data_36683 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36683 _Entry.Title ; Tilapia Piscidin-TP2-5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-07-08 _Entry.Accession_date 2024-07-11 _Entry.Last_release_date 2024-07-11 _Entry.Original_release_date 2024-07-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Y. Huang Y. P. . . 36683 2 C. Chang C. F. . . 36683 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 36683 'STRUCTURE FROM CYANA 3.98.15' . 36683 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36683 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 179 36683 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 . . 2026-02-06 . original BMRB . 36683 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36684 'D-Amino Acid Substituted Antimicrobial Peptides Derived from Tilapia piscidin 4' 36683 PDB 9IO2 'BMRB Entry Tracking System' 36683 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36683 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Tilapia Piscidin-TP2-5 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Y. Huang Y. P. . . 36683 1 2 C. Chang C. F. . . 36683 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36683 _Assembly.ID 1 _Assembly.Name 'Tilapia Piscidin-TP2-5' _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 'all free' _Assembly.Molecular_mass 2486.305 _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 entity_1 1 $entity_1 A A yes . . . . . . 36683 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 LYS 1 . A 1 LYS . start . . 36683 1 . 1 1 10 LYS 10 . A 10 LYS . middle . . 36683 1 . 1 1 11 LYS 11 . A 11 LYS . middle . . 36683 1 . 1 1 12 ALA 12 . A 12 ALA . middle . . 36683 1 . 1 1 13 LYS 13 . A 13 LYS . middle . . 36683 1 . 1 1 14 LYS 14 . A 14 LYS . middle . . 36683 1 . 1 1 15 LEU 15 . A 15 LEU . middle . . 36683 1 . 1 1 16 LEU 16 . A 16 LEU . middle . . 36683 1 . 1 1 17 LYS 17 . A 17 LYS . middle . . 36683 1 . 1 1 18 LYS 18 . A 18 LYS . middle . . 36683 1 . 1 1 19 LEU 19 . A 19 LEU . middle . . 36683 1 . 1 1 2 LYS 2 . A 2 LYS . middle . . 36683 1 . 1 1 20 VAL 20 . A 20 VAL . middle . . 36683 1 . 1 1 21 ASN 21 . A 21 ASN . middle . . 36683 1 . 1 1 22 PRO 22 . A 22 PRO . end no . 36683 1 . 1 1 3 CYS 3 . A 3 CYS . middle . . 36683 1 . 1 1 4 ILE 4 . A 4 ILE . middle . . 36683 1 . 1 1 5 ALA 5 . A 5 ALA . middle . . 36683 1 . 1 1 6 LYS 6 . A 6 LYS . middle . . 36683 1 . 1 1 7 ALA 7 . A 7 ALA . middle . . 36683 1 . 1 1 8 ILE 8 . A 8 ILE . middle . . 36683 1 . 1 1 9 LEU 9 . A 9 LEU . middle . . 36683 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36683 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LYS-LYS-CYS-ILE-ALA-LYS-ALA-ILE-LEU-LYS-LYS-ALA-LYS-LYS-LEU-LEU-LYS-LYS-LEU-VAL-ASN-PRO _Entity.Type polymer _Entity.Polymer_common_type protein _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 ; KKCIAKAILKKAKKLLKKLV NP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2486.305 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 LYS . 36683 1 2 2 LYS . 36683 1 3 3 CYS . 36683 1 4 4 ILE . 36683 1 5 5 ALA . 36683 1 6 6 LYS . 36683 1 7 7 ALA . 36683 1 8 8 ILE . 36683 1 9 9 LEU . 36683 1 10 10 LYS . 36683 1 11 11 LYS . 36683 1 12 12 ALA . 36683 1 13 13 LYS . 36683 1 14 14 LYS . 36683 1 15 15 LEU . 36683 1 16 16 LEU . 36683 1 17 17 LYS . 36683 1 18 18 LYS . 36683 1 19 19 LEU . 36683 1 20 20 VAL . 36683 1 21 21 ASN . 36683 1 22 22 PRO . 36683 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 . LYS 1 1 36683 1 . LYS 2 2 36683 1 . CYS 3 3 36683 1 . ILE 4 4 36683 1 . ALA 5 5 36683 1 . LYS 6 6 36683 1 . ALA 7 7 36683 1 . ILE 8 8 36683 1 . LEU 9 9 36683 1 . LYS 10 10 36683 1 . LYS 11 11 36683 1 . ALA 12 12 36683 1 . LYS 13 13 36683 1 . LYS 14 14 36683 1 . LEU 15 15 36683 1 . LEU 16 16 36683 1 . LYS 17 17 36683 1 . LYS 18 18 36683 1 . LEU 19 19 36683 1 . VAL 20 20 36683 1 . ASN 21 21 36683 1 . PRO 22 22 36683 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 36683 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 8128 organism . 'Oreochromis niloticus' 'Nile tilapia' . . Eukaryota Metazoa Oreochromis niloticus . . . . . . . . . . . . . 36683 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 36683 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' unidentified . . . . . . . . . . . . . . . 36683 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36683 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 M TP2-5, 30 % [U-2H] TFE, 90% H2O/10% D2O' _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 TP2-5 'natural abundance' 1 $assembly 1 $entity_1 . peptide 2 . . M . . . . 36683 1 2 PBS 'natural abundance' . . . . . buffer 60 . . '% v/v' . . . . 36683 1 3 D2O [U-2H] . . . . . solvent 10 . . '% v/v' . . . . 36683 1 4 TFE-d3 [U-2H] . . . . . solvent 30 . . '% v/v' . . . . 36683 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 36683 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 'ionic strength' 150 . mM 36683 1 pH 3 . pH 36683 1 pressure 1 . atm 36683 1 temperature 298 . K 36683 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36683 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Woonghee Lee and Poky Team Members (CU Denver)' . . 36683 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36683 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36683 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36683 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36683 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36683 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36683 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36683 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36683 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Woonghee Lee and Poky Team Members (CU Denver)' . . 36683 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36683 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36683 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36683 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE III' . 600 . . . 36683 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36683 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36683 1 2 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36683 1 3 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36683 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36683 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 36683 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36683 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.04 _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 COSY' 1 $sample_1 anisotropic 36683 1 2 '2D 1H-1H TOCSY' 1 $sample_1 anisotropic 36683 1 3 '2D 1H-1H NOESY' 1 $sample_1 anisotropic 36683 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 LYS H H 1 8.727 0.002 . 1 . . . . A 2 LYS H . 36683 1 2 . 1 . 1 2 2 LYS HA H 1 4.372 0.002 . 1 . . . . A 2 LYS HA . 36683 1 3 . 1 . 1 2 2 LYS HB2 H 1 1.776 0 . 2 . . . . A 2 LYS HB2 . 36683 1 4 . 1 . 1 2 2 LYS HB3 H 1 1.776 0 . 2 . . . . A 2 LYS HB3 . 36683 1 5 . 1 . 1 2 2 LYS HG2 H 1 1.443 0.009 . 2 . . . . A 2 LYS HG2 . 36683 1 6 . 1 . 1 2 2 LYS HG3 H 1 1.443 0.009 . 2 . . . . A 2 LYS HG3 . 36683 1 7 . 1 . 1 3 3 CYS H H 1 8.481 0 . 1 . . . . A 3 CYS H . 36683 1 8 . 1 . 1 3 3 CYS HA H 1 4.606 0.001 . 1 . . . . A 3 CYS HA . 36683 1 9 . 1 . 1 3 3 CYS HB2 H 1 2.973 0 . 2 . . . . A 3 CYS HB2 . 36683 1 10 . 1 . 1 3 3 CYS HB3 H 1 2.907 0 . 2 . . . . A 3 CYS HB3 . 36683 1 11 . 1 . 1 4 4 ILE H H 1 8.224 0.001 . 1 . . . . A 4 ILE H . 36683 1 12 . 1 . 1 4 4 ILE HA H 1 4.112 0 . 1 . . . . A 4 ILE HA . 36683 1 13 . 1 . 1 4 4 ILE HB H 1 1.894 0.002 . 1 . . . . A 4 ILE HB . 36683 1 14 . 1 . 1 4 4 ILE HG12 H 1 1.26 0.002 . 2 . . . . A 4 ILE HG12 . 36683 1 15 . 1 . 1 4 4 ILE HG13 H 1 1.215 0 . 2 . . . . A 4 ILE HG13 . 36683 1 16 . 1 . 1 4 4 ILE HG21 H 1 0.938 0 . 1 . . . . A 4 ILE HG21 . 36683 1 17 . 1 . 1 4 4 ILE HG22 H 1 0.938 0 . 1 . . . . A 4 ILE HG22 . 36683 1 18 . 1 . 1 4 4 ILE HG23 H 1 0.938 0 . 1 . . . . A 4 ILE HG23 . 36683 1 19 . 1 . 1 4 4 ILE HD11 H 1 0.872 0 . 1 . . . . A 4 ILE HD11 . 36683 1 20 . 1 . 1 4 4 ILE HD12 H 1 0.872 0 . 1 . . . . A 4 ILE HD12 . 36683 1 21 . 1 . 1 4 4 ILE HD13 H 1 0.872 0 . 1 . . . . A 4 ILE HD13 . 36683 1 22 . 1 . 1 5 5 ALA H H 1 7.985 0.002 . 1 . . . . A 5 ALA H . 36683 1 23 . 1 . 1 5 5 ALA HA H 1 4.128 0.001 . 1 . . . . A 5 ALA HA . 36683 1 24 . 1 . 1 5 5 ALA HB1 H 1 1.435 0.001 . 1 . . . . A 5 ALA HB1 . 36683 1 25 . 1 . 1 5 5 ALA HB2 H 1 1.435 0.001 . 1 . . . . A 5 ALA HB2 . 36683 1 26 . 1 . 1 5 5 ALA HB3 H 1 1.435 0.001 . 1 . . . . A 5 ALA HB3 . 36683 1 27 . 1 . 1 6 6 LYS H H 1 7.648 0 . 1 . . . . A 6 LYS H . 36683 1 28 . 1 . 1 6 6 LYS HA H 1 4.158 0.001 . 1 . . . . A 6 LYS HA . 36683 1 29 . 1 . 1 6 6 LYS HB2 H 1 1.959 0.002 . 2 . . . . A 6 LYS HB2 . 36683 1 30 . 1 . 1 6 6 LYS HB3 H 1 1.959 0.002 . 2 . . . . A 6 LYS HB3 . 36683 1 31 . 1 . 1 6 6 LYS HG2 H 1 1.465 0 . 2 . . . . A 6 LYS HG2 . 36683 1 32 . 1 . 1 6 6 LYS HG3 H 1 1.465 0 . 2 . . . . A 6 LYS HG3 . 36683 1 33 . 1 . 1 6 6 LYS HE2 H 1 2.981 0 . 2 . . . . A 6 LYS HE2 . 36683 1 34 . 1 . 1 6 6 LYS HE3 H 1 2.981 0 . 2 . . . . A 6 LYS HE3 . 36683 1 35 . 1 . 1 7 7 ALA H H 1 8.584 0 . 1 . . . . A 7 ALA H . 36683 1 36 . 1 . 1 7 7 ALA HA H 1 4.054 0 . 1 . . . . A 7 ALA HA . 36683 1 37 . 1 . 1 7 7 ALA HB1 H 1 1.462 0 . 1 . . . . A 7 ALA HB1 . 36683 1 38 . 1 . 1 7 7 ALA HB2 H 1 1.462 0 . 1 . . . . A 7 ALA HB2 . 36683 1 39 . 1 . 1 7 7 ALA HB3 H 1 1.462 0 . 1 . . . . A 7 ALA HB3 . 36683 1 40 . 1 . 1 8 8 ILE H H 1 7.715 0 . 1 . . . . A 8 ILE H . 36683 1 41 . 1 . 1 8 8 ILE HA H 1 3.743 0.001 . 1 . . . . A 8 ILE HA . 36683 1 42 . 1 . 1 8 8 ILE HB H 1 1.989 0 . 1 . . . . A 8 ILE HB . 36683 1 43 . 1 . 1 8 8 ILE HG12 H 1 1.656 0 . 2 . . . . A 8 ILE HG12 . 36683 1 44 . 1 . 1 8 8 ILE HG13 H 1 1.179 0.002 . 2 . . . . A 8 ILE HG13 . 36683 1 45 . 1 . 1 8 8 ILE HG21 H 1 0.889 0.001 . 1 . . . . A 8 ILE HG21 . 36683 1 46 . 1 . 1 8 8 ILE HG22 H 1 0.889 0.001 . 1 . . . . A 8 ILE HG22 . 36683 1 47 . 1 . 1 8 8 ILE HG23 H 1 0.889 0.001 . 1 . . . . A 8 ILE HG23 . 36683 1 48 . 1 . 1 8 8 ILE HD11 H 1 0.827 0 . 1 . . . . A 8 ILE HD11 . 36683 1 49 . 1 . 1 8 8 ILE HD12 H 1 0.827 0 . 1 . . . . A 8 ILE HD12 . 36683 1 50 . 1 . 1 8 8 ILE HD13 H 1 0.827 0 . 1 . . . . A 8 ILE HD13 . 36683 1 51 . 1 . 1 9 9 LEU H H 1 7.671 0.002 . 1 . . . . A 9 LEU H . 36683 1 52 . 1 . 1 9 9 LEU HA H 1 4.022 0 . 1 . . . . A 9 LEU HA . 36683 1 53 . 1 . 1 9 9 LEU HB2 H 1 1.951 0 . 2 . . . . A 9 LEU HB2 . 36683 1 54 . 1 . 1 9 9 LEU HB3 H 1 1.453 0 . 2 . . . . A 9 LEU HB3 . 36683 1 55 . 1 . 1 9 9 LEU HG H 1 1.689 0 . 1 . . . . A 9 LEU HG . 36683 1 56 . 1 . 1 9 9 LEU HD11 H 1 0.913 0 . 2 . . . . A 9 LEU HD11 . 36683 1 57 . 1 . 1 9 9 LEU HD12 H 1 0.913 0 . 2 . . . . A 9 LEU HD12 . 36683 1 58 . 1 . 1 9 9 LEU HD13 H 1 0.913 0 . 2 . . . . A 9 LEU HD13 . 36683 1 59 . 1 . 1 9 9 LEU HD21 H 1 0.913 0 . 2 . . . . A 9 LEU HD21 . 36683 1 60 . 1 . 1 9 9 LEU HD22 H 1 0.913 0 . 2 . . . . A 9 LEU HD22 . 36683 1 61 . 1 . 1 9 9 LEU HD23 H 1 0.913 0 . 2 . . . . A 9 LEU HD23 . 36683 1 62 . 1 . 1 10 10 LYS H H 1 7.947 0.002 . 1 . . . . A 10 LYS H . 36683 1 63 . 1 . 1 10 10 LYS HA H 1 3.938 0 . 1 . . . . A 10 LYS HA . 36683 1 64 . 1 . 1 10 10 LYS HB2 H 1 1.897 0 . 2 . . . . A 10 LYS HB2 . 36683 1 65 . 1 . 1 10 10 LYS HB3 H 1 1.897 0 . 2 . . . . A 10 LYS HB3 . 36683 1 66 . 1 . 1 10 10 LYS HG2 H 1 1.421 0 . 2 . . . . A 10 LYS HG2 . 36683 1 67 . 1 . 1 10 10 LYS HG3 H 1 1.421 0 . 2 . . . . A 10 LYS HG3 . 36683 1 68 . 1 . 1 10 10 LYS HD2 H 1 1.667 0 . 2 . . . . A 10 LYS HD2 . 36683 1 69 . 1 . 1 10 10 LYS HD3 H 1 1.667 0 . 2 . . . . A 10 LYS HD3 . 36683 1 70 . 1 . 1 10 10 LYS HE2 H 1 2.942 0 . 2 . . . . A 10 LYS HE2 . 36683 1 71 . 1 . 1 10 10 LYS HE3 H 1 2.942 0 . 2 . . . . A 10 LYS HE3 . 36683 1 72 . 1 . 1 11 11 LYS H H 1 7.634 0.002 . 1 . . . . A 11 LYS H . 36683 1 73 . 1 . 1 11 11 LYS HA H 1 4.03 0 . 1 . . . . A 11 LYS HA . 36683 1 74 . 1 . 1 11 11 LYS HB2 H 1 1.946 0 . 2 . . . . A 11 LYS HB2 . 36683 1 75 . 1 . 1 11 11 LYS HB3 H 1 1.946 0 . 2 . . . . A 11 LYS HB3 . 36683 1 76 . 1 . 1 11 11 LYS HG2 H 1 1.491 0 . 2 . . . . A 11 LYS HG2 . 36683 1 77 . 1 . 1 11 11 LYS HG3 H 1 1.491 0 . 2 . . . . A 11 LYS HG3 . 36683 1 78 . 1 . 1 11 11 LYS HD2 H 1 1.688 0 . 2 . . . . A 11 LYS HD2 . 36683 1 79 . 1 . 1 11 11 LYS HD3 H 1 1.688 0 . 2 . . . . A 11 LYS HD3 . 36683 1 80 . 1 . 1 11 11 LYS HE2 H 1 2.968 0 . 2 . . . . A 11 LYS HE2 . 36683 1 81 . 1 . 1 11 11 LYS HE3 H 1 2.968 0 . 2 . . . . A 11 LYS HE3 . 36683 1 82 . 1 . 1 12 12 ALA H H 1 7.826 0.001 . 1 . . . . A 12 ALA H . 36683 1 83 . 1 . 1 12 12 ALA HA H 1 4.087 0 . 1 . . . . A 12 ALA HA . 36683 1 84 . 1 . 1 12 12 ALA HB1 H 1 1.489 0.001 . 1 . . . . A 12 ALA HB1 . 36683 1 85 . 1 . 1 12 12 ALA HB2 H 1 1.489 0.001 . 1 . . . . A 12 ALA HB2 . 36683 1 86 . 1 . 1 12 12 ALA HB3 H 1 1.489 0.001 . 1 . . . . A 12 ALA HB3 . 36683 1 87 . 1 . 1 13 13 LYS H H 1 7.61 0.001 . 1 . . . . A 13 LYS H . 36683 1 88 . 1 . 1 13 13 LYS HA H 1 4.129 0 . 1 . . . . A 13 LYS HA . 36683 1 89 . 1 . 1 13 13 LYS HB2 H 1 1.946 0 . 2 . . . . A 13 LYS HB2 . 36683 1 90 . 1 . 1 13 13 LYS HB3 H 1 1.946 0 . 2 . . . . A 13 LYS HB3 . 36683 1 91 . 1 . 1 13 13 LYS HG2 H 1 1.486 0 . 2 . . . . A 13 LYS HG2 . 36683 1 92 . 1 . 1 13 13 LYS HG3 H 1 1.486 0 . 2 . . . . A 13 LYS HG3 . 36683 1 93 . 1 . 1 13 13 LYS HD2 H 1 1.683 0 . 2 . . . . A 13 LYS HD2 . 36683 1 94 . 1 . 1 13 13 LYS HD3 H 1 1.683 0 . 2 . . . . A 13 LYS HD3 . 36683 1 95 . 1 . 1 13 13 LYS HE2 H 1 2.968 0 . 2 . . . . A 13 LYS HE2 . 36683 1 96 . 1 . 1 13 13 LYS HE3 H 1 2.968 0 . 2 . . . . A 13 LYS HE3 . 36683 1 97 . 1 . 1 14 14 LYS H H 1 7.762 0.002 . 1 . . . . A 14 LYS H . 36683 1 98 . 1 . 1 14 14 LYS HA H 1 4.005 0 . 1 . . . . A 14 LYS HA . 36683 1 99 . 1 . 1 14 14 LYS HB2 H 1 1.926 0 . 2 . . . . A 14 LYS HB2 . 36683 1 100 . 1 . 1 14 14 LYS HB3 H 1 1.926 0 . 2 . . . . A 14 LYS HB3 . 36683 1 101 . 1 . 1 14 14 LYS HG2 H 1 1.494 0 . 2 . . . . A 14 LYS HG2 . 36683 1 102 . 1 . 1 14 14 LYS HG3 H 1 1.494 0 . 2 . . . . A 14 LYS HG3 . 36683 1 103 . 1 . 1 14 14 LYS HD2 H 1 1.697 0 . 2 . . . . A 14 LYS HD2 . 36683 1 104 . 1 . 1 14 14 LYS HD3 H 1 1.697 0 . 2 . . . . A 14 LYS HD3 . 36683 1 105 . 1 . 1 14 14 LYS HE2 H 1 2.98 0 . 2 . . . . A 14 LYS HE2 . 36683 1 106 . 1 . 1 14 14 LYS HE3 H 1 2.98 0 . 2 . . . . A 14 LYS HE3 . 36683 1 107 . 1 . 1 15 15 LEU H H 1 8.342 0 . 1 . . . . A 15 LEU H . 36683 1 108 . 1 . 1 15 15 LEU HA H 1 4.041 0 . 1 . . . . A 15 LEU HA . 36683 1 109 . 1 . 1 15 15 LEU HB2 H 1 1.784 0 . 2 . . . . A 15 LEU HB2 . 36683 1 110 . 1 . 1 15 15 LEU HB3 H 1 1.784 0 . 2 . . . . A 15 LEU HB3 . 36683 1 111 . 1 . 1 15 15 LEU HG H 1 1.564 0 . 1 . . . . A 15 LEU HG . 36683 1 112 . 1 . 1 15 15 LEU HD11 H 1 0.836 0 . 2 . . . . A 15 LEU HD11 . 36683 1 113 . 1 . 1 15 15 LEU HD12 H 1 0.836 0 . 2 . . . . A 15 LEU HD12 . 36683 1 114 . 1 . 1 15 15 LEU HD13 H 1 0.836 0 . 2 . . . . A 15 LEU HD13 . 36683 1 115 . 1 . 1 15 15 LEU HD21 H 1 0.836 0 . 2 . . . . A 15 LEU HD21 . 36683 1 116 . 1 . 1 15 15 LEU HD22 H 1 0.836 0 . 2 . . . . A 15 LEU HD22 . 36683 1 117 . 1 . 1 15 15 LEU HD23 H 1 0.836 0 . 2 . . . . A 15 LEU HD23 . 36683 1 118 . 1 . 1 16 16 LEU H H 1 7.952 0.001 . 1 . . . . A 16 LEU H . 36683 1 119 . 1 . 1 16 16 LEU HA H 1 4.237 0.003 . 1 . . . . A 16 LEU HA . 36683 1 120 . 1 . 1 16 16 LEU HB2 H 1 1.813 0 . 2 . . . . A 16 LEU HB2 . 36683 1 121 . 1 . 1 16 16 LEU HB3 H 1 1.813 0 . 2 . . . . A 16 LEU HB3 . 36683 1 122 . 1 . 1 16 16 LEU HG H 1 1.552 0 . 1 . . . . A 16 LEU HG . 36683 1 123 . 1 . 1 16 16 LEU HD11 H 1 0.853 0.008 . 2 . . . . A 16 LEU HD11 . 36683 1 124 . 1 . 1 16 16 LEU HD12 H 1 0.853 0.008 . 2 . . . . A 16 LEU HD12 . 36683 1 125 . 1 . 1 16 16 LEU HD13 H 1 0.853 0.008 . 2 . . . . A 16 LEU HD13 . 36683 1 126 . 1 . 1 16 16 LEU HD21 H 1 0.853 0.008 . 2 . . . . A 16 LEU HD21 . 36683 1 127 . 1 . 1 16 16 LEU HD22 H 1 0.853 0.008 . 2 . . . . A 16 LEU HD22 . 36683 1 128 . 1 . 1 16 16 LEU HD23 H 1 0.853 0.008 . 2 . . . . A 16 LEU HD23 . 36683 1 129 . 1 . 1 17 17 LYS H H 1 8.181 0.001 . 1 . . . . A 17 LYS H . 36683 1 130 . 1 . 1 17 17 LYS HA H 1 3.926 0.004 . 1 . . . . A 17 LYS HA . 36683 1 131 . 1 . 1 17 17 LYS HB2 H 1 1.925 0 . 2 . . . . A 17 LYS HB2 . 36683 1 132 . 1 . 1 17 17 LYS HB3 H 1 1.875 0 . 2 . . . . A 17 LYS HB3 . 36683 1 133 . 1 . 1 17 17 LYS HG2 H 1 1.409 0 . 2 . . . . A 17 LYS HG2 . 36683 1 134 . 1 . 1 17 17 LYS HG3 H 1 1.409 0 . 2 . . . . A 17 LYS HG3 . 36683 1 135 . 1 . 1 17 17 LYS HD2 H 1 1.667 0 . 2 . . . . A 17 LYS HD2 . 36683 1 136 . 1 . 1 17 17 LYS HD3 H 1 1.667 0 . 2 . . . . A 17 LYS HD3 . 36683 1 137 . 1 . 1 17 17 LYS HE2 H 1 2.94 0 . 2 . . . . A 17 LYS HE2 . 36683 1 138 . 1 . 1 17 17 LYS HE3 H 1 2.94 0 . 2 . . . . A 17 LYS HE3 . 36683 1 139 . 1 . 1 18 18 LYS H H 1 7.896 0.001 . 1 . . . . A 18 LYS H . 36683 1 140 . 1 . 1 18 18 LYS HA H 1 3.966 0 . 1 . . . . A 18 LYS HA . 36683 1 141 . 1 . 1 18 18 LYS HB2 H 1 1.851 0.006 . 2 . . . . A 18 LYS HB2 . 36683 1 142 . 1 . 1 18 18 LYS HB3 H 1 1.851 0.006 . 2 . . . . A 18 LYS HB3 . 36683 1 143 . 1 . 1 18 18 LYS HG2 H 1 1.437 0 . 2 . . . . A 18 LYS HG2 . 36683 1 144 . 1 . 1 18 18 LYS HG3 H 1 1.437 0 . 2 . . . . A 18 LYS HG3 . 36683 1 145 . 1 . 1 18 18 LYS HD2 H 1 1.57 0 . 2 . . . . A 18 LYS HD2 . 36683 1 146 . 1 . 1 18 18 LYS HD3 H 1 1.57 0 . 2 . . . . A 18 LYS HD3 . 36683 1 147 . 1 . 1 18 18 LYS HE2 H 1 2.975 0 . 2 . . . . A 18 LYS HE2 . 36683 1 148 . 1 . 1 18 18 LYS HE3 H 1 2.975 0 . 2 . . . . A 18 LYS HE3 . 36683 1 149 . 1 . 1 19 19 LEU H H 1 7.886 0.002 . 1 . . . . A 19 LEU H . 36683 1 150 . 1 . 1 19 19 LEU HA H 1 4.046 0.004 . 1 . . . . A 19 LEU HA . 36683 1 151 . 1 . 1 19 19 LEU HB2 H 1 1.73 0 . 2 . . . . A 19 LEU HB2 . 36683 1 152 . 1 . 1 19 19 LEU HB3 H 1 1.73 0 . 2 . . . . A 19 LEU HB3 . 36683 1 153 . 1 . 1 19 19 LEU HG H 1 1.467 0 . 1 . . . . A 19 LEU HG . 36683 1 154 . 1 . 1 19 19 LEU HD11 H 1 0.935 0 . 2 . . . . A 19 LEU HD11 . 36683 1 155 . 1 . 1 19 19 LEU HD12 H 1 0.935 0 . 2 . . . . A 19 LEU HD12 . 36683 1 156 . 1 . 1 19 19 LEU HD13 H 1 0.935 0 . 2 . . . . A 19 LEU HD13 . 36683 1 157 . 1 . 1 19 19 LEU HD21 H 1 0.874 0 . 2 . . . . A 19 LEU HD21 . 36683 1 158 . 1 . 1 19 19 LEU HD22 H 1 0.874 0 . 2 . . . . A 19 LEU HD22 . 36683 1 159 . 1 . 1 19 19 LEU HD23 H 1 0.874 0 . 2 . . . . A 19 LEU HD23 . 36683 1 160 . 1 . 1 20 20 VAL H H 1 7.835 0.001 . 1 . . . . A 20 VAL H . 36683 1 161 . 1 . 1 20 20 VAL HA H 1 4.095 0.001 . 1 . . . . A 20 VAL HA . 36683 1 162 . 1 . 1 20 20 VAL HB H 1 2.149 0.002 . 1 . . . . A 20 VAL HB . 36683 1 163 . 1 . 1 20 20 VAL HG11 H 1 0.969 0 . 2 . . . . A 20 VAL HG11 . 36683 1 164 . 1 . 1 20 20 VAL HG12 H 1 0.969 0 . 2 . . . . A 20 VAL HG12 . 36683 1 165 . 1 . 1 20 20 VAL HG13 H 1 0.969 0 . 2 . . . . A 20 VAL HG13 . 36683 1 166 . 1 . 1 20 20 VAL HG21 H 1 0.889 0 . 2 . . . . A 20 VAL HG21 . 36683 1 167 . 1 . 1 20 20 VAL HG22 H 1 0.889 0 . 2 . . . . A 20 VAL HG22 . 36683 1 168 . 1 . 1 20 20 VAL HG23 H 1 0.889 0 . 2 . . . . A 20 VAL HG23 . 36683 1 169 . 1 . 1 21 21 ASN H H 1 8.03 0 . 1 . . . . A 21 ASN H . 36683 1 170 . 1 . 1 21 21 ASN HA H 1 5.04 0 . 1 . . . . A 21 ASN HA . 36683 1 171 . 1 . 1 21 21 ASN HB2 H 1 2.828 0.001 . 2 . . . . A 21 ASN HB2 . 36683 1 172 . 1 . 1 21 21 ASN HB3 H 1 2.652 0.001 . 2 . . . . A 21 ASN HB3 . 36683 1 173 . 1 . 1 22 22 PRO HA H 1 4.39 0.002 . 1 . . . . A 22 PRO HA . 36683 1 174 . 1 . 1 22 22 PRO HB2 H 1 2.303 0.002 . 2 . . . . A 22 PRO HB2 . 36683 1 175 . 1 . 1 22 22 PRO HB3 H 1 2.303 0.002 . 2 . . . . A 22 PRO HB3 . 36683 1 176 . 1 . 1 22 22 PRO HG2 H 1 2.015 0 . 2 . . . . A 22 PRO HG2 . 36683 1 177 . 1 . 1 22 22 PRO HG3 H 1 2.015 0 . 2 . . . . A 22 PRO HG3 . 36683 1 178 . 1 . 1 22 22 PRO HD2 H 1 3.678 0.004 . 2 . . . . A 22 PRO HD2 . 36683 1 179 . 1 . 1 22 22 PRO HD3 H 1 3.642 0.004 . 2 . . . . A 22 PRO HD3 . 36683 1 stop_ save_