data_16150 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16150 _Entry.Title ; NMR assignment of jerdostatin mutant R24K from Trimeresurus jerdonii ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-01-30 _Entry.Accession_date 2009-01-30 _Entry.Last_release_date 2015-07-24 _Entry.Original_release_date 2015-07-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _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 Rodrigo Carbajo . J. . 16150 2 Libia Sanz . . . 16150 3 Silvia Mosulen . . . 16150 4 'Juan Jose' Calvete . . . 16150 5 Antonio Pineda-Lucena . . . 16150 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' . 16150 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID disintegrins . 16150 venom . 16150 viper . 16150 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16150 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 119 16150 '15N chemical shifts' 46 16150 '1H chemical shifts' 272 16150 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 . . 2014-05-16 2009-01-30 update BMRB 'update entry citation' 16150 1 . . 2012-08-07 2009-01-30 original author 'original release' 16150 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16136 'NMR data of wild type jerdostatin' 16150 PDB 2W9U 'BMRB Entry Tracking System' 16150 PDB 2w9o 'Coordinates of wild type jerdostatin' 16150 PDB 2w9v 'Coordinates of jerdostatin with deletion of residues N45G46' 16150 PDB 2w9w 'Coordinates of jerdostatin mutant R24K with deletion of residues N45G46' 16150 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16150 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21656569 _Citation.Full_citation . _Citation.Title ; NMR structure and dynamics of recombinant wild type and mutated jerdostatin, a selective inhibitor of integrin 11. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full Proteins _Citation.Journal_volume 79 _Citation.Journal_issue 8 _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 2530 _Citation.Page_last 2542 _Citation.Year 2011 _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 Carbajo . J. . 16150 1 2 Libia Sanz . . . 16150 1 3 Silvia Mosulen . . . 16150 1 4 Alicia Perez . . . 16150 1 5 Cezary Marcinkiewicz . . . 16150 1 6 Antonio Pineda-Lucena . . . 16150 1 7 Juan Calvete . J. . 16150 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID disintegrins 16150 1 venom 16150 1 viper 16150 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16150 _Assembly.ID 1 _Assembly.Name 'jerdostatin R24K' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'jerdostatin R24K' 1 $jerdostatin_R24K A . yes native no no . . . 16150 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 13 13 SG . . . . . . . . . . 16150 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . 16150 1 3 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . 16150 1 4 disulfide single . 1 . 1 CYS 22 22 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . 16150 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2w9u . . 'solution NMR' . 'Coordinates for this deposition' . 16150 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_jerdostatin_R24K _Entity.Sf_category entity _Entity.Sf_framecode jerdostatin_R24K _Entity.Entry_ID 16150 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name jerdostatin_R24K _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 ; AMDCTTGPCCRQCKLKPAGT TCWKTSVSSHYCTGRSCECP SYPGNG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-3 (AMD) are a cloning artifact' _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 46 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation Arg24Lys _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 yes UNP Q7ZZM2 . "Short disintegrin jerdostatin" . . . . . . . . . . . . . . 16150 1 2 no BMRB 16136 . jerdostatin . . . . . 100.00 46 97.83 100.00 3.60e-23 . . . . 16150 1 3 no BMRB 16151 . jerdostatin_-N45G46 . . . . . 95.65 44 97.73 100.00 1.84e-21 . . . . 16150 1 4 no BMRB 16152 . jerdostatin_R24K_-N45G46 . . . . . 95.65 44 100.00 100.00 8.44e-22 . . . . 16150 1 5 no PDB 2W9O . "Solution Structure Of Jerdostatin From Trimeresurus Jerdonii" . . . . . 100.00 46 97.83 100.00 3.60e-23 . . . . 16150 1 6 no PDB 2W9U . "Solution Structure Of Jerdostatin Mutant R24k From Trimeresurus Jerdonii" . . . . . 100.00 46 100.00 100.00 1.65e-23 . . . . 16150 1 7 no PDB 2W9V . "Solution Structure Of Jerdostatin From Trimeresurus Jerdonii With End C-Terminal Residues N45g46 Deleted" . . . . . 95.65 44 97.73 100.00 1.84e-21 . . . . 16150 1 8 no PDB 2W9W . "Solution Structure Of Jerdostatin Mutant R24k From Trimeresurus Jerdonii With End C-Terminal Residues N45g46 Deleted" . . . . . 95.65 44 100.00 100.00 8.44e-22 . . . . 16150 1 9 no EMBL CAJ34936 . "disintegrin CV-short precursor [Cerastes vipera]" . . . . . 93.48 43 97.67 100.00 1.97e-20 . . . . 16150 1 10 no EMBL CAK12627 . "RTS-containing short disintegrin ML-G3 precursor [Macrovipera lebetina transmediterranea]" . . . . . 93.48 43 97.67 100.00 1.97e-20 . . . . 16150 1 11 no EMBL CAL18287 . "RTS-containing short disintegrin [Echis ocellatus]" . . . . . 93.48 43 97.67 100.00 1.97e-20 . . . . 16150 1 12 no GB AAP20878 . "jerdostatin [Protobothrops jerdonii]" . . . . . 93.48 110 97.67 100.00 1.81e-21 . . . . 16150 1 13 no SP Q3BK17 . "RecName: Full=Disintegrin CV; AltName: Full=Disintegrin CV-short" . . . . . 93.48 43 97.67 100.00 1.97e-20 . . . . 16150 1 14 no SP Q7ZZM2 . "RecName: Full=Disintegrin jerdostatin; Flags: Precursor" . . . . . 93.48 110 97.67 100.00 1.81e-21 . . . . 16150 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Inhibits the adhesion of alpha-1/beta-1-K562 (ITGA1/ITGB1) cells to collagen IV. Does not show inhibitory activity toward other integrins, including alpha-IIb/beta-3 (ITGA2B/ITGB3), alpha-v/beta-3 (ITGAV/ITGB3), alpha-2/beta-1 (ITGA2/ITGB1), alpha-5/beta-1 (ITGA5/ITGB1), alpha-4/beta-1 (ITGA4/ITGB1), alpha-6/beta-1 (ITGA6/ITGB1), and alpha-9/beta-1 (ITGA9/ITGB1). ; 16150 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 . 16150 1 2 . MET . 16150 1 3 . ASP . 16150 1 4 . CYS . 16150 1 5 . THR . 16150 1 6 . THR . 16150 1 7 . GLY . 16150 1 8 . PRO . 16150 1 9 . CYS . 16150 1 10 . CYS . 16150 1 11 . ARG . 16150 1 12 . GLN . 16150 1 13 . CYS . 16150 1 14 . LYS . 16150 1 15 . LEU . 16150 1 16 . LYS . 16150 1 17 . PRO . 16150 1 18 . ALA . 16150 1 19 . GLY . 16150 1 20 . THR . 16150 1 21 . THR . 16150 1 22 . CYS . 16150 1 23 . TRP . 16150 1 24 . LYS . 16150 1 25 . THR . 16150 1 26 . SER . 16150 1 27 . VAL . 16150 1 28 . SER . 16150 1 29 . SER . 16150 1 30 . HIS . 16150 1 31 . TYR . 16150 1 32 . CYS . 16150 1 33 . THR . 16150 1 34 . GLY . 16150 1 35 . ARG . 16150 1 36 . SER . 16150 1 37 . CYS . 16150 1 38 . GLU . 16150 1 39 . CYS . 16150 1 40 . PRO . 16150 1 41 . SER . 16150 1 42 . TYR . 16150 1 43 . PRO . 16150 1 44 . GLY . 16150 1 45 . ASN . 16150 1 46 . GLY . 16150 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 16150 1 . MET 2 2 16150 1 . ASP 3 3 16150 1 . CYS 4 4 16150 1 . THR 5 5 16150 1 . THR 6 6 16150 1 . GLY 7 7 16150 1 . PRO 8 8 16150 1 . CYS 9 9 16150 1 . CYS 10 10 16150 1 . ARG 11 11 16150 1 . GLN 12 12 16150 1 . CYS 13 13 16150 1 . LYS 14 14 16150 1 . LEU 15 15 16150 1 . LYS 16 16 16150 1 . PRO 17 17 16150 1 . ALA 18 18 16150 1 . GLY 19 19 16150 1 . THR 20 20 16150 1 . THR 21 21 16150 1 . CYS 22 22 16150 1 . TRP 23 23 16150 1 . LYS 24 24 16150 1 . THR 25 25 16150 1 . SER 26 26 16150 1 . VAL 27 27 16150 1 . SER 28 28 16150 1 . SER 29 29 16150 1 . HIS 30 30 16150 1 . TYR 31 31 16150 1 . CYS 32 32 16150 1 . THR 33 33 16150 1 . GLY 34 34 16150 1 . ARG 35 35 16150 1 . SER 36 36 16150 1 . CYS 37 37 16150 1 . GLU 38 38 16150 1 . CYS 39 39 16150 1 . PRO 40 40 16150 1 . SER 41 41 16150 1 . TYR 42 42 16150 1 . PRO 43 43 16150 1 . GLY 44 44 16150 1 . ASN 45 45 16150 1 . GLY 46 46 16150 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 16150 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $jerdostatin_R24K . 135726 organism . 'Trimeresurus jerdonii' snake . . Eukaryota Metazoa Trimeresurus jerdonii . . . . . . . . . . . . . 16150 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 16150 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $jerdostatin_R24K . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET-32a . . . 16150 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16150 _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 'jerdostatin R24K' '[U-100% 15N]' . . 1 $jerdostatin_R24K . . 0.5 . . mM . . . . 16150 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16150 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16150 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 16150 _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 16150 1 pH 4.5 . pH 16150 1 pressure 1.0 . atm 16150 1 temperature 300 . K 16150 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16150 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16150 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16150 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16150 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16150 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16150 2 processing 16150 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16150 _Software.ID 3 _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' . . 16150 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16150 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16150 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16150 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 16150 _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 . 600 . . . 16150 1 2 spectrometer_2 Bruker Avance . 700 . . . 16150 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 16150 _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 . . . . . . . . . . . . . . . . . . . . . 16150 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16150 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16150 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16150 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 16150 _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 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 16150 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16150 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16150 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 16150 _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' . . . 16150 1 2 '2D 1H-13C HSQC' . . . 16150 1 3 '2D 1H-1H NOESY' . . . 16150 1 4 '2D 1H-1H TOCSY' . . . 16150 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 4.07 0.01 . 1 . . . . 1 ALA HA . 16150 1 2 . 1 1 1 1 ALA HB1 H 1 1.51 0.01 . 1 . . . . 1 ALA HB1 . 16150 1 3 . 1 1 1 1 ALA HB2 H 1 1.51 0.01 . 1 . . . . 1 ALA HB2 . 16150 1 4 . 1 1 1 1 ALA HB3 H 1 1.51 0.01 . 1 . . . . 1 ALA HB3 . 16150 1 5 . 1 1 1 1 ALA CA C 13 51.6 0.1 . 1 . . . . 1 ALA CA . 16150 1 6 . 1 1 1 1 ALA CB C 13 19.2 0.1 . 1 . . . . 1 ALA CB . 16150 1 7 . 1 1 2 2 MET H H 1 8.66 0.01 . 1 . . . . 2 MET H . 16150 1 8 . 1 1 2 2 MET HA H 1 4.47 0.01 . 1 . . . . 2 MET HA . 16150 1 9 . 1 1 2 2 MET HB2 H 1 1.98 0.01 . 2 . . . . 2 MET HB2 . 16150 1 10 . 1 1 2 2 MET HB3 H 1 2.08 0.01 . 2 . . . . 2 MET HB3 . 16150 1 11 . 1 1 2 2 MET HE1 H 1 2.07 0.01 . 1 . . . . 2 MET HE1 . 16150 1 12 . 1 1 2 2 MET HE2 H 1 2.07 0.01 . 1 . . . . 2 MET HE2 . 16150 1 13 . 1 1 2 2 MET HE3 H 1 2.07 0.01 . 1 . . . . 2 MET HE3 . 16150 1 14 . 1 1 2 2 MET HG2 H 1 2.55 0.01 . 1 . . . . 2 MET HG2 . 16150 1 15 . 1 1 2 2 MET HG3 H 1 2.55 0.01 . 1 . . . . 2 MET HG3 . 16150 1 16 . 1 1 2 2 MET CA C 13 55.4 0.1 . 1 . . . . 2 MET CA . 16150 1 17 . 1 1 2 2 MET CB C 13 32.9 0.1 . 1 . . . . 2 MET CB . 16150 1 18 . 1 1 2 2 MET CE C 13 16.9 0.1 . 1 . . . . 2 MET CE . 16150 1 19 . 1 1 2 2 MET CG C 13 31.9 0.1 . 1 . . . . 2 MET CG . 16150 1 20 . 1 1 2 2 MET N N 15 119.9 0.1 . 1 . . . . 2 MET N . 16150 1 21 . 1 1 3 3 ASP H H 1 8.53 0.01 . 1 . . . . 3 ASP H . 16150 1 22 . 1 1 3 3 ASP HA H 1 4.61 0.01 . 1 . . . . 3 ASP HA . 16150 1 23 . 1 1 3 3 ASP HB2 H 1 2.62 0.01 . 2 . . . . 3 ASP HB2 . 16150 1 24 . 1 1 3 3 ASP HB3 H 1 2.72 0.01 . 2 . . . . 3 ASP HB3 . 16150 1 25 . 1 1 3 3 ASP CA C 13 54.0 0.1 . 1 . . . . 3 ASP CA . 16150 1 26 . 1 1 3 3 ASP CB C 13 40.6 0.1 . 1 . . . . 3 ASP CB . 16150 1 27 . 1 1 3 3 ASP N N 15 122.3 0.1 . 1 . . . . 3 ASP N . 16150 1 28 . 1 1 4 4 CYS H H 1 8.18 0.01 . 1 . . . . 4 CYS H . 16150 1 29 . 1 1 4 4 CYS HA H 1 4.79 0.01 . 1 . . . . 4 CYS HA . 16150 1 30 . 1 1 4 4 CYS HB2 H 1 3.23 0.01 . 1 . . . . 4 CYS HB2 . 16150 1 31 . 1 1 4 4 CYS CA C 13 55.8 0.1 . 1 . . . . 4 CYS CA . 16150 1 32 . 1 1 4 4 CYS CB C 13 44.2 0.1 . 1 . . . . 4 CYS CB . 16150 1 33 . 1 1 4 4 CYS N N 15 118.8 0.1 . 1 . . . . 4 CYS N . 16150 1 34 . 1 1 5 5 THR H H 1 8.38 0.01 . 1 . . . . 5 THR H . 16150 1 35 . 1 1 5 5 THR HA H 1 4.26 0.01 . 1 . . . . 5 THR HA . 16150 1 36 . 1 1 5 5 THR HB H 1 4.03 0.01 . 1 . . . . 5 THR HB . 16150 1 37 . 1 1 5 5 THR HG21 H 1 1.21 0.01 . 1 . . . . 5 THR HG21 . 16150 1 38 . 1 1 5 5 THR HG22 H 1 1.21 0.01 . 1 . . . . 5 THR HG22 . 16150 1 39 . 1 1 5 5 THR HG23 H 1 1.21 0.01 . 1 . . . . 5 THR HG23 . 16150 1 40 . 1 1 5 5 THR CA C 13 62.5 0.1 . 1 . . . . 5 THR CA . 16150 1 41 . 1 1 5 5 THR CB C 13 69.1 0.1 . 1 . . . . 5 THR CB . 16150 1 42 . 1 1 5 5 THR CG2 C 13 22.0 0.1 . 1 . . . . 5 THR CG2 . 16150 1 43 . 1 1 5 5 THR N N 15 119.8 0.1 . 1 . . . . 5 THR N . 16150 1 44 . 1 1 6 6 THR H H 1 8.23 0.01 . 1 . . . . 6 THR H . 16150 1 45 . 1 1 6 6 THR HA H 1 4.59 0.01 . 1 . . . . 6 THR HA . 16150 1 46 . 1 1 6 6 THR HB H 1 4.16 0.01 . 1 . . . . 6 THR HB . 16150 1 47 . 1 1 6 6 THR HG21 H 1 1.15 0.01 . 1 . . . . 6 THR HG21 . 16150 1 48 . 1 1 6 6 THR HG22 H 1 1.15 0.01 . 1 . . . . 6 THR HG22 . 16150 1 49 . 1 1 6 6 THR HG23 H 1 1.15 0.01 . 1 . . . . 6 THR HG23 . 16150 1 50 . 1 1 6 6 THR CA C 13 64.7 0.1 . 1 . . . . 6 THR CA . 16150 1 51 . 1 1 6 6 THR CB C 13 70.8 0.1 . 1 . . . . 6 THR CB . 16150 1 52 . 1 1 6 6 THR CG2 C 13 21.0 0.1 . 1 . . . . 6 THR CG2 . 16150 1 53 . 1 1 6 6 THR N N 15 116.4 0.1 . 1 . . . . 6 THR N . 16150 1 54 . 1 1 7 7 GLY H H 1 8.24 0.01 . 1 . . . . 7 GLY H . 16150 1 55 . 1 1 7 7 GLY HA2 H 1 4.08 0.01 . 2 . . . . 7 GLY HA2 . 16150 1 56 . 1 1 7 7 GLY HA3 H 1 4.19 0.01 . 2 . . . . 7 GLY HA3 . 16150 1 57 . 1 1 7 7 GLY CA C 13 45.5 0.1 . 1 . . . . 7 GLY CA . 16150 1 58 . 1 1 7 7 GLY N N 15 108.9 0.1 . 1 . . . . 7 GLY N . 16150 1 59 . 1 1 8 8 PRO HA H 1 4.59 0.01 . 1 . . . . 8 PRO HA . 16150 1 60 . 1 1 8 8 PRO HB2 H 1 1.92 0.01 . 2 . . . . 8 PRO HB2 . 16150 1 61 . 1 1 8 8 PRO HB3 H 1 2.56 0.01 . 2 . . . . 8 PRO HB3 . 16150 1 62 . 1 1 8 8 PRO HD2 H 1 3.67 0.01 . 2 . . . . 8 PRO HD2 . 16150 1 63 . 1 1 8 8 PRO HD3 H 1 3.79 0.01 . 2 . . . . 8 PRO HD3 . 16150 1 64 . 1 1 8 8 PRO HG2 H 1 2.00 0.01 . 2 . . . . 8 PRO HG2 . 16150 1 65 . 1 1 8 8 PRO HG3 H 1 2.14 0.01 . 2 . . . . 8 PRO HG3 . 16150 1 66 . 1 1 8 8 PRO CA C 13 60.4 0.1 . 1 . . . . 8 PRO CA . 16150 1 67 . 1 1 8 8 PRO CB C 13 33.2 0.1 . 1 . . . . 8 PRO CB . 16150 1 68 . 1 1 8 8 PRO CD C 13 49.7 0.1 . 1 . . . . 8 PRO CD . 16150 1 69 . 1 1 8 8 PRO CG C 13 28.1 0.1 . 1 . . . . 8 PRO CG . 16150 1 70 . 1 1 9 9 CYS H H 1 8.63 0.01 . 1 . . . . 9 CYS H . 16150 1 71 . 1 1 9 9 CYS HA H 1 4.81 0.01 . 1 . . . . 9 CYS HA . 16150 1 72 . 1 1 9 9 CYS HB2 H 1 2.52 0.01 . 2 . . . . 9 CYS HB2 . 16150 1 73 . 1 1 9 9 CYS HB3 H 1 3.84 0.01 . 2 . . . . 9 CYS HB3 . 16150 1 74 . 1 1 9 9 CYS CA C 13 56.1 0.1 . 1 . . . . 9 CYS CA . 16150 1 75 . 1 1 9 9 CYS CB C 13 40.8 0.1 . 1 . . . . 9 CYS CB . 16150 1 76 . 1 1 9 9 CYS N N 15 112.8 0.1 . 1 . . . . 9 CYS N . 16150 1 77 . 1 1 10 10 CYS H H 1 8.26 0.01 . 1 . . . . 10 CYS H . 16150 1 78 . 1 1 10 10 CYS HA H 1 5.09 0.01 . 1 . . . . 10 CYS HA . 16150 1 79 . 1 1 10 10 CYS HB2 H 1 2.46 0.01 . 2 . . . . 10 CYS HB2 . 16150 1 80 . 1 1 10 10 CYS HB3 H 1 3.41 0.01 . 2 . . . . 10 CYS HB3 . 16150 1 81 . 1 1 10 10 CYS CA C 13 54.4 0.1 . 1 . . . . 10 CYS CA . 16150 1 82 . 1 1 10 10 CYS CB C 13 48.6 0.1 . 1 . . . . 10 CYS CB . 16150 1 83 . 1 1 10 10 CYS N N 15 118.3 0.1 . 1 . . . . 10 CYS N . 16150 1 84 . 1 1 11 11 ARG H H 1 8.95 0.01 . 1 . . . . 11 ARG H . 16150 1 85 . 1 1 11 11 ARG HA H 1 4.53 0.01 . 1 . . . . 11 ARG HA . 16150 1 86 . 1 1 11 11 ARG HB2 H 1 1.60 0.01 . 2 . . . . 11 ARG HB2 . 16150 1 87 . 1 1 11 11 ARG HB3 H 1 1.73 0.01 . 2 . . . . 11 ARG HB3 . 16150 1 88 . 1 1 11 11 ARG HD2 H 1 3.20 0.01 . 1 . . . . 11 ARG HD2 . 16150 1 89 . 1 1 11 11 ARG HD3 H 1 3.20 0.01 . 1 . . . . 11 ARG HD3 . 16150 1 90 . 1 1 11 11 ARG HE H 1 7.30 0.01 . 1 . . . . 11 ARG HE . 16150 1 91 . 1 1 11 11 ARG HG2 H 1 1.41 0.01 . 2 . . . . 11 ARG HG2 . 16150 1 92 . 1 1 11 11 ARG HG3 H 1 1.65 0.01 . 2 . . . . 11 ARG HG3 . 16150 1 93 . 1 1 11 11 ARG CA C 13 55.6 0.1 . 1 . . . . 11 ARG CA . 16150 1 94 . 1 1 11 11 ARG CB C 13 32.0 0.1 . 1 . . . . 11 ARG CB . 16150 1 95 . 1 1 11 11 ARG CD C 13 43.2 0.1 . 1 . . . . 11 ARG CD . 16150 1 96 . 1 1 11 11 ARG CG C 13 27.2 0.1 . 1 . . . . 11 ARG CG . 16150 1 97 . 1 1 11 11 ARG N N 15 122.0 0.1 . 1 . . . . 11 ARG N . 16150 1 98 . 1 1 11 11 ARG NE N 15 109.4 0.1 . 1 . . . . 11 ARG NE . 16150 1 99 . 1 1 12 12 GLN H H 1 9.62 0.01 . 1 . . . . 12 GLN H . 16150 1 100 . 1 1 12 12 GLN HA H 1 3.85 0.01 . 1 . . . . 12 GLN HA . 16150 1 101 . 1 1 12 12 GLN HB2 H 1 2.07 0.01 . 2 . . . . 12 GLN HB2 . 16150 1 102 . 1 1 12 12 GLN HB3 H 1 2.21 0.01 . 2 . . . . 12 GLN HB3 . 16150 1 103 . 1 1 12 12 GLN HE21 H 1 6.84 0.01 . 2 . . . . 12 GLN HE21 . 16150 1 104 . 1 1 12 12 GLN HE22 H 1 7.51 0.01 . 2 . . . . 12 GLN HE22 . 16150 1 105 . 1 1 12 12 GLN HG2 H 1 2.28 0.01 . 2 . . . . 12 GLN HG2 . 16150 1 106 . 1 1 12 12 GLN HG3 H 1 2.36 0.01 . 2 . . . . 12 GLN HG3 . 16150 1 107 . 1 1 12 12 GLN CA C 13 57.6 0.1 . 1 . . . . 12 GLN CA . 16150 1 108 . 1 1 12 12 GLN CB C 13 26.5 0.1 . 1 . . . . 12 GLN CB . 16150 1 109 . 1 1 12 12 GLN CG C 13 34.4 0.1 . 1 . . . . 12 GLN CG . 16150 1 110 . 1 1 12 12 GLN N N 15 126.9 0.1 . 1 . . . . 12 GLN N . 16150 1 111 . 1 1 12 12 GLN NE2 N 15 112.1 0.1 . 1 . . . . 12 GLN NE2 . 16150 1 112 . 1 1 13 13 CYS H H 1 8.73 0.01 . 1 . . . . 13 CYS H . 16150 1 113 . 1 1 13 13 CYS HA H 1 3.53 0.01 . 1 . . . . 13 CYS HA . 16150 1 114 . 1 1 13 13 CYS HB2 H 1 3.28 0.01 . 2 . . . . 13 CYS HB2 . 16150 1 115 . 1 1 13 13 CYS HB3 H 1 3.35 0.01 . 2 . . . . 13 CYS HB3 . 16150 1 116 . 1 1 13 13 CYS N N 15 108.3 0.1 . 1 . . . . 13 CYS N . 16150 1 117 . 1 1 14 14 LYS H H 1 7.98 0.01 . 1 . . . . 14 LYS H . 16150 1 118 . 1 1 14 14 LYS HA H 1 4.58 0.01 . 1 . . . . 14 LYS HA . 16150 1 119 . 1 1 14 14 LYS HB2 H 1 1.82 0.01 . 1 . . . . 14 LYS HB2 . 16150 1 120 . 1 1 14 14 LYS HB3 H 1 1.82 0.01 . 1 . . . . 14 LYS HB3 . 16150 1 121 . 1 1 14 14 LYS HD2 H 1 1.67 0.01 . 1 . . . . 14 LYS HD2 . 16150 1 122 . 1 1 14 14 LYS HD3 H 1 1.67 0.01 . 1 . . . . 14 LYS HD3 . 16150 1 123 . 1 1 14 14 LYS HE2 H 1 2.99 0.01 . 1 . . . . 14 LYS HE2 . 16150 1 124 . 1 1 14 14 LYS HE3 H 1 2.99 0.01 . 1 . . . . 14 LYS HE3 . 16150 1 125 . 1 1 14 14 LYS HG2 H 1 1.40 0.01 . 2 . . . . 14 LYS HG2 . 16150 1 126 . 1 1 14 14 LYS HG3 H 1 1.46 0.01 . 2 . . . . 14 LYS HG3 . 16150 1 127 . 1 1 14 14 LYS CA C 13 54.7 0.1 . 1 . . . . 14 LYS CA . 16150 1 128 . 1 1 14 14 LYS CB C 13 33.8 0.1 . 1 . . . . 14 LYS CB . 16150 1 129 . 1 1 14 14 LYS CD C 13 28.7 0.1 . 1 . . . . 14 LYS CD . 16150 1 130 . 1 1 14 14 LYS CE C 13 42.0 0.1 . 1 . . . . 14 LYS CE . 16150 1 131 . 1 1 14 14 LYS CG C 13 24.7 0.1 . 1 . . . . 14 LYS CG . 16150 1 132 . 1 1 14 14 LYS N N 15 121.0 0.1 . 1 . . . . 14 LYS N . 16150 1 133 . 1 1 15 15 LEU H H 1 8.56 0.01 . 1 . . . . 15 LEU H . 16150 1 134 . 1 1 15 15 LEU HA H 1 4.21 0.01 . 1 . . . . 15 LEU HA . 16150 1 135 . 1 1 15 15 LEU HB2 H 1 1.10 0.01 . 2 . . . . 15 LEU HB2 . 16150 1 136 . 1 1 15 15 LEU HB3 H 1 1.55 0.01 . 2 . . . . 15 LEU HB3 . 16150 1 137 . 1 1 15 15 LEU HD11 H 1 0.51 0.01 . 2 . . . . 15 LEU HD11 . 16150 1 138 . 1 1 15 15 LEU HD12 H 1 0.51 0.01 . 2 . . . . 15 LEU HD12 . 16150 1 139 . 1 1 15 15 LEU HD13 H 1 0.51 0.01 . 2 . . . . 15 LEU HD13 . 16150 1 140 . 1 1 15 15 LEU HD21 H 1 0.81 0.01 . 2 . . . . 15 LEU HD21 . 16150 1 141 . 1 1 15 15 LEU HD22 H 1 0.81 0.01 . 2 . . . . 15 LEU HD22 . 16150 1 142 . 1 1 15 15 LEU HD23 H 1 0.81 0.01 . 2 . . . . 15 LEU HD23 . 16150 1 143 . 1 1 15 15 LEU HG H 1 1.56 0.01 . 1 . . . . 15 LEU HG . 16150 1 144 . 1 1 15 15 LEU CA C 13 56.1 0.1 . 1 . . . . 15 LEU CA . 16150 1 145 . 1 1 15 15 LEU CB C 13 42.4 0.1 . 1 . . . . 15 LEU CB . 16150 1 146 . 1 1 15 15 LEU CD1 C 13 24.5 0.1 . 2 . . . . 15 LEU CD1 . 16150 1 147 . 1 1 15 15 LEU CD2 C 13 25.2 0.1 . 2 . . . . 15 LEU CD2 . 16150 1 148 . 1 1 15 15 LEU CG C 13 27.1 0.1 . 1 . . . . 15 LEU CG . 16150 1 149 . 1 1 15 15 LEU N N 15 125.4 0.1 . 1 . . . . 15 LEU N . 16150 1 150 . 1 1 16 16 LYS H H 1 8.66 0.01 . 1 . . . . 16 LYS H . 16150 1 151 . 1 1 16 16 LYS HA H 1 4.44 0.01 . 1 . . . . 16 LYS HA . 16150 1 152 . 1 1 16 16 LYS HB2 H 1 1.68 0.01 . 2 . . . . 16 LYS HB2 . 16150 1 153 . 1 1 16 16 LYS HB3 H 1 1.76 0.01 . 2 . . . . 16 LYS HB3 . 16150 1 154 . 1 1 16 16 LYS HD2 H 1 1.69 0.01 . 2 . . . . 16 LYS HD2 . 16150 1 155 . 1 1 16 16 LYS HD3 H 1 1.83 0.01 . 2 . . . . 16 LYS HD3 . 16150 1 156 . 1 1 16 16 LYS HE2 H 1 2.69 0.01 . 2 . . . . 16 LYS HE2 . 16150 1 157 . 1 1 16 16 LYS HE3 H 1 2.83 0.01 . 2 . . . . 16 LYS HE3 . 16150 1 158 . 1 1 16 16 LYS HG2 H 1 1.03 0.01 . 2 . . . . 16 LYS HG2 . 16150 1 159 . 1 1 16 16 LYS HG3 H 1 1.38 0.01 . 2 . . . . 16 LYS HG3 . 16150 1 160 . 1 1 16 16 LYS CA C 13 55.0 0.1 . 1 . . . . 16 LYS CA . 16150 1 161 . 1 1 16 16 LYS CB C 13 31.5 0.1 . 1 . . . . 16 LYS CB . 16150 1 162 . 1 1 16 16 LYS CD C 13 30.4 0.1 . 1 . . . . 16 LYS CD . 16150 1 163 . 1 1 16 16 LYS CE C 13 42.2 0.1 . 1 . . . . 16 LYS CE . 16150 1 164 . 1 1 16 16 LYS CG C 13 26.7 0.1 . 1 . . . . 16 LYS CG . 16150 1 165 . 1 1 16 16 LYS N N 15 123.8 0.1 . 1 . . . . 16 LYS N . 16150 1 166 . 1 1 17 17 PRO HA H 1 4.38 0.01 . 1 . . . . 17 PRO HA . 16150 1 167 . 1 1 17 17 PRO HB2 H 1 1.77 0.01 . 2 . . . . 17 PRO HB2 . 16150 1 168 . 1 1 17 17 PRO HB3 H 1 2.33 0.01 . 2 . . . . 17 PRO HB3 . 16150 1 169 . 1 1 17 17 PRO HD2 H 1 3.51 0.01 . 2 . . . . 17 PRO HD2 . 16150 1 170 . 1 1 17 17 PRO HD3 H 1 3.77 0.01 . 2 . . . . 17 PRO HD3 . 16150 1 171 . 1 1 17 17 PRO HG2 H 1 1.92 0.01 . 2 . . . . 17 PRO HG2 . 16150 1 172 . 1 1 17 17 PRO HG3 H 1 2.01 0.01 . 2 . . . . 17 PRO HG3 . 16150 1 173 . 1 1 17 17 PRO CA C 13 62.4 0.1 . 1 . . . . 17 PRO CA . 16150 1 174 . 1 1 17 17 PRO CB C 13 32.8 0.1 . 1 . . . . 17 PRO CB . 16150 1 175 . 1 1 17 17 PRO CD C 13 50.4 0.1 . 1 . . . . 17 PRO CD . 16150 1 176 . 1 1 17 17 PRO CG C 13 27.4 0.1 . 1 . . . . 17 PRO CG . 16150 1 177 . 1 1 18 18 ALA H H 1 8.86 0.01 . 1 . . . . 18 ALA H . 16150 1 178 . 1 1 18 18 ALA HA H 1 3.85 0.01 . 1 . . . . 18 ALA HA . 16150 1 179 . 1 1 18 18 ALA HB1 H 1 1.26 0.01 . 1 . . . . 18 ALA HB1 . 16150 1 180 . 1 1 18 18 ALA HB2 H 1 1.26 0.01 . 1 . . . . 18 ALA HB2 . 16150 1 181 . 1 1 18 18 ALA HB3 H 1 1.26 0.01 . 1 . . . . 18 ALA HB3 . 16150 1 182 . 1 1 18 18 ALA CA C 13 52.8 0.1 . 1 . . . . 18 ALA CA . 16150 1 183 . 1 1 18 18 ALA CB C 13 18.0 0.1 . 1 . . . . 18 ALA CB . 16150 1 184 . 1 1 18 18 ALA N N 15 125.1 0.1 . 1 . . . . 18 ALA N . 16150 1 185 . 1 1 19 19 GLY H H 1 8.40 0.01 . 1 . . . . 19 GLY H . 16150 1 186 . 1 1 19 19 GLY HA2 H 1 3.42 0.01 . 2 . . . . 19 GLY HA2 . 16150 1 187 . 1 1 19 19 GLY HA3 H 1 4.30 0.01 . 2 . . . . 19 GLY HA3 . 16150 1 188 . 1 1 19 19 GLY CA C 13 45.0 0.1 . 1 . . . . 19 GLY CA . 16150 1 189 . 1 1 19 19 GLY N N 15 109.4 0.1 . 1 . . . . 19 GLY N . 16150 1 190 . 1 1 20 20 THR H H 1 7.50 0.01 . 1 . . . . 20 THR H . 16150 1 191 . 1 1 20 20 THR HA H 1 4.18 0.01 . 1 . . . . 20 THR HA . 16150 1 192 . 1 1 20 20 THR HB H 1 3.72 0.01 . 1 . . . . 20 THR HB . 16150 1 193 . 1 1 20 20 THR HG21 H 1 1.32 0.01 . 1 . . . . 20 THR HG21 . 16150 1 194 . 1 1 20 20 THR HG22 H 1 1.32 0.01 . 1 . . . . 20 THR HG22 . 16150 1 195 . 1 1 20 20 THR HG23 H 1 1.32 0.01 . 1 . . . . 20 THR HG23 . 16150 1 196 . 1 1 20 20 THR CA C 13 63.7 0.1 . 1 . . . . 20 THR CA . 16150 1 197 . 1 1 20 20 THR CB C 13 69.8 0.1 . 1 . . . . 20 THR CB . 16150 1 198 . 1 1 20 20 THR CG2 C 13 21.7 0.1 . 1 . . . . 20 THR CG2 . 16150 1 199 . 1 1 20 20 THR N N 15 116.9 0.1 . 1 . . . . 20 THR N . 16150 1 200 . 1 1 21 21 THR H H 1 9.16 0.01 . 1 . . . . 21 THR H . 16150 1 201 . 1 1 21 21 THR HA H 1 4.31 0.01 . 1 . . . . 21 THR HA . 16150 1 202 . 1 1 21 21 THR HB H 1 4.09 0.01 . 1 . . . . 21 THR HB . 16150 1 203 . 1 1 21 21 THR HG21 H 1 1.15 0.01 . 1 . . . . 21 THR HG21 . 16150 1 204 . 1 1 21 21 THR HG22 H 1 1.15 0.01 . 1 . . . . 21 THR HG22 . 16150 1 205 . 1 1 21 21 THR HG23 H 1 1.15 0.01 . 1 . . . . 21 THR HG23 . 16150 1 206 . 1 1 21 21 THR CA C 13 64.8 0.1 . 1 . . . . 21 THR CA . 16150 1 207 . 1 1 21 21 THR CB C 13 68.9 0.1 . 1 . . . . 21 THR CB . 16150 1 208 . 1 1 21 21 THR CG2 C 13 22.2 0.1 . 1 . . . . 21 THR CG2 . 16150 1 209 . 1 1 21 21 THR N N 15 125.3 0.1 . 1 . . . . 21 THR N . 16150 1 210 . 1 1 22 22 CYS H H 1 9.03 0.01 . 1 . . . . 22 CYS H . 16150 1 211 . 1 1 22 22 CYS HA H 1 4.94 0.01 . 1 . . . . 22 CYS HA . 16150 1 212 . 1 1 22 22 CYS HB2 H 1 2.88 0.01 . 2 . . . . 22 CYS HB2 . 16150 1 213 . 1 1 22 22 CYS HB3 H 1 3.05 0.01 . 2 . . . . 22 CYS HB3 . 16150 1 214 . 1 1 22 22 CYS CA C 13 54.8 0.1 . 1 . . . . 22 CYS CA . 16150 1 215 . 1 1 22 22 CYS CB C 13 43.9 0.1 . 1 . . . . 22 CYS CB . 16150 1 216 . 1 1 22 22 CYS N N 15 121.1 0.1 . 1 . . . . 22 CYS N . 16150 1 217 . 1 1 23 23 TRP H H 1 7.90 0.01 . 1 . . . . 23 TRP H . 16150 1 218 . 1 1 23 23 TRP HA H 1 4.66 0.01 . 1 . . . . 23 TRP HA . 16150 1 219 . 1 1 23 23 TRP HB2 H 1 2.72 0.01 . 2 . . . . 23 TRP HB2 . 16150 1 220 . 1 1 23 23 TRP HB3 H 1 3.30 0.01 . 2 . . . . 23 TRP HB3 . 16150 1 221 . 1 1 23 23 TRP HD1 H 1 6.90 0.01 . 1 . . . . 23 TRP HD1 . 16150 1 222 . 1 1 23 23 TRP HE1 H 1 10.00 0.01 . 1 . . . . 23 TRP HE1 . 16150 1 223 . 1 1 23 23 TRP HE3 H 1 7.07 0.01 . 1 . . . . 23 TRP HE3 . 16150 1 224 . 1 1 23 23 TRP HH2 H 1 7.09 0.01 . 1 . . . . 23 TRP HH2 . 16150 1 225 . 1 1 23 23 TRP HZ2 H 1 7.36 0.01 . 1 . . . . 23 TRP HZ2 . 16150 1 226 . 1 1 23 23 TRP HZ3 H 1 6.81 0.01 . 1 . . . . 23 TRP HZ3 . 16150 1 227 . 1 1 23 23 TRP CA C 13 57.5 0.1 . 1 . . . . 23 TRP CA . 16150 1 228 . 1 1 23 23 TRP CB C 13 31.4 0.1 . 1 . . . . 23 TRP CB . 16150 1 229 . 1 1 23 23 TRP N N 15 123.2 0.1 . 1 . . . . 23 TRP N . 16150 1 230 . 1 1 23 23 TRP NE1 N 15 129.3 0.1 . 1 . . . . 23 TRP NE1 . 16150 1 231 . 1 1 24 24 LYS H H 1 8.11 0.01 . 1 . . . . 24 LYS H . 16150 1 232 . 1 1 24 24 LYS HA H 1 4.64 0.01 . 1 . . . . 24 LYS HA . 16150 1 233 . 1 1 24 24 LYS HB2 H 1 1.52 0.01 . 2 . . . . 24 LYS HB2 . 16150 1 234 . 1 1 24 24 LYS HB3 H 1 1.63 0.01 . 2 . . . . 24 LYS HB3 . 16150 1 235 . 1 1 24 24 LYS HD2 H 1 1.50 0.01 . 2 . . . . 24 LYS HD2 . 16150 1 236 . 1 1 24 24 LYS HD3 H 1 1.58 0.01 . 2 . . . . 24 LYS HD3 . 16150 1 237 . 1 1 24 24 LYS HE2 H 1 2.85 0.01 . 1 . . . . 24 LYS HE2 . 16150 1 238 . 1 1 24 24 LYS HE3 H 1 2.85 0.01 . 1 . . . . 24 LYS HE3 . 16150 1 239 . 1 1 24 24 LYS HG2 H 1 1.17 0.01 . 2 . . . . 24 LYS HG2 . 16150 1 240 . 1 1 24 24 LYS HG3 H 1 1.25 0.01 . 2 . . . . 24 LYS HG3 . 16150 1 241 . 1 1 24 24 LYS CB C 13 34.6 0.1 . 1 . . . . 24 LYS CB . 16150 1 242 . 1 1 24 24 LYS CD C 13 29.1 0.1 . 1 . . . . 24 LYS CD . 16150 1 243 . 1 1 24 24 LYS CE C 13 41.8 0.1 . 1 . . . . 24 LYS CE . 16150 1 244 . 1 1 24 24 LYS CG C 13 24.4 0.1 . 1 . . . . 24 LYS CG . 16150 1 245 . 1 1 24 24 LYS N N 15 126.7 0.1 . 1 . . . . 24 LYS N . 16150 1 246 . 1 1 25 25 THR H H 1 8.29 0.01 . 1 . . . . 25 THR H . 16150 1 247 . 1 1 25 25 THR HA H 1 4.47 0.01 . 1 . . . . 25 THR HA . 16150 1 248 . 1 1 25 25 THR HB H 1 4.48 0.01 . 1 . . . . 25 THR HB . 16150 1 249 . 1 1 25 25 THR HG21 H 1 0.84 0.01 . 1 . . . . 25 THR HG21 . 16150 1 250 . 1 1 25 25 THR HG22 H 1 0.84 0.01 . 1 . . . . 25 THR HG22 . 16150 1 251 . 1 1 25 25 THR HG23 H 1 0.84 0.01 . 1 . . . . 25 THR HG23 . 16150 1 252 . 1 1 25 25 THR CA C 13 59.7 0.1 . 1 . . . . 25 THR CA . 16150 1 253 . 1 1 25 25 THR CB C 13 71.4 0.1 . 1 . . . . 25 THR CB . 16150 1 254 . 1 1 25 25 THR CG2 C 13 21.3 0.1 . 1 . . . . 25 THR CG2 . 16150 1 255 . 1 1 25 25 THR N N 15 115.5 0.1 . 1 . . . . 25 THR N . 16150 1 256 . 1 1 26 26 SER H H 1 8.57 0.01 . 1 . . . . 26 SER H . 16150 1 257 . 1 1 26 26 SER HA H 1 4.17 0.01 . 1 . . . . 26 SER HA . 16150 1 258 . 1 1 26 26 SER HB2 H 1 3.90 0.01 . 2 . . . . 26 SER HB2 . 16150 1 259 . 1 1 26 26 SER HB3 H 1 3.93 0.01 . 2 . . . . 26 SER HB3 . 16150 1 260 . 1 1 26 26 SER CA C 13 60.4 0.1 . 1 . . . . 26 SER CA . 16150 1 261 . 1 1 26 26 SER CB C 13 62.8 0.1 . 1 . . . . 26 SER CB . 16150 1 262 . 1 1 26 26 SER N N 15 114.3 0.1 . 1 . . . . 26 SER N . 16150 1 263 . 1 1 27 27 VAL H H 1 7.67 0.01 . 1 . . . . 27 VAL H . 16150 1 264 . 1 1 27 27 VAL HA H 1 4.29 0.01 . 1 . . . . 27 VAL HA . 16150 1 265 . 1 1 27 27 VAL HB H 1 2.14 0.01 . 1 . . . . 27 VAL HB . 16150 1 266 . 1 1 27 27 VAL HG11 H 1 0.83 0.01 . 2 . . . . 27 VAL HG11 . 16150 1 267 . 1 1 27 27 VAL HG12 H 1 0.83 0.01 . 2 . . . . 27 VAL HG12 . 16150 1 268 . 1 1 27 27 VAL HG13 H 1 0.83 0.01 . 2 . . . . 27 VAL HG13 . 16150 1 269 . 1 1 27 27 VAL HG21 H 1 0.88 0.01 . 2 . . . . 27 VAL HG21 . 16150 1 270 . 1 1 27 27 VAL HG22 H 1 0.88 0.01 . 2 . . . . 27 VAL HG22 . 16150 1 271 . 1 1 27 27 VAL HG23 H 1 0.88 0.01 . 2 . . . . 27 VAL HG23 . 16150 1 272 . 1 1 27 27 VAL CA C 13 62.3 0.1 . 1 . . . . 27 VAL CA . 16150 1 273 . 1 1 27 27 VAL CB C 13 33.3 0.1 . 1 . . . . 27 VAL CB . 16150 1 274 . 1 1 27 27 VAL CG1 C 13 19.7 0.1 . 2 . . . . 27 VAL CG1 . 16150 1 275 . 1 1 27 27 VAL CG2 C 13 21.2 0.1 . 2 . . . . 27 VAL CG2 . 16150 1 276 . 1 1 27 27 VAL N N 15 114.5 0.1 . 1 . . . . 27 VAL N . 16150 1 277 . 1 1 28 28 SER H H 1 7.49 0.01 . 1 . . . . 28 SER H . 16150 1 278 . 1 1 28 28 SER HA H 1 4.70 0.01 . 1 . . . . 28 SER HA . 16150 1 279 . 1 1 28 28 SER HB2 H 1 3.72 0.01 . 2 . . . . 28 SER HB2 . 16150 1 280 . 1 1 28 28 SER HB3 H 1 3.75 0.01 . 2 . . . . 28 SER HB3 . 16150 1 281 . 1 1 28 28 SER CA C 13 57.6 0.1 . 1 . . . . 28 SER CA . 16150 1 282 . 1 1 28 28 SER CB C 13 65.1 0.1 . 1 . . . . 28 SER CB . 16150 1 283 . 1 1 28 28 SER N N 15 115.3 0.1 . 1 . . . . 28 SER N . 16150 1 284 . 1 1 29 29 SER H H 1 8.32 0.01 . 1 . . . . 29 SER H . 16150 1 285 . 1 1 29 29 SER HA H 1 4.94 0.01 . 1 . . . . 29 SER HA . 16150 1 286 . 1 1 29 29 SER HB2 H 1 3.39 0.01 . 2 . . . . 29 SER HB2 . 16150 1 287 . 1 1 29 29 SER HB3 H 1 3.55 0.01 . 2 . . . . 29 SER HB3 . 16150 1 288 . 1 1 29 29 SER CA C 13 58.0 0.1 . 1 . . . . 29 SER CA . 16150 1 289 . 1 1 29 29 SER CB C 13 65.4 0.1 . 1 . . . . 29 SER CB . 16150 1 290 . 1 1 29 29 SER N N 15 116.8 0.1 . 1 . . . . 29 SER N . 16150 1 291 . 1 1 30 30 HIS H H 1 8.75 0.01 . 1 . . . . 30 HIS H . 16150 1 292 . 1 1 30 30 HIS HA H 1 4.88 0.01 . 1 . . . . 30 HIS HA . 16150 1 293 . 1 1 30 30 HIS HB2 H 1 3.00 0.01 . 2 . . . . 30 HIS HB2 . 16150 1 294 . 1 1 30 30 HIS HB3 H 1 3.13 0.01 . 2 . . . . 30 HIS HB3 . 16150 1 295 . 1 1 30 30 HIS HD2 H 1 6.98 0.01 . 1 . . . . 30 HIS HD2 . 16150 1 296 . 1 1 30 30 HIS HE1 H 1 8.20 0.01 . 1 . . . . 30 HIS HE1 . 16150 1 297 . 1 1 30 30 HIS CA C 13 52.9 0.1 . 1 . . . . 30 HIS CA . 16150 1 298 . 1 1 30 30 HIS CB C 13 32.3 0.1 . 1 . . . . 30 HIS CB . 16150 1 299 . 1 1 30 30 HIS N N 15 119.4 0.1 . 1 . . . . 30 HIS N . 16150 1 300 . 1 1 31 31 TYR H H 1 8.67 0.01 . 1 . . . . 31 TYR H . 16150 1 301 . 1 1 31 31 TYR HA H 1 5.30 0.01 . 1 . . . . 31 TYR HA . 16150 1 302 . 1 1 31 31 TYR HB2 H 1 2.65 0.01 . 2 . . . . 31 TYR HB2 . 16150 1 303 . 1 1 31 31 TYR HB3 H 1 2.71 0.01 . 2 . . . . 31 TYR HB3 . 16150 1 304 . 1 1 31 31 TYR HD1 H 1 6.94 0.01 . 1 . . . . 31 TYR HD1 . 16150 1 305 . 1 1 31 31 TYR HD2 H 1 6.94 0.01 . 1 . . . . 31 TYR HD2 . 16150 1 306 . 1 1 31 31 TYR HE1 H 1 6.75 0.01 . 1 . . . . 31 TYR HE1 . 16150 1 307 . 1 1 31 31 TYR HE2 H 1 6.75 0.01 . 1 . . . . 31 TYR HE2 . 16150 1 308 . 1 1 31 31 TYR CA C 13 56.5 0.1 . 1 . . . . 31 TYR CA . 16150 1 309 . 1 1 31 31 TYR CB C 13 42.1 0.1 . 1 . . . . 31 TYR CB . 16150 1 310 . 1 1 31 31 TYR N N 15 120.2 0.1 . 1 . . . . 31 TYR N . 16150 1 311 . 1 1 32 32 CYS H H 1 9.43 0.01 . 1 . . . . 32 CYS H . 16150 1 312 . 1 1 32 32 CYS HA H 1 4.88 0.01 . 1 . . . . 32 CYS HA . 16150 1 313 . 1 1 32 32 CYS HB2 H 1 2.61 0.01 . 2 . . . . 32 CYS HB2 . 16150 1 314 . 1 1 32 32 CYS HB3 H 1 3.90 0.01 . 2 . . . . 32 CYS HB3 . 16150 1 315 . 1 1 32 32 CYS CA C 13 53.7 0.1 . 1 . . . . 32 CYS CA . 16150 1 316 . 1 1 32 32 CYS CB C 13 37.6 0.1 . 1 . . . . 32 CYS CB . 16150 1 317 . 1 1 32 32 CYS N N 15 119.9 0.1 . 1 . . . . 32 CYS N . 16150 1 318 . 1 1 33 33 THR H H 1 10.00 0.01 . 1 . . . . 33 THR H . 16150 1 319 . 1 1 33 33 THR HA H 1 4.47 0.01 . 1 . . . . 33 THR HA . 16150 1 320 . 1 1 33 33 THR HB H 1 4.52 0.01 . 1 . . . . 33 THR HB . 16150 1 321 . 1 1 33 33 THR HG21 H 1 1.44 0.01 . 1 . . . . 33 THR HG21 . 16150 1 322 . 1 1 33 33 THR HG22 H 1 1.44 0.01 . 1 . . . . 33 THR HG22 . 16150 1 323 . 1 1 33 33 THR HG23 H 1 1.44 0.01 . 1 . . . . 33 THR HG23 . 16150 1 324 . 1 1 33 33 THR CA C 13 62.4 0.1 . 1 . . . . 33 THR CA . 16150 1 325 . 1 1 33 33 THR CB C 13 71.6 0.1 . 1 . . . . 33 THR CB . 16150 1 326 . 1 1 33 33 THR CG2 C 13 21.5 0.1 . 1 . . . . 33 THR CG2 . 16150 1 327 . 1 1 33 33 THR N N 15 112.6 0.1 . 1 . . . . 33 THR N . 16150 1 328 . 1 1 34 34 GLY H H 1 8.33 0.01 . 1 . . . . 34 GLY H . 16150 1 329 . 1 1 34 34 GLY HA2 H 1 4.17 0.01 . 2 . . . . 34 GLY HA2 . 16150 1 330 . 1 1 34 34 GLY HA3 H 1 4.37 0.01 . 2 . . . . 34 GLY HA3 . 16150 1 331 . 1 1 34 34 GLY CA C 13 45.7 0.1 . 1 . . . . 34 GLY CA . 16150 1 332 . 1 1 34 34 GLY N N 15 110.7 0.1 . 1 . . . . 34 GLY N . 16150 1 333 . 1 1 35 35 ARG H H 1 8.14 0.01 . 1 . . . . 35 ARG H . 16150 1 334 . 1 1 35 35 ARG HA H 1 4.58 0.01 . 1 . . . . 35 ARG HA . 16150 1 335 . 1 1 35 35 ARG HB2 H 1 1.62 0.01 . 2 . . . . 35 ARG HB2 . 16150 1 336 . 1 1 35 35 ARG HB3 H 1 1.98 0.01 . 2 . . . . 35 ARG HB3 . 16150 1 337 . 1 1 35 35 ARG HD2 H 1 3.16 0.01 . 2 . . . . 35 ARG HD2 . 16150 1 338 . 1 1 35 35 ARG HD3 H 1 3.21 0.01 . 2 . . . . 35 ARG HD3 . 16150 1 339 . 1 1 35 35 ARG HE H 1 7.21 0.01 . 1 . . . . 35 ARG HE . 16150 1 340 . 1 1 35 35 ARG HG2 H 1 1.50 0.01 . 1 . . . . 35 ARG HG2 . 16150 1 341 . 1 1 35 35 ARG HG3 H 1 1.50 0.01 . 1 . . . . 35 ARG HG3 . 16150 1 342 . 1 1 35 35 ARG CA C 13 55.5 0.1 . 1 . . . . 35 ARG CA . 16150 1 343 . 1 1 35 35 ARG CB C 13 32.4 0.1 . 1 . . . . 35 ARG CB . 16150 1 344 . 1 1 35 35 ARG CD C 13 43.0 0.1 . 1 . . . . 35 ARG CD . 16150 1 345 . 1 1 35 35 ARG CG C 13 27.1 0.1 . 1 . . . . 35 ARG CG . 16150 1 346 . 1 1 35 35 ARG N N 15 114.6 0.1 . 1 . . . . 35 ARG N . 16150 1 347 . 1 1 35 35 ARG NE N 15 109.9 0.1 . 1 . . . . 35 ARG NE . 16150 1 348 . 1 1 36 36 SER H H 1 7.15 0.01 . 1 . . . . 36 SER H . 16150 1 349 . 1 1 36 36 SER HA H 1 4.63 0.01 . 1 . . . . 36 SER HA . 16150 1 350 . 1 1 36 36 SER HB2 H 1 3.68 0.01 . 2 . . . . 36 SER HB2 . 16150 1 351 . 1 1 36 36 SER HB3 H 1 4.05 0.01 . 2 . . . . 36 SER HB3 . 16150 1 352 . 1 1 36 36 SER CA C 13 56.4 0.1 . 1 . . . . 36 SER CA . 16150 1 353 . 1 1 36 36 SER CB C 13 64.8 0.1 . 1 . . . . 36 SER CB . 16150 1 354 . 1 1 36 36 SER N N 15 112.5 0.1 . 1 . . . . 36 SER N . 16150 1 355 . 1 1 37 37 CYS H H 1 9.13 0.01 . 1 . . . . 37 CYS H . 16150 1 356 . 1 1 37 37 CYS HA H 1 4.43 0.01 . 1 . . . . 37 CYS HA . 16150 1 357 . 1 1 37 37 CYS HB2 H 1 2.65 0.01 . 2 . . . . 37 CYS HB2 . 16150 1 358 . 1 1 37 37 CYS HB3 H 1 2.83 0.01 . 2 . . . . 37 CYS HB3 . 16150 1 359 . 1 1 37 37 CYS CA C 13 54.2 0.1 . 1 . . . . 37 CYS CA . 16150 1 360 . 1 1 37 37 CYS N N 15 119.1 0.1 . 1 . . . . 37 CYS N . 16150 1 361 . 1 1 38 38 GLU H H 1 8.46 0.01 . 1 . . . . 38 GLU H . 16150 1 362 . 1 1 38 38 GLU HA H 1 4.24 0.01 . 1 . . . . 38 GLU HA . 16150 1 363 . 1 1 38 38 GLU HB2 H 1 1.84 0.01 . 2 . . . . 38 GLU HB2 . 16150 1 364 . 1 1 38 38 GLU HB3 H 1 1.89 0.01 . 2 . . . . 38 GLU HB3 . 16150 1 365 . 1 1 38 38 GLU HG2 H 1 2.14 0.01 . 2 . . . . 38 GLU HG2 . 16150 1 366 . 1 1 38 38 GLU HG3 H 1 2.21 0.01 . 2 . . . . 38 GLU HG3 . 16150 1 367 . 1 1 38 38 GLU CA C 13 56.1 0.1 . 1 . . . . 38 GLU CA . 16150 1 368 . 1 1 38 38 GLU CB C 13 29.9 0.1 . 1 . . . . 38 GLU CB . 16150 1 369 . 1 1 38 38 GLU CG C 13 35.5 0.1 . 1 . . . . 38 GLU CG . 16150 1 370 . 1 1 38 38 GLU N N 15 122.2 0.1 . 1 . . . . 38 GLU N . 16150 1 371 . 1 1 39 39 CYS H H 1 9.09 0.01 . 1 . . . . 39 CYS H . 16150 1 372 . 1 1 39 39 CYS HA H 1 5.34 0.01 . 1 . . . . 39 CYS HA . 16150 1 373 . 1 1 39 39 CYS HB2 H 1 2.65 0.01 . 2 . . . . 39 CYS HB2 . 16150 1 374 . 1 1 39 39 CYS HB3 H 1 2.90 0.01 . 2 . . . . 39 CYS HB3 . 16150 1 375 . 1 1 39 39 CYS CA C 13 51.7 0.1 . 1 . . . . 39 CYS CA . 16150 1 376 . 1 1 39 39 CYS CB C 13 39.1 0.1 . 1 . . . . 39 CYS CB . 16150 1 377 . 1 1 39 39 CYS N N 15 124.2 0.1 . 1 . . . . 39 CYS N . 16150 1 378 . 1 1 40 40 PRO HA H 1 4.23 0.01 . 1 . . . . 40 PRO HA . 16150 1 379 . 1 1 40 40 PRO HB2 H 1 1.68 0.01 . 2 . . . . 40 PRO HB2 . 16150 1 380 . 1 1 40 40 PRO HB3 H 1 2.09 0.01 . 2 . . . . 40 PRO HB3 . 16150 1 381 . 1 1 40 40 PRO HD2 H 1 3.53 0.01 . 2 . . . . 40 PRO HD2 . 16150 1 382 . 1 1 40 40 PRO HD3 H 1 4.00 0.01 . 2 . . . . 40 PRO HD3 . 16150 1 383 . 1 1 40 40 PRO HG2 H 1 2.02 0.01 . 2 . . . . 40 PRO HG2 . 16150 1 384 . 1 1 40 40 PRO HG3 H 1 2.21 0.01 . 2 . . . . 40 PRO HG3 . 16150 1 385 . 1 1 40 40 PRO CA C 13 63.7 0.1 . 1 . . . . 40 PRO CA . 16150 1 386 . 1 1 40 40 PRO CB C 13 32.3 0.1 . 1 . . . . 40 PRO CB . 16150 1 387 . 1 1 40 40 PRO CD C 13 52.2 0.1 . 1 . . . . 40 PRO CD . 16150 1 388 . 1 1 40 40 PRO CG C 13 28.1 0.1 . 1 . . . . 40 PRO CG . 16150 1 389 . 1 1 41 41 SER H H 1 8.36 0.01 . 1 . . . . 41 SER H . 16150 1 390 . 1 1 41 41 SER HA H 1 3.86 0.01 . 1 . . . . 41 SER HA . 16150 1 391 . 1 1 41 41 SER HB2 H 1 3.61 0.01 . 2 . . . . 41 SER HB2 . 16150 1 392 . 1 1 41 41 SER HB3 H 1 3.64 0.01 . 2 . . . . 41 SER HB3 . 16150 1 393 . 1 1 41 41 SER CA C 13 58.4 0.1 . 1 . . . . 41 SER CA . 16150 1 394 . 1 1 41 41 SER CB C 13 63.4 0.1 . 1 . . . . 41 SER CB . 16150 1 395 . 1 1 41 41 SER N N 15 115.5 0.1 . 1 . . . . 41 SER N . 16150 1 396 . 1 1 42 42 TYR H H 1 7.46 0.01 . 1 . . . . 42 TYR H . 16150 1 397 . 1 1 42 42 TYR HA H 1 4.69 0.01 . 1 . . . . 42 TYR HA . 16150 1 398 . 1 1 42 42 TYR HB2 H 1 2.76 0.01 . 2 . . . . 42 TYR HB2 . 16150 1 399 . 1 1 42 42 TYR HB3 H 1 2.94 0.01 . 2 . . . . 42 TYR HB3 . 16150 1 400 . 1 1 42 42 TYR HD1 H 1 6.94 0.01 . 1 . . . . 42 TYR HD1 . 16150 1 401 . 1 1 42 42 TYR HD2 H 1 6.94 0.01 . 1 . . . . 42 TYR HD2 . 16150 1 402 . 1 1 42 42 TYR HE1 H 1 6.72 0.01 . 1 . . . . 42 TYR HE1 . 16150 1 403 . 1 1 42 42 TYR HE2 H 1 6.72 0.01 . 1 . . . . 42 TYR HE2 . 16150 1 404 . 1 1 42 42 TYR CA C 13 54.4 0.1 . 1 . . . . 42 TYR CA . 16150 1 405 . 1 1 42 42 TYR CB C 13 38.4 0.1 . 1 . . . . 42 TYR CB . 16150 1 406 . 1 1 42 42 TYR N N 15 121.1 0.1 . 1 . . . . 42 TYR N . 16150 1 407 . 1 1 43 43 PRO HA H 1 4.31 0.01 . 1 . . . . 43 PRO HA . 16150 1 408 . 1 1 43 43 PRO HB2 H 1 1.92 0.01 . 2 . . . . 43 PRO HB2 . 16150 1 409 . 1 1 43 43 PRO HB3 H 1 2.11 0.01 . 2 . . . . 43 PRO HB3 . 16150 1 410 . 1 1 43 43 PRO HD2 H 1 3.33 0.01 . 2 . . . . 43 PRO HD2 . 16150 1 411 . 1 1 43 43 PRO HD3 H 1 3.55 0.01 . 2 . . . . 43 PRO HD3 . 16150 1 412 . 1 1 43 43 PRO HG2 H 1 1.90 0.01 . 1 . . . . 43 PRO HG2 . 16150 1 413 . 1 1 43 43 PRO HG3 H 1 1.90 0.01 . 1 . . . . 43 PRO HG3 . 16150 1 414 . 1 1 43 43 PRO CA C 13 63.1 0.1 . 1 . . . . 43 PRO CA . 16150 1 415 . 1 1 43 43 PRO CB C 13 32.1 0.1 . 1 . . . . 43 PRO CB . 16150 1 416 . 1 1 43 43 PRO CD C 13 50.4 0.1 . 1 . . . . 43 PRO CD . 16150 1 417 . 1 1 43 43 PRO CG C 13 27.1 0.1 . 1 . . . . 43 PRO CG . 16150 1 418 . 1 1 44 44 GLY H H 1 7.92 0.01 . 1 . . . . 44 GLY H . 16150 1 419 . 1 1 44 44 GLY HA2 H 1 3.91 0.01 . 2 . . . . 44 GLY HA2 . 16150 1 420 . 1 1 44 44 GLY HA3 H 1 3.98 0.01 . 2 . . . . 44 GLY HA3 . 16150 1 421 . 1 1 44 44 GLY CA C 13 45.2 0.1 . 1 . . . . 44 GLY CA . 16150 1 422 . 1 1 44 44 GLY N N 15 108.1 0.1 . 1 . . . . 44 GLY N . 16150 1 423 . 1 1 45 45 ASN H H 1 8.32 0.01 . 1 . . . . 45 ASN H . 16150 1 424 . 1 1 45 45 ASN HA H 1 4.79 0.01 . 1 . . . . 45 ASN HA . 16150 1 425 . 1 1 45 45 ASN HB2 H 1 2.67 0.01 . 2 . . . . 45 ASN HB2 . 16150 1 426 . 1 1 45 45 ASN HB3 H 1 2.80 0.01 . 2 . . . . 45 ASN HB3 . 16150 1 427 . 1 1 45 45 ASN HD21 H 1 6.84 0.01 . 2 . . . . 45 ASN HD21 . 16150 1 428 . 1 1 45 45 ASN HD22 H 1 7.52 0.01 . 2 . . . . 45 ASN HD22 . 16150 1 429 . 1 1 45 45 ASN CA C 13 53.1 0.1 . 1 . . . . 45 ASN CA . 16150 1 430 . 1 1 45 45 ASN CB C 13 39.3 0.1 . 1 . . . . 45 ASN CB . 16150 1 431 . 1 1 45 45 ASN N N 15 118.8 0.1 . 1 . . . . 45 ASN N . 16150 1 432 . 1 1 45 45 ASN ND2 N 15 112.7 0.1 . 1 . . . . 45 ASN ND2 . 16150 1 433 . 1 1 46 46 GLY H H 1 8.05 0.01 . 1 . . . . 46 GLY H . 16150 1 434 . 1 1 46 46 GLY HA2 H 1 3.65 0.01 . 2 . . . . 46 GLY HA2 . 16150 1 435 . 1 1 46 46 GLY HA3 H 1 3.72 0.01 . 2 . . . . 46 GLY HA3 . 16150 1 436 . 1 1 46 46 GLY CA C 13 46.0 0.1 . 1 . . . . 46 GLY CA . 16150 1 437 . 1 1 46 46 GLY N N 15 114.8 0.1 . 1 . . . . 46 GLY N . 16150 1 stop_ save_