data_16456 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16456 _Entry.Title ; The layered fold of the TSR domain of P. falciparum TRAP contains a heparin binding site ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-08-19 _Entry.Accession_date 2009-08-19 _Entry.Last_release_date 2010-03-08 _Entry.Original_release_date 2010-03-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Helena Tossavainen . . . 16456 2 Tero Pihalajamaa . . . 16456 3 Toni Huttenen . K. . 16456 4 Erkki Raulo . . . 16456 5 Heikki Rauvala . . . 16456 6 Perttu Permi . . . 16456 7 Ilkka Kilperlainen . . . 16456 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID binding_constants 1 16456 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 8 16456 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 . . 2010-03-08 2009-08-19 original author . 16456 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16456 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16815922 _Citation.Full_citation . _Citation.Title 'The layered fold of the TSR domain of P. falciparum TRAP contains a heparin binding site' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science' _Citation.Journal_volume 15 _Citation.Journal_issue 1 _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 1760 _Citation.Page_last 1768 _Citation.Year 2006 _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 Helena Tossavainen . . . 16456 1 2 Tero Pihalajamaa . . . 16456 1 3 Toni Huttenen . K. . 16456 1 4 Erkki Raulo . . . 16456 1 5 Heikki Rauvala . . . 16456 1 6 Perttu Permi . . . 16456 1 7 Ilkka Kilperlainen . . . 16456 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16456 _Assembly.ID 1 _Assembly.Name TRAP-TSR/heparin _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 TRAP-TSR 1 $TRAP-TSR A . yes native no no . . . 16456 1 2 heparin 2 $heparin B . yes native no no . . . 16456 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TRAP-TSR _Entity.Sf_category entity _Entity.Sf_framecode TRAP-TSR _Entity.Entry_ID 16456 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TRAP-TSR _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 ; GSASCGVWDEWSPCSVTCGK GTRSRKREILHEGCTSEIQE QCEEERCPP ; _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 49 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Thrombospondin-related anonymour protein' _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 PDB 2BBX . "Nmr Solution Structure Of The Tsr Domain Of Malaria Trap Protein" . . . . . 100.00 49 100.00 100.00 4.67e-25 . . . . 16456 1 2 no DBJ BAA31173 . "thrombospondin-related protein, partial [Plasmodium falciparum]" . . . . . 97.96 559 97.92 100.00 1.22e-25 . . . . 16456 1 3 no DBJ BAA31174 . "thrombospondin-related protein, partial [Plasmodium falciparum]" . . . . . 97.96 559 97.92 100.00 9.68e-26 . . . . 16456 1 4 no DBJ BAA31178 . "thrombospondin-related protein, partial [Plasmodium falciparum]" . . . . . 97.96 559 97.92 100.00 1.20e-25 . . . . 16456 1 5 no DBJ BAA31191 . "thrombospondin-related protein, partial [Plasmodium falciparum]" . . . . . 97.96 559 97.92 100.00 1.20e-25 . . . . 16456 1 6 no DBJ BAA31192 . "thrombospondin-related protein, partial [Plasmodium falciparum]" . . . . . 97.96 559 97.92 100.00 1.21e-25 . . . . 16456 1 7 no EMBL CAA31440 . "unnamed protein product [Plasmodium falciparum]" . . . . . 97.96 559 97.92 100.00 2.07e-25 . . . . 16456 1 8 no EMBL CAE46497 . "trap, partial [Plasmodium falciparum]" . . . . . 97.96 331 97.92 100.00 2.33e-27 . . . . 16456 1 9 no GB AAA29774 . "thrombospondin related anonymous protein, partial [Plasmodium falciparum]" . . . . . 97.96 559 97.92 100.00 1.83e-25 . . . . 16456 1 10 no GB AAC18657 . "thrombospondin related adhesive protein [Plasmodium falciparum]" . . . . . 97.96 562 97.92 100.00 2.51e-25 . . . . 16456 1 11 no GB AAW78130 . "thrombospondin-related adhesive protein, partial [Plasmodium falciparum]" . . . . . 97.96 539 97.92 100.00 4.02e-26 . . . . 16456 1 12 no GB AAW78131 . "thrombospondin-related adhesive protein, partial [Plasmodium falciparum]" . . . . . 97.96 557 97.92 100.00 1.02e-25 . . . . 16456 1 13 no GB AAW78136 . "thrombospondin-related adhesive protein, partial [Plasmodium falciparum]" . . . . . 97.96 542 97.92 100.00 7.85e-26 . . . . 16456 1 14 no PRF 1411304A . "thrombospondin related protein TRAP [Plasmodium falciparum]" . . . . . 97.96 559 97.92 100.00 2.18e-25 . . . . 16456 1 15 no PRF 1708291A . "thrombospondin related protein [Plasmodium falciparum]" . . . . . 97.96 559 97.92 100.00 1.87e-25 . . . . 16456 1 16 no SP P16893 . "RecName: Full=Thrombospondin-related anonymous protein; Flags: Precursor" . . . . . 97.96 559 97.92 100.00 2.07e-25 . . . . 16456 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 . GLY . 16456 1 2 . SER . 16456 1 3 . ALA . 16456 1 4 . SER . 16456 1 5 . CYS . 16456 1 6 . GLY . 16456 1 7 . VAL . 16456 1 8 . TRP . 16456 1 9 . ASP . 16456 1 10 . GLU . 16456 1 11 . TRP . 16456 1 12 . SER . 16456 1 13 . PRO . 16456 1 14 . CYS . 16456 1 15 . SER . 16456 1 16 . VAL . 16456 1 17 . THR . 16456 1 18 . CYS . 16456 1 19 . GLY . 16456 1 20 . LYS . 16456 1 21 . GLY . 16456 1 22 . THR . 16456 1 23 . ARG . 16456 1 24 . SER . 16456 1 25 . ARG . 16456 1 26 . LYS . 16456 1 27 . ARG . 16456 1 28 . GLU . 16456 1 29 . ILE . 16456 1 30 . LEU . 16456 1 31 . HIS . 16456 1 32 . GLU . 16456 1 33 . GLY . 16456 1 34 . CYS . 16456 1 35 . THR . 16456 1 36 . SER . 16456 1 37 . GLU . 16456 1 38 . ILE . 16456 1 39 . GLN . 16456 1 40 . GLU . 16456 1 41 . GLN . 16456 1 42 . CYS . 16456 1 43 . GLU . 16456 1 44 . GLU . 16456 1 45 . GLU . 16456 1 46 . ARG . 16456 1 47 . CYS . 16456 1 48 . PRO . 16456 1 49 . PRO . 16456 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 16456 1 . SER 2 2 16456 1 . ALA 3 3 16456 1 . SER 4 4 16456 1 . CYS 5 5 16456 1 . GLY 6 6 16456 1 . VAL 7 7 16456 1 . TRP 8 8 16456 1 . ASP 9 9 16456 1 . GLU 10 10 16456 1 . TRP 11 11 16456 1 . SER 12 12 16456 1 . PRO 13 13 16456 1 . CYS 14 14 16456 1 . SER 15 15 16456 1 . VAL 16 16 16456 1 . THR 17 17 16456 1 . CYS 18 18 16456 1 . GLY 19 19 16456 1 . LYS 20 20 16456 1 . GLY 21 21 16456 1 . THR 22 22 16456 1 . ARG 23 23 16456 1 . SER 24 24 16456 1 . ARG 25 25 16456 1 . LYS 26 26 16456 1 . ARG 27 27 16456 1 . GLU 28 28 16456 1 . ILE 29 29 16456 1 . LEU 30 30 16456 1 . HIS 31 31 16456 1 . GLU 32 32 16456 1 . GLY 33 33 16456 1 . CYS 34 34 16456 1 . THR 35 35 16456 1 . SER 36 36 16456 1 . GLU 37 37 16456 1 . ILE 38 38 16456 1 . GLN 39 39 16456 1 . GLU 40 40 16456 1 . GLN 41 41 16456 1 . CYS 42 42 16456 1 . GLU 43 43 16456 1 . GLU 44 44 16456 1 . GLU 45 45 16456 1 . ARG 46 46 16456 1 . CYS 47 47 16456 1 . PRO 48 48 16456 1 . PRO 49 49 16456 1 stop_ save_ save_heparin _Entity.Sf_category entity _Entity.Sf_framecode heparin _Entity.Entry_ID 16456 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name heparin _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 ; IVGGRKARPRQFPFLASIQN QGRHFCGGALIHARFVMTAA SCFQSQNPGVSTVVLGAYDL RRRERQSRQTFSISSMSENG YDPQQNLNDLMLLQLDREAN LTSSVTILPLPLQNATVEAG TRCQVAGWGSQRSGGRLSRF PRFVNVTVTPEDQCRPNNVC TGVLTRRGGICNGDGGTPLV CEGLAHGVASFSLGPCGRGP DFFTRVALFRDWIDGVLNNP GPGPA ; _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 225 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24745.02 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-30 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 PDB 1A7S . "Atomic Resolution Structure Of Hbp" . . . . . 100.00 225 100.00 100.00 6.14e-161 . . . . 16456 2 2 no PDB 1AE5 . "Human Heparin Binding Protein" . . . . . 100.00 225 100.00 100.00 6.14e-161 . . . . 16456 2 3 no PDB 1FY1 . "[r23s,F25e]hbp, A Mutant Of Human Heparin Binding Protein (Cap37)" . . . . . 100.00 225 99.11 99.11 9.63e-159 . . . . 16456 2 4 no PDB 1FY3 . "[g175q]hbp, A Mutant Of Human Heparin Binding Protein (cap37)" . . . . . 100.00 225 99.56 99.56 5.92e-160 . . . . 16456 2 5 no EMBL CAA41601 . "azurocidin [Homo sapiens]" . . . . . 100.00 249 100.00 100.00 3.39e-161 . . . . 16456 2 6 no GB AAB59353 . "azurocidin [Homo sapiens]" . . . . . 100.00 251 100.00 100.00 2.06e-161 . . . . 16456 2 7 no GB AAH44940 . "AZU1 protein, partial [Homo sapiens]" . . . . . 76.44 226 100.00 100.00 3.60e-117 . . . . 16456 2 8 no GB AAH69495 . "Azurocidin 1 [Homo sapiens]" . . . . . 100.00 251 100.00 100.00 2.06e-161 . . . . 16456 2 9 no GB AAH93931 . "Azurocidin 1 [Homo sapiens]" . . . . . 100.00 251 100.00 100.00 2.06e-161 . . . . 16456 2 10 no GB AAH93933 . "Azurocidin 1 [Homo sapiens]" . . . . . 100.00 251 100.00 100.00 2.06e-161 . . . . 16456 2 11 no PRF 1617124A . "cationic antimicrobial protein CAP37" . . . . . 98.67 222 100.00 100.00 1.40e-158 . . . . 16456 2 12 no REF NP_001691 . "azurocidin preproprotein [Homo sapiens]" . . . . . 100.00 251 100.00 100.00 2.06e-161 . . . . 16456 2 13 no REF XP_003813807 . "PREDICTED: azurocidin [Pan paniscus]" . . . . . 99.56 253 98.66 99.55 4.10e-158 . . . . 16456 2 14 no REF XP_004059659 . "PREDICTED: azurocidin [Gorilla gorilla gorilla]" . . . . . 100.00 251 98.67 99.11 3.66e-158 . . . . 16456 2 15 no REF XP_009432518 . "PREDICTED: azurocidin isoform X2 [Pan troglodytes]" . . . . . 99.56 242 98.66 99.55 1.65e-157 . . . . 16456 2 16 no REF XP_524023 . "PREDICTED: azurocidin isoform X1 [Pan troglodytes]" . . . . . 99.56 253 98.66 99.55 4.10e-158 . . . . 16456 2 17 no SP P20160 . "RecName: Full=Azurocidin; AltName: Full=Cationic antimicrobial protein CAP37; AltName: Full=Heparin-binding protein; Short=HBP;" . . . . . 100.00 251 100.00 100.00 2.06e-161 . . . . 16456 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ILE . 16456 2 2 . VAL . 16456 2 3 . GLY . 16456 2 4 . GLY . 16456 2 5 . ARG . 16456 2 6 . LYS . 16456 2 7 . ALA . 16456 2 8 . ARG . 16456 2 9 . PRO . 16456 2 10 . ARG . 16456 2 11 . GLN . 16456 2 12 . PHE . 16456 2 13 . PRO . 16456 2 14 . PHE . 16456 2 15 . LEU . 16456 2 16 . ALA . 16456 2 17 . SER . 16456 2 18 . ILE . 16456 2 19 . GLN . 16456 2 20 . ASN . 16456 2 21 . GLN . 16456 2 22 . GLY . 16456 2 23 . ARG . 16456 2 24 . HIS . 16456 2 25 . PHE . 16456 2 26 . CYS . 16456 2 27 . GLY . 16456 2 28 . GLY . 16456 2 29 . ALA . 16456 2 30 . LEU . 16456 2 31 . ILE . 16456 2 32 . HIS . 16456 2 33 . ALA . 16456 2 34 . ARG . 16456 2 35 . PHE . 16456 2 36 . VAL . 16456 2 37 . MET . 16456 2 38 . THR . 16456 2 39 . ALA . 16456 2 40 . ALA . 16456 2 41 . SER . 16456 2 42 . CYS . 16456 2 43 . PHE . 16456 2 44 . GLN . 16456 2 45 . SER . 16456 2 46 . GLN . 16456 2 47 . ASN . 16456 2 48 . PRO . 16456 2 49 . GLY . 16456 2 50 . VAL . 16456 2 51 . SER . 16456 2 52 . THR . 16456 2 53 . VAL . 16456 2 54 . VAL . 16456 2 55 . LEU . 16456 2 56 . GLY . 16456 2 57 . ALA . 16456 2 58 . TYR . 16456 2 59 . ASP . 16456 2 60 . LEU . 16456 2 61 . ARG . 16456 2 62 . ARG . 16456 2 63 . ARG . 16456 2 64 . GLU . 16456 2 65 . ARG . 16456 2 66 . GLN . 16456 2 67 . SER . 16456 2 68 . ARG . 16456 2 69 . GLN . 16456 2 70 . THR . 16456 2 71 . PHE . 16456 2 72 . SER . 16456 2 73 . ILE . 16456 2 74 . SER . 16456 2 75 . SER . 16456 2 76 . MET . 16456 2 77 . SER . 16456 2 78 . GLU . 16456 2 79 . ASN . 16456 2 80 . GLY . 16456 2 81 . TYR . 16456 2 82 . ASP . 16456 2 83 . PRO . 16456 2 84 . GLN . 16456 2 85 . GLN . 16456 2 86 . ASN . 16456 2 87 . LEU . 16456 2 88 . ASN . 16456 2 89 . ASP . 16456 2 90 . LEU . 16456 2 91 . MET . 16456 2 92 . LEU . 16456 2 93 . LEU . 16456 2 94 . GLN . 16456 2 95 . LEU . 16456 2 96 . ASP . 16456 2 97 . ARG . 16456 2 98 . GLU . 16456 2 99 . ALA . 16456 2 100 . ASN . 16456 2 101 . LEU . 16456 2 102 . THR . 16456 2 103 . SER . 16456 2 104 . SER . 16456 2 105 . VAL . 16456 2 106 . THR . 16456 2 107 . ILE . 16456 2 108 . LEU . 16456 2 109 . PRO . 16456 2 110 . LEU . 16456 2 111 . PRO . 16456 2 112 . LEU . 16456 2 113 . GLN . 16456 2 114 . ASN . 16456 2 115 . ALA . 16456 2 116 . THR . 16456 2 117 . VAL . 16456 2 118 . GLU . 16456 2 119 . ALA . 16456 2 120 . GLY . 16456 2 121 . THR . 16456 2 122 . ARG . 16456 2 123 . CYS . 16456 2 124 . GLN . 16456 2 125 . VAL . 16456 2 126 . ALA . 16456 2 127 . GLY . 16456 2 128 . TRP . 16456 2 129 . GLY . 16456 2 130 . SER . 16456 2 131 . GLN . 16456 2 132 . ARG . 16456 2 133 . SER . 16456 2 134 . GLY . 16456 2 135 . GLY . 16456 2 136 . ARG . 16456 2 137 . LEU . 16456 2 138 . SER . 16456 2 139 . ARG . 16456 2 140 . PHE . 16456 2 141 . PRO . 16456 2 142 . ARG . 16456 2 143 . PHE . 16456 2 144 . VAL . 16456 2 145 . ASN . 16456 2 146 . VAL . 16456 2 147 . THR . 16456 2 148 . VAL . 16456 2 149 . THR . 16456 2 150 . PRO . 16456 2 151 . GLU . 16456 2 152 . ASP . 16456 2 153 . GLN . 16456 2 154 . CYS . 16456 2 155 . ARG . 16456 2 156 . PRO . 16456 2 157 . ASN . 16456 2 158 . ASN . 16456 2 159 . VAL . 16456 2 160 . CYS . 16456 2 161 . THR . 16456 2 162 . GLY . 16456 2 163 . VAL . 16456 2 164 . LEU . 16456 2 165 . THR . 16456 2 166 . ARG . 16456 2 167 . ARG . 16456 2 168 . GLY . 16456 2 169 . GLY . 16456 2 170 . ILE . 16456 2 171 . CYS . 16456 2 172 . ASN . 16456 2 173 . GLY . 16456 2 174 . ASP . 16456 2 175 . GLY . 16456 2 176 . GLY . 16456 2 177 . THR . 16456 2 178 . PRO . 16456 2 179 . LEU . 16456 2 180 . VAL . 16456 2 181 . CYS . 16456 2 182 . GLU . 16456 2 183 . GLY . 16456 2 184 . LEU . 16456 2 185 . ALA . 16456 2 186 . HIS . 16456 2 187 . GLY . 16456 2 188 . VAL . 16456 2 189 . ALA . 16456 2 190 . SER . 16456 2 191 . PHE . 16456 2 192 . SER . 16456 2 193 . LEU . 16456 2 194 . GLY . 16456 2 195 . PRO . 16456 2 196 . CYS . 16456 2 197 . GLY . 16456 2 198 . ARG . 16456 2 199 . GLY . 16456 2 200 . PRO . 16456 2 201 . ASP . 16456 2 202 . PHE . 16456 2 203 . PHE . 16456 2 204 . THR . 16456 2 205 . ARG . 16456 2 206 . VAL . 16456 2 207 . ALA . 16456 2 208 . LEU . 16456 2 209 . PHE . 16456 2 210 . ARG . 16456 2 211 . ASP . 16456 2 212 . TRP . 16456 2 213 . ILE . 16456 2 214 . ASP . 16456 2 215 . GLY . 16456 2 216 . VAL . 16456 2 217 . LEU . 16456 2 218 . ASN . 16456 2 219 . ASN . 16456 2 220 . PRO . 16456 2 221 . GLY . 16456 2 222 . PRO . 16456 2 223 . GLY . 16456 2 224 . PRO . 16456 2 225 . ALA . 16456 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ILE 1 1 16456 2 . VAL 2 2 16456 2 . GLY 3 3 16456 2 . GLY 4 4 16456 2 . ARG 5 5 16456 2 . LYS 6 6 16456 2 . ALA 7 7 16456 2 . ARG 8 8 16456 2 . PRO 9 9 16456 2 . ARG 10 10 16456 2 . GLN 11 11 16456 2 . PHE 12 12 16456 2 . PRO 13 13 16456 2 . PHE 14 14 16456 2 . LEU 15 15 16456 2 . ALA 16 16 16456 2 . SER 17 17 16456 2 . ILE 18 18 16456 2 . GLN 19 19 16456 2 . ASN 20 20 16456 2 . GLN 21 21 16456 2 . GLY 22 22 16456 2 . ARG 23 23 16456 2 . HIS 24 24 16456 2 . PHE 25 25 16456 2 . CYS 26 26 16456 2 . GLY 27 27 16456 2 . GLY 28 28 16456 2 . ALA 29 29 16456 2 . LEU 30 30 16456 2 . ILE 31 31 16456 2 . HIS 32 32 16456 2 . ALA 33 33 16456 2 . ARG 34 34 16456 2 . PHE 35 35 16456 2 . VAL 36 36 16456 2 . MET 37 37 16456 2 . THR 38 38 16456 2 . ALA 39 39 16456 2 . ALA 40 40 16456 2 . SER 41 41 16456 2 . CYS 42 42 16456 2 . PHE 43 43 16456 2 . GLN 44 44 16456 2 . SER 45 45 16456 2 . GLN 46 46 16456 2 . ASN 47 47 16456 2 . PRO 48 48 16456 2 . GLY 49 49 16456 2 . VAL 50 50 16456 2 . SER 51 51 16456 2 . THR 52 52 16456 2 . VAL 53 53 16456 2 . VAL 54 54 16456 2 . LEU 55 55 16456 2 . GLY 56 56 16456 2 . ALA 57 57 16456 2 . TYR 58 58 16456 2 . ASP 59 59 16456 2 . LEU 60 60 16456 2 . ARG 61 61 16456 2 . ARG 62 62 16456 2 . ARG 63 63 16456 2 . GLU 64 64 16456 2 . ARG 65 65 16456 2 . GLN 66 66 16456 2 . SER 67 67 16456 2 . ARG 68 68 16456 2 . GLN 69 69 16456 2 . THR 70 70 16456 2 . PHE 71 71 16456 2 . SER 72 72 16456 2 . ILE 73 73 16456 2 . SER 74 74 16456 2 . SER 75 75 16456 2 . MET 76 76 16456 2 . SER 77 77 16456 2 . GLU 78 78 16456 2 . ASN 79 79 16456 2 . GLY 80 80 16456 2 . TYR 81 81 16456 2 . ASP 82 82 16456 2 . PRO 83 83 16456 2 . GLN 84 84 16456 2 . GLN 85 85 16456 2 . ASN 86 86 16456 2 . LEU 87 87 16456 2 . ASN 88 88 16456 2 . ASP 89 89 16456 2 . LEU 90 90 16456 2 . MET 91 91 16456 2 . LEU 92 92 16456 2 . LEU 93 93 16456 2 . GLN 94 94 16456 2 . LEU 95 95 16456 2 . ASP 96 96 16456 2 . ARG 97 97 16456 2 . GLU 98 98 16456 2 . ALA 99 99 16456 2 . ASN 100 100 16456 2 . LEU 101 101 16456 2 . THR 102 102 16456 2 . SER 103 103 16456 2 . SER 104 104 16456 2 . VAL 105 105 16456 2 . THR 106 106 16456 2 . ILE 107 107 16456 2 . LEU 108 108 16456 2 . PRO 109 109 16456 2 . LEU 110 110 16456 2 . PRO 111 111 16456 2 . LEU 112 112 16456 2 . GLN 113 113 16456 2 . ASN 114 114 16456 2 . ALA 115 115 16456 2 . THR 116 116 16456 2 . VAL 117 117 16456 2 . GLU 118 118 16456 2 . ALA 119 119 16456 2 . GLY 120 120 16456 2 . THR 121 121 16456 2 . ARG 122 122 16456 2 . CYS 123 123 16456 2 . GLN 124 124 16456 2 . VAL 125 125 16456 2 . ALA 126 126 16456 2 . GLY 127 127 16456 2 . TRP 128 128 16456 2 . GLY 129 129 16456 2 . SER 130 130 16456 2 . GLN 131 131 16456 2 . ARG 132 132 16456 2 . SER 133 133 16456 2 . GLY 134 134 16456 2 . GLY 135 135 16456 2 . ARG 136 136 16456 2 . LEU 137 137 16456 2 . SER 138 138 16456 2 . ARG 139 139 16456 2 . PHE 140 140 16456 2 . PRO 141 141 16456 2 . ARG 142 142 16456 2 . PHE 143 143 16456 2 . VAL 144 144 16456 2 . ASN 145 145 16456 2 . VAL 146 146 16456 2 . THR 147 147 16456 2 . VAL 148 148 16456 2 . THR 149 149 16456 2 . PRO 150 150 16456 2 . GLU 151 151 16456 2 . ASP 152 152 16456 2 . GLN 153 153 16456 2 . CYS 154 154 16456 2 . ARG 155 155 16456 2 . PRO 156 156 16456 2 . ASN 157 157 16456 2 . ASN 158 158 16456 2 . VAL 159 159 16456 2 . CYS 160 160 16456 2 . THR 161 161 16456 2 . GLY 162 162 16456 2 . VAL 163 163 16456 2 . LEU 164 164 16456 2 . THR 165 165 16456 2 . ARG 166 166 16456 2 . ARG 167 167 16456 2 . GLY 168 168 16456 2 . GLY 169 169 16456 2 . ILE 170 170 16456 2 . CYS 171 171 16456 2 . ASN 172 172 16456 2 . GLY 173 173 16456 2 . ASP 174 174 16456 2 . GLY 175 175 16456 2 . GLY 176 176 16456 2 . THR 177 177 16456 2 . PRO 178 178 16456 2 . LEU 179 179 16456 2 . VAL 180 180 16456 2 . CYS 181 181 16456 2 . GLU 182 182 16456 2 . GLY 183 183 16456 2 . LEU 184 184 16456 2 . ALA 185 185 16456 2 . HIS 186 186 16456 2 . GLY 187 187 16456 2 . VAL 188 188 16456 2 . ALA 189 189 16456 2 . SER 190 190 16456 2 . PHE 191 191 16456 2 . SER 192 192 16456 2 . LEU 193 193 16456 2 . GLY 194 194 16456 2 . PRO 195 195 16456 2 . CYS 196 196 16456 2 . GLY 197 197 16456 2 . ARG 198 198 16456 2 . GLY 199 199 16456 2 . PRO 200 200 16456 2 . ASP 201 201 16456 2 . PHE 202 202 16456 2 . PHE 203 203 16456 2 . THR 204 204 16456 2 . ARG 205 205 16456 2 . VAL 206 206 16456 2 . ALA 207 207 16456 2 . LEU 208 208 16456 2 . PHE 209 209 16456 2 . ARG 210 210 16456 2 . ASP 211 211 16456 2 . TRP 212 212 16456 2 . ILE 213 213 16456 2 . ASP 214 214 16456 2 . GLY 215 215 16456 2 . VAL 216 216 16456 2 . LEU 217 217 16456 2 . ASN 218 218 16456 2 . ASN 219 219 16456 2 . PRO 220 220 16456 2 . GLY 221 221 16456 2 . PRO 222 222 16456 2 . GLY 223 223 16456 2 . PRO 224 224 16456 2 . ALA 225 225 16456 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 16456 _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 $TRAP-TSR . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . . . . . . 16456 1 2 2 $heparin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16456 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 16456 _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 $TRAP-TSR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . na . . . . . . 16456 1 2 2 $heparin . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16456 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16456 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '94% H2O/6% 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 TRAP-TSR '[U-13C; U-15N]' . . 1 $TRAP-TSR . . 0.5 . . mM . . . . 16456 1 2 'bis-Tris buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16456 1 3 D2O 'natural abundance' . . . . . . 6 . . % . . . . 16456 1 4 H2O 'natural abundance' . . . . . . 94 . . % . . . . 16456 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16456 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '94% H2O/6% 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 TRAP-TSR '[U-13C; U-15N]' . . 1 $TRAP-TSR . . 0.5 . . mM . . . . 16456 2 2 'bis-Tris buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16456 2 3 heparin 'natural abundance' . . 2 $heparin . . 0.1 . . mM . . . . 16456 2 4 D2O 'natural abundance' . . . . . . 6 . . % . . . . 16456 2 5 H2O 'natural abundance' . . . . . . 94 . . % . . . . 16456 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16456 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '94% H2O/6% 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 TRAP-TSR '[U-13C; U-15N]' . . 1 $TRAP-TSR . . 0.5 . . mM . . . . 16456 3 2 'bis-Tris buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16456 3 3 heparin 'natural abundance' . . 2 $heparin . . 0.2 . . mM . . . . 16456 3 4 D2O 'natural abundance' . . . . . . 6 . . % . . . . 16456 3 5 H2O 'natural abundance' . . . . . . 94 . . % . . . . 16456 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 16456 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '94% H2O/6% 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 TRAP-TSR '[U-13C; U-15N]' . . 1 $TRAP-TSR . . 0.5 . . mM . . . . 16456 4 2 'bis-Tris buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16456 4 3 heparin 'natural abundance' . . 2 $heparin . . 0.3 . . mM . . . . 16456 4 4 D2O 'natural abundance' . . . . . . 6 . . % . . . . 16456 4 5 H2O 'natural abundance' . . . . . . 94 . . % . . . . 16456 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 16456 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '94% H2O/6% 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 TRAP-TSR '[U-13C; U-15N]' . . 1 $TRAP-TSR . . 0.5 . . mM . . . . 16456 5 2 'bis-Tris buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16456 5 3 heparin 'natural abundance' . . 2 $heparin . . 0.4 . . mM . . . . 16456 5 4 D2O 'natural abundance' . . . . . . 6 . . % . . . . 16456 5 5 H2O 'natural abundance' . . . . . . 94 . . % . . . . 16456 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 16456 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '94% H2O/6% 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 TRAP-TSR '[U-13C; U-15N]' . . 1 $TRAP-TSR . . 0.5 . . mM . . . . 16456 6 2 'bis-Tris buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16456 6 3 heparin 'natural abundance' . . 2 $heparin . . 0.6 . . mM . . . . 16456 6 4 D2O 'natural abundance' . . . . . . 6 . . % . . . . 16456 6 5 H2O 'natural abundance' . . . . . . 94 . . % . . . . 16456 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 16456 _Sample.ID 7 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '94% H2O/6% 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 TRAP-TSR '[U-13C; U-15N]' . . 1 $TRAP-TSR . . 0.5 . . mM . . . . 16456 7 2 'bis-Tris buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16456 7 3 heparin 'natural abundance' . . 2 $heparin . . 1.25 . . mM . . . . 16456 7 4 D2O 'natural abundance' . . . . . . 6 . . % . . . . 16456 7 5 H2O 'natural abundance' . . . . . . 94 . . % . . . . 16456 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 16456 _Sample.ID 8 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '94% H2O/6% 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 TRAP-TSR '[U-13C; U-15N]' . . 1 $TRAP-TSR . . 0.5 . . mM . . . . 16456 8 2 'bis-Tris buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16456 8 3 heparin 'natural abundance' . . 2 $heparin . . 1.9 . . mM . . . . 16456 8 4 D2O 'natural abundance' . . . . . . 6 . . % . . . . 16456 8 5 H2O 'natural abundance' . . . . . . 94 . . % . . . . 16456 8 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 16456 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.6 . pH 16456 1 pressure 1 . atm 16456 1 temperature 283 . K 16456 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16456 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16456 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16456 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16456 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16456 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16456 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 16456 _Software.ID 3 _Software.Name AMBER _Software.Version 8 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 16456 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'energy minimization' 16456 3 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 16456 _Software.ID 4 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 16456 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16456 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 16456 _Software.ID 5 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 16456 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID visualization 16456 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16456 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Inova' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16456 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Inova' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16456 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian 'Unity Inova' . 500 . . . 16456 1 2 spectrometer_2 Varian 'Unity Inova' . 600 . . . 16456 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 16456 _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 . . . . . . . . . . . . . . . . 16456 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16456 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16456 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16456 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16456 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16456 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16456 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16456 1 stop_ save_ save_binding_data _Binding_value_list.Sf_category binding_data _Binding_value_list.Sf_framecode binding_data _Binding_value_list.Entry_ID 16456 _Binding_value_list.ID 1 _Binding_value_list.Sample_condition_list_ID 1 _Binding_value_list.Sample_condition_list_label $sample_conditions_1 _Binding_value_list.Details . _Binding_value_list.Text_data_format . _Binding_value_list.Text_data . loop_ _Binding_experiment.Experiment_ID _Binding_experiment.Experiment_name _Binding_experiment.Sample_ID _Binding_experiment.Sample_label _Binding_experiment.Sample_state _Binding_experiment.Entry_ID _Binding_experiment.Binding_value_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 16456 1 2 '2D 1H-15N HSQC' 2 $sample_2 isotropic 16456 1 3 '2D 1H-15N HSQC' 3 $sample_3 isotropic 16456 1 4 '2D 1H-15N HSQC' 4 $sample_4 isotropic 16456 1 5 '2D 1H-15N HSQC' 5 $sample_5 isotropic 16456 1 6 '2D 1H-15N HSQC' 6 $sample_6 isotropic 16456 1 7 '2D 1H-15N HSQC' 7 $sample_7 isotropic 16456 1 8 '2D 1H-15N HSQC' 8 $sample_8 isotropic 16456 1 stop_ loop_ _Binding_software.Software_ID _Binding_software.Software_label _Binding_software.Method_ID _Binding_software.Method_label _Binding_software.Entry_ID _Binding_software.Binding_value_list_ID 1 $SPARKY . . 16456 1 2 $CYANA . . 16456 1 stop_ loop_ _Binding_result.ID _Binding_result.Experiment_ID _Binding_result.Assembly_ID _Binding_result.Atm_obs_assembly_atom_ID _Binding_result.Atm_obs_entity_assembly_ID _Binding_result.Atm_obs_entity_ID _Binding_result.Atm_obs_comp_index_ID _Binding_result.Atm_obs_seq_ID _Binding_result.Atm_obs_comp_ID _Binding_result.Atm_obs_atom_ID _Binding_result.Atm_obs_atom_type _Binding_result.Atm_obs_atom_isotope_number _Binding_result.Resonance_ID _Binding_result.Atm_obs_auth_entity_assembly_ID _Binding_result.Atm_obs_auth_seq_ID _Binding_result.Atm_obs_auth_comp_ID _Binding_result.Atm_obs_auth_atom_ID _Binding_result.Expt_observed_param _Binding_result.Val_type _Binding_result.Val _Binding_result.Val_err _Binding_result.Val_units _Binding_result.Entry_ID _Binding_result.Binding_value_list_ID 1 1 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 0.2 . mM 16456 1 2 2 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 0.2 . mM 16456 1 3 3 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 0.2 . mM 16456 1 4 4 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 0.2 . mM 16456 1 5 5 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 0.2 . mM 16456 1 6 6 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 0.2 . mM 16456 1 7 7 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 0.2 . mM 16456 1 8 8 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 0.2 . mM 16456 1 stop_ loop_ _Binding_partners.Binding_result_ID _Binding_partners.Assembly_ID _Binding_partners.Entity_assembly_ID _Binding_partners.Entity_assembly_name _Binding_partners.Entity_ID _Binding_partners.Entity_label _Binding_partners.Entry_ID _Binding_partners.Binding_value_list_ID 1 1 1 TRAP-TSR 1 $TRAP-TSR 16456 1 1 1 2 heparin 2 $heparin 16456 1 2 1 1 TRAP-TSR 1 $TRAP-TSR 16456 1 2 1 2 heparin 2 $heparin 16456 1 3 1 1 TRAP-TSR 1 $TRAP-TSR 16456 1 3 1 2 heparin 2 $heparin 16456 1 4 1 1 TRAP-TSR 1 $TRAP-TSR 16456 1 4 1 2 heparin 2 $heparin 16456 1 5 1 1 TRAP-TSR 1 $TRAP-TSR 16456 1 5 1 2 heparin 2 $heparin 16456 1 6 1 1 TRAP-TSR 1 $TRAP-TSR 16456 1 6 1 2 heparin 2 $heparin 16456 1 7 1 1 TRAP-TSR 1 $TRAP-TSR 16456 1 7 1 2 heparin 2 $heparin 16456 1 8 1 1 TRAP-TSR 1 $TRAP-TSR 16456 1 8 1 2 heparin 2 $heparin 16456 1 stop_ save_