data_16633 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16633 _Entry.Title ; Solution structure of Bv8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-12-14 _Entry.Accession_date 2009-12-14 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Norelle Daly . L. . 16633 2 David Craik . . . 16633 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 . 'not applicable' 'not applicable' . 16633 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'beta strands' . 16633 'beta turn' . 16633 helix . 16633 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16633 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 443 16633 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 . . 2010-09-08 2009-12-14 update BMRB 'complete entry citation' 16633 1 . . 2010-08-12 2009-12-14 original author 'original release' 16633 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KRA 'BMRB Entry Tracking System' 16633 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16633 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20677202 _Citation.Full_citation . _Citation.Title 'Chemical synthesis and structure of the prokineticin bv8.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full 'Chembiochem : a European journal of chemical biology' _Citation.Journal_volume 11 _Citation.Journal_issue 13 _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 1882 _Citation.Page_last 1888 _Citation.Year 2010 _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 Rodrigo Morales . A.V. . 16633 1 2 Norelle Daly . L. . 16633 1 3 Irina Vetter . . . 16633 1 4 Mehdi Mobli . . . 16633 1 5 Ian Napier . A. . 16633 1 6 David Craik . J. . 16633 1 7 Richard Lewis . J. . 16633 1 8 Macdonald Christie . J. . 16633 1 9 Glenn King . F. . 16633 1 10 Paul Alewood . F. . 16633 1 11 Thomas Durek . . . 16633 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16633 _Assembly.ID 1 _Assembly.Name 'prokineticin Bv8' _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 prokineticin_Bv8 1 $entity A . yes native no no . . . 16633 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 16633 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . 16633 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 59 59 SG . . . . . . . . . . 16633 1 4 disulfide single . 1 . 1 CYS 41 41 SG . 1 . 1 CYS 67 67 SG . . . . . . . . . . 16633 1 5 disulfide single . 1 . 1 CYS 61 61 SG . 1 . 1 CYS 76 76 SG . . . . . . . . . . 16633 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16633 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name prokineticin_Bv8 _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 ; AVITGACDKDVQCGSGTCCA ASAWSRNIRFCIPLGNSGED CHPASHKVPYDGKRLSSLCP CKSGLTCSKSGEKFKCS ; _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 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8042.250 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KRA . "Solution Structure Of Bv8" . . . . . 100.00 77 100.00 100.00 8.85e-47 . . . . 16633 1 2 no GB AAD45816 . "Bv8 protein [Bombina variegata]" . . . . . 100.00 96 100.00 100.00 3.61e-47 . . . . 16633 1 3 no SP Q9PW66 . "RecName: Full=Prokineticin Bv8; Flags: Precursor" . . . . . 100.00 96 100.00 100.00 3.61e-47 . . . . 16633 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 . ALA . 16633 1 2 . VAL . 16633 1 3 . ILE . 16633 1 4 . THR . 16633 1 5 . GLY . 16633 1 6 . ALA . 16633 1 7 . CYS . 16633 1 8 . ASP . 16633 1 9 . LYS . 16633 1 10 . ASP . 16633 1 11 . VAL . 16633 1 12 . GLN . 16633 1 13 . CYS . 16633 1 14 . GLY . 16633 1 15 . SER . 16633 1 16 . GLY . 16633 1 17 . THR . 16633 1 18 . CYS . 16633 1 19 . CYS . 16633 1 20 . ALA . 16633 1 21 . ALA . 16633 1 22 . SER . 16633 1 23 . ALA . 16633 1 24 . TRP . 16633 1 25 . SER . 16633 1 26 . ARG . 16633 1 27 . ASN . 16633 1 28 . ILE . 16633 1 29 . ARG . 16633 1 30 . PHE . 16633 1 31 . CYS . 16633 1 32 . ILE . 16633 1 33 . PRO . 16633 1 34 . LEU . 16633 1 35 . GLY . 16633 1 36 . ASN . 16633 1 37 . SER . 16633 1 38 . GLY . 16633 1 39 . GLU . 16633 1 40 . ASP . 16633 1 41 . CYS . 16633 1 42 . HIS . 16633 1 43 . PRO . 16633 1 44 . ALA . 16633 1 45 . SER . 16633 1 46 . HIS . 16633 1 47 . LYS . 16633 1 48 . VAL . 16633 1 49 . PRO . 16633 1 50 . TYR . 16633 1 51 . ASP . 16633 1 52 . GLY . 16633 1 53 . LYS . 16633 1 54 . ARG . 16633 1 55 . LEU . 16633 1 56 . SER . 16633 1 57 . SER . 16633 1 58 . LEU . 16633 1 59 . CYS . 16633 1 60 . PRO . 16633 1 61 . CYS . 16633 1 62 . LYS . 16633 1 63 . SER . 16633 1 64 . GLY . 16633 1 65 . LEU . 16633 1 66 . THR . 16633 1 67 . CYS . 16633 1 68 . SER . 16633 1 69 . LYS . 16633 1 70 . SER . 16633 1 71 . GLY . 16633 1 72 . GLU . 16633 1 73 . LYS . 16633 1 74 . PHE . 16633 1 75 . LYS . 16633 1 76 . CYS . 16633 1 77 . SER . 16633 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 . ALA 1 1 16633 1 . VAL 2 2 16633 1 . ILE 3 3 16633 1 . THR 4 4 16633 1 . GLY 5 5 16633 1 . ALA 6 6 16633 1 . CYS 7 7 16633 1 . ASP 8 8 16633 1 . LYS 9 9 16633 1 . ASP 10 10 16633 1 . VAL 11 11 16633 1 . GLN 12 12 16633 1 . CYS 13 13 16633 1 . GLY 14 14 16633 1 . SER 15 15 16633 1 . GLY 16 16 16633 1 . THR 17 17 16633 1 . CYS 18 18 16633 1 . CYS 19 19 16633 1 . ALA 20 20 16633 1 . ALA 21 21 16633 1 . SER 22 22 16633 1 . ALA 23 23 16633 1 . TRP 24 24 16633 1 . SER 25 25 16633 1 . ARG 26 26 16633 1 . ASN 27 27 16633 1 . ILE 28 28 16633 1 . ARG 29 29 16633 1 . PHE 30 30 16633 1 . CYS 31 31 16633 1 . ILE 32 32 16633 1 . PRO 33 33 16633 1 . LEU 34 34 16633 1 . GLY 35 35 16633 1 . ASN 36 36 16633 1 . SER 37 37 16633 1 . GLY 38 38 16633 1 . GLU 39 39 16633 1 . ASP 40 40 16633 1 . CYS 41 41 16633 1 . HIS 42 42 16633 1 . PRO 43 43 16633 1 . ALA 44 44 16633 1 . SER 45 45 16633 1 . HIS 46 46 16633 1 . LYS 47 47 16633 1 . VAL 48 48 16633 1 . PRO 49 49 16633 1 . TYR 50 50 16633 1 . ASP 51 51 16633 1 . GLY 52 52 16633 1 . LYS 53 53 16633 1 . ARG 54 54 16633 1 . LEU 55 55 16633 1 . SER 56 56 16633 1 . SER 57 57 16633 1 . LEU 58 58 16633 1 . CYS 59 59 16633 1 . PRO 60 60 16633 1 . CYS 61 61 16633 1 . LYS 62 62 16633 1 . SER 63 63 16633 1 . GLY 64 64 16633 1 . LEU 65 65 16633 1 . THR 66 66 16633 1 . CYS 67 67 16633 1 . SER 68 68 16633 1 . LYS 69 69 16633 1 . SER 70 70 16633 1 . GLY 71 71 16633 1 . GLU 72 72 16633 1 . LYS 73 73 16633 1 . PHE 74 74 16633 1 . LYS 75 75 16633 1 . CYS 76 76 16633 1 . SER 77 77 16633 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 16633 _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 $entity . 8348 organism . 'Bombina variegata' 'yellow-bellied toad' . . Eukaryota Metazoa Bombina variegata . . . . . . . . . . . . . . . . . . . . . 16633 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 16633 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16633 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16633 _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 entity 'natural abundance' . . . . . . 1 . . mM . . . . 16633 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 16633 _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 . M 16633 1 pH 3.5 . pH 16633 1 pressure 1 . atm 16633 1 temperature 298 . K 16633 1 stop_ save_ ############################ # Computer software used # ############################ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 16633 _Software.ID 1 _Software.Name CNSSOLVE _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' . . 16633 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16633 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16633 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16633 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16633 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16633 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16633 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16633 3 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 16633 _Software.ID 4 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 16633 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16633 4 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 16633 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 16633 _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 . 900 . . . 16633 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 16633 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16633 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16633 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16633 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 16633 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.75 internal direct 1 . . . . . . . . . 16633 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 16633 _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 DQF-COSY' . . . 16633 1 2 '2D 1H-1H TOCSY' . . . 16633 1 3 '2D 1H-1H NOESY' . . . 16633 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $XEASY . . 16633 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 ALA HA H 1 4.128 0.002 . 1 . . . . 1 ALA HA . 16633 1 2 . 1 1 1 1 ALA HB1 H 1 1.495 0.003 . 1 . . . . 1 ALA QB . 16633 1 3 . 1 1 1 1 ALA HB2 H 1 1.495 0.003 . 1 . . . . 1 ALA QB . 16633 1 4 . 1 1 1 1 ALA HB3 H 1 1.495 0.003 . 1 . . . . 1 ALA QB . 16633 1 5 . 1 1 2 2 VAL H H 1 8.506 0.004 . 1 . . . . 2 VAL H . 16633 1 6 . 1 1 2 2 VAL HA H 1 4.174 0.003 . 1 . . . . 2 VAL HA . 16633 1 7 . 1 1 2 2 VAL HB H 1 2.039 0.003 . 1 . . . . 2 VAL HB . 16633 1 8 . 1 1 2 2 VAL HG11 H 1 0.942 0.002 . 2 . . . . 2 VAL QQG . 16633 1 9 . 1 1 2 2 VAL HG12 H 1 0.942 0.002 . 2 . . . . 2 VAL QQG . 16633 1 10 . 1 1 2 2 VAL HG13 H 1 0.942 0.002 . 2 . . . . 2 VAL QQG . 16633 1 11 . 1 1 2 2 VAL HG21 H 1 0.942 0.002 . 2 . . . . 2 VAL QQG . 16633 1 12 . 1 1 2 2 VAL HG22 H 1 0.942 0.002 . 2 . . . . 2 VAL QQG . 16633 1 13 . 1 1 2 2 VAL HG23 H 1 0.942 0.002 . 2 . . . . 2 VAL QQG . 16633 1 14 . 1 1 3 3 ILE H H 1 8.425 0.002 . 1 . . . . 3 ILE H . 16633 1 15 . 1 1 3 3 ILE HA H 1 4.337 0.002 . 1 . . . . 3 ILE HA . 16633 1 16 . 1 1 3 3 ILE HB H 1 1.929 0.002 . 1 . . . . 3 ILE HB . 16633 1 17 . 1 1 3 3 ILE HD11 H 1 0.886 0.003 . 1 . . . . 3 ILE QD1 . 16633 1 18 . 1 1 3 3 ILE HD12 H 1 0.886 0.003 . 1 . . . . 3 ILE QD1 . 16633 1 19 . 1 1 3 3 ILE HD13 H 1 0.886 0.003 . 1 . . . . 3 ILE QD1 . 16633 1 20 . 1 1 3 3 ILE HG12 H 1 1.526 0.003 . 2 . . . . 3 ILE HG12 . 16633 1 21 . 1 1 3 3 ILE HG13 H 1 1.234 0.002 . 2 . . . . 3 ILE HG13 . 16633 1 22 . 1 1 3 3 ILE HG21 H 1 0.981 0.002 . 1 . . . . 3 ILE QG2 . 16633 1 23 . 1 1 3 3 ILE HG22 H 1 0.981 0.002 . 1 . . . . 3 ILE QG2 . 16633 1 24 . 1 1 3 3 ILE HG23 H 1 0.981 0.002 . 1 . . . . 3 ILE QG2 . 16633 1 25 . 1 1 4 4 THR H H 1 8.287 0.002 . 1 . . . . 4 THR H . 16633 1 26 . 1 1 4 4 THR HA H 1 4.414 0.002 . 1 . . . . 4 THR HA . 16633 1 27 . 1 1 4 4 THR HB H 1 4.237 0.002 . 1 . . . . 4 THR HB . 16633 1 28 . 1 1 4 4 THR HG21 H 1 1.232 0.002 . 1 . . . . 4 THR QG2 . 16633 1 29 . 1 1 4 4 THR HG22 H 1 1.232 0.002 . 1 . . . . 4 THR QG2 . 16633 1 30 . 1 1 4 4 THR HG23 H 1 1.232 0.002 . 1 . . . . 4 THR QG2 . 16633 1 31 . 1 1 5 5 GLY H H 1 8.501 0.002 . 1 . . . . 5 GLY H . 16633 1 32 . 1 1 5 5 GLY HA2 H 1 3.939 0.005 . 2 . . . . 5 GLY HA2 . 16633 1 33 . 1 1 5 5 GLY HA3 H 1 4.172 0.003 . 2 . . . . 5 GLY HA3 . 16633 1 34 . 1 1 6 6 ALA H H 1 8.040 0.001 . 1 . . . . 6 ALA H . 16633 1 35 . 1 1 6 6 ALA HA H 1 4.603 0.002 . 1 . . . . 6 ALA HA . 16633 1 36 . 1 1 6 6 ALA HB1 H 1 1.405 0.002 . 1 . . . . 6 ALA QB . 16633 1 37 . 1 1 6 6 ALA HB2 H 1 1.405 0.002 . 1 . . . . 6 ALA QB . 16633 1 38 . 1 1 6 6 ALA HB3 H 1 1.405 0.002 . 1 . . . . 6 ALA QB . 16633 1 39 . 1 1 7 7 CYS H H 1 7.811 0.002 . 1 . . . . 7 CYS H . 16633 1 40 . 1 1 7 7 CYS HA H 1 4.719 0.002 . 1 . . . . 7 CYS HA . 16633 1 41 . 1 1 7 7 CYS HB2 H 1 2.992 0.001 . 2 . . . . 7 CYS QB . 16633 1 42 . 1 1 7 7 CYS HB3 H 1 2.992 0.001 . 2 . . . . 7 CYS QB . 16633 1 43 . 1 1 8 8 ASP H H 1 8.968 0.002 . 1 . . . . 8 ASP H . 16633 1 44 . 1 1 8 8 ASP HA H 1 4.827 0.002 . 1 . . . . 8 ASP HA . 16633 1 45 . 1 1 8 8 ASP HB2 H 1 2.712 0.002 . 2 . . . . 8 ASP HB2 . 16633 1 46 . 1 1 8 8 ASP HB3 H 1 2.463 0.002 . 2 . . . . 8 ASP HB3 . 16633 1 47 . 1 1 9 9 LYS H H 1 7.957 0.001 . 1 . . . . 9 LYS H . 16633 1 48 . 1 1 9 9 LYS HA H 1 5.015 0.003 . 1 . . . . 9 LYS HA . 16633 1 49 . 1 1 9 9 LYS HB2 H 1 1.633 0.002 . 2 . . . . 9 LYS QB . 16633 1 50 . 1 1 9 9 LYS HB3 H 1 1.633 0.002 . 2 . . . . 9 LYS QB . 16633 1 51 . 1 1 9 9 LYS HD2 H 1 1.537 0.002 . 2 . . . . 9 LYS QD . 16633 1 52 . 1 1 9 9 LYS HD3 H 1 1.537 0.002 . 2 . . . . 9 LYS QD . 16633 1 53 . 1 1 9 9 LYS HE2 H 1 2.731 0.002 . 2 . . . . 9 LYS QE . 16633 1 54 . 1 1 9 9 LYS HE3 H 1 2.731 0.002 . 2 . . . . 9 LYS QE . 16633 1 55 . 1 1 9 9 LYS HG2 H 1 1.254 0.002 . 2 . . . . 9 LYS HG2 . 16633 1 56 . 1 1 9 9 LYS HG3 H 1 1.202 0.002 . 2 . . . . 9 LYS HG3 . 16633 1 57 . 1 1 10 10 ASP HA H 1 4.045 0.002 . 1 . . . . 10 ASP HA . 16633 1 58 . 1 1 10 10 ASP HB2 H 1 2.921 0.001 . 2 . . . . 10 ASP HB2 . 16633 1 59 . 1 1 10 10 ASP HB3 H 1 2.846 0.002 . 2 . . . . 10 ASP HB3 . 16633 1 60 . 1 1 11 11 VAL H H 1 8.379 0.002 . 1 . . . . 11 VAL H . 16633 1 61 . 1 1 11 11 VAL HA H 1 4.129 0.002 . 1 . . . . 11 VAL HA . 16633 1 62 . 1 1 11 11 VAL HB H 1 2.276 0.002 . 1 . . . . 11 VAL HB . 16633 1 63 . 1 1 11 11 VAL HG11 H 1 1.003 0.002 . 2 . . . . 11 VAL QG1 . 16633 1 64 . 1 1 11 11 VAL HG12 H 1 1.003 0.002 . 2 . . . . 11 VAL QG1 . 16633 1 65 . 1 1 11 11 VAL HG13 H 1 1.003 0.002 . 2 . . . . 11 VAL QG1 . 16633 1 66 . 1 1 11 11 VAL HG21 H 1 0.982 0.002 . 2 . . . . 11 VAL QG2 . 16633 1 67 . 1 1 11 11 VAL HG22 H 1 0.982 0.002 . 2 . . . . 11 VAL QG2 . 16633 1 68 . 1 1 11 11 VAL HG23 H 1 0.982 0.002 . 2 . . . . 11 VAL QG2 . 16633 1 69 . 1 1 12 12 GLN H H 1 7.920 0.002 . 1 . . . . 12 GLN H . 16633 1 70 . 1 1 12 12 GLN HA H 1 4.297 0.002 . 1 . . . . 12 GLN HA . 16633 1 71 . 1 1 12 12 GLN HB2 H 1 2.422 0.002 . 2 . . . . 12 GLN HB2 . 16633 1 72 . 1 1 12 12 GLN HB3 H 1 2.354 0.001 . 2 . . . . 12 GLN HB3 . 16633 1 73 . 1 1 12 12 GLN HE21 H 1 7.734 0.005 . 2 . . . . 12 GLN HE21 . 16633 1 74 . 1 1 12 12 GLN HE22 H 1 7.368 0.001 . 2 . . . . 12 GLN HE22 . 16633 1 75 . 1 1 12 12 GLN HG2 H 1 2.567 0.001 . 2 . . . . 12 GLN HG2 . 16633 1 76 . 1 1 12 12 GLN HG3 H 1 2.206 0.004 . 2 . . . . 12 GLN HG3 . 16633 1 77 . 1 1 13 13 CYS H H 1 8.239 0.002 . 1 . . . . 13 CYS H . 16633 1 78 . 1 1 13 13 CYS HA H 1 4.920 0.002 . 1 . . . . 13 CYS HA . 16633 1 79 . 1 1 13 13 CYS HB2 H 1 2.681 0.002 . 1 . . . . 13 CYS HB2 . 16633 1 80 . 1 1 13 13 CYS HB3 H 1 3.982 0.002 . 1 . . . . 13 CYS HB3 . 16633 1 81 . 1 1 14 14 GLY H H 1 8.205 0.002 . 1 . . . . 14 GLY H . 16633 1 82 . 1 1 14 14 GLY HA2 H 1 3.805 0.002 . 2 . . . . 14 GLY HA2 . 16633 1 83 . 1 1 14 14 GLY HA3 H 1 4.174 0.002 . 2 . . . . 14 GLY HA3 . 16633 1 84 . 1 1 15 15 SER H H 1 8.527 0.002 . 1 . . . . 15 SER H . 16633 1 85 . 1 1 15 15 SER HA H 1 4.258 0.002 . 1 . . . . 15 SER HA . 16633 1 86 . 1 1 15 15 SER HB2 H 1 3.877 0.002 . 2 . . . . 15 SER QB . 16633 1 87 . 1 1 15 15 SER HB3 H 1 3.877 0.002 . 2 . . . . 15 SER QB . 16633 1 88 . 1 1 16 16 GLY H H 1 9.050 0.002 . 1 . . . . 16 GLY H . 16633 1 89 . 1 1 16 16 GLY HA2 H 1 3.749 0.001 . 2 . . . . 16 GLY HA2 . 16633 1 90 . 1 1 16 16 GLY HA3 H 1 4.288 0.002 . 2 . . . . 16 GLY HA3 . 16633 1 91 . 1 1 17 17 THR H H 1 7.775 0.002 . 1 . . . . 17 THR H . 16633 1 92 . 1 1 17 17 THR HA H 1 5.276 0.002 . 1 . . . . 17 THR HA . 16633 1 93 . 1 1 17 17 THR HB H 1 3.913 0.001 . 1 . . . . 17 THR HB . 16633 1 94 . 1 1 17 17 THR HG21 H 1 0.830 0.003 . 1 . . . . 17 THR QG2 . 16633 1 95 . 1 1 17 17 THR HG22 H 1 0.830 0.003 . 1 . . . . 17 THR QG2 . 16633 1 96 . 1 1 17 17 THR HG23 H 1 0.830 0.003 . 1 . . . . 17 THR QG2 . 16633 1 97 . 1 1 18 18 CYS H H 1 9.614 0.002 . 1 . . . . 18 CYS H . 16633 1 98 . 1 1 18 18 CYS HA H 1 5.074 0.002 . 1 . . . . 18 CYS HA . 16633 1 99 . 1 1 18 18 CYS HB2 H 1 3.467 0.001 . 1 . . . . 18 CYS HB2 . 16633 1 100 . 1 1 18 18 CYS HB3 H 1 2.836 0.002 . 1 . . . . 18 CYS HB3 . 16633 1 101 . 1 1 19 19 CYS H H 1 9.394 0.004 . 1 . . . . 19 CYS H . 16633 1 102 . 1 1 19 19 CYS HA H 1 4.948 0.003 . 1 . . . . 19 CYS HA . 16633 1 103 . 1 1 19 19 CYS HB2 H 1 2.901 0.003 . 1 . . . . 19 CYS HB2 . 16633 1 104 . 1 1 19 19 CYS HB3 H 1 2.798 0.002 . 1 . . . . 19 CYS HB3 . 16633 1 105 . 1 1 20 20 ALA H H 1 8.303 0.002 . 1 . . . . 20 ALA H . 16633 1 106 . 1 1 20 20 ALA HA H 1 4.533 0.002 . 1 . . . . 20 ALA HA . 16633 1 107 . 1 1 20 20 ALA HB1 H 1 1.305 0.001 . 1 . . . . 20 ALA QB . 16633 1 108 . 1 1 20 20 ALA HB2 H 1 1.305 0.001 . 1 . . . . 20 ALA QB . 16633 1 109 . 1 1 20 20 ALA HB3 H 1 1.305 0.001 . 1 . . . . 20 ALA QB . 16633 1 110 . 1 1 21 21 ALA H H 1 7.499 0.002 . 1 . . . . 21 ALA H . 16633 1 111 . 1 1 21 21 ALA HA H 1 4.266 0.002 . 1 . . . . 21 ALA HA . 16633 1 112 . 1 1 21 21 ALA HB1 H 1 1.081 0.002 . 1 . . . . 21 ALA QB . 16633 1 113 . 1 1 21 21 ALA HB2 H 1 1.081 0.002 . 1 . . . . 21 ALA QB . 16633 1 114 . 1 1 21 21 ALA HB3 H 1 1.081 0.002 . 1 . . . . 21 ALA QB . 16633 1 115 . 1 1 22 22 SER H H 1 8.632 0.002 . 1 . . . . 22 SER H . 16633 1 116 . 1 1 22 22 SER HA H 1 4.307 0.001 . 1 . . . . 22 SER HA . 16633 1 117 . 1 1 22 22 SER HB2 H 1 3.620 0.002 . 2 . . . . 22 SER HB2 . 16633 1 118 . 1 1 22 22 SER HB3 H 1 3.200 0.002 . 2 . . . . 22 SER HB3 . 16633 1 119 . 1 1 23 23 ALA H H 1 8.787 0.002 . 1 . . . . 23 ALA H . 16633 1 120 . 1 1 23 23 ALA HA H 1 4.104 0.002 . 1 . . . . 23 ALA HA . 16633 1 121 . 1 1 23 23 ALA HB1 H 1 1.390 0.003 . 1 . . . . 23 ALA QB . 16633 1 122 . 1 1 23 23 ALA HB2 H 1 1.390 0.003 . 1 . . . . 23 ALA QB . 16633 1 123 . 1 1 23 23 ALA HB3 H 1 1.390 0.003 . 1 . . . . 23 ALA QB . 16633 1 124 . 1 1 24 24 TRP H H 1 7.318 0.003 . 1 . . . . 24 TRP H . 16633 1 125 . 1 1 24 24 TRP HA H 1 4.848 0.002 . 1 . . . . 24 TRP HA . 16633 1 126 . 1 1 24 24 TRP HB2 H 1 3.354 0.002 . 2 . . . . 24 TRP HB2 . 16633 1 127 . 1 1 24 24 TRP HB3 H 1 3.323 0.002 . 2 . . . . 24 TRP HB3 . 16633 1 128 . 1 1 24 24 TRP HD1 H 1 7.242 0.002 . 1 . . . . 24 TRP HD1 . 16633 1 129 . 1 1 24 24 TRP HE1 H 1 10.263 0.002 . 1 . . . . 24 TRP HE1 . 16633 1 130 . 1 1 24 24 TRP HE3 H 1 7.670 0.002 . 1 . . . . 24 TRP HE3 . 16633 1 131 . 1 1 24 24 TRP HH2 H 1 7.277 0.005 . 1 . . . . 24 TRP HH2 . 16633 1 132 . 1 1 24 24 TRP HZ2 H 1 7.595 0.002 . 1 . . . . 24 TRP HZ2 . 16633 1 133 . 1 1 24 24 TRP HZ3 H 1 7.243 0.001 . 1 . . . . 24 TRP HZ3 . 16633 1 134 . 1 1 25 25 SER H H 1 7.126 0.003 . 1 . . . . 25 SER H . 16633 1 135 . 1 1 25 25 SER HA H 1 4.548 0.002 . 1 . . . . 25 SER HA . 16633 1 136 . 1 1 25 25 SER HB2 H 1 3.864 0.002 . 2 . . . . 25 SER HB2 . 16633 1 137 . 1 1 25 25 SER HB3 H 1 3.202 0.001 . 2 . . . . 25 SER HB3 . 16633 1 138 . 1 1 26 26 ARG H H 1 8.720 0.005 . 1 . . . . 26 ARG H . 16633 1 139 . 1 1 26 26 ARG HA H 1 4.162 0.002 . 1 . . . . 26 ARG HA . 16633 1 140 . 1 1 26 26 ARG HB2 H 1 1.872 0.002 . 2 . . . . 26 ARG HB2 . 16633 1 141 . 1 1 26 26 ARG HB3 H 1 1.786 0.002 . 2 . . . . 26 ARG HB3 . 16633 1 142 . 1 1 26 26 ARG HD2 H 1 3.199 0.003 . 2 . . . . 26 ARG QD . 16633 1 143 . 1 1 26 26 ARG HD3 H 1 3.199 0.003 . 2 . . . . 26 ARG QD . 16633 1 144 . 1 1 26 26 ARG HE H 1 7.196 0.002 . 1 . . . . 26 ARG HE . 16633 1 145 . 1 1 26 26 ARG HG2 H 1 1.691 0.002 . 2 . . . . 26 ARG HG2 . 16633 1 146 . 1 1 26 26 ARG HG3 H 1 1.665 0.002 . 2 . . . . 26 ARG HG3 . 16633 1 147 . 1 1 27 27 ASN H H 1 8.108 0.001 . 1 . . . . 27 ASN H . 16633 1 148 . 1 1 27 27 ASN HA H 1 4.691 0.002 . 1 . . . . 27 ASN HA . 16633 1 149 . 1 1 27 27 ASN HB2 H 1 2.934 0.002 . 2 . . . . 27 ASN HB2 . 16633 1 150 . 1 1 27 27 ASN HB3 H 1 2.540 0.002 . 2 . . . . 27 ASN HB3 . 16633 1 151 . 1 1 27 27 ASN HD21 H 1 6.970 0.002 . 2 . . . . 27 ASN HD21 . 16633 1 152 . 1 1 27 27 ASN HD22 H 1 7.588 0.001 . 2 . . . . 27 ASN HD22 . 16633 1 153 . 1 1 28 28 ILE H H 1 7.285 0.004 . 1 . . . . 28 ILE H . 16633 1 154 . 1 1 28 28 ILE HA H 1 4.153 0.001 . 1 . . . . 28 ILE HA . 16633 1 155 . 1 1 28 28 ILE HB H 1 1.554 0.004 . 1 . . . . 28 ILE HB . 16633 1 156 . 1 1 28 28 ILE HG12 H 1 1.402 0.005 . 2 . . . . 28 ILE HG12 . 16633 1 157 . 1 1 28 28 ILE HG13 H 1 0.910 0.003 . 2 . . . . 28 ILE HG13 . 16633 1 158 . 1 1 28 28 ILE HG21 H 1 0.694 0.002 . 1 . . . . 28 ILE QG2 . 16633 1 159 . 1 1 28 28 ILE HG22 H 1 0.694 0.002 . 1 . . . . 28 ILE QG2 . 16633 1 160 . 1 1 28 28 ILE HG23 H 1 0.694 0.002 . 1 . . . . 28 ILE QG2 . 16633 1 161 . 1 1 29 29 ARG H H 1 8.058 0.002 . 1 . . . . 29 ARG H . 16633 1 162 . 1 1 29 29 ARG HA H 1 4.761 0.002 . 1 . . . . 29 ARG HA . 16633 1 163 . 1 1 29 29 ARG HB2 H 1 1.814 0.002 . 2 . . . . 29 ARG HB2 . 16633 1 164 . 1 1 29 29 ARG HB3 H 1 1.631 0.004 . 2 . . . . 29 ARG HB3 . 16633 1 165 . 1 1 30 30 PHE H H 1 8.435 0.002 . 1 . . . . 30 PHE H . 16633 1 166 . 1 1 30 30 PHE HA H 1 5.048 0.002 . 1 . . . . 30 PHE HA . 16633 1 167 . 1 1 30 30 PHE HB2 H 1 3.177 0.002 . 2 . . . . 30 PHE HB2 . 16633 1 168 . 1 1 30 30 PHE HB3 H 1 2.601 0.002 . 2 . . . . 30 PHE HB3 . 16633 1 169 . 1 1 30 30 PHE HD1 H 1 7.121 0.003 . 3 . . . . 30 PHE QD . 16633 1 170 . 1 1 30 30 PHE HD2 H 1 7.121 0.003 . 3 . . . . 30 PHE QD . 16633 1 171 . 1 1 30 30 PHE HE1 H 1 7.274 0.002 . 3 . . . . 30 PHE QE . 16633 1 172 . 1 1 30 30 PHE HE2 H 1 7.274 0.002 . 3 . . . . 30 PHE QE . 16633 1 173 . 1 1 30 30 PHE HZ H 1 7.368 0.003 . 1 . . . . 30 PHE HZ . 16633 1 174 . 1 1 31 31 CYS H H 1 8.731 0.002 . 1 . . . . 31 CYS H . 16633 1 175 . 1 1 31 31 CYS HA H 1 5.337 0.002 . 1 . . . . 31 CYS HA . 16633 1 176 . 1 1 31 31 CYS HB2 H 1 2.981 0.002 . 1 . . . . 31 CYS HB2 . 16633 1 177 . 1 1 31 31 CYS HB3 H 1 2.939 0.002 . 1 . . . . 31 CYS HB3 . 16633 1 178 . 1 1 32 32 ILE H H 1 9.190 0.001 . 1 . . . . 32 ILE H . 16633 1 179 . 1 1 32 32 ILE HA H 1 5.040 0.001 . 1 . . . . 32 ILE HA . 16633 1 180 . 1 1 32 32 ILE HB H 1 2.080 0.002 . 1 . . . . 32 ILE HB . 16633 1 181 . 1 1 32 32 ILE HG21 H 1 1.016 0.004 . 1 . . . . 32 ILE QG2 . 16633 1 182 . 1 1 32 32 ILE HG22 H 1 1.016 0.004 . 1 . . . . 32 ILE QG2 . 16633 1 183 . 1 1 32 32 ILE HG23 H 1 1.016 0.004 . 1 . . . . 32 ILE QG2 . 16633 1 184 . 1 1 33 33 PRO HA H 1 4.590 0.002 . 1 . . . . 33 PRO HA . 16633 1 185 . 1 1 33 33 PRO HB2 H 1 2.429 0.002 . 2 . . . . 33 PRO HB2 . 16633 1 186 . 1 1 33 33 PRO HB3 H 1 1.940 0.002 . 2 . . . . 33 PRO HB3 . 16633 1 187 . 1 1 33 33 PRO HD2 H 1 3.910 0.002 . 2 . . . . 33 PRO HD2 . 16633 1 188 . 1 1 33 33 PRO HD3 H 1 3.653 0.002 . 2 . . . . 33 PRO HD3 . 16633 1 189 . 1 1 33 33 PRO HG2 H 1 2.152 0.001 . 2 . . . . 33 PRO QG . 16633 1 190 . 1 1 33 33 PRO HG3 H 1 2.152 0.001 . 2 . . . . 33 PRO QG . 16633 1 191 . 1 1 34 34 LEU H H 1 7.249 0.002 . 1 . . . . 34 LEU H . 16633 1 192 . 1 1 34 34 LEU HA H 1 4.071 0.002 . 1 . . . . 34 LEU HA . 16633 1 193 . 1 1 34 34 LEU HB2 H 1 1.389 0.002 . 2 . . . . 34 LEU HB2 . 16633 1 194 . 1 1 34 34 LEU HB3 H 1 1.423 0.002 . 2 . . . . 34 LEU HB3 . 16633 1 195 . 1 1 34 34 LEU HD11 H 1 0.916 0.003 . 2 . . . . 34 LEU QD1 . 16633 1 196 . 1 1 34 34 LEU HD12 H 1 0.916 0.003 . 2 . . . . 34 LEU QD1 . 16633 1 197 . 1 1 34 34 LEU HD13 H 1 0.916 0.003 . 2 . . . . 34 LEU QD1 . 16633 1 198 . 1 1 34 34 LEU HD21 H 1 0.825 0.002 . 2 . . . . 34 LEU QD2 . 16633 1 199 . 1 1 34 34 LEU HD22 H 1 0.825 0.002 . 2 . . . . 34 LEU QD2 . 16633 1 200 . 1 1 34 34 LEU HD23 H 1 0.825 0.002 . 2 . . . . 34 LEU QD2 . 16633 1 201 . 1 1 35 35 GLY H H 1 8.496 0.001 . 1 . . . . 35 GLY H . 16633 1 202 . 1 1 35 35 GLY HA2 H 1 3.858 0.006 . 2 . . . . 35 GLY HA2 . 16633 1 203 . 1 1 35 35 GLY HA3 H 1 4.034 0.002 . 2 . . . . 35 GLY HA3 . 16633 1 204 . 1 1 36 36 ASN H H 1 8.288 0.002 . 1 . . . . 36 ASN H . 16633 1 205 . 1 1 36 36 ASN HA H 1 4.809 0.007 . 1 . . . . 36 ASN HA . 16633 1 206 . 1 1 36 36 ASN HB2 H 1 2.824 0.002 . 2 . . . . 36 ASN HB2 . 16633 1 207 . 1 1 36 36 ASN HB3 H 1 2.568 0.002 . 2 . . . . 36 ASN HB3 . 16633 1 208 . 1 1 36 36 ASN HD21 H 1 6.966 0.002 . 2 . . . . 36 ASN HD21 . 16633 1 209 . 1 1 36 36 ASN HD22 H 1 7.747 0.002 . 2 . . . . 36 ASN HD22 . 16633 1 210 . 1 1 37 37 SER H H 1 8.534 0.002 . 1 . . . . 37 SER H . 16633 1 211 . 1 1 37 37 SER HA H 1 3.840 0.002 . 1 . . . . 37 SER HA . 16633 1 212 . 1 1 37 37 SER HB2 H 1 3.809 0.003 . 2 . . . . 37 SER HB2 . 16633 1 213 . 1 1 37 37 SER HB3 H 1 3.751 0.001 . 2 . . . . 37 SER HB3 . 16633 1 214 . 1 1 38 38 GLY H H 1 9.473 0.002 . 1 . . . . 38 GLY H . 16633 1 215 . 1 1 38 38 GLY HA2 H 1 3.694 0.001 . 2 . . . . 38 GLY HA2 . 16633 1 216 . 1 1 38 38 GLY HA3 H 1 4.366 0.002 . 2 . . . . 38 GLY HA3 . 16633 1 217 . 1 1 39 39 GLU H H 1 8.056 0.002 . 1 . . . . 39 GLU H . 16633 1 218 . 1 1 39 39 GLU HA H 1 4.425 0.002 . 1 . . . . 39 GLU HA . 16633 1 219 . 1 1 39 39 GLU HB2 H 1 2.190 0.003 . 2 . . . . 39 GLU HB2 . 16633 1 220 . 1 1 39 39 GLU HB3 H 1 2.155 0.004 . 2 . . . . 39 GLU HB3 . 16633 1 221 . 1 1 39 39 GLU HG2 H 1 2.351 0.002 . 2 . . . . 39 GLU HG2 . 16633 1 222 . 1 1 39 39 GLU HG3 H 1 2.263 0.002 . 2 . . . . 39 GLU HG3 . 16633 1 223 . 1 1 40 40 ASP H H 1 8.461 0.002 . 1 . . . . 40 ASP H . 16633 1 224 . 1 1 40 40 ASP HA H 1 4.956 0.002 . 1 . . . . 40 ASP HA . 16633 1 225 . 1 1 40 40 ASP HB2 H 1 2.578 0.002 . 2 . . . . 40 ASP HB2 . 16633 1 226 . 1 1 40 40 ASP HB3 H 1 2.625 0.002 . 2 . . . . 40 ASP HB3 . 16633 1 227 . 1 1 41 41 CYS H H 1 7.968 0.002 . 1 . . . . 41 CYS H . 16633 1 228 . 1 1 41 41 CYS HA H 1 4.542 0.002 . 1 . . . . 41 CYS HA . 16633 1 229 . 1 1 41 41 CYS HB2 H 1 3.412 0.002 . 1 . . . . 41 CYS HB2 . 16633 1 230 . 1 1 41 41 CYS HB3 H 1 3.110 0.002 . 1 . . . . 41 CYS HB3 . 16633 1 231 . 1 1 42 42 HIS H H 1 9.168 0.002 . 1 . . . . 42 HIS H . 16633 1 232 . 1 1 42 42 HIS HA H 1 5.076 0.002 . 1 . . . . 42 HIS HA . 16633 1 233 . 1 1 42 42 HIS HB2 H 1 3.115 0.002 . 2 . . . . 42 HIS HB2 . 16633 1 234 . 1 1 42 42 HIS HB3 H 1 2.988 0.002 . 2 . . . . 42 HIS HB3 . 16633 1 235 . 1 1 42 42 HIS HD2 H 1 7.196 0.002 . 1 . . . . 42 HIS HD2 . 16633 1 236 . 1 1 43 43 PRO HA H 1 3.897 0.002 . 1 . . . . 43 PRO HA . 16633 1 237 . 1 1 43 43 PRO HB2 H 1 1.795 0.002 . 2 . . . . 43 PRO HB2 . 16633 1 238 . 1 1 43 43 PRO HB3 H 1 1.631 0.003 . 2 . . . . 43 PRO HB3 . 16633 1 239 . 1 1 43 43 PRO HD2 H 1 2.658 0.001 . 2 . . . . 43 PRO QD . 16633 1 240 . 1 1 43 43 PRO HD3 H 1 2.658 0.001 . 2 . . . . 43 PRO QD . 16633 1 241 . 1 1 43 43 PRO HG2 H 1 0.747 0.003 . 2 . . . . 43 PRO HG2 . 16633 1 242 . 1 1 43 43 PRO HG3 H 1 1.099 0.002 . 2 . . . . 43 PRO HG3 . 16633 1 243 . 1 1 44 44 ALA H H 1 8.182 0.002 . 1 . . . . 44 ALA H . 16633 1 244 . 1 1 44 44 ALA HA H 1 4.192 0.002 . 1 . . . . 44 ALA HA . 16633 1 245 . 1 1 44 44 ALA HB1 H 1 1.214 0.002 . 1 . . . . 44 ALA QB . 16633 1 246 . 1 1 44 44 ALA HB2 H 1 1.214 0.002 . 1 . . . . 44 ALA QB . 16633 1 247 . 1 1 44 44 ALA HB3 H 1 1.214 0.002 . 1 . . . . 44 ALA QB . 16633 1 248 . 1 1 45 45 SER H H 1 7.509 0.002 . 1 . . . . 45 SER H . 16633 1 249 . 1 1 45 45 SER HA H 1 4.282 0.002 . 1 . . . . 45 SER HA . 16633 1 250 . 1 1 45 45 SER HB2 H 1 3.854 0.002 . 2 . . . . 45 SER HB2 . 16633 1 251 . 1 1 45 45 SER HB3 H 1 3.681 0.002 . 2 . . . . 45 SER HB3 . 16633 1 252 . 1 1 46 46 HIS H H 1 8.745 0.002 . 1 . . . . 46 HIS H . 16633 1 253 . 1 1 46 46 HIS HA H 1 4.154 0.001 . 1 . . . . 46 HIS HA . 16633 1 254 . 1 1 46 46 HIS HB2 H 1 2.724 0.002 . 2 . . . . 46 HIS HB2 . 16633 1 255 . 1 1 46 46 HIS HB3 H 1 2.235 0.003 . 2 . . . . 46 HIS HB3 . 16633 1 256 . 1 1 46 46 HIS HD2 H 1 7.109 0.002 . 1 . . . . 46 HIS HD2 . 16633 1 257 . 1 1 46 46 HIS HE1 H 1 8.524 0.004 . 1 . . . . 46 HIS HE1 . 16633 1 258 . 1 1 47 47 LYS H H 1 8.709 0.002 . 1 . . . . 47 LYS H . 16633 1 259 . 1 1 47 47 LYS HA H 1 4.138 0.002 . 1 . . . . 47 LYS HA . 16633 1 260 . 1 1 47 47 LYS HB2 H 1 1.821 0.002 . 2 . . . . 47 LYS QB . 16633 1 261 . 1 1 47 47 LYS HB3 H 1 1.821 0.002 . 2 . . . . 47 LYS QB . 16633 1 262 . 1 1 48 48 VAL H H 1 8.557 0.002 . 1 . . . . 48 VAL H . 16633 1 263 . 1 1 48 48 VAL HA H 1 4.377 0.002 . 1 . . . . 48 VAL HA . 16633 1 264 . 1 1 48 48 VAL HB H 1 1.987 0.002 . 1 . . . . 48 VAL HB . 16633 1 265 . 1 1 48 48 VAL HG11 H 1 1.037 0.002 . 2 . . . . 48 VAL QG1 . 16633 1 266 . 1 1 48 48 VAL HG12 H 1 1.037 0.002 . 2 . . . . 48 VAL QG1 . 16633 1 267 . 1 1 48 48 VAL HG13 H 1 1.037 0.002 . 2 . . . . 48 VAL QG1 . 16633 1 268 . 1 1 48 48 VAL HG21 H 1 0.974 0.002 . 2 . . . . 48 VAL QG2 . 16633 1 269 . 1 1 48 48 VAL HG22 H 1 0.974 0.002 . 2 . . . . 48 VAL QG2 . 16633 1 270 . 1 1 48 48 VAL HG23 H 1 0.974 0.002 . 2 . . . . 48 VAL QG2 . 16633 1 271 . 1 1 49 49 PRO HA H 1 5.174 0.002 . 1 . . . . 49 PRO HA . 16633 1 272 . 1 1 49 49 PRO HB2 H 1 2.252 0.003 . 1 . . . . 49 PRO HB2 . 16633 1 273 . 1 1 49 49 PRO HB3 H 1 2.125 0.002 . 1 . . . . 49 PRO HB3 . 16633 1 274 . 1 1 49 49 PRO HD2 H 1 3.680 0.002 . 1 . . . . 49 PRO HD2 . 16633 1 275 . 1 1 49 49 PRO HD3 H 1 3.611 0.002 . 1 . . . . 49 PRO HD3 . 16633 1 276 . 1 1 49 49 PRO HG2 H 1 2.197 0.002 . 1 . . . . 49 PRO QG . 16633 1 277 . 1 1 49 49 PRO HG3 H 1 2.197 0.002 . 1 . . . . 49 PRO QG . 16633 1 278 . 1 1 50 50 TYR HA H 1 5.040 0.002 . 1 . . . . 50 TYR HA . 16633 1 279 . 1 1 50 50 TYR HB2 H 1 3.097 0.002 . 2 . . . . 50 TYR HB2 . 16633 1 280 . 1 1 50 50 TYR HB3 H 1 2.951 0.002 . 2 . . . . 50 TYR HB3 . 16633 1 281 . 1 1 50 50 TYR HD1 H 1 6.878 0.001 . 3 . . . . 50 TYR QD . 16633 1 282 . 1 1 50 50 TYR HD2 H 1 6.878 0.001 . 3 . . . . 50 TYR QD . 16633 1 283 . 1 1 50 50 TYR HE1 H 1 6.259 0.002 . 3 . . . . 50 TYR QE . 16633 1 284 . 1 1 50 50 TYR HE2 H 1 6.259 0.002 . 3 . . . . 50 TYR QE . 16633 1 285 . 1 1 51 51 ASP H H 1 9.007 0.002 . 1 . . . . 51 ASP H . 16633 1 286 . 1 1 51 51 ASP HA H 1 4.549 0.003 . 1 . . . . 51 ASP HA . 16633 1 287 . 1 1 51 51 ASP HB2 H 1 2.665 0.002 . 2 . . . . 51 ASP HB2 . 16633 1 288 . 1 1 51 51 ASP HB3 H 1 2.500 0.007 . 2 . . . . 51 ASP HB3 . 16633 1 289 . 1 1 52 52 GLY H H 1 6.455 0.001 . 1 . . . . 52 GLY H . 16633 1 290 . 1 1 52 52 GLY HA2 H 1 2.820 0.003 . 2 . . . . 52 GLY HA2 . 16633 1 291 . 1 1 52 52 GLY HA3 H 1 3.715 0.002 . 2 . . . . 52 GLY HA3 . 16633 1 292 . 1 1 53 53 LYS H H 1 7.965 0.002 . 1 . . . . 53 LYS H . 16633 1 293 . 1 1 53 53 LYS HA H 1 4.582 0.002 . 1 . . . . 53 LYS HA . 16633 1 294 . 1 1 53 53 LYS HB2 H 1 1.615 0.007 . 2 . . . . 53 LYS QB . 16633 1 295 . 1 1 53 53 LYS HB3 H 1 1.615 0.007 . 2 . . . . 53 LYS QB . 16633 1 296 . 1 1 53 53 LYS HD2 H 1 1.561 0.001 . 2 . . . . 53 LYS HD2 . 16633 1 297 . 1 1 53 53 LYS HD3 H 1 1.448 0.002 . 2 . . . . 53 LYS HD3 . 16633 1 298 . 1 1 53 53 LYS HG2 H 1 1.297 0.007 . 2 . . . . 53 LYS QG . 16633 1 299 . 1 1 53 53 LYS HG3 H 1 1.297 0.007 . 2 . . . . 53 LYS QG . 16633 1 300 . 1 1 55 55 LEU H H 1 8.909 0.002 . 1 . . . . 55 LEU H . 16633 1 301 . 1 1 55 55 LEU HA H 1 4.497 0.002 . 1 . . . . 55 LEU HA . 16633 1 302 . 1 1 55 55 LEU HB2 H 1 1.771 0.002 . 2 . . . . 55 LEU HB2 . 16633 1 303 . 1 1 55 55 LEU HB3 H 1 1.573 0.002 . 2 . . . . 55 LEU HB3 . 16633 1 304 . 1 1 55 55 LEU HD11 H 1 0.960 0.002 . 2 . . . . 55 LEU QD1 . 16633 1 305 . 1 1 55 55 LEU HD12 H 1 0.960 0.002 . 2 . . . . 55 LEU QD1 . 16633 1 306 . 1 1 55 55 LEU HD13 H 1 0.960 0.002 . 2 . . . . 55 LEU QD1 . 16633 1 307 . 1 1 55 55 LEU HD21 H 1 0.814 0.002 . 2 . . . . 55 LEU QD2 . 16633 1 308 . 1 1 55 55 LEU HD22 H 1 0.814 0.002 . 2 . . . . 55 LEU QD2 . 16633 1 309 . 1 1 55 55 LEU HD23 H 1 0.814 0.002 . 2 . . . . 55 LEU QD2 . 16633 1 310 . 1 1 56 56 SER H H 1 7.991 0.002 . 1 . . . . 56 SER H . 16633 1 311 . 1 1 56 56 SER HA H 1 4.613 0.002 . 1 . . . . 56 SER HA . 16633 1 312 . 1 1 56 56 SER HB2 H 1 3.957 0.004 . 2 . . . . 56 SER HB2 . 16633 1 313 . 1 1 56 56 SER HB3 H 1 3.883 0.002 . 2 . . . . 56 SER HB3 . 16633 1 314 . 1 1 57 57 SER H H 1 8.408 0.002 . 1 . . . . 57 SER H . 16633 1 315 . 1 1 57 57 SER HA H 1 5.143 0.001 . 1 . . . . 57 SER HA . 16633 1 316 . 1 1 57 57 SER HB2 H 1 3.977 0.002 . 2 . . . . 57 SER HB2 . 16633 1 317 . 1 1 57 57 SER HB3 H 1 3.684 0.002 . 2 . . . . 57 SER HB3 . 16633 1 318 . 1 1 58 58 LEU H H 1 7.732 0.001 . 1 . . . . 58 LEU H . 16633 1 319 . 1 1 58 58 LEU HA H 1 4.667 0.002 . 1 . . . . 58 LEU HA . 16633 1 320 . 1 1 58 58 LEU HB2 H 1 1.490 0.003 . 2 . . . . 58 LEU HB2 . 16633 1 321 . 1 1 58 58 LEU HB3 H 1 1.459 0.002 . 2 . . . . 58 LEU HB3 . 16633 1 322 . 1 1 58 58 LEU HD11 H 1 0.429 0.002 . 1 . . . . 58 LEU QD1 . 16633 1 323 . 1 1 58 58 LEU HD12 H 1 0.429 0.002 . 1 . . . . 58 LEU QD1 . 16633 1 324 . 1 1 58 58 LEU HD13 H 1 0.429 0.002 . 1 . . . . 58 LEU QD1 . 16633 1 325 . 1 1 58 58 LEU HD21 H 1 0.759 0.002 . 1 . . . . 58 LEU QD2 . 16633 1 326 . 1 1 58 58 LEU HD22 H 1 0.759 0.002 . 1 . . . . 58 LEU QD2 . 16633 1 327 . 1 1 58 58 LEU HD23 H 1 0.759 0.002 . 1 . . . . 58 LEU QD2 . 16633 1 328 . 1 1 58 58 LEU HG H 1 1.368 0.002 . 1 . . . . 58 LEU HG . 16633 1 329 . 1 1 59 59 CYS H H 1 8.887 0.002 . 1 . . . . 59 CYS H . 16633 1 330 . 1 1 59 59 CYS HA H 1 4.966 0.002 . 1 . . . . 59 CYS HA . 16633 1 331 . 1 1 59 59 CYS HB2 H 1 3.157 0.002 . 1 . . . . 59 CYS HB2 . 16633 1 332 . 1 1 59 59 CYS HB3 H 1 2.798 0.002 . 1 . . . . 59 CYS HB3 . 16633 1 333 . 1 1 60 60 PRO HA H 1 4.673 0.002 . 1 . . . . 60 PRO HA . 16633 1 334 . 1 1 60 60 PRO HB2 H 1 2.401 0.004 . 2 . . . . 60 PRO HB2 . 16633 1 335 . 1 1 60 60 PRO HB3 H 1 1.898 0.004 . 2 . . . . 60 PRO HB3 . 16633 1 336 . 1 1 60 60 PRO HD2 H 1 3.395 0.002 . 2 . . . . 60 PRO HD2 . 16633 1 337 . 1 1 60 60 PRO HD3 H 1 3.757 0.002 . 2 . . . . 60 PRO HD3 . 16633 1 338 . 1 1 60 60 PRO HG2 H 1 2.101 0.002 . 2 . . . . 60 PRO QG . 16633 1 339 . 1 1 60 60 PRO HG3 H 1 2.101 0.002 . 2 . . . . 60 PRO QG . 16633 1 340 . 1 1 61 61 CYS H H 1 8.485 0.002 . 1 . . . . 61 CYS H . 16633 1 341 . 1 1 61 61 CYS HA H 1 4.381 0.001 . 1 . . . . 61 CYS HA . 16633 1 342 . 1 1 61 61 CYS HB2 H 1 2.518 0.002 . 1 . . . . 61 CYS HB2 . 16633 1 343 . 1 1 61 61 CYS HB3 H 1 2.927 0.004 . 1 . . . . 61 CYS HB3 . 16633 1 344 . 1 1 62 62 LYS H H 1 9.383 0.002 . 1 . . . . 62 LYS H . 16633 1 345 . 1 1 62 62 LYS HA H 1 3.984 0.002 . 1 . . . . 62 LYS HA . 16633 1 346 . 1 1 62 62 LYS HB2 H 1 1.838 0.002 . 2 . . . . 62 LYS HB2 . 16633 1 347 . 1 1 62 62 LYS HD2 H 1 1.664 0.003 . 2 . . . . 62 LYS QD . 16633 1 348 . 1 1 62 62 LYS HD3 H 1 1.664 0.003 . 2 . . . . 62 LYS QD . 16633 1 349 . 1 1 62 62 LYS HE2 H 1 3.009 0.004 . 2 . . . . 62 LYS HE2 . 16633 1 350 . 1 1 62 62 LYS HE3 H 1 2.974 0.006 . 2 . . . . 62 LYS HE3 . 16633 1 351 . 1 1 62 62 LYS HG2 H 1 1.545 0.002 . 2 . . . . 62 LYS HG2 . 16633 1 352 . 1 1 62 62 LYS HG3 H 1 1.334 0.004 . 2 . . . . 62 LYS HG3 . 16633 1 353 . 1 1 62 62 LYS HZ1 H 1 7.494 0.003 . 1 . . . . 62 LYS QZ . 16633 1 354 . 1 1 62 62 LYS HZ2 H 1 7.494 0.003 . 1 . . . . 62 LYS QZ . 16633 1 355 . 1 1 62 62 LYS HZ3 H 1 7.494 0.003 . 1 . . . . 62 LYS QZ . 16633 1 356 . 1 1 63 63 SER H H 1 8.162 0.002 . 1 . . . . 63 SER H . 16633 1 357 . 1 1 63 63 SER HA H 1 4.190 0.002 . 1 . . . . 63 SER HA . 16633 1 358 . 1 1 63 63 SER HB2 H 1 3.868 0.003 . 2 . . . . 63 SER QB . 16633 1 359 . 1 1 63 63 SER HB3 H 1 3.868 0.003 . 2 . . . . 63 SER QB . 16633 1 360 . 1 1 64 64 GLY H H 1 8.790 0.001 . 1 . . . . 64 GLY H . 16633 1 361 . 1 1 64 64 GLY HA2 H 1 3.618 0.002 . 2 . . . . 64 GLY HA2 . 16633 1 362 . 1 1 64 64 GLY HA3 H 1 4.360 0.002 . 2 . . . . 64 GLY HA3 . 16633 1 363 . 1 1 65 65 LEU H H 1 7.983 0.001 . 1 . . . . 65 LEU H . 16633 1 364 . 1 1 65 65 LEU HA H 1 4.847 0.002 . 1 . . . . 65 LEU HA . 16633 1 365 . 1 1 65 65 LEU HB2 H 1 1.980 0.002 . 2 . . . . 65 LEU QB . 16633 1 366 . 1 1 65 65 LEU HB3 H 1 1.980 0.002 . 2 . . . . 65 LEU QB . 16633 1 367 . 1 1 65 65 LEU HD11 H 1 0.877 0.002 . 2 . . . . 65 LEU QD1 . 16633 1 368 . 1 1 65 65 LEU HD12 H 1 0.877 0.002 . 2 . . . . 65 LEU QD1 . 16633 1 369 . 1 1 65 65 LEU HD13 H 1 0.877 0.002 . 2 . . . . 65 LEU QD1 . 16633 1 370 . 1 1 65 65 LEU HD21 H 1 0.769 0.002 . 2 . . . . 65 LEU QD2 . 16633 1 371 . 1 1 65 65 LEU HD22 H 1 0.769 0.002 . 2 . . . . 65 LEU QD2 . 16633 1 372 . 1 1 65 65 LEU HD23 H 1 0.769 0.002 . 2 . . . . 65 LEU QD2 . 16633 1 373 . 1 1 65 65 LEU HG H 1 1.465 0.003 . 1 . . . . 65 LEU HG . 16633 1 374 . 1 1 66 66 THR H H 1 9.437 0.002 . 1 . . . . 66 THR H . 16633 1 375 . 1 1 66 66 THR HA H 1 4.491 0.002 . 1 . . . . 66 THR HA . 16633 1 376 . 1 1 66 66 THR HB H 1 3.929 0.002 . 1 . . . . 66 THR HB . 16633 1 377 . 1 1 66 66 THR HG21 H 1 1.146 0.002 . 1 . . . . 66 THR QG2 . 16633 1 378 . 1 1 66 66 THR HG22 H 1 1.146 0.002 . 1 . . . . 66 THR QG2 . 16633 1 379 . 1 1 66 66 THR HG23 H 1 1.146 0.002 . 1 . . . . 66 THR QG2 . 16633 1 380 . 1 1 67 67 CYS H H 1 9.029 0.002 . 1 . . . . 67 CYS H . 16633 1 381 . 1 1 67 67 CYS HA H 1 4.883 0.002 . 1 . . . . 67 CYS HA . 16633 1 382 . 1 1 67 67 CYS HB2 H 1 3.199 0.002 . 1 . . . . 67 CYS HB2 . 16633 1 383 . 1 1 67 67 CYS HB3 H 1 2.852 0.002 . 1 . . . . 67 CYS HB3 . 16633 1 384 . 1 1 68 68 SER H H 1 8.635 0.002 . 1 . . . . 68 SER H . 16633 1 385 . 1 1 68 68 SER HA H 1 4.959 0.002 . 1 . . . . 68 SER HA . 16633 1 386 . 1 1 68 68 SER HB2 H 1 3.832 0.002 . 2 . . . . 68 SER HB2 . 16633 1 387 . 1 1 68 68 SER HB3 H 1 3.766 0.002 . 2 . . . . 68 SER HB3 . 16633 1 388 . 1 1 69 69 LYS H H 1 8.707 0.001 . 1 . . . . 69 LYS H . 16633 1 389 . 1 1 69 69 LYS HA H 1 3.558 0.002 . 1 . . . . 69 LYS HA . 16633 1 390 . 1 1 69 69 LYS HB2 H 1 1.245 0.002 . 2 . . . . 69 LYS HB2 . 16633 1 391 . 1 1 69 69 LYS HB3 H 1 1.560 0.001 . 2 . . . . 69 LYS HB3 . 16633 1 392 . 1 1 69 69 LYS HD2 H 1 1.400 0.003 . 2 . . . . 69 LYS QD . 16633 1 393 . 1 1 69 69 LYS HD3 H 1 1.400 0.003 . 2 . . . . 69 LYS QD . 16633 1 394 . 1 1 69 69 LYS HE2 H 1 2.858 0.004 . 2 . . . . 69 LYS HE2 . 16633 1 395 . 1 1 69 69 LYS HE3 H 1 2.823 0.002 . 2 . . . . 69 LYS HE3 . 16633 1 396 . 1 1 69 69 LYS HG2 H 1 1.043 0.004 . 2 . . . . 69 LYS HG2 . 16633 1 397 . 1 1 69 69 LYS HG3 H 1 0.743 0.005 . 2 . . . . 69 LYS HG3 . 16633 1 398 . 1 1 70 70 SER H H 1 8.611 0.002 . 1 . . . . 70 SER H . 16633 1 399 . 1 1 70 70 SER HA H 1 4.465 0.002 . 1 . . . . 70 SER HA . 16633 1 400 . 1 1 70 70 SER HB2 H 1 3.561 0.002 . 2 . . . . 70 SER HB2 . 16633 1 401 . 1 1 70 70 SER HB3 H 1 3.516 0.002 . 2 . . . . 70 SER HB3 . 16633 1 402 . 1 1 71 71 GLY H H 1 8.883 0.002 . 1 . . . . 71 GLY H . 16633 1 403 . 1 1 71 71 GLY HA2 H 1 3.614 0.002 . 2 . . . . 71 GLY HA2 . 16633 1 404 . 1 1 71 71 GLY HA3 H 1 3.982 0.002 . 2 . . . . 71 GLY HA3 . 16633 1 405 . 1 1 72 72 GLU H H 1 8.993 0.002 . 1 . . . . 72 GLU H . 16633 1 406 . 1 1 72 72 GLU HA H 1 4.299 0.003 . 1 . . . . 72 GLU HA . 16633 1 407 . 1 1 72 72 GLU HB2 H 1 2.308 0.002 . 2 . . . . 72 GLU HB2 . 16633 1 408 . 1 1 72 72 GLU HB3 H 1 1.903 0.002 . 2 . . . . 72 GLU HB3 . 16633 1 409 . 1 1 72 72 GLU HG2 H 1 2.378 0.002 . 2 . . . . 72 GLU QG . 16633 1 410 . 1 1 72 72 GLU HG3 H 1 2.378 0.002 . 2 . . . . 72 GLU QG . 16633 1 411 . 1 1 73 73 LYS H H 1 7.664 0.002 . 1 . . . . 73 LYS H . 16633 1 412 . 1 1 73 73 LYS HA H 1 4.680 0.002 . 1 . . . . 73 LYS HA . 16633 1 413 . 1 1 73 73 LYS HB2 H 1 1.874 0.002 . 2 . . . . 73 LYS HB2 . 16633 1 414 . 1 1 73 73 LYS HB3 H 1 1.977 0.002 . 2 . . . . 73 LYS HB3 . 16633 1 415 . 1 1 73 73 LYS HD2 H 1 1.760 0.002 . 2 . . . . 73 LYS HD2 . 16633 1 416 . 1 1 73 73 LYS HD3 H 1 1.733 0.006 . 2 . . . . 73 LYS HD3 . 16633 1 417 . 1 1 73 73 LYS HE2 H 1 3.018 0.004 . 2 . . . . 73 LYS QE . 16633 1 418 . 1 1 73 73 LYS HE3 H 1 3.018 0.004 . 2 . . . . 73 LYS QE . 16633 1 419 . 1 1 73 73 LYS HG2 H 1 1.441 0.002 . 2 . . . . 73 LYS HG2 . 16633 1 420 . 1 1 73 73 LYS HG3 H 1 1.416 0.004 . 2 . . . . 73 LYS HG3 . 16633 1 421 . 1 1 74 74 PHE H H 1 8.358 0.002 . 1 . . . . 74 PHE H . 16633 1 422 . 1 1 74 74 PHE HA H 1 4.855 0.002 . 1 . . . . 74 PHE HA . 16633 1 423 . 1 1 74 74 PHE HB2 H 1 3.057 0.002 . 2 . . . . 74 PHE HB2 . 16633 1 424 . 1 1 74 74 PHE HB3 H 1 2.857 0.002 . 2 . . . . 74 PHE HB3 . 16633 1 425 . 1 1 74 74 PHE HD1 H 1 7.038 0.002 . 3 . . . . 74 PHE QD . 16633 1 426 . 1 1 74 74 PHE HD2 H 1 7.038 0.002 . 3 . . . . 74 PHE QD . 16633 1 427 . 1 1 74 74 PHE HE1 H 1 7.308 0.002 . 3 . . . . 74 PHE QE . 16633 1 428 . 1 1 74 74 PHE HE2 H 1 7.308 0.002 . 3 . . . . 74 PHE QE . 16633 1 429 . 1 1 74 74 PHE HZ H 1 7.260 0.002 . 1 . . . . 74 PHE HZ . 16633 1 430 . 1 1 75 75 LYS H H 1 8.942 0.002 . 1 . . . . 75 LYS H . 16633 1 431 . 1 1 75 75 LYS HA H 1 5.226 0.002 . 1 . . . . 75 LYS HA . 16633 1 432 . 1 1 75 75 LYS HB2 H 1 1.518 0.002 . 2 . . . . 75 LYS HB2 . 16633 1 433 . 1 1 75 75 LYS HB3 H 1 1.470 0.003 . 2 . . . . 75 LYS HB3 . 16633 1 434 . 1 1 75 75 LYS HG2 H 1 1.326 0.002 . 2 . . . . 75 LYS HG2 . 16633 1 435 . 1 1 75 75 LYS HG3 H 1 1.226 0.002 . 2 . . . . 75 LYS HG3 . 16633 1 436 . 1 1 76 76 CYS H H 1 8.987 0.002 . 1 . . . . 76 CYS H . 16633 1 437 . 1 1 76 76 CYS HA H 1 5.035 0.002 . 1 . . . . 76 CYS HA . 16633 1 438 . 1 1 76 76 CYS HB2 H 1 3.186 0.002 . 1 . . . . 76 CYS HB2 . 16633 1 439 . 1 1 76 76 CYS HB3 H 1 2.631 0.005 . 1 . . . . 76 CYS HB3 . 16633 1 440 . 1 1 77 77 SER H H 1 9.447 0.002 . 1 . . . . 77 SER H . 16633 1 441 . 1 1 77 77 SER HA H 1 4.493 0.001 . 1 . . . . 77 SER HA . 16633 1 442 . 1 1 77 77 SER HB2 H 1 3.949 0.004 . 2 . . . . 77 SER HB2 . 16633 1 443 . 1 1 77 77 SER HB3 H 1 3.904 0.004 . 2 . . . . 77 SER HB3 . 16633 1 stop_ save_