data_17253 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17253 _Entry.Title ; 1H and backbone 15N chemical shifts of a peptide inhibitor for the Malaria surface protein, Apical Membrane Antigen 1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-10-12 _Entry.Accession_date 2010-10-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Erinna Lee . . . 17253 2 Shenggen Yao . . . 17253 3 Raymond Norton . . . 17253 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17253 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 18 17253 '1H chemical shifts' 148 17253 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-05-19 2010-10-12 update BMRB 'update entry citation' 17253 1 . . 2011-01-12 2010-10-12 original author 'original release' 17253 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17253 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21213258 _Citation.Full_citation . _Citation.Title 'Peptide inhibitors of the malaria surface protein, apical membrane antigen 1: Identification of key binding residues.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full Biopolymers _Citation.Journal_volume 95 _Citation.Journal_issue 5 _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 354 _Citation.Page_last 364 _Citation.Year 2011 _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 Erinna Lee . F. . 17253 1 2 Shenggen Yao . . . 17253 1 3 Jennifer Sabo . K. . 17253 1 4 'W. Douglas' Fairlie . . . 17253 1 5 Rachel Stevenson . A. . 17253 1 6 Karen Harris . S. . 17253 1 7 Robin Anders . F. . 17253 1 8 Michael Foley . . . 17253 1 9 Raymond Norton . S. . 17253 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'apical membrane antigen 1' 17253 1 malaria 17253 1 'peptide expression' 17253 1 'Plasmodium falciparum' 17253 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17253 _Assembly.ID 1 _Assembly.Name 'AMA1 inhibitor peptide' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'R2 peptide' 1 $R2_peptide A . yes native no no . . . 17253 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_R2_peptide _Entity.Sf_category entity _Entity.Sf_framecode R2_peptide _Entity.Entry_ID 17253 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name R2_peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VFAEFLPLFSKFGSRLHILK ; _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . VAL . 17253 1 2 . PHE . 17253 1 3 . ALA . 17253 1 4 . GLU . 17253 1 5 . PHE . 17253 1 6 . LEU . 17253 1 7 . PRO . 17253 1 8 . LEU . 17253 1 9 . PHE . 17253 1 10 . SER . 17253 1 11 . LYS . 17253 1 12 . PHE . 17253 1 13 . GLY . 17253 1 14 . SER . 17253 1 15 . ARG . 17253 1 16 . LEU . 17253 1 17 . HIS . 17253 1 18 . ILE . 17253 1 19 . LEU . 17253 1 20 . LYS . 17253 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 . VAL 1 1 17253 1 . PHE 2 2 17253 1 . ALA 3 3 17253 1 . GLU 4 4 17253 1 . PHE 5 5 17253 1 . LEU 6 6 17253 1 . PRO 7 7 17253 1 . LEU 8 8 17253 1 . PHE 9 9 17253 1 . SER 10 10 17253 1 . LYS 11 11 17253 1 . PHE 12 12 17253 1 . GLY 13 13 17253 1 . SER 14 14 17253 1 . ARG 15 15 17253 1 . MET 16 16 17253 1 . HIS 17 17 17253 1 . ILE 18 18 17253 1 . LEU 19 19 17253 1 . LYS 20 20 17253 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 17253 _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 $R2_peptide . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17253 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 17253 _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 $R2_peptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pET15b (modified)' . . . . . . 17253 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17253 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM . . . . 17253 1 2 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 17253 1 3 'R2 peptide' 'natural abundance' . . 1 $R2_peptide . . 2 . . mM . . . . 17253 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17253 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17253 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17253 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM . . . . 17253 2 2 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 17253 2 3 'R2 peptide' [U-15N] . . 1 $R2_peptide . . 1 . . mM . . . . 17253 2 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17253 2 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17253 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17253 _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 'ionic strength' 0.01 . M 17253 1 pH 4.1 . pH 17253 1 pressure 1 . atm 17253 1 temperature 278 . K 17253 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 17253 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17253 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17253 1 processing 17253 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17253 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17253 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17253 2 'data analysis' 17253 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 17253 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17253 _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 17253 _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 DRX . 600 . . . 17253 1 2 spectrometer_2 Bruker Avance . 500 . . . 17253 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 17253 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17253 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17253 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17253 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17253 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17253 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 17253 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 5.002 internal direct 1.0 . . . . . . . . . 17253 1 N 15 'ammonium nitrate' nitrogen . . . . ppm 21.0 internal direct 1.0 . . . . . . . . . 17253 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 17253 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 17253 1 2 '2D 1H-1H NOESY' . . . 17253 1 3 '2D DQF-COSY' . . . 17253 1 4 '2D 1H-15N HSQC' . . . 17253 1 5 '3D 1H-15N NOESY' . . . 17253 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 VAL HA H 1 3.76 0.02 . 1 . . . . 1 VAL HA . 17253 1 2 . 1 1 1 1 VAL HB H 1 2.19 0.02 . 1 . . . . 1 VAL HB . 17253 1 3 . 1 1 1 1 VAL HG11 H 1 0.98 0.02 . 2 . . . . 1 VAL MG1 . 17253 1 4 . 1 1 1 1 VAL HG12 H 1 0.98 0.02 . 2 . . . . 1 VAL MG1 . 17253 1 5 . 1 1 1 1 VAL HG13 H 1 0.98 0.02 . 2 . . . . 1 VAL MG1 . 17253 1 6 . 1 1 1 1 VAL HG21 H 1 0.98 0.02 . 2 . . . . 1 VAL MG2 . 17253 1 7 . 1 1 1 1 VAL HG22 H 1 0.98 0.02 . 2 . . . . 1 VAL MG2 . 17253 1 8 . 1 1 1 1 VAL HG23 H 1 0.98 0.02 . 2 . . . . 1 VAL MG2 . 17253 1 9 . 1 1 2 2 PHE H H 1 8.82 0.02 . 1 . . . . 2 PHE H . 17253 1 10 . 1 1 2 2 PHE HA H 1 4.66 0.02 . 1 . . . . 2 PHE HA . 17253 1 11 . 1 1 2 2 PHE HB2 H 1 3.08 0.02 . 2 . . . . 2 PHE HB2 . 17253 1 12 . 1 1 2 2 PHE HB3 H 1 3.08 0.02 . 2 . . . . 2 PHE HB3 . 17253 1 13 . 1 1 2 2 PHE HD1 H 1 7.28 0.02 . 3 . . . . 2 PHE HD1 . 17253 1 14 . 1 1 2 2 PHE HD2 H 1 7.28 0.02 . 3 . . . . 2 PHE HD2 . 17253 1 15 . 1 1 2 2 PHE N N 15 125.5 0.2 . 1 . . . . 2 PHE N . 17253 1 16 . 1 1 3 3 ALA H H 1 8.40 0.02 . 1 . . . . 3 ALA H . 17253 1 17 . 1 1 3 3 ALA HA H 1 4.22 0.02 . 1 . . . . 3 ALA HA . 17253 1 18 . 1 1 3 3 ALA HB1 H 1 1.27 0.02 . 1 . . . . 3 ALA MB . 17253 1 19 . 1 1 3 3 ALA HB2 H 1 1.27 0.02 . 1 . . . . 3 ALA MB . 17253 1 20 . 1 1 3 3 ALA HB3 H 1 1.27 0.02 . 1 . . . . 3 ALA MB . 17253 1 21 . 1 1 3 3 ALA N N 15 127.6 0.2 . 1 . . . . 3 ALA N . 17253 1 22 . 1 1 4 4 GLU H H 1 8.24 0.02 . 1 . . . . 4 GLU H . 17253 1 23 . 1 1 4 4 GLU HA H 1 4.13 0.02 . 1 . . . . 4 GLU HA . 17253 1 24 . 1 1 4 4 GLU HB2 H 1 1.87 0.02 . 2 . . . . 4 GLU HB2 . 17253 1 25 . 1 1 4 4 GLU HB3 H 1 1.87 0.02 . 2 . . . . 4 GLU HB3 . 17253 1 26 . 1 1 4 4 GLU HG2 H 1 2.24 0.02 . 2 . . . . 4 GLU HG2 . 17253 1 27 . 1 1 4 4 GLU HG3 H 1 2.16 0.02 . 2 . . . . 4 GLU HG3 . 17253 1 28 . 1 1 4 4 GLU N N 15 120.4 0.2 . 1 . . . . 4 GLU N . 17253 1 29 . 1 1 5 5 PHE H H 1 8.40 0.02 . 1 . . . . 5 PHE H . 17253 1 30 . 1 1 5 5 PHE HA H 1 4.64 0.02 . 1 . . . . 5 PHE HA . 17253 1 31 . 1 1 5 5 PHE HB2 H 1 3.10 0.02 . 2 . . . . 5 PHE HB2 . 17253 1 32 . 1 1 5 5 PHE HB3 H 1 3.01 0.02 . 2 . . . . 5 PHE HB3 . 17253 1 33 . 1 1 5 5 PHE HD1 H 1 7.24 0.02 . 3 . . . . 5 PHE HD1 . 17253 1 34 . 1 1 5 5 PHE HD2 H 1 7.24 0.02 . 3 . . . . 5 PHE HD2 . 17253 1 35 . 1 1 5 5 PHE HE1 H 1 7.33 0.02 . 3 . . . . 5 PHE HE1 . 17253 1 36 . 1 1 5 5 PHE HE2 H 1 7.33 0.02 . 3 . . . . 5 PHE HE2 . 17253 1 37 . 1 1 5 5 PHE N N 15 121.7 0.2 . 1 . . . . 5 PHE N . 17253 1 38 . 1 1 6 6 LEU H H 1 8.21 0.02 . 1 . . . . 6 LEU H . 17253 1 39 . 1 1 6 6 LEU HA H 1 4.61 0.02 . 1 . . . . 6 LEU HA . 17253 1 40 . 1 1 6 6 LEU HB2 H 1 1.56 0.02 . 2 . . . . 6 LEU HB2 . 17253 1 41 . 1 1 6 6 LEU HB3 H 1 1.56 0.02 . 2 . . . . 6 LEU HB3 . 17253 1 42 . 1 1 6 6 LEU HD11 H 1 0.89 0.02 . 2 . . . . 6 LEU MD1 . 17253 1 43 . 1 1 6 6 LEU HD12 H 1 0.89 0.02 . 2 . . . . 6 LEU MD1 . 17253 1 44 . 1 1 6 6 LEU HD13 H 1 0.89 0.02 . 2 . . . . 6 LEU MD1 . 17253 1 45 . 1 1 6 6 LEU HD21 H 1 0.89 0.02 . 2 . . . . 6 LEU MD2 . 17253 1 46 . 1 1 6 6 LEU HD22 H 1 0.89 0.02 . 2 . . . . 6 LEU MD2 . 17253 1 47 . 1 1 6 6 LEU HD23 H 1 0.89 0.02 . 2 . . . . 6 LEU MD2 . 17253 1 48 . 1 1 6 6 LEU N N 15 126.5 0.2 . 1 . . . . 6 LEU N . 17253 1 49 . 1 1 7 7 PRO HA H 1 4.31 0.02 . 1 . . . . 7 PRO HA . 17253 1 50 . 1 1 7 7 PRO HB2 H 1 2.23 0.02 . 2 . . . . 7 PRO HB2 . 17253 1 51 . 1 1 7 7 PRO HB3 H 1 1.77 0.02 . 2 . . . . 7 PRO HB3 . 17253 1 52 . 1 1 7 7 PRO HD2 H 1 3.69 0.02 . 2 . . . . 7 PRO HD2 . 17253 1 53 . 1 1 7 7 PRO HD3 H 1 3.58 0.02 . 2 . . . . 7 PRO HD3 . 17253 1 54 . 1 1 7 7 PRO HG2 H 1 1.99 0.02 . 2 . . . . 7 PRO HG2 . 17253 1 55 . 1 1 7 7 PRO HG3 H 1 1.99 0.02 . 2 . . . . 7 PRO HG3 . 17253 1 56 . 1 1 8 8 LEU H H 1 8.36 0.02 . 1 . . . . 8 LEU H . 17253 1 57 . 1 1 8 8 LEU HA H 1 4.22 0.02 . 1 . . . . 8 LEU HA . 17253 1 58 . 1 1 8 8 LEU HB2 H 1 1.47 0.02 . 2 . . . . 8 LEU HB2 . 17253 1 59 . 1 1 8 8 LEU HB3 H 1 1.57 0.02 . 2 . . . . 8 LEU HB3 . 17253 1 60 . 1 1 8 8 LEU HD11 H 1 0.91 0.02 . 2 . . . . 8 LEU MD1 . 17253 1 61 . 1 1 8 8 LEU HD12 H 1 0.91 0.02 . 2 . . . . 8 LEU MD1 . 17253 1 62 . 1 1 8 8 LEU HD13 H 1 0.91 0.02 . 2 . . . . 8 LEU MD1 . 17253 1 63 . 1 1 8 8 LEU HD21 H 1 0.84 0.02 . 2 . . . . 8 LEU MD2 . 17253 1 64 . 1 1 8 8 LEU HD22 H 1 0.84 0.02 . 2 . . . . 8 LEU MD2 . 17253 1 65 . 1 1 8 8 LEU HD23 H 1 0.84 0.02 . 2 . . . . 8 LEU MD2 . 17253 1 66 . 1 1 8 8 LEU HG H 1 1.41 0.02 . 1 . . . . 8 LEU HG . 17253 1 67 . 1 1 8 8 LEU N N 15 121.8 0.2 . 1 . . . . 8 LEU N . 17253 1 68 . 1 1 9 9 PHE H H 1 8.26 0.02 . 1 . . . . 9 PHE H . 17253 1 69 . 1 1 9 9 PHE HA H 1 4.63 0.02 . 1 . . . . 9 PHE HA . 17253 1 70 . 1 1 9 9 PHE HB2 H 1 3.11 0.02 . 2 . . . . 9 PHE HB2 . 17253 1 71 . 1 1 9 9 PHE HB3 H 1 3.04 0.02 . 2 . . . . 9 PHE HB3 . 17253 1 72 . 1 1 9 9 PHE HD1 H 1 7.22 0.02 . 3 . . . . 9 PHE HD1 . 17253 1 73 . 1 1 9 9 PHE HD2 H 1 7.22 0.02 . 3 . . . . 9 PHE HD2 . 17253 1 74 . 1 1 9 9 PHE N N 15 120.4 0.2 . 1 . . . . 9 PHE N . 17253 1 75 . 1 1 10 10 SER H H 1 8.27 0.02 . 1 . . . . 10 SER H . 17253 1 76 . 1 1 10 10 SER HA H 1 4.38 0.02 . 1 . . . . 10 SER HA . 17253 1 77 . 1 1 10 10 SER HB2 H 1 3.86 0.02 . 2 . . . . 10 SER HB2 . 17253 1 78 . 1 1 10 10 SER HB3 H 1 3.76 0.02 . 2 . . . . 10 SER HB3 . 17253 1 79 . 1 1 10 10 SER N N 15 117.4 0.2 . 1 . . . . 10 SER N . 17253 1 80 . 1 1 11 11 LYS H H 1 8.45 0.02 . 1 . . . . 11 LYS H . 17253 1 81 . 1 1 11 11 LYS HA H 1 4.16 0.02 . 1 . . . . 11 LYS HA . 17253 1 82 . 1 1 11 11 LYS HB2 H 1 1.62 0.02 . 2 . . . . 11 LYS HB2 . 17253 1 83 . 1 1 11 11 LYS HB3 H 1 1.62 0.02 . 2 . . . . 11 LYS HB3 . 17253 1 84 . 1 1 11 11 LYS HD2 H 1 1.60 0.02 . 2 . . . . 11 LYS HD2 . 17253 1 85 . 1 1 11 11 LYS HD3 H 1 1.60 0.02 . 2 . . . . 11 LYS HD3 . 17253 1 86 . 1 1 11 11 LYS HE2 H 1 2.90 0.02 . 2 . . . . 11 LYS HE2 . 17253 1 87 . 1 1 11 11 LYS HE3 H 1 2.90 0.02 . 2 . . . . 11 LYS HE3 . 17253 1 88 . 1 1 11 11 LYS HG2 H 1 1.19 0.02 . 2 . . . . 11 LYS HG2 . 17253 1 89 . 1 1 11 11 LYS HG3 H 1 1.19 0.02 . 2 . . . . 11 LYS HG3 . 17253 1 90 . 1 1 11 11 LYS N N 15 123.7 0.2 . 1 . . . . 11 LYS N . 17253 1 91 . 1 1 12 12 PHE H H 1 8.27 0.02 . 1 . . . . 12 PHE H . 17253 1 92 . 1 1 12 12 PHE HA H 1 4.63 0.02 . 1 . . . . 12 PHE HA . 17253 1 93 . 1 1 12 12 PHE HB2 H 1 3.23 0.02 . 2 . . . . 12 PHE HB2 . 17253 1 94 . 1 1 12 12 PHE HB3 H 1 2.96 0.02 . 2 . . . . 12 PHE HB3 . 17253 1 95 . 1 1 12 12 PHE HD1 H 1 7.26 0.02 . 3 . . . . 12 PHE HD1 . 17253 1 96 . 1 1 12 12 PHE HD2 H 1 7.26 0.02 . 3 . . . . 12 PHE HD2 . 17253 1 97 . 1 1 12 12 PHE HE1 H 1 7.37 0.02 . 3 . . . . 12 PHE HE1 . 17253 1 98 . 1 1 12 12 PHE HE2 H 1 7.37 0.02 . 3 . . . . 12 PHE HE2 . 17253 1 99 . 1 1 12 12 PHE N N 15 120.1 0.2 . 1 . . . . 12 PHE N . 17253 1 100 . 1 1 13 13 GLY H H 1 8.31 0.02 . 1 . . . . 13 GLY H . 17253 1 101 . 1 1 13 13 GLY HA2 H 1 3.98 0.02 . 2 . . . . 13 GLY HA2 . 17253 1 102 . 1 1 13 13 GLY HA3 H 1 3.85 0.02 . 2 . . . . 13 GLY HA3 . 17253 1 103 . 1 1 13 13 GLY N N 15 110.4 0.2 . 1 . . . . 13 GLY N . 17253 1 104 . 1 1 14 14 SER H H 1 8.28 0.02 . 1 . . . . 14 SER H . 17253 1 105 . 1 1 14 14 SER HA H 1 4.44 0.02 . 1 . . . . 14 SER HA . 17253 1 106 . 1 1 14 14 SER HB2 H 1 3.98 0.02 . 2 . . . . 14 SER HB2 . 17253 1 107 . 1 1 14 14 SER HB3 H 1 3.86 0.02 . 2 . . . . 14 SER HB3 . 17253 1 108 . 1 1 14 14 SER N N 15 115.9 0.2 . 1 . . . . 14 SER N . 17253 1 109 . 1 1 15 15 ARG H H 1 8.54 0.02 . 1 . . . . 15 ARG H . 17253 1 110 . 1 1 15 15 ARG HA H 1 4.32 0.02 . 1 . . . . 15 ARG HA . 17253 1 111 . 1 1 15 15 ARG HB2 H 1 1.86 0.02 . 2 . . . . 15 ARG HB2 . 17253 1 112 . 1 1 15 15 ARG HB3 H 1 1.75 0.02 . 2 . . . . 15 ARG HB3 . 17253 1 113 . 1 1 15 15 ARG HD2 H 1 3.88 0.02 . 2 . . . . 15 ARG HD2 . 17253 1 114 . 1 1 15 15 ARG HD3 H 1 3.16 0.02 . 2 . . . . 15 ARG HD3 . 17253 1 115 . 1 1 15 15 ARG HG2 H 1 1.61 0.02 . 2 . . . . 15 ARG HG2 . 17253 1 116 . 1 1 15 15 ARG HG3 H 1 1.61 0.02 . 2 . . . . 15 ARG HG3 . 17253 1 117 . 1 1 15 15 ARG N N 15 123.2 0.2 . 1 . . . . 15 ARG N . 17253 1 118 . 1 1 16 16 LEU H H 1 8.21 0.02 . 1 . . . . 16 LEU H . 17253 1 119 . 1 1 16 16 LEU HA H 1 4.26 0.02 . 1 . . . . 16 LEU HA . 17253 1 120 . 1 1 16 16 LEU HB2 H 1 1.56 0.02 . 2 . . . . 16 LEU HB2 . 17253 1 121 . 1 1 16 16 LEU HB3 H 1 1.43 0.02 . 2 . . . . 16 LEU HB3 . 17253 1 122 . 1 1 16 16 LEU HD11 H 1 0.85 0.02 . 2 . . . . 16 LEU MD1 . 17253 1 123 . 1 1 16 16 LEU HD12 H 1 0.85 0.02 . 2 . . . . 16 LEU MD1 . 17253 1 124 . 1 1 16 16 LEU HD13 H 1 0.85 0.02 . 2 . . . . 16 LEU MD1 . 17253 1 125 . 1 1 16 16 LEU HD21 H 1 0.85 0.02 . 2 . . . . 16 LEU MD2 . 17253 1 126 . 1 1 16 16 LEU HD22 H 1 0.85 0.02 . 2 . . . . 16 LEU MD2 . 17253 1 127 . 1 1 16 16 LEU HD23 H 1 0.85 0.02 . 2 . . . . 16 LEU MD2 . 17253 1 128 . 1 1 16 16 LEU N N 15 122.5 0.2 . 1 . . . . 16 LEU N . 17253 1 129 . 1 1 17 17 HIS H H 1 8.63 0.02 . 1 . . . . 17 HIS H . 17253 1 130 . 1 1 17 17 HIS HA H 1 4.71 0.02 . 1 . . . . 17 HIS HA . 17253 1 131 . 1 1 17 17 HIS HB2 H 1 3.22 0.02 . 2 . . . . 17 HIS HB2 . 17253 1 132 . 1 1 17 17 HIS HB3 H 1 3.11 0.02 . 2 . . . . 17 HIS HB3 . 17253 1 133 . 1 1 17 17 HIS HD2 H 1 7.24 0.02 . 1 . . . . 17 HIS HD2 . 17253 1 134 . 1 1 17 17 HIS HE1 H 1 8.57 0.02 . 1 . . . . 17 HIS HE1 . 17253 1 135 . 1 1 17 17 HIS N N 15 119.7 0.2 . 1 . . . . 17 HIS N . 17253 1 136 . 1 1 18 18 ILE H H 1 8.30 0.02 . 1 . . . . 18 ILE H . 17253 1 137 . 1 1 18 18 ILE HA H 1 4.12 0.02 . 1 . . . . 18 ILE HA . 17253 1 138 . 1 1 18 18 ILE HB H 1 1.82 0.02 . 1 . . . . 18 ILE HB . 17253 1 139 . 1 1 18 18 ILE HG12 H 1 1.43 0.02 . 2 . . . . 18 ILE HG12 . 17253 1 140 . 1 1 18 18 ILE HG13 H 1 1.15 0.02 . 2 . . . . 18 ILE HG13 . 17253 1 141 . 1 1 18 18 ILE HG21 H 1 0.88 0.02 . 1 . . . . 18 ILE MG . 17253 1 142 . 1 1 18 18 ILE HG22 H 1 0.88 0.02 . 1 . . . . 18 ILE MG . 17253 1 143 . 1 1 18 18 ILE HG23 H 1 0.88 0.02 . 1 . . . . 18 ILE MG . 17253 1 144 . 1 1 18 18 ILE N N 15 123.3 0.2 . 1 . . . . 18 ILE N . 17253 1 145 . 1 1 19 19 LEU H H 1 8.54 0.02 . 1 . . . . 19 LEU H . 17253 1 146 . 1 1 19 19 LEU HA H 1 4.38 0.02 . 1 . . . . 19 LEU HA . 17253 1 147 . 1 1 19 19 LEU HB2 H 1 1.62 0.02 . 2 . . . . 19 LEU HB2 . 17253 1 148 . 1 1 19 19 LEU HB3 H 1 1.62 0.02 . 2 . . . . 19 LEU HB3 . 17253 1 149 . 1 1 19 19 LEU HD11 H 1 0.88 0.02 . 2 . . . . 19 LEU MD1 . 17253 1 150 . 1 1 19 19 LEU HD12 H 1 0.88 0.02 . 2 . . . . 19 LEU MD1 . 17253 1 151 . 1 1 19 19 LEU HD13 H 1 0.88 0.02 . 2 . . . . 19 LEU MD1 . 17253 1 152 . 1 1 19 19 LEU HD21 H 1 0.88 0.02 . 2 . . . . 19 LEU MD2 . 17253 1 153 . 1 1 19 19 LEU HD22 H 1 0.88 0.02 . 2 . . . . 19 LEU MD2 . 17253 1 154 . 1 1 19 19 LEU HD23 H 1 0.88 0.02 . 2 . . . . 19 LEU MD2 . 17253 1 155 . 1 1 19 19 LEU N N 15 127.9 0.2 . 1 . . . . 19 LEU N . 17253 1 156 . 1 1 20 20 LYS H H 1 8.02 0.02 . 1 . . . . 20 LYS H . 17253 1 157 . 1 1 20 20 LYS HA H 1 4.15 0.02 . 1 . . . . 20 LYS HA . 17253 1 158 . 1 1 20 20 LYS HB2 H 1 1.80 0.02 . 2 . . . . 20 LYS HB2 . 17253 1 159 . 1 1 20 20 LYS HB3 H 1 1.72 0.02 . 2 . . . . 20 LYS HB3 . 17253 1 160 . 1 1 20 20 LYS HD2 H 1 1.62 0.02 . 2 . . . . 20 LYS HD2 . 17253 1 161 . 1 1 20 20 LYS HD3 H 1 1.62 0.02 . 2 . . . . 20 LYS HD3 . 17253 1 162 . 1 1 20 20 LYS HE2 H 1 2.97 0.02 . 2 . . . . 20 LYS HE2 . 17253 1 163 . 1 1 20 20 LYS HE3 H 1 2.97 0.02 . 2 . . . . 20 LYS HE3 . 17253 1 164 . 1 1 20 20 LYS HG2 H 1 1.38 0.02 . 2 . . . . 20 LYS HG2 . 17253 1 165 . 1 1 20 20 LYS HG3 H 1 1.38 0.02 . 2 . . . . 20 LYS HG3 . 17253 1 166 . 1 1 20 20 LYS N N 15 127.4 0.2 . 1 . . . . 20 LYS N . 17253 1 stop_ save_