data_17152 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17152 _Entry.Title ; Helical hairpin structure of a novel antimicrobial peptide EcAMP1 from seeds of barnyard grass (Echinochloa crus-galli) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-27 _Entry.Accession_date 2010-08-27 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Micromolar concentrations of EcAMP1 were shown to inhibit growth of several fungal phytopathogens.' _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 Svetlana Nolde . B. . 17152 2 Nikolay Barinov . A. . 17152 3 Tamara Balashova . A. . 17152 4 Alexander Arseniev . S. . 17152 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 1 'not applicable' 'not applicable' . 17152 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antifungal peptide' . 17152 'antimicrobial peptide' . 17152 'disulfide-stabilized helical hairpin' . 17152 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17152 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 227 17152 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-05-18 2010-08-27 update BMRB 'update entry citation' 17152 1 . . 2011-05-04 2010-08-27 original author 'original release' 17152 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L2R 'BMRB Entry Tracking System' 17152 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17152 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21561864 _Citation.Full_citation . _Citation.Title 'Disulfide-stabilized helical hairpin structure and activity of a novel antifungal peptide EcAMP1 from seeds of barnyard grass (Echinochloa crus-galli).' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 286 _Citation.Journal_issue 28 _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 25145 _Citation.Page_last 25153 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Svetlana Nolde . B. . 17152 1 2 Alexander Vassilevski . A. . 17152 1 3 Eugene Rogozhin . A. . 17152 1 4 Nikolay Barinov . A. . 17152 1 5 Tamara Balashova . A. . 17152 1 6 Olga Samsonova . V. . 17152 1 7 Yuri Baranov . V. . 17152 1 8 Alexey Feofanov . V. . 17152 1 9 Tsezi Egorov . A. . 17152 1 10 Alexander Arseniev . S. . 17152 1 11 Eugene Grishin . V. . 17152 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antifungal peptide' 17152 1 'antimicrobial peptide' 17152 1 'disulfide-stabilized helical hairpin' 17152 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17152 _Assembly.ID 1 _Assembly.Name EcAMP1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _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 EcAMP1 1 $EcAMP1 A . yes native no no . . . 17152 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 29 29 SG . . 29 CYS SG . . 29 CYS SG 17152 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 25 25 SG . . 25 CYS SG . . 25 CYS SG 17152 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 1 1 CYS 25 25 HG . 25 CYS HG 17152 1 . . 1 1 CYS 29 29 HG . 29 CYS HG 17152 1 . . 1 1 CYS 7 7 HG . 7 CYS HG 17152 1 . . 1 1 CYS 11 11 HG . 11 CYS HG 17152 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EcAMP1 _Entity.Sf_category entity _Entity.Sf_framecode EcAMP1 _Entity.Entry_ID 17152 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name EcAMP1 _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 ; GSGRGSCRSQCMRRHEDEPW RVQECVSQCRRRRGGGD ; _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 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4288.794 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 PDB 2L2R . "Helical Hairpin Structure Of A Novel Antimicrobial Peptide Ecamp1 From Seeds Of Barnyard Grass (Echinochloa Crus-Galli)" . . . . . 100.00 37 100.00 100.00 1.87e-15 . . . . 17152 1 2 no GB AFU90746 . "antimicrobial peptide polyprotein, partial [Echinochloa crus-galli]" . . . . . 100.00 87 100.00 100.00 2.86e-15 . . . . 17152 1 3 no GB AFU90747 . "antimicrobial peptide polyprotein, partial [Echinochloa crus-galli]" . . . . . 100.00 87 100.00 100.00 2.57e-15 . . . . 17152 1 4 no GB AFU90748 . "antimicrobial peptide polyprotein, partial [Echinochloa crus-galli]" . . . . . 100.00 87 97.30 97.30 1.38e-14 . . . . 17152 1 5 no GB AFU90750 . "antimicrobial peptide polyprotein, partial [Echinochloa crus-galli]" . . . . . 59.46 92 100.00 100.00 1.52e-05 . . . . 17152 1 6 no GB AFU90751 . "antimicrobial peptide polyprotein, partial [Echinochloa crus-galli]" . . . . . 59.46 92 100.00 100.00 1.52e-05 . . . . 17152 1 7 no SP B3EWR6 . "RecName: Full=Antimicrobial peptides; Contains: RecName: Full=Antimicrobial peptide 1; Short=EcAMP1; Contains: RecName: Full=An" . . . . . 100.00 361 100.00 100.00 5.12e-14 . . . . 17152 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'antimicrobial peptide' 17152 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 . 17152 1 2 . SER . 17152 1 3 . GLY . 17152 1 4 . ARG . 17152 1 5 . GLY . 17152 1 6 . SER . 17152 1 7 . CYS . 17152 1 8 . ARG . 17152 1 9 . SER . 17152 1 10 . GLN . 17152 1 11 . CYS . 17152 1 12 . MET . 17152 1 13 . ARG . 17152 1 14 . ARG . 17152 1 15 . HIS . 17152 1 16 . GLU . 17152 1 17 . ASP . 17152 1 18 . GLU . 17152 1 19 . PRO . 17152 1 20 . TRP . 17152 1 21 . ARG . 17152 1 22 . VAL . 17152 1 23 . GLN . 17152 1 24 . GLU . 17152 1 25 . CYS . 17152 1 26 . VAL . 17152 1 27 . SER . 17152 1 28 . GLN . 17152 1 29 . CYS . 17152 1 30 . ARG . 17152 1 31 . ARG . 17152 1 32 . ARG . 17152 1 33 . ARG . 17152 1 34 . GLY . 17152 1 35 . GLY . 17152 1 36 . GLY . 17152 1 37 . ASP . 17152 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 17152 1 . SER 2 2 17152 1 . GLY 3 3 17152 1 . ARG 4 4 17152 1 . GLY 5 5 17152 1 . SER 6 6 17152 1 . CYS 7 7 17152 1 . ARG 8 8 17152 1 . SER 9 9 17152 1 . GLN 10 10 17152 1 . CYS 11 11 17152 1 . MET 12 12 17152 1 . ARG 13 13 17152 1 . ARG 14 14 17152 1 . HIS 15 15 17152 1 . GLU 16 16 17152 1 . ASP 17 17 17152 1 . GLU 18 18 17152 1 . PRO 19 19 17152 1 . TRP 20 20 17152 1 . ARG 21 21 17152 1 . VAL 22 22 17152 1 . GLN 23 23 17152 1 . GLU 24 24 17152 1 . CYS 25 25 17152 1 . VAL 26 26 17152 1 . SER 27 27 17152 1 . GLN 28 28 17152 1 . CYS 29 29 17152 1 . ARG 30 30 17152 1 . ARG 31 31 17152 1 . ARG 32 32 17152 1 . ARG 33 33 17152 1 . GLY 34 34 17152 1 . GLY 35 35 17152 1 . GLY 36 36 17152 1 . ASP 37 37 17152 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 17152 _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 $EcAMP1 . 90397 organism . 'Echinochloa crus-galli' 'Barnyard grass' . . Eukaryota Viridiplantae Echinochloa crus-galli . . . . . . . . . . . . . . . . . . 'Seeds of Echinochloa crus-galli (L.) P. Beauv. (family Poaceae)' . . 17152 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 17152 _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 $EcAMP1 . 'purified from the natural source' 'Echinochloa crusgalli' 'Barnyard grass' . 90397 Echinochloa crusgalli . . . . . . . . . . . . . . . . . . . . . . . 17152 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17152 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EcAMP1 'natural abundance' . . 1 $EcAMP1 . . 0.7 . . mg/ml . . . . 17152 1 2 KOH 'natural abundance' . . . . . . 10 . . mM . . . . 17152 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17152 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17152 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 17152 _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' 10 . mM 17152 1 pH 6.62 . pH 17152 1 pressure 1 . atm 17152 1 temperature 293 . K 17152 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17152 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17152 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17152 1 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 17152 _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 17152 _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 . . . 17152 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 17152 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17152 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17152 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17152 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 17152 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.85 internal direct 1.000000000 . . . . . . . . . 17152 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 17152 _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' . . . 17152 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 GLY HA2 H 1 3.936 0.020 . 1 . . . . 1 GLY QA . 17152 1 2 . 1 1 1 1 GLY HA3 H 1 3.936 0.020 . 1 . . . . 1 GLY QA . 17152 1 3 . 1 1 2 2 SER H H 1 8.761 0.020 . 1 . . . . 2 SER H . 17152 1 4 . 1 1 2 2 SER HA H 1 4.570 0.020 . 1 . . . . 2 SER HA . 17152 1 5 . 1 1 2 2 SER HB2 H 1 3.914 0.020 . 2 . . . . 2 SER HB2 . 17152 1 6 . 1 1 2 2 SER HB3 H 1 3.944 0.020 . 2 . . . . 2 SER HB3 . 17152 1 7 . 1 1 3 3 GLY H H 1 8.670 0.020 . 1 . . . . 3 GLY H . 17152 1 8 . 1 1 3 3 GLY HA2 H 1 4.013 0.020 . 2 . . . . 3 GLY HA2 . 17152 1 9 . 1 1 3 3 GLY HA3 H 1 4.004 0.020 . 2 . . . . 3 GLY HA3 . 17152 1 10 . 1 1 4 4 ARG H H 1 8.454 0.020 . 1 . . . . 4 ARG H . 17152 1 11 . 1 1 4 4 ARG HA H 1 4.350 0.020 . 1 . . . . 4 ARG HA . 17152 1 12 . 1 1 4 4 ARG HB2 H 1 1.794 0.020 . 2 . . . . 4 ARG HB2 . 17152 1 13 . 1 1 4 4 ARG HB3 H 1 1.885 0.020 . 2 . . . . 4 ARG HB3 . 17152 1 14 . 1 1 4 4 ARG HD2 H 1 3.205 0.020 . 1 . . . . 4 ARG QD . 17152 1 15 . 1 1 4 4 ARG HD3 H 1 3.205 0.020 . 1 . . . . 4 ARG QD . 17152 1 16 . 1 1 4 4 ARG HG2 H 1 1.698 0.020 . 2 . . . . 4 ARG HG2 . 17152 1 17 . 1 1 4 4 ARG HG3 H 1 1.667 0.020 . 2 . . . . 4 ARG HG3 . 17152 1 18 . 1 1 5 5 GLY H H 1 8.603 0.020 . 1 . . . . 5 GLY H . 17152 1 19 . 1 1 5 5 GLY HA2 H 1 4.055 0.020 . 2 . . . . 5 GLY HA2 . 17152 1 20 . 1 1 5 5 GLY HA3 H 1 4.006 0.020 . 2 . . . . 5 GLY HA3 . 17152 1 21 . 1 1 6 6 SER H H 1 8.449 0.020 . 1 . . . . 6 SER H . 17152 1 22 . 1 1 6 6 SER HA H 1 4.489 0.020 . 1 . . . . 6 SER HA . 17152 1 23 . 1 1 6 6 SER HB2 H 1 4.279 0.020 . 1 . . . . 6 SER HB2 . 17152 1 24 . 1 1 6 6 SER HB3 H 1 4.039 0.020 . 1 . . . . 6 SER HB3 . 17152 1 25 . 1 1 7 7 CYS H H 1 9.917 0.020 . 1 . . . . 7 CYS H . 17152 1 26 . 1 1 7 7 CYS HA H 1 4.458 0.020 . 1 . . . . 7 CYS HA . 17152 1 27 . 1 1 7 7 CYS HB2 H 1 3.321 0.020 . 1 . . . . 7 CYS HB2 . 17152 1 28 . 1 1 7 7 CYS HB3 H 1 2.849 0.020 . 1 . . . . 7 CYS HB3 . 17152 1 29 . 1 1 8 8 ARG H H 1 9.001 0.020 . 1 . . . . 8 ARG H . 17152 1 30 . 1 1 8 8 ARG HA H 1 3.767 0.020 . 1 . . . . 8 ARG HA . 17152 1 31 . 1 1 8 8 ARG HB2 H 1 1.834 0.020 . 1 . . . . 8 ARG HB2 . 17152 1 32 . 1 1 8 8 ARG HB3 H 1 1.788 0.020 . 1 . . . . 8 ARG HB3 . 17152 1 33 . 1 1 8 8 ARG HD2 H 1 3.214 0.020 . 1 . . . . 8 ARG QD . 17152 1 34 . 1 1 8 8 ARG HD3 H 1 3.214 0.020 . 1 . . . . 8 ARG QD . 17152 1 35 . 1 1 8 8 ARG HE H 1 7.399 0.020 . 1 . . . . 8 ARG HE . 17152 1 36 . 1 1 8 8 ARG HG2 H 1 1.572 0.020 . 1 . . . . 8 ARG QG . 17152 1 37 . 1 1 8 8 ARG HG3 H 1 1.572 0.020 . 1 . . . . 8 ARG QG . 17152 1 38 . 1 1 9 9 SER H H 1 8.157 0.020 . 1 . . . . 9 SER H . 17152 1 39 . 1 1 9 9 SER HA H 1 4.151 0.020 . 1 . . . . 9 SER HA . 17152 1 40 . 1 1 9 9 SER HB2 H 1 3.944 0.020 . 1 . . . . 9 SER QB . 17152 1 41 . 1 1 9 9 SER HB3 H 1 3.944 0.020 . 1 . . . . 9 SER QB . 17152 1 42 . 1 1 10 10 GLN H H 1 8.341 0.020 . 1 . . . . 10 GLN H . 17152 1 43 . 1 1 10 10 GLN HA H 1 4.077 0.020 . 1 . . . . 10 GLN HA . 17152 1 44 . 1 1 10 10 GLN HB2 H 1 2.217 0.020 . 1 . . . . 10 GLN HB2 . 17152 1 45 . 1 1 10 10 GLN HB3 H 1 2.132 0.020 . 1 . . . . 10 GLN HB3 . 17152 1 46 . 1 1 10 10 GLN HE21 H 1 7.175 0.020 . 1 . . . . 10 GLN HE21 . 17152 1 47 . 1 1 10 10 GLN HE22 H 1 6.847 0.020 . 1 . . . . 10 GLN HE22 . 17152 1 48 . 1 1 10 10 GLN HG2 H 1 2.503 0.020 . 1 . . . . 10 GLN HG2 . 17152 1 49 . 1 1 10 10 GLN HG3 H 1 2.366 0.020 . 1 . . . . 10 GLN HG3 . 17152 1 50 . 1 1 11 11 CYS H H 1 8.445 0.020 . 1 . . . . 11 CYS H . 17152 1 51 . 1 1 11 11 CYS HA H 1 4.408 0.020 . 1 . . . . 11 CYS HA . 17152 1 52 . 1 1 11 11 CYS HB2 H 1 3.186 0.020 . 1 . . . . 11 CYS HB2 . 17152 1 53 . 1 1 11 11 CYS HB3 H 1 2.880 0.020 . 1 . . . . 11 CYS HB3 . 17152 1 54 . 1 1 12 12 MET H H 1 8.564 0.020 . 1 . . . . 12 MET H . 17152 1 55 . 1 1 12 12 MET HA H 1 4.059 0.020 . 1 . . . . 12 MET HA . 17152 1 56 . 1 1 12 12 MET HB2 H 1 2.125 0.020 . 1 . . . . 12 MET QB . 17152 1 57 . 1 1 12 12 MET HB3 H 1 2.125 0.020 . 1 . . . . 12 MET QB . 17152 1 58 . 1 1 12 12 MET HE1 H 1 2.116 0.020 . 1 . . . . 12 MET QE . 17152 1 59 . 1 1 12 12 MET HE2 H 1 2.116 0.020 . 1 . . . . 12 MET QE . 17152 1 60 . 1 1 12 12 MET HE3 H 1 2.116 0.020 . 1 . . . . 12 MET QE . 17152 1 61 . 1 1 12 12 MET HG2 H 1 2.573 0.020 . 1 . . . . 12 MET HG2 . 17152 1 62 . 1 1 12 12 MET HG3 H 1 2.730 0.020 . 1 . . . . 12 MET HG3 . 17152 1 63 . 1 1 13 13 ARG H H 1 7.324 0.020 . 1 . . . . 13 ARG H . 17152 1 64 . 1 1 13 13 ARG HA H 1 4.233 0.020 . 1 . . . . 13 ARG HA . 17152 1 65 . 1 1 13 13 ARG HB2 H 1 1.889 0.020 . 1 . . . . 13 ARG QB . 17152 1 66 . 1 1 13 13 ARG HB3 H 1 1.889 0.020 . 1 . . . . 13 ARG QB . 17152 1 67 . 1 1 13 13 ARG HD2 H 1 3.237 0.020 . 1 . . . . 13 ARG QD . 17152 1 68 . 1 1 13 13 ARG HD3 H 1 3.237 0.020 . 1 . . . . 13 ARG QD . 17152 1 69 . 1 1 13 13 ARG HG2 H 1 1.738 0.020 . 2 . . . . 13 ARG HG2 . 17152 1 70 . 1 1 13 13 ARG HG3 H 1 1.700 0.020 . 2 . . . . 13 ARG HG3 . 17152 1 71 . 1 1 14 14 ARG H H 1 7.860 0.020 . 1 . . . . 14 ARG H . 17152 1 72 . 1 1 14 14 ARG HA H 1 3.985 0.020 . 1 . . . . 14 ARG HA . 17152 1 73 . 1 1 14 14 ARG HB2 H 1 1.748 0.020 . 1 . . . . 14 ARG HB2 . 17152 1 74 . 1 1 14 14 ARG HB3 H 1 1.443 0.020 . 1 . . . . 14 ARG HB3 . 17152 1 75 . 1 1 14 14 ARG HD2 H 1 3.009 0.020 . 1 . . . . 14 ARG QD . 17152 1 76 . 1 1 14 14 ARG HD3 H 1 3.009 0.020 . 1 . . . . 14 ARG QD . 17152 1 77 . 1 1 14 14 ARG HE H 1 7.122 0.020 . 1 . . . . 14 ARG HE . 17152 1 78 . 1 1 14 14 ARG HG2 H 1 1.077 0.020 . 2 . . . . 14 ARG HG2 . 17152 1 79 . 1 1 14 14 ARG HG3 H 1 0.937 0.020 . 2 . . . . 14 ARG HG3 . 17152 1 80 . 1 1 15 15 HIS H H 1 7.554 0.020 . 1 . . . . 15 HIS H . 17152 1 81 . 1 1 15 15 HIS HA H 1 5.015 0.020 . 1 . . . . 15 HIS HA . 17152 1 82 . 1 1 15 15 HIS HB2 H 1 2.686 0.020 . 1 . . . . 15 HIS HB2 . 17152 1 83 . 1 1 15 15 HIS HB3 H 1 3.372 0.020 . 1 . . . . 15 HIS HB3 . 17152 1 84 . 1 1 15 15 HIS HD2 H 1 6.667 0.020 . 1 . . . . 15 HIS HD2 . 17152 1 85 . 1 1 16 16 GLU H H 1 7.192 0.020 . 1 . . . . 16 GLU H . 17152 1 86 . 1 1 16 16 GLU HA H 1 4.006 0.020 . 1 . . . . 16 GLU HA . 17152 1 87 . 1 1 16 16 GLU HB2 H 1 2.167 0.020 . 1 . . . . 16 GLU HB2 . 17152 1 88 . 1 1 16 16 GLU HB3 H 1 2.038 0.020 . 1 . . . . 16 GLU HB3 . 17152 1 89 . 1 1 16 16 GLU HG2 H 1 2.376 0.020 . 2 . . . . 16 GLU HG2 . 17152 1 90 . 1 1 16 16 GLU HG3 H 1 2.301 0.020 . 2 . . . . 16 GLU HG3 . 17152 1 91 . 1 1 17 17 ASP H H 1 8.606 0.020 . 1 . . . . 17 ASP H . 17152 1 92 . 1 1 17 17 ASP HA H 1 4.642 0.020 . 1 . . . . 17 ASP HA . 17152 1 93 . 1 1 17 17 ASP HB2 H 1 2.695 0.020 . 2 . . . . 17 ASP HB2 . 17152 1 94 . 1 1 17 17 ASP HB3 H 1 2.815 0.020 . 2 . . . . 17 ASP HB3 . 17152 1 95 . 1 1 18 18 GLU H H 1 7.311 0.020 . 1 . . . . 18 GLU H . 17152 1 96 . 1 1 18 18 GLU HA H 1 3.843 0.020 . 1 . . . . 18 GLU HA . 17152 1 97 . 1 1 18 18 GLU HB2 H 1 1.560 0.020 . 2 . . . . 18 GLU HB2 . 17152 1 98 . 1 1 18 18 GLU HB3 H 1 0.858 0.020 . 2 . . . . 18 GLU HB3 . 17152 1 99 . 1 1 18 18 GLU HG2 H 1 2.136 0.020 . 2 . . . . 18 GLU HG2 . 17152 1 100 . 1 1 18 18 GLU HG3 H 1 2.064 0.020 . 2 . . . . 18 GLU HG3 . 17152 1 101 . 1 1 19 19 PRO HA H 1 4.286 0.020 . 1 . . . . 19 PRO HA . 17152 1 102 . 1 1 19 19 PRO HB2 H 1 2.420 0.020 . 1 . . . . 19 PRO QB . 17152 1 103 . 1 1 19 19 PRO HB3 H 1 2.420 0.020 . 1 . . . . 19 PRO QB . 17152 1 104 . 1 1 19 19 PRO HD2 H 1 3.566 0.020 . 1 . . . . 19 PRO HD2 . 17152 1 105 . 1 1 19 19 PRO HD3 H 1 3.381 0.020 . 1 . . . . 19 PRO HD3 . 17152 1 106 . 1 1 19 19 PRO HG2 H 1 2.147 0.020 . 1 . . . . 19 PRO HG2 . 17152 1 107 . 1 1 19 19 PRO HG3 H 1 2.208 0.020 . 1 . . . . 19 PRO HG3 . 17152 1 108 . 1 1 20 20 TRP H H 1 7.244 0.020 . 1 . . . . 20 TRP H . 17152 1 109 . 1 1 20 20 TRP HA H 1 4.678 0.020 . 1 . . . . 20 TRP HA . 17152 1 110 . 1 1 20 20 TRP HB2 H 1 3.435 0.020 . 1 . . . . 20 TRP HB2 . 17152 1 111 . 1 1 20 20 TRP HB3 H 1 3.522 0.020 . 1 . . . . 20 TRP HB3 . 17152 1 112 . 1 1 20 20 TRP HD1 H 1 7.295 0.020 . 1 . . . . 20 TRP HD1 . 17152 1 113 . 1 1 20 20 TRP HE1 H 1 10.605 0.020 . 1 . . . . 20 TRP HE1 . 17152 1 114 . 1 1 20 20 TRP HE3 H 1 7.721 0.020 . 1 . . . . 20 TRP HE3 . 17152 1 115 . 1 1 20 20 TRP HH2 H 1 7.441 0.020 . 1 . . . . 20 TRP HH2 . 17152 1 116 . 1 1 20 20 TRP HZ2 H 1 7.651 0.020 . 1 . . . . 20 TRP HZ2 . 17152 1 117 . 1 1 20 20 TRP HZ3 H 1 7.360 0.020 . 1 . . . . 20 TRP HZ3 . 17152 1 118 . 1 1 21 21 ARG H H 1 7.626 0.020 . 1 . . . . 21 ARG H . 17152 1 119 . 1 1 21 21 ARG HA H 1 4.089 0.020 . 1 . . . . 21 ARG HA . 17152 1 120 . 1 1 21 21 ARG HB2 H 1 0.938 0.020 . 1 . . . . 21 ARG HB2 . 17152 1 121 . 1 1 21 21 ARG HB3 H 1 1.050 0.020 . 1 . . . . 21 ARG HB3 . 17152 1 122 . 1 1 21 21 ARG HD2 H 1 2.902 0.020 . 2 . . . . 21 ARG HD2 . 17152 1 123 . 1 1 21 21 ARG HD3 H 1 2.743 0.020 . 2 . . . . 21 ARG HD3 . 17152 1 124 . 1 1 21 21 ARG HE H 1 7.167 0.020 . 1 . . . . 21 ARG HE . 17152 1 125 . 1 1 21 21 ARG HG2 H 1 0.737 0.020 . 1 . . . . 21 ARG HG2 . 17152 1 126 . 1 1 21 21 ARG HG3 H 1 0.816 0.020 . 1 . . . . 21 ARG HG3 . 17152 1 127 . 1 1 22 22 VAL H H 1 7.414 0.020 . 1 . . . . 22 VAL H . 17152 1 128 . 1 1 22 22 VAL HA H 1 3.292 0.020 . 1 . . . . 22 VAL HA . 17152 1 129 . 1 1 22 22 VAL HB H 1 2.203 0.020 . 1 . . . . 22 VAL HB . 17152 1 130 . 1 1 22 22 VAL HG11 H 1 0.895 0.020 . 1 . . . . 22 VAL QG1 . 17152 1 131 . 1 1 22 22 VAL HG12 H 1 0.895 0.020 . 1 . . . . 22 VAL QG1 . 17152 1 132 . 1 1 22 22 VAL HG13 H 1 0.895 0.020 . 1 . . . . 22 VAL QG1 . 17152 1 133 . 1 1 22 22 VAL HG21 H 1 1.107 0.020 . 1 . . . . 22 VAL QG2 . 17152 1 134 . 1 1 22 22 VAL HG22 H 1 1.107 0.020 . 1 . . . . 22 VAL QG2 . 17152 1 135 . 1 1 22 22 VAL HG23 H 1 1.107 0.020 . 1 . . . . 22 VAL QG2 . 17152 1 136 . 1 1 23 23 GLN H H 1 8.638 0.020 . 1 . . . . 23 GLN H . 17152 1 137 . 1 1 23 23 GLN HA H 1 4.006 0.020 . 1 . . . . 23 GLN HA . 17152 1 138 . 1 1 23 23 GLN HB2 H 1 2.204 0.020 . 1 . . . . 23 GLN HB2 . 17152 1 139 . 1 1 23 23 GLN HB3 H 1 2.157 0.020 . 1 . . . . 23 GLN HB3 . 17152 1 140 . 1 1 23 23 GLN HE21 H 1 7.572 0.020 . 1 . . . . 23 GLN HE21 . 17152 1 141 . 1 1 23 23 GLN HE22 H 1 6.915 0.020 . 1 . . . . 23 GLN HE22 . 17152 1 142 . 1 1 23 23 GLN HG2 H 1 2.472 0.020 . 1 . . . . 23 GLN QG . 17152 1 143 . 1 1 23 23 GLN HG3 H 1 2.472 0.020 . 1 . . . . 23 GLN QG . 17152 1 144 . 1 1 24 24 GLU H H 1 8.612 0.020 . 1 . . . . 24 GLU H . 17152 1 145 . 1 1 24 24 GLU HA H 1 4.228 0.020 . 1 . . . . 24 GLU HA . 17152 1 146 . 1 1 24 24 GLU HB2 H 1 2.107 0.020 . 1 . . . . 24 GLU HB2 . 17152 1 147 . 1 1 24 24 GLU HB3 H 1 1.979 0.020 . 1 . . . . 24 GLU HB3 . 17152 1 148 . 1 1 24 24 GLU HG2 H 1 2.325 0.020 . 1 . . . . 24 GLU QG . 17152 1 149 . 1 1 24 24 GLU HG3 H 1 2.325 0.020 . 1 . . . . 24 GLU QG . 17152 1 150 . 1 1 25 25 CYS H H 1 7.628 0.020 . 1 . . . . 25 CYS H . 17152 1 151 . 1 1 25 25 CYS HA H 1 4.362 0.020 . 1 . . . . 25 CYS HA . 17152 1 152 . 1 1 25 25 CYS HB2 H 1 3.278 0.020 . 1 . . . . 25 CYS HB2 . 17152 1 153 . 1 1 25 25 CYS HB3 H 1 3.674 0.020 . 1 . . . . 25 CYS HB3 . 17152 1 154 . 1 1 26 26 VAL H H 1 9.104 0.020 . 1 . . . . 26 VAL H . 17152 1 155 . 1 1 26 26 VAL HA H 1 3.367 0.020 . 1 . . . . 26 VAL HA . 17152 1 156 . 1 1 26 26 VAL HB H 1 2.262 0.020 . 1 . . . . 26 VAL HB . 17152 1 157 . 1 1 26 26 VAL HG11 H 1 0.918 0.020 . 1 . . . . 26 VAL QG1 . 17152 1 158 . 1 1 26 26 VAL HG12 H 1 0.918 0.020 . 1 . . . . 26 VAL QG1 . 17152 1 159 . 1 1 26 26 VAL HG13 H 1 0.918 0.020 . 1 . . . . 26 VAL QG1 . 17152 1 160 . 1 1 26 26 VAL HG21 H 1 0.979 0.020 . 1 . . . . 26 VAL QG2 . 17152 1 161 . 1 1 26 26 VAL HG22 H 1 0.979 0.020 . 1 . . . . 26 VAL QG2 . 17152 1 162 . 1 1 26 26 VAL HG23 H 1 0.979 0.020 . 1 . . . . 26 VAL QG2 . 17152 1 163 . 1 1 27 27 SER H H 1 8.301 0.020 . 1 . . . . 27 SER H . 17152 1 164 . 1 1 27 27 SER HA H 1 4.203 0.020 . 1 . . . . 27 SER HA . 17152 1 165 . 1 1 27 27 SER HB2 H 1 4.070 0.020 . 1 . . . . 27 SER QB . 17152 1 166 . 1 1 27 27 SER HB3 H 1 4.070 0.020 . 1 . . . . 27 SER QB . 17152 1 167 . 1 1 28 28 GLN H H 1 8.218 0.020 . 1 . . . . 28 GLN H . 17152 1 168 . 1 1 28 28 GLN HA H 1 4.107 0.020 . 1 . . . . 28 GLN HA . 17152 1 169 . 1 1 28 28 GLN HB2 H 1 2.187 0.020 . 1 . . . . 28 GLN QB . 17152 1 170 . 1 1 28 28 GLN HB3 H 1 2.187 0.020 . 1 . . . . 28 GLN QB . 17152 1 171 . 1 1 28 28 GLN HE21 H 1 7.757 0.020 . 1 . . . . 28 GLN HE21 . 17152 1 172 . 1 1 28 28 GLN HE22 H 1 6.890 0.020 . 1 . . . . 28 GLN HE22 . 17152 1 173 . 1 1 28 28 GLN HG2 H 1 2.645 0.020 . 2 . . . . 28 GLN HG2 . 17152 1 174 . 1 1 28 28 GLN HG3 H 1 2.495 0.020 . 2 . . . . 28 GLN HG3 . 17152 1 175 . 1 1 29 29 CYS H H 1 8.419 0.020 . 1 . . . . 29 CYS H . 17152 1 176 . 1 1 29 29 CYS HA H 1 4.279 0.020 . 1 . . . . 29 CYS HA . 17152 1 177 . 1 1 29 29 CYS HB2 H 1 3.293 0.020 . 1 . . . . 29 CYS HB2 . 17152 1 178 . 1 1 29 29 CYS HB3 H 1 3.335 0.020 . 1 . . . . 29 CYS HB3 . 17152 1 179 . 1 1 30 30 ARG H H 1 8.886 0.020 . 1 . . . . 30 ARG H . 17152 1 180 . 1 1 30 30 ARG HA H 1 4.074 0.020 . 1 . . . . 30 ARG HA . 17152 1 181 . 1 1 30 30 ARG HB2 H 1 1.959 0.020 . 1 . . . . 30 ARG HB2 . 17152 1 182 . 1 1 30 30 ARG HB3 H 1 1.903 0.020 . 1 . . . . 30 ARG HB3 . 17152 1 183 . 1 1 30 30 ARG HD2 H 1 3.140 0.020 . 1 . . . . 30 ARG HD2 . 17152 1 184 . 1 1 30 30 ARG HD3 H 1 3.204 0.020 . 1 . . . . 30 ARG HD3 . 17152 1 185 . 1 1 30 30 ARG HE H 1 7.243 0.020 . 1 . . . . 30 ARG HE . 17152 1 186 . 1 1 30 30 ARG HG2 H 1 1.676 0.020 . 1 . . . . 30 ARG QG . 17152 1 187 . 1 1 30 30 ARG HG3 H 1 1.676 0.020 . 1 . . . . 30 ARG QG . 17152 1 188 . 1 1 31 31 ARG H H 1 7.796 0.020 . 1 . . . . 31 ARG H . 17152 1 189 . 1 1 31 31 ARG HA H 1 4.182 0.020 . 1 . . . . 31 ARG HA . 17152 1 190 . 1 1 31 31 ARG HB2 H 1 2.013 0.020 . 1 . . . . 31 ARG QB . 17152 1 191 . 1 1 31 31 ARG HB3 H 1 2.013 0.020 . 1 . . . . 31 ARG QB . 17152 1 192 . 1 1 31 31 ARG HD2 H 1 3.270 0.020 . 1 . . . . 31 ARG QD . 17152 1 193 . 1 1 31 31 ARG HD3 H 1 3.270 0.020 . 1 . . . . 31 ARG QD . 17152 1 194 . 1 1 31 31 ARG HE H 1 7.232 0.020 . 1 . . . . 31 ARG HE . 17152 1 195 . 1 1 31 31 ARG HG2 H 1 1.847 0.020 . 1 . . . . 31 ARG HG2 . 17152 1 196 . 1 1 31 31 ARG HG3 H 1 1.727 0.020 . 1 . . . . 31 ARG HG3 . 17152 1 197 . 1 1 32 32 ARG H H 1 7.815 0.020 . 1 . . . . 32 ARG H . 17152 1 198 . 1 1 32 32 ARG HA H 1 4.298 0.020 . 1 . . . . 32 ARG HA . 17152 1 199 . 1 1 32 32 ARG HB2 H 1 2.025 0.020 . 1 . . . . 32 ARG QB . 17152 1 200 . 1 1 32 32 ARG HB3 H 1 2.025 0.020 . 1 . . . . 32 ARG QB . 17152 1 201 . 1 1 32 32 ARG HD2 H 1 3.269 0.020 . 1 . . . . 32 ARG QD . 17152 1 202 . 1 1 32 32 ARG HD3 H 1 3.269 0.020 . 1 . . . . 32 ARG QD . 17152 1 203 . 1 1 32 32 ARG HE H 1 7.317 0.020 . 1 . . . . 32 ARG HE . 17152 1 204 . 1 1 32 32 ARG HG2 H 1 1.847 0.020 . 1 . . . . 32 ARG HG2 . 17152 1 205 . 1 1 32 32 ARG HG3 H 1 1.745 0.020 . 1 . . . . 32 ARG HG3 . 17152 1 206 . 1 1 33 33 ARG H H 1 8.066 0.020 . 1 . . . . 33 ARG H . 17152 1 207 . 1 1 33 33 ARG HA H 1 4.420 0.020 . 1 . . . . 33 ARG HA . 17152 1 208 . 1 1 33 33 ARG HB2 H 1 2.019 0.020 . 1 . . . . 33 ARG HB2 . 17152 1 209 . 1 1 33 33 ARG HB3 H 1 1.965 0.020 . 1 . . . . 33 ARG HB3 . 17152 1 210 . 1 1 33 33 ARG HD2 H 1 3.208 0.020 . 1 . . . . 33 ARG QD . 17152 1 211 . 1 1 33 33 ARG HD3 H 1 3.208 0.020 . 1 . . . . 33 ARG QD . 17152 1 212 . 1 1 33 33 ARG HE H 1 7.163 0.020 . 1 . . . . 33 ARG HE . 17152 1 213 . 1 1 33 33 ARG HG2 H 1 1.721 0.020 . 2 . . . . 33 ARG HG2 . 17152 1 214 . 1 1 33 33 ARG HG3 H 1 1.876 0.020 . 2 . . . . 33 ARG HG3 . 17152 1 215 . 1 1 34 34 GLY H H 1 8.257 0.020 . 1 . . . . 34 GLY H . 17152 1 216 . 1 1 34 34 GLY HA2 H 1 4.132 0.020 . 1 . . . . 34 GLY HA2 . 17152 1 217 . 1 1 34 34 GLY HA3 H 1 3.981 0.020 . 1 . . . . 34 GLY HA3 . 17152 1 218 . 1 1 35 35 GLY H H 1 8.381 0.020 . 1 . . . . 35 GLY H . 17152 1 219 . 1 1 35 35 GLY HA2 H 1 4.228 0.020 . 2 . . . . 35 GLY HA2 . 17152 1 220 . 1 1 35 35 GLY HA3 H 1 3.847 0.020 . 2 . . . . 35 GLY HA3 . 17152 1 221 . 1 1 36 36 GLY H H 1 8.083 0.020 . 1 . . . . 36 GLY H . 17152 1 222 . 1 1 36 36 GLY HA2 H 1 4.059 0.020 . 2 . . . . 36 GLY HA2 . 17152 1 223 . 1 1 36 36 GLY HA3 H 1 3.977 0.020 . 2 . . . . 36 GLY HA3 . 17152 1 224 . 1 1 37 37 ASP H H 1 7.977 0.020 . 1 . . . . 37 ASP H . 17152 1 225 . 1 1 37 37 ASP HA H 1 4.453 0.020 . 1 . . . . 37 ASP HA . 17152 1 226 . 1 1 37 37 ASP HB2 H 1 2.696 0.020 . 1 . . . . 37 ASP HB2 . 17152 1 227 . 1 1 37 37 ASP HB3 H 1 2.569 0.020 . 1 . . . . 37 ASP HB3 . 17152 1 stop_ save_