data_19460 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19460 _Entry.Title ; Solution structure of ShK-like immunomodulatory peptide from Ancylostoma caninum (hookworm) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-28 _Entry.Accession_date 2013-08-28 _Entry.Last_release_date 2014-06-30 _Entry.Original_release_date 2014-06-30 _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 Sandeep Chhabra . . . 19460 2 James Swarbrick . D. . 19460 3 Biswaranjan Mohanty . . . 19460 4 'Shih Chieh' Chang . . . 19460 5 George Chandy . K. . 19460 6 Michael Pennington . W. . 19460 7 Raymond Norton . S. . 19460 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' . 19460 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID hookworm . 19460 Kv1.3 . 19460 'ShK-like peptide' . 19460 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19460 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 196 19460 '15N chemical shifts' 56 19460 '1H chemical shifts' 309 19460 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 1 . . 2014-06-30 2013-08-28 original author . 19460 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19450 'ShK-like immunomodulatory peptide from Brugia malayi' 19460 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19460 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24891519 _Citation.Full_citation . _Citation.Title 'Kv1.3 channel-blocking immunomodulatory peptides from parasitic worms: implications for autoimmune diseases' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Faseb J.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 sandeep chhabra . . . 19460 1 2 'Shih Chieh' Chang . . . 19460 1 3 Hai Nguyen . M. . 19460 1 4 Redwan Huq . . . 19460 1 5 Mark Tanner . R. . 19460 1 6 Luz Londono . M. . 19460 1 7 Rosendo Estrada . . . 19460 1 8 Vikas Dhawan . . . 19460 1 9 Satendra Chauhan . . . 19460 1 10 Sanjeev Upadhyay . K. . 19460 1 11 Mariel Figueros . . . 19460 1 12 Biswaranjan Mohanty . . . 19460 1 13 James Swarbrick . D. . 19460 1 14 Heike Wulff . . . 19460 1 15 Shawn Iadonato . P. . 19460 1 16 George Gutman . A. . 19460 1 17 Christine Beeton . . . 19460 1 18 Michael Pennington . W. . 19460 1 19 Raymond Norton . S. . 19460 1 20 George Chandy . K. . 19460 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19460 _Assembly.ID 1 _Assembly.Name 'ShK-like immunomodulatory peptide from Ancylostoma caninum' _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 'ShK-like immunomodulatory peptide' 1 $ShK-like_peptide_Ac A . yes native no no . . . 19460 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 ShK-like_peptide 1 CYS 12 12 SG . 1 ShK-like_peptide 1 CYS 49 49 SG . ShK-like_peptide 12 CYS SG . ShK-like_peptide 49 CYS SG 19460 1 2 disulfide single . 1 ShK-like_peptide 1 CYS 20 20 SG . 1 ShK-like_peptide 1 CYS 42 42 SG . ShK-like_peptide 20 CYS SG . ShK-like_peptide 42 CYS SG 19460 1 3 disulfide single . 1 ShK-like_peptide 1 CYS 29 29 SG . 1 ShK-like_peptide 1 CYS 46 46 SG . ShK-like_peptide 29 CYS SG . ShK-like_peptide 46 CYS SG 19460 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ShK-like_peptide_Ac _Entity.Sf_category entity _Entity.Sf_framecode ShK-like_peptide_Ac _Entity.Entry_ID 19460 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ShK-like_peptide_Ac _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 ; NDIRTAADMEHCADEKNFDC RRSLRNGDCDNDDKLLEMGY YCPVTCGFCEP ; _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 51 _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 5858.490 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MD0 . "Solution Structure Of Shk-like Immunomodulatory Peptide From Ancylostoma Caninum (hookworm)" . . . . . 100.00 51 100.00 100.00 2.83e-28 . . . . 19460 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 . ASN . 19460 1 2 . ASP . 19460 1 3 . ILE . 19460 1 4 . ARG . 19460 1 5 . THR . 19460 1 6 . ALA . 19460 1 7 . ALA . 19460 1 8 . ASP . 19460 1 9 . MET . 19460 1 10 . GLU . 19460 1 11 . HIS . 19460 1 12 . CYS . 19460 1 13 . ALA . 19460 1 14 . ASP . 19460 1 15 . GLU . 19460 1 16 . LYS . 19460 1 17 . ASN . 19460 1 18 . PHE . 19460 1 19 . ASP . 19460 1 20 . CYS . 19460 1 21 . ARG . 19460 1 22 . ARG . 19460 1 23 . SER . 19460 1 24 . LEU . 19460 1 25 . ARG . 19460 1 26 . ASN . 19460 1 27 . GLY . 19460 1 28 . ASP . 19460 1 29 . CYS . 19460 1 30 . ASP . 19460 1 31 . ASN . 19460 1 32 . ASP . 19460 1 33 . ASP . 19460 1 34 . LYS . 19460 1 35 . LEU . 19460 1 36 . LEU . 19460 1 37 . GLU . 19460 1 38 . MET . 19460 1 39 . GLY . 19460 1 40 . TYR . 19460 1 41 . TYR . 19460 1 42 . CYS . 19460 1 43 . PRO . 19460 1 44 . VAL . 19460 1 45 . THR . 19460 1 46 . CYS . 19460 1 47 . GLY . 19460 1 48 . PHE . 19460 1 49 . CYS . 19460 1 50 . GLU . 19460 1 51 . PRO . 19460 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 . ASN 1 1 19460 1 . ASP 2 2 19460 1 . ILE 3 3 19460 1 . ARG 4 4 19460 1 . THR 5 5 19460 1 . ALA 6 6 19460 1 . ALA 7 7 19460 1 . ASP 8 8 19460 1 . MET 9 9 19460 1 . GLU 10 10 19460 1 . HIS 11 11 19460 1 . CYS 12 12 19460 1 . ALA 13 13 19460 1 . ASP 14 14 19460 1 . GLU 15 15 19460 1 . LYS 16 16 19460 1 . ASN 17 17 19460 1 . PHE 18 18 19460 1 . ASP 19 19 19460 1 . CYS 20 20 19460 1 . ARG 21 21 19460 1 . ARG 22 22 19460 1 . SER 23 23 19460 1 . LEU 24 24 19460 1 . ARG 25 25 19460 1 . ASN 26 26 19460 1 . GLY 27 27 19460 1 . ASP 28 28 19460 1 . CYS 29 29 19460 1 . ASP 30 30 19460 1 . ASN 31 31 19460 1 . ASP 32 32 19460 1 . ASP 33 33 19460 1 . LYS 34 34 19460 1 . LEU 35 35 19460 1 . LEU 36 36 19460 1 . GLU 37 37 19460 1 . MET 38 38 19460 1 . GLY 39 39 19460 1 . TYR 40 40 19460 1 . TYR 41 41 19460 1 . CYS 42 42 19460 1 . PRO 43 43 19460 1 . VAL 44 44 19460 1 . THR 45 45 19460 1 . CYS 46 46 19460 1 . GLY 47 47 19460 1 . PHE 48 48 19460 1 . CYS 49 49 19460 1 . GLU 50 50 19460 1 . PRO 51 51 19460 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 19460 _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 $ShK-like_peptide_Ac . 29170 organism . 'Ancylostoma caninum' 'dog hookworm' . . Eukaryota Metazoa Ancylostoma caninum . . . . . . . . . . . . . . . . . . hookworm . . 19460 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 19460 _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 $ShK-like_peptide_Ac . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli DE3 . . . . . . . . . . . . . . . pET32a . . . . . . 19460 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19460 _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 ShK-like_peptide_Ac '[U-100% 13C; U-100% 15N]' . . 1 $ShK-like_peptide_Ac . . 1 . . mM . . . . 19460 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19460 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19460 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19460 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 19460 _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 pH 5.4 . pH 19460 1 pressure 1 . atm 19460 1 temperature 298 . K 19460 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19460 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19460 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19460 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19460 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19460 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19460 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 19460 _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19460 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19460 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19460 _Software.ID 4 _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' . . 19460 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19460 4 stop_ save_ save_CcpNmr _Software.Sf_category software _Software.Sf_framecode CcpNmr _Software.Entry_ID 19460 _Software.ID 5 _Software.Name CCPNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19460 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19460 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 19460 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19460 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19460 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 19460 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 19460 1 2 spectrometer_2 Bruker Avance . 800 . . . 19460 1 3 spectrometer_3 Bruker Avance . 600 . . . 19460 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 19460 _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 . . . . . . . . . . . . . . . . 19460 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19460 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19460 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19460 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19460 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19460 1 7 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19460 1 8 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19460 1 9 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19460 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 19460 _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 dioxane 'methylene protons' . . . . ppm 3.75 internal indirect 0.251449530 . . . . . . . . . 19460 1 H 1 dioxane 'methylene protons' . . . . ppm 3.75 internal direct 1.000000000 . . . . . . . . . 19460 1 N 15 dioxane 'methylene protons' . . . . ppm 3.75 internal indirect 0.101329118 . . . . . . . . . 19460 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 19460 _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' . . . 19460 1 2 '3D HNCA' . . . 19460 1 3 '3D HNCACB' . . . 19460 1 4 '3D HN(CO)CA' . . . 19460 1 5 '3D CBCA(CO)NH' . . . 19460 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 ASN HD21 H 1 7.699 0.000 . . . . . A 1 ASN HD21 . 19460 1 2 . 1 1 1 1 ASN HD22 H 1 7.709 0.000 . . . . . A 1 ASN HD22 . 19460 1 3 . 1 1 1 1 ASN C C 13 171.518 0.000 . . . . . A 1 ASN C . 19460 1 4 . 1 1 1 1 ASN ND2 N 15 112.177 0.016 . . . . . A 1 ASN ND2 . 19460 1 5 . 1 1 2 2 ASP H H 1 8.735 0.000 . . . . . A 2 ASP H . 19460 1 6 . 1 1 2 2 ASP HA H 1 4.685 0.000 . . . . . A 2 ASP HA . 19460 1 7 . 1 1 2 2 ASP HB2 H 1 2.574 0.003 . . . . . A 2 ASP HB2 . 19460 1 8 . 1 1 2 2 ASP HB3 H 1 2.721 0.009 . . . . . A 2 ASP HB3 . 19460 1 9 . 1 1 2 2 ASP C C 13 175.735 0.000 . . . . . A 2 ASP C . 19460 1 10 . 1 1 2 2 ASP CA C 13 53.965 0.046 . . . . . A 2 ASP CA . 19460 1 11 . 1 1 2 2 ASP CB C 13 41.031 0.018 . . . . . A 2 ASP CB . 19460 1 12 . 1 1 2 2 ASP N N 15 121.839 0.000 . . . . . A 2 ASP N . 19460 1 13 . 1 1 3 3 ILE H H 1 8.204 0.000 . . . . . A 3 ILE H . 19460 1 14 . 1 1 3 3 ILE HA H 1 4.109 0.003 . . . . . A 3 ILE HA . 19460 1 15 . 1 1 3 3 ILE HB H 1 1.849 0.001 . . . . . A 3 ILE HB . 19460 1 16 . 1 1 3 3 ILE HG12 H 1 1.410 0.000 . . . . . A 3 ILE HG12 . 19460 1 17 . 1 1 3 3 ILE HG13 H 1 1.158 0.000 . . . . . A 3 ILE HG13 . 19460 1 18 . 1 1 3 3 ILE HG21 H 1 0.850 0.000 . . . . . A 3 ILE HG21 . 19460 1 19 . 1 1 3 3 ILE HG22 H 1 0.850 0.000 . . . . . A 3 ILE HG22 . 19460 1 20 . 1 1 3 3 ILE HG23 H 1 0.850 0.000 . . . . . A 3 ILE HG23 . 19460 1 21 . 1 1 3 3 ILE HD11 H 1 0.818 0.002 . . . . . A 3 ILE HD11 . 19460 1 22 . 1 1 3 3 ILE HD12 H 1 0.818 0.002 . . . . . A 3 ILE HD12 . 19460 1 23 . 1 1 3 3 ILE HD13 H 1 0.818 0.002 . . . . . A 3 ILE HD13 . 19460 1 24 . 1 1 3 3 ILE C C 13 176.131 0.000 . . . . . A 3 ILE C . 19460 1 25 . 1 1 3 3 ILE CA C 13 60.961 0.015 . . . . . A 3 ILE CA . 19460 1 26 . 1 1 3 3 ILE CB C 13 38.238 0.027 . . . . . A 3 ILE CB . 19460 1 27 . 1 1 3 3 ILE CG1 C 13 26.982 0.066 . . . . . A 3 ILE CG1 . 19460 1 28 . 1 1 3 3 ILE CG2 C 13 17.282 0.064 . . . . . A 3 ILE CG2 . 19460 1 29 . 1 1 3 3 ILE CD1 C 13 12.817 0.089 . . . . . A 3 ILE CD1 . 19460 1 30 . 1 1 3 3 ILE N N 15 121.374 0.000 . . . . . A 3 ILE N . 19460 1 31 . 1 1 4 4 ARG H H 1 8.378 0.000 . . . . . A 4 ARG H . 19460 1 32 . 1 1 4 4 ARG HA H 1 4.361 0.001 . . . . . A 4 ARG HA . 19460 1 33 . 1 1 4 4 ARG HB2 H 1 1.736 0.002 . . . . . A 4 ARG HB2 . 19460 1 34 . 1 1 4 4 ARG HB3 H 1 1.776 0.002 . . . . . A 4 ARG HB3 . 19460 1 35 . 1 1 4 4 ARG HG2 H 1 1.547 0.002 . . . . . A 4 ARG HG2 . 19460 1 36 . 1 1 4 4 ARG HG3 H 1 1.593 0.015 . . . . . A 4 ARG HG3 . 19460 1 37 . 1 1 4 4 ARG HD2 H 1 3.127 0.001 . . . . . A 4 ARG HD2 . 19460 1 38 . 1 1 4 4 ARG HD3 H 1 3.127 0.001 . . . . . A 4 ARG HD3 . 19460 1 39 . 1 1 4 4 ARG HE H 1 7.337 0.000 . . . . . A 4 ARG HE . 19460 1 40 . 1 1 4 4 ARG C C 13 176.279 0.000 . . . . . A 4 ARG C . 19460 1 41 . 1 1 4 4 ARG CA C 13 55.740 0.019 . . . . . A 4 ARG CA . 19460 1 42 . 1 1 4 4 ARG CB C 13 30.577 0.127 . . . . . A 4 ARG CB . 19460 1 43 . 1 1 4 4 ARG CG C 13 26.793 0.128 . . . . . A 4 ARG CG . 19460 1 44 . 1 1 4 4 ARG CD C 13 43.120 0.083 . . . . . A 4 ARG CD . 19460 1 45 . 1 1 4 4 ARG N N 15 124.665 0.000 . . . . . A 4 ARG N . 19460 1 46 . 1 1 4 4 ARG NE N 15 88.8 0.000 . . . . . A 4 ARG NE . 19460 1 47 . 1 1 5 5 THR H H 1 8.200 0.000 . . . . . A 5 THR H . 19460 1 48 . 1 1 5 5 THR HA H 1 4.340 0.001 . . . . . A 5 THR HA . 19460 1 49 . 1 1 5 5 THR HB H 1 4.233 0.000 . . . . . A 5 THR HB . 19460 1 50 . 1 1 5 5 THR HG21 H 1 1.167 0.001 . . . . . A 5 THR HG21 . 19460 1 51 . 1 1 5 5 THR HG22 H 1 1.167 0.001 . . . . . A 5 THR HG22 . 19460 1 52 . 1 1 5 5 THR HG23 H 1 1.167 0.001 . . . . . A 5 THR HG23 . 19460 1 53 . 1 1 5 5 THR C C 13 174.362 0.000 . . . . . A 5 THR C . 19460 1 54 . 1 1 5 5 THR CA C 13 61.127 0.025 . . . . . A 5 THR CA . 19460 1 55 . 1 1 5 5 THR CB C 13 69.840 0.022 . . . . . A 5 THR CB . 19460 1 56 . 1 1 5 5 THR CG2 C 13 21.314 0.024 . . . . . A 5 THR CG2 . 19460 1 57 . 1 1 5 5 THR N N 15 114.675 0.000 . . . . . A 5 THR N . 19460 1 58 . 1 1 6 6 ALA H H 1 8.308 0.000 . . . . . A 6 ALA H . 19460 1 59 . 1 1 6 6 ALA HA H 1 4.249 0.001 . . . . . A 6 ALA HA . 19460 1 60 . 1 1 6 6 ALA HB1 H 1 1.374 0.000 . . . . . A 6 ALA HB1 . 19460 1 61 . 1 1 6 6 ALA HB2 H 1 1.374 0.000 . . . . . A 6 ALA HB2 . 19460 1 62 . 1 1 6 6 ALA HB3 H 1 1.374 0.000 . . . . . A 6 ALA HB3 . 19460 1 63 . 1 1 6 6 ALA C C 13 177.708 0.000 . . . . . A 6 ALA C . 19460 1 64 . 1 1 6 6 ALA CA C 13 52.596 0.011 . . . . . A 6 ALA CA . 19460 1 65 . 1 1 6 6 ALA CB C 13 18.902 0.004 . . . . . A 6 ALA CB . 19460 1 66 . 1 1 6 6 ALA N N 15 125.610 0.000 . . . . . A 6 ALA N . 19460 1 67 . 1 1 7 7 ALA H H 1 8.158 0.000 . . . . . A 7 ALA H . 19460 1 68 . 1 1 7 7 ALA HA H 1 4.214 0.000 . . . . . A 7 ALA HA . 19460 1 69 . 1 1 7 7 ALA HB1 H 1 1.343 0.000 . . . . . A 7 ALA HB1 . 19460 1 70 . 1 1 7 7 ALA HB2 H 1 1.343 0.000 . . . . . A 7 ALA HB2 . 19460 1 71 . 1 1 7 7 ALA HB3 H 1 1.343 0.000 . . . . . A 7 ALA HB3 . 19460 1 72 . 1 1 7 7 ALA C C 13 177.679 0.000 . . . . . A 7 ALA C . 19460 1 73 . 1 1 7 7 ALA CA C 13 52.554 0.011 . . . . . A 7 ALA CA . 19460 1 74 . 1 1 7 7 ALA CB C 13 18.895 0.002 . . . . . A 7 ALA CB . 19460 1 75 . 1 1 7 7 ALA N N 15 122.285 0.000 . . . . . A 7 ALA N . 19460 1 76 . 1 1 8 8 ASP H H 1 8.143 0.000 . . . . . A 8 ASP H . 19460 1 77 . 1 1 8 8 ASP HA H 1 4.565 0.002 . . . . . A 8 ASP HA . 19460 1 78 . 1 1 8 8 ASP HB2 H 1 2.754 0.003 . . . . . A 8 ASP HB2 . 19460 1 79 . 1 1 8 8 ASP HB3 H 1 2.694 0.002 . . . . . A 8 ASP HB3 . 19460 1 80 . 1 1 8 8 ASP C C 13 176.337 0.000 . . . . . A 8 ASP C . 19460 1 81 . 1 1 8 8 ASP CA C 13 53.840 0.025 . . . . . A 8 ASP CA . 19460 1 82 . 1 1 8 8 ASP CB C 13 40.532 0.019 . . . . . A 8 ASP CB . 19460 1 83 . 1 1 8 8 ASP N N 15 118.260 0.000 . . . . . A 8 ASP N . 19460 1 84 . 1 1 9 9 MET H H 1 8.141 0.000 . . . . . A 9 MET H . 19460 1 85 . 1 1 9 9 MET HA H 1 4.394 0.003 . . . . . A 9 MET HA . 19460 1 86 . 1 1 9 9 MET HB2 H 1 1.999 0.002 . . . . . A 9 MET HB2 . 19460 1 87 . 1 1 9 9 MET HB3 H 1 2.105 0.001 . . . . . A 9 MET HB3 . 19460 1 88 . 1 1 9 9 MET HG2 H 1 2.587 0.000 . . . . . A 9 MET HG2 . 19460 1 89 . 1 1 9 9 MET HG3 H 1 2.510 0.002 . . . . . A 9 MET HG3 . 19460 1 90 . 1 1 9 9 MET HE1 H 1 2.081 0.001 . . . . . A 9 MET HE1 . 19460 1 91 . 1 1 9 9 MET HE2 H 1 2.081 0.001 . . . . . A 9 MET HE2 . 19460 1 92 . 1 1 9 9 MET HE3 H 1 2.081 0.001 . . . . . A 9 MET HE3 . 19460 1 93 . 1 1 9 9 MET C C 13 176.396 0.000 . . . . . A 9 MET C . 19460 1 94 . 1 1 9 9 MET CA C 13 55.336 0.104 . . . . . A 9 MET CA . 19460 1 95 . 1 1 9 9 MET CB C 13 32.471 0.083 . . . . . A 9 MET CB . 19460 1 96 . 1 1 9 9 MET CG C 13 31.806 0.033 . . . . . A 9 MET CG . 19460 1 97 . 1 1 9 9 MET CE C 13 16.841 0.072 . . . . . A 9 MET CE . 19460 1 98 . 1 1 9 9 MET N N 15 120.030 0.000 . . . . . A 9 MET N . 19460 1 99 . 1 1 10 10 GLU H H 1 8.292 0.000 . . . . . A 10 GLU H . 19460 1 100 . 1 1 10 10 GLU HA H 1 4.154 0.003 . . . . . A 10 GLU HA . 19460 1 101 . 1 1 10 10 GLU HB2 H 1 1.909 0.001 . . . . . A 10 GLU HB2 . 19460 1 102 . 1 1 10 10 GLU HB3 H 1 1.909 0.001 . . . . . A 10 GLU HB3 . 19460 1 103 . 1 1 10 10 GLU HG2 H 1 2.156 0.003 . . . . . A 10 GLU HG2 . 19460 1 104 . 1 1 10 10 GLU HG3 H 1 2.245 0.003 . . . . . A 10 GLU HG3 . 19460 1 105 . 1 1 10 10 GLU C C 13 176.190 0.000 . . . . . A 10 GLU C . 19460 1 106 . 1 1 10 10 GLU CA C 13 56.674 0.024 . . . . . A 10 GLU CA . 19460 1 107 . 1 1 10 10 GLU CB C 13 29.607 0.016 . . . . . A 10 GLU CB . 19460 1 108 . 1 1 10 10 GLU CG C 13 35.471 0.029 . . . . . A 10 GLU CG . 19460 1 109 . 1 1 10 10 GLU N N 15 120.623 0.000 . . . . . A 10 GLU N . 19460 1 110 . 1 1 11 11 HIS H H 1 8.230 0.000 . . . . . A 11 HIS H . 19460 1 111 . 1 1 11 11 HIS HA H 1 4.674 0.000 . . . . . A 11 HIS HA . 19460 1 112 . 1 1 11 11 HIS HB2 H 1 3.083 0.002 . . . . . A 11 HIS HB2 . 19460 1 113 . 1 1 11 11 HIS HB3 H 1 3.254 0.005 . . . . . A 11 HIS HB3 . 19460 1 114 . 1 1 11 11 HIS HD2 H 1 7.318 0.000 . . . . . A 11 HIS HD2 . 19460 1 115 . 1 1 11 11 HIS HE1 H 1 8.574 0.000 . . . . . A 11 HIS HE1 . 19460 1 116 . 1 1 11 11 HIS C C 13 173.434 0.000 . . . . . A 11 HIS C . 19460 1 117 . 1 1 11 11 HIS CA C 13 54.260 0.000 . . . . . A 11 HIS CA . 19460 1 118 . 1 1 11 11 HIS CB C 13 28.816 0.056 . . . . . A 11 HIS CB . 19460 1 119 . 1 1 11 11 HIS CD2 C 13 119.953 0.000 . . . . . A 11 HIS CD2 . 19460 1 120 . 1 1 11 11 HIS CE1 C 13 135.680 0.000 . . . . . A 11 HIS CE1 . 19460 1 121 . 1 1 11 11 HIS N N 15 117.798 0.000 . . . . . A 11 HIS N . 19460 1 122 . 1 1 12 12 CYS H H 1 8.568 0.000 . . . . . A 12 CYS H . 19460 1 123 . 1 1 12 12 CYS HA H 1 4.480 0.000 . . . . . A 12 CYS HA . 19460 1 124 . 1 1 12 12 CYS HB2 H 1 2.957 0.001 . . . . . A 12 CYS HB2 . 19460 1 125 . 1 1 12 12 CYS HB3 H 1 2.910 0.001 . . . . . A 12 CYS HB3 . 19460 1 126 . 1 1 12 12 CYS C C 13 171.960 0.000 . . . . . A 12 CYS C . 19460 1 127 . 1 1 12 12 CYS CA C 13 55.284 0.000 . . . . . A 12 CYS CA . 19460 1 128 . 1 1 12 12 CYS CB C 13 41.280 0.030 . . . . . A 12 CYS CB . 19460 1 129 . 1 1 12 12 CYS N N 15 123.037 0.000 . . . . . A 12 CYS N . 19460 1 130 . 1 1 13 13 ALA H H 1 7.778 0.000 . . . . . A 13 ALA H . 19460 1 131 . 1 1 13 13 ALA HA H 1 4.423 0.000 . . . . . A 13 ALA HA . 19460 1 132 . 1 1 13 13 ALA HB1 H 1 1.217 0.000 . . . . . A 13 ALA HB1 . 19460 1 133 . 1 1 13 13 ALA HB2 H 1 1.217 0.000 . . . . . A 13 ALA HB2 . 19460 1 134 . 1 1 13 13 ALA HB3 H 1 1.217 0.000 . . . . . A 13 ALA HB3 . 19460 1 135 . 1 1 13 13 ALA C C 13 175.866 0.000 . . . . . A 13 ALA C . 19460 1 136 . 1 1 13 13 ALA CA C 13 51.636 0.026 . . . . . A 13 ALA CA . 19460 1 137 . 1 1 13 13 ALA CB C 13 21.355 0.016 . . . . . A 13 ALA CB . 19460 1 138 . 1 1 13 13 ALA N N 15 126.606 0.000 . . . . . A 13 ALA N . 19460 1 139 . 1 1 14 14 ASP H H 1 8.604 0.000 . . . . . A 14 ASP H . 19460 1 140 . 1 1 14 14 ASP HA H 1 4.923 0.000 . . . . . A 14 ASP HA . 19460 1 141 . 1 1 14 14 ASP HB2 H 1 3.114 0.000 . . . . . A 14 ASP HB2 . 19460 1 142 . 1 1 14 14 ASP HB3 H 1 2.509 0.000 . . . . . A 14 ASP HB3 . 19460 1 143 . 1 1 14 14 ASP C C 13 177.310 0.000 . . . . . A 14 ASP C . 19460 1 144 . 1 1 14 14 ASP CA C 13 53.827 0.036 . . . . . A 14 ASP CA . 19460 1 145 . 1 1 14 14 ASP CB C 13 40.869 0.049 . . . . . A 14 ASP CB . 19460 1 146 . 1 1 14 14 ASP N N 15 121.969 0.000 . . . . . A 14 ASP N . 19460 1 147 . 1 1 15 15 GLU H H 1 9.520 0.001 . . . . . A 15 GLU H . 19460 1 148 . 1 1 15 15 GLU HA H 1 4.314 0.000 . . . . . A 15 GLU HA . 19460 1 149 . 1 1 15 15 GLU HB2 H 1 2.286 0.000 . . . . . A 15 GLU HB2 . 19460 1 150 . 1 1 15 15 GLU HB3 H 1 2.436 0.000 . . . . . A 15 GLU HB3 . 19460 1 151 . 1 1 15 15 GLU HG2 H 1 2.425 0.000 . . . . . A 15 GLU HG2 . 19460 1 152 . 1 1 15 15 GLU HG3 H 1 2.542 0.003 . . . . . A 15 GLU HG3 . 19460 1 153 . 1 1 15 15 GLU C C 13 177.531 0.000 . . . . . A 15 GLU C . 19460 1 154 . 1 1 15 15 GLU CA C 13 56.341 0.000 . . . . . A 15 GLU CA . 19460 1 155 . 1 1 15 15 GLU CB C 13 29.836 0.000 . . . . . A 15 GLU CB . 19460 1 156 . 1 1 15 15 GLU CG C 13 36.109 0.000 . . . . . A 15 GLU CG . 19460 1 157 . 1 1 15 15 GLU N N 15 125.948 0.090 . . . . . A 15 GLU N . 19460 1 158 . 1 1 16 16 LYS H H 1 8.591 0.000 . . . . . A 16 LYS H . 19460 1 159 . 1 1 16 16 LYS HA H 1 4.167 0.000 . . . . . A 16 LYS HA . 19460 1 160 . 1 1 16 16 LYS HB2 H 1 1.873 0.000 . . . . . A 16 LYS HB2 . 19460 1 161 . 1 1 16 16 LYS HB3 H 1 1.873 0.000 . . . . . A 16 LYS HB3 . 19460 1 162 . 1 1 16 16 LYS HG2 H 1 1.535 0.000 . . . . . A 16 LYS HG2 . 19460 1 163 . 1 1 16 16 LYS HG3 H 1 1.535 0.000 . . . . . A 16 LYS HG3 . 19460 1 164 . 1 1 16 16 LYS HD2 H 1 1.740 0.000 . . . . . A 16 LYS HD2 . 19460 1 165 . 1 1 16 16 LYS HD3 H 1 1.740 0.000 . . . . . A 16 LYS HD3 . 19460 1 166 . 1 1 16 16 LYS C C 13 177.399 0.000 . . . . . A 16 LYS C . 19460 1 167 . 1 1 16 16 LYS CA C 13 58.312 0.000 . . . . . A 16 LYS CA . 19460 1 168 . 1 1 16 16 LYS CB C 13 32.303 0.000 . . . . . A 16 LYS CB . 19460 1 169 . 1 1 16 16 LYS CG C 13 24.506 0.000 . . . . . A 16 LYS CG . 19460 1 170 . 1 1 16 16 LYS CD C 13 28.882 0.000 . . . . . A 16 LYS CD . 19460 1 171 . 1 1 16 16 LYS N N 15 126.434 0.000 . . . . . A 16 LYS N . 19460 1 172 . 1 1 17 17 ASN H H 1 9.019 0.000 . . . . . A 17 ASN H . 19460 1 173 . 1 1 17 17 ASN HA H 1 4.742 0.000 . . . . . A 17 ASN HA . 19460 1 174 . 1 1 17 17 ASN HB2 H 1 2.976 0.002 . . . . . A 17 ASN HB2 . 19460 1 175 . 1 1 17 17 ASN HB3 H 1 2.976 0.002 . . . . . A 17 ASN HB3 . 19460 1 176 . 1 1 17 17 ASN C C 13 173.861 0.000 . . . . . A 17 ASN C . 19460 1 177 . 1 1 17 17 ASN CA C 13 53.245 0.000 . . . . . A 17 ASN CA . 19460 1 178 . 1 1 17 17 ASN CB C 13 37.964 0.000 . . . . . A 17 ASN CB . 19460 1 179 . 1 1 17 17 ASN N N 15 115.939 0.000 . . . . . A 17 ASN N . 19460 1 180 . 1 1 17 17 ASN ND2 N 15 113.651 0.000 . . . . . A 17 ASN ND2 . 19460 1 181 . 1 1 18 18 PHE H H 1 7.851 0.000 . . . . . A 18 PHE H . 19460 1 182 . 1 1 18 18 PHE HA H 1 4.249 0.000 . . . . . A 18 PHE HA . 19460 1 183 . 1 1 18 18 PHE HB2 H 1 2.743 0.000 . . . . . A 18 PHE HB2 . 19460 1 184 . 1 1 18 18 PHE HB3 H 1 3.179 0.000 . . . . . A 18 PHE HB3 . 19460 1 185 . 1 1 18 18 PHE HD1 H 1 6.765 0.000 . . . . . A 18 PHE HD1 . 19460 1 186 . 1 1 18 18 PHE HD2 H 1 6.765 0.000 . . . . . A 18 PHE HD2 . 19460 1 187 . 1 1 18 18 PHE HE1 H 1 7.022 0.000 . . . . . A 18 PHE HE1 . 19460 1 188 . 1 1 18 18 PHE HE2 H 1 7.022 0.000 . . . . . A 18 PHE HE2 . 19460 1 189 . 1 1 18 18 PHE HZ H 1 6.937 0.000 . . . . . A 18 PHE HZ . 19460 1 190 . 1 1 18 18 PHE C C 13 174.716 0.000 . . . . . A 18 PHE C . 19460 1 191 . 1 1 18 18 PHE CA C 13 57.809 0.000 . . . . . A 18 PHE CA . 19460 1 192 . 1 1 18 18 PHE CB C 13 41.528 0.000 . . . . . A 18 PHE CB . 19460 1 193 . 1 1 18 18 PHE CD1 C 13 132.378 0.000 . . . . . A 18 PHE CD1 . 19460 1 194 . 1 1 18 18 PHE CE1 C 13 131.011 0.000 . . . . . A 18 PHE CE1 . 19460 1 195 . 1 1 18 18 PHE CZ C 13 128.823 0.000 . . . . . A 18 PHE CZ . 19460 1 196 . 1 1 18 18 PHE N N 15 122.971 0.000 . . . . . A 18 PHE N . 19460 1 197 . 1 1 19 19 ASP H H 1 8.001 0.001 . . . . . A 19 ASP H . 19460 1 198 . 1 1 19 19 ASP HA H 1 4.882 0.000 . . . . . A 19 ASP HA . 19460 1 199 . 1 1 19 19 ASP HB2 H 1 2.300 0.000 . . . . . A 19 ASP HB2 . 19460 1 200 . 1 1 19 19 ASP HB3 H 1 2.755 0.000 . . . . . A 19 ASP HB3 . 19460 1 201 . 1 1 19 19 ASP C C 13 176.264 0.000 . . . . . A 19 ASP C . 19460 1 202 . 1 1 19 19 ASP CA C 13 51.600 0.000 . . . . . A 19 ASP CA . 19460 1 203 . 1 1 19 19 ASP CB C 13 38.276 0.000 . . . . . A 19 ASP CB . 19460 1 204 . 1 1 19 19 ASP N N 15 126.991 0.035 . . . . . A 19 ASP N . 19460 1 205 . 1 1 20 20 CYS H H 1 8.487 0.003 . . . . . A 20 CYS H . 19460 1 206 . 1 1 20 20 CYS HA H 1 4.764 0.000 . . . . . A 20 CYS HA . 19460 1 207 . 1 1 20 20 CYS HB2 H 1 3.016 0.000 . . . . . A 20 CYS HB2 . 19460 1 208 . 1 1 20 20 CYS HB3 H 1 2.917 0.000 . . . . . A 20 CYS HB3 . 19460 1 209 . 1 1 20 20 CYS C C 13 176.853 0.000 . . . . . A 20 CYS C . 19460 1 210 . 1 1 20 20 CYS CA C 13 57.204 0.000 . . . . . A 20 CYS CA . 19460 1 211 . 1 1 20 20 CYS CB C 13 38.893 0.024 . . . . . A 20 CYS CB . 19460 1 212 . 1 1 20 20 CYS N N 15 125.111 0.059 . . . . . A 20 CYS N . 19460 1 213 . 1 1 21 21 ARG H H 1 8.632 0.001 . . . . . A 21 ARG H . 19460 1 214 . 1 1 21 21 ARG HA H 1 3.963 0.000 . . . . . A 21 ARG HA . 19460 1 215 . 1 1 21 21 ARG HB2 H 1 1.971 0.000 . . . . . A 21 ARG HB2 . 19460 1 216 . 1 1 21 21 ARG HB3 H 1 1.890 0.000 . . . . . A 21 ARG HB3 . 19460 1 217 . 1 1 21 21 ARG HG2 H 1 1.824 0.001 . . . . . A 21 ARG HG2 . 19460 1 218 . 1 1 21 21 ARG HG3 H 1 1.653 0.000 . . . . . A 21 ARG HG3 . 19460 1 219 . 1 1 21 21 ARG HD2 H 1 3.225 0.000 . . . . . A 21 ARG HD2 . 19460 1 220 . 1 1 21 21 ARG HD3 H 1 3.225 0.000 . . . . . A 21 ARG HD3 . 19460 1 221 . 1 1 21 21 ARG HE H 1 7.176 0.000 . . . . . A 21 ARG HE . 19460 1 222 . 1 1 21 21 ARG C C 13 178.814 0.000 . . . . . A 21 ARG C . 19460 1 223 . 1 1 21 21 ARG CA C 13 59.324 0.000 . . . . . A 21 ARG CA . 19460 1 224 . 1 1 21 21 ARG CB C 13 28.789 0.033 . . . . . A 21 ARG CB . 19460 1 225 . 1 1 21 21 ARG CG C 13 27.262 0.000 . . . . . A 21 ARG CG . 19460 1 226 . 1 1 21 21 ARG CD C 13 43.164 0.000 . . . . . A 21 ARG CD . 19460 1 227 . 1 1 21 21 ARG N N 15 121.691 0.008 . . . . . A 21 ARG N . 19460 1 228 . 1 1 21 21 ARG NE N 15 88.8 0.000 . . . . . A 21 ARG NE . 19460 1 229 . 1 1 22 22 ARG H H 1 7.715 0.000 . . . . . A 22 ARG H . 19460 1 230 . 1 1 22 22 ARG HA H 1 3.854 0.000 . . . . . A 22 ARG HA . 19460 1 231 . 1 1 22 22 ARG HB2 H 1 1.751 0.001 . . . . . A 22 ARG HB2 . 19460 1 232 . 1 1 22 22 ARG HB3 H 1 1.751 0.001 . . . . . A 22 ARG HB3 . 19460 1 233 . 1 1 22 22 ARG HG2 H 1 1.577 0.001 . . . . . A 22 ARG HG2 . 19460 1 234 . 1 1 22 22 ARG HG3 H 1 1.462 0.000 . . . . . A 22 ARG HG3 . 19460 1 235 . 1 1 22 22 ARG HD2 H 1 3.123 0.000 . . . . . A 22 ARG HD2 . 19460 1 236 . 1 1 22 22 ARG HD3 H 1 3.123 0.000 . . . . . A 22 ARG HD3 . 19460 1 237 . 1 1 22 22 ARG HE H 1 7.328 0.000 . . . . . A 22 ARG HE . 19460 1 238 . 1 1 22 22 ARG C C 13 178.224 0.000 . . . . . A 22 ARG C . 19460 1 239 . 1 1 22 22 ARG CA C 13 58.746 0.000 . . . . . A 22 ARG CA . 19460 1 240 . 1 1 22 22 ARG CB C 13 29.730 0.070 . . . . . A 22 ARG CB . 19460 1 241 . 1 1 22 22 ARG CG C 13 26.485 0.088 . . . . . A 22 ARG CG . 19460 1 242 . 1 1 22 22 ARG CD C 13 43.578 0.000 . . . . . A 22 ARG CD . 19460 1 243 . 1 1 22 22 ARG N N 15 121.608 0.042 . . . . . A 22 ARG N . 19460 1 244 . 1 1 22 22 ARG NE N 15 88.3 0.000 . . . . . A 22 ARG NE . 19460 1 245 . 1 1 23 23 SER H H 1 7.396 0.000 . . . . . A 23 SER H . 19460 1 246 . 1 1 23 23 SER HA H 1 4.343 0.000 . . . . . A 23 SER HA . 19460 1 247 . 1 1 23 23 SER HB2 H 1 4.238 0.000 . . . . . A 23 SER HB2 . 19460 1 248 . 1 1 23 23 SER HB3 H 1 4.102 0.007 . . . . . A 23 SER HB3 . 19460 1 249 . 1 1 23 23 SER C C 13 176.057 0.000 . . . . . A 23 SER C . 19460 1 250 . 1 1 23 23 SER CA C 13 63.704 0.000 . . . . . A 23 SER CA . 19460 1 251 . 1 1 23 23 SER CB C 13 63.778 0.000 . . . . . A 23 SER CB . 19460 1 252 . 1 1 23 23 SER N N 15 116.868 0.000 . . . . . A 23 SER N . 19460 1 253 . 1 1 24 24 LEU H H 1 8.359 0.000 . . . . . A 24 LEU H . 19460 1 254 . 1 1 24 24 LEU HA H 1 4.217 0.004 . . . . . A 24 LEU HA . 19460 1 255 . 1 1 24 24 LEU HB2 H 1 1.428 0.002 . . . . . A 24 LEU HB2 . 19460 1 256 . 1 1 24 24 LEU HB3 H 1 1.997 0.000 . . . . . A 24 LEU HB3 . 19460 1 257 . 1 1 24 24 LEU HG H 1 1.461 0.000 . . . . . A 24 LEU HG . 19460 1 258 . 1 1 24 24 LEU HD11 H 1 0.913 0.000 . . . . . A 24 LEU HD11 . 19460 1 259 . 1 1 24 24 LEU HD12 H 1 0.913 0.000 . . . . . A 24 LEU HD12 . 19460 1 260 . 1 1 24 24 LEU HD13 H 1 0.913 0.000 . . . . . A 24 LEU HD13 . 19460 1 261 . 1 1 24 24 LEU HD21 H 1 0.919 0.000 . . . . . A 24 LEU HD21 . 19460 1 262 . 1 1 24 24 LEU HD22 H 1 0.919 0.000 . . . . . A 24 LEU HD22 . 19460 1 263 . 1 1 24 24 LEU HD23 H 1 0.919 0.000 . . . . . A 24 LEU HD23 . 19460 1 264 . 1 1 24 24 LEU C C 13 181.511 0.000 . . . . . A 24 LEU C . 19460 1 265 . 1 1 24 24 LEU CA C 13 57.641 0.000 . . . . . A 24 LEU CA . 19460 1 266 . 1 1 24 24 LEU CB C 13 41.548 0.000 . . . . . A 24 LEU CB . 19460 1 267 . 1 1 24 24 LEU CG C 13 26.641 0.040 . . . . . A 24 LEU CG . 19460 1 268 . 1 1 24 24 LEU CD1 C 13 23.306 0.047 . . . . . A 24 LEU CD1 . 19460 1 269 . 1 1 24 24 LEU CD2 C 13 26.035 0.000 . . . . . A 24 LEU CD2 . 19460 1 270 . 1 1 24 24 LEU N N 15 122.517 0.000 . . . . . A 24 LEU N . 19460 1 271 . 1 1 25 25 ARG H H 1 8.055 0.004 . . . . . A 25 ARG H . 19460 1 272 . 1 1 25 25 ARG HA H 1 4.043 0.000 . . . . . A 25 ARG HA . 19460 1 273 . 1 1 25 25 ARG HB2 H 1 1.939 0.001 . . . . . A 25 ARG HB2 . 19460 1 274 . 1 1 25 25 ARG HB3 H 1 1.939 0.001 . . . . . A 25 ARG HB3 . 19460 1 275 . 1 1 25 25 ARG HG2 H 1 1.695 0.001 . . . . . A 25 ARG HG2 . 19460 1 276 . 1 1 25 25 ARG HG3 H 1 1.791 0.003 . . . . . A 25 ARG HG3 . 19460 1 277 . 1 1 25 25 ARG HE H 1 7.298 0.000 . . . . . A 25 ARG HE . 19460 1 278 . 1 1 25 25 ARG C C 13 177.458 0.000 . . . . . A 25 ARG C . 19460 1 279 . 1 1 25 25 ARG CA C 13 58.463 0.060 . . . . . A 25 ARG CA . 19460 1 280 . 1 1 25 25 ARG CB C 13 29.743 0.017 . . . . . A 25 ARG CB . 19460 1 281 . 1 1 25 25 ARG CG C 13 27.154 0.043 . . . . . A 25 ARG CG . 19460 1 282 . 1 1 25 25 ARG N N 15 120.439 0.017 . . . . . A 25 ARG N . 19460 1 283 . 1 1 25 25 ARG NE N 15 88.6 0.000 . . . . . A 25 ARG NE . 19460 1 284 . 1 1 26 26 ASN H H 1 8.145 0.000 . . . . . A 26 ASN H . 19460 1 285 . 1 1 26 26 ASN HA H 1 4.699 0.000 . . . . . A 26 ASN HA . 19460 1 286 . 1 1 26 26 ASN HB2 H 1 2.980 0.000 . . . . . A 26 ASN HB2 . 19460 1 287 . 1 1 26 26 ASN HB3 H 1 2.854 0.002 . . . . . A 26 ASN HB3 . 19460 1 288 . 1 1 26 26 ASN C C 13 175.704 0.000 . . . . . A 26 ASN C . 19460 1 289 . 1 1 26 26 ASN CA C 13 52.841 0.091 . . . . . A 26 ASN CA . 19460 1 290 . 1 1 26 26 ASN CB C 13 38.803 0.000 . . . . . A 26 ASN CB . 19460 1 291 . 1 1 26 26 ASN N N 15 116.132 0.000 . . . . . A 26 ASN N . 19460 1 292 . 1 1 26 26 ASN ND2 N 15 111.039 0.032 . . . . . A 26 ASN ND2 . 19460 1 293 . 1 1 27 27 GLY H H 1 7.682 0.000 . . . . . A 27 GLY H . 19460 1 294 . 1 1 27 27 GLY HA2 H 1 4.366 0.000 . . . . . A 27 GLY HA2 . 19460 1 295 . 1 1 27 27 GLY HA3 H 1 4.081 0.000 . . . . . A 27 GLY HA3 . 19460 1 296 . 1 1 27 27 GLY C C 13 177.045 0.000 . . . . . A 27 GLY C . 19460 1 297 . 1 1 27 27 GLY CA C 13 45.643 0.000 . . . . . A 27 GLY CA . 19460 1 298 . 1 1 27 27 GLY N N 15 106.366 0.000 . . . . . A 27 GLY N . 19460 1 299 . 1 1 28 28 ASP H H 1 8.422 0.000 . . . . . A 28 ASP H . 19460 1 300 . 1 1 28 28 ASP HA H 1 4.346 0.000 . . . . . A 28 ASP HA . 19460 1 301 . 1 1 28 28 ASP HB2 H 1 2.863 0.000 . . . . . A 28 ASP HB2 . 19460 1 302 . 1 1 28 28 ASP HB3 H 1 2.750 0.001 . . . . . A 28 ASP HB3 . 19460 1 303 . 1 1 28 28 ASP C C 13 177.885 0.000 . . . . . A 28 ASP C . 19460 1 304 . 1 1 28 28 ASP CA C 13 57.373 0.043 . . . . . A 28 ASP CA . 19460 1 305 . 1 1 28 28 ASP CB C 13 41.212 0.000 . . . . . A 28 ASP CB . 19460 1 306 . 1 1 28 28 ASP N N 15 120.906 0.004 . . . . . A 28 ASP N . 19460 1 307 . 1 1 29 29 CYS H H 1 8.230 0.001 . . . . . A 29 CYS H . 19460 1 308 . 1 1 29 29 CYS HA H 1 4.223 0.000 . . . . . A 29 CYS HA . 19460 1 309 . 1 1 29 29 CYS HB2 H 1 2.919 0.000 . . . . . A 29 CYS HB2 . 19460 1 310 . 1 1 29 29 CYS HB3 H 1 2.919 0.000 . . . . . A 29 CYS HB3 . 19460 1 311 . 1 1 29 29 CYS C C 13 174.539 0.000 . . . . . A 29 CYS C . 19460 1 312 . 1 1 29 29 CYS CA C 13 54.702 0.025 . . . . . A 29 CYS CA . 19460 1 313 . 1 1 29 29 CYS CB C 13 33.480 0.024 . . . . . A 29 CYS CB . 19460 1 314 . 1 1 29 29 CYS N N 15 112.883 0.000 . . . . . A 29 CYS N . 19460 1 315 . 1 1 30 30 ASP H H 1 7.303 0.001 . . . . . A 30 ASP H . 19460 1 316 . 1 1 30 30 ASP HA H 1 4.905 0.002 . . . . . A 30 ASP HA . 19460 1 317 . 1 1 30 30 ASP HB2 H 1 2.413 0.000 . . . . . A 30 ASP HB2 . 19460 1 318 . 1 1 30 30 ASP HB3 H 1 2.901 0.000 . . . . . A 30 ASP HB3 . 19460 1 319 . 1 1 30 30 ASP C C 13 174.245 0.000 . . . . . A 30 ASP C . 19460 1 320 . 1 1 30 30 ASP CA C 13 52.794 0.032 . . . . . A 30 ASP CA . 19460 1 321 . 1 1 30 30 ASP CB C 13 42.028 0.000 . . . . . A 30 ASP CB . 19460 1 322 . 1 1 30 30 ASP N N 15 115.191 0.013 . . . . . A 30 ASP N . 19460 1 323 . 1 1 31 31 ASN H H 1 7.137 0.001 . . . . . A 31 ASN H . 19460 1 324 . 1 1 31 31 ASN HA H 1 4.826 0.000 . . . . . A 31 ASN HA . 19460 1 325 . 1 1 31 31 ASN HB2 H 1 2.878 0.000 . . . . . A 31 ASN HB2 . 19460 1 326 . 1 1 31 31 ASN HB3 H 1 3.073 0.000 . . . . . A 31 ASN HB3 . 19460 1 327 . 1 1 31 31 ASN C C 13 176.706 0.000 . . . . . A 31 ASN C . 19460 1 328 . 1 1 31 31 ASN CA C 13 51.456 0.000 . . . . . A 31 ASN CA . 19460 1 329 . 1 1 31 31 ASN CB C 13 39.474 0.059 . . . . . A 31 ASN CB . 19460 1 330 . 1 1 31 31 ASN N N 15 119.001 0.040 . . . . . A 31 ASN N . 19460 1 331 . 1 1 31 31 ASN ND2 N 15 111.769 0.019 . . . . . A 31 ASN ND2 . 19460 1 332 . 1 1 32 32 ASP H H 1 9.301 0.000 . . . . . A 32 ASP H . 19460 1 333 . 1 1 32 32 ASP HA H 1 4.350 0.000 . . . . . A 32 ASP HA . 19460 1 334 . 1 1 32 32 ASP HB2 H 1 2.698 0.000 . . . . . A 32 ASP HB2 . 19460 1 335 . 1 1 32 32 ASP HB3 H 1 2.752 0.000 . . . . . A 32 ASP HB3 . 19460 1 336 . 1 1 32 32 ASP C C 13 177.752 0.000 . . . . . A 32 ASP C . 19460 1 337 . 1 1 32 32 ASP CA C 13 57.559 0.000 . . . . . A 32 ASP CA . 19460 1 338 . 1 1 32 32 ASP CB C 13 40.323 0.123 . . . . . A 32 ASP CB . 19460 1 339 . 1 1 32 32 ASP N N 15 128.541 0.000 . . . . . A 32 ASP N . 19460 1 340 . 1 1 33 33 ASP H H 1 8.350 0.000 . . . . . A 33 ASP H . 19460 1 341 . 1 1 33 33 ASP HA H 1 4.591 0.002 . . . . . A 33 ASP HA . 19460 1 342 . 1 1 33 33 ASP HB2 H 1 2.754 0.003 . . . . . A 33 ASP HB2 . 19460 1 343 . 1 1 33 33 ASP HB3 H 1 2.697 0.000 . . . . . A 33 ASP HB3 . 19460 1 344 . 1 1 33 33 ASP C C 13 177.369 0.000 . . . . . A 33 ASP C . 19460 1 345 . 1 1 33 33 ASP CA C 13 56.029 0.000 . . . . . A 33 ASP CA . 19460 1 346 . 1 1 33 33 ASP CB C 13 40.487 0.025 . . . . . A 33 ASP CB . 19460 1 347 . 1 1 33 33 ASP N N 15 117.374 0.000 . . . . . A 33 ASP N . 19460 1 348 . 1 1 34 34 LYS H H 1 7.923 0.001 . . . . . A 34 LYS H . 19460 1 349 . 1 1 34 34 LYS HA H 1 4.817 0.000 . . . . . A 34 LYS HA . 19460 1 350 . 1 1 34 34 LYS HB2 H 1 2.176 0.000 . . . . . A 34 LYS HB2 . 19460 1 351 . 1 1 34 34 LYS HB3 H 1 2.146 0.000 . . . . . A 34 LYS HB3 . 19460 1 352 . 1 1 34 34 LYS HG2 H 1 1.376 0.000 . . . . . A 34 LYS HG2 . 19460 1 353 . 1 1 34 34 LYS HG3 H 1 1.309 0.002 . . . . . A 34 LYS HG3 . 19460 1 354 . 1 1 34 34 LYS HD2 H 1 1.567 0.002 . . . . . A 34 LYS HD2 . 19460 1 355 . 1 1 34 34 LYS HD3 H 1 1.567 0.002 . . . . . A 34 LYS HD3 . 19460 1 356 . 1 1 34 34 LYS C C 13 175.969 0.000 . . . . . A 34 LYS C . 19460 1 357 . 1 1 34 34 LYS CA C 13 54.197 0.000 . . . . . A 34 LYS CA . 19460 1 358 . 1 1 34 34 LYS CB C 13 33.697 0.058 . . . . . A 34 LYS CB . 19460 1 359 . 1 1 34 34 LYS CG C 13 24.709 0.075 . . . . . A 34 LYS CG . 19460 1 360 . 1 1 34 34 LYS CD C 13 28.842 0.026 . . . . . A 34 LYS CD . 19460 1 361 . 1 1 34 34 LYS N N 15 116.891 0.037 . . . . . A 34 LYS N . 19460 1 362 . 1 1 35 35 LEU H H 1 7.205 0.000 . . . . . A 35 LEU H . 19460 1 363 . 1 1 35 35 LEU HA H 1 4.120 0.003 . . . . . A 35 LEU HA . 19460 1 364 . 1 1 35 35 LEU HB2 H 1 1.573 0.000 . . . . . A 35 LEU HB2 . 19460 1 365 . 1 1 35 35 LEU HB3 H 1 1.745 0.000 . . . . . A 35 LEU HB3 . 19460 1 366 . 1 1 35 35 LEU HG H 1 1.672 0.001 . . . . . A 35 LEU HG . 19460 1 367 . 1 1 35 35 LEU HD11 H 1 0.824 0.000 . . . . . A 35 LEU HD11 . 19460 1 368 . 1 1 35 35 LEU HD12 H 1 0.824 0.000 . . . . . A 35 LEU HD12 . 19460 1 369 . 1 1 35 35 LEU HD13 H 1 0.824 0.000 . . . . . A 35 LEU HD13 . 19460 1 370 . 1 1 35 35 LEU HD21 H 1 0.824 0.000 . . . . . A 35 LEU HD21 . 19460 1 371 . 1 1 35 35 LEU HD22 H 1 0.824 0.000 . . . . . A 35 LEU HD22 . 19460 1 372 . 1 1 35 35 LEU HD23 H 1 0.824 0.000 . . . . . A 35 LEU HD23 . 19460 1 373 . 1 1 35 35 LEU C C 13 179.683 0.000 . . . . . A 35 LEU C . 19460 1 374 . 1 1 35 35 LEU CA C 13 58.767 0.029 . . . . . A 35 LEU CA . 19460 1 375 . 1 1 35 35 LEU CB C 13 42.354 0.029 . . . . . A 35 LEU CB . 19460 1 376 . 1 1 35 35 LEU CG C 13 26.731 0.056 . . . . . A 35 LEU CG . 19460 1 377 . 1 1 35 35 LEU CD1 C 13 24.358 0.000 . . . . . A 35 LEU CD1 . 19460 1 378 . 1 1 35 35 LEU CD2 C 13 24.358 0.000 . . . . . A 35 LEU CD2 . 19460 1 379 . 1 1 35 35 LEU N N 15 121.373 0.000 . . . . . A 35 LEU N . 19460 1 380 . 1 1 36 36 LEU H H 1 8.348 0.000 . . . . . A 36 LEU H . 19460 1 381 . 1 1 36 36 LEU HA H 1 4.025 0.000 . . . . . A 36 LEU HA . 19460 1 382 . 1 1 36 36 LEU HB2 H 1 1.511 0.001 . . . . . A 36 LEU HB2 . 19460 1 383 . 1 1 36 36 LEU HB3 H 1 1.729 0.000 . . . . . A 36 LEU HB3 . 19460 1 384 . 1 1 36 36 LEU HG H 1 1.613 0.000 . . . . . A 36 LEU HG . 19460 1 385 . 1 1 36 36 LEU HD11 H 1 0.831 0.000 . . . . . A 36 LEU HD11 . 19460 1 386 . 1 1 36 36 LEU HD12 H 1 0.831 0.000 . . . . . A 36 LEU HD12 . 19460 1 387 . 1 1 36 36 LEU HD13 H 1 0.831 0.000 . . . . . A 36 LEU HD13 . 19460 1 388 . 1 1 36 36 LEU HD21 H 1 0.892 0.000 . . . . . A 36 LEU HD21 . 19460 1 389 . 1 1 36 36 LEU HD22 H 1 0.892 0.000 . . . . . A 36 LEU HD22 . 19460 1 390 . 1 1 36 36 LEU HD23 H 1 0.892 0.000 . . . . . A 36 LEU HD23 . 19460 1 391 . 1 1 36 36 LEU C C 13 179.890 0.000 . . . . . A 36 LEU C . 19460 1 392 . 1 1 36 36 LEU CA C 13 57.683 0.006 . . . . . A 36 LEU CA . 19460 1 393 . 1 1 36 36 LEU CB C 13 40.586 0.025 . . . . . A 36 LEU CB . 19460 1 394 . 1 1 36 36 LEU CG C 13 26.863 0.006 . . . . . A 36 LEU CG . 19460 1 395 . 1 1 36 36 LEU CD1 C 13 23.292 0.026 . . . . . A 36 LEU CD1 . 19460 1 396 . 1 1 36 36 LEU CD2 C 13 24.536 0.017 . . . . . A 36 LEU CD2 . 19460 1 397 . 1 1 36 36 LEU N N 15 119.471 0.000 . . . . . A 36 LEU N . 19460 1 398 . 1 1 37 37 GLU H H 1 8.097 0.000 . . . . . A 37 GLU H . 19460 1 399 . 1 1 37 37 GLU HA H 1 4.061 0.001 . . . . . A 37 GLU HA . 19460 1 400 . 1 1 37 37 GLU HB2 H 1 2.191 0.000 . . . . . A 37 GLU HB2 . 19460 1 401 . 1 1 37 37 GLU HB3 H 1 2.144 0.002 . . . . . A 37 GLU HB3 . 19460 1 402 . 1 1 37 37 GLU HG2 H 1 2.422 0.000 . . . . . A 37 GLU HG2 . 19460 1 403 . 1 1 37 37 GLU HG3 H 1 2.326 0.000 . . . . . A 37 GLU HG3 . 19460 1 404 . 1 1 37 37 GLU C C 13 179.035 0.000 . . . . . A 37 GLU C . 19460 1 405 . 1 1 37 37 GLU CA C 13 59.318 0.040 . . . . . A 37 GLU CA . 19460 1 406 . 1 1 37 37 GLU CB C 13 29.679 0.028 . . . . . A 37 GLU CB . 19460 1 407 . 1 1 37 37 GLU CG C 13 36.445 0.035 . . . . . A 37 GLU CG . 19460 1 408 . 1 1 37 37 GLU N N 15 120.392 0.000 . . . . . A 37 GLU N . 19460 1 409 . 1 1 38 38 MET H H 1 9.155 0.001 . . . . . A 38 MET H . 19460 1 410 . 1 1 38 38 MET HA H 1 4.445 0.000 . . . . . A 38 MET HA . 19460 1 411 . 1 1 38 38 MET HB2 H 1 1.879 0.000 . . . . . A 38 MET HB2 . 19460 1 412 . 1 1 38 38 MET HB3 H 1 2.419 0.000 . . . . . A 38 MET HB3 . 19460 1 413 . 1 1 38 38 MET HG2 H 1 2.454 0.001 . . . . . A 38 MET HG2 . 19460 1 414 . 1 1 38 38 MET HG3 H 1 2.863 0.006 . . . . . A 38 MET HG3 . 19460 1 415 . 1 1 38 38 MET HE1 H 1 2.157 0.000 . . . . . A 38 MET HE1 . 19460 1 416 . 1 1 38 38 MET HE2 H 1 2.157 0.000 . . . . . A 38 MET HE2 . 19460 1 417 . 1 1 38 38 MET HE3 H 1 2.157 0.000 . . . . . A 38 MET HE3 . 19460 1 418 . 1 1 38 38 MET C C 13 179.256 0.000 . . . . . A 38 MET C . 19460 1 419 . 1 1 38 38 MET CA C 13 56.610 0.069 . . . . . A 38 MET CA . 19460 1 420 . 1 1 38 38 MET CB C 13 34.840 0.066 . . . . . A 38 MET CB . 19460 1 421 . 1 1 38 38 MET CG C 13 34.518 0.037 . . . . . A 38 MET CG . 19460 1 422 . 1 1 38 38 MET CE C 13 21.364 0.029 . . . . . A 38 MET CE . 19460 1 423 . 1 1 38 38 MET N N 15 118.342 0.034 . . . . . A 38 MET N . 19460 1 424 . 1 1 39 39 GLY H H 1 8.440 0.000 . . . . . A 39 GLY H . 19460 1 425 . 1 1 39 39 GLY HA2 H 1 3.714 0.000 . . . . . A 39 GLY HA2 . 19460 1 426 . 1 1 39 39 GLY HA3 H 1 3.516 0.000 . . . . . A 39 GLY HA3 . 19460 1 427 . 1 1 39 39 GLY C C 13 173.758 0.000 . . . . . A 39 GLY C . 19460 1 428 . 1 1 39 39 GLY CA C 13 46.432 0.010 . . . . . A 39 GLY CA . 19460 1 429 . 1 1 39 39 GLY N N 15 106.622 0.034 . . . . . A 39 GLY N . 19460 1 430 . 1 1 40 40 TYR H H 1 7.273 0.001 . . . . . A 40 TYR H . 19460 1 431 . 1 1 40 40 TYR HA H 1 4.346 0.001 . . . . . A 40 TYR HA . 19460 1 432 . 1 1 40 40 TYR HB2 H 1 2.559 0.000 . . . . . A 40 TYR HB2 . 19460 1 433 . 1 1 40 40 TYR HB3 H 1 2.771 0.000 . . . . . A 40 TYR HB3 . 19460 1 434 . 1 1 40 40 TYR HD1 H 1 6.241 0.000 . . . . . A 40 TYR HD1 . 19460 1 435 . 1 1 40 40 TYR HD2 H 1 6.241 0.000 . . . . . A 40 TYR HD2 . 19460 1 436 . 1 1 40 40 TYR HE1 H 1 6.560 0.000 . . . . . A 40 TYR HE1 . 19460 1 437 . 1 1 40 40 TYR HE2 H 1 6.560 0.000 . . . . . A 40 TYR HE2 . 19460 1 438 . 1 1 40 40 TYR C C 13 177.030 0.000 . . . . . A 40 TYR C . 19460 1 439 . 1 1 40 40 TYR CA C 13 59.352 0.014 . . . . . A 40 TYR CA . 19460 1 440 . 1 1 40 40 TYR CB C 13 38.824 0.062 . . . . . A 40 TYR CB . 19460 1 441 . 1 1 40 40 TYR CD1 C 13 132.515 0.000 . . . . . A 40 TYR CD1 . 19460 1 442 . 1 1 40 40 TYR CE1 C 13 117.954 0.000 . . . . . A 40 TYR CE1 . 19460 1 443 . 1 1 40 40 TYR N N 15 118.149 0.031 . . . . . A 40 TYR N . 19460 1 444 . 1 1 41 41 TYR H H 1 8.406 0.000 . . . . . A 41 TYR H . 19460 1 445 . 1 1 41 41 TYR HA H 1 4.264 0.001 . . . . . A 41 TYR HA . 19460 1 446 . 1 1 41 41 TYR HB2 H 1 2.084 0.000 . . . . . A 41 TYR HB2 . 19460 1 447 . 1 1 41 41 TYR HB3 H 1 2.298 0.000 . . . . . A 41 TYR HB3 . 19460 1 448 . 1 1 41 41 TYR HD1 H 1 6.862 0.000 . . . . . A 41 TYR HD1 . 19460 1 449 . 1 1 41 41 TYR HD2 H 1 6.862 0.000 . . . . . A 41 TYR HD2 . 19460 1 450 . 1 1 41 41 TYR HE1 H 1 6.888 0.003 . . . . . A 41 TYR HE1 . 19460 1 451 . 1 1 41 41 TYR HE2 H 1 6.888 0.003 . . . . . A 41 TYR HE2 . 19460 1 452 . 1 1 41 41 TYR C C 13 176.735 0.000 . . . . . A 41 TYR C . 19460 1 453 . 1 1 41 41 TYR CA C 13 60.472 0.021 . . . . . A 41 TYR CA . 19460 1 454 . 1 1 41 41 TYR CB C 13 40.328 0.031 . . . . . A 41 TYR CB . 19460 1 455 . 1 1 41 41 TYR CD1 C 13 132.978 0.000 . . . . . A 41 TYR CD1 . 19460 1 456 . 1 1 41 41 TYR CE1 C 13 117.680 0.000 . . . . . A 41 TYR CE1 . 19460 1 457 . 1 1 41 41 TYR N N 15 114.236 0.034 . . . . . A 41 TYR N . 19460 1 458 . 1 1 42 42 CYS H H 1 8.263 0.004 . . . . . A 42 CYS H . 19460 1 459 . 1 1 42 42 CYS HA H 1 5.867 0.001 . . . . . A 42 CYS HA . 19460 1 460 . 1 1 42 42 CYS HB2 H 1 3.360 0.000 . . . . . A 42 CYS HB2 . 19460 1 461 . 1 1 42 42 CYS HB3 H 1 3.014 0.001 . . . . . A 42 CYS HB3 . 19460 1 462 . 1 1 42 42 CYS CA C 13 52.180 0.039 . . . . . A 42 CYS CA . 19460 1 463 . 1 1 42 42 CYS CB C 13 42.060 0.030 . . . . . A 42 CYS CB . 19460 1 464 . 1 1 42 42 CYS N N 15 114.860 0.039 . . . . . A 42 CYS N . 19460 1 465 . 1 1 43 43 PRO HA H 1 4.110 0.001 . . . . . A 43 PRO HA . 19460 1 466 . 1 1 43 43 PRO HB2 H 1 2.204 0.001 . . . . . A 43 PRO HB2 . 19460 1 467 . 1 1 43 43 PRO HB3 H 1 2.332 0.000 . . . . . A 43 PRO HB3 . 19460 1 468 . 1 1 43 43 PRO HG2 H 1 2.123 0.001 . . . . . A 43 PRO HG2 . 19460 1 469 . 1 1 43 43 PRO HG3 H 1 1.658 0.001 . . . . . A 43 PRO HG3 . 19460 1 470 . 1 1 43 43 PRO HD2 H 1 3.722 0.000 . . . . . A 43 PRO HD2 . 19460 1 471 . 1 1 43 43 PRO HD3 H 1 3.311 0.000 . . . . . A 43 PRO HD3 . 19460 1 472 . 1 1 43 43 PRO C C 13 178.696 0.000 . . . . . A 43 PRO C . 19460 1 473 . 1 1 43 43 PRO CA C 13 65.933 0.029 . . . . . A 43 PRO CA . 19460 1 474 . 1 1 43 43 PRO CB C 13 30.667 0.000 . . . . . A 43 PRO CB . 19460 1 475 . 1 1 43 43 PRO CG C 13 28.824 0.047 . . . . . A 43 PRO CG . 19460 1 476 . 1 1 43 43 PRO CD C 13 50.394 0.041 . . . . . A 43 PRO CD . 19460 1 477 . 1 1 44 44 VAL H H 1 7.765 0.000 . . . . . A 44 VAL H . 19460 1 478 . 1 1 44 44 VAL HA H 1 3.950 0.001 . . . . . A 44 VAL HA . 19460 1 479 . 1 1 44 44 VAL HB H 1 2.005 0.001 . . . . . A 44 VAL HB . 19460 1 480 . 1 1 44 44 VAL HG11 H 1 0.851 0.001 . . . . . A 44 VAL HG11 . 19460 1 481 . 1 1 44 44 VAL HG12 H 1 0.851 0.001 . . . . . A 44 VAL HG12 . 19460 1 482 . 1 1 44 44 VAL HG13 H 1 0.851 0.001 . . . . . A 44 VAL HG13 . 19460 1 483 . 1 1 44 44 VAL HG21 H 1 0.894 0.001 . . . . . A 44 VAL HG21 . 19460 1 484 . 1 1 44 44 VAL HG22 H 1 0.894 0.001 . . . . . A 44 VAL HG22 . 19460 1 485 . 1 1 44 44 VAL HG23 H 1 0.894 0.001 . . . . . A 44 VAL HG23 . 19460 1 486 . 1 1 44 44 VAL C C 13 181.231 0.000 . . . . . A 44 VAL C . 19460 1 487 . 1 1 44 44 VAL CA C 13 65.088 0.015 . . . . . A 44 VAL CA . 19460 1 488 . 1 1 44 44 VAL CB C 13 31.012 0.010 . . . . . A 44 VAL CB . 19460 1 489 . 1 1 44 44 VAL CG1 C 13 24.006 0.035 . . . . . A 44 VAL CG1 . 19460 1 490 . 1 1 44 44 VAL CG2 C 13 21.194 0.032 . . . . . A 44 VAL CG2 . 19460 1 491 . 1 1 44 44 VAL N N 15 119.320 0.000 . . . . . A 44 VAL N . 19460 1 492 . 1 1 45 45 THR H H 1 9.493 0.000 . . . . . A 45 THR H . 19460 1 493 . 1 1 45 45 THR HA H 1 3.932 0.000 . . . . . A 45 THR HA . 19460 1 494 . 1 1 45 45 THR HB H 1 3.767 0.001 . . . . . A 45 THR HB . 19460 1 495 . 1 1 45 45 THR HG21 H 1 1.084 0.001 . . . . . A 45 THR HG21 . 19460 1 496 . 1 1 45 45 THR HG22 H 1 1.084 0.001 . . . . . A 45 THR HG22 . 19460 1 497 . 1 1 45 45 THR HG23 H 1 1.084 0.001 . . . . . A 45 THR HG23 . 19460 1 498 . 1 1 45 45 THR C C 13 176.057 0.000 . . . . . A 45 THR C . 19460 1 499 . 1 1 45 45 THR CA C 13 68.006 0.050 . . . . . A 45 THR CA . 19460 1 500 . 1 1 45 45 THR CB C 13 68.067 0.033 . . . . . A 45 THR CB . 19460 1 501 . 1 1 45 45 THR CG2 C 13 22.214 0.056 . . . . . A 45 THR CG2 . 19460 1 502 . 1 1 45 45 THR N N 15 123.436 0.000 . . . . . A 45 THR N . 19460 1 503 . 1 1 46 46 CYS H H 1 8.217 0.004 . . . . . A 46 CYS H . 19460 1 504 . 1 1 46 46 CYS HA H 1 4.704 0.000 . . . . . A 46 CYS HA . 19460 1 505 . 1 1 46 46 CYS HB2 H 1 1.876 0.000 . . . . . A 46 CYS HB2 . 19460 1 506 . 1 1 46 46 CYS HB3 H 1 2.587 0.000 . . . . . A 46 CYS HB3 . 19460 1 507 . 1 1 46 46 CYS C C 13 174.893 0.000 . . . . . A 46 CYS C . 19460 1 508 . 1 1 46 46 CYS CA C 13 51.191 0.000 . . . . . A 46 CYS CA . 19460 1 509 . 1 1 46 46 CYS CB C 13 33.122 0.021 . . . . . A 46 CYS CB . 19460 1 510 . 1 1 46 46 CYS N N 15 111.562 0.041 . . . . . A 46 CYS N . 19460 1 511 . 1 1 47 47 GLY H H 1 7.634 0.002 . . . . . A 47 GLY H . 19460 1 512 . 1 1 47 47 GLY HA2 H 1 3.955 0.000 . . . . . A 47 GLY HA2 . 19460 1 513 . 1 1 47 47 GLY HA3 H 1 3.955 0.000 . . . . . A 47 GLY HA3 . 19460 1 514 . 1 1 47 47 GLY C C 13 175.247 0.000 . . . . . A 47 GLY C . 19460 1 515 . 1 1 47 47 GLY CA C 13 46.221 0.000 . . . . . A 47 GLY CA . 19460 1 516 . 1 1 47 47 GLY N N 15 108.271 0.011 . . . . . A 47 GLY N . 19460 1 517 . 1 1 48 48 PHE H H 1 8.782 0.000 . . . . . A 48 PHE H . 19460 1 518 . 1 1 48 48 PHE HA H 1 4.711 0.000 . . . . . A 48 PHE HA . 19460 1 519 . 1 1 48 48 PHE HB2 H 1 2.981 0.000 . . . . . A 48 PHE HB2 . 19460 1 520 . 1 1 48 48 PHE HB3 H 1 3.354 0.000 . . . . . A 48 PHE HB3 . 19460 1 521 . 1 1 48 48 PHE HD1 H 1 7.002 0.000 . . . . . A 48 PHE HD1 . 19460 1 522 . 1 1 48 48 PHE HD2 H 1 7.002 0.000 . . . . . A 48 PHE HD2 . 19460 1 523 . 1 1 48 48 PHE HE1 H 1 7.172 0.000 . . . . . A 48 PHE HE1 . 19460 1 524 . 1 1 48 48 PHE HE2 H 1 7.172 0.000 . . . . . A 48 PHE HE2 . 19460 1 525 . 1 1 48 48 PHE HZ H 1 7.364 0.000 . . . . . A 48 PHE HZ . 19460 1 526 . 1 1 48 48 PHE C C 13 175.748 0.000 . . . . . A 48 PHE C . 19460 1 527 . 1 1 48 48 PHE CA C 13 55.736 0.000 . . . . . A 48 PHE CA . 19460 1 528 . 1 1 48 48 PHE CB C 13 37.919 0.015 . . . . . A 48 PHE CB . 19460 1 529 . 1 1 48 48 PHE CD1 C 13 129.712 0.000 . . . . . A 48 PHE CD1 . 19460 1 530 . 1 1 48 48 PHE CE1 C 13 131.421 0.000 . . . . . A 48 PHE CE1 . 19460 1 531 . 1 1 48 48 PHE CZ C 13 129.644 0.000 . . . . . A 48 PHE CZ . 19460 1 532 . 1 1 48 48 PHE N N 15 119.119 0.000 . . . . . A 48 PHE N . 19460 1 533 . 1 1 49 49 CYS H H 1 7.766 0.004 . . . . . A 49 CYS H . 19460 1 534 . 1 1 49 49 CYS HA H 1 4.809 0.000 . . . . . A 49 CYS HA . 19460 1 535 . 1 1 49 49 CYS HB2 H 1 3.205 0.001 . . . . . A 49 CYS HB2 . 19460 1 536 . 1 1 49 49 CYS HB3 H 1 3.282 0.000 . . . . . A 49 CYS HB3 . 19460 1 537 . 1 1 49 49 CYS C C 13 171.710 0.000 . . . . . A 49 CYS C . 19460 1 538 . 1 1 49 49 CYS CA C 13 53.634 0.000 . . . . . A 49 CYS CA . 19460 1 539 . 1 1 49 49 CYS CB C 13 45.018 0.039 . . . . . A 49 CYS CB . 19460 1 540 . 1 1 49 49 CYS N N 15 113.564 0.005 . . . . . A 49 CYS N . 19460 1 541 . 1 1 50 50 GLU H H 1 8.507 0.000 . . . . . A 50 GLU H . 19460 1 542 . 1 1 50 50 GLU HA H 1 4.783 0.000 . . . . . A 50 GLU HA . 19460 1 543 . 1 1 50 50 GLU HB2 H 1 1.891 0.001 . . . . . A 50 GLU HB2 . 19460 1 544 . 1 1 50 50 GLU HB3 H 1 2.056 0.001 . . . . . A 50 GLU HB3 . 19460 1 545 . 1 1 50 50 GLU HG2 H 1 2.306 0.000 . . . . . A 50 GLU HG2 . 19460 1 546 . 1 1 50 50 GLU HG3 H 1 2.306 0.000 . . . . . A 50 GLU HG3 . 19460 1 547 . 1 1 50 50 GLU CA C 13 52.381 0.000 . . . . . A 50 GLU CA . 19460 1 548 . 1 1 50 50 GLU CB C 13 30.194 0.018 . . . . . A 50 GLU CB . 19460 1 549 . 1 1 50 50 GLU CG C 13 35.049 0.000 . . . . . A 50 GLU CG . 19460 1 550 . 1 1 50 50 GLU N N 15 121.996 0.000 . . . . . A 50 GLU N . 19460 1 551 . 1 1 51 51 PRO HA H 1 4.229 0.000 . . . . . A 51 PRO HA . 19460 1 552 . 1 1 51 51 PRO HB2 H 1 1.956 0.001 . . . . . A 51 PRO HB2 . 19460 1 553 . 1 1 51 51 PRO HB3 H 1 2.241 0.001 . . . . . A 51 PRO HB3 . 19460 1 554 . 1 1 51 51 PRO HG2 H 1 2.013 0.001 . . . . . A 51 PRO HG2 . 19460 1 555 . 1 1 51 51 PRO HG3 H 1 1.968 0.003 . . . . . A 51 PRO HG3 . 19460 1 556 . 1 1 51 51 PRO HD2 H 1 3.779 0.001 . . . . . A 51 PRO HD2 . 19460 1 557 . 1 1 51 51 PRO HD3 H 1 3.706 0.013 . . . . . A 51 PRO HD3 . 19460 1 558 . 1 1 51 51 PRO CA C 13 64.182 0.002 . . . . . A 51 PRO CA . 19460 1 559 . 1 1 51 51 PRO CB C 13 31.945 0.022 . . . . . A 51 PRO CB . 19460 1 560 . 1 1 51 51 PRO CG C 13 26.915 0.023 . . . . . A 51 PRO CG . 19460 1 561 . 1 1 51 51 PRO CD C 13 50.284 0.078 . . . . . A 51 PRO CD . 19460 1 stop_ save_