data_6849 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6849 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Structure of the recombinant Crassostrea gigas defensin' 'Structure analysis' 'The structure of the recmbinant Crassostrea gigas defensin has been determined by NMR' 6849 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6849 _Entry.Title ; Crassostrea gigas defensin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-10-03 _Entry.Accession_date 2005-10-03 _Entry.Last_release_date 2007-01-29 _Entry.Original_release_date 2007-01-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details 'Crassostrea gigas defensin' _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 Yannick Gueguen . . . 6849 2 Herpin Amaury . . . 6849 3 Andre Aumelas . . . 6849 4 Julien Garnier . . . 6849 5 Julie Fievet . . . 6849 6 Jean-Michel Escoubas . . . 6849 7 Philippe Bulet . . . 6849 8 Marcelo Gonzales . . . 6849 9 Christophe Lelong . . . 6849 10 Pascal Favrel . . . 6849 11 Evelyne Bachere . . . 6849 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6849 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 279 6849 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-01-29 2005-10-03 original author . 6849 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2B68 'BMRB Entry Tracking System' 6849 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 6849 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16246846 _Citation.Full_citation . _Citation.Title ; Characterization of a Defensin from the Oyster Crassostrea gigas: RECOMBINANT PRODUCTION, FOLDING, SOLUTION STRUCTURE, ANTIMICROBIAL ACTIVITIES, AND GENE EXPRESSION. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 281 _Citation.Journal_issue 1 _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 313 _Citation.Page_last 323 _Citation.Year 2006 _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 Yannick Gueguen . . . 6849 1 2 Amaury Herpin . . . 6849 1 3 Andre Aumelas . . . 6849 1 4 Julien Garnier . . . 6849 1 5 Julie Fievet . . . 6849 1 6 Jean-Michel Escoubas . . . 6849 1 7 Philippe Bulet . . . 6849 1 8 Marcelo Gonzalez . . . 6849 1 9 Christophe Lelong . . . 6849 1 10 Pascal Favrel . . . 6849 1 11 Evelyne Bachere . . . 6849 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID antimicrobial 6849 1 'Crassotrea gigas' 6849 1 defensin 6849 1 oyster 6849 1 structure 6849 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6849 _Assembly.ID 1 _Assembly.Name 'Grassostrea gigas defensin' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'disulfide and other bound' _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 'Grassostrea gigas defensin' 1 $Grassostrea_gigas_defensin . . no native no no . unknown . 6849 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 4 4 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . 6849 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . 6849 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 6849 1 4 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . 6849 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Grassostrea_gigas_defensin _Entity.Sf_category entity _Entity.Sf_framecode Grassostrea_gigas_defensin _Entity.Entry_ID 6849 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Grassostrea gigas defensin' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GFGCPGNQLKCNNHCKSISC RAGYCDAATLWLRCTCTDCN GKK ; _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 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'disulfide and other bound' _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 2015-01-28 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 2B68 . "Solution Structure Of The Recombinant Crassostrea Gigas Defensin" . . . . . 100.00 43 100.00 100.00 9.86e-22 . . . . 6849 1 2 no EMBL CAJ19280 . "defensin [Crassostrea gigas]" . . . . . 100.00 65 100.00 100.00 6.32e-23 . . . . 6849 1 3 no GB ACQ72990 . "defs [Crassostrea gigas]" . . . . . 100.00 65 100.00 100.00 6.32e-23 . . . . 6849 1 4 no GB ACQ72991 . "defs [Crassostrea gigas]" . . . . . 100.00 65 100.00 100.00 6.32e-23 . . . . 6849 1 5 no GB ACQ72992 . "defs [Crassostrea gigas]" . . . . . 100.00 65 97.67 97.67 4.77e-22 . . . . 6849 1 6 no GB ACQ72993 . "defs [Crassostrea gigas]" . . . . . 100.00 65 100.00 100.00 6.32e-23 . . . . 6849 1 7 no GB ACQ72994 . "defs [Crassostrea gigas]" . . . . . 100.00 65 100.00 100.00 6.32e-23 . . . . 6849 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 . 6849 1 2 . PHE . 6849 1 3 . GLY . 6849 1 4 . CYS . 6849 1 5 . PRO . 6849 1 6 . GLY . 6849 1 7 . ASN . 6849 1 8 . GLN . 6849 1 9 . LEU . 6849 1 10 . LYS . 6849 1 11 . CYS . 6849 1 12 . ASN . 6849 1 13 . ASN . 6849 1 14 . HIS . 6849 1 15 . CYS . 6849 1 16 . LYS . 6849 1 17 . SER . 6849 1 18 . ILE . 6849 1 19 . SER . 6849 1 20 . CYS . 6849 1 21 . ARG . 6849 1 22 . ALA . 6849 1 23 . GLY . 6849 1 24 . TYR . 6849 1 25 . CYS . 6849 1 26 . ASP . 6849 1 27 . ALA . 6849 1 28 . ALA . 6849 1 29 . THR . 6849 1 30 . LEU . 6849 1 31 . TRP . 6849 1 32 . LEU . 6849 1 33 . ARG . 6849 1 34 . CYS . 6849 1 35 . THR . 6849 1 36 . CYS . 6849 1 37 . THR . 6849 1 38 . ASP . 6849 1 39 . CYS . 6849 1 40 . ASN . 6849 1 41 . GLY . 6849 1 42 . LYS . 6849 1 43 . LYS . 6849 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 6849 1 . PHE 2 2 6849 1 . GLY 3 3 6849 1 . CYS 4 4 6849 1 . PRO 5 5 6849 1 . GLY 6 6 6849 1 . ASN 7 7 6849 1 . GLN 8 8 6849 1 . LEU 9 9 6849 1 . LYS 10 10 6849 1 . CYS 11 11 6849 1 . ASN 12 12 6849 1 . ASN 13 13 6849 1 . HIS 14 14 6849 1 . CYS 15 15 6849 1 . LYS 16 16 6849 1 . SER 17 17 6849 1 . ILE 18 18 6849 1 . SER 19 19 6849 1 . CYS 20 20 6849 1 . ARG 21 21 6849 1 . ALA 22 22 6849 1 . GLY 23 23 6849 1 . TYR 24 24 6849 1 . CYS 25 25 6849 1 . ASP 26 26 6849 1 . ALA 27 27 6849 1 . ALA 28 28 6849 1 . THR 29 29 6849 1 . LEU 30 30 6849 1 . TRP 31 31 6849 1 . LEU 32 32 6849 1 . ARG 33 33 6849 1 . CYS 34 34 6849 1 . THR 35 35 6849 1 . CYS 36 36 6849 1 . THR 37 37 6849 1 . ASP 38 38 6849 1 . CYS 39 39 6849 1 . ASN 40 40 6849 1 . GLY 41 41 6849 1 . LYS 42 42 6849 1 . LYS 43 43 6849 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 6849 _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 $Grassostrea_gigas_defensin . 29159 . no . Oyster . . Eukaryota Metazoa Crassostrea gigas . . . . . . . . . . . . . . . . . . . . . 6849 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 6849 _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 $Grassostrea_gigas_defensin . 'recombinant technology' . . 'E. coli' . . . . . . . . . . . . . . . . . . . . . . . . . . 6849 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6849 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Grassostrea gigas defensin' . . . 1 $Grassostrea_gigas_defensin . . 0.8 0.7 0.9 mM 0.1 . . . 6849 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_1 _Sample_condition_list.Entry_ID 6849 _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 3.25 0.1 pH 6849 1 temperature 303 0.1 K 6849 1 stop_ save_ save_sample_condition_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_2 _Sample_condition_list.Entry_ID 6849 _Sample_condition_list.ID 2 _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 3.25 0.1 pH 6849 2 temperature 283 0.1 K 6849 2 stop_ save_ ############################ # Computer software used # ############################ save_Wxinnmr _Software.Sf_category software _Software.Sf_framecode Wxinnmr _Software.Entry_ID 6849 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID bruker . . 6849 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz _NMR_spectrometer.Entry_ID 6849 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6849 _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 TOCSY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6849 1 2 COSY-DQF no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6849 1 3 NOESY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6849 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6849 _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 TSP 'methyl protons' . . . . ppm 0.0 internal . 1.0 . . . . . . . . . 6849 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6849 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 6849 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 3.69 0.01 . 1 . . . . 1 GLY HA2 . 6849 1 2 . 1 1 1 1 GLY HA3 H 1 3.69 0.01 . 1 . . . . 1 GLY HA3 . 6849 1 3 . 1 1 2 2 PHE H H 1 8.62 0.01 . 1 . . . . 2 PHE H . 6849 1 4 . 1 1 2 2 PHE HA H 1 3.91 0.01 . 1 . . . . 2 PHE HA . 6849 1 5 . 1 1 2 2 PHE HB2 H 1 2.94 0.01 . 2 . . . . 2 PHE HB2 . 6849 1 6 . 1 1 2 2 PHE HB3 H 1 2.68 0.01 . 2 . . . . 2 PHE HB3 . 6849 1 7 . 1 1 2 2 PHE HD1 H 1 6.77 0.01 . 1 . . . . 2 PHE HD1 . 6849 1 8 . 1 1 2 2 PHE HD2 H 1 6.77 0.01 . 1 . . . . 2 PHE HD2 . 6849 1 9 . 1 1 2 2 PHE HE1 H 1 7.09 0.01 . 1 . . . . 2 PHE HE1 . 6849 1 10 . 1 1 2 2 PHE HE2 H 1 7.09 0.01 . 1 . . . . 2 PHE HE2 . 6849 1 11 . 1 1 2 2 PHE HZ H 1 7.09 0.01 . 1 . . . . 2 PHE HZ . 6849 1 12 . 1 1 3 3 GLY H H 1 8.04 0.01 . 1 . . . . 3 GLY H . 6849 1 13 . 1 1 3 3 GLY HA2 H 1 4.65 0.01 . 2 . . . . 3 GLY HA2 . 6849 1 14 . 1 1 3 3 GLY HA3 H 1 3.41 0.01 . 2 . . . . 3 GLY HA3 . 6849 1 15 . 1 1 4 4 CYS H H 1 7.62 0.01 . 1 . . . . 4 CYS H . 6849 1 16 . 1 1 4 4 CYS HA H 1 4.67 0.01 . 1 . . . . 4 CYS HA . 6849 1 17 . 1 1 4 4 CYS HB2 H 1 3.71 0.01 . 2 . . . . 4 CYS HB2 . 6849 1 18 . 1 1 4 4 CYS HB3 H 1 2.50 0.01 . 2 . . . . 4 CYS HB3 . 6849 1 19 . 1 1 5 5 PRO HA H 1 4.99 0.01 . 1 . . . . 5 PRO HA . 6849 1 20 . 1 1 5 5 PRO HB2 H 1 2.34 0.01 . 2 . . . . 5 PRO HB2 . 6849 1 21 . 1 1 5 5 PRO HB3 H 1 2.02 0.01 . 2 . . . . 5 PRO HB3 . 6849 1 22 . 1 1 5 5 PRO HG2 H 1 1.90 0.01 . 1 . . . . 5 PRO HG2 . 6849 1 23 . 1 1 5 5 PRO HG3 H 1 1.90 0.01 . 1 . . . . 5 PRO HG3 . 6849 1 24 . 1 1 5 5 PRO HD2 H 1 3.63 0.01 . 2 . . . . 5 PRO HD2 . 6849 1 25 . 1 1 5 5 PRO HD3 H 1 3.48 0.01 . 2 . . . . 5 PRO HD3 . 6849 1 26 . 1 1 6 6 GLY H H 1 8.90 0.01 . 1 . . . . 6 GLY H . 6849 1 27 . 1 1 6 6 GLY HA2 H 1 4.15 0.01 . 2 . . . . 6 GLY HA2 . 6849 1 28 . 1 1 6 6 GLY HA3 H 1 3.72 0.01 . 2 . . . . 6 GLY HA3 . 6849 1 29 . 1 1 7 7 ASN H H 1 8.47 0.01 . 1 . . . . 7 ASN H . 6849 1 30 . 1 1 7 7 ASN HA H 1 4.92 0.01 . 1 . . . . 7 ASN HA . 6849 1 31 . 1 1 7 7 ASN HB2 H 1 3.15 0.01 . 2 . . . . 7 ASN HB2 . 6849 1 32 . 1 1 7 7 ASN HB3 H 1 2.53 0.01 . 2 . . . . 7 ASN HB3 . 6849 1 33 . 1 1 7 7 ASN HD21 H 1 7.71 0.01 . 1 . . . . 7 ASN HD21 . 6849 1 34 . 1 1 7 7 ASN HD22 H 1 6.88 0.01 . 1 . . . . 7 ASN HD22 . 6849 1 35 . 1 1 8 8 GLN H H 1 8.58 0.01 . 1 . . . . 8 GLN H . 6849 1 36 . 1 1 8 8 GLN HA H 1 3.88 0.01 . 1 . . . . 8 GLN HA . 6849 1 37 . 1 1 8 8 GLN HB2 H 1 2.12 0.01 . 1 . . . . 8 GLN HB2 . 6849 1 38 . 1 1 8 8 GLN HB3 H 1 2.12 0.01 . 1 . . . . 8 GLN HB3 . 6849 1 39 . 1 1 8 8 GLN HG2 H 1 3.15 0.01 . 2 . . . . 8 GLN HG2 . 6849 1 40 . 1 1 8 8 GLN HG3 H 1 2.53 0.01 . 2 . . . . 8 GLN HG3 . 6849 1 41 . 1 1 8 8 GLN HE21 H 1 7.77 0.01 . 1 . . . . 8 GLN HE21 . 6849 1 42 . 1 1 8 8 GLN HE22 H 1 7.15 0.01 . 1 . . . . 8 GLN HE22 . 6849 1 43 . 1 1 9 9 LEU H H 1 8.30 0.01 . 1 . . . . 9 LEU H . 6849 1 44 . 1 1 9 9 LEU HA H 1 4.12 0.01 . 1 . . . . 9 LEU HA . 6849 1 45 . 1 1 9 9 LEU HB2 H 1 1.71 0.01 . 1 . . . . 9 LEU HB2 . 6849 1 46 . 1 1 9 9 LEU HB3 H 1 1.71 0.01 . 1 . . . . 9 LEU HB3 . 6849 1 47 . 1 1 9 9 LEU HG H 1 1.61 0.01 . 1 . . . . 9 LEU HG . 6849 1 48 . 1 1 9 9 LEU HD11 H 1 0.93 0.01 . 2 . . . . 9 LEU HD1 . 6849 1 49 . 1 1 9 9 LEU HD12 H 1 0.93 0.01 . 2 . . . . 9 LEU HD1 . 6849 1 50 . 1 1 9 9 LEU HD13 H 1 0.93 0.01 . 2 . . . . 9 LEU HD1 . 6849 1 51 . 1 1 9 9 LEU HD21 H 1 0.87 0.01 . 2 . . . . 9 LEU HD2 . 6849 1 52 . 1 1 9 9 LEU HD22 H 1 0.87 0.01 . 2 . . . . 9 LEU HD2 . 6849 1 53 . 1 1 9 9 LEU HD23 H 1 0.87 0.01 . 2 . . . . 9 LEU HD2 . 6849 1 54 . 1 1 10 10 LYS H H 1 7.39 0.01 . 1 . . . . 10 LYS H . 6849 1 55 . 1 1 10 10 LYS HA H 1 3.97 0.01 . 1 . . . . 10 LYS HA . 6849 1 56 . 1 1 10 10 LYS HB2 H 1 1.76 0.01 . 1 . . . . 10 LYS HB2 . 6849 1 57 . 1 1 10 10 LYS HB3 H 1 1.76 0.01 . 1 . . . . 10 LYS HB3 . 6849 1 58 . 1 1 10 10 LYS HG2 H 1 1.42 0.01 . 2 . . . . 10 LYS HG2 . 6849 1 59 . 1 1 10 10 LYS HG3 H 1 1.23 0.01 . 2 . . . . 10 LYS HG3 . 6849 1 60 . 1 1 10 10 LYS HD2 H 1 1.54 0.01 . 1 . . . . 10 LYS HD2 . 6849 1 61 . 1 1 10 10 LYS HD3 H 1 1.54 0.01 . 1 . . . . 10 LYS HD3 . 6849 1 62 . 1 1 10 10 LYS HE2 H 1 2.87 0.01 . 1 . . . . 10 LYS HE2 . 6849 1 63 . 1 1 10 10 LYS HE3 H 1 2.87 0.01 . 1 . . . . 10 LYS HE3 . 6849 1 64 . 1 1 10 10 LYS HZ1 H 1 7.57 0.01 . 1 . . . . 10 LYS HZ . 6849 1 65 . 1 1 10 10 LYS HZ2 H 1 7.57 0.01 . 1 . . . . 10 LYS HZ . 6849 1 66 . 1 1 10 10 LYS HZ3 H 1 7.57 0.01 . 1 . . . . 10 LYS HZ . 6849 1 67 . 1 1 11 11 CYS H H 1 7.19 0.01 . 1 . . . . 11 CYS H . 6849 1 68 . 1 1 11 11 CYS HA H 1 4.88 0.01 . 1 . . . . 11 CYS HA . 6849 1 69 . 1 1 11 11 CYS HB2 H 1 3.66 0.01 . 2 . . . . 11 CYS HB2 . 6849 1 70 . 1 1 11 11 CYS HB3 H 1 2.64 0.01 . 2 . . . . 11 CYS HB3 . 6849 1 71 . 1 1 12 12 ASN H H 1 8.80 0.01 . 1 . . . . 12 ASN H . 6849 1 72 . 1 1 12 12 ASN HA H 1 3.92 0.01 . 1 . . . . 12 ASN HA . 6849 1 73 . 1 1 12 12 ASN HB2 H 1 2.88 0.01 . 1 . . . . 12 ASN HB2 . 6849 1 74 . 1 1 12 12 ASN HB3 H 1 2.88 0.01 . 1 . . . . 12 ASN HB3 . 6849 1 75 . 1 1 12 12 ASN HD21 H 1 7.41 0.01 . 1 . . . . 12 ASN HD21 . 6849 1 76 . 1 1 12 12 ASN HD22 H 1 6.94 0.01 . 1 . . . . 12 ASN HD22 . 6849 1 77 . 1 1 13 13 ASN H H 1 8.64 0.01 . 1 . . . . 13 ASN H . 6849 1 78 . 1 1 13 13 ASN HA H 1 4.35 0.01 . 1 . . . . 13 ASN HA . 6849 1 79 . 1 1 13 13 ASN HB2 H 1 2.85 0.01 . 2 . . . . 13 ASN HB2 . 6849 1 80 . 1 1 13 13 ASN HB3 H 1 2.78 0.01 . 2 . . . . 13 ASN HB3 . 6849 1 81 . 1 1 13 13 ASN HD21 H 1 7.57 0.01 . 1 . . . . 13 ASN HD21 . 6849 1 82 . 1 1 13 13 ASN HD22 H 1 6.93 0.01 . 1 . . . . 13 ASN HD22 . 6849 1 83 . 1 1 14 14 HIS H H 1 8.41 0.01 . 1 . . . . 14 HIS H . 6849 1 84 . 1 1 14 14 HIS HA H 1 4.28 0.01 . 1 . . . . 14 HIS HA . 6849 1 85 . 1 1 14 14 HIS HB2 H 1 3.63 0.01 . 2 . . . . 14 HIS HB2 . 6849 1 86 . 1 1 14 14 HIS HB3 H 1 3.21 0.01 . 2 . . . . 14 HIS HB3 . 6849 1 87 . 1 1 14 14 HIS HD2 H 1 6.57 0.01 . 1 . . . . 14 HIS HD2 . 6849 1 88 . 1 1 14 14 HIS HE1 H 1 8.15 0.01 . 1 . . . . 14 HIS HE1 . 6849 1 89 . 1 1 15 15 CYS H H 1 8.45 0.01 . 1 . . . . 15 CYS H . 6849 1 90 . 1 1 15 15 CYS HA H 1 3.85 0.01 . 1 . . . . 15 CYS HA . 6849 1 91 . 1 1 15 15 CYS HB2 H 1 2.39 0.01 . 1 . . . . 15 CYS HB2 . 6849 1 92 . 1 1 15 15 CYS HB3 H 1 2.39 0.01 . 1 . . . . 15 CYS HB3 . 6849 1 93 . 1 1 16 16 LYS H H 1 8.19 0.01 . 1 . . . . 16 LYS H . 6849 1 94 . 1 1 16 16 LYS HA H 1 4.52 0.01 . 1 . . . . 16 LYS HA . 6849 1 95 . 1 1 16 16 LYS HB2 H 1 1.78 0.01 . 2 . . . . 16 LYS HB2 . 6849 1 96 . 1 1 16 16 LYS HB3 H 1 1.68 0.01 . 2 . . . . 16 LYS HB3 . 6849 1 97 . 1 1 16 16 LYS HG2 H 1 1.47 0.01 . 2 . . . . 16 LYS HG2 . 6849 1 98 . 1 1 16 16 LYS HG3 H 1 1.31 0.01 . 2 . . . . 16 LYS HG3 . 6849 1 99 . 1 1 16 16 LYS HD2 H 1 1.64 0.01 . 2 . . . . 16 LYS HD2 . 6849 1 100 . 1 1 16 16 LYS HD3 H 1 1.61 0.01 . 2 . . . . 16 LYS HD3 . 6849 1 101 . 1 1 16 16 LYS HE2 H 1 2.94 0.01 . 1 . . . . 16 LYS HE2 . 6849 1 102 . 1 1 16 16 LYS HE3 H 1 2.94 0.01 . 1 . . . . 16 LYS HE3 . 6849 1 103 . 1 1 16 16 LYS HZ1 H 1 7.51 0.01 . 1 . . . . 16 LYS HZ . 6849 1 104 . 1 1 16 16 LYS HZ2 H 1 7.51 0.01 . 1 . . . . 16 LYS HZ . 6849 1 105 . 1 1 16 16 LYS HZ3 H 1 7.51 0.01 . 1 . . . . 16 LYS HZ . 6849 1 106 . 1 1 17 17 SER H H 1 7.79 0.01 . 1 . . . . 17 SER H . 6849 1 107 . 1 1 17 17 SER HA H 1 4.29 0.01 . 1 . . . . 17 SER HA . 6849 1 108 . 1 1 17 17 SER HB2 H 1 4.01 0.01 . 2 . . . . 17 SER HB2 . 6849 1 109 . 1 1 17 17 SER HB3 H 1 3.92 0.01 . 2 . . . . 17 SER HB3 . 6849 1 110 . 1 1 18 18 ILE H H 1 6.91 0.01 . 1 . . . . 18 ILE H . 6849 1 111 . 1 1 18 18 ILE HA H 1 4.59 0.01 . 1 . . . . 18 ILE HA . 6849 1 112 . 1 1 18 18 ILE HB H 1 2.00 0.01 . 1 . . . . 18 ILE HB . 6849 1 113 . 1 1 18 18 ILE HG12 H 1 1.35 0.01 . 2 . . . . 18 ILE HG12 . 6849 1 114 . 1 1 18 18 ILE HG13 H 1 0.68 0.01 . 2 . . . . 18 ILE HG13 . 6849 1 115 . 1 1 18 18 ILE HG21 H 1 0.55 0.01 . 1 . . . . 18 ILE HG2 . 6849 1 116 . 1 1 18 18 ILE HG22 H 1 0.55 0.01 . 1 . . . . 18 ILE HG2 . 6849 1 117 . 1 1 18 18 ILE HG23 H 1 0.55 0.01 . 1 . . . . 18 ILE HG2 . 6849 1 118 . 1 1 18 18 ILE HD11 H 1 0.61 0.01 . 1 . . . . 18 ILE HD1 . 6849 1 119 . 1 1 18 18 ILE HD12 H 1 0.61 0.01 . 1 . . . . 18 ILE HD1 . 6849 1 120 . 1 1 18 18 ILE HD13 H 1 0.61 0.01 . 1 . . . . 18 ILE HD1 . 6849 1 121 . 1 1 19 19 SER H H 1 7.56 0.01 . 1 . . . . 19 SER H . 6849 1 122 . 1 1 19 19 SER HA H 1 3.91 0.01 . 1 . . . . 19 SER HA . 6849 1 123 . 1 1 19 19 SER HB2 H 1 4.06 0.01 . 2 . . . . 19 SER HB2 . 6849 1 124 . 1 1 19 19 SER HB3 H 1 3.99 0.01 . 2 . . . . 19 SER HB3 . 6849 1 125 . 1 1 20 20 CYS H H 1 7.78 0.01 . 1 . . . . 20 CYS H . 6849 1 126 . 1 1 20 20 CYS HA H 1 5.23 0.01 . 1 . . . . 20 CYS HA . 6849 1 127 . 1 1 20 20 CYS HB2 H 1 3.12 0.01 . 2 . . . . 20 CYS HB2 . 6849 1 128 . 1 1 20 20 CYS HB3 H 1 2.68 0.01 . 2 . . . . 20 CYS HB3 . 6849 1 129 . 1 1 21 21 ARG H H 1 7.79 0.01 . 1 . . . . 21 ARG H . 6849 1 130 . 1 1 21 21 ARG HA H 1 4.02 0.01 . 1 . . . . 21 ARG HA . 6849 1 131 . 1 1 21 21 ARG HB2 H 1 1.91 0.01 . 2 . . . . 21 ARG HB2 . 6849 1 132 . 1 1 21 21 ARG HB3 H 1 1.82 0.01 . 2 . . . . 21 ARG HB3 . 6849 1 133 . 1 1 21 21 ARG HG2 H 1 1.78 0.01 . 2 . . . . 21 ARG HG2 . 6849 1 134 . 1 1 21 21 ARG HG3 H 1 1.62 0.01 . 2 . . . . 21 ARG HG3 . 6849 1 135 . 1 1 21 21 ARG HD2 H 1 3.18 0.01 . 1 . . . . 21 ARG HD2 . 6849 1 136 . 1 1 21 21 ARG HD3 H 1 3.18 0.01 . 1 . . . . 21 ARG HD3 . 6849 1 137 . 1 1 21 21 ARG HE H 1 7.32 0.01 . 1 . . . . 21 ARG HE . 6849 1 138 . 1 1 22 22 ALA H H 1 7.53 0.01 . 1 . . . . 22 ALA H . 6849 1 139 . 1 1 22 22 ALA HA H 1 4.59 0.01 . 1 . . . . 22 ALA HA . 6849 1 140 . 1 1 22 22 ALA HB1 H 1 1.32 0.01 . 1 . . . . 22 ALA HB . 6849 1 141 . 1 1 22 22 ALA HB2 H 1 1.32 0.01 . 1 . . . . 22 ALA HB . 6849 1 142 . 1 1 22 22 ALA HB3 H 1 1.32 0.01 . 1 . . . . 22 ALA HB . 6849 1 143 . 1 1 23 23 GLY H H 1 8.54 0.01 . 1 . . . . 23 GLY H . 6849 1 144 . 1 1 23 23 GLY HA2 H 1 5.22 0.01 . 2 . . . . 23 GLY HA2 . 6849 1 145 . 1 1 23 23 GLY HA3 H 1 3.93 0.01 . 2 . . . . 23 GLY HA3 . 6849 1 146 . 1 1 24 24 TYR H H 1 8.58 0.01 . 1 . . . . 24 TYR H . 6849 1 147 . 1 1 24 24 TYR HA H 1 4.76 0.01 . 1 . . . . 24 TYR HA . 6849 1 148 . 1 1 24 24 TYR HB2 H 1 3.33 0.01 . 2 . . . . 24 TYR HB2 . 6849 1 149 . 1 1 24 24 TYR HB3 H 1 2.93 0.01 . 2 . . . . 24 TYR HB3 . 6849 1 150 . 1 1 24 24 TYR HD1 H 1 6.84 0.01 . 1 . . . . 24 TYR HD1 . 6849 1 151 . 1 1 24 24 TYR HD2 H 1 6.84 0.01 . 1 . . . . 24 TYR HD2 . 6849 1 152 . 1 1 24 24 TYR HE1 H 1 6.58 0.01 . 1 . . . . 24 TYR HE1 . 6849 1 153 . 1 1 24 24 TYR HE2 H 1 6.58 0.01 . 1 . . . . 24 TYR HE2 . 6849 1 154 . 1 1 25 25 CYS H H 1 8.92 0.01 . 1 . . . . 25 CYS H . 6849 1 155 . 1 1 25 25 CYS HA H 1 5.33 0.01 . 1 . . . . 25 CYS HA . 6849 1 156 . 1 1 25 25 CYS HB2 H 1 3.39 0.01 . 2 . . . . 25 CYS HB2 . 6849 1 157 . 1 1 25 25 CYS HB3 H 1 3.07 0.01 . 2 . . . . 25 CYS HB3 . 6849 1 158 . 1 1 26 26 ASP H H 1 8.32 0.01 . 1 . . . . 26 ASP H . 6849 1 159 . 1 1 26 26 ASP HA H 1 4.65 0.01 . 1 . . . . 26 ASP HA . 6849 1 160 . 1 1 26 26 ASP HB2 H 1 2.81 0.01 . 2 . . . . 26 ASP HB2 . 6849 1 161 . 1 1 26 26 ASP HB3 H 1 2.66 0.01 . 2 . . . . 26 ASP HB3 . 6849 1 162 . 1 1 27 27 ALA H H 1 9.84 0.01 . 1 . . . . 27 ALA H . 6849 1 163 . 1 1 27 27 ALA HA H 1 1.87 0.01 . 1 . . . . 27 ALA HA . 6849 1 164 . 1 1 27 27 ALA HB1 H 1 1.18 0.01 . 1 . . . . 27 ALA HB . 6849 1 165 . 1 1 27 27 ALA HB2 H 1 1.18 0.01 . 1 . . . . 27 ALA HB . 6849 1 166 . 1 1 27 27 ALA HB3 H 1 1.18 0.01 . 1 . . . . 27 ALA HB . 6849 1 167 . 1 1 28 28 ALA H H 1 8.32 0.01 . 1 . . . . 28 ALA H . 6849 1 168 . 1 1 28 28 ALA HA H 1 4.03 0.01 . 1 . . . . 28 ALA HA . 6849 1 169 . 1 1 28 28 ALA HB1 H 1 1.36 0.01 . 1 . . . . 28 ALA HB . 6849 1 170 . 1 1 28 28 ALA HB2 H 1 1.36 0.01 . 1 . . . . 28 ALA HB . 6849 1 171 . 1 1 28 28 ALA HB3 H 1 1.36 0.01 . 1 . . . . 28 ALA HB . 6849 1 172 . 1 1 29 29 THR H H 1 7.36 0.01 . 1 . . . . 29 THR H . 6849 1 173 . 1 1 29 29 THR HA H 1 4.45 0.01 . 1 . . . . 29 THR HA . 6849 1 174 . 1 1 29 29 THR HB H 1 4.52 0.01 . 1 . . . . 29 THR HB . 6849 1 175 . 1 1 29 29 THR HG21 H 1 0.98 0.01 . 1 . . . . 29 THR HG2 . 6849 1 176 . 1 1 29 29 THR HG22 H 1 0.98 0.01 . 1 . . . . 29 THR HG2 . 6849 1 177 . 1 1 29 29 THR HG23 H 1 0.98 0.01 . 1 . . . . 29 THR HG2 . 6849 1 178 . 1 1 30 30 LEU H H 1 7.76 0.01 . 1 . . . . 30 LEU H . 6849 1 179 . 1 1 30 30 LEU HA H 1 3.31 0.01 . 1 . . . . 30 LEU HA . 6849 1 180 . 1 1 30 30 LEU HB2 H 1 1.99 0.01 . 2 . . . . 30 LEU HB2 . 6849 1 181 . 1 1 30 30 LEU HB3 H 1 1.69 0.01 . 2 . . . . 30 LEU HB3 . 6849 1 182 . 1 1 30 30 LEU HG H 1 1.43 0.01 . 1 . . . . 30 LEU HG . 6849 1 183 . 1 1 30 30 LEU HD11 H 1 0.85 0.01 . 2 . . . . 30 LEU HD1 . 6849 1 184 . 1 1 30 30 LEU HD12 H 1 0.85 0.01 . 2 . . . . 30 LEU HD1 . 6849 1 185 . 1 1 30 30 LEU HD13 H 1 0.85 0.01 . 2 . . . . 30 LEU HD1 . 6849 1 186 . 1 1 30 30 LEU HD21 H 1 0.76 0.01 . 2 . . . . 30 LEU HD2 . 6849 1 187 . 1 1 30 30 LEU HD22 H 1 0.76 0.01 . 2 . . . . 30 LEU HD2 . 6849 1 188 . 1 1 30 30 LEU HD23 H 1 0.76 0.01 . 2 . . . . 30 LEU HD2 . 6849 1 189 . 1 1 31 31 TRP H H 1 7.22 0.01 . 1 . . . . 31 TRP H . 6849 1 190 . 1 1 31 31 TRP HA H 1 3.17 0.01 . 1 . . . . 31 TRP HA . 6849 1 191 . 1 1 31 31 TRP HB2 H 1 3.45 0.01 . 1 . . . . 31 TRP HB2 . 6849 1 192 . 1 1 31 31 TRP HB3 H 1 3.57 0.01 . 1 . . . . 31 TRP HB3 . 6849 1 193 . 1 1 31 31 TRP HD1 H 1 7.02 0.01 . 1 . . . . 31 TRP HD1 . 6849 1 194 . 1 1 31 31 TRP HE1 H 1 10.35 0.01 . 1 . . . . 31 TRP HE1 . 6849 1 195 . 1 1 31 31 TRP HE3 H 1 7.27 0.01 . 1 . . . . 31 TRP HE3 . 6849 1 196 . 1 1 31 31 TRP HZ2 H 1 7.48 0.01 . 1 . . . . 31 TRP HZ2 . 6849 1 197 . 1 1 31 31 TRP HZ3 H 1 7.10 0.01 . 1 . . . . 31 TRP HZ3 . 6849 1 198 . 1 1 31 31 TRP HH2 H 1 7.18 0.01 . 1 . . . . 31 TRP HH2 . 6849 1 199 . 1 1 32 32 LEU H H 1 7.07 0.01 . 1 . . . . 32 LEU H . 6849 1 200 . 1 1 32 32 LEU HA H 1 3.83 0.01 . 1 . . . . 32 LEU HA . 6849 1 201 . 1 1 32 32 LEU HB2 H 1 1.65 0.01 . 2 . . . . 32 LEU HB2 . 6849 1 202 . 1 1 32 32 LEU HB3 H 1 1.39 0.01 . 2 . . . . 32 LEU HB3 . 6849 1 203 . 1 1 32 32 LEU HG H 1 1.80 0.01 . 1 . . . . 32 LEU HG . 6849 1 204 . 1 1 32 32 LEU HD11 H 1 0.88 0.01 . 2 . . . . 32 LEU HD1 . 6849 1 205 . 1 1 32 32 LEU HD12 H 1 0.88 0.01 . 2 . . . . 32 LEU HD1 . 6849 1 206 . 1 1 32 32 LEU HD13 H 1 0.88 0.01 . 2 . . . . 32 LEU HD1 . 6849 1 207 . 1 1 32 32 LEU HD21 H 1 0.77 0.01 . 2 . . . . 32 LEU HD2 . 6849 1 208 . 1 1 32 32 LEU HD22 H 1 0.77 0.01 . 2 . . . . 32 LEU HD2 . 6849 1 209 . 1 1 32 32 LEU HD23 H 1 0.77 0.01 . 2 . . . . 32 LEU HD2 . 6849 1 210 . 1 1 33 33 ARG H H 1 7.86 0.01 . 1 . . . . 33 ARG H . 6849 1 211 . 1 1 33 33 ARG HA H 1 4.36 0.01 . 1 . . . . 33 ARG HA . 6849 1 212 . 1 1 33 33 ARG HB2 H 1 1.84 0.01 . 2 . . . . 33 ARG HB2 . 6849 1 213 . 1 1 33 33 ARG HB3 H 1 1.62 0.01 . 2 . . . . 33 ARG HB3 . 6849 1 214 . 1 1 33 33 ARG HG2 H 1 1.54 0.01 . 2 . . . . 33 ARG HG2 . 6849 1 215 . 1 1 33 33 ARG HG3 H 1 1.29 0.01 . 2 . . . . 33 ARG HG3 . 6849 1 216 . 1 1 33 33 ARG HD2 H 1 3.10 0.01 . 1 . . . . 33 ARG HD2 . 6849 1 217 . 1 1 33 33 ARG HD3 H 1 3.10 0.01 . 1 . . . . 33 ARG HD3 . 6849 1 218 . 1 1 33 33 ARG HE H 1 6.88 0.01 . 1 . . . . 33 ARG HE . 6849 1 219 . 1 1 34 34 CYS H H 1 8.57 0.01 . 1 . . . . 34 CYS H . 6849 1 220 . 1 1 34 34 CYS HA H 1 4.95 0.01 . 1 . . . . 34 CYS HA . 6849 1 221 . 1 1 34 34 CYS HB2 H 1 3.21 0.01 . 2 . . . . 34 CYS HB2 . 6849 1 222 . 1 1 34 34 CYS HB3 H 1 2.58 0.01 . 2 . . . . 34 CYS HB3 . 6849 1 223 . 1 1 35 35 THR H H 1 9.31 0.01 . 1 . . . . 35 THR H . 6849 1 224 . 1 1 35 35 THR HA H 1 4.14 0.01 . 1 . . . . 35 THR HA . 6849 1 225 . 1 1 35 35 THR HB H 1 3.08 0.01 . 1 . . . . 35 THR HB . 6849 1 226 . 1 1 35 35 THR HG21 H 1 0.95 0.01 . 1 . . . . 35 THR HG2 . 6849 1 227 . 1 1 35 35 THR HG22 H 1 0.95 0.01 . 1 . . . . 35 THR HG2 . 6849 1 228 . 1 1 35 35 THR HG23 H 1 0.95 0.01 . 1 . . . . 35 THR HG2 . 6849 1 229 . 1 1 36 36 CYS H H 1 8.56 0.01 . 1 . . . . 36 CYS H . 6849 1 230 . 1 1 36 36 CYS HA H 1 5.59 0.01 . 1 . . . . 36 CYS HA . 6849 1 231 . 1 1 36 36 CYS HB2 H 1 3.05 0.01 . 2 . . . . 36 CYS HB2 . 6849 1 232 . 1 1 36 36 CYS HB3 H 1 2.59 0.01 . 2 . . . . 36 CYS HB3 . 6849 1 233 . 1 1 37 37 THR H H 1 8.95 0.01 . 1 . . . . 37 THR H . 6849 1 234 . 1 1 37 37 THR HA H 1 4.61 0.01 . 1 . . . . 37 THR HA . 6849 1 235 . 1 1 37 37 THR HB H 1 4.05 0.01 . 1 . . . . 37 THR HB . 6849 1 236 . 1 1 37 37 THR HG21 H 1 1.15 0.01 . 1 . . . . 37 THR HG2 . 6849 1 237 . 1 1 37 37 THR HG22 H 1 1.15 0.01 . 1 . . . . 37 THR HG2 . 6849 1 238 . 1 1 37 37 THR HG23 H 1 1.15 0.01 . 1 . . . . 37 THR HG2 . 6849 1 239 . 1 1 38 38 ASP H H 1 8.89 0.01 . 1 . . . . 38 ASP H . 6849 1 240 . 1 1 38 38 ASP HA H 1 4.29 0.01 . 1 . . . . 38 ASP HA . 6849 1 241 . 1 1 38 38 ASP HB2 H 1 2.95 0.01 . 2 . . . . 38 ASP HB2 . 6849 1 242 . 1 1 38 38 ASP HB3 H 1 2.76 0.01 . 2 . . . . 38 ASP HB3 . 6849 1 243 . 1 1 39 39 CYS H H 1 8.81 0.01 . 1 . . . . 39 CYS H . 6849 1 244 . 1 1 39 39 CYS HA H 1 4.82 0.01 . 1 . . . . 39 CYS HA . 6849 1 245 . 1 1 39 39 CYS HB2 H 1 3.08 0.01 . 2 . . . . 39 CYS HB2 . 6849 1 246 . 1 1 39 39 CYS HB3 H 1 2.81 0.01 . 2 . . . . 39 CYS HB3 . 6849 1 247 . 1 1 40 40 ASN H H 1 8.48 0.01 . 1 . . . . 40 ASN H . 6849 1 248 . 1 1 40 40 ASN HA H 1 4.66 0.01 . 1 . . . . 40 ASN HA . 6849 1 249 . 1 1 40 40 ASN HB2 H 1 2.82 0.01 . 2 . . . . 40 ASN HB2 . 6849 1 250 . 1 1 40 40 ASN HB3 H 1 2.77 0.01 . 2 . . . . 40 ASN HB3 . 6849 1 251 . 1 1 41 41 GLY H H 1 8.48 0.01 . 1 . . . . 41 GLY H . 6849 1 252 . 1 1 41 41 GLY HA2 H 1 3.91 0.01 . 2 . . . . 41 GLY HA2 . 6849 1 253 . 1 1 41 41 GLY HA3 H 1 3.83 0.01 . 2 . . . . 41 GLY HA3 . 6849 1 254 . 1 1 42 42 LYS H H 1 8.20 0.01 . 1 . . . . 42 LYS H . 6849 1 255 . 1 1 42 42 LYS HA H 1 4.27 0.01 . 1 . . . . 42 LYS HA . 6849 1 256 . 1 1 42 42 LYS HB2 H 1 1.77 0.01 . 2 . . . . 42 LYS HB2 . 6849 1 257 . 1 1 42 42 LYS HB3 H 1 1.69 0.01 . 2 . . . . 42 LYS HB3 . 6849 1 258 . 1 1 42 42 LYS HG2 H 1 1.36 0.01 . 1 . . . . 42 LYS HG2 . 6849 1 259 . 1 1 42 42 LYS HG3 H 1 1.36 0.01 . 1 . . . . 42 LYS HG3 . 6849 1 260 . 1 1 42 42 LYS HD2 H 1 1.69 0.01 . 2 . . . . 42 LYS HD2 . 6849 1 261 . 1 1 42 42 LYS HD3 H 1 1.60 0.01 . 2 . . . . 42 LYS HD3 . 6849 1 262 . 1 1 42 42 LYS HE2 H 1 2.92 0.01 . 1 . . . . 42 LYS HE2 . 6849 1 263 . 1 1 42 42 LYS HE3 H 1 2.92 0.01 . 1 . . . . 42 LYS HE3 . 6849 1 264 . 1 1 42 42 LYS HZ1 H 1 7.46 0.01 . 1 . . . . 42 LYS HZ . 6849 1 265 . 1 1 42 42 LYS HZ2 H 1 7.46 0.01 . 1 . . . . 42 LYS HZ . 6849 1 266 . 1 1 42 42 LYS HZ3 H 1 7.46 0.01 . 1 . . . . 42 LYS HZ . 6849 1 267 . 1 1 43 43 LYS H H 1 8.14 0.01 . 1 . . . . 43 LYS H . 6849 1 268 . 1 1 43 43 LYS HA H 1 4.14 0.01 . 1 . . . . 43 LYS HA . 6849 1 269 . 1 1 43 43 LYS HB2 H 1 1.78 0.01 . 1 . . . . 43 LYS HB2 . 6849 1 270 . 1 1 43 43 LYS HB3 H 1 1.78 0.01 . 1 . . . . 43 LYS HB3 . 6849 1 271 . 1 1 43 43 LYS HG2 H 1 1.33 0.01 . 1 . . . . 43 LYS HG2 . 6849 1 272 . 1 1 43 43 LYS HG3 H 1 1.33 0.01 . 1 . . . . 43 LYS HG3 . 6849 1 273 . 1 1 43 43 LYS HD2 H 1 1.65 0.01 . 2 . . . . 43 LYS HD2 . 6849 1 274 . 1 1 43 43 LYS HD3 H 1 1.60 0.01 . 2 . . . . 43 LYS HD3 . 6849 1 275 . 1 1 43 43 LYS HE2 H 1 2.92 0.01 . 1 . . . . 43 LYS HE2 . 6849 1 276 . 1 1 43 43 LYS HE3 H 1 2.92 0.01 . 1 . . . . 43 LYS HE3 . 6849 1 277 . 1 1 43 43 LYS HZ1 H 1 7.45 0.01 . 1 . . . . 43 LYS HZ . 6849 1 278 . 1 1 43 43 LYS HZ2 H 1 7.45 0.01 . 1 . . . . 43 LYS HZ . 6849 1 279 . 1 1 43 43 LYS HZ3 H 1 7.45 0.01 . 1 . . . . 43 LYS HZ . 6849 1 stop_ save_