data_4630 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4630 _Entry.Title ; NMR STRUCTURE OF THROMBOMODULIN EGF(4-5) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-01-03 _Entry.Accession_date 2001-03-10 _Entry.Last_release_date 2001-05-07 _Entry.Original_release_date 2001-05-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 M. Wood . J. . 4630 2 B. Sampoli-Benitez . A. . 4630 3 E. Komives . A. . 4630 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID coupling_constants 2 4630 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'coupling constants' 43 4630 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 . . 2001-05-07 2000-01-03 original author . 4630 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4630 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10700277 _Citation.Full_citation . _Citation.Title 'Solution structure of the smallest cofactor-active fragment of thrombomodulin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue . _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 200 _Citation.Page_last 204 _Citation.Year 2000 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Wood . J. . 4630 1 2 B. Sampoli-Benitez . A. . 4630 1 3 E. Komives . A. . 4630 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 4630 1 THROMBIN 4630 1 'EGF MODULE' 4630 1 ANTICOAGULANT 4630 1 GLYCOSYLATION 4630 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_THROMBOMODULIN _Assembly.Sf_category assembly _Assembly.Sf_framecode system_THROMBOMODULIN _Assembly.Entry_ID 4630 _Assembly.ID 1 _Assembly.Name THROMBOMODULIN _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4630 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 THROMBOMODULIN 1 $THROMBOMODULIN . . . native . . . . . 4630 1 2 N-ACETYL-D-GLUCOSAMINE-1 2 $NAG . . . native . . . . . 4630 1 3 N-ACETYL-D-GLUCOSAMINE-2 2 $NAG . . . native . . . . . 4630 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . 4630 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . 4630 1 3 disulfide single . 1 . 1 CYS 29 29 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . 4630 1 4 disulfide single . 1 . 1 CYS 47 47 SG . 1 . 1 CYS 52 52 SG . . . . . . . . . . 4630 1 5 disulfide single . 1 . 1 CYS 56 56 SG . 1 . 1 CYS 64 64 SG . . . . . . . . . . 4630 1 6 disulfide single . 1 . 1 CYS 66 66 SG . 1 . 1 CYS 78 78 SG . . . . . . . . . . 4630 1 7 glycosylic single . 1 . 1 ASN 21 21 ND2 . 2 . 2 NAG 1 1 C1 . . . . . . . . . . 4630 1 8 glycosylic single . 1 . 1 ASN 48 48 ND2 . 3 . 2 NAG 1 1 C1 . . . . . . . . . . 4630 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 1DQB . . . . . . 4630 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID THROMBOMODULIN system 4630 1 THROMBOMODULIN abbreviation 4630 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_THROMBOMODULIN _Entity.Sf_category entity _Entity.Sf_framecode THROMBOMODULIN _Entity.Entry_ID 4630 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name THROMBOMODULIN _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 ; HMEPVDPCFRANCEYQCQPL NQTSYLCVCAEGFAPIPHEP HRCQMFCNQTACPADCDPNT QASCECPEGYILDDGFICTD IDE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 83 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 1DQB . "Nmr Structure Of Thrombomodulin Egf(4-5)" . . . . . 100.00 83 100.00 100.00 3.70e-52 . . . . 4630 1 2 no PDB 1DX5 . "Crystal Structure Of The Thrombin-Thrombomodulin Complex" . . . . . 98.80 118 97.56 100.00 1.97e-49 . . . . 4630 1 3 no PDB 1ZAQ . "Fourth Egf-Like Domain Of Thrombomodulin, Nmr, 12 Structures" . . . . . 53.01 44 100.00 100.00 1.70e-22 . . . . 4630 1 4 no PDB 3GIS . "Crystal Structure Of Na-Free Thrombin In Complex With Thrombomodulin" . . . . . 98.80 121 97.56 100.00 1.03e-49 . . . . 4630 1 5 no DBJ BAA00149 . "thrombomodulin precursor [Homo sapiens]" . . . . . 98.80 575 98.78 100.00 3.18e-48 . . . . 4630 1 6 no DBJ BAG53913 . "unnamed protein product [Homo sapiens]" . . . . . 98.80 557 97.56 98.78 1.24e-47 . . . . 4630 1 7 no DBJ BAJ17754 . "thrombomodulin [synthetic construct]" . . . . . 98.80 575 98.78 100.00 3.37e-48 . . . . 4630 1 8 no EMBL CAA29045 . "thrombomodulin [Homo sapiens]" . . . . . 98.80 575 98.78 100.00 3.18e-48 . . . . 4630 1 9 no GB AAA61175 . "thrombomodulin precursor [Homo sapiens]" . . . . . 98.80 575 98.78 100.00 3.37e-48 . . . . 4630 1 10 no GB AAB27209 . "thrombomodulin [human, urine, Peptide, 468 aa]" . . . . . 98.80 468 98.78 100.00 4.67e-48 . . . . 4630 1 11 no GB AAB59508 . "thrombomodulin [Homo sapiens]" . . . . . 98.80 575 98.78 100.00 3.37e-48 . . . . 4630 1 12 no GB AAD49735 . "thrombomodulin precursor [Saimiri sciureus]" . . . . . 98.80 575 98.78 100.00 3.37e-48 . . . . 4630 1 13 no GB AAH35602 . "Thrombomodulin [Homo sapiens]" . . . . . 98.80 575 98.78 100.00 3.18e-48 . . . . 4630 1 14 no PRF 1403353A . thrombomodulin . . . . . 98.80 575 98.78 100.00 3.18e-48 . . . . 4630 1 15 no REF NP_000352 . "thrombomodulin precursor [Homo sapiens]" . . . . . 98.80 575 98.78 100.00 3.37e-48 . . . . 4630 1 16 no REF XP_003829427 . "PREDICTED: thrombomodulin [Pan paniscus]" . . . . . 98.80 631 98.78 100.00 2.98e-48 . . . . 4630 1 17 no REF XP_525283 . "PREDICTED: thrombomodulin [Pan troglodytes]" . . . . . 98.80 631 98.78 100.00 3.13e-48 . . . . 4630 1 18 no SP P07204 . "RecName: Full=Thrombomodulin; Short=TM; AltName: Full=Fetomodulin; AltName: CD_antigen=CD141; Flags: Precursor" . . . . . 98.80 575 98.78 100.00 3.37e-48 . . . . 4630 1 19 no SP Q71U07 . "RecName: Full=Thrombomodulin; Short=TM; AltName: CD_antigen=CD141; Flags: Precursor" . . . . . 98.80 575 98.78 100.00 3.37e-48 . . . . 4630 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID THROMBOMODULIN common 4630 1 THROMBOMODULIN abbreviation 4630 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 1 HIS . 4630 1 2 2 MET . 4630 1 3 3 GLU . 4630 1 4 4 PRO . 4630 1 5 5 VAL . 4630 1 6 6 ASP . 4630 1 7 7 PRO . 4630 1 8 8 CYS . 4630 1 9 9 PHE . 4630 1 10 10 ARG . 4630 1 11 11 ALA . 4630 1 12 12 ASN . 4630 1 13 13 CYS . 4630 1 14 14 GLU . 4630 1 15 15 TYR . 4630 1 16 16 GLN . 4630 1 17 17 CYS . 4630 1 18 18 GLN . 4630 1 19 19 PRO . 4630 1 20 20 LEU . 4630 1 21 21 ASN . 4630 1 22 22 GLN . 4630 1 23 23 THR . 4630 1 24 24 SER . 4630 1 25 25 TYR . 4630 1 26 26 LEU . 4630 1 27 27 CYS . 4630 1 28 28 VAL . 4630 1 29 29 CYS . 4630 1 30 30 ALA . 4630 1 31 31 GLU . 4630 1 32 32 GLY . 4630 1 33 33 PHE . 4630 1 34 34 ALA . 4630 1 35 35 PRO . 4630 1 36 36 ILE . 4630 1 37 37 PRO . 4630 1 38 38 HIS . 4630 1 39 39 GLU . 4630 1 40 40 PRO . 4630 1 41 41 HIS . 4630 1 42 42 ARG . 4630 1 43 43 CYS . 4630 1 44 44 GLN . 4630 1 45 45 MET . 4630 1 46 46 PHE . 4630 1 47 47 CYS . 4630 1 48 48 ASN . 4630 1 49 49 GLN . 4630 1 50 50 THR . 4630 1 51 51 ALA . 4630 1 52 52 CYS . 4630 1 53 53 PRO . 4630 1 54 54 ALA . 4630 1 55 55 ASP . 4630 1 56 56 CYS . 4630 1 57 57 ASP . 4630 1 58 58 PRO . 4630 1 59 59 ASN . 4630 1 60 60 THR . 4630 1 61 61 GLN . 4630 1 62 62 ALA . 4630 1 63 63 SER . 4630 1 64 64 CYS . 4630 1 65 65 GLU . 4630 1 66 66 CYS . 4630 1 67 67 PRO . 4630 1 68 68 GLU . 4630 1 69 69 GLY . 4630 1 70 70 TYR . 4630 1 71 71 ILE . 4630 1 72 72 LEU . 4630 1 73 73 ASP . 4630 1 74 74 ASP . 4630 1 75 75 GLY . 4630 1 76 76 PHE . 4630 1 77 77 ILE . 4630 1 78 78 CYS . 4630 1 79 79 THR . 4630 1 80 80 ASP . 4630 1 81 81 ILE . 4630 1 82 82 ASP . 4630 1 83 83 GLU . 4630 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 . HIS 1 1 4630 1 . MET 2 2 4630 1 . GLU 3 3 4630 1 . PRO 4 4 4630 1 . VAL 5 5 4630 1 . ASP 6 6 4630 1 . PRO 7 7 4630 1 . CYS 8 8 4630 1 . PHE 9 9 4630 1 . ARG 10 10 4630 1 . ALA 11 11 4630 1 . ASN 12 12 4630 1 . CYS 13 13 4630 1 . GLU 14 14 4630 1 . TYR 15 15 4630 1 . GLN 16 16 4630 1 . CYS 17 17 4630 1 . GLN 18 18 4630 1 . PRO 19 19 4630 1 . LEU 20 20 4630 1 . ASN 21 21 4630 1 . GLN 22 22 4630 1 . THR 23 23 4630 1 . SER 24 24 4630 1 . TYR 25 25 4630 1 . LEU 26 26 4630 1 . CYS 27 27 4630 1 . VAL 28 28 4630 1 . CYS 29 29 4630 1 . ALA 30 30 4630 1 . GLU 31 31 4630 1 . GLY 32 32 4630 1 . PHE 33 33 4630 1 . ALA 34 34 4630 1 . PRO 35 35 4630 1 . ILE 36 36 4630 1 . PRO 37 37 4630 1 . HIS 38 38 4630 1 . GLU 39 39 4630 1 . PRO 40 40 4630 1 . HIS 41 41 4630 1 . ARG 42 42 4630 1 . CYS 43 43 4630 1 . GLN 44 44 4630 1 . MET 45 45 4630 1 . PHE 46 46 4630 1 . CYS 47 47 4630 1 . ASN 48 48 4630 1 . GLN 49 49 4630 1 . THR 50 50 4630 1 . ALA 51 51 4630 1 . CYS 52 52 4630 1 . PRO 53 53 4630 1 . ALA 54 54 4630 1 . ASP 55 55 4630 1 . CYS 56 56 4630 1 . ASP 57 57 4630 1 . PRO 58 58 4630 1 . ASN 59 59 4630 1 . THR 60 60 4630 1 . GLN 61 61 4630 1 . ALA 62 62 4630 1 . SER 63 63 4630 1 . CYS 64 64 4630 1 . GLU 65 65 4630 1 . CYS 66 66 4630 1 . PRO 67 67 4630 1 . GLU 68 68 4630 1 . GLY 69 69 4630 1 . TYR 70 70 4630 1 . ILE 71 71 4630 1 . LEU 72 72 4630 1 . ASP 73 73 4630 1 . ASP 74 74 4630 1 . GLY 75 75 4630 1 . PHE 76 76 4630 1 . ILE 77 77 4630 1 . CYS 78 78 4630 1 . THR 79 79 4630 1 . ASP 80 80 4630 1 . ILE 81 81 4630 1 . ASP 82 82 4630 1 . GLU 83 83 4630 1 stop_ save_ save_NAG _Entity.Sf_category entity _Entity.Sf_framecode NAG _Entity.Entry_ID 4630 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name NAG _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID NAG _Entity.Nonpolymer_comp_label $chem_comp_NAG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . NAG . 4630 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 4630 _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 $THROMBOMODULIN . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4630 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 4630 _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 $THROMBOMODULIN . 'recombinant technology' 'Pichia pastoris' Yeast . . Pichia pastoris . . . . . . . . . . . . . . . . . . . . . . . 4630 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 4630 _Chem_comp.ID NAG _Chem_comp.Provenance . _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code . _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-07-01 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 8PCH _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 11:20:45 2011 ; _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 O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 4630 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 4630 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 4630 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 4630 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 4630 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 4630 NAG CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.2 4630 NAG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 4630 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 4630 NAG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . R 0 . . . . no no . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 4630 NAG C2 . C2 . . C . . R 0 . . . . no no . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 4630 NAG C3 . C3 . . C . . R 0 . . . . no no . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 4630 NAG C4 . C4 . . C . . S 0 . . . . no no . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 4630 NAG C5 . C5 . . C . . R 0 . . . . no no . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 4630 NAG C6 . C6 . . C . . N 0 . . . . no no . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 4630 NAG C7 . C7 . . C . . N 0 . . . . no no . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 4630 NAG C8 . C8 . . C . . N 0 . . . . no no . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 4630 NAG N2 . N2 . . N . . N 0 . . . . no no . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 4630 NAG O1 . O1 . . O . . N 0 . . . . no yes . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 4630 NAG O3 . O3 . . O . . N 0 . . . . no yes . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 4630 NAG O4 . O4 . . O . . N 0 . . . . no no . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 4630 NAG O5 . O5 . . O . . N 0 . . . . no no . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 4630 NAG O6 . O6 . . O . . N 0 . . . . no no . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 4630 NAG O7 . O7 . . O . . N 0 . . . . no no . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 4630 NAG H1 . H1 . . H . . N 0 . . . . no no . . . . 8.478 . 28.225 . 26.471 . 0.133 1.040 -1.509 16 . 4630 NAG H2 . H2 . . H . . N 0 . . . . no no . . . . 5.890 . 29.142 . 27.814 . 0.879 -0.163 1.197 17 . 4630 NAG H3 . H3 . . H . . N 0 . . . . no no . . . . 8.731 . 29.311 . 28.891 . -0.174 -1.478 -1.350 18 . 4630 NAG H4 . H4 . . H . . N 0 . . . . no no . . . . 6.536 . 27.433 . 29.822 . -1.483 -1.091 1.382 19 . 4630 NAG H5 . H5 . . H . . N 0 . . . . no no . . . . 8.975 . 26.694 . 28.151 . -2.123 0.154 -1.332 20 . 4630 NAG H61 . H61 . . H . . N 0 . . . . no no . . . . 7.813 . 24.494 . 27.959 . -4.088 -0.333 0.157 21 . 4630 NAG H62 . H62 . . H . . N 0 . . . . no no . . . . 8.230 . 24.913 . 29.659 . -3.320 0.645 1.431 22 . 4630 NAG H81 . H81 . . H . . N 0 . . . . no no . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 4630 NAG H82 . H82 . . H . . N 0 . . . . no no . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 4630 NAG H83 . H83 . . H . . N 0 . . . . no no . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 4630 NAG HN2 . HN2 . . H . . N 0 . . . . no no . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 4630 NAG HO1 . HO1 . . H . . N 0 . . . . no no . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 4630 NAG HO3 . HO3 . . H . . N 0 . . . . no no . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 4630 NAG HO4 . HO4 . . H . . N 0 . . . . no no . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 4630 NAG HO6 . HO6 . . H . . N 0 . . . . no no . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 4630 NAG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 4630 NAG 2 . SING C1 O1 no N 2 . 4630 NAG 3 . SING C1 O5 no N 3 . 4630 NAG 4 . SING C1 H1 no N 4 . 4630 NAG 5 . SING C2 C3 no N 5 . 4630 NAG 6 . SING C2 N2 no N 6 . 4630 NAG 7 . SING C2 H2 no N 7 . 4630 NAG 8 . SING C3 C4 no N 8 . 4630 NAG 9 . SING C3 O3 no N 9 . 4630 NAG 10 . SING C3 H3 no N 10 . 4630 NAG 11 . SING C4 C5 no N 11 . 4630 NAG 12 . SING C4 O4 no N 12 . 4630 NAG 13 . SING C4 H4 no N 13 . 4630 NAG 14 . SING C5 C6 no N 14 . 4630 NAG 15 . SING C5 O5 no N 15 . 4630 NAG 16 . SING C5 H5 no N 16 . 4630 NAG 17 . SING C6 O6 no N 17 . 4630 NAG 18 . SING C6 H61 no N 18 . 4630 NAG 19 . SING C6 H62 no N 19 . 4630 NAG 20 . SING C7 C8 no N 20 . 4630 NAG 21 . SING C7 N2 no N 21 . 4630 NAG 22 . DOUB C7 O7 no N 22 . 4630 NAG 23 . SING C8 H81 no N 23 . 4630 NAG 24 . SING C8 H82 no N 24 . 4630 NAG 25 . SING C8 H83 no N 25 . 4630 NAG 26 . SING N2 HN2 no N 26 . 4630 NAG 27 . SING O1 HO1 no N 27 . 4630 NAG 28 . SING O3 HO3 no N 28 . 4630 NAG 29 . SING O4 HO4 no N 29 . 4630 NAG 30 . SING O6 HO6 no N 30 . 4630 NAG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4630 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 THROMBOMODULIN [U-15N] . . 1 $THROMBOMODULIN . . 1 . . mM . . . . 4630 1 2 N-ACETYL-D-GLUCOSAMINE . . . 2 $NAG . . 2 . . mM . . . . 4630 1 3 H2O . . . . . . . 90 . . % . . . . 4630 1 4 D2O . . . . . . . 10 . . % . . . . 4630 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4630 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 THROMBOMODULIN . . . 1 $THROMBOMODULIN . . 1 . . mM . . . . 4630 2 2 N-ACETYL-D-GLUCOSAMINE . . . 2 $NAG . . 2 . . mM . . . . 4630 2 3 D2O . . . . . . . 100 . . % . . . . 4630 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4630 _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 6.5 . pH 4630 1 temperature 310 . K 4630 1 'ionic strength' 0 . M 4630 1 pressure 1 . atm 4630 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4630 _Software.ID 1 _Software.Name XWINNMR _Software.Version 3.0 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 4630 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4630 _Software.ID 2 _Software.Name FELIX _Software.Version 97.0 _Software.Details 'Molecular Simulations Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4630 2 stop_ save_ save_DGII _Software.Sf_category software _Software.Sf_framecode DGII _Software.Entry_ID 4630 _Software.ID 3 _Software.Name DGII _Software.Version 97.0 _Software.Details 'Molecular Simulations Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 4630 3 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4630 _Software.ID 4 _Software.Name X-PLOR _Software.Version 3.5 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 4630 4 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 4630 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4630 _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 DRX . 600 . . . 4630 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 4630 _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 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4630 1 2 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4630 1 3 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4630 1 stop_ save_ ######################## # Coupling constants # ######################## save_JHNHA _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode JHNHA _Coupling_constant_list.Entry_ID 4630 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4630 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 6 6 ASP H H 1 . . 1 1 6 6 ASP HA H 1 . 5.70 . . . . . . . . . . . . . . 4630 1 2 3JHNHA . 1 1 9 9 PHE H H 1 . . 1 1 9 9 PHE HA H 1 . 2.90 . . . . . . . . . . . . . . 4630 1 3 3JHNHA . 1 1 11 11 ALA H H 1 . . 1 1 11 11 ALA HA H 1 . 4.90 . . . . . . . . . . . . . . 4630 1 4 3JHNHA . 1 1 13 13 CYS H H 1 . . 1 1 13 13 CYS HA H 1 . 3.90 . . . . . . . . . . . . . . 4630 1 5 3JHNHA . 1 1 14 14 GLU H H 1 . . 1 1 14 14 GLU HA H 1 . 3.10 . . . . . . . . . . . . . . 4630 1 6 3JHNHA . 1 1 15 15 TYR H H 1 . . 1 1 15 15 TYR HA H 1 . 9.50 . . . . . . . . . . . . . . 4630 1 7 3JHNHA . 1 1 17 17 CYS H H 1 . . 1 1 17 17 CYS HA H 1 . 8.20 . . . . . . . . . . . . . . 4630 1 8 3JHNHA . 1 1 18 18 GLN H H 1 . . 1 1 18 18 GLN HA H 1 . 8.90 . . . . . . . . . . . . . . 4630 1 9 3JHNHA . 1 1 21 21 ASN H H 1 . . 1 1 21 21 ASN HA H 1 . 4.30 . . . . . . . . . . . . . . 4630 1 10 3JHNHA . 1 1 23 23 THR H H 1 . . 1 1 23 23 THR HA H 1 . 8.60 . . . . . . . . . . . . . . 4630 1 11 3JHNHA . 1 1 26 26 LEU H H 1 . . 1 1 26 26 LEU HA H 1 . 8.40 . . . . . . . . . . . . . . 4630 1 12 3JHNHA . 1 1 28 28 VAL H H 1 . . 1 1 28 28 VAL HA H 1 . 8.90 . . . . . . . . . . . . . . 4630 1 13 3JHNHA . 1 1 29 29 CYS H H 1 . . 1 1 29 29 CYS HA H 1 . 8.10 . . . . . . . . . . . . . . 4630 1 14 3JHNHA . 1 1 30 30 ALA H H 1 . . 1 1 30 30 ALA HA H 1 . 4.90 . . . . . . . . . . . . . . 4630 1 15 3JHNHA . 1 1 31 31 GLU H H 1 . . 1 1 31 31 GLU HA H 1 . 2.30 . . . . . . . . . . . . . . 4630 1 16 3JHNHA . 1 1 36 36 ILE H H 1 . . 1 1 36 36 ILE HA H 1 . 4.70 . . . . . . . . . . . . . . 4630 1 17 3JHNHA . 1 1 43 43 CYS H H 1 . . 1 1 43 43 CYS HA H 1 . 8.10 . . . . . . . . . . . . . . 4630 1 18 3JHNHA . 1 1 45 45 MET H H 1 . . 1 1 45 45 MET HA H 1 . 3.60 . . . . . . . . . . . . . . 4630 1 19 3JHNHA . 1 1 52 52 CYS H H 1 . . 1 1 52 52 CYS HA H 1 . 8.10 . . . . . . . . . . . . . . 4630 1 20 3JHNHA . 1 1 54 54 ALA H H 1 . . 1 1 54 54 ALA HA H 1 . 4.10 . . . . . . . . . . . . . . 4630 1 21 3JHNHA . 1 1 56 56 CYS H H 1 . . 1 1 56 56 CYS HA H 1 . 4.10 . . . . . . . . . . . . . . 4630 1 22 3JHNHA . 1 1 60 60 THR H H 1 . . 1 1 60 60 THR HA H 1 . 8.60 . . . . . . . . . . . . . . 4630 1 23 3JHNHA . 1 1 62 62 ALA H H 1 . . 1 1 62 62 ALA HA H 1 . 4.60 . . . . . . . . . . . . . . 4630 1 24 3JHNHA . 1 1 68 68 GLU H H 1 . . 1 1 68 68 GLU HA H 1 . 4.40 . . . . . . . . . . . . . . 4630 1 25 3JHNHA . 1 1 70 70 TYR H H 1 . . 1 1 70 70 TYR HA H 1 . 4.70 . . . . . . . . . . . . . . 4630 1 26 3JHNHA . 1 1 72 72 LEU H H 1 . . 1 1 72 72 LEU HA H 1 . 4.60 . . . . . . . . . . . . . . 4630 1 27 3JHNHA . 1 1 74 74 ASP H H 1 . . 1 1 74 74 ASP HA H 1 . 4.60 . . . . . . . . . . . . . . 4630 1 28 3JHNHA . 1 1 77 77 ILE H H 1 . . 1 1 77 77 ILE HA H 1 . 5.40 . . . . . . . . . . . . . . 4630 1 29 3JHNHA . 1 1 81 81 ILE H H 1 . . 1 1 81 81 ILE HA H 1 . 5.50 . . . . . . . . . . . . . . 4630 1 stop_ save_ save_JHAHB _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode JHAHB _Coupling_constant_list.Entry_ID 4630 _Coupling_constant_list.ID 2 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4630 2 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHAHB . 1 1 8 8 CYS HA H 1 . . 1 1 8 8 CYS HB2 H 1 . 12.00 . . . . . . . . . . . . . . 4630 2 2 3JHAHB . 1 1 8 8 CYS HA H 1 . . 1 1 8 8 CYS HB3 H 1 . 4.00 . . . . . . . . . . . . . . 4630 2 3 3JHAHB . 1 1 10 10 ARG HA H 1 . . 1 1 10 10 ARG HB2 H 1 . 12.00 . . . . . . . . . . . . . . 4630 2 4 3JHAHB . 1 1 10 10 ARG HA H 1 . . 1 1 10 10 ARG HB3 H 1 . 4.00 . . . . . . . . . . . . . . 4630 2 5 3JHAHB . 1 1 15 15 TYR HA H 1 . . 1 1 15 15 TYR HB2 H 1 . 12.00 . . . . . . . . . . . . . . 4630 2 6 3JHAHB . 1 1 15 15 TYR HA H 1 . . 1 1 15 15 TYR HB3 H 1 . 4.00 . . . . . . . . . . . . . . 4630 2 7 3JHAHB . 1 1 27 27 CYS HA H 1 . . 1 1 27 27 CYS HB2 H 1 . 12.00 . . . . . . . . . . . . . . 4630 2 8 3JHAHB . 1 1 27 27 CYS HA H 1 . . 1 1 27 27 CYS HB3 H 1 . 4.00 . . . . . . . . . . . . . . 4630 2 9 3JHAHB . 1 1 29 29 CYS HA H 1 . . 1 1 29 29 CYS HB2 H 1 . 12.00 . . . . . . . . . . . . . . 4630 2 10 3JHAHB . 1 1 29 29 CYS HA H 1 . . 1 1 29 29 CYS HB3 H 1 . 4.00 . . . . . . . . . . . . . . 4630 2 11 3JHAHB . 1 1 33 33 PHE HA H 1 . . 1 1 33 33 PHE HB2 H 1 . 4.00 . . . . . . . . . . . . . . 4630 2 12 3JHAHB . 1 1 33 33 PHE HA H 1 . . 1 1 33 33 PHE HB3 H 1 . 12.00 . . . . . . . . . . . . . . 4630 2 13 3JHAHB . 1 1 66 66 CYS HA H 1 . . 1 1 66 66 CYS HB2 H 1 . 12.00 . . . . . . . . . . . . . . 4630 2 14 3JHAHB . 1 1 66 66 CYS HA H 1 . . 1 1 66 66 CYS HB3 H 1 . 4.00 . . . . . . . . . . . . . . 4630 2 stop_ save_