data_11044 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11044 _Entry.Title ; Solution structure of Magi4, a spider toxin from Macrothele gigas ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-04-13 _Entry.Accession_date 2008-04-14 _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 Nahoko Yamaji . . . 11044 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'sodium channel inhibitor' . 11044 spider . 11044 toxin . 11044 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11044 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 286 11044 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 3 . . 2010-06-02 2008-04-13 update BMRB 'edit assembly name' 11044 2 . . 2009-09-09 2008-04-13 update BMRB 'complete entry citation' 11044 1 . . 2009-07-17 2008-04-13 original author 'original release' 11044 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2ROO 'BMRB Entry Tracking System' 11044 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11044 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19592486 _Citation.Full_citation . _Citation.Title 'Synthesis, Solution Structure, and Phylum Selectivity of a Spider {delta}-Toxin That Slows Inactivation of Specific Voltage-gated Sodium Channel Subtypes' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 284 _Citation.Journal_issue 36 _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 24568 _Citation.Page_last 24582 _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 Nahoko Yamaji . . . 11044 1 2 Michelle Little . J. . 11044 1 3 Hideki Nishio . . . 11044 1 4 Bert Billen . . . 11044 1 5 Elba Villegas . . . 11044 1 6 Yuji Nishiuchi . . . 11044 1 7 Jan Tytgat . . . 11044 1 8 Graham Nicholson . M. . 11044 1 9 Gerardo Corzo . . . 11044 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11044 _Assembly.ID 1 _Assembly.Name Magi4 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 magi4 1 $magi4 A . yes native no no . . . 11044 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 magi4 1 CYS 1 1 SG . 1 magi4 1 CYS 15 15 SG . . 1 CYS SG . . 15 CYS SG 11044 1 2 disulfide single . 1 magi4 1 CYS 8 8 SG . 1 magi4 1 CYS 20 20 SG . . 8 CYS SG . . 20 CYS SG 11044 1 3 disulfide single . 1 magi4 1 CYS 14 14 SG . 1 magi4 1 CYS 31 31 SG . . 14 CYS SG . . 31 CYS SG 11044 1 4 disulfide single . 1 magi4 1 CYS 16 16 SG . 1 magi4 1 CYS 43 43 SG . . 16 CYS SG . . 43 CYS SG 11044 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 31 31 HG . 31 CYS HG 11044 1 . . 1 1 CYS 43 43 HG . 43 CYS HG 11044 1 . . 1 1 CYS 16 16 HG . 16 CYS HG 11044 1 . . 1 1 CYS 20 20 HG . 20 CYS HG 11044 1 . . 1 1 CYS 14 14 HG . 14 CYS HG 11044 1 . . 1 1 CYS 15 15 HG . 15 CYS HG 11044 1 . . 1 1 CYS 1 1 HG . 1 CYS HG 11044 1 . . 1 1 CYS 8 8 HG . 8 CYS HG 11044 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_magi4 _Entity.Sf_category entity _Entity.Sf_framecode magi4 _Entity.Entry_ID 11044 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name magi4 _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 ; CGSKRAWCKEKKDCCCGYNC VYAWYNQQSSCERKWKYLFT GEC ; _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 'all disulfide 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 2015-11-26 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 PDB 2ROO . "Solution Structure Of Magi4, A Spider Toxin From Macrothele Gigas" . . . . . 100.00 43 100.00 100.00 9.61e-21 . . . . 11044 1 2 no DBJ BAC80149 . "Magi 4 [Macrothele gigas]" . . . . . 100.00 105 100.00 100.00 1.27e-22 . . . . 11044 1 3 no SP P83560 . "RecName: Full=Delta-hexatoxin-Mg1a; Short=Delta-HXTX-Mg1a; AltName: Full=Neurotoxin magi-4; Flags: Precursor" . . . . . 100.00 105 100.00 100.00 1.27e-22 . . . . 11044 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 . CYS . 11044 1 2 . GLY . 11044 1 3 . SER . 11044 1 4 . LYS . 11044 1 5 . ARG . 11044 1 6 . ALA . 11044 1 7 . TRP . 11044 1 8 . CYS . 11044 1 9 . LYS . 11044 1 10 . GLU . 11044 1 11 . LYS . 11044 1 12 . LYS . 11044 1 13 . ASP . 11044 1 14 . CYS . 11044 1 15 . CYS . 11044 1 16 . CYS . 11044 1 17 . GLY . 11044 1 18 . TYR . 11044 1 19 . ASN . 11044 1 20 . CYS . 11044 1 21 . VAL . 11044 1 22 . TYR . 11044 1 23 . ALA . 11044 1 24 . TRP . 11044 1 25 . TYR . 11044 1 26 . ASN . 11044 1 27 . GLN . 11044 1 28 . GLN . 11044 1 29 . SER . 11044 1 30 . SER . 11044 1 31 . CYS . 11044 1 32 . GLU . 11044 1 33 . ARG . 11044 1 34 . LYS . 11044 1 35 . TRP . 11044 1 36 . LYS . 11044 1 37 . TYR . 11044 1 38 . LEU . 11044 1 39 . PHE . 11044 1 40 . THR . 11044 1 41 . GLY . 11044 1 42 . GLU . 11044 1 43 . CYS . 11044 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 . CYS 1 1 11044 1 . GLY 2 2 11044 1 . SER 3 3 11044 1 . LYS 4 4 11044 1 . ARG 5 5 11044 1 . ALA 6 6 11044 1 . TRP 7 7 11044 1 . CYS 8 8 11044 1 . LYS 9 9 11044 1 . GLU 10 10 11044 1 . LYS 11 11 11044 1 . LYS 12 12 11044 1 . ASP 13 13 11044 1 . CYS 14 14 11044 1 . CYS 15 15 11044 1 . CYS 16 16 11044 1 . GLY 17 17 11044 1 . TYR 18 18 11044 1 . ASN 19 19 11044 1 . CYS 20 20 11044 1 . VAL 21 21 11044 1 . TYR 22 22 11044 1 . ALA 23 23 11044 1 . TRP 24 24 11044 1 . TYR 25 25 11044 1 . ASN 26 26 11044 1 . GLN 27 27 11044 1 . GLN 28 28 11044 1 . SER 29 29 11044 1 . SER 30 30 11044 1 . CYS 31 31 11044 1 . GLU 32 32 11044 1 . ARG 33 33 11044 1 . LYS 34 34 11044 1 . TRP 35 35 11044 1 . LYS 36 36 11044 1 . TYR 37 37 11044 1 . LEU 38 38 11044 1 . PHE 39 39 11044 1 . THR 40 40 11044 1 . GLY 41 41 11044 1 . GLU 42 42 11044 1 . CYS 43 43 11044 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 11044 _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 $magi4 . 223896 organism . 'Macrothele gigas' 'Macrothele gigas' . . Eukaryota Metazoa Macrothele gigas . . . . . . . . . . . . . . . . . . . . . 11044 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 11044 _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 $magi4 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11044 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11044 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 magi4 'natural abundance' . . 1 $magi4 . protein 3.7 . . mM . . . . 11044 1 2 H2O . . . . . . solvent 90 . . % . . . . 11044 1 3 D2O . . . . . . solvent 10 . . % . . . . 11044 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 11044 _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 2.4 . pH 11044 1 pressure 1 . atm 11044 1 temperature 298 . K 11044 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 11044 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.9.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 11044 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11044 1 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 11044 _Software.ID 2 _Software.Name ANSIG _Software.Version 3.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kraulis . . 11044 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11044 2 'peak picking' 11044 2 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 11044 _Software.ID 3 _Software.Name xwinnmr _Software.Version 2.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11044 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11044 3 processing 11044 3 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 11044 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 11044 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11044 _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 DMX . 750 . . . 11044 1 2 spectrometer_2 Bruker DMX . 500 . . . 11044 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 11044 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11044 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11044 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11044 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11044 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 11044 _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 external indirect 1.0 . . . . . . . . . 11044 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 11044 _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 DQF-COSY' 1 $sample_1 isotropic 11044 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11044 1 4 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 11044 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 CYS HA H 1 4.60 0.02 . 1 . . . . 1 CYS HA . 11044 1 2 . 1 1 1 1 CYS HB2 H 1 2.94 0.02 . 2 . . . . 1 CYS HB2 . 11044 1 3 . 1 1 1 1 CYS HB3 H 1 3.26 0.02 . 2 . . . . 1 CYS HB3 . 11044 1 4 . 1 1 2 2 GLY H H 1 8.95 0.02 . 1 . . . . 2 GLY H . 11044 1 5 . 1 1 2 2 GLY HA2 H 1 3.74 0.02 . 2 . . . . 2 GLY HA2 . 11044 1 6 . 1 1 2 2 GLY HA3 H 1 4.14 0.02 . 2 . . . . 2 GLY HA3 . 11044 1 7 . 1 1 3 3 SER H H 1 8.27 0.02 . 1 . . . . 3 SER H . 11044 1 8 . 1 1 3 3 SER HA H 1 3.47 0.02 . 1 . . . . 3 SER HA . 11044 1 9 . 1 1 3 3 SER HB2 H 1 3.58 0.02 . 2 . . . . 3 SER HB2 . 11044 1 10 . 1 1 3 3 SER HB3 H 1 3.65 0.02 . 2 . . . . 3 SER HB3 . 11044 1 11 . 1 1 4 4 LYS H H 1 7.16 0.02 . 1 . . . . 4 LYS H . 11044 1 12 . 1 1 4 4 LYS HA H 1 3.69 0.02 . 1 . . . . 4 LYS HA . 11044 1 13 . 1 1 4 4 LYS HB2 H 1 1.81 0.02 . 2 . . . . 4 LYS HB2 . 11044 1 14 . 1 1 4 4 LYS HB3 H 1 1.92 0.02 . 2 . . . . 4 LYS HB3 . 11044 1 15 . 1 1 4 4 LYS HD2 H 1 1.67 0.02 . 2 . . . . 4 LYS HD2 . 11044 1 16 . 1 1 4 4 LYS HD3 H 1 1.67 0.02 . 2 . . . . 4 LYS HD3 . 11044 1 17 . 1 1 4 4 LYS HG2 H 1 1.35 0.02 . 2 . . . . 4 LYS HG2 . 11044 1 18 . 1 1 4 4 LYS HG3 H 1 1.41 0.02 . 2 . . . . 4 LYS HG3 . 11044 1 19 . 1 1 4 4 LYS HZ1 H 1 7.52 0.02 . 1 . . . . 4 LYS QZ . 11044 1 20 . 1 1 4 4 LYS HZ2 H 1 7.52 0.02 . 1 . . . . 4 LYS QZ . 11044 1 21 . 1 1 4 4 LYS HZ3 H 1 7.52 0.02 . 1 . . . . 4 LYS QZ . 11044 1 22 . 1 1 5 5 ARG H H 1 8.77 0.02 . 1 . . . . 5 ARG H . 11044 1 23 . 1 1 5 5 ARG HA H 1 3.66 0.02 . 1 . . . . 5 ARG HA . 11044 1 24 . 1 1 5 5 ARG HB2 H 1 2.03 0.02 . 2 . . . . 5 ARG HB2 . 11044 1 25 . 1 1 5 5 ARG HB3 H 1 2.14 0.02 . 2 . . . . 5 ARG HB3 . 11044 1 26 . 1 1 5 5 ARG HD2 H 1 3.19 0.02 . 2 . . . . 5 ARG HD2 . 11044 1 27 . 1 1 5 5 ARG HD3 H 1 3.19 0.02 . 2 . . . . 5 ARG HD3 . 11044 1 28 . 1 1 5 5 ARG HE H 1 7.19 0.02 . 1 . . . . 5 ARG HE . 11044 1 29 . 1 1 5 5 ARG HG2 H 1 1.62 0.02 . 2 . . . . 5 ARG HG2 . 11044 1 30 . 1 1 5 5 ARG HG3 H 1 1.69 0.02 . 2 . . . . 5 ARG HG3 . 11044 1 31 . 1 1 6 6 ALA H H 1 8.16 0.02 . 1 . . . . 6 ALA H . 11044 1 32 . 1 1 6 6 ALA HA H 1 4.16 0.02 . 1 . . . . 6 ALA HA . 11044 1 33 . 1 1 6 6 ALA HB1 H 1 1.30 0.02 . 1 . . . . 6 ALA MB . 11044 1 34 . 1 1 6 6 ALA HB2 H 1 1.30 0.02 . 1 . . . . 6 ALA MB . 11044 1 35 . 1 1 6 6 ALA HB3 H 1 1.30 0.02 . 1 . . . . 6 ALA MB . 11044 1 36 . 1 1 7 7 TRP H H 1 8.32 0.02 . 1 . . . . 7 TRP H . 11044 1 37 . 1 1 7 7 TRP HA H 1 4.60 0.02 . 1 . . . . 7 TRP HA . 11044 1 38 . 1 1 7 7 TRP HB2 H 1 3.22 0.02 . 2 . . . . 7 TRP HB2 . 11044 1 39 . 1 1 7 7 TRP HB3 H 1 3.22 0.02 . 2 . . . . 7 TRP HB3 . 11044 1 40 . 1 1 7 7 TRP HD1 H 1 7.36 0.02 . 1 . . . . 7 TRP HD1 . 11044 1 41 . 1 1 7 7 TRP HE1 H 1 10.0 0.02 . 1 . . . . 7 TRP HE1 . 11044 1 42 . 1 1 7 7 TRP HZ2 H 1 7.44 0.02 . 1 . . . . 7 TRP HZ2 . 11044 1 43 . 1 1 8 8 CYS H H 1 7.14 0.02 . 1 . . . . 8 CYS H . 11044 1 44 . 1 1 8 8 CYS HA H 1 4.39 0.02 . 1 . . . . 8 CYS HA . 11044 1 45 . 1 1 8 8 CYS HB2 H 1 2.98 0.02 . 2 . . . . 8 CYS HB2 . 11044 1 46 . 1 1 8 8 CYS HB3 H 1 3.27 0.02 . 2 . . . . 8 CYS HB3 . 11044 1 47 . 1 1 9 9 LYS H H 1 8.64 0.02 . 1 . . . . 9 LYS H . 11044 1 48 . 1 1 9 9 LYS HA H 1 4.28 0.02 . 1 . . . . 9 LYS HA . 11044 1 49 . 1 1 9 9 LYS HB2 H 1 1.77 0.02 . 2 . . . . 9 LYS HB2 . 11044 1 50 . 1 1 9 9 LYS HB3 H 1 1.80 0.02 . 2 . . . . 9 LYS HB3 . 11044 1 51 . 1 1 9 9 LYS HD2 H 1 1.74 0.02 . 2 . . . . 9 LYS HD2 . 11044 1 52 . 1 1 9 9 LYS HD3 H 1 1.74 0.02 . 2 . . . . 9 LYS HD3 . 11044 1 53 . 1 1 9 9 LYS HE2 H 1 3.04 0.02 . 2 . . . . 9 LYS HE2 . 11044 1 54 . 1 1 9 9 LYS HE3 H 1 3.04 0.02 . 2 . . . . 9 LYS HE3 . 11044 1 55 . 1 1 9 9 LYS HG2 H 1 1.38 0.02 . 2 . . . . 9 LYS HG2 . 11044 1 56 . 1 1 9 9 LYS HG3 H 1 1.38 0.02 . 2 . . . . 9 LYS HG3 . 11044 1 57 . 1 1 9 9 LYS HZ1 H 1 7.61 0.02 . 1 . . . . 9 LYS QZ . 11044 1 58 . 1 1 9 9 LYS HZ2 H 1 7.61 0.02 . 1 . . . . 9 LYS QZ . 11044 1 59 . 1 1 9 9 LYS HZ3 H 1 7.61 0.02 . 1 . . . . 9 LYS QZ . 11044 1 60 . 1 1 10 10 GLU H H 1 8.01 0.02 . 1 . . . . 10 GLU H . 11044 1 61 . 1 1 10 10 GLU HA H 1 4.69 0.02 . 1 . . . . 10 GLU HA . 11044 1 62 . 1 1 10 10 GLU HB2 H 1 1.90 0.02 . 2 . . . . 10 GLU HB2 . 11044 1 63 . 1 1 10 10 GLU HB3 H 1 2.39 0.02 . 2 . . . . 10 GLU HB3 . 11044 1 64 . 1 1 10 10 GLU HG2 H 1 2.29 0.02 . 2 . . . . 10 GLU HG2 . 11044 1 65 . 1 1 10 10 GLU HG3 H 1 2.29 0.02 . 2 . . . . 10 GLU HG3 . 11044 1 66 . 1 1 11 11 LYS H H 1 8.97 0.02 . 1 . . . . 11 LYS H . 11044 1 67 . 1 1 11 11 LYS HA H 1 3.78 0.02 . 1 . . . . 11 LYS HA . 11044 1 68 . 1 1 11 11 LYS HB2 H 1 1.90 0.02 . 2 . . . . 11 LYS HB2 . 11044 1 69 . 1 1 11 11 LYS HB3 H 1 2.12 0.02 . 2 . . . . 11 LYS HB3 . 11044 1 70 . 1 1 11 11 LYS HD2 H 1 1.77 0.02 . 2 . . . . 11 LYS HD2 . 11044 1 71 . 1 1 11 11 LYS HD3 H 1 1.77 0.02 . 2 . . . . 11 LYS HD3 . 11044 1 72 . 1 1 11 11 LYS HE2 H 1 3.04 0.02 . 2 . . . . 11 LYS HE2 . 11044 1 73 . 1 1 11 11 LYS HE3 H 1 3.04 0.02 . 2 . . . . 11 LYS HE3 . 11044 1 74 . 1 1 11 11 LYS HG2 H 1 1.54 0.02 . 2 . . . . 11 LYS HG2 . 11044 1 75 . 1 1 11 11 LYS HG3 H 1 1.58 0.02 . 2 . . . . 11 LYS HG3 . 11044 1 76 . 1 1 11 11 LYS HZ1 H 1 7.58 0.02 . 1 . . . . 11 LYS QZ . 11044 1 77 . 1 1 11 11 LYS HZ2 H 1 7.58 0.02 . 1 . . . . 11 LYS QZ . 11044 1 78 . 1 1 11 11 LYS HZ3 H 1 7.58 0.02 . 1 . . . . 11 LYS QZ . 11044 1 79 . 1 1 12 12 LYS H H 1 8.27 0.02 . 1 . . . . 12 LYS H . 11044 1 80 . 1 1 12 12 LYS HA H 1 4.31 0.02 . 1 . . . . 12 LYS HA . 11044 1 81 . 1 1 12 12 LYS HB2 H 1 1.87 0.02 . 2 . . . . 12 LYS HB2 . 11044 1 82 . 1 1 12 12 LYS HB3 H 1 1.95 0.02 . 2 . . . . 12 LYS HB3 . 11044 1 83 . 1 1 12 12 LYS HD2 H 1 1.67 0.02 . 2 . . . . 12 LYS HD2 . 11044 1 84 . 1 1 12 12 LYS HD3 H 1 1.67 0.02 . 2 . . . . 12 LYS HD3 . 11044 1 85 . 1 1 12 12 LYS HE2 H 1 2.97 0.02 . 2 . . . . 12 LYS HE2 . 11044 1 86 . 1 1 12 12 LYS HE3 H 1 2.97 0.02 . 2 . . . . 12 LYS HE3 . 11044 1 87 . 1 1 12 12 LYS HG2 H 1 1.35 0.02 . 2 . . . . 12 LYS HG2 . 11044 1 88 . 1 1 12 12 LYS HG3 H 1 1.43 0.02 . 2 . . . . 12 LYS HG3 . 11044 1 89 . 1 1 12 12 LYS HZ1 H 1 7.51 0.02 . 1 . . . . 12 LYS QZ . 11044 1 90 . 1 1 12 12 LYS HZ2 H 1 7.51 0.02 . 1 . . . . 12 LYS QZ . 11044 1 91 . 1 1 12 12 LYS HZ3 H 1 7.51 0.02 . 1 . . . . 12 LYS QZ . 11044 1 92 . 1 1 13 13 ASP H H 1 7.84 0.02 . 1 . . . . 13 ASP H . 11044 1 93 . 1 1 13 13 ASP HA H 1 4.59 0.02 . 1 . . . . 13 ASP HA . 11044 1 94 . 1 1 13 13 ASP HB2 H 1 2.93 0.02 . 2 . . . . 13 ASP HB2 . 11044 1 95 . 1 1 13 13 ASP HB3 H 1 3.05 0.02 . 2 . . . . 13 ASP HB3 . 11044 1 96 . 1 1 14 14 CYS H H 1 8.28 0.02 . 1 . . . . 14 CYS H . 11044 1 97 . 1 1 14 14 CYS HA H 1 5.19 0.02 . 1 . . . . 14 CYS HA . 11044 1 98 . 1 1 14 14 CYS HB2 H 1 2.78 0.02 . 2 . . . . 14 CYS HB2 . 11044 1 99 . 1 1 14 14 CYS HB3 H 1 3.16 0.02 . 2 . . . . 14 CYS HB3 . 11044 1 100 . 1 1 15 15 CYS H H 1 9.46 0.02 . 1 . . . . 15 CYS H . 11044 1 101 . 1 1 15 15 CYS HA H 1 4.62 0.02 . 1 . . . . 15 CYS HA . 11044 1 102 . 1 1 15 15 CYS HB2 H 1 2.33 0.02 . 2 . . . . 15 CYS HB2 . 11044 1 103 . 1 1 15 15 CYS HB3 H 1 3.47 0.02 . 2 . . . . 15 CYS HB3 . 11044 1 104 . 1 1 16 16 CYS H H 1 8.72 0.02 . 1 . . . . 16 CYS H . 11044 1 105 . 1 1 16 16 CYS HA H 1 4.47 0.02 . 1 . . . . 16 CYS HA . 11044 1 106 . 1 1 16 16 CYS HB2 H 1 3.13 0.02 . 2 . . . . 16 CYS HB2 . 11044 1 107 . 1 1 16 16 CYS HB3 H 1 3.26 0.02 . 2 . . . . 16 CYS HB3 . 11044 1 108 . 1 1 17 17 GLY H H 1 9.33 0.02 . 1 . . . . 17 GLY H . 11044 1 109 . 1 1 17 17 GLY HA2 H 1 3.23 0.02 . 2 . . . . 17 GLY HA2 . 11044 1 110 . 1 1 17 17 GLY HA3 H 1 4.04 0.02 . 2 . . . . 17 GLY HA3 . 11044 1 111 . 1 1 18 18 TYR H H 1 8.20 0.02 . 1 . . . . 18 TYR H . 11044 1 112 . 1 1 18 18 TYR HA H 1 4.70 0.02 . 1 . . . . 18 TYR HA . 11044 1 113 . 1 1 18 18 TYR HB2 H 1 2.50 0.02 . 2 . . . . 18 TYR HB2 . 11044 1 114 . 1 1 18 18 TYR HB3 H 1 3.37 0.02 . 2 . . . . 18 TYR HB3 . 11044 1 115 . 1 1 18 18 TYR HD1 H 1 6.62 0.02 . 3 . . . . 18 TYR HD1 . 11044 1 116 . 1 1 18 18 TYR HD2 H 1 6.62 0.02 . 3 . . . . 18 TYR HD2 . 11044 1 117 . 1 1 18 18 TYR HE1 H 1 6.62 0.02 . 3 . . . . 18 TYR HE1 . 11044 1 118 . 1 1 18 18 TYR HE2 H 1 6.62 0.02 . 3 . . . . 18 TYR HE2 . 11044 1 119 . 1 1 19 19 ASN H H 1 8.98 0.02 . 1 . . . . 19 ASN H . 11044 1 120 . 1 1 19 19 ASN HA H 1 4.97 0.02 . 1 . . . . 19 ASN HA . 11044 1 121 . 1 1 19 19 ASN HB2 H 1 2.38 0.02 . 2 . . . . 19 ASN HB2 . 11044 1 122 . 1 1 19 19 ASN HB3 H 1 2.61 0.02 . 2 . . . . 19 ASN HB3 . 11044 1 123 . 1 1 19 19 ASN HD21 H 1 6.88 0.02 . 2 . . . . 19 ASN HD21 . 11044 1 124 . 1 1 19 19 ASN HD22 H 1 7.57 0.02 . 2 . . . . 19 ASN HD22 . 11044 1 125 . 1 1 20 20 CYS H H 1 8.68 0.02 . 1 . . . . 20 CYS H . 11044 1 126 . 1 1 20 20 CYS HA H 1 4.87 0.02 . 1 . . . . 20 CYS HA . 11044 1 127 . 1 1 20 20 CYS HB2 H 1 2.59 0.02 . 2 . . . . 20 CYS HB2 . 11044 1 128 . 1 1 20 20 CYS HB3 H 1 2.70 0.02 . 2 . . . . 20 CYS HB3 . 11044 1 129 . 1 1 21 21 VAL H H 1 9.00 0.02 . 1 . . . . 21 VAL H . 11044 1 130 . 1 1 21 21 VAL HA H 1 4.31 0.02 . 1 . . . . 21 VAL HA . 11044 1 131 . 1 1 21 21 VAL HB H 1 1.98 0.02 . 1 . . . . 21 VAL HB . 11044 1 132 . 1 1 21 21 VAL HG11 H 1 0.88 0.02 . 2 . . . . 21 VAL MG1 . 11044 1 133 . 1 1 21 21 VAL HG12 H 1 0.88 0.02 . 2 . . . . 21 VAL MG1 . 11044 1 134 . 1 1 21 21 VAL HG13 H 1 0.88 0.02 . 2 . . . . 21 VAL MG1 . 11044 1 135 . 1 1 21 21 VAL HG21 H 1 0.88 0.02 . 2 . . . . 21 VAL MG2 . 11044 1 136 . 1 1 21 21 VAL HG22 H 1 0.88 0.02 . 2 . . . . 21 VAL MG2 . 11044 1 137 . 1 1 21 21 VAL HG23 H 1 0.88 0.02 . 2 . . . . 21 VAL MG2 . 11044 1 138 . 1 1 22 22 TYR H H 1 8.79 0.02 . 1 . . . . 22 TYR H . 11044 1 139 . 1 1 22 22 TYR HA H 1 4.57 0.02 . 1 . . . . 22 TYR HA . 11044 1 140 . 1 1 22 22 TYR HB2 H 1 2.73 0.02 . 2 . . . . 22 TYR HB2 . 11044 1 141 . 1 1 22 22 TYR HB3 H 1 2.90 0.02 . 2 . . . . 22 TYR HB3 . 11044 1 142 . 1 1 22 22 TYR HD1 H 1 6.87 0.02 . 3 . . . . 22 TYR HD1 . 11044 1 143 . 1 1 22 22 TYR HD2 H 1 6.87 0.02 . 3 . . . . 22 TYR HD2 . 11044 1 144 . 1 1 22 22 TYR HE1 H 1 6.51 0.02 . 3 . . . . 22 TYR HE1 . 11044 1 145 . 1 1 22 22 TYR HE2 H 1 6.51 0.02 . 3 . . . . 22 TYR HE2 . 11044 1 146 . 1 1 23 23 ALA H H 1 7.97 0.02 . 1 . . . . 23 ALA H . 11044 1 147 . 1 1 23 23 ALA HA H 1 4.41 0.02 . 1 . . . . 23 ALA HA . 11044 1 148 . 1 1 23 23 ALA HB1 H 1 1.02 0.02 . 1 . . . . 23 ALA MB . 11044 1 149 . 1 1 23 23 ALA HB2 H 1 1.02 0.02 . 1 . . . . 23 ALA MB . 11044 1 150 . 1 1 23 23 ALA HB3 H 1 1.02 0.02 . 1 . . . . 23 ALA MB . 11044 1 151 . 1 1 24 24 TRP H H 1 8.10 0.02 . 1 . . . . 24 TRP H . 11044 1 152 . 1 1 24 24 TRP HA H 1 4.13 0.02 . 1 . . . . 24 TRP HA . 11044 1 153 . 1 1 24 24 TRP HB2 H 1 3.29 0.02 . 2 . . . . 24 TRP HB2 . 11044 1 154 . 1 1 24 24 TRP HB3 H 1 3.40 0.02 . 2 . . . . 24 TRP HB3 . 11044 1 155 . 1 1 24 24 TRP HD1 H 1 7.43 0.02 . 1 . . . . 24 TRP HD1 . 11044 1 156 . 1 1 24 24 TRP HE1 H 1 10.3 0.02 . 1 . . . . 24 TRP HE1 . 11044 1 157 . 1 1 24 24 TRP HZ2 H 1 7.54 0.02 . 1 . . . . 24 TRP HZ2 . 11044 1 158 . 1 1 25 25 TYR H H 1 6.98 0.02 . 1 . . . . 25 TYR H . 11044 1 159 . 1 1 25 25 TYR HA H 1 3.95 0.02 . 1 . . . . 25 TYR HA . 11044 1 160 . 1 1 25 25 TYR HB2 H 1 2.09 0.02 . 2 . . . . 25 TYR HB2 . 11044 1 161 . 1 1 25 25 TYR HB3 H 1 2.73 0.02 . 2 . . . . 25 TYR HB3 . 11044 1 162 . 1 1 25 25 TYR HD1 H 1 6.66 0.02 . 3 . . . . 25 TYR HD1 . 11044 1 163 . 1 1 25 25 TYR HD2 H 1 6.66 0.02 . 3 . . . . 25 TYR HD2 . 11044 1 164 . 1 1 25 25 TYR HE1 H 1 6.74 0.02 . 3 . . . . 25 TYR HE1 . 11044 1 165 . 1 1 25 25 TYR HE2 H 1 6.74 0.02 . 3 . . . . 25 TYR HE2 . 11044 1 166 . 1 1 26 26 ASN H H 1 6.90 0.02 . 1 . . . . 26 ASN H . 11044 1 167 . 1 1 26 26 ASN HA H 1 4.65 0.02 . 1 . . . . 26 ASN HA . 11044 1 168 . 1 1 26 26 ASN HB2 H 1 2.63 0.02 . 2 . . . . 26 ASN HB2 . 11044 1 169 . 1 1 26 26 ASN HB3 H 1 2.76 0.02 . 2 . . . . 26 ASN HB3 . 11044 1 170 . 1 1 26 26 ASN HD21 H 1 6.57 0.02 . 2 . . . . 26 ASN HD21 . 11044 1 171 . 1 1 26 26 ASN HD22 H 1 7.44 0.02 . 2 . . . . 26 ASN HD22 . 11044 1 172 . 1 1 27 27 GLN H H 1 7.78 0.02 . 1 . . . . 27 GLN H . 11044 1 173 . 1 1 27 27 GLN HA H 1 3.86 0.02 . 1 . . . . 27 GLN HA . 11044 1 174 . 1 1 27 27 GLN HB2 H 1 2.19 0.02 . 2 . . . . 27 GLN HB2 . 11044 1 175 . 1 1 27 27 GLN HB3 H 1 2.31 0.02 . 2 . . . . 27 GLN HB3 . 11044 1 176 . 1 1 27 27 GLN HE21 H 1 6.51 0.02 . 2 . . . . 27 GLN HE21 . 11044 1 177 . 1 1 27 27 GLN HE22 H 1 6.51 0.02 . 2 . . . . 27 GLN HE22 . 11044 1 178 . 1 1 27 27 GLN HG2 H 1 2.34 0.02 . 2 . . . . 27 GLN HG2 . 11044 1 179 . 1 1 27 27 GLN HG3 H 1 2.34 0.02 . 2 . . . . 27 GLN HG3 . 11044 1 180 . 1 1 28 28 GLN H H 1 7.54 0.02 . 1 . . . . 28 GLN H . 11044 1 181 . 1 1 28 28 GLN HA H 1 4.62 0.02 . 1 . . . . 28 GLN HA . 11044 1 182 . 1 1 28 28 GLN HB2 H 1 1.76 0.02 . 2 . . . . 28 GLN HB2 . 11044 1 183 . 1 1 28 28 GLN HB3 H 1 2.10 0.02 . 2 . . . . 28 GLN HB3 . 11044 1 184 . 1 1 28 28 GLN HE21 H 1 7.23 0.02 . 2 . . . . 28 GLN HE21 . 11044 1 185 . 1 1 28 28 GLN HG2 H 1 2.18 0.02 . 2 . . . . 28 GLN HG2 . 11044 1 186 . 1 1 29 29 SER H H 1 8.48 0.02 . 1 . . . . 29 SER H . 11044 1 187 . 1 1 29 29 SER HA H 1 5.30 0.02 . 1 . . . . 29 SER HA . 11044 1 188 . 1 1 29 29 SER HB2 H 1 3.39 0.02 . 2 . . . . 29 SER HB2 . 11044 1 189 . 1 1 29 29 SER HB3 H 1 3.69 0.02 . 2 . . . . 29 SER HB3 . 11044 1 190 . 1 1 30 30 SER H H 1 8.54 0.02 . 1 . . . . 30 SER H . 11044 1 191 . 1 1 30 30 SER HA H 1 5.31 0.02 . 1 . . . . 30 SER HA . 11044 1 192 . 1 1 30 30 SER HB2 H 1 3.39 0.02 . 2 . . . . 30 SER HB2 . 11044 1 193 . 1 1 30 30 SER HB3 H 1 3.69 0.02 . 2 . . . . 30 SER HB3 . 11044 1 194 . 1 1 31 31 CYS H H 1 9.10 0.02 . 1 . . . . 31 CYS H . 11044 1 195 . 1 1 31 31 CYS HA H 1 5.34 0.02 . 1 . . . . 31 CYS HA . 11044 1 196 . 1 1 31 31 CYS HB2 H 1 2.37 0.02 . 2 . . . . 31 CYS HB2 . 11044 1 197 . 1 1 31 31 CYS HB3 H 1 2.99 0.02 . 2 . . . . 31 CYS HB3 . 11044 1 198 . 1 1 32 32 GLU H H 1 9.55 0.02 . 1 . . . . 32 GLU H . 11044 1 199 . 1 1 32 32 GLU HA H 1 4.96 0.02 . 1 . . . . 32 GLU HA . 11044 1 200 . 1 1 32 32 GLU HB2 H 1 1.69 0.02 . 2 . . . . 32 GLU HB2 . 11044 1 201 . 1 1 32 32 GLU HB3 H 1 1.69 0.02 . 2 . . . . 32 GLU HB3 . 11044 1 202 . 1 1 32 32 GLU HG2 H 1 2.24 0.02 . 2 . . . . 32 GLU HG2 . 11044 1 203 . 1 1 32 32 GLU HG3 H 1 2.46 0.02 . 2 . . . . 32 GLU HG3 . 11044 1 204 . 1 1 33 33 ARG H H 1 9.31 0.02 . 1 . . . . 33 ARG H . 11044 1 205 . 1 1 33 33 ARG HA H 1 3.81 0.02 . 1 . . . . 33 ARG HA . 11044 1 206 . 1 1 33 33 ARG HB2 H 1 1.27 0.02 . 2 . . . . 33 ARG HB2 . 11044 1 207 . 1 1 33 33 ARG HB3 H 1 1.49 0.02 . 2 . . . . 33 ARG HB3 . 11044 1 208 . 1 1 33 33 ARG HD2 H 1 2.60 0.02 . 2 . . . . 33 ARG HD2 . 11044 1 209 . 1 1 33 33 ARG HD3 H 1 2.63 0.02 . 2 . . . . 33 ARG HD3 . 11044 1 210 . 1 1 33 33 ARG HE H 1 6.73 0.02 . 1 . . . . 33 ARG HE . 11044 1 211 . 1 1 33 33 ARG HG2 H 1 1.17 0.02 . 2 . . . . 33 ARG HG2 . 11044 1 212 . 1 1 33 33 ARG HG3 H 1 1.17 0.02 . 2 . . . . 33 ARG HG3 . 11044 1 213 . 1 1 34 34 LYS H H 1 8.24 0.02 . 1 . . . . 34 LYS H . 11044 1 214 . 1 1 34 34 LYS HA H 1 4.16 0.02 . 1 . . . . 34 LYS HA . 11044 1 215 . 1 1 34 34 LYS HB2 H 1 1.32 0.02 . 2 . . . . 34 LYS HB2 . 11044 1 216 . 1 1 34 34 LYS HB3 H 1 1.41 0.02 . 2 . . . . 34 LYS HB3 . 11044 1 217 . 1 1 34 34 LYS HD2 H 1 1.40 0.02 . 2 . . . . 34 LYS HD2 . 11044 1 218 . 1 1 34 34 LYS HD3 H 1 1.40 0.02 . 2 . . . . 34 LYS HD3 . 11044 1 219 . 1 1 34 34 LYS HE2 H 1 2.73 0.02 . 2 . . . . 34 LYS HE2 . 11044 1 220 . 1 1 34 34 LYS HE3 H 1 2.73 0.02 . 2 . . . . 34 LYS HE3 . 11044 1 221 . 1 1 34 34 LYS HG2 H 1 1.02 0.02 . 2 . . . . 34 LYS HG2 . 11044 1 222 . 1 1 34 34 LYS HG3 H 1 1.02 0.02 . 2 . . . . 34 LYS HG3 . 11044 1 223 . 1 1 34 34 LYS HZ1 H 1 7.55 0.02 . 1 . . . . 34 LYS QZ . 11044 1 224 . 1 1 34 34 LYS HZ2 H 1 7.55 0.02 . 1 . . . . 34 LYS QZ . 11044 1 225 . 1 1 34 34 LYS HZ3 H 1 7.55 0.02 . 1 . . . . 34 LYS QZ . 11044 1 226 . 1 1 35 35 TRP H H 1 7.85 0.02 . 1 . . . . 35 TRP H . 11044 1 227 . 1 1 35 35 TRP HA H 1 4.69 0.02 . 1 . . . . 35 TRP HA . 11044 1 228 . 1 1 35 35 TRP HB2 H 1 3.14 0.02 . 2 . . . . 35 TRP HB2 . 11044 1 229 . 1 1 35 35 TRP HB3 H 1 3.25 0.02 . 2 . . . . 35 TRP HB3 . 11044 1 230 . 1 1 35 35 TRP HD1 H 1 7.20 0.02 . 1 . . . . 35 TRP HD1 . 11044 1 231 . 1 1 35 35 TRP HE1 H 1 10.1 0.02 . 1 . . . . 35 TRP HE1 . 11044 1 232 . 1 1 35 35 TRP HH2 H 1 7.38 0.02 . 1 . . . . 35 TRP HH2 . 11044 1 233 . 1 1 35 35 TRP HZ2 H 1 7.38 0.02 . 1 . . . . 35 TRP HZ2 . 11044 1 234 . 1 1 35 35 TRP HZ3 H 1 7.19 0.02 . 1 . . . . 35 TRP HZ3 . 11044 1 235 . 1 1 36 36 LYS H H 1 8.36 0.02 . 1 . . . . 36 LYS H . 11044 1 236 . 1 1 36 36 LYS HA H 1 3.97 0.02 . 1 . . . . 36 LYS HA . 11044 1 237 . 1 1 36 36 LYS HB2 H 1 1.54 0.02 . 2 . . . . 36 LYS HB2 . 11044 1 238 . 1 1 36 36 LYS HB3 H 1 1.54 0.02 . 2 . . . . 36 LYS HB3 . 11044 1 239 . 1 1 36 36 LYS HD2 H 1 1.54 0.02 . 2 . . . . 36 LYS HD2 . 11044 1 240 . 1 1 36 36 LYS HD3 H 1 1.54 0.02 . 2 . . . . 36 LYS HD3 . 11044 1 241 . 1 1 36 36 LYS HE2 H 1 2.84 0.02 . 2 . . . . 36 LYS HE2 . 11044 1 242 . 1 1 36 36 LYS HE3 H 1 2.84 0.02 . 2 . . . . 36 LYS HE3 . 11044 1 243 . 1 1 36 36 LYS HG2 H 1 0.96 0.02 . 2 . . . . 36 LYS HG2 . 11044 1 244 . 1 1 36 36 LYS HG3 H 1 1.06 0.02 . 2 . . . . 36 LYS HG3 . 11044 1 245 . 1 1 36 36 LYS HZ1 H 1 7.49 0.02 . 1 . . . . 36 LYS QZ . 11044 1 246 . 1 1 36 36 LYS HZ2 H 1 7.49 0.02 . 1 . . . . 36 LYS QZ . 11044 1 247 . 1 1 36 36 LYS HZ3 H 1 7.49 0.02 . 1 . . . . 36 LYS QZ . 11044 1 248 . 1 1 37 37 TYR H H 1 7.75 0.02 . 1 . . . . 37 TYR H . 11044 1 249 . 1 1 37 37 TYR HA H 1 4.52 0.02 . 1 . . . . 37 TYR HA . 11044 1 250 . 1 1 37 37 TYR HB2 H 1 2.84 0.02 . 2 . . . . 37 TYR HB2 . 11044 1 251 . 1 1 37 37 TYR HB3 H 1 2.96 0.02 . 2 . . . . 37 TYR HB3 . 11044 1 252 . 1 1 37 37 TYR HD1 H 1 7.00 0.02 . 3 . . . . 37 TYR HD1 . 11044 1 253 . 1 1 37 37 TYR HE1 H 1 6.75 0.02 . 3 . . . . 37 TYR HE1 . 11044 1 254 . 1 1 38 38 LEU H H 1 8.02 0.02 . 1 . . . . 38 LEU H . 11044 1 255 . 1 1 38 38 LEU HA H 1 4.20 0.02 . 1 . . . . 38 LEU HA . 11044 1 256 . 1 1 38 38 LEU HB2 H 1 1.45 0.02 . 2 . . . . 38 LEU HB2 . 11044 1 257 . 1 1 38 38 LEU HB3 H 1 1.45 0.02 . 2 . . . . 38 LEU HB3 . 11044 1 258 . 1 1 38 38 LEU HD11 H 1 0.76 0.02 . 2 . . . . 38 LEU MD1 . 11044 1 259 . 1 1 38 38 LEU HD12 H 1 0.76 0.02 . 2 . . . . 38 LEU MD1 . 11044 1 260 . 1 1 38 38 LEU HD13 H 1 0.76 0.02 . 2 . . . . 38 LEU MD1 . 11044 1 261 . 1 1 38 38 LEU HD21 H 1 0.83 0.02 . 2 . . . . 38 LEU MD2 . 11044 1 262 . 1 1 38 38 LEU HD22 H 1 0.83 0.02 . 2 . . . . 38 LEU MD2 . 11044 1 263 . 1 1 38 38 LEU HD23 H 1 0.83 0.02 . 2 . . . . 38 LEU MD2 . 11044 1 264 . 1 1 38 38 LEU HG H 1 1.40 0.02 . 1 . . . . 38 LEU HG . 11044 1 265 . 1 1 39 39 PHE H H 1 7.89 0.02 . 1 . . . . 39 PHE H . 11044 1 266 . 1 1 39 39 PHE HA H 1 4.53 0.02 . 1 . . . . 39 PHE HA . 11044 1 267 . 1 1 39 39 PHE HB2 H 1 2.76 0.02 . 2 . . . . 39 PHE HB2 . 11044 1 268 . 1 1 39 39 PHE HB3 H 1 2.97 0.02 . 2 . . . . 39 PHE HB3 . 11044 1 269 . 1 1 39 39 PHE HD1 H 1 7.10 0.02 . 3 . . . . 39 PHE HD1 . 11044 1 270 . 1 1 39 39 PHE HD2 H 1 7.22 0.02 . 3 . . . . 39 PHE HD2 . 11044 1 271 . 1 1 40 40 THR H H 1 8.06 0.02 . 1 . . . . 40 THR H . 11044 1 272 . 1 1 40 40 THR HA H 1 4.17 0.02 . 1 . . . . 40 THR HA . 11044 1 273 . 1 1 40 40 THR HB H 1 4.17 0.02 . 1 . . . . 40 THR HB . 11044 1 274 . 1 1 41 41 GLY H H 1 7.50 0.02 . 1 . . . . 41 GLY H . 11044 1 275 . 1 1 41 41 GLY HA2 H 1 3.70 0.02 . 2 . . . . 41 GLY HA2 . 11044 1 276 . 1 1 41 41 GLY HA3 H 1 3.91 0.02 . 2 . . . . 41 GLY HA3 . 11044 1 277 . 1 1 42 42 GLU H H 1 7.88 0.02 . 1 . . . . 42 GLU H . 11044 1 278 . 1 1 42 42 GLU HA H 1 4.35 0.02 . 1 . . . . 42 GLU HA . 11044 1 279 . 1 1 42 42 GLU HB2 H 1 1.79 0.02 . 2 . . . . 42 GLU HB2 . 11044 1 280 . 1 1 42 42 GLU HB3 H 1 2.04 0.02 . 2 . . . . 42 GLU HB3 . 11044 1 281 . 1 1 42 42 GLU HG2 H 1 2.39 0.02 . 2 . . . . 42 GLU HG2 . 11044 1 282 . 1 1 42 42 GLU HG3 H 1 2.39 0.02 . 2 . . . . 42 GLU HG3 . 11044 1 283 . 1 1 43 43 CYS H H 1 8.43 0.02 . 1 . . . . 43 CYS H . 11044 1 284 . 1 1 43 43 CYS HA H 1 4.70 0.02 . 1 . . . . 43 CYS HA . 11044 1 285 . 1 1 43 43 CYS HB2 H 1 3.00 0.02 . 2 . . . . 43 CYS HB2 . 11044 1 286 . 1 1 43 43 CYS HB3 H 1 3.40 0.02 . 2 . . . . 43 CYS HB3 . 11044 1 stop_ save_