data_5801 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5801 _Entry.Title ; Structural analysis of an EGF/TGF-alpha chimera with unique ErbB binding specificity ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-05-19 _Entry.Accession_date 2003-05-19 _Entry.Last_release_date 2003-10-13 _Entry.Original_release_date 2003-10-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Miriam Wingens . . . 5801 2 Tine Walma . . . 5801 3 Hugo 'van Ingen' . . . 5801 4 Catelijne Stortelers . . . 5801 5 Jeroen 'van Leeuwen' . E.M. . 5801 6 Everardus 'van Zoelen' . J.J. . 5801 7 Geerten Vuister . W. . 5801 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5801 coupling_constants 1 5801 heteronucl_NOEs 1 5801 heteronucl_T1_relaxation 1 5801 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 56 5801 '1H chemical shifts' 346 5801 'coupling constants' 51 5801 'T1 relaxation values' 52 5801 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 . . 2003-10-13 2003-05-19 original author . 5801 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1P9J 'BMRB Entry Tracking System' 5801 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5801 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22877075 _Citation.DOI . _Citation.PubMed_ID 12869572 _Citation.Full_citation . _Citation.Title ; Structural Analysis of an Epidermal Growth Factor/Transforming Growth Factor-alpha Chimera with Unique ErbB Binding Specificity specificity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 278 _Citation.Journal_issue 40 _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 39114 _Citation.Page_last 39123 _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.Entry_ID _Citation_author.Citation_ID 1 Miriam Wingens . . . 5801 1 2 Tine Walma . . . 5801 1 3 Hugo 'van Ingen' . . . 5801 1 4 Catelijne Stortelers . . . 5801 1 5 Jeroen 'van Leeuwen' . E.M. . 5801 1 6 Everardus 'van Zoelen' . J.J. . 5801 1 7 Geerten Vuister . W. . 5801 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID EGF 5801 1 ErbB 5801 1 TGF-alpha 5801 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_T1E _Assembly.Sf_category assembly _Assembly.Sf_framecode system_T1E _Assembly.Entry_ID 5801 _Assembly.ID 1 _Assembly.Name T1E _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 5801 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 T1E 1 $T1E . . . native . . . . . 5801 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . 5801 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 5801 1 3 disulfide single . 1 . 1 CYS 35 35 SG . 1 . 1 CYS 44 44 SG . . . . . . . . . . 5801 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1P9J . ; chimera of epidermal growth factor (EGF) and transforming growth factor alpha (TGF-alpha) ; . . . . 5801 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID T1E abbreviation 5801 1 T1E system 5801 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_T1E _Entity.Sf_category entity _Entity.Sf_framecode T1E _Entity.Entry_ID 5801 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name T1E _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 ; VVSHFNDCPLSHDGYCLHDG VCMYIEALDKYACNCVVGYI GERCQYRDLKWWEL ; _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 54 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 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 . . PDB 1P9J . 'Solution Structure And Dynamics Of The EgfTGF-Alpha Chimera T1e' . . . . . 100.00 54 100.00 100.00 3.72e-24 . . . . 5801 1 . . REF XP_001088957 . 'PREDICTED: epidermal growth factor (beta-urogastrone) [Macaca mulatta]' . . . . . 87.04 1208 100.00 100.00 1.70e-21 . . . . 5801 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID T1E abbreviation 5801 1 T1E common 5801 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 . VAL . 5801 1 2 . VAL . 5801 1 3 . SER . 5801 1 4 . HIS . 5801 1 5 . PHE . 5801 1 6 . ASN . 5801 1 7 . ASP . 5801 1 8 . CYS . 5801 1 9 . PRO . 5801 1 10 . LEU . 5801 1 11 . SER . 5801 1 12 . HIS . 5801 1 13 . ASP . 5801 1 14 . GLY . 5801 1 15 . TYR . 5801 1 16 . CYS . 5801 1 17 . LEU . 5801 1 18 . HIS . 5801 1 19 . ASP . 5801 1 20 . GLY . 5801 1 21 . VAL . 5801 1 22 . CYS . 5801 1 23 . MET . 5801 1 24 . TYR . 5801 1 25 . ILE . 5801 1 26 . GLU . 5801 1 27 . ALA . 5801 1 28 . LEU . 5801 1 29 . ASP . 5801 1 30 . LYS . 5801 1 31 . TYR . 5801 1 32 . ALA . 5801 1 33 . CYS . 5801 1 34 . ASN . 5801 1 35 . CYS . 5801 1 36 . VAL . 5801 1 37 . VAL . 5801 1 38 . GLY . 5801 1 39 . TYR . 5801 1 40 . ILE . 5801 1 41 . GLY . 5801 1 42 . GLU . 5801 1 43 . ARG . 5801 1 44 . CYS . 5801 1 45 . GLN . 5801 1 46 . TYR . 5801 1 47 . ARG . 5801 1 48 . ASP . 5801 1 49 . LEU . 5801 1 50 . LYS . 5801 1 51 . TRP . 5801 1 52 . TRP . 5801 1 53 . GLU . 5801 1 54 . LEU . 5801 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 . VAL 1 1 5801 1 . VAL 2 2 5801 1 . SER 3 3 5801 1 . HIS 4 4 5801 1 . PHE 5 5 5801 1 . ASN 6 6 5801 1 . ASP 7 7 5801 1 . CYS 8 8 5801 1 . PRO 9 9 5801 1 . LEU 10 10 5801 1 . SER 11 11 5801 1 . HIS 12 12 5801 1 . ASP 13 13 5801 1 . GLY 14 14 5801 1 . TYR 15 15 5801 1 . CYS 16 16 5801 1 . LEU 17 17 5801 1 . HIS 18 18 5801 1 . ASP 19 19 5801 1 . GLY 20 20 5801 1 . VAL 21 21 5801 1 . CYS 22 22 5801 1 . MET 23 23 5801 1 . TYR 24 24 5801 1 . ILE 25 25 5801 1 . GLU 26 26 5801 1 . ALA 27 27 5801 1 . LEU 28 28 5801 1 . ASP 29 29 5801 1 . LYS 30 30 5801 1 . TYR 31 31 5801 1 . ALA 32 32 5801 1 . CYS 33 33 5801 1 . ASN 34 34 5801 1 . CYS 35 35 5801 1 . VAL 36 36 5801 1 . VAL 37 37 5801 1 . GLY 38 38 5801 1 . TYR 39 39 5801 1 . ILE 40 40 5801 1 . GLY 41 41 5801 1 . GLU 42 42 5801 1 . ARG 43 43 5801 1 . CYS 44 44 5801 1 . GLN 45 45 5801 1 . TYR 46 46 5801 1 . ARG 47 47 5801 1 . ASP 48 48 5801 1 . LEU 49 49 5801 1 . LYS 50 50 5801 1 . TRP 51 51 5801 1 . TRP 52 52 5801 1 . GLU 53 53 5801 1 . LEU 54 54 5801 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 5801 _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 $T1E . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5801 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 5801 _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 $T1E . 'recombinant technology' 'Pichia pastoris' 'P. pastoris' . . Pichia pastoris X33 . . . . . . . . . . . . plasmid . . pPICZalphaA . . . 'genome integration' . . 5801 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5801 _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 T1E [U-15N] . . 1 $T1E . . 0.8 . . mM . . . . 5801 1 2 K2HPO4/KH2PO4 . . . . . . . 50 . . mM . . . . 5801 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_set_1 _Sample_condition_list.Entry_ID 5801 _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 6.3 0.2 n/a 5801 1 temperature 298 1 K 5801 1 stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 5801 _Software.ID 1 _Software.Name NMRPipe _Software.Version 1.8 _Software.Details 'Delaglio et al. (1995), J Biomol NMR 6 277-293' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral processing' 5801 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5801 _Software.ID 2 _Software.Name XEASY _Software.Version 1.2 _Software.Details 'Bartels et al. (1995), J Biomol NMR 6 1-10' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 5801 2 'peak integration' 5801 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5801 _Software.ID 3 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details 'Brunger (1996), Yale University Press' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'restrained molecular dynamics' 5801 3 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 5801 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5801 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5801 _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 Varian UnityPlus . 800 . . . 5801 1 2 NMR_spectrometer_2 Varian UnityInova . 600 . . . 5801 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 5801 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-15N NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 5801 1 2 '3D 1H-15N TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 5801 1 3 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 5801 1 4 '3D HNHA' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 5801 1 5 '3D HNHB' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set_1 . . . . . . . . . . . . . . . . . . . . . 5801 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5801 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5801 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5801 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5801 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5801 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D HNHB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5801 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5801 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5801 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5801 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_set_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 $sample_1 . 5801 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 VAL H H 1 8.311 0.000 . 1 . . . . . . . . 5801 1 2 . 1 1 1 1 VAL HA H 1 4.136 0.001 . 1 . . . . . . . . 5801 1 3 . 1 1 1 1 VAL HB H 1 2.047 0.001 . 1 . . . . . . . . 5801 1 4 . 1 1 1 1 VAL HG11 H 1 0.973 0.001 . 1 . . . . . . . . 5801 1 5 . 1 1 1 1 VAL HG12 H 1 0.973 0.001 . 1 . . . . . . . . 5801 1 6 . 1 1 1 1 VAL HG13 H 1 0.973 0.001 . 1 . . . . . . . . 5801 1 7 . 1 1 1 1 VAL HG21 H 1 0.973 0.001 . 1 . . . . . . . . 5801 1 8 . 1 1 1 1 VAL HG22 H 1 0.973 0.001 . 1 . . . . . . . . 5801 1 9 . 1 1 1 1 VAL HG23 H 1 0.973 0.001 . 1 . . . . . . . . 5801 1 10 . 1 1 1 1 VAL N N 15 121.039 0.002 . 1 . . . . . . . . 5801 1 11 . 1 1 2 2 VAL H H 1 8.301 0.005 . 1 . . . . . . . . 5801 1 12 . 1 1 2 2 VAL HA H 1 4.139 0.004 . 1 . . . . . . . . 5801 1 13 . 1 1 2 2 VAL HB H 1 2.048 0.002 . 1 . . . . . . . . 5801 1 14 . 1 1 2 2 VAL HG11 H 1 0.927 0.003 . 1 . . . . . . . . 5801 1 15 . 1 1 2 2 VAL HG12 H 1 0.927 0.003 . 1 . . . . . . . . 5801 1 16 . 1 1 2 2 VAL HG13 H 1 0.927 0.003 . 1 . . . . . . . . 5801 1 17 . 1 1 2 2 VAL HG21 H 1 0.927 0.003 . 1 . . . . . . . . 5801 1 18 . 1 1 2 2 VAL HG22 H 1 0.927 0.003 . 1 . . . . . . . . 5801 1 19 . 1 1 2 2 VAL HG23 H 1 0.927 0.003 . 1 . . . . . . . . 5801 1 20 . 1 1 2 2 VAL N N 15 124.902 0.006 . 1 . . . . . . . . 5801 1 21 . 1 1 3 3 SER H H 1 8.370 0.000 . 1 . . . . . . . . 5801 1 22 . 1 1 3 3 SER HA H 1 4.419 0.001 . 1 . . . . . . . . 5801 1 23 . 1 1 3 3 SER HB2 H 1 3.774 0.001 . 2 . . . . . . . . 5801 1 24 . 1 1 3 3 SER HB3 H 1 3.727 0.002 . 2 . . . . . . . . 5801 1 25 . 1 1 3 3 SER N N 15 119.847 0.016 . 1 . . . . . . . . 5801 1 26 . 1 1 4 4 HIS H H 1 8.481 0.000 . 1 . . . . . . . . 5801 1 27 . 1 1 4 4 HIS HA H 1 4.442 0.001 . 1 . . . . . . . . 5801 1 28 . 1 1 4 4 HIS HB2 H 1 3.777 0.001 . 2 . . . . . . . . 5801 1 29 . 1 1 4 4 HIS HB3 H 1 3.731 0.001 . 2 . . . . . . . . 5801 1 30 . 1 1 4 4 HIS HD2 H 1 8.385 0.001 . 2 . . . . . . . . 5801 1 31 . 1 1 4 4 HIS N N 15 120.296 0.013 . 1 . . . . . . . . 5801 1 32 . 1 1 5 5 PHE H H 1 8.238 0.000 . 1 . . . . . . . . 5801 1 33 . 1 1 5 5 PHE HA H 1 4.773 0.005 . 1 . . . . . . . . 5801 1 34 . 1 1 5 5 PHE HB2 H 1 3.162 0.002 . 2 . . . . . . . . 5801 1 35 . 1 1 5 5 PHE HB3 H 1 3.009 0.002 . 2 . . . . . . . . 5801 1 36 . 1 1 5 5 PHE HD1 H 1 7.235 0.001 . 1 . . . . . . . . 5801 1 37 . 1 1 5 5 PHE HD2 H 1 7.235 0.001 . 1 . . . . . . . . 5801 1 38 . 1 1 5 5 PHE HE1 H 1 7.366 0.002 . 1 . . . . . . . . 5801 1 39 . 1 1 5 5 PHE HE2 H 1 7.366 0.002 . 1 . . . . . . . . 5801 1 40 . 1 1 5 5 PHE N N 15 121.109 0.017 . 1 . . . . . . . . 5801 1 41 . 1 1 6 6 ASN H H 1 8.649 0.012 . 1 . . . . . . . . 5801 1 42 . 1 1 6 6 ASN HA H 1 4.931 0.003 . 1 . . . . . . . . 5801 1 43 . 1 1 6 6 ASN HB2 H 1 3.000 0.002 . 2 . . . . . . . . 5801 1 44 . 1 1 6 6 ASN HB3 H 1 2.843 0.000 . 2 . . . . . . . . 5801 1 45 . 1 1 6 6 ASN HD21 H 1 6.991 0.000 . 2 . . . . . . . . 5801 1 46 . 1 1 6 6 ASN HD22 H 1 7.648 0.000 . 2 . . . . . . . . 5801 1 47 . 1 1 6 6 ASN N N 15 119.595 0.000 . 1 . . . . . . . . 5801 1 48 . 1 1 7 7 ASP H H 1 8.277 0.004 . 1 . . . . . . . . 5801 1 49 . 1 1 7 7 ASP HA H 1 4.765 0.002 . 1 . . . . . . . . 5801 1 50 . 1 1 7 7 ASP HB2 H 1 2.810 0.003 . 2 . . . . . . . . 5801 1 51 . 1 1 7 7 ASP HB3 H 1 2.656 0.003 . 2 . . . . . . . . 5801 1 52 . 1 1 7 7 ASP N N 15 120.406 0.013 . 1 . . . . . . . . 5801 1 53 . 1 1 8 8 CYS H H 1 8.594 0.000 . 1 . . . . . . . . 5801 1 54 . 1 1 8 8 CYS HA H 1 4.432 0.001 . 1 . . . . . . . . 5801 1 55 . 1 1 8 8 CYS HB2 H 1 3.157 0.002 . 2 . . . . . . . . 5801 1 56 . 1 1 8 8 CYS HB3 H 1 3.003 0.002 . 2 . . . . . . . . 5801 1 57 . 1 1 8 8 CYS N N 15 118.712 0.000 . 1 . . . . . . . . 5801 1 58 . 1 1 9 9 PRO HA H 1 4.469 0.005 . 1 . . . . . . . . 5801 1 59 . 1 1 9 9 PRO HB2 H 1 2.198 0.003 . 2 . . . . . . . . 5801 1 60 . 1 1 9 9 PRO HB3 H 1 1.959 0.003 . 2 . . . . . . . . 5801 1 61 . 1 1 9 9 PRO HG2 H 1 1.712 0.003 . 1 . . . . . . . . 5801 1 62 . 1 1 9 9 PRO HG3 H 1 1.712 0.003 . 1 . . . . . . . . 5801 1 63 . 1 1 9 9 PRO HD2 H 1 3.258 0.001 . 2 . . . . . . . . 5801 1 64 . 1 1 9 9 PRO HD3 H 1 2.887 0.001 . 2 . . . . . . . . 5801 1 65 . 1 1 10 10 LEU H H 1 8.363 0.000 . 1 . . . . . . . . 5801 1 66 . 1 1 10 10 LEU HA H 1 4.125 0.001 . 1 . . . . . . . . 5801 1 67 . 1 1 10 10 LEU HB2 H 1 1.633 0.002 . 1 . . . . . . . . 5801 1 68 . 1 1 10 10 LEU HB3 H 1 1.633 0.002 . 1 . . . . . . . . 5801 1 69 . 1 1 10 10 LEU HD11 H 1 0.902 0.003 . 1 . . . . . . . . 5801 1 70 . 1 1 10 10 LEU HD12 H 1 0.902 0.003 . 1 . . . . . . . . 5801 1 71 . 1 1 10 10 LEU HD13 H 1 0.902 0.003 . 1 . . . . . . . . 5801 1 72 . 1 1 10 10 LEU HD21 H 1 0.902 0.003 . 1 . . . . . . . . 5801 1 73 . 1 1 10 10 LEU HD22 H 1 0.902 0.003 . 1 . . . . . . . . 5801 1 74 . 1 1 10 10 LEU HD23 H 1 0.902 0.003 . 1 . . . . . . . . 5801 1 75 . 1 1 10 10 LEU N N 15 122.888 0.001 . 1 . . . . . . . . 5801 1 76 . 1 1 11 11 SER H H 1 8.131 0.000 . 1 . . . . . . . . 5801 1 77 . 1 1 11 11 SER HA H 1 4.204 0.001 . 1 . . . . . . . . 5801 1 78 . 1 1 11 11 SER HB2 H 1 3.963 0.002 . 2 . . . . . . . . 5801 1 79 . 1 1 11 11 SER HB3 H 1 3.922 0.001 . 2 . . . . . . . . 5801 1 80 . 1 1 11 11 SER N N 15 113.326 0.006 . 1 . . . . . . . . 5801 1 81 . 1 1 12 12 HIS H H 1 8.429 0.000 . 1 . . . . . . . . 5801 1 82 . 1 1 12 12 HIS HA H 1 4.776 0.000 . 1 . . . . . . . . 5801 1 83 . 1 1 12 12 HIS HB2 H 1 3.089 0.003 . 1 . . . . . . . . 5801 1 84 . 1 1 12 12 HIS HB3 H 1 3.089 0.003 . 1 . . . . . . . . 5801 1 85 . 1 1 12 12 HIS N N 15 120.552 0.004 . 1 . . . . . . . . 5801 1 86 . 1 1 13 13 ASP H H 1 8.019 0.000 . 1 . . . . . . . . 5801 1 87 . 1 1 13 13 ASP HA H 1 4.542 0.000 . 1 . . . . . . . . 5801 1 88 . 1 1 13 13 ASP HB2 H 1 2.748 0.002 . 2 . . . . . . . . 5801 1 89 . 1 1 13 13 ASP HB3 H 1 2.671 0.006 . 2 . . . . . . . . 5801 1 90 . 1 1 13 13 ASP N N 15 122.639 0.013 . 1 . . . . . . . . 5801 1 91 . 1 1 14 14 GLY H H 1 8.561 0.000 . 1 . . . . . . . . 5801 1 92 . 1 1 14 14 GLY HA2 H 1 3.901 0.000 . 1 . . . . . . . . 5801 1 93 . 1 1 14 14 GLY HA3 H 1 3.901 0.000 . 1 . . . . . . . . 5801 1 94 . 1 1 14 14 GLY N N 15 111.497 0.018 . 1 . . . . . . . . 5801 1 95 . 1 1 15 15 TYR H H 1 7.814 0.000 . 1 . . . . . . . . 5801 1 96 . 1 1 15 15 TYR HA H 1 4.061 0.004 . 1 . . . . . . . . 5801 1 97 . 1 1 15 15 TYR HB2 H 1 3.059 0.001 . 2 . . . . . . . . 5801 1 98 . 1 1 15 15 TYR HB3 H 1 2.905 0.002 . 2 . . . . . . . . 5801 1 99 . 1 1 15 15 TYR HD1 H 1 7.036 0.004 . 1 . . . . . . . . 5801 1 100 . 1 1 15 15 TYR HD2 H 1 7.036 0.004 . 1 . . . . . . . . 5801 1 101 . 1 1 15 15 TYR HE1 H 1 6.753 0.000 . 1 . . . . . . . . 5801 1 102 . 1 1 15 15 TYR HE2 H 1 6.753 0.000 . 1 . . . . . . . . 5801 1 103 . 1 1 15 15 TYR N N 15 121.207 0.009 . 1 . . . . . . . . 5801 1 104 . 1 1 16 16 CYS H H 1 8.652 0.000 . 1 . . . . . . . . 5801 1 105 . 1 1 16 16 CYS HA H 1 4.370 0.003 . 1 . . . . . . . . 5801 1 106 . 1 1 16 16 CYS HB2 H 1 2.669 0.004 . 2 . . . . . . . . 5801 1 107 . 1 1 16 16 CYS HB3 H 1 2.394 0.003 . 2 . . . . . . . . 5801 1 108 . 1 1 16 16 CYS N N 15 115.013 0.006 . 1 . . . . . . . . 5801 1 109 . 1 1 17 17 LEU H H 1 8.075 0.000 . 1 . . . . . . . . 5801 1 110 . 1 1 17 17 LEU HA H 1 4.069 0.000 . 1 . . . . . . . . 5801 1 111 . 1 1 17 17 LEU HB2 H 1 1.562 0.002 . 2 . . . . . . . . 5801 1 112 . 1 1 17 17 LEU HB3 H 1 1.490 0.002 . 2 . . . . . . . . 5801 1 113 . 1 1 17 17 LEU HD11 H 1 0.737 0.002 . 2 . . . . . . . . 5801 1 114 . 1 1 17 17 LEU HD12 H 1 0.737 0.002 . 2 . . . . . . . . 5801 1 115 . 1 1 17 17 LEU HD13 H 1 0.737 0.002 . 2 . . . . . . . . 5801 1 116 . 1 1 17 17 LEU HD21 H 1 0.657 0.005 . 2 . . . . . . . . 5801 1 117 . 1 1 17 17 LEU HD22 H 1 0.657 0.005 . 2 . . . . . . . . 5801 1 118 . 1 1 17 17 LEU HD23 H 1 0.657 0.005 . 2 . . . . . . . . 5801 1 119 . 1 1 17 17 LEU N N 15 123.756 0.017 . 1 . . . . . . . . 5801 1 120 . 1 1 18 18 HIS H H 1 8.670 0.000 . 1 . . . . . . . . 5801 1 121 . 1 1 18 18 HIS HA H 1 3.904 0.002 . 1 . . . . . . . . 5801 1 122 . 1 1 18 18 HIS HB2 H 1 2.386 0.002 . 2 . . . . . . . . 5801 1 123 . 1 1 18 18 HIS HB3 H 1 2.245 0.001 . 2 . . . . . . . . 5801 1 124 . 1 1 18 18 HIS N N 15 114.140 0.009 . 1 . . . . . . . . 5801 1 125 . 1 1 19 19 ASP H H 1 8.862 0.000 . 1 . . . . . . . . 5801 1 126 . 1 1 19 19 ASP HA H 1 4.253 0.002 . 1 . . . . . . . . 5801 1 127 . 1 1 19 19 ASP HB2 H 1 2.960 0.002 . 1 . . . . . . . . 5801 1 128 . 1 1 19 19 ASP HB3 H 1 2.960 0.002 . 1 . . . . . . . . 5801 1 129 . 1 1 19 19 ASP N N 15 113.571 0.001 . 1 . . . . . . . . 5801 1 130 . 1 1 20 20 GLY H H 1 7.285 0.000 . 1 . . . . . . . . 5801 1 131 . 1 1 20 20 GLY HA2 H 1 4.338 0.005 . 2 . . . . . . . . 5801 1 132 . 1 1 20 20 GLY HA3 H 1 3.432 0.002 . 2 . . . . . . . . 5801 1 133 . 1 1 20 20 GLY N N 15 124.896 0.000 . 1 . . . . . . . . 5801 1 134 . 1 1 21 21 VAL H H 1 8.132 0.000 . 1 . . . . . . . . 5801 1 135 . 1 1 21 21 VAL HA H 1 4.336 0.001 . 1 . . . . . . . . 5801 1 136 . 1 1 21 21 VAL HB H 1 2.059 0.004 . 1 . . . . . . . . 5801 1 137 . 1 1 21 21 VAL HG11 H 1 1.060 0.003 . 2 . . . . . . . . 5801 1 138 . 1 1 21 21 VAL HG12 H 1 1.060 0.003 . 2 . . . . . . . . 5801 1 139 . 1 1 21 21 VAL HG13 H 1 1.060 0.003 . 2 . . . . . . . . 5801 1 140 . 1 1 21 21 VAL HG21 H 1 1.030 0.001 . 2 . . . . . . . . 5801 1 141 . 1 1 21 21 VAL HG22 H 1 1.030 0.001 . 2 . . . . . . . . 5801 1 142 . 1 1 21 21 VAL HG23 H 1 1.030 0.001 . 2 . . . . . . . . 5801 1 143 . 1 1 21 21 VAL N N 15 120.079 0.003 . 1 . . . . . . . . 5801 1 144 . 1 1 22 22 CYS H H 1 8.992 0.000 . 1 . . . . . . . . 5801 1 145 . 1 1 22 22 CYS HA H 1 5.116 0.002 . 1 . . . . . . . . 5801 1 146 . 1 1 22 22 CYS HB2 H 1 3.332 0.001 . 2 . . . . . . . . 5801 1 147 . 1 1 22 22 CYS HB3 H 1 3.298 0.002 . 2 . . . . . . . . 5801 1 148 . 1 1 22 22 CYS N N 15 129.150 0.006 . 1 . . . . . . . . 5801 1 149 . 1 1 23 23 MET H H 1 9.400 0.000 . 1 . . . . . . . . 5801 1 150 . 1 1 23 23 MET HA H 1 4.962 0.000 . 1 . . . . . . . . 5801 1 151 . 1 1 23 23 MET HB2 H 1 1.981 0.001 . 1 . . . . . . . . 5801 1 152 . 1 1 23 23 MET HB3 H 1 1.981 0.001 . 1 . . . . . . . . 5801 1 153 . 1 1 23 23 MET HG2 H 1 2.395 0.003 . 1 . . . . . . . . 5801 1 154 . 1 1 23 23 MET HG3 H 1 2.395 0.003 . 1 . . . . . . . . 5801 1 155 . 1 1 23 23 MET N N 15 127.796 0.014 . 1 . . . . . . . . 5801 1 156 . 1 1 24 24 TYR H H 1 8.795 0.000 . 1 . . . . . . . . 5801 1 157 . 1 1 24 24 TYR HA H 1 4.655 0.001 . 1 . . . . . . . . 5801 1 158 . 1 1 24 24 TYR HB2 H 1 2.665 0.003 . 1 . . . . . . . . 5801 1 159 . 1 1 24 24 TYR HB3 H 1 2.665 0.003 . 1 . . . . . . . . 5801 1 160 . 1 1 24 24 TYR HD1 H 1 6.208 0.001 . 1 . . . . . . . . 5801 1 161 . 1 1 24 24 TYR HD2 H 1 6.208 0.001 . 1 . . . . . . . . 5801 1 162 . 1 1 24 24 TYR HE1 H 1 6.411 0.002 . 1 . . . . . . . . 5801 1 163 . 1 1 24 24 TYR HE2 H 1 6.411 0.002 . 1 . . . . . . . . 5801 1 164 . 1 1 24 24 TYR N N 15 123.134 0.007 . 1 . . . . . . . . 5801 1 165 . 1 1 25 25 ILE H H 1 8.493 0.000 . 1 . . . . . . . . 5801 1 166 . 1 1 25 25 ILE HA H 1 4.050 0.002 . 1 . . . . . . . . 5801 1 167 . 1 1 25 25 ILE HB H 1 1.756 0.002 . 1 . . . . . . . . 5801 1 168 . 1 1 25 25 ILE HG12 H 1 1.383 0.003 . 2 . . . . . . . . 5801 1 169 . 1 1 25 25 ILE HG13 H 1 1.034 0.002 . 2 . . . . . . . . 5801 1 170 . 1 1 25 25 ILE HG21 H 1 0.827 0.001 . 1 . . . . . . . . 5801 1 171 . 1 1 25 25 ILE HG22 H 1 0.827 0.001 . 1 . . . . . . . . 5801 1 172 . 1 1 25 25 ILE HG23 H 1 0.827 0.001 . 1 . . . . . . . . 5801 1 173 . 1 1 25 25 ILE N N 15 129.316 0.005 . 1 . . . . . . . . 5801 1 174 . 1 1 26 26 GLU H H 1 8.385 0.000 . 1 . . . . . . . . 5801 1 175 . 1 1 26 26 GLU HA H 1 3.376 0.002 . 1 . . . . . . . . 5801 1 176 . 1 1 26 26 GLU HB2 H 1 2.012 0.001 . 2 . . . . . . . . 5801 1 177 . 1 1 26 26 GLU HB3 H 1 1.971 0.002 . 2 . . . . . . . . 5801 1 178 . 1 1 26 26 GLU HG2 H 1 2.370 0.003 . 2 . . . . . . . . 5801 1 179 . 1 1 26 26 GLU HG3 H 1 2.259 0.003 . 2 . . . . . . . . 5801 1 180 . 1 1 26 26 GLU N N 15 129.565 0.017 . 1 . . . . . . . . 5801 1 181 . 1 1 27 27 ALA H H 1 8.818 0.000 . 1 . . . . . . . . 5801 1 182 . 1 1 27 27 ALA HA H 1 4.065 0.003 . 1 . . . . . . . . 5801 1 183 . 1 1 27 27 ALA HB1 H 1 1.361 0.002 . 1 . . . . . . . . 5801 1 184 . 1 1 27 27 ALA HB2 H 1 1.361 0.002 . 1 . . . . . . . . 5801 1 185 . 1 1 27 27 ALA HB3 H 1 1.361 0.002 . 1 . . . . . . . . 5801 1 186 . 1 1 27 27 ALA N N 15 119.034 0.001 . 1 . . . . . . . . 5801 1 187 . 1 1 28 28 LEU H H 1 6.522 0.000 . 1 . . . . . . . . 5801 1 188 . 1 1 28 28 LEU HA H 1 4.456 0.000 . 1 . . . . . . . . 5801 1 189 . 1 1 28 28 LEU HB2 H 1 1.597 0.003 . 2 . . . . . . . . 5801 1 190 . 1 1 28 28 LEU HB3 H 1 1.257 0.002 . 2 . . . . . . . . 5801 1 191 . 1 1 28 28 LEU HG H 1 1.478 0.004 . 1 . . . . . . . . 5801 1 192 . 1 1 28 28 LEU HD11 H 1 0.877 0.003 . 2 . . . . . . . . 5801 1 193 . 1 1 28 28 LEU HD12 H 1 0.877 0.003 . 2 . . . . . . . . 5801 1 194 . 1 1 28 28 LEU HD13 H 1 0.877 0.003 . 2 . . . . . . . . 5801 1 195 . 1 1 28 28 LEU HD21 H 1 0.816 0.003 . 2 . . . . . . . . 5801 1 196 . 1 1 28 28 LEU HD22 H 1 0.816 0.003 . 2 . . . . . . . . 5801 1 197 . 1 1 28 28 LEU HD23 H 1 0.816 0.003 . 2 . . . . . . . . 5801 1 198 . 1 1 28 28 LEU N N 15 112.296 0.016 . 1 . . . . . . . . 5801 1 199 . 1 1 29 29 ASP H H 1 7.840 0.000 . 1 . . . . . . . . 5801 1 200 . 1 1 29 29 ASP HA H 1 4.013 0.002 . 1 . . . . . . . . 5801 1 201 . 1 1 29 29 ASP HB2 H 1 3.175 0.002 . 2 . . . . . . . . 5801 1 202 . 1 1 29 29 ASP HB3 H 1 2.433 0.001 . 2 . . . . . . . . 5801 1 203 . 1 1 29 29 ASP N N 15 120.321 0.005 . 1 . . . . . . . . 5801 1 204 . 1 1 30 30 LYS H H 1 6.832 0.000 . 1 . . . . . . . . 5801 1 205 . 1 1 30 30 LYS HA H 1 4.727 0.001 . 1 . . . . . . . . 5801 1 206 . 1 1 30 30 LYS HB2 H 1 1.706 0.002 . 1 . . . . . . . . 5801 1 207 . 1 1 30 30 LYS HB3 H 1 1.706 0.002 . 1 . . . . . . . . 5801 1 208 . 1 1 30 30 LYS HG2 H 1 1.309 0.002 . 1 . . . . . . . . 5801 1 209 . 1 1 30 30 LYS HG3 H 1 1.309 0.002 . 1 . . . . . . . . 5801 1 210 . 1 1 30 30 LYS HD2 H 1 1.590 0.002 . 1 . . . . . . . . 5801 1 211 . 1 1 30 30 LYS HD3 H 1 1.590 0.002 . 1 . . . . . . . . 5801 1 212 . 1 1 30 30 LYS HE2 H 1 3.039 0.001 . 2 . . . . . . . . 5801 1 213 . 1 1 30 30 LYS HE3 H 1 2.999 0.004 . 2 . . . . . . . . 5801 1 214 . 1 1 30 30 LYS N N 15 114.698 0.005 . 1 . . . . . . . . 5801 1 215 . 1 1 31 31 TYR H H 1 8.578 0.000 . 1 . . . . . . . . 5801 1 216 . 1 1 31 31 TYR HA H 1 4.884 0.800 . 1 . . . . . . . . 5801 1 217 . 1 1 31 31 TYR HB2 H 1 2.742 0.003 . 2 . . . . . . . . 5801 1 218 . 1 1 31 31 TYR HB3 H 1 2.619 0.003 . 2 . . . . . . . . 5801 1 219 . 1 1 31 31 TYR HD1 H 1 7.002 0.002 . 1 . . . . . . . . 5801 1 220 . 1 1 31 31 TYR HD2 H 1 7.002 0.002 . 1 . . . . . . . . 5801 1 221 . 1 1 31 31 TYR HE1 H 1 6.432 0.002 . 1 . . . . . . . . 5801 1 222 . 1 1 31 31 TYR HE2 H 1 6.432 0.002 . 1 . . . . . . . . 5801 1 223 . 1 1 31 31 TYR N N 15 121.609 0.013 . 1 . . . . . . . . 5801 1 224 . 1 1 32 32 ALA H H 1 9.357 0.003 . 1 . . . . . . . . 5801 1 225 . 1 1 32 32 ALA HA H 1 4.955 0.002 . 1 . . . . . . . . 5801 1 226 . 1 1 32 32 ALA HB1 H 1 1.424 0.002 . 1 . . . . . . . . 5801 1 227 . 1 1 32 32 ALA HB2 H 1 1.424 0.002 . 1 . . . . . . . . 5801 1 228 . 1 1 32 32 ALA HB3 H 1 1.424 0.002 . 1 . . . . . . . . 5801 1 229 . 1 1 32 32 ALA N N 15 125.707 0.015 . 1 . . . . . . . . 5801 1 230 . 1 1 33 33 CYS H H 1 8.901 0.000 . 1 . . . . . . . . 5801 1 231 . 1 1 33 33 CYS HA H 1 5.360 0.000 . 1 . . . . . . . . 5801 1 232 . 1 1 33 33 CYS HB2 H 1 2.850 0.001 . 2 . . . . . . . . 5801 1 233 . 1 1 33 33 CYS HB3 H 1 2.623 0.003 . 2 . . . . . . . . 5801 1 234 . 1 1 33 33 CYS N N 15 115.583 0.003 . 1 . . . . . . . . 5801 1 235 . 1 1 34 34 ASN H H 1 9.543 0.000 . 1 . . . . . . . . 5801 1 236 . 1 1 34 34 ASN HA H 1 5.088 0.000 . 1 . . . . . . . . 5801 1 237 . 1 1 34 34 ASN HB2 H 1 3.023 0.001 . 2 . . . . . . . . 5801 1 238 . 1 1 34 34 ASN HB3 H 1 2.757 0.002 . 2 . . . . . . . . 5801 1 239 . 1 1 34 34 ASN HD21 H 1 6.845 0.000 . 2 . . . . . . . . 5801 1 240 . 1 1 34 34 ASN HD22 H 1 7.307 0.000 . 2 . . . . . . . . 5801 1 241 . 1 1 34 34 ASN N N 15 124.503 0.013 . 1 . . . . . . . . 5801 1 242 . 1 1 34 34 ASN ND2 N 15 111.164 0.003 . 1 . . . . . . . . 5801 1 243 . 1 1 35 35 CYS H H 1 8.946 0.000 . 1 . . . . . . . . 5801 1 244 . 1 1 35 35 CYS HA H 1 4.795 0.000 . 1 . . . . . . . . 5801 1 245 . 1 1 35 35 CYS HB2 H 1 3.349 0.001 . 2 . . . . . . . . 5801 1 246 . 1 1 35 35 CYS HB3 H 1 2.758 0.002 . 2 . . . . . . . . 5801 1 247 . 1 1 35 35 CYS N N 15 124.808 0.010 . 1 . . . . . . . . 5801 1 248 . 1 1 36 36 VAL H H 1 8.732 0.000 . 1 . . . . . . . . 5801 1 249 . 1 1 36 36 VAL HA H 1 4.156 0.003 . 1 . . . . . . . . 5801 1 250 . 1 1 36 36 VAL HB H 1 2.231 0.001 . 1 . . . . . . . . 5801 1 251 . 1 1 36 36 VAL HG11 H 1 1.181 0.001 . 2 . . . . . . . . 5801 1 252 . 1 1 36 36 VAL HG12 H 1 1.181 0.001 . 2 . . . . . . . . 5801 1 253 . 1 1 36 36 VAL HG13 H 1 1.181 0.001 . 2 . . . . . . . . 5801 1 254 . 1 1 36 36 VAL HG21 H 1 1.124 0.001 . 2 . . . . . . . . 5801 1 255 . 1 1 36 36 VAL HG22 H 1 1.124 0.001 . 2 . . . . . . . . 5801 1 256 . 1 1 36 36 VAL HG23 H 1 1.124 0.001 . 2 . . . . . . . . 5801 1 257 . 1 1 36 36 VAL N N 15 121.763 0.001 . 1 . . . . . . . . 5801 1 258 . 1 1 37 37 VAL H H 1 7.888 0.000 . 1 . . . . . . . . 5801 1 259 . 1 1 37 37 VAL HA H 1 3.608 0.003 . 1 . . . . . . . . 5801 1 260 . 1 1 37 37 VAL HB H 1 1.721 0.004 . 1 . . . . . . . . 5801 1 261 . 1 1 37 37 VAL HG11 H 1 0.824 0.002 . 2 . . . . . . . . 5801 1 262 . 1 1 37 37 VAL HG12 H 1 0.824 0.002 . 2 . . . . . . . . 5801 1 263 . 1 1 37 37 VAL HG13 H 1 0.824 0.002 . 2 . . . . . . . . 5801 1 264 . 1 1 37 37 VAL HG21 H 1 0.614 0.002 . 2 . . . . . . . . 5801 1 265 . 1 1 37 37 VAL HG22 H 1 0.614 0.002 . 2 . . . . . . . . 5801 1 266 . 1 1 37 37 VAL HG23 H 1 0.614 0.002 . 2 . . . . . . . . 5801 1 267 . 1 1 37 37 VAL N N 15 121.924 0.000 . 1 . . . . . . . . 5801 1 268 . 1 1 38 38 GLY H H 1 8.480 0.000 . 1 . . . . . . . . 5801 1 269 . 1 1 38 38 GLY HA2 H 1 4.090 0.004 . 2 . . . . . . . . 5801 1 270 . 1 1 38 38 GLY HA3 H 1 3.165 0.003 . 2 . . . . . . . . 5801 1 271 . 1 1 38 38 GLY N N 15 112.775 0.013 . 1 . . . . . . . . 5801 1 272 . 1 1 39 39 TYR H H 1 8.267 0.000 . 1 . . . . . . . . 5801 1 273 . 1 1 39 39 TYR HA H 1 5.455 0.003 . 1 . . . . . . . . 5801 1 274 . 1 1 39 39 TYR HB2 H 1 2.995 0.029 . 2 . . . . . . . . 5801 1 275 . 1 1 39 39 TYR HB3 H 1 2.886 0.003 . 2 . . . . . . . . 5801 1 276 . 1 1 39 39 TYR HD1 H 1 6.748 0.000 . 1 . . . . . . . . 5801 1 277 . 1 1 39 39 TYR HD2 H 1 6.748 0.000 . 1 . . . . . . . . 5801 1 278 . 1 1 39 39 TYR HE1 H 1 6.285 0.003 . 1 . . . . . . . . 5801 1 279 . 1 1 39 39 TYR HE2 H 1 6.285 0.003 . 1 . . . . . . . . 5801 1 280 . 1 1 39 39 TYR N N 15 121.763 0.001 . 1 . . . . . . . . 5801 1 281 . 1 1 40 40 ILE H H 1 9.312 0.001 . 1 . . . . . . . . 5801 1 282 . 1 1 40 40 ILE HA H 1 4.888 0.000 . 1 . . . . . . . . 5801 1 283 . 1 1 40 40 ILE HB H 1 2.104 0.001 . 1 . . . . . . . . 5801 1 284 . 1 1 40 40 ILE HG12 H 1 0.970 0.000 . 2 . . . . . . . . 5801 1 285 . 1 1 40 40 ILE HG13 H 1 0.924 0.002 . 2 . . . . . . . . 5801 1 286 . 1 1 40 40 ILE HG21 H 1 1.456 0.000 . 1 . . . . . . . . 5801 1 287 . 1 1 40 40 ILE HG22 H 1 1.456 0.000 . 1 . . . . . . . . 5801 1 288 . 1 1 40 40 ILE HG23 H 1 1.456 0.000 . 1 . . . . . . . . 5801 1 289 . 1 1 40 40 ILE N N 15 116.301 0.004 . 1 . . . . . . . . 5801 1 290 . 1 1 41 41 GLY H H 1 8.074 0.000 . 1 . . . . . . . . 5801 1 291 . 1 1 41 41 GLY HA2 H 1 5.008 0.001 . 2 . . . . . . . . 5801 1 292 . 1 1 41 41 GLY HA3 H 1 4.005 0.003 . 2 . . . . . . . . 5801 1 293 . 1 1 41 41 GLY N N 15 127.707 0.000 . 1 . . . . . . . . 5801 1 294 . 1 1 42 42 GLU H H 1 9.490 0.000 . 1 . . . . . . . . 5801 1 295 . 1 1 42 42 GLU HA H 1 4.235 0.000 . 1 . . . . . . . . 5801 1 296 . 1 1 42 42 GLU HB2 H 1 2.248 0.003 . 1 . . . . . . . . 5801 1 297 . 1 1 42 42 GLU HB3 H 1 2.248 0.003 . 1 . . . . . . . . 5801 1 298 . 1 1 42 42 GLU HG2 H 1 2.599 0.002 . 2 . . . . . . . . 5801 1 299 . 1 1 42 42 GLU HG3 H 1 2.451 0.003 . 2 . . . . . . . . 5801 1 300 . 1 1 42 42 GLU N N 15 123.772 0.001 . 1 . . . . . . . . 5801 1 301 . 1 1 43 43 ARG H H 1 8.495 0.000 . 1 . . . . . . . . 5801 1 302 . 1 1 43 43 ARG HA H 1 4.856 0.003 . 1 . . . . . . . . 5801 1 303 . 1 1 43 43 ARG HB2 H 1 2.263 0.000 . 1 . . . . . . . . 5801 1 304 . 1 1 43 43 ARG HB3 H 1 2.263 0.000 . 1 . . . . . . . . 5801 1 305 . 1 1 43 43 ARG HG2 H 1 1.315 0.000 . 2 . . . . . . . . 5801 1 306 . 1 1 43 43 ARG HG3 H 1 0.957 0.002 . 2 . . . . . . . . 5801 1 307 . 1 1 43 43 ARG HD2 H 1 2.882 0.000 . 2 . . . . . . . . 5801 1 308 . 1 1 43 43 ARG HD3 H 1 2.788 0.000 . 2 . . . . . . . . 5801 1 309 . 1 1 43 43 ARG HE H 1 7.164 0.006 . 1 . . . . . . . . 5801 1 310 . 1 1 43 43 ARG N N 15 114.790 0.011 . 1 . . . . . . . . 5801 1 311 . 1 1 44 44 CYS H H 1 7.828 0.000 . 1 . . . . . . . . 5801 1 312 . 1 1 44 44 CYS HA H 1 4.018 0.003 . 1 . . . . . . . . 5801 1 313 . 1 1 44 44 CYS HB2 H 1 3.511 0.002 . 2 . . . . . . . . 5801 1 314 . 1 1 44 44 CYS HB3 H 1 3.167 0.003 . 2 . . . . . . . . 5801 1 315 . 1 1 44 44 CYS N N 15 112.299 0.015 . 1 . . . . . . . . 5801 1 316 . 1 1 45 45 GLN H H 1 9.769 0.002 . 1 . . . . . . . . 5801 1 317 . 1 1 45 45 GLN HA H 1 4.110 0.000 . 1 . . . . . . . . 5801 1 318 . 1 1 45 45 GLN HB2 H 1 1.798 0.002 . 2 . . . . . . . . 5801 1 319 . 1 1 45 45 GLN HB3 H 1 1.459 0.001 . 2 . . . . . . . . 5801 1 320 . 1 1 45 45 GLN HG2 H 1 1.925 0.002 . 1 . . . . . . . . 5801 1 321 . 1 1 45 45 GLN HG3 H 1 1.925 0.002 . 1 . . . . . . . . 5801 1 322 . 1 1 45 45 GLN HE21 H 1 6.989 0.001 . 2 . . . . . . . . 5801 1 323 . 1 1 45 45 GLN HE22 H 1 7.374 0.001 . 2 . . . . . . . . 5801 1 324 . 1 1 45 45 GLN N N 15 117.186 0.000 . 1 . . . . . . . . 5801 1 325 . 1 1 46 46 TYR H H 1 8.778 0.000 . 1 . . . . . . . . 5801 1 326 . 1 1 46 46 TYR HA H 1 5.242 0.002 . 1 . . . . . . . . 5801 1 327 . 1 1 46 46 TYR HB2 H 1 3.185 0.002 . 2 . . . . . . . . 5801 1 328 . 1 1 46 46 TYR HB3 H 1 2.707 0.001 . 2 . . . . . . . . 5801 1 329 . 1 1 46 46 TYR HD1 H 1 7.120 0.000 . 1 . . . . . . . . 5801 1 330 . 1 1 46 46 TYR HD2 H 1 7.120 0.000 . 1 . . . . . . . . 5801 1 331 . 1 1 46 46 TYR HE1 H 1 6.942 0.000 . 1 . . . . . . . . 5801 1 332 . 1 1 46 46 TYR HE2 H 1 6.942 0.000 . 1 . . . . . . . . 5801 1 333 . 1 1 46 46 TYR N N 15 122.244 0.005 . 1 . . . . . . . . 5801 1 334 . 1 1 47 47 ARG H H 1 8.765 0.000 . 1 . . . . . . . . 5801 1 335 . 1 1 47 47 ARG HA H 1 4.302 0.001 . 1 . . . . . . . . 5801 1 336 . 1 1 47 47 ARG HB2 H 1 1.594 0.001 . 2 . . . . . . . . 5801 1 337 . 1 1 47 47 ARG HB3 H 1 1.489 0.003 . 2 . . . . . . . . 5801 1 338 . 1 1 47 47 ARG HG2 H 1 1.173 0.002 . 1 . . . . . . . . 5801 1 339 . 1 1 47 47 ARG HG3 H 1 1.173 0.002 . 1 . . . . . . . . 5801 1 340 . 1 1 47 47 ARG HD2 H 1 2.565 0.001 . 2 . . . . . . . . 5801 1 341 . 1 1 47 47 ARG HD3 H 1 2.543 0.000 . 2 . . . . . . . . 5801 1 342 . 1 1 47 47 ARG N N 15 121.539 0.018 . 1 . . . . . . . . 5801 1 343 . 1 1 48 48 ASP H H 1 8.296 0.000 . 1 . . . . . . . . 5801 1 344 . 1 1 48 48 ASP HA H 1 4.576 0.001 . 1 . . . . . . . . 5801 1 345 . 1 1 48 48 ASP HB2 H 1 2.712 0.002 . 2 . . . . . . . . 5801 1 346 . 1 1 48 48 ASP HB3 H 1 2.229 0.002 . 2 . . . . . . . . 5801 1 347 . 1 1 48 48 ASP N N 15 123.854 0.006 . 1 . . . . . . . . 5801 1 348 . 1 1 49 49 LEU H H 1 8.153 0.000 . 1 . . . . . . . . 5801 1 349 . 1 1 49 49 LEU HA H 1 4.182 0.001 . 1 . . . . . . . . 5801 1 350 . 1 1 49 49 LEU HB2 H 1 1.669 0.003 . 2 . . . . . . . . 5801 1 351 . 1 1 49 49 LEU HB3 H 1 1.568 0.004 . 2 . . . . . . . . 5801 1 352 . 1 1 49 49 LEU HD11 H 1 0.977 0.209 . 2 . . . . . . . . 5801 1 353 . 1 1 49 49 LEU HD12 H 1 0.977 0.209 . 2 . . . . . . . . 5801 1 354 . 1 1 49 49 LEU HD13 H 1 0.977 0.209 . 2 . . . . . . . . 5801 1 355 . 1 1 49 49 LEU HD21 H 1 0.812 0.002 . 2 . . . . . . . . 5801 1 356 . 1 1 49 49 LEU HD22 H 1 0.812 0.002 . 2 . . . . . . . . 5801 1 357 . 1 1 49 49 LEU HD23 H 1 0.812 0.002 . 2 . . . . . . . . 5801 1 358 . 1 1 49 49 LEU N N 15 125.462 0.009 . 1 . . . . . . . . 5801 1 359 . 1 1 50 50 LYS H H 1 8.306 0.000 . 1 . . . . . . . . 5801 1 360 . 1 1 50 50 LYS HA H 1 4.027 0.006 . 1 . . . . . . . . 5801 1 361 . 1 1 50 50 LYS HB2 H 1 1.573 0.005 . 1 . . . . . . . . 5801 1 362 . 1 1 50 50 LYS HB3 H 1 1.573 0.005 . 1 . . . . . . . . 5801 1 363 . 1 1 50 50 LYS HG2 H 1 1.367 0.003 . 2 . . . . . . . . 5801 1 364 . 1 1 50 50 LYS HG3 H 1 1.219 0.003 . 2 . . . . . . . . 5801 1 365 . 1 1 50 50 LYS HD2 H 1 1.478 0.002 . 1 . . . . . . . . 5801 1 366 . 1 1 50 50 LYS HD3 H 1 1.478 0.002 . 1 . . . . . . . . 5801 1 367 . 1 1 50 50 LYS HE2 H 1 2.924 0.000 . 1 . . . . . . . . 5801 1 368 . 1 1 50 50 LYS HE3 H 1 2.924 0.000 . 1 . . . . . . . . 5801 1 369 . 1 1 50 50 LYS N N 15 119.189 0.013 . 1 . . . . . . . . 5801 1 370 . 1 1 51 51 TRP H H 1 7.681 0.000 . 1 . . . . . . . . 5801 1 371 . 1 1 51 51 TRP HA H 1 4.281 0.003 . 1 . . . . . . . . 5801 1 372 . 1 1 51 51 TRP HB2 H 1 3.135 0.003 . 1 . . . . . . . . 5801 1 373 . 1 1 51 51 TRP HB3 H 1 3.135 0.003 . 1 . . . . . . . . 5801 1 374 . 1 1 51 51 TRP HD1 H 1 6.927 0.004 . 1 . . . . . . . . 5801 1 375 . 1 1 51 51 TRP HE1 H 1 10.056 0.000 . 1 . . . . . . . . 5801 1 376 . 1 1 51 51 TRP HZ2 H 1 7.405 0.004 . 1 . . . . . . . . 5801 1 377 . 1 1 51 51 TRP N N 15 119.676 0.001 . 1 . . . . . . . . 5801 1 378 . 1 1 51 51 TRP NE1 N 15 129.471 0.007 . 1 . . . . . . . . 5801 1 379 . 1 1 52 52 TRP H H 1 7.155 0.002 . 1 . . . . . . . . 5801 1 380 . 1 1 52 52 TRP HA H 1 4.330 0.008 . 1 . . . . . . . . 5801 1 381 . 1 1 52 52 TRP HB2 H 1 3.020 0.002 . 2 . . . . . . . . 5801 1 382 . 1 1 52 52 TRP HB3 H 1 2.949 0.006 . 2 . . . . . . . . 5801 1 383 . 1 1 52 52 TRP HD1 H 1 7.232 0.001 . 1 . . . . . . . . 5801 1 384 . 1 1 52 52 TRP HE1 H 1 10.070 0.000 . 1 . . . . . . . . 5801 1 385 . 1 1 52 52 TRP N N 15 118.077 0.009 . 1 . . . . . . . . 5801 1 386 . 1 1 52 52 TRP NE1 N 15 129.733 0.008 . 1 . . . . . . . . 5801 1 387 . 1 1 53 53 GLU H H 1 7.680 0.000 . 1 . . . . . . . . 5801 1 388 . 1 1 53 53 GLU HA H 1 4.265 0.000 . 1 . . . . . . . . 5801 1 389 . 1 1 53 53 GLU HB2 H 1 2.030 0.006 . 2 . . . . . . . . 5801 1 390 . 1 1 53 53 GLU HB3 H 1 1.882 0.002 . 2 . . . . . . . . 5801 1 391 . 1 1 53 53 GLU N N 15 120.802 0.002 . 1 . . . . . . . . 5801 1 392 . 1 1 54 54 LEU H H 1 7.492 0.000 . 1 . . . . . . . . 5801 1 393 . 1 1 54 54 LEU HA H 1 4.136 0.006 . 1 . . . . . . . . 5801 1 394 . 1 1 54 54 LEU HB2 H 1 1.602 0.002 . 1 . . . . . . . . 5801 1 395 . 1 1 54 54 LEU HB3 H 1 1.602 0.002 . 1 . . . . . . . . 5801 1 396 . 1 1 54 54 LEU HD11 H 1 0.880 0.002 . 1 . . . . . . . . 5801 1 397 . 1 1 54 54 LEU HD12 H 1 0.880 0.002 . 1 . . . . . . . . 5801 1 398 . 1 1 54 54 LEU HD13 H 1 0.880 0.002 . 1 . . . . . . . . 5801 1 399 . 1 1 54 54 LEU HD21 H 1 0.880 0.002 . 1 . . . . . . . . 5801 1 400 . 1 1 54 54 LEU HD22 H 1 0.880 0.002 . 1 . . . . . . . . 5801 1 401 . 1 1 54 54 LEU HD23 H 1 0.880 0.002 . 1 . . . . . . . . 5801 1 402 . 1 1 54 54 LEU N N 15 127.709 0.003 . 1 . . . . . . . . 5801 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 5801 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $cond_set_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5801 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 1 1 VAL H . . . . 1 1 1 1 VAL HA . . . 7.58 . . 0.5 . . . . . . . . . . . 5801 1 2 3JHNHA . 1 1 2 2 VAL H . . . . 1 1 2 2 VAL HA . . . 7.55 . . 0.5 . . . . . . . . . . . 5801 1 3 3JHNHA . 1 1 3 3 SER H . . . . 1 1 3 3 SER HA . . . 7.13 . . 0.5 . . . . . . . . . . . 5801 1 4 3JHNHA . 1 1 4 4 HIS H . . . . 1 1 4 4 HIS HA . . . 7.51 . . 0.5 . . . . . . . . . . . 5801 1 5 3JHNHA . 1 1 5 5 PHE H . . . . 1 1 5 5 PHE HA . . . 7.62 . . 0.5 . . . . . . . . . . . 5801 1 6 3JHNHA . 1 1 6 6 ASN H . . . . 1 1 6 6 ASN HA . . . 7.87 . . 0.5 . . . . . . . . . . . 5801 1 7 3JHNHA . 1 1 7 7 ASP H . . . . 1 1 7 7 ASP HA . . . 6.18 . . 0.5 . . . . . . . . . . . 5801 1 8 3JHNHA . 1 1 10 10 LEU H . . . . 1 1 10 10 LEU HA . . . 3.22 . . 0.5 . . . . . . . . . . . 5801 1 9 3JHNHA . 1 1 11 11 SER H . . . . 1 1 11 11 SER HA . . . 4.73 . . 0.5 . . . . . . . . . . . 5801 1 10 3JHNHA . 1 1 13 13 ASP H . . . . 1 1 13 13 ASP HA . . . 4.18 . . 0.5 . . . . . . . . . . . 5801 1 11 3JHNHA . 1 1 14 14 GLY H . . . . 1 1 14 14 GLY HA . . . 8.10 . . 0.5 . . . . . . . . . . . 5801 1 12 3JHNHA . 1 1 15 15 TYR H . . . . 1 1 15 15 TYR HA . . . 3.72 . . 0.5 . . . . . . . . . . . 5801 1 13 3JHNHA . 1 1 16 16 CYS H . . . . 1 1 16 16 CYS HA . . . 8.18 . . 0.5 . . . . . . . . . . . 5801 1 14 3JHNHA . 1 1 17 17 LEU H . . . . 1 1 17 17 LEU HA . . . 6.70 . . 0.5 . . . . . . . . . . . 5801 1 15 3JHNHA . 1 1 18 18 HIS H . . . . 1 1 18 18 HIS HA . . . 6.41 . . 0.5 . . . . . . . . . . . 5801 1 16 3JHNHA . 1 1 19 19 ASP H . . . . 1 1 19 19 ASP HA . . . 6.83 . . 0.5 . . . . . . . . . . . 5801 1 17 3JHNHA . 1 1 20 20 GLY H . . . . 1 1 20 20 GLY HA . . . 5.00 . . 0.5 . . . . . . . . . . . 5801 1 18 3JHNHA . 1 1 20 20 GLY H . . . . 1 1 20 20 GLY HA . . . 5.37 . . 0.5 . . . . . . . . . . . 5801 1 19 3JHNHA . 1 1 21 21 VAL H . . . . 1 1 21 21 VAL HA . . . 9.09 . . 0.5 . . . . . . . . . . . 5801 1 20 3JHNHA . 1 1 22 22 CYS H . . . . 1 1 22 22 CYS HA . . . 6.13 . . 0.5 . . . . . . . . . . . 5801 1 21 3JHNHA . 1 1 23 23 MET H . . . . 1 1 23 23 MET HA . . . 8.49 . . 0.5 . . . . . . . . . . . 5801 1 22 3JHNHA . 1 1 24 24 TYR H . . . . 1 1 24 24 TYR HA . . . 7.46 . . 0.5 . . . . . . . . . . . 5801 1 23 3JHNHA . 1 1 25 25 ILE H . . . . 1 1 25 25 ILE HA . . . 9.37 . . 0.5 . . . . . . . . . . . 5801 1 24 3JHNHA . 1 1 26 26 GLU H . . . . 1 1 26 26 GLU HA . . . 2.65 . . 0.5 . . . . . . . . . . . 5801 1 25 3JHNHA . 1 1 27 27 ALA H . . . . 1 1 27 27 ALA HA . . . 2.71 . . 0.5 . . . . . . . . . . . 5801 1 26 3JHNHA . 1 1 28 28 LEU H . . . . 1 1 28 28 LEU HA . . . 10.21 . . 0.5 . . . . . . . . . . . 5801 1 27 3JHNHA . 1 1 29 29 ASP H . . . . 1 1 29 29 ASP HA . . . 7.32 . . 0.5 . . . . . . . . . . . 5801 1 28 3JHNHA . 1 1 30 30 LYS H . . . . 1 1 30 30 LYS HA . . . 8.80 . . 0.5 . . . . . . . . . . . 5801 1 29 3JHNHA . 1 1 31 31 TYR H . . . . 1 1 31 31 TYR HA . . . 9.02 . . 0.5 . . . . . . . . . . . 5801 1 30 3JHNHA . 1 1 32 32 ALA H . . . . 1 1 32 32 ALA HA . . . 7.96 . . 0.5 . . . . . . . . . . . 5801 1 31 3JHNHA . 1 1 33 33 CYS H . . . . 1 1 33 33 CYS HA . . . 8.38 . . 0.5 . . . . . . . . . . . 5801 1 32 3JHNHA . 1 1 34 34 ASN H . . . . 1 1 34 34 ASN HA . . . 9.47 . . 0.5 . . . . . . . . . . . 5801 1 33 3JHNHA . 1 1 35 35 CYS H . . . . 1 1 35 35 CYS HA . . . 6.00 . . 0.5 . . . . . . . . . . . 5801 1 34 3JHNHA . 1 1 36 36 VAL H . . . . 1 1 36 36 VAL HA . . . 6.91 . . 0.5 . . . . . . . . . . . 5801 1 35 3JHNHA . 1 1 37 37 VAL H . . . . 1 1 37 37 VAL HA . . . 2.71 . . 0.5 . . . . . . . . . . . 5801 1 36 3JHNHA . 1 1 38 38 GLY H . . . . 1 1 38 38 GLY HA . . . 8.45 . . 0.5 . . . . . . . . . . . 5801 1 37 3JHNHA . 1 1 39 39 TYR H . . . . 1 1 39 39 TYR HA . . . 9.57 . . 0.5 . . . . . . . . . . . 5801 1 38 3JHNHA . 1 1 40 40 ILE H . . . . 1 1 40 40 ILE HA . . . 8.37 . . 0.5 . . . . . . . . . . . 5801 1 39 3JHNHA . 1 1 41 41 GLY H . . . . 1 1 41 41 GLY HA . . . 8.92 . . 0.5 . . . . . . . . . . . 5801 1 40 3JHNHA . 1 1 42 42 GLU H . . . . 1 1 42 42 GLU HA . . . 1.53 . . 0.5 . . . . . . . . . . . 5801 1 41 3JHNHA . 1 1 43 43 ARG H . . . . 1 1 43 43 ARG HA . . . 9.50 . . 0.5 . . . . . . . . . . . 5801 1 42 3JHNHA . 1 1 44 44 CYS H . . . . 1 1 44 44 CYS HA . . . 6.73 . . 0.5 . . . . . . . . . . . 5801 1 43 3JHNHA . 1 1 46 46 TYR H . . . . 1 1 46 46 TYR HA . . . 10.06 . . 0.5 . . . . . . . . . . . 5801 1 44 3JHNHA . 1 1 47 47 ARG H . . . . 1 1 47 47 ARG HA . . . 5.71 . . 0.5 . . . . . . . . . . . 5801 1 45 3JHNHA . 1 1 48 48 ASP H . . . . 1 1 48 48 ASP HA . . . 7.28 . . 0.5 . . . . . . . . . . . 5801 1 46 3JHNHA . 1 1 49 49 LEU H . . . . 1 1 49 49 LEU HA . . . 5.16 . . 0.5 . . . . . . . . . . . 5801 1 47 3JHNHA . 1 1 50 50 LYS H . . . . 1 1 50 50 LYS HA . . . 6.68 . . 0.5 . . . . . . . . . . . 5801 1 48 3JHNHA . 1 1 51 51 TRP H . . . . 1 1 51 51 TRP HA . . . 5.46 . . 0.5 . . . . . . . . . . . 5801 1 49 3JHNHA . 1 1 52 52 TRP H . . . . 1 1 52 52 TRP HA . . . 7.49 . . 0.5 . . . . . . . . . . . 5801 1 50 3JHNHA . 1 1 53 53 GLU H . . . . 1 1 53 53 GLU HA . . . 7.74 . . 0.5 . . . . . . . . . . . 5801 1 51 3JHNHA . 1 1 54 54 LEU H . . . . 1 1 54 54 LEU HA . . . 7.50 . . 0.5 . . . . . . . . . . . 5801 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_NOE_600 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE_600 _Heteronucl_NOE_list.Entry_ID 5801 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $cond_set_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type . _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 . . 1 $sample_1 . 5801 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 1 1 VAL N N 15 . 1 1 1 1 VAL H H 1 -1.755 0.053 . . . . . . . . . . 5801 1 2 . 1 1 2 2 VAL N N 15 . 1 1 2 2 VAL H H 1 -1.512 0.069 . . . . . . . . . . 5801 1 3 . 1 1 3 3 SER N N 15 . 1 1 3 3 SER H H 1 -1.220 0.196 . . . . . . . . . . 5801 1 4 . 1 1 4 4 HIS N N 15 . 1 1 4 4 HIS H H 1 -1.457 0.135 . . . . . . . . . . 5801 1 5 . 1 1 5 5 PHE N N 15 . 1 1 5 5 PHE H H 1 -0.741 0.075 . . . . . . . . . . 5801 1 6 . 1 1 6 6 ASN N N 15 . 1 1 6 6 ASN H H 1 -0.537 0.065 . . . . . . . . . . 5801 1 7 . 1 1 7 7 ASP N N 15 . 1 1 7 7 ASP H H 1 -0.486 0.054 . . . . . . . . . . 5801 1 8 . 1 1 8 8 CYS N N 15 . 1 1 8 8 CYS H H 1 -0.418 0.081 . . . . . . . . . . 5801 1 9 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 -0.338 0.036 . . . . . . . . . . 5801 1 10 . 1 1 11 11 SER N N 15 . 1 1 11 11 SER H H 1 -0.341 0.016 . . . . . . . . . . 5801 1 11 . 1 1 13 13 ASP N N 15 . 1 1 13 13 ASP H H 1 -0.391 0.044 . . . . . . . . . . 5801 1 12 . 1 1 14 14 GLY N N 15 . 1 1 14 14 GLY H H 1 -0.443 0.044 . . . . . . . . . . 5801 1 13 . 1 1 15 15 TYR N N 15 . 1 1 15 15 TYR H H 1 -0.252 0.011 . . . . . . . . . . 5801 1 14 . 1 1 16 16 CYS N N 15 . 1 1 16 16 CYS H H 1 -0.255 0.012 . . . . . . . . . . 5801 1 15 . 1 1 17 17 LEU N N 15 . 1 1 17 17 LEU H H 1 -0.274 0.011 . . . . . . . . . . 5801 1 16 . 1 1 18 18 HIS N N 15 . 1 1 18 18 HIS H H 1 -0.276 0.010 . . . . . . . . . . 5801 1 17 . 1 1 19 19 ASP N N 15 . 1 1 19 19 ASP H H 1 -0.253 0.008 . . . . . . . . . . 5801 1 18 . 1 1 20 20 GLY N N 15 . 1 1 20 20 GLY H H 1 -0.304 0.013 . . . . . . . . . . 5801 1 19 . 1 1 21 21 VAL N N 15 . 1 1 21 21 VAL H H 1 -0.248 0.013 . . . . . . . . . . 5801 1 20 . 1 1 22 22 CYS N N 15 . 1 1 22 22 CYS H H 1 -0.264 0.012 . . . . . . . . . . 5801 1 21 . 1 1 23 23 MET N N 15 . 1 1 23 23 MET H H 1 -0.235 0.016 . . . . . . . . . . 5801 1 22 . 1 1 24 24 TYR N N 15 . 1 1 24 24 TYR H H 1 -0.331 0.015 . . . . . . . . . . 5801 1 23 . 1 1 25 25 ILE N N 15 . 1 1 25 25 ILE H H 1 -0.330 0.016 . . . . . . . . . . 5801 1 24 . 1 1 26 26 GLU N N 15 . 1 1 26 26 GLU H H 1 -0.294 0.011 . . . . . . . . . . 5801 1 25 . 1 1 27 27 ALA N N 15 . 1 1 27 27 ALA H H 1 -0.328 0.010 . . . . . . . . . . 5801 1 26 . 1 1 28 28 LEU N N 15 . 1 1 28 28 LEU H H 1 -0.361 0.025 . . . . . . . . . . 5801 1 27 . 1 1 29 29 ASP N N 15 . 1 1 29 29 ASP H H 1 -0.365 0.014 . . . . . . . . . . 5801 1 28 . 1 1 30 30 LYS N N 15 . 1 1 30 30 LYS H H 1 -0.328 0.018 . . . . . . . . . . 5801 1 29 . 1 1 31 31 TYR N N 15 . 1 1 31 31 TYR H H 1 -0.344 0.031 . . . . . . . . . . 5801 1 30 . 1 1 32 32 ALA N N 15 . 1 1 32 32 ALA H H 1 -0.335 0.017 . . . . . . . . . . 5801 1 31 . 1 1 33 33 CYS N N 15 . 1 1 33 33 CYS H H 1 -0.314 0.019 . . . . . . . . . . 5801 1 32 . 1 1 34 34 ASN N N 15 . 1 1 34 34 ASN H H 1 -0.250 0.013 . . . . . . . . . . 5801 1 33 . 1 1 35 35 CYS N N 15 . 1 1 35 35 CYS H H 1 -0.281 0.011 . . . . . . . . . . 5801 1 34 . 1 1 36 36 VAL N N 15 . 1 1 36 36 VAL H H 1 -0.242 0.013 . . . . . . . . . . 5801 1 35 . 1 1 37 37 VAL N N 15 . 1 1 37 37 VAL H H 1 -0.279 0.010 . . . . . . . . . . 5801 1 36 . 1 1 38 38 GLY N N 15 . 1 1 38 38 GLY H H 1 -0.331 0.018 . . . . . . . . . . 5801 1 37 . 1 1 39 39 TYR N N 15 . 1 1 39 39 TYR H H 1 -0.268 0.011 . . . . . . . . . . 5801 1 38 . 1 1 40 40 ILE N N 15 . 1 1 40 40 ILE H H 1 -0.223 0.008 . . . . . . . . . . 5801 1 39 . 1 1 41 41 GLY N N 15 . 1 1 41 41 GLY H H 1 -0.323 0.018 . . . . . . . . . . 5801 1 40 . 1 1 42 42 GLU N N 15 . 1 1 42 42 GLU H H 1 -0.276 0.013 . . . . . . . . . . 5801 1 41 . 1 1 43 43 ARG N N 15 . 1 1 43 43 ARG H H 1 -0.237 0.015 . . . . . . . . . . 5801 1 42 . 1 1 44 44 CYS N N 15 . 1 1 44 44 CYS H H 1 -0.259 0.012 . . . . . . . . . . 5801 1 43 . 1 1 45 45 GLN N N 15 . 1 1 45 45 GLN H H 1 -0.272 0.014 . . . . . . . . . . 5801 1 44 . 1 1 46 46 TYR N N 15 . 1 1 46 46 TYR H H 1 -0.271 0.015 . . . . . . . . . . 5801 1 45 . 1 1 47 47 ARG N N 15 . 1 1 47 47 ARG H H 1 -0.282 0.011 . . . . . . . . . . 5801 1 46 . 1 1 48 48 ASP N N 15 . 1 1 48 48 ASP H H 1 -0.344 0.016 . . . . . . . . . . 5801 1 47 . 1 1 49 49 LEU N N 15 . 1 1 49 49 LEU H H 1 -0.408 0.019 . . . . . . . . . . 5801 1 48 . 1 1 50 50 LYS N N 15 . 1 1 50 50 LYS H H 1 -0.528 0.023 . . . . . . . . . . 5801 1 49 . 1 1 51 51 TRP N N 15 . 1 1 51 51 TRP H H 1 -0.541 0.022 . . . . . . . . . . 5801 1 50 . 1 1 52 52 TRP N N 15 . 1 1 52 52 TRP H H 1 -0.558 0.041 . . . . . . . . . . 5801 1 51 . 1 1 53 53 GLU N N 15 . 1 1 53 53 GLU H H 1 -0.726 0.046 . . . . . . . . . . 5801 1 52 . 1 1 54 54 LEU N N 15 . 1 1 54 54 LEU H H 1 -1.188 0.080 . . . . . . . . . . 5801 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_T1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1 _Heteronucl_T1_list.Entry_ID 5801 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $cond_set_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 $sample_1 . 5801 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 1 1 VAL N . . 1.01 0.0077 . . . . . 5801 1 2 . 1 1 2 2 VAL N . . 0.8374 0.0062 . . . . . 5801 1 3 . 1 1 3 3 SER N . . 0.6976 0.0131 . . . . . 5801 1 4 . 1 1 4 4 HIS N . . 0.8174 0.0187 . . . . . 5801 1 5 . 1 1 5 5 PHE N . . 0.5647 0.0099 . . . . . 5801 1 6 . 1 1 6 6 ASN N . . 0.5582 0.016 . . . . . 5801 1 7 . 1 1 7 7 ASP N . . 0.5555 0.0278 . . . . . 5801 1 8 . 1 1 8 8 CYS N . . 0.5744 0.0365 . . . . . 5801 1 9 . 1 1 10 10 LEU N . . 0.563 0.0204 . . . . . 5801 1 10 . 1 1 11 11 SER N . . 0.5273 0.0078 . . . . . 5801 1 11 . 1 1 13 13 ASP N . . 0.517 0.0272 . . . . . 5801 1 12 . 1 1 14 14 GLY N . . 0.5568 0.0181 . . . . . 5801 1 13 . 1 1 15 15 TYR N . . 0.5369 0.0085 . . . . . 5801 1 14 . 1 1 16 16 CYS N . . 0.5285 0.0065 . . . . . 5801 1 15 . 1 1 17 17 LEU N . . 0.5045 0.006 . . . . . 5801 1 16 . 1 1 18 18 HIS N . . 0.4882 0.0051 . . . . . 5801 1 17 . 1 1 19 19 ASP N . . 0.4892 0.0043 . . . . . 5801 1 18 . 1 1 20 20 GLY N . . 0.4969 0.0059 . . . . . 5801 1 19 . 1 1 21 21 VAL N . . 0.5244 0.008 . . . . . 5801 1 20 . 1 1 22 22 CYS N . . 0.5135 0.0057 . . . . . 5801 1 21 . 1 1 23 23 MET N . . 0.5171 0.0104 . . . . . 5801 1 22 . 1 1 24 24 TYR N . . 0.5245 0.0056 . . . . . 5801 1 23 . 1 1 25 25 ILE N . . 0.5218 0.0057 . . . . . 5801 1 24 . 1 1 26 26 GLU N . . 0.5299 0.0045 . . . . . 5801 1 25 . 1 1 27 27 ALA N . . 0.5087 0.0034 . . . . . 5801 1 26 . 1 1 28 28 LEU N . . 0.5307 0.0074 . . . . . 5801 1 27 . 1 1 29 29 ASP N . . 0.5339 0.0042 . . . . . 5801 1 28 . 1 1 30 30 LYS N . . 0.522 0.0061 . . . . . 5801 1 29 . 1 1 31 31 TYR N . . 0.5259 0.0124 . . . . . 5801 1 30 . 1 1 32 32 ALA N . . 0.5293 0.0069 . . . . . 5801 1 31 . 1 1 33 33 CYS N . . 0.5709 0.009 . . . . . 5801 1 32 . 1 1 34 34 ASN N . . 0.5366 0.0083 . . . . . 5801 1 33 . 1 1 35 35 CYS N . . 0.5406 0.0059 . . . . . 5801 1 34 . 1 1 36 36 VAL N . . 0.5096 0.0081 . . . . . 5801 1 35 . 1 1 37 37 VAL N . . 0.5192 0.0042 . . . . . 5801 1 36 . 1 1 38 38 GLY N . . 0.5279 0.0071 . . . . . 5801 1 37 . 1 1 39 39 TYR N . . 0.4849 0.0052 . . . . . 5801 1 38 . 1 1 40 40 ILE N . . 0.5066 0.0049 . . . . . 5801 1 39 . 1 1 41 41 GLY N . . 0.5368 0.008 . . . . . 5801 1 40 . 1 1 42 42 GLU N . . 0.4921 0.0074 . . . . . 5801 1 41 . 1 1 43 43 ARG N . . 0.5197 0.0099 . . . . . 5801 1 42 . 1 1 44 44 CYS N . . 0.4681 0.0064 . . . . . 5801 1 43 . 1 1 45 45 GLN N . . 0.4924 0.0075 . . . . . 5801 1 44 . 1 1 46 46 TYR N . . 0.4924 0.0075 . . . . . 5801 1 45 . 1 1 47 47 ARG N . . 0.5444 0.0054 . . . . . 5801 1 46 . 1 1 48 48 ASP N . . 0.5136 0.0057 . . . . . 5801 1 47 . 1 1 49 49 LEU N . . 0.5865 0.0054 . . . . . 5801 1 48 . 1 1 50 50 LYS N . . 0.5846 0.0041 . . . . . 5801 1 49 . 1 1 51 51 TRP N . . 0.5575 0.0037 . . . . . 5801 1 50 . 1 1 52 52 TRP N . . 0.569 0.0073 . . . . . 5801 1 51 . 1 1 53 53 GLU N . . 0.5923 0.0034 . . . . . 5801 1 52 . 1 1 54 54 LEU N . . 0.7744 0.0032 . . . . . 5801 1 stop_ save_