data_15731 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15731 _Entry.Title ; Solution structure of the folded domain of intermediate IIIb 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 . . . 15731 2 Francisco Blanco . . . 15731 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' . 15731 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID IIIB . 15731 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15731 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 226 15731 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 . . 2010-05-27 2008-04-15 update BMRB 'update entity/assembly name' 15731 1 . . 2008-07-15 2008-04-15 original author 'original release' 15731 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K2Z 'BMRB Entry Tracking System' 15731 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15731 _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 'in preparation' _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 . . . 15731 1 2 'Joan L.' Arolas . . . 15731 1 3 Pascal Garcia . . . 15731 1 4 Eva Lopez-Hernandez . . . 15731 1 5 Daniel Padro . . . 15731 1 6 'Francesc X' Aviles . . . 15731 1 7 Francisco Blanco . . . 15731 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15731 _Assembly.ID 1 _Assembly.Name '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 'intermediate IIIb' 1 $entity A . yes native no no . . . 15731 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 4 4 SG . 1 entity 1 CYS 34 34 SG 1 entity 40 cys SG 1 entity 70 cys SG 15731 1 2 disulphide single . 1 entity 1 CYS 11 11 SG . 1 entity 1 CYS 28 28 SG 1 entity 47 cys SG 1 entity 64 cys SG 15731 1 3 disulphide single . 1 entity 1 CYS 18 18 SG . 1 entity 1 CYS 35 35 SG 1 entity 54 cys SG 1 entity 71 cys SG 15731 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 15731 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'intermediate IIIb' _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 ; LTGCKGKGGECNPLDRQCKE LQAESASCGKGQKCCVWLH ; _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 4173.853 _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 1.52e-17 . . . . 15731 1 2 no BMRB 15729 . TCI . . . . . 100.00 75 100.00 100.00 1.52e-17 . . . . 15731 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 1.52e-17 . . . . 15731 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 1.52e-17 . . . . 15731 1 5 no PDB 2JTO . "Solution Structure Of Tick Carboxypeptidase Inhibitor" . . . . . 100.00 75 100.00 100.00 1.52e-17 . . . . 15731 1 6 no PDB 2K2X . "Solution Structure Of Tick Carboxypeptidase Inhibitor At Ph 3.5" . . . . . 100.00 75 100.00 100.00 1.52e-17 . . . . 15731 1 7 no PDB 2K2Z . "Solution Structure Of The Folded Domain Of Intermediate Iiib Of Tick Carboxypeptidase Inhibitor" . . . . . 100.00 39 100.00 100.00 8.19e-18 . . . . 15731 1 8 no PDB 3D4U . "Bovine Thrombin-Activatable Fibrinolysis Inhibitor (Tafia) In Complex With Tick-Derived Carboxypeptidase Inhibitor." . . . . . 97.44 74 100.00 100.00 2.18e-16 . . . . 15731 1 9 no PDB 3LMS . "Structure Of Human Activated Thrombin-Activatable Fibrinolys Inhibitor, Tafia, In Complex With Tick-Derived Funnelin Inh Tci." . . . . . 97.44 74 100.00 100.00 2.18e-16 . . . . 15731 1 10 no PDB 3OSL . "Structure Of Bovine Thrombin-Activatable Fibrinolysis Inhibitor In Complex With Tick Carboxypeptidase Inhibitor" . . . . . 97.44 74 100.00 100.00 2.18e-16 . . . . 15731 1 11 no GB AAW72225 . "carboxypeptidase inhibitor precursor [Rhipicephalus bursa]" . . . . . 100.00 97 100.00 100.00 3.39e-18 . . . . 15731 1 12 no SP Q5EPH2 . "RecName: Full=Carboxypeptidase inhibitor; AltName: Full=TCI; Flags: Precursor" . . . . . 100.00 97 100.00 100.00 3.39e-18 . . . . 15731 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 37 LEU . 15731 1 2 38 THR . 15731 1 3 39 GLY . 15731 1 4 40 CYS . 15731 1 5 41 LYS . 15731 1 6 42 GLY . 15731 1 7 43 LYS . 15731 1 8 44 GLY . 15731 1 9 45 GLY . 15731 1 10 46 GLU . 15731 1 11 47 CYS . 15731 1 12 48 ASN . 15731 1 13 49 PRO . 15731 1 14 50 LEU . 15731 1 15 51 ASP . 15731 1 16 52 ARG . 15731 1 17 53 GLN . 15731 1 18 54 CYS . 15731 1 19 55 LYS . 15731 1 20 56 GLU . 15731 1 21 57 LEU . 15731 1 22 58 GLN . 15731 1 23 59 ALA . 15731 1 24 60 GLU . 15731 1 25 61 SER . 15731 1 26 62 ALA . 15731 1 27 63 SER . 15731 1 28 64 CYS . 15731 1 29 65 GLY . 15731 1 30 66 LYS . 15731 1 31 67 GLY . 15731 1 32 68 GLN . 15731 1 33 69 LYS . 15731 1 34 70 CYS . 15731 1 35 71 CYS . 15731 1 36 72 VAL . 15731 1 37 73 TRP . 15731 1 38 74 LEU . 15731 1 39 75 HIS . 15731 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LEU 1 1 15731 1 . THR 2 2 15731 1 . GLY 3 3 15731 1 . CYS 4 4 15731 1 . LYS 5 5 15731 1 . GLY 6 6 15731 1 . LYS 7 7 15731 1 . GLY 8 8 15731 1 . GLY 9 9 15731 1 . GLU 10 10 15731 1 . CYS 11 11 15731 1 . ASN 12 12 15731 1 . PRO 13 13 15731 1 . LEU 14 14 15731 1 . ASP 15 15 15731 1 . ARG 16 16 15731 1 . GLN 17 17 15731 1 . CYS 18 18 15731 1 . LYS 19 19 15731 1 . GLU 20 20 15731 1 . LEU 21 21 15731 1 . GLN 22 22 15731 1 . ALA 23 23 15731 1 . GLU 24 24 15731 1 . SER 25 25 15731 1 . ALA 26 26 15731 1 . SER 27 27 15731 1 . CYS 28 28 15731 1 . GLY 29 29 15731 1 . LYS 30 30 15731 1 . GLY 31 31 15731 1 . GLN 32 32 15731 1 . LYS 33 33 15731 1 . CYS 34 34 15731 1 . CYS 35 35 15731 1 . VAL 36 36 15731 1 . TRP 37 37 15731 1 . LEU 38 38 15731 1 . HIS 39 39 15731 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 15731 _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 . 'Rhipicephalus bursa' . . . Eukaryota Metazoa Rhipicephalus bursa . . . . . . . . . . . . . . . . . . . . . 15731 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 15731 _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 . . . . . . 15731 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15731 _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 IIIB 'natural abundance' . . 1 $entity . . 1.00 . . mM . . . . 15731 1 2 D2O . . . . . . . 5 . . % . . . . 15731 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15731 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 15731 _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 15731 1 pH 3.5 . pH 15731 1 pressure 1 . atm 15731 1 temperature 298 . K 15731 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15731 _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' . . 15731 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15731 1 processing 15731 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15731 _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' . . 15731 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15731 2 'peak picking' 15731 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15731 _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' . . 15731 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15731 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 15731 _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 15731 _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 . . . 15731 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 15731 _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 . . . . . . . . . . . . . . . . 15731 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15731 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 15731 _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 . . . . . . . . . 15731 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 15731 _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' . . . 15731 1 2 '2D 1H-1H NOESY' . . . 15731 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 LEU H H 1 7.874 . . 1 . . . . 37 LEU H . 15731 1 2 . 1 1 1 1 LEU HA H 1 4.371 . . 1 . . . . 37 LEU HA . 15731 1 3 . 1 1 1 1 LEU HB2 H 1 1.753 . . 2 . . . . 37 LEU HB2 . 15731 1 4 . 1 1 1 1 LEU HB3 H 1 1.597 . . 2 . . . . 37 LEU HB3 . 15731 1 5 . 1 1 1 1 LEU HD11 H 1 0.839 . . 2 . . . . 37 LEU HD1 . 15731 1 6 . 1 1 1 1 LEU HD12 H 1 0.839 . . 2 . . . . 37 LEU HD1 . 15731 1 7 . 1 1 1 1 LEU HD13 H 1 0.839 . . 2 . . . . 37 LEU HD1 . 15731 1 8 . 1 1 1 1 LEU HD21 H 1 0.780 . . 2 . . . . 37 LEU HD2 . 15731 1 9 . 1 1 1 1 LEU HD22 H 1 0.780 . . 2 . . . . 37 LEU HD2 . 15731 1 10 . 1 1 1 1 LEU HD23 H 1 0.780 . . 2 . . . . 37 LEU HD2 . 15731 1 11 . 1 1 1 1 LEU HG H 1 1.484 . . 1 . . . . 37 LEU HG . 15731 1 12 . 1 1 2 2 THR H H 1 7.765 . . 1 . . . . 38 THR H . 15731 1 13 . 1 1 2 2 THR HA H 1 4.400 . . 1 . . . . 38 THR HA . 15731 1 14 . 1 1 2 2 THR HB H 1 4.192 . . 1 . . . . 38 THR HB . 15731 1 15 . 1 1 2 2 THR HG21 H 1 1.156 . . 1 . . . . 38 THR HG2 . 15731 1 16 . 1 1 2 2 THR HG22 H 1 1.156 . . 1 . . . . 38 THR HG2 . 15731 1 17 . 1 1 2 2 THR HG23 H 1 1.156 . . 1 . . . . 38 THR HG2 . 15731 1 18 . 1 1 3 3 GLY H H 1 8.375 . . 1 . . . . 39 GLY H . 15731 1 19 . 1 1 3 3 GLY HA2 H 1 3.928 . . 2 . . . . 39 GLY HA2 . 15731 1 20 . 1 1 3 3 GLY HA3 H 1 3.849 . . 2 . . . . 39 GLY HA3 . 15731 1 21 . 1 1 4 4 CYS H H 1 7.854 . . 1 . . . . 40 CYS H . 15731 1 22 . 1 1 4 4 CYS HA H 1 3.860 . . 1 . . . . 40 CYS HA . 15731 1 23 . 1 1 4 4 CYS HB2 H 1 2.895 . . 2 . . . . 40 CYS HB2 . 15731 1 24 . 1 1 4 4 CYS HB3 H 1 2.577 . . 2 . . . . 40 CYS HB3 . 15731 1 25 . 1 1 5 5 LYS H H 1 8.333 . . 1 . . . . 41 LYS H . 15731 1 26 . 1 1 5 5 LYS HA H 1 4.325 . . 1 . . . . 41 LYS HA . 15731 1 27 . 1 1 5 5 LYS HB2 H 1 1.751 . . 2 . . . . 41 LYS HB2 . 15731 1 28 . 1 1 5 5 LYS HB3 H 1 1.751 . . 2 . . . . 41 LYS HB3 . 15731 1 29 . 1 1 5 5 LYS HG2 H 1 1.476 . . 2 . . . . 41 LYS HG2 . 15731 1 30 . 1 1 5 5 LYS HG3 H 1 1.414 . . 2 . . . . 41 LYS HG3 . 15731 1 31 . 1 1 6 6 GLY H H 1 7.951 . . 1 . . . . 42 GLY H . 15731 1 32 . 1 1 6 6 GLY HA2 H 1 3.822 . . 2 . . . . 42 GLY HA2 . 15731 1 33 . 1 1 6 6 GLY HA3 H 1 3.655 . . 2 . . . . 42 GLY HA3 . 15731 1 34 . 1 1 7 7 LYS H H 1 7.203 . . 1 . . . . 43 LYS H . 15731 1 35 . 1 1 7 7 LYS HA H 1 4.409 . . 1 . . . . 43 LYS HA . 15731 1 36 . 1 1 7 7 LYS HB2 H 1 1.991 . . 2 . . . . 43 LYS HB2 . 15731 1 37 . 1 1 7 7 LYS HB3 H 1 1.519 . . 2 . . . . 43 LYS HB3 . 15731 1 38 . 1 1 7 7 LYS HG2 H 1 1.335 . . 2 . . . . 43 LYS HG2 . 15731 1 39 . 1 1 7 7 LYS HG3 H 1 1.335 . . 2 . . . . 43 LYS HG3 . 15731 1 40 . 1 1 8 8 GLY H H 1 7.781 . . 1 . . . . 44 GLY H . 15731 1 41 . 1 1 8 8 GLY HA2 H 1 4.154 . . 2 . . . . 44 GLY HA2 . 15731 1 42 . 1 1 8 8 GLY HA3 H 1 3.775 . . 2 . . . . 44 GLY HA3 . 15731 1 43 . 1 1 9 9 GLY H H 1 7.961 . . 1 . . . . 45 GLY H . 15731 1 44 . 1 1 9 9 GLY HA2 H 1 4.685 . . 2 . . . . 45 GLY HA2 . 15731 1 45 . 1 1 9 9 GLY HA3 H 1 3.187 . . 2 . . . . 45 GLY HA3 . 15731 1 46 . 1 1 10 10 GLU H H 1 8.906 . . 1 . . . . 46 GLU H . 15731 1 47 . 1 1 10 10 GLU HA H 1 4.484 . . 1 . . . . 46 GLU HA . 15731 1 48 . 1 1 10 10 GLU HB2 H 1 1.805 . . 2 . . . . 46 GLU HB2 . 15731 1 49 . 1 1 10 10 GLU HB3 H 1 1.711 . . 2 . . . . 46 GLU HB3 . 15731 1 50 . 1 1 10 10 GLU HG2 H 1 2.145 . . 2 . . . . 46 GLU HG2 . 15731 1 51 . 1 1 10 10 GLU HG3 H 1 2.145 . . 2 . . . . 46 GLU HG3 . 15731 1 52 . 1 1 11 11 CYS H H 1 9.298 . . 1 . . . . 47 CYS H . 15731 1 53 . 1 1 11 11 CYS HA H 1 5.275 . . 1 . . . . 47 CYS HA . 15731 1 54 . 1 1 11 11 CYS HB2 H 1 2.998 . . 2 . . . . 47 CYS HB2 . 15731 1 55 . 1 1 11 11 CYS HB3 H 1 2.741 . . 2 . . . . 47 CYS HB3 . 15731 1 56 . 1 1 12 12 ASN H H 1 9.673 . . 1 . . . . 48 ASN H . 15731 1 57 . 1 1 12 12 ASN HA H 1 5.190 . . 1 . . . . 48 ASN HA . 15731 1 58 . 1 1 12 12 ASN HB2 H 1 2.501 . . 2 . . . . 48 ASN HB2 . 15731 1 59 . 1 1 12 12 ASN HB3 H 1 2.337 . . 2 . . . . 48 ASN HB3 . 15731 1 60 . 1 1 12 12 ASN HD21 H 1 7.432 . . 2 . . . . 48 ASN HD21 . 15731 1 61 . 1 1 12 12 ASN HD22 H 1 6.671 . . 2 . . . . 48 ASN HD22 . 15731 1 62 . 1 1 13 13 PRO HA H 1 4.628 . . 1 . . . . 49 PRO HA . 15731 1 63 . 1 1 13 13 PRO HB2 H 1 2.421 . . 2 . . . . 49 PRO HB2 . 15731 1 64 . 1 1 13 13 PRO HB3 H 1 2.421 . . 2 . . . . 49 PRO HB3 . 15731 1 65 . 1 1 13 13 PRO HD2 H 1 3.845 . . 2 . . . . 49 PRO HD2 . 15731 1 66 . 1 1 13 13 PRO HD3 H 1 3.523 . . 2 . . . . 49 PRO HD3 . 15731 1 67 . 1 1 13 13 PRO HG2 H 1 2.038 . . 2 . . . . 49 PRO HG2 . 15731 1 68 . 1 1 13 13 PRO HG3 H 1 2.038 . . 2 . . . . 49 PRO HG3 . 15731 1 69 . 1 1 14 14 LEU H H 1 7.345 . . 1 . . . . 50 LEU H . 15731 1 70 . 1 1 14 14 LEU HA H 1 3.558 . . 1 . . . . 50 LEU HA . 15731 1 71 . 1 1 14 14 LEU HB2 H 1 1.519 . . 2 . . . . 50 LEU HB2 . 15731 1 72 . 1 1 14 14 LEU HB3 H 1 1.519 . . 2 . . . . 50 LEU HB3 . 15731 1 73 . 1 1 14 14 LEU HD11 H 1 0.804 . . 2 . . . . 50 LEU HD1 . 15731 1 74 . 1 1 14 14 LEU HD12 H 1 0.804 . . 2 . . . . 50 LEU HD1 . 15731 1 75 . 1 1 14 14 LEU HD13 H 1 0.804 . . 2 . . . . 50 LEU HD1 . 15731 1 76 . 1 1 14 14 LEU HD21 H 1 0.664 . . 2 . . . . 50 LEU HD2 . 15731 1 77 . 1 1 14 14 LEU HD22 H 1 0.664 . . 2 . . . . 50 LEU HD2 . 15731 1 78 . 1 1 14 14 LEU HD23 H 1 0.664 . . 2 . . . . 50 LEU HD2 . 15731 1 79 . 1 1 14 14 LEU HG H 1 1.400 . . 1 . . . . 50 LEU HG . 15731 1 80 . 1 1 15 15 ASP H H 1 8.066 . . 1 . . . . 51 ASP H . 15731 1 81 . 1 1 15 15 ASP HA H 1 4.342 . . 1 . . . . 51 ASP HA . 15731 1 82 . 1 1 15 15 ASP HB2 H 1 2.810 . . 2 . . . . 51 ASP HB2 . 15731 1 83 . 1 1 15 15 ASP HB3 H 1 2.572 . . 2 . . . . 51 ASP HB3 . 15731 1 84 . 1 1 16 16 ARG H H 1 7.495 . . 1 . . . . 52 ARG H . 15731 1 85 . 1 1 16 16 ARG HA H 1 4.121 . . 1 . . . . 52 ARG HA . 15731 1 86 . 1 1 16 16 ARG HB2 H 1 1.771 . . 2 . . . . 52 ARG HB2 . 15731 1 87 . 1 1 16 16 ARG HB3 H 1 1.674 . . 2 . . . . 52 ARG HB3 . 15731 1 88 . 1 1 16 16 ARG HD2 H 1 3.182 . . 2 . . . . 52 ARG HD2 . 15731 1 89 . 1 1 16 16 ARG HD3 H 1 3.223 . . 2 . . . . 52 ARG HD3 . 15731 1 90 . 1 1 16 16 ARG HE H 1 7.233 . . 1 . . . . 52 ARG HE . 15731 1 91 . 1 1 16 16 ARG HG2 H 1 1.555 . . 2 . . . . 52 ARG HG2 . 15731 1 92 . 1 1 16 16 ARG HG3 H 1 1.555 . . 2 . . . . 52 ARG HG3 . 15731 1 93 . 1 1 17 17 GLN H H 1 8.863 . . 1 . . . . 53 GLN H . 15731 1 94 . 1 1 17 17 GLN HA H 1 4.397 . . 1 . . . . 53 GLN HA . 15731 1 95 . 1 1 17 17 GLN HB2 H 1 1.977 . . 2 . . . . 53 GLN HB2 . 15731 1 96 . 1 1 17 17 GLN HB3 H 1 1.977 . . 2 . . . . 53 GLN HB3 . 15731 1 97 . 1 1 17 17 GLN HG2 H 1 2.332 . . 2 . . . . 53 GLN HG2 . 15731 1 98 . 1 1 17 17 GLN HG3 H 1 2.271 . . 2 . . . . 53 GLN HG3 . 15731 1 99 . 1 1 18 18 CYS H H 1 8.008 . . 1 . . . . 54 CYS H . 15731 1 100 . 1 1 18 18 CYS HA H 1 4.689 . . 1 . . . . 54 CYS HA . 15731 1 101 . 1 1 18 18 CYS HB2 H 1 3.122 . . 2 . . . . 54 CYS HB2 . 15731 1 102 . 1 1 18 18 CYS HB3 H 1 2.766 . . 2 . . . . 54 CYS HB3 . 15731 1 103 . 1 1 19 19 LYS H H 1 8.590 . . 1 . . . . 55 LYS H . 15731 1 104 . 1 1 19 19 LYS HA H 1 4.223 . . 1 . . . . 55 LYS HA . 15731 1 105 . 1 1 19 19 LYS HB2 H 1 1.745 . . 2 . . . . 55 LYS HB2 . 15731 1 106 . 1 1 19 19 LYS HB3 H 1 1.582 . . 2 . . . . 55 LYS HB3 . 15731 1 107 . 1 1 19 19 LYS HG2 H 1 1.275 . . 2 . . . . 55 LYS HG2 . 15731 1 108 . 1 1 19 19 LYS HG3 H 1 1.144 . . 2 . . . . 55 LYS HG3 . 15731 1 109 . 1 1 20 20 GLU H H 1 8.429 . . 1 . . . . 56 GLU H . 15731 1 110 . 1 1 20 20 GLU HA H 1 4.649 . . 1 . . . . 56 GLU HA . 15731 1 111 . 1 1 20 20 GLU HB2 H 1 1.794 . . 2 . . . . 56 GLU HB2 . 15731 1 112 . 1 1 20 20 GLU HG2 H 1 2.129 . . 2 . . . . 56 GLU HG2 . 15731 1 113 . 1 1 21 21 LEU H H 1 8.576 . . 1 . . . . 57 LEU H . 15731 1 114 . 1 1 21 21 LEU HA H 1 4.507 . . 1 . . . . 57 LEU HA . 15731 1 115 . 1 1 21 21 LEU HB2 H 1 1.336 . . 2 . . . . 57 LEU HB2 . 15731 1 116 . 1 1 21 21 LEU HB3 H 1 1.128 . . 2 . . . . 57 LEU HB3 . 15731 1 117 . 1 1 21 21 LEU HD21 H 1 0.715 . . 2 . . . . 57 LEU HD2 . 15731 1 118 . 1 1 21 21 LEU HD22 H 1 0.715 . . 2 . . . . 57 LEU HD2 . 15731 1 119 . 1 1 21 21 LEU HD23 H 1 0.715 . . 2 . . . . 57 LEU HD2 . 15731 1 120 . 1 1 21 21 LEU HG H 1 1.424 . . 1 . . . . 57 LEU HG . 15731 1 121 . 1 1 22 22 GLN H H 1 8.047 . . 1 . . . . 58 GLN H . 15731 1 122 . 1 1 22 22 GLN HA H 1 3.886 . . 1 . . . . 58 GLN HA . 15731 1 123 . 1 1 22 22 GLN HB2 H 1 1.891 . . 2 . . . . 58 GLN HB2 . 15731 1 124 . 1 1 22 22 GLN HB3 H 1 1.788 . . 2 . . . . 58 GLN HB3 . 15731 1 125 . 1 1 22 22 GLN HE21 H 1 6.748 . . 2 . . . . 58 GLN HE21 . 15731 1 126 . 1 1 22 22 GLN HE22 H 1 7.495 . . 2 . . . . 58 GLN HE22 . 15731 1 127 . 1 1 22 22 GLN HG2 H 1 2.312 . . 2 . . . . 58 GLN HG2 . 15731 1 128 . 1 1 22 22 GLN HG3 H 1 2.006 . . 2 . . . . 58 GLN HG3 . 15731 1 129 . 1 1 23 23 ALA H H 1 8.842 . . 1 . . . . 59 ALA H . 15731 1 130 . 1 1 23 23 ALA HA H 1 4.104 . . 1 . . . . 59 ALA HA . 15731 1 131 . 1 1 23 23 ALA HB1 H 1 1.335 . . 1 . . . . 59 ALA HB . 15731 1 132 . 1 1 23 23 ALA HB2 H 1 1.335 . . 1 . . . . 59 ALA HB . 15731 1 133 . 1 1 23 23 ALA HB3 H 1 1.335 . . 1 . . . . 59 ALA HB . 15731 1 134 . 1 1 24 24 GLU H H 1 7.557 . . 1 . . . . 60 GLU H . 15731 1 135 . 1 1 24 24 GLU HA H 1 4.883 . . 1 . . . . 60 GLU HA . 15731 1 136 . 1 1 24 24 GLU HB2 H 1 1.710 . . 2 . . . . 60 GLU HB2 . 15731 1 137 . 1 1 24 24 GLU HB3 H 1 2.039 . . 2 . . . . 60 GLU HB3 . 15731 1 138 . 1 1 25 25 SER H H 1 7.902 . . 1 . . . . 61 SER H . 15731 1 139 . 1 1 25 25 SER HA H 1 4.043 . . 1 . . . . 61 SER HA . 15731 1 140 . 1 1 26 26 ALA H H 1 8.866 . . 1 . . . . 62 ALA H . 15731 1 141 . 1 1 26 26 ALA HA H 1 4.123 . . 1 . . . . 62 ALA HA . 15731 1 142 . 1 1 26 26 ALA HB1 H 1 1.351 . . 1 . . . . 62 ALA HB . 15731 1 143 . 1 1 26 26 ALA HB2 H 1 1.351 . . 1 . . . . 62 ALA HB . 15731 1 144 . 1 1 26 26 ALA HB3 H 1 1.351 . . 1 . . . . 62 ALA HB . 15731 1 145 . 1 1 27 27 SER H H 1 7.726 . . 1 . . . . 63 SER H . 15731 1 146 . 1 1 27 27 SER HA H 1 4.250 . . 1 . . . . 63 SER HA . 15731 1 147 . 1 1 27 27 SER HB2 H 1 4.054 . . 2 . . . . 63 SER HB2 . 15731 1 148 . 1 1 27 27 SER HB3 H 1 4.111 . . 2 . . . . 63 SER HB3 . 15731 1 149 . 1 1 28 28 CYS H H 1 7.655 . . 1 . . . . 64 CYS H . 15731 1 150 . 1 1 28 28 CYS HA H 1 4.628 . . 1 . . . . 64 CYS HA . 15731 1 151 . 1 1 28 28 CYS HB2 H 1 2.966 . . 2 . . . . 64 CYS HB2 . 15731 1 152 . 1 1 28 28 CYS HB3 H 1 2.777 . . 2 . . . . 64 CYS HB3 . 15731 1 153 . 1 1 29 29 GLY H H 1 7.414 . . 1 . . . . 65 GLY H . 15731 1 154 . 1 1 29 29 GLY HA2 H 1 4.137 . . 2 . . . . 65 GLY HA2 . 15731 1 155 . 1 1 29 29 GLY HA3 H 1 3.771 . . 2 . . . . 65 GLY HA3 . 15731 1 156 . 1 1 30 30 LYS H H 1 8.171 . . 1 . . . . 66 LYS H . 15731 1 157 . 1 1 30 30 LYS HA H 1 3.992 . . 1 . . . . 66 LYS HA . 15731 1 158 . 1 1 30 30 LYS HB2 H 1 1.719 . . 2 . . . . 66 LYS HB2 . 15731 1 159 . 1 1 30 30 LYS HB3 H 1 1.670 . . 2 . . . . 66 LYS HB3 . 15731 1 160 . 1 1 30 30 LYS HD2 H 1 1.616 . . 2 . . . . 66 LYS HD2 . 15731 1 161 . 1 1 30 30 LYS HD3 H 1 1.616 . . 2 . . . . 66 LYS HD3 . 15731 1 162 . 1 1 30 30 LYS HE2 H 1 2.937 . . 2 . . . . 66 LYS HE2 . 15731 1 163 . 1 1 30 30 LYS HE3 H 1 2.937 . . 2 . . . . 66 LYS HE3 . 15731 1 164 . 1 1 30 30 LYS HG2 H 1 1.326 . . 2 . . . . 66 LYS HG2 . 15731 1 165 . 1 1 30 30 LYS HG3 H 1 1.413 . . 2 . . . . 66 LYS HG3 . 15731 1 166 . 1 1 31 31 GLY H H 1 9.212 . . 1 . . . . 67 GLY H . 15731 1 167 . 1 1 31 31 GLY HA2 H 1 4.117 . . 2 . . . . 67 GLY HA2 . 15731 1 168 . 1 1 31 31 GLY HA3 H 1 3.607 . . 2 . . . . 67 GLY HA3 . 15731 1 169 . 1 1 32 32 GLN H H 1 7.730 . . 1 . . . . 68 GLN H . 15731 1 170 . 1 1 32 32 GLN HA H 1 5.067 . . 1 . . . . 68 GLN HA . 15731 1 171 . 1 1 32 32 GLN HB2 H 1 1.812 . . 2 . . . . 68 GLN HB2 . 15731 1 172 . 1 1 32 32 GLN HB3 H 1 1.634 . . 2 . . . . 68 GLN HB3 . 15731 1 173 . 1 1 32 32 GLN HE21 H 1 7.164 . . 2 . . . . 68 GLN HE21 . 15731 1 174 . 1 1 32 32 GLN HE22 H 1 6.373 . . 2 . . . . 68 GLN HE22 . 15731 1 175 . 1 1 32 32 GLN HG2 H 1 2.060 . . 2 . . . . 68 GLN HG2 . 15731 1 176 . 1 1 32 32 GLN HG3 H 1 1.770 . . 2 . . . . 68 GLN HG3 . 15731 1 177 . 1 1 33 33 LYS H H 1 9.347 . . 1 . . . . 69 LYS H . 15731 1 178 . 1 1 33 33 LYS HA H 1 4.584 . . 1 . . . . 69 LYS HA . 15731 1 179 . 1 1 33 33 LYS HD2 H 1 1.313 . . 2 . . . . 69 LYS HD2 . 15731 1 180 . 1 1 33 33 LYS HD3 H 1 1.313 . . 2 . . . . 69 LYS HD3 . 15731 1 181 . 1 1 33 33 LYS HE2 H 1 3.044 . . 2 . . . . 69 LYS HE2 . 15731 1 182 . 1 1 33 33 LYS HE3 H 1 2.811 . . 2 . . . . 69 LYS HE3 . 15731 1 183 . 1 1 33 33 LYS HG2 H 1 0.862 . . 2 . . . . 69 LYS HG2 . 15731 1 184 . 1 1 33 33 LYS HG3 H 1 1.028 . . 2 . . . . 69 LYS HG3 . 15731 1 185 . 1 1 33 33 LYS HZ1 H 1 7.349 . . 3 . . . . 69 LYS HZ1 . 15731 1 186 . 1 1 33 33 LYS HZ2 H 1 7.349 . . 3 . . . . 69 LYS HZ2 . 15731 1 187 . 1 1 33 33 LYS HZ3 H 1 7.349 . . 3 . . . . 69 LYS HZ3 . 15731 1 188 . 1 1 34 34 CYS H H 1 9.016 . . 1 . . . . 70 CYS H . 15731 1 189 . 1 1 34 34 CYS HA H 1 4.830 . . 1 . . . . 70 CYS HA . 15731 1 190 . 1 1 34 34 CYS HB2 H 1 3.173 . . 2 . . . . 70 CYS HB2 . 15731 1 191 . 1 1 34 34 CYS HB3 H 1 2.446 . . 2 . . . . 70 CYS HB3 . 15731 1 192 . 1 1 35 35 CYS H H 1 8.741 . . 1 . . . . 71 CYS H . 15731 1 193 . 1 1 35 35 CYS HA H 1 5.030 . . 1 . . . . 71 CYS HA . 15731 1 194 . 1 1 35 35 CYS HB2 H 1 2.692 . . 2 . . . . 71 CYS HB2 . 15731 1 195 . 1 1 35 35 CYS HB3 H 1 2.473 . . 2 . . . . 71 CYS HB3 . 15731 1 196 . 1 1 36 36 VAL H H 1 8.489 . . 1 . . . . 72 VAL H . 15731 1 197 . 1 1 36 36 VAL HA H 1 4.113 . . 1 . . . . 72 VAL HA . 15731 1 198 . 1 1 36 36 VAL HB H 1 1.825 . . 1 . . . . 72 VAL HB . 15731 1 199 . 1 1 36 36 VAL HG11 H 1 0.744 . . 2 . . . . 72 VAL HG1 . 15731 1 200 . 1 1 36 36 VAL HG12 H 1 0.744 . . 2 . . . . 72 VAL HG1 . 15731 1 201 . 1 1 36 36 VAL HG13 H 1 0.744 . . 2 . . . . 72 VAL HG1 . 15731 1 202 . 1 1 37 37 TRP H H 1 8.597 . . 1 . . . . 73 TRP H . 15731 1 203 . 1 1 37 37 TRP HA H 1 4.768 . . 1 . . . . 73 TRP HA . 15731 1 204 . 1 1 37 37 TRP HB2 H 1 3.225 . . 2 . . . . 73 TRP HB2 . 15731 1 205 . 1 1 37 37 TRP HB3 H 1 2.908 . . 2 . . . . 73 TRP HB3 . 15731 1 206 . 1 1 37 37 TRP HD1 H 1 7.075 . . 1 . . . . 73 TRP HD1 . 15731 1 207 . 1 1 37 37 TRP HE1 H 1 9.938 . . 1 . . . . 73 TRP HE1 . 15731 1 208 . 1 1 37 37 TRP HE3 H 1 7.564 . . 1 . . . . 73 TRP HE3 . 15731 1 209 . 1 1 37 37 TRP HH2 H 1 7.046 . . 1 . . . . 73 TRP HH2 . 15731 1 210 . 1 1 37 37 TRP HZ2 H 1 7.249 . . 1 . . . . 73 TRP HZ2 . 15731 1 211 . 1 1 37 37 TRP HZ3 H 1 6.999 . . 1 . . . . 73 TRP HZ3 . 15731 1 212 . 1 1 38 38 LEU H H 1 8.190 . . 1 . . . . 74 LEU H . 15731 1 213 . 1 1 38 38 LEU HA H 1 4.257 . . 1 . . . . 74 LEU HA . 15731 1 214 . 1 1 38 38 LEU HB2 H 1 1.503 . . 2 . . . . 74 LEU HB2 . 15731 1 215 . 1 1 38 38 LEU HB3 H 1 1.451 . . 2 . . . . 74 LEU HB3 . 15731 1 216 . 1 1 38 38 LEU HD11 H 1 0.813 . . 2 . . . . 74 LEU HD1 . 15731 1 217 . 1 1 38 38 LEU HD12 H 1 0.813 . . 2 . . . . 74 LEU HD1 . 15731 1 218 . 1 1 38 38 LEU HD13 H 1 0.813 . . 2 . . . . 74 LEU HD1 . 15731 1 219 . 1 1 38 38 LEU HD21 H 1 0.749 . . 2 . . . . 74 LEU HD2 . 15731 1 220 . 1 1 38 38 LEU HD22 H 1 0.749 . . 2 . . . . 74 LEU HD2 . 15731 1 221 . 1 1 38 38 LEU HD23 H 1 0.749 . . 2 . . . . 74 LEU HD2 . 15731 1 222 . 1 1 39 39 HIS H H 1 7.863 . . 1 . . . . 75 HIS H . 15731 1 223 . 1 1 39 39 HIS HA H 1 4.296 . . 1 . . . . 75 HIS HA . 15731 1 224 . 1 1 39 39 HIS HB2 H 1 3.021 . . 2 . . . . 75 HIS HB2 . 15731 1 225 . 1 1 39 39 HIS HB3 H 1 2.925 . . 2 . . . . 75 HIS HB3 . 15731 1 226 . 1 1 39 39 HIS HD1 H 1 6.992 . . 1 . . . . 75 HIS HD1 . 15731 1 stop_ save_