data_18363 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18363 _Entry.Title ; 'Backbone Chemical Shift Assignments for Scylla Serrata anti lipopolysaccharide Factor-24 (SsALF-24) peptide' ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-03-29 _Entry.Accession_date 2012-03-29 _Entry.Last_release_date 2013-04-01 _Entry.Original_release_date 2013-04-01 _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 'NMR, 10 STRUCTURES' _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 K.V.R. Reddy . . . 18363 2 Sachin Sharma . . . 18363 3 Roshan Yedery . . . 18363 4 Ravi Barnwal . P. . 18363 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' . 18363 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID antimicrobial . 18363 NMR . 18363 'scylla serrata antilipopolysccharide factor' . 18363 SsALF24 . 18363 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18363 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 48 18363 '15N chemical shifts' 25 18363 '1H chemical shifts' 154 18363 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 . . 2013-04-01 2012-03-29 original author . 18363 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MDL 'BMRB Entry Tracking System' 18363 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 18363 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structure and NMR assignments of Scylla Serrata anti lipopolysaccharide Factor-24 (SsALF-24)' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Sachin Sharma . . . 18363 1 2 'Ravi P' Barnwal . . . 18363 1 3 RD Yedery . . . 18363 1 4 KVR Reddy . . . 18363 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18363 _Assembly.ID 1 _Assembly.Name 'Scylla Serrata anti lipopolysaccharide Factor-24 (SsALF-24) peptide' _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 'SsALF-24 peptide' 1 $SsALF-24 A . yes native no no . . . 18363 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SsALF-24 _Entity.Sf_category entity _Entity.Sf_framecode SsALF-24 _Entity.Entry_ID 18363 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Scylla_Serrata_anti_lipopolysaccharide_Factor-24 _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 ; TCHIRRKPKFRKFKLYHEGK FWCP ; _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 24 _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 3116.821 _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 no PDB 2MDL . "Structure And Nmr Assignments Of Scylla Serrata Anti Lipopolysaccharide Factor-24 (ssalf-24)" . . . . . 100.00 24 100.00 100.00 1.01e-07 . . . . 18363 1 2 no GB ACH87655 . "antilipopolysaccharide factor precursor [Scylla serrata]" . . . . . 100.00 123 100.00 100.00 1.68e-08 . . . . 18363 1 3 no GB AKF40834 . "anti-lipopolysaccharide factor precursor [Charybdis feriata]" . . . . . 100.00 123 100.00 100.00 1.96e-08 . . . . 18363 1 4 no SP B5TTX7 . "RecName: Full=Anti-lipopolysaccharide factor; Short=SsALF; Flags: Precursor [Scylla serrata]" . . . . . 100.00 123 100.00 100.00 1.68e-08 . . . . 18363 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 . THR . 18363 1 2 . CYS . 18363 1 3 . HIS . 18363 1 4 . ILE . 18363 1 5 . ARG . 18363 1 6 . ARG . 18363 1 7 . LYS . 18363 1 8 . PRO . 18363 1 9 . LYS . 18363 1 10 . PHE . 18363 1 11 . ARG . 18363 1 12 . LYS . 18363 1 13 . PHE . 18363 1 14 . LYS . 18363 1 15 . LEU . 18363 1 16 . TYR . 18363 1 17 . HIS . 18363 1 18 . GLU . 18363 1 19 . GLY . 18363 1 20 . LYS . 18363 1 21 . PHE . 18363 1 22 . TRP . 18363 1 23 . CYS . 18363 1 24 . PRO . 18363 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 . THR 1 1 18363 1 . CYS 2 2 18363 1 . HIS 3 3 18363 1 . ILE 4 4 18363 1 . ARG 5 5 18363 1 . ARG 6 6 18363 1 . LYS 7 7 18363 1 . PRO 8 8 18363 1 . LYS 9 9 18363 1 . PHE 10 10 18363 1 . ARG 11 11 18363 1 . LYS 12 12 18363 1 . PHE 13 13 18363 1 . LYS 14 14 18363 1 . LEU 15 15 18363 1 . TYR 16 16 18363 1 . HIS 17 17 18363 1 . GLU 18 18 18363 1 . GLY 19 19 18363 1 . LYS 20 20 18363 1 . PHE 21 21 18363 1 . TRP 22 22 18363 1 . CYS 23 23 18363 1 . PRO 24 24 18363 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 18363 _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 $SsALF-24 . 6761 organism . 'Scylla serrata' 'giant mud crab' . . Eukaryota Metazoa Scylla serrata . . . . . . . . . . . . . . . . . . . . . 18363 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 18363 _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 $SsALF-24 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18363 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18363 _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 'Scylla Serrata anti lipopolysaccharide Factor-24' 'natural abundance' . . 1 $SsALF-24 . . 0.5 . . mM . . . . 18363 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18363 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18363 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 18363 _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 7 . pH 18363 1 pressure 1 . atm 18363 1 temperature 298 . K 18363 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18363 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18363 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18363 1 processing 18363 1 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 18363 _Software.ID 2 _Software.Name CcpNMR _Software.Version 2.1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18363 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18363 2 'data analysis' 18363 2 'peak picking' 18363 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18363 _Software.ID 3 _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' . . 18363 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18363 3 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 18363 _Software.ID 4 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18363 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'phi-psi angle calculation' 18363 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 18363 _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 18363 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 18363 _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 . . . 18363 1 2 spectrometer_2 Varian INOVA . 600 . . . 18363 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 18363 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18363 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18363 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18363 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18363 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18363 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 18363 _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 na indirect 0.251449530 . . . . . . . . . 18363 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18363 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18363 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 18363 _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-15N HSQC' . . . 18363 1 2 '2D 1H-13C HSQC' . . . 18363 1 3 '2D 1H-1H TOCSY' . . . 18363 1 5 '2D 1H-1H NOESY' . . . 18363 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 THR HA H 1 3.834 0.001 . 1 . . . A 1 THR HA . 18363 1 2 . 1 1 1 1 THR HB H 1 4.097 0.002 . 1 . . . A 1 THR HB . 18363 1 3 . 1 1 1 1 THR HG21 H 1 1.264 0.05 . 1 . . . A 1 THR HG21 . 18363 1 4 . 1 1 1 1 THR HG22 H 1 1.264 0.05 . 1 . . . A 1 THR HG22 . 18363 1 5 . 1 1 1 1 THR HG23 H 1 1.264 0.05 . 1 . . . A 1 THR HG23 . 18363 1 6 . 1 1 1 1 THR CA C 13 58.305 0.1 . 1 . . . A 1 THR CA . 18363 1 7 . 1 1 1 1 THR CB C 13 66.124 0.1 . 1 . . . A 1 THR CB . 18363 1 8 . 1 1 2 2 CYS H H 1 8.875 0.002 . 1 . . . A 2 CYS H . 18363 1 9 . 1 1 2 2 CYS HA H 1 4.867 0.003 . 1 . . . A 2 CYS HA . 18363 1 10 . 1 1 2 2 CYS HB2 H 1 3.192 0.05 . 2 . . . A 2 CYS HB2 . 18363 1 11 . 1 1 2 2 CYS HB3 H 1 3.053 0.05 . 2 . . . A 2 CYS HB3 . 18363 1 12 . 1 1 2 2 CYS N N 15 122.143 0.1 . 1 . . . A 2 CYS N . 18363 1 13 . 1 1 3 3 HIS H H 1 9.010 0.014 . 1 . . . A 3 HIS H . 18363 1 14 . 1 1 3 3 HIS HA H 1 4.738 0.007 . 1 . . . A 3 HIS HA . 18363 1 15 . 1 1 3 3 HIS HB2 H 1 2.982 0.007 . 2 . . . A 3 HIS HB2 . 18363 1 16 . 1 1 3 3 HIS HB3 H 1 3.250 0.008 . 2 . . . A 3 HIS HB3 . 18363 1 17 . 1 1 3 3 HIS CA C 13 52.500 0.1 . 1 . . . A 3 HIS CA . 18363 1 18 . 1 1 3 3 HIS CB C 13 26.230 0.011 . 1 . . . A 3 HIS CB . 18363 1 19 . 1 1 3 3 HIS N N 15 121.482 0.000 . 1 . . . A 3 HIS N . 18363 1 20 . 1 1 4 4 ILE H H 1 8.425 0.014 . 1 . . . A 4 ILE H . 18363 1 21 . 1 1 4 4 ILE HA H 1 4.189 0.001 . 1 . . . A 4 ILE HA . 18363 1 22 . 1 1 4 4 ILE HB H 1 1.877 0.006 . 1 . . . A 4 ILE HB . 18363 1 23 . 1 1 4 4 ILE HG13 H 1 1.201 0.002 . 2 . . . A 4 ILE HG13 . 18363 1 24 . 1 1 4 4 ILE HG21 H 1 0.934 0.05 . 1 . . . A 4 ILE HG21 . 18363 1 25 . 1 1 4 4 ILE HG22 H 1 0.934 0.05 . 1 . . . A 4 ILE HG22 . 18363 1 26 . 1 1 4 4 ILE HG23 H 1 0.934 0.05 . 1 . . . A 4 ILE HG23 . 18363 1 27 . 1 1 4 4 ILE HD11 H 1 0.901 0.05 . 1 . . . A 4 ILE HD11 . 18363 1 28 . 1 1 4 4 ILE HD12 H 1 0.901 0.05 . 1 . . . A 4 ILE HD12 . 18363 1 29 . 1 1 4 4 ILE HD13 H 1 0.901 0.05 . 1 . . . A 4 ILE HD13 . 18363 1 30 . 1 1 4 4 ILE CA C 13 58.576 0.1 . 1 . . . A 4 ILE CA . 18363 1 31 . 1 1 4 4 ILE CB C 13 35.731 0.1 . 1 . . . A 4 ILE CB . 18363 1 32 . 1 1 4 4 ILE N N 15 123.626 0.1 . 1 . . . A 4 ILE N . 18363 1 33 . 1 1 5 5 ARG H H 1 8.711 0.006 . 1 . . . A 5 ARG H . 18363 1 34 . 1 1 5 5 ARG HA H 1 4.414 0.006 . 1 . . . A 5 ARG HA . 18363 1 35 . 1 1 5 5 ARG HB2 H 1 1.714 0.003 . 2 . . . A 5 ARG HB2 . 18363 1 36 . 1 1 5 5 ARG HB3 H 1 1.814 0.002 . 2 . . . A 5 ARG HB3 . 18363 1 37 . 1 1 5 5 ARG HG2 H 1 1.524 0.003 . 2 . . . A 5 ARG HG2 . 18363 1 38 . 1 1 5 5 ARG HG3 H 1 1.579 0.003 . 2 . . . A 5 ARG HG3 . 18363 1 39 . 1 1 5 5 ARG HD3 H 1 3.031 0.002 . 2 . . . A 5 ARG HD3 . 18363 1 40 . 1 1 5 5 ARG HE H 1 7.201 0.002 . 1 . . . A 5 ARG HE . 18363 1 41 . 1 1 5 5 ARG CA C 13 53.653 0.1 . 1 . . . A 5 ARG CA . 18363 1 42 . 1 1 5 5 ARG CB C 13 29.043 0.1 . 1 . . . A 5 ARG CB . 18363 1 43 . 1 1 5 5 ARG N N 15 126.410 0.1 . 1 . . . A 5 ARG N . 18363 1 44 . 1 1 6 6 ARG H H 1 8.325 0.010 . 1 . . . A 6 ARG H . 18363 1 45 . 1 1 6 6 ARG HA H 1 4.367 0.001 . 1 . . . A 6 ARG HA . 18363 1 46 . 1 1 6 6 ARG HB2 H 1 1.768 0.020 . 2 . . . A 6 ARG HB2 . 18363 1 47 . 1 1 6 6 ARG HB3 H 1 1.833 0.002 . 2 . . . A 6 ARG HB3 . 18363 1 48 . 1 1 6 6 ARG HG2 H 1 1.610 0.05 . 2 . . . A 6 ARG HG2 . 18363 1 49 . 1 1 6 6 ARG HG3 H 1 1.655 0.05 . 2 . . . A 6 ARG HG3 . 18363 1 50 . 1 1 6 6 ARG HD3 H 1 3.172 0.003 . 2 . . . A 6 ARG HD3 . 18363 1 51 . 1 1 6 6 ARG HE H 1 7.228 0.011 . 1 . . . A 6 ARG HE . 18363 1 52 . 1 1 6 6 ARG CA C 13 52.886 0.1 . 1 . . . A 6 ARG CA . 18363 1 53 . 1 1 6 6 ARG CB C 13 28.586 0.1 . 1 . . . A 6 ARG CB . 18363 1 54 . 1 1 6 6 ARG N N 15 122.179 0.1 . 1 . . . A 6 ARG N . 18363 1 55 . 1 1 7 7 LYS H H 1 8.447 0.002 . 1 . . . A 7 LYS H . 18363 1 56 . 1 1 7 7 LYS HA H 1 4.476 0.020 . 1 . . . A 7 LYS HA . 18363 1 57 . 1 1 7 7 LYS HB3 H 1 1.814 0.003 . 2 . . . A 7 LYS HB3 . 18363 1 58 . 1 1 7 7 LYS HG3 H 1 1.429 0.05 . 2 . . . A 7 LYS HG3 . 18363 1 59 . 1 1 7 7 LYS HD3 H 1 1.691 0.05 . 2 . . . A 7 LYS HD3 . 18363 1 60 . 1 1 7 7 LYS HE3 H 1 3.005 0.05 . 2 . . . A 7 LYS HE3 . 18363 1 61 . 1 1 7 7 LYS CA C 13 51.935 0.1 . 1 . . . A 7 LYS CA . 18363 1 62 . 1 1 7 7 LYS CB C 13 29.578 0.1 . 1 . . . A 7 LYS CB . 18363 1 63 . 1 1 7 7 LYS N N 15 123.819 0.1 . 1 . . . A 7 LYS N . 18363 1 64 . 1 1 8 8 PRO HA H 1 4.393 0.003 . 1 . . . A 8 PRO HA . 18363 1 65 . 1 1 8 8 PRO HB2 H 1 2.242 0.002 . 2 . . . A 8 PRO HB2 . 18363 1 66 . 1 1 8 8 PRO HG2 H 1 1.845 0.05 . 2 . . . A 8 PRO HG2 . 18363 1 67 . 1 1 8 8 PRO HG3 H 1 1.981 0.001 . 2 . . . A 8 PRO HG3 . 18363 1 68 . 1 1 8 8 PRO HD2 H 1 3.571 0.004 . 2 . . . A 8 PRO HD2 . 18363 1 69 . 1 1 8 8 PRO HD3 H 1 3.802 0.002 . 2 . . . A 8 PRO HD3 . 18363 1 70 . 1 1 8 8 PRO CA C 13 60.435 0.1 . 1 . . . A 8 PRO CA . 18363 1 71 . 1 1 8 8 PRO CB C 13 29.255 0.1 . 1 . . . A 8 PRO CB . 18363 1 72 . 1 1 8 8 PRO CD C 13 47.795 0.041 . 1 . . . A 8 PRO CD . 18363 1 73 . 1 1 9 9 LYS H H 1 8.399 0.002 . 1 . . . A 9 LYS H . 18363 1 74 . 1 1 9 9 LYS HA H 1 4.166 0.007 . 1 . . . A 9 LYS HA . 18363 1 75 . 1 1 9 9 LYS HB2 H 1 1.688 0.05 . 2 . . . A 9 LYS HB2 . 18363 1 76 . 1 1 9 9 LYS HB3 H 1 1.662 0.05 . 2 . . . A 9 LYS HB3 . 18363 1 77 . 1 1 9 9 LYS HG3 H 1 1.227 0.05 . 2 . . . A 9 LYS HG3 . 18363 1 78 . 1 1 9 9 LYS HD3 H 1 1.335 0.05 . 2 . . . A 9 LYS HD3 . 18363 1 79 . 1 1 9 9 LYS HE3 H 1 2.697 0.05 . 2 . . . A 9 LYS HE3 . 18363 1 80 . 1 1 9 9 LYS CA C 13 54.057 0.1 . 1 . . . A 9 LYS CA . 18363 1 81 . 1 1 9 9 LYS CB C 13 29.997 0.1 . 1 . . . A 9 LYS CB . 18363 1 82 . 1 1 9 9 LYS N N 15 120.323 0.1 . 1 . . . A 9 LYS N . 18363 1 83 . 1 1 10 10 PHE H H 1 8.053 0.008 . 1 . . . A 10 PHE H . 18363 1 84 . 1 1 10 10 PHE HA H 1 4.688 0.002 . 1 . . . A 10 PHE HA . 18363 1 85 . 1 1 10 10 PHE HB2 H 1 3.202 0.001 . 2 . . . A 10 PHE HB2 . 18363 1 86 . 1 1 10 10 PHE HB3 H 1 3.068 0.001 . 2 . . . A 10 PHE HB3 . 18363 1 87 . 1 1 10 10 PHE CA C 13 55.395 0.1 . 1 . . . A 10 PHE CA . 18363 1 88 . 1 1 10 10 PHE CB C 13 37.156 0.009 . 1 . . . A 10 PHE CB . 18363 1 89 . 1 1 10 10 PHE N N 15 121.894 0.1 . 1 . . . A 10 PHE N . 18363 1 90 . 1 1 11 11 ARG H H 1 8.213 0.001 . 1 . . . A 11 ARG H . 18363 1 91 . 1 1 11 11 ARG HA H 1 4.269 0.001 . 1 . . . A 11 ARG HA . 18363 1 92 . 1 1 11 11 ARG HB2 H 1 1.809 0.017 . 2 . . . A 11 ARG HB2 . 18363 1 93 . 1 1 11 11 ARG HB3 H 1 1.727 0.016 . 2 . . . A 11 ARG HB3 . 18363 1 94 . 1 1 11 11 ARG HG2 H 1 1.533 0.05 . 2 . . . A 11 ARG HG2 . 18363 1 95 . 1 1 11 11 ARG HG3 H 1 1.583 0.015 . 2 . . . A 11 ARG HG3 . 18363 1 96 . 1 1 11 11 ARG HD3 H 1 3.173 0.004 . 2 . . . A 11 ARG HD3 . 18363 1 97 . 1 1 11 11 ARG HE H 1 7.244 0.008 . 1 . . . A 11 ARG HE . 18363 1 98 . 1 1 11 11 ARG CA C 13 53.554 0.1 . 1 . . . A 11 ARG CA . 18363 1 99 . 1 1 11 11 ARG CB C 13 28.504 0.1 . 1 . . . A 11 ARG CB . 18363 1 100 . 1 1 11 11 ARG N N 15 122.102 0.1 . 1 . . . A 11 ARG N . 18363 1 101 . 1 1 12 12 LYS H H 1 8.188 0.004 . 1 . . . A 12 LYS H . 18363 1 102 . 1 1 12 12 LYS HA H 1 4.215 0.002 . 1 . . . A 12 LYS HA . 18363 1 103 . 1 1 12 12 LYS HB3 H 1 1.743 0.05 . 2 . . . A 12 LYS HB3 . 18363 1 104 . 1 1 12 12 LYS HG2 H 1 1.268 0.05 . 2 . . . A 12 LYS HG2 . 18363 1 105 . 1 1 12 12 LYS HG3 H 1 1.352 0.05 . 2 . . . A 12 LYS HG3 . 18363 1 106 . 1 1 12 12 LYS HD3 H 1 1.680 0.05 . 2 . . . A 12 LYS HD3 . 18363 1 107 . 1 1 12 12 LYS HE3 H 1 2.916 0.05 . 2 . . . A 12 LYS HE3 . 18363 1 108 . 1 1 12 12 LYS CA C 13 53.741 0.1 . 1 . . . A 12 LYS CA . 18363 1 109 . 1 1 12 12 LYS CB C 13 29.790 0.1 . 1 . . . A 12 LYS CB . 18363 1 110 . 1 1 12 12 LYS N N 15 121.158 0.1 . 1 . . . A 12 LYS N . 18363 1 111 . 1 1 13 13 PHE H H 1 8.042 0.006 . 1 . . . A 13 PHE H . 18363 1 112 . 1 1 13 13 PHE HA H 1 4.668 0.005 . 1 . . . A 13 PHE HA . 18363 1 113 . 1 1 13 13 PHE HB2 H 1 3.055 0.005 . 2 . . . A 13 PHE HB2 . 18363 1 114 . 1 1 13 13 PHE HB3 H 1 3.181 0.009 . 2 . . . A 13 PHE HB3 . 18363 1 115 . 1 1 13 13 PHE CA C 13 54.624 0.1 . 1 . . . A 13 PHE CA . 18363 1 116 . 1 1 13 13 PHE CB C 13 40.464 0.003 . 1 . . . A 13 PHE CB . 18363 1 117 . 1 1 13 13 PHE N N 15 119.869 0.1 . 1 . . . A 13 PHE N . 18363 1 118 . 1 1 14 14 LYS H H 1 8.297 0.003 . 1 . . . A 14 LYS H . 18363 1 119 . 1 1 14 14 LYS HA H 1 4.228 0.004 . 1 . . . A 14 LYS HA . 18363 1 120 . 1 1 14 14 LYS HB3 H 1 1.730 0.004 . 2 . . . A 14 LYS HB3 . 18363 1 121 . 1 1 14 14 LYS HG2 H 1 1.307 0.05 . 2 . . . A 14 LYS HG2 . 18363 1 122 . 1 1 14 14 LYS HG3 H 1 1.364 0.05 . 2 . . . A 14 LYS HG3 . 18363 1 123 . 1 1 14 14 LYS HD2 H 1 1.597 0.05 . 2 . . . A 14 LYS HD2 . 18363 1 124 . 1 1 14 14 LYS HD3 H 1 1.676 0.05 . 2 . . . A 14 LYS HD3 . 18363 1 125 . 1 1 14 14 LYS HE3 H 1 2.969 0.05 . 2 . . . A 14 LYS HE3 . 18363 1 126 . 1 1 14 14 LYS CA C 13 57.694 0.1 . 1 . . . A 14 LYS CA . 18363 1 127 . 1 1 14 14 LYS CB C 13 29.816 0.1 . 1 . . . A 14 LYS CB . 18363 1 128 . 1 1 14 14 LYS N N 15 122.425 0.1 . 1 . . . A 14 LYS N . 18363 1 129 . 1 1 15 15 LEU H H 1 8.064 0.010 . 1 . . . A 15 LEU H . 18363 1 130 . 1 1 15 15 LEU HA H 1 4.406 0.006 . 1 . . . A 15 LEU HA . 18363 1 131 . 1 1 15 15 LEU HB2 H 1 1.519 0.009 . 2 . . . A 15 LEU HB2 . 18363 1 132 . 1 1 15 15 LEU HB3 H 1 1.607 0.001 . 2 . . . A 15 LEU HB3 . 18363 1 133 . 1 1 15 15 LEU HG H 1 1.186 0.05 . 1 . . . A 15 LEU HG . 18363 1 134 . 1 1 15 15 LEU HD11 H 1 0.885 0.003 . 2 . . . A 15 LEU HD11 . 18363 1 135 . 1 1 15 15 LEU HD12 H 1 0.885 0.003 . 2 . . . A 15 LEU HD12 . 18363 1 136 . 1 1 15 15 LEU HD13 H 1 0.885 0.003 . 2 . . . A 15 LEU HD13 . 18363 1 137 . 1 1 15 15 LEU HD21 H 1 0.936 0.001 . 2 . . . A 15 LEU HD21 . 18363 1 138 . 1 1 15 15 LEU HD22 H 1 0.936 0.001 . 2 . . . A 15 LEU HD22 . 18363 1 139 . 1 1 15 15 LEU HD23 H 1 0.936 0.001 . 2 . . . A 15 LEU HD23 . 18363 1 140 . 1 1 15 15 LEU CA C 13 52.480 0.1 . 1 . . . A 15 LEU CA . 18363 1 141 . 1 1 15 15 LEU CB C 13 40.168 0.066 . 1 . . . A 15 LEU CB . 18363 1 142 . 1 1 15 15 LEU N N 15 118.890 0.1 . 1 . . . A 15 LEU N . 18363 1 143 . 1 1 16 16 TYR H H 1 8.382 0.005 . 1 . . . A 16 TYR H . 18363 1 144 . 1 1 16 16 TYR HA H 1 4.583 0.004 . 1 . . . A 16 TYR HA . 18363 1 145 . 1 1 16 16 TYR HB2 H 1 2.942 0.015 . 2 . . . A 16 TYR HB2 . 18363 1 146 . 1 1 16 16 TYR HB3 H 1 2.939 0.016 . 2 . . . A 16 TYR HB3 . 18363 1 147 . 1 1 16 16 TYR HD1 H 1 7.078 0.003 . 3 . . . A 16 TYR HD1 . 18363 1 148 . 1 1 16 16 TYR HD2 H 1 7.078 0.003 . 3 . . . A 16 TYR HD2 . 18363 1 149 . 1 1 16 16 TYR HE1 H 1 6.805 0.001 . 3 . . . A 16 TYR HE1 . 18363 1 150 . 1 1 16 16 TYR HE2 H 1 6.805 0.001 . 3 . . . A 16 TYR HE2 . 18363 1 151 . 1 1 16 16 TYR CA C 13 54.902 0.1 . 1 . . . A 16 TYR CA . 18363 1 152 . 1 1 16 16 TYR CB C 13 39.033 0.1 . 1 . . . A 16 TYR CB . 18363 1 153 . 1 1 16 16 TYR CE1 C 13 115.223 0.1 . 3 . . . A 16 TYR CE1 . 18363 1 154 . 1 1 16 16 TYR CE2 C 13 115.223 0.1 . 3 . . . A 16 TYR CE2 . 18363 1 155 . 1 1 16 16 TYR N N 15 120.952 0.1 . 1 . . . A 16 TYR N . 18363 1 156 . 1 1 17 17 HIS H H 1 8.524 0.003 . 1 . . . A 17 HIS H . 18363 1 157 . 1 1 17 17 HIS HA H 1 4.526 0.010 . 1 . . . A 17 HIS HA . 18363 1 158 . 1 1 17 17 HIS HB2 H 1 2.845 0.05 . 2 . . . A 17 HIS HB2 . 18363 1 159 . 1 1 17 17 HIS HB3 H 1 3.082 0.001 . 2 . . . A 17 HIS HB3 . 18363 1 160 . 1 1 17 17 HIS CA C 13 51.935 0.1 . 1 . . . A 17 HIS CA . 18363 1 161 . 1 1 17 17 HIS CB C 13 26.308 0.1 . 1 . . . A 17 HIS CB . 18363 1 162 . 1 1 17 17 HIS N N 15 120.795 0.1 . 1 . . . A 17 HIS N . 18363 1 163 . 1 1 18 18 GLU H H 1 8.489 0.012 . 1 . . . A 18 GLU H . 18363 1 164 . 1 1 18 18 GLU HA H 1 4.340 0.004 . 1 . . . A 18 GLU HA . 18363 1 165 . 1 1 18 18 GLU HB2 H 1 1.990 0.05 . 2 . . . A 18 GLU HB2 . 18363 1 166 . 1 1 18 18 GLU HB3 H 1 2.119 0.003 . 2 . . . A 18 GLU HB3 . 18363 1 167 . 1 1 18 18 GLU HG3 H 1 2.317 0.05 . 2 . . . A 18 GLU HG3 . 18363 1 168 . 1 1 18 18 GLU CA C 13 52.989 0.1 . 1 . . . A 18 GLU CA . 18363 1 169 . 1 1 18 18 GLU CB C 13 26.490 0.1 . 1 . . . A 18 GLU CB . 18363 1 170 . 1 1 18 18 GLU N N 15 122.417 0.1 . 1 . . . A 18 GLU N . 18363 1 171 . 1 1 19 19 GLY H H 1 8.504 0.003 . 1 . . . A 19 GLY H . 18363 1 172 . 1 1 19 19 GLY HA2 H 1 3.930 0.012 . 2 . . . A 19 GLY HA2 . 18363 1 173 . 1 1 19 19 GLY HA3 H 1 4.056 0.002 . 2 . . . A 19 GLY HA3 . 18363 1 174 . 1 1 19 19 GLY CA C 13 42.690 0.005 . 1 . . . A 19 GLY CA . 18363 1 175 . 1 1 19 19 GLY N N 15 110.487 0.1 . 1 . . . A 19 GLY N . 18363 1 176 . 1 1 20 20 LYS H H 1 8.348 0.002 . 1 . . . A 20 LYS H . 18363 1 177 . 1 1 20 20 LYS HA H 1 4.278 0.001 . 1 . . . A 20 LYS HA . 18363 1 178 . 1 1 20 20 LYS HB3 H 1 1.658 0.004 . 2 . . . A 20 LYS HB3 . 18363 1 179 . 1 1 20 20 LYS HG3 H 1 1.260 0.05 . 2 . . . A 20 LYS HG3 . 18363 1 180 . 1 1 20 20 LYS HD3 H 1 1.598 0.05 . 2 . . . A 20 LYS HD3 . 18363 1 181 . 1 1 20 20 LYS HE3 H 1 2.942 0.05 . 2 . . . A 20 LYS HE3 . 18363 1 182 . 1 1 20 20 LYS CB C 13 29.824 0.1 . 1 . . . A 20 LYS CB . 18363 1 183 . 1 1 20 20 LYS N N 15 120.892 0.1 . 1 . . . A 20 LYS N . 18363 1 184 . 1 1 21 21 PHE H H 1 8.196 0.001 . 1 . . . A 21 PHE H . 18363 1 185 . 1 1 21 21 PHE HA H 1 4.661 0.002 . 1 . . . A 21 PHE HA . 18363 1 186 . 1 1 21 21 PHE HB2 H 1 2.976 0.002 . 2 . . . A 21 PHE HB2 . 18363 1 187 . 1 1 21 21 PHE HB3 H 1 2.995 0.015 . 2 . . . A 21 PHE HB3 . 18363 1 188 . 1 1 21 21 PHE HD1 H 1 6.977 0.003 . 3 . . . A 21 PHE HD1 . 18363 1 189 . 1 1 21 21 PHE HD2 H 1 6.977 0.003 . 3 . . . A 21 PHE HD2 . 18363 1 190 . 1 1 21 21 PHE HE1 H 1 7.068 0.012 . 3 . . . A 21 PHE HE1 . 18363 1 191 . 1 1 21 21 PHE HE2 H 1 7.068 0.012 . 3 . . . A 21 PHE HE2 . 18363 1 192 . 1 1 21 21 PHE HZ H 1 7.165 0.05 . 1 . . . A 21 PHE HZ . 18363 1 193 . 1 1 21 21 PHE CA C 13 54.625 0.1 . 1 . . . A 21 PHE CA . 18363 1 194 . 1 1 21 21 PHE CB C 13 39.439 0.1 . 1 . . . A 21 PHE CB . 18363 1 195 . 1 1 21 21 PHE N N 15 119.510 0.1 . 1 . . . A 21 PHE N . 18363 1 196 . 1 1 22 22 TRP H H 1 8.292 0.002 . 1 . . . A 22 TRP H . 18363 1 197 . 1 1 22 22 TRP HA H 1 5.003 0.007 . 1 . . . A 22 TRP HA . 18363 1 198 . 1 1 22 22 TRP HB2 H 1 3.181 0.005 . 2 . . . A 22 TRP HB2 . 18363 1 199 . 1 1 22 22 TRP HB3 H 1 3.265 0.009 . 2 . . . A 22 TRP HB3 . 18363 1 200 . 1 1 22 22 TRP HD1 H 1 7.267 0.002 . 1 . . . A 22 TRP HD1 . 18363 1 201 . 1 1 22 22 TRP HE1 H 1 10.151 0.004 . 1 . . . A 22 TRP HE1 . 18363 1 202 . 1 1 22 22 TRP HE3 H 1 7.564 0.011 . 1 . . . A 22 TRP HE3 . 18363 1 203 . 1 1 22 22 TRP HZ2 H 1 7.241 0.000 . 1 . . . A 22 TRP HZ2 . 18363 1 204 . 1 1 22 22 TRP HZ3 H 1 7.445 0.002 . 1 . . . A 22 TRP HZ3 . 18363 1 205 . 1 1 22 22 TRP HH2 H 1 7.121 0.05 . 1 . . . A 22 TRP HH2 . 18363 1 206 . 1 1 22 22 TRP CA C 13 53.793 0.1 . 1 . . . A 22 TRP CA . 18363 1 207 . 1 1 22 22 TRP CB C 13 26.551 0.003 . 1 . . . A 22 TRP CB . 18363 1 208 . 1 1 22 22 TRP N N 15 120.353 0.1 . 1 . . . A 22 TRP N . 18363 1 209 . 1 1 22 22 TRP NE1 N 15 129.330 0.1 . 1 . . . A 22 TRP NE1 . 18363 1 210 . 1 1 23 23 CYS H H 1 8.671 0.016 . 1 . . . A 23 CYS H . 18363 1 211 . 1 1 23 23 CYS HA H 1 4.989 0.014 . 1 . . . A 23 CYS HA . 18363 1 212 . 1 1 23 23 CYS HB3 H 1 2.777 0.008 . 2 . . . A 23 CYS HB3 . 18363 1 213 . 1 1 23 23 CYS CA C 13 49.940 0.1 . 1 . . . A 23 CYS CA . 18363 1 214 . 1 1 23 23 CYS CB C 13 38.541 0.1 . 1 . . . A 23 CYS CB . 18363 1 215 . 1 1 23 23 CYS N N 15 122.911 0.1 . 1 . . . A 23 CYS N . 18363 1 216 . 1 1 24 24 PRO HA H 1 4.335 0.001 . 1 . . . A 24 PRO HA . 18363 1 217 . 1 1 24 24 PRO HB2 H 1 2.226 0.006 . 2 . . . A 24 PRO HB2 . 18363 1 218 . 1 1 24 24 PRO HG2 H 1 1.945 0.001 . 2 . . . A 24 PRO HG2 . 18363 1 219 . 1 1 24 24 PRO HG3 H 1 1.996 0.004 . 2 . . . A 24 PRO HG3 . 18363 1 220 . 1 1 24 24 PRO HD2 H 1 3.511 0.002 . 2 . . . A 24 PRO HD2 . 18363 1 221 . 1 1 24 24 PRO HD3 H 1 3.664 0.001 . 2 . . . A 24 PRO HD3 . 18363 1 222 . 1 1 24 24 PRO CA C 13 61.317 0.1 . 1 . . . A 24 PRO CA . 18363 1 223 . 1 1 24 24 PRO CB C 13 29.138 0.1 . 1 . . . A 24 PRO CB . 18363 1 224 . 1 1 24 24 PRO CD C 13 47.462 0.042 . 1 . . . A 24 PRO CD . 18363 1 stop_ save_