data_26511 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26511 _Entry.Title ; Anisotropic rotational diffusion of perdeuterated HIV protease from 15N NMR relaxation measurements at two magnetic fields ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-02-17 _Entry.Accession_date 2015-02-17 _Entry.Last_release_date 2015-02-24 _Entry.Original_release_date 2015-02-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _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 Nico Tjandra . . . 26511 2 Paul Wingfield . . . 26511 3 Stephen Stahl . . . 26511 4 Ad Bax . . . 26511 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_NOEs 1 26511 heteronucl_T1_relaxation 2 26511 heteronucl_T2_relaxation 2 26511 order_parameters 6 26511 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'heteronuclear NOE values' 77 26511 'T1 relaxation values' 156 26511 'T2 relaxation values' 156 26511 'order parameters' 462 26511 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-02-24 2015-02-17 original author . 26511 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26511 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8953218 _Citation.Full_citation . _Citation.Title 'Anisotropic rotational diffusion of perdeuterated HIV protease from 15N NMR relaxation measurements at two magnetic fields' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue 3 _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 273 _Citation.Page_last 284 _Citation.Year 1996 _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 Nico Tjandra . . . 26511 1 2 Paul Wingfield . . . 26511 1 3 Stephen Stahl . . . 26511 1 4 Ad Bax . . . 26511 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26511 _Assembly.ID 1 _Assembly.Name 'HIV-1 protease' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'protease, 1' 1 $protease A . yes native no no . . . 26511 1 2 'protease, 2' 1 $protease A . yes native no no . . . 26511 1 3 'DMP323, 1' 2 $entity_DMP B . no native no no . . . 26511 1 4 'DMP323, 2' 2 $entity_DMP B . no native no no . . . 26511 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_protease _Entity.Sf_category entity _Entity.Sf_framecode protease _Entity.Entry_ID 26511 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name protease _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 ; PQVTLWQRPLVTIKIGGQLK EALLDTGADDTVLEEMSLGR WKKMIGGIGGFIKVRQYDQI LIEIAGHKAIGTVLVGPTPV NIIGRNLLTQIGATLNF ; _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 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . _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 1BVE . "Hiv-1 Protease-Dmp323 Complex In Solution, Nmr, 28 Structures" . . . . . 101.03 99 96.94 96.94 4.97e-55 . . . . 26511 1 2 no PDB 1BVG . "Hiv-1 Protease-Dmp323 Complex In Solution, Nmr Minimized Average Structure" . . . . . 101.03 99 96.94 96.94 4.97e-55 . . . . 26511 1 3 no PDB 1DMP . "Structure Of Hiv-1 Protease Complex" . . . . . 101.03 99 96.94 96.94 1.10e-54 . . . . 26511 1 4 no PDB 1HVH . "Nonpeptide Cyclic Cyanoguanidines As Hiv Protease Inhibitors" . . . . . 102.06 99 96.97 96.97 4.83e-56 . . . . 26511 1 5 no PDB 1HVR . "Rational Design Of Potent, Bioavailable, Nonpeptide Cyclic Ureas As Hiv Protease Inhibitors" . . . . . 102.06 99 96.97 96.97 1.04e-55 . . . . 26511 1 6 no PDB 1HWR . "Molecular Recognition Of Cyclic Urea Hiv Protease Inhibitors" . . . . . 101.03 99 96.94 96.94 4.97e-55 . . . . 26511 1 7 no PDB 1QBR . "Hiv-1 Protease Inhibitors Wiih Low Nanomolar Potency" . . . . . 102.06 99 96.97 96.97 4.83e-56 . . . . 26511 1 8 no PDB 1QBS . "Hiv-1 Protease Inhibitors Wiih Low Nanomolar Potency" . . . . . 102.06 99 96.97 96.97 1.04e-55 . . . . 26511 1 9 no PDB 1QBT . "Hiv-1 Protease Inhibitors Wiih Low Nanomolar Potency" . . . . . 102.06 99 96.97 96.97 4.83e-56 . . . . 26511 1 10 no PDB 1QBU . "Hiv-1 Protease Inhibitors Wiih Low Nanomolar Potency" . . . . . 102.06 99 96.97 96.97 4.83e-56 . . . . 26511 1 11 no PDB 3MIM . "X-Ray Snapshot Of Hiv-1 Protease In Action: Observation Of Tetrahedral Intermediate And Its Sihb With Catalytic Aspartate" . . . . . 102.06 104 96.97 96.97 5.20e-56 . . . . 26511 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 PRO . 26511 1 2 2 GLN . 26511 1 3 3 VAL . 26511 1 4 4 THR . 26511 1 5 5 LEU . 26511 1 6 6 TRP . 26511 1 7 7 GLN . 26511 1 8 8 ARG . 26511 1 9 9 PRO . 26511 1 10 10 LEU . 26511 1 11 11 VAL . 26511 1 12 12 THR . 26511 1 13 13 ILE . 26511 1 14 14 LYS . 26511 1 15 15 ILE . 26511 1 16 16 GLY . 26511 1 17 17 GLY . 26511 1 18 18 GLN . 26511 1 19 19 LEU . 26511 1 20 20 LYS . 26511 1 21 21 GLU . 26511 1 22 22 ALA . 26511 1 23 23 LEU . 26511 1 24 24 LEU . 26511 1 25 25 ASP . 26511 1 26 26 THR . 26511 1 27 27 GLY . 26511 1 28 28 ALA . 26511 1 29 29 ASP . 26511 1 30 30 ASP . 26511 1 31 31 THR . 26511 1 32 32 VAL . 26511 1 33 33 LEU . 26511 1 34 34 GLU . 26511 1 35 35 GLU . 26511 1 36 36 MET . 26511 1 37 37 SER . 26511 1 38 38 LEU . 26511 1 39 40 GLY . 26511 1 40 41 ARG . 26511 1 41 42 TRP . 26511 1 42 43 LYS . 26511 1 43 45 LYS . 26511 1 44 46 MET . 26511 1 45 47 ILE . 26511 1 46 48 GLY . 26511 1 47 49 GLY . 26511 1 48 50 ILE . 26511 1 49 51 GLY . 26511 1 50 52 GLY . 26511 1 51 53 PHE . 26511 1 52 54 ILE . 26511 1 53 55 LYS . 26511 1 54 56 VAL . 26511 1 55 57 ARG . 26511 1 56 58 GLN . 26511 1 57 59 TYR . 26511 1 58 60 ASP . 26511 1 59 61 GLN . 26511 1 60 62 ILE . 26511 1 61 63 LEU . 26511 1 62 64 ILE . 26511 1 63 65 GLU . 26511 1 64 66 ILE . 26511 1 65 67 ALA . 26511 1 66 68 GLY . 26511 1 67 69 HIS . 26511 1 68 70 LYS . 26511 1 69 71 ALA . 26511 1 70 72 ILE . 26511 1 71 73 GLY . 26511 1 72 74 THR . 26511 1 73 75 VAL . 26511 1 74 76 LEU . 26511 1 75 77 VAL . 26511 1 76 78 GLY . 26511 1 77 79 PRO . 26511 1 78 80 THR . 26511 1 79 81 PRO . 26511 1 80 82 VAL . 26511 1 81 83 ASN . 26511 1 82 84 ILE . 26511 1 83 85 ILE . 26511 1 84 86 GLY . 26511 1 85 87 ARG . 26511 1 86 88 ASN . 26511 1 87 89 LEU . 26511 1 88 90 LEU . 26511 1 89 91 THR . 26511 1 90 92 GLN . 26511 1 91 93 ILE . 26511 1 92 94 GLY . 26511 1 93 95 ALA . 26511 1 94 96 THR . 26511 1 95 97 LEU . 26511 1 96 98 ASN . 26511 1 97 99 PHE . 26511 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 . PRO 1 1 26511 1 . GLN 2 2 26511 1 . VAL 3 3 26511 1 . THR 4 4 26511 1 . LEU 5 5 26511 1 . TRP 6 6 26511 1 . GLN 7 7 26511 1 . ARG 8 8 26511 1 . PRO 9 9 26511 1 . LEU 10 10 26511 1 . VAL 11 11 26511 1 . THR 12 12 26511 1 . ILE 13 13 26511 1 . LYS 14 14 26511 1 . ILE 15 15 26511 1 . GLY 16 16 26511 1 . GLY 17 17 26511 1 . GLN 18 18 26511 1 . LEU 19 19 26511 1 . LYS 20 20 26511 1 . GLU 21 21 26511 1 . ALA 22 22 26511 1 . LEU 23 23 26511 1 . LEU 24 24 26511 1 . ASP 25 25 26511 1 . THR 26 26 26511 1 . GLY 27 27 26511 1 . ALA 28 28 26511 1 . ASP 29 29 26511 1 . ASP 30 30 26511 1 . THR 31 31 26511 1 . VAL 32 32 26511 1 . LEU 33 33 26511 1 . GLU 34 34 26511 1 . GLU 35 35 26511 1 . MET 36 36 26511 1 . SER 37 37 26511 1 . LEU 38 38 26511 1 . GLY 39 39 26511 1 . ARG 40 40 26511 1 . TRP 41 41 26511 1 . LYS 42 42 26511 1 . LYS 43 43 26511 1 . MET 44 44 26511 1 . ILE 45 45 26511 1 . GLY 46 46 26511 1 . GLY 47 47 26511 1 . ILE 48 48 26511 1 . GLY 49 49 26511 1 . GLY 50 50 26511 1 . PHE 51 51 26511 1 . ILE 52 52 26511 1 . LYS 53 53 26511 1 . VAL 54 54 26511 1 . ARG 55 55 26511 1 . GLN 56 56 26511 1 . TYR 57 57 26511 1 . ASP 58 58 26511 1 . GLN 59 59 26511 1 . ILE 60 60 26511 1 . LEU 61 61 26511 1 . ILE 62 62 26511 1 . GLU 63 63 26511 1 . ILE 64 64 26511 1 . ALA 65 65 26511 1 . GLY 66 66 26511 1 . HIS 67 67 26511 1 . LYS 68 68 26511 1 . ALA 69 69 26511 1 . ILE 70 70 26511 1 . GLY 71 71 26511 1 . THR 72 72 26511 1 . VAL 73 73 26511 1 . LEU 74 74 26511 1 . VAL 75 75 26511 1 . GLY 76 76 26511 1 . PRO 77 77 26511 1 . THR 78 78 26511 1 . PRO 79 79 26511 1 . VAL 80 80 26511 1 . ASN 81 81 26511 1 . ILE 82 82 26511 1 . ILE 83 83 26511 1 . GLY 84 84 26511 1 . ARG 85 85 26511 1 . ASN 86 86 26511 1 . LEU 87 87 26511 1 . LEU 88 88 26511 1 . THR 89 89 26511 1 . GLN 90 90 26511 1 . ILE 91 91 26511 1 . GLY 92 92 26511 1 . ALA 93 93 26511 1 . THR 94 94 26511 1 . LEU 95 95 26511 1 . ASN 96 96 26511 1 . PHE 97 97 26511 1 stop_ save_ save_entity_DMP _Entity.Sf_category entity _Entity.Sf_framecode entity_DMP _Entity.Entry_ID 26511 _Entity.ID 2 _Entity.BMRB_code DMP _Entity.Name [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)]-2H-1,3-DIAZEPINONE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID DMP _Entity.Nonpolymer_comp_label $chem_comp_DMP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 566.687 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)]-2H-1,3-DIAZEPINONE BMRB 26511 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)]-2H-1,3-DIAZEPINONE BMRB 26511 2 DMP 'Three letter code' 26511 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 1 DMP $chem_comp_DMP 26511 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 26511 _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 $protease . 11676 virus . 'Human immunodeficiency virus 1' HIV-1 . . . . Lentivirus . . . . . . . . . . . . . . . . . . . . . . 26511 1 2 2 $entity_DMP . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26511 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 26511 _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 $protease . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26511 1 2 2 $entity_DMP . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26511 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DMP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DMP _Chem_comp.Entry_ID 26511 _Chem_comp.ID DMP _Chem_comp.Provenance PDB _Chem_comp.Name [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)]-2H-1,3-DIAZEPINONE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DMP _Chem_comp.PDB_code DMP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DMP _Chem_comp.Number_atoms_all 80 _Chem_comp.Number_atoms_nh 42 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'DMP323(INHIBITOR OF DUPONT MERCK)' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C35 H38 N2 O5' _Chem_comp.Formula_weight 566.687 _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 1MEU _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O SMILES 'OpenEye OEToolkits' 1.5.0 26511 DMP c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26511 DMP InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1 InChI InChI 1.03 26511 DMP O=C1N(C(C(O)C(O)C(N1Cc2ccc(cc2)CO)Cc3ccccc3)Cc4ccccc4)Cc5ccc(cc5)CO SMILES ACDLabs 10.04 26511 DMP OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=O)cc1 SMILES_CANONICAL CACTVS 3.341 26511 DMP OCc1ccc(CN2[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=O)cc1 SMILES CACTVS 3.341 26511 DMP XCVGQMUMMDXKCY-WZJLIZBTSA-N InChIKey InChI 1.03 26511 DMP 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 (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one 'SYSTEMATIC NAME' ACDLabs 10.04 26511 DMP (4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(phenylmethyl)-1,3-diazepan-2-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26511 DMP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -8.948 . 15.311 . 27.921 . 1.608 -0.249 -0.275 1 . 26511 DMP C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . -8.676 . 17.656 . 27.224 . 0.005 1.410 0.580 2 . 26511 DMP C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . -10.064 . 18.243 . 27.245 . -0.540 1.647 -0.835 3 . 26511 DMP C5 C5 C5 C5 . C . . S 0 . . . 1 no no . . . . -10.708 . 17.973 . 28.582 . -1.279 0.429 -1.369 4 . 26511 DMP C6 C6 C6 C6 . C . . R 0 . . . 1 no no . . . . -10.975 . 16.499 . 28.789 . -0.700 -0.861 -0.814 5 . 26511 DMP C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -7.870 . 15.692 . 25.838 . 2.359 1.254 1.423 6 . 26511 DMP C21 C21 C21 C21 . C . . N 0 . . . 1 yes no . . . . -8.401 . 16.021 . 24.478 . 2.375 0.431 2.685 7 . 26511 DMP C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . -9.773 . 16.128 . 24.159 . 3.035 -0.783 2.710 8 . 26511 DMP C23 C23 C23 C23 . C . . N 0 . . . 1 yes no . . . . -10.173 . 16.456 . 22.843 . 3.049 -1.538 3.868 9 . 26511 DMP C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . -9.195 . 16.640 . 21.846 . 2.405 -1.078 5.001 10 . 26511 DMP C25 C25 C25 C25 . C . . N 0 . . . 1 yes no . . . . -7.823 . 16.529 . 22.178 . 1.740 0.134 4.974 11 . 26511 DMP C26 C26 C26 C26 . C . . N 0 . . . 1 yes no . . . . -7.435 . 16.203 . 23.482 . 1.729 0.890 3.817 12 . 26511 DMP C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . -9.597 . 17.002 . 20.432 . 2.421 -1.900 6.263 13 . 26511 DMP C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . -7.743 . 18.042 . 28.395 . -0.972 0.523 1.352 14 . 26511 DMP C31 C31 C31 C31 . C . . N 0 . . . 1 yes no . . . . -6.354 . 18.311 . 27.895 . -1.705 1.353 2.375 15 . 26511 DMP C32 C32 C32 C32 . C . . N 0 . . . 1 yes no . . . . -5.437 . 17.262 . 27.665 . -2.769 2.145 1.987 16 . 26511 DMP C33 C33 C33 C33 . C . . N 0 . . . 1 yes no . . . . -4.179 . 17.551 . 27.096 . -3.441 2.907 2.925 17 . 26511 DMP C34 C34 C34 C34 . C . . N 0 . . . 1 yes no . . . . -3.842 . 18.882 . 26.759 . -3.049 2.876 4.250 18 . 26511 DMP C35 C35 C35 C35 . C . . N 0 . . . 1 yes no . . . . -4.754 . 19.934 . 27.001 . -1.985 2.083 4.638 19 . 26511 DMP C36 C36 C36 C36 . C . . N 0 . . . 1 yes no . . . . -6.014 . 19.642 . 27.560 . -1.316 1.318 3.701 20 . 26511 DMP C60 C60 C60 C60 . C . . N 0 . . . 1 no no . . . . -12.006 . 15.831 . 27.872 . -1.374 -2.051 -1.500 21 . 26511 DMP C61 C61 C61 C61 . C . . N 0 . . . 1 yes no . . . . -12.711 . 14.672 . 28.548 . -2.842 -2.062 -1.160 22 . 26511 DMP C62 C62 C62 C62 . C . . N 0 . . . 1 yes no . . . . -13.804 . 14.940 . 29.411 . -3.756 -1.489 -2.024 23 . 26511 DMP C63 C63 C63 C63 . C . . N 0 . . . 1 yes no . . . . -14.464 . 13.873 . 30.059 . -5.102 -1.499 -1.712 24 . 26511 DMP C64 C64 C64 C64 . C . . N 0 . . . 1 yes no . . . . -14.035 . 12.543 . 29.841 . -5.535 -2.082 -0.536 25 . 26511 DMP C65 C65 C65 C65 . C . . N 0 . . . 1 yes no . . . . -12.941 . 12.276 . 28.984 . -4.621 -2.656 0.327 26 . 26511 DMP C66 C66 C66 C66 . C . . N 0 . . . 1 yes no . . . . -12.289 . 13.339 . 28.324 . -3.275 -2.650 0.013 27 . 26511 DMP C70 C70 C70 C70 . C . . N 0 . . . 1 no no . . . . -9.787 . 14.733 . 30.052 . 1.254 -1.746 -2.150 28 . 26511 DMP C71 C71 C71 C71 . C . . N 0 . . . 1 yes no . . . . -9.878 . 15.374 . 31.394 . 1.471 -0.877 -3.362 29 . 26511 DMP C72 C72 C72 C72 . C . . N 0 . . . 1 yes no . . . . -10.703 . 14.696 . 32.309 . 2.691 -0.259 -3.561 30 . 26511 DMP C73 C73 C73 C73 . C . . N 0 . . . 1 yes no . . . . -10.734 . 15.109 . 33.642 . 2.890 0.537 -4.673 31 . 26511 DMP C74 C74 C74 C74 . C . . N 0 . . . 1 yes no . . . . -9.959 . 16.217 . 34.061 . 1.868 0.715 -5.587 32 . 26511 DMP C75 C75 C75 C75 . C . . N 0 . . . 1 yes no . . . . -9.139 . 16.914 . 33.129 . 0.648 0.095 -5.389 33 . 26511 DMP C76 C76 C76 C76 . C . . N 0 . . . 1 yes no . . . . -9.108 . 16.500 . 31.776 . 0.451 -0.704 -4.279 34 . 26511 DMP C77 C77 C77 C77 . C . . N 0 . . . 1 no no . . . . -9.976 . 16.614 . 35.521 . 2.084 1.584 -6.799 35 . 26511 DMP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -8.581 . 16.207 . 27.007 . 1.310 0.758 0.529 36 . 26511 DMP N7 N7 N7 N7 . N . . N 0 . . . 1 no no . . . . -9.839 . 15.584 . 28.889 . 0.742 -0.928 -1.048 37 . 26511 DMP O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -8.432 . 14.208 . 27.878 . 2.771 -0.599 -0.313 38 . 26511 DMP O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -9.880 . 19.618 . 27.030 . -1.434 2.761 -0.808 39 . 26511 DMP O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -11.958 . 18.605 . 28.668 . -1.177 0.410 -2.794 40 . 26511 DMP O27 O27 O27 O27 . O . . N 0 . . . 1 no no . . . . -8.689 . 17.953 . 19.846 . 3.615 -1.623 6.998 41 . 26511 DMP O77 O77 O77 O77 . O . . N 0 . . . 1 no no . . . . -11.282 . 16.513 . 36.097 . 2.585 0.786 -7.874 42 . 26511 DMP H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -8.303 . 18.168 . 26.306 . 0.102 2.368 1.092 43 . 26511 DMP H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -10.735 . 17.801 . 26.472 . 0.291 1.877 -1.501 44 . 26511 DMP H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -9.995 . 18.357 . 29.348 . -2.329 0.499 -1.088 45 . 26511 DMP H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -11.405 . 16.631 . 29.809 . -0.892 -0.909 0.257 46 . 26511 DMP H201 H201 H201 1H20 . H . . N 0 . . . 0 no no . . . . -7.773 . 14.585 . 25.931 . 2.162 2.297 1.671 47 . 26511 DMP H202 H202 H202 2H20 . H . . N 0 . . . 0 no no . . . . -6.801 . 16.006 . 25.895 . 3.327 1.176 0.926 48 . 26511 DMP H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -10.533 . 15.955 . 24.939 . 3.539 -1.142 1.825 49 . 26511 DMP H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . -11.242 . 16.567 . 22.595 . 3.565 -2.486 3.888 50 . 26511 DMP H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . -7.047 . 16.698 . 21.412 . 1.236 0.492 5.859 51 . 26511 DMP H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . -6.365 . 16.089 . 23.725 . 1.213 1.839 3.798 52 . 26511 DMP H271 H271 H271 1H27 . H . . N 0 . . . 0 no no . . . . -9.701 . 16.093 . 19.794 . 2.389 -2.959 6.007 53 . 26511 DMP H272 H272 H272 2H27 . H . . N 0 . . . 0 no no . . . . -10.649 . 17.366 . 20.389 . 1.553 -1.648 6.873 54 . 26511 DMP H301 H301 H301 1H30 . H . . N 0 . . . 0 no no . . . . -8.146 . 18.901 . 28.980 . -1.690 0.083 0.659 55 . 26511 DMP H302 H302 H302 2H30 . H . . N 0 . . . 0 no no . . . . -7.751 . 17.272 . 29.202 . -0.421 -0.271 1.857 56 . 26511 DMP H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . -5.701 . 16.224 . 27.928 . -3.075 2.170 0.952 57 . 26511 DMP H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . -3.458 . 16.735 . 26.914 . -4.272 3.527 2.622 58 . 26511 DMP H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . -2.861 . 19.101 . 26.304 . -3.573 3.472 4.982 59 . 26511 DMP H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . -4.484 . 20.975 . 26.755 . -1.678 2.059 5.673 60 . 26511 DMP H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . -6.735 . 20.457 . 27.735 . -0.485 0.698 4.003 61 . 26511 DMP H601 H601 H601 1H60 . H . . N 0 . . . 0 no no . . . . -12.738 . 16.574 . 27.480 . -1.251 -1.965 -2.580 62 . 26511 DMP H602 H602 H602 2H60 . H . . N 0 . . . 0 no no . . . . -11.542 . 15.513 . 26.908 . -0.914 -2.977 -1.155 63 . 26511 DMP H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . -14.140 . 15.977 . 29.578 . -3.418 -1.034 -2.943 64 . 26511 DMP H63 H63 H63 H63 . H . . N 0 . . . 1 no no . . . . -15.312 . 14.077 . 30.733 . -5.817 -1.051 -2.387 65 . 26511 DMP H64 H64 H64 H64 . H . . N 0 . . . 1 no no . . . . -14.556 . 11.709 . 30.341 . -6.587 -2.090 -0.292 66 . 26511 DMP H65 H65 H65 H65 . H . . N 0 . . . 1 no no . . . . -12.596 . 11.239 . 28.830 . -4.959 -3.111 1.246 67 . 26511 DMP H66 H66 H66 H66 . H . . N 0 . . . 1 no no . . . . -11.453 . 13.128 . 27.635 . -2.561 -3.098 0.688 68 . 26511 DMP H701 H701 H701 1H70 . H . . N 0 . . . 0 no no . . . . -8.863 . 14.109 . 30.007 . 2.200 -2.201 -1.855 69 . 26511 DMP H702 H702 H702 2H70 . H . . N 0 . . . 0 no no . . . . -10.576 . 13.950 . 29.967 . 0.533 -2.528 -2.387 70 . 26511 DMP H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . -11.323 . 13.844 . 31.982 . 3.489 -0.398 -2.847 71 . 26511 DMP H73 H73 H73 H73 . H . . N 0 . . . 1 no no . . . . -11.367 . 14.562 . 34.360 . 3.843 1.020 -4.827 72 . 26511 DMP H75 H75 H75 H75 . H . . N 0 . . . 1 no no . . . . -8.528 . 17.773 . 33.454 . -0.149 0.234 -6.103 73 . 26511 DMP H76 H76 H76 H76 . H . . N 0 . . . 1 no no . . . . -8.497 . 17.043 . 31.035 . -0.501 -1.187 -4.125 74 . 26511 DMP H771 H771 H771 1H77 . H . . N 0 . . . 0 no no . . . . -9.231 . 16.025 . 36.106 . 1.139 2.038 -7.093 75 . 26511 DMP H772 H772 H772 2H77 . H . . N 0 . . . 0 no no . . . . -9.550 . 17.634 . 35.665 . 2.805 2.366 -6.561 76 . 26511 DMP HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . -10.754 . 19.988 . 27.043 . -1.758 2.882 -1.711 77 . 26511 DMP HO5 HO5 HO5 HO5 . H . . N 0 . . . 1 no no . . . . -12.363 . 18.434 . 29.510 . -1.581 1.228 -3.114 78 . 26511 DMP HO27 HO27 HO27 7HO2 . H . . N 0 . . . 0 no no . . . . -8.941 . 18.180 . 18.958 . 3.585 -2.168 7.796 79 . 26511 DMP HO77 HO77 HO77 7HO7 . H . . N 0 . . . 0 no no . . . . -11.292 . 16.762 . 37.013 . 2.709 1.379 -8.627 80 . 26511 DMP 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 N2 no N 1 . 26511 DMP 2 . SING C1 N7 no N 2 . 26511 DMP 3 . DOUB C1 O1 no N 3 . 26511 DMP 4 . SING C3 C4 no N 4 . 26511 DMP 5 . SING C3 C30 no N 5 . 26511 DMP 6 . SING C3 N2 no N 6 . 26511 DMP 7 . SING C3 H3 no N 7 . 26511 DMP 8 . SING C4 C5 no N 8 . 26511 DMP 9 . SING C4 O4 no N 9 . 26511 DMP 10 . SING C4 H4 no N 10 . 26511 DMP 11 . SING C5 C6 no N 11 . 26511 DMP 12 . SING C5 O5 no N 12 . 26511 DMP 13 . SING C5 H5 no N 13 . 26511 DMP 14 . SING C6 C60 no N 14 . 26511 DMP 15 . SING C6 N7 no N 15 . 26511 DMP 16 . SING C6 H6 no N 16 . 26511 DMP 17 . SING C20 C21 no N 17 . 26511 DMP 18 . SING C20 N2 no N 18 . 26511 DMP 19 . SING C20 H201 no N 19 . 26511 DMP 20 . SING C20 H202 no N 20 . 26511 DMP 21 . DOUB C21 C22 yes N 21 . 26511 DMP 22 . SING C21 C26 yes N 22 . 26511 DMP 23 . SING C22 C23 yes N 23 . 26511 DMP 24 . SING C22 H22 no N 24 . 26511 DMP 25 . DOUB C23 C24 yes N 25 . 26511 DMP 26 . SING C23 H23 no N 26 . 26511 DMP 27 . SING C24 C25 yes N 27 . 26511 DMP 28 . SING C24 C27 no N 28 . 26511 DMP 29 . DOUB C25 C26 yes N 29 . 26511 DMP 30 . SING C25 H25 no N 30 . 26511 DMP 31 . SING C26 H26 no N 31 . 26511 DMP 32 . SING C27 O27 no N 32 . 26511 DMP 33 . SING C27 H271 no N 33 . 26511 DMP 34 . SING C27 H272 no N 34 . 26511 DMP 35 . SING C30 C31 no N 35 . 26511 DMP 36 . SING C30 H301 no N 36 . 26511 DMP 37 . SING C30 H302 no N 37 . 26511 DMP 38 . DOUB C31 C32 yes N 38 . 26511 DMP 39 . SING C31 C36 yes N 39 . 26511 DMP 40 . SING C32 C33 yes N 40 . 26511 DMP 41 . SING C32 H32 no N 41 . 26511 DMP 42 . DOUB C33 C34 yes N 42 . 26511 DMP 43 . SING C33 H33 no N 43 . 26511 DMP 44 . SING C34 C35 yes N 44 . 26511 DMP 45 . SING C34 H34 no N 45 . 26511 DMP 46 . DOUB C35 C36 yes N 46 . 26511 DMP 47 . SING C35 H35 no N 47 . 26511 DMP 48 . SING C36 H36 no N 48 . 26511 DMP 49 . SING C60 C61 no N 49 . 26511 DMP 50 . SING C60 H601 no N 50 . 26511 DMP 51 . SING C60 H602 no N 51 . 26511 DMP 52 . DOUB C61 C62 yes N 52 . 26511 DMP 53 . SING C61 C66 yes N 53 . 26511 DMP 54 . SING C62 C63 yes N 54 . 26511 DMP 55 . SING C62 H62 no N 55 . 26511 DMP 56 . DOUB C63 C64 yes N 56 . 26511 DMP 57 . SING C63 H63 no N 57 . 26511 DMP 58 . SING C64 C65 yes N 58 . 26511 DMP 59 . SING C64 H64 no N 59 . 26511 DMP 60 . DOUB C65 C66 yes N 60 . 26511 DMP 61 . SING C65 H65 no N 61 . 26511 DMP 62 . SING C66 H66 no N 62 . 26511 DMP 63 . SING C70 C71 no N 63 . 26511 DMP 64 . SING C70 N7 no N 64 . 26511 DMP 65 . SING C70 H701 no N 65 . 26511 DMP 66 . SING C70 H702 no N 66 . 26511 DMP 67 . DOUB C71 C72 yes N 67 . 26511 DMP 68 . SING C71 C76 yes N 68 . 26511 DMP 69 . SING C72 C73 yes N 69 . 26511 DMP 70 . SING C72 H72 no N 70 . 26511 DMP 71 . DOUB C73 C74 yes N 71 . 26511 DMP 72 . SING C73 H73 no N 72 . 26511 DMP 73 . SING C74 C75 yes N 73 . 26511 DMP 74 . SING C74 C77 no N 74 . 26511 DMP 75 . DOUB C75 C76 yes N 75 . 26511 DMP 76 . SING C75 H75 no N 76 . 26511 DMP 77 . SING C76 H76 no N 77 . 26511 DMP 78 . SING C77 O77 no N 78 . 26511 DMP 79 . SING C77 H771 no N 79 . 26511 DMP 80 . SING C77 H772 no N 80 . 26511 DMP 81 . SING O4 HO4 no N 81 . 26511 DMP 82 . SING O5 HO5 no N 82 . 26511 DMP 83 . SING O27 HO27 no N 83 . 26511 DMP 84 . SING O77 HO77 no N 84 . 26511 DMP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26511 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 protease '[U-100% 15N; >85% 2H]' . . 1 $protease . . 1.5 . . mM . . . . 26511 1 2 DMP323 'natural abundance' . . 2 $entity_DMP . . 1.5 . . mM . . . . 26511 1 3 'sodium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 26511 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 26511 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 26511 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26511 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 300 . K 26511 1 pH 5.2 . pH 26511 1 pressure 1 . atm 26511 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26511 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26511 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26511 1 'data analysis' 26511 1 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 26511 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 360 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 26511 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 26511 _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 AMX . 360 . . . 26511 1 2 spectrometer_2 Bruker AMX . 600 . . . 26511 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 26511 _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 . . . . . . . . . . . . . . . . 26511 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26511 1 3 '15N-{1H} NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26511 1 4 '15N-{1H} NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26511 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 26511 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 3 '15N-{1H} NOE' . . . 26511 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 GLN N N 15 . 1 1 2 2 GLN H H 1 0.600 . . . . 2 Q N . 2 Q H 26511 1 2 . 1 1 3 3 VAL N N 15 . 1 1 3 3 VAL H H 1 0.645 . . . . 3 V N . 3 V H 26511 1 3 . 1 1 7 7 GLN N N 15 . 1 1 7 7 GLN H H 1 0.696 . . . . 7 Q N . 7 Q H 26511 1 4 . 1 1 8 8 ARG N N 15 . 1 1 8 8 ARG H H 1 0.776 . . . . 8 R N . 8 R H 26511 1 5 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.766 . . . . 10 L N . 10 L H 26511 1 6 . 1 1 11 11 VAL N N 15 . 1 1 11 11 VAL H H 1 0.741 . . . . 11 V N . 11 V H 26511 1 7 . 1 1 12 12 THR N N 15 . 1 1 12 12 THR H H 1 0.716 . . . . 12 T N . 12 T H 26511 1 8 . 1 1 13 13 ILE N N 15 . 1 1 13 13 ILE H H 1 0.740 . . . . 13 I N . 13 I H 26511 1 9 . 1 1 14 14 LYS N N 15 . 1 1 14 14 LYS H H 1 0.764 . . . . 14 K N . 14 K H 26511 1 10 . 1 1 15 15 ILE N N 15 . 1 1 15 15 ILE H H 1 0.800 . . . . 15 I N . 15 I H 26511 1 11 . 1 1 16 16 GLY N N 15 . 1 1 16 16 GLY H H 1 0.752 . . . . 16 G N . 16 G H 26511 1 12 . 1 1 17 17 GLY N N 15 . 1 1 17 17 GLY H H 1 0.734 . . . . 17 G N . 17 G H 26511 1 13 . 1 1 18 18 GLN N N 15 . 1 1 18 18 GLN H H 1 0.689 . . . . 18 Q N . 18 Q H 26511 1 14 . 1 1 19 19 LEU N N 15 . 1 1 19 19 LEU H H 1 0.787 . . . . 19 L N . 19 L H 26511 1 15 . 1 1 20 20 LYS N N 15 . 1 1 20 20 LYS H H 1 0.761 . . . . 20 K N . 20 K H 26511 1 16 . 1 1 21 21 GLU N N 15 . 1 1 21 21 GLU H H 1 0.680 . . . . 21 E N . 21 E H 26511 1 17 . 1 1 22 22 ALA N N 15 . 1 1 22 22 ALA H H 1 0.773 . . . . 22 A N . 22 A H 26511 1 18 . 1 1 24 24 LEU N N 15 . 1 1 24 24 LEU H H 1 0.801 . . . . 24 L N . 24 L H 26511 1 19 . 1 1 25 25 ASP N N 15 . 1 1 25 25 ASP H H 1 0.800 . . . . 25 D N . 25 D H 26511 1 20 . 1 1 26 26 THR N N 15 . 1 1 26 26 THR H H 1 0.813 . . . . 26 T N . 26 T H 26511 1 21 . 1 1 27 27 GLY N N 15 . 1 1 27 27 GLY H H 1 0.799 . . . . 27 G N . 27 G H 26511 1 22 . 1 1 28 28 ALA N N 15 . 1 1 28 28 ALA H H 1 0.792 . . . . 28 A N . 28 A H 26511 1 23 . 1 1 29 29 ASP N N 15 . 1 1 29 29 ASP H H 1 0.753 . . . . 29 D N . 29 D H 26511 1 24 . 1 1 30 30 ASP N N 15 . 1 1 30 30 ASP H H 1 0.670 . . . . 30 D N . 30 D H 26511 1 25 . 1 1 32 32 VAL N N 15 . 1 1 32 32 VAL H H 1 0.806 . . . . 32 V N . 32 V H 26511 1 26 . 1 1 33 33 LEU N N 15 . 1 1 33 33 LEU H H 1 0.805 . . . . 33 L N . 33 L H 26511 1 27 . 1 1 34 34 GLU N N 15 . 1 1 34 34 GLU H H 1 0.783 . . . . 34 E N . 34 E H 26511 1 28 . 1 1 35 35 GLU N N 15 . 1 1 35 35 GLU H H 1 0.716 . . . . 35 E N . 35 E H 26511 1 29 . 1 1 36 36 MET N N 15 . 1 1 36 36 MET H H 1 0.712 . . . . 36 M N . 36 M H 26511 1 30 . 1 1 37 37 SER N N 15 . 1 1 37 37 SER H H 1 0.687 . . . . 37 S N . 37 S H 26511 1 31 . 1 1 38 38 LEU N N 15 . 1 1 38 38 LEU H H 1 0.571 . . . . 38 L N . 38 L H 26511 1 32 . 1 1 39 39 GLY N N 15 . 1 1 39 39 GLY H H 1 0.310 . . . . 40 G N . 40 G H 26511 1 33 . 1 1 40 40 ARG N N 15 . 1 1 40 40 ARG H H 1 0.569 . . . . 41 R N . 41 R H 26511 1 34 . 1 1 41 41 TRP N N 15 . 1 1 41 41 TRP H H 1 0.603 . . . . 42 W N . 42 W H 26511 1 35 . 1 1 42 42 LYS N N 15 . 1 1 42 42 LYS H H 1 0.754 . . . . 43 K N . 43 K H 26511 1 36 . 1 1 43 43 LYS N N 15 . 1 1 43 43 LYS H H 1 0.732 . . . . 45 K N . 45 K H 26511 1 37 . 1 1 44 44 MET N N 15 . 1 1 44 44 MET H H 1 0.682 . . . . 46 M N . 46 M H 26511 1 38 . 1 1 46 46 GLY N N 15 . 1 1 46 46 GLY H H 1 0.747 . . . . 48 G N . 48 G H 26511 1 39 . 1 1 47 47 GLY N N 15 . 1 1 47 47 GLY H H 1 0.800 . . . . 49 G N . 49 G H 26511 1 40 . 1 1 48 48 ILE N N 15 . 1 1 48 48 ILE H H 1 0.822 . . . . 50 I N . 50 I H 26511 1 41 . 1 1 50 50 GLY N N 15 . 1 1 50 50 GLY H H 1 0.747 . . . . 52 G N . 52 G H 26511 1 42 . 1 1 51 51 PHE N N 15 . 1 1 51 51 PHE H H 1 0.746 . . . . 53 F N . 53 F H 26511 1 43 . 1 1 53 53 LYS N N 15 . 1 1 53 53 LYS H H 1 0.650 . . . . 55 K N . 55 K H 26511 1 44 . 1 1 54 54 VAL N N 15 . 1 1 54 54 VAL H H 1 0.725 . . . . 56 V N . 56 V H 26511 1 45 . 1 1 55 55 ARG N N 15 . 1 1 55 55 ARG H H 1 0.788 . . . . 57 R N . 57 R H 26511 1 46 . 1 1 56 56 GLN N N 15 . 1 1 56 56 GLN H H 1 0.950 . . . . 58 Q N . 58 Q H 26511 1 47 . 1 1 57 57 TYR N N 15 . 1 1 57 57 TYR H H 1 0.780 . . . . 59 Y N . 59 Y H 26511 1 48 . 1 1 58 58 ASP N N 15 . 1 1 58 58 ASP H H 1 0.714 . . . . 60 D N . 60 D H 26511 1 49 . 1 1 59 59 GLN N N 15 . 1 1 59 59 GLN H H 1 0.731 . . . . 61 Q N . 61 Q H 26511 1 50 . 1 1 61 61 LEU N N 15 . 1 1 61 61 LEU H H 1 0.778 . . . . 63 L N . 63 L H 26511 1 51 . 1 1 62 62 ILE N N 15 . 1 1 62 62 ILE H H 1 0.759 . . . . 64 I N . 64 I H 26511 1 52 . 1 1 63 63 GLU N N 15 . 1 1 63 63 GLU H H 1 0.765 . . . . 65 E N . 65 E H 26511 1 53 . 1 1 64 64 ILE N N 15 . 1 1 64 64 ILE H H 1 0.762 . . . . 66 I N . 66 I H 26511 1 54 . 1 1 65 65 ALA N N 15 . 1 1 65 65 ALA H H 1 0.715 . . . . 67 A N . 67 A H 26511 1 55 . 1 1 66 66 GLY N N 15 . 1 1 66 66 GLY H H 1 0.733 . . . . 68 G N . 68 G H 26511 1 56 . 1 1 68 68 LYS N N 15 . 1 1 68 68 LYS H H 1 0.675 . . . . 70 K N . 70 K H 26511 1 57 . 1 1 69 69 ALA N N 15 . 1 1 69 69 ALA H H 1 0.673 . . . . 71 A N . 71 A H 26511 1 58 . 1 1 72 72 THR N N 15 . 1 1 72 72 THR H H 1 0.743 . . . . 74 T N . 74 T H 26511 1 59 . 1 1 73 73 VAL N N 15 . 1 1 73 73 VAL H H 1 0.798 . . . . 75 V N . 75 V H 26511 1 60 . 1 1 74 74 LEU N N 15 . 1 1 74 74 LEU H H 1 0.813 . . . . 76 L N . 76 L H 26511 1 61 . 1 1 75 75 VAL N N 15 . 1 1 75 75 VAL H H 1 0.790 . . . . 77 V N . 77 V H 26511 1 62 . 1 1 76 76 GLY N N 15 . 1 1 76 76 GLY H H 1 0.804 . . . . 78 G N . 78 G H 26511 1 63 . 1 1 80 80 VAL N N 15 . 1 1 80 80 VAL H H 1 0.755 . . . . 82 V N . 82 V H 26511 1 64 . 1 1 81 81 ASN N N 15 . 1 1 81 81 ASN H H 1 0.769 . . . . 83 N N . 83 N H 26511 1 65 . 1 1 82 82 ILE N N 15 . 1 1 82 82 ILE H H 1 0.783 . . . . 84 I N . 84 I H 26511 1 66 . 1 1 83 83 ILE N N 15 . 1 1 83 83 ILE H H 1 0.785 . . . . 85 I N . 85 I H 26511 1 67 . 1 1 84 84 GLY N N 15 . 1 1 84 84 GLY H H 1 0.789 . . . . 86 G N . 86 G H 26511 1 68 . 1 1 85 85 ARG N N 15 . 1 1 85 85 ARG H H 1 0.825 . . . . 87 R N . 87 R H 26511 1 69 . 1 1 86 86 ASN N N 15 . 1 1 86 86 ASN H H 1 0.802 . . . . 88 N N . 88 N H 26511 1 70 . 1 1 87 87 LEU N N 15 . 1 1 87 87 LEU H H 1 0.747 . . . . 89 L N . 89 L H 26511 1 71 . 1 1 88 88 LEU N N 15 . 1 1 88 88 LEU H H 1 0.860 . . . . 90 L N . 90 L H 26511 1 72 . 1 1 89 89 THR N N 15 . 1 1 89 89 THR H H 1 0.869 . . . . 91 T N . 91 T H 26511 1 73 . 1 1 90 90 GLN N N 15 . 1 1 90 90 GLN H H 1 0.757 . . . . 92 Q N . 92 Q H 26511 1 74 . 1 1 91 91 ILE N N 15 . 1 1 91 91 ILE H H 1 0.738 . . . . 93 I N . 93 I H 26511 1 75 . 1 1 92 92 GLY N N 15 . 1 1 92 92 GLY H H 1 0.809 . . . . 94 G N . 94 G H 26511 1 76 . 1 1 93 93 ALA N N 15 . 1 1 93 93 ALA H H 1 0.788 . . . . 95 A N . 95 A H 26511 1 77 . 1 1 97 97 PHE N N 15 . 1 1 97 97 PHE H H 1 0.765 . . . . 99 F N . 99 F H 26511 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 26511 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 360 _Heteronucl_T1_list.T1_coherence_type S(+,-) _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 1 '2D 1H-15N HSQC' . . . 26511 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 GLN N N 15 0.511 . . . 2 Q N 26511 1 2 . 1 1 3 3 VAL N N 15 0.483 . . . 3 V N 26511 1 3 . 1 1 7 7 GLN N N 15 0.470 . . . 7 Q N 26511 1 4 . 1 1 8 8 ARG N N 15 0.447 . . . 8 R N 26511 1 5 . 1 1 10 10 LEU N N 15 0.476 . . . 10 L N 26511 1 6 . 1 1 11 11 VAL N N 15 0.442 . . . 11 V N 26511 1 7 . 1 1 12 12 THR N N 15 0.460 . . . 12 T N 26511 1 8 . 1 1 13 13 ILE N N 15 0.428 . . . 13 I N 26511 1 9 . 1 1 14 14 LYS N N 15 0.421 . . . 14 K N 26511 1 10 . 1 1 15 15 ILE N N 15 0.412 . . . 15 I N 26511 1 11 . 1 1 16 16 GLY N N 15 0.436 . . . 16 G N 26511 1 12 . 1 1 17 17 GLY N N 15 0.444 . . . 17 G N 26511 1 13 . 1 1 18 18 GLN N N 15 0.442 . . . 18 Q N 26511 1 14 . 1 1 19 19 LEU N N 15 0.447 . . . 19 L N 26511 1 15 . 1 1 20 20 LYS N N 15 0.448 . . . 20 K N 26511 1 16 . 1 1 21 21 GLU N N 15 0.474 . . . 21 E N 26511 1 17 . 1 1 22 22 ALA N N 15 0.424 . . . 22 A N 26511 1 18 . 1 1 24 24 LEU N N 15 0.424 . . . 24 L N 26511 1 19 . 1 1 25 25 ASP N N 15 0.486 . . . 25 D N 26511 1 20 . 1 1 26 26 THR N N 15 0.426 . . . 26 T N 26511 1 21 . 1 1 27 27 GLY N N 15 0.396 . . . 27 G N 26511 1 22 . 1 1 28 28 ALA N N 15 0.422 . . . 28 A N 26511 1 23 . 1 1 29 29 ASP N N 15 0.455 . . . 29 D N 26511 1 24 . 1 1 30 30 ASP N N 15 0.516 . . . 30 D N 26511 1 25 . 1 1 32 32 VAL N N 15 0.439 . . . 32 V N 26511 1 26 . 1 1 33 33 LEU N N 15 0.433 . . . 33 L N 26511 1 27 . 1 1 34 34 GLU N N 15 0.416 . . . 34 E N 26511 1 28 . 1 1 35 35 GLU N N 15 0.506 . . . 35 E N 26511 1 29 . 1 1 36 36 MET N N 15 0.435 . . . 36 M N 26511 1 30 . 1 1 37 37 SER N N 15 0.470 . . . 37 S N 26511 1 31 . 1 1 38 38 LEU N N 15 0.539 . . . 38 L N 26511 1 32 . 1 1 39 39 GLY N N 15 0.593 . . . 40 G N 26511 1 33 . 1 1 40 40 ARG N N 15 0.511 . . . 41 R N 26511 1 34 . 1 1 41 41 TRP N N 15 0.524 . . . 42 W N 26511 1 35 . 1 1 42 42 LYS N N 15 0.454 . . . 43 K N 26511 1 36 . 1 1 43 43 LYS N N 15 0.445 . . . 45 K N 26511 1 37 . 1 1 44 44 MET N N 15 0.450 . . . 46 M N 26511 1 38 . 1 1 46 46 GLY N N 15 0.451 . . . 48 G N 26511 1 39 . 1 1 47 47 GLY N N 15 0.456 . . . 49 G N 26511 1 40 . 1 1 48 48 ILE N N 15 0.456 . . . 50 I N 26511 1 41 . 1 1 50 50 GLY N N 15 0.460 . . . 52 G N 26511 1 42 . 1 1 51 51 PHE N N 15 0.496 . . . 53 F N 26511 1 43 . 1 1 53 53 LYS N N 15 0.470 . . . 55 K N 26511 1 44 . 1 1 54 54 VAL N N 15 0.423 . . . 56 V N 26511 1 45 . 1 1 55 55 ARG N N 15 0.425 . . . 57 R N 26511 1 46 . 1 1 56 56 GLN N N 15 0.433 . . . 58 Q N 26511 1 47 . 1 1 57 57 TYR N N 15 0.473 . . . 59 Y N 26511 1 48 . 1 1 58 58 ASP N N 15 0.497 . . . 60 D N 26511 1 49 . 1 1 59 59 GLN N N 15 0.480 . . . 61 Q N 26511 1 50 . 1 1 61 61 LEU N N 15 0.471 . . . 63 L N 26511 1 51 . 1 1 62 62 ILE N N 15 0.420 . . . 64 I N 26511 1 52 . 1 1 63 63 GLU N N 15 0.428 . . . 65 E N 26511 1 53 . 1 1 64 64 ILE N N 15 0.445 . . . 66 I N 26511 1 54 . 1 1 65 65 ALA N N 15 0.423 . . . 67 A N 26511 1 55 . 1 1 66 66 GLY N N 15 0.444 . . . 68 G N 26511 1 56 . 1 1 68 68 LYS N N 15 0.488 . . . 70 K N 26511 1 57 . 1 1 69 69 ALA N N 15 0.455 . . . 71 A N 26511 1 58 . 1 1 72 72 THR N N 15 0.461 . . . 74 T N 26511 1 59 . 1 1 73 73 VAL N N 15 0.461 . . . 75 V N 26511 1 60 . 1 1 74 74 LEU N N 15 0.450 . . . 76 L N 26511 1 61 . 1 1 75 75 VAL N N 15 0.452 . . . 77 V N 26511 1 62 . 1 1 76 76 GLY N N 15 0.412 . . . 78 G N 26511 1 63 . 1 1 80 80 VAL N N 15 0.417 . . . 82 V N 26511 1 64 . 1 1 81 81 ASN N N 15 0.440 . . . 83 N N 26511 1 65 . 1 1 82 82 ILE N N 15 0.451 . . . 84 I N 26511 1 66 . 1 1 83 83 ILE N N 15 0.457 . . . 85 I N 26511 1 67 . 1 1 84 84 GLY N N 15 0.482 . . . 86 G N 26511 1 68 . 1 1 85 85 ARG N N 15 0.431 . . . 87 R N 26511 1 69 . 1 1 86 86 ASN N N 15 0.419 . . . 88 N N 26511 1 70 . 1 1 87 87 LEU N N 15 0.446 . . . 89 L N 26511 1 71 . 1 1 88 88 LEU N N 15 0.430 . . . 90 L N 26511 1 72 . 1 1 89 89 THR N N 15 0.427 . . . 91 T N 26511 1 73 . 1 1 90 90 GLN N N 15 0.467 . . . 92 Q N 26511 1 74 . 1 1 91 91 ILE N N 15 0.465 . . . 93 I N 26511 1 75 . 1 1 92 92 GLY N N 15 0.447 . . . 94 G N 26511 1 76 . 1 1 93 93 ALA N N 15 0.459 . . . 95 A N 26511 1 77 . 1 1 94 94 THR N N 15 0.423 . . . 96 T N 26511 1 78 . 1 1 97 97 PHE N N 15 0.429 . . . 99 F N 26511 1 stop_ save_ save_heteronuclear_T1_list_2 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_2 _Heteronucl_T1_list.Entry_ID 26511 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type S(+,-) _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 2 '2D 1H-15N HSQC' . . . 26511 2 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 GLN N N 15 0.962 . . . 2 Q N 26511 2 2 . 1 1 3 3 VAL N N 15 0.846 . . . 3 V N 26511 2 3 . 1 1 7 7 GLN N N 15 0.905 . . . 7 Q N 26511 2 4 . 1 1 8 8 ARG N N 15 0.888 . . . 8 R N 26511 2 5 . 1 1 10 10 LEU N N 15 1.010 . . . 10 L N 26511 2 6 . 1 1 11 11 VAL N N 15 0.879 . . . 11 V N 26511 2 7 . 1 1 12 12 THR N N 15 0.911 . . . 12 T N 26511 2 8 . 1 1 13 13 ILE N N 15 0.859 . . . 13 I N 26511 2 9 . 1 1 14 14 LYS N N 15 0.878 . . . 14 K N 26511 2 10 . 1 1 15 15 ILE N N 15 0.821 . . . 15 I N 26511 2 11 . 1 1 16 16 GLY N N 15 0.845 . . . 16 G N 26511 2 12 . 1 1 17 17 GLY N N 15 0.864 . . . 17 G N 26511 2 13 . 1 1 18 18 GLN N N 15 0.873 . . . 18 Q N 26511 2 14 . 1 1 19 19 LEU N N 15 0.893 . . . 19 L N 26511 2 15 . 1 1 20 20 LYS N N 15 0.901 . . . 20 K N 26511 2 16 . 1 1 21 21 GLU N N 15 0.955 . . . 21 E N 26511 2 17 . 1 1 22 22 ALA N N 15 0.845 . . . 22 A N 26511 2 18 . 1 1 24 24 LEU N N 15 0.857 . . . 24 L N 26511 2 19 . 1 1 25 25 ASP N N 15 1.030 . . . 25 D N 26511 2 20 . 1 1 26 26 THR N N 15 0.923 . . . 26 T N 26511 2 21 . 1 1 27 27 GLY N N 15 0.785 . . . 27 G N 26511 2 22 . 1 1 28 28 ALA N N 15 0.824 . . . 28 A N 26511 2 23 . 1 1 29 29 ASP N N 15 0.915 . . . 29 D N 26511 2 24 . 1 1 30 30 ASP N N 15 1.030 . . . 30 D N 26511 2 25 . 1 1 32 32 VAL N N 15 0.892 . . . 32 V N 26511 2 26 . 1 1 33 33 LEU N N 15 0.890 . . . 33 L N 26511 2 27 . 1 1 34 34 GLU N N 15 0.840 . . . 34 E N 26511 2 28 . 1 1 35 35 GLU N N 15 1.040 . . . 35 E N 26511 2 29 . 1 1 36 36 MET N N 15 0.886 . . . 36 M N 26511 2 30 . 1 1 37 37 SER N N 15 0.937 . . . 37 S N 26511 2 31 . 1 1 38 38 LEU N N 15 1.030 . . . 38 L N 26511 2 32 . 1 1 39 39 GLY N N 15 1.090 . . . 40 G N 26511 2 33 . 1 1 40 40 ARG N N 15 0.983 . . . 41 R N 26511 2 34 . 1 1 41 41 TRP N N 15 0.996 . . . 42 W N 26511 2 35 . 1 1 42 42 LYS N N 15 0.888 . . . 43 K N 26511 2 36 . 1 1 43 43 LYS N N 15 0.887 . . . 45 K N 26511 2 37 . 1 1 44 44 MET N N 15 0.895 . . . 46 M N 26511 2 38 . 1 1 46 46 GLY N N 15 0.918 . . . 48 G N 26511 2 39 . 1 1 47 47 GLY N N 15 0.938 . . . 49 G N 26511 2 40 . 1 1 48 48 ILE N N 15 0.950 . . . 50 I N 26511 2 41 . 1 1 50 50 GLY N N 15 0.898 . . . 52 G N 26511 2 42 . 1 1 51 51 PHE N N 15 0.976 . . . 53 F N 26511 2 43 . 1 1 53 53 LYS N N 15 0.961 . . . 55 K N 26511 2 44 . 1 1 54 54 VAL N N 15 0.864 . . . 56 V N 26511 2 45 . 1 1 55 55 ARG N N 15 0.901 . . . 57 R N 26511 2 46 . 1 1 56 56 GLN N N 15 0.871 . . . 58 Q N 26511 2 47 . 1 1 57 57 TYR N N 15 0.961 . . . 59 Y N 26511 2 48 . 1 1 58 58 ASP N N 15 1.030 . . . 60 D N 26511 2 49 . 1 1 59 59 GLN N N 15 0.991 . . . 61 Q N 26511 2 50 . 1 1 61 61 LEU N N 15 0.963 . . . 63 L N 26511 2 51 . 1 1 62 62 ILE N N 15 0.821 . . . 64 I N 26511 2 52 . 1 1 63 63 GLU N N 15 0.866 . . . 65 E N 26511 2 53 . 1 1 64 64 ILE N N 15 0.936 . . . 66 I N 26511 2 54 . 1 1 65 65 ALA N N 15 0.842 . . . 67 A N 26511 2 55 . 1 1 66 66 GLY N N 15 0.908 . . . 68 G N 26511 2 56 . 1 1 68 68 LYS N N 15 0.960 . . . 70 K N 26511 2 57 . 1 1 69 69 ALA N N 15 0.897 . . . 71 A N 26511 2 58 . 1 1 72 72 THR N N 15 0.932 . . . 74 T N 26511 2 59 . 1 1 73 73 VAL N N 15 0.966 . . . 75 V N 26511 2 60 . 1 1 74 74 LEU N N 15 0.956 . . . 76 L N 26511 2 61 . 1 1 75 75 VAL N N 15 0.948 . . . 77 V N 26511 2 62 . 1 1 76 76 GLY N N 15 0.847 . . . 78 G N 26511 2 63 . 1 1 80 80 VAL N N 15 0.835 . . . 82 V N 26511 2 64 . 1 1 81 81 ASN N N 15 0.867 . . . 83 N N 26511 2 65 . 1 1 82 82 ILE N N 15 0.886 . . . 84 I N 26511 2 66 . 1 1 83 83 ILE N N 15 0.905 . . . 85 I N 26511 2 67 . 1 1 84 84 GLY N N 15 1.010 . . . 86 G N 26511 2 68 . 1 1 85 85 ARG N N 15 0.898 . . . 87 R N 26511 2 69 . 1 1 86 86 ASN N N 15 0.865 . . . 88 N N 26511 2 70 . 1 1 87 87 LEU N N 15 0.950 . . . 89 L N 26511 2 71 . 1 1 88 88 LEU N N 15 0.888 . . . 90 L N 26511 2 72 . 1 1 89 89 THR N N 15 0.800 . . . 91 T N 26511 2 73 . 1 1 90 90 GLN N N 15 0.850 . . . 92 Q N 26511 2 74 . 1 1 91 91 ILE N N 15 0.903 . . . 93 I N 26511 2 75 . 1 1 92 92 GLY N N 15 0.873 . . . 94 G N 26511 2 76 . 1 1 93 93 ALA N N 15 0.917 . . . 95 A N 26511 2 77 . 1 1 94 94 THR N N 15 0.867 . . . 96 T N 26511 2 78 . 1 1 97 97 PHE N N 15 0.890 . . . 99 F N 26511 2 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 26511 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'no calibration applied' _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 360 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '2D 1H-15N HSQC' . . . 26511 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 GLN N N 15 0.1080 . . . . . 2 GLN N 26511 1 2 . 1 1 3 3 VAL N N 15 0.0924 . . . . . 3 VAL N 26511 1 3 . 1 1 7 7 GLN N N 15 0.0925 . . . . . 7 GLN N 26511 1 4 . 1 1 8 8 ARG N N 15 0.0985 . . . . . 8 ARG N 26511 1 5 . 1 1 10 10 LEU N N 15 0.0884 . . . . . 10 LEU N 26511 1 6 . 1 1 11 11 VAL N N 15 0.0908 . . . . . 11 VAL N 26511 1 7 . 1 1 12 12 THR N N 15 0.0907 . . . . . 12 THR N 26511 1 8 . 1 1 13 13 ILE N N 15 0.0878 . . . . . 13 ILE N 26511 1 9 . 1 1 14 14 LYS N N 15 0.0893 . . . . . 14 LYS N 26511 1 10 . 1 1 15 15 ILE N N 15 0.0852 . . . . . 15 ILE N 26511 1 11 . 1 1 16 16 GLY N N 15 0.0908 . . . . . 16 GLY N 26511 1 12 . 1 1 17 17 GLY N N 15 0.0963 . . . . . 17 GLY N 26511 1 13 . 1 1 18 18 GLN N N 15 0.0955 . . . . . 18 GLN N 26511 1 14 . 1 1 19 19 LEU N N 15 0.0895 . . . . . 19 LEU N 26511 1 15 . 1 1 20 20 LYS N N 15 0.0886 . . . . . 20 LYS N 26511 1 16 . 1 1 21 21 GLU N N 15 0.0978 . . . . . 21 GLU N 26511 1 17 . 1 1 22 22 ALA N N 15 0.0879 . . . . . 22 ALA N 26511 1 18 . 1 1 24 24 LEU N N 15 0.0906 . . . . . 24 LEU N 26511 1 19 . 1 1 25 25 ASP N N 15 0.0746 . . . . . 25 ASP N 26511 1 20 . 1 1 26 26 THR N N 15 0.0759 . . . . . 26 THR N 26511 1 21 . 1 1 27 27 GLY N N 15 0.0830 . . . . . 27 GLY N 26511 1 22 . 1 1 28 28 ALA N N 15 0.0864 . . . . . 28 ALA N 26511 1 23 . 1 1 29 29 ASP N N 15 0.0920 . . . . . 29 ASP N 26511 1 24 . 1 1 30 30 ASP N N 15 0.0915 . . . . . 30 ASP N 26511 1 25 . 1 1 32 32 VAL N N 15 0.0816 . . . . . 32 VAL N 26511 1 26 . 1 1 33 33 LEU N N 15 0.0827 . . . . . 33 LEU N 26511 1 27 . 1 1 34 34 GLU N N 15 0.0899 . . . . . 34 GLU N 26511 1 28 . 1 1 35 35 GLU N N 15 0.0847 . . . . . 35 GLU N 26511 1 29 . 1 1 36 36 MET N N 15 0.0935 . . . . . 36 MET N 26511 1 30 . 1 1 37 37 SER N N 15 0.1020 . . . . . 37 SER N 26511 1 31 . 1 1 38 38 LEU N N 15 0.1230 . . . . . 38 LEU N 26511 1 32 . 1 1 39 39 GLY N N 15 0.1190 . . . . . 40 GLY N 26511 1 33 . 1 1 40 40 ARG N N 15 0.1050 . . . . . 41 ARG N 26511 1 34 . 1 1 41 41 TRP N N 15 0.1010 . . . . . 42 TRP N 26511 1 35 . 1 1 42 42 LYS N N 15 0.0846 . . . . . 43 LYS N 26511 1 36 . 1 1 43 43 LYS N N 15 0.0964 . . . . . 45 LYS N 26511 1 37 . 1 1 44 44 MET N N 15 0.0974 . . . . . 46 MET N 26511 1 38 . 1 1 46 46 GLY N N 15 0.0965 . . . . . 48 GLY N 26511 1 39 . 1 1 47 47 GLY N N 15 0.0914 . . . . . 49 GLY N 26511 1 40 . 1 1 48 48 ILE N N 15 0.0814 . . . . . 50 ILE N 26511 1 41 . 1 1 50 50 GLY N N 15 0.0959 . . . . . 52 GLY N 26511 1 42 . 1 1 51 51 PHE N N 15 0.0951 . . . . . 53 PHE N 26511 1 43 . 1 1 53 53 LYS N N 15 0.1010 . . . . . 55 LYS N 26511 1 44 . 1 1 54 54 VAL N N 15 0.0902 . . . . . 56 VAL N 26511 1 45 . 1 1 55 55 ARG N N 15 0.0886 . . . . . 57 ARG N 26511 1 46 . 1 1 56 56 GLN N N 15 0.0863 . . . . . 58 GLN N 26511 1 47 . 1 1 57 57 TYR N N 15 0.0761 . . . . . 59 TYR N 26511 1 48 . 1 1 58 58 ASP N N 15 0.0869 . . . . . 60 ASP N 26511 1 49 . 1 1 59 59 GLN N N 15 0.0838 . . . . . 61 GLN N 26511 1 50 . 1 1 61 61 LEU N N 15 0.0824 . . . . . 63 LEU N 26511 1 51 . 1 1 62 62 ILE N N 15 0.0876 . . . . . 64 ILE N 26511 1 52 . 1 1 63 63 GLU N N 15 0.0856 . . . . . 65 GLU N 26511 1 53 . 1 1 64 64 ILE N N 15 0.0890 . . . . . 66 ILE N 26511 1 54 . 1 1 65 65 ALA N N 15 0.0928 . . . . . 67 ALA N 26511 1 55 . 1 1 66 66 GLY N N 15 0.0998 . . . . . 68 GLY N 26511 1 56 . 1 1 68 68 LYS N N 15 0.0938 . . . . . 70 LYS N 26511 1 57 . 1 1 69 69 ALA N N 15 0.0943 . . . . . 71 ALA N 26511 1 58 . 1 1 72 72 THR N N 15 0.0870 . . . . . 74 THR N 26511 1 59 . 1 1 73 73 VAL N N 15 0.0787 . . . . . 75 VAL N 26511 1 60 . 1 1 74 74 LEU N N 15 0.0782 . . . . . 76 LEU N 26511 1 61 . 1 1 75 75 VAL N N 15 0.0860 . . . . . 77 VAL N 26511 1 62 . 1 1 76 76 GLY N N 15 0.0847 . . . . . 78 GLY N 26511 1 63 . 1 1 80 80 VAL N N 15 0.0877 . . . . . 82 VAL N 26511 1 64 . 1 1 81 81 ASN N N 15 0.0941 . . . . . 83 ASN N 26511 1 65 . 1 1 82 82 ILE N N 15 0.0814 . . . . . 84 ILE N 26511 1 66 . 1 1 83 83 ILE N N 15 0.0795 . . . . . 85 ILE N 26511 1 67 . 1 1 84 84 GLY N N 15 0.0781 . . . . . 86 GLY N 26511 1 68 . 1 1 85 85 ARG N N 15 0.0793 . . . . . 87 ARG N 26511 1 69 . 1 1 86 86 ASN N N 15 0.0841 . . . . . 88 ASN N 26511 1 70 . 1 1 87 87 LEU N N 15 0.0840 . . . . . 89 LEU N 26511 1 71 . 1 1 88 88 LEU N N 15 0.0845 . . . . . 90 LEU N 26511 1 72 . 1 1 89 89 THR N N 15 0.0809 . . . . . 91 THR N 26511 1 73 . 1 1 90 90 GLN N N 15 0.0953 . . . . . 92 GLN N 26511 1 74 . 1 1 91 91 ILE N N 15 0.0851 . . . . . 93 ILE N 26511 1 75 . 1 1 92 92 GLY N N 15 0.0897 . . . . . 94 GLY N 26511 1 76 . 1 1 93 93 ALA N N 15 0.0799 . . . . . 95 ALA N 26511 1 77 . 1 1 94 94 THR N N 15 0.0892 . . . . . 96 THR N 26511 1 78 . 1 1 97 97 PHE N N 15 0.0885 . . . . . 99 PHE N 26511 1 stop_ save_ save_heteronuclear_T2_list_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_2 _Heteronucl_T2_list.Entry_ID 26511 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'no calibration applied' _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 2 '2D 1H-15N HSQC' . . . 26511 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 GLN N N 15 0.0971 . . . . . 2 Q N 26511 2 2 . 1 1 3 3 VAL N N 15 0.0759 . . . . . 3 V N 26511 2 3 . 1 1 7 7 GLN N N 15 0.0804 . . . . . 7 Q N 26511 2 4 . 1 1 8 8 ARG N N 15 0.0793 . . . . . 8 R N 26511 2 5 . 1 1 10 10 LEU N N 15 0.0789 . . . . . 10 L N 26511 2 6 . 1 1 11 11 VAL N N 15 0.0765 . . . . . 11 V N 26511 2 7 . 1 1 12 12 THR N N 15 0.0806 . . . . . 12 T N 26511 2 8 . 1 1 13 13 ILE N N 15 0.0775 . . . . . 13 I N 26511 2 9 . 1 1 14 14 LYS N N 15 0.0768 . . . . . 14 K N 26511 2 10 . 1 1 15 15 ILE N N 15 0.0777 . . . . . 15 I N 26511 2 11 . 1 1 16 16 GLY N N 15 0.0802 . . . . . 16 G N 26511 2 12 . 1 1 17 17 GLY N N 15 0.0818 . . . . . 17 G N 26511 2 13 . 1 1 18 18 GLN N N 15 0.0815 . . . . . 18 Q N 26511 2 14 . 1 1 19 19 LEU N N 15 0.0801 . . . . . 19 L N 26511 2 15 . 1 1 20 20 LYS N N 15 0.0808 . . . . . 20 K N 26511 2 16 . 1 1 21 21 GLU N N 15 0.0837 . . . . . 21 E N 26511 2 17 . 1 1 22 22 ALA N N 15 0.0784 . . . . . 22 A N 26511 2 18 . 1 1 24 24 LEU N N 15 0.0766 . . . . . 24 L N 26511 2 19 . 1 1 25 25 ASP N N 15 0.0628 . . . . . 25 D N 26511 2 20 . 1 1 26 26 THR N N 15 0.0751 . . . . . 26 T N 26511 2 21 . 1 1 27 27 GLY N N 15 0.0726 . . . . . 27 G N 26511 2 22 . 1 1 28 28 ALA N N 15 0.0751 . . . . . 28 A N 26511 2 23 . 1 1 29 29 ASP N N 15 0.0779 . . . . . 29 D N 26511 2 24 . 1 1 30 30 ASP N N 15 0.0823 . . . . . 30 D N 26511 2 25 . 1 1 32 32 VAL N N 15 0.0828 . . . . . 32 V N 26511 2 26 . 1 1 33 33 LEU N N 15 0.0752 . . . . . 33 L N 26511 2 27 . 1 1 34 34 GLU N N 15 0.0771 . . . . . 34 E N 26511 2 28 . 1 1 35 35 GLU N N 15 0.0756 . . . . . 35 E N 26511 2 29 . 1 1 36 36 MET N N 15 0.0810 . . . . . 36 M N 26511 2 30 . 1 1 37 37 SER N N 15 0.0872 . . . . . 37 S N 26511 2 31 . 1 1 38 38 LEU N N 15 0.1050 . . . . . 38 L N 26511 2 32 . 1 1 39 39 GLY N N 15 0.1120 . . . . . 40 G N 26511 2 33 . 1 1 40 40 ARG N N 15 0.0953 . . . . . 41 R N 26511 2 34 . 1 1 41 41 TRP N N 15 0.0847 . . . . . 42 W N 26511 2 35 . 1 1 42 42 LYS N N 15 0.0746 . . . . . 43 K N 26511 2 36 . 1 1 43 43 LYS N N 15 0.0832 . . . . . 45 K N 26511 2 37 . 1 1 44 44 MET N N 15 0.0857 . . . . . 46 M N 26511 2 38 . 1 1 46 46 GLY N N 15 0.0815 . . . . . 48 G N 26511 2 39 . 1 1 47 47 GLY N N 15 0.0772 . . . . . 49 G N 26511 2 40 . 1 1 48 48 ILE N N 15 0.0573 . . . . . 50 I N 26511 2 41 . 1 1 50 50 GLY N N 15 0.0802 . . . . . 52 G N 26511 2 42 . 1 1 51 51 PHE N N 15 0.0848 . . . . . 53 F N 26511 2 43 . 1 1 53 53 LYS N N 15 0.0869 . . . . . 55 K N 26511 2 44 . 1 1 54 54 VAL N N 15 0.0784 . . . . . 56 V N 26511 2 45 . 1 1 55 55 ARG N N 15 0.0776 . . . . . 57 R N 26511 2 46 . 1 1 56 56 GLN N N 15 0.0769 . . . . . 58 Q N 26511 2 47 . 1 1 57 57 TYR N N 15 0.0678 . . . . . 59 Y N 26511 2 48 . 1 1 58 58 ASP N N 15 0.0771 . . . . . 60 D N 26511 2 49 . 1 1 59 59 GLN N N 15 0.0750 . . . . . 61 Q N 26511 2 50 . 1 1 61 61 LEU N N 15 0.0716 . . . . . 63 L N 26511 2 51 . 1 1 62 62 ILE N N 15 0.0775 . . . . . 64 I N 26511 2 52 . 1 1 63 63 GLU N N 15 0.0796 . . . . . 65 E N 26511 2 53 . 1 1 64 64 ILE N N 15 0.0804 . . . . . 66 I N 26511 2 54 . 1 1 65 65 ALA N N 15 0.0803 . . . . . 67 A N 26511 2 55 . 1 1 66 66 GLY N N 15 0.0817 . . . . . 68 G N 26511 2 56 . 1 1 68 68 LYS N N 15 0.0862 . . . . . 70 K N 26511 2 57 . 1 1 69 69 ALA N N 15 0.0867 . . . . . 71 A N 26511 2 58 . 1 1 72 72 THR N N 15 0.0766 . . . . . 74 T N 26511 2 59 . 1 1 73 73 VAL N N 15 0.0659 . . . . . 75 V N 26511 2 60 . 1 1 74 74 LEU N N 15 0.0689 . . . . . 76 L N 26511 2 61 . 1 1 75 75 VAL N N 15 0.0779 . . . . . 77 V N 26511 2 62 . 1 1 76 76 GLY N N 15 0.0739 . . . . . 78 G N 26511 2 63 . 1 1 80 80 VAL N N 15 0.0768 . . . . . 82 V N 26511 2 64 . 1 1 81 81 ASN N N 15 0.0820 . . . . . 83 N N 26511 2 65 . 1 1 82 82 ILE N N 15 0.0747 . . . . . 84 I N 26511 2 66 . 1 1 83 83 ILE N N 15 0.0738 . . . . . 85 I N 26511 2 67 . 1 1 84 84 GLY N N 15 0.0672 . . . . . 86 G N 26511 2 68 . 1 1 85 85 ARG N N 15 0.0678 . . . . . 87 R N 26511 2 69 . 1 1 86 86 ASN N N 15 0.0716 . . . . . 88 N N 26511 2 70 . 1 1 87 87 LEU N N 15 0.0702 . . . . . 89 L N 26511 2 71 . 1 1 88 88 LEU N N 15 0.0713 . . . . . 90 L N 26511 2 72 . 1 1 89 89 THR N N 15 0.0743 . . . . . 91 T N 26511 2 73 . 1 1 90 90 GLN N N 15 0.0774 . . . . . 92 Q N 26511 2 74 . 1 1 91 91 ILE N N 15 0.0767 . . . . . 93 I N 26511 2 75 . 1 1 92 92 GLY N N 15 0.0771 . . . . . 94 G N 26511 2 76 . 1 1 93 93 ALA N N 15 0.0698 . . . . . 95 A N 26511 2 77 . 1 1 94 94 THR N N 15 0.0743 . . . . . 96 T N 26511 2 78 . 1 1 97 97 PHE N N 15 0.0781 . . . . . 99 F N 26511 2 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_1 _Order_parameter_list.Entry_ID 26511 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units ps _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details ; Order parameter (S2) and Tau e values derived from the 360 MHz relaxation data, and relaxation values predicted for these S2 and Tau e values, using the constrained asymmetric diffusion tensor with Tau c equal to 10.97 ns, and the simple Lipari-Szabo description for internal motion. Residues D25, E35, I50, Y59, V75, L76, and G86 yield a poor fit due to the presence of exchange broadening; residues Q2, V3, L38, G40, R41 and W42 require fitting with the extended Lipari-Szabo model because of intermediate time scale internal motions (Clore et al., 1990b). ; _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 GLN N N 15 0.68 . 28 . . . . . . . 0.3 . . . . . . . . . . . 2 Q N 26511 1 2 . 1 1 3 3 VAL N N 15 0.73 . 22 . . . . . . . 14 . . . . . . . . . . . 3 V N 26511 1 3 . 1 1 7 7 GLN N N 15 0.76 . 23 . . . . . . . 0.67 . . . . . . . . . . . 7 Q N 26511 1 4 . 1 1 8 8 ARG N N 15 0.80 . 12 . . . . . . . 6.9 . . . . . . . . . . . 8 R N 26511 1 5 . 1 1 10 10 LEU N N 15 0.77 . 11 . . . . . . . 4.6 . . . . . . . . . . . 10 L N 26511 1 6 . 1 1 11 11 VAL N N 15 0.78 . 18 . . . . . . . 0.1 . . . . . . . . . . . 11 V N 26511 1 7 . 1 1 12 12 THR N N 15 0.79 . 23 . . . . . . . 0.9 . . . . . . . . . . . 12 T N 26511 1 8 . 1 1 13 13 ILE N N 15 0.81 . 22 . . . . . . . 0.32 . . . . . . . . . . . 13 I N 26511 1 9 . 1 1 14 14 LYS N N 15 0.81 . 16 . . . . . . . 0.52 . . . . . . . . . . . 14 K N 26511 1 10 . 1 1 15 15 ILE N N 15 0.83 . 8 . . . . . . . 0.09 . . . . . . . . . . . 15 I N 26511 1 11 . 1 1 16 16 GLY N N 15 0.80 . 18 . . . . . . . 0.023 . . . . . . . . . . . 16 G N 26511 1 12 . 1 1 17 17 GLY N N 15 0.83 . 23 . . . . . . . 5 . . . . . . . . . . . 17 G N 26511 1 13 . 1 1 18 18 GLN N N 15 0.78 . 29 . . . . . . . 0.61 . . . . . . . . . . . 18 Q N 26511 1 14 . 1 1 19 19 LEU N N 15 0.83 . 9 . . . . . . . 1.4 . . . . . . . . . . . 19 L N 26511 1 15 . 1 1 20 20 LYS N N 15 0.78 . 13 . . . . . . . 1.2 . . . . . . . . . . . 20 K N 26511 1 16 . 1 1 21 21 GLU N N 15 0.76 . 26 . . . . . . . 0.31 . . . . . . . . . . . 21 E N 26511 1 17 . 1 1 22 22 ALA N N 15 0.82 . 15 . . . . . . . 0.76 . . . . . . . . . . . 22 A N 26511 1 18 . 1 1 24 24 LEU N N 15 0.82 . 8 . . . . . . . 6.2 . . . . . . . . . . . 24 L N 26511 1 19 . 1 1 25 25 ASP N N 15 0.80 . 6 . . . . . . . 7.9 . . . . . . . . . . . 25 D N 26511 1 20 . 1 1 26 26 THR N N 15 0.86 . 5 . . . . . . . 5.7 . . . . . . . . . . . 26 T N 26511 1 21 . 1 1 27 27 GLY N N 15 0.92 . 19 . . . . . . . 0.32 . . . . . . . . . . . 27 G N 26511 1 22 . 1 1 28 28 ALA N N 15 0.84 . 11 . . . . . . . 0.37 . . . . . . . . . . . 28 A N 26511 1 23 . 1 1 29 29 ASP N N 15 0.80 . 17 . . . . . . . 1.3 . . . . . . . . . . . 29 D N 26511 1 24 . 1 1 31 31 THR N N 15 0.74 . 23 . . . . . . . 0.23 . . . . . . . . . . . 31 T N 26511 1 25 . 1 1 32 32 VAL N N 15 0.83 . 6 . . . . . . . 0.58 . . . . . . . . . . . 32 V N 26511 1 26 . 1 1 33 33 LEU N N 15 0.83 . 7 . . . . . . . 0.041 . . . . . . . . . . . 33 L N 26511 1 27 . 1 1 34 34 GLU N N 15 0.83 . 13 . . . . . . . 3.9 . . . . . . . . . . . 34 E N 26511 1 28 . 1 1 35 35 GLU N N 15 0.78 . 20 . . . . . . . 5.3 . . . . . . . . . . . 35 E N 26511 1 29 . 1 1 36 36 MET N N 15 0.80 . 27 . . . . . . . 0.2 . . . . . . . . . . . 36 M N 26511 1 30 . 1 1 37 37 SER N N 15 0.74 . 23 . . . . . . . 1.5 . . . . . . . . . . . 37 S N 26511 1 31 . 1 1 38 38 LEU N N 15 0.62 . 25 . . . . . . . 412 . . . . . . . . . . . 38 L N 26511 1 32 . 1 1 39 39 GLY N N 15 0.56 . 43 . . . . . . . 5.1 . . . . . . . . . . . 40 G N 26511 1 33 . 1 1 40 40 ARG N N 15 0.68 . 32 . . . . . . . 0.21 . . . . . . . . . . . 41 R N 26511 1 34 . 1 1 41 41 TRP N N 15 0.68 . 27 . . . . . . . 3.4 . . . . . . . . . . . 42 W N 26511 1 35 . 1 1 42 42 LYS N N 15 0.79 . 15 . . . . . . . 1.7 . . . . . . . . . . . 43 K N 26511 1 36 . 1 1 43 43 LYS N N 15 0.75 . 17 . . . . . . . 0.81 . . . . . . . . . . . 45 K N 26511 1 37 . 1 1 44 44 MET N N 15 0.77 . 28 . . . . . . . 0.75 . . . . . . . . . . . 46 M N 26511 1 38 . 1 1 46 46 GLY N N 15 0.78 . 17 . . . . . . . 1.6 . . . . . . . . . . . 48 G N 26511 1 39 . 1 1 47 47 GLY N N 15 0.77 . 5 . . . . . . . 0.16 . . . . . . . . . . . 49 G N 26511 1 40 . 1 1 48 48 ILE N N 15 0.85 . 1 . . . . . . . 13 . . . . . . . . . . . 50 I N 26511 1 41 . 1 1 50 50 GLY N N 15 0.75 . 14 . . . . . . . 1.4 . . . . . . . . . . . 52 G N 26511 1 42 . 1 1 51 51 PHE N N 15 0.74 . 13 . . . . . . . 1.9 . . . . . . . . . . . 53 F N 26511 1 43 . 1 1 53 53 LYS N N 15 0.75 . 31 . . . . . . . 0.52 . . . . . . . . . . . 55 K N 26511 1 44 . 1 1 54 54 VAL N N 15 0.80 . 24 . . . . . . . 0.093 . . . . . . . . . . . 56 V N 26511 1 45 . 1 1 55 55 ARG N N 15 0.81 . 10 . . . . . . . 0.005 . . . . . . . . . . . 57 R N 26511 1 46 . 1 1 56 56 GLN N N 15 0.87 . 12 . . . . . . . 0.2 . . . . . . . . . . . 58 Q N 26511 1 47 . 1 1 57 57 TYR N N 15 0.80 . 10 . . . . . . . 140 . . . . . . . . . . . 59 Y N 26511 1 48 . 1 1 58 58 ASP N N 15 0.77 . 20 . . . . . . . 1.8 . . . . . . . . . . . 60 D N 26511 1 49 . 1 1 59 59 GLN N N 15 0.80 . 20 . . . . . . . 1.2 . . . . . . . . . . . 61 Q N 26511 1 50 . 1 1 61 61 LEU N N 15 0.83 . 13 . . . . . . . 0.08 . . . . . . . . . . . 63 L N 26511 1 51 . 1 1 62 62 ILE N N 15 0.81 . 17 . . . . . . . 0.1 . . . . . . . . . . . 64 I N 26511 1 52 . 1 1 63 63 GLU N N 15 0.81 . 15 . . . . . . . 1.1 . . . . . . . . . . . 65 E N 26511 1 53 . 1 1 64 64 ILE N N 15 0.78 . 14 . . . . . . . 0.41 . . . . . . . . . . . 66 I N 26511 1 54 . 1 1 66 66 GLY N N 15 0.81 . 28 . . . . . . . 4.5 . . . . . . . . . . . 68 G N 26511 1 55 . 1 1 68 68 LYS N N 15 0.74 . 24 . . . . . . . 5.1 . . . . . . . . . . . 70 K N 26511 1 56 . 1 1 69 69 ALA N N 15 0.75 . 27 . . . . . . . 0.065 . . . . . . . . . . . 71 A N 26511 1 57 . 1 1 72 72 THR N N 15 0.82 . 20 . . . . . . . 2.1 . . . . . . . . . . . 74 T N 26511 1 58 . 1 1 73 73 VAL N N 15 0.82 . 8 . . . . . . . 0.22 . . . . . . . . . . . 75 V N 26511 1 59 . 1 1 74 74 LEU N N 15 0.85 . 5 . . . . . . . 1.2 . . . . . . . . . . . 76 L N 26511 1 60 . 1 1 75 75 VAL N N 15 0.80 . 8 . . . . . . . 0.5 . . . . . . . . . . . 77 V N 26511 1 61 . 1 1 76 76 GLY N N 15 0.84 . 7 . . . . . . . 0.024 . . . . . . . . . . . 78 G N 26511 1 62 . 1 1 80 80 VAL N N 15 0.83 . 21 . . . . . . . 0.057 . . . . . . . . . . . 82 V N 26511 1 63 . 1 1 81 81 ASN N N 15 0.81 . 14 . . . . . . . 0.3 . . . . . . . . . . . 83 N N 26511 1 64 . 1 1 82 82 ILE N N 15 0.81 . 11 . . . . . . . 0.49 . . . . . . . . . . . 84 I N 26511 1 65 . 1 1 83 83 ILE N N 15 0.81 . 10 . . . . . . . 2.6 . . . . . . . . . . . 85 I N 26511 1 66 . 1 1 84 84 GLY N N 15 0.82 . 9 . . . . . . . 2.6 . . . . . . . . . . . 86 G N 26511 1 67 . 1 1 85 85 ARG N N 15 0.88 . 2 . . . . . . . 0.13 . . . . . . . . . . . 87 R N 26511 1 68 . 1 1 86 86 ASN N N 15 0.85 . 9 . . . . . . . 0.71 . . . . . . . . . . . 88 N N 26511 1 69 . 1 1 87 87 LEU N N 15 0.82 . 20 . . . . . . . 0.55 . . . . . . . . . . . 89 L N 26511 1 70 . 1 1 88 88 LEU N N 15 0.84 . 1 . . . . . . . 2.7 . . . . . . . . . . . 90 L N 26511 1 71 . 1 1 89 89 THR N N 15 0.86 . 1 . . . . . . . 8.2 . . . . . . . . . . . 91 T N 26511 1 72 . 1 1 90 90 GLN N N 15 0.76 . 13 . . . . . . . 0.31 . . . . . . . . . . . 92 Q N 26511 1 73 . 1 1 91 91 ILE N N 15 0.79 . 18 . . . . . . . 4.8 . . . . . . . . . . . 93 I N 26511 1 74 . 1 1 92 92 GLY N N 15 0.80 . 5 . . . . . . . 0.31 . . . . . . . . . . . 94 G N 26511 1 75 . 1 1 93 93 ALA N N 15 0.83 . 10 . . . . . . . 7.9 . . . . . . . . . . . 95 A N 26511 1 76 . 1 1 94 94 THR N N 15 0.83 . 11 . . . . . . . 0.12 . . . . . . . . . . . 96 T N 26511 1 77 . 1 1 97 97 PHE N N 15 0.81 . 15 . . . . . . . 0.39 . . . . . . . . . . . 99 F N 26511 1 stop_ save_ save_order_parameter_list_2 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_2 _Order_parameter_list.Entry_ID 26511 _Order_parameter_list.ID 2 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units ps _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details ; Order parameter (S2) and Tau e values derived from the 600 MHz relaxation data, and relaxation values predicted for these S2 and Tau e values, using the constrained asymmetric diffusion tensor with Tau c equal to 10.82 ns, and the simple Lipari-Szabo description for internal motion. Residues D25, E35, I50, Y59, V75, L76, and G86 yield a poor fit due to the presence of exchange broadening; residues Q2, V3, L38, G40, R41 and W42 require fitting with the extended Lipari-Szabo model because of intermediate time scale internal motions (Clore et al., 1990b). ; _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 GLN N N 15 0.71 . 34 . . . . . . . 6.7 . . . . . . . . . . . 2 Q N 26511 2 2 . 1 1 3 3 VAL N N 15 0.83 . 41 . . . . . . . 1.3 . . . . . . . . . . . 3 V N 26511 2 3 . 1 1 7 7 GLN N N 15 0.81 . 32 . . . . . . . 1.2 . . . . . . . . . . . 7 Q N 26511 2 4 . 1 1 8 8 ARG N N 15 0.84 . 17 . . . . . . . 1.7 . . . . . . . . . . . 8 R N 26511 2 5 . 1 1 10 10 LEU N N 15 0.76 . 10 . . . . . . . 7.1 . . . . . . . . . . . 10 L N 26511 2 6 . 1 1 11 11 VAL N N 15 0.81 . 22 . . . . . . . 0.1 . . . . . . . . . . . 11 V N 26511 2 7 . 1 1 12 12 THR N N 15 0.82 . 28 . . . . . . . 0.5 . . . . . . . . . . . 12 T N 26511 2 8 . 1 1 13 13 ILE N N 15 0.83 . 26 . . . . . . . 1.8 . . . . . . . . . . . 13 I N 26511 2 9 . 1 1 14 14 LYS N N 15 0.82 . 16 . . . . . . . 0.4 . . . . . . . . . . . 14 K N 26511 2 10 . 1 1 15 15 ILE N N 15 0.85 . 12 . . . . . . . 5.1 . . . . . . . . . . . 15 I N 26511 2 11 . 1 1 16 16 GLY N N 15 0.84 . 25 . . . . . . . 4.1 . . . . . . . . . . . 16 G N 26511 2 12 . 1 1 17 17 GLY N N 15 0.86 . 34 . . . . . . . 8.5 . . . . . . . . . . . 17 G N 26511 2 13 . 1 1 18 18 GLN N N 15 0.81 . 35 . . . . . . . 0.58 . . . . . . . . . . . 18 Q N 26511 2 14 . 1 1 19 19 LEU N N 15 0.83 . 12 . . . . . . . 0.49 . . . . . . . . . . . 19 L N 26511 2 15 . 1 1 20 20 LYS N N 15 0.79 . 15 . . . . . . . 1.1 . . . . . . . . . . . 20 K N 26511 2 16 . 1 1 21 21 GLU N N 15 0.78 . 29 . . . . . . . 0.038 . . . . . . . . . . . 21 E N 26511 2 17 . 1 1 22 22 ALA N N 15 0.85 . 20 . . . . . . . 6.5 . . . . . . . . . . . 22 A N 26511 2 18 . 1 1 24 24 LEU N N 15 0.86 . 11 . . . . . . . 5.1 . . . . . . . . . . . 24 L N 26511 2 19 . 1 1 25 25 ASP N N 15 0.81 . 4 . . . . . . . 16 . . . . . . . . . . . 25 D N 26511 2 20 . 1 1 26 26 THR N N 15 0.82 . 4 . . . . . . . 0.39 . . . . . . . . . . . 26 T N 26511 2 21 . 1 1 27 27 GLY N N 15 0.96 . 43 . . . . . . . 0.49 . . . . . . . . . . . 27 G N 26511 2 22 . 1 1 28 28 ALA N N 15 0.88 . 18 . . . . . . . 4.7 . . . . . . . . . . . 28 A N 26511 2 23 . 1 1 29 29 ASP N N 15 0.83 . 21 . . . . . . . 0.92 . . . . . . . . . . . 29 D N 26511 2 24 . 1 1 31 31 THR N N 15 0.76 . 27 . . . . . . . 5.3 . . . . . . . . . . . 31 T N 26511 2 25 . 1 1 32 32 VAL N N 15 0.85 . 8 . . . . . . . 0.73 . . . . . . . . . . . 32 V N 26511 2 26 . 1 1 33 33 LEU N N 15 0.84 . 8 . . . . . . . 3 . . . . . . . . . . . 33 L N 26511 2 27 . 1 1 34 34 GLU N N 15 0.86 . 18 . . . . . . . 4 . . . . . . . . . . . 34 E N 26511 2 28 . 1 1 35 35 GLU N N 15 0.79 . 21 . . . . . . . 0.9 . . . . . . . . . . . 35 E N 26511 2 29 . 1 1 36 36 MET N N 15 0.81 . 28 . . . . . . . 0.009 . . . . . . . . . . . 36 M N 26511 2 30 . 1 1 37 37 SER N N 15 0.76 . 26 . . . . . . . 1 . . . . . . . . . . . 37 S N 26511 2 31 . 1 1 38 38 LEU N N 15 0.66 . 30 . . . . . . . 16 . . . . . . . . . . . 38 L N 26511 2 32 . 1 1 39 39 GLY N N 15 0.58 . 47 . . . . . . . 3.8 . . . . . . . . . . . 40 G N 26511 2 33 . 1 1 40 40 ARG N N 15 0.71 . 38 . . . . . . . 6.6 . . . . . . . . . . . 41 R N 26511 2 34 . 1 1 41 41 TRP N N 15 0.72 . 33 . . . . . . . 1.1 . . . . . . . . . . . 42 W N 26511 2 35 . 1 1 42 42 LYS N N 15 0.83 . 21 . . . . . . . 0.93 . . . . . . . . . . . 43 K N 26511 2 36 . 1 1 43 43 LYS N N 15 0.78 . 21 . . . . . . . 1.5 . . . . . . . . . . . 45 K N 26511 2 37 . 1 1 44 44 MET N N 15 0.79 . 33 . . . . . . . 2.8 . . . . . . . . . . . 46 M N 26511 2 38 . 1 1 46 46 GLY N N 15 0.80 . 19 . . . . . . . 0.17 . . . . . . . . . . . 48 G N 26511 2 39 . 1 1 47 47 GLY N N 15 0.79 . 5 . . . . . . . 1.6 . . . . . . . . . . . 49 G N 26511 2 40 . 1 1 48 48 ILE N N 15 0.93 . 1 . . . . . . . 130 . . . . . . . . . . . 50 I N 26511 2 41 . 1 1 50 50 GLY N N 15 0.80 . 19 . . . . . . . 2.2 . . . . . . . . . . . 52 G N 26511 2 42 . 1 1 51 51 PHE N N 15 0.77 . 15 . . . . . . . 0.69 . . . . . . . . . . . 53 F N 26511 2 43 . 1 1 53 53 LYS N N 15 0.75 . 31 . . . . . . . 0.38 . . . . . . . . . . . 55 K N 26511 2 44 . 1 1 54 54 VAL N N 15 0.81 . 26 . . . . . . . 0.013 . . . . . . . . . . . 56 V N 26511 2 45 . 1 1 55 55 ARG N N 15 0.80 . 9 . . . . . . . 0.98 . . . . . . . . . . . 57 R N 26511 2 46 . 1 1 56 56 GLN N N 15 0.89 . 16 . . . . . . . 1.4 . . . . . . . . . . . 58 Q N 26511 2 47 . 1 1 57 57 TYR N N 15 0.82 . 11 . . . . . . . 1.5 . . . . . . . . . . . 59 Y N 26511 2 48 . 1 1 58 58 ASP N N 15 0.78 . 22 . . . . . . . 5.7 . . . . . . . . . . . 60 D N 26511 2 49 . 1 1 59 59 GLN N N 15 0.81 . 22 . . . . . . . 0.036 . . . . . . . . . . . 61 Q N 26511 2 50 . 1 1 61 61 LEU N N 15 0.86 . 17 . . . . . . . 1.2 . . . . . . . . . . . 63 L N 26511 2 51 . 1 1 62 62 ILE N N 15 0.85 . 25 . . . . . . . 3.9 . . . . . . . . . . . 64 I N 26511 2 52 . 1 1 63 63 GLU N N 15 0.82 . 18 . . . . . . . 2.2 . . . . . . . . . . . 65 E N 26511 2 53 . 1 1 64 64 ILE N N 15 0.77 . 13 . . . . . . . 0.15 . . . . . . . . . . . 66 I N 26511 2 54 . 1 1 66 66 GLY N N 15 0.83 . 34 . . . . . . . 6.3 . . . . . . . . . . . 68 G N 26511 2 55 . 1 1 68 68 LYS N N 15 0.76 . 28 . . . . . . . 0.24 . . . . . . . . . . . 70 K N 26511 2 56 . 1 1 69 69 ALA N N 15 0.77 . 32 . . . . . . . 7.7 . . . . . . . . . . . 71 A N 26511 2 57 . 1 1 72 72 THR N N 15 0.84 . 23 . . . . . . . 0.32 . . . . . . . . . . . 74 T N 26511 2 58 . 1 1 73 73 VAL N N 15 0.84 . 9 . . . . . . . 0.34 . . . . . . . . . . . 75 V N 26511 2 59 . 1 1 74 74 LEU N N 15 0.85 . 4 . . . . . . . 1.2 . . . . . . . . . . . 76 L N 26511 2 60 . 1 1 75 75 VAL N N 15 0.79 . 8 . . . . . . . 0.13 . . . . . . . . . . . 77 V N 26511 2 61 . 1 1 76 76 GLY N N 15 0.85 . 9 . . . . . . . 0.13 . . . . . . . . . . . 78 G N 26511 2 62 . 1 1 80 80 VAL N N 15 0.85 . 25 . . . . . . . 0.31 . . . . . . . . . . . 82 V N 26511 2 63 . 1 1 81 81 ASN N N 15 0.85 . 20 . . . . . . . 2.4 . . . . . . . . . . . 83 N N 26511 2 64 . 1 1 82 82 ILE N N 15 0.84 . 16 . . . . . . . 9.3 . . . . . . . . . . . 84 I N 26511 2 65 . 1 1 83 83 ILE N N 15 0.83 . 14 . . . . . . . 5.6 . . . . . . . . . . . 85 I N 26511 2 66 . 1 1 84 84 GLY N N 15 0.83 . 9 . . . . . . . 3.3 . . . . . . . . . . . 86 G N 26511 2 67 . 1 1 85 85 ARG N N 15 0.90 . 2 . . . . . . . 0.45 . . . . . . . . . . . 87 R N 26511 2 68 . 1 1 86 86 ASN N N 15 0.87 . 10 . . . . . . . 0.12 . . . . . . . . . . . 88 N N 26511 2 69 . 1 1 87 87 LEU N N 15 0.82 . 20 . . . . . . . 2.1 . . . . . . . . . . . 89 L N 26511 2 70 . 1 1 88 88 LEU N N 15 0.87 . 1 . . . . . . . 2.5 . . . . . . . . . . . 90 L N 26511 2 71 . 1 1 89 89 THR N N 15 0.92 . 1 . . . . . . . 12 . . . . . . . . . . . 91 T N 26511 2 72 . 1 1 90 90 GLN N N 15 0.86 . 26 . . . . . . . 3.6 . . . . . . . . . . . 92 Q N 26511 2 73 . 1 1 91 91 ILE N N 15 0.83 . 24 . . . . . . . 0.87 . . . . . . . . . . . 93 I N 26511 2 74 . 1 1 92 92 GLY N N 15 0.85 . 7 . . . . . . . 0.72 . . . . . . . . . . . 94 G N 26511 2 75 . 1 1 93 93 ALA N N 15 0.86 . 13 . . . . . . . 2 . . . . . . . . . . . 95 A N 26511 2 76 . 1 1 94 94 THR N N 15 0.85 . 12 . . . . . . . 2.6 . . . . . . . . . . . 96 T N 26511 2 77 . 1 1 97 97 PHE N N 15 0.81 . 15 . . . . . . . 0.71 . . . . . . . . . . . 99 F N 26511 2 stop_ save_ save_order_parameter_list_3 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_3 _Order_parameter_list.Entry_ID 26511 _Order_parameter_list.ID 3 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units ps _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details ; Order parameter (S2) and Tau e values derived from the 360 MHz relaxation data, and relaxation values predicted for these S2 and Tau e values, using the constrained asymmetric diffusion tensor with Tau c equal to 10.81 ns, and the simple Lipari-Szabo description for internal motion. Residues D25, E35, I50, Y59, V75, L76, and G86 yield a poor fit due to the presence of exchange broadening; residues Q2, V3, L38, G40, R41 and W42 require fitting with the extended Lipari-Szabo model because of intermediate time scale internal motions (Clore et al., 1990b). ; _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 GLN N N 15 0.67 . 27 . . . . . . . 1.2 . . . . . . . . . . . 2 Q N 26511 3 2 . 1 1 3 3 VAL N N 15 0.73 . 22 . . . . . . . 22 . . . . . . . . . . . 3 V N 26511 3 3 . 1 1 7 7 GLN N N 15 0.76 . 23 . . . . . . . 2.9 . . . . . . . . . . . 7 Q N 26511 3 4 . 1 1 8 8 ARG N N 15 0.79 . 11 . . . . . . . 3.2 . . . . . . . . . . . 8 R N 26511 3 5 . 1 1 10 10 LEU N N 15 0.77 . 11 . . . . . . . 9.2 . . . . . . . . . . . 10 L N 26511 3 6 . 1 1 11 11 VAL N N 15 0.79 . 17 . . . . . . . 0.55 . . . . . . . . . . . 11 V N 26511 3 7 . 1 1 12 12 THR N N 15 0.79 . 23 . . . . . . . 3.4 . . . . . . . . . . . 12 T N 26511 3 8 . 1 1 13 13 ILE N N 15 0.80 . 21 . . . . . . . 0.33 . . . . . . . . . . . 13 I N 26511 3 9 . 1 1 14 14 LYS N N 15 0.81 . 16 . . . . . . . 0.079 . . . . . . . . . . . 14 K N 26511 3 10 . 1 1 15 15 ILE N N 15 0.82 . 8 . . . . . . . 0.5 . . . . . . . . . . . 15 I N 26511 3 11 . 1 1 16 16 GLY N N 15 0.80 . 17 . . . . . . . 0.89 . . . . . . . . . . . 16 G N 26511 3 12 . 1 1 17 17 GLY N N 15 0.81 . 22 . . . . . . . 2 . . . . . . . . . . . 17 G N 26511 3 13 . 1 1 18 18 GLN N N 15 0.77 . 28 . . . . . . . 0.16 . . . . . . . . . . . 18 Q N 26511 3 14 . 1 1 19 19 LEU N N 15 0.81 . 9 . . . . . . . 4.3 . . . . . . . . . . . 19 L N 26511 3 15 . 1 1 20 20 LYS N N 15 0.77 . 13 . . . . . . . 3.6 . . . . . . . . . . . 20 K N 26511 3 16 . 1 1 21 21 GLU N N 15 0.76 . 26 . . . . . . . 0.2 . . . . . . . . . . . 21 E N 26511 3 17 . 1 1 22 22 ALA N N 15 0.82 . 14 . . . . . . . 0.048 . . . . . . . . . . . 22 A N 26511 3 18 . 1 1 24 24 LEU N N 15 0.82 . 8 . . . . . . . 2.8 . . . . . . . . . . . 24 L N 26511 3 19 . 1 1 25 25 ASP N N 15 0.79 . 5 . . . . . . . 14 . . . . . . . . . . . 25 D N 26511 3 20 . 1 1 26 26 THR N N 15 0.86 . 4 . . . . . . . 11 . . . . . . . . . . . 26 T N 26511 3 21 . 1 1 27 27 GLY N N 15 0.92 . 18 . . . . . . . 1.7 . . . . . . . . . . . 27 G N 26511 3 22 . 1 1 28 28 ALA N N 15 0.83 . 10 . . . . . . . 0.18 . . . . . . . . . . . 28 A N 26511 3 23 . 1 1 29 29 ASP N N 15 0.79 . 16 . . . . . . . 0.28 . . . . . . . . . . . 29 D N 26511 3 24 . 1 1 31 31 THR N N 15 0.74 . 23 . . . . . . . 0.64 . . . . . . . . . . . 31 T N 26511 3 25 . 1 1 32 32 VAL N N 15 0.83 . 6 . . . . . . . 2.8 . . . . . . . . . . . 32 V N 26511 3 26 . 1 1 33 33 LEU N N 15 0.83 . 6 . . . . . . . 0.96 . . . . . . . . . . . 33 L N 26511 3 27 . 1 1 34 34 GLU N N 15 0.83 . 13 . . . . . . . 1.5 . . . . . . . . . . . 34 E N 26511 3 28 . 1 1 35 35 GLU N N 15 0.78 . 20 . . . . . . . 11 . . . . . . . . . . . 35 E N 26511 3 29 . 1 1 36 36 MET N N 15 0.79 . 25 . . . . . . . 0.34 . . . . . . . . . . . 36 M N 26511 3 30 . 1 1 37 37 SER N N 15 0.74 . 23 . . . . . . . 0.3 . . . . . . . . . . . 37 S N 26511 3 31 . 1 1 38 38 LEU N N 15 0.62 . 25 . . . . . . . 6.5 . . . . . . . . . . . 38 L N 26511 3 32 . 1 1 39 39 GLY N N 15 0.56 . 43 . . . . . . . 9.7 . . . . . . . . . . . 40 G N 26511 3 33 . 1 1 40 40 ARG N N 15 0.68 . 32 . . . . . . . 1.1 . . . . . . . . . . . 41 R N 26511 3 34 . 1 1 41 41 TRP N N 15 0.67 . 27 . . . . . . . 7.5 . . . . . . . . . . . 42 W N 26511 3 35 . 1 1 42 42 LYS N N 15 0.79 . 15 . . . . . . . 4.7 . . . . . . . . . . . 43 K N 26511 3 36 . 1 1 43 43 LYS N N 15 0.75 . 17 . . . . . . . 0.13 . . . . . . . . . . . 45 K N 26511 3 37 . 1 1 44 44 MET N N 15 0.77 . 28 . . . . . . . 0.1 . . . . . . . . . . . 46 M N 26511 3 38 . 1 1 46 46 GLY N N 15 0.78 . 16 . . . . . . . 0.18 . . . . . . . . . . . 48 G N 26511 3 39 . 1 1 47 47 GLY N N 15 0.76 . 5 . . . . . . . 1.3 . . . . . . . . . . . 49 G N 26511 3 40 . 1 1 48 48 ILE N N 15 0.84 . 1 . . . . . . . 22 . . . . . . . . . . . 50 I N 26511 3 41 . 1 1 50 50 GLY N N 15 0.75 . 14 . . . . . . . 0.15 . . . . . . . . . . . 52 G N 26511 3 42 . 1 1 51 51 PHE N N 15 0.73 . 12 . . . . . . . 5.4 . . . . . . . . . . . 53 F N 26511 3 43 . 1 1 53 53 LYS N N 15 0.84 . 29 . . . . . . . 0.14 . . . . . . . . . . . 55 K N 26511 3 44 . 1 1 54 54 VAL N N 15 0.80 . 24 . . . . . . . 0.5 . . . . . . . . . . . 56 V N 26511 3 45 . 1 1 55 55 ARG N N 15 0.81 . 10 . . . . . . . 0.73 . . . . . . . . . . . 57 R N 26511 3 46 . 1 1 56 56 GLN N N 15 0.86 . 11 . . . . . . . 1.4 . . . . . . . . . . . 58 Q N 26511 3 47 . 1 1 57 57 TYR N N 15 0.79 . 9 . . . . . . . 17 . . . . . . . . . . . 59 Y N 26511 3 48 . 1 1 58 58 ASP N N 15 0.77 . 20 . . . . . . . 0.11 . . . . . . . . . . . 60 D N 26511 3 49 . 1 1 59 59 GLN N N 15 0.80 . 20 . . . . . . . 4.7 . . . . . . . . . . . 61 Q N 26511 3 50 . 1 1 61 61 LEU N N 15 0.83 . 13 . . . . . . . 0.77 . . . . . . . . . . . 63 L N 26511 3 51 . 1 1 62 62 ILE N N 15 0.81 . 17 . . . . . . . 0.61 . . . . . . . . . . . 64 I N 26511 3 52 . 1 1 63 63 GLU N N 15 0.81 . 15 . . . . . . . 3.5 . . . . . . . . . . . 65 E N 26511 3 53 . 1 1 64 64 ILE N N 15 0.78 . 13 . . . . . . . 2.1 . . . . . . . . . . . 66 I N 26511 3 54 . 1 1 66 66 GLY N N 15 0.80 . 27 . . . . . . . 1.5 . . . . . . . . . . . 68 G N 26511 3 55 . 1 1 68 68 LYS N N 15 0.84 . 24 . . . . . . . 9.8 . . . . . . . . . . . 70 K N 26511 3 56 . 1 1 69 69 ALA N N 15 0.84 . 26 . . . . . . . 0.76 . . . . . . . . . . . 71 A N 26511 3 57 . 1 1 72 72 THR N N 15 0.81 . 19 . . . . . . . 5.8 . . . . . . . . . . . 74 T N 26511 3 58 . 1 1 73 73 VAL N N 15 0.82 . 7 . . . . . . . 0.39 . . . . . . . . . . . 75 V N 26511 3 59 . 1 1 74 74 LEU N N 15 0.84 . 4 . . . . . . . 4.3 . . . . . . . . . . . 76 L N 26511 3 60 . 1 1 75 75 VAL N N 15 0.79 . 8 . . . . . . . 2.3 . . . . . . . . . . . 77 V N 26511 3 61 . 1 1 76 76 GLY N N 15 0.84 . 7 . . . . . . . 0.69 . . . . . . . . . . . 78 G N 26511 3 62 . 1 1 80 80 VAL N N 15 0.83 . 20 . . . . . . . 1.3 . . . . . . . . . . . 82 V N 26511 3 63 . 1 1 81 81 ASN N N 15 0.81 . 14 . . . . . . . 0.14 . . . . . . . . . . . 83 N N 26511 3 64 . 1 1 82 82 ILE N N 15 0.80 . 10 . . . . . . . 2.6 . . . . . . . . . . . 84 I N 26511 3 65 . 1 1 83 83 ILE N N 15 0.80 . 9 . . . . . . . 6.1 . . . . . . . . . . . 85 I N 26511 3 66 . 1 1 84 84 GLY N N 15 0.82 . 9 . . . . . . . 6.9 . . . . . . . . . . . 86 G N 26511 3 67 . 1 1 85 85 ARG N N 15 0.88 . 1 . . . . . . . 1.4 . . . . . . . . . . . 87 R N 26511 3 68 . 1 1 86 86 ASN N N 15 0.84 . 8 . . . . . . . 0.077 . . . . . . . . . . . 88 N N 26511 3 69 . 1 1 87 87 LEU N N 15 0.81 . 19 . . . . . . . 0.14 . . . . . . . . . . . 89 L N 26511 3 70 . 1 1 88 88 LEU N N 15 0.84 . 1 . . . . . . . 2.9 . . . . . . . . . . . 90 L N 26511 3 71 . 1 1 89 89 THR N N 15 0.85 . 1 . . . . . . . 13 . . . . . . . . . . . 91 T N 26511 3 72 . 1 1 90 90 GLN N N 15 0.76 . 13 . . . . . . . 0.25 . . . . . . . . . . . 92 Q N 26511 3 73 . 1 1 91 91 ILE N N 15 0.78 . 17 . . . . . . . 10 . . . . . . . . . . . 93 I N 26511 3 74 . 1 1 92 92 GLY N N 15 0.80 . 4 . . . . . . . 1.7 . . . . . . . . . . . 94 G N 26511 3 75 . 1 1 93 93 ALA N N 15 0.83 . 9 . . . . . . . 14 . . . . . . . . . . . 95 A N 26511 3 76 . 1 1 94 94 THR N N 15 0.82 . 11 . . . . . . . 0.73 . . . . . . . . . . . 96 T N 26511 3 77 . 1 1 97 97 PHE N N 15 0.81 . 15 . . . . . . . 2.1 . . . . . . . . . . . 99 F N 26511 3 stop_ save_ save_order_parameter_list_4 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_4 _Order_parameter_list.Entry_ID 26511 _Order_parameter_list.ID 4 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units ps _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details ; Order parameter (S2) and Tau e values derived from the 600 MHz relaxation data, and relaxation values predicted for these S2 and Tau e values, using the constrained asymmetric diffusion tensor with Tau c equal to 10.59 ns, and the simple Lipari-Szabo description for internal motion. Residues D25, E35, I50, Y59, V75, L76, and G86 yield a poor fit due to the presence of exchange broadening; residues Q2, V3, L38, G40, R41 and W42 require fitting with the extended Lipari-Szabo model because of intermediate time scale internal motions (Clore et al., 1990b). ; _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 GLN N N 15 0.71 . 34 . . . . . . . 3.7 . . . . . . . . . . . 2 Q N 26511 4 2 . 1 1 3 3 VAL N N 15 0.83 . 40 . . . . . . . 6.1 . . . . . . . . . . . 3 V N 26511 4 3 . 1 1 7 7 GLN N N 15 0.80 . 30 . . . . . . . 0.007 . . . . . . . . . . . 7 Q N 26511 4 4 . 1 1 8 8 ARG N N 15 0.84 . 15 . . . . . . . 0.13 . . . . . . . . . . . 8 R N 26511 4 5 . 1 1 10 10 LEU N N 15 0.75 . 8 . . . . . . . 19 . . . . . . . . . . . 10 L N 26511 4 6 . 1 1 11 11 VAL N N 15 0.81 . 21 . . . . . . . 1.6 . . . . . . . . . . . 11 V N 26511 4 7 . 1 1 12 12 THR N N 15 0.81 . 27 . . . . . . . 0.24 . . . . . . . . . . . 12 T N 26511 4 8 . 1 1 13 13 ILE N N 15 0.82 . 24 . . . . . . . 0.16 . . . . . . . . . . . 13 I N 26511 4 9 . 1 1 14 14 LYS N N 15 0.81 . 15 . . . . . . . 3.3 . . . . . . . . . . . 14 K N 26511 4 10 . 1 1 15 15 ILE N N 15 0.85 . 10 . . . . . . . 2.4 . . . . . . . . . . . 15 I N 26511 4 11 . 1 1 16 16 GLY N N 15 0.84 . 24 . . . . . . . 1.6 . . . . . . . . . . . 16 G N 26511 4 12 . 1 1 17 17 GLY N N 15 0.85 . 32 . . . . . . . 5.2 . . . . . . . . . . . 17 G N 26511 4 13 . 1 1 18 18 GLN N N 15 0.80 . 33 . . . . . . . 0.25 . . . . . . . . . . . 18 Q N 26511 4 14 . 1 1 19 19 LEU N N 15 0.83 . 11 . . . . . . . 0.35 . . . . . . . . . . . 19 L N 26511 4 15 . 1 1 20 20 LYS N N 15 0.78 . 15 . . . . . . . 0.25 . . . . . . . . . . . 20 K N 26511 4 16 . 1 1 21 21 GLU N N 15 0.78 . 28 . . . . . . . 1.7 . . . . . . . . . . . 21 E N 26511 4 17 . 1 1 22 22 ALA N N 15 0.84 . 19 . . . . . . . 3.6 . . . . . . . . . . . 22 A N 26511 4 18 . 1 1 24 24 LEU N N 15 0.85 . 11 . . . . . . . 2.4 . . . . . . . . . . . 24 L N 26511 4 19 . 1 1 25 25 ASP N N 15 0.80 . 2 . . . . . . . 38 . . . . . . . . . . . 25 D N 26511 4 20 . 1 1 26 26 THR N N 15 0.81 . 4 . . . . . . . 0.28 . . . . . . . . . . . 26 T N 26511 4 21 . 1 1 27 27 GLY N N 15 0.96 . 34 . . . . . . . 0.29 . . . . . . . . . . . 27 G N 26511 4 22 . 1 1 28 28 ALA N N 15 0.88 . 17 . . . . . . . 1.8 . . . . . . . . . . . 28 A N 26511 4 23 . 1 1 29 29 ASP N N 15 0.83 . 19 . . . . . . . 0.3 . . . . . . . . . . . 29 D N 26511 4 24 . 1 1 31 31 THR N N 15 0.76 . 27 . . . . . . . 2.4 . . . . . . . . . . . 31 T N 26511 4 25 . 1 1 32 32 VAL N N 15 0.85 . 6 . . . . . . . 0.24 . . . . . . . . . . . 32 V N 26511 4 26 . 1 1 33 33 LEU N N 15 0.83 . 8 . . . . . . . 1 . . . . . . . . . . . 33 L N 26511 4 27 . 1 1 34 34 GLU N N 15 0.85 . 17 . . . . . . . 1.5 . . . . . . . . . . . 34 E N 26511 4 28 . 1 1 35 35 GLU N N 15 0.79 . 20 . . . . . . . 6.3 . . . . . . . . . . . 35 E N 26511 4 29 . 1 1 36 36 MET N N 15 0.80 . 27 . . . . . . . 1.8 . . . . . . . . . . . 36 M N 26511 4 30 . 1 1 37 37 SER N N 15 7.60 . 26 . . . . . . . 0.02 . . . . . . . . . . . 37 S N 26511 4 31 . 1 1 38 38 LEU N N 15 0.65 . 30 . . . . . . . 14 . . . . . . . . . . . 38 L N 26511 4 32 . 1 1 39 39 GLY N N 15 0.58 . 47 . . . . . . . 1.5 . . . . . . . . . . . 40 G N 26511 4 33 . 1 1 40 40 ARG N N 15 0.70 . 36 . . . . . . . 3.5 . . . . . . . . . . . 41 R N 26511 4 34 . 1 1 41 41 TRP N N 15 0.72 . 33 . . . . . . . 6.1 . . . . . . . . . . . 42 W N 26511 4 35 . 1 1 42 42 LYS N N 15 0.83 . 20 . . . . . . . 0.079 . . . . . . . . . . . 43 K N 26511 4 36 . 1 1 43 43 LYS N N 15 0.77 . 20 . . . . . . . 0.13 . . . . . . . . . . . 45 K N 26511 4 37 . 1 1 44 44 MET N N 15 0.79 . 32 . . . . . . . 0.71 . . . . . . . . . . . 46 M N 26511 4 38 . 1 1 46 46 GLY N N 15 0.80 . 18 . . . . . . . 0.91 . . . . . . . . . . . 48 G N 26511 4 39 . 1 1 47 47 GLY N N 15 0.78 . 4 . . . . . . . 7.4 . . . . . . . . . . . 49 G N 26511 4 40 . 1 1 48 48 ILE N N 15 0.98 . 1 . . . . . . . 240 . . . . . . . . . . . 50 I N 26511 4 41 . 1 1 50 50 GLY N N 15 0.79 . 18 . . . . . . . 0.4 . . . . . . . . . . . 52 G N 26511 4 42 . 1 1 51 51 PHE N N 15 0.86 . 15 . . . . . . . 0.18 . . . . . . . . . . . 53 F N 26511 4 43 . 1 1 53 53 LYS N N 15 0.75 . 30 . . . . . . . 3.6 . . . . . . . . . . . 55 K N 26511 4 44 . 1 1 54 54 VAL N N 15 0.80 . 24 . . . . . . . 1.9 . . . . . . . . . . . 56 V N 26511 4 45 . 1 1 55 55 ARG N N 15 0.80 . 7 . . . . . . . 5.4 . . . . . . . . . . . 57 R N 26511 4 46 . 1 1 56 56 GLN N N 15 0.88 . 15 . . . . . . . 0.2 . . . . . . . . . . . 58 Q N 26511 4 47 . 1 1 57 57 TYR N N 15 0.81 . 10 . . . . . . . 7.7 . . . . . . . . . . . 59 Y N 26511 4 48 . 1 1 58 58 ASP N N 15 0.78 . 22 . . . . . . . 2.3 . . . . . . . . . . . 60 D N 26511 4 49 . 1 1 59 59 GLN N N 15 0.80 . 20 . . . . . . . 1.7 . . . . . . . . . . . 61 Q N 26511 4 50 . 1 1 61 61 LEU N N 15 0.85 . 15 . . . . . . . 0.023 . . . . . . . . . . . 63 L N 26511 4 51 . 1 1 62 62 ILE N N 15 0.85 . 23 . . . . . . . 1.6 . . . . . . . . . . . 64 I N 26511 4 52 . 1 1 63 63 GLU N N 15 0.81 . 17 . . . . . . . 0.53 . . . . . . . . . . . 65 E N 26511 4 53 . 1 1 64 64 ILE N N 15 0.77 . 12 . . . . . . . 2.3 . . . . . . . . . . . 66 I N 26511 4 54 . 1 1 66 66 GLY N N 15 0.83 . 33 . . . . . . . 3.3 . . . . . . . . . . . 68 G N 26511 4 55 . 1 1 68 68 LYS N N 15 0.76 . 27 . . . . . . . 0.8 . . . . . . . . . . . 70 K N 26511 4 56 . 1 1 69 69 ALA N N 15 0.76 . 30 . . . . . . . 4.4 . . . . . . . . . . . 71 A N 26511 4 57 . 1 1 72 72 THR N N 15 0.83 . 21 . . . . . . . 3.7 . . . . . . . . . . . 74 T N 26511 4 58 . 1 1 73 73 VAL N N 15 0.84 . 7 . . . . . . . 3.6 . . . . . . . . . . . 75 V N 26511 4 59 . 1 1 74 74 LEU N N 15 0.84 . 3 . . . . . . . 6.5 . . . . . . . . . . . 76 L N 26511 4 60 . 1 1 75 75 VAL N N 15 0.79 . 7 . . . . . . . 0.89 . . . . . . . . . . . 77 V N 26511 4 61 . 1 1 76 76 GLY N N 15 0.85 . 6 . . . . . . . 1.1 . . . . . . . . . . . 78 G N 26511 4 62 . 1 1 80 80 VAL N N 15 0.85 . 23 . . . . . . . 0.51 . . . . . . . . . . . 82 V N 26511 4 63 . 1 1 81 81 ASN N N 15 0.84 . 19 . . . . . . . 0.58 . . . . . . . . . . . 83 N N 26511 4 64 . 1 1 82 82 ILE N N 15 0.84 . 15 . . . . . . . 5.9 . . . . . . . . . . . 84 I N 26511 4 65 . 1 1 83 83 ILE N N 15 0.83 . 13 . . . . . . . 2.7 . . . . . . . . . . . 85 I N 26511 4 66 . 1 1 84 84 GLY N N 15 0.83 . 7 . . . . . . . 12 . . . . . . . . . . . 86 G N 26511 4 67 . 1 1 85 85 ARG N N 15 0.89 . 1 . . . . . . . 4.8 . . . . . . . . . . . 87 R N 26511 4 68 . 1 1 86 86 ASN N N 15 0.86 . 8 . . . . . . . 1.2 . . . . . . . . . . . 88 N N 26511 4 69 . 1 1 87 87 LEU N N 15 0.82 . 18 . . . . . . . 9.1 . . . . . . . . . . . 89 L N 26511 4 70 . 1 1 88 88 LEU N N 15 0.87 . 1 . . . . . . . 4.6 . . . . . . . . . . . 90 L N 26511 4 71 . 1 1 89 89 THR N N 15 0.92 . 1 . . . . . . . 8.9 . . . . . . . . . . . 91 T N 26511 4 72 . 1 1 90 90 GLN N N 15 0.86 . 25 . . . . . . . 1.3 . . . . . . . . . . . 92 Q N 26511 4 73 . 1 1 91 91 ILE N N 15 0.82 . 23 . . . . . . . 0.093 . . . . . . . . . . . 93 I N 26511 4 74 . 1 1 92 92 GLY N N 15 0.85 . 5 . . . . . . . 0.24 . . . . . . . . . . . 94 G N 26511 4 75 . 1 1 93 93 ALA N N 15 0.86 . 10 . . . . . . . 8.7 . . . . . . . . . . . 95 A N 26511 4 76 . 1 1 94 94 THR N N 15 0.85 . 9 . . . . . . . 10 . . . . . . . . . . . 96 T N 26511 4 77 . 1 1 97 97 PHE N N 15 0.81 . 14 . . . . . . . 4.2 . . . . . . . . . . . 99 F N 26511 4 stop_ save_ save_order_parameter_list_5 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_5 _Order_parameter_list.Entry_ID 26511 _Order_parameter_list.ID 5 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units ps _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details ; Order parameter (S2) and Tau e values derived from the 360 MHz relaxation data, and relaxation values predicted for these S2 and Tau e values, using the isotropic diffusion model and the simple Lipari-Szabo description for internal motion. Residues D25, E35, I50, Y59, V75, L76, and G86 yield a poor fit due to the presence of exchange broadening; residues Q2, V3, L38, G40, R41 and W42 require fitting with the extended Lipari-Szabo model because of intermediate time scale internal motions (Clore et al., 1990b). ; _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 GLN N N 15 0.68 . 44 . . . . . . . 0.5 . . . . . . . . . . . 2 Q N 26511 5 2 . 1 1 3 3 VAL N N 15 0.75 . 29 . . . . . . . 4.9 . . . . . . . . . . . 3 V N 26511 5 3 . 1 1 7 7 GLN N N 15 0.77 . 29 . . . . . . . 1.6 . . . . . . . . . . . 7 Q N 26511 5 4 . 1 1 8 8 ARG N N 15 0.8 . 1 . . . . . . . 8.6 . . . . . . . . . . . 8 R N 26511 5 5 . 1 1 10 10 LEU N N 15 0.78 . 1 . . . . . . . 6.7 . . . . . . . . . . . 10 L N 26511 5 6 . 1 1 11 11 VAL N N 15 0.81 . 17 . . . . . . . 0.41 . . . . . . . . . . . 11 V N 26511 5 7 . 1 1 12 12 THR N N 15 0.79 . 23 . . . . . . . 1.2 . . . . . . . . . . . 12 T N 26511 5 8 . 1 1 13 13 ILE N N 15 0.84 . 21 . . . . . . . 0.18 . . . . . . . . . . . 13 I N 26511 5 9 . 1 1 14 14 LYS N N 15 0.85 . 9 . . . . . . . 2.8 . . . . . . . . . . . 14 K N 26511 5 10 . 1 1 15 15 ILE N N 15 0.87 . 1 . . . . . . . 3.8 . . . . . . . . . . . 15 I N 26511 5 11 . 1 1 16 16 GLY N N 15 0.82 . 13 . . . . . . . 1.1 . . . . . . . . . . . 16 G N 26511 5 12 . 1 1 17 17 GLY N N 15 0.8 . 20 . . . . . . . 4.9 . . . . . . . . . . . 17 G N 26511 5 13 . 1 1 18 18 GLN N N 15 0.8 . 40 . . . . . . . 3.5 . . . . . . . . . . . 18 Q N 26511 5 14 . 1 1 19 19 LEU N N 15 0.81 . 1 . . . . . . . 0.85 . . . . . . . . . . . 19 L N 26511 5 15 . 1 1 20 20 LYS N N 15 0.81 . 6 . . . . . . . 0.55 . . . . . . . . . . . 20 K N 26511 5 16 . 1 1 21 21 GLU N N 15 0.75 . 33 . . . . . . . 0.1 . . . . . . . . . . . 21 E N 26511 5 17 . 1 1 22 22 ALA N N 15 0.85 . 2 . . . . . . . 0.88 . . . . . . . . . . . 22 A N 26511 5 18 . 1 1 24 24 LEU N N 15 0.85 . 1 . . . . . . . 6 . . . . . . . . . . . 24 L N 26511 5 19 . 1 1 25 25 ASP N N 15 0.82 . 1 . . . . . . . 93 . . . . . . . . . . . 25 D N 26511 5 20 . 1 1 26 26 THR N N 15 0.88 . 1 . . . . . . . 22 . . . . . . . . . . . 26 T N 26511 5 21 . 1 1 27 27 GLY N N 15 0.91 . 1 . . . . . . . 3.5 . . . . . . . . . . . 27 G N 26511 5 22 . 1 1 28 28 ALA N N 15 0.86 . 1 . . . . . . . 1.4 . . . . . . . . . . . 28 A N 26511 5 23 . 1 1 29 29 ASP N N 15 0.8 . 8 . . . . . . . 0.2 . . . . . . . . . . . 29 D N 26511 5 24 . 1 1 31 31 THR N N 15 0.72 . 28 . . . . . . . 25 . . . . . . . . . . . 31 T N 26511 5 25 . 1 1 32 32 VAL N N 15 0.85 . 1 . . . . . . . 10 . . . . . . . . . . . 32 V N 26511 5 26 . 1 1 33 33 LEU N N 15 0.85 . 1 . . . . . . . 6 . . . . . . . . . . . 33 L N 26511 5 27 . 1 1 34 34 GLU N N 15 0.86 . 1 . . . . . . . 5.6 . . . . . . . . . . . 34 E N 26511 5 28 . 1 1 35 35 GLU N N 15 0.85 . 15 . . . . . . . 46 . . . . . . . . . . . 35 E N 26511 5 29 . 1 1 36 36 MET N N 15 0.81 . 32 . . . . . . . 3.3 . . . . . . . . . . . 36 M N 26511 5 30 . 1 1 37 37 SER N N 15 0.75 . 31 . . . . . . . 4.3 . . . . . . . . . . . 37 S N 26511 5 31 . 1 1 38 38 LEU N N 15 0.63 . 42 . . . . . . . 9.2 . . . . . . . . . . . 38 L N 26511 5 32 . 1 1 39 39 GLY N N 15 0.56 . 76 . . . . . . . 10 . . . . . . . . . . . 40 G N 26511 5 33 . 1 1 40 40 ARG N N 15 0.68 . 52 . . . . . . . 0.55 . . . . . . . . . . . 41 R N 26511 5 34 . 1 1 41 41 TRP N N 15 0.68 . 42 . . . . . . . 7.1 . . . . . . . . . . . 42 W N 26511 5 35 . 1 1 42 42 LYS N N 15 0.82 . 6 . . . . . . . 7.3 . . . . . . . . . . . 43 K N 26511 5 36 . 1 1 43 43 LYS N N 15 0.8 . 20 . . . . . . . 4.6 . . . . . . . . . . . 45 K N 26511 5 37 . 1 1 44 44 MET N N 15 0.78 . 39 . . . . . . . 3.3 . . . . . . . . . . . 46 M N 26511 5 38 . 1 1 46 46 GLY N N 15 0.79 . 13 . . . . . . . 3.4 . . . . . . . . . . . 48 G N 26511 5 39 . 1 1 47 47 GLY N N 15 0.8 . 1 . . . . . . . 2.1 . . . . . . . . . . . 49 G N 26511 5 40 . 1 1 48 48 ILE N N 15 0.83 . 1 . . . . . . . 23 . . . . . . . . . . . 50 I N 26511 5 41 . 1 1 50 50 GLY N N 15 0.78 . 11 . . . . . . . 1 . . . . . . . . . . . 52 G N 26511 5 42 . 1 1 51 51 PHE N N 15 0.74 . 7 . . . . . . . 3.3 . . . . . . . . . . . 53 F N 26511 5 43 . 1 1 53 53 LYS N N 15 0.74 . 42 . . . . . . . 2.4 . . . . . . . . . . . 55 K N 26511 5 44 . 1 1 54 54 VAL N N 15 0.84 . 31 . . . . . . . 2.7 . . . . . . . . . . . 56 V N 26511 5 45 . 1 1 55 55 ARG N N 15 0.85 . 1 . . . . . . . 2 . . . . . . . . . . . 57 R N 26511 5 46 . 1 1 56 56 GLN N N 15 0.84 . 1 . . . . . . . 1.5 . . . . . . . . . . . 58 Q N 26511 5 47 . 1 1 57 57 TYR N N 15 0.83 . 1 . . . . . . . 62 . . . . . . . . . . . 59 Y N 26511 5 48 . 1 1 58 58 ASP N N 15 0.76 . 17 . . . . . . . 27 . . . . . . . . . . . 60 D N 26511 5 49 . 1 1 59 59 GLN N N 15 0.79 . 13 . . . . . . . 27 . . . . . . . . . . . 61 Q N 26511 5 50 . 1 1 61 61 LEU N N 15 0.8 . 1 . . . . . . . 24 . . . . . . . . . . . 63 L N 26511 5 51 . 1 1 62 62 ILE N N 15 0.86 . 10 . . . . . . . 1.3 . . . . . . . . . . . 64 I N 26511 5 52 . 1 1 63 63 GLU N N 15 0.85 . 5 . . . . . . . 0.06 . . . . . . . . . . . 65 E N 26511 5 53 . 1 1 64 64 ILE N N 15 0.82 . 5 . . . . . . . 0.13 . . . . . . . . . . . 66 I N 26511 5 54 . 1 1 66 66 GLY N N 15 0.83 . 36 . . . . . . . 6 . . . . . . . . . . . 68 G N 26511 5 55 . 1 1 68 68 LYS N N 15 0.74 . 32 . . . . . . . 4.5 . . . . . . . . . . . 70 K N 26511 5 56 . 1 1 69 69 ALA N N 15 0.78 . 42 . . . . . . . 0.15 . . . . . . . . . . . 71 A N 26511 5 57 . 1 1 72 72 THR N N 15 0.8 . 11 . . . . . . . 5.6 . . . . . . . . . . . 74 T N 26511 5 58 . 1 1 73 73 VAL N N 15 0.83 . 1 . . . . . . . 35 . . . . . . . . . . . 75 V N 26511 5 59 . 1 1 74 74 LEU N N 15 0.84 . 1 . . . . . . . 30 . . . . . . . . . . . 76 L N 26511 5 60 . 1 1 75 75 VAL N N 15 0.82 . 1 . . . . . . . 4.8 . . . . . . . . . . . 77 V N 26511 5 61 . 1 1 76 76 GLY N N 15 0.8 . 1 . . . . . . . 3.1 . . . . . . . . . . . 78 G N 26511 5 62 . 1 1 80 80 VAL N N 15 0.86 . 15 . . . . . . . 1.8 . . . . . . . . . . . 82 V N 26511 5 63 . 1 1 81 81 ASN N N 15 0.81 . 5 . . . . . . . 3.9 . . . . . . . . . . . 83 N N 26511 5 64 . 1 1 82 82 ILE N N 15 0.83 . 1 . . . . . . . 14 . . . . . . . . . . . 84 I N 26511 5 65 . 1 1 83 83 ILE N N 15 0.83 . 1 . . . . . . . 26 . . . . . . . . . . . 85 I N 26511 5 66 . 1 1 84 84 GLY N N 15 0.81 . 1 . . . . . . . 59 . . . . . . . . . . . 86 G N 26511 5 67 . 1 1 85 85 ARG N N 15 0.87 . 1 . . . . . . . 16 . . . . . . . . . . . 87 R N 26511 5 68 . 1 1 86 86 ASN N N 15 0.87 . 1 . . . . . . . 2.2 . . . . . . . . . . . 88 N N 26511 5 69 . 1 1 87 87 LEU N N 15 0.83 . 11 . . . . . . . 6 . . . . . . . . . . . 89 L N 26511 5 70 . 1 1 88 88 LEU N N 15 0.85 . 1 . . . . . . . 18 . . . . . . . . . . . 90 L N 26511 5 71 . 1 1 89 89 THR N N 15 0.87 . 1 . . . . . . . 24 . . . . . . . . . . . 91 T N 26511 5 72 . 1 1 90 90 GLN N N 15 0.77 . 7 . . . . . . . 0.33 . . . . . . . . . . . 92 Q N 26511 5 73 . 1 1 91 91 ILE N N 15 0.8 . 13 . . . . . . . 12 . . . . . . . . . . . 93 I N 26511 5 74 . 1 1 92 92 GLY N N 15 0.81 . 1 . . . . . . . 3.6 . . . . . . . . . . . 94 G N 26511 5 75 . 1 1 93 93 ALA N N 15 0.83 . 1 . . . . . . . 26 . . . . . . . . . . . 95 A N 26511 5 76 . 1 1 94 94 THR N N 15 0.85 . 1 . . . . . . . 2.8 . . . . . . . . . . . 96 T N 26511 5 77 . 1 1 97 97 PHE N N 15 0.84 . 6 . . . . . . . 0.56 . . . . . . . . . . . 99 F N 26511 5 stop_ save_ save_order_parameter_list_6 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_6 _Order_parameter_list.Entry_ID 26511 _Order_parameter_list.ID 6 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units ps _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details ; Order parameter (S2) and Tau e values derived from the 600 MHz relaxation data, and relaxation values predicted for these S2 and Tau e values, using the isotropic diffusion model and the simple Lipari-Szabo description for internal motion. Residues D25, E35, I50, Y59, V75, L76, and G86 yield a poor fit due to the presence of exchange broadening; residues Q2, V3, L38, G40, R41 and W42 require fitting with the extended Lipari-Szabo model because of intermediate time scale internal motions (Clore et al., 1990b). ; _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 GLN N N 15 0.74 . 37 . . . . . . . 12 . . . . . . . . . . . 2 Q N 26511 6 2 . 1 1 3 3 VAL N N 15 0.88 . 57 . . . . . . . 0.22 . . . . . . . . . . . 3 V N 26511 6 3 . 1 1 7 7 GLN N N 15 0.82 . 33 . . . . . . . 0.56 . . . . . . . . . . . 7 Q N 26511 6 4 . 1 1 8 8 ARG N N 15 0.85 . 15 . . . . . . . 0.19 . . . . . . . . . . . 8 R N 26511 6 5 . 1 1 10 10 LEU N N 15 0.77 . 8 . . . . . . . 29 . . . . . . . . . . . 10 L N 26511 6 6 . 1 1 11 11 VAL N N 15 0.86 . 27 . . . . . . . 1.1 . . . . . . . . . . . 11 V N 26511 6 7 . 1 1 12 12 THR N N 15 0.82 . 27 . . . . . . . 0.42 . . . . . . . . . . . 12 T N 26511 6 8 . 1 1 13 13 ILE N N 15 0.87 . 32 . . . . . . . 0.2 . . . . . . . . . . . 13 I N 26511 6 9 . 1 1 14 14 LYS N N 15 0.86 . 20 . . . . . . . 0.53 . . . . . . . . . . . 14 K N 26511 6 10 . 1 1 15 15 ILE N N 15 0.91 . 18 . . . . . . . 7.3 . . . . . . . . . . . 15 I N 26511 6 11 . 1 1 16 16 GLY N N 15 0.88 . 31 . . . . . . . 5.9 . . . . . . . . . . . 16 G N 26511 6 12 . 1 1 17 17 GLY N N 15 0.86 . 32 . . . . . . . 4.9 . . . . . . . . . . . 17 G N 26511 6 13 . 1 1 18 18 GLN N N 15 0.84 . 41 . . . . . . . 1.7 . . . . . . . . . . . 18 Q N 26511 6 14 . 1 1 19 19 LEU N N 15 0.85 . 11 . . . . . . . 0.41 . . . . . . . . . . . 19 L N 26511 6 15 . 1 1 20 20 LYS N N 15 0.84 . 18 . . . . . . . 0.34 . . . . . . . . . . . 20 K N 26511 6 16 . 1 1 21 21 GLU N N 15 0.78 . 28 . . . . . . . 1.7 . . . . . . . . . . . 21 E N 26511 6 17 . 1 1 22 22 ALA N N 15 0.89 . 24 . . . . . . . 3.2 . . . . . . . . . . . 22 A N 26511 6 18 . 1 1 24 24 LEU N N 15 0.89 . 10 . . . . . . . 0.48 . . . . . . . . . . . 24 L N 26511 6 19 . 1 1 25 25 ASP N N 15 0.84 . 1 . . . . . . . 260 . . . . . . . . . . . 25 D N 26511 6 20 . 1 1 26 26 THR N N 15 0.84 . 1 . . . . . . . 10 . . . . . . . . . . . 26 T N 26511 6 21 . 1 1 27 27 GLY N N 15 0.96 . 39 . . . . . . . 3.3 . . . . . . . . . . . 27 G N 26511 6 22 . 1 1 28 28 ALA N N 15 0.91 . 21 . . . . . . . 1.7 . . . . . . . . . . . 28 A N 26511 6 23 . 1 1 29 29 ASP N N 15 0.83 . 18 . . . . . . . 3.4 . . . . . . . . . . . 29 D N 26511 6 24 . 1 1 31 31 THR N N 15 0.74 . 22 . . . . . . . 26 . . . . . . . . . . . 31 T N 26511 6 25 . 1 1 32 32 VAL N N 15 0.87 . 3 . . . . . . . 9.5 . . . . . . . . . . . 32 V N 26511 6 26 . 1 1 33 33 LEU N N 15 0.87 . 4 . . . . . . . 2.9 . . . . . . . . . . . 33 L N 26511 6 27 . 1 1 34 34 GLU N N 15 0.89 . 21 . . . . . . . 2.2 . . . . . . . . . . . 34 E N 26511 6 28 . 1 1 35 35 GLU N N 15 0.77 . 15 . . . . . . . 74 . . . . . . . . . . . 35 E N 26511 6 29 . 1 1 36 36 MET N N 15 0.84 . 33 . . . . . . . 0.48 . . . . . . . . . . . 36 M N 26511 6 30 . 1 1 37 37 SER N N 15 0.79 . 29 . . . . . . . 1.6 . . . . . . . . . . . 37 S N 26511 6 31 . 1 1 38 38 LEU N N 15 0.69 . 33 . . . . . . . 14 . . . . . . . . . . . 38 L N 26511 6 32 . 1 1 39 39 GLY N N 15 0.61 . 50 . . . . . . . 2.2 . . . . . . . . . . . 40 G N 26511 6 33 . 1 1 40 40 ARG N N 15 0.73 . 40 . . . . . . . 3.3 . . . . . . . . . . . 41 R N 26511 6 34 . 1 1 41 41 TRP N N 15 0.74 . 35 . . . . . . . 11 . . . . . . . . . . . 42 W N 26511 6 35 . 1 1 42 42 LYS N N 15 0.86 . 21 . . . . . . . 5.5 . . . . . . . . . . . 43 K N 26511 6 36 . 1 1 43 43 LYS N N 15 0.84 . 27 . . . . . . . 3.6 . . . . . . . . . . . 45 K N 26511 6 37 . 1 1 44 44 MET N N 15 0.82 . 37 . . . . . . . 5 . . . . . . . . . . . 46 M N 26511 6 38 . 1 1 46 46 GLY N N 15 0.82 . 19 . . . . . . . 0.037 . . . . . . . . . . . 48 G N 26511 6 39 . 1 1 47 47 GLY N N 15 0.83 . 3 . . . . . . . 7.9 . . . . . . . . . . . 49 G N 26511 6 40 . 1 1 48 48 ILE N N 15 0.92 . 1 . . . . . . . 260 . . . . . . . . . . . 50 I N 26511 6 41 . 1 1 50 50 GLY N N 15 0.84 . 22 . . . . . . . 0.19 . . . . . . . . . . . 52 G N 26511 6 42 . 1 1 51 51 PHE N N 15 0.78 . 14 . . . . . . . 1.5 . . . . . . . . . . . 53 F N 26511 6 43 . 1 1 53 53 LYS N N 15 0.77 . 32 . . . . . . . 0.32 . . . . . . . . . . . 55 K N 26511 6 44 . 1 1 54 54 VAL N N 15 0.86 . 35 . . . . . . . 0.35 . . . . . . . . . . . 56 V N 26511 6 45 . 1 1 55 55 ARG N N 15 0.85 . 10 . . . . . . . 1.1 . . . . . . . . . . . 57 R N 26511 6 46 . 1 1 56 56 GLN N N 15 0.87 . 11 . . . . . . . 0.1 . . . . . . . . . . . 58 Q N 26511 6 47 . 1 1 57 57 TYR N N 15 0.85 . 3 . . . . . . . 86 . . . . . . . . . . . 59 Y N 26511 6 48 . 1 1 58 58 ASP N N 15 0.77 . 16 . . . . . . . 55 . . . . . . . . . . . 60 D N 26511 6 49 . 1 1 59 59 GLN N N 15 0.79 . 15 . . . . . . . 48 . . . . . . . . . . . 61 Q N 26511 6 50 . 1 1 61 61 LEU N N 15 0.83 . 6 . . . . . . . 52 . . . . . . . . . . . 63 L N 26511 6 51 . 1 1 62 62 ILE N N 15 0.91 . 38 . . . . . . . 5.4 . . . . . . . . . . . 64 I N 26511 6 52 . 1 1 63 63 GLU N N 15 0.86 . 22 . . . . . . . 2 . . . . . . . . . . . 65 E N 26511 6 53 . 1 1 64 64 ILE N N 15 0.81 . 14 . . . . . . . 2 . . . . . . . . . . . 66 I N 26511 6 54 . 1 1 66 66 GLY N N 15 0.87 . 44 . . . . . . . 5.4 . . . . . . . . . . . 68 G N 26511 6 55 . 1 1 68 68 LYS N N 15 0.77 . 28 . . . . . . . 0.17 . . . . . . . . . . . 70 K N 26511 6 56 . 1 1 69 69 ALA N N 15 0.81 . 38 . . . . . . . 6.3 . . . . . . . . . . . 71 A N 26511 6 57 . 1 1 72 72 THR N N 15 0.82 . 18 . . . . . . . 11 . . . . . . . . . . . 74 T N 26511 6 58 . 1 1 73 73 VAL N N 15 0.86 . 1 . . . . . . . 120 . . . . . . . . . . . 75 V N 26511 6 59 . 1 1 74 74 LEU N N 15 0.85 . 1 . . . . . . . 69 . . . . . . . . . . . 76 L N 26511 6 60 . 1 1 75 75 VAL N N 15 0.82 . 5 . . . . . . . 8.8 . . . . . . . . . . . 77 V N 26511 6 61 . 1 1 76 76 GLY N N 15 0.9 . 10 . . . . . . . 0.2 . . . . . . . . . . . 78 G N 26511 6 62 . 1 1 80 80 VAL N N 15 0.9 . 35 . . . . . . . 1.8 . . . . . . . . . . . 82 V N 26511 6 63 . 1 1 81 81 ASN N N 15 0.86 . 21 . . . . . . . 5.9 . . . . . . . . . . . 83 N N 26511 6 64 . 1 1 82 82 ILE N N 15 0.87 . 12 . . . . . . . 3.9 . . . . . . . . . . . 84 I N 26511 6 65 . 1 1 83 83 ILE N N 15 0.86 . 9 . . . . . . . 11 . . . . . . . . . . . 85 I N 26511 6 66 . 1 1 84 84 GLY N N 15 0.82 . 1 . . . . . . . 150 . . . . . . . . . . . 86 G N 26511 6 67 . 1 1 85 85 ARG N N 15 0.89 . 1 . . . . . . . 39 . . . . . . . . . . . 87 R N 26511 6 68 . 1 1 86 86 ASN N N 15 0.9 . 5 . . . . . . . 6.7 . . . . . . . . . . . 88 N N 26511 6 69 . 1 1 87 87 LEU N N 15 0.84 . 15 . . . . . . . 60 . . . . . . . . . . . 89 L N 26511 6 70 . 1 1 88 88 LEU N N 15 0.89 . 1 . . . . . . . 14 . . . . . . . . . . . 90 L N 26511 6 71 . 1 1 89 89 THR N N 15 0.94 . 1 . . . . . . . 9.5 . . . . . . . . . . . 91 T N 26511 6 72 . 1 1 90 90 GLN N N 15 0.88 . 28 . . . . . . . 0.76 . . . . . . . . . . . 92 Q N 26511 6 73 . 1 1 91 91 ILE N N 15 0.84 . 23 . . . . . . . 4.3 . . . . . . . . . . . 93 I N 26511 6 74 . 1 1 92 92 GLY N N 15 0.87 . 6 . . . . . . . 0.098 . . . . . . . . . . . 94 G N 26511 6 75 . 1 1 93 93 ALA N N 15 0.87 . 4 . . . . . . . 38 . . . . . . . . . . . 95 A N 26511 6 76 . 1 1 94 94 THR N N 15 0.88 . 14 . . . . . . . 1.7 . . . . . . . . . . . 96 T N 26511 6 77 . 1 1 97 97 PHE N N 15 0.85 . 18 . . . . . . . 0.27 . . . . . . . . . . . 99 F N 26511 6 stop_ save_