 . 1 1 48 48 PHE H H 1 8.084 . . . . . . . 45 F H . 26956 1 88 . 1 1 48 48 PHE N N 15 119.837 . . . . . . . 45 F N . 26956 1 89 . 1 1 49 49 LEU H H 1 7.822 . . . . . . . 46 L H . 26956 1 90 . 1 1 49 49 LEU N N 15 119.374 . . . . . . . 46 L N . 26956 1 91 . 1 1 50 50 GLY H H 1 7.986 . . . . . . . 47 G H . 26956 1 92 . 1 1 50 50 GLY N N 15 107.019 . . . . . . . 47 G N . 26956 1 93 . 1 1 51 51 LYS H H 1 8.466 . . . . . . . 48 K H . 26956 1 94 . 1 1 51 51 LYS N N 15 120.519 . . . . . . . 48 K N . 26956 1 95 . 1 1 52 52 ARG H H 1 8.066 . . . . . . . 49 R H . 26956 1 96 . 1 1 52 52 ARG N N 15 119.805 . . . . . . . 49 R N . 26956 1 97 . 1 1 53 53 THR H H 1 7.973 . . . . . . . 50 T H . 26956 1 98 . 1 1 53 53 THR N N 15 112.426 . . . . . . . 50 T N . 26956 1 99 . 1 1 54 54 ASP H H 1 8.078 . . . . . . . 51 D H . 26956 1 100 . 1 1 54 54 ASP N N 15 123.167 . . . . . . . 51 D N . 26956 1 101 . 1 1 55 55 GLU H H 1 8.658 . . . . . . . 52 E H . 26956 1 102 . 1 1 55 55 GLU N N 15 122.166 . . . . . . . 52 E N . 26956 1 103 . 1 1 56 56 ALA H H 1 8.406 . . . . . . . 53 A H . 26956 1 104 . 1 1 56 56 ALA N N 15 122.240 . . . . . . . 53 A N . 26956 1 105 . 1 1 57 57 ALA H H 1 8.040 . . . . . . . 54 A H . 26956 1 106 . 1 1 57 57 ALA N N 15 122.056 . . . . . . . 54 A N . 26956 1 107 . 1 1 58 58 PHE H H 1 8.127 . . . . . . . 55 F H . 26956 1 108 . 1 1 58 58 PHE N N 15 118.876 . . . . . . . 55 F N . 26956 1 109 . 1 1 59 59 GLN H H 1 8.355 . . . . . . . 56 Q H . 26956 1 110 . 1 1 59 59 GLN N N 15 119.553 . . . . . . . 56 Q N . 26956 1 111 . 1 1 60 60 LYS H H 1 7.797 . . . . . . . 57 K H . 26956 1 112 . 1 1 60 60 LYS N N 15 120.423 . . . . . . . 57 K N . 26956 1 113 . 1 1 61 61 LEU H H 1 7.656 . . . . . . . 58 L H . 26956 1 114 . 1 1 61 61 LEU N N 15 120.648 . . . . . . . 58 L N . 26956 1 115 . 1 1 62 62 MET H H 1 8.116 . . . . . . . 59 M H . 26956 1 116 . 1 1 62 62 MET N N 15 117.187 . . . . . . . 59 M N . 26956 1 117 . 1 1 63 63 SER H H 1 7.974 . . . . . . . 60 S H . 26956 1 118 . 1 1 63 63 SER N N 15 112.429 . . . . . . . 60 S N . 26956 1 119 . 1 1 64 64 ASN H H 1 7.758 . . . . . . . 61 N H . 26956 1 120 . 1 1 64 64 ASN N N 15 118.528 . . . . . . . 61 N N . 26956 1 121 . 1 1 65 65 LEU H H 1 7.864 . . . . . . . 62 L H . 26956 1 122 . 1 1 65 65 LEU N N 15 118.671 . . . . . . . 62 L N . 26956 1 123 . 1 1 66 66 ASP H H 1 7.879 . . . . . . . 63 D H . 26956 1 124 . 1 1 66 66 ASP N N 15 117.180 . . . . . . . 63 D N . 26956 1 125 . 1 1 67 67 SER H H 1 8.245 . . . . . . . 64 S H . 26956 1 126 . 1 1 67 67 SER N N 15 122.287 . . . . . . . 64 S N . 26956 1 127 . 1 1 68 68 ASN H H 1 8.112 . . . . . . . 65 N H . 26956 1 128 . 1 1 68 68 ASN N N 15 116.601 . . . . . . . 65 N N . 26956 1 129 . 1 1 69 69 ARG H H 1 7.694 . . . . . . . 66 R H . 26956 1 130 . 1 1 69 69 ARG N N 15 115.543 . . . . . . . 66 R N . 26956 1 131 . 1 1 70 70 ASP H H 1 8.619 . . . . . . . 67 D H . 26956 1 132 . 1 1 70 70 ASP N N 15 119.401 . . . . . . . 67 D N . 26956 1 133 . 1 1 71 71 ASN H H 1 10.193 . . . . . . . 68 N H . 26956 1 134 . 1 1 71 71 ASN N N 15 116.477 . . . . . . . 68 N N . 26956 1 135 . 1 1 72 72 GLU H H 1 7.823 . . . . . . . 69 E H . 26956 1 136 . 1 1 72 72 GLU N N 15 116.555 . . . . . . . 69 E N . 26956 1 137 . 1 1 73 73 VAL H H 1 9.991 . . . . . . . 70 V H . 26956 1 138 . 1 1 73 73 VAL N N 15 126.015 . . . . . . . 70 V N . 26956 1 139 . 1 1 74 74 ASP H H 1 9.193 . . . . . . . 71 D H . 26956 1 140 . 1 1 74 74 ASP N N 15 128.821 . . . . . . . 71 D N . 26956 1 141 . 1 1 75 75 PHE H H 1 9.033 . . . . . . . 72 F H . 26956 1 142 . 1 1 75 75 PHE N N 15 118.706 . . . . . . . 72 F N . 26956 1 143 . 1 1 76 76 GLN H H 1 8.270 . . . . . . . 73 Q H . 26956 1 144 . 1 1 76 76 GLN N N 15 120.593 . . . . . . . 73 Q N . 26956 1 145 . 1 1 77 77 GLU H H 1 8.815 . . . . . . . 74 E H . 26956 1 146 . 1 1 77 77 GLU N N 15 120.770 . . . . . . . 74 E N . 26956 1 147 . 1 1 78 78 TYR H H 1 8.737 . . . . . . . 75 Y H . 26956 1 148 . 1 1 78 78 TYR N N 15 123.459 . . . . . . . 75 Y N . 26956 1 149 . 1 1 79 79 CYS H H 1 8.312 . . . . . . . 76 C H . 26956 1 150 . 1 1 79 79 CYS N N 15 120.238 . . . . . . . 76 C N . 26956 1 151 . 1 1 80 80 VAL H H 1 7.885 . . . . . . . 77 V H . 26956 1 152 . 1 1 80 80 VAL N N 15 122.151 . . . . . . . 77 V N . 26956 1 153 . 1 1 81 81 PHE H H 1 7.700 . . . . . . . 78 F H . 26956 1 154 . 1 1 81 81 PHE N N 15 121.554 . . . . . . . 78 F N . 26956 1 155 . 1 1 82 82 LEU H H 1 8.394 . . . . . . . 79 L H . 26956 1 156 . 1 1 82 82 LEU N N 15 117.893 . . . . . . . 79 L N . 26956 1 157 . 1 1 83 83 SER H H 1 8.105 . . . . . . . 80 S H . 26956 1 158 . 1 1 83 83 SER N N 15 115.194 . . . . . . . 80 S N . 26956 1 159 . 1 1 84 84 CYS H H 1 7.768 . . . . . . . 81 C H . 26956 1 160 . 1 1 84 84 CYS N N 15 121.244 . . . . . . . 81 C N . 26956 1 161 . 1 1 85 85 ILE H H 1 7.759 . . . . . . . 82 I H . 26956 1 162 . 1 1 85 85 ILE N N 15 118.526 . . . . . . . 82 I N . 26956 1 163 . 1 1 86 86 ALA H H 1 8.258 . . . . . . . 83 A H . 26956 1 164 . 1 1 86 86 ALA N N 15 122.272 . . . . . . . 83 A N . 26956 1 165 . 1 1 87 87 MET H H 1 7.794 . . . . . . . 84 M H . 26956 1 166 . 1 1 87 87 MET N N 15 120.501 . . . . . . . 84 M N . 26956 1 167 . 1 1 88 88 MET H H 1 7.819 . . . . . . . 85 M H . 26956 1 168 . 1 1 88 88 MET N N 15 119.371 . . . . . . . 85 M N . 26956 1 169 . 1 1 91 91 GLU H H 1 7.956 . . . . . . . 88 E H . 26956 1 170 . 1 1 91 91 GLU N N 15 125.228 . . . . . . . 88 E N . 26956 1 171 . 1 1 92 92 PHE H H 1 6.968 . . . . . . . 89 F H . 26956 1 172 . 1 1 92 92 PHE N N 15 114.942 . . . . . . . 89 F N . 26956 1 173 . 1 1 93 93 PHE H H 1 7.434 . . . . . . . 90 F H . 26956 1 174 . 1 1 93 93 PHE N N 15 121.333 . . . . . . . 90 F N . 26956 1 175 . 1 1 94 94 GLU H H 1 7.297 . . . . . . . 91 E H . 26956 1 176 . 1 1 94 94 GLU N N 15 115.403 . . . . . . . 91 E N . 26956 1 177 . 1 1 95 95 GLY H H 1 7.467 . . . . . . . 92 G H . 26956 1 178 . 1 1 95 95 GLY N N 15 118.236 . . . . . . . 92 G N . 26956 1 stop_ save_