data_19864 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19864 _Entry.Title ; H, N, Halpha, Calpha and Cbeta assignments of R1 peptide at pH 5 and 313 K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-18 _Entry.Accession_date 2014-03-18 _Entry.Last_release_date 2014-03-18 _Entry.Original_release_date 2014-03-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 'NMR assignment of malarial invasion-inhibitory peptide R1' _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 Geqing Wang . . . . 19864 2 Christopher MacRaild . A. . . 19864 3 Biswaranjan Mohanty . . . . 19864 4 Mehdi Mobli . . . . 19864 5 Raymond Norton . S. . . 19864 6 Martin Scanlon . J. . . 19864 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Monash Institute of Pharmaceutical Science' . 19864 2 . 'Center for Advanced Imaging, University of Queensland' . 19864 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19864 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 65 19864 '15N chemical shifts' 18 19864 '1H chemical shifts' 137 19864 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 . . 2019-07-12 . original BMRB . 19864 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19864 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25343578 _Citation.Full_citation . _Citation.Title ; Molecular insights into the interaction between Plasmodium falciparum apical membrane antigen 1 and an invasion-inhibitory peptide ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 9 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1932-6203 _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 e109674 _Citation.Page_last e109674 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Geqing Wang . . . . 19864 1 2 Christopher MacRaild . A. . . 19864 1 3 Biswaranjan Mohanty . . . . 19864 1 4 Mehdi Mobli . . . . 19864 1 5 Sheena McGowen . . . . 19864 1 6 Nathan Cowieson . . . . 19864 1 7 Robin Anders . F. . . 19864 1 8 Jamie Simpson . S. . . 19864 1 9 Raymond Norton . S. . . 19864 1 10 Martin Scanlon . J. . . 19864 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19864 _Assembly.ID 1 _Assembly.Name 'R1 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 'R1 peptide' 1 $R1_peptide A . yes native no no . . . 19864 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_R1_peptide _Entity.Sf_category entity _Entity.Sf_framecode R1_peptide _Entity.Entry_ID 19864 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name R1_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 ; VFAEFLPLFSKFGSRMHILK ; _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 . 19864 1 2 . PHE . 19864 1 3 . ALA . 19864 1 4 . GLU . 19864 1 5 . PHE . 19864 1 6 . LEU . 19864 1 7 . PRO . 19864 1 8 . LEU . 19864 1 9 . PHE . 19864 1 10 . SER . 19864 1 11 . LYS . 19864 1 12 . PHE . 19864 1 13 . GLY . 19864 1 14 . SER . 19864 1 15 . ARG . 19864 1 16 . MET . 19864 1 17 . HIS . 19864 1 18 . ILE . 19864 1 19 . LEU . 19864 1 20 . LYS . 19864 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 19864 1 . PHE 2 2 19864 1 . ALA 3 3 19864 1 . GLU 4 4 19864 1 . PHE 5 5 19864 1 . LEU 6 6 19864 1 . PRO 7 7 19864 1 . LEU 8 8 19864 1 . PHE 9 9 19864 1 . SER 10 10 19864 1 . LYS 11 11 19864 1 . PHE 12 12 19864 1 . GLY 13 13 19864 1 . SER 14 14 19864 1 . ARG 15 15 19864 1 . MET 16 16 19864 1 . HIS 17 17 19864 1 . ILE 18 18 19864 1 . LEU 19 19 19864 1 . LYS 20 20 19864 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 19864 _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 $R1_peptide . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 19864 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 19864 _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 $R1_peptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET32a . . . 19864 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19864 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM sodium phosphate pH 5, 1 mM EDTA, 0.01% (w/v) sodium azide,0.2% (w/v)complete protease inhibitor cocktail (Roche)' _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 'R1 peptide' '[U-95% 13C, 90% 15N]' . . 1 $R1_peptide . . 0.4 . . mM . . . . 19864 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19864 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 19864 1 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . '% (w/v)' . . . . 19864 1 5 'complete protease inhibitor cocktail (Roche)' 'natural abundance' . . . . . . 0.2 . . '% (w/v)' . . . . 19864 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 19864 _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' 20 . mM 19864 1 pH 5.0 . pH 19864 1 pressure 1 . atm 19864 1 temperature 313 . K 19864 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19864 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . http://cara.nmr.ch 19864 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19864 1 'data analysis' 19864 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19864 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUKER . . 19864 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19864 2 processing 19864 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 19864 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19864 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 19864 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 19864 1 2 spectrometer_2 Bruker Avance . 600 . . . 19864 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 19864 _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 . . . . . . . . . . . . . . . . . . . . . 19864 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19864 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19864 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19864 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19864 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_Linear_analysis_of_chemical_shifts _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode Linear_analysis_of_chemical_shifts _Chem_shift_reference.Entry_ID 19864 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 19864 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 19864 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 19864 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 19864 _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 $Linear_analysis_of_chemical_shifts _Assigned_chem_shift_list.Chem_shift_1H_err 0.025 _Assigned_chem_shift_list.Chem_shift_13C_err 0.4 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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' . . . 19864 1 2 '2D 1H-13C HSQC' . . . 19864 1 3 '3D HNCACB' . . . 19864 1 4 '3D CBCA(CO)NH' . . . 19864 1 5 '3D HBHA(CO)NH' . . . 19864 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.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 1 1 VAL HA H 1 3.893 0.025 . . . . . . . 1 V HA . 19864 1 2 . 1 1 1 1 VAL HB H 1 2.298 0.025 . . . . . . . 1 V HB . 19864 1 3 . 1 1 1 1 VAL HG11 H 1 1.091 0.025 . . . . . . . 1 V QG1 . 19864 1 4 . 1 1 1 1 VAL HG12 H 1 1.091 0.025 . . . . . . . 1 V QG1 . 19864 1 5 . 1 1 1 1 VAL HG13 H 1 1.091 0.025 . . . . . . . 1 V QG1 . 19864 1 6 . 1 1 1 1 VAL HG21 H 1 1.102 0.025 . . . . . . . 1 V QG2 . 19864 1 7 . 1 1 1 1 VAL HG22 H 1 1.102 0.025 . . . . . . . 1 V QG2 . 19864 1 8 . 1 1 1 1 VAL HG23 H 1 1.102 0.025 . . . . . . . 1 V QG2 . 19864 1 9 . 1 1 1 1 VAL CA C 13 61.293 0.4 . . . . . . . 1 V CA . 19864 1 10 . 1 1 1 1 VAL CB C 13 32.775 0.4 . . . . . . . 1 V CB . 19864 1 11 . 1 1 1 1 VAL CG1 C 13 19.622 0.4 . . . . . . . 1 V CG1 . 19864 1 12 . 1 1 1 1 VAL CG2 C 13 20.203 0.4 . . . . . . . 1 V CG2 . 19864 1 13 . 1 1 2 2 PHE H H 1 8.643 0.025 . . . . . . . 2 F H . 19864 1 14 . 1 1 2 2 PHE HA H 1 4.782 0.025 . . . . . . . 2 F HA . 19864 1 15 . 1 1 2 2 PHE HB2 H 1 3.143 0.025 . . . . . . . 2 F HB2 . 19864 1 16 . 1 1 2 2 PHE HB3 H 1 3.234 0.025 . . . . . . . 2 F HB3 . 19864 1 17 . 1 1 2 2 PHE CA C 13 58.197 0.4 . . . . . . . 2 F CA . 19864 1 18 . 1 1 2 2 PHE CB C 13 39.601 0.4 . . . . . . . 2 F CB . 19864 1 19 . 1 1 2 2 PHE N N 15 123.120 0.4 . . . . . . . 2 F N . 19864 1 20 . 1 1 3 3 ALA H H 1 8.236 0.025 . . . . . . . 3 A H . 19864 1 21 . 1 1 3 3 ALA HA H 1 4.333 0.025 . . . . . . . 3 A HA . 19864 1 22 . 1 1 3 3 ALA HB1 H 1 1.372 0.025 . . . . . . . 3 A HB . 19864 1 23 . 1 1 3 3 ALA HB2 H 1 1.372 0.025 . . . . . . . 3 A HB . 19864 1 24 . 1 1 3 3 ALA HB3 H 1 1.372 0.025 . . . . . . . 3 A HB . 19864 1 25 . 1 1 3 3 ALA CA C 13 52.306 0.4 . . . . . . . 3 A CA . 19864 1 26 . 1 1 3 3 ALA CB C 13 19.518 0.4 . . . . . . . 3 A CB . 19864 1 27 . 1 1 3 3 ALA N N 15 124.892 0.4 . . . . . . . 3 A N . 19864 1 28 . 1 1 4 4 GLU H H 1 8.018 0.025 . . . . . . . 4 E H . 19864 1 29 . 1 1 4 4 GLU HA H 1 4.290 0.025 . . . . . . . 4 E HA . 19864 1 30 . 1 1 4 4 GLU HB2 H 1 2.016 0.025 . . . . . . . 4 E HB2 . 19864 1 31 . 1 1 4 4 GLU HB3 H 1 1.959 0.025 . . . . . . . 4 E HB3 . 19864 1 32 . 1 1 4 4 GLU HG2 H 1 2.330 0.025 . . . . . . . 4 E HG2 . 19864 1 33 . 1 1 4 4 GLU HG3 H 1 2.359 0.025 . . . . . . . 4 E HG3 . 19864 1 34 . 1 1 4 4 GLU CA C 13 56.295 0.4 . . . . . . . 4 E CA . 19864 1 35 . 1 1 4 4 GLU CB C 13 29.374 0.4 . . . . . . . 4 E CB . 19864 1 36 . 1 1 4 4 GLU CG C 13 33.477 0.4 . . . . . . . 4 E CG . 19864 1 37 . 1 1 4 4 GLU N N 15 117.443 0.4 . . . . . . . 4 E N . 19864 1 38 . 1 1 5 5 PHE H H 1 8.164 0.025 . . . . . . . 5 F H . 19864 1 39 . 1 1 5 5 PHE HA H 1 4.748 0.025 . . . . . . . 5 F HA . 19864 1 40 . 1 1 5 5 PHE HB2 H 1 3.110 0.025 . . . . . . . 5 F HB2 . 19864 1 41 . 1 1 5 5 PHE HB3 H 1 3.288 0.025 . . . . . . . 5 F HB3 . 19864 1 42 . 1 1 5 5 PHE CA C 13 57.413 0.4 . . . . . . . 5 F CA . 19864 1 43 . 1 1 5 5 PHE CB C 13 39.564 0.4 . . . . . . . 5 F CB . 19864 1 44 . 1 1 5 5 PHE N N 15 118.933 0.4 . . . . . . . 5 F N . 19864 1 45 . 1 1 6 6 LEU H H 1 7.995 0.025 . . . . . . . 6 L H . 19864 1 46 . 1 1 6 6 LEU HA H 1 4.678 0.025 . . . . . . . 6 L HA . 19864 1 47 . 1 1 6 6 LEU HB2 H 1 1.645 0.025 . . . . . . . 6 L QB . 19864 1 48 . 1 1 6 6 LEU HB3 H 1 1.645 0.025 . . . . . . . 6 L QB . 19864 1 49 . 1 1 6 6 LEU HG H 1 1.712 0.025 . . . . . . . 6 L HG . 19864 1 50 . 1 1 6 6 LEU HD11 H 1 1.012 0.025 . . . . . . . 6 L QQD . 19864 1 51 . 1 1 6 6 LEU HD12 H 1 1.012 0.025 . . . . . . . 6 L QQD . 19864 1 52 . 1 1 6 6 LEU HD13 H 1 1.012 0.025 . . . . . . . 6 L QQD . 19864 1 53 . 1 1 6 6 LEU HD21 H 1 1.012 0.025 . . . . . . . 6 L QQD . 19864 1 54 . 1 1 6 6 LEU HD22 H 1 1.012 0.025 . . . . . . . 6 L QQD . 19864 1 55 . 1 1 6 6 LEU HD23 H 1 1.012 0.025 . . . . . . . 6 L QQD . 19864 1 56 . 1 1 6 6 LEU CA C 13 53.126 0.4 . . . . . . . 6 L CA . 19864 1 57 . 1 1 6 6 LEU CB C 13 42.259 0.4 . . . . . . . 6 L CB . 19864 1 58 . 1 1 6 6 LEU CG C 13 27.257 0.4 . . . . . . . 6 L CG . 19864 1 59 . 1 1 6 6 LEU CD2 C 13 24.912 0.4 . . . . . . . 6 L CD2 . 19864 1 60 . 1 1 6 6 LEU N N 15 123.482 0.4 . . . . . . . 6 L N . 19864 1 61 . 1 1 7 7 PRO HA H 1 4.426 0.025 . . . . . . . 7 P HA . 19864 1 62 . 1 1 7 7 PRO HB2 H 1 2.317 0.025 . . . . . . . 7 P HB2 . 19864 1 63 . 1 1 7 7 PRO HB3 H 1 1.886 0.025 . . . . . . . 7 P HB3 . 19864 1 64 . 1 1 7 7 PRO HG2 H 1 2.080 0.025 . . . . . . . 7 P QG . 19864 1 65 . 1 1 7 7 PRO HG3 H 1 2.080 0.025 . . . . . . . 7 P QG . 19864 1 66 . 1 1 7 7 PRO HD2 H 1 3.661 0.025 . . . . . . . 7 P HD2 . 19864 1 67 . 1 1 7 7 PRO HD3 H 1 3.791 0.025 . . . . . . . 7 P HD3 . 19864 1 68 . 1 1 7 7 PRO CA C 13 63.226 0.4 . . . . . . . 7 P CA . 19864 1 69 . 1 1 7 7 PRO CB C 13 31.768 0.4 . . . . . . . 7 P CB . 19864 1 70 . 1 1 7 7 PRO CG C 13 27.380 0.4 . . . . . . . 7 P CG . 19864 1 71 . 1 1 7 7 PRO CD C 13 50.504 0.4 . . . . . . . 7 P CD . 19864 1 72 . 1 1 8 8 LEU H H 1 8.071 0.025 . . . . . . . 8 L H . 19864 1 73 . 1 1 8 8 LEU HA H 1 4.298 0.025 . . . . . . . 8 L HA . 19864 1 74 . 1 1 8 8 LEU HB3 H 1 1.528 0.025 . . . . . . . 8 L HB3 . 19864 1 75 . 1 1 8 8 LEU HG H 1 1.654 0.025 . . . . . . . 8 L HG . 19864 1 76 . 1 1 8 8 LEU HD11 H 1 0.999 0.025 . . . . . . . 8 L QD1 . 19864 1 77 . 1 1 8 8 LEU HD12 H 1 0.999 0.025 . . . . . . . 8 L QD1 . 19864 1 78 . 1 1 8 8 LEU HD13 H 1 0.999 0.025 . . . . . . . 8 L QD1 . 19864 1 79 . 1 1 8 8 LEU HD21 H 1 0.933 0.025 . . . . . . . 8 L QD2 . 19864 1 80 . 1 1 8 8 LEU HD22 H 1 0.933 0.025 . . . . . . . 8 L QD2 . 19864 1 81 . 1 1 8 8 LEU HD23 H 1 0.933 0.025 . . . . . . . 8 L QD2 . 19864 1 82 . 1 1 8 8 LEU CA C 13 55.838 0.4 . . . . . . . 8 L CA . 19864 1 83 . 1 1 8 8 LEU CB C 13 42.285 0.4 . . . . . . . 8 L CB . 19864 1 84 . 1 1 8 8 LEU CG C 13 26.926 0.4 . . . . . . . 8 L CG . 19864 1 85 . 1 1 8 8 LEU CD1 C 13 23.475 0.4 . . . . . . . 8 L CD1 . 19864 1 86 . 1 1 8 8 LEU CD2 C 13 24.158 0.4 . . . . . . . 8 L CD2 . 19864 1 87 . 1 1 8 8 LEU N N 15 119.100 0.4 . . . . . . . 8 L N . 19864 1 88 . 1 1 9 9 PHE H H 1 8.034 0.025 . . . . . . . 9 F H . 19864 1 89 . 1 1 9 9 PHE HA H 1 4.718 0.025 . . . . . . . 9 F HA . 19864 1 90 . 1 1 9 9 PHE HB2 H 1 3.202 0.025 . . . . . . . 9 F QB . 19864 1 91 . 1 1 9 9 PHE HB3 H 1 3.202 0.025 . . . . . . . 9 F QB . 19864 1 92 . 1 1 9 9 PHE CA C 13 57.915 0.4 . . . . . . . 9 F CA . 19864 1 93 . 1 1 9 9 PHE CB C 13 39.487 0.4 . . . . . . . 9 F CB . 19864 1 94 . 1 1 9 9 PHE N N 15 117.650 0.4 . . . . . . . 9 F N . 19864 1 95 . 1 1 10 10 SER H H 1 8.086 0.025 . . . . . . . 10 S H . 19864 1 96 . 1 1 10 10 SER HA H 1 4.492 0.025 . . . . . . . 10 S HA . 19864 1 97 . 1 1 10 10 SER HB2 H 1 3.893 0.025 . . . . . . . 10 S QB . 19864 1 98 . 1 1 10 10 SER HB3 H 1 3.893 0.025 . . . . . . . 10 S QB . 19864 1 99 . 1 1 10 10 SER CA C 13 58.401 0.4 . . . . . . . 10 S CA . 19864 1 100 . 1 1 10 10 SER CB C 13 63.925 0.4 . . . . . . . 10 S CB . 19864 1 101 . 1 1 10 10 SER N N 15 114.580 0.4 . . . . . . . 10 S N . 19864 1 102 . 1 1 11 11 LYS H H 1 8.170 0.025 . . . . . . . 11 K H . 19864 1 103 . 1 1 11 11 LYS HA H 1 4.303 0.025 . . . . . . . 11 K HA . 19864 1 104 . 1 1 11 11 LYS HB2 H 1 1.722 0.025 . . . . . . . 11 K QB . 19864 1 105 . 1 1 11 11 LYS HB3 H 1 1.722 0.025 . . . . . . . 11 K QB . 19864 1 106 . 1 1 11 11 LYS HG2 H 1 1.313 0.025 . . . . . . . 11 K QG . 19864 1 107 . 1 1 11 11 LYS HG3 H 1 1.313 0.025 . . . . . . . 11 K QG . 19864 1 108 . 1 1 11 11 LYS HD2 H 1 1.700 0.025 . . . . . . . 11 K QD . 19864 1 109 . 1 1 11 11 LYS HD3 H 1 1.700 0.025 . . . . . . . 11 K QD . 19864 1 110 . 1 1 11 11 LYS HE2 H 1 3.021 0.025 . . . . . . . 11 K QE . 19864 1 111 . 1 1 11 11 LYS HE3 H 1 3.021 0.025 . . . . . . . 11 K QE . 19864 1 112 . 1 1 11 11 LYS CA C 13 56.988 0.4 . . . . . . . 11 K CA . 19864 1 113 . 1 1 11 11 LYS CB C 13 32.723 0.4 . . . . . . . 11 K CB . 19864 1 114 . 1 1 11 11 LYS CG C 13 24.800 0.4 . . . . . . . 11 K CG . 19864 1 115 . 1 1 11 11 LYS CD C 13 29.162 0.4 . . . . . . . 11 K CD . 19864 1 116 . 1 1 11 11 LYS CE C 13 42.236 0.4 . . . . . . . 11 K CE . 19864 1 117 . 1 1 11 11 LYS N N 15 120.879 0.4 . . . . . . . 11 K N . 19864 1 118 . 1 1 12 12 PHE H H 1 8.098 0.025 . . . . . . . 12 F H . 19864 1 119 . 1 1 12 12 PHE HA H 1 4.738 0.025 . . . . . . . 12 F HA . 19864 1 120 . 1 1 12 12 PHE HB2 H 1 3.310 0.025 . . . . . . . 12 F HB2 . 19864 1 121 . 1 1 12 12 PHE HB3 H 1 3.064 0.025 . . . . . . . 12 F HB3 . 19864 1 122 . 1 1 12 12 PHE CA C 13 58.083 0.4 . . . . . . . 12 F CA . 19864 1 123 . 1 1 12 12 PHE CB C 13 39.650 0.4 . . . . . . . 12 F CB . 19864 1 124 . 1 1 12 12 PHE N N 15 117.580 0.4 . . . . . . . 12 F N . 19864 1 125 . 1 1 13 13 GLY H H 1 8.203 0.025 . . . . . . . 13 G H . 19864 1 126 . 1 1 13 13 GLY HA2 H 1 4.073 0.025 . . . . . . . 13 G HA2 . 19864 1 127 . 1 1 13 13 GLY HA3 H 1 4.006 0.025 . . . . . . . 13 G HA3 . 19864 1 128 . 1 1 13 13 GLY CA C 13 45.556 0.4 . . . . . . . 13 G CA . 19864 1 129 . 1 1 13 13 GLY N N 15 107.972 0.4 . . . . . . . 13 G N . 19864 1 130 . 1 1 14 14 SER H H 1 8.178 0.025 . . . . . . . 14 S H . 19864 1 131 . 1 1 14 14 SER HA H 1 4.538 0.025 . . . . . . . 14 S HA . 19864 1 132 . 1 1 14 14 SER HB2 H 1 3.972 0.025 . . . . . . . 14 S QB . 19864 1 133 . 1 1 14 14 SER HB3 H 1 3.972 0.025 . . . . . . . 14 S QB . 19864 1 134 . 1 1 14 14 SER CA C 13 58.589 0.4 . . . . . . . 14 S CA . 19864 1 135 . 1 1 14 14 SER CB C 13 63.939 0.4 . . . . . . . 14 S CB . 19864 1 136 . 1 1 14 14 SER N N 15 113.674 0.4 . . . . . . . 14 S N . 19864 1 137 . 1 1 15 15 ARG H H 1 8.351 0.025 . . . . . . . 15 R H . 19864 1 138 . 1 1 15 15 ARG HA H 1 4.444 0.025 . . . . . . . 15 R HA . 19864 1 139 . 1 1 15 15 ARG HB2 H 1 1.871 0.025 . . . . . . . 15 R HB2 . 19864 1 140 . 1 1 15 15 ARG HB3 H 1 1.979 0.025 . . . . . . . 15 R HB3 . 19864 1 141 . 1 1 15 15 ARG HG2 H 1 1.736 0.025 . . . . . . . 15 R QG . 19864 1 142 . 1 1 15 15 ARG HG3 H 1 1.736 0.025 . . . . . . . 15 R QG . 19864 1 143 . 1 1 15 15 ARG HD2 H 1 3.285 0.025 . . . . . . . 15 R QD . 19864 1 144 . 1 1 15 15 ARG HD3 H 1 3.285 0.025 . . . . . . . 15 R QD . 19864 1 145 . 1 1 15 15 ARG CA C 13 56.586 0.4 . . . . . . . 15 R CA . 19864 1 146 . 1 1 15 15 ARG CB C 13 30.594 0.4 . . . . . . . 15 R CB . 19864 1 147 . 1 1 15 15 ARG CG C 13 27.354 0.4 . . . . . . . 15 R CG . 19864 1 148 . 1 1 15 15 ARG CD C 13 43.500 0.4 . . . . . . . 15 R CD . 19864 1 149 . 1 1 15 15 ARG N N 15 120.390 0.4 . . . . . . . 15 R N . 19864 1 150 . 1 1 16 16 MET H H 1 8.167 0.025 . . . . . . . 16 M H . 19864 1 151 . 1 1 16 16 MET HA H 1 4.482 0.025 . . . . . . . 16 M HA . 19864 1 152 . 1 1 16 16 MET HB2 H 1 2.059 0.025 . . . . . . . 16 M QB . 19864 1 153 . 1 1 16 16 MET HB3 H 1 2.059 0.025 . . . . . . . 16 M QB . 19864 1 154 . 1 1 16 16 MET HG2 H 1 2.625 0.025 . . . . . . . 16 M HG2 . 19864 1 155 . 1 1 16 16 MET HG3 H 1 2.567 0.025 . . . . . . . 16 M HG3 . 19864 1 156 . 1 1 16 16 MET HE1 H 1 2.167 0.025 . . . . . . . 16 M HE . 19864 1 157 . 1 1 16 16 MET HE2 H 1 2.167 0.025 . . . . . . . 16 M HE . 19864 1 158 . 1 1 16 16 MET HE3 H 1 2.167 0.025 . . . . . . . 16 M HE . 19864 1 159 . 1 1 16 16 MET CA C 13 55.737 0.4 . . . . . . . 16 M CA . 19864 1 160 . 1 1 16 16 MET CB C 13 33.071 0.4 . . . . . . . 16 M CB . 19864 1 161 . 1 1 16 16 MET CG C 13 31.940 0.4 . . . . . . . 16 M CG . 19864 1 162 . 1 1 16 16 MET CE C 13 17.005 0.4 . . . . . . . 16 M CE . 19864 1 163 . 1 1 16 16 MET N N 15 118.150 0.4 . . . . . . . 16 M N . 19864 1 164 . 1 1 17 17 HIS H H 1 8.481 0.025 . . . . . . . 17 H H . 19864 1 165 . 1 1 17 17 HIS HA H 1 4.833 0.025 . . . . . . . 17 H HA . 19864 1 166 . 1 1 17 17 HIS HB2 H 1 3.351 0.025 . . . . . . . 17 H HB2 . 19864 1 167 . 1 1 17 17 HIS HB3 H 1 3.240 0.025 . . . . . . . 17 H HB3 . 19864 1 168 . 1 1 17 17 HIS CA C 13 55.029 0.4 . . . . . . . 17 H CA . 19864 1 169 . 1 1 17 17 HIS CB C 13 28.887 0.4 . . . . . . . 17 H CB . 19864 1 170 . 1 1 17 17 HIS N N 15 117.838 0.4 . . . . . . . 17 H N . 19864 1 171 . 1 1 18 18 ILE H H 1 8.146 0.025 . . . . . . . 18 I H . 19864 1 172 . 1 1 18 18 ILE HA H 1 4.252 0.025 . . . . . . . 18 I HA . 19864 1 173 . 1 1 18 18 ILE HB H 1 1.927 0.025 . . . . . . . 18 I HB . 19864 1 174 . 1 1 18 18 ILE HG12 H 1 1.533 0.025 . . . . . . . 18 I HG12 . 19864 1 175 . 1 1 18 18 ILE HG13 H 1 1.247 0.025 . . . . . . . 18 I HG13 . 19864 1 176 . 1 1 18 18 ILE HG21 H 1 0.982 0.025 . . . . . . . 18 I QG2 . 19864 1 177 . 1 1 18 18 ILE HG22 H 1 0.982 0.025 . . . . . . . 18 I QG2 . 19864 1 178 . 1 1 18 18 ILE HG23 H 1 0.982 0.025 . . . . . . . 18 I QG2 . 19864 1 179 . 1 1 18 18 ILE HD11 H 1 0.945 0.025 . . . . . . . 18 I QD1 . 19864 1 180 . 1 1 18 18 ILE HD12 H 1 0.945 0.025 . . . . . . . 18 I QD1 . 19864 1 181 . 1 1 18 18 ILE HD13 H 1 0.945 0.025 . . . . . . . 18 I QD1 . 19864 1 182 . 1 1 18 18 ILE CA C 13 61.168 0.4 . . . . . . . 18 I CA . 19864 1 183 . 1 1 18 18 ILE CB C 13 38.835 0.4 . . . . . . . 18 I CB . 19864 1 184 . 1 1 18 18 ILE CG1 C 13 27.380 0.4 . . . . . . . 18 I CG1 . 19864 1 185 . 1 1 18 18 ILE CG2 C 13 17.629 0.4 . . . . . . . 18 I CG2 . 19864 1 186 . 1 1 18 18 ILE CD1 C 13 12.725 0.4 . . . . . . . 18 I CD1 . 19864 1 187 . 1 1 18 18 ILE N N 15 120.557 0.4 . . . . . . . 18 I N . 19864 1 188 . 1 1 19 19 LEU H H 1 8.320 0.025 . . . . . . . 19 L H . 19864 1 189 . 1 1 19 19 LEU HA H 1 4.495 0.025 . . . . . . . 19 L HA . 19864 1 190 . 1 1 19 19 LEU HB2 H 1 1.652 0.025 . . . . . . . 19 L HB2 . 19864 1 191 . 1 1 19 19 LEU HB3 H 1 1.716 0.025 . . . . . . . 19 L HB3 . 19864 1 192 . 1 1 19 19 LEU HG H 1 1.723 0.025 . . . . . . . 19 L HG . 19864 1 193 . 1 1 19 19 LEU HD11 H 1 0.956 0.025 . . . . . . . 19 L QD1 . 19864 1 194 . 1 1 19 19 LEU HD12 H 1 0.956 0.025 . . . . . . . 19 L QD1 . 19864 1 195 . 1 1 19 19 LEU HD13 H 1 0.956 0.025 . . . . . . . 19 L QD1 . 19864 1 196 . 1 1 19 19 LEU HD21 H 1 1.013 0.025 . . . . . . . 19 L QD2 . 19864 1 197 . 1 1 19 19 LEU HD22 H 1 1.013 0.025 . . . . . . . 19 L QD2 . 19864 1 198 . 1 1 19 19 LEU HD23 H 1 1.013 0.025 . . . . . . . 19 L QD2 . 19864 1 199 . 1 1 19 19 LEU CA C 13 55.379 0.4 . . . . . . . 19 L CA . 19864 1 200 . 1 1 19 19 LEU CB C 13 42.470 0.4 . . . . . . . 19 L CB . 19864 1 201 . 1 1 19 19 LEU CG C 13 26.891 0.4 . . . . . . . 19 L CG . 19864 1 202 . 1 1 19 19 LEU CD1 C 13 23.724 0.4 . . . . . . . 19 L CD1 . 19864 1 203 . 1 1 19 19 LEU CD2 C 13 24.514 0.4 . . . . . . . 19 L CD2 . 19864 1 204 . 1 1 19 19 LEU N N 15 125.212 0.4 . . . . . . . 19 L N . 19864 1 205 . 1 1 20 20 LYS H H 1 7.915 0.025 . . . . . . . 20 K H . 19864 1 206 . 1 1 20 20 LYS HA H 1 4.299 0.025 . . . . . . . 20 K HA . 19864 1 207 . 1 1 20 20 LYS HB2 H 1 1.823 0.025 . . . . . . . 20 K HB2 . 19864 1 208 . 1 1 20 20 LYS HB3 H 1 1.924 0.025 . . . . . . . 20 K HB3 . 19864 1 209 . 1 1 20 20 LYS HG2 H 1 1.493 0.025 . . . . . . . 20 K QG . 19864 1 210 . 1 1 20 20 LYS HG3 H 1 1.493 0.025 . . . . . . . 20 K QG . 19864 1 211 . 1 1 20 20 LYS HD2 H 1 1.777 0.025 . . . . . . . 20 K QD . 19864 1 212 . 1 1 20 20 LYS HD3 H 1 1.777 0.025 . . . . . . . 20 K QD . 19864 1 213 . 1 1 20 20 LYS HE2 H 1 3.090 0.025 . . . . . . . 20 K QE . 19864 1 214 . 1 1 20 20 LYS HE3 H 1 3.090 0.025 . . . . . . . 20 K QE . 19864 1 215 . 1 1 20 20 LYS CA C 13 57.435 0.4 . . . . . . . 20 K CA . 19864 1 216 . 1 1 20 20 LYS CB C 13 33.703 0.4 . . . . . . . 20 K CB . 19864 1 217 . 1 1 20 20 LYS CG C 13 24.616 0.4 . . . . . . . 20 K CG . 19864 1 218 . 1 1 20 20 LYS CD C 13 29.249 0.4 . . . . . . . 20 K CD . 19864 1 219 . 1 1 20 20 LYS CE C 13 42.190 0.4 . . . . . . . 20 K CE . 19864 1 220 . 1 1 20 20 LYS N N 15 124.287 0.4 . . . . . . . 20 K N . 19864 1 stop_ save_