data_15318 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15318 _Entry.Title ; Antibacterial Peptide from Eggshell Matrix: Structure and Self-assembly of a - defensin Like Peptide from the Chinese Soft-shelled Turtle Eggshell ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-06-20 _Entry.Accession_date 2007-06-20 _Entry.Last_release_date 2008-06-12 _Entry.Original_release_date 2008-06-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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 Subramanian Vivekanandan . . . 15318 2 Rajamani Lakshminarayanan . . . 15318 3 Seetharama Jois . 'D S' . 15318 4 Ramar Perumalsamy . . . 15318 5 Yajnavalka Banerjee . . . 15318 6 Emma 'Ooi Chi-Jin' . . . 15318 7 Kay 'Wah Teo' . . . 15318 8 Manjunatha Kini . R. . 15318 9 Suresh Valiyaveettil . . . 15318 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15318 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Antibacterial Peptide' . 15318 'Chinese Soft-shelled Turtle Eggshell' . 15318 '-defensin Like Peptide' . 15318 'Eggshell Matrix' . 15318 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15318 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 250 15318 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 . . 2008-06-12 2007-06-20 original author . 15318 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JR3 'BMRB Entry Tracking System' 15318 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15318 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18341335 _Citation.Full_citation . _Citation.Title 'Structure, self-assembly, and dual role of a beta-defensin-like peptide from the Chinese soft-shelled turtle eggshell matrix' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 130 _Citation.Journal_issue 14 _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 4660 _Citation.Page_last 4668 _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 Rajamani Lakshminarayanan . . . 15318 1 2 Subramanian Vivekanandan . . . 15318 1 3 Ramar Samy . Perumal . 15318 1 4 Yajnavalka Banerjee . . . 15318 1 5 Emma 'Ooi Chi-Jin' . . . 15318 1 6 Kay 'Wah Teo' . . . 15318 1 7 Seetharama Jois . D.S. . 15318 1 8 R. Kini . Manjunatha . 15318 1 9 Suresh Valiyaveettil . . . 15318 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15318 _Assembly.ID 1 _Assembly.Name Pelovaterin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 Pelovaterin 1 $Pelovaterin A . yes native no no . . . 15318 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulphide 1 . 1 Pelovaterin 1 CYS 8 8 SG . 1 Pelovaterin 1 CYS 38 38 SG 1 Pelovaterin 8 cys SG 1 Pelovaterin 38 cys SG 15318 1 2 disulphide 1 . 1 Pelovaterin 1 CYS 16 16 SG . 1 Pelovaterin 1 CYS 32 32 SG 1 Pelovaterin 16 cys SG 1 Pelovaterin 32 cys SG 15318 1 3 disulphide 1 . 1 Pelovaterin 1 CYS 24 24 SG . 1 Pelovaterin 1 CYS 39 39 SG 1 Pelovaterin 24 cys SG 1 Pelovaterin 39 cys SG 15318 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Pelovaterin _Entity.Sf_category entity _Entity.Sf_framecode Pelovaterin _Entity.Entry_ID 15318 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Pelovaterin _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 ; DDTPSSRCGSGGWGPCLPIV DLLCIVHVTVGCSGGFGCCR IG ; _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 42 _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 4201.883 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2JR3 . "Antibacterial Peptide From Eggshell Matrix: Structure And Self-Assembly Of Beta-Defensin Like Peptide From The Chinese Soft-She" . . . . . 100.00 42 100.00 100.00 3.69e-19 . . . . 15318 1 2 no SP P84818 . "RecName: Full=Pelovaterin" . . . . . 100.00 42 100.00 100.00 3.69e-19 . . . . 15318 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 . ASP . 15318 1 2 . ASP . 15318 1 3 . THR . 15318 1 4 . PRO . 15318 1 5 . SER . 15318 1 6 . SER . 15318 1 7 . ARG . 15318 1 8 . CYS . 15318 1 9 . GLY . 15318 1 10 . SER . 15318 1 11 . GLY . 15318 1 12 . GLY . 15318 1 13 . TRP . 15318 1 14 . GLY . 15318 1 15 . PRO . 15318 1 16 . CYS . 15318 1 17 . LEU . 15318 1 18 . PRO . 15318 1 19 . ILE . 15318 1 20 . VAL . 15318 1 21 . ASP . 15318 1 22 . LEU . 15318 1 23 . LEU . 15318 1 24 . CYS . 15318 1 25 . ILE . 15318 1 26 . VAL . 15318 1 27 . HIS . 15318 1 28 . VAL . 15318 1 29 . THR . 15318 1 30 . VAL . 15318 1 31 . GLY . 15318 1 32 . CYS . 15318 1 33 . SER . 15318 1 34 . GLY . 15318 1 35 . GLY . 15318 1 36 . PHE . 15318 1 37 . GLY . 15318 1 38 . CYS . 15318 1 39 . CYS . 15318 1 40 . ARG . 15318 1 41 . ILE . 15318 1 42 . GLY . 15318 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 . ASP 1 1 15318 1 . ASP 2 2 15318 1 . THR 3 3 15318 1 . PRO 4 4 15318 1 . SER 5 5 15318 1 . SER 6 6 15318 1 . ARG 7 7 15318 1 . CYS 8 8 15318 1 . GLY 9 9 15318 1 . SER 10 10 15318 1 . GLY 11 11 15318 1 . GLY 12 12 15318 1 . TRP 13 13 15318 1 . GLY 14 14 15318 1 . PRO 15 15 15318 1 . CYS 16 16 15318 1 . LEU 17 17 15318 1 . PRO 18 18 15318 1 . ILE 19 19 15318 1 . VAL 20 20 15318 1 . ASP 21 21 15318 1 . LEU 22 22 15318 1 . LEU 23 23 15318 1 . CYS 24 24 15318 1 . ILE 25 25 15318 1 . VAL 26 26 15318 1 . HIS 27 27 15318 1 . VAL 28 28 15318 1 . THR 29 29 15318 1 . VAL 30 30 15318 1 . GLY 31 31 15318 1 . CYS 32 32 15318 1 . SER 33 33 15318 1 . GLY 34 34 15318 1 . GLY 35 35 15318 1 . PHE 36 36 15318 1 . GLY 37 37 15318 1 . CYS 38 38 15318 1 . CYS 39 39 15318 1 . ARG 40 40 15318 1 . ILE 41 41 15318 1 . GLY 42 42 15318 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 15318 _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 $Pelovaterin . 13735 'Turtle egg shell' . 'Pelodiscus sinensis' 'Pelodiscus sinensis' . . Eukaryota Metazoa Pelodiscus sinensis . . . . . . . . . . . . . . . . . . . . . 15318 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 15318 _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 $Pelovaterin . 'purified from the natural source' 'Pelodiscus sinensis' . . . Pelodiscus sinensis . . . . . . . . . . . . . . . . 'not applicable' . . . . . . 15318 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15318 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Pelovaterin 'natural abundance' . . 1 $Pelovaterin . . 1 . . mM . . . . 15318 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15318 1 3 D2O . . . . . . . 10 . . % . . . . 15318 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 15318 _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 4.5 . pH 15318 1 pressure 1 . atm 15318 1 temperature 308 . K 15318 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15318 _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 'P.GUNTERT ET AL.' . . 15318 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15318 1 'structure solution' 15318 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15318 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15318 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15318 2 'peak picking' 15318 2 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 15318 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15318 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15318 _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 . 800 . . . 15318 1 2 spectrometer_1 Bruker Avance . 500 . . . 15318 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 15318 _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 NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15318 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15318 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15318 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 15318 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15318 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 15318 _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 NOESY . . . 15318 1 2 '2D 1H-1H TOCSY' . . . 15318 1 3 '2D DQF-COSY' . . . 15318 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 . . 15318 1 2 $SPARKY . . 15318 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 ASP HA H 1 4.242 0.020 . 1 . . . . 1 ASP HA . 15318 1 2 . 1 1 1 1 ASP HB3 H 1 2.907 0.020 . 2 . . . . 1 ASP HB3 . 15318 1 3 . 1 1 2 2 ASP H H 1 8.819 0.020 . 1 . . . . 2 ASP H . 15318 1 4 . 1 1 2 2 ASP HA H 1 4.742 0.020 . 1 . . . . 2 ASP HA . 15318 1 5 . 1 1 2 2 ASP HB2 H 1 2.740 0.020 . 2 . . . . 2 ASP HB2 . 15318 1 6 . 1 1 2 2 ASP HB3 H 1 2.832 0.020 . 2 . . . . 2 ASP HB3 . 15318 1 7 . 1 1 3 3 THR H H 1 8.176 0.020 . 1 . . . . 3 THR H . 15318 1 8 . 1 1 3 3 THR HA H 1 4.489 0.020 . 1 . . . . 3 THR HA . 15318 1 9 . 1 1 3 3 THR HB H 1 4.068 0.020 . 1 . . . . 3 THR HB . 15318 1 10 . 1 1 3 3 THR HG21 H 1 1.171 0.020 . 1 . . . . 3 THR HG2 . 15318 1 11 . 1 1 3 3 THR HG22 H 1 1.171 0.020 . 1 . . . . 3 THR HG2 . 15318 1 12 . 1 1 3 3 THR HG23 H 1 1.171 0.020 . 1 . . . . 3 THR HG2 . 15318 1 13 . 1 1 4 4 PRO HA H 1 4.386 0.020 . 1 . . . . 4 PRO HA . 15318 1 14 . 1 1 4 4 PRO HB2 H 1 2.251 0.020 . 2 . . . . 4 PRO HB2 . 15318 1 15 . 1 1 4 4 PRO HD2 H 1 3.633 0.020 . 2 . . . . 4 PRO HD2 . 15318 1 16 . 1 1 4 4 PRO HD3 H 1 3.786 0.020 . 2 . . . . 4 PRO HD3 . 15318 1 17 . 1 1 4 4 PRO HG2 H 1 1.857 0.020 . 2 . . . . 4 PRO HG2 . 15318 1 18 . 1 1 4 4 PRO HG3 H 1 1.930 0.020 . 2 . . . . 4 PRO HG3 . 15318 1 19 . 1 1 5 5 SER H H 1 8.356 0.020 . 1 . . . . 5 SER H . 15318 1 20 . 1 1 5 5 SER HA H 1 4.371 0.020 . 1 . . . . 5 SER HA . 15318 1 21 . 1 1 5 5 SER HB2 H 1 3.788 0.020 . 2 . . . . 5 SER HB2 . 15318 1 22 . 1 1 5 5 SER HB3 H 1 3.788 0.020 . 2 . . . . 5 SER HB3 . 15318 1 23 . 1 1 6 6 SER H H 1 7.901 0.020 . 1 . . . . 6 SER H . 15318 1 24 . 1 1 6 6 SER HA H 1 4.246 0.020 . 1 . . . . 6 SER HA . 15318 1 25 . 1 1 6 6 SER HB2 H 1 3.048 0.020 . 2 . . . . 6 SER HB2 . 15318 1 26 . 1 1 6 6 SER HB3 H 1 3.148 0.020 . 2 . . . . 6 SER HB3 . 15318 1 27 . 1 1 7 7 ARG H H 1 8.262 0.020 . 1 . . . . 7 ARG H . 15318 1 28 . 1 1 7 7 ARG HA H 1 4.023 0.020 . 1 . . . . 7 ARG HA . 15318 1 29 . 1 1 7 7 ARG HB2 H 1 1.401 0.020 . 2 . . . . 7 ARG HB2 . 15318 1 30 . 1 1 7 7 ARG HB3 H 1 1.450 0.020 . 2 . . . . 7 ARG HB3 . 15318 1 31 . 1 1 7 7 ARG HD2 H 1 3.036 0.020 . 2 . . . . 7 ARG HD2 . 15318 1 32 . 1 1 7 7 ARG HD3 H 1 3.036 0.020 . 2 . . . . 7 ARG HD3 . 15318 1 33 . 1 1 7 7 ARG HG2 H 1 1.221 0.020 . 2 . . . . 7 ARG HG2 . 15318 1 34 . 1 1 7 7 ARG HG3 H 1 1.221 0.020 . 2 . . . . 7 ARG HG3 . 15318 1 35 . 1 1 7 7 ARG HH11 H 1 7.090 0.020 . 2 . . . . 7 ARG HH11 . 15318 1 36 . 1 1 7 7 ARG HH21 H 1 7.089 0.020 . 2 . . . . 7 ARG HH21 . 15318 1 37 . 1 1 8 8 CYS H H 1 7.983 0.020 . 1 . . . . 8 CYS H . 15318 1 38 . 1 1 8 8 CYS HA H 1 4.613 0.020 . 1 . . . . 8 CYS HA . 15318 1 39 . 1 1 8 8 CYS HB2 H 1 2.328 0.020 . 2 . . . . 8 CYS HB2 . 15318 1 40 . 1 1 8 8 CYS HB3 H 1 3.075 0.020 . 2 . . . . 8 CYS HB3 . 15318 1 41 . 1 1 9 9 GLY H H 1 8.047 0.020 . 1 . . . . 9 GLY H . 15318 1 42 . 1 1 9 9 GLY HA2 H 1 3.438 0.020 . 2 . . . . 9 GLY HA2 . 15318 1 43 . 1 1 9 9 GLY HA3 H 1 4.053 0.020 . 2 . . . . 9 GLY HA3 . 15318 1 44 . 1 1 10 10 SER H H 1 7.961 0.020 . 1 . . . . 10 SER H . 15318 1 45 . 1 1 10 10 SER HA H 1 4.816 0.020 . 1 . . . . 10 SER HA . 15318 1 46 . 1 1 10 10 SER HB2 H 1 3.723 0.020 . 2 . . . . 10 SER HB2 . 15318 1 47 . 1 1 10 10 SER HB3 H 1 3.750 0.020 . 2 . . . . 10 SER HB3 . 15318 1 48 . 1 1 11 11 GLY H H 1 8.988 0.020 . 1 . . . . 11 GLY H . 15318 1 49 . 1 1 11 11 GLY HA2 H 1 3.944 0.020 . 2 . . . . 11 GLY HA2 . 15318 1 50 . 1 1 11 11 GLY HA3 H 1 4.002 0.020 . 2 . . . . 11 GLY HA3 . 15318 1 51 . 1 1 12 12 GLY H H 1 8.676 0.020 . 1 . . . . 12 GLY H . 15318 1 52 . 1 1 12 12 GLY HA2 H 1 3.549 0.020 . 2 . . . . 12 GLY HA2 . 15318 1 53 . 1 1 12 12 GLY HA3 H 1 4.016 0.020 . 2 . . . . 12 GLY HA3 . 15318 1 54 . 1 1 13 13 TRP H H 1 7.768 0.020 . 1 . . . . 13 TRP H . 15318 1 55 . 1 1 13 13 TRP HA H 1 4.518 0.020 . 1 . . . . 13 TRP HA . 15318 1 56 . 1 1 13 13 TRP HB2 H 1 3.647 0.020 . 2 . . . . 13 TRP HB2 . 15318 1 57 . 1 1 13 13 TRP HB3 H 1 3.773 0.020 . 2 . . . . 13 TRP HB3 . 15318 1 58 . 1 1 13 13 TRP HD1 H 1 7.261 0.020 . 1 . . . . 13 TRP HD1 . 15318 1 59 . 1 1 13 13 TRP HE1 H 1 9.801 0.020 . 1 . . . . 13 TRP HE1 . 15318 1 60 . 1 1 13 13 TRP HE3 H 1 7.125 0.020 . 1 . . . . 13 TRP HE3 . 15318 1 61 . 1 1 13 13 TRP HH2 H 1 6.964 0.020 . 1 . . . . 13 TRP HH2 . 15318 1 62 . 1 1 13 13 TRP HZ2 H 1 7.216 0.020 . 1 . . . . 13 TRP HZ2 . 15318 1 63 . 1 1 14 14 GLY H H 1 8.954 0.020 . 1 . . . . 14 GLY H . 15318 1 64 . 1 1 14 14 GLY HA2 H 1 4.186 0.020 . 2 . . . . 14 GLY HA2 . 15318 1 65 . 1 1 14 14 GLY HA3 H 1 4.104 0.020 . 2 . . . . 14 GLY HA3 . 15318 1 66 . 1 1 15 15 PRO HA H 1 4.410 0.020 . 1 . . . . 15 PRO HA . 15318 1 67 . 1 1 15 15 PRO HB2 H 1 1.987 0.020 . 2 . . . . 15 PRO HB2 . 15318 1 68 . 1 1 15 15 PRO HB3 H 1 2.193 0.020 . 2 . . . . 15 PRO HB3 . 15318 1 69 . 1 1 15 15 PRO HD2 H 1 3.478 0.020 . 2 . . . . 15 PRO HD2 . 15318 1 70 . 1 1 15 15 PRO HD3 H 1 3.599 0.020 . 2 . . . . 15 PRO HD3 . 15318 1 71 . 1 1 15 15 PRO HG2 H 1 1.818 0.020 . 2 . . . . 15 PRO HG2 . 15318 1 72 . 1 1 15 15 PRO HG3 H 1 1.818 0.020 . 2 . . . . 15 PRO HG3 . 15318 1 73 . 1 1 16 16 CYS H H 1 8.238 0.020 . 1 . . . . 16 CYS H . 15318 1 74 . 1 1 16 16 CYS HA H 1 4.412 0.020 . 1 . . . . 16 CYS HA . 15318 1 75 . 1 1 16 16 CYS HB2 H 1 2.779 0.020 . 2 . . . . 16 CYS HB2 . 15318 1 76 . 1 1 16 16 CYS HB3 H 1 2.854 0.020 . 2 . . . . 16 CYS HB3 . 15318 1 77 . 1 1 17 17 LEU H H 1 10.009 0.020 . 1 . . . . 17 LEU H . 15318 1 78 . 1 1 17 17 LEU HA H 1 4.908 0.020 . 1 . . . . 17 LEU HA . 15318 1 79 . 1 1 17 17 LEU HB2 H 1 1.653 0.020 . 2 . . . . 17 LEU HB2 . 15318 1 80 . 1 1 17 17 LEU HB3 H 1 1.565 0.020 . 2 . . . . 17 LEU HB3 . 15318 1 81 . 1 1 17 17 LEU HD11 H 1 0.922 0.020 . 2 . . . . 17 LEU HD1 . 15318 1 82 . 1 1 17 17 LEU HD12 H 1 0.922 0.020 . 2 . . . . 17 LEU HD1 . 15318 1 83 . 1 1 17 17 LEU HD13 H 1 0.922 0.020 . 2 . . . . 17 LEU HD1 . 15318 1 84 . 1 1 17 17 LEU HD21 H 1 0.811 0.020 . 2 . . . . 17 LEU HD2 . 15318 1 85 . 1 1 17 17 LEU HD22 H 1 0.811 0.020 . 2 . . . . 17 LEU HD2 . 15318 1 86 . 1 1 17 17 LEU HD23 H 1 0.811 0.020 . 2 . . . . 17 LEU HD2 . 15318 1 87 . 1 1 17 17 LEU HG H 1 1.335 0.020 . 1 . . . . 17 LEU HG . 15318 1 88 . 1 1 18 18 PRO HA H 1 3.517 0.020 . 1 . . . . 18 PRO HA . 15318 1 89 . 1 1 18 18 PRO HB2 H 1 1.534 0.020 . 2 . . . . 18 PRO HB2 . 15318 1 90 . 1 1 18 18 PRO HB3 H 1 1.865 0.020 . 2 . . . . 18 PRO HB3 . 15318 1 91 . 1 1 18 18 PRO HD2 H 1 3.684 0.020 . 2 . . . . 18 PRO HD2 . 15318 1 92 . 1 1 18 18 PRO HD3 H 1 3.419 0.020 . 2 . . . . 18 PRO HD3 . 15318 1 93 . 1 1 18 18 PRO HG2 H 1 1.429 0.020 . 2 . . . . 18 PRO HG2 . 15318 1 94 . 1 1 18 18 PRO HG3 H 1 1.429 0.020 . 2 . . . . 18 PRO HG3 . 15318 1 95 . 1 1 19 19 ILE H H 1 7.968 0.020 . 1 . . . . 19 ILE H . 15318 1 96 . 1 1 19 19 ILE HA H 1 3.231 0.020 . 1 . . . . 19 ILE HA . 15318 1 97 . 1 1 19 19 ILE HB H 1 1.437 0.020 . 1 . . . . 19 ILE HB . 15318 1 98 . 1 1 19 19 ILE HD11 H 1 0.455 0.020 . 1 . . . . 19 ILE HD1 . 15318 1 99 . 1 1 19 19 ILE HD12 H 1 0.455 0.020 . 1 . . . . 19 ILE HD1 . 15318 1 100 . 1 1 19 19 ILE HD13 H 1 0.455 0.020 . 1 . . . . 19 ILE HD1 . 15318 1 101 . 1 1 19 19 ILE HG12 H 1 1.144 0.020 . 2 . . . . 19 ILE HG12 . 15318 1 102 . 1 1 19 19 ILE HG13 H 1 1.153 0.020 . 2 . . . . 19 ILE HG13 . 15318 1 103 . 1 1 19 19 ILE HG21 H 1 0.520 0.020 . 1 . . . . 19 ILE HG2 . 15318 1 104 . 1 1 19 19 ILE HG22 H 1 0.520 0.020 . 1 . . . . 19 ILE HG2 . 15318 1 105 . 1 1 19 19 ILE HG23 H 1 0.520 0.020 . 1 . . . . 19 ILE HG2 . 15318 1 106 . 1 1 20 20 VAL H H 1 7.645 0.020 . 1 . . . . 20 VAL H . 15318 1 107 . 1 1 20 20 VAL HA H 1 3.915 0.020 . 1 . . . . 20 VAL HA . 15318 1 108 . 1 1 20 20 VAL HB H 1 2.092 0.020 . 1 . . . . 20 VAL HB . 15318 1 109 . 1 1 20 20 VAL HG11 H 1 0.783 0.020 . 2 . . . . 20 VAL HG1 . 15318 1 110 . 1 1 20 20 VAL HG12 H 1 0.783 0.020 . 2 . . . . 20 VAL HG1 . 15318 1 111 . 1 1 20 20 VAL HG13 H 1 0.783 0.020 . 2 . . . . 20 VAL HG1 . 15318 1 112 . 1 1 20 20 VAL HG21 H 1 0.783 0.020 . 2 . . . . 20 VAL HG2 . 15318 1 113 . 1 1 20 20 VAL HG22 H 1 0.783 0.020 . 2 . . . . 20 VAL HG2 . 15318 1 114 . 1 1 20 20 VAL HG23 H 1 0.783 0.020 . 2 . . . . 20 VAL HG2 . 15318 1 115 . 1 1 21 21 ASP H H 1 7.869 0.020 . 1 . . . . 21 ASP H . 15318 1 116 . 1 1 21 21 ASP HA H 1 4.684 0.020 . 1 . . . . 21 ASP HA . 15318 1 117 . 1 1 21 21 ASP HB2 H 1 2.677 0.020 . 2 . . . . 21 ASP HB2 . 15318 1 118 . 1 1 21 21 ASP HB3 H 1 3.003 0.020 . 2 . . . . 21 ASP HB3 . 15318 1 119 . 1 1 22 22 LEU H H 1 7.385 0.020 . 1 . . . . 22 LEU H . 15318 1 120 . 1 1 22 22 LEU HA H 1 4.220 0.020 . 1 . . . . 22 LEU HA . 15318 1 121 . 1 1 22 22 LEU HB2 H 1 1.712 0.020 . 2 . . . . 22 LEU HB2 . 15318 1 122 . 1 1 22 22 LEU HB3 H 1 1.817 0.020 . 2 . . . . 22 LEU HB3 . 15318 1 123 . 1 1 22 22 LEU HD11 H 1 0.328 0.020 . 1 . . . . 22 LEU HD12 . 15318 1 124 . 1 1 22 22 LEU HD12 H 1 0.328 0.020 . 1 . . . . 22 LEU HD12 . 15318 1 125 . 1 1 22 22 LEU HD13 H 1 0.328 0.020 . 1 . . . . 22 LEU HD12 . 15318 1 126 . 1 1 22 22 LEU HD21 H 1 0.803 0.020 . 1 . . . . 22 LEU HD22 . 15318 1 127 . 1 1 22 22 LEU HD22 H 1 0.803 0.020 . 1 . . . . 22 LEU HD22 . 15318 1 128 . 1 1 22 22 LEU HD23 H 1 0.803 0.020 . 1 . . . . 22 LEU HD22 . 15318 1 129 . 1 1 22 22 LEU HG H 1 1.371 0.020 . 1 . . . . 22 LEU HG . 15318 1 130 . 1 1 23 23 LEU H H 1 8.736 0.020 . 1 . . . . 23 LEU H . 15318 1 131 . 1 1 23 23 LEU HA H 1 4.460 0.020 . 1 . . . . 23 LEU HA . 15318 1 132 . 1 1 23 23 LEU HB2 H 1 1.587 0.020 . 2 . . . . 23 LEU HB2 . 15318 1 133 . 1 1 23 23 LEU HB3 H 1 1.587 0.020 . 2 . . . . 23 LEU HB3 . 15318 1 134 . 1 1 23 23 LEU HD21 H 1 0.737 0.020 . 1 . . . . 23 LEU HD21 . 15318 1 135 . 1 1 23 23 LEU HD22 H 1 0.737 0.020 . 1 . . . . 23 LEU HD21 . 15318 1 136 . 1 1 23 23 LEU HD23 H 1 0.737 0.020 . 1 . . . . 23 LEU HD21 . 15318 1 137 . 1 1 23 23 LEU HD11 H 1 0.858 0.020 . 1 . . . . 23 LEU HD21 . 15318 1 138 . 1 1 23 23 LEU HD12 H 1 0.858 0.020 . 1 . . . . 23 LEU HD21 . 15318 1 139 . 1 1 23 23 LEU HD13 H 1 0.858 0.020 . 1 . . . . 23 LEU HD21 . 15318 1 140 . 1 1 24 24 CYS H H 1 7.455 0.020 . 1 . . . . 24 CYS H . 15318 1 141 . 1 1 24 24 CYS HA H 1 4.837 0.020 . 1 . . . . 24 CYS HA . 15318 1 142 . 1 1 24 24 CYS HB2 H 1 3.381 0.020 . 2 . . . . 24 CYS HB2 . 15318 1 143 . 1 1 24 24 CYS HB3 H 1 3.558 0.020 . 2 . . . . 24 CYS HB3 . 15318 1 144 . 1 1 25 25 ILE H H 1 8.293 0.020 . 1 . . . . 25 ILE H . 15318 1 145 . 1 1 25 25 ILE HA H 1 3.905 0.020 . 1 . . . . 25 ILE HA . 15318 1 146 . 1 1 25 25 ILE HB H 1 1.799 0.020 . 1 . . . . 25 ILE HB . 15318 1 147 . 1 1 25 25 ILE HD11 H 1 0.806 0.020 . 1 . . . . 25 ILE HD1 . 15318 1 148 . 1 1 25 25 ILE HD12 H 1 0.806 0.020 . 1 . . . . 25 ILE HD1 . 15318 1 149 . 1 1 25 25 ILE HD13 H 1 0.806 0.020 . 1 . . . . 25 ILE HD1 . 15318 1 150 . 1 1 25 25 ILE HG12 H 1 1.209 0.020 . 2 . . . . 25 ILE HG12 . 15318 1 151 . 1 1 25 25 ILE HG13 H 1 1.493 0.020 . 2 . . . . 25 ILE HG13 . 15318 1 152 . 1 1 25 25 ILE HG21 H 1 0.881 0.020 . 1 . . . . 25 ILE HG2 . 15318 1 153 . 1 1 25 25 ILE HG22 H 1 0.881 0.020 . 1 . . . . 25 ILE HG2 . 15318 1 154 . 1 1 25 25 ILE HG23 H 1 0.881 0.020 . 1 . . . . 25 ILE HG2 . 15318 1 155 . 1 1 26 26 VAL H H 1 7.777 0.020 . 1 . . . . 26 VAL H . 15318 1 156 . 1 1 26 26 VAL HA H 1 4.036 0.020 . 1 . . . . 26 VAL HA . 15318 1 157 . 1 1 26 26 VAL HB H 1 2.003 0.020 . 1 . . . . 26 VAL HB . 15318 1 158 . 1 1 26 26 VAL HG11 H 1 0.889 0.020 . 2 . . . . 26 VAL HG1 . 15318 1 159 . 1 1 26 26 VAL HG12 H 1 0.889 0.020 . 2 . . . . 26 VAL HG1 . 15318 1 160 . 1 1 26 26 VAL HG13 H 1 0.889 0.020 . 2 . . . . 26 VAL HG1 . 15318 1 161 . 1 1 26 26 VAL HG21 H 1 0.889 0.020 . 2 . . . . 26 VAL HG2 . 15318 1 162 . 1 1 26 26 VAL HG22 H 1 0.889 0.020 . 2 . . . . 26 VAL HG2 . 15318 1 163 . 1 1 26 26 VAL HG23 H 1 0.889 0.020 . 2 . . . . 26 VAL HG2 . 15318 1 164 . 1 1 27 27 HIS H H 1 8.274 0.020 . 1 . . . . 27 HIS H . 15318 1 165 . 1 1 27 27 HIS HA H 1 5.713 0.020 . 1 . . . . 27 HIS HA . 15318 1 166 . 1 1 27 27 HIS HB2 H 1 3.313 0.020 . 2 . . . . 27 HIS HB2 . 15318 1 167 . 1 1 27 27 HIS HB3 H 1 2.938 0.020 . 2 . . . . 27 HIS HB3 . 15318 1 168 . 1 1 27 27 HIS HD1 H 1 7.216 0.020 . 1 . . . . 27 HIS HD1 . 15318 1 169 . 1 1 27 27 HIS HD2 H 1 6.693 0.020 . 1 . . . . 27 HIS HD2 . 15318 1 170 . 1 1 27 27 HIS HE1 H 1 8.675 0.020 . 1 . . . . 27 HIS HE1 . 15318 1 171 . 1 1 28 28 VAL H H 1 8.212 0.020 . 1 . . . . 28 VAL H . 15318 1 172 . 1 1 28 28 VAL HA H 1 4.178 0.020 . 1 . . . . 28 VAL HA . 15318 1 173 . 1 1 28 28 VAL HB H 1 1.431 0.020 . 1 . . . . 28 VAL HB . 15318 1 174 . 1 1 28 28 VAL HG11 H 1 0.438 0.020 . 2 . . . . 28 VAL HG1 . 15318 1 175 . 1 1 28 28 VAL HG12 H 1 0.438 0.020 . 2 . . . . 28 VAL HG1 . 15318 1 176 . 1 1 28 28 VAL HG13 H 1 0.438 0.020 . 2 . . . . 28 VAL HG1 . 15318 1 177 . 1 1 28 28 VAL HG21 H 1 -0.344 0.020 . 2 . . . . 28 VAL HG2 . 15318 1 178 . 1 1 28 28 VAL HG22 H 1 -0.344 0.020 . 2 . . . . 28 VAL HG2 . 15318 1 179 . 1 1 28 28 VAL HG23 H 1 -0.344 0.020 . 2 . . . . 28 VAL HG2 . 15318 1 180 . 1 1 29 29 THR H H 1 8.806 0.020 . 1 . . . . 29 THR H . 15318 1 181 . 1 1 29 29 THR HA H 1 4.593 0.020 . 1 . . . . 29 THR HA . 15318 1 182 . 1 1 29 29 THR HG21 H 1 1.163 0.020 . 1 . . . . 29 THR HG2 . 15318 1 183 . 1 1 29 29 THR HG22 H 1 1.163 0.020 . 1 . . . . 29 THR HG2 . 15318 1 184 . 1 1 29 29 THR HG23 H 1 1.163 0.020 . 1 . . . . 29 THR HG2 . 15318 1 185 . 1 1 30 30 VAL H H 1 6.585 0.020 . 1 . . . . 30 VAL H . 15318 1 186 . 1 1 30 30 VAL HA H 1 3.607 0.020 . 1 . . . . 30 VAL HA . 15318 1 187 . 1 1 30 30 VAL HB H 1 1.857 0.020 . 1 . . . . 30 VAL HB . 15318 1 188 . 1 1 30 30 VAL HG11 H 1 0.956 0.020 . 2 . . . . 30 VAL HG1 . 15318 1 189 . 1 1 30 30 VAL HG12 H 1 0.956 0.020 . 2 . . . . 30 VAL HG1 . 15318 1 190 . 1 1 30 30 VAL HG13 H 1 0.956 0.020 . 2 . . . . 30 VAL HG1 . 15318 1 191 . 1 1 30 30 VAL HG21 H 1 0.823 0.020 . 2 . . . . 30 VAL HG2 . 15318 1 192 . 1 1 30 30 VAL HG22 H 1 0.823 0.020 . 2 . . . . 30 VAL HG2 . 15318 1 193 . 1 1 30 30 VAL HG23 H 1 0.823 0.020 . 2 . . . . 30 VAL HG2 . 15318 1 194 . 1 1 31 31 GLY H H 1 8.704 0.020 . 1 . . . . 31 GLY H . 15318 1 195 . 1 1 31 31 GLY HA2 H 1 3.481 0.020 . 2 . . . . 31 GLY HA2 . 15318 1 196 . 1 1 31 31 GLY HA3 H 1 4.304 0.020 . 2 . . . . 31 GLY HA3 . 15318 1 197 . 1 1 32 32 CYS H H 1 7.848 0.020 . 1 . . . . 32 CYS H . 15318 1 198 . 1 1 32 32 CYS HA H 1 5.006 0.020 . 1 . . . . 32 CYS HA . 15318 1 199 . 1 1 32 32 CYS HB2 H 1 2.594 0.020 . 2 . . . . 32 CYS HB2 . 15318 1 200 . 1 1 32 32 CYS HB3 H 1 3.264 0.020 . 2 . . . . 32 CYS HB3 . 15318 1 201 . 1 1 33 33 SER H H 1 8.751 0.020 . 1 . . . . 33 SER H . 15318 1 202 . 1 1 33 33 SER HA H 1 4.399 0.020 . 1 . . . . 33 SER HA . 15318 1 203 . 1 1 33 33 SER HB2 H 1 3.515 0.020 . 2 . . . . 33 SER HB2 . 15318 1 204 . 1 1 33 33 SER HB3 H 1 3.730 0.020 . 2 . . . . 33 SER HB3 . 15318 1 205 . 1 1 34 34 GLY H H 1 8.520 0.020 . 1 . . . . 34 GLY H . 15318 1 206 . 1 1 34 34 GLY HA2 H 1 3.740 0.020 . 2 . . . . 34 GLY HA2 . 15318 1 207 . 1 1 34 34 GLY HA3 H 1 3.916 0.020 . 2 . . . . 34 GLY HA3 . 15318 1 208 . 1 1 35 35 GLY H H 1 8.555 0.020 . 1 . . . . 35 GLY H . 15318 1 209 . 1 1 35 35 GLY HA2 H 1 3.582 0.020 . 2 . . . . 35 GLY HA2 . 15318 1 210 . 1 1 35 35 GLY HA3 H 1 4.271 0.020 . 2 . . . . 35 GLY HA3 . 15318 1 211 . 1 1 36 36 PHE H H 1 8.249 0.020 . 1 . . . . 36 PHE H . 15318 1 212 . 1 1 36 36 PHE HA H 1 5.205 0.020 . 1 . . . . 36 PHE HA . 15318 1 213 . 1 1 36 36 PHE HB2 H 1 3.455 0.020 . 2 . . . . 36 PHE HB2 . 15318 1 214 . 1 1 36 36 PHE HB3 H 1 2.581 0.020 . 2 . . . . 36 PHE HB3 . 15318 1 215 . 1 1 36 36 PHE HD1 H 1 7.255 0.020 . 1 . . . . 36 PHE HD1 . 15318 1 216 . 1 1 36 36 PHE HD2 H 1 7.255 0.020 . 1 . . . . 36 PHE HD2 . 15318 1 217 . 1 1 37 37 GLY H H 1 9.380 0.020 . 1 . . . . 37 GLY H . 15318 1 218 . 1 1 37 37 GLY HA2 H 1 3.484 0.020 . 2 . . . . 37 GLY HA2 . 15318 1 219 . 1 1 37 37 GLY HA3 H 1 4.565 0.020 . 2 . . . . 37 GLY HA3 . 15318 1 220 . 1 1 38 38 CYS H H 1 9.528 0.020 . 1 . . . . 38 CYS H . 15318 1 221 . 1 1 38 38 CYS HA H 1 5.559 0.020 . 1 . . . . 38 CYS HA . 15318 1 222 . 1 1 38 38 CYS HB2 H 1 2.691 0.020 . 2 . . . . 38 CYS HB2 . 15318 1 223 . 1 1 38 38 CYS HB3 H 1 3.333 0.020 . 2 . . . . 38 CYS HB3 . 15318 1 224 . 1 1 39 39 CYS H H 1 8.528 0.020 . 1 . . . . 39 CYS H . 15318 1 225 . 1 1 39 39 CYS HA H 1 5.481 0.020 . 1 . . . . 39 CYS HA . 15318 1 226 . 1 1 39 39 CYS HB2 H 1 2.643 0.020 . 2 . . . . 39 CYS HB2 . 15318 1 227 . 1 1 39 39 CYS HB3 H 1 3.421 0.020 . 2 . . . . 39 CYS HB3 . 15318 1 228 . 1 1 40 40 ARG H H 1 8.761 0.020 . 1 . . . . 40 ARG H . 15318 1 229 . 1 1 40 40 ARG HA H 1 3.652 0.020 . 1 . . . . 40 ARG HA . 15318 1 230 . 1 1 40 40 ARG HB2 H 1 1.231 0.020 . 2 . . . . 40 ARG HB2 . 15318 1 231 . 1 1 40 40 ARG HB3 H 1 0.775 0.020 . 2 . . . . 40 ARG HB3 . 15318 1 232 . 1 1 40 40 ARG HD2 H 1 2.241 0.020 . 2 . . . . 40 ARG HD2 . 15318 1 233 . 1 1 40 40 ARG HD3 H 1 2.393 0.020 . 2 . . . . 40 ARG HD3 . 15318 1 234 . 1 1 40 40 ARG HG2 H 1 0.473 0.020 . 2 . . . . 40 ARG HG2 . 15318 1 235 . 1 1 40 40 ARG HG3 H 1 0.451 0.020 . 2 . . . . 40 ARG HG3 . 15318 1 236 . 1 1 40 40 ARG HH11 H 1 6.780 0.020 . 2 . . . . 40 ARG HH11 . 15318 1 237 . 1 1 41 41 ILE H H 1 8.038 0.020 . 1 . . . . 41 ILE H . 15318 1 238 . 1 1 41 41 ILE HA H 1 4.011 0.020 . 1 . . . . 41 ILE HA . 15318 1 239 . 1 1 41 41 ILE HB H 1 1.645 0.020 . 1 . . . . 41 ILE HB . 15318 1 240 . 1 1 41 41 ILE HD11 H 1 0.718 0.020 . 1 . . . . 41 ILE HD1 . 15318 1 241 . 1 1 41 41 ILE HD12 H 1 0.718 0.020 . 1 . . . . 41 ILE HD1 . 15318 1 242 . 1 1 41 41 ILE HD13 H 1 0.718 0.020 . 1 . . . . 41 ILE HD1 . 15318 1 243 . 1 1 41 41 ILE HG12 H 1 0.896 0.020 . 2 . . . . 41 ILE HG12 . 15318 1 244 . 1 1 41 41 ILE HG13 H 1 1.257 0.020 . 2 . . . . 41 ILE HG13 . 15318 1 245 . 1 1 41 41 ILE HG21 H 1 0.778 0.020 . 1 . . . . 41 ILE HG2 . 15318 1 246 . 1 1 41 41 ILE HG22 H 1 0.778 0.020 . 1 . . . . 41 ILE HG2 . 15318 1 247 . 1 1 41 41 ILE HG23 H 1 0.778 0.020 . 1 . . . . 41 ILE HG2 . 15318 1 248 . 1 1 42 42 GLY H H 1 8.230 0.020 . 1 . . . . 42 GLY H . 15318 1 249 . 1 1 42 42 GLY HA2 H 1 3.790 0.020 . 2 . . . . 42 GLY HA2 . 15318 1 250 . 1 1 42 42 GLY HA3 H 1 3.797 0.020 . 2 . . . . 42 GLY HA3 . 15318 1 stop_ save_