data_5519 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5519 _Entry.Title ; Role of backbone dynamics and structure in controlling the hydrolysis constants of serine proteinase inhibitors ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-09-11 _Entry.Accession_date 2002-09-12 _Entry.Last_release_date 2002-09-12 _Entry.Original_release_date 2002-09-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Jikui Song . . . . 5519 2 John Markley . L. . . 5519 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5519 heteronucl_NOEs 3 5519 heteronucl_T1_relaxation 3 5519 heteronucl_T2_relaxation 3 5519 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 51 5519 '15N chemical shifts' 52 5519 '1H chemical shifts' 52 5519 'T1 relaxation values' 152 5519 'T2 relaxation values' 153 5519 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 . . 2003-07-30 . original BMRB . 5519 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5518 'OMTKY3 at pH 6.0 and 298K' 5519 BMRB 5520 'Reactive site hydrolyzed OMTKY3 at pH 6.0 and pH 3.9 and 298K' 5519 BMRB 5521 'Reactive site hydrolyzed OMIPF3 at pH 6.0 and pH 3.9 and 298K' 5519 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5519 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22617602 _Citation.DOI . _Citation.PubMed_ID 12731859 _Citation.Full_citation . _Citation.Title ; Protein Inhibitors of Serine Proteinases: Role of Backbone Structure and Dynamics in Controlling the Hydrolysis Constant ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 18 _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 5186 _Citation.Page_last 5194 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jikui Song . . . . 5519 1 2 John Markley . L. . . 5519 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_OMIPF3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_OMIPF3 _Assembly.Entry_ID 5519 _Assembly.ID 1 _Assembly.Name 'Indian Peafowl Ovomucoid Third Domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5519 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 OMIPF3 1 $OMIPF3 . . . native . . . . . 5519 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 5519 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 5519 1 3 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 56 56 SG . . . . . . . . . . . . 5519 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Indian Peafowl Ovomucoid Third Domain' system 5519 1 OMIPF3 abbreviation 5519 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_OMIPF3 _Entity.Sf_category entity _Entity.Sf_framecode OMIPF3 _Entity.Entry_ID 5519 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Ovomucoid Third Domain from Indian Peafowl' _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 ; LAAVSVDCSEYPKPACTLEH RPLCGSDNKTYGNKCNFCNA VVESNGTLTLSHFGKC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . BMRB 4068 . 'turkey ovomucoid third domain' . . . . . 100.00 56 98.21 100.00 2.41e-24 . . . . 5519 1 . . BMRB 42 . 'ovomucoid third domain' . . . . . 100.00 56 98.21 100.00 2.41e-24 . . . . 5519 1 . . BMRB 4864 . 'Ovomucoid Third Domain from Turkey' . . . . . 100.00 56 98.21 100.00 2.41e-24 . . . . 5519 1 . . BMRB 4865 . 'Ovomucoid Third Domain from Turkey' . . . . . 100.00 56 98.21 100.00 2.41e-24 . . . . 5519 1 . . BMRB 507 . 'ovomucoid third domain' . . . . . 100.00 56 98.21 100.00 2.41e-24 . . . . 5519 1 . . BMRB 5411 . 'Turkey Ovomucoid Third Domain' . . . . . 91.07 51 98.04 100.00 9.97e-22 . . . . 5519 1 . . BMRB 5413 . "P2'-His Turkey Ovomucoid Third Domain" . . . . . 91.07 51 100.00 100.00 2.60e-22 . . . . 5519 1 . . BMRB 5414 . "P2'-Glu Turkey Ovomucoid Third Domain" . . . . . 91.07 51 98.04 98.04 1.53e-21 . . . . 5519 1 . . BMRB 5415 . "P2'-Asp Turkey Ovomucoid Third Domain" . . . . . 91.07 51 98.04 98.04 1.98e-21 . . . . 5519 1 . . BMRB 5448 . 'Turkey Ovomucoid Third Domain' . . . . . 91.07 51 98.04 100.00 9.97e-22 . . . . 5519 1 . . BMRB 5518 . 'Ovomucoid Third Domain from Turkey' . . . . . 100.00 56 98.21 100.00 2.41e-24 . . . . 5519 1 . . BMRB 5521 . 'Ovomucoid Third Domain from Indian Peafowl' . . . . . 67.86 38 100.00 100.00 3.00e-14 . . . . 5519 1 . . PDB 1CHO . ; Crystal And Molecular Structures Of The Complex Of Alpha- Chymotrypsin With Its Inhibitor Turkey Ovomucoid Third Domain At 1.8 Angstroms Resolution ; . . . . . 100.00 56 98.21 100.00 2.41e-24 . . . . 5519 1 . . PDB 1OMT . ; Solution Structure Of Ovomucoid (Third Domain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50 Structures) (Standard Noesy Analysis) ; . . . . . 100.00 56 98.21 100.00 2.41e-24 . . . . 5519 1 . . PDB 1OMU . ; Solution Structure Of Ovomucoid (Third Domain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50 Structures) (Refined Model Using Network Editing Analysis) ; . . . . . 100.00 56 98.21 100.00 2.41e-24 . . . . 5519 1 . . PDB 1PPF . ; X-Ray Crystal Structure Of The Complex Of Human Leukocyte Elastase (Pmn Elastase) And The Third Domain Of The Turkey Ovomucoid Inhibitor ; . . . . . 100.00 56 98.21 100.00 2.41e-24 . . . . 5519 1 . . PDB 1R0R . ; 1.1 Angstrom Resolution Structure Of The Complex Between The Protein Inhibitor, Omtky3, And The Serine Protease, Subtilisin Carlsberg ; . . . . . 91.07 51 98.04 100.00 9.97e-22 . . . . 5519 1 . . PDB 1SGR . 'Leu 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B' . . . . . 91.07 51 98.04 100.00 9.97e-22 . . . . 5519 1 . . PDB 1TUR . 'Solution Structure Of Turkey Ovomucoid Third Domain As Determined From Nuclear Magnetic Resonance Data' . . . . . 100.00 56 98.21 100.00 2.41e-24 . . . . 5519 1 . . PDB 1TUS . ; Solution Structure Of Reactive-Site Hydrolyzed Turkey Ovomucoid Third Domain By Nuclear Magnetic Resonance And Distance Geometry Methods ; . . . . . 100.00 56 98.21 100.00 2.41e-24 . . . . 5519 1 . . PDB 2GKR . 'Crystal Structure Of The N-Terminally Truncated Omtky3- Del(1-5)' . . . . . 91.07 51 98.04 100.00 9.97e-22 . . . . 5519 1 . . PDB 3SGB . ; Structure Of The Complex Of Streptomyces Griseus Protease B And The Third Domain Of The Turkey Ovomucoid Inhibitor At 1.8 Angstroms Resolution ; . . . . . 100.00 56 98.21 100.00 2.41e-24 . . . . 5519 1 . . SWISS-PROT P05609 . Ovomucoid . . . . . 100.00 56 100.00 100.00 6.45e-25 . . . . 5519 1 . . SWISS-PROT P52245 . Ovomucoid . . . . . 100.00 56 98.21 100.00 2.41e-24 . . . . 5519 1 . . SWISS-PROT P52263 . Ovomucoid . . . . . 96.43 54 100.00 100.00 7.26e-24 . . . . 5519 1 . . SWISS-PROT P68436 . Ovomucoid . . . . . 100.00 56 98.21 100.00 2.41e-24 . . . . 5519 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID OMIPF3 abbreviation 5519 1 'Ovomucoid Third Domain from Indian Peafowl' common 5519 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 . LEU . 5519 1 2 . ALA . 5519 1 3 . ALA . 5519 1 4 . VAL . 5519 1 5 . SER . 5519 1 6 . VAL . 5519 1 7 . ASP . 5519 1 8 . CYS . 5519 1 9 . SER . 5519 1 10 . GLU . 5519 1 11 . TYR . 5519 1 12 . PRO . 5519 1 13 . LYS . 5519 1 14 . PRO . 5519 1 15 . ALA . 5519 1 16 . CYS . 5519 1 17 . THR . 5519 1 18 . LEU . 5519 1 19 . GLU . 5519 1 20 . HIS . 5519 1 21 . ARG . 5519 1 22 . PRO . 5519 1 23 . LEU . 5519 1 24 . CYS . 5519 1 25 . GLY . 5519 1 26 . SER . 5519 1 27 . ASP . 5519 1 28 . ASN . 5519 1 29 . LYS . 5519 1 30 . THR . 5519 1 31 . TYR . 5519 1 32 . GLY . 5519 1 33 . ASN . 5519 1 34 . LYS . 5519 1 35 . CYS . 5519 1 36 . ASN . 5519 1 37 . PHE . 5519 1 38 . CYS . 5519 1 39 . ASN . 5519 1 40 . ALA . 5519 1 41 . VAL . 5519 1 42 . VAL . 5519 1 43 . GLU . 5519 1 44 . SER . 5519 1 45 . ASN . 5519 1 46 . GLY . 5519 1 47 . THR . 5519 1 48 . LEU . 5519 1 49 . THR . 5519 1 50 . LEU . 5519 1 51 . SER . 5519 1 52 . HIS . 5519 1 53 . PHE . 5519 1 54 . GLY . 5519 1 55 . LYS . 5519 1 56 . CYS . 5519 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 . LEU 1 1 5519 1 . ALA 2 2 5519 1 . ALA 3 3 5519 1 . VAL 4 4 5519 1 . SER 5 5 5519 1 . VAL 6 6 5519 1 . ASP 7 7 5519 1 . CYS 8 8 5519 1 . SER 9 9 5519 1 . GLU 10 10 5519 1 . TYR 11 11 5519 1 . PRO 12 12 5519 1 . LYS 13 13 5519 1 . PRO 14 14 5519 1 . ALA 15 15 5519 1 . CYS 16 16 5519 1 . THR 17 17 5519 1 . LEU 18 18 5519 1 . GLU 19 19 5519 1 . HIS 20 20 5519 1 . ARG 21 21 5519 1 . PRO 22 22 5519 1 . LEU 23 23 5519 1 . CYS 24 24 5519 1 . GLY 25 25 5519 1 . SER 26 26 5519 1 . ASP 27 27 5519 1 . ASN 28 28 5519 1 . LYS 29 29 5519 1 . THR 30 30 5519 1 . TYR 31 31 5519 1 . GLY 32 32 5519 1 . ASN 33 33 5519 1 . LYS 34 34 5519 1 . CYS 35 35 5519 1 . ASN 36 36 5519 1 . PHE 37 37 5519 1 . CYS 38 38 5519 1 . ASN 39 39 5519 1 . ALA 40 40 5519 1 . VAL 41 41 5519 1 . VAL 42 42 5519 1 . GLU 43 43 5519 1 . SER 44 44 5519 1 . ASN 45 45 5519 1 . GLY 46 46 5519 1 . THR 47 47 5519 1 . LEU 48 48 5519 1 . THR 49 49 5519 1 . LEU 50 50 5519 1 . SER 51 51 5519 1 . HIS 52 52 5519 1 . PHE 53 53 5519 1 . GLY 54 54 5519 1 . LYS 55 55 5519 1 . CYS 56 56 5519 1 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 5519 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $OMIPF3 . 9049 . . 'Pavo cristatus' 'Indian peafowl' . . Eukaryota Metazoa Pavo cristatus . . . . . . . . . . . . . 5519 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 5519 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $OMIPF3 . 'recombinant technology' . . . . . . . . . . . . . . . . 5519 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5519 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Ovomucoid Third Domain from Indian Peafowl' '[U-13C; U-15N]' . . 1 $OMIPF3 . . 2 . . mM . . . . 5519 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5519 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.2 n/a 5519 1 temperature 298 1 K 5519 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5519 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5519 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5519 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5519 _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 NMR_spectrometer_1 Bruker DMX . 500 . . . 5519 1 2 NMR_spectrometer_2 Bruker DMX . 600 . . . 5519 1 3 NMR_spectrometer_3 Bruker DMX . 750 . . . 5519 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 5519 _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 '15N T1' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5519 1 2 '15N T2' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5519 1 3 '1H,15N NOE' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5519 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5519 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . 5519 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5519 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 5519 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shifts_OMIPF3_pH6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_OMIPF3_pH6 _Assigned_chem_shift_list.Entry_ID 5519 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '15N T1' 1 $Sample_1 . 5519 1 2 '15N T2' 1 $Sample_1 . 5519 1 3 '1H,15N NOE' 1 $Sample_1 . 5519 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA H H 1 8.653 0.05 . 1 . . . . . . . . . 5519 1 2 . 1 1 2 2 ALA C C 13 176.91 0.1 . 1 . . . . . . . . . 5519 1 3 . 1 1 2 2 ALA N N 15 128.226 0.1 . 1 . . . . . . . . . 5519 1 4 . 1 1 3 3 ALA H H 1 8.432 0.05 . 1 . . . . . . . . . 5519 1 5 . 1 1 3 3 ALA C C 13 177.62 0.1 . 1 . . . . . . . . . 5519 1 6 . 1 1 3 3 ALA N N 15 125.708 0.1 . 1 . . . . . . . . . 5519 1 7 . 1 1 4 4 VAL H H 1 8.169 0.05 . 1 . . . . . . . . . 5519 1 8 . 1 1 4 4 VAL C C 13 175.18 0.1 . 1 . . . . . . . . . 5519 1 9 . 1 1 4 4 VAL N N 15 120.104 0.1 . 1 . . . . . . . . . 5519 1 10 . 1 1 5 5 SER H H 1 8.269 0.05 . 1 . . . . . . . . . 5519 1 11 . 1 1 5 5 SER C C 13 173.33 0.1 . 1 . . . . . . . . . 5519 1 12 . 1 1 5 5 SER N N 15 119.564 0.1 . 1 . . . . . . . . . 5519 1 13 . 1 1 6 6 VAL H H 1 8.329 0.05 . 1 . . . . . . . . . 5519 1 14 . 1 1 6 6 VAL C C 13 174.00 0.1 . 1 . . . . . . . . . 5519 1 15 . 1 1 6 6 VAL N N 15 121.573 0.1 . 1 . . . . . . . . . 5519 1 16 . 1 1 7 7 ASP H H 1 8.61 0.05 . 1 . . . . . . . . . 5519 1 17 . 1 1 7 7 ASP C C 13 177.05 0.1 . 1 . . . . . . . . . 5519 1 18 . 1 1 7 7 ASP N N 15 126.029 0.1 . 1 . . . . . . . . . 5519 1 19 . 1 1 8 8 CYS H H 1 8.948 0.05 . 1 . . . . . . . . . 5519 1 20 . 1 1 8 8 CYS C C 13 176.97 0.1 . 1 . . . . . . . . . 5519 1 21 . 1 1 8 8 CYS N N 15 127.069 0.1 . 1 . . . . . . . . . 5519 1 22 . 1 1 9 9 SER H H 1 8.751 0.05 . 1 . . . . . . . . . 5519 1 23 . 1 1 9 9 SER C C 13 175.79 0.1 . 1 . . . . . . . . . 5519 1 24 . 1 1 9 9 SER N N 15 120.664 0.1 . 1 . . . . . . . . . 5519 1 25 . 1 1 10 10 GLU H H 1 8.847 0.05 . 1 . . . . . . . . . 5519 1 26 . 1 1 10 10 GLU C C 13 174.13 0.1 . 1 . . . . . . . . . 5519 1 27 . 1 1 10 10 GLU N N 15 120.816 0.1 . 1 . . . . . . . . . 5519 1 28 . 1 1 11 11 TYR H H 1 7.525 0.05 . 1 . . . . . . . . . 5519 1 29 . 1 1 11 11 TYR N N 15 120.072 0.1 . 1 . . . . . . . . . 5519 1 30 . 1 1 12 12 PRO C C 13 175.84 0.1 . 1 . . . . . . . . . 5519 1 31 . 1 1 13 13 LYS H H 1 9.315 0.05 . 1 . . . . . . . . . 5519 1 32 . 1 1 13 13 LYS N N 15 121.984 0.1 . 1 . . . . . . . . . 5519 1 33 . 1 1 14 14 PRO C C 13 175.69 0.1 . 1 . . . . . . . . . 5519 1 34 . 1 1 15 15 ALA H H 1 7.487 0.05 . 1 . . . . . . . . . 5519 1 35 . 1 1 15 15 ALA C C 13 176.01 0.1 . 1 . . . . . . . . . 5519 1 36 . 1 1 15 15 ALA N N 15 119.796 0.1 . 1 . . . . . . . . . 5519 1 37 . 1 1 16 16 CYS H H 1 8.635 0.05 . 1 . . . . . . . . . 5519 1 38 . 1 1 16 16 CYS C C 13 175.65 0.1 . 1 . . . . . . . . . 5519 1 39 . 1 1 16 16 CYS N N 15 119.445 0.1 . 1 . . . . . . . . . 5519 1 40 . 1 1 17 17 THR H H 1 8.108 0.05 . 1 . . . . . . . . . 5519 1 41 . 1 1 17 17 THR C C 13 174.85 0.1 . 1 . . . . . . . . . 5519 1 42 . 1 1 17 17 THR N N 15 113.87 0.1 . 1 . . . . . . . . . 5519 1 43 . 1 1 18 18 LEU H H 1 8.433 0.05 . 1 . . . . . . . . . 5519 1 44 . 1 1 18 18 LEU C C 13 177.21 0.1 . 1 . . . . . . . . . 5519 1 45 . 1 1 18 18 LEU N N 15 120.654 0.1 . 1 . . . . . . . . . 5519 1 46 . 1 1 19 19 GLU H H 1 8.191 0.05 . 1 . . . . . . . . . 5519 1 47 . 1 1 19 19 GLU C C 13 175.83 0.1 . 1 . . . . . . . . . 5519 1 48 . 1 1 19 19 GLU N N 15 123.148 0.1 . 1 . . . . . . . . . 5519 1 49 . 1 1 20 20 HIS H H 1 9.092 0.05 . 1 . . . . . . . . . 5519 1 50 . 1 1 20 20 HIS C C 13 174.29 0.1 . 1 . . . . . . . . . 5519 1 51 . 1 1 20 20 HIS N N 15 127.04 0.1 . 1 . . . . . . . . . 5519 1 52 . 1 1 21 21 ARG H H 1 8.678 0.05 . 1 . . . . . . . . . 5519 1 53 . 1 1 21 21 ARG N N 15 129.166 0.1 . 1 . . . . . . . . . 5519 1 54 . 1 1 22 22 PRO C C 13 176.61 0.1 . 1 . . . . . . . . . 5519 1 55 . 1 1 23 23 LEU H H 1 8.581 0.05 . 1 . . . . . . . . . 5519 1 56 . 1 1 23 23 LEU C C 13 173.77 0.1 . 1 . . . . . . . . . 5519 1 57 . 1 1 23 23 LEU N N 15 121.261 0.1 . 1 . . . . . . . . . 5519 1 58 . 1 1 24 24 CYS H H 1 8.148 0.05 . 1 . . . . . . . . . 5519 1 59 . 1 1 24 24 CYS C C 13 175.64 0.1 . 1 . . . . . . . . . 5519 1 60 . 1 1 24 24 CYS N N 15 121.642 0.1 . 1 . . . . . . . . . 5519 1 61 . 1 1 25 25 GLY H H 1 9.419 0.05 . 1 . . . . . . . . . 5519 1 62 . 1 1 25 25 GLY C C 13 174.88 0.1 . 1 . . . . . . . . . 5519 1 63 . 1 1 25 25 GLY N N 15 117.033 0.1 . 1 . . . . . . . . . 5519 1 64 . 1 1 26 26 SER H H 1 9.382 0.05 . 1 . . . . . . . . . 5519 1 65 . 1 1 26 26 SER C C 13 173.88 0.1 . 1 . . . . . . . . . 5519 1 66 . 1 1 26 26 SER N N 15 119.41 0.1 . 1 . . . . . . . . . 5519 1 67 . 1 1 27 27 ASP H H 1 8.43 0.05 . 1 . . . . . . . . . 5519 1 68 . 1 1 27 27 ASP C C 13 176.27 0.1 . 1 . . . . . . . . . 5519 1 69 . 1 1 27 27 ASP N N 15 122.632 0.1 . 1 . . . . . . . . . 5519 1 70 . 1 1 28 28 ASN H H 1 8.637 0.05 . 1 . . . . . . . . . 5519 1 71 . 1 1 28 28 ASN C C 13 173.93 0.1 . 1 . . . . . . . . . 5519 1 72 . 1 1 28 28 ASN N N 15 116.801 0.1 . 1 . . . . . . . . . 5519 1 73 . 1 1 29 29 LYS H H 1 7.865 0.05 . 1 . . . . . . . . . 5519 1 74 . 1 1 29 29 LYS C C 13 174.71 0.1 . 1 . . . . . . . . . 5519 1 75 . 1 1 29 29 LYS N N 15 120.35 0.1 . 1 . . . . . . . . . 5519 1 76 . 1 1 30 30 THR H H 1 8.236 0.05 . 1 . . . . . . . . . 5519 1 77 . 1 1 30 30 THR C C 13 174.80 0.1 . 1 . . . . . . . . . 5519 1 78 . 1 1 30 30 THR N N 15 121.918 0.1 . 1 . . . . . . . . . 5519 1 79 . 1 1 31 31 TYR H H 1 9.704 0.05 . 1 . . . . . . . . . 5519 1 80 . 1 1 31 31 TYR C C 13 177.11 0.1 . 1 . . . . . . . . . 5519 1 81 . 1 1 31 31 TYR N N 15 130.761 0.1 . 1 . . . . . . . . . 5519 1 82 . 1 1 32 32 GLY H H 1 9.156 0.05 . 1 . . . . . . . . . 5519 1 83 . 1 1 32 32 GLY C C 13 172.55 0.1 . 1 . . . . . . . . . 5519 1 84 . 1 1 32 32 GLY N N 15 110.807 0.1 . 1 . . . . . . . . . 5519 1 85 . 1 1 33 33 ASN H H 1 7.513 0.05 . 1 . . . . . . . . . 5519 1 86 . 1 1 33 33 ASN C C 13 175.76 0.1 . 1 . . . . . . . . . 5519 1 87 . 1 1 33 33 ASN N N 15 109.186 0.1 . 1 . . . . . . . . . 5519 1 88 . 1 1 34 34 LYS H H 1 8.971 0.05 . 1 . . . . . . . . . 5519 1 89 . 1 1 34 34 LYS C C 13 176.01 0.1 . 1 . . . . . . . . . 5519 1 90 . 1 1 34 34 LYS N N 15 119.953 0.1 . 1 . . . . . . . . . 5519 1 91 . 1 1 35 35 CYS H H 1 8.292 0.05 . 1 . . . . . . . . . 5519 1 92 . 1 1 35 35 CYS C C 13 175.83 0.1 . 1 . . . . . . . . . 5519 1 93 . 1 1 35 35 CYS N N 15 122.478 0.1 . 1 . . . . . . . . . 5519 1 94 . 1 1 36 36 ASN H H 1 8.329 0.05 . 1 . . . . . . . . . 5519 1 95 . 1 1 36 36 ASN C C 13 178.51 0.1 . 1 . . . . . . . . . 5519 1 96 . 1 1 36 36 ASN N N 15 119.474 0.1 . 1 . . . . . . . . . 5519 1 97 . 1 1 37 37 PHE H H 1 8.312 0.05 . 1 . . . . . . . . . 5519 1 98 . 1 1 37 37 PHE C C 13 175.66 0.1 . 1 . . . . . . . . . 5519 1 99 . 1 1 37 37 PHE N N 15 120.768 0.1 . 1 . . . . . . . . . 5519 1 100 . 1 1 38 38 CYS H H 1 9.211 0.05 . 1 . . . . . . . . . 5519 1 101 . 1 1 38 38 CYS C C 13 177.58 0.1 . 1 . . . . . . . . . 5519 1 102 . 1 1 38 38 CYS N N 15 118.428 0.1 . 1 . . . . . . . . . 5519 1 103 . 1 1 39 39 ASN H H 1 8.152 0.05 . 1 . . . . . . . . . 5519 1 104 . 1 1 39 39 ASN C C 13 177.97 0.1 . 1 . . . . . . . . . 5519 1 105 . 1 1 39 39 ASN N N 15 120.771 0.1 . 1 . . . . . . . . . 5519 1 106 . 1 1 40 40 ALA H H 1 7.245 0.05 . 1 . . . . . . . . . 5519 1 107 . 1 1 40 40 ALA C C 13 181.08 0.1 . 1 . . . . . . . . . 5519 1 108 . 1 1 40 40 ALA N N 15 125.123 0.1 . 1 . . . . . . . . . 5519 1 109 . 1 1 41 41 VAL H H 1 8.555 0.05 . 1 . . . . . . . . . 5519 1 110 . 1 1 41 41 VAL C C 13 181.40 0.1 . 1 . . . . . . . . . 5519 1 111 . 1 1 41 41 VAL N N 15 125.076 0.1 . 1 . . . . . . . . . 5519 1 112 . 1 1 42 42 VAL H H 1 8.016 0.05 . 1 . . . . . . . . . 5519 1 113 . 1 1 42 42 VAL C C 13 179.38 0.1 . 1 . . . . . . . . . 5519 1 114 . 1 1 42 42 VAL N N 15 121.387 0.1 . 1 . . . . . . . . . 5519 1 115 . 1 1 43 43 GLU H H 1 7.717 0.05 . 1 . . . . . . . . . 5519 1 116 . 1 1 43 43 GLU C C 13 177.04 0.1 . 1 . . . . . . . . . 5519 1 117 . 1 1 43 43 GLU N N 15 122.16 0.1 . 1 . . . . . . . . . 5519 1 118 . 1 1 44 44 SER H H 1 7.838 0.05 . 1 . . . . . . . . . 5519 1 119 . 1 1 44 44 SER C C 13 175.59 0.1 . 1 . . . . . . . . . 5519 1 120 . 1 1 44 44 SER N N 15 114.585 0.1 . 1 . . . . . . . . . 5519 1 121 . 1 1 45 45 ASN H H 1 8.478 0.05 . 1 . . . . . . . . . 5519 1 122 . 1 1 45 45 ASN C C 13 175.59 0.1 . 1 . . . . . . . . . 5519 1 123 . 1 1 45 45 ASN N N 15 121.981 0.1 . 1 . . . . . . . . . 5519 1 124 . 1 1 46 46 GLY H H 1 8.085 0.05 . 1 . . . . . . . . . 5519 1 125 . 1 1 46 46 GLY C C 13 175.00 0.1 . 1 . . . . . . . . . 5519 1 126 . 1 1 46 46 GLY N N 15 104.565 0.1 . 1 . . . . . . . . . 5519 1 127 . 1 1 47 47 THR H H 1 7.601 0.05 . 1 . . . . . . . . . 5519 1 128 . 1 1 47 47 THR C C 13 174.64 0.1 . 1 . . . . . . . . . 5519 1 129 . 1 1 47 47 THR N N 15 112.175 0.1 . 1 . . . . . . . . . 5519 1 130 . 1 1 48 48 LEU H H 1 7.681 0.05 . 1 . . . . . . . . . 5519 1 131 . 1 1 48 48 LEU C C 13 174.58 0.1 . 1 . . . . . . . . . 5519 1 132 . 1 1 48 48 LEU N N 15 126.258 0.1 . 1 . . . . . . . . . 5519 1 133 . 1 1 49 49 THR H H 1 8.56 0.05 . 1 . . . . . . . . . 5519 1 134 . 1 1 49 49 THR C C 13 173.34 0.1 . 1 . . . . . . . . . 5519 1 135 . 1 1 49 49 THR N N 15 117.157 0.1 . 1 . . . . . . . . . 5519 1 136 . 1 1 50 50 LEU H H 1 8.773 0.05 . 1 . . . . . . . . . 5519 1 137 . 1 1 50 50 LEU C C 13 176.54 0.1 . 1 . . . . . . . . . 5519 1 138 . 1 1 50 50 LEU N N 15 123.383 0.1 . 1 . . . . . . . . . 5519 1 139 . 1 1 51 51 SER H H 1 8.907 0.05 . 1 . . . . . . . . . 5519 1 140 . 1 1 51 51 SER C C 13 175.14 0.1 . 1 . . . . . . . . . 5519 1 141 . 1 1 51 51 SER N N 15 124.111 0.1 . 1 . . . . . . . . . 5519 1 142 . 1 1 52 52 HIS H H 1 7.274 0.05 . 1 . . . . . . . . . 5519 1 143 . 1 1 52 52 HIS C C 13 173.13 0.1 . 1 . . . . . . . . . 5519 1 144 . 1 1 52 52 HIS N N 15 109.137 0.1 . 1 . . . . . . . . . 5519 1 145 . 1 1 53 53 PHE H H 1 9.123 0.05 . 1 . . . . . . . . . 5519 1 146 . 1 1 53 53 PHE C C 13 178.11 0.1 . 1 . . . . . . . . . 5519 1 147 . 1 1 53 53 PHE N N 15 121.204 0.1 . 1 . . . . . . . . . 5519 1 148 . 1 1 54 54 GLY H H 1 8.276 0.05 . 1 . . . . . . . . . 5519 1 149 . 1 1 54 54 GLY C C 13 170.56 0.1 . 1 . . . . . . . . . 5519 1 150 . 1 1 54 54 GLY N N 15 115.508 0.1 . 1 . . . . . . . . . 5519 1 151 . 1 1 55 55 LYS H H 1 7.98 0.05 . 1 . . . . . . . . . 5519 1 152 . 1 1 55 55 LYS C C 13 177.65 0.1 . 1 . . . . . . . . . 5519 1 153 . 1 1 55 55 LYS N N 15 114.461 0.1 . 1 . . . . . . . . . 5519 1 154 . 1 1 56 56 CYS H H 1 8.267 0.05 . 1 . . . . . . . . . 5519 1 155 . 1 1 56 56 CYS N N 15 125.67 0.1 . 1 . . . . . . . . . 5519 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_NOE_500 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE_500 _Heteronucl_NOE_list.Entry_ID 5519 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $condition_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val . _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 '1H,15N NOE' 1 $Sample_1 . 5519 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 3 3 ALA N N 15 . 1 1 3 3 ALA H H 1 -1.8 0.05 . . . . . . . . . . 5519 1 2 . 1 1 4 4 VAL N N 15 . 1 1 4 4 VAL H H 1 -0.3 0.11 . . . . . . . . . . 5519 1 3 . 1 1 5 5 SER N N 15 . 1 1 5 5 SER H H 1 -0.0 0.15 . . . . . . . . . . 5519 1 4 . 1 1 6 6 VAL N N 15 . 1 1 6 6 VAL H H 1 0.25 0.07 . . . . . . . . . . 5519 1 5 . 1 1 7 7 ASP N N 15 . 1 1 7 7 ASP H H 1 0.69 0.048 . . . . . . . . . . 5519 1 6 . 1 1 8 8 CYS N N 15 . 1 1 8 8 CYS H H 1 0.62 0.044 . . . . . . . . . . 5519 1 7 . 1 1 9 9 SER N N 15 . 1 1 9 9 SER H H 1 0.61 0.042 . . . . . . . . . . 5519 1 8 . 1 1 10 10 GLU N N 15 . 1 1 10 10 GLU H H 1 0.65 0.046 . . . . . . . . . . 5519 1 9 . 1 1 11 11 TYR N N 15 . 1 1 11 11 TYR H H 1 0.53 0.037 . . . . . . . . . . 5519 1 10 . 1 1 13 13 LYS N N 15 . 1 1 13 13 LYS H H 1 0.60 0.042 . . . . . . . . . . 5519 1 11 . 1 1 15 15 ALA N N 15 . 1 1 15 15 ALA H H 1 0.47 0.133 . . . . . . . . . . 5519 1 12 . 1 1 16 16 CYS N N 15 . 1 1 16 16 CYS H H 1 0.56 0.059 . . . . . . . . . . 5519 1 13 . 1 1 17 17 THR N N 15 . 1 1 17 17 THR H H 1 0.64 0.065 . . . . . . . . . . 5519 1 14 . 1 1 18 18 LEU N N 15 . 1 1 18 18 LEU H H 1 0.52 0.036 . . . . . . . . . . 5519 1 15 . 1 1 19 19 GLU N N 15 . 1 1 19 19 GLU H H 1 0.52 0.036 . . . . . . . . . . 5519 1 16 . 1 1 20 20 HIS N N 15 . 1 1 20 20 HIS H H 1 0.58 0.040 . . . . . . . . . . 5519 1 17 . 1 1 21 21 ARG N N 15 . 1 1 21 21 ARG H H 1 0.53 0.057 . . . . . . . . . . 5519 1 18 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.69 0.048 . . . . . . . . . . 5519 1 19 . 1 1 24 24 CYS N N 15 . 1 1 24 24 CYS H H 1 0.56 0.039 . . . . . . . . . . 5519 1 20 . 1 1 25 25 GLY N N 15 . 1 1 25 25 GLY H H 1 0.66 0.046 . . . . . . . . . . 5519 1 21 . 1 1 26 26 SER N N 15 . 1 1 26 26 SER H H 1 0.64 0.045 . . . . . . . . . . 5519 1 22 . 1 1 27 27 ASP N N 15 . 1 1 27 27 ASP H H 1 0.67 0.047 . . . . . . . . . . 5519 1 23 . 1 1 28 28 ASN N N 15 . 1 1 28 28 ASN H H 1 0.54 0.034 . . . . . . . . . . 5519 1 24 . 1 1 29 29 LYS N N 15 . 1 1 29 29 LYS H H 1 0.60 0.042 . . . . . . . . . . 5519 1 25 . 1 1 30 30 THR N N 15 . 1 1 30 30 THR H H 1 0.53 0.037 . . . . . . . . . . 5519 1 26 . 1 1 31 31 TYR N N 15 . 1 1 31 31 TYR H H 1 0.65 0.046 . . . . . . . . . . 5519 1 27 . 1 1 32 32 GLY N N 15 . 1 1 32 32 GLY H H 1 0.65 0.045 . . . . . . . . . . 5519 1 28 . 1 1 33 33 ASN N N 15 . 1 1 33 33 ASN H H 1 0.50 0.035 . . . . . . . . . . 5519 1 29 . 1 1 34 34 LYS N N 15 . 1 1 34 34 LYS H H 1 0.69 0.048 . . . . . . . . . . 5519 1 30 . 1 1 35 35 CYS N N 15 . 1 1 35 35 CYS H H 1 0.55 0.038 . . . . . . . . . . 5519 1 31 . 1 1 36 36 ASN N N 15 . 1 1 36 36 ASN H H 1 0.59 0.041 . . . . . . . . . . 5519 1 32 . 1 1 37 37 PHE N N 15 . 1 1 37 37 PHE H H 1 0.50 0.035 . . . . . . . . . . 5519 1 33 . 1 1 38 38 CYS N N 15 . 1 1 38 38 CYS H H 1 0.56 0.039 . . . . . . . . . . 5519 1 34 . 1 1 39 39 ASN N N 15 . 1 1 39 39 ASN H H 1 0.56 0.039 . . . . . . . . . . 5519 1 35 . 1 1 40 40 ALA N N 15 . 1 1 40 40 ALA H H 1 0.62 0.044 . . . . . . . . . . 5519 1 36 . 1 1 41 41 VAL N N 15 . 1 1 41 41 VAL H H 1 0.58 0.040 . . . . . . . . . . 5519 1 37 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 0.67 0.047 . . . . . . . . . . 5519 1 38 . 1 1 43 43 GLU N N 15 . 1 1 43 43 GLU H H 1 0.62 0.043 . . . . . . . . . . 5519 1 39 . 1 1 44 44 SER N N 15 . 1 1 44 44 SER H H 1 0.54 0.031 . . . . . . . . . . 5519 1 40 . 1 1 45 45 ASN N N 15 . 1 1 45 45 ASN H H 1 0.60 0.042 . . . . . . . . . . 5519 1 41 . 1 1 46 46 GLY N N 15 . 1 1 46 46 GLY H H 1 0.63 0.044 . . . . . . . . . . 5519 1 42 . 1 1 47 47 THR N N 15 . 1 1 47 47 THR H H 1 0.58 0.041 . . . . . . . . . . 5519 1 43 . 1 1 48 48 LEU N N 15 . 1 1 48 48 LEU H H 1 0.63 0.044 . . . . . . . . . . 5519 1 44 . 1 1 49 49 THR N N 15 . 1 1 49 49 THR H H 1 0.59 0.041 . . . . . . . . . . 5519 1 45 . 1 1 50 50 LEU N N 15 . 1 1 50 50 LEU H H 1 0.56 0.039 . . . . . . . . . . 5519 1 46 . 1 1 51 51 SER N N 15 . 1 1 51 51 SER H H 1 0.70 0.049 . . . . . . . . . . 5519 1 47 . 1 1 52 52 HIS N N 15 . 1 1 52 52 HIS H H 1 0.62 0.043 . . . . . . . . . . 5519 1 48 . 1 1 53 53 PHE N N 15 . 1 1 53 53 PHE H H 1 0.60 0.042 . . . . . . . . . . 5519 1 49 . 1 1 54 54 GLY N N 15 . 1 1 54 54 GLY H H 1 0.60 0.042 . . . . . . . . . . 5519 1 50 . 1 1 55 55 LYS N N 15 . 1 1 55 55 LYS H H 1 0.56 0.039 . . . . . . . . . . 5519 1 51 . 1 1 56 56 CYS N N 15 . 1 1 56 56 CYS H H 1 0.52 0.036 . . . . . . . . . . 5519 1 stop_ save_ save_heteronuclear_NOE_600 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE_600 _Heteronucl_NOE_list.Entry_ID 5519 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $condition_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val . _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 '1H,15N NOE' 1 $Sample_1 . 5519 2 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 ALA N N 15 . 1 1 2 2 ALA H H 1 -10.0 0.30 . . . . . . . . . . 5519 2 2 . 1 1 3 3 ALA N N 15 . 1 1 3 3 ALA H H 1 -1.3 0.03 . . . . . . . . . . 5519 2 3 . 1 1 4 4 VAL N N 15 . 1 1 4 4 VAL H H 1 -0.1 0.15 . . . . . . . . . . 5519 2 4 . 1 1 5 5 SER N N 15 . 1 1 5 5 SER H H 1 0.19 0.23 . . . . . . . . . . 5519 2 5 . 1 1 6 6 VAL N N 15 . 1 1 6 6 VAL H H 1 0.42 0.090 . . . . . . . . . . 5519 2 6 . 1 1 7 7 ASP N N 15 . 1 1 7 7 ASP H H 1 0.72 0.050 . . . . . . . . . . 5519 2 7 . 1 1 8 8 CYS N N 15 . 1 1 8 8 CYS H H 1 0.72 0.050 . . . . . . . . . . 5519 2 8 . 1 1 9 9 SER N N 15 . 1 1 9 9 SER H H 1 0.72 0.050 . . . . . . . . . . 5519 2 9 . 1 1 10 10 GLU N N 15 . 1 1 10 10 GLU H H 1 0.74 0.052 . . . . . . . . . . 5519 2 10 . 1 1 11 11 TYR N N 15 . 1 1 11 11 TYR H H 1 0.73 0.051 . . . . . . . . . . 5519 2 11 . 1 1 13 13 LYS N N 15 . 1 1 13 13 LYS H H 1 0.62 0.043 . . . . . . . . . . 5519 2 12 . 1 1 15 15 ALA N N 15 . 1 1 15 15 ALA H H 1 0.65 0.152 . . . . . . . . . . 5519 2 13 . 1 1 16 16 CYS N N 15 . 1 1 16 16 CYS H H 1 0.71 0.070 . . . . . . . . . . 5519 2 14 . 1 1 17 17 THR N N 15 . 1 1 17 17 THR H H 1 0.69 0.068 . . . . . . . . . . 5519 2 15 . 1 1 18 18 LEU N N 15 . 1 1 18 18 LEU H H 1 0.65 0.045 . . . . . . . . . . 5519 2 16 . 1 1 19 19 GLU N N 15 . 1 1 19 19 GLU H H 1 0.68 0.047 . . . . . . . . . . 5519 2 17 . 1 1 20 20 HIS N N 15 . 1 1 20 20 HIS H H 1 0.69 0.048 . . . . . . . . . . 5519 2 18 . 1 1 21 21 ARG N N 15 . 1 1 21 21 ARG H H 1 0.56 0.052 . . . . . . . . . . 5519 2 19 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.71 0.049 . . . . . . . . . . 5519 2 20 . 1 1 24 24 CYS N N 15 . 1 1 24 24 CYS H H 1 0.82 0.057 . . . . . . . . . . 5519 2 21 . 1 1 25 25 GLY N N 15 . 1 1 25 25 GLY H H 1 0.81 0.057 . . . . . . . . . . 5519 2 22 . 1 1 26 26 SER N N 15 . 1 1 26 26 SER H H 1 0.81 0.056 . . . . . . . . . . 5519 2 23 . 1 1 27 27 ASP N N 15 . 1 1 27 27 ASP H H 1 0.73 0.051 . . . . . . . . . . 5519 2 24 . 1 1 28 28 ASN N N 15 . 1 1 28 28 ASN H H 1 0.68 0.054 . . . . . . . . . . 5519 2 25 . 1 1 29 29 LYS N N 15 . 1 1 29 29 LYS H H 1 0.80 0.056 . . . . . . . . . . 5519 2 26 . 1 1 30 30 THR N N 15 . 1 1 30 30 THR H H 1 0.74 0.051 . . . . . . . . . . 5519 2 27 . 1 1 31 31 TYR N N 15 . 1 1 31 31 TYR H H 1 0.71 0.049 . . . . . . . . . . 5519 2 28 . 1 1 32 32 GLY N N 15 . 1 1 32 32 GLY H H 1 0.70 0.049 . . . . . . . . . . 5519 2 29 . 1 1 33 33 ASN N N 15 . 1 1 33 33 ASN H H 1 0.81 0.057 . . . . . . . . . . 5519 2 30 . 1 1 34 34 LYS N N 15 . 1 1 34 34 LYS H H 1 0.75 0.052 . . . . . . . . . . 5519 2 31 . 1 1 35 35 CYS N N 15 . 1 1 35 35 CYS H H 1 0.77 0.054 . . . . . . . . . . 5519 2 32 . 1 1 36 36 ASN N N 15 . 1 1 36 36 ASN H H 1 0.73 0.051 . . . . . . . . . . 5519 2 33 . 1 1 37 37 PHE N N 15 . 1 1 37 37 PHE H H 1 0.75 0.052 . . . . . . . . . . 5519 2 34 . 1 1 38 38 CYS N N 15 . 1 1 38 38 CYS H H 1 0.76 0.053 . . . . . . . . . . 5519 2 35 . 1 1 39 39 ASN N N 15 . 1 1 39 39 ASN H H 1 0.69 0.048 . . . . . . . . . . 5519 2 36 . 1 1 40 40 ALA N N 15 . 1 1 40 40 ALA H H 1 0.77 0.054 . . . . . . . . . . 5519 2 37 . 1 1 41 41 VAL N N 15 . 1 1 41 41 VAL H H 1 0.79 0.055 . . . . . . . . . . 5519 2 38 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 0.62 0.044 . . . . . . . . . . 5519 2 39 . 1 1 43 43 GLU N N 15 . 1 1 43 43 GLU H H 1 0.84 0.059 . . . . . . . . . . 5519 2 40 . 1 1 44 44 SER N N 15 . 1 1 44 44 SER H H 1 0.70 0.062 . . . . . . . . . . 5519 2 41 . 1 1 45 45 ASN N N 15 . 1 1 45 45 ASN H H 1 0.72 0.060 . . . . . . . . . . 5519 2 42 . 1 1 46 46 GLY N N 15 . 1 1 46 46 GLY H H 1 0.64 0.045 . . . . . . . . . . 5519 2 43 . 1 1 47 47 THR N N 15 . 1 1 47 47 THR H H 1 0.68 0.047 . . . . . . . . . . 5519 2 44 . 1 1 48 48 LEU N N 15 . 1 1 48 48 LEU H H 1 0.64 0.045 . . . . . . . . . . 5519 2 45 . 1 1 49 49 THR N N 15 . 1 1 49 49 THR H H 1 0.71 0.049 . . . . . . . . . . 5519 2 46 . 1 1 50 50 LEU N N 15 . 1 1 50 50 LEU H H 1 0.72 0.050 . . . . . . . . . . 5519 2 47 . 1 1 51 51 SER N N 15 . 1 1 51 51 SER H H 1 0.73 0.051 . . . . . . . . . . 5519 2 48 . 1 1 52 52 HIS N N 15 . 1 1 52 52 HIS H H 1 0.70 0.058 . . . . . . . . . . 5519 2 49 . 1 1 53 53 PHE N N 15 . 1 1 53 53 PHE H H 1 0.80 0.057 . . . . . . . . . . 5519 2 50 . 1 1 54 54 GLY N N 15 . 1 1 54 54 GLY H H 1 0.78 0.054 . . . . . . . . . . 5519 2 51 . 1 1 55 55 LYS N N 15 . 1 1 55 55 LYS H H 1 0.65 0.045 . . . . . . . . . . 5519 2 52 . 1 1 56 56 CYS N N 15 . 1 1 56 56 CYS H H 1 0.79 0.055 . . . . . . . . . . 5519 2 stop_ save_ save_heteronuclear_NOE_750 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE_750 _Heteronucl_NOE_list.Entry_ID 5519 _Heteronucl_NOE_list.ID 3 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $condition_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 750 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val . _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 '1H,15N NOE' 1 $Sample_1 . 5519 3 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 3 3 ALA N N 15 . 1 1 3 3 ALA H H 1 -0.5 0.01 . . . . . . . . . . 5519 3 2 . 1 1 4 4 VAL N N 15 . 1 1 4 4 VAL H H 1 0.0 0.15 . . . . . . . . . . 5519 3 3 . 1 1 5 5 SER N N 15 . 1 1 5 5 SER H H 1 0.53 0.237 . . . . . . . . . . 5519 3 4 . 1 1 6 6 VAL N N 15 . 1 1 6 6 VAL H H 1 0.63 0.094 . . . . . . . . . . 5519 3 5 . 1 1 7 7 ASP N N 15 . 1 1 7 7 ASP H H 1 0.80 0.057 . . . . . . . . . . 5519 3 6 . 1 1 8 8 CYS N N 15 . 1 1 8 8 CYS H H 1 0.75 0.052 . . . . . . . . . . 5519 3 7 . 1 1 9 9 SER N N 15 . 1 1 9 9 SER H H 1 0.78 0.055 . . . . . . . . . . 5519 3 8 . 1 1 10 10 GLU N N 15 . 1 1 10 10 GLU H H 1 0.80 0.056 . . . . . . . . . . 5519 3 9 . 1 1 11 11 TYR N N 15 . 1 1 11 11 TYR H H 1 0.75 0.052 . . . . . . . . . . 5519 3 10 . 1 1 13 13 LYS N N 15 . 1 1 13 13 LYS H H 1 0.82 0.057 . . . . . . . . . . 5519 3 11 . 1 1 15 15 ALA N N 15 . 1 1 15 15 ALA H H 1 0.78 0.154 . . . . . . . . . . 5519 3 12 . 1 1 16 16 CYS N N 15 . 1 1 16 16 CYS H H 1 0.77 0.074 . . . . . . . . . . 5519 3 13 . 1 1 17 17 THR N N 15 . 1 1 17 17 THR H H 1 0.76 0.073 . . . . . . . . . . 5519 3 14 . 1 1 18 18 LEU N N 15 . 1 1 18 18 LEU H H 1 0.74 0.052 . . . . . . . . . . 5519 3 15 . 1 1 19 19 GLU N N 15 . 1 1 19 19 GLU H H 1 0.70 0.049 . . . . . . . . . . 5519 3 16 . 1 1 20 20 HIS N N 15 . 1 1 20 20 HIS H H 1 0.78 0.055 . . . . . . . . . . 5519 3 17 . 1 1 21 21 ARG N N 15 . 1 1 21 21 ARG H H 1 0.75 0.072 . . . . . . . . . . 5519 3 18 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.84 0.059 . . . . . . . . . . 5519 3 19 . 1 1 24 24 CYS N N 15 . 1 1 24 24 CYS H H 1 0.79 0.055 . . . . . . . . . . 5519 3 20 . 1 1 25 25 GLY N N 15 . 1 1 25 25 GLY H H 1 0.78 0.055 . . . . . . . . . . 5519 3 21 . 1 1 26 26 SER N N 15 . 1 1 26 26 SER H H 1 0.84 0.059 . . . . . . . . . . 5519 3 22 . 1 1 27 27 ASP N N 15 . 1 1 27 27 ASP H H 1 0.81 0.057 . . . . . . . . . . 5519 3 23 . 1 1 28 28 ASN N N 15 . 1 1 28 28 ASN H H 1 0.76 0.052 . . . . . . . . . . 5519 3 24 . 1 1 29 29 LYS N N 15 . 1 1 29 29 LYS H H 1 0.79 0.055 . . . . . . . . . . 5519 3 25 . 1 1 30 30 THR N N 15 . 1 1 30 30 THR H H 1 0.80 0.056 . . . . . . . . . . 5519 3 26 . 1 1 31 31 TYR N N 15 . 1 1 31 31 TYR H H 1 0.79 0.055 . . . . . . . . . . 5519 3 27 . 1 1 32 32 GLY N N 15 . 1 1 32 32 GLY H H 1 0.77 0.054 . . . . . . . . . . 5519 3 28 . 1 1 33 33 ASN N N 15 . 1 1 33 33 ASN H H 1 0.79 0.055 . . . . . . . . . . 5519 3 29 . 1 1 34 34 LYS N N 15 . 1 1 34 34 LYS H H 1 0.80 0.056 . . . . . . . . . . 5519 3 30 . 1 1 35 35 CYS N N 15 . 1 1 35 35 CYS H H 1 0.78 0.054 . . . . . . . . . . 5519 3 31 . 1 1 36 36 ASN N N 15 . 1 1 36 36 ASN H H 1 0.86 0.060 . . . . . . . . . . 5519 3 32 . 1 1 37 37 PHE N N 15 . 1 1 37 37 PHE H H 1 0.83 0.058 . . . . . . . . . . 5519 3 33 . 1 1 38 38 CYS N N 15 . 1 1 38 38 CYS H H 1 0.86 0.060 . . . . . . . . . . 5519 3 34 . 1 1 39 39 ASN N N 15 . 1 1 39 39 ASN H H 1 0.81 0.057 . . . . . . . . . . 5519 3 35 . 1 1 40 40 ALA N N 15 . 1 1 40 40 ALA H H 1 0.79 0.055 . . . . . . . . . . 5519 3 36 . 1 1 41 41 VAL N N 15 . 1 1 41 41 VAL H H 1 0.81 0.057 . . . . . . . . . . 5519 3 37 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 0.90 0.063 . . . . . . . . . . 5519 3 38 . 1 1 43 43 GLU N N 15 . 1 1 43 43 GLU H H 1 0.88 0.062 . . . . . . . . . . 5519 3 39 . 1 1 44 44 SER N N 15 . 1 1 44 44 SER H H 1 0.76 0.053 . . . . . . . . . . 5519 3 40 . 1 1 45 45 ASN N N 15 . 1 1 45 45 ASN H H 1 0.83 0.058 . . . . . . . . . . 5519 3 41 . 1 1 46 46 GLY N N 15 . 1 1 46 46 GLY H H 1 0.71 0.050 . . . . . . . . . . 5519 3 42 . 1 1 47 47 THR N N 15 . 1 1 47 47 THR H H 1 0.73 0.051 . . . . . . . . . . 5519 3 43 . 1 1 48 48 LEU N N 15 . 1 1 48 48 LEU H H 1 0.77 0.054 . . . . . . . . . . 5519 3 44 . 1 1 49 49 THR N N 15 . 1 1 49 49 THR H H 1 0.80 0.056 . . . . . . . . . . 5519 3 45 . 1 1 50 50 LEU N N 15 . 1 1 50 50 LEU H H 1 0.79 0.055 . . . . . . . . . . 5519 3 46 . 1 1 51 51 SER N N 15 . 1 1 51 51 SER H H 1 0.72 0.050 . . . . . . . . . . 5519 3 47 . 1 1 52 52 HIS N N 15 . 1 1 52 52 HIS H H 1 0.73 0.051 . . . . . . . . . . 5519 3 48 . 1 1 53 53 PHE N N 15 . 1 1 53 53 PHE H H 1 0.82 0.057 . . . . . . . . . . 5519 3 49 . 1 1 54 54 GLY N N 15 . 1 1 54 54 GLY H H 1 0.85 0.059 . . . . . . . . . . 5519 3 50 . 1 1 55 55 LYS N N 15 . 1 1 55 55 LYS H H 1 0.79 0.055 . . . . . . . . . . 5519 3 51 . 1 1 56 56 CYS N N 15 . 1 1 56 56 CYS H H 1 0.83 0.058 . . . . . . . . . . 5519 3 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_T1_relaxation_500 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_relaxation_500 _Heteronucl_T1_list.Entry_ID 5519 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $condition_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _Heteronucl_T1_list.T1_coherence_type Nz _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 '15N T1' 1 $Sample_1 . 5519 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 3 3 ALA N N 15 0.909 0.063 . . . . . 5519 1 2 . 1 1 4 4 VAL N N 15 0.671 0.049 . . . . . 5519 1 3 . 1 1 5 5 SER N N 15 0.510 0.046 . . . . . 5519 1 4 . 1 1 6 6 VAL N N 15 0.446 0.031 . . . . . 5519 1 5 . 1 1 8 8 CYS N N 15 0.408 0.028 . . . . . 5519 1 6 . 1 1 9 9 SER N N 15 0.361 0.026 . . . . . 5519 1 7 . 1 1 10 10 GLU N N 15 0.353 0.024 . . . . . 5519 1 8 . 1 1 11 11 TYR N N 15 0.425 0.029 . . . . . 5519 1 9 . 1 1 13 13 LYS N N 15 0.392 0.027 . . . . . 5519 1 10 . 1 1 15 15 ALA N N 15 0.446 0.031 . . . . . 5519 1 11 . 1 1 16 16 CYS N N 15 0.425 0.029 . . . . . 5519 1 12 . 1 1 17 17 THR N N 15 0.363 0.025 . . . . . 5519 1 13 . 1 1 18 18 LEU N N 15 0.4 0.028 . . . . . 5519 1 14 . 1 1 19 19 GLU N N 15 0.416 0.029 . . . . . 5519 1 15 . 1 1 20 20 HIS N N 15 0.406 0.029 . . . . . 5519 1 16 . 1 1 21 21 ARG N N 15 0.381 0.027 . . . . . 5519 1 17 . 1 1 23 23 LEU N N 15 0.364 0.025 . . . . . 5519 1 18 . 1 1 24 24 CYS N N 15 0.384 0.026 . . . . . 5519 1 19 . 1 1 25 25 GLY N N 15 0.337 0.023 . . . . . 5519 1 20 . 1 1 26 26 SER N N 15 0.357 0.025 . . . . . 5519 1 21 . 1 1 27 27 ASP N N 15 0.338 0.023 . . . . . 5519 1 22 . 1 1 28 28 ASN N N 15 0.347 0.027 . . . . . 5519 1 23 . 1 1 29 29 LYS N N 15 0.359 0.025 . . . . . 5519 1 24 . 1 1 30 30 THR N N 15 0.373 0.026 . . . . . 5519 1 25 . 1 1 31 31 TYR N N 15 0.374 0.026 . . . . . 5519 1 26 . 1 1 32 32 GLY N N 15 0.355 0.024 . . . . . 5519 1 27 . 1 1 33 33 ASN N N 15 0.352 0.034 . . . . . 5519 1 28 . 1 1 34 34 LYS N N 15 0.320 0.024 . . . . . 5519 1 29 . 1 1 35 35 CYS N N 15 0.352 0.024 . . . . . 5519 1 30 . 1 1 36 36 ASN N N 15 0.330 0.023 . . . . . 5519 1 31 . 1 1 37 37 PHE N N 15 0.369 0.025 . . . . . 5519 1 32 . 1 1 38 38 CYS N N 15 0.354 0.024 . . . . . 5519 1 33 . 1 1 39 39 ASN N N 15 0.367 0.025 . . . . . 5519 1 34 . 1 1 40 40 ALA N N 15 0.344 0.024 . . . . . 5519 1 35 . 1 1 41 41 VAL N N 15 0.321 0.030 . . . . . 5519 1 36 . 1 1 42 42 VAL N N 15 0.333 0.029 . . . . . 5519 1 37 . 1 1 43 43 GLU N N 15 0.367 0.025 . . . . . 5519 1 38 . 1 1 44 44 SER N N 15 0.409 0.028 . . . . . 5519 1 39 . 1 1 45 45 ASN N N 15 0.357 0.025 . . . . . 5519 1 40 . 1 1 46 46 GLY N N 15 0.396 0.044 . . . . . 5519 1 41 . 1 1 47 47 THR N N 15 0.403 0.028 . . . . . 5519 1 42 . 1 1 48 48 LEU N N 15 0.398 0.027 . . . . . 5519 1 43 . 1 1 49 49 THR N N 15 0.366 0.025 . . . . . 5519 1 44 . 1 1 50 50 LEU N N 15 0.383 0.026 . . . . . 5519 1 45 . 1 1 51 51 SER N N 15 0.355 0.024 . . . . . 5519 1 46 . 1 1 52 52 HIS N N 15 0.370 0.025 . . . . . 5519 1 47 . 1 1 53 53 PHE N N 15 0.359 0.027 . . . . . 5519 1 48 . 1 1 54 54 GLY N N 15 0.354 0.024 . . . . . 5519 1 49 . 1 1 55 55 LYS N N 15 0.403 0.030 . . . . . 5519 1 50 . 1 1 56 56 CYS N N 15 0.344 0.024 . . . . . 5519 1 stop_ save_ save_T1_relaxation_600 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_relaxation_600 _Heteronucl_T1_list.Entry_ID 5519 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $condition_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _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 '15N T1' 1 $Sample_1 . 5519 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 3 3 ALA N N 15 0.925 0.064 . . . . . 5519 2 2 . 1 1 4 4 VAL N N 15 0.763 0.053 . . . . . 5519 2 3 . 1 1 5 5 SER N N 15 0.574 0.050 . . . . . 5519 2 4 . 1 1 6 6 VAL N N 15 0.537 0.052 . . . . . 5519 2 5 . 1 1 7 7 ASP N N 15 0.476 0.033 . . . . . 5519 2 6 . 1 1 8 8 CYS N N 15 0.454 0.031 . . . . . 5519 2 7 . 1 1 9 9 SER N N 15 0.444 0.031 . . . . . 5519 2 8 . 1 1 10 10 GLU N N 15 0.446 0.031 . . . . . 5519 2 9 . 1 1 11 11 TYR N N 15 0.495 0.034 . . . . . 5519 2 10 . 1 1 13 13 LYS N N 15 0.450 0.031 . . . . . 5519 2 11 . 1 1 15 15 ALA N N 15 0.518 0.036 . . . . . 5519 2 12 . 1 1 16 16 CYS N N 15 0.512 0.035 . . . . . 5519 2 13 . 1 1 17 17 THR N N 15 0.458 0.031 . . . . . 5519 2 14 . 1 1 18 18 LEU N N 15 0.444 0.031 . . . . . 5519 2 15 . 1 1 19 19 GLU N N 15 0.469 0.032 . . . . . 5519 2 16 . 1 1 20 20 HIS N N 15 0.456 0.031 . . . . . 5519 2 17 . 1 1 21 21 ARG N N 15 0.462 0.032 . . . . . 5519 2 18 . 1 1 23 23 LEU N N 15 0.444 0.031 . . . . . 5519 2 19 . 1 1 24 24 CYS N N 15 0.458 0.032 . . . . . 5519 2 20 . 1 1 25 25 GLY N N 15 0.423 0.029 . . . . . 5519 2 21 . 1 1 26 26 SER N N 15 0.421 0.029 . . . . . 5519 2 22 . 1 1 27 27 ASP N N 15 0.404 0.028 . . . . . 5519 2 23 . 1 1 28 28 ASN N N 15 0.416 0.029 . . . . . 5519 2 24 . 1 1 29 29 LYS N N 15 0.432 0.030 . . . . . 5519 2 25 . 1 1 30 30 THR N N 15 0.462 0.032 . . . . . 5519 2 26 . 1 1 31 31 TYR N N 15 0.450 0.031 . . . . . 5519 2 27 . 1 1 32 32 GLY N N 15 0.411 0.028 . . . . . 5519 2 28 . 1 1 33 33 ASN N N 15 0.432 0.030 . . . . . 5519 2 29 . 1 1 34 34 LYS N N 15 0.414 0.028 . . . . . 5519 2 30 . 1 1 35 35 CYS N N 15 0.431 0.030 . . . . . 5519 2 31 . 1 1 36 36 ASN N N 15 0.414 0.028 . . . . . 5519 2 32 . 1 1 37 37 PHE N N 15 0.393 0.027 . . . . . 5519 2 33 . 1 1 38 38 CYS N N 15 0.454 0.039 . . . . . 5519 2 34 . 1 1 39 39 ASN N N 15 0.425 0.029 . . . . . 5519 2 35 . 1 1 40 40 ALA N N 15 0.429 0.030 . . . . . 5519 2 36 . 1 1 41 41 VAL N N 15 0.432 0.030 . . . . . 5519 2 37 . 1 1 42 42 VAL N N 15 0.427 0.029 . . . . . 5519 2 38 . 1 1 43 43 GLU N N 15 0.442 0.030 . . . . . 5519 2 39 . 1 1 44 44 SER N N 15 0.462 0.032 . . . . . 5519 2 40 . 1 1 45 45 ASN N N 15 0.408 0.028 . . . . . 5519 2 41 . 1 1 46 46 GLY N N 15 0.483 0.033 . . . . . 5519 2 42 . 1 1 47 47 THR N N 15 0.476 0.033 . . . . . 5519 2 43 . 1 1 48 48 LEU N N 15 0.478 0.033 . . . . . 5519 2 44 . 1 1 49 49 THR N N 15 0.409 0.028 . . . . . 5519 2 45 . 1 1 50 50 LEU N N 15 0.450 0.031 . . . . . 5519 2 46 . 1 1 51 51 SER N N 15 0.458 0.031 . . . . . 5519 2 47 . 1 1 52 52 HIS N N 15 0.446 0.031 . . . . . 5519 2 48 . 1 1 53 53 PHE N N 15 0.413 0.028 . . . . . 5519 2 49 . 1 1 54 54 GLY N N 15 0.429 0.030 . . . . . 5519 2 50 . 1 1 55 55 LYS N N 15 0.456 0.031 . . . . . 5519 2 51 . 1 1 56 56 CYS N N 15 0.425 0.029 . . . . . 5519 2 stop_ save_ save_T1_relaxation_750 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_relaxation_750 _Heteronucl_T1_list.Entry_ID 5519 _Heteronucl_T1_list.ID 3 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $condition_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 750 _Heteronucl_T1_list.T1_coherence_type Nz _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 '15N T1' 1 $Sample_1 . 5519 3 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 3 3 ALA N N 15 0.869 0.069 . . . . . 5519 3 2 . 1 1 4 4 VAL N N 15 0.781 0.054 . . . . . 5519 3 3 . 1 1 5 5 SER N N 15 0.595 0.041 . . . . . 5519 3 4 . 1 1 6 6 VAL N N 15 0.609 0.060 . . . . . 5519 3 5 . 1 1 7 7 ASP N N 15 0.523 0.048 . . . . . 5519 3 6 . 1 1 8 8 CYS N N 15 0.549 0.038 . . . . . 5519 3 7 . 1 1 9 9 SER N N 15 0.483 0.033 . . . . . 5519 3 8 . 1 1 10 10 GLU N N 15 0.526 0.036 . . . . . 5519 3 9 . 1 1 11 11 TYR N N 15 0.578 0.040 . . . . . 5519 3 10 . 1 1 13 13 LYS N N 15 0.564 0.039 . . . . . 5519 3 11 . 1 1 15 15 ALA N N 15 0.606 0.042 . . . . . 5519 3 12 . 1 1 16 16 CYS N N 15 0.571 0.039 . . . . . 5519 3 13 . 1 1 17 17 THR N N 15 0.510 0.035 . . . . . 5519 3 14 . 1 1 18 18 LEU N N 15 0.552 0.050 . . . . . 5519 3 15 . 1 1 19 19 GLU N N 15 0.558 0.048 . . . . . 5519 3 16 . 1 1 20 20 HIS N N 15 0.495 0.097 . . . . . 5519 3 17 . 1 1 21 21 ARG N N 15 0.549 0.109 . . . . . 5519 3 18 . 1 1 23 23 LEU N N 15 0.546 0.038 . . . . . 5519 3 19 . 1 1 24 24 CYS N N 15 0.531 0.037 . . . . . 5519 3 20 . 1 1 25 25 GLY N N 15 0.512 0.036 . . . . . 5519 3 21 . 1 1 26 26 SER N N 15 0.518 0.036 . . . . . 5519 3 22 . 1 1 27 27 ASP N N 15 0.462 0.032 . . . . . 5519 3 23 . 1 1 28 28 ASN N N 15 0.505 0.035 . . . . . 5519 3 24 . 1 1 29 29 LYS N N 15 0.537 0.037 . . . . . 5519 3 25 . 1 1 30 30 THR N N 15 0.561 0.039 . . . . . 5519 3 26 . 1 1 31 31 TYR N N 15 0.552 0.038 . . . . . 5519 3 27 . 1 1 32 32 GLY N N 15 0.518 0.036 . . . . . 5519 3 28 . 1 1 33 33 ASN N N 15 0.487 0.071 . . . . . 5519 3 29 . 1 1 34 34 LYS N N 15 0.471 0.036 . . . . . 5519 3 30 . 1 1 35 35 CYS N N 15 0.505 0.035 . . . . . 5519 3 31 . 1 1 36 36 ASN N N 15 0.490 0.034 . . . . . 5519 3 32 . 1 1 37 37 PHE N N 15 0.507 0.040 . . . . . 5519 3 33 . 1 1 38 38 CYS N N 15 0.523 0.036 . . . . . 5519 3 34 . 1 1 39 39 ASN N N 15 0.492 0.034 . . . . . 5519 3 35 . 1 1 40 40 ALA N N 15 0.490 0.048 . . . . . 5519 3 36 . 1 1 41 41 VAL N N 15 0.510 0.035 . . . . . 5519 3 37 . 1 1 42 42 VAL N N 15 0.505 0.035 . . . . . 5519 3 38 . 1 1 43 43 GLU N N 15 0.529 0.036 . . . . . 5519 3 39 . 1 1 44 44 SER N N 15 0.549 0.038 . . . . . 5519 3 40 . 1 1 45 45 ASN N N 15 0.485 0.033 . . . . . 5519 3 41 . 1 1 46 46 GLY N N 15 0.578 0.040 . . . . . 5519 3 42 . 1 1 47 47 THR N N 15 0.564 0.039 . . . . . 5519 3 43 . 1 1 48 48 LEU N N 15 0.561 0.039 . . . . . 5519 3 44 . 1 1 49 49 THR N N 15 0.510 0.035 . . . . . 5519 3 45 . 1 1 50 50 LEU N N 15 0.549 0.038 . . . . . 5519 3 46 . 1 1 51 51 SER N N 15 0.543 0.038 . . . . . 5519 3 47 . 1 1 52 52 HIS N N 15 0.537 0.043 . . . . . 5519 3 48 . 1 1 53 53 PHE N N 15 0.495 0.058 . . . . . 5519 3 49 . 1 1 54 54 GLY N N 15 0.531 0.037 . . . . . 5519 3 50 . 1 1 55 55 LYS N N 15 0.564 0.039 . . . . . 5519 3 51 . 1 1 56 56 CYS N N 15 0.518 0.036 . . . . . 5519 3 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_15N_T2_500 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode 15N_T2_500 _Heteronucl_T2_list.Entry_ID 5519 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $condition_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type Nx _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 '15N T2' 1 $Sample_1 . 5519 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 3 3 ALA N N 15 0.311 0.021 . . . . . . . 5519 1 2 . 1 1 4 4 VAL N N 15 0.364 0.038 . . . . . . . 5519 1 3 . 1 1 5 5 SER N N 15 0.25 0.036 . . . . . . . 5519 1 4 . 1 1 6 6 VAL N N 15 0.238 0.028 . . . . . . . 5519 1 5 . 1 1 7 7 ASP N N 15 0.176 0.022 . . . . . . . 5519 1 6 . 1 1 8 8 CYS N N 15 0.158 0.011 . . . . . . . 5519 1 7 . 1 1 9 9 SER N N 15 0.174 0.012 . . . . . . . 5519 1 8 . 1 1 10 10 GLU N N 15 0.128 0.009 . . . . . . . 5519 1 9 . 1 1 11 11 TYR N N 15 0.210 0.014 . . . . . . . 5519 1 10 . 1 1 13 13 LYS N N 15 0.210 0.014 . . . . . . . 5519 1 11 . 1 1 15 15 ALA N N 15 0.213 0.019 . . . . . . . 5519 1 12 . 1 1 16 16 CYS N N 15 0.207 0.015 . . . . . . . 5519 1 13 . 1 1 17 17 THR N N 15 0.16 0.011 . . . . . . . 5519 1 14 . 1 1 18 18 LEU N N 15 0.173 0.012 . . . . . . . 5519 1 15 . 1 1 19 19 GLU N N 15 0.217 0.015 . . . . . . . 5519 1 16 . 1 1 20 20 HIS N N 15 0.143 0.010 . . . . . . . 5519 1 17 . 1 1 21 21 ARG N N 15 0.195 0.018 . . . . . . . 5519 1 18 . 1 1 23 23 LEU N N 15 0.198 0.013 . . . . . . . 5519 1 19 . 1 1 24 24 CYS N N 15 0.206 0.014 . . . . . . . 5519 1 20 . 1 1 25 25 GLY N N 15 0.190 0.013 . . . . . . . 5519 1 21 . 1 1 26 26 SER N N 15 0.193 0.013 . . . . . . . 5519 1 22 . 1 1 27 27 ASP N N 15 0.190 0.013 . . . . . . . 5519 1 23 . 1 1 28 28 ASN N N 15 0.207 0.014 . . . . . . . 5519 1 24 . 1 1 29 29 LYS N N 15 0.199 0.013 . . . . . . . 5519 1 25 . 1 1 30 30 THR N N 15 0.210 0.014 . . . . . . . 5519 1 26 . 1 1 31 31 TYR N N 15 0.201 0.014 . . . . . . . 5519 1 27 . 1 1 32 32 GLY N N 15 0.183 0.012 . . . . . . . 5519 1 28 . 1 1 33 33 ASN N N 15 0.216 0.015 . . . . . . . 5519 1 29 . 1 1 34 34 LYS N N 15 0.156 0.010 . . . . . . . 5519 1 30 . 1 1 35 35 CYS N N 15 0.202 0.014 . . . . . . . 5519 1 31 . 1 1 36 36 ASN N N 15 0.201 0.014 . . . . . . . 5519 1 32 . 1 1 37 37 PHE N N 15 0.191 0.013 . . . . . . . 5519 1 33 . 1 1 38 38 CYS N N 15 0.202 0.014 . . . . . . . 5519 1 34 . 1 1 39 39 ASN N N 15 0.207 0.014 . . . . . . . 5519 1 35 . 1 1 40 40 ALA N N 15 0.207 0.014 . . . . . . . 5519 1 36 . 1 1 41 41 VAL N N 15 0.204 0.014 . . . . . . . 5519 1 37 . 1 1 42 42 VAL N N 15 0.200 0.014 . . . . . . . 5519 1 38 . 1 1 43 43 GLU N N 15 0.218 0.015 . . . . . . . 5519 1 39 . 1 1 44 44 SER N N 15 0.220 0.015 . . . . . . . 5519 1 40 . 1 1 45 45 ASN N N 15 0.174 0.012 . . . . . . . 5519 1 41 . 1 1 46 46 GLY N N 15 0.221 0.015 . . . . . . . 5519 1 42 . 1 1 47 47 THR N N 15 0.214 0.014 . . . . . . . 5519 1 43 . 1 1 48 48 LEU N N 15 0.214 0.014 . . . . . . . 5519 1 44 . 1 1 49 49 THR N N 15 0.192 0.013 . . . . . . . 5519 1 45 . 1 1 50 50 LEU N N 15 0.201 0.014 . . . . . . . 5519 1 46 . 1 1 51 51 SER N N 15 0.195 0.013 . . . . . . . 5519 1 47 . 1 1 52 52 HIS N N 15 0.187 0.013 . . . . . . . 5519 1 48 . 1 1 53 53 PHE N N 15 0.171 0.012 . . . . . . . 5519 1 49 . 1 1 54 54 GLY N N 15 0.181 0.012 . . . . . . . 5519 1 50 . 1 1 55 55 LYS N N 15 0.221 0.015 . . . . . . . 5519 1 51 . 1 1 56 56 CYS N N 15 0.193 0.013 . . . . . . . 5519 1 stop_ save_ save_15N_T2_600 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode 15N_T2_600 _Heteronucl_T2_list.Entry_ID 5519 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $condition_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nx _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 '15N T2' 1 $Sample_1 . 5519 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 3 3 ALA N N 15 0.364 0.025 . . . . . . . 5519 2 2 . 1 1 4 4 VAL N N 15 0.390 0.042 . . . . . . . 5519 2 3 . 1 1 5 5 SER N N 15 0.291 0.028 . . . . . . . 5519 2 4 . 1 1 6 6 VAL N N 15 0.263 0.025 . . . . . . . 5519 2 5 . 1 1 7 7 ASP N N 15 0.173 0.012 . . . . . . . 5519 2 6 . 1 1 8 8 CYS N N 15 0.187 0.013 . . . . . . . 5519 2 7 . 1 1 9 9 SER N N 15 0.178 0.012 . . . . . . . 5519 2 8 . 1 1 10 10 GLU N N 15 0.126 0.008 . . . . . . . 5519 2 9 . 1 1 11 11 TYR N N 15 0.194 0.013 . . . . . . . 5519 2 10 . 1 1 13 13 LYS N N 15 0.198 0.013 . . . . . . . 5519 2 11 . 1 1 15 15 ALA N N 15 0.204 0.018 . . . . . . . 5519 2 12 . 1 1 16 16 CYS N N 15 0.209 0.013 . . . . . . . 5519 2 13 . 1 1 17 17 THR N N 15 0.173 0.011 . . . . . . . 5519 2 14 . 1 1 18 18 LEU N N 15 0.177 0.012 . . . . . . . 5519 2 15 . 1 1 19 19 GLU N N 15 0.206 0.014 . . . . . . . 5519 2 16 . 1 1 20 20 HIS N N 15 0.146 0.009 . . . . . . . 5519 2 17 . 1 1 21 21 ARG N N 15 0.199 0.017 . . . . . . . 5519 2 18 . 1 1 23 23 LEU N N 15 0.203 0.014 . . . . . . . 5519 2 19 . 1 1 24 24 CYS N N 15 0.219 0.015 . . . . . . . 5519 2 20 . 1 1 25 25 GLY N N 15 0.178 0.012 . . . . . . . 5519 2 21 . 1 1 26 26 SER N N 15 0.181 0.012 . . . . . . . 5519 2 22 . 1 1 27 27 ASP N N 15 0.174 0.012 . . . . . . . 5519 2 23 . 1 1 28 28 ASN N N 15 0.183 0.012 . . . . . . . 5519 2 24 . 1 1 29 29 LYS N N 15 0.213 0.014 . . . . . . . 5519 2 25 . 1 1 30 30 THR N N 15 0.215 0.015 . . . . . . . 5519 2 26 . 1 1 31 31 TYR N N 15 0.217 0.015 . . . . . . . 5519 2 27 . 1 1 32 32 GLY N N 15 0.190 0.013 . . . . . . . 5519 2 28 . 1 1 33 33 ASN N N 15 0.166 0.013 . . . . . . . 5519 2 29 . 1 1 34 34 LYS N N 15 0.167 0.011 . . . . . . . 5519 2 30 . 1 1 35 35 CYS N N 15 0.161 0.011 . . . . . . . 5519 2 31 . 1 1 36 36 ASN N N 15 0.193 0.013 . . . . . . . 5519 2 32 . 1 1 37 37 PHE N N 15 0.169 0.011 . . . . . . . 5519 2 33 . 1 1 38 38 CYS N N 15 0.190 0.010 . . . . . . . 5519 2 34 . 1 1 39 39 ASN N N 15 0.156 0.010 . . . . . . . 5519 2 35 . 1 1 40 40 ALA N N 15 0.168 0.012 . . . . . . . 5519 2 36 . 1 1 41 41 VAL N N 15 0.180 0.012 . . . . . . . 5519 2 37 . 1 1 42 42 VAL N N 15 0.176 0.012 . . . . . . . 5519 2 38 . 1 1 43 43 GLU N N 15 0.158 0.011 . . . . . . . 5519 2 39 . 1 1 44 44 SER N N 15 0.189 0.014 . . . . . . . 5519 2 40 . 1 1 45 45 ASN N N 15 0.180 0.012 . . . . . . . 5519 2 41 . 1 1 46 46 GLY N N 15 0.204 0.014 . . . . . . . 5519 2 42 . 1 1 47 47 THR N N 15 0.214 0.014 . . . . . . . 5519 2 43 . 1 1 48 48 LEU N N 15 0.198 0.013 . . . . . . . 5519 2 44 . 1 1 49 49 THR N N 15 0.207 0.014 . . . . . . . 5519 2 45 . 1 1 50 50 LEU N N 15 0.195 0.013 . . . . . . . 5519 2 46 . 1 1 51 51 SER N N 15 0.196 0.013 . . . . . . . 5519 2 47 . 1 1 52 52 HIS N N 15 0.163 0.011 . . . . . . . 5519 2 48 . 1 1 53 53 PHE N N 15 0.174 0.014 . . . . . . . 5519 2 49 . 1 1 54 54 GLY N N 15 0.180 0.012 . . . . . . . 5519 2 50 . 1 1 55 55 LYS N N 15 0.221 0.015 . . . . . . . 5519 2 51 . 1 1 56 56 CYS N N 15 0.196 0.012 . . . . . . . 5519 2 stop_ save_ save_15N_T2_750 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode 15N_T2_750 _Heteronucl_T2_list.Entry_ID 5519 _Heteronucl_T2_list.ID 3 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $condition_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 750 _Heteronucl_T2_list.T2_coherence_type Nx _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 '15N T2' 1 $Sample_1 . 5519 3 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 3 3 ALA N N 15 0.209 0.014 . . . . . . . 5519 3 2 . 1 1 4 4 VAL N N 15 0.246 0.023 . . . . . . . 5519 3 3 . 1 1 5 5 SER N N 15 0.166 0.011 . . . . . . . 5519 3 4 . 1 1 6 6 VAL N N 15 0.170 0.014 . . . . . . . 5519 3 5 . 1 1 7 7 ASP N N 15 0.107 0.007 . . . . . . . 5519 3 6 . 1 1 8 8 CYS N N 15 0.119 0.008 . . . . . . . 5519 3 7 . 1 1 9 9 SER N N 15 0.116 0.008 . . . . . . . 5519 3 8 . 1 1 10 10 GLU N N 15 0.086 0.006 . . . . . . . 5519 3 9 . 1 1 11 11 TYR N N 15 0.148 0.010 . . . . . . . 5519 3 10 . 1 1 13 13 LYS N N 15 0.181 0.012 . . . . . . . 5519 3 11 . 1 1 15 15 ALA N N 15 0.146 0.014 . . . . . . . 5519 3 12 . 1 1 16 16 CYS N N 15 0.135 0.009 . . . . . . . 5519 3 13 . 1 1 17 17 THR N N 15 0.118 0.008 . . . . . . . 5519 3 14 . 1 1 18 18 LEU N N 15 0.144 0.011 . . . . . . . 5519 3 15 . 1 1 19 19 GLU N N 15 0.16 0.011 . . . . . . . 5519 3 16 . 1 1 20 20 HIS N N 15 0.105 0.007 . . . . . . . 5519 3 17 . 1 1 21 21 ARG N N 15 0.134 0.013 . . . . . . . 5519 3 18 . 1 1 23 23 LEU N N 15 0.163 0.011 . . . . . . . 5519 3 19 . 1 1 24 24 CYS N N 15 0.163 0.011 . . . . . . . 5519 3 20 . 1 1 25 25 GLY N N 15 0.158 0.011 . . . . . . . 5519 3 21 . 1 1 26 26 SER N N 15 0.156 0.010 . . . . . . . 5519 3 22 . 1 1 27 27 ASP N N 15 0.152 0.010 . . . . . . . 5519 3 23 . 1 1 28 28 ASN N N 15 0.166 0.011 . . . . . . . 5519 3 24 . 1 1 29 29 LYS N N 15 0.163 0.011 . . . . . . . 5519 3 25 . 1 1 30 30 THR N N 15 0.170 0.011 . . . . . . . 5519 3 26 . 1 1 31 31 TYR N N 15 0.16 0.011 . . . . . . . 5519 3 27 . 1 1 32 32 GLY N N 15 0.136 0.009 . . . . . . . 5519 3 28 . 1 1 33 33 ASN N N 15 0.141 0.009 . . . . . . . 5519 3 29 . 1 1 34 34 LYS N N 15 0.114 0.007 . . . . . . . 5519 3 30 . 1 1 35 35 CYS N N 15 0.156 0.010 . . . . . . . 5519 3 31 . 1 1 36 36 ASN N N 15 0.155 0.010 . . . . . . . 5519 3 32 . 1 1 37 37 PHE N N 15 0.162 0.011 . . . . . . . 5519 3 33 . 1 1 38 38 CYS N N 15 0.162 0.011 . . . . . . . 5519 3 34 . 1 1 39 39 ASN N N 15 0.160 0.011 . . . . . . . 5519 3 35 . 1 1 40 40 ALA N N 15 0.164 0.011 . . . . . . . 5519 3 36 . 1 1 41 41 VAL N N 15 0.170 0.011 . . . . . . . 5519 3 37 . 1 1 42 42 VAL N N 15 0.154 0.010 . . . . . . . 5519 3 38 . 1 1 43 43 GLU N N 15 0.172 0.012 . . . . . . . 5519 3 39 . 1 1 44 44 SER N N 15 0.165 0.011 . . . . . . . 5519 3 40 . 1 1 45 45 ASN N N 15 0.131 0.009 . . . . . . . 5519 3 41 . 1 1 46 46 GLY N N 15 0.160 0.011 . . . . . . . 5519 3 42 . 1 1 47 47 THR N N 15 0.161 0.011 . . . . . . . 5519 3 43 . 1 1 48 48 LEU N N 15 0.168 0.011 . . . . . . . 5519 3 44 . 1 1 49 49 THR N N 15 0.149 0.010 . . . . . . . 5519 3 45 . 1 1 50 50 LEU N N 15 0.169 0.011 . . . . . . . 5519 3 46 . 1 1 51 51 SER N N 15 0.162 0.011 . . . . . . . 5519 3 47 . 1 1 52 52 HIS N N 15 0.131 0.009 . . . . . . . 5519 3 48 . 1 1 53 53 PHE N N 15 0.118 0.008 . . . . . . . 5519 3 49 . 1 1 54 54 GLY N N 15 0.149 0.010 . . . . . . . 5519 3 50 . 1 1 55 55 LYS N N 15 0.196 0.013 . . . . . . . 5519 3 51 . 1 1 56 56 CYS N N 15 0.155 0.010 . . . . . . . 5519 3 stop_ save_