data_15730 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15730 _Entry.Title ; Solution structure of the folded domain of intermediate IIIa of Tick Carboxypeptidase Inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-04-15 _Entry.Accession_date 2008-04-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 David Pantoja . . . 15730 2 Francisco Blanco . . . 15730 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15730 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID IIIA . 15730 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15730 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 220 15730 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 2 . . 2010-05-26 2008-04-15 update BMRB 'update entity name' 15730 1 . . 2008-07-15 2008-04-15 original author 'original release' 15730 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K2Y 'BMRB Entry Tracking System' 15730 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15730 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18558717 _Citation.Full_citation . _Citation.Title 'The NMR structure and dynamics of the two-domain tick carboxypeptidase inhibitor reveal flexibility in its free form and stiffness upon binding to human carboxypeptidase B' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 27 _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 7066 _Citation.Page_last 7078 _Citation.Year 2008 _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 David Pantoja-Uceda . . . 15730 1 2 'Joan L.' Arolas . . . 15730 1 3 Pascal Garcia . . . 15730 1 4 Eva Lopez-Hernandez . . . 15730 1 5 Daniel Padro . . . 15730 1 6 'Francesc X.' Aviles . . . 15730 1 7 Francisco Blanco . . . 15730 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15730 _Assembly.ID 1 _Assembly.Name 'intermediate IIIa of Tick Carboxypeptidase Inhibitor' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 15730 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 disulphide single . 1 entity 1 CYS 3 3 SG . 1 entity 1 CYS 31 31 SG . entity 3 cys SG . entity 31 cys SG 15730 1 2 disulphide single . 1 entity 1 CYS 10 10 SG . 1 entity 1 CYS 27 27 SG . entity 10 cys SG . entity 27 cys SG 15730 1 3 disulphide single . 1 entity 1 CYS 16 16 SG . 1 entity 1 CYS 32 32 SG . entity 16 cys SG . entity 32 cys SG 15730 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 15730 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'intermediate IIIa of Tick Carboxypeptidase Inhibitor' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NECVSKGFGCLPQSDCPQEA RLSYGGCSTVCCDLSKLTG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4060.599 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15372 . TCI . . . . . 100.00 75 100.00 100.00 9.89e-18 . . . . 15730 1 2 no BMRB 15729 . TCI . . . . . 100.00 75 100.00 100.00 9.89e-18 . . . . 15730 1 3 no PDB 1ZLH . "Crystal Structure Of The Tick Carboxypeptidase Inhibitor In Complex With Bovine Carboxypeptidase A" . . . . . 100.00 75 100.00 100.00 9.89e-18 . . . . 15730 1 4 no PDB 1ZLI . "Crystal Structure Of The Tick Carboxypeptidase Inhibitor In Complex With Human Carboxypeptidase B" . . . . . 100.00 75 100.00 100.00 9.89e-18 . . . . 15730 1 5 no PDB 2JTO . "Solution Structure Of Tick Carboxypeptidase Inhibitor" . . . . . 100.00 75 100.00 100.00 9.89e-18 . . . . 15730 1 6 no PDB 2K2X . "Solution Structure Of Tick Carboxypeptidase Inhibitor At Ph 3.5" . . . . . 100.00 75 100.00 100.00 9.89e-18 . . . . 15730 1 7 no PDB 2K2Y . "Solution Structure Of The Folded Domain Of Intermediate Iiia Of Tick Carboxypeptidase Inhibitor" . . . . . 100.00 39 100.00 100.00 3.77e-18 . . . . 15730 1 8 no PDB 3D4U . "Bovine Thrombin-Activatable Fibrinolysis Inhibitor (Tafia) In Complex With Tick-Derived Carboxypeptidase Inhibitor." . . . . . 100.00 74 100.00 100.00 1.02e-17 . . . . 15730 1 9 no PDB 3LMS . "Structure Of Human Activated Thrombin-Activatable Fibrinolys Inhibitor, Tafia, In Complex With Tick-Derived Funnelin Inh Tci." . . . . . 100.00 74 100.00 100.00 1.02e-17 . . . . 15730 1 10 no PDB 3OSL . "Structure Of Bovine Thrombin-Activatable Fibrinolysis Inhibitor In Complex With Tick Carboxypeptidase Inhibitor" . . . . . 100.00 74 100.00 100.00 1.02e-17 . . . . 15730 1 11 no GB AAW72225 . "carboxypeptidase inhibitor precursor [Rhipicephalus bursa]" . . . . . 100.00 97 100.00 100.00 4.49e-18 . . . . 15730 1 12 no SP Q5EPH2 . "RecName: Full=Carboxypeptidase inhibitor; AltName: Full=TCI; Flags: Precursor" . . . . . 100.00 97 100.00 100.00 4.49e-18 . . . . 15730 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 . ASN . 15730 1 2 . GLU . 15730 1 3 . CYS . 15730 1 4 . VAL . 15730 1 5 . SER . 15730 1 6 . LYS . 15730 1 7 . GLY . 15730 1 8 . PHE . 15730 1 9 . GLY . 15730 1 10 . CYS . 15730 1 11 . LEU . 15730 1 12 . PRO . 15730 1 13 . GLN . 15730 1 14 . SER . 15730 1 15 . ASP . 15730 1 16 . CYS . 15730 1 17 . PRO . 15730 1 18 . GLN . 15730 1 19 . GLU . 15730 1 20 . ALA . 15730 1 21 . ARG . 15730 1 22 . LEU . 15730 1 23 . SER . 15730 1 24 . TYR . 15730 1 25 . GLY . 15730 1 26 . GLY . 15730 1 27 . CYS . 15730 1 28 . SER . 15730 1 29 . THR . 15730 1 30 . VAL . 15730 1 31 . CYS . 15730 1 32 . CYS . 15730 1 33 . ASP . 15730 1 34 . LEU . 15730 1 35 . SER . 15730 1 36 . LYS . 15730 1 37 . LEU . 15730 1 38 . THR . 15730 1 39 . GLY . 15730 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 . ASN 1 1 15730 1 . GLU 2 2 15730 1 . CYS 3 3 15730 1 . VAL 4 4 15730 1 . SER 5 5 15730 1 . LYS 6 6 15730 1 . GLY 7 7 15730 1 . PHE 8 8 15730 1 . GLY 9 9 15730 1 . CYS 10 10 15730 1 . LEU 11 11 15730 1 . PRO 12 12 15730 1 . GLN 13 13 15730 1 . SER 14 14 15730 1 . ASP 15 15 15730 1 . CYS 16 16 15730 1 . PRO 17 17 15730 1 . GLN 18 18 15730 1 . GLU 19 19 15730 1 . ALA 20 20 15730 1 . ARG 21 21 15730 1 . LEU 22 22 15730 1 . SER 23 23 15730 1 . TYR 24 24 15730 1 . GLY 25 25 15730 1 . GLY 26 26 15730 1 . CYS 27 27 15730 1 . SER 28 28 15730 1 . THR 29 29 15730 1 . VAL 30 30 15730 1 . CYS 31 31 15730 1 . CYS 32 32 15730 1 . ASP 33 33 15730 1 . LEU 34 34 15730 1 . SER 35 35 15730 1 . LYS 36 36 15730 1 . LEU 37 37 15730 1 . THR 38 38 15730 1 . GLY 39 39 15730 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 15730 _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 $entity . 67831 organism . 'Rhipecphalus bursa' . . . Eukaryota Metazoa Rhipecphalus bursa . . . . . . . . . . . . . . . . . . . . . 15730 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 15730 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pBAT-4-OmpA . . . . . . 15730 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15730 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 IIIA 'natural abundance' . . 1 $entity . . 1.00 . . mM . . . . 15730 1 2 D2O . . . . . . . 5 . . % . . . . 15730 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15730 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15730 _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 'ionic strength' . . M 15730 1 pH 3.5 . pH 15730 1 pressure 1 . atm 15730 1 temperature 298 . K 15730 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15730 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15730 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15730 1 processing 15730 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15730 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 15730 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15730 2 'peak picking' 15730 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15730 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15730 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15730 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15730 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15730 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 15730 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 15730 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15730 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15730 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15730 _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 0.00 internal direct 1.000000000 . . . . . . . . . 15730 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15730 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-1H TOCSY' . . . 15730 1 2 '2D 1H-1H NOESY' . . . 15730 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 ASN HA H 1 3.969 . . 1 . . . . 1 ASN HA . 15730 1 2 . 1 1 1 1 ASN HB2 H 1 3.092 . . 2 . . . . 1 ASN HB2 . 15730 1 3 . 1 1 1 1 ASN HB3 H 1 2.885 . . 2 . . . . 1 ASN HB3 . 15730 1 4 . 1 1 1 1 ASN HD21 H 1 7.636 . . 2 . . . . 1 ASN HD21 . 15730 1 5 . 1 1 1 1 ASN HD22 H 1 5.676 . . 2 . . . . 1 ASN HD22 . 15730 1 6 . 1 1 2 2 GLU H H 1 9.059 . . 1 . . . . 2 GLU H . 15730 1 7 . 1 1 2 2 GLU HA H 1 3.857 . . 1 . . . . 2 GLU HA . 15730 1 8 . 1 1 2 2 GLU HB2 H 1 2.110 . . 2 . . . . 2 GLU HB2 . 15730 1 9 . 1 1 2 2 GLU HB3 H 1 1.976 . . 2 . . . . 2 GLU HB3 . 15730 1 10 . 1 1 2 2 GLU HG3 H 1 2.202 . . 2 . . . . 2 GLU HG3 . 15730 1 11 . 1 1 3 3 CYS H H 1 8.529 . . 1 . . . . 3 CYS H . 15730 1 12 . 1 1 3 3 CYS HA H 1 3.928 . . 1 . . . . 3 CYS HA . 15730 1 13 . 1 1 3 3 CYS HB2 H 1 3.106 . . 2 . . . . 3 CYS HB2 . 15730 1 14 . 1 1 3 3 CYS HB3 H 1 2.966 . . 2 . . . . 3 CYS HB3 . 15730 1 15 . 1 1 4 4 VAL H H 1 7.279 . . 1 . . . . 4 VAL H . 15730 1 16 . 1 1 4 4 VAL HA H 1 3.906 . . 1 . . . . 4 VAL HA . 15730 1 17 . 1 1 4 4 VAL HB H 1 1.627 . . 1 . . . . 4 VAL HB . 15730 1 18 . 1 1 4 4 VAL HG11 H 1 0.893 . . 2 . . . . 4 VAL HG1 . 15730 1 19 . 1 1 4 4 VAL HG12 H 1 0.893 . . 2 . . . . 4 VAL HG1 . 15730 1 20 . 1 1 4 4 VAL HG13 H 1 0.893 . . 2 . . . . 4 VAL HG1 . 15730 1 21 . 1 1 4 4 VAL HG21 H 1 0.945 . . 2 . . . . 4 VAL HG2 . 15730 1 22 . 1 1 4 4 VAL HG22 H 1 0.945 . . 2 . . . . 4 VAL HG2 . 15730 1 23 . 1 1 4 4 VAL HG23 H 1 0.945 . . 2 . . . . 4 VAL HG2 . 15730 1 24 . 1 1 5 5 SER H H 1 8.564 . . 1 . . . . 5 SER H . 15730 1 25 . 1 1 5 5 SER HA H 1 4.120 . . 1 . . . . 5 SER HA . 15730 1 26 . 1 1 5 5 SER HB2 H 1 3.869 . . 2 . . . . 5 SER HB2 . 15730 1 27 . 1 1 5 5 SER HB3 H 1 3.869 . . 2 . . . . 5 SER HB3 . 15730 1 28 . 1 1 6 6 LYS H H 1 7.586 . . 1 . . . . 6 LYS H . 15730 1 29 . 1 1 6 6 LYS HA H 1 4.023 . . 1 . . . . 6 LYS HA . 15730 1 30 . 1 1 6 6 LYS HB2 H 1 1.755 . . 2 . . . . 6 LYS HB2 . 15730 1 31 . 1 1 6 6 LYS HB3 H 1 1.614 . . 2 . . . . 6 LYS HB3 . 15730 1 32 . 1 1 6 6 LYS HG2 H 1 1.117 . . 2 . . . . 6 LYS HG2 . 15730 1 33 . 1 1 6 6 LYS HG3 H 1 0.769 . . 2 . . . . 6 LYS HG3 . 15730 1 34 . 1 1 7 7 GLY H H 1 7.705 . . 1 . . . . 7 GLY H . 15730 1 35 . 1 1 7 7 GLY HA2 H 1 3.757 . . 2 . . . . 7 GLY HA2 . 15730 1 36 . 1 1 7 7 GLY HA3 H 1 3.487 . . 2 . . . . 7 GLY HA3 . 15730 1 37 . 1 1 8 8 PHE H H 1 7.576 . . 1 . . . . 8 PHE H . 15730 1 38 . 1 1 8 8 PHE HA H 1 5.050 . . 1 . . . . 8 PHE HA . 15730 1 39 . 1 1 8 8 PHE HB2 H 1 3.525 . . 2 . . . . 8 PHE HB2 . 15730 1 40 . 1 1 8 8 PHE HB3 H 1 2.836 . . 2 . . . . 8 PHE HB3 . 15730 1 41 . 1 1 8 8 PHE HD1 H 1 7.123 . . 3 . . . . 8 PHE HD1 . 15730 1 42 . 1 1 8 8 PHE HD2 H 1 7.123 . . 3 . . . . 8 PHE HD2 . 15730 1 43 . 1 1 8 8 PHE HE1 H 1 7.210 . . 3 . . . . 8 PHE HE1 . 15730 1 44 . 1 1 8 8 PHE HE2 H 1 7.210 . . 3 . . . . 8 PHE HE2 . 15730 1 45 . 1 1 9 9 GLY H H 1 7.746 . . 1 . . . . 9 GLY H . 15730 1 46 . 1 1 9 9 GLY HA2 H 1 4.505 . . 2 . . . . 9 GLY HA2 . 15730 1 47 . 1 1 9 9 GLY HA3 H 1 3.688 . . 2 . . . . 9 GLY HA3 . 15730 1 48 . 1 1 10 10 CYS H H 1 8.493 . . 1 . . . . 10 CYS H . 15730 1 49 . 1 1 10 10 CYS HA H 1 5.537 . . 1 . . . . 10 CYS HA . 15730 1 50 . 1 1 10 10 CYS HB2 H 1 2.974 . . 2 . . . . 10 CYS HB2 . 15730 1 51 . 1 1 10 10 CYS HB3 H 1 2.571 . . 2 . . . . 10 CYS HB3 . 15730 1 52 . 1 1 11 11 LEU H H 1 9.177 . . 1 . . . . 11 LEU H . 15730 1 53 . 1 1 11 11 LEU HA H 1 4.896 . . 1 . . . . 11 LEU HA . 15730 1 54 . 1 1 11 11 LEU HB2 H 1 1.194 . . 2 . . . . 11 LEU HB2 . 15730 1 55 . 1 1 11 11 LEU HB3 H 1 1.418 . . 2 . . . . 11 LEU HB3 . 15730 1 56 . 1 1 11 11 LEU HD11 H 1 0.806 . . 2 . . . . 11 LEU HD1 . 15730 1 57 . 1 1 11 11 LEU HD12 H 1 0.806 . . 2 . . . . 11 LEU HD1 . 15730 1 58 . 1 1 11 11 LEU HD13 H 1 0.806 . . 2 . . . . 11 LEU HD1 . 15730 1 59 . 1 1 11 11 LEU HD21 H 1 0.938 . . 2 . . . . 11 LEU HD2 . 15730 1 60 . 1 1 11 11 LEU HD22 H 1 0.938 . . 2 . . . . 11 LEU HD2 . 15730 1 61 . 1 1 11 11 LEU HD23 H 1 0.938 . . 2 . . . . 11 LEU HD2 . 15730 1 62 . 1 1 11 11 LEU HG H 1 1.510 . . 1 . . . . 11 LEU HG . 15730 1 63 . 1 1 12 12 PRO HA H 1 4.272 . . 1 . . . . 12 PRO HA . 15730 1 64 . 1 1 12 12 PRO HB2 H 1 2.340 . . 2 . . . . 12 PRO HB2 . 15730 1 65 . 1 1 12 12 PRO HD2 H 1 3.788 . . 2 . . . . 12 PRO HD2 . 15730 1 66 . 1 1 12 12 PRO HD3 H 1 3.512 . . 2 . . . . 12 PRO HD3 . 15730 1 67 . 1 1 12 12 PRO HG2 H 1 1.912 . . 2 . . . . 12 PRO HG2 . 15730 1 68 . 1 1 12 12 PRO HG3 H 1 2.019 . . 2 . . . . 12 PRO HG3 . 15730 1 69 . 1 1 13 13 GLN H H 1 9.280 . . 1 . . . . 13 GLN H . 15730 1 70 . 1 1 13 13 GLN HA H 1 3.629 . . 1 . . . . 13 GLN HA . 15730 1 71 . 1 1 13 13 GLN HB2 H 1 1.989 . . 2 . . . . 13 GLN HB2 . 15730 1 72 . 1 1 13 13 GLN HB3 H 1 1.937 . . 2 . . . . 13 GLN HB3 . 15730 1 73 . 1 1 13 13 GLN HG2 H 1 2.351 . . 2 . . . . 13 GLN HG2 . 15730 1 74 . 1 1 13 13 GLN HG3 H 1 2.174 . . 2 . . . . 13 GLN HG3 . 15730 1 75 . 1 1 14 14 SER H H 1 8.203 . . 1 . . . . 14 SER H . 15730 1 76 . 1 1 14 14 SER HA H 1 3.947 . . 1 . . . . 14 SER HA . 15730 1 77 . 1 1 14 14 SER HB2 H 1 3.816 . . 2 . . . . 14 SER HB2 . 15730 1 78 . 1 1 14 14 SER HB3 H 1 3.720 . . 2 . . . . 14 SER HB3 . 15730 1 79 . 1 1 15 15 ASP H H 1 7.721 . . 1 . . . . 15 ASP H . 15730 1 80 . 1 1 15 15 ASP HA H 1 4.758 . . 1 . . . . 15 ASP HA . 15730 1 81 . 1 1 15 15 ASP HB2 H 1 2.916 . . 2 . . . . 15 ASP HB2 . 15730 1 82 . 1 1 15 15 ASP HB3 H 1 2.501 . . 2 . . . . 15 ASP HB3 . 15730 1 83 . 1 1 16 16 CYS H H 1 7.288 . . 1 . . . . 16 CYS H . 15730 1 84 . 1 1 16 16 CYS HA H 1 5.089 . . 1 . . . . 16 CYS HA . 15730 1 85 . 1 1 16 16 CYS HB2 H 1 3.082 . . 2 . . . . 16 CYS HB2 . 15730 1 86 . 1 1 16 16 CYS HB3 H 1 2.224 . . 2 . . . . 16 CYS HB3 . 15730 1 87 . 1 1 17 17 PRO HA H 1 4.378 . . 1 . . . . 17 PRO HA . 15730 1 88 . 1 1 17 17 PRO HB2 H 1 2.348 . . 2 . . . . 17 PRO HB2 . 15730 1 89 . 1 1 17 17 PRO HB3 H 1 2.223 . . 2 . . . . 17 PRO HB3 . 15730 1 90 . 1 1 17 17 PRO HD2 H 1 3.772 . . 2 . . . . 17 PRO HD2 . 15730 1 91 . 1 1 17 17 PRO HD3 H 1 3.411 . . 2 . . . . 17 PRO HD3 . 15730 1 92 . 1 1 17 17 PRO HG2 H 1 1.866 . . 2 . . . . 17 PRO HG2 . 15730 1 93 . 1 1 17 17 PRO HG3 H 1 1.945 . . 2 . . . . 17 PRO HG3 . 15730 1 94 . 1 1 18 18 GLN H H 1 8.730 . . 1 . . . . 18 GLN H . 15730 1 95 . 1 1 18 18 GLN HA H 1 3.438 . . 1 . . . . 18 GLN HA . 15730 1 96 . 1 1 18 18 GLN HB2 H 1 1.924 . . 2 . . . . 18 GLN HB2 . 15730 1 97 . 1 1 18 18 GLN HB3 H 1 1.860 . . 2 . . . . 18 GLN HB3 . 15730 1 98 . 1 1 18 18 GLN HG2 H 1 2.292 . . 2 . . . . 18 GLN HG2 . 15730 1 99 . 1 1 18 18 GLN HG3 H 1 2.039 . . 2 . . . . 18 GLN HG3 . 15730 1 100 . 1 1 19 19 GLU H H 1 9.154 . . 1 . . . . 19 GLU H . 15730 1 101 . 1 1 19 19 GLU HA H 1 4.099 . . 1 . . . . 19 GLU HA . 15730 1 102 . 1 1 19 19 GLU HB2 H 1 2.002 . . 2 . . . . 19 GLU HB2 . 15730 1 103 . 1 1 19 19 GLU HG2 H 1 2.285 . . 2 . . . . 19 GLU HG2 . 15730 1 104 . 1 1 20 20 ALA H H 1 8.185 . . 1 . . . . 20 ALA H . 15730 1 105 . 1 1 20 20 ALA HA H 1 4.405 . . 1 . . . . 20 ALA HA . 15730 1 106 . 1 1 20 20 ALA HB1 H 1 1.395 . . 1 . . . . 20 ALA HB . 15730 1 107 . 1 1 20 20 ALA HB2 H 1 1.395 . . 1 . . . . 20 ALA HB . 15730 1 108 . 1 1 20 20 ALA HB3 H 1 1.395 . . 1 . . . . 20 ALA HB . 15730 1 109 . 1 1 21 21 ARG H H 1 7.038 . . 1 . . . . 21 ARG H . 15730 1 110 . 1 1 21 21 ARG HA H 1 4.475 . . 1 . . . . 21 ARG HA . 15730 1 111 . 1 1 21 21 ARG HB2 H 1 1.714 . . 2 . . . . 21 ARG HB2 . 15730 1 112 . 1 1 21 21 ARG HB3 H 1 1.714 . . 2 . . . . 21 ARG HB3 . 15730 1 113 . 1 1 21 21 ARG HD2 H 1 3.140 . . 2 . . . . 21 ARG HD2 . 15730 1 114 . 1 1 21 21 ARG HD3 H 1 2.953 . . 2 . . . . 21 ARG HD3 . 15730 1 115 . 1 1 21 21 ARG HE H 1 6.891 . . 1 . . . . 21 ARG HE . 15730 1 116 . 1 1 21 21 ARG HG2 H 1 1.842 . . 2 . . . . 21 ARG HG2 . 15730 1 117 . 1 1 21 21 ARG HG3 H 1 1.400 . . 2 . . . . 21 ARG HG3 . 15730 1 118 . 1 1 22 22 LEU H H 1 8.400 . . 1 . . . . 22 LEU H . 15730 1 119 . 1 1 22 22 LEU HA H 1 4.506 . . 1 . . . . 22 LEU HA . 15730 1 120 . 1 1 22 22 LEU HB2 H 1 0.915 . . 2 . . . . 22 LEU HB2 . 15730 1 121 . 1 1 22 22 LEU HB3 H 1 0.915 . . 2 . . . . 22 LEU HB3 . 15730 1 122 . 1 1 22 22 LEU HD11 H 1 0.456 . . 2 . . . . 22 LEU HD1 . 15730 1 123 . 1 1 22 22 LEU HD12 H 1 0.456 . . 2 . . . . 22 LEU HD1 . 15730 1 124 . 1 1 22 22 LEU HD13 H 1 0.456 . . 2 . . . . 22 LEU HD1 . 15730 1 125 . 1 1 22 22 LEU HD21 H 1 -0.099 . . 2 . . . . 22 LEU HD2 . 15730 1 126 . 1 1 22 22 LEU HD22 H 1 -0.099 . . 2 . . . . 22 LEU HD2 . 15730 1 127 . 1 1 22 22 LEU HD23 H 1 -0.099 . . 2 . . . . 22 LEU HD2 . 15730 1 128 . 1 1 22 22 LEU HG H 1 1.169 . . 1 . . . . 22 LEU HG . 15730 1 129 . 1 1 23 23 SER H H 1 8.250 . . 1 . . . . 23 SER H . 15730 1 130 . 1 1 23 23 SER HA H 1 4.229 . . 1 . . . . 23 SER HA . 15730 1 131 . 1 1 23 23 SER HB2 H 1 3.677 . . 2 . . . . 23 SER HB2 . 15730 1 132 . 1 1 23 23 SER HB3 H 1 3.622 . . 2 . . . . 23 SER HB3 . 15730 1 133 . 1 1 24 24 TYR H H 1 5.971 . . 1 . . . . 24 TYR H . 15730 1 134 . 1 1 24 24 TYR HA H 1 4.468 . . 1 . . . . 24 TYR HA . 15730 1 135 . 1 1 24 24 TYR HB2 H 1 2.945 . . 2 . . . . 24 TYR HB2 . 15730 1 136 . 1 1 24 24 TYR HB3 H 1 2.887 . . 2 . . . . 24 TYR HB3 . 15730 1 137 . 1 1 24 24 TYR HD1 H 1 7.056 . . 3 . . . . 24 TYR HD1 . 15730 1 138 . 1 1 24 24 TYR HD2 H 1 7.056 . . 3 . . . . 24 TYR HD2 . 15730 1 139 . 1 1 24 24 TYR HE1 H 1 6.812 . . 3 . . . . 24 TYR HE1 . 15730 1 140 . 1 1 24 24 TYR HE2 H 1 6.812 . . 3 . . . . 24 TYR HE2 . 15730 1 141 . 1 1 25 25 GLY H H 1 8.867 . . 1 . . . . 25 GLY H . 15730 1 142 . 1 1 25 25 GLY HA2 H 1 4.320 . . 2 . . . . 25 GLY HA2 . 15730 1 143 . 1 1 25 25 GLY HA3 H 1 3.881 . . 2 . . . . 25 GLY HA3 . 15730 1 144 . 1 1 26 26 GLY H H 1 8.066 . . 1 . . . . 26 GLY H . 15730 1 145 . 1 1 26 26 GLY HA2 H 1 4.692 . . 2 . . . . 26 GLY HA2 . 15730 1 146 . 1 1 26 26 GLY HA3 H 1 3.455 . . 2 . . . . 26 GLY HA3 . 15730 1 147 . 1 1 27 27 CYS H H 1 8.929 . . 1 . . . . 27 CYS H . 15730 1 148 . 1 1 27 27 CYS HA H 1 4.944 . . 1 . . . . 27 CYS HA . 15730 1 149 . 1 1 27 27 CYS HB2 H 1 2.660 . . 2 . . . . 27 CYS HB2 . 15730 1 150 . 1 1 27 27 CYS HB3 H 1 2.575 . . 2 . . . . 27 CYS HB3 . 15730 1 151 . 1 1 28 28 SER H H 1 9.181 . . 1 . . . . 28 SER H . 15730 1 152 . 1 1 28 28 SER HA H 1 4.433 . . 1 . . . . 28 SER HA . 15730 1 153 . 1 1 28 28 SER HB2 H 1 3.851 . . 2 . . . . 28 SER HB2 . 15730 1 154 . 1 1 28 28 SER HB3 H 1 3.907 . . 2 . . . . 28 SER HB3 . 15730 1 155 . 1 1 29 29 THR H H 1 6.811 . . 1 . . . . 29 THR H . 15730 1 156 . 1 1 29 29 THR HA H 1 4.284 . . 1 . . . . 29 THR HA . 15730 1 157 . 1 1 29 29 THR HB H 1 4.441 . . 1 . . . . 29 THR HB . 15730 1 158 . 1 1 29 29 THR HG21 H 1 1.054 . . 1 . . . . 29 THR HG2 . 15730 1 159 . 1 1 29 29 THR HG22 H 1 1.054 . . 1 . . . . 29 THR HG2 . 15730 1 160 . 1 1 29 29 THR HG23 H 1 1.054 . . 1 . . . . 29 THR HG2 . 15730 1 161 . 1 1 30 30 VAL H H 1 8.340 . . 1 . . . . 30 VAL H . 15730 1 162 . 1 1 30 30 VAL HA H 1 4.444 . . 1 . . . . 30 VAL HA . 15730 1 163 . 1 1 30 30 VAL HB H 1 2.100 . . 1 . . . . 30 VAL HB . 15730 1 164 . 1 1 30 30 VAL HG11 H 1 0.954 . . 2 . . . . 30 VAL HG1 . 15730 1 165 . 1 1 30 30 VAL HG12 H 1 0.954 . . 2 . . . . 30 VAL HG1 . 15730 1 166 . 1 1 30 30 VAL HG13 H 1 0.954 . . 2 . . . . 30 VAL HG1 . 15730 1 167 . 1 1 30 30 VAL HG21 H 1 0.854 . . 2 . . . . 30 VAL HG2 . 15730 1 168 . 1 1 30 30 VAL HG22 H 1 0.854 . . 2 . . . . 30 VAL HG2 . 15730 1 169 . 1 1 30 30 VAL HG23 H 1 0.854 . . 2 . . . . 30 VAL HG2 . 15730 1 170 . 1 1 31 31 CYS H H 1 8.636 . . 1 . . . . 31 CYS H . 15730 1 171 . 1 1 31 31 CYS HA H 1 4.955 . . 1 . . . . 31 CYS HA . 15730 1 172 . 1 1 31 31 CYS HB2 H 1 2.978 . . 2 . . . . 31 CYS HB2 . 15730 1 173 . 1 1 31 31 CYS HB3 H 1 2.849 . . 2 . . . . 31 CYS HB3 . 15730 1 174 . 1 1 32 32 CYS H H 1 9.685 . . 1 . . . . 32 CYS H . 15730 1 175 . 1 1 32 32 CYS HA H 1 5.068 . . 1 . . . . 32 CYS HA . 15730 1 176 . 1 1 32 32 CYS HB2 H 1 3.010 . . 2 . . . . 32 CYS HB2 . 15730 1 177 . 1 1 32 32 CYS HB3 H 1 2.473 . . 2 . . . . 32 CYS HB3 . 15730 1 178 . 1 1 33 33 ASP H H 1 9.246 . . 1 . . . . 33 ASP H . 15730 1 179 . 1 1 33 33 ASP HA H 1 4.846 . . 1 . . . . 33 ASP HA . 15730 1 180 . 1 1 33 33 ASP HB2 H 1 2.879 . . 2 . . . . 33 ASP HB2 . 15730 1 181 . 1 1 33 33 ASP HB3 H 1 2.149 . . 2 . . . . 33 ASP HB3 . 15730 1 182 . 1 1 34 34 LEU H H 1 7.981 . . 1 . . . . 34 LEU H . 15730 1 183 . 1 1 34 34 LEU HA H 1 3.916 . . 1 . . . . 34 LEU HA . 15730 1 184 . 1 1 34 34 LEU HB2 H 1 1.872 . . 2 . . . . 34 LEU HB2 . 15730 1 185 . 1 1 34 34 LEU HB3 H 1 1.593 . . 2 . . . . 34 LEU HB3 . 15730 1 186 . 1 1 34 34 LEU HD11 H 1 0.887 . . 2 . . . . 34 LEU HD1 . 15730 1 187 . 1 1 34 34 LEU HD12 H 1 0.887 . . 2 . . . . 34 LEU HD1 . 15730 1 188 . 1 1 34 34 LEU HD13 H 1 0.887 . . 2 . . . . 34 LEU HD1 . 15730 1 189 . 1 1 34 34 LEU HD21 H 1 0.777 . . 2 . . . . 34 LEU HD2 . 15730 1 190 . 1 1 34 34 LEU HD22 H 1 0.777 . . 2 . . . . 34 LEU HD2 . 15730 1 191 . 1 1 34 34 LEU HD23 H 1 0.777 . . 2 . . . . 34 LEU HD2 . 15730 1 192 . 1 1 34 34 LEU HG H 1 1.773 . . 1 . . . . 34 LEU HG . 15730 1 193 . 1 1 35 35 SER H H 1 8.426 . . 1 . . . . 35 SER H . 15730 1 194 . 1 1 35 35 SER HA H 1 4.296 . . 1 . . . . 35 SER HA . 15730 1 195 . 1 1 35 35 SER HB2 H 1 3.979 . . 2 . . . . 35 SER HB2 . 15730 1 196 . 1 1 36 36 LYS H H 1 7.591 . . 1 . . . . 36 LYS H . 15730 1 197 . 1 1 36 36 LYS HA H 1 4.294 . . 1 . . . . 36 LYS HA . 15730 1 198 . 1 1 36 36 LYS HB2 H 1 1.706 . . 2 . . . . 36 LYS HB2 . 15730 1 199 . 1 1 36 36 LYS HB3 H 1 1.942 . . 2 . . . . 36 LYS HB3 . 15730 1 200 . 1 1 36 36 LYS HG2 H 1 1.268 . . 2 . . . . 36 LYS HG2 . 15730 1 201 . 1 1 36 36 LYS HG3 H 1 1.395 . . 2 . . . . 36 LYS HG3 . 15730 1 202 . 1 1 37 37 LEU H H 1 7.356 . . 1 . . . . 37 LEU H . 15730 1 203 . 1 1 37 37 LEU HA H 1 4.286 . . 1 . . . . 37 LEU HA . 15730 1 204 . 1 1 37 37 LEU HB2 H 1 1.745 . . 2 . . . . 37 LEU HB2 . 15730 1 205 . 1 1 37 37 LEU HB3 H 1 1.698 . . 2 . . . . 37 LEU HB3 . 15730 1 206 . 1 1 37 37 LEU HD11 H 1 0.904 . . 2 . . . . 37 LEU HD1 . 15730 1 207 . 1 1 37 37 LEU HD12 H 1 0.904 . . 2 . . . . 37 LEU HD1 . 15730 1 208 . 1 1 37 37 LEU HD13 H 1 0.904 . . 2 . . . . 37 LEU HD1 . 15730 1 209 . 1 1 37 37 LEU HD21 H 1 0.785 . . 2 . . . . 37 LEU HD2 . 15730 1 210 . 1 1 37 37 LEU HD22 H 1 0.785 . . 2 . . . . 37 LEU HD2 . 15730 1 211 . 1 1 37 37 LEU HD23 H 1 0.785 . . 2 . . . . 37 LEU HD2 . 15730 1 212 . 1 1 37 37 LEU HG H 1 1.594 . . 1 . . . . 37 LEU HG . 15730 1 213 . 1 1 38 38 THR H H 1 7.898 . . 1 . . . . 38 THR H . 15730 1 214 . 1 1 38 38 THR HA H 1 4.223 . . 1 . . . . 38 THR HA . 15730 1 215 . 1 1 38 38 THR HB H 1 4.207 . . 1 . . . . 38 THR HB . 15730 1 216 . 1 1 38 38 THR HG21 H 1 1.152 . . 1 . . . . 38 THR HG2 . 15730 1 217 . 1 1 38 38 THR HG22 H 1 1.152 . . 1 . . . . 38 THR HG2 . 15730 1 218 . 1 1 38 38 THR HG23 H 1 1.152 . . 1 . . . . 38 THR HG2 . 15730 1 219 . 1 1 39 39 GLY H H 1 8.286 . . 1 . . . . 39 GLY H . 15730 1 220 . 1 1 39 39 GLY HA2 H 1 3.930 . . 2 . . . . 39 GLY HA2 . 15730 1 stop_ save_