data_18506 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18506 _Entry.Title ; MIC5 regulates the activity of Toxoplasma subtilisin 1 by mimicking a subtilisin prodomain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-06-07 _Entry.Accession_date 2012-06-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Savvas Saouros . . . 18506 2 Zhicheng Dou . . . 18506 3 Maud Henry . . . 18506 4 Jan Marchant . . . 18506 5 Vern Carruthers . B. . 18506 6 Stephen Matthews . . . 18506 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18506 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID invasion . 18506 'Micronemal Protein 5' . 18506 pathogenesis . 18506 'Toxoplasma gondii' . 18506 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18506 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 156 18506 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-02-21 2012-06-07 update BMRB 'update entry citation' 18506 1 . . 2012-08-21 2012-06-07 original author 'original release' 18506 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LU2 'BMRB Entry Tracking System' 18506 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18506 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22896704 _Citation.Full_citation . _Citation.Title 'Microneme protein 5 regulates the activity of Toxoplasma subtilisin 1 by mimicking a subtilisin prodomain.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 43 _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 36029 _Citation.Page_last 36040 _Citation.Year 2012 _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 Savvas Saouros . . . 18506 1 2 Zhicheng Dou . . . 18506 1 3 Maud Henry . . . 18506 1 4 Jan Marchant . . . 18506 1 5 Vern Carruthers . B. . 18506 1 6 Stephen Matthews . . . 18506 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18506 _Assembly.ID 1 _Assembly.Name 'Tg Micronemal Protein 5' _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 'Tg Micronemal Protein 5' 1 $Tg_Micronemal_Protein_5 A . yes native no no . . . 18506 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Tg_Micronemal_Protein_5 _Entity.Sf_category entity _Entity.Sf_framecode Tg_Micronemal_Protein_5 _Entity.Entry_ID 18506 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Tg_Micronemal_Protein_5 _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 ; CGETCVGGTCNTPGCTCSWP VCGHFRWGV ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8883.205 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16235 . "loop 6" . . . . . 75.86 29 100.00 100.00 9.39e-05 . . . . 18506 1 2 no BMRB 18536 . entity . . . . . 100.00 29 100.00 100.00 1.94e-10 . . . . 18506 1 3 no BMRB 19611 . entity . . . . . 75.86 33 100.00 100.00 1.06e-04 . . . . 18506 1 4 no PDB 1JJZ . "Refined Structure And Disulfide Pairing Of The Kalata B1 Peptide" . . . . . 75.86 29 100.00 100.00 1.00e-04 . . . . 18506 1 5 no PDB 1K48 . "Refined Structure And Disulfide Pairing Of The Kalata B1 Peptide" . . . . . 75.86 29 100.00 100.00 1.00e-04 . . . . 18506 1 6 no PDB 1KAL . "Elucidation Of The Primary And Three-Dimensional Structure Of The Uterotonic Polypeptide Kalata B1" . . . . . 58.62 29 100.00 100.00 9.44e-01 . . . . 18506 1 7 no PDB 1NB1 . "High Resolution Solution Structure Of Kalata B1" . . . . . 75.86 29 100.00 100.00 9.39e-05 . . . . 18506 1 8 no PDB 1ORX . "Solution Structure Of The Acyclic Permutant Des-(24-28)- Kalata B1" . . . . . 75.86 24 100.00 100.00 1.26e-04 . . . . 18506 1 9 no PDB 1ZNU . "Structure Of Cyclotide Kalata B1 In Dpc Micelles Solution" . . . . . 72.41 29 100.00 100.00 4.03e-04 . . . . 18506 1 10 no PDB 2KHB . "Solution Structure Of Linear Kalata B1 (Loop 6)" . . . . . 75.86 29 100.00 100.00 9.39e-05 . . . . 18506 1 11 no PDB 2LUR . "Nmr Solution Structure Of Kb1[ghrw;23-28]" . . . . . 100.00 29 100.00 100.00 1.94e-10 . . . . 18506 1 12 no PDB 2MH1 . "Enzymatic Cyclisation Of Kalata B1 Using Sortase A" . . . . . 75.86 33 100.00 100.00 1.06e-04 . . . . 18506 1 13 no PDB 4TTM . "Racemic Structure Of Kalata B1 (kb1)" . . . . . 75.86 29 100.00 100.00 9.39e-05 . . . . 18506 1 14 no GB AAL05477 . "kalata B1 precursor [Oldenlandia affinis]" . . . . . 75.86 124 100.00 100.00 1.81e-06 . . . . 18506 1 15 no GB ACI29319 . "kalata B1 precursor protein, partial [Oldenlandia affinis]" . . . . . 75.86 121 100.00 100.00 2.14e-06 . . . . 18506 1 16 no GB ADJ17473 . "cyclotide precursor Oak10, partial [Oldenlandia affinis]" . . . . . 75.86 106 100.00 100.00 2.93e-06 . . . . 18506 1 17 no PIR A56283 . "kalata B1 [validated] - Oldenlandia affinis" . . . . . 58.62 29 100.00 100.00 8.62e-01 . . . . 18506 1 18 no SP P56254 . "RecName: Full=Kalata-B1; Flags: Precursor" . . . . . 75.86 124 100.00 100.00 1.81e-06 . . . . 18506 1 19 no SP P83938 . "RecName: Full=Kalata-B4" . . . . . 75.86 29 100.00 100.00 8.91e-05 . . . . 18506 1 20 no SP P85185 . "RecName: Full=Cycloviolacin-O22" . . . . . 75.86 29 100.00 100.00 9.19e-05 . . . . 18506 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 . 18506 1 2 . GLY . 18506 1 3 . GLU . 18506 1 4 . THR . 18506 1 5 . CYS . 18506 1 6 . VAL . 18506 1 7 . GLY . 18506 1 8 . GLY . 18506 1 9 . THR . 18506 1 10 . CYS . 18506 1 11 . ASN . 18506 1 12 . THR . 18506 1 13 . PRO . 18506 1 14 . GLY . 18506 1 15 . CYS . 18506 1 16 . THR . 18506 1 17 . CYS . 18506 1 18 . SER . 18506 1 19 . TRP . 18506 1 20 . PRO . 18506 1 21 . VAL . 18506 1 22 . CYS . 18506 1 23 . GLY . 18506 1 24 . HIS . 18506 1 25 . PHE . 18506 1 26 . ARG . 18506 1 27 . TRP . 18506 1 28 . GLY . 18506 1 29 . VAL . 18506 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 18506 1 . GLY 2 2 18506 1 . GLU 3 3 18506 1 . THR 4 4 18506 1 . CYS 5 5 18506 1 . VAL 6 6 18506 1 . GLY 7 7 18506 1 . GLY 8 8 18506 1 . THR 9 9 18506 1 . CYS 10 10 18506 1 . ASN 11 11 18506 1 . THR 12 12 18506 1 . PRO 13 13 18506 1 . GLY 14 14 18506 1 . CYS 15 15 18506 1 . THR 16 16 18506 1 . CYS 17 17 18506 1 . SER 18 18 18506 1 . TRP 19 19 18506 1 . PRO 20 20 18506 1 . VAL 21 21 18506 1 . CYS 22 22 18506 1 . GLY 23 23 18506 1 . HIS 24 24 18506 1 . PHE 25 25 18506 1 . ARG 26 26 18506 1 . TRP 27 27 18506 1 . GLY 28 28 18506 1 . VAL 29 29 18506 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 18506 _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 $Tg_Micronemal_Protein_5 . 5811 organism . 'Toxoplasma gondii' 'Toxoplasma gondii' . . Bacteria . Toxoplasma gondii . . . . . . . . . . . . . . . . . . . . . 18506 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 18506 _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 $Tg_Micronemal_Protein_5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pTYB2 . . . . . . 18506 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18506 _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 'Tg Micronemal Protein 5' '[U-100% 13C; U-100% 15N]' . . 1 $Tg_Micronemal_Protein_5 . . 1 . . mM . . . . 18506 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 18506 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18506 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18506 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18506 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 18506 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 18506 1 pH 7.2 . pH 18506 1 pressure 1 . atm 18506 1 temperature 303 . K 18506 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 18506 _Software.ID 1 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 18506 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18506 1 'structure solution' 18506 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18506 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 18506 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18506 2 'data analysis' 18506 2 'peak picking' 18506 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18506 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18506 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18506 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18506 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18506 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18506 4 stop_ save_ save_Procheck _Software.Sf_category software _Software.Sf_framecode Procheck _Software.Entry_ID 18506 _Software.ID 5 _Software.Name Procheck _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . 18506 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID validation 18506 5 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18506 _Software.ID 6 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18506 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18506 6 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18506 _Software.ID 7 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18506 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18506 7 'structure solution' 18506 7 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 18506 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18506 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _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 18506 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 18506 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance II' . 800 . . . 18506 1 2 spectrometer_2 Bruker 'Avance III' . 600 . . . 18506 1 3 spectrometer_3 Varian INOVA . 900 . . . 18506 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 18506 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18506 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18506 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18506 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18506 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18506 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18506 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18506 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18506 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18506 1 10 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18506 1 11 '3D (H)CC(CO)NH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18506 1 12 '3D CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18506 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 18506 _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 C 13 water protons . . . . ppm 4.725 internal indirect 0.251449530 . . . . . . . . . 18506 1 H 1 water protons . . . . ppm 4.725 internal direct 1.000000000 . . . . . . . . . 18506 1 N 15 water protons . . . . ppm 4.725 internal indirect 0.101329118 . . . . . . . . . 18506 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 18506 _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 1 '2D 1H-15N HSQC' . . . 18506 1 3 '3D CBCA(CO)NH' . . . 18506 1 4 '3D HNCACB' . . . 18506 1 5 '3D HNCO' . . . 18506 1 6 '3D HBHA(CO)NH' . . . 18506 1 7 '3D HCCH-TOCSY' . . . 18506 1 10 '3D HN(CA)CO' . . . 18506 1 11 '3D (H)CC(CO)NH-TOCSY' . . . 18506 1 12 '3D CCH-TOCSY' . . . 18506 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 H H 1 8.416 0.002 . . . . . . 1 Cys H . 18506 1 2 . 1 1 1 1 CYS HA H 1 4.734 0.011 . . . . . . 1 Cys HA . 18506 1 3 . 1 1 1 1 CYS HB2 H 1 2.948 0.054 . . . . . . 1 Cys HB2 . 18506 1 4 . 1 1 1 1 CYS HB3 H 1 3.097 0.049 . . . . . . 1 Cys HB3 . 18506 1 5 . 1 1 2 2 GLY H H 1 8.196 0.004 . . . . . . 2 Gly H . 18506 1 6 . 1 1 2 2 GLY HA2 H 1 3.777 0.042 . . . . . . 2 Gly HA2 . 18506 1 7 . 1 1 2 2 GLY HA3 H 1 3.888 0.054 . . . . . . 2 Gly HA3 . 18506 1 8 . 1 1 3 3 GLU H H 1 7.892 0.002 . . . . . . 3 Glu H . 18506 1 9 . 1 1 3 3 GLU HA H 1 4.519 0.001 . . . . . . 3 Glu HA . 18506 1 10 . 1 1 3 3 GLU HB2 H 1 2.108 0.004 . . . . . . 3 Glu HB2 . 18506 1 11 . 1 1 3 3 GLU HB3 H 1 1.964 0.006 . . . . . . 3 Glu HB3 . 18506 1 12 . 1 1 3 3 GLU HG2 H 1 2.390 0.008 . . . . . . 3 Glu HG2 . 18506 1 13 . 1 1 3 3 GLU HG3 H 1 2.390 0.008 . . . . . . 3 Glu HG3 . 18506 1 14 . 1 1 4 4 THR H H 1 8.143 0.003 . . . . . . 4 Thr H . 18506 1 15 . 1 1 4 4 THR HA H 1 4.597 0.009 . . . . . . 4 Thr HA . 18506 1 16 . 1 1 4 4 THR HB H 1 4.242 0.007 . . . . . . 4 Thr HB . 18506 1 17 . 1 1 4 4 THR HG21 H 1 1.114 0.003 . . . . . . 4 Thr HG21 . 18506 1 18 . 1 1 4 4 THR HG22 H 1 1.114 0.003 . . . . . . 4 Thr HG22 . 18506 1 19 . 1 1 4 4 THR HG23 H 1 1.114 0.003 . . . . . . 4 Thr HG23 . 18506 1 20 . 1 1 5 5 CYS H H 1 8.564 0.001 . . . . . . 5 Cys H . 18506 1 21 . 1 1 5 5 CYS HA H 1 4.752 0.009 . . . . . . 5 Cys HA . 18506 1 22 . 1 1 5 5 CYS HB2 H 1 2.831 0.119 . . . . . . 5 Cys HB2 . 18506 1 23 . 1 1 5 5 CYS HB3 H 1 3.126 0.093 . . . . . . 5 Cys HB3 . 18506 1 24 . 1 1 6 6 VAL H H 1 8.369 0.005 . . . . . . 6 Val H . 18506 1 25 . 1 1 6 6 VAL HA H 1 3.962 0.009 . . . . . . 6 Val HA . 18506 1 26 . 1 1 6 6 VAL HB H 1 1.968 0.005 . . . . . . 6 Val HB . 18506 1 27 . 1 1 6 6 VAL HG11 H 1 0.922 0.006 . . . . . . 6 Val HG11 . 18506 1 28 . 1 1 6 6 VAL HG12 H 1 0.922 0.006 . . . . . . 6 Val HG12 . 18506 1 29 . 1 1 6 6 VAL HG13 H 1 0.922 0.006 . . . . . . 6 Val HG13 . 18506 1 30 . 1 1 7 7 GLY H H 1 8.803 0.004 . . . . . . 7 Gly H . 18506 1 31 . 1 1 7 7 GLY HA2 H 1 3.911 0.054 . . . . . . 7 Gly HA2 . 18506 1 32 . 1 1 7 7 GLY HA3 H 1 3.976 0.048 . . . . . . 7 Gly HA3 . 18506 1 33 . 1 1 8 8 GLY H H 1 8.267 0.004 . . . . . . 8 Gly H . 18506 1 34 . 1 1 8 8 GLY HA2 H 1 4.249 0.007 . . . . . . 8 Gly HA2 . 18506 1 35 . 1 1 8 8 GLY HA3 H 1 3.943 0.009 . . . . . . 8 Gly HA3 . 18506 1 36 . 1 1 9 9 THR H H 1 7.680 0.003 . . . . . . 9 Thr H . 18506 1 37 . 1 1 9 9 THR HA H 1 4.624 0.004 . . . . . . 9 Thr HA . 18506 1 38 . 1 1 9 9 THR HB H 1 4.124 0.005 . . . . . . 9 Thr HB . 18506 1 39 . 1 1 9 9 THR HG21 H 1 1.113 0.003 . . . . . . 9 Thr HG21 . 18506 1 40 . 1 1 9 9 THR HG22 H 1 1.113 0.003 . . . . . . 9 Thr HG22 . 18506 1 41 . 1 1 9 9 THR HG23 H 1 1.113 0.003 . . . . . . 9 Thr HG23 . 18506 1 42 . 1 1 10 10 CYS H H 1 8.068 0.001 . . . . . . 10 Cys H . 18506 1 43 . 1 1 10 10 CYS HA H 1 4.745 0.011 . . . . . . 10 Cys HA . 18506 1 44 . 1 1 10 10 CYS HB2 H 1 3.066 0.007 . . . . . . 10 Cys HB2 . 18506 1 45 . 1 1 10 10 CYS HB3 H 1 3.066 0.007 . . . . . . 10 Cys HB3 . 18506 1 46 . 1 1 11 11 ASN H H 1 8.739 0.005 . . . . . . 11 Asn H . 18506 1 47 . 1 1 11 11 ASN HA H 1 4.590 0.005 . . . . . . 11 Asn HA . 18506 1 48 . 1 1 11 11 ASN HB2 H 1 2.730 0.005 . . . . . . 11 Asn HB2 . 18506 1 49 . 1 1 11 11 ASN HB3 H 1 2.730 0.005 . . . . . . 11 Asn HB3 . 18506 1 50 . 1 1 11 11 ASN HD21 H 1 7.077 0.363 . . . . . . 11 Asn HD21 . 18506 1 51 . 1 1 12 12 THR H H 1 7.972 0.003 . . . . . . 12 Thr H . 18506 1 52 . 1 1 12 12 THR HA H 1 4.531 0.004 . . . . . . 12 Thr HA . 18506 1 53 . 1 1 12 12 THR HB H 1 4.111 0.006 . . . . . . 12 Thr HB . 18506 1 54 . 1 1 12 12 THR HG21 H 1 1.219 0.003 . . . . . . 12 Thr HG21 . 18506 1 55 . 1 1 12 12 THR HG22 H 1 1.219 0.003 . . . . . . 12 Thr HG22 . 18506 1 56 . 1 1 12 12 THR HG23 H 1 1.219 0.003 . . . . . . 12 Thr HG23 . 18506 1 57 . 1 1 13 13 PRO HA H 1 4.226 0.005 . . . . . . 13 Pro HA . 18506 1 58 . 1 1 13 13 PRO HB2 H 1 1.844 0.005 . . . . . . 13 Pro HB2 . 18506 1 59 . 1 1 13 13 PRO HB3 H 1 2.271 0.004 . . . . . . 13 Pro HB3 . 18506 1 60 . 1 1 13 13 PRO HG2 H 1 1.954 0.041 . . . . . . 13 Pro HG2 . 18506 1 61 . 1 1 13 13 PRO HG3 H 1 2.065 0.047 . . . . . . 13 Pro HG3 . 18506 1 62 . 1 1 13 13 PRO HD2 H 1 4.033 0.005 . . . . . . 13 Pro HD2 . 18506 1 63 . 1 1 13 13 PRO HD3 H 1 3.658 0.004 . . . . . . 13 Pro HD3 . 18506 1 64 . 1 1 14 14 GLY H H 1 8.579 0.002 . . . . . . 14 Gly H . 18506 1 65 . 1 1 14 14 GLY HA2 H 1 3.619 0.156 . . . . . . 14 Gly HA2 . 18506 1 66 . 1 1 14 14 GLY HA3 H 1 4.015 0.146 . . . . . . 14 Gly HA3 . 18506 1 67 . 1 1 15 15 CYS H H 1 7.677 0.003 . . . . . . 15 Cys H . 18506 1 68 . 1 1 15 15 CYS HA H 1 4.911 0.004 . . . . . . 15 Cys HA . 18506 1 69 . 1 1 15 15 CYS HB2 H 1 3.199 0.008 . . . . . . 15 Cys HB2 . 18506 1 70 . 1 1 15 15 CYS HB3 H 1 2.756 0.011 . . . . . . 15 Cys HB3 . 18506 1 71 . 1 1 16 16 THR H H 1 9.017 0.003 . . . . . . 16 Thr H . 18506 1 72 . 1 1 16 16 THR HA H 1 4.464 0.006 . . . . . . 16 Thr HA . 18506 1 73 . 1 1 16 16 THR HB H 1 3.945 0.002 . . . . . . 16 Thr HB . 18506 1 74 . 1 1 16 16 THR HG21 H 1 1.052 0.003 . . . . . . 16 Thr HG21 . 18506 1 75 . 1 1 16 16 THR HG22 H 1 1.052 0.003 . . . . . . 16 Thr HG22 . 18506 1 76 . 1 1 16 16 THR HG23 H 1 1.052 0.003 . . . . . . 16 Thr HG23 . 18506 1 77 . 1 1 17 17 CYS H H 1 9.050 0.003 . . . . . . 17 Cys H . 18506 1 78 . 1 1 17 17 CYS HA H 1 4.588 0.003 . . . . . . 17 Cys HA . 18506 1 79 . 1 1 17 17 CYS HB2 H 1 3.106 0.008 . . . . . . 17 Cys HB2 . 18506 1 80 . 1 1 17 17 CYS HB3 H 1 2.892 0.002 . . . . . . 17 Cys HB3 . 18506 1 81 . 1 1 18 18 SER H H 1 8.938 0.004 . . . . . . 18 Ser H . 18506 1 82 . 1 1 18 18 SER HA H 1 4.661 0.004 . . . . . . 18 Ser HA . 18506 1 83 . 1 1 18 18 SER HB2 H 1 3.667 0.035 . . . . . . 18 Ser HB2 . 18506 1 84 . 1 1 18 18 SER HB3 H 1 3.800 0.032 . . . . . . 18 Ser HB3 . 18506 1 85 . 1 1 19 19 TRP H H 1 8.380 0.002 . . . . . . 19 Trp H . 18506 1 86 . 1 1 19 19 TRP HA H 1 4.107 0.002 . . . . . . 19 Trp HA . 18506 1 87 . 1 1 19 19 TRP HB2 H 1 3.212 0.007 . . . . . . 19 Trp HB2 . 18506 1 88 . 1 1 19 19 TRP HB3 H 1 3.212 0.007 . . . . . . 19 Trp HB3 . 18506 1 89 . 1 1 19 19 TRP HD1 H 1 7.191 0.002 . . . . . . 19 Trp HD1 . 18506 1 90 . 1 1 19 19 TRP HE1 H 1 10.300 0.002 . . . . . . 19 Trp HE1 . 18506 1 91 . 1 1 19 19 TRP HE3 H 1 7.414 0.001 . . . . . . 19 Trp HE3 . 18506 1 92 . 1 1 19 19 TRP HZ2 H 1 7.481 0.005 . . . . . . 19 Trp HZ2 . 18506 1 93 . 1 1 20 20 PRO HA H 1 3.366 0.004 . . . . . . 20 Pro HA . 18506 1 94 . 1 1 20 20 PRO HB2 H 1 1.580 0.239 . . . . . . 20 Pro HB2 . 18506 1 95 . 1 1 20 20 PRO HB3 H 1 0.344 0.540 . . . . . . 20 Pro HB3 . 18506 1 96 . 1 1 20 20 PRO HG2 H 1 1.305 0.041 . . . . . . 20 Pro HG2 . 18506 1 97 . 1 1 20 20 PRO HG3 H 1 1.407 0.032 . . . . . . 20 Pro HG3 . 18506 1 98 . 1 1 20 20 PRO HD2 H 1 3.244 0.007 . . . . . . 20 Pro HD2 . 18506 1 99 . 1 1 20 20 PRO HD3 H 1 3.175 0.004 . . . . . . 20 Pro HD3 . 18506 1 100 . 1 1 21 21 VAL H H 1 8.226 0.004 . . . . . . 21 Val H . 18506 1 101 . 1 1 21 21 VAL HA H 1 4.236 0.008 . . . . . . 21 Val HA . 18506 1 102 . 1 1 21 21 VAL HB H 1 2.059 0.009 . . . . . . 21 Val HB . 18506 1 103 . 1 1 21 21 VAL HG11 H 1 0.775 0.005 . . . . . . 21 Val HG11 . 18506 1 104 . 1 1 21 21 VAL HG12 H 1 0.775 0.005 . . . . . . 21 Val HG12 . 18506 1 105 . 1 1 21 21 VAL HG13 H 1 0.775 0.005 . . . . . . 21 Val HG13 . 18506 1 106 . 1 1 21 21 VAL HG21 H 1 0.775 0.005 . . . . . . 21 Val HG21 . 18506 1 107 . 1 1 21 21 VAL HG22 H 1 0.775 0.005 . . . . . . 21 Val HG22 . 18506 1 108 . 1 1 21 21 VAL HG23 H 1 0.775 0.005 . . . . . . 21 Val HG23 . 18506 1 109 . 1 1 22 22 CYS H H 1 7.975 0.002 . . . . . . 22 Cys H . 18506 1 110 . 1 1 22 22 CYS HA H 1 4.987 0.004 . . . . . . 22 Cys HA . 18506 1 111 . 1 1 22 22 CYS HB2 H 1 3.089 0.011 . . . . . . 22 Cys HB2 . 18506 1 112 . 1 1 22 22 CYS HB3 H 1 2.728 0.008 . . . . . . 22 Cys HB3 . 18506 1 113 . 1 1 23 23 GLY H H 1 8.748 0.007 . . . . . . 23 Gly H . 18506 1 114 . 1 1 23 23 GLY HA2 H 1 3.862 0.128 . . . . . . 23 Gly HA2 . 18506 1 115 . 1 1 23 23 GLY HA3 H 1 4.281 0.147 . . . . . . 23 Gly HA3 . 18506 1 116 . 1 1 24 24 HIS H H 1 8.346 0.002 . . . . . . 24 His H . 18506 1 117 . 1 1 24 24 HIS HA H 1 4.771 0.008 . . . . . . 24 His HA . 18506 1 118 . 1 1 24 24 HIS HB2 H 1 3.086 0.006 . . . . . . 24 His HB2 . 18506 1 119 . 1 1 24 24 HIS HB3 H 1 2.947 0.007 . . . . . . 24 His HB3 . 18506 1 120 . 1 1 24 24 HIS HD2 H 1 6.977 0.001 . . . . . . 24 His HD2 . 18506 1 121 . 1 1 24 24 HIS HE1 H 1 8.417 0.004 . . . . . . 24 His HE1 . 18506 1 122 . 1 1 25 25 PHE H H 1 8.411 0.005 . . . . . . 25 Phe H . 18506 1 123 . 1 1 25 25 PHE HA H 1 4.461 0.004 . . . . . . 25 Phe HA . 18506 1 124 . 1 1 25 25 PHE HB2 H 1 2.874 0.009 . . . . . . 25 Phe HB2 . 18506 1 125 . 1 1 25 25 PHE HB3 H 1 2.874 0.009 . . . . . . 25 Phe HB3 . 18506 1 126 . 1 1 25 25 PHE HD1 H 1 7.135 0.003 . . . . . . 25 Phe HD1 . 18506 1 127 . 1 1 25 25 PHE HD2 H 1 7.135 0.003 . . . . . . 25 Phe HD2 . 18506 1 128 . 1 1 26 26 ARG H H 1 8.274 0.003 . . . . . . 26 Arg H . 18506 1 129 . 1 1 26 26 ARG HA H 1 3.879 0.003 . . . . . . 26 Arg HA . 18506 1 130 . 1 1 26 26 ARG HB2 H 1 1.525 0.005 . . . . . . 26 Arg HB2 . 18506 1 131 . 1 1 26 26 ARG HB3 H 1 1.526 0.005 . . . . . . 26 Arg HB3 . 18506 1 132 . 1 1 26 26 ARG HG2 H 1 1.032 0.012 . . . . . . 26 Arg HG2 . 18506 1 133 . 1 1 26 26 ARG HG3 H 1 1.032 0.012 . . . . . . 26 Arg HG3 . 18506 1 134 . 1 1 26 26 ARG HD2 H 1 2.885 0.009 . . . . . . 26 Arg HD2 . 18506 1 135 . 1 1 26 26 ARG HD3 H 1 2.885 0.009 . . . . . . 26 Arg HD3 . 18506 1 136 . 1 1 26 26 ARG HE H 1 6.932 0.002 . . . . . . 26 Arg HE . 18506 1 137 . 1 1 27 27 TRP H H 1 7.699 0.008 . . . . . . 27 Trp H . 18506 1 138 . 1 1 27 27 TRP HA H 1 4.677 0.004 . . . . . . 27 Trp HA . 18506 1 139 . 1 1 27 27 TRP HB2 H 1 3.253 0.005 . . . . . . 27 Trp HB2 . 18506 1 140 . 1 1 27 27 TRP HB3 H 1 3.124 0.006 . . . . . . 27 Trp HB3 . 18506 1 141 . 1 1 27 27 TRP HD1 H 1 7.101 0.006 . . . . . . 27 Trp HD1 . 18506 1 142 . 1 1 27 27 TRP HE1 H 1 10.032 0.004 . . . . . . 27 Trp HE1 . 18506 1 143 . 1 1 27 27 TRP HE3 H 1 7.469 0.006 . . . . . . 27 Trp HE3 . 18506 1 144 . 1 1 27 27 TRP HZ2 H 1 7.323 0.001 . . . . . . 27 Trp HZ2 . 18506 1 145 . 1 1 28 28 GLY H H 1 7.922 0.002 . . . . . . 28 Gly H . 18506 1 146 . 1 1 28 28 GLY HA2 H 1 3.892 0.033 . . . . . . 28 Gly HA2 . 18506 1 147 . 1 1 28 28 GLY HA3 H 1 3.976 0.036 . . . . . . 28 Gly HA3 . 18506 1 148 . 1 1 29 29 VAL H H 1 8.109 0.001 . . . . . . 29 Val H . 18506 1 149 . 1 1 29 29 VAL HA H 1 4.225 0.006 . . . . . . 29 Val HA . 18506 1 150 . 1 1 29 29 VAL HB H 1 2.165 0.005 . . . . . . 29 Val HB . 18506 1 151 . 1 1 29 29 VAL HG11 H 1 0.867 0.011 . . . . . . 29 Val HG11 . 18506 1 152 . 1 1 29 29 VAL HG12 H 1 0.867 0.011 . . . . . . 29 Val HG12 . 18506 1 153 . 1 1 29 29 VAL HG13 H 1 0.867 0.011 . . . . . . 29 Val HG13 . 18506 1 154 . 1 1 29 29 VAL HG21 H 1 0.873 0.000 . . . . . . 29 Val HG21 . 18506 1 155 . 1 1 29 29 VAL HG22 H 1 0.873 0.000 . . . . . . 29 Val HG22 . 18506 1 156 . 1 1 29 29 VAL HG23 H 1 0.873 0.000 . . . . . . 29 Val HG23 . 18506 1 stop_ save_