data_18938 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18938 _Entry.Title ; BTD-2[3,4] ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-03 _Entry.Accession_date 2013-01-03 _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 'Acyclic analogue of the theta-defensin BTD-2. Disulfide bonds join residues 2-11, 4-9, and 13-18.' _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. . 18938 2 'K. Johan' Rosengren . . . 18938 3 Norelle Daly . L. . 18938 4 Sonia 'Troiera Henriques' . . . 18938 5 David Craik . J. . 18938 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' . 18938 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 18938 'cyclic cystine ladder' . 18938 'cyclic peptides' . 18938 'disulfide bond' . 18938 theta-defensin . 18938 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18938 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 53 18938 '1H chemical shifts' 119 18938 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 . . 2013-04-24 2013-01-03 update BMRB 'update entry citation' 18938 1 . . 2013-02-27 2013-01-03 original author 'original release' 18938 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18722 'High resolution NMR solution structure of a symmetrical theta-defensin BTD-2' 18938 BMRB 18913 '[Aba3,16]BTD-2 cyclic peptide' 18938 BMRB 18914 '[Aba3,7,12,16]BTD-2 cyclic peptide' 18938 BMRB 18931 '[Aba5,7,12,14]BTD-2 cyclic peptide' 18938 BMRB 18937 '[Aba3,5,7,12,14,16]BTD-2 cyclic peptide' 18938 PDB 2lye 'High resolution NMR solution structure of a symmetrical theta-defensin BTD-2' 18938 PDB 2M2Y 'BMRB Entry Tracking System' 18938 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18938 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23430740 _Citation.Full_citation . _Citation.Title 'The Cyclic Cystine Ladder in -Defensins Is Important for Structure and Stability, but Not Antibacterial Activity.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 288 _Citation.Journal_issue 15 _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 10830 _Citation.Page_last 10840 _Citation.Year 2013 _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. . 18938 1 2 'K. Johan' Rosengren . . . 18938 1 3 Norelle Daly . L. . 18938 1 4 'Sonia Troeira' Henriques . . . 18938 1 5 David Craik . J. . 18938 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18938 _Assembly.ID 1 _Assembly.Name BTD-2[3,4] _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[3,4] 1 $BTD-2_3_4 A . yes native no no . . . 18938 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[3,4] 1 CYS 2 2 SG . 1 BTD-2[3,4] 1 CYS 11 11 SG . BTD-2[3,4] 2 CYS SG . BTD-2[3,4] 11 CYS SG 18938 1 2 disulfide single . 1 BTD-2[3,4] 1 CYS 4 4 SG . 1 BTD-2[3,4] 1 CYS 9 9 SG . BTD-2[3,4] 4 CYS SG . BTD-2[3,4] 9 CYS SG 18938 1 3 disulfide single . 1 BTD-2[3,4] 1 CYS 13 13 SG . 1 BTD-2[3,4] 1 CYS 18 18 SG . BTD-2[3,4] 13 CYS SG . BTD-2[3,4] 19 CYS SG 18938 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BTD-2_3_4 _Entity.Sf_category entity _Entity.Sf_framecode BTD-2_3_4 _Entity.Entry_ID 18938 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BTD-2[3,4] _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 RCVCRRGVCRCVCRRGVC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Acyclic analogue of the theta-defensin BTD-2. Residues joined by disulfide bonds are 2-11, 4-9, and 13-18.' _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 disulfide bound' _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 2014-05-12 loop_ _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 no PDB 2M2Y . "Solution Structure Of The Antimicrobial Peptide Btd-2[3,4]" . . . . . 100.00 18 100.00 100.00 1.89e+00 . . . . 18938 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 ARG . 18938 1 2 2 CYS . 18938 1 3 3 VAL . 18938 1 4 4 CYS . 18938 1 5 5 ARG . 18938 1 6 6 ARG . 18938 1 7 7 GLY . 18938 1 8 8 VAL . 18938 1 9 9 CYS . 18938 1 10 10 ARG . 18938 1 11 11 CYS . 18938 1 12 12 VAL . 18938 1 13 13 CYS . 18938 1 14 14 ARG . 18938 1 15 15 ARG . 18938 1 16 16 GLY . 18938 1 17 17 VAL . 18938 1 18 18 CYS . 18938 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 . ARG 1 1 18938 1 . CYS 2 2 18938 1 . VAL 3 3 18938 1 . CYS 4 4 18938 1 . ARG 5 5 18938 1 . ARG 6 6 18938 1 . GLY 7 7 18938 1 . VAL 8 8 18938 1 . CYS 9 9 18938 1 . ARG 10 10 18938 1 . CYS 11 11 18938 1 . VAL 12 12 18938 1 . CYS 13 13 18938 1 . ARG 14 14 18938 1 . ARG 15 15 18938 1 . GLY 16 16 18938 1 . VAL 17 17 18938 1 . CYS 18 18 18938 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 18938 _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_3_4 . 9555 organism . 'Papio anubis' 'Olive baboon' . . Eukaryota Metazoa Papio anubis . . . . . . . . . . . . . . . . . . . . . 18938 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 18938 _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_3_4 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'solid phase peptide synthesis' . . 18938 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18938 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM, pH 4' _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[3,4] 'natural abundance' . . 1 $BTD-2_3_4 . . 0.8 . . mM . . . . 18938 1 2 DSS 'natural abundance' . . . . . . 10 . . ug . . . . 18938 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18938 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18938 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18938 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM, pH 3' _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[3,4] 'natural abundance' . . 1 $BTD-2_3_4 . . 0.8 . . mM . . . . 18938 2 2 DSS 'natural abundance' . . . . . . 10 . . ug . . . . 18938 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18938 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 18938 _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 4 . pH 18938 1 pressure 1 . atm 18938 1 temperature 298 . K 18938 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr _Software.Sf_category software _Software.Sf_framecode CcpNmr _Software.Entry_ID 18938 _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 18938 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18938 1 'data analysis' 18938 1 'peak picking' 18938 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18938 _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' . . 18938 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18938 2 processing 18938 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18938 _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' . . 18938 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18938 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18938 _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' . . 18938 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18938 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 18938 _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 18938 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18938 _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 . . . 18938 1 2 spectrometer_2 Bruker Avance . 600 . . . 18938 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 18938 _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 . . . . . . . . . . . . . . . . 18938 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18938 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18938 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18938 1 5 '2D 1H-1H ECOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18938 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 18938 _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 . . . . . . . . . 18938 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18938 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 18938 _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' . . . 18938 1 3 '2D 1H-13C HSQC' . . . 18938 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 ARG HA H 1 4.135 0.01 . 1 . . . A 1 ARG HA . 18938 1 2 . 1 1 1 1 ARG HB2 H 1 1.965 0.01 . 1 . . . A 1 ARG HB2 . 18938 1 3 . 1 1 1 1 ARG HB3 H 1 1.851 0.01 . 1 . . . A 1 ARG HB3 . 18938 1 4 . 1 1 1 1 ARG HG2 H 1 1.646 0.01 . 1 . . . A 1 ARG HG2 . 18938 1 5 . 1 1 1 1 ARG HG3 H 1 1.646 0.01 . 1 . . . A 1 ARG HG3 . 18938 1 6 . 1 1 1 1 ARG HD2 H 1 3.229 0.01 . 1 . . . A 1 ARG HD2 . 18938 1 7 . 1 1 1 1 ARG HD3 H 1 3.229 0.01 . 1 . . . A 1 ARG HD3 . 18938 1 8 . 1 1 1 1 ARG HE H 1 7.250 0.01 . 1 . . . A 1 ARG HE . 18938 1 9 . 1 1 1 1 ARG CA C 13 55.407 0.01 . 1 . . . A 1 ARG CA . 18938 1 10 . 1 1 1 1 ARG CB C 13 31.000 0.01 . 1 . . . A 1 ARG CB . 18938 1 11 . 1 1 1 1 ARG CG C 13 26.349 0.01 . 1 . . . A 1 ARG CG . 18938 1 12 . 1 1 1 1 ARG CD C 13 43.248 0.01 . 1 . . . A 1 ARG CD . 18938 1 13 . 1 1 2 2 CYS H H 1 9.120 0.01 . 1 . . . A 2 CYS H . 18938 1 14 . 1 1 2 2 CYS HA H 1 5.160 0.01 . 1 . . . A 2 CYS HA . 18938 1 15 . 1 1 2 2 CYS HB2 H 1 3.139 0.01 . 1 . . . A 2 CYS HB2 . 18938 1 16 . 1 1 2 2 CYS HB3 H 1 2.782 0.01 . 1 . . . A 2 CYS HB3 . 18938 1 17 . 1 1 2 2 CYS CA C 13 56.212 0.01 . 1 . . . A 2 CYS CA . 18938 1 18 . 1 1 2 2 CYS CB C 13 44.855 0.01 . 1 . . . A 2 CYS CB . 18938 1 19 . 1 1 3 3 VAL H H 1 8.641 0.01 . 1 . . . A 3 VAL H . 18938 1 20 . 1 1 3 3 VAL HA H 1 4.270 0.01 . 1 . . . A 3 VAL HA . 18938 1 21 . 1 1 3 3 VAL HB H 1 2.037 0.01 . 1 . . . A 3 VAL HB . 18938 1 22 . 1 1 3 3 VAL HG11 H 1 0.935 0.01 . 1 . . . A 3 VAL HG11 . 18938 1 23 . 1 1 3 3 VAL HG12 H 1 0.935 0.01 . 1 . . . A 3 VAL HG12 . 18938 1 24 . 1 1 3 3 VAL HG13 H 1 0.935 0.01 . 1 . . . A 3 VAL HG13 . 18938 1 25 . 1 1 3 3 VAL HG21 H 1 0.935 0.01 . 1 . . . A 3 VAL HG21 . 18938 1 26 . 1 1 3 3 VAL HG22 H 1 0.935 0.01 . 1 . . . A 3 VAL HG22 . 18938 1 27 . 1 1 3 3 VAL HG23 H 1 0.935 0.01 . 1 . . . A 3 VAL HG23 . 18938 1 28 . 1 1 3 3 VAL CA C 13 61.928 0.01 . 1 . . . A 3 VAL CA . 18938 1 29 . 1 1 3 3 VAL CB C 13 33.852 0.01 . 1 . . . A 3 VAL CB . 18938 1 30 . 1 1 3 3 VAL CG1 C 13 20.619 0.01 . 1 . . . A 3 VAL CG1 . 18938 1 31 . 1 1 3 3 VAL CG2 C 13 20.619 0.01 . 1 . . . A 3 VAL CG2 . 18938 1 32 . 1 1 4 4 CYS H H 1 8.982 0.01 . 1 . . . A 4 CYS H . 18938 1 33 . 1 1 4 4 CYS HA H 1 5.380 0.01 . 1 . . . A 4 CYS HA . 18938 1 34 . 1 1 4 4 CYS HB2 H 1 2.759 0.01 . 1 . . . A 4 CYS HB2 . 18938 1 35 . 1 1 4 4 CYS HB3 H 1 3.094 0.01 . 1 . . . A 4 CYS HB3 . 18938 1 36 . 1 1 4 4 CYS CA C 13 55.303 0.01 . 1 . . . A 4 CYS CA . 18938 1 37 . 1 1 4 4 CYS CB C 13 46.302 0.01 . 1 . . . A 4 CYS CB . 18938 1 38 . 1 1 5 5 ARG H H 1 8.689 0.01 . 1 . . . A 5 ARG H . 18938 1 39 . 1 1 5 5 ARG HA H 1 4.483 0.01 . 1 . . . A 5 ARG HA . 18938 1 40 . 1 1 5 5 ARG HB2 H 1 1.785 0.01 . 1 . . . A 5 ARG HB2 . 18938 1 41 . 1 1 5 5 ARG HB3 H 1 1.785 0.01 . 1 . . . A 5 ARG HB3 . 18938 1 42 . 1 1 5 5 ARG HG2 H 1 1.651 0.01 . 1 . . . A 5 ARG HG2 . 18938 1 43 . 1 1 5 5 ARG HG3 H 1 1.562 0.01 . 1 . . . A 5 ARG HG3 . 18938 1 44 . 1 1 5 5 ARG HD2 H 1 3.214 0.01 . 1 . . . A 5 ARG HD2 . 18938 1 45 . 1 1 5 5 ARG HD3 H 1 3.214 0.01 . 1 . . . A 5 ARG HD3 . 18938 1 46 . 1 1 5 5 ARG HE H 1 7.232 0.01 . 1 . . . A 5 ARG HE . 18938 1 47 . 1 1 5 5 ARG CA C 13 55.816 0.01 . 1 . . . A 5 ARG CA . 18938 1 48 . 1 1 5 5 ARG CB C 13 32.319 0.01 . 1 . . . A 5 ARG CB . 18938 1 49 . 1 1 5 5 ARG CG C 13 27.301 0.01 . 1 . . . A 5 ARG CG . 18938 1 50 . 1 1 5 5 ARG CD C 13 43.152 0.01 . 1 . . . A 5 ARG CD . 18938 1 51 . 1 1 6 6 ARG H H 1 9.216 0.01 . 1 . . . A 6 ARG H . 18938 1 52 . 1 1 6 6 ARG HA H 1 4.021 0.01 . 1 . . . A 6 ARG HA . 18938 1 53 . 1 1 6 6 ARG HB2 H 1 1.824 0.01 . 1 . . . A 6 ARG HB2 . 18938 1 54 . 1 1 6 6 ARG HB3 H 1 2.036 0.01 . 1 . . . A 6 ARG HB3 . 18938 1 55 . 1 1 6 6 ARG HG2 H 1 1.620 0.01 . 1 . . . A 6 ARG HG2 . 18938 1 56 . 1 1 6 6 ARG HG3 H 1 1.620 0.01 . 1 . . . A 6 ARG HG3 . 18938 1 57 . 1 1 6 6 ARG HD2 H 1 3.227 0.01 . 1 . . . A 6 ARG HD2 . 18938 1 58 . 1 1 6 6 ARG HD3 H 1 3.227 0.01 . 1 . . . A 6 ARG HD3 . 18938 1 59 . 1 1 6 6 ARG HE H 1 7.225 0.01 . 1 . . . A 6 ARG HE . 18938 1 60 . 1 1 6 6 ARG CA C 13 56.806 0.01 . 1 . . . A 6 ARG CA . 18938 1 61 . 1 1 6 6 ARG CB C 13 28.812 0.01 . 1 . . . A 6 ARG CB . 18938 1 62 . 1 1 6 6 ARG CG C 13 27.624 0.01 . 1 . . . A 6 ARG CG . 18938 1 63 . 1 1 6 6 ARG CD C 13 43.358 0.01 . 1 . . . A 6 ARG CD . 18938 1 64 . 1 1 7 7 GLY H H 1 8.645 0.01 . 1 . . . A 7 GLY H . 18938 1 65 . 1 1 7 7 GLY HA2 H 1 3.639 0.01 . 1 . . . A 7 GLY HA2 . 18938 1 66 . 1 1 7 7 GLY HA3 H 1 4.165 0.01 . 1 . . . A 7 GLY HA3 . 18938 1 67 . 1 1 7 7 GLY CA C 13 45.197 0.01 . 1 . . . A 7 GLY CA . 18938 1 68 . 1 1 8 8 VAL H H 1 7.899 0.01 . 1 . . . A 8 VAL H . 18938 1 69 . 1 1 8 8 VAL HA H 1 4.215 0.01 . 1 . . . A 8 VAL HA . 18938 1 70 . 1 1 8 8 VAL HB H 1 2.116 0.01 . 1 . . . A 8 VAL HB . 18938 1 71 . 1 1 8 8 VAL HG11 H 1 0.935 0.01 . 1 . . . A 8 VAL HG11 . 18938 1 72 . 1 1 8 8 VAL HG12 H 1 0.935 0.01 . 1 . . . A 8 VAL HG12 . 18938 1 73 . 1 1 8 8 VAL HG13 H 1 0.935 0.01 . 1 . . . A 8 VAL HG13 . 18938 1 74 . 1 1 8 8 VAL HG21 H 1 0.935 0.01 . 1 . . . A 8 VAL HG21 . 18938 1 75 . 1 1 8 8 VAL HG22 H 1 0.935 0.01 . 1 . . . A 8 VAL HG22 . 18938 1 76 . 1 1 8 8 VAL HG23 H 1 0.935 0.01 . 1 . . . A 8 VAL HG23 . 18938 1 77 . 1 1 8 8 VAL CA C 13 62.144 0.01 . 1 . . . A 8 VAL CA . 18938 1 78 . 1 1 8 8 VAL CB C 13 33.034 0.01 . 1 . . . A 8 VAL CB . 18938 1 79 . 1 1 8 8 VAL CG1 C 13 20.986 0.01 . 1 . . . A 8 VAL CG1 . 18938 1 80 . 1 1 8 8 VAL CG2 C 13 20.986 0.01 . 1 . . . A 8 VAL CG2 . 18938 1 81 . 1 1 9 9 CYS H H 1 8.983 0.01 . 1 . . . A 9 CYS H . 18938 1 82 . 1 1 9 9 CYS HA H 1 5.254 0.01 . 1 . . . A 9 CYS HA . 18938 1 83 . 1 1 9 9 CYS HB2 H 1 2.815 0.01 . 1 . . . A 9 CYS HB2 . 18938 1 84 . 1 1 9 9 CYS HB3 H 1 3.044 0.01 . 1 . . . A 9 CYS HB3 . 18938 1 85 . 1 1 9 9 CYS CA C 13 55.055 0.01 . 1 . . . A 9 CYS CA . 18938 1 86 . 1 1 9 9 CYS CB C 13 44.978 0.01 . 1 . . . A 9 CYS CB . 18938 1 87 . 1 1 10 10 ARG H H 1 8.755 0.01 . 1 . . . A 10 ARG H . 18938 1 88 . 1 1 10 10 ARG HA H 1 4.635 0.01 . 1 . . . A 10 ARG HA . 18938 1 89 . 1 1 10 10 ARG HB2 H 1 1.783 0.01 . 1 . . . A 10 ARG HB2 . 18938 1 90 . 1 1 10 10 ARG HB3 H 1 1.872 0.01 . 1 . . . A 10 ARG HB3 . 18938 1 91 . 1 1 10 10 ARG HG2 H 1 1.629 0.01 . 1 . . . A 10 ARG HG2 . 18938 1 92 . 1 1 10 10 ARG HG3 H 1 1.629 0.01 . 1 . . . A 10 ARG HG3 . 18938 1 93 . 1 1 10 10 ARG HD2 H 1 3.217 0.01 . 1 . . . A 10 ARG HD2 . 18938 1 94 . 1 1 10 10 ARG HD3 H 1 3.217 0.01 . 1 . . . A 10 ARG HD3 . 18938 1 95 . 1 1 10 10 ARG HE H 1 7.209 0.01 . 1 . . . A 10 ARG HE . 18938 1 96 . 1 1 10 10 ARG CA C 13 56.114 0.01 . 1 . . . A 10 ARG CA . 18938 1 97 . 1 1 10 10 ARG CB C 13 31.660 0.01 . 1 . . . A 10 ARG CB . 18938 1 98 . 1 1 10 10 ARG CD C 13 43.179 0.01 . 1 . . . A 10 ARG CD . 18938 1 99 . 1 1 11 11 CYS H H 1 8.882 0.01 . 1 . . . A 11 CYS H . 18938 1 100 . 1 1 11 11 CYS HA H 1 5.157 0.01 . 1 . . . A 11 CYS HA . 18938 1 101 . 1 1 11 11 CYS HB2 H 1 3.091 0.01 . 1 . . . A 11 CYS HB2 . 18938 1 102 . 1 1 11 11 CYS HB3 H 1 3.029 0.01 . 1 . . . A 11 CYS HB3 . 18938 1 103 . 1 1 11 11 CYS CA C 13 55.303 0.01 . 1 . . . A 11 CYS CA . 18938 1 104 . 1 1 11 11 CYS CB C 13 44.671 0.01 . 1 . . . A 11 CYS CB . 18938 1 105 . 1 1 12 12 VAL H H 1 8.356 0.01 . 1 . . . A 12 VAL H . 18938 1 106 . 1 1 12 12 VAL HA H 1 4.206 0.01 . 1 . . . A 12 VAL HA . 18938 1 107 . 1 1 12 12 VAL HB H 1 2.042 0.01 . 1 . . . A 12 VAL HB . 18938 1 108 . 1 1 12 12 VAL HG11 H 1 0.933 0.01 . 1 . . . A 12 VAL HG11 . 18938 1 109 . 1 1 12 12 VAL HG12 H 1 0.933 0.01 . 1 . . . A 12 VAL HG12 . 18938 1 110 . 1 1 12 12 VAL HG13 H 1 0.933 0.01 . 1 . . . A 12 VAL HG13 . 18938 1 111 . 1 1 12 12 VAL HG21 H 1 0.933 0.01 . 1 . . . A 12 VAL HG21 . 18938 1 112 . 1 1 12 12 VAL HG22 H 1 0.933 0.01 . 1 . . . A 12 VAL HG22 . 18938 1 113 . 1 1 12 12 VAL HG23 H 1 0.933 0.01 . 1 . . . A 12 VAL HG23 . 18938 1 114 . 1 1 12 12 VAL CA C 13 62.144 0.01 . 1 . . . A 12 VAL CA . 18938 1 115 . 1 1 12 12 VAL CB C 13 33.336 0.01 . 1 . . . A 12 VAL CB . 18938 1 116 . 1 1 12 12 VAL CG1 C 13 20.652 0.01 . 1 . . . A 12 VAL CG1 . 18938 1 117 . 1 1 12 12 VAL CG2 C 13 20.652 0.01 . 1 . . . A 12 VAL CG2 . 18938 1 118 . 1 1 13 13 CYS H H 1 8.747 0.01 . 1 . . . A 13 CYS H . 18938 1 119 . 1 1 13 13 CYS HA H 1 4.934 0.01 . 1 . . . A 13 CYS HA . 18938 1 120 . 1 1 13 13 CYS HB2 H 1 3.047 0.01 . 1 . . . A 13 CYS HB2 . 18938 1 121 . 1 1 13 13 CYS HB3 H 1 2.944 0.01 . 1 . . . A 13 CYS HB3 . 18938 1 122 . 1 1 13 13 CYS CA C 13 55.510 0.01 . 1 . . . A 13 CYS CA . 18938 1 123 . 1 1 13 13 CYS CB C 13 44.711 0.01 . 1 . . . A 13 CYS CB . 18938 1 124 . 1 1 14 14 ARG H H 1 8.681 0.01 . 1 . . . A 14 ARG H . 18938 1 125 . 1 1 14 14 ARG HA H 1 4.335 0.01 . 1 . . . A 14 ARG HA . 18938 1 126 . 1 1 14 14 ARG HB2 H 1 1.801 0.01 . 1 . . . A 14 ARG HB2 . 18938 1 127 . 1 1 14 14 ARG HB3 H 1 1.801 0.01 . 1 . . . A 14 ARG HB3 . 18938 1 128 . 1 1 14 14 ARG HG2 H 1 1.653 0.01 . 1 . . . A 14 ARG HG2 . 18938 1 129 . 1 1 14 14 ARG HG3 H 1 1.653 0.01 . 1 . . . A 14 ARG HG3 . 18938 1 130 . 1 1 14 14 ARG HD2 H 1 3.216 0.01 . 1 . . . A 14 ARG HD2 . 18938 1 131 . 1 1 14 14 ARG HD3 H 1 3.216 0.01 . 1 . . . A 14 ARG HD3 . 18938 1 132 . 1 1 14 14 ARG HE H 1 7.229 0.01 . 1 . . . A 14 ARG HE . 18938 1 133 . 1 1 14 14 ARG CA C 13 56.741 0.01 . 1 . . . A 14 ARG CA . 18938 1 134 . 1 1 14 14 ARG CB C 13 30.988 0.01 . 1 . . . A 14 ARG CB . 18938 1 135 . 1 1 14 14 ARG CG C 13 26.380 0.01 . 1 . . . A 14 ARG CG . 18938 1 136 . 1 1 14 14 ARG CD C 13 43.248 0.01 . 1 . . . A 14 ARG CD . 18938 1 137 . 1 1 15 15 ARG H H 1 8.754 0.01 . 1 . . . A 15 ARG H . 18938 1 138 . 1 1 15 15 ARG HA H 1 4.133 0.01 . 1 . . . A 15 ARG HA . 18938 1 139 . 1 1 15 15 ARG HB2 H 1 1.858 0.01 . 1 . . . A 15 ARG HB2 . 18938 1 140 . 1 1 15 15 ARG HB3 H 1 1.976 0.01 . 1 . . . A 15 ARG HB3 . 18938 1 141 . 1 1 15 15 ARG HG2 H 1 1.607 0.01 . 1 . . . A 15 ARG HG2 . 18938 1 142 . 1 1 15 15 ARG HG3 H 1 1.607 0.01 . 1 . . . A 15 ARG HG3 . 18938 1 143 . 1 1 15 15 ARG HD2 H 1 3.220 0.01 . 1 . . . A 15 ARG HD2 . 18938 1 144 . 1 1 15 15 ARG HD3 H 1 3.220 0.01 . 1 . . . A 15 ARG HD3 . 18938 1 145 . 1 1 15 15 ARG HE H 1 7.208 0.01 . 1 . . . A 15 ARG HE . 18938 1 146 . 1 1 15 15 ARG CA C 13 56.698 0.01 . 1 . . . A 15 ARG CA . 18938 1 147 . 1 1 15 15 ARG CB C 13 29.558 0.01 . 1 . . . A 15 ARG CB . 18938 1 148 . 1 1 15 15 ARG CG C 13 27.317 0.01 . 1 . . . A 15 ARG CG . 18938 1 149 . 1 1 15 15 ARG CD C 13 43.275 0.01 . 1 . . . A 15 ARG CD . 18938 1 150 . 1 1 16 16 GLY H H 1 8.435 0.01 . 1 . . . A 16 GLY H . 18938 1 151 . 1 1 16 16 GLY HA2 H 1 4.190 0.01 . 1 . . . A 16 GLY HA2 . 18938 1 152 . 1 1 16 16 GLY HA3 H 1 3.684 0.01 . 1 . . . A 16 GLY HA3 . 18938 1 153 . 1 1 16 16 GLY CA C 13 45.326 0.01 . 1 . . . A 16 GLY CA . 18938 1 154 . 1 1 17 17 VAL H H 1 7.879 0.01 . 1 . . . A 17 VAL H . 18938 1 155 . 1 1 17 17 VAL HA H 1 4.186 0.01 . 1 . . . A 17 VAL HA . 18938 1 156 . 1 1 17 17 VAL HB H 1 2.129 0.01 . 1 . . . A 17 VAL HB . 18938 1 157 . 1 1 17 17 VAL HG11 H 1 0.965 0.01 . 1 . . . A 17 VAL HG11 . 18938 1 158 . 1 1 17 17 VAL HG12 H 1 0.965 0.01 . 1 . . . A 17 VAL HG12 . 18938 1 159 . 1 1 17 17 VAL HG13 H 1 0.965 0.01 . 1 . . . A 17 VAL HG13 . 18938 1 160 . 1 1 17 17 VAL HG21 H 1 0.965 0.01 . 1 . . . A 17 VAL HG21 . 18938 1 161 . 1 1 17 17 VAL HG22 H 1 0.965 0.01 . 1 . . . A 17 VAL HG22 . 18938 1 162 . 1 1 17 17 VAL HG23 H 1 0.965 0.01 . 1 . . . A 17 VAL HG23 . 18938 1 163 . 1 1 17 17 VAL CA C 13 62.445 0.01 . 1 . . . A 17 VAL CA . 18938 1 164 . 1 1 17 17 VAL CB C 13 32.874 0.01 . 1 . . . A 17 VAL CB . 18938 1 165 . 1 1 17 17 VAL CG1 C 13 21.162 0.01 . 1 . . . A 17 VAL CG1 . 18938 1 166 . 1 1 17 17 VAL CG2 C 13 21.162 0.01 . 1 . . . A 17 VAL CG2 . 18938 1 167 . 1 1 18 18 CYS H H 1 8.401 0.01 . 1 . . . A 18 CYS H . 18938 1 168 . 1 1 18 18 CYS HA H 1 4.600 0.01 . 1 . . . A 18 CYS HA . 18938 1 169 . 1 1 18 18 CYS HB2 H 1 3.231 0.01 . 1 . . . A 18 CYS HB2 . 18938 1 170 . 1 1 18 18 CYS HB3 H 1 2.996 0.01 . 1 . . . A 18 CYS HB3 . 18938 1 171 . 1 1 18 18 CYS CA C 13 55.215 0.01 . 1 . . . A 18 CYS CA . 18938 1 172 . 1 1 18 18 CYS CB C 13 42.994 0.01 . 1 . . . A 18 CYS CB . 18938 1 stop_ save_