data_18710 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18710 _Entry.Title ; Refined solution structure of recombinant brazzein at low temperature ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-09-12 _Entry.Accession_date 2012-09-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Claudia Cornilescu . C. . 18710 2 Gabriel Cornilescu . . . 18710 3 Marco Tonelli . . . 18710 4 John Markley . L. . 18710 5 Fariba Assadi-Porter . M. . 18710 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' . 18710 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID brazzein . 18710 CYS-SAIL . 18710 NMR . 18710 solution . 18710 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18710 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 223 18710 '15N chemical shifts' 59 18710 '1H chemical shifts' 328 18710 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 . . 2013-05-29 2012-09-12 update BMRB 'update entry citation' 18710 1 . . 2012-10-15 2012-09-12 original author 'original release' 18710 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LY6 'BMRB Entry Tracking System' 18710 stop_ save_ ############### # Citations # ############### save_citation1 _Citation.Sf_category citations _Citation.Sf_framecode citation1 _Citation.Entry_ID 18710 _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. . 18710 1 2 Gabriel Cornilescu . . . 18710 1 3 Hongyu Rao . . . 18710 1 4 Sarah Porter . F. . 18710 1 5 Marco Tonelli . . . 18710 1 6 Michele Derider . L. . 18710 1 7 John Markley . L. . 18710 1 8 Fariba Assadi-Porter . M. . 18710 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18710 _Assembly.ID 1 _Assembly.Name 'recombinant 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 'recombinant brazzein' 1 $brazzein A . yes native no no . . . 18710 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_brazzein _Entity.Sf_category entity _Entity.Sf_framecode brazzein _Entity.Entry_ID 18710 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 no _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 . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6380.253 _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 16215 . wt-brazzein . . . . . 100.00 53 100.00 100.00 3.46e-28 . . . . 18710 1 2 no BMRB 16978 . CKR-brazzein . . . . . 94.34 106 98.00 100.00 6.65e-25 . . . . 18710 1 3 no BMRB 4067 . brazzein . . . . . 100.00 54 100.00 100.00 3.53e-28 . . . . 18710 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 . . . . 18710 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 . . . . 18710 1 6 no PDB 2KGQ . "Refined Solution Structure Of Des-pyro Glu Brazzein" . . . . . 98.11 53 100.00 100.00 1.96e-27 . . . . 18710 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 . . . . 18710 1 8 no PDB 2LY5 . "Refined Solution Structure Of Recombinant Brazzein" . . . . . 98.11 53 100.00 100.00 1.96e-27 . . . . 18710 1 9 no PDB 2LY6 . "Refined Solution Structure Of Recombinant Brazzein At Low Temperature" . . . . . 98.11 53 100.00 100.00 1.96e-27 . . . . 18710 1 10 no PDB 4HE7 . "Crystal Structure Of Brazzein" . . . . . 100.00 54 100.00 100.00 3.53e-28 . . . . 18710 1 11 no GB ACK76425 . "brazzein [synthetic construct]" . . . . . 100.00 54 100.00 100.00 2.94e-28 . . . . 18710 1 12 no GB AGM38242 . "brazzein [synthetic construct]" . . . . . 100.00 54 100.00 100.00 2.64e-28 . . . . 18710 1 13 no SP P56552 . "RecName: Full=Defensin-like protein; AltName: Full=Brazzein" . . . . . 100.00 54 100.00 100.00 2.94e-28 . . . . 18710 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 . 18710 1 2 3 LYS . 18710 1 3 4 CYS . 18710 1 4 5 LYS . 18710 1 5 6 LYS . 18710 1 6 7 VAL . 18710 1 7 8 TYR . 18710 1 8 9 GLU . 18710 1 9 10 ASN . 18710 1 10 11 TYR . 18710 1 11 12 PRO . 18710 1 12 13 VAL . 18710 1 13 14 SER . 18710 1 14 15 LYS . 18710 1 15 16 CYS . 18710 1 16 17 GLN . 18710 1 17 18 LEU . 18710 1 18 19 ALA . 18710 1 19 20 ASN . 18710 1 20 21 GLN . 18710 1 21 22 CYS . 18710 1 22 23 ASN . 18710 1 23 24 TYR . 18710 1 24 25 ASP . 18710 1 25 26 CYS . 18710 1 26 27 LYS . 18710 1 27 28 LEU . 18710 1 28 29 ASP . 18710 1 29 30 LYS . 18710 1 30 31 HIS . 18710 1 31 32 ALA . 18710 1 32 33 ARG . 18710 1 33 34 SER . 18710 1 34 35 GLY . 18710 1 35 36 GLU . 18710 1 36 37 CYS . 18710 1 37 38 PHE . 18710 1 38 39 TYR . 18710 1 39 40 ASP . 18710 1 40 41 GLU . 18710 1 41 42 LYS . 18710 1 42 43 ARG . 18710 1 43 44 ASN . 18710 1 44 45 LEU . 18710 1 45 46 GLN . 18710 1 46 47 CYS . 18710 1 47 48 ILE . 18710 1 48 49 CYS . 18710 1 49 50 ASP . 18710 1 50 51 TYR . 18710 1 51 52 CYS . 18710 1 52 53 GLU . 18710 1 53 54 TYR . 18710 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 18710 1 . LYS 2 2 18710 1 . CYS 3 3 18710 1 . LYS 4 4 18710 1 . LYS 5 5 18710 1 . VAL 6 6 18710 1 . TYR 7 7 18710 1 . GLU 8 8 18710 1 . ASN 9 9 18710 1 . TYR 10 10 18710 1 . PRO 11 11 18710 1 . VAL 12 12 18710 1 . SER 13 13 18710 1 . LYS 14 14 18710 1 . CYS 15 15 18710 1 . GLN 16 16 18710 1 . LEU 17 17 18710 1 . ALA 18 18 18710 1 . ASN 19 19 18710 1 . GLN 20 20 18710 1 . CYS 21 21 18710 1 . ASN 22 22 18710 1 . TYR 23 23 18710 1 . ASP 24 24 18710 1 . CYS 25 25 18710 1 . LYS 26 26 18710 1 . LEU 27 27 18710 1 . ASP 28 28 18710 1 . LYS 29 29 18710 1 . HIS 30 30 18710 1 . ALA 31 31 18710 1 . ARG 32 32 18710 1 . SER 33 33 18710 1 . GLY 34 34 18710 1 . GLU 35 35 18710 1 . CYS 36 36 18710 1 . PHE 37 37 18710 1 . TYR 38 38 18710 1 . ASP 39 39 18710 1 . GLU 40 40 18710 1 . LYS 41 41 18710 1 . ARG 42 42 18710 1 . ASN 43 43 18710 1 . LEU 44 44 18710 1 . GLN 45 45 18710 1 . CYS 46 46 18710 1 . ILE 47 47 18710 1 . CYS 48 48 18710 1 . ASP 49 49 18710 1 . TYR 50 50 18710 1 . CYS 51 51 18710 1 . GLU 52 52 18710 1 . TYR 53 53 18710 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 18710 _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 $brazzein . 43545 organism . 'Pentadiplandra brazzeana' 'Pentadiplandra brazzeana baillon' . . Eukaryota Viridiplantae Pentadiplandra brazzeana . . . . . . . . . . . . . . . . . . . . . 18710 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 18710 _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 $brazzein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET24d . . . . . . 18710 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18710 _Sample.ID 1 _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 brazzein '[U-13C; U-15N]' . . 1 $brazzein . . . 1 2 mM 0.1 . . . 18710 1 2 'sodium chloride' 'natural abundance' . . . . . . 5 . . mM 0.1 . . . 18710 1 3 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18710 1 4 D2O 'natural abundance' . . . . . . 7 . . % . . . . 18710 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 18710 _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' 5 0.1 mM 18710 1 pH 5.2 0.1 pH 18710 1 pressure 1 . atm 18710 1 temperature 273 . K 18710 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18710 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18710 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18710 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18710 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18710 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18710 2 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 18710 _Software.ID 3 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 18710 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18710 3 'data analysis' 18710 3 'peak picking' 18710 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18710 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18710 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'backbone torsion angles' 18710 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18710 _Software.ID 5 _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' . . 18710 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18710 5 refinement 18710 5 'structure solution' 18710 5 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 18710 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 18710 _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 Varian INOVA . 600 . . . 18710 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 18710 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18710 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18710 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18710 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18710 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18710 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18710 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18710 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18710 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18710 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18710 1 11 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18710 1 12 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18710 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 18710 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 126.692 internal indirect 0.25 . . . . . . . . . 18710 1 H 1 water protons . . . . ppm 4.993 internal direct 1.0000 . . . . . . . . . 18710 1 N 15 water protons . . . . ppm 119.434 internal indirect 0.10 . . . . . . . . . 18710 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 18710 _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' . . . 18710 1 2 '2D 1H-13C HSQC' . . . 18710 1 3 '3D CBCA(CO)NH' . . . 18710 1 4 '3D C(CO)NH' . . . 18710 1 5 '3D HNCO' . . . 18710 1 6 '3D HNCACB' . . . 18710 1 7 '3D HBHA(CO)NH' . . . 18710 1 8 '3D H(CCO)NH' . . . 18710 1 9 '3D HCCH-TOCSY' . . . 18710 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 4.193 . . . . . . A 2 ASP HA . 18710 1 2 . 1 1 1 1 ASP HB3 H 1 2.823 . . . . . . A 2 ASP HB3 . 18710 1 3 . 1 1 1 1 ASP CA C 13 53.258 . . . . . . A 2 ASP CA . 18710 1 4 . 1 1 1 1 ASP CB C 13 40.558 . . . . . . A 2 ASP CB . 18710 1 5 . 1 1 2 2 LYS HA H 1 4.246 . . . . . . A 3 LYS HA . 18710 1 6 . 1 1 2 2 LYS HB3 H 1 1.844 . . . . . . A 3 LYS HB3 . 18710 1 7 . 1 1 2 2 LYS HG3 H 1 1.399 . . . . . . A 3 LYS HG3 . 18710 1 8 . 1 1 2 2 LYS HD3 H 1 1.635 . . . . . . A 3 LYS HD3 . 18710 1 9 . 1 1 2 2 LYS HE3 H 1 2.988 . . . . . . A 3 LYS HE3 . 18710 1 10 . 1 1 2 2 LYS C C 13 176.970 . . . . . . A 3 LYS C . 18710 1 11 . 1 1 2 2 LYS CA C 13 57.314 . . . . . . A 3 LYS CA . 18710 1 12 . 1 1 2 2 LYS CB C 13 32.511 . . . . . . A 3 LYS CB . 18710 1 13 . 1 1 2 2 LYS CG C 13 24.689 . . . . . . A 3 LYS CG . 18710 1 14 . 1 1 2 2 LYS CD C 13 29.173 . . . . . . A 3 LYS CD . 18710 1 15 . 1 1 2 2 LYS CE C 13 42.063 . . . . . . A 3 LYS CE . 18710 1 16 . 1 1 3 3 CYS H H 1 8.552 . . . . . . A 4 CYS H . 18710 1 17 . 1 1 3 3 CYS HA H 1 4.614 . . . . . . A 4 CYS HA . 18710 1 18 . 1 1 3 3 CYS HB2 H 1 2.95 . . . . . . A 4 CYS HB2 . 18710 1 19 . 1 1 3 3 CYS HB3 H 1 3.257 . . . . . . A 4 CYS HB3 . 18710 1 20 . 1 1 3 3 CYS C C 13 174.336 . . . . . . A 4 CYS C . 18710 1 21 . 1 1 3 3 CYS CA C 13 57.281 . . . . . . A 4 CYS CA . 18710 1 22 . 1 1 3 3 CYS CB C 13 41.329 . . . . . . A 4 CYS CB . 18710 1 23 . 1 1 3 3 CYS N N 15 117.663 . . . . . . A 4 CYS N . 18710 1 24 . 1 1 4 4 LYS H H 1 8.067 . . . . . . A 5 LYS H . 18710 1 25 . 1 1 4 4 LYS HA H 1 5.519 . . . . . . A 5 LYS HA . 18710 1 26 . 1 1 4 4 LYS HB2 H 1 1.434 . . . . . . A 5 LYS HB2 . 18710 1 27 . 1 1 4 4 LYS HB3 H 1 1.703 . . . . . . A 5 LYS HB3 . 18710 1 28 . 1 1 4 4 LYS HG2 H 1 1.231 . . . . . . A 5 LYS HG2 . 18710 1 29 . 1 1 4 4 LYS HG3 H 1 1.266 . . . . . . A 5 LYS HG3 . 18710 1 30 . 1 1 4 4 LYS HD3 H 1 1.401 . . . . . . A 5 LYS HD3 . 18710 1 31 . 1 1 4 4 LYS HE3 H 1 2.800 . . . . . . A 5 LYS HE3 . 18710 1 32 . 1 1 4 4 LYS C C 13 176.806 . . . . . . A 5 LYS C . 18710 1 33 . 1 1 4 4 LYS CA C 13 54.755 . . . . . . A 5 LYS CA . 18710 1 34 . 1 1 4 4 LYS CB C 13 34.548 . . . . . . A 5 LYS CB . 18710 1 35 . 1 1 4 4 LYS CG C 13 25.481 . . . . . . A 5 LYS CG . 18710 1 36 . 1 1 4 4 LYS CD C 13 29.208 . . . . . . A 5 LYS CD . 18710 1 37 . 1 1 4 4 LYS CE C 13 42.212 . . . . . . A 5 LYS CE . 18710 1 38 . 1 1 4 4 LYS N N 15 118.468 . . . . . . A 5 LYS N . 18710 1 39 . 1 1 5 5 LYS H H 1 9.043 . . . . . . A 6 LYS H . 18710 1 40 . 1 1 5 5 LYS HA H 1 4.716 . . . . . . A 6 LYS HA . 18710 1 41 . 1 1 5 5 LYS HB2 H 1 1.791 . . . . . . A 6 LYS HB2 . 18710 1 42 . 1 1 5 5 LYS HB3 H 1 1.855 . . . . . . A 6 LYS HB3 . 18710 1 43 . 1 1 5 5 LYS HG2 H 1 1.281 . . . . . . A 6 LYS HG2 . 18710 1 44 . 1 1 5 5 LYS HG3 H 1 1.399 . . . . . . A 6 LYS HG3 . 18710 1 45 . 1 1 5 5 LYS HD2 H 1 1.401 . . . . . . A 6 LYS HD2 . 18710 1 46 . 1 1 5 5 LYS HD3 H 1 1.635 . . . . . . A 6 LYS HD3 . 18710 1 47 . 1 1 5 5 LYS HE3 H 1 2.716 . . . . . . A 6 LYS HE3 . 18710 1 48 . 1 1 5 5 LYS C C 13 176.149 . . . . . . A 6 LYS C . 18710 1 49 . 1 1 5 5 LYS CA C 13 55.267 . . . . . . A 6 LYS CA . 18710 1 50 . 1 1 5 5 LYS CB C 13 36.779 . . . . . . A 6 LYS CB . 18710 1 51 . 1 1 5 5 LYS CG C 13 24.728 . . . . . . A 6 LYS CG . 18710 1 52 . 1 1 5 5 LYS CD C 13 29.190 . . . . . . A 6 LYS CD . 18710 1 53 . 1 1 5 5 LYS CE C 13 42.045 . . . . . . A 6 LYS CE . 18710 1 54 . 1 1 5 5 LYS N N 15 121.028 . . . . . . A 6 LYS N . 18710 1 55 . 1 1 6 6 VAL H H 1 8.991 . . . . . . A 7 VAL H . 18710 1 56 . 1 1 6 6 VAL HA H 1 3.897 . . . . . . A 7 VAL HA . 18710 1 57 . 1 1 6 6 VAL HB H 1 1.975 . . . . . . A 7 VAL HB . 18710 1 58 . 1 1 6 6 VAL HG11 H 1 0.840 . . . . . . A 7 VAL HG11 . 18710 1 59 . 1 1 6 6 VAL HG12 H 1 0.840 . . . . . . A 7 VAL HG12 . 18710 1 60 . 1 1 6 6 VAL HG13 H 1 0.840 . . . . . . A 7 VAL HG13 . 18710 1 61 . 1 1 6 6 VAL HG21 H 1 0.985 . . . . . . A 7 VAL HG21 . 18710 1 62 . 1 1 6 6 VAL HG22 H 1 0.985 . . . . . . A 7 VAL HG22 . 18710 1 63 . 1 1 6 6 VAL HG23 H 1 0.985 . . . . . . A 7 VAL HG23 . 18710 1 64 . 1 1 6 6 VAL C C 13 175.013 . . . . . . A 7 VAL C . 18710 1 65 . 1 1 6 6 VAL CA C 13 63.816 . . . . . . A 7 VAL CA . 18710 1 66 . 1 1 6 6 VAL CB C 13 33.142 . . . . . . A 7 VAL CB . 18710 1 67 . 1 1 6 6 VAL CG1 C 13 20.904 . . . . . . A 7 VAL CG1 . 18710 1 68 . 1 1 6 6 VAL CG2 C 13 22.784 . . . . . . A 7 VAL CG2 . 18710 1 69 . 1 1 6 6 VAL N N 15 128.686 . . . . . . A 7 VAL N . 18710 1 70 . 1 1 7 7 TYR H H 1 9.265 . . . . . . A 8 TYR H . 18710 1 71 . 1 1 7 7 TYR HA H 1 4.371 . . . . . . A 8 TYR HA . 18710 1 72 . 1 1 7 7 TYR HB2 H 1 2.72 . . . . . . A 8 TYR HB2 . 18710 1 73 . 1 1 7 7 TYR HB3 H 1 3.05 . . . . . . A 8 TYR HB3 . 18710 1 74 . 1 1 7 7 TYR HD2 H 1 6.867 . . . . . . A 8 TYR HD2 . 18710 1 75 . 1 1 7 7 TYR HE2 H 1 6.794 . . . . . . A 8 TYR HE2 . 18710 1 76 . 1 1 7 7 TYR C C 13 175.018 . . . . . . A 8 TYR C . 18710 1 77 . 1 1 7 7 TYR CA C 13 55.387 . . . . . . A 8 TYR CA . 18710 1 78 . 1 1 7 7 TYR CB C 13 35.82 . . . . . . A 8 TYR CB . 18710 1 79 . 1 1 7 7 TYR CD2 C 13 132.758 . . . . . . A 8 TYR CD2 . 18710 1 80 . 1 1 7 7 TYR CE2 C 13 118.209 . . . . . . A 8 TYR CE2 . 18710 1 81 . 1 1 7 7 TYR N N 15 129.909 . . . . . . A 8 TYR N . 18710 1 82 . 1 1 8 8 GLU H H 1 9.217 . . . . . . A 9 GLU H . 18710 1 83 . 1 1 8 8 GLU HA H 1 4.111 . . . . . . A 9 GLU HA . 18710 1 84 . 1 1 8 8 GLU HB2 H 1 1.948 . . . . . . A 9 GLU HB2 . 18710 1 85 . 1 1 8 8 GLU HB3 H 1 2.026 . . . . . . A 9 GLU HB3 . 18710 1 86 . 1 1 8 8 GLU HG3 H 1 2.359 . . . . . . A 9 GLU HG3 . 18710 1 87 . 1 1 8 8 GLU C C 13 177.071 . . . . . . A 9 GLU C . 18710 1 88 . 1 1 8 8 GLU CA C 13 58.159 . . . . . . A 9 GLU CA . 18710 1 89 . 1 1 8 8 GLU CB C 13 29.088 . . . . . . A 9 GLU CB . 18710 1 90 . 1 1 8 8 GLU CG C 13 35.895 . . . . . . A 9 GLU CG . 18710 1 91 . 1 1 8 8 GLU N N 15 131.262 . . . . . . A 9 GLU N . 18710 1 92 . 1 1 9 9 ASN H H 1 9.445 . . . . . . A 10 ASN H . 18710 1 93 . 1 1 9 9 ASN HA H 1 4.354 . . . . . . A 10 ASN HA . 18710 1 94 . 1 1 9 9 ASN HB2 H 1 3.000 . . . . . . A 10 ASN HB2 . 18710 1 95 . 1 1 9 9 ASN HB3 H 1 3.018 . . . . . . A 10 ASN HB3 . 18710 1 96 . 1 1 9 9 ASN HD21 H 1 7.098 . . . . . . A 10 ASN HD21 . 18710 1 97 . 1 1 9 9 ASN HD22 H 1 7.783 . . . . . . A 10 ASN HD22 . 18710 1 98 . 1 1 9 9 ASN C C 13 174.465 . . . . . . A 10 ASN C . 18710 1 99 . 1 1 9 9 ASN CA C 13 54.501 . . . . . . A 10 ASN CA . 18710 1 100 . 1 1 9 9 ASN CB C 13 37.072 . . . . . . A 10 ASN CB . 18710 1 101 . 1 1 9 9 ASN N N 15 115.995 . . . . . . A 10 ASN N . 18710 1 102 . 1 1 9 9 ASN ND2 N 15 114.790 . . . . . . A 10 ASN ND2 . 18710 1 103 . 1 1 10 10 TYR H H 1 7.533 . . . . . . A 11 TYR H . 18710 1 104 . 1 1 10 10 TYR HA H 1 4.108 . . . . . . A 11 TYR HA . 18710 1 105 . 1 1 10 10 TYR HD1 H 1 6.46 . . . . . . A 11 TYR HD1 . 18710 1 106 . 1 1 10 10 TYR HE1 H 1 6.42 . . . . . . A 11 TYR HE1 . 18710 1 107 . 1 1 10 10 TYR HE2 H 1 5.99 . . . . . . A 11 TYR HE2 . 18710 1 108 . 1 1 10 10 TYR HH H 1 10.13 . . . . . . A 11 TYR HH . 18710 1 109 . 1 1 10 10 TYR CA C 13 57.395 . . . . . . A 11 TYR CA . 18710 1 110 . 1 1 10 10 TYR CB C 13 39.30 . . . . . . A 11 TYR CB . 18710 1 111 . 1 1 10 10 TYR CD1 C 13 134.1 . . . . . . A 11 TYR CD1 . 18710 1 112 . 1 1 10 10 TYR CE1 C 13 117.2 . . . . . . A 11 TYR CE1 . 18710 1 113 . 1 1 10 10 TYR CE2 C 13 117.3 . . . . . . A 11 TYR CE2 . 18710 1 114 . 1 1 10 10 TYR N N 15 122.981 . . . . . . A 11 TYR N . 18710 1 115 . 1 1 11 11 PRO HA H 1 4.408 . . . . . . A 12 PRO HA . 18710 1 116 . 1 1 11 11 PRO HB2 H 1 1.707 . . . . . . A 12 PRO HB2 . 18710 1 117 . 1 1 11 11 PRO HB3 H 1 2.010 . . . . . . A 12 PRO HB3 . 18710 1 118 . 1 1 11 11 PRO HG2 H 1 1.584 . . . . . . A 12 PRO HG2 . 18710 1 119 . 1 1 11 11 PRO HG3 H 1 1.700 . . . . . . A 12 PRO HG3 . 18710 1 120 . 1 1 11 11 PRO HD2 H 1 2.080 . . . . . . A 12 PRO HD2 . 18710 1 121 . 1 1 11 11 PRO HD3 H 1 3.474 . . . . . . A 12 PRO HD3 . 18710 1 122 . 1 1 11 11 PRO C C 13 176.771 . . . . . . A 12 PRO C . 18710 1 123 . 1 1 11 11 PRO CA C 13 62.008 . . . . . . A 12 PRO CA . 18710 1 124 . 1 1 11 11 PRO CB C 13 30.318 . . . . . . A 12 PRO CB . 18710 1 125 . 1 1 11 11 PRO CG C 13 27.598 . . . . . . A 12 PRO CG . 18710 1 126 . 1 1 11 11 PRO CD C 13 50.427 . . . . . . A 12 PRO CD . 18710 1 127 . 1 1 12 12 VAL H H 1 8.195 . . . . . . A 13 VAL H . 18710 1 128 . 1 1 12 12 VAL HA H 1 3.784 . . . . . . A 13 VAL HA . 18710 1 129 . 1 1 12 12 VAL HB H 1 2.168 . . . . . . A 13 VAL HB . 18710 1 130 . 1 1 12 12 VAL HG11 H 1 1.068 . . . . . . A 13 VAL HG11 . 18710 1 131 . 1 1 12 12 VAL HG12 H 1 1.068 . . . . . . A 13 VAL HG12 . 18710 1 132 . 1 1 12 12 VAL HG13 H 1 1.068 . . . . . . A 13 VAL HG13 . 18710 1 133 . 1 1 12 12 VAL HG21 H 1 1.035 . . . . . . A 13 VAL HG21 . 18710 1 134 . 1 1 12 12 VAL HG22 H 1 1.035 . . . . . . A 13 VAL HG22 . 18710 1 135 . 1 1 12 12 VAL HG23 H 1 1.035 . . . . . . A 13 VAL HG23 . 18710 1 136 . 1 1 12 12 VAL C C 13 178.748 . . . . . . A 13 VAL C . 18710 1 137 . 1 1 12 12 VAL CA C 13 65.650 . . . . . . A 13 VAL CA . 18710 1 138 . 1 1 12 12 VAL CB C 13 31.465 . . . . . . A 13 VAL CB . 18710 1 139 . 1 1 12 12 VAL CG1 C 13 21.345 . . . . . . A 13 VAL CG1 . 18710 1 140 . 1 1 12 12 VAL CG2 C 13 20.472 . . . . . . A 13 VAL CG2 . 18710 1 141 . 1 1 12 12 VAL N N 15 124.171 . . . . . . A 13 VAL N . 18710 1 142 . 1 1 13 13 SER H H 1 8.577 . . . . . . A 14 SER H . 18710 1 143 . 1 1 13 13 SER HA H 1 4.092 . . . . . . A 14 SER HA . 18710 1 144 . 1 1 13 13 SER HB3 H 1 3.774 . . . . . . A 14 SER HB3 . 18710 1 145 . 1 1 13 13 SER C C 13 177.862 . . . . . . A 14 SER C . 18710 1 146 . 1 1 13 13 SER CA C 13 61.3 . . . . . . A 14 SER CA . 18710 1 147 . 1 1 13 13 SER CB C 13 61.302 . . . . . . A 14 SER CB . 18710 1 148 . 1 1 13 13 SER N N 15 118.320 . . . . . . A 14 SER N . 18710 1 149 . 1 1 14 14 LYS H H 1 7.886 . . . . . . A 15 LYS H . 18710 1 150 . 1 1 14 14 LYS HA H 1 4.003 . . . . . . A 15 LYS HA . 18710 1 151 . 1 1 14 14 LYS HB2 H 1 1.824 . . . . . . A 15 LYS HB2 . 18710 1 152 . 1 1 14 14 LYS HB3 H 1 1.859 . . . . . . A 15 LYS HB3 . 18710 1 153 . 1 1 14 14 LYS HG2 H 1 1.161 . . . . . . A 15 LYS HG2 . 18710 1 154 . 1 1 14 14 LYS HG3 H 1 1.408 . . . . . . A 15 LYS HG3 . 18710 1 155 . 1 1 14 14 LYS HD2 H 1 1.263 . . . . . . A 15 LYS HD2 . 18710 1 156 . 1 1 14 14 LYS HD3 H 1 1.437 . . . . . . A 15 LYS HD3 . 18710 1 157 . 1 1 14 14 LYS HE2 H 1 2.560 . . . . . . A 15 LYS HE2 . 18710 1 158 . 1 1 14 14 LYS HE3 H 1 2.657 . . . . . . A 15 LYS HE3 . 18710 1 159 . 1 1 14 14 LYS C C 13 178.744 . . . . . . A 15 LYS C . 18710 1 160 . 1 1 14 14 LYS CA C 13 59.710 . . . . . . A 15 LYS CA . 18710 1 161 . 1 1 14 14 LYS CB C 13 31.387 . . . . . . A 15 LYS CB . 18710 1 162 . 1 1 14 14 LYS CG C 13 26.886 . . . . . . A 15 LYS CG . 18710 1 163 . 1 1 14 14 LYS CD C 13 29.472 . . . . . . A 15 LYS CD . 18710 1 164 . 1 1 14 14 LYS CE C 13 41.528 . . . . . . A 15 LYS CE . 18710 1 165 . 1 1 14 14 LYS N N 15 121.997 . . . . . . A 15 LYS N . 18710 1 166 . 1 1 15 15 CYS H H 1 7.848 . . . . . . A 16 CYS H . 18710 1 167 . 1 1 15 15 CYS HA H 1 4.700 . . . . . . A 16 CYS HA . 18710 1 168 . 1 1 15 15 CYS HB2 H 1 3.163 . . . . . . A 16 CYS HB2 . 18710 1 169 . 1 1 15 15 CYS HB3 H 1 2.969 . . . . . . A 16 CYS HB3 . 18710 1 170 . 1 1 15 15 CYS C C 13 175.843 . . . . . . A 16 CYS C . 18710 1 171 . 1 1 15 15 CYS CA C 13 58.052 . . . . . . A 16 CYS CA . 18710 1 172 . 1 1 15 15 CYS CB C 13 40.413 . . . . . . A 16 CYS CB . 18710 1 173 . 1 1 15 15 CYS N N 15 115.824 . . . . . . A 16 CYS N . 18710 1 174 . 1 1 16 16 GLN H H 1 7.398 . . . . . . A 17 GLN H . 18710 1 175 . 1 1 16 16 GLN HA H 1 4.152 . . . . . . A 17 GLN HA . 18710 1 176 . 1 1 16 16 GLN HB2 H 1 1.941 . . . . . . A 17 GLN HB2 . 18710 1 177 . 1 1 16 16 GLN HB3 H 1 2.228 . . . . . . A 17 GLN HB3 . 18710 1 178 . 1 1 16 16 GLN HG2 H 1 2.337 . . . . . . A 17 GLN HG2 . 18710 1 179 . 1 1 16 16 GLN HG3 H 1 2.375 . . . . . . A 17 GLN HG3 . 18710 1 180 . 1 1 16 16 GLN HE21 H 1 6.858 . . . . . . A 17 GLN HE21 . 18710 1 181 . 1 1 16 16 GLN HE22 H 1 7.485 . . . . . . A 17 GLN HE22 . 18710 1 182 . 1 1 16 16 GLN C C 13 175.310 . . . . . . A 17 GLN C . 18710 1 183 . 1 1 16 16 GLN CA C 13 56.249 . . . . . . A 17 GLN CA . 18710 1 184 . 1 1 16 16 GLN CB C 13 28.656 . . . . . . A 17 GLN CB . 18710 1 185 . 1 1 16 16 GLN CG C 13 33.742 . . . . . . A 17 GLN CG . 18710 1 186 . 1 1 16 16 GLN N N 15 115.165 . . . . . . A 17 GLN N . 18710 1 187 . 1 1 16 16 GLN NE2 N 15 111.980 . . . . . . A 17 GLN NE2 . 18710 1 188 . 1 1 17 17 LEU H H 1 7.354 . . . . . . A 18 LEU H . 18710 1 189 . 1 1 17 17 LEU HA H 1 4.483 . . . . . . A 18 LEU HA . 18710 1 190 . 1 1 17 17 LEU HB2 H 1 1.518 . . . . . . A 18 LEU HB2 . 18710 1 191 . 1 1 17 17 LEU HB3 H 1 1.894 . . . . . . A 18 LEU HB3 . 18710 1 192 . 1 1 17 17 LEU HG H 1 1.616 . . . . . . A 18 LEU HG . 18710 1 193 . 1 1 17 17 LEU HD11 H 1 0.820 . . . . . . A 18 LEU HD11 . 18710 1 194 . 1 1 17 17 LEU HD12 H 1 0.820 . . . . . . A 18 LEU HD12 . 18710 1 195 . 1 1 17 17 LEU HD13 H 1 0.820 . . . . . . A 18 LEU HD13 . 18710 1 196 . 1 1 17 17 LEU HD21 H 1 0.877 . . . . . . A 18 LEU HD21 . 18710 1 197 . 1 1 17 17 LEU HD22 H 1 0.877 . . . . . . A 18 LEU HD22 . 18710 1 198 . 1 1 17 17 LEU HD23 H 1 0.877 . . . . . . A 18 LEU HD23 . 18710 1 199 . 1 1 17 17 LEU C C 13 176.211 . . . . . . A 18 LEU C . 18710 1 200 . 1 1 17 17 LEU CA C 13 53.369 . . . . . . A 18 LEU CA . 18710 1 201 . 1 1 17 17 LEU CB C 13 42.178 . . . . . . A 18 LEU CB . 18710 1 202 . 1 1 17 17 LEU CG C 13 26.551 . . . . . . A 18 LEU CG . 18710 1 203 . 1 1 17 17 LEU CD1 C 13 23.144 . . . . . . A 18 LEU CD1 . 18710 1 204 . 1 1 17 17 LEU CD2 C 13 25.299 . . . . . . A 18 LEU CD2 . 18710 1 205 . 1 1 17 17 LEU N N 15 121.702 . . . . . . A 18 LEU N . 18710 1 206 . 1 1 18 18 ALA H H 1 8.735 . . . . . . A 19 ALA H . 18710 1 207 . 1 1 18 18 ALA HA H 1 4.075 . . . . . . A 19 ALA HA . 18710 1 208 . 1 1 18 18 ALA HB1 H 1 1.323 . . . . . . A 19 ALA HB1 . 18710 1 209 . 1 1 18 18 ALA HB2 H 1 1.323 . . . . . . A 19 ALA HB2 . 18710 1 210 . 1 1 18 18 ALA HB3 H 1 1.323 . . . . . . A 19 ALA HB3 . 18710 1 211 . 1 1 18 18 ALA C C 13 179.107 . . . . . . A 19 ALA C . 18710 1 212 . 1 1 18 18 ALA CA C 13 53.898 . . . . . . A 19 ALA CA . 18710 1 213 . 1 1 18 18 ALA CB C 13 17.999 . . . . . . A 19 ALA CB . 18710 1 214 . 1 1 18 18 ALA N N 15 128.501 . . . . . . A 19 ALA N . 18710 1 215 . 1 1 19 19 ASN H H 1 9.284 . . . . . . A 20 ASN H . 18710 1 216 . 1 1 19 19 ASN HA H 1 4.578 . . . . . . A 20 ASN HA . 18710 1 217 . 1 1 19 19 ASN HB2 H 1 2.731 . . . . . . A 20 ASN HB2 . 18710 1 218 . 1 1 19 19 ASN HB3 H 1 3.020 . . . . . . A 20 ASN HB3 . 18710 1 219 . 1 1 19 19 ASN HD21 H 1 7.261 . . . . . . A 20 ASN HD21 . 18710 1 220 . 1 1 19 19 ASN HD22 H 1 7.853 . . . . . . A 20 ASN HD22 . 18710 1 221 . 1 1 19 19 ASN C C 13 174.900 . . . . . . A 20 ASN C . 18710 1 222 . 1 1 19 19 ASN CA C 13 55.138 . . . . . . A 20 ASN CA . 18710 1 223 . 1 1 19 19 ASN CB C 13 39.323 . . . . . . A 20 ASN CB . 18710 1 224 . 1 1 19 19 ASN N N 15 116.786 . . . . . . A 20 ASN N . 18710 1 225 . 1 1 19 19 ASN ND2 N 15 115.465 . . . . . . A 20 ASN ND2 . 18710 1 226 . 1 1 20 20 GLN H H 1 7.696 . . . . . . A 21 GLN H . 18710 1 227 . 1 1 20 20 GLN HA H 1 3.777 . . . . . . A 21 GLN HA . 18710 1 228 . 1 1 20 20 GLN HB2 H 1 1.959 . . . . . . A 21 GLN HB2 . 18710 1 229 . 1 1 20 20 GLN HB3 H 1 2.420 . . . . . . A 21 GLN HB3 . 18710 1 230 . 1 1 20 20 GLN HG2 H 1 2.217 . . . . . . A 21 GLN HG2 . 18710 1 231 . 1 1 20 20 GLN HG3 H 1 2.605 . . . . . . A 21 GLN HG3 . 18710 1 232 . 1 1 20 20 GLN HE21 H 1 6.769 . . . . . . A 21 GLN HE21 . 18710 1 233 . 1 1 20 20 GLN HE22 H 1 8.042 . . . . . . A 21 GLN HE22 . 18710 1 234 . 1 1 20 20 GLN C C 13 176.327 . . . . . . A 21 GLN C . 18710 1 235 . 1 1 20 20 GLN CA C 13 59.469 . . . . . . A 21 GLN CA . 18710 1 236 . 1 1 20 20 GLN CB C 13 29.438 . . . . . . A 21 GLN CB . 18710 1 237 . 1 1 20 20 GLN CG C 13 33.892 . . . . . . A 21 GLN CG . 18710 1 238 . 1 1 20 20 GLN N N 15 123.178 . . . . . . A 21 GLN N . 18710 1 239 . 1 1 20 20 GLN NE2 N 15 117.839 . . . . . . A 21 GLN NE2 . 18710 1 240 . 1 1 21 21 CYS H H 1 8.495 . . . . . . A 22 CYS H . 18710 1 241 . 1 1 21 21 CYS HA H 1 4.254 . . . . . . A 22 CYS HA . 18710 1 242 . 1 1 21 21 CYS HB2 H 1 2.808 . . . . . . A 22 CYS HB2 . 18710 1 243 . 1 1 21 21 CYS HB3 H 1 2.459 . . . . . . A 22 CYS HB3 . 18710 1 244 . 1 1 21 21 CYS C C 13 175.955 . . . . . . A 22 CYS C . 18710 1 245 . 1 1 21 21 CYS CA C 13 58.392 . . . . . . A 22 CYS CA . 18710 1 246 . 1 1 21 21 CYS CB C 13 38.574 . . . . . . A 22 CYS CB . 18710 1 247 . 1 1 21 21 CYS N N 15 119.327 . . . . . . A 22 CYS N . 18710 1 248 . 1 1 22 22 ASN H H 1 8.224 . . . . . . A 23 ASN H . 18710 1 249 . 1 1 22 22 ASN HA H 1 3.765 . . . . . . A 23 ASN HA . 18710 1 250 . 1 1 22 22 ASN HB2 H 1 2.665 . . . . . . A 23 ASN HB2 . 18710 1 251 . 1 1 22 22 ASN HB3 H 1 3.020 . . . . . . A 23 ASN HB3 . 18710 1 252 . 1 1 22 22 ASN HD21 H 1 7.005 . . . . . . A 23 ASN HD21 . 18710 1 253 . 1 1 22 22 ASN HD22 H 1 7.669 . . . . . . A 23 ASN HD22 . 18710 1 254 . 1 1 22 22 ASN C C 13 175.773 . . . . . . A 23 ASN C . 18710 1 255 . 1 1 22 22 ASN CA C 13 57.865 . . . . . . A 23 ASN CA . 18710 1 256 . 1 1 22 22 ASN CB C 13 39.261 . . . . . . A 23 ASN CB . 18710 1 257 . 1 1 22 22 ASN N N 15 119.489 . . . . . . A 23 ASN N . 18710 1 258 . 1 1 22 22 ASN ND2 N 15 113.908 . . . . . . A 23 ASN ND2 . 18710 1 259 . 1 1 23 23 TYR H H 1 8.296 . . . . . . A 24 TYR H . 18710 1 260 . 1 1 23 23 TYR HA H 1 3.826 . . . . . . A 24 TYR HA . 18710 1 261 . 1 1 23 23 TYR HB2 H 1 3.120 . . . . . . A 24 TYR HB2 . 18710 1 262 . 1 1 23 23 TYR HB3 H 1 3.200 . . . . . . A 24 TYR HB3 . 18710 1 263 . 1 1 23 23 TYR HD1 H 1 7.19 . . . . . . A 24 TYR HD1 . 18710 1 264 . 1 1 23 23 TYR HE1 H 1 6.80 . . . . . . A 24 TYR HE1 . 18710 1 265 . 1 1 23 23 TYR C C 13 178.310 . . . . . . A 24 TYR C . 18710 1 266 . 1 1 23 23 TYR CA C 13 61.740 . . . . . . A 24 TYR CA . 18710 1 267 . 1 1 23 23 TYR CB C 13 38.57 . . . . . . A 24 TYR CB . 18710 1 268 . 1 1 23 23 TYR CD1 C 13 133.498 . . . . . . A 24 TYR CD1 . 18710 1 269 . 1 1 23 23 TYR CE1 C 13 118.311 . . . . . . A 24 TYR CE1 . 18710 1 270 . 1 1 23 23 TYR N N 15 118.459 . . . . . . A 24 TYR N . 18710 1 271 . 1 1 24 24 ASP H H 1 9.105 . . . . . . A 25 ASP H . 18710 1 272 . 1 1 24 24 ASP HA H 1 4.604 . . . . . . A 25 ASP HA . 18710 1 273 . 1 1 24 24 ASP HB2 H 1 2.773 . . . . . . A 25 ASP HB2 . 18710 1 274 . 1 1 24 24 ASP HB3 H 1 3.163 . . . . . . A 25 ASP HB3 . 18710 1 275 . 1 1 24 24 ASP C C 13 179.719 . . . . . . A 25 ASP C . 18710 1 276 . 1 1 24 24 ASP CA C 13 57.604 . . . . . . A 25 ASP CA . 18710 1 277 . 1 1 24 24 ASP CB C 13 40.384 . . . . . . A 25 ASP CB . 18710 1 278 . 1 1 24 24 ASP N N 15 119.944 . . . . . . A 25 ASP N . 18710 1 279 . 1 1 25 25 CYS H H 1 9.403 . . . . . . A 26 CYS H . 18710 1 280 . 1 1 25 25 CYS HA H 1 4.077 . . . . . . A 26 CYS HA . 18710 1 281 . 1 1 25 25 CYS HB2 H 1 2.822 . . . . . . A 26 CYS HB2 . 18710 1 282 . 1 1 25 25 CYS HB3 H 1 2.234 . . . . . . A 26 CYS HB3 . 18710 1 283 . 1 1 25 25 CYS C C 13 177.789 . . . . . . A 26 CYS C . 18710 1 284 . 1 1 25 25 CYS CA C 13 60.528 . . . . . . A 26 CYS CA . 18710 1 285 . 1 1 25 25 CYS CB C 13 36.640 . . . . . . A 26 CYS CB . 18710 1 286 . 1 1 25 25 CYS N N 15 120.503 . . . . . . A 26 CYS N . 18710 1 287 . 1 1 26 26 LYS H H 1 7.652 . . . . . . A 27 LYS H . 18710 1 288 . 1 1 26 26 LYS HA H 1 4.003 . . . . . . A 27 LYS HA . 18710 1 289 . 1 1 26 26 LYS HB3 H 1 1.624 . . . . . . A 27 LYS HB3 . 18710 1 290 . 1 1 26 26 LYS HG2 H 1 1.058 . . . . . . A 27 LYS HG2 . 18710 1 291 . 1 1 26 26 LYS HG3 H 1 1.358 . . . . . . A 27 LYS HG3 . 18710 1 292 . 1 1 26 26 LYS HD2 H 1 1.476 . . . . . . A 27 LYS HD2 . 18710 1 293 . 1 1 26 26 LYS HD3 H 1 1.613 . . . . . . A 27 LYS HD3 . 18710 1 294 . 1 1 26 26 LYS HE3 H 1 2.877 . . . . . . A 27 LYS HE3 . 18710 1 295 . 1 1 26 26 LYS C C 13 177.792 . . . . . . A 27 LYS C . 18710 1 296 . 1 1 26 26 LYS CA C 13 59.710 . . . . . . A 27 LYS CA . 18710 1 297 . 1 1 26 26 LYS CB C 13 32.202 . . . . . . A 27 LYS CB . 18710 1 298 . 1 1 26 26 LYS CG C 13 24.263 . . . . . . A 27 LYS CG . 18710 1 299 . 1 1 26 26 LYS CD C 13 29.808 . . . . . . A 27 LYS CD . 18710 1 300 . 1 1 26 26 LYS CE C 13 41.261 . . . . . . A 27 LYS CE . 18710 1 301 . 1 1 26 26 LYS N N 15 119.866 . . . . . . A 27 LYS N . 18710 1 302 . 1 1 27 27 LEU H H 1 8.129 . . . . . . A 28 LEU H . 18710 1 303 . 1 1 27 27 LEU HA H 1 4.021 . . . . . . A 28 LEU HA . 18710 1 304 . 1 1 27 27 LEU HB2 H 1 1.335 . . . . . . A 28 LEU HB2 . 18710 1 305 . 1 1 27 27 LEU HB3 H 1 1.643 . . . . . . A 28 LEU HB3 . 18710 1 306 . 1 1 27 27 LEU HG H 1 1.503 . . . . . . A 28 LEU HG . 18710 1 307 . 1 1 27 27 LEU HD11 H 1 0.767 . . . . . . A 28 LEU HD11 . 18710 1 308 . 1 1 27 27 LEU HD12 H 1 0.767 . . . . . . A 28 LEU HD12 . 18710 1 309 . 1 1 27 27 LEU HD13 H 1 0.767 . . . . . . A 28 LEU HD13 . 18710 1 310 . 1 1 27 27 LEU HD21 H 1 0.844 . . . . . . A 28 LEU HD21 . 18710 1 311 . 1 1 27 27 LEU HD22 H 1 0.844 . . . . . . A 28 LEU HD22 . 18710 1 312 . 1 1 27 27 LEU HD23 H 1 0.844 . . . . . . A 28 LEU HD23 . 18710 1 313 . 1 1 27 27 LEU C C 13 178.369 . . . . . . A 28 LEU C . 18710 1 314 . 1 1 27 27 LEU CA C 13 57.501 . . . . . . A 28 LEU CA . 18710 1 315 . 1 1 27 27 LEU CB C 13 42.271 . . . . . . A 28 LEU CB . 18710 1 316 . 1 1 27 27 LEU CG C 13 27.410 . . . . . . A 28 LEU CG . 18710 1 317 . 1 1 27 27 LEU CD1 C 13 23.663 . . . . . . A 28 LEU CD1 . 18710 1 318 . 1 1 27 27 LEU CD2 C 13 24.840 . . . . . . A 28 LEU CD2 . 18710 1 319 . 1 1 27 27 LEU N N 15 119.921 . . . . . . A 28 LEU N . 18710 1 320 . 1 1 28 28 ASP H H 1 9.053 . . . . . . A 29 ASP H . 18710 1 321 . 1 1 28 28 ASP HA H 1 4.383 . . . . . . A 29 ASP HA . 18710 1 322 . 1 1 28 28 ASP HB2 H 1 2.777 . . . . . . A 29 ASP HB2 . 18710 1 323 . 1 1 28 28 ASP HB3 H 1 2.945 . . . . . . A 29 ASP HB3 . 18710 1 324 . 1 1 28 28 ASP C C 13 178.274 . . . . . . A 29 ASP C . 18710 1 325 . 1 1 28 28 ASP CA C 13 56.076 . . . . . . A 29 ASP CA . 18710 1 326 . 1 1 28 28 ASP CB C 13 40.360 . . . . . . A 29 ASP CB . 18710 1 327 . 1 1 28 28 ASP N N 15 117.215 . . . . . . A 29 ASP N . 18710 1 328 . 1 1 29 29 LYS H H 1 6.601 . . . . . . A 30 LYS H . 18710 1 329 . 1 1 29 29 LYS HA H 1 4.445 . . . . . . A 30 LYS HA . 18710 1 330 . 1 1 29 29 LYS HB2 H 1 2.257 . . . . . . A 30 LYS HB2 . 18710 1 331 . 1 1 29 29 LYS HB3 H 1 2.310 . . . . . . A 30 LYS HB3 . 18710 1 332 . 1 1 29 29 LYS HG2 H 1 0.849 . . . . . . A 30 LYS HG2 . 18710 1 333 . 1 1 29 29 LYS HG3 H 1 1.190 . . . . . . A 30 LYS HG3 . 18710 1 334 . 1 1 29 29 LYS HD3 H 1 1.175 . . . . . . A 30 LYS HD3 . 18710 1 335 . 1 1 29 29 LYS HE2 H 1 1.313 . . . . . . A 30 LYS HE2 . 18710 1 336 . 1 1 29 29 LYS HE3 H 1 2.095 . . . . . . A 30 LYS HE3 . 18710 1 337 . 1 1 29 29 LYS C C 13 176.629 . . . . . . A 30 LYS C . 18710 1 338 . 1 1 29 29 LYS CA C 13 52.979 . . . . . . A 30 LYS CA . 18710 1 339 . 1 1 29 29 LYS CB C 13 31.678 . . . . . . A 30 LYS CB . 18710 1 340 . 1 1 29 29 LYS CG C 13 24.756 . . . . . . A 30 LYS CG . 18710 1 341 . 1 1 29 29 LYS CD C 13 27.665 . . . . . . A 30 LYS CD . 18710 1 342 . 1 1 29 29 LYS CE C 13 41.020 . . . . . . A 30 LYS CE . 18710 1 343 . 1 1 29 29 LYS N N 15 111.912 . . . . . . A 30 LYS N . 18710 1 344 . 1 1 30 30 HIS H H 1 6.937 . . . . . . A 31 HIS H . 18710 1 345 . 1 1 30 30 HIS HA H 1 4.560 . . . . . . A 31 HIS HA . 18710 1 346 . 1 1 30 30 HIS HB2 H 1 3.446 . . . . . . A 31 HIS HB2 . 18710 1 347 . 1 1 30 30 HIS HB3 H 1 3.524 . . . . . . A 31 HIS HB3 . 18710 1 348 . 1 1 30 30 HIS HD2 H 1 7.18 . . . . . . A 31 HIS HD2 . 18710 1 349 . 1 1 30 30 HIS HE1 H 1 8.566 . . . . . . A 31 HIS HE1 . 18710 1 350 . 1 1 30 30 HIS C C 13 174.202 . . . . . . A 31 HIS C . 18710 1 351 . 1 1 30 30 HIS CA C 13 56.134 . . . . . . A 31 HIS CA . 18710 1 352 . 1 1 30 30 HIS CB C 13 25.61 . . . . . . A 31 HIS CB . 18710 1 353 . 1 1 30 30 HIS CD2 C 13 119.396 . . . . . . A 31 HIS CD2 . 18710 1 354 . 1 1 30 30 HIS CE1 C 13 136.139 . . . . . . A 31 HIS CE1 . 18710 1 355 . 1 1 30 30 HIS N N 15 112.584 . . . . . . A 31 HIS N . 18710 1 356 . 1 1 31 31 ALA H H 1 7.639 . . . . . . A 32 ALA H . 18710 1 357 . 1 1 31 31 ALA HA H 1 4.053 . . . . . . A 32 ALA HA . 18710 1 358 . 1 1 31 31 ALA HB1 H 1 0.477 . . . . . . A 32 ALA HB1 . 18710 1 359 . 1 1 31 31 ALA HB2 H 1 0.477 . . . . . . A 32 ALA HB2 . 18710 1 360 . 1 1 31 31 ALA HB3 H 1 0.477 . . . . . . A 32 ALA HB3 . 18710 1 361 . 1 1 31 31 ALA C C 13 175.340 . . . . . . A 32 ALA C . 18710 1 362 . 1 1 31 31 ALA CA C 13 50.608 . . . . . . A 32 ALA CA . 18710 1 363 . 1 1 31 31 ALA CB C 13 18.912 . . . . . . A 32 ALA CB . 18710 1 364 . 1 1 31 31 ALA N N 15 120.390 . . . . . . A 32 ALA N . 18710 1 365 . 1 1 32 32 ARG H H 1 8.270 . . . . . . A 33 ARG H . 18710 1 366 . 1 1 32 32 ARG HA H 1 4.091 . . . . . . A 33 ARG HA . 18710 1 367 . 1 1 32 32 ARG HB2 H 1 1.174 . . . . . . A 33 ARG HB2 . 18710 1 368 . 1 1 32 32 ARG HB3 H 1 1.386 . . . . . . A 33 ARG HB3 . 18710 1 369 . 1 1 32 32 ARG HG2 H 1 1.187 . . . . . . A 33 ARG HG2 . 18710 1 370 . 1 1 32 32 ARG HG3 H 1 1.384 . . . . . . A 33 ARG HG3 . 18710 1 371 . 1 1 32 32 ARG HD2 H 1 2.085 . . . . . . A 33 ARG HD2 . 18710 1 372 . 1 1 32 32 ARG HD3 H 1 2.371 . . . . . . A 33 ARG HD3 . 18710 1 373 . 1 1 32 32 ARG HE H 1 6.983 . . . . . . A 33 ARG HE . 18710 1 374 . 1 1 32 32 ARG C C 13 176.630 . . . . . . A 33 ARG C . 18710 1 375 . 1 1 32 32 ARG CA C 13 57.938 . . . . . . A 33 ARG CA . 18710 1 376 . 1 1 32 32 ARG CB C 13 30.555 . . . . . . A 33 ARG CB . 18710 1 377 . 1 1 32 32 ARG CG C 13 27.780 . . . . . . A 33 ARG CG . 18710 1 378 . 1 1 32 32 ARG CD C 13 43.136 . . . . . . A 33 ARG CD . 18710 1 379 . 1 1 32 32 ARG N N 15 116.855 . . . . . . A 33 ARG N . 18710 1 380 . 1 1 32 32 ARG NE N 15 84.54 . . . . . . A 33 ARG NE . 18710 1 381 . 1 1 33 33 SER H H 1 8.073 . . . . . . A 34 SER H . 18710 1 382 . 1 1 33 33 SER HA H 1 4.563 . . . . . . A 34 SER HA . 18710 1 383 . 1 1 33 33 SER HB2 H 1 3.923 . . . . . . A 34 SER HB2 . 18710 1 384 . 1 1 33 33 SER HB3 H 1 4.116 . . . . . . A 34 SER HB3 . 18710 1 385 . 1 1 33 33 SER C C 13 173.047 . . . . . . A 34 SER C . 18710 1 386 . 1 1 33 33 SER CA C 13 57.747 . . . . . . A 34 SER CA . 18710 1 387 . 1 1 33 33 SER CB C 13 65.477 . . . . . . A 34 SER CB . 18710 1 388 . 1 1 33 33 SER N N 15 109.872 . . . . . . A 34 SER N . 18710 1 389 . 1 1 34 34 GLY H H 1 8.869 . . . . . . A 35 GLY H . 18710 1 390 . 1 1 34 34 GLY HA2 H 1 4.773 . . . . . . A 35 GLY HA2 . 18710 1 391 . 1 1 34 34 GLY HA3 H 1 3.957 . . . . . . A 35 GLY HA3 . 18710 1 392 . 1 1 34 34 GLY C C 13 170.741 . . . . . . A 35 GLY C . 18710 1 393 . 1 1 34 34 GLY CA C 13 46.918 . . . . . . A 35 GLY CA . 18710 1 394 . 1 1 34 34 GLY N N 15 107.697 . . . . . . A 35 GLY N . 18710 1 395 . 1 1 35 35 GLU H H 1 8.226 . . . . . . A 36 GLU H . 18710 1 396 . 1 1 35 35 GLU HA H 1 4.152 . . . . . . A 36 GLU HA . 18710 1 397 . 1 1 35 35 GLU HB2 H 1 1.779 . . . . . . A 36 GLU HB2 . 18710 1 398 . 1 1 35 35 GLU HB3 H 1 1.999 . . . . . . A 36 GLU HB3 . 18710 1 399 . 1 1 35 35 GLU HG2 H 1 1.88 . . . . . . A 36 GLU HG2 . 18710 1 400 . 1 1 35 35 GLU HG3 H 1 1.957 . . . . . . A 36 GLU HG3 . 18710 1 401 . 1 1 35 35 GLU C C 13 173.995 . . . . . . A 36 GLU C . 18710 1 402 . 1 1 35 35 GLU CA C 13 55.491 . . . . . . A 36 GLU CA . 18710 1 403 . 1 1 35 35 GLU CB C 13 32.274 . . . . . . A 36 GLU CB . 18710 1 404 . 1 1 35 35 GLU CG C 13 34.611 . . . . . . A 36 GLU CG . 18710 1 405 . 1 1 35 35 GLU N N 15 118.971 . . . . . . A 36 GLU N . 18710 1 406 . 1 1 36 36 CYS H H 1 8.851 . . . . . . A 37 CYS H . 18710 1 407 . 1 1 36 36 CYS HA H 1 6.114 . . . . . . A 37 CYS HA . 18710 1 408 . 1 1 36 36 CYS HB2 H 1 3.631 . . . . . . A 37 CYS HB2 . 18710 1 409 . 1 1 36 36 CYS HB3 H 1 2.434 . . . . . . A 37 CYS HB3 . 18710 1 410 . 1 1 36 36 CYS C C 13 173.692 . . . . . . A 37 CYS C . 18710 1 411 . 1 1 36 36 CYS CA C 13 56.316 . . . . . . A 37 CYS CA . 18710 1 412 . 1 1 36 36 CYS CB C 13 45.938 . . . . . . A 37 CYS CB . 18710 1 413 . 1 1 36 36 CYS N N 15 120.679 . . . . . . A 37 CYS N . 18710 1 414 . 1 1 37 37 PHE H H 1 9.072 . . . . . . A 38 PHE H . 18710 1 415 . 1 1 37 37 PHE HA H 1 4.675 . . . . . . A 38 PHE HA . 18710 1 416 . 1 1 37 37 PHE HB2 H 1 2.63 . . . . . . A 38 PHE HB2 . 18710 1 417 . 1 1 37 37 PHE HB3 H 1 3.093 . . . . . . A 38 PHE HB3 . 18710 1 418 . 1 1 37 37 PHE HD1 H 1 7.19 . . . . . . A 38 PHE HD1 . 18710 1 419 . 1 1 37 37 PHE HE1 H 1 7.31 . . . . . . A 38 PHE HE1 . 18710 1 420 . 1 1 37 37 PHE HZ H 1 7.128 . . . . . . A 38 PHE HZ . 18710 1 421 . 1 1 37 37 PHE C C 13 175.480 . . . . . . A 38 PHE C . 18710 1 422 . 1 1 37 37 PHE CA C 13 56.738 . . . . . . A 38 PHE CA . 18710 1 423 . 1 1 37 37 PHE CB C 13 43.78 . . . . . . A 38 PHE CB . 18710 1 424 . 1 1 37 37 PHE CD1 C 13 132.478 . . . . . . A 38 PHE CD1 . 18710 1 425 . 1 1 37 37 PHE CE1 C 13 131.414 . . . . . . A 38 PHE CE1 . 18710 1 426 . 1 1 37 37 PHE CZ C 13 129.495 . . . . . . A 38 PHE CZ . 18710 1 427 . 1 1 37 37 PHE N N 15 120.484 . . . . . . A 38 PHE N . 18710 1 428 . 1 1 38 38 TYR H H 1 9.002 . . . . . . A 39 TYR H . 18710 1 429 . 1 1 38 38 TYR HA H 1 4.788 . . . . . . A 39 TYR HA . 18710 1 430 . 1 1 38 38 TYR HB3 H 1 2.853 . . . . . . A 39 TYR HB3 . 18710 1 431 . 1 1 38 38 TYR HD2 H 1 6.85 . . . . . . A 39 TYR HD2 . 18710 1 432 . 1 1 38 38 TYR HE2 H 1 6.75 . . . . . . A 39 TYR HE2 . 18710 1 433 . 1 1 38 38 TYR C C 13 176.738 . . . . . . A 39 TYR C . 18710 1 434 . 1 1 38 38 TYR CA C 13 58.938 . . . . . . A 39 TYR CA . 18710 1 435 . 1 1 38 38 TYR CB C 13 40.26 . . . . . . A 39 TYR CB . 18710 1 436 . 1 1 38 38 TYR CD2 C 13 132.859 . . . . . . A 39 TYR CD2 . 18710 1 437 . 1 1 38 38 TYR CE2 C 13 118.519 . . . . . . A 39 TYR CE2 . 18710 1 438 . 1 1 38 38 TYR N N 15 122.666 . . . . . . A 39 TYR N . 18710 1 439 . 1 1 39 39 ASP H H 1 8.707 . . . . . . A 40 ASP H . 18710 1 440 . 1 1 39 39 ASP HA H 1 4.688 . . . . . . A 40 ASP HA . 18710 1 441 . 1 1 39 39 ASP HB2 H 1 2.825 . . . . . . A 40 ASP HB2 . 18710 1 442 . 1 1 39 39 ASP HB3 H 1 3.334 . . . . . . A 40 ASP HB3 . 18710 1 443 . 1 1 39 39 ASP C C 13 178.719 . . . . . . A 40 ASP C . 18710 1 444 . 1 1 39 39 ASP CA C 13 52.230 . . . . . . A 40 ASP CA . 18710 1 445 . 1 1 39 39 ASP CB C 13 40.964 . . . . . . A 40 ASP CB . 18710 1 446 . 1 1 39 39 ASP N N 15 123.525 . . . . . . A 40 ASP N . 18710 1 447 . 1 1 40 40 GLU H H 1 9.098 . . . . . . A 41 GLU H . 18710 1 448 . 1 1 40 40 GLU HA H 1 4.149 . . . . . . A 41 GLU HA . 18710 1 449 . 1 1 40 40 GLU HB3 H 1 2.094 . . . . . . A 41 GLU HB3 . 18710 1 450 . 1 1 40 40 GLU HG3 H 1 2.359 . . . . . . A 41 GLU HG3 . 18710 1 451 . 1 1 40 40 GLU C C 13 177.487 . . . . . . A 41 GLU C . 18710 1 452 . 1 1 40 40 GLU CA C 13 58.920 . . . . . . A 41 GLU CA . 18710 1 453 . 1 1 40 40 GLU CB C 13 28.653 . . . . . . A 41 GLU CB . 18710 1 454 . 1 1 40 40 GLU CG C 13 35.895 . . . . . . A 41 GLU CG . 18710 1 455 . 1 1 40 40 GLU N N 15 118.054 . . . . . . A 41 GLU N . 18710 1 456 . 1 1 41 41 LYS H H 1 8.104 . . . . . . A 42 LYS H . 18710 1 457 . 1 1 41 41 LYS HA H 1 4.371 . . . . . . A 42 LYS HA . 18710 1 458 . 1 1 41 41 LYS HB2 H 1 1.771 . . . . . . A 42 LYS HB2 . 18710 1 459 . 1 1 41 41 LYS HB3 H 1 2.026 . . . . . . A 42 LYS HB3 . 18710 1 460 . 1 1 41 41 LYS HG2 H 1 1.316 . . . . . . A 42 LYS HG2 . 18710 1 461 . 1 1 41 41 LYS HG3 H 1 1.403 . . . . . . A 42 LYS HG3 . 18710 1 462 . 1 1 41 41 LYS HD3 H 1 1.625 . . . . . . A 42 LYS HD3 . 18710 1 463 . 1 1 41 41 LYS HE3 H 1 2.946 . . . . . . A 42 LYS HE3 . 18710 1 464 . 1 1 41 41 LYS C C 13 175.319 . . . . . . A 42 LYS C . 18710 1 465 . 1 1 41 41 LYS CA C 13 55.387 . . . . . . A 42 LYS CA . 18710 1 466 . 1 1 41 41 LYS CB C 13 31.935 . . . . . . A 42 LYS CB . 18710 1 467 . 1 1 41 41 LYS CG C 13 25.392 . . . . . . A 42 LYS CG . 18710 1 468 . 1 1 41 41 LYS CD C 13 28.922 . . . . . . A 42 LYS CD . 18710 1 469 . 1 1 41 41 LYS CE C 13 42.071 . . . . . . A 42 LYS CE . 18710 1 470 . 1 1 41 41 LYS N N 15 120.287 . . . . . . A 42 LYS N . 18710 1 471 . 1 1 42 42 ARG H H 1 8.305 . . . . . . A 43 ARG H . 18710 1 472 . 1 1 42 42 ARG HA H 1 3.574 . . . . . . A 43 ARG HA . 18710 1 473 . 1 1 42 42 ARG HB3 H 1 2.039 . . . . . . A 43 ARG HB3 . 18710 1 474 . 1 1 42 42 ARG HG2 H 1 1.408 . . . . . . A 43 ARG HG2 . 18710 1 475 . 1 1 42 42 ARG HG3 H 1 1.495 . . . . . . A 43 ARG HG3 . 18710 1 476 . 1 1 42 42 ARG HD3 H 1 2.946 . . . . . . A 43 ARG HD3 . 18710 1 477 . 1 1 42 42 ARG HE H 1 6.906 . . . . . . A 43 ARG HE . 18710 1 478 . 1 1 42 42 ARG C C 13 174.823 . . . . . . A 43 ARG C . 18710 1 479 . 1 1 42 42 ARG CA C 13 57.119 . . . . . . A 43 ARG CA . 18710 1 480 . 1 1 42 42 ARG CB C 13 25.584 . . . . . . A 43 ARG CB . 18710 1 481 . 1 1 42 42 ARG CG C 13 26.567 . . . . . . A 43 ARG CG . 18710 1 482 . 1 1 42 42 ARG CD C 13 42.071 . . . . . . A 43 ARG CD . 18710 1 483 . 1 1 42 42 ARG N N 15 113.150 . . . . . . A 43 ARG N . 18710 1 484 . 1 1 42 42 ARG NE N 15 82.79 . . . . . . A 43 ARG NE . 18710 1 485 . 1 1 43 43 ASN H H 1 8.771 . . . . . . A 44 ASN H . 18710 1 486 . 1 1 43 43 ASN HA H 1 4.954 . . . . . . A 44 ASN HA . 18710 1 487 . 1 1 43 43 ASN HB2 H 1 2.583 . . . . . . A 44 ASN HB2 . 18710 1 488 . 1 1 43 43 ASN HB3 H 1 2.90 . . . . . . A 44 ASN HB3 . 18710 1 489 . 1 1 43 43 ASN HD21 H 1 7.142 . . . . . . A 44 ASN HD21 . 18710 1 490 . 1 1 43 43 ASN HD22 H 1 8.343 . . . . . . A 44 ASN HD22 . 18710 1 491 . 1 1 43 43 ASN C C 13 174.806 . . . . . . A 44 ASN C . 18710 1 492 . 1 1 43 43 ASN CA C 13 52.653 . . . . . . A 44 ASN CA . 18710 1 493 . 1 1 43 43 ASN CB C 13 39.081 . . . . . . A 44 ASN CB . 18710 1 494 . 1 1 43 43 ASN N N 15 118.284 . . . . . . A 44 ASN N . 18710 1 495 . 1 1 43 43 ASN ND2 N 15 117.682 . . . . . . A 44 ASN ND2 . 18710 1 496 . 1 1 44 44 LEU H H 1 8.740 . . . . . . A 45 LEU H . 18710 1 497 . 1 1 44 44 LEU HA H 1 4.040 . . . . . . A 45 LEU HA . 18710 1 498 . 1 1 44 44 LEU HB2 H 1 1.167 . . . . . . A 45 LEU HB2 . 18710 1 499 . 1 1 44 44 LEU HB3 H 1 1.475 . . . . . . A 45 LEU HB3 . 18710 1 500 . 1 1 44 44 LEU HG H 1 1.213 . . . . . . A 45 LEU HG . 18710 1 501 . 1 1 44 44 LEU HD11 H 1 0.140 . . . . . . A 45 LEU HD11 . 18710 1 502 . 1 1 44 44 LEU HD12 H 1 0.140 . . . . . . A 45 LEU HD12 . 18710 1 503 . 1 1 44 44 LEU HD13 H 1 0.140 . . . . . . A 45 LEU HD13 . 18710 1 504 . 1 1 44 44 LEU HD21 H 1 0.338 . . . . . . A 45 LEU HD21 . 18710 1 505 . 1 1 44 44 LEU HD22 H 1 0.338 . . . . . . A 45 LEU HD22 . 18710 1 506 . 1 1 44 44 LEU HD23 H 1 0.338 . . . . . . A 45 LEU HD23 . 18710 1 507 . 1 1 44 44 LEU C C 13 175.554 . . . . . . A 45 LEU C . 18710 1 508 . 1 1 44 44 LEU CA C 13 55.030 . . . . . . A 45 LEU CA . 18710 1 509 . 1 1 44 44 LEU CB C 13 42.855 . . . . . . A 45 LEU CB . 18710 1 510 . 1 1 44 44 LEU CG C 13 26.435 . . . . . . A 45 LEU CG . 18710 1 511 . 1 1 44 44 LEU CD1 C 13 22.714 . . . . . . A 45 LEU CD1 . 18710 1 512 . 1 1 44 44 LEU CD2 C 13 25.128 . . . . . . A 45 LEU CD2 . 18710 1 513 . 1 1 44 44 LEU N N 15 126.852 . . . . . . A 45 LEU N . 18710 1 514 . 1 1 45 45 GLN H H 1 8.462 . . . . . . A 46 GLN H . 18710 1 515 . 1 1 45 45 GLN HA H 1 4.640 . . . . . . A 46 GLN HA . 18710 1 516 . 1 1 45 45 GLN HB2 H 1 1.844 . . . . . . A 46 GLN HB2 . 18710 1 517 . 1 1 45 45 GLN HB3 H 1 2.004 . . . . . . A 46 GLN HB3 . 18710 1 518 . 1 1 45 45 GLN HG3 H 1 2.273 . . . . . . A 46 GLN HG3 . 18710 1 519 . 1 1 45 45 GLN HE21 H 1 6.822 . . . . . . A 46 GLN HE21 . 18710 1 520 . 1 1 45 45 GLN HE22 H 1 7.604 . . . . . . A 46 GLN HE22 . 18710 1 521 . 1 1 45 45 GLN C C 13 174.603 . . . . . . A 46 GLN C . 18710 1 522 . 1 1 45 45 GLN CA C 13 53.797 . . . . . . A 46 GLN CA . 18710 1 523 . 1 1 45 45 GLN CB C 13 32.400 . . . . . . A 46 GLN CB . 18710 1 524 . 1 1 45 45 GLN CG C 13 33.132 . . . . . . A 46 GLN CG . 18710 1 525 . 1 1 45 45 GLN N N 15 120.892 . . . . . . A 46 GLN N . 18710 1 526 . 1 1 45 45 GLN NE2 N 15 111.269 . . . . . . A 46 GLN NE2 . 18710 1 527 . 1 1 46 46 CYS H H 1 9.292 . . . . . . A 47 CYS H . 18710 1 528 . 1 1 46 46 CYS HA H 1 4.754 . . . . . . A 47 CYS HA . 18710 1 529 . 1 1 46 46 CYS HB2 H 1 2.488 . . . . . . A 47 CYS HB2 . 18710 1 530 . 1 1 46 46 CYS HB3 H 1 1.611 . . . . . . A 47 CYS HB3 . 18710 1 531 . 1 1 46 46 CYS C C 13 171.892 . . . . . . A 47 CYS C . 18710 1 532 . 1 1 46 46 CYS CA C 13 55.011 . . . . . . A 47 CYS CA . 18710 1 533 . 1 1 46 46 CYS CB C 13 38.063 . . . . . . A 47 CYS CB . 18710 1 534 . 1 1 46 46 CYS N N 15 122.189 . . . . . . A 47 CYS N . 18710 1 535 . 1 1 47 47 ILE H H 1 8.724 . . . . . . A 48 ILE H . 18710 1 536 . 1 1 47 47 ILE HA H 1 4.270 . . . . . . A 48 ILE HA . 18710 1 537 . 1 1 47 47 ILE HB H 1 2.175 . . . . . . A 48 ILE HB . 18710 1 538 . 1 1 47 47 ILE HG12 H 1 1.584 . . . . . . A 48 ILE HG12 . 18710 1 539 . 1 1 47 47 ILE HG13 H 1 1.159 . . . . . . A 48 ILE HG13 . 18710 1 540 . 1 1 47 47 ILE HG21 H 1 0.714 . . . . . . A 48 ILE HG21 . 18710 1 541 . 1 1 47 47 ILE HG22 H 1 0.714 . . . . . . A 48 ILE HG22 . 18710 1 542 . 1 1 47 47 ILE HG23 H 1 0.714 . . . . . . A 48 ILE HG23 . 18710 1 543 . 1 1 47 47 ILE HD11 H 1 0.711 . . . . . . A 48 ILE HD11 . 18710 1 544 . 1 1 47 47 ILE HD12 H 1 0.711 . . . . . . A 48 ILE HD12 . 18710 1 545 . 1 1 47 47 ILE HD13 H 1 0.711 . . . . . . A 48 ILE HD13 . 18710 1 546 . 1 1 47 47 ILE C C 13 175.922 . . . . . . A 48 ILE C . 18710 1 547 . 1 1 47 47 ILE CA C 13 60.331 . . . . . . A 48 ILE CA . 18710 1 548 . 1 1 47 47 ILE CB C 13 37.963 . . . . . . A 48 ILE CB . 18710 1 549 . 1 1 47 47 ILE CG1 C 13 27.577 . . . . . . A 48 ILE CG1 . 18710 1 550 . 1 1 47 47 ILE CG2 C 13 18.044 . . . . . . A 48 ILE CG2 . 18710 1 551 . 1 1 47 47 ILE CD1 C 13 12.014 . . . . . . A 48 ILE CD1 . 18710 1 552 . 1 1 47 47 ILE N N 15 129.091 . . . . . . A 48 ILE N . 18710 1 553 . 1 1 48 48 CYS H H 1 8.457 . . . . . . A 49 CYS H . 18710 1 554 . 1 1 48 48 CYS HA H 1 5.228 . . . . . . A 49 CYS HA . 18710 1 555 . 1 1 48 48 CYS HB2 H 1 2.628 . . . . . . A 49 CYS HB2 . 18710 1 556 . 1 1 48 48 CYS HB3 H 1 2.513 . . . . . . A 49 CYS HB3 . 18710 1 557 . 1 1 48 48 CYS C C 13 172.511 . . . . . . A 49 CYS C . 18710 1 558 . 1 1 48 48 CYS CA C 13 51.590 . . . . . . A 49 CYS CA . 18710 1 559 . 1 1 48 48 CYS CB C 13 35.534 . . . . . . A 49 CYS CB . 18710 1 560 . 1 1 48 48 CYS N N 15 126.727 . . . . . . A 49 CYS N . 18710 1 561 . 1 1 49 49 ASP H H 1 8.896 . . . . . . A 50 ASP H . 18710 1 562 . 1 1 49 49 ASP HA H 1 5.510 . . . . . . A 50 ASP HA . 18710 1 563 . 1 1 49 49 ASP HB2 H 1 2.264 . . . . . . A 50 ASP HB2 . 18710 1 564 . 1 1 49 49 ASP HB3 H 1 3.099 . . . . . . A 50 ASP HB3 . 18710 1 565 . 1 1 49 49 ASP C C 13 176.217 . . . . . . A 50 ASP C . 18710 1 566 . 1 1 49 49 ASP CA C 13 52.083 . . . . . . A 50 ASP CA . 18710 1 567 . 1 1 49 49 ASP CB C 13 42.870 . . . . . . A 50 ASP CB . 18710 1 568 . 1 1 49 49 ASP N N 15 122.574 . . . . . . A 50 ASP N . 18710 1 569 . 1 1 50 50 TYR H H 1 9.819 . . . . . . A 51 TYR H . 18710 1 570 . 1 1 50 50 TYR HA H 1 4.116 . . . . . . A 51 TYR HA . 18710 1 571 . 1 1 50 50 TYR HB2 H 1 2.846 . . . . . . A 51 TYR HB2 . 18710 1 572 . 1 1 50 50 TYR HB3 H 1 3.396 . . . . . . A 51 TYR HB3 . 18710 1 573 . 1 1 50 50 TYR HD2 H 1 7.30 . . . . . . A 51 TYR HD2 . 18710 1 574 . 1 1 50 50 TYR HE2 H 1 6.68 . . . . . . A 51 TYR HE2 . 18710 1 575 . 1 1 50 50 TYR C C 13 175.491 . . . . . . A 51 TYR C . 18710 1 576 . 1 1 50 50 TYR CA C 13 59.295 . . . . . . A 51 TYR CA . 18710 1 577 . 1 1 50 50 TYR CB C 13 38.54 . . . . . . A 51 TYR CB . 18710 1 578 . 1 1 50 50 TYR CD2 C 13 133.515 . . . . . . A 51 TYR CD2 . 18710 1 579 . 1 1 50 50 TYR CE2 C 13 118.041 . . . . . . A 51 TYR CE2 . 18710 1 580 . 1 1 50 50 TYR N N 15 125.641 . . . . . . A 51 TYR N . 18710 1 581 . 1 1 51 51 CYS H H 1 9.70 . . . . . . A 52 CYS H . 18710 1 582 . 1 1 51 51 CYS HA H 1 4.372 . . . . . . A 52 CYS HA . 18710 1 583 . 1 1 51 51 CYS HB2 H 1 3.065 . . . . . . A 52 CYS HB2 . 18710 1 584 . 1 1 51 51 CYS HB3 H 1 3.492 . . . . . . A 52 CYS HB3 . 18710 1 585 . 1 1 51 51 CYS C C 13 173.129 . . . . . . A 52 CYS C . 18710 1 586 . 1 1 51 51 CYS CA C 13 55.025 . . . . . . A 52 CYS CA . 18710 1 587 . 1 1 51 51 CYS CB C 13 44.241 . . . . . . A 52 CYS CB . 18710 1 588 . 1 1 51 51 CYS N N 15 121.04 . . . . . . A 52 CYS N . 18710 1 589 . 1 1 52 52 GLU H H 1 8.466 . . . . . . A 53 GLU H . 18710 1 590 . 1 1 52 52 GLU HA H 1 4.265 . . . . . . A 53 GLU HA . 18710 1 591 . 1 1 52 52 GLU HB2 H 1 1.683 . . . . . . A 53 GLU HB2 . 18710 1 592 . 1 1 52 52 GLU HB3 H 1 1.957 . . . . . . A 53 GLU HB3 . 18710 1 593 . 1 1 52 52 GLU HG2 H 1 2.109 . . . . . . A 53 GLU HG2 . 18710 1 594 . 1 1 52 52 GLU HG3 H 1 2.230 . . . . . . A 53 GLU HG3 . 18710 1 595 . 1 1 52 52 GLU C C 13 174.253 . . . . . . A 53 GLU C . 18710 1 596 . 1 1 52 52 GLU CA C 13 55.200 . . . . . . A 53 GLU CA . 18710 1 597 . 1 1 52 52 GLU CB C 13 31.198 . . . . . . A 53 GLU CB . 18710 1 598 . 1 1 52 52 GLU CG C 13 35.452 . . . . . . A 53 GLU CG . 18710 1 599 . 1 1 52 52 GLU N N 15 121.628 . . . . . . A 53 GLU N . 18710 1 600 . 1 1 53 53 TYR H H 1 7.982 . . . . . . A 54 TYR H . 18710 1 601 . 1 1 53 53 TYR HA H 1 4.076 . . . . . . A 54 TYR HA . 18710 1 602 . 1 1 53 53 TYR HB2 H 1 2.653 . . . . . . A 54 TYR HB2 . 18710 1 603 . 1 1 53 53 TYR HB3 H 1 3.111 . . . . . . A 54 TYR HB3 . 18710 1 604 . 1 1 53 53 TYR HD2 H 1 7.14 . . . . . . A 54 TYR HD2 . 18710 1 605 . 1 1 53 53 TYR HE2 H 1 6.78 . . . . . . A 54 TYR HE2 . 18710 1 606 . 1 1 53 53 TYR CA C 13 59.695 . . . . . . A 54 TYR CA . 18710 1 607 . 1 1 53 53 TYR CB C 13 39.40 . . . . . . A 54 TYR CB . 18710 1 608 . 1 1 53 53 TYR CD2 C 13 133.388 . . . . . . A 54 TYR CD2 . 18710 1 609 . 1 1 53 53 TYR CE2 C 13 117.793 . . . . . . A 54 TYR CE2 . 18710 1 610 . 1 1 53 53 TYR N N 15 125.914 . . . . . . A 54 TYR N . 18710 1 stop_ save_