data_16215 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16215 _Entry.Title ; Refined solution structure of des-pyro Glu brazzein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-03-13 _Entry.Accession_date 2009-03-13 _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 Claudia Cornilescu . C. . 16215 2 Marco Tonelli . . . 16215 3 Michele DeRider . L. . 16215 4 John Markley . L. . 16215 5 Fariba Assadi-Porter . M. . 16215 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 'PSI, Protein Structure Initiative' 'Center for Eukaryotic Structural Genomics' . 16215 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID brazzein . 16215 NMR . 16215 RDC . 16215 refined . 16215 'sweet protein' . 16215 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16215 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 221 16215 '15N chemical shifts' 59 16215 '1H chemical shifts' 349 16215 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-07-16 2009-03-13 update BMRB 'update entry citation' 16215 1 . . 2013-01-28 2009-03-13 original author 'original release' 16215 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1brz 'fruit brazzein' 16215 PDB 2brz 'fruit brazzein' 16215 PDB 2LY5 'BMRB Entry Tracking System' 16215 stop_ save_ ############### # Citations # ############### save_new_citation _Citation.Sf_category citations _Citation.Sf_framecode new_citation _Citation.Entry_ID 16215 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23349025 _Citation.Full_citation . _Citation.Title 'Temperature-dependent conformational change affecting Tyr11 and sweetness loops of brazzein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full Proteins _Citation.Journal_volume 81 _Citation.Journal_issue 6 _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 919 _Citation.Page_last 925 _Citation.Year 2013 _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 Claudia Cornilescu . C. . 16215 1 2 Gabriel Cornilescu . . . 16215 1 3 Hongyu Rao . . . 16215 1 4 Sarah Porter . F. . 16215 1 5 Marco Tonelli . . . 16215 1 6 Michele DeRider . L. . 16215 1 7 John Markley . L. . 16215 1 8 Fariba Assadi-Porter . M. . 16215 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16215 _Assembly.ID 1 _Assembly.Name wt-brazzein _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 wt-brazzein 1 $wt-brazzein A . yes native no no . . . 16215 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_wt-brazzein _Entity.Sf_category entity _Entity.Sf_framecode wt-brazzein _Entity.Entry_ID 16215 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name wt-brazzein _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 ; DKCKKVYENYPVSKCQLANQ CNYDCKLDKHARSGECFYDE KRNLQCICDYCEY ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 53 _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 6523.365 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16978 . CKR-brazzein . . . . . 94.34 106 98.00 100.00 6.65e-25 . . . . 16215 1 2 no BMRB 18710 . entity . . . . . 100.00 53 100.00 100.00 3.46e-28 . . . . 16215 1 3 no BMRB 4067 . brazzein . . . . . 100.00 54 100.00 100.00 3.53e-28 . . . . 16215 1 4 no PDB 1BRZ . "Solution Structure Of The Sweet Protein Brazzein, Nmr, 43 Structures" . . . . . 98.11 54 100.00 100.00 2.00e-27 . . . . 16215 1 5 no PDB 2BRZ . "Solution Nmr Structure Of The Sweet Protein Brazzein, Minimized Average Structure" . . . . . 98.11 54 100.00 100.00 2.00e-27 . . . . 16215 1 6 no PDB 2KGQ . "Refined Solution Structure Of Des-pyro Glu Brazzein" . . . . . 98.11 53 100.00 100.00 1.96e-27 . . . . 16215 1 7 no PDB 2KYQ . "1h, 15n, 13c Chemical Shifts And Structure Of Ckr-Brazzein" . . . . . 92.45 53 97.96 100.00 5.19e-25 . . . . 16215 1 8 no PDB 2LY5 . "Refined Solution Structure Of Recombinant Brazzein" . . . . . 98.11 53 100.00 100.00 1.96e-27 . . . . 16215 1 9 no PDB 2LY6 . "Refined Solution Structure Of Recombinant Brazzein At Low Temperature" . . . . . 98.11 53 100.00 100.00 1.96e-27 . . . . 16215 1 10 no PDB 4HE7 . "Crystal Structure Of Brazzein" . . . . . 100.00 54 100.00 100.00 3.53e-28 . . . . 16215 1 11 no GB ACK76425 . "brazzein [synthetic construct]" . . . . . 100.00 54 100.00 100.00 2.94e-28 . . . . 16215 1 12 no GB AGM38242 . "brazzein [synthetic construct]" . . . . . 100.00 54 100.00 100.00 2.64e-28 . . . . 16215 1 13 no SP P56552 . "RecName: Full=Defensin-like protein; AltName: Full=Brazzein" . . . . . 100.00 54 100.00 100.00 2.94e-28 . . . . 16215 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 2 ASP . 16215 1 2 3 LYS . 16215 1 3 4 CYS . 16215 1 4 5 LYS . 16215 1 5 6 LYS . 16215 1 6 7 VAL . 16215 1 7 8 TYR . 16215 1 8 9 GLU . 16215 1 9 10 ASN . 16215 1 10 11 TYR . 16215 1 11 12 PRO . 16215 1 12 13 VAL . 16215 1 13 14 SER . 16215 1 14 15 LYS . 16215 1 15 16 CYS . 16215 1 16 17 GLN . 16215 1 17 18 LEU . 16215 1 18 19 ALA . 16215 1 19 20 ASN . 16215 1 20 21 GLN . 16215 1 21 22 CYS . 16215 1 22 23 ASN . 16215 1 23 24 TYR . 16215 1 24 25 ASP . 16215 1 25 26 CYS . 16215 1 26 27 LYS . 16215 1 27 28 LEU . 16215 1 28 29 ASP . 16215 1 29 30 LYS . 16215 1 30 31 HIS . 16215 1 31 32 ALA . 16215 1 32 33 ARG . 16215 1 33 34 SER . 16215 1 34 35 GLY . 16215 1 35 36 GLU . 16215 1 36 37 CYS . 16215 1 37 38 PHE . 16215 1 38 39 TYR . 16215 1 39 40 ASP . 16215 1 40 41 GLU . 16215 1 41 42 LYS . 16215 1 42 43 ARG . 16215 1 43 44 ASN . 16215 1 44 45 LEU . 16215 1 45 46 GLN . 16215 1 46 47 CYS . 16215 1 47 48 ILE . 16215 1 48 49 CYS . 16215 1 49 50 ASP . 16215 1 50 51 TYR . 16215 1 51 52 CYS . 16215 1 52 53 GLU . 16215 1 53 54 TYR . 16215 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 . ASP 1 1 16215 1 . LYS 2 2 16215 1 . CYS 3 3 16215 1 . LYS 4 4 16215 1 . LYS 5 5 16215 1 . VAL 6 6 16215 1 . TYR 7 7 16215 1 . GLU 8 8 16215 1 . ASN 9 9 16215 1 . TYR 10 10 16215 1 . PRO 11 11 16215 1 . VAL 12 12 16215 1 . SER 13 13 16215 1 . LYS 14 14 16215 1 . CYS 15 15 16215 1 . GLN 16 16 16215 1 . LEU 17 17 16215 1 . ALA 18 18 16215 1 . ASN 19 19 16215 1 . GLN 20 20 16215 1 . CYS 21 21 16215 1 . ASN 22 22 16215 1 . TYR 23 23 16215 1 . ASP 24 24 16215 1 . CYS 25 25 16215 1 . LYS 26 26 16215 1 . LEU 27 27 16215 1 . ASP 28 28 16215 1 . LYS 29 29 16215 1 . HIS 30 30 16215 1 . ALA 31 31 16215 1 . ARG 32 32 16215 1 . SER 33 33 16215 1 . GLY 34 34 16215 1 . GLU 35 35 16215 1 . CYS 36 36 16215 1 . PHE 37 37 16215 1 . TYR 38 38 16215 1 . ASP 39 39 16215 1 . GLU 40 40 16215 1 . LYS 41 41 16215 1 . ARG 42 42 16215 1 . ASN 43 43 16215 1 . LEU 44 44 16215 1 . GLN 45 45 16215 1 . CYS 46 46 16215 1 . ILE 47 47 16215 1 . CYS 48 48 16215 1 . ASP 49 49 16215 1 . TYR 50 50 16215 1 . CYS 51 51 16215 1 . GLU 52 52 16215 1 . TYR 53 53 16215 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 16215 _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 $wt-brazzein . 43545 organism . 'Pentadiplandra brazzeana' 'Pentadiplandra brazzeana' . . Eukaryota Viridiplantae Pentadiplandra brazzeana . . . . . . . . . . . . . . . . . . . . . 16215 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 16215 _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 $wt-brazzein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET3a . . . . . . 16215 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_cs_sample _Sample.Sf_category sample _Sample.Sf_framecode cs_sample _Sample.Entry_ID 16215 _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 wt-brazzein '[U-13C; U-15N]' . . 1 $wt-brazzein . . 2 . . mM 0.3 . . . 16215 1 stop_ save_ save_rdc_sample _Sample.Sf_category sample _Sample.Sf_framecode rdc_sample _Sample.Entry_ID 16215 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 wt-brazzein [U-15N] . . 1 $wt-brazzein . . 1 . . mM 0.1 . . . 16215 2 stop_ save_ save_cs2_sample _Sample.Sf_category sample _Sample.Sf_framecode cs2_sample _Sample.Entry_ID 16215 _Sample.ID 3 _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 wt-brazzein [U-15N] . . 1 $wt-brazzein . . 1 . . mM 0.1 . . . 16215 3 stop_ save_ ####################### # Sample conditions # ####################### save_conditions4cs _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions4cs _Sample_condition_list.Entry_ID 16215 _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' 20 5 mM 16215 1 pH 5.2 0.05 pH 16215 1 pressure 1 . atm 16215 1 temperature 310 0.1 K 16215 1 stop_ save_ ############################ # Computer software used # ############################ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 16215 _Software.ID 1 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 16215 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16215 1 'NOE assignment' 16215 1 'peak picking' 16215 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 16215 _Software.ID 2 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16215 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16215 2 'peak picking' 16215 2 processing 16215 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16215 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16215 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 16215 3 refinement 16215 3 'structure solution' 16215 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Varian800 _NMR_spectrometer.Entry_ID 16215 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_Varian600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Varian600 _NMR_spectrometer.Entry_ID 16215 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_Bruker500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker500 _NMR_spectrometer.Entry_ID 16215 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_Bruker750 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker750 _NMR_spectrometer.Entry_ID 16215 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_Bruker600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker600 _NMR_spectrometer.Entry_ID 16215 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16215 _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 Varian800 Varian INOVA . 800 . . . 16215 1 2 Varian600 Varian INOVA . 600 . . . 16215 1 3 Bruker500 Bruker DMX . 500 . . . 16215 1 4 Bruker750 Bruker DMX . 750 . . . 16215 1 5 Bruker600 Bruker DMX . 600 . . . 16215 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 16215 _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 $cs_sample isotropic . . 1 $conditions4cs . . . 3 $Bruker500 . . . . . . . . . . . . . . . . 16215 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $cs_sample isotropic . . 1 $conditions4cs . . . 1 $Varian800 . . . . . . . . . . . . . . . . 16215 1 3 '3D HNCO' no . . . . . . . . . . 1 $cs_sample isotropic . . 1 $conditions4cs . . . 5 $Bruker600 . . . . . . . . . . . . . . . . 16215 1 4 '3D HNCA' no . . . . . . . . . . 1 $cs_sample isotropic . . 1 $conditions4cs . . . 5 $Bruker600 . . . . . . . . . . . . . . . . 16215 1 5 '3D HNCACB' no . . . . . . . . . . 1 $cs_sample isotropic . . 1 $conditions4cs . . . 1 $Varian800 . . . . . . . . . . . . . . . . 16215 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $cs_sample isotropic . . 1 $conditions4cs . . . 1 $Varian800 . . . . . . . . . . . . . . . . 16215 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $cs_sample isotropic . . 1 $conditions4cs . . . 5 $Bruker600 . . . . . . . . . . . . . . . . 16215 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $cs_sample isotropic . . 1 $conditions4cs . . . 1 $Varian800 . . . . . . . . . . . . . . . . 16215 1 9 '3D HCACO' no . . . . . . . . . . 1 $cs_sample isotropic . . 1 $conditions4cs . . . 3 $Bruker500 . . . . . . . . . . . . . . . . 16215 1 10 '3D HCCH-COSY' no . . . . . . . . . . 1 $cs_sample isotropic . . 1 $conditions4cs . . . 5 $Bruker600 . . . . . . . . . . . . . . . . 16215 1 11 '3D 1H-15N TOCSY' no . . . . . . . . . . 3 $cs2_sample isotropic . . 1 $conditions4cs . . . 5 $Bruker600 . . . . . . . . . . . . . . . . 16215 1 12 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $cs2_sample isotropic . . 1 $conditions4cs . . . 5 $Bruker600 . . . . . . . . . . . . . . . . 16215 1 13 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $cs_sample isotropic . . 1 $conditions4cs . . . 1 $Varian800 . . . . . . . . . . . . . . . . 16215 1 14 IPAP-HSQC no . . . . . . . . . . 3 $cs2_sample isotropic . . 1 $conditions4cs . . . 4 $Bruker750 . . . . . . . . . . . . . . . . 16215 1 15 IPAP-HSQC no . . . . . . . . . . 2 $rdc_sample anisotropic . . 1 $conditions4cs . . . 4 $Bruker750 . . . . . . . . . . . . . . . . 16215 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 16215 _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 . . . . . . . . . 16215 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16215 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16215 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 16215 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions4cs _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' . . . 16215 1 2 '2D 1H-13C HSQC' . . . 16215 1 3 '3D HNCO' . . . 16215 1 4 '3D HNCA' . . . 16215 1 5 '3D HNCACB' . . . 16215 1 6 '3D CBCA(CO)NH' . . . 16215 1 7 '3D HN(CO)CA' . . . 16215 1 8 '3D HBHA(CO)NH' . . . 16215 1 9 '3D HCACO' . . . 16215 1 10 '3D HCCH-COSY' . . . 16215 1 11 '3D 1H-15N TOCSY' . . . 16215 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 1 $PIPP . . 16215 1 2 $NMRDraw . . 16215 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 ASP HA H 1 4.255 . . . . . . . 2 ASP HA . 16215 1 2 . 1 1 1 1 ASP HB2 H 1 2.860 . . . . . . . 2 ASP HB# . 16215 1 3 . 1 1 1 1 ASP HB3 H 1 2.860 . . . . . . . 2 ASP HB# . 16215 1 4 . 1 1 1 1 ASP CA C 13 53.528 . . . . . . . 2 ASP CA . 16215 1 5 . 1 1 1 1 ASP CB C 13 40.777 . . . . . . . 2 ASP CB . 16215 1 6 . 1 1 2 2 LYS HA H 1 4.300 . . . . . . . 3 LYS HA . 16215 1 7 . 1 1 2 2 LYS HB2 H 1 1.868 . . . . . . . 3 LYS HB1 . 16215 1 8 . 1 1 2 2 LYS HB3 H 1 1.803 . . . . . . . 3 LYS HB2 . 16215 1 9 . 1 1 2 2 LYS HD2 H 1 1.693 . . . . . . . 3 LYS HD# . 16215 1 10 . 1 1 2 2 LYS HD3 H 1 1.693 . . . . . . . 3 LYS HD# . 16215 1 11 . 1 1 2 2 LYS HE2 H 1 3.041 . . . . . . . 3 LYS HE# . 16215 1 12 . 1 1 2 2 LYS HE3 H 1 3.041 . . . . . . . 3 LYS HE# . 16215 1 13 . 1 1 2 2 LYS HG2 H 1 1.452 . . . . . . . 3 LYS HG# . 16215 1 14 . 1 1 2 2 LYS HG3 H 1 1.452 . . . . . . . 3 LYS HG# . 16215 1 15 . 1 1 2 2 LYS C C 13 176.915 . . . . . . . 3 LYS C . 16215 1 16 . 1 1 2 2 LYS CA C 13 57.379 . . . . . . . 3 LYS CA . 16215 1 17 . 1 1 2 2 LYS CB C 13 32.669 . . . . . . . 3 LYS CB . 16215 1 18 . 1 1 2 2 LYS CD C 13 29.174 . . . . . . . 3 LYS CD . 16215 1 19 . 1 1 2 2 LYS CE C 13 42.628 . . . . . . . 3 LYS CE . 16215 1 20 . 1 1 2 2 LYS CG C 13 24.638 . . . . . . . 3 LYS CG . 16215 1 21 . 1 1 3 3 CYS H H 1 8.441 . . . . . . . 4 CYS HN . 16215 1 22 . 1 1 3 3 CYS HA H 1 4.695 . . . . . . . 4 CYS HA . 16215 1 23 . 1 1 3 3 CYS HB2 H 1 3.353 . . . . . . . 4 CYS HB1 . 16215 1 24 . 1 1 3 3 CYS HB3 H 1 3.024 . . . . . . . 4 CYS HB2 . 16215 1 25 . 1 1 3 3 CYS C C 13 174.433 . . . . . . . 4 CYS C . 16215 1 26 . 1 1 3 3 CYS CA C 13 57.165 . . . . . . . 4 CYS CA . 16215 1 27 . 1 1 3 3 CYS CB C 13 41.834 . . . . . . . 4 CYS CB . 16215 1 28 . 1 1 3 3 CYS N N 15 117.134 . . . . . . . 4 CYS N . 16215 1 29 . 1 1 4 4 LYS H H 1 7.953 . . . . . . . 5 LYS HN . 16215 1 30 . 1 1 4 4 LYS HA H 1 5.531 . . . . . . . 5 LYS HA . 16215 1 31 . 1 1 4 4 LYS HB2 H 1 1.748 . . . . . . . 5 LYS HB1 . 16215 1 32 . 1 1 4 4 LYS HB3 H 1 1.497 . . . . . . . 5 LYS HB2 . 16215 1 33 . 1 1 4 4 LYS HD2 H 1 1.476 . . . . . . . 5 LYS HD# . 16215 1 34 . 1 1 4 4 LYS HD3 H 1 1.476 . . . . . . . 5 LYS HD# . 16215 1 35 . 1 1 4 4 LYS HE2 H 1 2.877 . . . . . . . 5 LYS HE# . 16215 1 36 . 1 1 4 4 LYS HE3 H 1 2.877 . . . . . . . 5 LYS HE# . 16215 1 37 . 1 1 4 4 LYS HG2 H 1 1.343 . . . . . . . 5 LYS HG1 . 16215 1 38 . 1 1 4 4 LYS HG3 H 1 1.299 . . . . . . . 5 LYS HG2 . 16215 1 39 . 1 1 4 4 LYS C C 13 176.808 . . . . . . . 5 LYS C . 16215 1 40 . 1 1 4 4 LYS CA C 13 54.964 . . . . . . . 5 LYS CA . 16215 1 41 . 1 1 4 4 LYS CB C 13 34.543 . . . . . . . 5 LYS CB . 16215 1 42 . 1 1 4 4 LYS CD C 13 29.168 . . . . . . . 5 LYS CD . 16215 1 43 . 1 1 4 4 LYS CE C 13 42.368 . . . . . . . 5 LYS CE . 16215 1 44 . 1 1 4 4 LYS CG C 13 25.529 . . . . . . . 5 LYS CG . 16215 1 45 . 1 1 4 4 LYS N N 15 118.922 . . . . . . . 5 LYS N . 16215 1 46 . 1 1 5 5 LYS H H 1 8.971 . . . . . . . 6 LYS HN . 16215 1 47 . 1 1 5 5 LYS HA H 1 4.743 . . . . . . . 6 LYS HA . 16215 1 48 . 1 1 5 5 LYS HB2 H 1 1.897 . . . . . . . 6 LYS HB1 . 16215 1 49 . 1 1 5 5 LYS HB3 H 1 1.804 . . . . . . . 6 LYS HB2 . 16215 1 50 . 1 1 5 5 LYS HD2 H 1 1.630 . . . . . . . 6 LYS HD1 . 16215 1 51 . 1 1 5 5 LYS HD3 H 1 1.485 . . . . . . . 6 LYS HD2 . 16215 1 52 . 1 1 5 5 LYS HE2 H 1 2.794 . . . . . . . 6 LYS HE# . 16215 1 53 . 1 1 5 5 LYS HE3 H 1 2.794 . . . . . . . 6 LYS HE# . 16215 1 54 . 1 1 5 5 LYS HG2 H 1 1.448 . . . . . . . 6 LYS HG1 . 16215 1 55 . 1 1 5 5 LYS HG3 H 1 1.348 . . . . . . . 6 LYS HG2 . 16215 1 56 . 1 1 5 5 LYS C C 13 176.094 . . . . . . . 6 LYS C . 16215 1 57 . 1 1 5 5 LYS CA C 13 55.281 . . . . . . . 6 LYS CA . 16215 1 58 . 1 1 5 5 LYS CB C 13 36.853 . . . . . . . 6 LYS CB . 16215 1 59 . 1 1 5 5 LYS CD C 13 29.219 . . . . . . . 6 LYS CD . 16215 1 60 . 1 1 5 5 LYS CE C 13 42.170 . . . . . . . 6 LYS CE . 16215 1 61 . 1 1 5 5 LYS CG C 13 24.798 . . . . . . . 6 LYS CG . 16215 1 62 . 1 1 5 5 LYS N N 15 121.315 . . . . . . . 6 LYS N . 16215 1 63 . 1 1 6 6 VAL H H 1 8.780 . . . . . . . 7 VAL HN . 16215 1 64 . 1 1 6 6 VAL HA H 1 3.977 . . . . . . . 7 VAL HA . 16215 1 65 . 1 1 6 6 VAL HB H 1 2.029 . . . . . . . 7 VAL HB . 16215 1 66 . 1 1 6 6 VAL HG11 H 1 0.899 . . . . . . . 7 VAL HG1# . 16215 1 67 . 1 1 6 6 VAL HG12 H 1 0.899 . . . . . . . 7 VAL HG1# . 16215 1 68 . 1 1 6 6 VAL HG13 H 1 0.899 . . . . . . . 7 VAL HG1# . 16215 1 69 . 1 1 6 6 VAL HG21 H 1 1.029 . . . . . . . 7 VAL HG2# . 16215 1 70 . 1 1 6 6 VAL HG22 H 1 1.029 . . . . . . . 7 VAL HG2# . 16215 1 71 . 1 1 6 6 VAL HG23 H 1 1.029 . . . . . . . 7 VAL HG2# . 16215 1 72 . 1 1 6 6 VAL C C 13 175.165 . . . . . . . 7 VAL C . 16215 1 73 . 1 1 6 6 VAL CA C 13 63.768 . . . . . . . 7 VAL CA . 16215 1 74 . 1 1 6 6 VAL CB C 13 33.082 . . . . . . . 7 VAL CB . 16215 1 75 . 1 1 6 6 VAL CG1 C 13 20.938 . . . . . . . 7 VAL CG1 . 16215 1 76 . 1 1 6 6 VAL CG2 C 13 22.615 . . . . . . . 7 VAL CG2 . 16215 1 77 . 1 1 6 6 VAL N N 15 127.671 . . . . . . . 7 VAL N . 16215 1 78 . 1 1 7 7 TYR H H 1 9.210 . . . . . . . 8 TYR HN . 16215 1 79 . 1 1 7 7 TYR HA H 1 4.401 . . . . . . . 8 TYR HA . 16215 1 80 . 1 1 7 7 TYR HB2 H 1 3.088 . . . . . . . 8 TYR HB1 . 16215 1 81 . 1 1 7 7 TYR HB3 H 1 2.723 . . . . . . . 8 TYR HB2 . 16215 1 82 . 1 1 7 7 TYR HD1 H 1 6.927 . . . . . . . 8 TYR HD1 . 16215 1 83 . 1 1 7 7 TYR HE1 H 1 6.799 . . . . . . . 8 TYR HE1 . 16215 1 84 . 1 1 7 7 TYR C C 13 175.201 . . . . . . . 8 TYR C . 16215 1 85 . 1 1 7 7 TYR CA C 13 55.560 . . . . . . . 8 TYR CA . 16215 1 86 . 1 1 7 7 TYR CB C 13 35.937 . . . . . . . 8 TYR CB . 16215 1 87 . 1 1 7 7 TYR CD1 C 13 132.817 . . . . . . . 8 TYR CD1 . 16215 1 88 . 1 1 7 7 TYR CE1 C 13 118.419 . . . . . . . 8 TYR CE1 . 16215 1 89 . 1 1 7 7 TYR N N 15 130.170 . . . . . . . 8 TYR N . 16215 1 90 . 1 1 8 8 GLU H H 1 8.991 . . . . . . . 9 GLU HN . 16215 1 91 . 1 1 8 8 GLU HA H 1 4.153 . . . . . . . 9 GLU HA . 16215 1 92 . 1 1 8 8 GLU HB2 H 1 2.072 . . . . . . . 9 GLU HB1 . 16215 1 93 . 1 1 8 8 GLU HB3 H 1 1.995 . . . . . . . 9 GLU HB2 . 16215 1 94 . 1 1 8 8 GLU HG2 H 1 2.389 . . . . . . . 9 GLU HG# . 16215 1 95 . 1 1 8 8 GLU HG3 H 1 2.389 . . . . . . . 9 GLU HG# . 16215 1 96 . 1 1 8 8 GLU C C 13 177.005 . . . . . . . 9 GLU C . 16215 1 97 . 1 1 8 8 GLU CA C 13 58.321 . . . . . . . 9 GLU CA . 16215 1 98 . 1 1 8 8 GLU CB C 13 29.278 . . . . . . . 9 GLU CB . 16215 1 99 . 1 1 8 8 GLU CG C 13 36.094 . . . . . . . 9 GLU CG . 16215 1 100 . 1 1 8 8 GLU N N 15 130.902 . . . . . . . 9 GLU N . 16215 1 101 . 1 1 9 9 ASN H H 1 9.250 . . . . . . . 10 ASN HN . 16215 1 102 . 1 1 9 9 ASN HA H 1 4.391 . . . . . . . 10 ASN HA . 16215 1 103 . 1 1 9 9 ASN HB2 H 1 3.088 . . . . . . . 10 ASN HB1 . 16215 1 104 . 1 1 9 9 ASN HB3 H 1 3.017 . . . . . . . 10 ASN HB2 . 16215 1 105 . 1 1 9 9 ASN HD21 H 1 6.934 . . . . . . . 10 ASN HD21 . 16215 1 106 . 1 1 9 9 ASN HD22 H 1 7.583 . . . . . . . 10 ASN HD22 . 16215 1 107 . 1 1 9 9 ASN C C 13 174.433 . . . . . . . 10 ASN C . 16215 1 108 . 1 1 9 9 ASN CA C 13 54.484 . . . . . . . 10 ASN CA . 16215 1 109 . 1 1 9 9 ASN CB C 13 37.262 . . . . . . . 10 ASN CB . 16215 1 110 . 1 1 9 9 ASN N N 15 116.256 . . . . . . . 10 ASN N . 16215 1 111 . 1 1 9 9 ASN ND2 N 15 113.582 . . . . . . . 10 ASN ND2 . 16215 1 112 . 1 1 10 10 TYR H H 1 7.497 . . . . . . . 11 TYR HN . 16215 1 113 . 1 1 10 10 TYR HA H 1 4.167 . . . . . . . 11 TYR HA . 16215 1 114 . 1 1 10 10 TYR HB2 H 1 2.820 . . . . . . . 11 TYR HB1 . 16215 1 115 . 1 1 10 10 TYR HB3 H 1 2.745 . . . . . . . 11 TYR HB2 . 16215 1 116 . 1 1 10 10 TYR HD1 H 1 7.095 . . . . . . . 11 TYR HD1 . 16215 1 117 . 1 1 10 10 TYR HE1 H 1 6.813 . . . . . . . 11 TYR HE1 . 16215 1 118 . 1 1 10 10 TYR CA C 13 57.288 . . . . . . . 11 TYR CA . 16215 1 119 . 1 1 10 10 TYR CB C 13 39.057 . . . . . . . 11 TYR CB . 16215 1 120 . 1 1 10 10 TYR CD1 C 13 133.446 . . . . . . . 11 TYR CD1 . 16215 1 121 . 1 1 10 10 TYR CE1 C 13 118.143 . . . . . . . 11 TYR CE1 . 16215 1 122 . 1 1 10 10 TYR N N 15 122.687 . . . . . . . 11 TYR N . 16215 1 123 . 1 1 11 11 PRO HA H 1 4.452 . . . . . . . 12 PRO HA . 16215 1 124 . 1 1 11 11 PRO HB2 H 1 2.063 . . . . . . . 12 PRO HB1 . 16215 1 125 . 1 1 11 11 PRO HB3 H 1 1.741 . . . . . . . 12 PRO HB2 . 16215 1 126 . 1 1 11 11 PRO HD2 H 1 3.512 . . . . . . . 12 PRO HD1 . 16215 1 127 . 1 1 11 11 PRO HD3 H 1 2.131 . . . . . . . 12 PRO HD2 . 16215 1 128 . 1 1 11 11 PRO HG2 H 1 1.751 . . . . . . . 12 PRO HG1 . 16215 1 129 . 1 1 11 11 PRO HG3 H 1 1.614 . . . . . . . 12 PRO HG2 . 16215 1 130 . 1 1 11 11 PRO C C 13 177.130 . . . . . . . 12 PRO C . 16215 1 131 . 1 1 11 11 PRO CA C 13 62.104 . . . . . . . 12 PRO CA . 16215 1 132 . 1 1 11 11 PRO CB C 13 30.442 . . . . . . . 12 PRO CB . 16215 1 133 . 1 1 11 11 PRO CD C 13 50.381 . . . . . . . 12 PRO CD . 16215 1 134 . 1 1 11 11 PRO CG C 13 27.562 . . . . . . . 12 PRO CG . 16215 1 135 . 1 1 12 12 VAL H H 1 8.068 . . . . . . . 13 VAL HN . 16215 1 136 . 1 1 12 12 VAL HA H 1 3.799 . . . . . . . 13 VAL HA . 16215 1 137 . 1 1 12 12 VAL HB H 1 2.212 . . . . . . . 13 VAL HB . 16215 1 138 . 1 1 12 12 VAL HG11 H 1 1.109 . . . . . . . 13 VAL HG1# . 16215 1 139 . 1 1 12 12 VAL HG12 H 1 1.109 . . . . . . . 13 VAL HG1# . 16215 1 140 . 1 1 12 12 VAL HG13 H 1 1.109 . . . . . . . 13 VAL HG1# . 16215 1 141 . 1 1 12 12 VAL HG21 H 1 1.089 . . . . . . . 13 VAL HG2# . 16215 1 142 . 1 1 12 12 VAL HG22 H 1 1.089 . . . . . . . 13 VAL HG2# . 16215 1 143 . 1 1 12 12 VAL HG23 H 1 1.089 . . . . . . . 13 VAL HG2# . 16215 1 144 . 1 1 12 12 VAL C C 13 178.665 . . . . . . . 13 VAL C . 16215 1 145 . 1 1 12 12 VAL CA C 13 65.754 . . . . . . . 13 VAL CA . 16215 1 146 . 1 1 12 12 VAL CB C 13 31.463 . . . . . . . 13 VAL CB . 16215 1 147 . 1 1 12 12 VAL CG1 C 13 21.434 . . . . . . . 13 VAL CG1 . 16215 1 148 . 1 1 12 12 VAL CG2 C 13 20.628 . . . . . . . 13 VAL CG2 . 16215 1 149 . 1 1 12 12 VAL N N 15 124.086 . . . . . . . 13 VAL N . 16215 1 150 . 1 1 13 13 SER H H 1 8.378 . . . . . . . 14 SER HN . 16215 1 151 . 1 1 13 13 SER HA H 1 4.144 . . . . . . . 14 SER HA . 16215 1 152 . 1 1 13 13 SER HB2 H 1 3.837 . . . . . . . 14 SER HB# . 16215 1 153 . 1 1 13 13 SER HB3 H 1 3.837 . . . . . . . 14 SER HB# . 16215 1 154 . 1 1 13 13 SER C C 13 177.915 . . . . . . . 14 SER C . 16215 1 155 . 1 1 13 13 SER CA C 13 61.044 . . . . . . . 14 SER CA . 16215 1 156 . 1 1 13 13 SER CB C 13 61.647 . . . . . . . 14 SER CB . 16215 1 157 . 1 1 13 13 SER N N 15 117.391 . . . . . . . 14 SER N . 16215 1 158 . 1 1 14 14 LYS H H 1 7.841 . . . . . . . 15 LYS HN . 16215 1 159 . 1 1 14 14 LYS HA H 1 4.054 . . . . . . . 15 LYS HA . 16215 1 160 . 1 1 14 14 LYS HB2 H 1 1.919 . . . . . . . 15 LYS HB1 . 16215 1 161 . 1 1 14 14 LYS HB3 H 1 1.830 . . . . . . . 15 LYS HB2 . 16215 1 162 . 1 1 14 14 LYS HD2 H 1 1.468 . . . . . . . 15 LYS HD1 . 16215 1 163 . 1 1 14 14 LYS HD3 H 1 1.320 . . . . . . . 15 LYS HD2 . 16215 1 164 . 1 1 14 14 LYS HE2 H 1 2.728 . . . . . . . 15 LYS HE1 . 16215 1 165 . 1 1 14 14 LYS HE3 H 1 2.650 . . . . . . . 15 LYS HE2 . 16215 1 166 . 1 1 14 14 LYS HG2 H 1 1.422 . . . . . . . 15 LYS HG1 . 16215 1 167 . 1 1 14 14 LYS HG3 H 1 1.190 . . . . . . . 15 LYS HG2 . 16215 1 168 . 1 1 14 14 LYS C C 13 178.844 . . . . . . . 15 LYS C . 16215 1 169 . 1 1 14 14 LYS CA C 13 59.705 . . . . . . . 15 LYS CA . 16215 1 170 . 1 1 14 14 LYS CB C 13 31.553 . . . . . . . 15 LYS CB . 16215 1 171 . 1 1 14 14 LYS CD C 13 29.412 . . . . . . . 15 LYS CD . 16215 1 172 . 1 1 14 14 LYS CE C 13 41.702 . . . . . . . 15 LYS CE . 16215 1 173 . 1 1 14 14 LYS CG C 13 27.175 . . . . . . . 15 LYS CG . 16215 1 174 . 1 1 14 14 LYS N N 15 121.444 . . . . . . . 15 LYS N . 16215 1 175 . 1 1 15 15 CYS H H 1 7.847 . . . . . . . 16 CYS HN . 16215 1 176 . 1 1 15 15 CYS HA H 1 4.751 . . . . . . . 16 CYS HA . 16215 1 177 . 1 1 15 15 CYS HB2 H 1 3.214 . . . . . . . 16 CYS HB1 . 16215 1 178 . 1 1 15 15 CYS HB3 H 1 3.010 . . . . . . . 16 CYS HB2 . 16215 1 179 . 1 1 15 15 CYS C C 13 175.844 . . . . . . . 16 CYS C . 16215 1 180 . 1 1 15 15 CYS CA C 13 58.013 . . . . . . . 16 CYS CA . 16215 1 181 . 1 1 15 15 CYS CB C 13 40.586 . . . . . . . 16 CYS CB . 16215 1 182 . 1 1 15 15 CYS N N 15 115.810 . . . . . . . 16 CYS N . 16215 1 183 . 1 1 16 16 GLN H H 1 7.367 . . . . . . . 17 GLN HN . 16215 1 184 . 1 1 16 16 GLN HA H 1 4.227 . . . . . . . 17 GLN HA . 16215 1 185 . 1 1 16 16 GLN HB2 H 1 2.264 . . . . . . . 17 GLN HB1 . 16215 1 186 . 1 1 16 16 GLN HB3 H 1 2.013 . . . . . . . 17 GLN HB2 . 16215 1 187 . 1 1 16 16 GLN HE21 H 1 6.711 . . . . . . . 17 GLN HE21 . 16215 1 188 . 1 1 16 16 GLN HE22 H 1 7.296 . . . . . . . 17 GLN HE22 . 16215 1 189 . 1 1 16 16 GLN HG2 H 1 2.401 . . . . . . . 17 GLN HG1 . 16215 1 190 . 1 1 16 16 GLN HG3 H 1 2.381 . . . . . . . 17 GLN HG2 . 16215 1 191 . 1 1 16 16 GLN C C 13 175.487 . . . . . . . 17 GLN C . 16215 1 192 . 1 1 16 16 GLN CA C 13 56.460 . . . . . . . 17 GLN CA . 16215 1 193 . 1 1 16 16 GLN CB C 13 28.813 . . . . . . . 17 GLN CB . 16215 1 194 . 1 1 16 16 GLN CG C 13 33.994 . . . . . . . 17 GLN CG . 16215 1 195 . 1 1 16 16 GLN N N 15 115.638 . . . . . . . 17 GLN N . 16215 1 196 . 1 1 16 16 GLN NE2 N 15 110.810 . . . . . . . 17 GLN NE2 . 16215 1 197 . 1 1 17 17 LEU H H 1 7.291 . . . . . . . 18 LEU HN . 16215 1 198 . 1 1 17 17 LEU HA H 1 4.515 . . . . . . . 18 LEU HA . 16215 1 199 . 1 1 17 17 LEU HB2 H 1 1.931 . . . . . . . 18 LEU HB1 . 16215 1 200 . 1 1 17 17 LEU HB3 H 1 1.578 . . . . . . . 18 LEU HB2 . 16215 1 201 . 1 1 17 17 LEU HD11 H 1 0.882 . . . . . . . 18 LEU HD1# . 16215 1 202 . 1 1 17 17 LEU HD12 H 1 0.882 . . . . . . . 18 LEU HD1# . 16215 1 203 . 1 1 17 17 LEU HD13 H 1 0.882 . . . . . . . 18 LEU HD1# . 16215 1 204 . 1 1 17 17 LEU HD21 H 1 0.931 . . . . . . . 18 LEU HD2# . 16215 1 205 . 1 1 17 17 LEU HD22 H 1 0.931 . . . . . . . 18 LEU HD2# . 16215 1 206 . 1 1 17 17 LEU HD23 H 1 0.931 . . . . . . . 18 LEU HD2# . 16215 1 207 . 1 1 17 17 LEU HG H 1 1.680 . . . . . . . 18 LEU HG . 16215 1 208 . 1 1 17 17 LEU C C 13 176.522 . . . . . . . 18 LEU C . 16215 1 209 . 1 1 17 17 LEU CA C 13 53.388 . . . . . . . 18 LEU CA . 16215 1 210 . 1 1 17 17 LEU CB C 13 42.380 . . . . . . . 18 LEU CB . 16215 1 211 . 1 1 17 17 LEU CD1 C 13 23.140 . . . . . . . 18 LEU CD1 . 16215 1 212 . 1 1 17 17 LEU CD2 C 13 25.354 . . . . . . . 18 LEU CD2 . 16215 1 213 . 1 1 17 17 LEU CG C 13 26.642 . . . . . . . 18 LEU CG . 16215 1 214 . 1 1 17 17 LEU N N 15 121.290 . . . . . . . 18 LEU N . 16215 1 215 . 1 1 18 18 ALA H H 1 8.530 . . . . . . . 19 ALA HN . 16215 1 216 . 1 1 18 18 ALA HA H 1 4.127 . . . . . . . 19 ALA HA . 16215 1 217 . 1 1 18 18 ALA HB1 H 1 1.382 . . . . . . . 19 ALA HB# . 16215 1 218 . 1 1 18 18 ALA HB2 H 1 1.382 . . . . . . . 19 ALA HB# . 16215 1 219 . 1 1 18 18 ALA HB3 H 1 1.382 . . . . . . . 19 ALA HB# . 16215 1 220 . 1 1 18 18 ALA C C 13 179.058 . . . . . . . 19 ALA C . 16215 1 221 . 1 1 18 18 ALA CA C 13 54.024 . . . . . . . 19 ALA CA . 16215 1 222 . 1 1 18 18 ALA CB C 13 18.182 . . . . . . . 19 ALA CB . 16215 1 223 . 1 1 18 18 ALA N N 15 127.857 . . . . . . . 19 ALA N . 16215 1 224 . 1 1 19 19 ASN H H 1 9.036 . . . . . . . 20 ASN HN . 16215 1 225 . 1 1 19 19 ASN HA H 1 4.601 . . . . . . . 20 ASN HA . 16215 1 226 . 1 1 19 19 ASN HB2 H 1 2.961 . . . . . . . 20 ASN HB1 . 16215 1 227 . 1 1 19 19 ASN HB3 H 1 2.817 . . . . . . . 20 ASN HB2 . 16215 1 228 . 1 1 19 19 ASN HD21 H 1 7.016 . . . . . . . 20 ASN HD21 . 16215 1 229 . 1 1 19 19 ASN HD22 H 1 7.575 . . . . . . . 20 ASN HD22 . 16215 1 230 . 1 1 19 19 ASN C C 13 175.237 . . . . . . . 20 ASN C . 16215 1 231 . 1 1 19 19 ASN CA C 13 55.547 . . . . . . . 20 ASN CA . 16215 1 232 . 1 1 19 19 ASN CB C 13 39.228 . . . . . . . 20 ASN CB . 16215 1 233 . 1 1 19 19 ASN N N 15 116.191 . . . . . . . 20 ASN N . 16215 1 234 . 1 1 19 19 ASN ND2 N 15 113.919 . . . . . . . 20 ASN ND2 . 16215 1 235 . 1 1 20 20 GLN H H 1 7.660 . . . . . . . 21 GLN HN . 16215 1 236 . 1 1 20 20 GLN HA H 1 3.862 . . . . . . . 21 GLN HA . 16215 1 237 . 1 1 20 20 GLN HB2 H 1 2.427 . . . . . . . 21 GLN HB1 . 16215 1 238 . 1 1 20 20 GLN HB3 H 1 2.044 . . . . . . . 21 GLN HB2 . 16215 1 239 . 1 1 20 20 GLN HE21 H 1 6.715 . . . . . . . 21 GLN HE21 . 16215 1 240 . 1 1 20 20 GLN HE22 H 1 7.974 . . . . . . . 21 GLN HE22 . 16215 1 241 . 1 1 20 20 GLN HG2 H 1 2.648 . . . . . . . 21 GLN HG1 . 16215 1 242 . 1 1 20 20 GLN HG3 H 1 2.245 . . . . . . . 21 GLN HG2 . 16215 1 243 . 1 1 20 20 GLN C C 13 176.540 . . . . . . . 21 GLN C . 16215 1 244 . 1 1 20 20 GLN CA C 13 59.480 . . . . . . . 21 GLN CA . 16215 1 245 . 1 1 20 20 GLN CB C 13 29.461 . . . . . . . 21 GLN CB . 16215 1 246 . 1 1 20 20 GLN CG C 13 34.026 . . . . . . . 21 GLN CG . 16215 1 247 . 1 1 20 20 GLN N N 15 123.119 . . . . . . . 21 GLN N . 16215 1 248 . 1 1 20 20 GLN NE2 N 15 116.794 . . . . . . . 21 GLN NE2 . 16215 1 249 . 1 1 21 21 CYS H H 1 8.456 . . . . . . . 22 CYS HN . 16215 1 250 . 1 1 21 21 CYS HA H 1 4.303 . . . . . . . 22 CYS HA . 16215 1 251 . 1 1 21 21 CYS HB2 H 1 2.851 . . . . . . . 22 CYS HB1 . 16215 1 252 . 1 1 21 21 CYS HB3 H 1 2.520 . . . . . . . 22 CYS HB2 . 16215 1 253 . 1 1 21 21 CYS C C 13 175.969 . . . . . . . 22 CYS C . 16215 1 254 . 1 1 21 21 CYS CA C 13 58.450 . . . . . . . 22 CYS CA . 16215 1 255 . 1 1 21 21 CYS CB C 13 38.774 . . . . . . . 22 CYS CB . 16215 1 256 . 1 1 21 21 CYS N N 15 119.290 . . . . . . . 22 CYS N . 16215 1 257 . 1 1 22 22 ASN H H 1 7.942 . . . . . . . 23 ASN HN . 16215 1 258 . 1 1 22 22 ASN HA H 1 3.835 . . . . . . . 23 ASN HA . 16215 1 259 . 1 1 22 22 ASN HB2 H 1 3.032 . . . . . . . 23 ASN HB1 . 16215 1 260 . 1 1 22 22 ASN HB3 H 1 2.731 . . . . . . . 23 ASN HB2 . 16215 1 261 . 1 1 22 22 ASN HD21 H 1 6.748 . . . . . . . 23 ASN HD21 . 16215 1 262 . 1 1 22 22 ASN HD22 H 1 7.372 . . . . . . . 23 ASN HD22 . 16215 1 263 . 1 1 22 22 ASN C C 13 175.933 . . . . . . . 23 ASN C . 16215 1 264 . 1 1 22 22 ASN CA C 13 57.711 . . . . . . . 23 ASN CA . 16215 1 265 . 1 1 22 22 ASN CB C 13 39.241 . . . . . . . 23 ASN CB . 16215 1 266 . 1 1 22 22 ASN N N 15 119.011 . . . . . . . 23 ASN N . 16215 1 267 . 1 1 22 22 ASN ND2 N 15 112.289 . . . . . . . 23 ASN ND2 . 16215 1 268 . 1 1 23 23 TYR H H 1 8.095 . . . . . . . 24 TYR HN . 16215 1 269 . 1 1 23 23 TYR HA H 1 3.954 . . . . . . . 24 TYR HA . 16215 1 270 . 1 1 23 23 TYR HB2 H 1 3.198 . . . . . . . 24 TYR HB1 . 16215 1 271 . 1 1 23 23 TYR HB3 H 1 3.126 . . . . . . . 24 TYR HB2 . 16215 1 272 . 1 1 23 23 TYR HD1 H 1 7.193 . . . . . . . 24 TYR HD1 . 16215 1 273 . 1 1 23 23 TYR HE1 H 1 6.851 . . . . . . . 24 TYR HE1 . 16215 1 274 . 1 1 23 23 TYR C C 13 178.0 . . . . . . . 24 TYR C . 16215 1 275 . 1 1 23 23 TYR CA C 13 61.550 . . . . . . . 24 TYR CA . 16215 1 276 . 1 1 23 23 TYR CB C 13 38.378 . . . . . . . 24 TYR CB . 16215 1 277 . 1 1 23 23 TYR CD1 C 13 133.384 . . . . . . . 24 TYR CD1 . 16215 1 278 . 1 1 23 23 TYR CE1 C 13 118.453 . . . . . . . 24 TYR CE1 . 16215 1 279 . 1 1 23 23 TYR N N 15 118.178 . . . . . . . 24 TYR N . 16215 1 280 . 1 1 24 24 ASP H H 1 9.057 . . . . . . . 25 ASP HN . 16215 1 281 . 1 1 24 24 ASP HA H 1 4.650 . . . . . . . 25 ASP HA . 16215 1 282 . 1 1 24 24 ASP HB2 H 1 3.160 . . . . . . . 25 ASP HB1 . 16215 1 283 . 1 1 24 24 ASP HB3 H 1 2.823 . . . . . . . 25 ASP HB2 . 16215 1 284 . 1 1 24 24 ASP C C 13 179.987 . . . . . . . 25 ASP C . 16215 1 285 . 1 1 24 24 ASP CA C 13 57.943 . . . . . . . 25 ASP CA . 16215 1 286 . 1 1 24 24 ASP CB C 13 40.520 . . . . . . . 25 ASP CB . 16215 1 287 . 1 1 24 24 ASP N N 15 120.031 . . . . . . . 25 ASP N . 16215 1 288 . 1 1 25 25 CYS H H 1 9.282 . . . . . . . 26 CYS HN . 16215 1 289 . 1 1 25 25 CYS HA H 1 4.128 . . . . . . . 26 CYS HA . 16215 1 290 . 1 1 25 25 CYS HB2 H 1 2.889 . . . . . . . 26 CYS HB1 . 16215 1 291 . 1 1 25 25 CYS HB3 H 1 2.298 . . . . . . . 26 CYS HB2 . 16215 1 292 . 1 1 25 25 CYS C C 13 177.844 . . . . . . . 26 CYS C . 16215 1 293 . 1 1 25 25 CYS CA C 13 60.587 . . . . . . . 26 CYS CA . 16215 1 294 . 1 1 25 25 CYS CB C 13 36.855 . . . . . . . 26 CYS CB . 16215 1 295 . 1 1 25 25 CYS N N 15 120.278 . . . . . . . 26 CYS N . 16215 1 296 . 1 1 26 26 LYS H H 1 7.655 . . . . . . . 27 LYS HN . 16215 1 297 . 1 1 26 26 LYS HA H 1 4.080 . . . . . . . 27 LYS HA . 16215 1 298 . 1 1 26 26 LYS HB2 H 1 1.703 . . . . . . . 27 LYS HB# . 16215 1 299 . 1 1 26 26 LYS HB3 H 1 1.703 . . . . . . . 27 LYS HB# . 16215 1 300 . 1 1 26 26 LYS HD2 H 1 1.637 . . . . . . . 27 LYS HD1 . 16215 1 301 . 1 1 26 26 LYS HD3 H 1 1.533 . . . . . . . 27 LYS HD2 . 16215 1 302 . 1 1 26 26 LYS HE2 H 1 2.972 . . . . . . . 27 LYS HE# . 16215 1 303 . 1 1 26 26 LYS HE3 H 1 2.972 . . . . . . . 27 LYS HE# . 16215 1 304 . 1 1 26 26 LYS HG2 H 1 1.431 . . . . . . . 27 LYS HG1 . 16215 1 305 . 1 1 26 26 LYS HG3 H 1 1.127 . . . . . . . 27 LYS HG2 . 16215 1 306 . 1 1 26 26 LYS C C 13 178.951 . . . . . . . 27 LYS C . 16215 1 307 . 1 1 26 26 LYS CA C 13 59.282 . . . . . . . 27 LYS CA . 16215 1 308 . 1 1 26 26 LYS CB C 13 32.501 . . . . . . . 27 LYS CB . 16215 1 309 . 1 1 26 26 LYS CD C 13 29.787 . . . . . . . 27 LYS CD . 16215 1 310 . 1 1 26 26 LYS CE C 13 41.583 . . . . . . . 27 LYS CE . 16215 1 311 . 1 1 26 26 LYS CG C 13 24.306 . . . . . . . 27 LYS CG . 16215 1 312 . 1 1 26 26 LYS N N 15 120.127 . . . . . . . 27 LYS N . 16215 1 313 . 1 1 27 27 LEU H H 1 8.262 . . . . . . . 28 LEU HN . 16215 1 314 . 1 1 27 27 LEU HA H 1 4.065 . . . . . . . 28 LEU HA . 16215 1 315 . 1 1 27 27 LEU HB2 H 1 1.641 . . . . . . . 28 LEU HB1 . 16215 1 316 . 1 1 27 27 LEU HB3 H 1 1.511 . . . . . . . 28 LEU HB2 . 16215 1 317 . 1 1 27 27 LEU HD11 H 1 0.802 . . . . . . . 28 LEU HD1# . 16215 1 318 . 1 1 27 27 LEU HD12 H 1 0.802 . . . . . . . 28 LEU HD1# . 16215 1 319 . 1 1 27 27 LEU HD13 H 1 0.802 . . . . . . . 28 LEU HD1# . 16215 1 320 . 1 1 27 27 LEU HD21 H 1 0.835 . . . . . . . 28 LEU HD2# . 16215 1 321 . 1 1 27 27 LEU HD22 H 1 0.835 . . . . . . . 28 LEU HD2# . 16215 1 322 . 1 1 27 27 LEU HD23 H 1 0.835 . . . . . . . 28 LEU HD2# . 16215 1 323 . 1 1 27 27 LEU HG H 1 1.601 . . . . . . . 28 LEU HG . 16215 1 324 . 1 1 27 27 LEU C C 13 178.576 . . . . . . . 28 LEU C . 16215 1 325 . 1 1 27 27 LEU CA C 13 57.494 . . . . . . . 28 LEU CA . 16215 1 326 . 1 1 27 27 LEU CB C 13 42.289 . . . . . . . 28 LEU CB . 16215 1 327 . 1 1 27 27 LEU CD1 C 13 23.910 . . . . . . . 28 LEU CD1 . 16215 1 328 . 1 1 27 27 LEU CD2 C 13 24.279 . . . . . . . 28 LEU CD2 . 16215 1 329 . 1 1 27 27 LEU CG C 13 27.117 . . . . . . . 28 LEU CG . 16215 1 330 . 1 1 27 27 LEU N N 15 120.123 . . . . . . . 28 LEU N . 16215 1 331 . 1 1 28 28 ASP H H 1 8.974 . . . . . . . 29 ASP HN . 16215 1 332 . 1 1 28 28 ASP HA H 1 4.510 . . . . . . . 29 ASP HA . 16215 1 333 . 1 1 28 28 ASP HB2 H 1 3.012 . . . . . . . 29 ASP HB1 . 16215 1 334 . 1 1 28 28 ASP HB3 H 1 2.797 . . . . . . . 29 ASP HB2 . 16215 1 335 . 1 1 28 28 ASP C C 13 178.451 . . . . . . . 29 ASP C . 16215 1 336 . 1 1 28 28 ASP CA C 13 56.106 . . . . . . . 29 ASP CA . 16215 1 337 . 1 1 28 28 ASP CB C 13 40.546 . . . . . . . 29 ASP CB . 16215 1 338 . 1 1 28 28 ASP N N 15 117.057 . . . . . . . 29 ASP N . 16215 1 339 . 1 1 29 29 LYS H H 1 6.616 . . . . . . . 30 LYS HN . 16215 1 340 . 1 1 29 29 LYS HA H 1 4.498 . . . . . . . 30 LYS HA . 16215 1 341 . 1 1 29 29 LYS HB2 H 1 2.326 . . . . . . . 30 LYS HB1 . 16215 1 342 . 1 1 29 29 LYS HB3 H 1 2.250 . . . . . . . 30 LYS HB2 . 16215 1 343 . 1 1 29 29 LYS HD2 H 1 1.242 . . . . . . . 30 LYS HD# . 16215 1 344 . 1 1 29 29 LYS HD3 H 1 1.242 . . . . . . . 30 LYS HD# . 16215 1 345 . 1 1 29 29 LYS HE2 H 1 2.174 . . . . . . . 30 LYS HE1 . 16215 1 346 . 1 1 29 29 LYS HE3 H 1 1.543 . . . . . . . 30 LYS HE2 . 16215 1 347 . 1 1 29 29 LYS HG2 H 1 1.196 . . . . . . . 30 LYS HG1 . 16215 1 348 . 1 1 29 29 LYS HG3 H 1 0.861 . . . . . . . 30 LYS HG2 . 16215 1 349 . 1 1 29 29 LYS C C 13 176.862 . . . . . . . 30 LYS C . 16215 1 350 . 1 1 29 29 LYS CA C 13 53.238 . . . . . . . 30 LYS CA . 16215 1 351 . 1 1 29 29 LYS CB C 13 31.763 . . . . . . . 30 LYS CB . 16215 1 352 . 1 1 29 29 LYS CD C 13 27.726 . . . . . . . 30 LYS CD . 16215 1 353 . 1 1 29 29 LYS CE C 13 41.224 . . . . . . . 30 LYS CE . 16215 1 354 . 1 1 29 29 LYS CG C 13 24.530 . . . . . . . 30 LYS CG . 16215 1 355 . 1 1 29 29 LYS N N 15 112.334 . . . . . . . 30 LYS N . 16215 1 356 . 1 1 30 30 HIS H H 1 7.020 . . . . . . . 31 HIS HN . 16215 1 357 . 1 1 30 30 HIS HA H 1 4.567 . . . . . . . 31 HIS HA . 16215 1 358 . 1 1 30 30 HIS HB2 H 1 3.522 . . . . . . . 31 HIS HB# . 16215 1 359 . 1 1 30 30 HIS HB3 H 1 3.522 . . . . . . . 31 HIS HB# . 16215 1 360 . 1 1 30 30 HIS HD2 H 1 7.218 . . . . . . . 31 HIS HD2 . 16215 1 361 . 1 1 30 30 HIS HE1 H 1 8.589 . . . . . . . 31 HIS HE1 . 16215 1 362 . 1 1 30 30 HIS C C 13 174.040 . . . . . . . 31 HIS C . 16215 1 363 . 1 1 30 30 HIS CA C 13 56.330 . . . . . . . 31 HIS CA . 16215 1 364 . 1 1 30 30 HIS CB C 13 25.776 . . . . . . . 31 HIS CB . 16215 1 365 . 1 1 30 30 HIS CD2 C 13 119.982 . . . . . . . 31 HIS CD2 . 16215 1 366 . 1 1 30 30 HIS CE1 C 13 136.419 . . . . . . . 31 HIS CE1 . 16215 1 367 . 1 1 30 30 HIS N N 15 113.215 . . . . . . . 31 HIS N . 16215 1 368 . 1 1 31 31 ALA H H 1 7.642 . . . . . . . 32 ALA HN . 16215 1 369 . 1 1 31 31 ALA HA H 1 4.093 . . . . . . . 32 ALA HA . 16215 1 370 . 1 1 31 31 ALA HB1 H 1 0.550 . . . . . . . 32 ALA HB# . 16215 1 371 . 1 1 31 31 ALA HB2 H 1 0.550 . . . . . . . 32 ALA HB# . 16215 1 372 . 1 1 31 31 ALA HB3 H 1 0.550 . . . . . . . 32 ALA HB# . 16215 1 373 . 1 1 31 31 ALA C C 13 175.540 . . . . . . . 32 ALA C . 16215 1 374 . 1 1 31 31 ALA CA C 13 50.622 . . . . . . . 32 ALA CA . 16215 1 375 . 1 1 31 31 ALA CB C 13 19.182 . . . . . . . 32 ALA CB . 16215 1 376 . 1 1 31 31 ALA N N 15 120.342 . . . . . . . 32 ALA N . 16215 1 377 . 1 1 32 32 ARG H H 1 8.245 . . . . . . . 33 ARG HN . 16215 1 378 . 1 1 32 32 ARG HA H 1 4.150 . . . . . . . 33 ARG HA . 16215 1 379 . 1 1 32 32 ARG HB2 H 1 1.512 . . . . . . . 33 ARG HB1 . 16215 1 380 . 1 1 32 32 ARG HB3 H 1 1.397 . . . . . . . 33 ARG HB2 . 16215 1 381 . 1 1 32 32 ARG HD2 H 1 2.644 . . . . . . . 33 ARG HD1 . 16215 1 382 . 1 1 32 32 ARG HD3 H 1 2.479 . . . . . . . 33 ARG HD2 . 16215 1 383 . 1 1 32 32 ARG HE H 1 6.953 . . . . . . . 33 ARG HE . 16215 1 384 . 1 1 32 32 ARG HG2 H 1 1.450 . . . . . . . 33 ARG HG1 . 16215 1 385 . 1 1 32 32 ARG HG3 H 1 1.326 . . . . . . . 33 ARG HG2 . 16215 1 386 . 1 1 32 32 ARG C C 13 176.737 . . . . . . . 33 ARG C . 16215 1 387 . 1 1 32 32 ARG CA C 13 57.842 . . . . . . . 33 ARG CA . 16215 1 388 . 1 1 32 32 ARG CB C 13 30.644 . . . . . . . 33 ARG CB . 16215 1 389 . 1 1 32 32 ARG CD C 13 43.060 . . . . . . . 33 ARG CD . 16215 1 390 . 1 1 32 32 ARG CG C 13 27.716 . . . . . . . 33 ARG CG . 16215 1 391 . 1 1 32 32 ARG N N 15 116.864 . . . . . . . 33 ARG N . 16215 1 392 . 1 1 32 32 ARG NE N 15 116.754 . . . . . . . 33 ARG NE . 16215 1 393 . 1 1 33 33 SER H H 1 7.993 . . . . . . . 34 SER HN . 16215 1 394 . 1 1 33 33 SER HA H 1 4.614 . . . . . . . 34 SER HA . 16215 1 395 . 1 1 33 33 SER HB2 H 1 4.126 . . . . . . . 34 SER HB1 . 16215 1 396 . 1 1 33 33 SER HB3 H 1 3.975 . . . . . . . 34 SER HB2 . 16215 1 397 . 1 1 33 33 SER CA C 13 57.943 . . . . . . . 34 SER CA . 16215 1 398 . 1 1 33 33 SER CB C 13 65.202 . . . . . . . 34 SER CB . 16215 1 399 . 1 1 33 33 SER N N 15 109.427 . . . . . . . 34 SER N . 16215 1 400 . 1 1 34 34 GLY H H 1 8.600 . . . . . . . 35 GLY HN . 16215 1 401 . 1 1 34 34 GLY HA2 H 1 4.034 . . . . . . . 35 GLY HA1 . 16215 1 402 . 1 1 34 34 GLY HA3 H 1 4.822 . . . . . . . 35 GLY HA2 . 16215 1 403 . 1 1 34 34 GLY C C 13 171.005 . . . . . . . 35 GLY C . 16215 1 404 . 1 1 34 34 GLY CA C 13 46.999 . . . . . . . 35 GLY CA . 16215 1 405 . 1 1 34 34 GLY N N 15 107.678 . . . . . . . 35 GLY N . 16215 1 406 . 1 1 35 35 GLU H H 1 8.265 . . . . . . . 36 GLU HN . 16215 1 407 . 1 1 35 35 GLU HA H 1 4.268 . . . . . . . 36 GLU HA . 16215 1 408 . 1 1 35 35 GLU HB2 H 1 2.019 . . . . . . . 36 GLU HB1 . 16215 1 409 . 1 1 35 35 GLU HB3 H 1 1.833 . . . . . . . 36 GLU HB2 . 16215 1 410 . 1 1 35 35 GLU HG2 H 1 2.024 . . . . . . . 36 GLU HG# . 16215 1 411 . 1 1 35 35 GLU HG3 H 1 2.024 . . . . . . . 36 GLU HG# . 16215 1 412 . 1 1 35 35 GLU C C 13 174.344 . . . . . . . 36 GLU C . 16215 1 413 . 1 1 35 35 GLU CA C 13 55.486 . . . . . . . 36 GLU CA . 16215 1 414 . 1 1 35 35 GLU CB C 13 32.755 . . . . . . . 36 GLU CB . 16215 1 415 . 1 1 35 35 GLU CG C 13 35.016 . . . . . . . 36 GLU CG . 16215 1 416 . 1 1 35 35 GLU N N 15 118.950 . . . . . . . 36 GLU N . 16215 1 417 . 1 1 36 36 CYS H H 1 8.769 . . . . . . . 37 CYS HN . 16215 1 418 . 1 1 36 36 CYS HA H 1 6.123 . . . . . . . 37 CYS HA . 16215 1 419 . 1 1 36 36 CYS HB2 H 1 3.676 . . . . . . . 37 CYS HB1 . 16215 1 420 . 1 1 36 36 CYS HB3 H 1 2.517 . . . . . . . 37 CYS HB2 . 16215 1 421 . 1 1 36 36 CYS C C 13 173.790 . . . . . . . 37 CYS C . 16215 1 422 . 1 1 36 36 CYS CA C 13 56.460 . . . . . . . 37 CYS CA . 16215 1 423 . 1 1 36 36 CYS CB C 13 46.021 . . . . . . . 37 CYS CB . 16215 1 424 . 1 1 36 36 CYS N N 15 120.587 . . . . . . . 37 CYS N . 16215 1 425 . 1 1 37 37 PHE H H 1 9.015 . . . . . . . 38 PHE HN . 16215 1 426 . 1 1 37 37 PHE HA H 1 4.711 . . . . . . . 38 PHE HA . 16215 1 427 . 1 1 37 37 PHE HB2 H 1 3.135 . . . . . . . 38 PHE HB1 . 16215 1 428 . 1 1 37 37 PHE HB3 H 1 2.731 . . . . . . . 38 PHE HB2 . 16215 1 429 . 1 1 37 37 PHE HD1 H 1 7.245 . . . . . . . 38 PHE HD1 . 16215 1 430 . 1 1 37 37 PHE HE1 H 1 7.327 . . . . . . . 38 PHE HE1 . 16215 1 431 . 1 1 37 37 PHE HZ H 1 7.212 . . . . . . . 38 PHE HZ . 16215 1 432 . 1 1 37 37 PHE C C 13 175.183 . . . . . . . 38 PHE C . 16215 1 433 . 1 1 37 37 PHE CA C 13 56.650 . . . . . . . 38 PHE CA . 16215 1 434 . 1 1 37 37 PHE CB C 13 43.538 . . . . . . . 38 PHE CB . 16215 1 435 . 1 1 37 37 PHE CD1 C 13 132.558 . . . . . . . 38 PHE CD1 . 16215 1 436 . 1 1 37 37 PHE CE1 C 13 131.584 . . . . . . . 38 PHE CE1 . 16215 1 437 . 1 1 37 37 PHE CZ C 13 129.763 . . . . . . . 38 PHE CZ . 16215 1 438 . 1 1 37 37 PHE N N 15 121.213 . . . . . . . 38 PHE N . 16215 1 439 . 1 1 38 38 TYR H H 1 8.613 . . . . . . . 39 TYR HN . 16215 1 440 . 1 1 38 38 TYR HA H 1 4.902 . . . . . . . 39 TYR HA . 16215 1 441 . 1 1 38 38 TYR HB2 H 1 2.853 . . . . . . . 39 TYR HB# . 16215 1 442 . 1 1 38 38 TYR HB3 H 1 2.853 . . . . . . . 39 TYR HB# . 16215 1 443 . 1 1 38 38 TYR HD1 H 1 6.893 . . . . . . . 39 TYR HD1 . 16215 1 444 . 1 1 38 38 TYR HE1 H 1 6.795 . . . . . . . 39 TYR HE1 . 16215 1 445 . 1 1 38 38 TYR C C 13 176.790 . . . . . . . 39 TYR C . 16215 1 446 . 1 1 38 38 TYR CA C 13 58.603 . . . . . . . 39 TYR CA . 16215 1 447 . 1 1 38 38 TYR CB C 13 40.278 . . . . . . . 39 TYR CB . 16215 1 448 . 1 1 38 38 TYR CD1 C 13 133.055 . . . . . . . 39 TYR CD1 . 16215 1 449 . 1 1 38 38 TYR CE1 C 13 118.721 . . . . . . . 39 TYR CE1 . 16215 1 450 . 1 1 38 38 TYR N N 15 121.761 . . . . . . . 39 TYR N . 16215 1 451 . 1 1 39 39 ASP H H 1 8.588 . . . . . . . 40 ASP HN . 16215 1 452 . 1 1 39 39 ASP HA H 1 4.731 . . . . . . . 40 ASP HA . 16215 1 453 . 1 1 39 39 ASP HB2 H 1 3.324 . . . . . . . 40 ASP HB1 . 16215 1 454 . 1 1 39 39 ASP HB3 H 1 2.763 . . . . . . . 40 ASP HB2 . 16215 1 455 . 1 1 39 39 ASP C C 13 178.683 . . . . . . . 40 ASP C . 16215 1 456 . 1 1 39 39 ASP CA C 13 52.303 . . . . . . . 40 ASP CA . 16215 1 457 . 1 1 39 39 ASP CB C 13 41.459 . . . . . . . 40 ASP CB . 16215 1 458 . 1 1 39 39 ASP N N 15 123.359 . . . . . . . 40 ASP N . 16215 1 459 . 1 1 40 40 GLU H H 1 9.025 . . . . . . . 41 GLU HN . 16215 1 460 . 1 1 40 40 GLU HA H 1 4.186 . . . . . . . 41 GLU HA . 16215 1 461 . 1 1 40 40 GLU HB2 H 1 2.137 . . . . . . . 41 GLU HB# . 16215 1 462 . 1 1 40 40 GLU HB3 H 1 2.137 . . . . . . . 41 GLU HB# . 16215 1 463 . 1 1 40 40 GLU HG2 H 1 2.369 . . . . . . . 41 GLU HG# . 16215 1 464 . 1 1 40 40 GLU HG3 H 1 2.369 . . . . . . . 41 GLU HG# . 16215 1 465 . 1 1 40 40 GLU C C 13 177.505 . . . . . . . 41 GLU C . 16215 1 466 . 1 1 40 40 GLU CA C 13 59.022 . . . . . . . 41 GLU CA . 16215 1 467 . 1 1 40 40 GLU CB C 13 28.874 . . . . . . . 41 GLU CB . 16215 1 468 . 1 1 40 40 GLU CG C 13 36.096 . . . . . . . 41 GLU CG . 16215 1 469 . 1 1 40 40 GLU N N 15 118.164 . . . . . . . 41 GLU N . 16215 1 470 . 1 1 41 41 LYS H H 1 8.121 . . . . . . . 42 LYS HN . 16215 1 471 . 1 1 41 41 LYS HA H 1 4.403 . . . . . . . 42 LYS HA . 16215 1 472 . 1 1 41 41 LYS HB2 H 1 2.051 . . . . . . . 42 LYS HB1 . 16215 1 473 . 1 1 41 41 LYS HB3 H 1 1.806 . . . . . . . 42 LYS HB2 . 16215 1 474 . 1 1 41 41 LYS HD2 H 1 1.697 . . . . . . . 42 LYS HD1 . 16215 1 475 . 1 1 41 41 LYS HD3 H 1 1.669 . . . . . . . 42 LYS HD2 . 16215 1 476 . 1 1 41 41 LYS HE2 H 1 3.009 . . . . . . . 42 LYS HE# . 16215 1 477 . 1 1 41 41 LYS HE3 H 1 3.009 . . . . . . . 42 LYS HE# . 16215 1 478 . 1 1 41 41 LYS HG2 H 1 1.448 . . . . . . . 42 LYS HG1 . 16215 1 479 . 1 1 41 41 LYS HG3 H 1 1.375 . . . . . . . 42 LYS HG2 . 16215 1 480 . 1 1 41 41 LYS C C 13 175.505 . . . . . . . 42 LYS C . 16215 1 481 . 1 1 41 41 LYS CA C 13 55.502 . . . . . . . 42 LYS CA . 16215 1 482 . 1 1 41 41 LYS CB C 13 31.998 . . . . . . . 42 LYS CB . 16215 1 483 . 1 1 41 41 LYS CD C 13 28.875 . . . . . . . 42 LYS CD . 16215 1 484 . 1 1 41 41 LYS CE C 13 42.232 . . . . . . . 42 LYS CE . 16215 1 485 . 1 1 41 41 LYS CG C 13 25.354 . . . . . . . 42 LYS CG . 16215 1 486 . 1 1 41 41 LYS N N 15 120.189 . . . . . . . 42 LYS N . 16215 1 487 . 1 1 42 42 ARG H H 1 8.292 . . . . . . . 43 ARG HN . 16215 1 488 . 1 1 42 42 ARG HA H 1 3.620 . . . . . . . 43 ARG HA . 16215 1 489 . 1 1 42 42 ARG HB2 H 1 2.045 . . . . . . . 43 ARG HB# . 16215 1 490 . 1 1 42 42 ARG HB3 H 1 2.045 . . . . . . . 43 ARG HB# . 16215 1 491 . 1 1 42 42 ARG HD2 H 1 3.046 . . . . . . . 43 ARG HD# . 16215 1 492 . 1 1 42 42 ARG HD3 H 1 3.046 . . . . . . . 43 ARG HD# . 16215 1 493 . 1 1 42 42 ARG HE H 1 6.890 . . . . . . . 43 ARG HE . 16215 1 494 . 1 1 42 42 ARG HG2 H 1 1.506 . . . . . . . 43 ARG HG1 . 16215 1 495 . 1 1 42 42 ARG HG3 H 1 1.450 . . . . . . . 43 ARG HG2 . 16215 1 496 . 1 1 42 42 ARG C C 13 175.094 . . . . . . . 43 ARG C . 16215 1 497 . 1 1 42 42 ARG CA C 13 57.501 . . . . . . . 43 ARG CA . 16215 1 498 . 1 1 42 42 ARG CB C 13 26.418 . . . . . . . 43 ARG CB . 16215 1 499 . 1 1 42 42 ARG CD C 13 42.522 . . . . . . . 43 ARG CD . 16215 1 500 . 1 1 42 42 ARG CG C 13 27.215 . . . . . . . 43 ARG CG . 16215 1 501 . 1 1 42 42 ARG N N 15 113.669 . . . . . . . 43 ARG N . 16215 1 502 . 1 1 42 42 ARG NE N 15 115.766 . . . . . . . 43 ARG NE . 16215 1 503 . 1 1 43 43 ASN H H 1 8.711 . . . . . . . 44 ASN HN . 16215 1 504 . 1 1 43 43 ASN HA H 1 4.954 . . . . . . . 44 ASN HA . 16215 1 505 . 1 1 43 43 ASN HB2 H 1 2.953 . . . . . . . 44 ASN HB1 . 16215 1 506 . 1 1 43 43 ASN HB3 H 1 2.670 . . . . . . . 44 ASN HB2 . 16215 1 507 . 1 1 43 43 ASN HD21 H 1 6.941 . . . . . . . 44 ASN HD21 . 16215 1 508 . 1 1 43 43 ASN HD22 H 1 8.154 . . . . . . . 44 ASN HD22 . 16215 1 509 . 1 1 43 43 ASN C C 13 175.023 . . . . . . . 44 ASN C . 16215 1 510 . 1 1 43 43 ASN CA C 13 52.789 . . . . . . . 44 ASN CA . 16215 1 511 . 1 1 43 43 ASN CB C 13 39.260 . . . . . . . 44 ASN CB . 16215 1 512 . 1 1 43 43 ASN N N 15 118.342 . . . . . . . 44 ASN N . 16215 1 513 . 1 1 43 43 ASN ND2 N 15 116.190 . . . . . . . 44 ASN ND2 . 16215 1 514 . 1 1 44 44 LEU H H 1 8.459 . . . . . . . 45 LEU HN . 16215 1 515 . 1 1 44 44 LEU HA H 1 4.195 . . . . . . . 45 LEU HA . 16215 1 516 . 1 1 44 44 LEU HB2 H 1 1.500 . . . . . . . 45 LEU HB1 . 16215 1 517 . 1 1 44 44 LEU HB3 H 1 1.260 . . . . . . . 45 LEU HB2 . 16215 1 518 . 1 1 44 44 LEU HD11 H 1 0.291 . . . . . . . 45 LEU HD1# . 16215 1 519 . 1 1 44 44 LEU HD12 H 1 0.291 . . . . . . . 45 LEU HD1# . 16215 1 520 . 1 1 44 44 LEU HD13 H 1 0.291 . . . . . . . 45 LEU HD1# . 16215 1 521 . 1 1 44 44 LEU HD21 H 1 0.415 . . . . . . . 45 LEU HD2# . 16215 1 522 . 1 1 44 44 LEU HD22 H 1 0.415 . . . . . . . 45 LEU HD2# . 16215 1 523 . 1 1 44 44 LEU HD23 H 1 0.415 . . . . . . . 45 LEU HD2# . 16215 1 524 . 1 1 44 44 LEU HG H 1 1.287 . . . . . . . 45 LEU HG . 16215 1 525 . 1 1 44 44 LEU C C 13 175.701 . . . . . . . 45 LEU C . 16215 1 526 . 1 1 44 44 LEU CA C 13 55.116 . . . . . . . 45 LEU CA . 16215 1 527 . 1 1 44 44 LEU CB C 13 43.239 . . . . . . . 45 LEU CB . 16215 1 528 . 1 1 44 44 LEU CD1 C 13 23.147 . . . . . . . 45 LEU CD1 . 16215 1 529 . 1 1 44 44 LEU CD2 C 13 25.033 . . . . . . . 45 LEU CD2 . 16215 1 530 . 1 1 44 44 LEU CG C 13 26.567 . . . . . . . 45 LEU CG . 16215 1 531 . 1 1 44 44 LEU N N 15 126.152 . . . . . . . 45 LEU N . 16215 1 532 . 1 1 45 45 GLN H H 1 8.451 . . . . . . . 46 GLN HN . 16215 1 533 . 1 1 45 45 GLN HA H 1 4.695 . . . . . . . 46 GLN HA . 16215 1 534 . 1 1 45 45 GLN HB2 H 1 2.053 . . . . . . . 46 GLN HB1 . 16215 1 535 . 1 1 45 45 GLN HB3 H 1 1.875 . . . . . . . 46 GLN HB2 . 16215 1 536 . 1 1 45 45 GLN HE21 H 1 6.686 . . . . . . . 46 GLN HE21 . 16215 1 537 . 1 1 45 45 GLN HE22 H 1 7.402 . . . . . . . 46 GLN HE22 . 16215 1 538 . 1 1 45 45 GLN HG2 H 1 2.313 . . . . . . . 46 GLN HG# . 16215 1 539 . 1 1 45 45 GLN HG3 H 1 2.313 . . . . . . . 46 GLN HG# . 16215 1 540 . 1 1 45 45 GLN C C 13 174.683 . . . . . . . 46 GLN C . 16215 1 541 . 1 1 45 45 GLN CA C 13 53.895 . . . . . . . 46 GLN CA . 16215 1 542 . 1 1 45 45 GLN CB C 13 32.581 . . . . . . . 46 GLN CB . 16215 1 543 . 1 1 45 45 GLN CG C 13 33.159 . . . . . . . 46 GLN CG . 16215 1 544 . 1 1 45 45 GLN N N 15 120.724 . . . . . . . 46 GLN N . 16215 1 545 . 1 1 45 45 GLN NE2 N 15 110.139 . . . . . . . 46 GLN NE2 . 16215 1 546 . 1 1 46 46 CYS H H 1 9.183 . . . . . . . 47 CYS HN . 16215 1 547 . 1 1 46 46 CYS HA H 1 4.814 . . . . . . . 47 CYS HA . 16215 1 548 . 1 1 46 46 CYS HB2 H 1 2.510 . . . . . . . 47 CYS HB1 . 16215 1 549 . 1 1 46 46 CYS HB3 H 1 1.676 . . . . . . . 47 CYS HB2 . 16215 1 550 . 1 1 46 46 CYS C C 13 172.094 . . . . . . . 47 CYS C . 16215 1 551 . 1 1 46 46 CYS CA C 13 55.054 . . . . . . . 47 CYS CA . 16215 1 552 . 1 1 46 46 CYS CB C 13 38.177 . . . . . . . 47 CYS CB . 16215 1 553 . 1 1 46 46 CYS N N 15 122.173 . . . . . . . 47 CYS N . 16215 1 554 . 1 1 47 47 ILE H H 1 8.712 . . . . . . . 48 ILE HN . 16215 1 555 . 1 1 47 47 ILE HA H 1 4.336 . . . . . . . 48 ILE HA . 16215 1 556 . 1 1 47 47 ILE HB H 1 2.138 . . . . . . . 48 ILE HB . 16215 1 557 . 1 1 47 47 ILE HD11 H 1 0.722 . . . . . . . 48 ILE HD1# . 16215 1 558 . 1 1 47 47 ILE HD12 H 1 0.722 . . . . . . . 48 ILE HD1# . 16215 1 559 . 1 1 47 47 ILE HD13 H 1 0.722 . . . . . . . 48 ILE HD1# . 16215 1 560 . 1 1 47 47 ILE HG12 H 1 1.136 . . . . . . . 48 ILE HG11 . 16215 1 561 . 1 1 47 47 ILE HG13 H 1 1.594 . . . . . . . 48 ILE HG12 . 16215 1 562 . 1 1 47 47 ILE HG21 H 1 0.758 . . . . . . . 48 ILE HG2# . 16215 1 563 . 1 1 47 47 ILE HG22 H 1 0.758 . . . . . . . 48 ILE HG2# . 16215 1 564 . 1 1 47 47 ILE HG23 H 1 0.758 . . . . . . . 48 ILE HG2# . 16215 1 565 . 1 1 47 47 ILE C C 13 175.826 . . . . . . . 48 ILE C . 16215 1 566 . 1 1 47 47 ILE CA C 13 60.402 . . . . . . . 48 ILE CA . 16215 1 567 . 1 1 47 47 ILE CB C 13 38.345 . . . . . . . 48 ILE CB . 16215 1 568 . 1 1 47 47 ILE CD1 C 13 12.294 . . . . . . . 48 ILE CD1 . 16215 1 569 . 1 1 47 47 ILE CG1 C 13 27.705 . . . . . . . 48 ILE CG1 . 16215 1 570 . 1 1 47 47 ILE CG2 C 13 18.044 . . . . . . . 48 ILE CG2 . 16215 1 571 . 1 1 47 47 ILE N N 15 129.422 . . . . . . . 48 ILE N . 16215 1 572 . 1 1 48 48 CYS H H 1 8.502 . . . . . . . 49 CYS HN . 16215 1 573 . 1 1 48 48 CYS HA H 1 5.288 . . . . . . . 49 CYS HA . 16215 1 574 . 1 1 48 48 CYS HB2 H 1 2.653 . . . . . . . 49 CYS HB1 . 16215 1 575 . 1 1 48 48 CYS HB3 H 1 2.595 . . . . . . . 49 CYS HB2 . 16215 1 576 . 1 1 48 48 CYS C C 13 172.826 . . . . . . . 49 CYS C . 16215 1 577 . 1 1 48 48 CYS CA C 13 51.668 . . . . . . . 49 CYS CA . 16215 1 578 . 1 1 48 48 CYS CB C 13 35.926 . . . . . . . 49 CYS CB . 16215 1 579 . 1 1 48 48 CYS N N 15 126.245 . . . . . . . 49 CYS N . 16215 1 580 . 1 1 49 49 ASP H H 1 8.813 . . . . . . . 50 ASP HN . 16215 1 581 . 1 1 49 49 ASP HA H 1 5.472 . . . . . . . 50 ASP HA . 16215 1 582 . 1 1 49 49 ASP HB2 H 1 3.070 . . . . . . . 50 ASP HB1 . 16215 1 583 . 1 1 49 49 ASP HB3 H 1 2.304 . . . . . . . 50 ASP HB2 . 16215 1 584 . 1 1 49 49 ASP C C 13 176.290 . . . . . . . 50 ASP C . 16215 1 585 . 1 1 49 49 ASP CA C 13 52.489 . . . . . . . 50 ASP CA . 16215 1 586 . 1 1 49 49 ASP CB C 13 43.074 . . . . . . . 50 ASP CB . 16215 1 587 . 1 1 49 49 ASP N N 15 122.648 . . . . . . . 50 ASP N . 16215 1 588 . 1 1 50 50 TYR H H 1 9.651 . . . . . . . 51 TYR HN . 16215 1 589 . 1 1 50 50 TYR HA H 1 4.229 . . . . . . . 51 TYR HA . 16215 1 590 . 1 1 50 50 TYR HB2 H 1 3.453 . . . . . . . 51 TYR HB1 . 16215 1 591 . 1 1 50 50 TYR HB3 H 1 2.896 . . . . . . . 51 TYR HB2 . 16215 1 592 . 1 1 50 50 TYR HD1 H 1 7.326 . . . . . . . 51 TYR HD1 . 16215 1 593 . 1 1 50 50 TYR HE1 H 1 6.721 . . . . . . . 51 TYR HE1 . 16215 1 594 . 1 1 50 50 TYR C C 13 175.737 . . . . . . . 51 TYR C . 16215 1 595 . 1 1 50 50 TYR CA C 13 59.414 . . . . . . . 51 TYR CA . 16215 1 596 . 1 1 50 50 TYR CB C 13 38.721 . . . . . . . 51 TYR CB . 16215 1 597 . 1 1 50 50 TYR CD1 C 13 133.629 . . . . . . . 51 TYR CD1 . 16215 1 598 . 1 1 50 50 TYR CE1 C 13 118.328 . . . . . . . 51 TYR CE1 . 16215 1 599 . 1 1 50 50 TYR N N 15 125.389 . . . . . . . 51 TYR N . 16215 1 600 . 1 1 51 51 CYS H H 1 9.455 . . . . . . . 52 CYS HN . 16215 1 601 . 1 1 51 51 CYS HA H 1 4.438 . . . . . . . 52 CYS HA . 16215 1 602 . 1 1 51 51 CYS HB2 H 1 3.497 . . . . . . . 52 CYS HB1 . 16215 1 603 . 1 1 51 51 CYS HB3 H 1 3.124 . . . . . . . 52 CYS HB2 . 16215 1 604 . 1 1 51 51 CYS C C 13 173.183 . . . . . . . 52 CYS C . 16215 1 605 . 1 1 51 51 CYS CA C 13 55.035 . . . . . . . 52 CYS CA . 16215 1 606 . 1 1 51 51 CYS CB C 13 44.285 . . . . . . . 52 CYS CB . 16215 1 607 . 1 1 51 51 CYS N N 15 120.595 . . . . . . . 52 CYS N . 16215 1 608 . 1 1 52 52 GLU H H 1 8.351 . . . . . . . 53 GLU HN . 16215 1 609 . 1 1 52 52 GLU HA H 1 4.270 . . . . . . . 53 GLU HA . 16215 1 610 . 1 1 52 52 GLU HB2 H 1 1.985 . . . . . . . 53 GLU HB1 . 16215 1 611 . 1 1 52 52 GLU HB3 H 1 1.757 . . . . . . . 53 GLU HB2 . 16215 1 612 . 1 1 52 52 GLU HG2 H 1 2.242 . . . . . . . 53 GLU HG1 . 16215 1 613 . 1 1 52 52 GLU HG3 H 1 2.151 . . . . . . . 53 GLU HG2 . 16215 1 614 . 1 1 52 52 GLU C C 13 174.505 . . . . . . . 53 GLU C . 16215 1 615 . 1 1 52 52 GLU CA C 13 55.683 . . . . . . . 53 GLU CA . 16215 1 616 . 1 1 52 52 GLU CB C 13 31.225 . . . . . . . 53 GLU CB . 16215 1 617 . 1 1 52 52 GLU CG C 13 35.748 . . . . . . . 53 GLU CG . 16215 1 618 . 1 1 52 52 GLU N N 15 121.264 . . . . . . . 53 GLU N . 16215 1 619 . 1 1 53 53 TYR H H 1 7.722 . . . . . . . 54 TYR HN . 16215 1 620 . 1 1 53 53 TYR HA H 1 4.206 . . . . . . . 54 TYR HA . 16215 1 621 . 1 1 53 53 TYR HB2 H 1 3.132 . . . . . . . 54 TYR HB1 . 16215 1 622 . 1 1 53 53 TYR HB3 H 1 2.762 . . . . . . . 54 TYR HB2 . 16215 1 623 . 1 1 53 53 TYR HD1 H 1 7.146 . . . . . . . 54 TYR HD1 . 16215 1 624 . 1 1 53 53 TYR HE1 H 1 6.833 . . . . . . . 54 TYR HE1 . 16215 1 625 . 1 1 53 53 TYR CA C 13 59.467 . . . . . . . 54 TYR CA . 16215 1 626 . 1 1 53 53 TYR CB C 13 39.517 . . . . . . . 54 TYR CB . 16215 1 627 . 1 1 53 53 TYR CD1 C 13 133.529 . . . . . . . 54 TYR CD1 . 16215 1 628 . 1 1 53 53 TYR CE1 C 13 118.170 . . . . . . . 54 TYR CE1 . 16215 1 629 . 1 1 53 53 TYR N N 15 125.569 . . . . . . . 54 TYR N . 16215 1 stop_ save_