data_15323 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15323 _Entry.Title ; Solution structure of Manduca sexta moricin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-06-21 _Entry.Accession_date 2007-06-21 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Yuxi Gong . . . 15323 2 Huaien Dai . . . 15323 3 Subrahmanyam Rayaprolu . . . 15323 4 Rudan Huang . . . 15323 5 Om Prakash . . . 15323 6 Haobo Jiang . . . 15323 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15323 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 15323 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15323 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 263 15323 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 . . 2008-07-03 2007-06-21 update BMRB 'complete entry citation' 15323 1 . . 2008-02-29 2007-06-21 original author 'original release' 15323 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JR8 'BMRB Entry Tracking System' 15323 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15323 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18265434 _Citation.Full_citation . _Citation.Title ; Solution structure, antibacterial activity, and expression profile of Manduca sexta moricin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Pept. Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 7 _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 855 _Citation.Page_last 863 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Huaien Dai . . . 15323 1 2 Subrahmanyam Rayaprolu . . . 15323 1 3 Yuxi Gong . . . 15323 1 4 Rudan Huang . . . 15323 1 5 Om Prakash . . . 15323 1 6 Haobo Jiang . . . 15323 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID moricin 15323 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15323 _Assembly.ID 1 _Assembly.Name moricin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 4538 _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 moricin 1 $moricin A . yes native no no . . . 15323 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_moricin _Entity.Sf_category entity _Entity.Sf_framecode moricin _Entity.Entry_ID 15323 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name moricin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GKIPVKAIKQAGKVIGKGLR AINIAGTTHDVVSFFRPKKK KH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state '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 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2JR8 . "Solution Structure Of Manduca Sexta Moricin" . . . . . 100.00 42 100.00 100.00 4.14e-19 . . . . 15323 1 no EMBL CAL25126 . "dVC-AP1 [Manduca sexta]" . . . . . 64.29 133 100.00 100.00 1.77e-10 . . . . 15323 1 no GB AAO74637 . "antimicrobial peptide moricin [Manduca sexta]" . . . . . 100.00 67 100.00 100.00 1.25e-19 . . . . 15323 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 15323 1 2 . LYS . 15323 1 3 . ILE . 15323 1 4 . PRO . 15323 1 5 . VAL . 15323 1 6 . LYS . 15323 1 7 . ALA . 15323 1 8 . ILE . 15323 1 9 . LYS . 15323 1 10 . GLN . 15323 1 11 . ALA . 15323 1 12 . GLY . 15323 1 13 . LYS . 15323 1 14 . VAL . 15323 1 15 . ILE . 15323 1 16 . GLY . 15323 1 17 . LYS . 15323 1 18 . GLY . 15323 1 19 . LEU . 15323 1 20 . ARG . 15323 1 21 . ALA . 15323 1 22 . ILE . 15323 1 23 . ASN . 15323 1 24 . ILE . 15323 1 25 . ALA . 15323 1 26 . GLY . 15323 1 27 . THR . 15323 1 28 . THR . 15323 1 29 . HIS . 15323 1 30 . ASP . 15323 1 31 . VAL . 15323 1 32 . VAL . 15323 1 33 . SER . 15323 1 34 . PHE . 15323 1 35 . PHE . 15323 1 36 . ARG . 15323 1 37 . PRO . 15323 1 38 . LYS . 15323 1 39 . LYS . 15323 1 40 . LYS . 15323 1 41 . LYS . 15323 1 42 . HIS . 15323 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 . GLY 1 1 15323 1 . LYS 2 2 15323 1 . ILE 3 3 15323 1 . PRO 4 4 15323 1 . VAL 5 5 15323 1 . LYS 6 6 15323 1 . ALA 7 7 15323 1 . ILE 8 8 15323 1 . LYS 9 9 15323 1 . GLN 10 10 15323 1 . ALA 11 11 15323 1 . GLY 12 12 15323 1 . LYS 13 13 15323 1 . VAL 14 14 15323 1 . ILE 15 15 15323 1 . GLY 16 16 15323 1 . LYS 17 17 15323 1 . GLY 18 18 15323 1 . LEU 19 19 15323 1 . ARG 20 20 15323 1 . ALA 21 21 15323 1 . ILE 22 22 15323 1 . ASN 23 23 15323 1 . ILE 24 24 15323 1 . ALA 25 25 15323 1 . GLY 26 26 15323 1 . THR 27 27 15323 1 . THR 28 28 15323 1 . HIS 29 29 15323 1 . ASP 30 30 15323 1 . VAL 31 31 15323 1 . VAL 32 32 15323 1 . SER 33 33 15323 1 . PHE 34 34 15323 1 . PHE 35 35 15323 1 . ARG 36 36 15323 1 . PRO 37 37 15323 1 . LYS 38 38 15323 1 . LYS 39 39 15323 1 . LYS 40 40 15323 1 . LYS 41 41 15323 1 . HIS 42 42 15323 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 15323 _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 $moricin . 7130 organism . 'Manduca sexta' 'Manduca sexta' . . Eukaryota Metazoa Manduca sexta . . . . . . . . . . . . . . . . . . . . . 15323 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 15323 _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 $moricin . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15323 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15323 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system methanol _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 moricin 'natural abundance' . . 1 $moricin . . 2 . . mM . . . . 15323 1 2 CD3OH 'natural abundance' . . . . . . 100 . . % . . . . 15323 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 15323 _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 15323 1 pH 5.7 . pH 15323 1 pressure 1 . atm 15323 1 temperature 283.15 . K 15323 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15323 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15323 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15323 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15323 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.111 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15323 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15323 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 15323 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _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 15323 _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 Varian UnityPlus . 500 . . . 15323 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 15323 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15323 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15323 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15323 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 15323 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15323 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 15323 _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' . . . 15323 1 2 '2D 1H-1H NOESY' . . . 15323 1 3 '2D DQF-COSY' . . . 15323 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 2 2 LYS H H 1 8.49 0.01 . 1 . . . . 2 LYS H . 15323 1 2 . 1 1 2 2 LYS HA H 1 4.32 0.01 . 1 . . . . 2 LYS HA . 15323 1 3 . 1 1 2 2 LYS HB2 H 1 1.73 0.01 . 2 . . . . 2 LYS HB2 . 15323 1 4 . 1 1 2 2 LYS HD2 H 1 1.61 0.01 . 2 . . . . 2 LYS HD2 . 15323 1 5 . 1 1 2 2 LYS HE2 H 1 2.84 0.01 . 2 . . . . 2 LYS HE2 . 15323 1 6 . 1 1 2 2 LYS HG2 H 1 1.38 0.01 . 2 . . . . 2 LYS HG2 . 15323 1 7 . 1 1 3 3 ILE H H 1 8.30 0.01 . 1 . . . . 3 ILE H . 15323 1 8 . 1 1 3 3 ILE HA H 1 4.25 0.01 . 1 . . . . 3 ILE HA . 15323 1 9 . 1 1 3 3 ILE HB H 1 1.80 0.01 . 1 . . . . 3 ILE HB . 15323 1 10 . 1 1 3 3 ILE HD11 H 1 0.81 0.01 . 1 . . . . 3 ILE HD1 . 15323 1 11 . 1 1 3 3 ILE HD12 H 1 0.81 0.01 . 1 . . . . 3 ILE HD1 . 15323 1 12 . 1 1 3 3 ILE HD13 H 1 0.81 0.01 . 1 . . . . 3 ILE HD1 . 15323 1 13 . 1 1 3 3 ILE HG12 H 1 1.58 0.01 . 1 . . . . 3 ILE HG12 . 15323 1 14 . 1 1 3 3 ILE HG21 H 1 0.85 0.01 . 1 . . . . 3 ILE HG2 . 15323 1 15 . 1 1 3 3 ILE HG22 H 1 0.85 0.01 . 1 . . . . 3 ILE HG2 . 15323 1 16 . 1 1 3 3 ILE HG23 H 1 0.85 0.01 . 1 . . . . 3 ILE HG2 . 15323 1 17 . 1 1 4 4 PRO HA H 1 4.50 0.01 . 1 . . . . 4 PRO HA . 15323 1 18 . 1 1 4 4 PRO HB2 H 1 2.06 0.01 . 2 . . . . 4 PRO HB2 . 15323 1 19 . 1 1 4 4 PRO HD2 H 1 3.84 0.01 . 1 . . . . 4 PRO HD2 . 15323 1 20 . 1 1 4 4 PRO HD3 H 1 3.56 0.01 . 1 . . . . 4 PRO HD3 . 15323 1 21 . 1 1 4 4 PRO HG2 H 1 1.92 0.01 . 2 . . . . 4 PRO HG2 . 15323 1 22 . 1 1 5 5 VAL H H 1 8.22 0.01 . 1 . . . . 5 VAL H . 15323 1 23 . 1 1 5 5 VAL HA H 1 3.57 0.01 . 1 . . . . 5 VAL HA . 15323 1 24 . 1 1 5 5 VAL HB H 1 2.03 0.01 . 1 . . . . 5 VAL HB . 15323 1 25 . 1 1 5 5 VAL HG11 H 1 1.02 0.01 . 1 . . . . 5 VAL HG1 . 15323 1 26 . 1 1 5 5 VAL HG12 H 1 1.02 0.01 . 1 . . . . 5 VAL HG1 . 15323 1 27 . 1 1 5 5 VAL HG13 H 1 1.02 0.01 . 1 . . . . 5 VAL HG1 . 15323 1 28 . 1 1 5 5 VAL HG21 H 1 0.91 0.01 . 1 . . . . 5 VAL HG2 . 15323 1 29 . 1 1 5 5 VAL HG22 H 1 0.91 0.01 . 1 . . . . 5 VAL HG2 . 15323 1 30 . 1 1 5 5 VAL HG23 H 1 0.91 0.01 . 1 . . . . 5 VAL HG2 . 15323 1 31 . 1 1 6 6 LYS H H 1 8.45 0.01 . 1 . . . . 6 LYS H . 15323 1 32 . 1 1 6 6 LYS HA H 1 3.85 0.01 . 1 . . . . 6 LYS HA . 15323 1 33 . 1 1 6 6 LYS HB2 H 1 1.78 0.01 . 2 . . . . 6 LYS HB2 . 15323 1 34 . 1 1 6 6 LYS HD2 H 1 1.48 0.01 . 2 . . . . 6 LYS HD2 . 15323 1 35 . 1 1 6 6 LYS HG2 H 1 1.34 0.01 . 2 . . . . 6 LYS HG2 . 15323 1 36 . 1 1 7 7 ALA H H 1 7.72 0.01 . 1 . . . . 7 ALA H . 15323 1 37 . 1 1 7 7 ALA HA H 1 4.04 0.01 . 1 . . . . 7 ALA HA . 15323 1 38 . 1 1 7 7 ALA HB1 H 1 1.43 0.01 . 1 . . . . 7 ALA HB . 15323 1 39 . 1 1 7 7 ALA HB2 H 1 1.43 0.01 . 1 . . . . 7 ALA HB . 15323 1 40 . 1 1 7 7 ALA HB3 H 1 1.43 0.01 . 1 . . . . 7 ALA HB . 15323 1 41 . 1 1 8 8 ILE H H 1 7.74 0.01 . 1 . . . . 8 ILE H . 15323 1 42 . 1 1 8 8 ILE HA H 1 3.62 0.01 . 1 . . . . 8 ILE HA . 15323 1 43 . 1 1 8 8 ILE HB H 1 1.90 0.01 . 1 . . . . 8 ILE HB . 15323 1 44 . 1 1 8 8 ILE HD11 H 1 0.76 0.01 . 1 . . . . 8 ILE HD1 . 15323 1 45 . 1 1 8 8 ILE HD12 H 1 0.76 0.01 . 1 . . . . 8 ILE HD1 . 15323 1 46 . 1 1 8 8 ILE HD13 H 1 0.76 0.01 . 1 . . . . 8 ILE HD1 . 15323 1 47 . 1 1 8 8 ILE HG12 H 1 1.68 0.01 . 1 . . . . 8 ILE HG12 . 15323 1 48 . 1 1 8 8 ILE HG13 H 1 1.04 0.01 . 1 . . . . 8 ILE HG13 . 15323 1 49 . 1 1 8 8 ILE HG21 H 1 0.86 0.01 . 1 . . . . 8 ILE HG2 . 15323 1 50 . 1 1 8 8 ILE HG22 H 1 0.86 0.01 . 1 . . . . 8 ILE HG2 . 15323 1 51 . 1 1 8 8 ILE HG23 H 1 0.86 0.01 . 1 . . . . 8 ILE HG2 . 15323 1 52 . 1 1 9 9 LYS H H 1 8.11 0.01 . 1 . . . . 9 LYS H . 15323 1 53 . 1 1 9 9 LYS HA H 1 3.95 0.01 . 1 . . . . 9 LYS HA . 15323 1 54 . 1 1 9 9 LYS HB2 H 1 1.92 0.01 . 2 . . . . 9 LYS HB2 . 15323 1 55 . 1 1 9 9 LYS HD2 H 1 1.60 0.01 . 2 . . . . 9 LYS HD2 . 15323 1 56 . 1 1 9 9 LYS HG2 H 1 1.39 0.01 . 2 . . . . 9 LYS HG2 . 15323 1 57 . 1 1 10 10 GLN H H 1 8.27 0.01 . 1 . . . . 10 GLN H . 15323 1 58 . 1 1 10 10 GLN HA H 1 4.01 0.01 . 1 . . . . 10 GLN HA . 15323 1 59 . 1 1 10 10 GLN HB2 H 1 2.19 0.01 . 1 . . . . 10 GLN HB2 . 15323 1 60 . 1 1 10 10 GLN HB3 H 1 2.01 0.01 . 1 . . . . 10 GLN HB3 . 15323 1 61 . 1 1 10 10 GLN HE21 H 1 7.43 0.01 . 1 . . . . 10 GLN HE21 . 15323 1 62 . 1 1 10 10 GLN HE22 H 1 6.77 0.01 . 1 . . . . 10 GLN HE22 . 15323 1 63 . 1 1 10 10 GLN HG2 H 1 2.34 0.01 . 2 . . . . 10 GLN HG2 . 15323 1 64 . 1 1 11 11 ALA H H 1 8.27 0.01 . 1 . . . . 11 ALA H . 15323 1 65 . 1 1 11 11 ALA HA H 1 3.97 0.01 . 1 . . . . 11 ALA HA . 15323 1 66 . 1 1 11 11 ALA HB1 H 1 1.45 0.01 . 1 . . . . 11 ALA HB . 15323 1 67 . 1 1 11 11 ALA HB2 H 1 1.45 0.01 . 1 . . . . 11 ALA HB . 15323 1 68 . 1 1 11 11 ALA HB3 H 1 1.45 0.01 . 1 . . . . 11 ALA HB . 15323 1 69 . 1 1 12 12 GLY H H 1 8.40 0.01 . 1 . . . . 12 GLY H . 15323 1 70 . 1 1 12 12 GLY HA2 H 1 3.77 0.01 . 2 . . . . 12 GLY HA2 . 15323 1 71 . 1 1 13 13 LYS H H 1 7.90 0.01 . 1 . . . . 13 LYS H . 15323 1 72 . 1 1 13 13 LYS HA H 1 4.00 0.01 . 1 . . . . 13 LYS HA . 15323 1 73 . 1 1 13 13 LYS HB2 H 1 2.01 0.01 . 1 . . . . 13 LYS HB2 . 15323 1 74 . 1 1 13 13 LYS HB3 H 1 1.85 0.01 . 1 . . . . 13 LYS HB3 . 15323 1 75 . 1 1 13 13 LYS HD2 H 1 1.64 0.01 . 2 . . . . 13 LYS HD2 . 15323 1 76 . 1 1 13 13 LYS HG2 H 1 1.40 0.01 . 2 . . . . 13 LYS HG2 . 15323 1 77 . 1 1 14 14 VAL H H 1 7.85 0.01 . 1 . . . . 14 VAL H . 15323 1 78 . 1 1 14 14 VAL HA H 1 3.51 0.01 . 1 . . . . 14 VAL HA . 15323 1 79 . 1 1 14 14 VAL HB H 1 2.22 0.01 . 1 . . . . 14 VAL HB . 15323 1 80 . 1 1 14 14 VAL HG11 H 1 1.04 0.01 . 1 . . . . 14 VAL HG1 . 15323 1 81 . 1 1 14 14 VAL HG12 H 1 1.04 0.01 . 1 . . . . 14 VAL HG1 . 15323 1 82 . 1 1 14 14 VAL HG13 H 1 1.04 0.01 . 1 . . . . 14 VAL HG1 . 15323 1 83 . 1 1 14 14 VAL HG21 H 1 0.91 0.01 . 1 . . . . 14 VAL HG2 . 15323 1 84 . 1 1 14 14 VAL HG22 H 1 0.91 0.01 . 1 . . . . 14 VAL HG2 . 15323 1 85 . 1 1 14 14 VAL HG23 H 1 0.91 0.01 . 1 . . . . 14 VAL HG2 . 15323 1 86 . 1 1 15 15 ILE H H 1 8.38 0.01 . 1 . . . . 15 ILE H . 15323 1 87 . 1 1 15 15 ILE HA H 1 3.68 0.01 . 1 . . . . 15 ILE HA . 15323 1 88 . 1 1 15 15 ILE HB H 1 1.87 0.01 . 1 . . . . 15 ILE HB . 15323 1 89 . 1 1 15 15 ILE HD11 H 1 0.79 0.01 . 1 . . . . 15 ILE HD1 . 15323 1 90 . 1 1 15 15 ILE HD12 H 1 0.79 0.01 . 1 . . . . 15 ILE HD1 . 15323 1 91 . 1 1 15 15 ILE HD13 H 1 0.79 0.01 . 1 . . . . 15 ILE HD1 . 15323 1 92 . 1 1 15 15 ILE HG12 H 1 1.73 0.01 . 1 . . . . 15 ILE HG12 . 15323 1 93 . 1 1 15 15 ILE HG13 H 1 1.10 0.01 . 1 . . . . 15 ILE HG13 . 15323 1 94 . 1 1 15 15 ILE HG21 H 1 0.85 0.01 . 1 . . . . 15 ILE HG2 . 15323 1 95 . 1 1 15 15 ILE HG22 H 1 0.85 0.01 . 1 . . . . 15 ILE HG2 . 15323 1 96 . 1 1 15 15 ILE HG23 H 1 0.85 0.01 . 1 . . . . 15 ILE HG2 . 15323 1 97 . 1 1 16 16 GLY H H 1 8.50 0.01 . 1 . . . . 16 GLY H . 15323 1 98 . 1 1 16 16 GLY HA2 H 1 3.79 0.01 . 1 . . . . 16 GLY HA2 . 15323 1 99 . 1 1 16 16 GLY HA3 H 1 3.66 0.01 . 1 . . . . 16 GLY HA3 . 15323 1 100 . 1 1 17 17 LYS H H 1 8.12 0.01 . 1 . . . . 17 LYS H . 15323 1 101 . 1 1 17 17 LYS HA H 1 3.93 0.01 . 1 . . . . 17 LYS HA . 15323 1 102 . 1 1 17 17 LYS HB2 H 1 1.95 0.01 . 1 . . . . 17 LYS HB2 . 15323 1 103 . 1 1 17 17 LYS HB3 H 1 1.88 0.01 . 1 . . . . 17 LYS HB3 . 15323 1 104 . 1 1 17 17 LYS HD2 H 1 1.81 0.01 . 2 . . . . 17 LYS HD2 . 15323 1 105 . 1 1 17 17 LYS HG2 H 1 1.63 0.01 . 2 . . . . 17 LYS HG2 . 15323 1 106 . 1 1 18 18 GLY H H 1 8.20 0.01 . 1 . . . . 18 GLY H . 15323 1 107 . 1 1 18 18 GLY HA2 H 1 3.83 0.01 . 1 . . . . 18 GLY HA2 . 15323 1 108 . 1 1 18 18 GLY HA3 H 1 3.73 0.01 . 1 . . . . 18 GLY HA3 . 15323 1 109 . 1 1 19 19 LEU H H 1 8.50 0.01 . 1 . . . . 19 LEU H . 15323 1 110 . 1 1 19 19 LEU HA H 1 4.03 0.01 . 1 . . . . 19 LEU HA . 15323 1 111 . 1 1 19 19 LEU HB2 H 1 1.87 0.01 . 2 . . . . 19 LEU HB2 . 15323 1 112 . 1 1 19 19 LEU HD11 H 1 0.87 0.01 . 1 . . . . 19 LEU HD1 . 15323 1 113 . 1 1 19 19 LEU HD12 H 1 0.87 0.01 . 1 . . . . 19 LEU HD1 . 15323 1 114 . 1 1 19 19 LEU HD13 H 1 0.87 0.01 . 1 . . . . 19 LEU HD1 . 15323 1 115 . 1 1 19 19 LEU HD21 H 1 0.78 0.01 . 1 . . . . 19 LEU HD2 . 15323 1 116 . 1 1 19 19 LEU HD22 H 1 0.78 0.01 . 1 . . . . 19 LEU HD2 . 15323 1 117 . 1 1 19 19 LEU HD23 H 1 0.78 0.01 . 1 . . . . 19 LEU HD2 . 15323 1 118 . 1 1 19 19 LEU HG H 1 1.43 0.01 . 1 . . . . 19 LEU HG . 15323 1 119 . 1 1 20 20 ARG H H 1 8.08 0.01 . 1 . . . . 20 ARG H . 15323 1 120 . 1 1 20 20 ARG HA H 1 4.01 0.01 . 1 . . . . 20 ARG HA . 15323 1 121 . 1 1 20 20 ARG HB2 H 1 1.95 0.01 . 1 . . . . 20 ARG HB2 . 15323 1 122 . 1 1 20 20 ARG HB3 H 1 1.86 0.01 . 1 . . . . 20 ARG HB3 . 15323 1 123 . 1 1 20 20 ARG HD2 H 1 3.14 0.01 . 2 . . . . 20 ARG HD2 . 15323 1 124 . 1 1 20 20 ARG HE H 1 7.55 0.01 . 1 . . . . 20 ARG HE . 15323 1 125 . 1 1 20 20 ARG HG2 H 1 1.61 0.01 . 2 . . . . 20 ARG HG2 . 15323 1 126 . 1 1 21 21 ALA H H 1 8.22 0.01 . 1 . . . . 21 ALA H . 15323 1 127 . 1 1 21 21 ALA HA H 1 3.94 0.01 . 1 . . . . 21 ALA HA . 15323 1 128 . 1 1 21 21 ALA HB1 H 1 1.52 0.01 . 1 . . . . 21 ALA HB . 15323 1 129 . 1 1 21 21 ALA HB2 H 1 1.52 0.01 . 1 . . . . 21 ALA HB . 15323 1 130 . 1 1 21 21 ALA HB3 H 1 1.52 0.01 . 1 . . . . 21 ALA HB . 15323 1 131 . 1 1 22 22 ILE H H 1 8.16 0.01 . 1 . . . . 22 ILE H . 15323 1 132 . 1 1 22 22 ILE HA H 1 3.61 0.01 . 1 . . . . 22 ILE HA . 15323 1 133 . 1 1 22 22 ILE HB H 1 1.97 0.01 . 1 . . . . 22 ILE HB . 15323 1 134 . 1 1 22 22 ILE HD11 H 1 0.76 0.01 . 1 . . . . 22 ILE HD1 . 15323 1 135 . 1 1 22 22 ILE HD12 H 1 0.76 0.01 . 1 . . . . 22 ILE HD1 . 15323 1 136 . 1 1 22 22 ILE HD13 H 1 0.76 0.01 . 1 . . . . 22 ILE HD1 . 15323 1 137 . 1 1 22 22 ILE HG12 H 1 1.81 0.01 . 1 . . . . 22 ILE HG12 . 15323 1 138 . 1 1 22 22 ILE HG13 H 1 1.03 0.01 . 1 . . . . 22 ILE HG13 . 15323 1 139 . 1 1 22 22 ILE HG21 H 1 0.86 0.01 . 1 . . . . 22 ILE HG2 . 15323 1 140 . 1 1 22 22 ILE HG22 H 1 0.86 0.01 . 1 . . . . 22 ILE HG2 . 15323 1 141 . 1 1 22 22 ILE HG23 H 1 0.86 0.01 . 1 . . . . 22 ILE HG2 . 15323 1 142 . 1 1 23 23 ASN H H 1 8.19 0.01 . 1 . . . . 23 ASN H . 15323 1 143 . 1 1 23 23 ASN HA H 1 4.48 0.01 . 1 . . . . 23 ASN HA . 15323 1 144 . 1 1 23 23 ASN HB2 H 1 2.91 0.01 . 1 . . . . 23 ASN HB2 . 15323 1 145 . 1 1 23 23 ASN HB3 H 1 2.71 0.01 . 1 . . . . 23 ASN HB3 . 15323 1 146 . 1 1 23 23 ASN HD21 H 1 7.47 0.01 . 1 . . . . 23 ASN HD21 . 15323 1 147 . 1 1 23 23 ASN HD22 H 1 6.83 0.01 . 1 . . . . 23 ASN HD22 . 15323 1 148 . 1 1 24 24 ILE H H 1 8.64 0.01 . 1 . . . . 24 ILE H . 15323 1 149 . 1 1 24 24 ILE HA H 1 3.72 0.01 . 1 . . . . 24 ILE HA . 15323 1 150 . 1 1 24 24 ILE HB H 1 1.92 0.01 . 1 . . . . 24 ILE HB . 15323 1 151 . 1 1 24 24 ILE HD11 H 1 0.80 0.01 . 1 . . . . 24 ILE HD1 . 15323 1 152 . 1 1 24 24 ILE HD12 H 1 0.80 0.01 . 1 . . . . 24 ILE HD1 . 15323 1 153 . 1 1 24 24 ILE HD13 H 1 0.80 0.01 . 1 . . . . 24 ILE HD1 . 15323 1 154 . 1 1 24 24 ILE HG12 H 1 1.84 0.01 . 1 . . . . 24 ILE HG12 . 15323 1 155 . 1 1 24 24 ILE HG13 H 1 1.06 0.01 . 1 . . . . 24 ILE HG13 . 15323 1 156 . 1 1 24 24 ILE HG21 H 1 0.86 0.01 . 1 . . . . 24 ILE HG2 . 15323 1 157 . 1 1 24 24 ILE HG22 H 1 0.86 0.01 . 1 . . . . 24 ILE HG2 . 15323 1 158 . 1 1 24 24 ILE HG23 H 1 0.86 0.01 . 1 . . . . 24 ILE HG2 . 15323 1 159 . 1 1 25 25 ALA H H 1 8.52 0.01 . 1 . . . . 25 ALA H . 15323 1 160 . 1 1 25 25 ALA HA H 1 4.02 0.01 . 1 . . . . 25 ALA HA . 15323 1 161 . 1 1 25 25 ALA HB1 H 1 1.46 0.01 . 1 . . . . 25 ALA HB . 15323 1 162 . 1 1 25 25 ALA HB2 H 1 1.46 0.01 . 1 . . . . 25 ALA HB . 15323 1 163 . 1 1 25 25 ALA HB3 H 1 1.46 0.01 . 1 . . . . 25 ALA HB . 15323 1 164 . 1 1 26 26 GLY H H 1 8.85 0.01 . 1 . . . . 26 GLY H . 15323 1 165 . 1 1 26 26 GLY HA2 H 1 3.84 0.01 . 1 . . . . 26 GLY HA2 . 15323 1 166 . 1 1 26 26 GLY HA3 H 1 3.74 0.01 . 1 . . . . 26 GLY HA3 . 15323 1 167 . 1 1 27 27 THR H H 1 8.35 0.01 . 1 . . . . 27 THR H . 15323 1 168 . 1 1 27 27 THR HA H 1 3.92 0.01 . 1 . . . . 27 THR HA . 15323 1 169 . 1 1 27 27 THR HB H 1 4.22 0.01 . 1 . . . . 27 THR HB . 15323 1 170 . 1 1 27 27 THR HG21 H 1 1.18 0.01 . 1 . . . . 27 THR HG2 . 15323 1 171 . 1 1 27 27 THR HG22 H 1 1.18 0.01 . 1 . . . . 27 THR HG2 . 15323 1 172 . 1 1 27 27 THR HG23 H 1 1.18 0.01 . 1 . . . . 27 THR HG2 . 15323 1 173 . 1 1 28 28 THR H H 1 8.33 0.01 . 1 . . . . 28 THR H . 15323 1 174 . 1 1 28 28 THR HA H 1 3.75 0.01 . 1 . . . . 28 THR HA . 15323 1 175 . 1 1 28 28 THR HB H 1 4.23 0.01 . 1 . . . . 28 THR HB . 15323 1 176 . 1 1 28 28 THR HG21 H 1 1.15 0.01 . 1 . . . . 28 THR HG2 . 15323 1 177 . 1 1 28 28 THR HG22 H 1 1.15 0.01 . 1 . . . . 28 THR HG2 . 15323 1 178 . 1 1 28 28 THR HG23 H 1 1.15 0.01 . 1 . . . . 28 THR HG2 . 15323 1 179 . 1 1 29 29 HIS H H 1 8.36 0.01 . 1 . . . . 29 HIS H . 15323 1 180 . 1 1 29 29 HIS HA H 1 4.18 0.01 . 1 . . . . 29 HIS HA . 15323 1 181 . 1 1 29 29 HIS HB2 H 1 3.45 0.01 . 1 . . . . 29 HIS HB2 . 15323 1 182 . 1 1 29 29 HIS HB3 H 1 3.30 0.01 . 1 . . . . 29 HIS HB3 . 15323 1 183 . 1 1 29 29 HIS HD2 H 1 7.33 0.01 . 1 . . . . 29 HIS HD2 . 15323 1 184 . 1 1 29 29 HIS HE1 H 1 8.58 0.01 . 1 . . . . 29 HIS HE1 . 15323 1 185 . 1 1 30 30 ASP H H 1 8.39 0.01 . 1 . . . . 30 ASP H . 15323 1 186 . 1 1 30 30 ASP HA H 1 4.27 0.01 . 1 . . . . 30 ASP HA . 15323 1 187 . 1 1 30 30 ASP HB2 H 1 3.13 0.01 . 1 . . . . 30 ASP HB2 . 15323 1 188 . 1 1 30 30 ASP HB3 H 1 2.76 0.01 . 1 . . . . 30 ASP HB3 . 15323 1 189 . 1 1 31 31 VAL H H 1 8.32 0.01 . 1 . . . . 31 VAL H . 15323 1 190 . 1 1 31 31 VAL HA H 1 3.70 0.01 . 1 . . . . 31 VAL HA . 15323 1 191 . 1 1 31 31 VAL HB H 1 2.23 0.01 . 1 . . . . 31 VAL HB . 15323 1 192 . 1 1 31 31 VAL HG11 H 1 1.08 0.01 . 1 . . . . 31 VAL HG1 . 15323 1 193 . 1 1 31 31 VAL HG12 H 1 1.08 0.01 . 1 . . . . 31 VAL HG1 . 15323 1 194 . 1 1 31 31 VAL HG13 H 1 1.08 0.01 . 1 . . . . 31 VAL HG1 . 15323 1 195 . 1 1 31 31 VAL HG21 H 1 1.00 0.01 . 1 . . . . 31 VAL HG2 . 15323 1 196 . 1 1 31 31 VAL HG22 H 1 1.00 0.01 . 1 . . . . 31 VAL HG2 . 15323 1 197 . 1 1 31 31 VAL HG23 H 1 1.00 0.01 . 1 . . . . 31 VAL HG2 . 15323 1 198 . 1 1 32 32 VAL H H 1 8.18 0.01 . 1 . . . . 32 VAL H . 15323 1 199 . 1 1 32 32 VAL HA H 1 3.68 0.01 . 1 . . . . 32 VAL HA . 15323 1 200 . 1 1 32 32 VAL HB H 1 2.09 0.01 . 1 . . . . 32 VAL HB . 15323 1 201 . 1 1 32 32 VAL HG11 H 1 1.02 0.01 . 1 . . . . 32 VAL HG1 . 15323 1 202 . 1 1 32 32 VAL HG12 H 1 1.02 0.01 . 1 . . . . 32 VAL HG1 . 15323 1 203 . 1 1 32 32 VAL HG13 H 1 1.02 0.01 . 1 . . . . 32 VAL HG1 . 15323 1 204 . 1 1 32 32 VAL HG21 H 1 0.89 0.01 . 1 . . . . 32 VAL HG2 . 15323 1 205 . 1 1 32 32 VAL HG22 H 1 0.89 0.01 . 1 . . . . 32 VAL HG2 . 15323 1 206 . 1 1 32 32 VAL HG23 H 1 0.89 0.01 . 1 . . . . 32 VAL HG2 . 15323 1 207 . 1 1 33 33 SER H H 1 7.93 0.01 . 1 . . . . 33 SER H . 15323 1 208 . 1 1 33 33 SER HA H 1 3.96 0.01 . 1 . . . . 33 SER HA . 15323 1 209 . 1 1 33 33 SER HB2 H 1 3.72 0.01 . 1 . . . . 33 SER HB2 . 15323 1 210 . 1 1 33 33 SER HB3 H 1 3.59 0.01 . 1 . . . . 33 SER HB3 . 15323 1 211 . 1 1 34 34 PHE H H 1 7.90 0.01 . 1 . . . . 34 PHE H . 15323 1 212 . 1 1 34 34 PHE HA H 1 4.12 0.01 . 1 . . . . 34 PHE HA . 15323 1 213 . 1 1 34 34 PHE HB2 H 1 2.95 0.01 . 1 . . . . 34 PHE HB2 . 15323 1 214 . 1 1 34 34 PHE HB3 H 1 2.86 0.01 . 1 . . . . 34 PHE HB3 . 15323 1 215 . 1 1 34 34 PHE HD1 H 1 6.65 0.01 . 3 . . . . 34 PHE HD1 . 15323 1 216 . 1 1 34 34 PHE HE1 H 1 6.97 0.01 . 3 . . . . 34 PHE HE1 . 15323 1 217 . 1 1 34 34 PHE HZ H 1 6.81 0.01 . 1 . . . . 34 PHE HZ . 15323 1 218 . 1 1 35 35 PHE H H 1 7.84 0.01 . 1 . . . . 35 PHE H . 15323 1 219 . 1 1 35 35 PHE HA H 1 4.35 0.01 . 1 . . . . 35 PHE HA . 15323 1 220 . 1 1 35 35 PHE HB2 H 1 2.95 0.01 . 1 . . . . 35 PHE HB2 . 15323 1 221 . 1 1 35 35 PHE HB3 H 1 2.88 0.01 . 1 . . . . 35 PHE HB3 . 15323 1 222 . 1 1 35 35 PHE HD1 H 1 7.39 0.01 . 3 . . . . 35 PHE HD1 . 15323 1 223 . 1 1 35 35 PHE HE1 H 1 7.24 0.01 . 3 . . . . 35 PHE HE1 . 15323 1 224 . 1 1 35 35 PHE HZ H 1 7.17 0.01 . 1 . . . . 35 PHE HZ . 15323 1 225 . 1 1 36 36 ARG H H 1 7.77 0.01 . 1 . . . . 36 ARG H . 15323 1 226 . 1 1 36 36 ARG HA H 1 4.42 0.01 . 1 . . . . 36 ARG HA . 15323 1 227 . 1 1 36 36 ARG HB2 H 1 1.84 0.01 . 2 . . . . 36 ARG HB2 . 15323 1 228 . 1 1 36 36 ARG HD2 H 1 3.12 0.01 . 2 . . . . 36 ARG HD2 . 15323 1 229 . 1 1 36 36 ARG HE H 1 7.42 0.01 . 1 . . . . 36 ARG HE . 15323 1 230 . 1 1 36 36 ARG HG2 H 1 1.64 0.01 . 2 . . . . 36 ARG HG2 . 15323 1 231 . 1 1 37 37 PRO HA H 1 4.29 0.01 . 1 . . . . 37 PRO HA . 15323 1 232 . 1 1 37 37 PRO HB2 H 1 2.16 0.01 . 2 . . . . 37 PRO HB2 . 15323 1 233 . 1 1 37 37 PRO HD2 H 1 3.70 0.01 . 1 . . . . 37 PRO HD2 . 15323 1 234 . 1 1 37 37 PRO HD3 H 1 3.51 0.01 . 1 . . . . 37 PRO HD3 . 15323 1 235 . 1 1 37 37 PRO HG2 H 1 1.80 0.01 . 2 . . . . 37 PRO HG2 . 15323 1 236 . 1 1 38 38 LYS H H 1 8.10 0.01 . 1 . . . . 38 LYS H . 15323 1 237 . 1 1 38 38 LYS HA H 1 4.27 0.01 . 1 . . . . 38 LYS HA . 15323 1 238 . 1 1 38 38 LYS HB2 H 1 1.82 0.01 . 2 . . . . 38 LYS HB2 . 15323 1 239 . 1 1 38 38 LYS HD2 H 1 1.64 0.01 . 2 . . . . 38 LYS HD2 . 15323 1 240 . 1 1 39 39 LYS H H 1 7.99 0.01 . 1 . . . . 39 LYS H . 15323 1 241 . 1 1 39 39 LYS HA H 1 4.19 0.01 . 1 . . . . 39 LYS HA . 15323 1 242 . 1 1 39 39 LYS HB2 H 1 1.77 0.01 . 2 . . . . 39 LYS HB2 . 15323 1 243 . 1 1 39 39 LYS HD2 H 1 1.66 0.01 . 1 . . . . 39 LYS HD2 . 15323 1 244 . 1 1 39 39 LYS HD3 H 1 1.58 0.01 . 1 . . . . 39 LYS HD3 . 15323 1 245 . 1 1 39 39 LYS HG2 H 1 1.40 0.01 . 2 . . . . 39 LYS HG2 . 15323 1 246 . 1 1 40 40 LYS H H 1 8.04 0.01 . 1 . . . . 40 LYS H . 15323 1 247 . 1 1 40 40 LYS HA H 1 4.22 0.01 . 1 . . . . 40 LYS HA . 15323 1 248 . 1 1 40 40 LYS HB2 H 1 1.78 0.01 . 2 . . . . 40 LYS HB2 . 15323 1 249 . 1 1 40 40 LYS HD2 H 1 1.63 0.01 . 1 . . . . 40 LYS HD2 . 15323 1 250 . 1 1 40 40 LYS HD3 H 1 1.59 0.01 . 1 . . . . 40 LYS HD3 . 15323 1 251 . 1 1 40 40 LYS HG2 H 1 1.39 0.01 . 2 . . . . 40 LYS HG2 . 15323 1 252 . 1 1 41 41 LYS H H 1 8.18 0.01 . 1 . . . . 41 LYS H . 15323 1 253 . 1 1 41 41 LYS HA H 1 4.16 0.01 . 1 . . . . 41 LYS HA . 15323 1 254 . 1 1 41 41 LYS HB2 H 1 1.73 0.01 . 2 . . . . 41 LYS HB2 . 15323 1 255 . 1 1 41 41 LYS HD2 H 1 1.62 0.01 . 1 . . . . 41 LYS HD2 . 15323 1 256 . 1 1 41 41 LYS HD3 H 1 1.58 0.01 . 1 . . . . 41 LYS HD3 . 15323 1 257 . 1 1 41 41 LYS HG2 H 1 1.38 0.01 . 2 . . . . 41 LYS HG2 . 15323 1 258 . 1 1 42 42 HIS H H 1 7.86 0.01 . 1 . . . . 42 HIS H . 15323 1 259 . 1 1 42 42 HIS HA H 1 4.38 0.01 . 1 . . . . 42 HIS HA . 15323 1 260 . 1 1 42 42 HIS HB2 H 1 3.22 0.01 . 1 . . . . 42 HIS HB2 . 15323 1 261 . 1 1 42 42 HIS HB3 H 1 3.04 0.01 . 1 . . . . 42 HIS HB3 . 15323 1 262 . 1 1 42 42 HIS HD2 H 1 7.20 0.01 . 1 . . . . 42 HIS HD2 . 15323 1 263 . 1 1 42 42 HIS HE1 H 1 8.58 0.01 . 1 . . . . 42 HIS HE1 . 15323 1 stop_ save_