data_19878 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19878 _Entry.Title ; Structure of Platypus 'Intermediate' Defensin-like Peptide (Int-DLP) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-27 _Entry.Accession_date 2014-03-27 _Entry.Last_release_date 2014-09-15 _Entry.Original_release_date 2014-09-15 _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 . _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 Allan Torres . M. . 19878 2 Paramjit Bansal . S. . 19878 3 Jennifer Koh . MS . 19878 4 Guilhem Pages . . . 19878 5 Ming Wu . J. . 19878 6 Philip Kuchel . W. . 19878 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' . 19878 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'defensin-like peptide' . 19878 'platypus defensin' . 19878 beta-defensin . 19878 intermediate-DLP . 19878 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19878 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 216 19878 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-09-15 2014-03-27 original author . 19878 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1b8w 'DLP-1 (defensin-like peptide 1) from platypus venom' 19878 PDB 1zue 'DLP-2 (defensin-like peptide 2) from platypus venom' 19878 PDB 1bnb 'bovine beta-defensin-12' 19878 PDB 2MN3 'BMRB Entry Tracking System' 19878 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 19878 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24694388 _Citation.Full_citation . _Citation.Title "Structure and antimicrobial activity of platypus 'intermediate' defensin-like peptide" _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 588 _Citation.Journal_issue 9 _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 1821 _Citation.Page_last 1826 _Citation.Year 2014 _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 Allan Torres . M. . 19878 1 2 Paramjit Bansal . S. . 19878 1 3 Jennifer Koh . MS . 19878 1 4 Guilhem Pages . . . 19878 1 5 Ming Wu . J. . 19878 1 6 Philip Kuchel . W. . 19878 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 19878 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1101/gr.7149808 _Citation.PubMed_ID 18463304 _Citation.Full_citation . _Citation.Title 'Defensins and the convergent evolution of platypus and reptile venom genes' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Genome Res' _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 6 _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 986 _Citation.Page_last 994 _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 Camilla Whittington . M. . 19878 2 2 Anthony Papenfuss . T. . 19878 2 3 Paramjit Bansal . . . 19878 2 4 Allan Torres . M. . 19878 2 5 Emily Wong . SW . 19878 2 6 Janine Deakin . E. . 19878 2 7 Tina Graves . . . 19878 2 8 Amber Alsop . . . 19878 2 9 Kyriena Schatzkamer . . . 19878 2 10 Colin Kremitzki . . . 19878 2 11 Chris Ponting . P. . 19878 2 12 Peter Temple-Smith . . . 19878 2 13 Wesley Warren . C. . 19878 2 14 Philip Kuchel . W. . 19878 2 15 Belov Katherine . . . 19878 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19878 _Assembly.ID 1 _Assembly.Name Int-DLP _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 Int-DLP 1 $Int-DLP A . yes native no no . . . 19878 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 19878 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . 19878 1 3 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . 19878 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Int-DLP _Entity.Sf_category entity _Entity.Sf_framecode Int-DLP _Entity.Entry_ID 19878 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Int-DLP _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 ; RRRRRRPPCEDVNGQCQPRG NPCLRLRGACPRGSRCCMPT VAAH ; _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 44 _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 5000.910 _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 UniProtKB P0C8B1 . Defensin-Bvl . . . . . . . . . . . . . . 19878 1 2 no PDB 2MN3 . "Structure Of Platypus 'intermediate' Defensin-like Peptide (int-dlp)" . . . . . 100.00 44 100.00 100.00 2.42e-20 . . . . 19878 1 3 no SP P0C8B1 . "RecName: Full=Defensin-BvL; Short=DefB-vL; Short=OaDefB-vL; Flags: Precursor [Ornithorhynchus anatinus]" . . . . . 100.00 68 100.00 100.00 2.93e-21 . . . . 19878 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 . ARG . 19878 1 2 . ARG . 19878 1 3 . ARG . 19878 1 4 . ARG . 19878 1 5 . ARG . 19878 1 6 . ARG . 19878 1 7 . PRO . 19878 1 8 . PRO . 19878 1 9 . CYS . 19878 1 10 . GLU . 19878 1 11 . ASP . 19878 1 12 . VAL . 19878 1 13 . ASN . 19878 1 14 . GLY . 19878 1 15 . GLN . 19878 1 16 . CYS . 19878 1 17 . GLN . 19878 1 18 . PRO . 19878 1 19 . ARG . 19878 1 20 . GLY . 19878 1 21 . ASN . 19878 1 22 . PRO . 19878 1 23 . CYS . 19878 1 24 . LEU . 19878 1 25 . ARG . 19878 1 26 . LEU . 19878 1 27 . ARG . 19878 1 28 . GLY . 19878 1 29 . ALA . 19878 1 30 . CYS . 19878 1 31 . PRO . 19878 1 32 . ARG . 19878 1 33 . GLY . 19878 1 34 . SER . 19878 1 35 . ARG . 19878 1 36 . CYS . 19878 1 37 . CYS . 19878 1 38 . MET . 19878 1 39 . PRO . 19878 1 40 . THR . 19878 1 41 . VAL . 19878 1 42 . ALA . 19878 1 43 . ALA . 19878 1 44 . HIS . 19878 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 19878 1 . ARG 2 2 19878 1 . ARG 3 3 19878 1 . ARG 4 4 19878 1 . ARG 5 5 19878 1 . ARG 6 6 19878 1 . PRO 7 7 19878 1 . PRO 8 8 19878 1 . CYS 9 9 19878 1 . GLU 10 10 19878 1 . ASP 11 11 19878 1 . VAL 12 12 19878 1 . ASN 13 13 19878 1 . GLY 14 14 19878 1 . GLN 15 15 19878 1 . CYS 16 16 19878 1 . GLN 17 17 19878 1 . PRO 18 18 19878 1 . ARG 19 19 19878 1 . GLY 20 20 19878 1 . ASN 21 21 19878 1 . PRO 22 22 19878 1 . CYS 23 23 19878 1 . LEU 24 24 19878 1 . ARG 25 25 19878 1 . LEU 26 26 19878 1 . ARG 27 27 19878 1 . GLY 28 28 19878 1 . ALA 29 29 19878 1 . CYS 30 30 19878 1 . PRO 31 31 19878 1 . ARG 32 32 19878 1 . GLY 33 33 19878 1 . SER 34 34 19878 1 . ARG 35 35 19878 1 . CYS 36 36 19878 1 . CYS 37 37 19878 1 . MET 38 38 19878 1 . PRO 39 39 19878 1 . THR 40 40 19878 1 . VAL 41 41 19878 1 . ALA 42 42 19878 1 . ALA 43 43 19878 1 . HIS 44 44 19878 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 19878 _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 $Int-DLP . 9258 organism . 'Ornithorhynchus anatinus' platypus . . Eukaryota Metazoa Ornithorhynchus anatinus . . . . . . . . . . . . . . . . . . platypus . . 19878 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 19878 _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 $Int-DLP . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19878 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19878 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'chemically synthesized Int-DLP' _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 Int-DLP 'natural abundance' . . 1 $Int-DLP . . . 1 2 mM . . . . 19878 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 19878 _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 temperature 298 . K 19878 1 pH 3.5 . pH 19878 1 pressure 1 . atm 19878 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19878 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19878 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19878 1 'data analysis' 19878 1 'structure solution' 19878 1 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 19878 _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 19878 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 19878 _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 . . . 19878 1 2 spectrometer_2 Bruker Avance . 800 . . . 19878 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 19878 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19878 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19878 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19878 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19878 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 19878 _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 water protons . . . . ppm 4.78 na direct 1.0 . . . . . . . . . 19878 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 19878 _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 NOESY' . . . 19878 1 3 '2D 1H-1H COSY' . . . 19878 1 4 '2D 1H-1H TOCSY' . . . 19878 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CYANA . . 19878 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 2 2 ARG H H 1 8.518 0.000 . . . . . A 2 ARG H . 19878 1 2 . 1 1 2 2 ARG HA H 1 4.349 0.000 . . . . . A 2 ARG HA . 19878 1 3 . 1 1 3 3 ARG H H 1 8.502 0.000 . . . . . A 3 ARG H . 19878 1 4 . 1 1 3 3 ARG HA H 1 4.579 0.000 . . . . . A 3 ARG HA . 19878 1 5 . 1 1 4 4 ARG H H 1 8.495 0.000 . . . . . A 4 ARG H . 19878 1 6 . 1 1 4 4 ARG HA H 1 4.334 0.000 . . . . . A 4 ARG HA . 19878 1 7 . 1 1 5 5 ARG HA H 1 4.070 0.002 . . . . . A 5 ARG HA . 19878 1 8 . 1 1 5 5 ARG HB2 H 1 1.676 0.000 . . . . . A 5 ARG HB2 . 19878 1 9 . 1 1 5 5 ARG HB3 H 1 1.938 0.001 . . . . . A 5 ARG HB3 . 19878 1 10 . 1 1 5 5 ARG HD2 H 1 3.244 0.000 . . . . . A 5 ARG HD2 . 19878 1 11 . 1 1 6 6 ARG H H 1 8.815 0.000 . . . . . A 6 ARG H . 19878 1 12 . 1 1 6 6 ARG HA H 1 4.390 0.000 . . . . . A 6 ARG HA . 19878 1 13 . 1 1 6 6 ARG HB2 H 1 1.668 0.000 . . . . . A 6 ARG HB2 . 19878 1 14 . 1 1 6 6 ARG HB3 H 1 1.801 0.000 . . . . . A 6 ARG HB3 . 19878 1 15 . 1 1 7 7 PRO HB3 H 1 2.370 0.003 . . . . . . 7 PRO HB3 . 19878 1 16 . 1 1 7 7 PRO HD2 H 1 3.666 0.004 . . . . . . 7 PRO HD2 . 19878 1 17 . 1 1 7 7 PRO HD3 H 1 3.810 0.002 . . . . . . 7 PRO HD3 . 19878 1 18 . 1 1 8 8 PRO HB2 H 1 2.060 0.000 . . . . . . 8 PRO HB2 . 19878 1 19 . 1 1 8 8 PRO HB3 H 1 2.507 0.001 . . . . . . 8 PRO HB3 . 19878 1 20 . 1 1 8 8 PRO HG2 H 1 1.944 0.000 . . . . . . 8 PRO HG2 . 19878 1 21 . 1 1 8 8 PRO HD2 H 1 3.699 0.008 . . . . . . 8 PRO HD2 . 19878 1 22 . 1 1 8 8 PRO HD3 H 1 3.889 0.004 . . . . . . 8 PRO HD3 . 19878 1 23 . 1 1 9 9 CYS HA H 1 4.049 0.007 . . . . . A 9 CYS HA . 19878 1 24 . 1 1 9 9 CYS HB2 H 1 2.671 0.004 . . . . . A 9 CYS HB2 . 19878 1 25 . 1 1 9 9 CYS HB3 H 1 2.977 0.004 . . . . . A 9 CYS HB3 . 19878 1 26 . 1 1 10 10 GLU HA H 1 4.365 0.000 . . . . . A 10 GLU HA . 19878 1 27 . 1 1 10 10 GLU HB3 H 1 2.119 0.001 . . . . . A 10 GLU HB3 . 19878 1 28 . 1 1 10 10 GLU HG2 H 1 2.506 0.000 . . . . . A 10 GLU HG2 . 19878 1 29 . 1 1 10 10 GLU HG3 H 1 2.535 0.007 . . . . . A 10 GLU HG3 . 19878 1 30 . 1 1 11 11 ASP H H 1 7.970 0.002 . . . . . A 11 ASP H . 19878 1 31 . 1 1 11 11 ASP HA H 1 4.679 0.000 . . . . . A 11 ASP HA . 19878 1 32 . 1 1 11 11 ASP HB2 H 1 2.974 0.000 . . . . . A 11 ASP HB2 . 19878 1 33 . 1 1 12 12 VAL H H 1 7.452 0.003 . . . . . A 12 VAL H . 19878 1 34 . 1 1 12 12 VAL HA H 1 4.596 0.002 . . . . . A 12 VAL HA . 19878 1 35 . 1 1 12 12 VAL HB H 1 2.509 0.002 . . . . . A 12 VAL HB . 19878 1 36 . 1 1 12 12 VAL HG21 H 1 0.850 0.003 . . . . . A 12 VAL QG2 . 19878 1 37 . 1 1 12 12 VAL HG22 H 1 0.850 0.003 . . . . . A 12 VAL QG2 . 19878 1 38 . 1 1 12 12 VAL HG23 H 1 0.850 0.003 . . . . . A 12 VAL QG2 . 19878 1 39 . 1 1 13 13 ASN H H 1 7.709 0.000 . . . . . A 13 ASN H . 19878 1 40 . 1 1 13 13 ASN HA H 1 4.369 0.003 . . . . . A 13 ASN HA . 19878 1 41 . 1 1 13 13 ASN HB2 H 1 2.980 0.000 . . . . . A 13 ASN HB2 . 19878 1 42 . 1 1 13 13 ASN HB3 H 1 3.088 0.001 . . . . . A 13 ASN HB3 . 19878 1 43 . 1 1 13 13 ASN HD21 H 1 6.876 0.000 . . . . . A 13 ASN HD21 . 19878 1 44 . 1 1 13 13 ASN HD22 H 1 7.480 0.000 . . . . . A 13 ASN HD22 . 19878 1 45 . 1 1 14 14 GLY H H 1 7.550 0.000 . . . . . A 14 GLY H . 19878 1 46 . 1 1 14 14 GLY HA2 H 1 3.313 0.000 . . . . . A 14 GLY HA2 . 19878 1 47 . 1 1 14 14 GLY HA3 H 1 4.578 0.000 . . . . . A 14 GLY HA3 . 19878 1 48 . 1 1 15 15 GLN H H 1 8.861 0.003 . . . . . A 15 GLN H . 19878 1 49 . 1 1 15 15 GLN HA H 1 4.554 0.000 . . . . . A 15 GLN HA . 19878 1 50 . 1 1 15 15 GLN HB2 H 1 1.859 0.006 . . . . . A 15 GLN HB2 . 19878 1 51 . 1 1 15 15 GLN HB3 H 1 1.930 0.001 . . . . . A 15 GLN HB3 . 19878 1 52 . 1 1 15 15 GLN HG2 H 1 2.278 0.001 . . . . . A 15 GLN HG2 . 19878 1 53 . 1 1 15 15 GLN HE21 H 1 6.893 0.003 . . . . . A 15 GLN HE21 . 19878 1 54 . 1 1 15 15 GLN HE22 H 1 7.568 0.002 . . . . . A 15 GLN HE22 . 19878 1 55 . 1 1 16 16 CYS H H 1 9.086 0.001 . . . . . A 16 CYS H . 19878 1 56 . 1 1 16 16 CYS HA H 1 5.233 0.002 . . . . . A 16 CYS HA . 19878 1 57 . 1 1 16 16 CYS HB2 H 1 2.909 0.009 . . . . . A 16 CYS HB2 . 19878 1 58 . 1 1 16 16 CYS HB3 H 1 2.954 0.006 . . . . . A 16 CYS HB3 . 19878 1 59 . 1 1 17 17 GLN H H 1 9.471 0.001 . . . . . A 17 GLN H . 19878 1 60 . 1 1 17 17 GLN HA H 1 5.105 0.001 . . . . . A 17 GLN HA . 19878 1 61 . 1 1 17 17 GLN HB2 H 1 1.993 0.000 . . . . . A 17 GLN HB2 . 19878 1 62 . 1 1 17 17 GLN HB3 H 1 2.161 0.003 . . . . . A 17 GLN HB3 . 19878 1 63 . 1 1 17 17 GLN HG2 H 1 2.258 0.002 . . . . . A 17 GLN HG2 . 19878 1 64 . 1 1 17 17 GLN HG3 H 1 2.426 0.002 . . . . . A 17 GLN HG3 . 19878 1 65 . 1 1 17 17 GLN HE21 H 1 6.792 0.001 . . . . . A 17 GLN HE21 . 19878 1 66 . 1 1 17 17 GLN HE22 H 1 7.133 0.001 . . . . . A 17 GLN HE22 . 19878 1 67 . 1 1 18 18 PRO HA H 1 4.623 0.001 . . . . . A 18 PRO HA . 19878 1 68 . 1 1 18 18 PRO HB2 H 1 2.064 0.003 . . . . . A 18 PRO HB2 . 19878 1 69 . 1 1 18 18 PRO HB3 H 1 2.417 0.002 . . . . . A 18 PRO HB3 . 19878 1 70 . 1 1 18 18 PRO HG2 H 1 1.968 0.000 . . . . . A 18 PRO HG2 . 19878 1 71 . 1 1 18 18 PRO HD2 H 1 3.732 0.005 . . . . . A 18 PRO HD2 . 19878 1 72 . 1 1 18 18 PRO HD3 H 1 3.872 0.007 . . . . . A 18 PRO HD3 . 19878 1 73 . 1 1 19 19 ARG H H 1 8.284 0.000 . . . . . A 19 ARG H . 19878 1 74 . 1 1 19 19 ARG HA H 1 3.927 0.001 . . . . . A 19 ARG HA . 19878 1 75 . 1 1 19 19 ARG HB2 H 1 1.734 0.002 . . . . . A 19 ARG HB2 . 19878 1 76 . 1 1 19 19 ARG HB3 H 1 1.807 0.002 . . . . . A 19 ARG HB3 . 19878 1 77 . 1 1 19 19 ARG HG2 H 1 1.570 0.002 . . . . . A 19 ARG HG2 . 19878 1 78 . 1 1 19 19 ARG HD2 H 1 3.181 0.000 . . . . . A 19 ARG HD2 . 19878 1 79 . 1 1 20 20 GLY H H 1 8.550 0.002 . . . . . A 20 GLY H . 19878 1 80 . 1 1 20 20 GLY HA2 H 1 3.879 0.004 . . . . . A 20 GLY HA2 . 19878 1 81 . 1 1 20 20 GLY HA3 H 1 4.002 0.003 . . . . . A 20 GLY HA3 . 19878 1 82 . 1 1 21 21 ASN H H 1 7.667 0.000 . . . . . A 21 ASN H . 19878 1 83 . 1 1 21 21 ASN HA H 1 5.007 0.002 . . . . . A 21 ASN HA . 19878 1 84 . 1 1 21 21 ASN HB2 H 1 2.731 0.000 . . . . . A 21 ASN HB2 . 19878 1 85 . 1 1 21 21 ASN HB3 H 1 2.837 0.003 . . . . . A 21 ASN HB3 . 19878 1 86 . 1 1 21 21 ASN HD21 H 1 7.119 0.001 . . . . . A 21 ASN HD21 . 19878 1 87 . 1 1 21 21 ASN HD22 H 1 7.525 0.001 . . . . . A 21 ASN HD22 . 19878 1 88 . 1 1 22 22 PRO HA H 1 4.368 0.002 . . . . . A 22 PRO HA . 19878 1 89 . 1 1 22 22 PRO HB2 H 1 2.117 0.003 . . . . . A 22 PRO HB2 . 19878 1 90 . 1 1 22 22 PRO HB3 H 1 2.276 0.004 . . . . . A 22 PRO HB3 . 19878 1 91 . 1 1 22 22 PRO HG2 H 1 1.906 0.005 . . . . . A 22 PRO HG2 . 19878 1 92 . 1 1 22 22 PRO HG3 H 1 2.023 0.000 . . . . . A 22 PRO HG3 . 19878 1 93 . 1 1 22 22 PRO HD2 H 1 3.632 0.002 . . . . . A 22 PRO HD2 . 19878 1 94 . 1 1 22 22 PRO HD3 H 1 3.921 0.006 . . . . . A 22 PRO HD3 . 19878 1 95 . 1 1 23 23 CYS H H 1 8.354 0.001 . . . . . A 23 CYS H . 19878 1 96 . 1 1 23 23 CYS HA H 1 4.820 0.002 . . . . . A 23 CYS HA . 19878 1 97 . 1 1 23 23 CYS HB2 H 1 2.981 0.002 . . . . . A 23 CYS HB2 . 19878 1 98 . 1 1 23 23 CYS HB3 H 1 3.218 0.007 . . . . . A 23 CYS HB3 . 19878 1 99 . 1 1 24 24 LEU H H 1 9.047 0.001 . . . . . A 24 LEU H . 19878 1 100 . 1 1 24 24 LEU HA H 1 4.595 0.003 . . . . . A 24 LEU HA . 19878 1 101 . 1 1 24 24 LEU HB2 H 1 1.721 0.002 . . . . . A 24 LEU HB2 . 19878 1 102 . 1 1 24 24 LEU HD11 H 1 0.937 0.001 . . . . . A 24 LEU QD1 . 19878 1 103 . 1 1 24 24 LEU HD12 H 1 0.937 0.001 . . . . . A 24 LEU QD1 . 19878 1 104 . 1 1 24 24 LEU HD13 H 1 0.937 0.001 . . . . . A 24 LEU QD1 . 19878 1 105 . 1 1 24 24 LEU HD21 H 1 0.992 0.001 . . . . . A 24 LEU QD2 . 19878 1 106 . 1 1 24 24 LEU HD22 H 1 0.992 0.001 . . . . . A 24 LEU QD2 . 19878 1 107 . 1 1 24 24 LEU HD23 H 1 0.992 0.001 . . . . . A 24 LEU QD2 . 19878 1 108 . 1 1 25 25 ARG H H 1 8.252 0.001 . . . . . A 25 ARG H . 19878 1 109 . 1 1 25 25 ARG HA H 1 4.498 0.000 . . . . . A 25 ARG HA . 19878 1 110 . 1 1 25 25 ARG HB2 H 1 1.793 0.007 . . . . . A 25 ARG HB2 . 19878 1 111 . 1 1 25 25 ARG HB3 H 1 1.840 0.002 . . . . . A 25 ARG HB3 . 19878 1 112 . 1 1 25 25 ARG HG2 H 1 1.669 0.008 . . . . . A 25 ARG HG2 . 19878 1 113 . 1 1 25 25 ARG HD2 H 1 3.240 0.000 . . . . . A 25 ARG HD2 . 19878 1 114 . 1 1 25 25 ARG HE H 1 7.382 0.001 . . . . . A 25 ARG HE . 19878 1 115 . 1 1 26 26 LEU H H 1 7.995 0.002 . . . . . A 26 LEU H . 19878 1 116 . 1 1 26 26 LEU HA H 1 4.648 0.006 . . . . . A 26 LEU HA . 19878 1 117 . 1 1 26 26 LEU HB2 H 1 1.293 0.004 . . . . . A 26 LEU HB2 . 19878 1 118 . 1 1 26 26 LEU HB3 H 1 1.368 0.000 . . . . . A 26 LEU HB3 . 19878 1 119 . 1 1 26 26 LEU HG H 1 1.569 0.006 . . . . . A 26 LEU HG . 19878 1 120 . 1 1 26 26 LEU HD11 H 1 0.806 0.002 . . . . . A 26 LEU QD1 . 19878 1 121 . 1 1 26 26 LEU HD12 H 1 0.806 0.002 . . . . . A 26 LEU QD1 . 19878 1 122 . 1 1 26 26 LEU HD13 H 1 0.806 0.002 . . . . . A 26 LEU QD1 . 19878 1 123 . 1 1 26 26 LEU HD21 H 1 0.923 0.006 . . . . . A 26 LEU QD2 . 19878 1 124 . 1 1 26 26 LEU HD22 H 1 0.923 0.006 . . . . . A 26 LEU QD2 . 19878 1 125 . 1 1 26 26 LEU HD23 H 1 0.923 0.006 . . . . . A 26 LEU QD2 . 19878 1 126 . 1 1 27 27 ARG H H 1 8.615 0.001 . . . . . A 27 ARG H . 19878 1 127 . 1 1 27 27 ARG HA H 1 4.351 0.002 . . . . . A 27 ARG HA . 19878 1 128 . 1 1 27 27 ARG HB2 H 1 1.771 0.004 . . . . . A 27 ARG HB2 . 19878 1 129 . 1 1 27 27 ARG HB3 H 1 1.811 0.012 . . . . . A 27 ARG HB3 . 19878 1 130 . 1 1 27 27 ARG HG2 H 1 1.637 0.006 . . . . . A 27 ARG HG2 . 19878 1 131 . 1 1 27 27 ARG HD2 H 1 3.217 0.004 . . . . . A 27 ARG HD2 . 19878 1 132 . 1 1 28 28 GLY H H 1 8.372 0.000 . . . . . A 28 GLY H . 19878 1 133 . 1 1 28 28 GLY HA3 H 1 3.954 0.000 . . . . . A 28 GLY HA3 . 19878 1 134 . 1 1 29 29 ALA H H 1 8.963 0.008 . . . . . A 29 ALA H . 19878 1 135 . 1 1 29 29 ALA HA H 1 4.559 0.003 . . . . . A 29 ALA HA . 19878 1 136 . 1 1 29 29 ALA HB1 H 1 1.269 0.003 . . . . . A 29 ALA QB . 19878 1 137 . 1 1 29 29 ALA HB2 H 1 1.269 0.003 . . . . . A 29 ALA QB . 19878 1 138 . 1 1 29 29 ALA HB3 H 1 1.269 0.003 . . . . . A 29 ALA QB . 19878 1 139 . 1 1 30 30 CYS H H 1 8.550 0.003 . . . . . A 30 CYS H . 19878 1 140 . 1 1 30 30 CYS HA H 1 5.075 0.000 . . . . . A 30 CYS HA . 19878 1 141 . 1 1 30 30 CYS HB2 H 1 2.313 0.000 . . . . . A 30 CYS HB2 . 19878 1 142 . 1 1 30 30 CYS HB3 H 1 3.265 0.003 . . . . . A 30 CYS HB3 . 19878 1 143 . 1 1 31 31 PRO HA H 1 4.492 0.003 . . . . . A 31 PRO HA . 19878 1 144 . 1 1 31 31 PRO HB2 H 1 2.025 0.002 . . . . . A 31 PRO HB2 . 19878 1 145 . 1 1 31 31 PRO HB3 H 1 2.411 0.001 . . . . . A 31 PRO HB3 . 19878 1 146 . 1 1 31 31 PRO HG2 H 1 1.857 0.008 . . . . . A 31 PRO HG2 . 19878 1 147 . 1 1 31 31 PRO HG3 H 1 1.982 0.001 . . . . . A 31 PRO HG3 . 19878 1 148 . 1 1 31 31 PRO HD2 H 1 3.570 0.005 . . . . . A 31 PRO HD2 . 19878 1 149 . 1 1 31 31 PRO HD3 H 1 3.867 0.009 . . . . . A 31 PRO HD3 . 19878 1 150 . 1 1 32 32 ARG H H 1 8.549 0.000 . . . . . A 32 ARG H . 19878 1 151 . 1 1 32 32 ARG HA H 1 4.119 0.004 . . . . . A 32 ARG HA . 19878 1 152 . 1 1 32 32 ARG HB2 H 1 1.786 0.001 . . . . . A 32 ARG HB2 . 19878 1 153 . 1 1 32 32 ARG HB3 H 1 1.872 0.004 . . . . . A 32 ARG HB3 . 19878 1 154 . 1 1 32 32 ARG HG2 H 1 1.647 0.004 . . . . . A 32 ARG HG2 . 19878 1 155 . 1 1 32 32 ARG HD2 H 1 3.263 0.001 . . . . . A 32 ARG HD2 . 19878 1 156 . 1 1 33 33 GLY H H 1 9.072 0.001 . . . . . A 33 GLY H . 19878 1 157 . 1 1 33 33 GLY HA2 H 1 3.703 0.003 . . . . . A 33 GLY HA2 . 19878 1 158 . 1 1 33 33 GLY HA3 H 1 4.431 0.002 . . . . . A 33 GLY HA3 . 19878 1 159 . 1 1 34 34 SER H H 1 8.285 0.001 . . . . . A 34 SER H . 19878 1 160 . 1 1 34 34 SER HA H 1 5.177 0.001 . . . . . A 34 SER HA . 19878 1 161 . 1 1 34 34 SER HB2 H 1 3.636 0.003 . . . . . A 34 SER HB . 19878 1 162 . 1 1 34 34 SER HB3 H 1 3.636 0.003 . . . . . A 34 SER HB . 19878 1 163 . 1 1 35 35 ARG H H 1 9.225 0.001 . . . . . A 35 ARG H . 19878 1 164 . 1 1 35 35 ARG HA H 1 4.725 0.000 . . . . . A 35 ARG HA . 19878 1 165 . 1 1 35 35 ARG HB2 H 1 1.636 0.000 . . . . . A 35 ARG HB2 . 19878 1 166 . 1 1 35 35 ARG HB3 H 1 1.809 0.003 . . . . . A 35 ARG HB3 . 19878 1 167 . 1 1 35 35 ARG HD2 H 1 3.147 0.000 . . . . . A 35 ARG HD2 . 19878 1 168 . 1 1 35 35 ARG HE H 1 7.607 0.000 . . . . . A 35 ARG HE . 19878 1 169 . 1 1 36 36 CYS H H 1 8.578 0.001 . . . . . A 36 CYS H . 19878 1 170 . 1 1 36 36 CYS HA H 1 4.694 0.001 . . . . . A 36 CYS HA . 19878 1 171 . 1 1 36 36 CYS HB2 H 1 2.981 0.003 . . . . . A 36 CYS HB2 . 19878 1 172 . 1 1 36 36 CYS HB3 H 1 3.164 0.000 . . . . . A 36 CYS HB3 . 19878 1 173 . 1 1 37 37 CYS H H 1 8.779 0.000 . . . . . A 37 CYS H . 19878 1 174 . 1 1 37 37 CYS HA H 1 5.389 0.002 . . . . . A 37 CYS HA . 19878 1 175 . 1 1 37 37 CYS HB2 H 1 2.746 0.003 . . . . . A 37 CYS HB2 . 19878 1 176 . 1 1 37 37 CYS HB3 H 1 3.426 0.006 . . . . . A 37 CYS HB3 . 19878 1 177 . 1 1 38 38 MET H H 1 9.100 0.003 . . . . . A 38 MET H . 19878 1 178 . 1 1 38 38 MET HA H 1 4.694 0.002 . . . . . A 38 MET HA . 19878 1 179 . 1 1 38 38 MET HB2 H 1 2.017 0.002 . . . . . A 38 MET HB2 . 19878 1 180 . 1 1 38 38 MET HB3 H 1 2.280 0.002 . . . . . A 38 MET HB3 . 19878 1 181 . 1 1 38 38 MET HG2 H 1 2.737 0.005 . . . . . A 38 MET HG2 . 19878 1 182 . 1 1 39 39 PRO HA H 1 4.496 0.001 . . . . . A 39 PRO HA . 19878 1 183 . 1 1 39 39 PRO HB2 H 1 2.104 0.004 . . . . . A 39 PRO HB2 . 19878 1 184 . 1 1 39 39 PRO HB3 H 1 2.241 0.003 . . . . . A 39 PRO HB3 . 19878 1 185 . 1 1 39 39 PRO HG2 H 1 1.885 0.000 . . . . . A 39 PRO HG2 . 19878 1 186 . 1 1 39 39 PRO HG3 H 1 1.910 0.000 . . . . . A 39 PRO HG3 . 19878 1 187 . 1 1 39 39 PRO HD2 H 1 3.888 0.001 . . . . . A 39 PRO HD2 . 19878 1 188 . 1 1 39 39 PRO HD3 H 1 4.192 0.003 . . . . . A 39 PRO HD3 . 19878 1 189 . 1 1 40 40 THR H H 1 8.335 0.001 . . . . . A 40 THR H . 19878 1 190 . 1 1 40 40 THR HA H 1 4.341 0.002 . . . . . A 40 THR HA . 19878 1 191 . 1 1 40 40 THR HB H 1 4.194 0.001 . . . . . A 40 THR HB . 19878 1 192 . 1 1 40 40 THR HG21 H 1 1.236 0.001 . . . . . A 40 THR QG2 . 19878 1 193 . 1 1 40 40 THR HG22 H 1 1.236 0.001 . . . . . A 40 THR QG2 . 19878 1 194 . 1 1 40 40 THR HG23 H 1 1.236 0.001 . . . . . A 40 THR QG2 . 19878 1 195 . 1 1 41 41 VAL H H 1 8.168 0.000 . . . . . A 41 VAL H . 19878 1 196 . 1 1 41 41 VAL HA H 1 4.147 0.001 . . . . . A 41 VAL HA . 19878 1 197 . 1 1 41 41 VAL HB H 1 2.068 0.001 . . . . . A 41 VAL HB . 19878 1 198 . 1 1 41 41 VAL HG21 H 1 0.948 0.002 . . . . . A 41 VAL QG2 . 19878 1 199 . 1 1 41 41 VAL HG22 H 1 0.948 0.002 . . . . . A 41 VAL QG2 . 19878 1 200 . 1 1 41 41 VAL HG23 H 1 0.948 0.002 . . . . . A 41 VAL QG2 . 19878 1 201 . 1 1 42 42 ALA H H 1 8.399 0.000 . . . . . A 42 ALA H . 19878 1 202 . 1 1 42 42 ALA HA H 1 4.300 0.003 . . . . . A 42 ALA HA . 19878 1 203 . 1 1 42 42 ALA HB1 H 1 1.377 0.001 . . . . . A 42 ALA QB . 19878 1 204 . 1 1 42 42 ALA HB2 H 1 1.377 0.001 . . . . . A 42 ALA QB . 19878 1 205 . 1 1 42 42 ALA HB3 H 1 1.377 0.001 . . . . . A 42 ALA QB . 19878 1 206 . 1 1 43 43 ALA H H 1 8.299 0.000 . . . . . A 43 ALA H . 19878 1 207 . 1 1 43 43 ALA HA H 1 4.261 0.002 . . . . . A 43 ALA HA . 19878 1 208 . 1 1 43 43 ALA HB1 H 1 1.356 0.002 . . . . . A 43 ALA QB . 19878 1 209 . 1 1 43 43 ALA HB2 H 1 1.356 0.002 . . . . . A 43 ALA QB . 19878 1 210 . 1 1 43 43 ALA HB3 H 1 1.356 0.002 . . . . . A 43 ALA QB . 19878 1 211 . 1 1 44 44 HIS H H 1 8.449 0.000 . . . . . A 44 HIS H . 19878 1 212 . 1 1 44 44 HIS HA H 1 4.687 0.000 . . . . . A 44 HIS HA . 19878 1 213 . 1 1 44 44 HIS HB2 H 1 3.196 0.001 . . . . . A 44 HIS HB2 . 19878 1 214 . 1 1 44 44 HIS HB3 H 1 3.306 0.001 . . . . . A 44 HIS HB3 . 19878 1 215 . 1 1 44 44 HIS HD2 H 1 7.332 0.001 . . . . . A 44 HIS HD2 . 19878 1 216 . 1 1 44 44 HIS HE1 H 1 8.623 0.002 . . . . . A 44 HIS HE1 . 19878 1 stop_ save_