data_11072 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11072 _Entry.Title ; The solution structure of the N-terminal fragment of big defensin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-04-13 _Entry.Accession_date 2009-04-14 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.120 _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 Takahide Kouno . . . 11072 2 Mineyuki Mizuguchi . . . 11072 3 Tomoyasu Aizawa . . . 11072 4 Hiroyuki Shinoda . . . 11072 5 Makoto Demura . . . 11072 6 Shun-ichiro Kawabata . . . 11072 7 Keiichi Kawano . . . 11072 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 11072 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11072 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 195 11072 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 . . 2009-08-28 2009-04-13 update BMRB 'complete entry citation' 11072 1 . . 2009-07-14 2009-04-13 original author 'original release' 11072 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2RQ2 'BMRB Entry Tracking System' 11072 stop_ save_ ############### # Citations # ############### save_1 _Citation.Sf_category citations _Citation.Sf_framecode 1 _Citation.Entry_ID 11072 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19588912 _Citation.Full_citation . _Citation.Title 'A novel beta-defensin structure: big defensin changes its N-terminal structure to associate with the target membrane.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 48 _Citation.Journal_issue 32 _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 7629 _Citation.Page_last 7635 _Citation.Year 2009 _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 Takahide Kouno . . . 11072 1 2 Mineyuki Mizuguchi . . . 11072 1 3 Tomoyasu Aizawa . . . 11072 1 4 Hiroyuki Shinoda . . . 11072 1 5 Makoto Demura . . . 11072 1 6 Shun-ichiro Kawabata . . . 11072 1 7 Keiichi Kawano . . . 11072 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11072 _Assembly.ID 1 _Assembly.Name big-N _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 'A chain' 1 $big-N A . yes native no no . . . 11072 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_big-N _Entity.Sf_category entity _Entity.Sf_framecode big-N _Entity.Entry_ID 11072 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'A chain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PAIYIGATVGPSVWAYLVAL VGAAAVTAAN ; _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 30 _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 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11022 . "antimicrobial protein" . . . . . 100.00 79 100.00 100.00 3.02e-09 . . . . 11072 1 2 no PDB 2RNG . "Solution Structure Of Big Defensin" . . . . . 100.00 79 100.00 100.00 3.02e-09 . . . . 11072 1 3 no PDB 2RQ2 . "The Solution Structure Of The N-Terminal Fragment Of Big Defensin" . . . . . 100.00 30 100.00 100.00 9.26e-09 . . . . 11072 1 4 no GB AAB36095 . "defensin, tachyplesin=anti-LPS factor [Tachypleus tridentatus, hemolymph plasma, hemocytes, Peptide, 79 aa]" . . . . . 100.00 79 100.00 100.00 3.02e-09 . . . . 11072 1 5 no PRF 2108380A . "big defensin" . . . . . 100.00 79 100.00 100.00 3.02e-09 . . . . 11072 1 6 no PRF 2112271A . "big defensin" . . . . . 100.00 79 100.00 100.00 3.02e-09 . . . . 11072 1 7 no SP P80957 . "RecName: Full=Big defensin; Flags: Precursor [Tachypleus tridentatus]" . . . . . 100.00 117 100.00 100.00 2.39e-09 . . . . 11072 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 . PRO . 11072 1 2 . ALA . 11072 1 3 . ILE . 11072 1 4 . TYR . 11072 1 5 . ILE . 11072 1 6 . GLY . 11072 1 7 . ALA . 11072 1 8 . THR . 11072 1 9 . VAL . 11072 1 10 . GLY . 11072 1 11 . PRO . 11072 1 12 . SER . 11072 1 13 . VAL . 11072 1 14 . TRP . 11072 1 15 . ALA . 11072 1 16 . TYR . 11072 1 17 . LEU . 11072 1 18 . VAL . 11072 1 19 . ALA . 11072 1 20 . LEU . 11072 1 21 . VAL . 11072 1 22 . GLY . 11072 1 23 . ALA . 11072 1 24 . ALA . 11072 1 25 . ALA . 11072 1 26 . VAL . 11072 1 27 . THR . 11072 1 28 . ALA . 11072 1 29 . ALA . 11072 1 30 . ASN . 11072 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 . PRO 1 1 11072 1 . ALA 2 2 11072 1 . ILE 3 3 11072 1 . TYR 4 4 11072 1 . ILE 5 5 11072 1 . GLY 6 6 11072 1 . ALA 7 7 11072 1 . THR 8 8 11072 1 . VAL 9 9 11072 1 . GLY 10 10 11072 1 . PRO 11 11 11072 1 . SER 12 12 11072 1 . VAL 13 13 11072 1 . TRP 14 14 11072 1 . ALA 15 15 11072 1 . TYR 16 16 11072 1 . LEU 17 17 11072 1 . VAL 18 18 11072 1 . ALA 19 19 11072 1 . LEU 20 20 11072 1 . VAL 21 21 11072 1 . GLY 22 22 11072 1 . ALA 23 23 11072 1 . ALA 24 24 11072 1 . ALA 25 25 11072 1 . VAL 26 26 11072 1 . THR 27 27 11072 1 . ALA 28 28 11072 1 . ALA 29 29 11072 1 . ASN 30 30 11072 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 11072 _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 $big-N . 6853 organism . 'Tachypleus tridentatus' 'Japanese horseshoe crab' . . Eukaryota Metazoa Tachypleus tridentatus . . . . . . . . . . . . . . . . . . . . . 11072 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 11072 _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 $big-N . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11072 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11072 _Sample.ID 1 _Sample.Type micelle _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 'A chain' 'natural abundance' . . 1 $big-N . protein . 0.30 0.35 mM . . . . 11072 1 2 SDS '[U-99% 2H]' . . . . . lipid 100 . . mM . . . . 11072 1 3 'acetic acid' '[U-99% 2H]' . . . . . buffer 50 . . mM . . . . 11072 1 4 'sodium chloride' 'natural abundance' . . . . . salt 20 . . mM . . . . 11072 1 5 H2O . . . . . . solvent 95 . . % . . . . 11072 1 6 D2O . . . . . . solvent 5 . . % . . . . 11072 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 11072 _Sample.ID 2 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'A chain' 'natural abundance' . . 1 $big-N . protein . 0.30 0.35 mM . . . . 11072 2 2 SDS '[U-99% 2H]' . . . . . lipid 100 . . mM . . . . 11072 2 3 'acetic acid' '[U-99% 2H]' . . . . . buffer 50 . . mM . . . . 11072 2 4 'sodium chloride' 'natural abundance' . . . . . salt 20 . . mM . . . . 11072 2 5 D2O . . . . . . solvent 100 . . % . . . . 11072 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 11072 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.5 . pH 11072 1 pressure 1 . atm 11072 1 temperature 303 . K 11072 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 11072 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11072 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11072 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11072 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11072 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11072 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11072 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11072 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11072 3 'peak picking' 11072 3 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 11072 _Software.ID 4 _Software.Name X-PLOR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 11072 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11072 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11072 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11072 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 11072 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 11072 _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 COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11072 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11072 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11072 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11072 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11072 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11072 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 11072 _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 . . . . . . . . . 11072 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 11072 _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 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 11072 1 5 '2D 1H-1H TOCSY' 2 $sample_2 isotropic 11072 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 PRO HA H 1 4.48 0.02 . 1 . . . . 1 PRO HA . 11072 1 2 . 1 1 1 1 PRO HB2 H 1 2.06 0.02 . 1 . . . . 1 PRO HB2 . 11072 1 3 . 1 1 1 1 PRO HB3 H 1 2.51 0.02 . 1 . . . . 1 PRO HB3 . 11072 1 4 . 1 1 1 1 PRO HD2 H 1 3.45 0.02 . 1 . . . . 1 PRO HD2 . 11072 1 5 . 1 1 1 1 PRO HD3 H 1 3.45 0.02 . 1 . . . . 1 PRO HD3 . 11072 1 6 . 1 1 1 1 PRO HG2 H 1 1.97 0.02 . 1 . . . . 1 PRO HG2 . 11072 1 7 . 1 1 1 1 PRO HG3 H 1 2.06 0.02 . 1 . . . . 1 PRO HG3 . 11072 1 8 . 1 1 2 2 ALA H H 1 8.53 0.02 . 1 . . . . 2 ALA H . 11072 1 9 . 1 1 2 2 ALA HA H 1 4.40 0.02 . 1 . . . . 2 ALA HA . 11072 1 10 . 1 1 2 2 ALA HB1 H 1 1.36 0.02 . 1 . . . . 2 ALA HB . 11072 1 11 . 1 1 2 2 ALA HB2 H 1 1.36 0.02 . 1 . . . . 2 ALA HB . 11072 1 12 . 1 1 2 2 ALA HB3 H 1 1.36 0.02 . 1 . . . . 2 ALA HB . 11072 1 13 . 1 1 3 3 ILE H H 1 7.66 0.02 . 1 . . . . 3 ILE H . 11072 1 14 . 1 1 3 3 ILE HA H 1 4.16 0.02 . 1 . . . . 3 ILE HA . 11072 1 15 . 1 1 3 3 ILE HB H 1 1.82 0.02 . 1 . . . . 3 ILE HB . 11072 1 16 . 1 1 3 3 ILE HD11 H 1 0.86 0.02 . 1 . . . . 3 ILE HD1 . 11072 1 17 . 1 1 3 3 ILE HD12 H 1 0.86 0.02 . 1 . . . . 3 ILE HD1 . 11072 1 18 . 1 1 3 3 ILE HD13 H 1 0.86 0.02 . 1 . . . . 3 ILE HD1 . 11072 1 19 . 1 1 3 3 ILE HG12 H 1 1.12 0.02 . 1 . . . . 3 ILE HG12 . 11072 1 20 . 1 1 3 3 ILE HG13 H 1 1.43 0.02 . 1 . . . . 3 ILE HG13 . 11072 1 21 . 1 1 3 3 ILE HG21 H 1 0.86 0.02 . 1 . . . . 3 ILE HG2 . 11072 1 22 . 1 1 3 3 ILE HG22 H 1 0.86 0.02 . 1 . . . . 3 ILE HG2 . 11072 1 23 . 1 1 3 3 ILE HG23 H 1 0.86 0.02 . 1 . . . . 3 ILE HG2 . 11072 1 24 . 1 1 4 4 TYR H H 1 7.95 0.02 . 1 . . . . 4 TYR H . 11072 1 25 . 1 1 4 4 TYR HA H 1 4.65 0.02 . 1 . . . . 4 TYR HA . 11072 1 26 . 1 1 4 4 TYR HB2 H 1 2.97 0.02 . 1 . . . . 4 TYR HB2 . 11072 1 27 . 1 1 4 4 TYR HB3 H 1 3.04 0.02 . 1 . . . . 4 TYR HB3 . 11072 1 28 . 1 1 4 4 TYR HD1 H 1 7.13 0.02 . 1 . . . . 4 TYR HD1 . 11072 1 29 . 1 1 4 4 TYR HD2 H 1 7.13 0.02 . 1 . . . . 4 TYR HD2 . 11072 1 30 . 1 1 4 4 TYR HE1 H 1 6.81 0.02 . 1 . . . . 4 TYR HE1 . 11072 1 31 . 1 1 4 4 TYR HE2 H 1 6.81 0.02 . 1 . . . . 4 TYR HE2 . 11072 1 32 . 1 1 5 5 ILE H H 1 7.86 0.02 . 1 . . . . 5 ILE H . 11072 1 33 . 1 1 5 5 ILE HA H 1 4.10 0.02 . 1 . . . . 5 ILE HA . 11072 1 34 . 1 1 5 5 ILE HB H 1 1.92 0.02 . 1 . . . . 5 ILE HB . 11072 1 35 . 1 1 5 5 ILE HD11 H 1 0.90 0.02 . 1 . . . . 5 ILE HD1 . 11072 1 36 . 1 1 5 5 ILE HD12 H 1 0.90 0.02 . 1 . . . . 5 ILE HD1 . 11072 1 37 . 1 1 5 5 ILE HD13 H 1 0.90 0.02 . 1 . . . . 5 ILE HD1 . 11072 1 38 . 1 1 5 5 ILE HG12 H 1 1.18 0.02 . 1 . . . . 5 ILE HG12 . 11072 1 39 . 1 1 5 5 ILE HG13 H 1 1.48 0.02 . 1 . . . . 5 ILE HG13 . 11072 1 40 . 1 1 5 5 ILE HG21 H 1 0.91 0.02 . 1 . . . . 5 ILE HG2 . 11072 1 41 . 1 1 5 5 ILE HG22 H 1 0.91 0.02 . 1 . . . . 5 ILE HG2 . 11072 1 42 . 1 1 5 5 ILE HG23 H 1 0.91 0.02 . 1 . . . . 5 ILE HG2 . 11072 1 43 . 1 1 6 6 GLY H H 1 7.94 0.02 . 1 . . . . 6 GLY H . 11072 1 44 . 1 1 6 6 GLY HA2 H 1 3.82 0.02 . 1 . . . . 6 GLY HA2 . 11072 1 45 . 1 1 6 6 GLY HA3 H 1 3.91 0.02 . 1 . . . . 6 GLY HA3 . 11072 1 46 . 1 1 7 7 ALA H H 1 7.81 0.02 . 1 . . . . 7 ALA H . 11072 1 47 . 1 1 7 7 ALA HA H 1 4.35 0.02 . 1 . . . . 7 ALA HA . 11072 1 48 . 1 1 7 7 ALA HB1 H 1 1.43 0.02 . 1 . . . . 7 ALA HB . 11072 1 49 . 1 1 7 7 ALA HB2 H 1 1.43 0.02 . 1 . . . . 7 ALA HB . 11072 1 50 . 1 1 7 7 ALA HB3 H 1 1.43 0.02 . 1 . . . . 7 ALA HB . 11072 1 51 . 1 1 8 8 THR H H 1 8.03 0.02 . 1 . . . . 8 THR H . 11072 1 52 . 1 1 8 8 THR HA H 1 4.40 0.02 . 1 . . . . 8 THR HA . 11072 1 53 . 1 1 8 8 THR HB H 1 4.30 0.02 . 1 . . . . 8 THR HB . 11072 1 54 . 1 1 8 8 THR HG21 H 1 1.24 0.02 . 1 . . . . 8 THR HG2 . 11072 1 55 . 1 1 8 8 THR HG22 H 1 1.24 0.02 . 1 . . . . 8 THR HG2 . 11072 1 56 . 1 1 8 8 THR HG23 H 1 1.24 0.02 . 1 . . . . 8 THR HG2 . 11072 1 57 . 1 1 9 9 VAL H H 1 7.99 0.02 . 1 . . . . 9 VAL H . 11072 1 58 . 1 1 9 9 VAL HA H 1 4.14 0.02 . 1 . . . . 9 VAL HA . 11072 1 59 . 1 1 9 9 VAL HB H 1 2.21 0.02 . 1 . . . . 9 VAL HB . 11072 1 60 . 1 1 9 9 VAL HG11 H 1 0.97 0.02 . 1 . . . . 9 VAL HG1 . 11072 1 61 . 1 1 9 9 VAL HG12 H 1 0.97 0.02 . 1 . . . . 9 VAL HG1 . 11072 1 62 . 1 1 9 9 VAL HG13 H 1 0.97 0.02 . 1 . . . . 9 VAL HG1 . 11072 1 63 . 1 1 9 9 VAL HG21 H 1 0.99 0.02 . 1 . . . . 9 VAL HG2 . 11072 1 64 . 1 1 9 9 VAL HG22 H 1 0.99 0.02 . 1 . . . . 9 VAL HG2 . 11072 1 65 . 1 1 9 9 VAL HG23 H 1 0.99 0.02 . 1 . . . . 9 VAL HG2 . 11072 1 66 . 1 1 10 10 GLY H H 1 8.34 0.02 . 1 . . . . 10 GLY H . 11072 1 67 . 1 1 10 10 GLY HA2 H 1 3.90 0.02 . 1 . . . . 10 GLY HA2 . 11072 1 68 . 1 1 10 10 GLY HA3 H 1 4.15 0.02 . 1 . . . . 10 GLY HA3 . 11072 1 69 . 1 1 11 11 PRO HA H 1 4.43 0.02 . 1 . . . . 11 PRO HA . 11072 1 70 . 1 1 11 11 PRO HB2 H 1 2.50 0.02 . 1 . . . . 11 PRO HB2 . 11072 1 71 . 1 1 11 11 PRO HB3 H 1 2.01 0.02 . 1 . . . . 11 PRO HB3 . 11072 1 72 . 1 1 11 11 PRO HD2 H 1 3.68 0.02 . 1 . . . . 11 PRO HD2 . 11072 1 73 . 1 1 11 11 PRO HD3 H 1 3.68 0.02 . 1 . . . . 11 PRO HD3 . 11072 1 74 . 1 1 11 11 PRO HG2 H 1 2.16 0.02 . 1 . . . . 11 PRO HG2 . 11072 1 75 . 1 1 11 11 PRO HG3 H 1 2.16 0.02 . 1 . . . . 11 PRO HG3 . 11072 1 76 . 1 1 12 12 SER H H 1 7.93 0.02 . 1 . . . . 12 SER H . 11072 1 77 . 1 1 12 12 SER HA H 1 4.44 0.02 . 1 . . . . 12 SER HA . 11072 1 78 . 1 1 12 12 SER HB2 H 1 4.11 0.02 . 1 . . . . 12 SER HB2 . 11072 1 79 . 1 1 12 12 SER HB3 H 1 3.97 0.02 . 1 . . . . 12 SER HB3 . 11072 1 80 . 1 1 13 13 VAL H H 1 8.18 0.02 . 1 . . . . 13 VAL H . 11072 1 81 . 1 1 13 13 VAL HA H 1 3.77 0.02 . 1 . . . . 13 VAL HA . 11072 1 82 . 1 1 13 13 VAL HB H 1 2.28 0.02 . 1 . . . . 13 VAL HB . 11072 1 83 . 1 1 13 13 VAL HG11 H 1 1.01 0.02 . 1 . . . . 13 VAL HG1 . 11072 1 84 . 1 1 13 13 VAL HG12 H 1 1.01 0.02 . 1 . . . . 13 VAL HG1 . 11072 1 85 . 1 1 13 13 VAL HG13 H 1 1.01 0.02 . 1 . . . . 13 VAL HG1 . 11072 1 86 . 1 1 13 13 VAL HG21 H 1 1.06 0.02 . 1 . . . . 13 VAL HG2 . 11072 1 87 . 1 1 13 13 VAL HG22 H 1 1.06 0.02 . 1 . . . . 13 VAL HG2 . 11072 1 88 . 1 1 13 13 VAL HG23 H 1 1.06 0.02 . 1 . . . . 13 VAL HG2 . 11072 1 89 . 1 1 14 14 TRP H H 1 8.37 0.02 . 1 . . . . 14 TRP H . 11072 1 90 . 1 1 14 14 TRP HA H 1 4.53 0.02 . 1 . . . . 14 TRP HA . 11072 1 91 . 1 1 14 14 TRP HB2 H 1 3.34 0.02 . 1 . . . . 14 TRP HB2 . 11072 1 92 . 1 1 14 14 TRP HB3 H 1 3.34 0.02 . 1 . . . . 14 TRP HB3 . 11072 1 93 . 1 1 14 14 TRP HD1 H 1 7.20 0.02 . 1 . . . . 14 TRP HD1 . 11072 1 94 . 1 1 14 14 TRP HE3 H 1 7.42 0.02 . 1 . . . . 14 TRP HE3 . 11072 1 95 . 1 1 14 14 TRP HH2 H 1 7.03 0.02 . 1 . . . . 14 TRP HH2 . 11072 1 96 . 1 1 14 14 TRP HZ2 H 1 7.38 0.02 . 1 . . . . 14 TRP HZ2 . 11072 1 97 . 1 1 14 14 TRP HZ3 H 1 6.90 0.02 . 1 . . . . 14 TRP HZ3 . 11072 1 98 . 1 1 15 15 ALA H H 1 7.96 0.02 . 1 . . . . 15 ALA H . 11072 1 99 . 1 1 15 15 ALA HA H 1 3.95 0.02 . 1 . . . . 15 ALA HA . 11072 1 100 . 1 1 15 15 ALA HB1 H 1 1.52 0.02 . 1 . . . . 15 ALA HB . 11072 1 101 . 1 1 15 15 ALA HB2 H 1 1.52 0.02 . 1 . . . . 15 ALA HB . 11072 1 102 . 1 1 15 15 ALA HB3 H 1 1.52 0.02 . 1 . . . . 15 ALA HB . 11072 1 103 . 1 1 16 16 TYR H H 1 7.78 0.02 . 1 . . . . 16 TYR H . 11072 1 104 . 1 1 16 16 TYR HA H 1 4.18 0.02 . 1 . . . . 16 TYR HA . 11072 1 105 . 1 1 16 16 TYR HB2 H 1 3.23 0.02 . 1 . . . . 16 TYR HB2 . 11072 1 106 . 1 1 16 16 TYR HB3 H 1 3.20 0.02 . 1 . . . . 16 TYR HB3 . 11072 1 107 . 1 1 16 16 TYR HD1 H 1 7.05 0.02 . 1 . . . . 16 TYR HD1 . 11072 1 108 . 1 1 16 16 TYR HD2 H 1 7.05 0.02 . 1 . . . . 16 TYR HD2 . 11072 1 109 . 1 1 16 16 TYR HE1 H 1 6.77 0.02 . 1 . . . . 16 TYR HE1 . 11072 1 110 . 1 1 16 16 TYR HE2 H 1 6.77 0.02 . 1 . . . . 16 TYR HE2 . 11072 1 111 . 1 1 17 17 LEU H H 1 8.24 0.02 . 1 . . . . 17 LEU H . 11072 1 112 . 1 1 17 17 LEU HA H 1 3.96 0.02 . 1 . . . . 17 LEU HA . 11072 1 113 . 1 1 17 17 LEU HB2 H 1 1.93 0.02 . 1 . . . . 17 LEU HB2 . 11072 1 114 . 1 1 17 17 LEU HB3 H 1 1.87 0.02 . 1 . . . . 17 LEU HB3 . 11072 1 115 . 1 1 17 17 LEU HG H 1 1.41 0.02 . 1 . . . . 17 LEU HG . 11072 1 116 . 1 1 18 18 VAL H H 1 8.37 0.02 . 1 . . . . 18 VAL H . 11072 1 117 . 1 1 18 18 VAL HA H 1 3.29 0.02 . 1 . . . . 18 VAL HA . 11072 1 118 . 1 1 18 18 VAL HB H 1 1.77 0.02 . 1 . . . . 18 VAL HB . 11072 1 119 . 1 1 18 18 VAL HG11 H 1 0.73 0.02 . 1 . . . . 18 VAL HG1 . 11072 1 120 . 1 1 18 18 VAL HG12 H 1 0.73 0.02 . 1 . . . . 18 VAL HG1 . 11072 1 121 . 1 1 18 18 VAL HG13 H 1 0.73 0.02 . 1 . . . . 18 VAL HG1 . 11072 1 122 . 1 1 18 18 VAL HG21 H 1 0.42 0.02 . 1 . . . . 18 VAL HG2 . 11072 1 123 . 1 1 18 18 VAL HG22 H 1 0.42 0.02 . 1 . . . . 18 VAL HG2 . 11072 1 124 . 1 1 18 18 VAL HG23 H 1 0.42 0.02 . 1 . . . . 18 VAL HG2 . 11072 1 125 . 1 1 19 19 ALA H H 1 7.48 0.02 . 1 . . . . 19 ALA H . 11072 1 126 . 1 1 19 19 ALA HA H 1 4.09 0.02 . 1 . . . . 19 ALA HA . 11072 1 127 . 1 1 19 19 ALA HB1 H 1 1.42 0.02 . 1 . . . . 19 ALA HB . 11072 1 128 . 1 1 19 19 ALA HB2 H 1 1.42 0.02 . 1 . . . . 19 ALA HB . 11072 1 129 . 1 1 19 19 ALA HB3 H 1 1.42 0.02 . 1 . . . . 19 ALA HB . 11072 1 130 . 1 1 20 20 LEU H H 1 7.97 0.02 . 1 . . . . 20 LEU H . 11072 1 131 . 1 1 20 20 LEU HA H 1 4.03 0.02 . 1 . . . . 20 LEU HA . 11072 1 132 . 1 1 20 20 LEU HB2 H 1 1.68 0.02 . 1 . . . . 20 LEU HB2 . 11072 1 133 . 1 1 20 20 LEU HB3 H 1 1.68 0.02 . 1 . . . . 20 LEU HB3 . 11072 1 134 . 1 1 20 20 LEU HD11 H 1 0.88 0.02 . 1 . . . . 20 LEU HD1 . 11072 1 135 . 1 1 20 20 LEU HD12 H 1 0.88 0.02 . 1 . . . . 20 LEU HD1 . 11072 1 136 . 1 1 20 20 LEU HD13 H 1 0.88 0.02 . 1 . . . . 20 LEU HD1 . 11072 1 137 . 1 1 20 20 LEU HD21 H 1 0.86 0.02 . 1 . . . . 20 LEU HD2 . 11072 1 138 . 1 1 20 20 LEU HD22 H 1 0.86 0.02 . 1 . . . . 20 LEU HD2 . 11072 1 139 . 1 1 20 20 LEU HD23 H 1 0.86 0.02 . 1 . . . . 20 LEU HD2 . 11072 1 140 . 1 1 20 20 LEU HG H 1 1.60 0.02 . 1 . . . . 20 LEU HG . 11072 1 141 . 1 1 21 21 VAL H H 1 8.21 0.02 . 1 . . . . 21 VAL H . 11072 1 142 . 1 1 21 21 VAL HA H 1 3.68 0.02 . 1 . . . . 21 VAL HA . 11072 1 143 . 1 1 21 21 VAL HB H 1 2.12 0.02 . 1 . . . . 21 VAL HB . 11072 1 144 . 1 1 21 21 VAL HG11 H 1 0.96 0.02 . 1 . . . . 21 VAL HG1 . 11072 1 145 . 1 1 21 21 VAL HG12 H 1 0.96 0.02 . 1 . . . . 21 VAL HG1 . 11072 1 146 . 1 1 21 21 VAL HG13 H 1 0.96 0.02 . 1 . . . . 21 VAL HG1 . 11072 1 147 . 1 1 21 21 VAL HG21 H 1 1.00 0.02 . 1 . . . . 21 VAL HG2 . 11072 1 148 . 1 1 21 21 VAL HG22 H 1 1.00 0.02 . 1 . . . . 21 VAL HG2 . 11072 1 149 . 1 1 21 21 VAL HG23 H 1 1.00 0.02 . 1 . . . . 21 VAL HG2 . 11072 1 150 . 1 1 22 22 GLY H H 1 8.11 0.02 . 1 . . . . 22 GLY H . 11072 1 151 . 1 1 22 22 GLY HA2 H 1 3.87 0.02 . 1 . . . . 22 GLY HA2 . 11072 1 152 . 1 1 22 22 GLY HA3 H 1 3.85 0.02 . 1 . . . . 22 GLY HA3 . 11072 1 153 . 1 1 23 23 ALA H H 1 7.76 0.02 . 1 . . . . 23 ALA H . 11072 1 154 . 1 1 23 23 ALA HA H 1 4.26 0.02 . 1 . . . . 23 ALA HA . 11072 1 155 . 1 1 23 23 ALA HB1 H 1 1.48 0.02 . 1 . . . . 23 ALA HB . 11072 1 156 . 1 1 23 23 ALA HB2 H 1 1.48 0.02 . 1 . . . . 23 ALA HB . 11072 1 157 . 1 1 23 23 ALA HB3 H 1 1.48 0.02 . 1 . . . . 23 ALA HB . 11072 1 158 . 1 1 24 24 ALA H H 1 7.96 0.02 . 1 . . . . 24 ALA H . 11072 1 159 . 1 1 24 24 ALA HA H 1 4.20 0.02 . 1 . . . . 24 ALA HA . 11072 1 160 . 1 1 24 24 ALA HB1 H 1 1.49 0.02 . 1 . . . . 24 ALA HB . 11072 1 161 . 1 1 24 24 ALA HB2 H 1 1.49 0.02 . 1 . . . . 24 ALA HB . 11072 1 162 . 1 1 24 24 ALA HB3 H 1 1.49 0.02 . 1 . . . . 24 ALA HB . 11072 1 163 . 1 1 25 25 ALA H H 1 8.19 0.02 . 1 . . . . 25 ALA H . 11072 1 164 . 1 1 25 25 ALA HA H 1 4.20 0.02 . 1 . . . . 25 ALA HA . 11072 1 165 . 1 1 25 25 ALA HB1 H 1 1.47 0.02 . 1 . . . . 25 ALA HB . 11072 1 166 . 1 1 25 25 ALA HB2 H 1 1.47 0.02 . 1 . . . . 25 ALA HB . 11072 1 167 . 1 1 25 25 ALA HB3 H 1 1.47 0.02 . 1 . . . . 25 ALA HB . 11072 1 168 . 1 1 26 26 VAL H H 1 7.70 0.02 . 1 . . . . 26 VAL H . 11072 1 169 . 1 1 26 26 VAL HA H 1 4.02 0.02 . 1 . . . . 26 VAL HA . 11072 1 170 . 1 1 26 26 VAL HB H 1 2.21 0.02 . 1 . . . . 26 VAL HB . 11072 1 171 . 1 1 26 26 VAL HG11 H 1 0.99 0.02 . 1 . . . . 26 VAL HG1 . 11072 1 172 . 1 1 26 26 VAL HG12 H 1 0.99 0.02 . 1 . . . . 26 VAL HG1 . 11072 1 173 . 1 1 26 26 VAL HG13 H 1 0.99 0.02 . 1 . . . . 26 VAL HG1 . 11072 1 174 . 1 1 26 26 VAL HG21 H 1 1.03 0.02 . 1 . . . . 26 VAL HG2 . 11072 1 175 . 1 1 26 26 VAL HG22 H 1 1.03 0.02 . 1 . . . . 26 VAL HG2 . 11072 1 176 . 1 1 26 26 VAL HG23 H 1 1.03 0.02 . 1 . . . . 26 VAL HG2 . 11072 1 177 . 1 1 27 27 THR H H 1 7.87 0.02 . 1 . . . . 27 THR H . 11072 1 178 . 1 1 27 27 THR HA H 1 4.23 0.02 . 1 . . . . 27 THR HA . 11072 1 179 . 1 1 27 27 THR HB H 1 4.28 0.02 . 1 . . . . 27 THR HB . 11072 1 180 . 1 1 27 27 THR HG21 H 1 1.24 0.02 . 1 . . . . 27 THR HG2 . 11072 1 181 . 1 1 27 27 THR HG22 H 1 1.24 0.02 . 1 . . . . 27 THR HG2 . 11072 1 182 . 1 1 27 27 THR HG23 H 1 1.24 0.02 . 1 . . . . 27 THR HG2 . 11072 1 183 . 1 1 28 28 ALA H H 1 8.06 0.02 . 1 . . . . 28 ALA H . 11072 1 184 . 1 1 28 28 ALA HA H 1 4.28 0.02 . 1 . . . . 28 ALA HA . 11072 1 185 . 1 1 28 28 ALA HB1 H 1 1.43 0.02 . 1 . . . . 28 ALA HB . 11072 1 186 . 1 1 28 28 ALA HB2 H 1 1.43 0.02 . 1 . . . . 28 ALA HB . 11072 1 187 . 1 1 28 28 ALA HB3 H 1 1.43 0.02 . 1 . . . . 28 ALA HB . 11072 1 188 . 1 1 29 29 ALA H H 1 7.91 0.02 . 1 . . . . 29 ALA H . 11072 1 189 . 1 1 29 29 ALA HA H 1 4.31 0.02 . 1 . . . . 29 ALA HA . 11072 1 190 . 1 1 29 29 ALA HB1 H 1 1.42 0.02 . 1 . . . . 29 ALA HB . 11072 1 191 . 1 1 29 29 ALA HB2 H 1 1.42 0.02 . 1 . . . . 29 ALA HB . 11072 1 192 . 1 1 29 29 ALA HB3 H 1 1.42 0.02 . 1 . . . . 29 ALA HB . 11072 1 193 . 1 1 30 30 ASN H H 1 7.96 0.02 . 1 . . . . 30 ASN H . 11072 1 194 . 1 1 30 30 ASN HB2 H 1 2.78 0.02 . 1 . . . . 30 ASN HB2 . 11072 1 195 . 1 1 30 30 ASN HB3 H 1 2.86 0.02 . 1 . . . . 30 ASN HB3 . 11072 1 stop_ save_