data_6576 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6576 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Solution structure and automated disulfide bond determination of Crotamine' 'Structure analysis' . 6576 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6576 _Entry.Title ; Backbone and sidechain 1H assignments of Crotamine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-04-01 _Entry.Accession_date 2005-04-01 _Entry.Last_release_date 2005-10-28 _Entry.Original_release_date 2005-10-28 _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 . _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 Valmir Fadel . . . 6576 2 Pascal Bettendorff . . . 6576 3 Torsten Herrmann . . . 6576 4 Walter 'de Azevedo' . F. Jr. 6576 5 Eduardo Oliveira . B. . 6576 6 Tetsuo Yamane . . . 6576 7 Kurt Wuthrich . . . 6576 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 6576 coupling_constants 1 6576 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 510 6576 'coupling constants' 22 6576 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 . . 2005-10-28 2005-04-01 original author . 6576 stop_ save_ ############### # Citations # ############### save_Crotamine_structure_and_disulfide_bonds _Citation.Sf_category citations _Citation.Sf_framecode Crotamine_structure_and_disulfide_bonds _Citation.Entry_ID 6576 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Automated NMR structure determination and disulfide bond identification of the myotoxin crotamine from Crotalus durissus terrificus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Toxicon _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year 2005 _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 Valmir Fadel . . . 6576 1 2 Pascal Bettendorff . . . 6576 1 3 Torsten Herrmann . . . 6576 1 4 Walter 'de Azevedo' . F. Jr. 6576 1 5 Eduardo Oliveira . B. . 6576 1 6 Tetsuo Yamane . . . 6576 1 7 Kurt Wuthrich . . . 6576 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID myotoxin 6576 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6576 _Assembly.ID 1 _Assembly.Name monomer _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 6576 1 stop_ 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 Crotamine 1 $Crotamine . . yes native no no . . . 6576 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 36 36 SG . . . . . . . . . . 6576 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . 6576 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . 6576 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Crotamine _Entity.Sf_category entity _Entity.Sf_framecode Crotamine _Entity.Entry_ID 6576 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Crotamine _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 ; YKQCHKKGGHCFPKEKICLP PSSDFGKMDCRWRWKCCKKG SG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 1H5O . "Solution Structure Of Crotamine, A Neurotoxin From Crotalus Durissus Terrificus" . . . . . 100.00 42 100.00 100.00 9.72e-21 . . . . 6576 1 2 no PDB 1Z99 . "Solution Structure Of Crotamine, A Myotoxin From Crotalus Durissus Terrificus" . . . . . 100.00 42 100.00 100.00 9.72e-21 . . . . 6576 1 3 no PDB 4GV5 . "X-ray Structure Of Crotamine, A Cell-penetrating Peptide From The Brazilian Snake Crotalus Durissus Terrificus" . . . . . 100.00 42 100.00 100.00 9.72e-21 . . . . 6576 1 4 no GB AAC02995 . "crotamine precursor [Crotalus durissus terrificus]" . . . . . 100.00 65 97.62 100.00 2.55e-21 . . . . 6576 1 5 no GB AAC06241 . "crotamine isoform precursor [Crotalus durissus terrificus]" . . . . . 100.00 65 100.00 100.00 1.16e-21 . . . . 6576 1 6 no GB AAC19036 . "crotamine precursor [Crotalus durissus terrificus]" . . . . . 100.00 64 97.62 100.00 2.49e-21 . . . . 6576 1 7 no GB AAF34910 . "crotamine [Crotalus durissus terrificus]" . . . . . 100.00 65 100.00 100.00 1.16e-21 . . . . 6576 1 8 no GB AAF34911 . "crotamine [Crotalus durissus terrificus]" . . . . . 100.00 65 100.00 100.00 1.16e-21 . . . . 6576 1 9 no PRF 751420A . crotamine . . . . . 100.00 42 100.00 100.00 9.72e-21 . . . . 6576 1 10 no SP O57540 . "RecName: Full=Crotamine CRO1; Flags: Precursor [Crotalus durissus terrificus]" . . . . . 100.00 65 97.62 100.00 2.55e-21 . . . . 6576 1 11 no SP O73799 . "RecName: Full=Crotamine CRO3; Flags: Precursor [Crotalus durissus terrificus]" . . . . . 100.00 64 97.62 100.00 2.49e-21 . . . . 6576 1 12 no SP P63327 . "RecName: Full=Crotamine Ile-19; Short=CRO_Ile-19 [Crotalus durissus ruruima]" . . . . . 100.00 42 97.62 100.00 2.00e-20 . . . . 6576 1 13 no SP Q9PWF3 . "RecName: Full=Crotamine; Short=Crt; AltName: Full=Myotoxin; Flags: Precursor [Crotalus durissus terrificus]" . . . . . 100.00 65 100.00 100.00 1.16e-21 . . . . 6576 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 . TYR . 6576 1 2 . LYS . 6576 1 3 . GLN . 6576 1 4 . CYS . 6576 1 5 . HIS . 6576 1 6 . LYS . 6576 1 7 . LYS . 6576 1 8 . GLY . 6576 1 9 . GLY . 6576 1 10 . HIS . 6576 1 11 . CYS . 6576 1 12 . PHE . 6576 1 13 . PRO . 6576 1 14 . LYS . 6576 1 15 . GLU . 6576 1 16 . LYS . 6576 1 17 . ILE . 6576 1 18 . CYS . 6576 1 19 . LEU . 6576 1 20 . PRO . 6576 1 21 . PRO . 6576 1 22 . SER . 6576 1 23 . SER . 6576 1 24 . ASP . 6576 1 25 . PHE . 6576 1 26 . GLY . 6576 1 27 . LYS . 6576 1 28 . MET . 6576 1 29 . ASP . 6576 1 30 . CYS . 6576 1 31 . ARG . 6576 1 32 . TRP . 6576 1 33 . ARG . 6576 1 34 . TRP . 6576 1 35 . LYS . 6576 1 36 . CYS . 6576 1 37 . CYS . 6576 1 38 . LYS . 6576 1 39 . LYS . 6576 1 40 . GLY . 6576 1 41 . SER . 6576 1 42 . GLY . 6576 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 . TYR 1 1 6576 1 . LYS 2 2 6576 1 . GLN 3 3 6576 1 . CYS 4 4 6576 1 . HIS 5 5 6576 1 . LYS 6 6 6576 1 . LYS 7 7 6576 1 . GLY 8 8 6576 1 . GLY 9 9 6576 1 . HIS 10 10 6576 1 . CYS 11 11 6576 1 . PHE 12 12 6576 1 . PRO 13 13 6576 1 . LYS 14 14 6576 1 . GLU 15 15 6576 1 . LYS 16 16 6576 1 . ILE 17 17 6576 1 . CYS 18 18 6576 1 . LEU 19 19 6576 1 . PRO 20 20 6576 1 . PRO 21 21 6576 1 . SER 22 22 6576 1 . SER 23 23 6576 1 . ASP 24 24 6576 1 . PHE 25 25 6576 1 . GLY 26 26 6576 1 . LYS 27 27 6576 1 . MET 28 28 6576 1 . ASP 29 29 6576 1 . CYS 30 30 6576 1 . ARG 31 31 6576 1 . TRP 32 32 6576 1 . ARG 33 33 6576 1 . TRP 34 34 6576 1 . LYS 35 35 6576 1 . CYS 36 36 6576 1 . CYS 37 37 6576 1 . LYS 38 38 6576 1 . LYS 39 39 6576 1 . GLY 40 40 6576 1 . SER 41 41 6576 1 . GLY 42 42 6576 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 6576 _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 $Crotamine . 8732 organism . 'Crotalus durissus terrificus' 'tropical rattlesnake' . . Eukaryota Metazoa Crotalus 'durissus terrificus' . . . . . . . . . . . . . . . . . . . . . 6576 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 6576 _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 $Crotamine . 'Purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6576 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_D2O_sample _Sample.Sf_category sample _Sample.Sf_framecode D2O_sample _Sample.Entry_ID 6576 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Crotamine in 100% D2O' _Sample.Aggregate_sample_number 1 _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 Crotamine no . . 1 $Crotamine . . 1.8 . . mM 0.2 . . . 6576 1 2 D2O . . . . . . . 100 . . % . . . . 6576 1 stop_ save_ save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 6576 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Crotamine in 95% H2O / 5% D2O' _Sample.Aggregate_sample_number 1 _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 Crotamine no . . 1 $Crotamine . . 1.8 . . mM 0.2 . . . 6576 2 2 D2O . . . . . . . 5 . . % . . . . 6576 2 3 H2O . . . . . . . 95 . . % . . . . 6576 2 stop_ save_ ####################### # Sample conditions # ####################### save_higher_temperature _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode higher_temperature _Sample_condition_list.Entry_ID 6576 _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 5.8 0.2 pH 6576 1 temperature 313.4 0.1 K 6576 1 stop_ save_ save_room_temperature _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode room_temperature _Sample_condition_list.Entry_ID 6576 _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 5.8 0.2 pH 6576 2 temperature 293.4 0.1 K 6576 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6576 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6576 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 6576 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 6576 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 6576 _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 [1H,_1H]-DQF-COSY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6576 1 2 [1H,_1H]-TOCSY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6576 1 3 [1H,_1H]-NOESY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6576 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 6576 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $Crotamine_structure_and_disulfide_bonds . . 1 $Crotamine_structure_and_disulfide_bonds 6576 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_in_d2o _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_in_d2o _Assigned_chem_shift_list.Entry_ID 6576 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $room_temperature _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 0.017 _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 [1H,_1H]-DQF-COSY 1 $D2O_sample isotropic 6576 1 2 [1H,_1H]-TOCSY 1 $D2O_sample isotropic 6576 1 3 [1H,_1H]-NOESY 1 $D2O_sample isotropic 6576 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 TYR HA H 1 3.34 0.017 . 1 . . . . 1 TYR HA . 6576 1 2 . 1 1 1 1 TYR HB2 H 1 2.68 0.017 . 2 . . . . 1 TYR HB2 . 6576 1 3 . 1 1 1 1 TYR HB3 H 1 2.57 0.017 . 2 . . . . 1 TYR HB3 . 6576 1 4 . 1 1 1 1 TYR HD1 H 1 6.38 0.017 . 1 . . . . 1 TYR HD1 . 6576 1 5 . 1 1 1 1 TYR HD2 H 1 6.38 0.017 . 1 . . . . 1 TYR HD2 . 6576 1 6 . 1 1 1 1 TYR HE1 H 1 6.64 0.017 . 1 . . . . 1 TYR HE1 . 6576 1 7 . 1 1 1 1 TYR HE2 H 1 6.64 0.017 . 1 . . . . 1 TYR HE2 . 6576 1 8 . 1 1 2 2 LYS HA H 1 3.56 0.017 . 1 . . . . 2 LYS HA . 6576 1 9 . 1 1 2 2 LYS HB2 H 1 1.60 0.017 . 1 . . . . 2 LYS HB2 . 6576 1 10 . 1 1 2 2 LYS HB3 H 1 1.60 0.017 . 1 . . . . 2 LYS HB3 . 6576 1 11 . 1 1 2 2 LYS HG2 H 1 1.08 0.017 . 1 . . . . 2 LYS HG2 . 6576 1 12 . 1 1 2 2 LYS HG3 H 1 1.08 0.017 . 1 . . . . 2 LYS HG3 . 6576 1 13 . 1 1 3 3 GLN HA H 1 4.01 0.017 . 1 . . . . 3 GLN HA . 6576 1 14 . 1 1 3 3 GLN HB2 H 1 1.84 0.017 . 1 . . . . 3 GLN HB2 . 6576 1 15 . 1 1 3 3 GLN HB3 H 1 1.84 0.017 . 1 . . . . 3 GLN HB3 . 6576 1 16 . 1 1 3 3 GLN HG2 H 1 2.37 0.017 . 2 . . . . 3 GLN HG2 . 6576 1 17 . 1 1 3 3 GLN HG3 H 1 2.24 0.017 . 2 . . . . 3 GLN HG3 . 6576 1 18 . 1 1 3 3 GLN HE21 H 1 7.45 0.017 . 2 . . . . 3 GLN HE21 . 6576 1 19 . 1 1 3 3 GLN HE22 H 1 6.82 0.017 . 2 . . . . 3 GLN HE22 . 6576 1 20 . 1 1 4 4 CYS HA H 1 4.59 0.017 . 1 . . . . 4 CYS HA . 6576 1 21 . 1 1 4 4 CYS HB2 H 1 3.13 0.017 . 2 . . . . 4 CYS HB2 . 6576 1 22 . 1 1 4 4 CYS HB3 H 1 3.08 0.017 . 2 . . . . 4 CYS HB3 . 6576 1 23 . 1 1 5 5 HIS HA H 1 4.93 0.017 . 1 . . . . 5 HIS HA . 6576 1 24 . 1 1 5 5 HIS HB2 H 1 3.26 0.017 . 2 . . . . 5 HIS HB2 . 6576 1 25 . 1 1 5 5 HIS HB3 H 1 3.22 0.017 . 2 . . . . 5 HIS HB3 . 6576 1 26 . 1 1 5 5 HIS HD2 H 1 6.96 0.017 . 1 . . . . 5 HIS HD2 . 6576 1 27 . 1 1 5 5 HIS HE1 H 1 7.59 0.017 . 1 . . . . 5 HIS HE1 . 6576 1 28 . 1 1 6 6 LYS HA H 1 4.10 0.017 . 1 . . . . 6 LYS HA . 6576 1 29 . 1 1 6 6 LYS HB2 H 1 1.96 0.017 . 1 . . . . 6 LYS HB2 . 6576 1 30 . 1 1 6 6 LYS HB3 H 1 1.96 0.017 . 1 . . . . 6 LYS HB3 . 6576 1 31 . 1 1 6 6 LYS HG2 H 1 1.58 0.017 . 2 . . . . 6 LYS HG2 . 6576 1 32 . 1 1 6 6 LYS HG3 H 1 1.50 0.017 . 2 . . . . 6 LYS HG3 . 6576 1 33 . 1 1 6 6 LYS HD2 H 1 1.67 0.017 . 1 . . . . 6 LYS HD2 . 6576 1 34 . 1 1 6 6 LYS HD3 H 1 1.67 0.017 . 1 . . . . 6 LYS HD3 . 6576 1 35 . 1 1 6 6 LYS HE2 H 1 2.94 0.017 . 1 . . . . 6 LYS HE2 . 6576 1 36 . 1 1 6 6 LYS HE3 H 1 2.94 0.017 . 1 . . . . 6 LYS HE3 . 6576 1 37 . 1 1 7 7 LYS HA H 1 4.17 0.017 . 1 . . . . 7 LYS HA . 6576 1 38 . 1 1 7 7 LYS HB2 H 1 1.73 0.017 . 2 . . . . 7 LYS HB2 . 6576 1 39 . 1 1 7 7 LYS HB3 H 1 1.65 0.017 . 2 . . . . 7 LYS HB3 . 6576 1 40 . 1 1 7 7 LYS HG2 H 1 1.20 0.017 . 1 . . . . 7 LYS HG2 . 6576 1 41 . 1 1 7 7 LYS HG3 H 1 1.20 0.017 . 1 . . . . 7 LYS HG3 . 6576 1 42 . 1 1 7 7 LYS HD2 H 1 1.35 0.017 . 2 . . . . 7 LYS HD2 . 6576 1 43 . 1 1 7 7 LYS HD3 H 1 1.15 0.017 . 2 . . . . 7 LYS HD3 . 6576 1 44 . 1 1 7 7 LYS HE2 H 1 2.37 0.017 . 2 . . . . 7 LYS HE2 . 6576 1 45 . 1 1 7 7 LYS HE3 H 1 2.21 0.017 . 2 . . . . 7 LYS HE3 . 6576 1 46 . 1 1 8 8 GLY HA2 H 1 4.34 0.017 . 2 . . . . 8 GLY HA1 . 6576 1 47 . 1 1 8 8 GLY HA3 H 1 3.86 0.017 . 2 . . . . 8 GLY HA2 . 6576 1 48 . 1 1 9 9 GLY HA2 H 1 4.99 0.017 . 2 . . . . 9 GLY HA1 . 6576 1 49 . 1 1 9 9 GLY HA3 H 1 3.58 0.017 . 2 . . . . 9 GLY HA2 . 6576 1 50 . 1 1 10 10 HIS HA H 1 4.68 0.017 . 1 . . . . 10 HIS HA . 6576 1 51 . 1 1 10 10 HIS HB2 H 1 2.71 0.017 . 2 . . . . 10 HIS HB2 . 6576 1 52 . 1 1 10 10 HIS HB3 H 1 2.70 0.017 . 2 . . . . 10 HIS HB3 . 6576 1 53 . 1 1 10 10 HIS HD2 H 1 6.39 0.017 . 1 . . . . 10 HIS HD2 . 6576 1 54 . 1 1 10 10 HIS HE1 H 1 7.46 0.017 . 1 . . . . 10 HIS HE1 . 6576 1 55 . 1 1 11 11 CYS HA H 1 5.73 0.017 . 1 . . . . 11 CYS HA . 6576 1 56 . 1 1 11 11 CYS HB2 H 1 3.13 0.017 . 2 . . . . 11 CYS HB2 . 6576 1 57 . 1 1 11 11 CYS HB3 H 1 2.88 0.017 . 2 . . . . 11 CYS HB3 . 6576 1 58 . 1 1 12 12 PHE HA H 1 4.95 0.017 . 1 . . . . 12 PHE HA . 6576 1 59 . 1 1 12 12 PHE HB2 H 1 2.95 0.017 . 2 . . . . 12 PHE HB2 . 6576 1 60 . 1 1 12 12 PHE HB3 H 1 2.39 0.017 . 2 . . . . 12 PHE HB3 . 6576 1 61 . 1 1 12 12 PHE HD1 H 1 7.34 0.017 . 1 . . . . 12 PHE HD1 . 6576 1 62 . 1 1 12 12 PHE HD2 H 1 7.34 0.017 . 1 . . . . 12 PHE HD2 . 6576 1 63 . 1 1 12 12 PHE HE1 H 1 7.38 0.017 . 1 . . . . 12 PHE HE1 . 6576 1 64 . 1 1 12 12 PHE HE2 H 1 7.38 0.017 . 1 . . . . 12 PHE HE2 . 6576 1 65 . 1 1 12 12 PHE HZ H 1 7.32 0.017 . 1 . . . . 12 PHE HZ . 6576 1 66 . 1 1 13 13 PRO HA H 1 3.13 0.017 . 1 . . . . 13 PRO HA . 6576 1 67 . 1 1 13 13 PRO HB2 H 1 1.73 0.017 . 2 . . . . 13 PRO HB2 . 6576 1 68 . 1 1 13 13 PRO HB3 H 1 1.54 0.017 . 2 . . . . 13 PRO HB3 . 6576 1 69 . 1 1 13 13 PRO HG2 H 1 1.08 0.017 . 1 . . . . 13 PRO HG2 . 6576 1 70 . 1 1 13 13 PRO HG3 H 1 1.08 0.017 . 1 . . . . 13 PRO HG3 . 6576 1 71 . 1 1 13 13 PRO HD2 H 1 3.40 0.017 . 2 . . . . 13 PRO HD2 . 6576 1 72 . 1 1 13 13 PRO HD3 H 1 3.21 0.017 . 2 . . . . 13 PRO HD3 . 6576 1 73 . 1 1 14 14 LYS HA H 1 3.58 0.017 . 1 . . . . 14 LYS HA . 6576 1 74 . 1 1 14 14 LYS HB2 H 1 1.67 0.017 . 2 . . . . 14 LYS HB2 . 6576 1 75 . 1 1 14 14 LYS HB3 H 1 1.37 0.017 . 2 . . . . 14 LYS HB3 . 6576 1 76 . 1 1 14 14 LYS HG2 H 1 1.24 0.017 . 2 . . . . 14 LYS HG2 . 6576 1 77 . 1 1 14 14 LYS HG3 H 1 1.07 0.017 . 2 . . . . 14 LYS HG3 . 6576 1 78 . 1 1 14 14 LYS HE2 H 1 2.83 0.017 . 1 . . . . 14 LYS HE2 . 6576 1 79 . 1 1 14 14 LYS HE3 H 1 2.83 0.017 . 1 . . . . 14 LYS HE3 . 6576 1 80 . 1 1 15 15 GLU HA H 1 3.89 0.017 . 1 . . . . 15 GLU HA . 6576 1 81 . 1 1 15 15 GLU HB2 H 1 1.90 0.017 . 2 . . . . 15 GLU HB2 . 6576 1 82 . 1 1 15 15 GLU HB3 H 1 1.82 0.017 . 2 . . . . 15 GLU HB3 . 6576 1 83 . 1 1 15 15 GLU HG2 H 1 2.27 0.017 . 2 . . . . 15 GLU HG2 . 6576 1 84 . 1 1 15 15 GLU HG3 H 1 2.10 0.017 . 2 . . . . 15 GLU HG3 . 6576 1 85 . 1 1 16 16 LYS HA H 1 3.86 0.017 . 1 . . . . 16 LYS HA . 6576 1 86 . 1 1 16 16 LYS HB2 H 1 1.64 0.017 . 1 . . . . 16 LYS HB2 . 6576 1 87 . 1 1 16 16 LYS HB3 H 1 1.64 0.017 . 1 . . . . 16 LYS HB3 . 6576 1 88 . 1 1 16 16 LYS HG2 H 1 0.81 0.017 . 1 . . . . 16 LYS HG2 . 6576 1 89 . 1 1 16 16 LYS HG3 H 1 0.81 0.017 . 1 . . . . 16 LYS HG3 . 6576 1 90 . 1 1 16 16 LYS HD2 H 1 1.31 0.017 . 2 . . . . 16 LYS HD2 . 6576 1 91 . 1 1 16 16 LYS HD3 H 1 1.04 0.017 . 2 . . . . 16 LYS HD3 . 6576 1 92 . 1 1 16 16 LYS HE2 H 1 2.43 0.017 . 2 . . . . 16 LYS HE2 . 6576 1 93 . 1 1 16 16 LYS HE3 H 1 2.08 0.017 . 2 . . . . 16 LYS HE3 . 6576 1 94 . 1 1 17 17 ILE HA H 1 3.92 0.017 . 1 . . . . 17 ILE HA . 6576 1 95 . 1 1 17 17 ILE HB H 1 1.70 0.017 . 1 . . . . 17 ILE HB . 6576 1 96 . 1 1 17 17 ILE HG12 H 1 1.48 0.017 . 2 . . . . 17 ILE HG12 . 6576 1 97 . 1 1 17 17 ILE HG13 H 1 1.08 0.017 . 2 . . . . 17 ILE HG13 . 6576 1 98 . 1 1 17 17 ILE HG21 H 1 0.71 0.017 . 1 . . . . 17 ILE HG2 . 6576 1 99 . 1 1 17 17 ILE HG22 H 1 0.71 0.017 . 1 . . . . 17 ILE HG2 . 6576 1 100 . 1 1 17 17 ILE HG23 H 1 0.71 0.017 . 1 . . . . 17 ILE HG2 . 6576 1 101 . 1 1 17 17 ILE HD11 H 1 0.76 0.017 . 1 . . . . 17 ILE HD1 . 6576 1 102 . 1 1 17 17 ILE HD12 H 1 0.76 0.017 . 1 . . . . 17 ILE HD1 . 6576 1 103 . 1 1 17 17 ILE HD13 H 1 0.76 0.017 . 1 . . . . 17 ILE HD1 . 6576 1 104 . 1 1 18 18 CYS HA H 1 4.39 0.017 . 1 . . . . 18 CYS HA . 6576 1 105 . 1 1 18 18 CYS HB2 H 1 2.82 0.017 . 1 . . . . 18 CYS HB2 . 6576 1 106 . 1 1 18 18 CYS HB3 H 1 2.82 0.017 . 1 . . . . 18 CYS HB3 . 6576 1 107 . 1 1 19 19 LEU HA H 1 4.34 0.017 . 1 . . . . 19 LEU HA . 6576 1 108 . 1 1 19 19 LEU HB2 H 1 1.47 0.017 . 2 . . . . 19 LEU HB2 . 6576 1 109 . 1 1 19 19 LEU HB3 H 1 1.29 0.017 . 2 . . . . 19 LEU HB3 . 6576 1 110 . 1 1 19 19 LEU HG H 1 1.29 0.017 . 1 . . . . 19 LEU HG . 6576 1 111 . 1 1 19 19 LEU HD11 H 1 0.78 0.017 . 2 . . . . 19 LEU HD1 . 6576 1 112 . 1 1 19 19 LEU HD12 H 1 0.78 0.017 . 2 . . . . 19 LEU HD1 . 6576 1 113 . 1 1 19 19 LEU HD13 H 1 0.78 0.017 . 2 . . . . 19 LEU HD1 . 6576 1 114 . 1 1 20 20 PRO HA H 1 4.83 0.017 . 1 . . . . 20 PRO HA . 6576 1 115 . 1 1 20 20 PRO HB2 H 1 2.51 0.017 . 2 . . . . 20 PRO HB2 . 6576 1 116 . 1 1 20 20 PRO HB3 H 1 2.31 0.017 . 2 . . . . 20 PRO HB3 . 6576 1 117 . 1 1 20 20 PRO HG2 H 1 1.92 0.017 . 2 . . . . 20 PRO HG2 . 6576 1 118 . 1 1 20 20 PRO HG3 H 1 1.76 0.017 . 2 . . . . 20 PRO HG3 . 6576 1 119 . 1 1 20 20 PRO HD2 H 1 3.53 0.017 . 2 . . . . 20 PRO HD2 . 6576 1 120 . 1 1 20 20 PRO HD3 H 1 3.39 0.017 . 2 . . . . 20 PRO HD3 . 6576 1 121 . 1 1 21 21 PRO HA H 1 4.43 0.017 . 1 . . . . 21 PRO HA . 6576 1 122 . 1 1 21 21 PRO HB2 H 1 2.50 0.017 . 2 . . . . 21 PRO HB2 . 6576 1 123 . 1 1 21 21 PRO HB3 H 1 1.98 0.017 . 2 . . . . 21 PRO HB3 . 6576 1 124 . 1 1 21 21 PRO HG2 H 1 2.20 0.017 . 2 . . . . 21 PRO HG2 . 6576 1 125 . 1 1 21 21 PRO HG3 H 1 2.02 0.017 . 2 . . . . 21 PRO HG3 . 6576 1 126 . 1 1 21 21 PRO HD2 H 1 3.86 0.017 . 2 . . . . 21 PRO HD2 . 6576 1 127 . 1 1 21 21 PRO HD3 H 1 3.82 0.017 . 2 . . . . 21 PRO HD3 . 6576 1 128 . 1 1 22 22 SER HA H 1 4.25 0.017 . 1 . . . . 22 SER HA . 6576 1 129 . 1 1 22 22 SER HB2 H 1 4.05 0.017 . 2 . . . . 22 SER HB2 . 6576 1 130 . 1 1 22 22 SER HB3 H 1 3.91 0.017 . 2 . . . . 22 SER HB3 . 6576 1 131 . 1 1 23 23 SER HA H 1 4.05 0.017 . 1 . . . . 23 SER HA . 6576 1 132 . 1 1 23 23 SER HB2 H 1 3.80 0.017 . 2 . . . . 23 SER HB2 . 6576 1 133 . 1 1 23 23 SER HB3 H 1 3.77 0.017 . 2 . . . . 23 SER HB3 . 6576 1 134 . 1 1 24 24 ASP HA H 1 4.91 0.017 . 1 . . . . 24 ASP HA . 6576 1 135 . 1 1 24 24 ASP HB2 H 1 3.24 0.017 . 2 . . . . 24 ASP HB2 . 6576 1 136 . 1 1 24 24 ASP HB3 H 1 2.21 0.017 . 2 . . . . 24 ASP HB3 . 6576 1 137 . 1 1 25 25 PHE HA H 1 5.03 0.017 . 1 . . . . 25 PHE HA . 6576 1 138 . 1 1 25 25 PHE HB2 H 1 3.58 0.017 . 2 . . . . 25 PHE HB2 . 6576 1 139 . 1 1 25 25 PHE HB3 H 1 2.64 0.017 . 2 . . . . 25 PHE HB3 . 6576 1 140 . 1 1 25 25 PHE HD1 H 1 7.07 0.017 . 1 . . . . 25 PHE HD1 . 6576 1 141 . 1 1 25 25 PHE HD2 H 1 7.07 0.017 . 1 . . . . 25 PHE HD2 . 6576 1 142 . 1 1 25 25 PHE HE1 H 1 7.20 0.017 . 1 . . . . 25 PHE HE1 . 6576 1 143 . 1 1 25 25 PHE HE2 H 1 7.20 0.017 . 1 . . . . 25 PHE HE2 . 6576 1 144 . 1 1 26 26 GLY HA2 H 1 4.33 0.017 . 2 . . . . 26 GLY HA1 . 6576 1 145 . 1 1 26 26 GLY HA3 H 1 3.94 0.017 . 2 . . . . 26 GLY HA2 . 6576 1 146 . 1 1 27 27 LYS HA H 1 3.95 0.017 . 1 . . . . 27 LYS HA . 6576 1 147 . 1 1 27 27 LYS HB2 H 1 1.91 0.017 . 2 . . . . 27 LYS HB2 . 6576 1 148 . 1 1 27 27 LYS HB3 H 1 1.84 0.017 . 2 . . . . 27 LYS HB3 . 6576 1 149 . 1 1 27 27 LYS HG2 H 1 1.62 0.017 . 2 . . . . 27 LYS HG2 . 6576 1 150 . 1 1 27 27 LYS HG3 H 1 1.39 0.017 . 2 . . . . 27 LYS HG3 . 6576 1 151 . 1 1 27 27 LYS HD2 H 1 1.80 0.017 . 2 . . . . 27 LYS HD2 . 6576 1 152 . 1 1 27 27 LYS HD3 H 1 1.70 0.017 . 2 . . . . 27 LYS HD3 . 6576 1 153 . 1 1 27 27 LYS HE2 H 1 3.07 0.017 . 2 . . . . 27 LYS HE2 . 6576 1 154 . 1 1 27 27 LYS HE3 H 1 3.00 0.017 . 2 . . . . 27 LYS HE3 . 6576 1 155 . 1 1 28 28 MET HA H 1 3.92 0.017 . 1 . . . . 28 MET HA . 6576 1 156 . 1 1 28 28 MET HB2 H 1 2.23 0.017 . 2 . . . . 28 MET HB2 . 6576 1 157 . 1 1 28 28 MET HB3 H 1 1.88 0.017 . 2 . . . . 28 MET HB3 . 6576 1 158 . 1 1 28 28 MET HG2 H 1 2.60 0.017 . 2 . . . . 28 MET HG2 . 6576 1 159 . 1 1 28 28 MET HG3 H 1 2.44 0.017 . 2 . . . . 28 MET HG3 . 6576 1 160 . 1 1 28 28 MET HE1 H 1 1.84 0.017 . 1 . . . . 28 MET HE . 6576 1 161 . 1 1 28 28 MET HE2 H 1 1.84 0.017 . 1 . . . . 28 MET HE . 6576 1 162 . 1 1 28 28 MET HE3 H 1 1.84 0.017 . 1 . . . . 28 MET HE . 6576 1 163 . 1 1 29 29 ASP HA H 1 4.71 0.017 . 1 . . . . 29 ASP HA . 6576 1 164 . 1 1 29 29 ASP HB2 H 1 3.02 0.017 . 2 . . . . 29 ASP HB2 . 6576 1 165 . 1 1 29 29 ASP HB3 H 1 2.42 0.017 . 2 . . . . 29 ASP HB3 . 6576 1 166 . 1 1 30 30 CYS HA H 1 4.58 0.017 . 1 . . . . 30 CYS HA . 6576 1 167 . 1 1 30 30 CYS HB2 H 1 3.17 0.017 . 2 . . . . 30 CYS HB2 . 6576 1 168 . 1 1 30 30 CYS HB3 H 1 3.10 0.017 . 2 . . . . 30 CYS HB3 . 6576 1 169 . 1 1 31 31 ARG HA H 1 4.14 0.017 . 1 . . . . 31 ARG HA . 6576 1 170 . 1 1 31 31 ARG HB2 H 1 1.69 0.017 . 2 . . . . 31 ARG HB2 . 6576 1 171 . 1 1 31 31 ARG HB3 H 1 1.52 0.017 . 2 . . . . 31 ARG HB3 . 6576 1 172 . 1 1 31 31 ARG HG2 H 1 1.39 0.017 . 2 . . . . 31 ARG HG2 . 6576 1 173 . 1 1 31 31 ARG HG3 H 1 1.35 0.017 . 2 . . . . 31 ARG HG3 . 6576 1 174 . 1 1 31 31 ARG HD2 H 1 2.61 0.017 . 2 . . . . 31 ARG HD2 . 6576 1 175 . 1 1 31 31 ARG HD3 H 1 2.55 0.017 . 2 . . . . 31 ARG HD3 . 6576 1 176 . 1 1 32 32 TRP HA H 1 4.46 0.017 . 1 . . . . 32 TRP HA . 6576 1 177 . 1 1 32 32 TRP HB2 H 1 3.34 0.017 . 2 . . . . 32 TRP HB2 . 6576 1 178 . 1 1 32 32 TRP HB3 H 1 3.20 0.017 . 2 . . . . 32 TRP HB3 . 6576 1 179 . 1 1 32 32 TRP HD1 H 1 7.32 0.017 . 1 . . . . 32 TRP HD1 . 6576 1 180 . 1 1 32 32 TRP HE1 H 1 10.24 0.017 . 1 . . . . 32 TRP HE1 . 6576 1 181 . 1 1 32 32 TRP HE3 H 1 7.64 0.017 . 1 . . . . 32 TRP HE3 . 6576 1 182 . 1 1 32 32 TRP HZ2 H 1 7.50 0.017 . 1 . . . . 32 TRP HZ2 . 6576 1 183 . 1 1 32 32 TRP HZ3 H 1 7.17 0.017 . 1 . . . . 32 TRP HZ3 . 6576 1 184 . 1 1 32 32 TRP HH2 H 1 7.25 0.017 . 1 . . . . 32 TRP HH2 . 6576 1 185 . 1 1 33 33 ARG HA H 1 3.38 0.017 . 1 . . . . 33 ARG HA . 6576 1 186 . 1 1 33 33 ARG HB2 H 1 1.93 0.017 . 2 . . . . 33 ARG HB2 . 6576 1 187 . 1 1 33 33 ARG HB3 H 1 1.82 0.017 . 2 . . . . 33 ARG HB3 . 6576 1 188 . 1 1 33 33 ARG HG2 H 1 0.89 0.017 . 2 . . . . 33 ARG HG2 . 6576 1 189 . 1 1 33 33 ARG HG3 H 1 0.56 0.017 . 2 . . . . 33 ARG HG3 . 6576 1 190 . 1 1 33 33 ARG HD2 H 1 2.77 0.017 . 1 . . . . 33 ARG HD2 . 6576 1 191 . 1 1 33 33 ARG HD3 H 1 2.77 0.017 . 1 . . . . 33 ARG HD3 . 6576 1 192 . 1 1 34 34 TRP HA H 1 5.09 0.017 . 1 . . . . 34 TRP HA . 6576 1 193 . 1 1 34 34 TRP HB2 H 1 3.43 0.017 . 2 . . . . 34 TRP HB2 . 6576 1 194 . 1 1 34 34 TRP HB3 H 1 3.07 0.017 . 2 . . . . 34 TRP HB3 . 6576 1 195 . 1 1 34 34 TRP HD1 H 1 7.34 0.017 . 1 . . . . 34 TRP HD1 . 6576 1 196 . 1 1 34 34 TRP HE1 H 1 10.25 0.017 . 1 . . . . 34 TRP HE1 . 6576 1 197 . 1 1 34 34 TRP HE3 H 1 7.04 0.017 . 1 . . . . 34 TRP HE3 . 6576 1 198 . 1 1 34 34 TRP HZ2 H 1 7.47 0.017 . 1 . . . . 34 TRP HZ2 . 6576 1 199 . 1 1 34 34 TRP HZ3 H 1 7.18 0.017 . 1 . . . . 34 TRP HZ3 . 6576 1 200 . 1 1 34 34 TRP HH2 H 1 7.20 0.017 . 1 . . . . 34 TRP HH2 . 6576 1 201 . 1 1 35 35 LYS HA H 1 4.82 0.017 . 1 . . . . 35 LYS HA . 6576 1 202 . 1 1 35 35 LYS HB2 H 1 1.60 0.017 . 2 . . . . 35 LYS HB2 . 6576 1 203 . 1 1 35 35 LYS HB3 H 1 1.55 0.017 . 2 . . . . 35 LYS HB3 . 6576 1 204 . 1 1 35 35 LYS HG2 H 1 1.19 0.017 . 1 . . . . 35 LYS HG2 . 6576 1 205 . 1 1 35 35 LYS HG3 H 1 1.19 0.017 . 1 . . . . 35 LYS HG3 . 6576 1 206 . 1 1 35 35 LYS HD2 H 1 1.85 0.017 . 2 . . . . 35 LYS HD2 . 6576 1 207 . 1 1 35 35 LYS HD3 H 1 1.42 0.017 . 2 . . . . 35 LYS HD3 . 6576 1 208 . 1 1 35 35 LYS HE2 H 1 2.95 0.017 . 2 . . . . 35 LYS HE2 . 6576 1 209 . 1 1 35 35 LYS HE3 H 1 2.76 0.017 . 2 . . . . 35 LYS HE3 . 6576 1 210 . 1 1 36 36 CYS HA H 1 5.43 0.017 . 1 . . . . 36 CYS HA . 6576 1 211 . 1 1 36 36 CYS HB2 H 1 3.42 0.017 . 2 . . . . 36 CYS HB2 . 6576 1 212 . 1 1 36 36 CYS HB3 H 1 2.97 0.017 . 2 . . . . 36 CYS HB3 . 6576 1 213 . 1 1 37 37 CYS HA H 1 5.40 0.017 . 1 . . . . 37 CYS HA . 6576 1 214 . 1 1 37 37 CYS HB2 H 1 3.11 0.017 . 2 . . . . 37 CYS HB2 . 6576 1 215 . 1 1 37 37 CYS HB3 H 1 3.03 0.017 . 2 . . . . 37 CYS HB3 . 6576 1 216 . 1 1 38 38 LYS HA H 1 3.96 0.017 . 1 . . . . 38 LYS HA . 6576 1 217 . 1 1 38 38 LYS HB2 H 1 1.64 0.017 . 1 . . . . 38 LYS HB2 . 6576 1 218 . 1 1 38 38 LYS HB3 H 1 1.64 0.017 . 1 . . . . 38 LYS HB3 . 6576 1 219 . 1 1 38 38 LYS HG2 H 1 1.55 0.017 . 1 . . . . 38 LYS HG2 . 6576 1 220 . 1 1 38 38 LYS HG3 H 1 1.55 0.017 . 1 . . . . 38 LYS HG3 . 6576 1 221 . 1 1 38 38 LYS HD2 H 1 3.10 0.017 . 1 . . . . 38 LYS HD2 . 6576 1 222 . 1 1 38 38 LYS HD3 H 1 3.10 0.017 . 1 . . . . 38 LYS HD3 . 6576 1 223 . 1 1 38 38 LYS HE2 H 1 3.11 0.017 . 1 . . . . 38 LYS HE2 . 6576 1 224 . 1 1 38 38 LYS HE3 H 1 3.11 0.017 . 1 . . . . 38 LYS HE3 . 6576 1 225 . 1 1 39 39 LYS HA H 1 4.16 0.017 . 1 . . . . 39 LYS HA . 6576 1 226 . 1 1 39 39 LYS HB2 H 1 1.65 0.017 . 2 . . . . 39 LYS HB2 . 6576 1 227 . 1 1 39 39 LYS HB3 H 1 1.60 0.017 . 2 . . . . 39 LYS HB3 . 6576 1 228 . 1 1 39 39 LYS HG2 H 1 1.29 0.017 . 1 . . . . 39 LYS HG2 . 6576 1 229 . 1 1 39 39 LYS HG3 H 1 1.29 0.017 . 1 . . . . 39 LYS HG3 . 6576 1 230 . 1 1 39 39 LYS HD3 H 1 1.41 0.017 . 2 . . . . 39 LYS HD3 . 6576 1 231 . 1 1 40 40 GLY HA2 H 1 4.05 0.017 . 1 . . . . 40 GLY HA1 . 6576 1 232 . 1 1 40 40 GLY HA3 H 1 4.05 0.017 . 1 . . . . 40 GLY HA2 . 6576 1 233 . 1 1 41 41 SER HA H 1 4.47 0.017 . 1 . . . . 41 SER HA . 6576 1 234 . 1 1 41 41 SER HB2 H 1 3.89 0.017 . 2 . . . . 41 SER HB2 . 6576 1 235 . 1 1 41 41 SER HB3 H 1 3.77 0.017 . 2 . . . . 41 SER HB3 . 6576 1 236 . 1 1 42 42 GLY HA2 H 1 3.73 0.017 . 2 . . . . 42 GLY HA1 . 6576 1 237 . 1 1 42 42 GLY HA3 H 1 3.53 0.017 . 2 . . . . 42 GLY HA2 . 6576 1 stop_ save_ save_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list _Assigned_chem_shift_list.Entry_ID 6576 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $room_temperature _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 0.017 _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 [1H,_1H]-DQF-COSY 2 $sample isotropic 6576 2 2 [1H,_1H]-TOCSY 2 $sample isotropic 6576 2 3 [1H,_1H]-NOESY 2 $sample isotropic 6576 2 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 TYR HA H 1 3.35 0.017 . 1 . . . . 1 TYR HA . 6576 2 2 . 1 1 1 1 TYR HB2 H 1 2.68 0.017 . 2 . . . . 1 TYR HB2 . 6576 2 3 . 1 1 1 1 TYR HB3 H 1 2.57 0.017 . 2 . . . . 1 TYR HB3 . 6576 2 4 . 1 1 1 1 TYR HD1 H 1 6.39 0.017 . 1 . . . . 1 TYR HD1 . 6576 2 5 . 1 1 1 1 TYR HD2 H 1 6.39 0.017 . 1 . . . . 1 TYR HD2 . 6576 2 6 . 1 1 1 1 TYR HE1 H 1 6.65 0.017 . 1 . . . . 1 TYR HE1 . 6576 2 7 . 1 1 1 1 TYR HE2 H 1 6.65 0.017 . 1 . . . . 1 TYR HE2 . 6576 2 8 . 1 1 2 2 LYS HA H 1 3.56 0.017 . 1 . . . . 2 LYS HA . 6576 2 9 . 1 1 2 2 LYS HB2 H 1 1.60 0.017 . 1 . . . . 2 LYS HB2 . 6576 2 10 . 1 1 2 2 LYS HB3 H 1 1.60 0.017 . 1 . . . . 2 LYS HB3 . 6576 2 11 . 1 1 2 2 LYS HG2 H 1 1.08 0.017 . 1 . . . . 2 LYS HG2 . 6576 2 12 . 1 1 2 2 LYS HG3 H 1 1.08 0.017 . 1 . . . . 2 LYS HG3 . 6576 2 13 . 1 1 3 3 GLN HA H 1 4.01 0.017 . 1 . . . . 3 GLN HA . 6576 2 14 . 1 1 3 3 GLN HB2 H 1 1.84 0.017 . 1 . . . . 3 GLN HB2 . 6576 2 15 . 1 1 3 3 GLN HB3 H 1 1.84 0.017 . 1 . . . . 3 GLN HB3 . 6576 2 16 . 1 1 3 3 GLN HG2 H 1 2.37 0.017 . 2 . . . . 3 GLN HG2 . 6576 2 17 . 1 1 3 3 GLN HG3 H 1 2.24 0.017 . 2 . . . . 3 GLN HG3 . 6576 2 18 . 1 1 3 3 GLN HE21 H 1 7.45 0.017 . 2 . . . . 3 GLN HE21 . 6576 2 19 . 1 1 3 3 GLN HE22 H 1 6.82 0.017 . 2 . . . . 3 GLN HE22 . 6576 2 20 . 1 1 4 4 CYS H H 1 8.74 0.017 . 1 . . . . 4 CYS HN . 6576 2 21 . 1 1 4 4 CYS HA H 1 4.58 0.017 . 1 . . . . 4 CYS HA . 6576 2 22 . 1 1 4 4 CYS HB2 H 1 3.12 0.017 . 2 . . . . 4 CYS HB2 . 6576 2 23 . 1 1 4 4 CYS HB3 H 1 3.08 0.017 . 2 . . . . 4 CYS HB3 . 6576 2 24 . 1 1 5 5 HIS H H 1 9.27 0.017 . 1 . . . . 5 HIS HN . 6576 2 25 . 1 1 5 5 HIS HA H 1 4.93 0.017 . 1 . . . . 5 HIS HA . 6576 2 26 . 1 1 5 5 HIS HB2 H 1 3.26 0.017 . 2 . . . . 5 HIS HB2 . 6576 2 27 . 1 1 5 5 HIS HB3 H 1 3.23 0.017 . 2 . . . . 5 HIS HB3 . 6576 2 28 . 1 1 5 5 HIS HD2 H 1 6.95 0.017 . 1 . . . . 5 HIS HD2 . 6576 2 29 . 1 1 5 5 HIS HE1 H 1 7.59 0.017 . 1 . . . . 5 HIS HE1 . 6576 2 30 . 1 1 6 6 LYS H H 1 8.37 0.017 . 1 . . . . 6 LYS HN . 6576 2 31 . 1 1 6 6 LYS HA H 1 4.10 0.017 . 1 . . . . 6 LYS HA . 6576 2 32 . 1 1 6 6 LYS HB2 H 1 1.96 0.017 . 1 . . . . 6 LYS HB2 . 6576 2 33 . 1 1 6 6 LYS HB3 H 1 1.96 0.017 . 1 . . . . 6 LYS HB3 . 6576 2 34 . 1 1 6 6 LYS HG2 H 1 1.58 0.017 . 2 . . . . 6 LYS HG2 . 6576 2 35 . 1 1 6 6 LYS HG3 H 1 1.50 0.017 . 2 . . . . 6 LYS HG3 . 6576 2 36 . 1 1 6 6 LYS HD2 H 1 1.67 0.017 . 1 . . . . 6 LYS HD2 . 6576 2 37 . 1 1 6 6 LYS HD3 H 1 1.67 0.017 . 1 . . . . 6 LYS HD3 . 6576 2 38 . 1 1 6 6 LYS HE2 H 1 2.94 0.017 . 1 . . . . 6 LYS HE2 . 6576 2 39 . 1 1 6 6 LYS HE3 H 1 2.94 0.017 . 1 . . . . 6 LYS HE3 . 6576 2 40 . 1 1 7 7 LYS H H 1 7.42 0.017 . 1 . . . . 7 LYS HN . 6576 2 41 . 1 1 7 7 LYS HA H 1 4.18 0.017 . 1 . . . . 7 LYS HA . 6576 2 42 . 1 1 7 7 LYS HB2 H 1 1.73 0.017 . 2 . . . . 7 LYS HB2 . 6576 2 43 . 1 1 7 7 LYS HB3 H 1 1.64 0.017 . 2 . . . . 7 LYS HB3 . 6576 2 44 . 1 1 7 7 LYS HG2 H 1 1.20 0.017 . 1 . . . . 7 LYS HG2 . 6576 2 45 . 1 1 7 7 LYS HG3 H 1 1.20 0.017 . 1 . . . . 7 LYS HG3 . 6576 2 46 . 1 1 7 7 LYS HD2 H 1 1.35 0.017 . 2 . . . . 7 LYS HD2 . 6576 2 47 . 1 1 7 7 LYS HD3 H 1 1.15 0.017 . 2 . . . . 7 LYS HD3 . 6576 2 48 . 1 1 7 7 LYS HE2 H 1 2.37 0.017 . 2 . . . . 7 LYS HE2 . 6576 2 49 . 1 1 7 7 LYS HE3 H 1 2.21 0.017 . 2 . . . . 7 LYS HE3 . 6576 2 50 . 1 1 8 8 GLY H H 1 8.06 0.017 . 1 . . . . 8 GLY HN . 6576 2 51 . 1 1 8 8 GLY HA2 H 1 4.34 0.017 . 2 . . . . 8 GLY HA1 . 6576 2 52 . 1 1 8 8 GLY HA3 H 1 3.86 0.017 . 2 . . . . 8 GLY HA2 . 6576 2 53 . 1 1 9 9 GLY H H 1 8.27 0.017 . 1 . . . . 9 GLY HN . 6576 2 54 . 1 1 9 9 GLY HA2 H 1 4.99 0.017 . 2 . . . . 9 GLY HA1 . 6576 2 55 . 1 1 9 9 GLY HA3 H 1 3.58 0.017 . 2 . . . . 9 GLY HA2 . 6576 2 56 . 1 1 10 10 HIS H H 1 8.72 0.017 . 1 . . . . 10 HIS HN . 6576 2 57 . 1 1 10 10 HIS HA H 1 4.67 0.017 . 1 . . . . 10 HIS HA . 6576 2 58 . 1 1 10 10 HIS HB2 H 1 2.71 0.017 . 2 . . . . 10 HIS HB2 . 6576 2 59 . 1 1 10 10 HIS HB3 H 1 2.70 0.017 . 2 . . . . 10 HIS HB3 . 6576 2 60 . 1 1 10 10 HIS HD2 H 1 6.39 0.017 . 1 . . . . 10 HIS HD2 . 6576 2 61 . 1 1 10 10 HIS HE1 H 1 7.46 0.017 . 1 . . . . 10 HIS HE1 . 6576 2 62 . 1 1 11 11 CYS H H 1 8.60 0.017 . 1 . . . . 11 CYS HN . 6576 2 63 . 1 1 11 11 CYS HA H 1 5.71 0.017 . 1 . . . . 11 CYS HA . 6576 2 64 . 1 1 11 11 CYS HB2 H 1 3.13 0.017 . 2 . . . . 11 CYS HB2 . 6576 2 65 . 1 1 11 11 CYS HB3 H 1 2.89 0.017 . 2 . . . . 11 CYS HB3 . 6576 2 66 . 1 1 12 12 PHE H H 1 10.44 0.017 . 1 . . . . 12 PHE HN . 6576 2 67 . 1 1 12 12 PHE HA H 1 4.95 0.017 . 1 . . . . 12 PHE HA . 6576 2 68 . 1 1 12 12 PHE HB2 H 1 2.94 0.017 . 2 . . . . 12 PHE HB2 . 6576 2 69 . 1 1 12 12 PHE HB3 H 1 2.39 0.017 . 2 . . . . 12 PHE HB3 . 6576 2 70 . 1 1 12 12 PHE HD1 H 1 7.34 0.017 . 1 . . . . 12 PHE HD1 . 6576 2 71 . 1 1 12 12 PHE HD2 H 1 7.34 0.017 . 1 . . . . 12 PHE HD2 . 6576 2 72 . 1 1 12 12 PHE HE1 H 1 7.38 0.017 . 1 . . . . 12 PHE HE1 . 6576 2 73 . 1 1 12 12 PHE HE2 H 1 7.38 0.017 . 1 . . . . 12 PHE HE2 . 6576 2 74 . 1 1 12 12 PHE HZ H 1 7.32 0.017 . 1 . . . . 12 PHE HZ . 6576 2 75 . 1 1 13 13 PRO HA H 1 3.13 0.017 . 1 . . . . 13 PRO HA . 6576 2 76 . 1 1 13 13 PRO HB2 H 1 1.73 0.017 . 2 . . . . 13 PRO HB2 . 6576 2 77 . 1 1 13 13 PRO HB3 H 1 1.54 0.017 . 2 . . . . 13 PRO HB3 . 6576 2 78 . 1 1 13 13 PRO HG2 H 1 1.08 0.017 . 1 . . . . 13 PRO HG2 . 6576 2 79 . 1 1 13 13 PRO HG3 H 1 1.08 0.017 . 1 . . . . 13 PRO HG3 . 6576 2 80 . 1 1 13 13 PRO HD2 H 1 3.40 0.017 . 2 . . . . 13 PRO HD2 . 6576 2 81 . 1 1 13 13 PRO HD3 H 1 3.21 0.017 . 2 . . . . 13 PRO HD3 . 6576 2 82 . 1 1 14 14 LYS H H 1 7.98 0.017 . 1 . . . . 14 LYS HN . 6576 2 83 . 1 1 14 14 LYS HA H 1 3.58 0.017 . 1 . . . . 14 LYS HA . 6576 2 84 . 1 1 14 14 LYS HB2 H 1 1.67 0.017 . 2 . . . . 14 LYS HB2 . 6576 2 85 . 1 1 14 14 LYS HB3 H 1 1.37 0.017 . 2 . . . . 14 LYS HB3 . 6576 2 86 . 1 1 14 14 LYS HG2 H 1 1.24 0.017 . 2 . . . . 14 LYS HG2 . 6576 2 87 . 1 1 14 14 LYS HG3 H 1 1.07 0.017 . 2 . . . . 14 LYS HG3 . 6576 2 88 . 1 1 14 14 LYS HE2 H 1 2.83 0.017 . 1 . . . . 14 LYS HE2 . 6576 2 89 . 1 1 14 14 LYS HE3 H 1 2.83 0.017 . 1 . . . . 14 LYS HE3 . 6576 2 90 . 1 1 15 15 GLU H H 1 8.65 0.017 . 1 . . . . 15 GLU HN . 6576 2 91 . 1 1 15 15 GLU HA H 1 3.90 0.017 . 1 . . . . 15 GLU HA . 6576 2 92 . 1 1 15 15 GLU HB2 H 1 1.90 0.017 . 2 . . . . 15 GLU HB2 . 6576 2 93 . 1 1 15 15 GLU HB3 H 1 1.82 0.017 . 2 . . . . 15 GLU HB3 . 6576 2 94 . 1 1 15 15 GLU HG2 H 1 2.27 0.017 . 2 . . . . 15 GLU HG2 . 6576 2 95 . 1 1 15 15 GLU HG3 H 1 2.10 0.017 . 2 . . . . 15 GLU HG3 . 6576 2 96 . 1 1 16 16 LYS H H 1 7.69 0.017 . 1 . . . . 16 LYS HN . 6576 2 97 . 1 1 16 16 LYS HA H 1 3.86 0.017 . 1 . . . . 16 LYS HA . 6576 2 98 . 1 1 16 16 LYS HB2 H 1 1.64 0.017 . 1 . . . . 16 LYS HB2 . 6576 2 99 . 1 1 16 16 LYS HB3 H 1 1.64 0.017 . 1 . . . . 16 LYS HB3 . 6576 2 100 . 1 1 16 16 LYS HG2 H 1 0.81 0.017 . 1 . . . . 16 LYS HG2 . 6576 2 101 . 1 1 16 16 LYS HG3 H 1 0.81 0.017 . 1 . . . . 16 LYS HG3 . 6576 2 102 . 1 1 16 16 LYS HD2 H 1 1.31 0.017 . 2 . . . . 16 LYS HD2 . 6576 2 103 . 1 1 16 16 LYS HD3 H 1 1.03 0.017 . 2 . . . . 16 LYS HD3 . 6576 2 104 . 1 1 16 16 LYS HE2 H 1 2.43 0.017 . 2 . . . . 16 LYS HE2 . 6576 2 105 . 1 1 16 16 LYS HE3 H 1 2.08 0.017 . 2 . . . . 16 LYS HE3 . 6576 2 106 . 1 1 17 17 ILE H H 1 8.39 0.017 . 1 . . . . 17 ILE HN . 6576 2 107 . 1 1 17 17 ILE HA H 1 3.92 0.017 . 1 . . . . 17 ILE HA . 6576 2 108 . 1 1 17 17 ILE HB H 1 1.70 0.017 . 1 . . . . 17 ILE HB . 6576 2 109 . 1 1 17 17 ILE HG12 H 1 1.48 0.017 . 2 . . . . 17 ILE HG12 . 6576 2 110 . 1 1 17 17 ILE HG13 H 1 1.08 0.017 . 2 . . . . 17 ILE HG13 . 6576 2 111 . 1 1 17 17 ILE HG21 H 1 0.71 0.017 . 1 . . . . 17 ILE HG2 . 6576 2 112 . 1 1 17 17 ILE HG22 H 1 0.71 0.017 . 1 . . . . 17 ILE HG2 . 6576 2 113 . 1 1 17 17 ILE HG23 H 1 0.71 0.017 . 1 . . . . 17 ILE HG2 . 6576 2 114 . 1 1 17 17 ILE HD11 H 1 0.76 0.017 . 1 . . . . 17 ILE HD1 . 6576 2 115 . 1 1 17 17 ILE HD12 H 1 0.76 0.017 . 1 . . . . 17 ILE HD1 . 6576 2 116 . 1 1 17 17 ILE HD13 H 1 0.76 0.017 . 1 . . . . 17 ILE HD1 . 6576 2 117 . 1 1 18 18 CYS H H 1 8.82 0.017 . 1 . . . . 18 CYS HN . 6576 2 118 . 1 1 18 18 CYS HA H 1 4.39 0.017 . 1 . . . . 18 CYS HA . 6576 2 119 . 1 1 18 18 CYS HB2 H 1 2.82 0.017 . 1 . . . . 18 CYS HB2 . 6576 2 120 . 1 1 18 18 CYS HB3 H 1 2.82 0.017 . 1 . . . . 18 CYS HB3 . 6576 2 121 . 1 1 19 19 LEU H H 1 8.11 0.017 . 1 . . . . 19 LEU HN . 6576 2 122 . 1 1 19 19 LEU HA H 1 4.34 0.017 . 1 . . . . 19 LEU HA . 6576 2 123 . 1 1 19 19 LEU HB2 H 1 1.47 0.017 . 2 . . . . 19 LEU HB2 . 6576 2 124 . 1 1 19 19 LEU HB3 H 1 1.29 0.017 . 2 . . . . 19 LEU HB3 . 6576 2 125 . 1 1 19 19 LEU HG H 1 1.29 0.017 . 1 . . . . 19 LEU HG . 6576 2 126 . 1 1 19 19 LEU HD11 H 1 0.78 0.017 . 2 . . . . 19 LEU HD1 . 6576 2 127 . 1 1 19 19 LEU HD12 H 1 0.78 0.017 . 2 . . . . 19 LEU HD1 . 6576 2 128 . 1 1 19 19 LEU HD13 H 1 0.78 0.017 . 2 . . . . 19 LEU HD1 . 6576 2 129 . 1 1 20 20 PRO HA H 1 4.83 0.017 . 1 . . . . 20 PRO HA . 6576 2 130 . 1 1 20 20 PRO HB2 H 1 2.51 0.017 . 2 . . . . 20 PRO HB2 . 6576 2 131 . 1 1 20 20 PRO HB3 H 1 2.31 0.017 . 2 . . . . 20 PRO HB3 . 6576 2 132 . 1 1 20 20 PRO HG2 H 1 1.92 0.017 . 2 . . . . 20 PRO HG2 . 6576 2 133 . 1 1 20 20 PRO HG3 H 1 1.76 0.017 . 2 . . . . 20 PRO HG3 . 6576 2 134 . 1 1 20 20 PRO HD2 H 1 3.53 0.017 . 2 . . . . 20 PRO HD2 . 6576 2 135 . 1 1 20 20 PRO HD3 H 1 3.39 0.017 . 2 . . . . 20 PRO HD3 . 6576 2 136 . 1 1 21 21 PRO HA H 1 4.43 0.017 . 1 . . . . 21 PRO HA . 6576 2 137 . 1 1 21 21 PRO HB2 H 1 2.50 0.017 . 2 . . . . 21 PRO HB2 . 6576 2 138 . 1 1 21 21 PRO HB3 H 1 1.98 0.017 . 2 . . . . 21 PRO HB3 . 6576 2 139 . 1 1 21 21 PRO HG2 H 1 2.20 0.017 . 2 . . . . 21 PRO HG2 . 6576 2 140 . 1 1 21 21 PRO HG3 H 1 2.02 0.017 . 2 . . . . 21 PRO HG3 . 6576 2 141 . 1 1 21 21 PRO HD2 H 1 3.84 0.017 . 2 . . . . 21 PRO HD2 . 6576 2 142 . 1 1 21 21 PRO HD3 H 1 3.82 0.017 . 2 . . . . 21 PRO HD3 . 6576 2 143 . 1 1 22 22 SER H H 1 7.87 0.017 . 1 . . . . 22 SER HN . 6576 2 144 . 1 1 22 22 SER HA H 1 4.25 0.017 . 1 . . . . 22 SER HA . 6576 2 145 . 1 1 22 22 SER HB2 H 1 4.05 0.017 . 2 . . . . 22 SER HB2 . 6576 2 146 . 1 1 22 22 SER HB3 H 1 3.91 0.017 . 2 . . . . 22 SER HB3 . 6576 2 147 . 1 1 23 23 SER H H 1 8.56 0.017 . 1 . . . . 23 SER HN . 6576 2 148 . 1 1 23 23 SER HA H 1 4.05 0.017 . 1 . . . . 23 SER HA . 6576 2 149 . 1 1 23 23 SER HB2 H 1 3.80 0.017 . 2 . . . . 23 SER HB2 . 6576 2 150 . 1 1 23 23 SER HB3 H 1 3.77 0.017 . 2 . . . . 23 SER HB3 . 6576 2 151 . 1 1 24 24 ASP H H 1 7.35 0.017 . 1 . . . . 24 ASP HN . 6576 2 152 . 1 1 24 24 ASP HA H 1 4.91 0.017 . 1 . . . . 24 ASP HA . 6576 2 153 . 1 1 24 24 ASP HB2 H 1 3.24 0.017 . 2 . . . . 24 ASP HB2 . 6576 2 154 . 1 1 24 24 ASP HB3 H 1 2.21 0.017 . 2 . . . . 24 ASP HB3 . 6576 2 155 . 1 1 25 25 PHE H H 1 8.62 0.017 . 1 . . . . 25 PHE HN . 6576 2 156 . 1 1 25 25 PHE HA H 1 5.03 0.017 . 1 . . . . 25 PHE HA . 6576 2 157 . 1 1 25 25 PHE HB2 H 1 3.58 0.017 . 2 . . . . 25 PHE HB2 . 6576 2 158 . 1 1 25 25 PHE HB3 H 1 2.63 0.017 . 2 . . . . 25 PHE HB3 . 6576 2 159 . 1 1 25 25 PHE HD1 H 1 7.06 0.017 . 1 . . . . 25 PHE HD1 . 6576 2 160 . 1 1 25 25 PHE HD2 H 1 7.06 0.017 . 1 . . . . 25 PHE HD2 . 6576 2 161 . 1 1 25 25 PHE HE1 H 1 7.20 0.017 . 1 . . . . 25 PHE HE1 . 6576 2 162 . 1 1 25 25 PHE HE2 H 1 7.20 0.017 . 1 . . . . 25 PHE HE2 . 6576 2 163 . 1 1 26 26 GLY H H 1 8.74 0.017 . 1 . . . . 26 GLY HN . 6576 2 164 . 1 1 26 26 GLY HA2 H 1 4.33 0.017 . 2 . . . . 26 GLY HA1 . 6576 2 165 . 1 1 26 26 GLY HA3 H 1 3.94 0.017 . 2 . . . . 26 GLY HA2 . 6576 2 166 . 1 1 27 27 LYS H H 1 8.61 0.017 . 1 . . . . 27 LYS HN . 6576 2 167 . 1 1 27 27 LYS HA H 1 3.95 0.017 . 1 . . . . 27 LYS HA . 6576 2 168 . 1 1 27 27 LYS HB2 H 1 1.91 0.017 . 2 . . . . 27 LYS HB2 . 6576 2 169 . 1 1 27 27 LYS HB3 H 1 1.84 0.017 . 2 . . . . 27 LYS HB3 . 6576 2 170 . 1 1 27 27 LYS HG2 H 1 1.62 0.017 . 2 . . . . 27 LYS HG2 . 6576 2 171 . 1 1 27 27 LYS HG3 H 1 1.39 0.017 . 2 . . . . 27 LYS HG3 . 6576 2 172 . 1 1 27 27 LYS HD2 H 1 1.80 0.017 . 2 . . . . 27 LYS HD2 . 6576 2 173 . 1 1 27 27 LYS HD3 H 1 1.70 0.017 . 2 . . . . 27 LYS HD3 . 6576 2 174 . 1 1 27 27 LYS HE2 H 1 3.07 0.017 . 2 . . . . 27 LYS HE2 . 6576 2 175 . 1 1 27 27 LYS HE3 H 1 3.00 0.017 . 2 . . . . 27 LYS HE3 . 6576 2 176 . 1 1 28 28 MET H H 1 8.70 0.017 . 1 . . . . 28 MET HN . 6576 2 177 . 1 1 28 28 MET HA H 1 3.92 0.017 . 1 . . . . 28 MET HA . 6576 2 178 . 1 1 28 28 MET HB2 H 1 2.23 0.017 . 2 . . . . 28 MET HB2 . 6576 2 179 . 1 1 28 28 MET HB3 H 1 1.84 0.017 . 2 . . . . 28 MET HB3 . 6576 2 180 . 1 1 28 28 MET HG2 H 1 2.60 0.017 . 2 . . . . 28 MET HG2 . 6576 2 181 . 1 1 28 28 MET HG3 H 1 2.44 0.017 . 2 . . . . 28 MET HG3 . 6576 2 182 . 1 1 28 28 MET HE1 H 1 1.85 0.017 . 1 . . . . 28 MET HE . 6576 2 183 . 1 1 28 28 MET HE2 H 1 1.85 0.017 . 1 . . . . 28 MET HE . 6576 2 184 . 1 1 28 28 MET HE3 H 1 1.85 0.017 . 1 . . . . 28 MET HE . 6576 2 185 . 1 1 29 29 ASP H H 1 8.92 0.017 . 1 . . . . 29 ASP HN . 6576 2 186 . 1 1 29 29 ASP HA H 1 4.71 0.017 . 1 . . . . 29 ASP HA . 6576 2 187 . 1 1 29 29 ASP HB2 H 1 3.02 0.017 . 2 . . . . 29 ASP HB2 . 6576 2 188 . 1 1 29 29 ASP HB3 H 1 2.42 0.017 . 2 . . . . 29 ASP HB3 . 6576 2 189 . 1 1 30 30 CYS H H 1 8.35 0.017 . 1 . . . . 30 CYS HN . 6576 2 190 . 1 1 30 30 CYS HA H 1 4.57 0.017 . 1 . . . . 30 CYS HA . 6576 2 191 . 1 1 30 30 CYS HB2 H 1 3.17 0.017 . 2 . . . . 30 CYS HB2 . 6576 2 192 . 1 1 30 30 CYS HB3 H 1 3.10 0.017 . 2 . . . . 30 CYS HB3 . 6576 2 193 . 1 1 31 31 ARG H H 1 8.30 0.017 . 1 . . . . 31 ARG HN . 6576 2 194 . 1 1 31 31 ARG HA H 1 4.13 0.017 . 1 . . . . 31 ARG HA . 6576 2 195 . 1 1 31 31 ARG HB2 H 1 1.69 0.017 . 2 . . . . 31 ARG HB2 . 6576 2 196 . 1 1 31 31 ARG HB3 H 1 1.50 0.017 . 2 . . . . 31 ARG HB3 . 6576 2 197 . 1 1 31 31 ARG HG2 H 1 1.39 0.017 . 2 . . . . 31 ARG HG2 . 6576 2 198 . 1 1 31 31 ARG HG3 H 1 1.35 0.017 . 2 . . . . 31 ARG HG3 . 6576 2 199 . 1 1 31 31 ARG HD2 H 1 2.60 0.017 . 2 . . . . 31 ARG HD2 . 6576 2 200 . 1 1 31 31 ARG HD3 H 1 2.55 0.017 . 2 . . . . 31 ARG HD3 . 6576 2 201 . 1 1 32 32 TRP H H 1 8.23 0.017 . 1 . . . . 32 TRP HN . 6576 2 202 . 1 1 32 32 TRP HA H 1 4.46 0.017 . 1 . . . . 32 TRP HA . 6576 2 203 . 1 1 32 32 TRP HB2 H 1 3.34 0.017 . 2 . . . . 32 TRP HB2 . 6576 2 204 . 1 1 32 32 TRP HB3 H 1 3.20 0.017 . 2 . . . . 32 TRP HB3 . 6576 2 205 . 1 1 32 32 TRP HD1 H 1 7.32 0.017 . 1 . . . . 32 TRP HD1 . 6576 2 206 . 1 1 32 32 TRP HE1 H 1 10.24 0.017 . 1 . . . . 32 TRP HE1 . 6576 2 207 . 1 1 32 32 TRP HE3 H 1 7.64 0.017 . 1 . . . . 32 TRP HE3 . 6576 2 208 . 1 1 32 32 TRP HZ2 H 1 7.50 0.017 . 1 . . . . 32 TRP HZ2 . 6576 2 209 . 1 1 32 32 TRP HZ3 H 1 7.17 0.017 . 1 . . . . 32 TRP HZ3 . 6576 2 210 . 1 1 32 32 TRP HH2 H 1 7.25 0.017 . 1 . . . . 32 TRP HH2 . 6576 2 211 . 1 1 33 33 ARG H H 1 8.38 0.017 . 1 . . . . 33 ARG HN . 6576 2 212 . 1 1 33 33 ARG HA H 1 3.39 0.017 . 1 . . . . 33 ARG HA . 6576 2 213 . 1 1 33 33 ARG HB2 H 1 1.94 0.017 . 2 . . . . 33 ARG HB2 . 6576 2 214 . 1 1 33 33 ARG HB3 H 1 1.82 0.017 . 2 . . . . 33 ARG HB3 . 6576 2 215 . 1 1 33 33 ARG HG2 H 1 0.90 0.017 . 2 . . . . 33 ARG HG2 . 6576 2 216 . 1 1 33 33 ARG HG3 H 1 0.58 0.017 . 2 . . . . 33 ARG HG3 . 6576 2 217 . 1 1 33 33 ARG HD2 H 1 2.77 0.017 . 1 . . . . 33 ARG HD2 . 6576 2 218 . 1 1 33 33 ARG HD3 H 1 2.77 0.017 . 1 . . . . 33 ARG HD3 . 6576 2 219 . 1 1 34 34 TRP H H 1 8.99 0.017 . 1 . . . . 34 TRP HN . 6576 2 220 . 1 1 34 34 TRP HA H 1 5.08 0.017 . 1 . . . . 34 TRP HA . 6576 2 221 . 1 1 34 34 TRP HB2 H 1 3.41 0.017 . 2 . . . . 34 TRP HB2 . 6576 2 222 . 1 1 34 34 TRP HB3 H 1 3.07 0.017 . 2 . . . . 34 TRP HB3 . 6576 2 223 . 1 1 34 34 TRP HD1 H 1 7.34 0.017 . 1 . . . . 34 TRP HD1 . 6576 2 224 . 1 1 34 34 TRP HE1 H 1 10.25 0.017 . 1 . . . . 34 TRP HE1 . 6576 2 225 . 1 1 34 34 TRP HE3 H 1 7.04 0.017 . 1 . . . . 34 TRP HE3 . 6576 2 226 . 1 1 34 34 TRP HZ2 H 1 7.47 0.017 . 1 . . . . 34 TRP HZ2 . 6576 2 227 . 1 1 34 34 TRP HZ3 H 1 7.18 0.017 . 1 . . . . 34 TRP HZ3 . 6576 2 228 . 1 1 34 34 TRP HH2 H 1 7.20 0.017 . 1 . . . . 34 TRP HH2 . 6576 2 229 . 1 1 35 35 LYS H H 1 10.06 0.017 . 1 . . . . 35 LYS HN . 6576 2 230 . 1 1 35 35 LYS HA H 1 4.82 0.017 . 1 . . . . 35 LYS HA . 6576 2 231 . 1 1 35 35 LYS HB2 H 1 1.60 0.017 . 2 . . . . 35 LYS HB2 . 6576 2 232 . 1 1 35 35 LYS HB3 H 1 1.55 0.017 . 2 . . . . 35 LYS HB3 . 6576 2 233 . 1 1 35 35 LYS HG2 H 1 1.19 0.017 . 1 . . . . 35 LYS HG2 . 6576 2 234 . 1 1 35 35 LYS HG3 H 1 1.19 0.017 . 1 . . . . 35 LYS HG3 . 6576 2 235 . 1 1 35 35 LYS HD2 H 1 1.84 0.017 . 2 . . . . 35 LYS HD2 . 6576 2 236 . 1 1 35 35 LYS HD3 H 1 1.42 0.017 . 2 . . . . 35 LYS HD3 . 6576 2 237 . 1 1 35 35 LYS HE2 H 1 2.95 0.017 . 2 . . . . 35 LYS HE2 . 6576 2 238 . 1 1 35 35 LYS HE3 H 1 2.76 0.017 . 2 . . . . 35 LYS HE3 . 6576 2 239 . 1 1 36 36 CYS H H 1 9.03 0.017 . 1 . . . . 36 CYS HN . 6576 2 240 . 1 1 36 36 CYS HA H 1 5.41 0.017 . 1 . . . . 36 CYS HA . 6576 2 241 . 1 1 36 36 CYS HB2 H 1 3.42 0.017 . 2 . . . . 36 CYS HB2 . 6576 2 242 . 1 1 36 36 CYS HB3 H 1 2.97 0.017 . 2 . . . . 36 CYS HB3 . 6576 2 243 . 1 1 37 37 CYS H H 1 9.29 0.017 . 1 . . . . 37 CYS HN . 6576 2 244 . 1 1 37 37 CYS HA H 1 5.40 0.017 . 1 . . . . 37 CYS HA . 6576 2 245 . 1 1 37 37 CYS HB2 H 1 3.12 0.017 . 2 . . . . 37 CYS HB2 . 6576 2 246 . 1 1 37 37 CYS HB3 H 1 3.02 0.017 . 2 . . . . 37 CYS HB3 . 6576 2 247 . 1 1 38 38 LYS H H 1 8.36 0.017 . 1 . . . . 38 LYS HN . 6576 2 248 . 1 1 38 38 LYS HA H 1 3.96 0.017 . 1 . . . . 38 LYS HA . 6576 2 249 . 1 1 38 38 LYS HB2 H 1 1.64 0.017 . 1 . . . . 38 LYS HB2 . 6576 2 250 . 1 1 38 38 LYS HB3 H 1 1.64 0.017 . 1 . . . . 38 LYS HB3 . 6576 2 251 . 1 1 38 38 LYS HG2 H 1 1.55 0.017 . 1 . . . . 38 LYS HG2 . 6576 2 252 . 1 1 38 38 LYS HG3 H 1 1.55 0.017 . 1 . . . . 38 LYS HG3 . 6576 2 253 . 1 1 38 38 LYS HD2 H 1 3.10 0.017 . 1 . . . . 38 LYS HD2 . 6576 2 254 . 1 1 38 38 LYS HD3 H 1 3.10 0.017 . 1 . . . . 38 LYS HD3 . 6576 2 255 . 1 1 38 38 LYS HE2 H 1 3.11 0.017 . 1 . . . . 38 LYS HE2 . 6576 2 256 . 1 1 38 38 LYS HE3 H 1 3.11 0.017 . 1 . . . . 38 LYS HE3 . 6576 2 257 . 1 1 39 39 LYS H H 1 8.69 0.017 . 1 . . . . 39 LYS HN . 6576 2 258 . 1 1 39 39 LYS HA H 1 4.17 0.017 . 1 . . . . 39 LYS HA . 6576 2 259 . 1 1 39 39 LYS HB2 H 1 1.66 0.017 . 2 . . . . 39 LYS HB2 . 6576 2 260 . 1 1 39 39 LYS HB3 H 1 1.60 0.017 . 2 . . . . 39 LYS HB3 . 6576 2 261 . 1 1 39 39 LYS HG2 H 1 1.29 0.017 . 1 . . . . 39 LYS HG2 . 6576 2 262 . 1 1 39 39 LYS HG3 H 1 1.29 0.017 . 1 . . . . 39 LYS HG3 . 6576 2 263 . 1 1 39 39 LYS HD3 H 1 1.41 0.017 . 2 . . . . 39 LYS HD3 . 6576 2 264 . 1 1 40 40 GLY H H 1 8.79 0.017 . 1 . . . . 40 GLY HN . 6576 2 265 . 1 1 40 40 GLY HA2 H 1 4.05 0.017 . 1 . . . . 40 GLY HA1 . 6576 2 266 . 1 1 40 40 GLY HA3 H 1 4.05 0.017 . 1 . . . . 40 GLY HA2 . 6576 2 267 . 1 1 41 41 SER H H 1 8.24 0.017 . 1 . . . . 41 SER HN . 6576 2 268 . 1 1 41 41 SER HA H 1 4.47 0.017 . 1 . . . . 41 SER HA . 6576 2 269 . 1 1 41 41 SER HB2 H 1 3.89 0.017 . 2 . . . . 41 SER HB2 . 6576 2 270 . 1 1 41 41 SER HB3 H 1 3.77 0.017 . 2 . . . . 41 SER HB3 . 6576 2 271 . 1 1 42 42 GLY H H 1 7.95 0.017 . 1 . . . . 42 GLY HN . 6576 2 272 . 1 1 42 42 GLY HA2 H 1 3.73 0.017 . 2 . . . . 42 GLY HA1 . 6576 2 273 . 1 1 42 42 GLY HA3 H 1 3.53 0.017 . 2 . . . . 42 GLY HA2 . 6576 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_coupling_list_1 _Coupling_constant_list.Entry_ID 6576 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 2 _Coupling_constant_list.Sample_condition_list_label $room_temperature _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 2 $sample isotropic 6576 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHAHB . 1 1 4 4 CYS HA H 1 . . 1 1 4 4 CYS HB2 H 1 . 6.7 . . 2.4 . . . . . . . . . . . 6576 1 2 3JHNHA . 1 1 8 8 GLY HA2 H 1 . . 1 1 8 8 GLY H H 1 . 9.0 . . 2.2 . . . . . . . . . . . 6576 1 3 3JHNHA . 1 1 8 8 GLY HA3 H 1 . . 1 1 8 8 GLY H H 1 . 6.8 . . 2.8 . . . . . . . . . . . 6576 1 4 3JHAHB . 1 1 10 10 HIS HA H 1 . . 1 1 10 10 HIS HB2 H 1 . 1.3 . . 1.7 . . . . . . . . . . . 6576 1 5 3JHAHB . 1 1 10 10 HIS HA H 1 . . 1 1 10 10 HIS HB3 H 1 . 7.7 . . 1.6 . . . . . . . . . . . 6576 1 6 3JHAHB . 1 1 11 11 CYS HA H 1 . . 1 1 11 11 CYS HB2 H 1 . 1.3 . . 2.4 . . . . . . . . . . . 6576 1 7 3JHAHB . 1 1 14 14 LYS HA H 1 . . 1 1 14 14 LYS HB2 H 1 . 6.5 . . 1.0 . . . . . . . . . . . 6576 1 8 3JHAHB . 1 1 17 17 ILE HA H 1 . . 1 1 17 17 ILE HB H 1 . 6.4 . . 1.8 . . . . . . . . . . . 6576 1 9 3JHAHB . 1 1 19 19 LEU HA H 1 . . 1 1 19 19 LEU HB3 H 1 . 1.1 . . 0.6 . . . . . . . . . . . 6576 1 10 3JHAHB . 1 1 25 25 PHE HA H 1 . . 1 1 25 25 PHE HB2 H 1 . 5.0 . . 1.5 . . . . . . . . . . . 6576 1 11 3JHNHA . 1 1 26 26 GLY HA2 H 1 . . 1 1 26 26 GLY H H 1 . 3.6 . . 2.4 . . . . . . . . . . . 6576 1 12 3JHNHA . 1 1 26 26 GLY HA3 H 1 . . 1 1 26 26 GLY H H 1 . 3.7 . . 2.0 . . . . . . . . . . . 6576 1 13 3JHAHB . 1 1 28 28 MET HA H 1 . . 1 1 28 28 MET HB2 H 1 . 0.8 . . 0.6 . . . . . . . . . . . 6576 1 14 3JHAHB . 1 1 28 28 MET HA H 1 . . 1 1 28 28 MET HB3 H 1 . 0.6 . . 1.2 . . . . . . . . . . . 6576 1 15 3JHAHB . 1 1 32 32 TRP HA H 1 . . 1 1 32 32 TRP HB2 H 1 . 5.8 . . 1.0 . . . . . . . . . . . 6576 1 16 3JHAHB . 1 1 32 32 TRP HA H 1 . . 1 1 32 32 TRP HB3 H 1 . 11.9 . . 1.5 . . . . . . . . . . . 6576 1 17 3JHAHB . 1 1 36 36 CYS HA H 1 . . 1 1 36 36 CYS HB3 H 1 . 2.7 . . 2.0 . . . . . . . . . . . 6576 1 18 3JHAHB . 1 1 37 37 CYS HA H 1 . . 1 1 37 37 CYS HB2 H 1 . 2.1 . . 1.9 . . . . . . . . . . . 6576 1 19 3JHAHB . 1 1 41 41 SER HA H 1 . . 1 1 41 41 SER HB2 H 1 . 6.9 . . 1.2 . . . . . . . . . . . 6576 1 20 3JHAHB . 1 1 41 41 SER HA H 1 . . 1 1 41 41 SER HB3 H 1 . 0.1 . . 1.8 . . . . . . . . . . . 6576 1 21 3JHNHA . 1 1 42 42 GLY H H 1 . . 1 1 42 42 GLY HA2 H 1 . 5.6 . . 3.9 . . . . . . . . . . . 6576 1 22 3JHNHA . 1 1 42 42 GLY H H 1 . . 1 1 42 42 GLY HA3 H 1 . 3.8 . . 6.6 . . . . . . . . . . . 6576 1 stop_ save_