data_18722 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18722 _Entry.Title ; High resolution NMR solution structure of a symmetrical theta-defensin, BTD-2. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-09-18 _Entry.Accession_date 2012-09-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Head-to-tail (Arg-Gly) cyclic peptide' _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 Anne Conibear . C. . 18722 2 'K. Johan' Rosengren . . . 18722 3 Peta Harvey . J. . 18722 4 David Craik . J. . 18722 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 1 'not applicable' 'not applicable' . 18722 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cyclic cystine ladder' . 18722 'cyclic peptides' . 18722 theta-defensin . 18722 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18722 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 54 18722 '15N chemical shifts' 16 18722 '1H chemical shifts' 114 18722 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 . . 2013-02-18 2012-09-18 update BMRB 'update entry citation' 18722 1 . . 2012-11-27 2012-09-18 original author 'original release' 18722 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18723 'theta-defensin RTD-1' 18722 PDB 1HVZ 'Three-dimensional structure of RTD-1, a cyclic antimicrobial defensins from Rhesus macaque leukocytes.' 18722 PDB 2ATG 'Retrocyclin-2: structural analysis of a potent anti-HIV theta-defensin.' 18722 PDB 2LYE 'BMRB Entry Tracking System' 18722 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18722 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23148585 _Citation.Full_citation . _Citation.Title 'Structural Characterization of the Cyclic Cystine Ladder Motif of -Defensins.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 51 _Citation.Journal_issue 48 _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 9718 _Citation.Page_last 9726 _Citation.Year 2012 _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 Anne Conibear . C. . 18722 1 2 'K. Johan' Rosengren . . . 18722 1 3 Peta Harvey . J. . 18722 1 4 David Craik . J. . 18722 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18722 _Assembly.ID 1 _Assembly.Name BTD-2 _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 BTD-2 1 $BTD-2 A . yes native no no . . . 18722 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 BTD-2 1 CYS 3 3 SG . 1 BTD-2 1 CYS 16 16 SG . BTD-2 3 CYS SG . BTD-2 16 CYS SG 18722 1 2 disulfide single . 1 BTD-2 1 CYS 5 5 SG . 1 BTD-2 1 CYS 14 14 SG . BTD-2 5 CYS SG . BTD-2 14 CYS SG 18722 1 3 disulfide single . 1 BTD-2 1 CYS 7 7 SG . 1 BTD-2 1 CYS 12 12 SG . BTD-2 7 CYS SG . BTD-2 12 CYS SG 18722 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BTD-2 _Entity.Sf_category entity _Entity.Sf_framecode BTD-2 _Entity.Entry_ID 18722 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BTD-2 _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 GVCRCVCRRGVCRCVCRR _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'This is a head-to-tail cyclic peptide with a peptide bond between Arg18 and Gly1.' _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 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfied bond' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2090.649 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes GB NP001135412 . BTD-b . . . . . . . . . . . . . . 18722 1 2 no PDB 2LYE . "High Resolution Nmr Solution Structure Of A Symmetrical Theta- Defensin, Btd-2" . . . . . 100.00 18 100.00 100.00 3.79e+00 . . . . 18722 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 18722 1 2 2 VAL . 18722 1 3 3 CYS . 18722 1 4 4 ARG . 18722 1 5 5 CYS . 18722 1 6 6 VAL . 18722 1 7 7 CYS . 18722 1 8 8 ARG . 18722 1 9 9 ARG . 18722 1 10 10 GLY . 18722 1 11 11 VAL . 18722 1 12 12 CYS . 18722 1 13 13 ARG . 18722 1 14 14 CYS . 18722 1 15 15 VAL . 18722 1 16 16 CYS . 18722 1 17 17 ARG . 18722 1 18 18 ARG . 18722 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 . GLY 1 1 18722 1 . VAL 2 2 18722 1 . CYS 3 3 18722 1 . ARG 4 4 18722 1 . CYS 5 5 18722 1 . VAL 6 6 18722 1 . CYS 7 7 18722 1 . ARG 8 8 18722 1 . ARG 9 9 18722 1 . GLY 10 10 18722 1 . VAL 11 11 18722 1 . CYS 12 12 18722 1 . ARG 13 13 18722 1 . CYS 14 14 18722 1 . VAL 15 15 18722 1 . CYS 16 16 18722 1 . ARG 17 17 18722 1 . ARG 18 18 18722 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 18722 _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 $BTD-2 . 9555 organism . 'Papio anubis' 'Olive baboon' . . Eukaryota Metazoa Papio anubis . . . . . . . . . . . . . . . . . . . . . 18722 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 18722 _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 $BTD-2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Solid phase peptide synthesis' . . 18722 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18722 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM, pH 6' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 BTD-2 'natural abundance' . . 1 $BTD-2 . . 0.8 . . mM . . . . 18722 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18722 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18722 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18722 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 mM, pH 6' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 BTD-2 'natural abundance' . . 1 $BTD-2 . . 0.9 . . mM . . . . 18722 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18722 2 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 18722 _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 . pH 18722 1 pressure 1 . atm 18722 1 temperature 298 . K 18722 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr _Software.Sf_category software _Software.Sf_framecode CcpNmr _Software.Entry_ID 18722 _Software.ID 1 _Software.Name CcpNMR _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . http://www.ccpn.ac.uk/software/analysis 18722 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18722 1 'data analysis' 18722 1 'peak picking' 18722 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18722 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18722 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18722 2 processing 18722 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18722 _Software.ID 3 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18722 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18722 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18722 _Software.ID 4 _Software.Name CNS _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18722 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18722 4 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 18722 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18722 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18722 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 18722 _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 . 500 . . . 18722 1 2 spectrometer_2 Bruker Avance . 600 . . . 18722 1 3 spectrometer_3 Bruker Avance . 900 . . . 18722 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 18722 _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 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18722 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18722 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18722 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18722 1 5 '2D 1H-1H ECOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18722 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18722 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 18722 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.251449530 . . . . . . . . . 18722 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18722 1 N 15 water protons . . . . ppm 0.00 na indirect -0.101363 . . . . . . . . . 18722 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 18722 _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' . . . 18722 1 3 '2D 1H-13C HSQC' . . . 18722 1 6 '2D 1H-15N HSQC' . . . 18722 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 GLY HA2 H 1 3.603 0.010 . 1 . . . A 1 GLY HA2 . 18722 1 2 . 1 1 1 1 GLY HA3 H 1 4.179 0.010 . 1 . . . A 1 GLY HA3 . 18722 1 3 . 1 1 1 1 GLY H H 1 8.693 0.010 . 1 . . . A 1 GLY H1 . 18722 1 4 . 1 1 1 1 GLY CA C 13 45.257 0.010 . 1 . . . A 1 GLY CA . 18722 1 5 . 1 1 1 1 GLY N N 15 104.380 0.010 . 1 . . . A 1 GLY N . 18722 1 6 . 1 1 2 2 VAL H H 1 7.814 0.010 . 1 . . . A 2 VAL H . 18722 1 7 . 1 1 2 2 VAL HA H 1 4.283 0.010 . 1 . . . A 2 VAL HA . 18722 1 8 . 1 1 2 2 VAL HB H 1 2.141 0.010 . 1 . . . A 2 VAL HB . 18722 1 9 . 1 1 2 2 VAL HG11 H 1 0.942 0.010 . 1 . . . A 2 VAL HG11 . 18722 1 10 . 1 1 2 2 VAL HG12 H 1 0.942 0.010 . 1 . . . A 2 VAL HG12 . 18722 1 11 . 1 1 2 2 VAL HG13 H 1 0.942 0.010 . 1 . . . A 2 VAL HG13 . 18722 1 12 . 1 1 2 2 VAL HG21 H 1 0.942 0.010 . 1 . . . A 2 VAL HG21 . 18722 1 13 . 1 1 2 2 VAL HG22 H 1 0.942 0.010 . 1 . . . A 2 VAL HG22 . 18722 1 14 . 1 1 2 2 VAL HG23 H 1 0.942 0.010 . 1 . . . A 2 VAL HG23 . 18722 1 15 . 1 1 2 2 VAL CA C 13 61.860 0.010 . 1 . . . A 2 VAL CA . 18722 1 16 . 1 1 2 2 VAL CB C 13 33.351 0.010 . 1 . . . A 2 VAL CB . 18722 1 17 . 1 1 2 2 VAL CG1 C 13 18.061 0.010 . 1 . . . A 2 VAL CG1 . 18722 1 18 . 1 1 2 2 VAL CG2 C 13 18.061 0.010 . 1 . . . A 2 VAL CG2 . 18722 1 19 . 1 1 2 2 VAL N N 15 121.870 0.010 . 1 . . . A 2 VAL N . 18722 1 20 . 1 1 3 3 CYS H H 1 9.114 0.010 . 1 . . . A 3 CYS H . 18722 1 21 . 1 1 3 3 CYS HA H 1 5.454 0.010 . 1 . . . A 3 CYS HA . 18722 1 22 . 1 1 3 3 CYS HB2 H 1 2.627 0.010 . 1 . . . A 3 CYS HB2 . 18722 1 23 . 1 1 3 3 CYS HB3 H 1 3.026 0.010 . 1 . . . A 3 CYS HB3 . 18722 1 24 . 1 1 3 3 CYS CA C 13 55.354 0.010 . 1 . . . A 3 CYS CA . 18722 1 25 . 1 1 3 3 CYS CB C 13 47.049 0.010 . 1 . . . A 3 CYS CB . 18722 1 26 . 1 1 3 3 CYS N N 15 126.480 0.010 . 1 . . . A 3 CYS N . 18722 1 27 . 1 1 4 4 ARG H H 1 8.733 0.010 . 1 . . . A 4 ARG H . 18722 1 28 . 1 1 4 4 ARG HA H 1 4.691 0.010 . 1 . . . A 4 ARG HA . 18722 1 29 . 1 1 4 4 ARG HB2 H 1 1.830 0.010 . 1 . . . A 4 ARG HB2 . 18722 1 30 . 1 1 4 4 ARG HB3 H 1 1.830 0.010 . 1 . . . A 4 ARG HB3 . 18722 1 31 . 1 1 4 4 ARG HG2 H 1 1.669 0.010 . 1 . . . A 4 ARG HG2 . 18722 1 32 . 1 1 4 4 ARG HG3 H 1 1.570 0.010 . 1 . . . A 4 ARG HG3 . 18722 1 33 . 1 1 4 4 ARG HD2 H 1 3.225 0.010 . 1 . . . A 4 ARG HD2 . 18722 1 34 . 1 1 4 4 ARG HD3 H 1 3.225 0.010 . 1 . . . A 4 ARG HD3 . 18722 1 35 . 1 1 4 4 ARG CA C 13 55.050 0.010 . 1 . . . A 4 ARG CA . 18722 1 36 . 1 1 4 4 ARG CB C 13 32.296 0.010 . 1 . . . A 4 ARG CB . 18722 1 37 . 1 1 4 4 ARG CG C 13 27.514 0.010 . 1 . . . A 4 ARG CG . 18722 1 38 . 1 1 4 4 ARG CD C 13 43.360 0.010 . 1 . . . A 4 ARG CD . 18722 1 39 . 1 1 4 4 ARG N N 15 123.800 0.010 . 1 . . . A 4 ARG N . 18722 1 40 . 1 1 5 5 CYS H H 1 9.180 0.010 . 1 . . . A 5 CYS H . 18722 1 41 . 1 1 5 5 CYS HA H 1 5.566 0.010 . 1 . . . A 5 CYS HA . 18722 1 42 . 1 1 5 5 CYS HB2 H 1 2.624 0.010 . 1 . . . A 5 CYS HB2 . 18722 1 43 . 1 1 5 5 CYS HB3 H 1 3.110 0.010 . 1 . . . A 5 CYS HB3 . 18722 1 44 . 1 1 5 5 CYS CA C 13 55.556 0.010 . 1 . . . A 5 CYS CA . 18722 1 45 . 1 1 5 5 CYS CB C 13 48.567 0.010 . 1 . . . A 5 CYS CB . 18722 1 46 . 1 1 5 5 CYS N N 15 124.240 0.010 . 1 . . . A 5 CYS N . 18722 1 47 . 1 1 6 6 VAL H H 1 8.703 0.010 . 1 . . . A 6 VAL H . 18722 1 48 . 1 1 6 6 VAL HA H 1 4.324 0.010 . 1 . . . A 6 VAL HA . 18722 1 49 . 1 1 6 6 VAL HB H 1 2.042 0.010 . 1 . . . A 6 VAL HB . 18722 1 50 . 1 1 6 6 VAL HG11 H 1 0.960 0.010 . 1 . . . A 6 VAL HG11 . 18722 1 51 . 1 1 6 6 VAL HG12 H 1 0.960 0.010 . 1 . . . A 6 VAL HG12 . 18722 1 52 . 1 1 6 6 VAL HG13 H 1 0.960 0.010 . 1 . . . A 6 VAL HG13 . 18722 1 53 . 1 1 6 6 VAL HG21 H 1 0.960 0.010 . 1 . . . A 6 VAL HG21 . 18722 1 54 . 1 1 6 6 VAL HG22 H 1 0.960 0.010 . 1 . . . A 6 VAL HG22 . 18722 1 55 . 1 1 6 6 VAL HG23 H 1 0.960 0.010 . 1 . . . A 6 VAL HG23 . 18722 1 56 . 1 1 6 6 VAL CA C 13 61.810 0.010 . 1 . . . A 6 VAL CA . 18722 1 57 . 1 1 6 6 VAL CB C 13 34.339 0.010 . 1 . . . A 6 VAL CB . 18722 1 58 . 1 1 6 6 VAL CG1 C 13 20.693 0.010 . 1 . . . A 6 VAL CG1 . 18722 1 59 . 1 1 6 6 VAL CG2 C 13 20.693 0.010 . 1 . . . A 6 VAL CG2 . 18722 1 60 . 1 1 6 6 VAL N N 15 123.340 0.010 . 1 . . . A 6 VAL N . 18722 1 61 . 1 1 7 7 CYS H H 1 9.150 0.010 . 1 . . . A 7 CYS H . 18722 1 62 . 1 1 7 7 CYS HA H 1 5.597 0.010 . 1 . . . A 7 CYS HA . 18722 1 63 . 1 1 7 7 CYS HB2 H 1 2.645 0.010 . 1 . . . A 7 CYS HB2 . 18722 1 64 . 1 1 7 7 CYS HB3 H 1 3.117 0.010 . 1 . . . A 7 CYS HB3 . 18722 1 65 . 1 1 7 7 CYS CA C 13 55.286 0.010 . 1 . . . A 7 CYS CA . 18722 1 66 . 1 1 7 7 CYS CB C 13 48.201 0.010 . 1 . . . A 7 CYS CB . 18722 1 67 . 1 1 7 7 CYS N N 15 127.520 0.010 . 1 . . . A 7 CYS N . 18722 1 68 . 1 1 8 8 ARG H H 1 8.696 0.010 . 1 . . . A 8 ARG H . 18722 1 69 . 1 1 8 8 ARG HA H 1 4.523 0.010 . 1 . . . A 8 ARG HA . 18722 1 70 . 1 1 8 8 ARG HB2 H 1 1.782 0.010 . 1 . . . A 8 ARG HB2 . 18722 1 71 . 1 1 8 8 ARG HB3 H 1 1.782 0.010 . 1 . . . A 8 ARG HB3 . 18722 1 72 . 1 1 8 8 ARG HG2 H 1 1.643 0.010 . 1 . . . A 8 ARG HG2 . 18722 1 73 . 1 1 8 8 ARG HG3 H 1 1.536 0.010 . 1 . . . A 8 ARG HG3 . 18722 1 74 . 1 1 8 8 ARG HD2 H 1 3.224 0.010 . 1 . . . A 8 ARG HD2 . 18722 1 75 . 1 1 8 8 ARG HD3 H 1 3.224 0.010 . 1 . . . A 8 ARG HD3 . 18722 1 76 . 1 1 8 8 ARG CA C 13 55.508 0.010 . 1 . . . A 8 ARG CA . 18722 1 77 . 1 1 8 8 ARG CB C 13 32.715 0.010 . 1 . . . A 8 ARG CB . 18722 1 78 . 1 1 8 8 ARG CG C 13 27.164 0.010 . 1 . . . A 8 ARG CG . 18722 1 79 . 1 1 8 8 ARG CD C 13 43.226 0.010 . 1 . . . A 8 ARG CD . 18722 1 80 . 1 1 8 8 ARG N N 15 123.350 0.010 . 1 . . . A 8 ARG N . 18722 1 81 . 1 1 9 9 ARG H H 1 9.600 0.010 . 1 . . . A 9 ARG H . 18722 1 82 . 1 1 9 9 ARG HA H 1 3.920 0.010 . 1 . . . A 9 ARG HA . 18722 1 83 . 1 1 9 9 ARG HB2 H 1 2.089 0.010 . 1 . . . A 9 ARG HB2 . 18722 1 84 . 1 1 9 9 ARG HB3 H 1 1.833 0.010 . 1 . . . A 9 ARG HB3 . 18722 1 85 . 1 1 9 9 ARG HG2 H 1 1.634 0.010 . 1 . . . A 9 ARG HG2 . 18722 1 86 . 1 1 9 9 ARG HG3 H 1 1.634 0.010 . 1 . . . A 9 ARG HG3 . 18722 1 87 . 1 1 9 9 ARG HD2 H 1 3.230 0.010 . 1 . . . A 9 ARG HD2 . 18722 1 88 . 1 1 9 9 ARG HD3 H 1 3.230 0.010 . 1 . . . A 9 ARG HD3 . 18722 1 89 . 1 1 9 9 ARG CA C 13 56.983 0.010 . 1 . . . A 9 ARG CA . 18722 1 90 . 1 1 9 9 ARG CB C 13 28.096 0.010 . 1 . . . A 9 ARG CB . 18722 1 91 . 1 1 9 9 ARG CG C 13 27.886 0.010 . 1 . . . A 9 ARG CG . 18722 1 92 . 1 1 9 9 ARG CD C 13 43.080 0.010 . 1 . . . A 9 ARG CD . 18722 1 93 . 1 1 10 10 GLY H H 1 8.693 0.010 . 1 . . . A 10 GLY H . 18722 1 94 . 1 1 10 10 GLY HA2 H 1 3.603 0.010 . 1 . . . A 10 GLY HA2 . 18722 1 95 . 1 1 10 10 GLY HA3 H 1 4.179 0.010 . 1 . . . A 10 GLY HA3 . 18722 1 96 . 1 1 10 10 GLY CA C 13 45.257 0.010 . 1 . . . A 10 GLY CA . 18722 1 97 . 1 1 10 10 GLY N N 15 104.380 0.010 . 1 . . . A 10 GLY N . 18722 1 98 . 1 1 11 11 VAL H H 1 7.814 0.010 . 1 . . . A 11 VAL H . 18722 1 99 . 1 1 11 11 VAL HA H 1 4.283 0.010 . 1 . . . A 11 VAL HA . 18722 1 100 . 1 1 11 11 VAL HB H 1 2.141 0.010 . 1 . . . A 11 VAL HB . 18722 1 101 . 1 1 11 11 VAL HG11 H 1 0.942 0.010 . 1 . . . A 11 VAL HG11 . 18722 1 102 . 1 1 11 11 VAL HG12 H 1 0.942 0.010 . 1 . . . A 11 VAL HG12 . 18722 1 103 . 1 1 11 11 VAL HG13 H 1 0.942 0.010 . 1 . . . A 11 VAL HG13 . 18722 1 104 . 1 1 11 11 VAL HG21 H 1 0.942 0.010 . 1 . . . A 11 VAL HG21 . 18722 1 105 . 1 1 11 11 VAL HG22 H 1 0.942 0.010 . 1 . . . A 11 VAL HG22 . 18722 1 106 . 1 1 11 11 VAL HG23 H 1 0.942 0.010 . 1 . . . A 11 VAL HG23 . 18722 1 107 . 1 1 11 11 VAL CA C 13 61.860 0.010 . 1 . . . A 11 VAL CA . 18722 1 108 . 1 1 11 11 VAL CB C 13 33.351 0.010 . 1 . . . A 11 VAL CB . 18722 1 109 . 1 1 11 11 VAL CG1 C 13 18.061 0.010 . 1 . . . A 11 VAL CG1 . 18722 1 110 . 1 1 11 11 VAL CG2 C 13 18.061 0.010 . 1 . . . A 11 VAL CG2 . 18722 1 111 . 1 1 11 11 VAL N N 15 121.870 0.010 . 1 . . . A 11 VAL N . 18722 1 112 . 1 1 12 12 CYS H H 1 9.114 0.010 . 1 . . . A 12 CYS H . 18722 1 113 . 1 1 12 12 CYS HA H 1 5.454 0.010 . 1 . . . A 12 CYS HA . 18722 1 114 . 1 1 12 12 CYS HB2 H 1 2.627 0.010 . 1 . . . A 12 CYS HB2 . 18722 1 115 . 1 1 12 12 CYS HB3 H 1 3.026 0.010 . 1 . . . A 12 CYS HB3 . 18722 1 116 . 1 1 12 12 CYS CA C 13 55.354 0.010 . 1 . . . A 12 CYS CA . 18722 1 117 . 1 1 12 12 CYS CB C 13 47.049 0.010 . 1 . . . A 12 CYS CB . 18722 1 118 . 1 1 12 12 CYS N N 15 126.480 0.010 . 1 . . . A 12 CYS N . 18722 1 119 . 1 1 13 13 ARG H H 1 8.733 0.010 . 1 . . . A 13 ARG H . 18722 1 120 . 1 1 13 13 ARG HA H 1 4.691 0.010 . 1 . . . A 13 ARG HA . 18722 1 121 . 1 1 13 13 ARG HB2 H 1 1.830 0.010 . 1 . . . A 13 ARG HB2 . 18722 1 122 . 1 1 13 13 ARG HB3 H 1 1.830 0.010 . 1 . . . A 13 ARG HB3 . 18722 1 123 . 1 1 13 13 ARG HG2 H 1 1.669 0.010 . 1 . . . A 13 ARG HG2 . 18722 1 124 . 1 1 13 13 ARG HG3 H 1 1.570 0.010 . 1 . . . A 13 ARG HG3 . 18722 1 125 . 1 1 13 13 ARG HD2 H 1 3.225 0.010 . 1 . . . A 13 ARG HD2 . 18722 1 126 . 1 1 13 13 ARG HD3 H 1 3.225 0.010 . 1 . . . A 13 ARG HD3 . 18722 1 127 . 1 1 13 13 ARG CA C 13 55.050 0.010 . 1 . . . A 13 ARG CA . 18722 1 128 . 1 1 13 13 ARG CB C 13 32.296 0.010 . 1 . . . A 13 ARG CB . 18722 1 129 . 1 1 13 13 ARG CG C 13 27.514 0.010 . 1 . . . A 13 ARG CG . 18722 1 130 . 1 1 13 13 ARG CD C 13 43.360 0.010 . 1 . . . A 13 ARG CD . 18722 1 131 . 1 1 13 13 ARG N N 15 123.800 0.010 . 1 . . . A 13 ARG N . 18722 1 132 . 1 1 14 14 CYS H H 1 9.180 0.010 . 1 . . . A 14 CYS H . 18722 1 133 . 1 1 14 14 CYS HA H 1 5.566 0.010 . 1 . . . A 14 CYS HA . 18722 1 134 . 1 1 14 14 CYS HB2 H 1 2.624 0.010 . 1 . . . A 14 CYS HB2 . 18722 1 135 . 1 1 14 14 CYS HB3 H 1 3.110 0.010 . 1 . . . A 14 CYS HB3 . 18722 1 136 . 1 1 14 14 CYS CA C 13 55.556 0.010 . 1 . . . A 14 CYS CA . 18722 1 137 . 1 1 14 14 CYS CB C 13 48.567 0.010 . 1 . . . A 14 CYS CB . 18722 1 138 . 1 1 14 14 CYS N N 15 124.240 0.010 . 1 . . . A 14 CYS N . 18722 1 139 . 1 1 15 15 VAL H H 1 8.703 0.010 . 1 . . . A 15 VAL H . 18722 1 140 . 1 1 15 15 VAL HA H 1 4.324 0.010 . 1 . . . A 15 VAL HA . 18722 1 141 . 1 1 15 15 VAL HB H 1 2.042 0.010 . 1 . . . A 15 VAL HB . 18722 1 142 . 1 1 15 15 VAL HG11 H 1 0.960 0.010 . 1 . . . A 15 VAL HG11 . 18722 1 143 . 1 1 15 15 VAL HG12 H 1 0.960 0.010 . 1 . . . A 15 VAL HG12 . 18722 1 144 . 1 1 15 15 VAL HG13 H 1 0.960 0.010 . 1 . . . A 15 VAL HG13 . 18722 1 145 . 1 1 15 15 VAL HG21 H 1 0.960 0.010 . 1 . . . A 15 VAL HG21 . 18722 1 146 . 1 1 15 15 VAL HG22 H 1 0.960 0.010 . 1 . . . A 15 VAL HG22 . 18722 1 147 . 1 1 15 15 VAL HG23 H 1 0.960 0.010 . 1 . . . A 15 VAL HG23 . 18722 1 148 . 1 1 15 15 VAL CA C 13 61.810 0.010 . 1 . . . A 15 VAL CA . 18722 1 149 . 1 1 15 15 VAL CB C 13 34.339 0.010 . 1 . . . A 15 VAL CB . 18722 1 150 . 1 1 15 15 VAL CG1 C 13 20.693 0.010 . 1 . . . A 15 VAL CG1 . 18722 1 151 . 1 1 15 15 VAL CG2 C 13 20.693 0.010 . 1 . . . A 15 VAL CG2 . 18722 1 152 . 1 1 15 15 VAL N N 15 123.340 0.010 . 1 . . . A 15 VAL N . 18722 1 153 . 1 1 16 16 CYS H H 1 9.150 0.010 . 1 . . . A 16 CYS H . 18722 1 154 . 1 1 16 16 CYS HA H 1 5.597 0.010 . 1 . . . A 16 CYS HA . 18722 1 155 . 1 1 16 16 CYS HB2 H 1 2.645 0.010 . 1 . . . A 16 CYS HB2 . 18722 1 156 . 1 1 16 16 CYS HB3 H 1 3.117 0.010 . 1 . . . A 16 CYS HB3 . 18722 1 157 . 1 1 16 16 CYS CA C 13 55.286 0.010 . 1 . . . A 16 CYS CA . 18722 1 158 . 1 1 16 16 CYS CB C 13 48.201 0.010 . 1 . . . A 16 CYS CB . 18722 1 159 . 1 1 16 16 CYS N N 15 127.520 0.010 . 1 . . . A 16 CYS N . 18722 1 160 . 1 1 17 17 ARG H H 1 8.696 0.010 . 1 . . . A 17 ARG H . 18722 1 161 . 1 1 17 17 ARG HA H 1 4.523 0.010 . 1 . . . A 17 ARG HA . 18722 1 162 . 1 1 17 17 ARG HB2 H 1 1.782 0.010 . 1 . . . A 17 ARG HB2 . 18722 1 163 . 1 1 17 17 ARG HB3 H 1 1.782 0.010 . 1 . . . A 17 ARG HB3 . 18722 1 164 . 1 1 17 17 ARG HG2 H 1 1.643 0.010 . 1 . . . A 17 ARG HG2 . 18722 1 165 . 1 1 17 17 ARG HG3 H 1 1.536 0.010 . 1 . . . A 17 ARG HG3 . 18722 1 166 . 1 1 17 17 ARG HD2 H 1 3.224 0.010 . 1 . . . A 17 ARG HD2 . 18722 1 167 . 1 1 17 17 ARG HD3 H 1 3.224 0.010 . 1 . . . A 17 ARG HD3 . 18722 1 168 . 1 1 17 17 ARG CA C 13 55.508 0.010 . 1 . . . A 17 ARG CA . 18722 1 169 . 1 1 17 17 ARG CB C 13 32.715 0.010 . 1 . . . A 17 ARG CB . 18722 1 170 . 1 1 17 17 ARG CG C 13 27.164 0.010 . 1 . . . A 17 ARG CG . 18722 1 171 . 1 1 17 17 ARG CD C 13 43.226 0.010 . 1 . . . A 17 ARG CD . 18722 1 172 . 1 1 17 17 ARG N N 15 123.350 0.010 . 1 . . . A 17 ARG N . 18722 1 173 . 1 1 18 18 ARG H H 1 9.600 0.010 . 1 . . . A 18 ARG H . 18722 1 174 . 1 1 18 18 ARG HA H 1 3.920 0.010 . 1 . . . A 18 ARG HA . 18722 1 175 . 1 1 18 18 ARG HB2 H 1 2.089 0.010 . 1 . . . A 18 ARG HB2 . 18722 1 176 . 1 1 18 18 ARG HB3 H 1 1.833 0.010 . 1 . . . A 18 ARG HB3 . 18722 1 177 . 1 1 18 18 ARG HG2 H 1 1.634 0.010 . 1 . . . A 18 ARG HG2 . 18722 1 178 . 1 1 18 18 ARG HG3 H 1 1.634 0.010 . 1 . . . A 18 ARG HG3 . 18722 1 179 . 1 1 18 18 ARG HD2 H 1 3.230 0.010 . 1 . . . A 18 ARG HD2 . 18722 1 180 . 1 1 18 18 ARG HD3 H 1 3.230 0.010 . 1 . . . A 18 ARG HD3 . 18722 1 181 . 1 1 18 18 ARG CA C 13 56.983 0.010 . 1 . . . A 18 ARG CA . 18722 1 182 . 1 1 18 18 ARG CB C 13 28.096 0.010 . 1 . . . A 18 ARG CB . 18722 1 183 . 1 1 18 18 ARG CG C 13 27.886 0.010 . 1 . . . A 18 ARG CG . 18722 1 184 . 1 1 18 18 ARG CD C 13 43.080 0.010 . 1 . . . A 18 ARG CD . 18722 1 stop_ save_