data_18153 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18153 _Entry.Title ; The solution structure of thermomacin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-12-20 _Entry.Accession_date 2011-12-20 _Entry.Last_release_date 2012-02-28 _Entry.Original_release_date 2012-02-28 _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 'The solution structure of Thermomacin' _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 sascha Jung . . . 18153 2 Frank Soennichsen . D. . 18153 3 Chien-Wen Hung . . . 18153 4 Andreas Thoely . . . 18153 5 Celine Boidin-Wichlacz . . . 18153 6 Christoph Gelhaus . . . 18153 7 Rainer Podschun . . . 18153 8 Aurelie Tasiemski . . . 18153 9 Matthias Leippe . . . 18153 10 Joachim Groetzinger . . . 18153 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' . 18153 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 18153 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18153 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 125 18153 '15N chemical shifts' 67 18153 '1H chemical shifts' 306 18153 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 . . 2012-02-28 2011-12-20 original author . 18153 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LN8 'BMRB Entry Tracking System' 18153 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18153 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'The Macin Family of Antimicrobial Proteins Combines Antimicrobial and Nerve-Repair Activities' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _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 sascha Jung . . . 18153 1 2 Frank Soennichsen . D. . 18153 1 3 Chien-Wen Hung . . . 18153 1 4 Andreas Thoely . . . 18153 1 5 Celine Boidin-Wichlacz . . . 18153 1 6 Christoph Gelhaus . . . 18153 1 7 Rainer Podschun . . . 18153 1 8 Aurelie Tasiemski . . . 18153 1 9 Matthias Leippe . . . 18153 1 10 Joachim Groetzinger . . . 18153 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18153 _Assembly.ID 1 _Assembly.Name thermomacin _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 thermomacin 1 $entity A . yes native no no . . . 18153 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 47 47 SG . . . . . . . . . . 18153 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . 18153 1 3 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 57 57 SG . . . . . . . . . . 18153 1 4 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 59 59 SG . . . . . . . . . . 18153 1 5 disulfide single . 1 . 1 CYS 31 31 SG . 1 . 1 CYS 73 73 SG . . . . . . . . . . 18153 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 18153 _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 ; GCFEDWSRCSPSTASATGVL WRSCDSYCKVCFKADRGECY DSPSLNCPHRLPNNKQCRCI NARTAKDNRNPTCWA ; _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 75 _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 8465.560 _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 2LN8 . "The Solution Structure Of Theromacin" . . . . . 100.00 75 100.00 100.00 3.55e-46 . . . . 18153 1 2 no GB ABV56207 . "theromacin [Hirudo medicinalis]" . . . . . 98.67 74 100.00 100.00 2.76e-45 . . . . 18153 1 3 no GB ABV56569 . "theromacin [Hirudo medicinalis]" . . . . . 100.00 75 100.00 100.00 3.55e-46 . . . . 18153 1 4 no SP A8I0L8 . "RecName: Full=Theromacin [Hirudo medicinalis]" . . . . . 100.00 75 100.00 100.00 3.55e-46 . . . . 18153 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 . GLY . 18153 1 2 . CYS . 18153 1 3 . PHE . 18153 1 4 . GLU . 18153 1 5 . ASP . 18153 1 6 . TRP . 18153 1 7 . SER . 18153 1 8 . ARG . 18153 1 9 . CYS . 18153 1 10 . SER . 18153 1 11 . PRO . 18153 1 12 . SER . 18153 1 13 . THR . 18153 1 14 . ALA . 18153 1 15 . SER . 18153 1 16 . ALA . 18153 1 17 . THR . 18153 1 18 . GLY . 18153 1 19 . VAL . 18153 1 20 . LEU . 18153 1 21 . TRP . 18153 1 22 . ARG . 18153 1 23 . SER . 18153 1 24 . CYS . 18153 1 25 . ASP . 18153 1 26 . SER . 18153 1 27 . TYR . 18153 1 28 . CYS . 18153 1 29 . LYS . 18153 1 30 . VAL . 18153 1 31 . CYS . 18153 1 32 . PHE . 18153 1 33 . LYS . 18153 1 34 . ALA . 18153 1 35 . ASP . 18153 1 36 . ARG . 18153 1 37 . GLY . 18153 1 38 . GLU . 18153 1 39 . CYS . 18153 1 40 . TYR . 18153 1 41 . ASP . 18153 1 42 . SER . 18153 1 43 . PRO . 18153 1 44 . SER . 18153 1 45 . LEU . 18153 1 46 . ASN . 18153 1 47 . CYS . 18153 1 48 . PRO . 18153 1 49 . HIS . 18153 1 50 . ARG . 18153 1 51 . LEU . 18153 1 52 . PRO . 18153 1 53 . ASN . 18153 1 54 . ASN . 18153 1 55 . LYS . 18153 1 56 . GLN . 18153 1 57 . CYS . 18153 1 58 . ARG . 18153 1 59 . CYS . 18153 1 60 . ILE . 18153 1 61 . ASN . 18153 1 62 . ALA . 18153 1 63 . ARG . 18153 1 64 . THR . 18153 1 65 . ALA . 18153 1 66 . LYS . 18153 1 67 . ASP . 18153 1 68 . ASN . 18153 1 69 . ARG . 18153 1 70 . ASN . 18153 1 71 . PRO . 18153 1 72 . THR . 18153 1 73 . CYS . 18153 1 74 . TRP . 18153 1 75 . ALA . 18153 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 . GLY 1 1 18153 1 . CYS 2 2 18153 1 . PHE 3 3 18153 1 . GLU 4 4 18153 1 . ASP 5 5 18153 1 . TRP 6 6 18153 1 . SER 7 7 18153 1 . ARG 8 8 18153 1 . CYS 9 9 18153 1 . SER 10 10 18153 1 . PRO 11 11 18153 1 . SER 12 12 18153 1 . THR 13 13 18153 1 . ALA 14 14 18153 1 . SER 15 15 18153 1 . ALA 16 16 18153 1 . THR 17 17 18153 1 . GLY 18 18 18153 1 . VAL 19 19 18153 1 . LEU 20 20 18153 1 . TRP 21 21 18153 1 . ARG 22 22 18153 1 . SER 23 23 18153 1 . CYS 24 24 18153 1 . ASP 25 25 18153 1 . SER 26 26 18153 1 . TYR 27 27 18153 1 . CYS 28 28 18153 1 . LYS 29 29 18153 1 . VAL 30 30 18153 1 . CYS 31 31 18153 1 . PHE 32 32 18153 1 . LYS 33 33 18153 1 . ALA 34 34 18153 1 . ASP 35 35 18153 1 . ARG 36 36 18153 1 . GLY 37 37 18153 1 . GLU 38 38 18153 1 . CYS 39 39 18153 1 . TYR 40 40 18153 1 . ASP 41 41 18153 1 . SER 42 42 18153 1 . PRO 43 43 18153 1 . SER 44 44 18153 1 . LEU 45 45 18153 1 . ASN 46 46 18153 1 . CYS 47 47 18153 1 . PRO 48 48 18153 1 . HIS 49 49 18153 1 . ARG 50 50 18153 1 . LEU 51 51 18153 1 . PRO 52 52 18153 1 . ASN 53 53 18153 1 . ASN 54 54 18153 1 . LYS 55 55 18153 1 . GLN 56 56 18153 1 . CYS 57 57 18153 1 . ARG 58 58 18153 1 . CYS 59 59 18153 1 . ILE 60 60 18153 1 . ASN 61 61 18153 1 . ALA 62 62 18153 1 . ARG 63 63 18153 1 . THR 64 64 18153 1 . ALA 65 65 18153 1 . LYS 66 66 18153 1 . ASP 67 67 18153 1 . ASN 68 68 18153 1 . ARG 69 69 18153 1 . ASN 70 70 18153 1 . PRO 71 71 18153 1 . THR 72 72 18153 1 . CYS 73 73 18153 1 . TRP 74 74 18153 1 . ALA 75 75 18153 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 18153 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 6421 organism . 'Hirudo medicinalis' 'medicinal leech' . . Eukaryota Metazoa Hirudo medicinalis . . . . . . . . . . . . . . . . . . . . . 18153 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 18153 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-32a . . . . . . 18153 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18153 _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 entity '[U-99% 13C; U-99% 15N]' . . 1 $entity . . 1 . . mM . . . . 18153 1 2 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18153 1 3 D2O 'natural abundance' . . . . . . 7 . . % . . . . 18153 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18153 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 18153 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20 mM sodium phosphate' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.02 . M 18153 1 pH 7.4 . pH 18153 1 pressure 1 . atm 18153 1 temperature 300 . K 18153 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18153 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18153 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18153 1 'Guntert, Mumenthaler and Wuthrich' . . 18153 1 'Johnson, One Moon Scientific' . . 18153 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18153 1 processing 18153 1 refinement 18153 1 'structure solution' 18153 1 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 18153 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18153 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 18153 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 18153 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18153 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18153 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18153 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18153 1 5 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18153 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18153 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18153 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18153 1 9 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18153 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18153 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18153 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 18153 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18153 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18153 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18153 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 18153 _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 8 '3D 1H-15N NOESY' . . . 18153 1 11 '3D 1H-13C NOESY' . . . 18153 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 3 3 PHE H H 1 9.3330 . . 1 . . . A 3 PHE H . 18153 1 2 . 1 1 3 3 PHE HA H 1 4.3960 . . 1 . . . A 3 PHE HA . 18153 1 3 . 1 1 3 3 PHE HB2 H 1 2.8840 . . 2 . . . A 3 PHE HB2 . 18153 1 4 . 1 1 3 3 PHE HB3 H 1 2.7650 . . 2 . . . A 3 PHE HB3 . 18153 1 5 . 1 1 3 3 PHE HD2 H 1 6.8950 . . 3 . . . A 3 PHE HD2 . 18153 1 6 . 1 1 3 3 PHE HE2 H 1 7.2780 . . 3 . . . A 3 PHE HE2 . 18153 1 7 . 1 1 3 3 PHE HZ H 1 7.3480 . . 1 . . . A 3 PHE HZ . 18153 1 8 . 1 1 3 3 PHE CA C 13 61.8860 . . 1 . . . A 3 PHE CA . 18153 1 9 . 1 1 3 3 PHE CB C 13 38.9260 . . 1 . . . A 3 PHE CB . 18153 1 10 . 1 1 3 3 PHE N N 15 125.4370 . . 1 . . . A 3 PHE N . 18153 1 11 . 1 1 4 4 GLU H H 1 8.5510 . . 1 . . . A 4 GLU H . 18153 1 12 . 1 1 4 4 GLU HA H 1 3.7420 . . 1 . . . A 4 GLU HA . 18153 1 13 . 1 1 4 4 GLU HB2 H 1 2.1540 . . 2 . . . A 4 GLU HB2 . 18153 1 14 . 1 1 4 4 GLU HB3 H 1 1.8040 . . 2 . . . A 4 GLU HB3 . 18153 1 15 . 1 1 4 4 GLU HG2 H 1 2.2560 . . 2 . . . A 4 GLU HG2 . 18153 1 16 . 1 1 4 4 GLU HG3 H 1 2.2550 . . 2 . . . A 4 GLU HG3 . 18153 1 17 . 1 1 4 4 GLU CA C 13 61.0930 . . 1 . . . A 4 GLU CA . 18153 1 18 . 1 1 4 4 GLU CB C 13 28.1040 . . 1 . . . A 4 GLU CB . 18153 1 19 . 1 1 4 4 GLU N N 15 122.9700 . . 1 . . . A 4 GLU N . 18153 1 20 . 1 1 5 5 ASP H H 1 8.3410 . . 1 . . . A 5 ASP H . 18153 1 21 . 1 1 5 5 ASP HA H 1 4.3240 . . 1 . . . A 5 ASP HA . 18153 1 22 . 1 1 5 5 ASP HB2 H 1 2.7110 . . 2 . . . A 5 ASP HB2 . 18153 1 23 . 1 1 5 5 ASP HB3 H 1 2.5680 . . 2 . . . A 5 ASP HB3 . 18153 1 24 . 1 1 5 5 ASP CA C 13 57.1760 . . 1 . . . A 5 ASP CA . 18153 1 25 . 1 1 5 5 ASP CB C 13 40.2650 . . 1 . . . A 5 ASP CB . 18153 1 26 . 1 1 5 5 ASP N N 15 118.0370 . . 1 . . . A 5 ASP N . 18153 1 27 . 1 1 6 6 TRP H H 1 7.7980 . . 1 . . . A 6 TRP H . 18153 1 28 . 1 1 6 6 TRP HA H 1 4.3180 . . 1 . . . A 6 TRP HA . 18153 1 29 . 1 1 6 6 TRP HB2 H 1 3.4210 . . 2 . . . A 6 TRP HB2 . 18153 1 30 . 1 1 6 6 TRP HB3 H 1 3.1470 . . 2 . . . A 6 TRP HB3 . 18153 1 31 . 1 1 6 6 TRP HD1 H 1 7.1170 . . 1 . . . A 6 TRP HD1 . 18153 1 32 . 1 1 6 6 TRP HE1 H 1 9.6620 . . 1 . . . A 6 TRP HE1 . 18153 1 33 . 1 1 6 6 TRP HZ2 H 1 7.2370 . . 1 . . . A 6 TRP HZ2 . 18153 1 34 . 1 1 6 6 TRP CA C 13 60.5950 . . 1 . . . A 6 TRP CA . 18153 1 35 . 1 1 6 6 TRP CB C 13 29.1090 . . 1 . . . A 6 TRP CB . 18153 1 36 . 1 1 6 6 TRP N N 15 122.9700 . . 1 . . . A 6 TRP N . 18153 1 37 . 1 1 6 6 TRP NE1 N 15 132.8360 . . 1 . . . A 6 TRP NE1 . 18153 1 38 . 1 1 7 7 SER H H 1 8.4930 . . 1 . . . A 7 SER H . 18153 1 39 . 1 1 7 7 SER HA H 1 3.2570 . . 1 . . . A 7 SER HA . 18153 1 40 . 1 1 7 7 SER HB2 H 1 3.5640 . . 2 . . . A 7 SER HB2 . 18153 1 41 . 1 1 7 7 SER HB3 H 1 3.4850 . . 2 . . . A 7 SER HB3 . 18153 1 42 . 1 1 7 7 SER CA C 13 61.2320 . . 1 . . . A 7 SER CA . 18153 1 43 . 1 1 7 7 SER CB C 13 62.4970 . . 1 . . . A 7 SER CB . 18153 1 44 . 1 1 7 7 SER N N 15 118.6540 . . 1 . . . A 7 SER N . 18153 1 45 . 1 1 8 8 ARG H H 1 7.6070 . . 1 . . . A 8 ARG H . 18153 1 46 . 1 1 8 8 ARG HA H 1 4.0170 . . 1 . . . A 8 ARG HA . 18153 1 47 . 1 1 8 8 ARG HB2 H 1 1.5250 . . 2 . . . A 8 ARG HB2 . 18153 1 48 . 1 1 8 8 ARG HB3 H 1 1.4060 . . 2 . . . A 8 ARG HB3 . 18153 1 49 . 1 1 8 8 ARG CA C 13 58.3640 . . 1 . . . A 8 ARG CA . 18153 1 50 . 1 1 8 8 ARG CB C 13 30.3540 . . 1 . . . A 8 ARG CB . 18153 1 51 . 1 1 8 8 ARG N N 15 117.4210 . . 1 . . . A 8 ARG N . 18153 1 52 . 1 1 9 9 CYS H H 1 7.5040 . . 1 . . . A 9 CYS H . 18153 1 53 . 1 1 9 9 CYS HA H 1 4.7050 . . 1 . . . A 9 CYS HA . 18153 1 54 . 1 1 9 9 CYS HB2 H 1 3.0250 . . 2 . . . A 9 CYS HB2 . 18153 1 55 . 1 1 9 9 CYS HB3 H 1 2.5460 . . 2 . . . A 9 CYS HB3 . 18153 1 56 . 1 1 9 9 CYS CA C 13 55.9500 . . 1 . . . A 9 CYS CA . 18153 1 57 . 1 1 9 9 CYS CB C 13 47.6990 . . 1 . . . A 9 CYS CB . 18153 1 58 . 1 1 9 9 CYS N N 15 115.5710 . . 1 . . . A 9 CYS N . 18153 1 59 . 1 1 10 10 SER H H 1 7.1870 . . 1 . . . A 10 SER H . 18153 1 60 . 1 1 10 10 SER HA H 1 4.6110 . . 1 . . . A 10 SER HA . 18153 1 61 . 1 1 10 10 SER HB2 H 1 3.1500 . . 2 . . . A 10 SER HB2 . 18153 1 62 . 1 1 10 10 SER HB3 H 1 2.7800 . . 2 . . . A 10 SER HB3 . 18153 1 63 . 1 1 10 10 SER CA C 13 55.2090 . . 1 . . . A 10 SER CA . 18153 1 64 . 1 1 10 10 SER CB C 13 62.9280 . . 1 . . . A 10 SER CB . 18153 1 65 . 1 1 10 10 SER N N 15 115.5710 . . 1 . . . A 10 SER N . 18153 1 66 . 1 1 16 16 ALA CB C 13 19.3340 . . 1 . . . A 16 ALA CB . 18153 1 67 . 1 1 17 17 THR H H 1 7.8680 . . 1 . . . A 17 THR H . 18153 1 68 . 1 1 17 17 THR HA H 1 4.2950 . . 1 . . . A 17 THR HA . 18153 1 69 . 1 1 17 17 THR CA C 13 62.2320 . . 1 . . . A 17 THR CA . 18153 1 70 . 1 1 17 17 THR CB C 13 69.5240 . . 1 . . . A 17 THR CB . 18153 1 71 . 1 1 17 17 THR N N 15 107.5550 . . 1 . . . A 17 THR N . 18153 1 72 . 1 1 18 18 GLY H H 1 8.2070 . . 1 . . . A 18 GLY H . 18153 1 73 . 1 1 18 18 GLY HA2 H 1 4.0900 . . 2 . . . A 18 GLY HA2 . 18153 1 74 . 1 1 18 18 GLY HA3 H 1 3.8650 . . 2 . . . A 18 GLY HA3 . 18153 1 75 . 1 1 18 18 GLY CA C 13 45.5950 . . 1 . . . A 18 GLY CA . 18153 1 76 . 1 1 18 18 GLY N N 15 108.1720 . . 1 . . . A 18 GLY N . 18153 1 77 . 1 1 19 19 VAL H H 1 7.8480 . . 1 . . . A 19 VAL H . 18153 1 78 . 1 1 19 19 VAL HA H 1 4.0880 . . 1 . . . A 19 VAL HA . 18153 1 79 . 1 1 19 19 VAL HB H 1 2.0380 . . 1 . . . A 19 VAL HB . 18153 1 80 . 1 1 19 19 VAL HG21 H 1 0.8580 . . 2 . . . A 19 VAL HG21 . 18153 1 81 . 1 1 19 19 VAL HG22 H 1 0.8580 . . 2 . . . A 19 VAL HG21 . 18153 1 82 . 1 1 19 19 VAL HG23 H 1 0.8580 . . 2 . . . A 19 VAL HG21 . 18153 1 83 . 1 1 19 19 VAL CA C 13 62.5210 . . 1 . . . A 19 VAL CA . 18153 1 84 . 1 1 19 19 VAL CB C 13 32.6650 . . 1 . . . A 19 VAL CB . 18153 1 85 . 1 1 19 19 VAL N N 15 118.6540 . . 1 . . . A 19 VAL N . 18153 1 86 . 1 1 20 20 LEU H H 1 8.2520 . . 1 . . . A 20 LEU H . 18153 1 87 . 1 1 20 20 LEU HA H 1 4.2930 . . 1 . . . A 20 LEU HA . 18153 1 88 . 1 1 20 20 LEU HB2 H 1 1.5890 . . 2 . . . A 20 LEU HB2 . 18153 1 89 . 1 1 20 20 LEU HB3 H 1 1.4870 . . 2 . . . A 20 LEU HB3 . 18153 1 90 . 1 1 20 20 LEU CA C 13 55.3700 . . 1 . . . A 20 LEU CA . 18153 1 91 . 1 1 20 20 LEU CB C 13 41.9270 . . 1 . . . A 20 LEU CB . 18153 1 92 . 1 1 20 20 LEU N N 15 126.6700 . . 1 . . . A 20 LEU N . 18153 1 93 . 1 1 21 21 TRP H H 1 8.0690 . . 1 . . . A 21 TRP H . 18153 1 94 . 1 1 21 21 TRP HA H 1 4.4270 . . 1 . . . A 21 TRP HA . 18153 1 95 . 1 1 21 21 TRP HB2 H 1 3.1420 . . 2 . . . A 21 TRP HB2 . 18153 1 96 . 1 1 21 21 TRP HD1 H 1 7.5380 . . 1 . . . A 21 TRP HD1 . 18153 1 97 . 1 1 21 21 TRP HE1 H 1 9.4600 . . 1 . . . A 21 TRP HE1 . 18153 1 98 . 1 1 21 21 TRP HZ2 H 1 7.3370 . . 1 . . . A 21 TRP HZ2 . 18153 1 99 . 1 1 21 21 TRP CA C 13 58.5190 . . 1 . . . A 21 TRP CA . 18153 1 100 . 1 1 21 21 TRP CB C 13 29.4680 . . 1 . . . A 21 TRP CB . 18153 1 101 . 1 1 21 21 TRP N N 15 124.2030 . . 1 . . . A 21 TRP N . 18153 1 102 . 1 1 21 21 TRP NE1 N 15 132.2190 . . 1 . . . A 21 TRP NE1 . 18153 1 103 . 1 1 22 22 ARG H H 1 7.4030 . . 1 . . . A 22 ARG H . 18153 1 104 . 1 1 22 22 ARG HA H 1 4.1850 . . 1 . . . A 22 ARG HA . 18153 1 105 . 1 1 22 22 ARG HB2 H 1 1.5630 . . 2 . . . A 22 ARG HB2 . 18153 1 106 . 1 1 22 22 ARG N N 15 126.0530 . . 1 . . . A 22 ARG N . 18153 1 107 . 1 1 23 23 SER H H 1 8.0570 . . 1 . . . A 23 SER H . 18153 1 108 . 1 1 23 23 SER HA H 1 3.9630 . . 1 . . . A 23 SER HA . 18153 1 109 . 1 1 23 23 SER HB2 H 1 4.1880 . . 2 . . . A 23 SER HB2 . 18153 1 110 . 1 1 23 23 SER CA C 13 57.7970 . . 1 . . . A 23 SER CA . 18153 1 111 . 1 1 23 23 SER CB C 13 64.6930 . . 1 . . . A 23 SER CB . 18153 1 112 . 1 1 23 23 SER N N 15 114.9540 . . 1 . . . A 23 SER N . 18153 1 113 . 1 1 24 24 CYS H H 1 7.8370 . . 1 . . . A 24 CYS H . 18153 1 114 . 1 1 24 24 CYS HA H 1 3.9810 . . 1 . . . A 24 CYS HA . 18153 1 115 . 1 1 24 24 CYS HB2 H 1 2.8260 . . 2 . . . A 24 CYS HB2 . 18153 1 116 . 1 1 24 24 CYS HB3 H 1 2.6760 . . 2 . . . A 24 CYS HB3 . 18153 1 117 . 1 1 24 24 CYS CA C 13 58.1810 . . 1 . . . A 24 CYS CA . 18153 1 118 . 1 1 24 24 CYS CB C 13 36.5850 . . 1 . . . A 24 CYS CB . 18153 1 119 . 1 1 24 24 CYS N N 15 116.8040 . . 1 . . . A 24 CYS N . 18153 1 120 . 1 1 25 25 ASP H H 1 8.6340 . . 1 . . . A 25 ASP H . 18153 1 121 . 1 1 25 25 ASP HA H 1 4.0770 . . 1 . . . A 25 ASP HA . 18153 1 122 . 1 1 25 25 ASP HB2 H 1 2.8000 . . 2 . . . A 25 ASP HB2 . 18153 1 123 . 1 1 25 25 ASP HB3 H 1 2.4790 . . 2 . . . A 25 ASP HB3 . 18153 1 124 . 1 1 25 25 ASP CA C 13 59.1730 . . 1 . . . A 25 ASP CA . 18153 1 125 . 1 1 25 25 ASP CB C 13 42.8370 . . 1 . . . A 25 ASP CB . 18153 1 126 . 1 1 25 25 ASP N N 15 117.4210 . . 1 . . . A 25 ASP N . 18153 1 127 . 1 1 26 26 SER H H 1 7.8130 . . 1 . . . A 26 SER H . 18153 1 128 . 1 1 26 26 SER HA H 1 4.1010 . . 1 . . . A 26 SER HA . 18153 1 129 . 1 1 26 26 SER HB2 H 1 3.8860 . . 2 . . . A 26 SER HB2 . 18153 1 130 . 1 1 26 26 SER CA C 13 61.7200 . . 1 . . . A 26 SER CA . 18153 1 131 . 1 1 26 26 SER CB C 13 63.1930 . . 1 . . . A 26 SER CB . 18153 1 132 . 1 1 26 26 SER N N 15 111.2550 . . 1 . . . A 26 SER N . 18153 1 133 . 1 1 27 27 TYR H H 1 8.6900 . . 1 . . . A 27 TYR H . 18153 1 134 . 1 1 27 27 TYR HA H 1 3.9650 . . 1 . . . A 27 TYR HA . 18153 1 135 . 1 1 27 27 TYR HB2 H 1 3.0560 . . 2 . . . A 27 TYR HB2 . 18153 1 136 . 1 1 27 27 TYR HB3 H 1 2.8730 . . 2 . . . A 27 TYR HB3 . 18153 1 137 . 1 1 27 27 TYR HD2 H 1 7.0550 . . 3 . . . A 27 TYR HD2 . 18153 1 138 . 1 1 27 27 TYR HE1 H 1 6.7870 . . 3 . . . A 27 TYR HE1 . 18153 1 139 . 1 1 27 27 TYR HE2 H 1 6.7730 . . 3 . . . A 27 TYR HE2 . 18153 1 140 . 1 1 27 27 TYR CA C 13 60.8580 . . 1 . . . A 27 TYR CA . 18153 1 141 . 1 1 27 27 TYR CB C 13 38.8290 . . 1 . . . A 27 TYR CB . 18153 1 142 . 1 1 27 27 TYR N N 15 121.7370 . . 1 . . . A 27 TYR N . 18153 1 143 . 1 1 28 28 CYS H H 1 8.5790 . . 1 . . . A 28 CYS H . 18153 1 144 . 1 1 28 28 CYS HA H 1 4.2420 . . 1 . . . A 28 CYS HA . 18153 1 145 . 1 1 28 28 CYS HB2 H 1 2.6330 . . 2 . . . A 28 CYS HB2 . 18153 1 146 . 1 1 28 28 CYS HB3 H 1 2.3710 . . 2 . . . A 28 CYS HB3 . 18153 1 147 . 1 1 28 28 CYS CA C 13 58.6280 . . 1 . . . A 28 CYS CA . 18153 1 148 . 1 1 28 28 CYS CB C 13 35.1760 . . 1 . . . A 28 CYS CB . 18153 1 149 . 1 1 28 28 CYS N N 15 116.8040 . . 1 . . . A 28 CYS N . 18153 1 150 . 1 1 29 29 LYS H H 1 8.2570 . . 1 . . . A 29 LYS H . 18153 1 151 . 1 1 29 29 LYS HA H 1 4.0830 . . 1 . . . A 29 LYS HA . 18153 1 152 . 1 1 29 29 LYS HB2 H 1 1.8170 . . 2 . . . A 29 LYS HB2 . 18153 1 153 . 1 1 29 29 LYS HG2 H 1 1.2730 . . 2 . . . A 29 LYS HG2 . 18153 1 154 . 1 1 29 29 LYS HD2 H 1 1.3890 . . 2 . . . A 29 LYS HD2 . 18153 1 155 . 1 1 29 29 LYS CA C 13 60.6310 . . 1 . . . A 29 LYS CA . 18153 1 156 . 1 1 29 29 LYS CB C 13 33.4590 . . 1 . . . A 29 LYS CB . 18153 1 157 . 1 1 29 29 LYS N N 15 122.9700 . . 1 . . . A 29 LYS N . 18153 1 158 . 1 1 30 30 VAL H H 1 8.6750 . . 1 . . . A 30 VAL H . 18153 1 159 . 1 1 30 30 VAL HA H 1 3.7520 . . 1 . . . A 30 VAL HA . 18153 1 160 . 1 1 30 30 VAL HB H 1 1.9830 . . 1 . . . A 30 VAL HB . 18153 1 161 . 1 1 30 30 VAL HG11 H 1 0.7310 . . 2 . . . A 30 VAL HG11 . 18153 1 162 . 1 1 30 30 VAL HG12 H 1 0.7310 . . 2 . . . A 30 VAL HG11 . 18153 1 163 . 1 1 30 30 VAL HG13 H 1 0.7310 . . 2 . . . A 30 VAL HG11 . 18153 1 164 . 1 1 30 30 VAL HG21 H 1 0.9880 . . 2 . . . A 30 VAL HG21 . 18153 1 165 . 1 1 30 30 VAL HG22 H 1 0.9880 . . 2 . . . A 30 VAL HG21 . 18153 1 166 . 1 1 30 30 VAL HG23 H 1 0.9880 . . 2 . . . A 30 VAL HG21 . 18153 1 167 . 1 1 30 30 VAL CA C 13 66.0030 . . 1 . . . A 30 VAL CA . 18153 1 168 . 1 1 30 30 VAL CB C 13 32.3290 . . 1 . . . A 30 VAL CB . 18153 1 169 . 1 1 30 30 VAL N N 15 117.4210 . . 1 . . . A 30 VAL N . 18153 1 170 . 1 1 31 31 CYS H H 1 8.4470 . . 1 . . . A 31 CYS H . 18153 1 171 . 1 1 31 31 CYS HA H 1 4.3530 . . 1 . . . A 31 CYS HA . 18153 1 172 . 1 1 31 31 CYS HB2 H 1 2.4570 . . 2 . . . A 31 CYS HB2 . 18153 1 173 . 1 1 31 31 CYS HB3 H 1 1.9160 . . 2 . . . A 31 CYS HB3 . 18153 1 174 . 1 1 31 31 CYS CA C 13 57.3090 . . 1 . . . A 31 CYS CA . 18153 1 175 . 1 1 31 31 CYS CB C 13 39.7180 . . 1 . . . A 31 CYS CB . 18153 1 176 . 1 1 31 31 CYS N N 15 114.3380 . . 1 . . . A 31 CYS N . 18153 1 177 . 1 1 32 32 PHE H H 1 6.8540 . . 1 . . . A 32 PHE H . 18153 1 178 . 1 1 32 32 PHE HA H 1 4.6550 . . 1 . . . A 32 PHE HA . 18153 1 179 . 1 1 32 32 PHE HB2 H 1 3.4770 . . 2 . . . A 32 PHE HB2 . 18153 1 180 . 1 1 32 32 PHE HB3 H 1 2.8200 . . 2 . . . A 32 PHE HB3 . 18153 1 181 . 1 1 32 32 PHE HD2 H 1 7.2500 . . 3 . . . A 32 PHE HD2 . 18153 1 182 . 1 1 32 32 PHE HE2 H 1 7.1170 . . 3 . . . A 32 PHE HE2 . 18153 1 183 . 1 1 32 32 PHE CA C 13 57.4070 . . 1 . . . A 32 PHE CA . 18153 1 184 . 1 1 32 32 PHE CB C 13 40.3520 . . 1 . . . A 32 PHE CB . 18153 1 185 . 1 1 32 32 PHE N N 15 110.6380 . . 1 . . . A 32 PHE N . 18153 1 186 . 1 1 33 33 LYS H H 1 7.1300 . . 1 . . . A 33 LYS H . 18153 1 187 . 1 1 33 33 LYS HA H 1 4.3320 . . 1 . . . A 33 LYS HA . 18153 1 188 . 1 1 33 33 LYS HB2 H 1 2.1110 . . 2 . . . A 33 LYS HB2 . 18153 1 189 . 1 1 33 33 LYS HB3 H 1 1.8810 . . 2 . . . A 33 LYS HB3 . 18153 1 190 . 1 1 33 33 LYS HG2 H 1 1.4430 . . 2 . . . A 33 LYS HG2 . 18153 1 191 . 1 1 33 33 LYS HD2 H 1 1.6800 . . 2 . . . A 33 LYS HD2 . 18153 1 192 . 1 1 33 33 LYS CA C 13 57.0630 . . 1 . . . A 33 LYS CA . 18153 1 193 . 1 1 33 33 LYS CB C 13 30.1580 . . 1 . . . A 33 LYS CB . 18153 1 194 . 1 1 33 33 LYS N N 15 116.1880 . . 1 . . . A 33 LYS N . 18153 1 195 . 1 1 34 34 ALA H H 1 7.3720 . . 1 . . . A 34 ALA H . 18153 1 196 . 1 1 34 34 ALA HB1 H 1 1.0400 . . 1 . . . A 34 ALA HB1 . 18153 1 197 . 1 1 34 34 ALA HB2 H 1 1.0400 . . 1 . . . A 34 ALA HB1 . 18153 1 198 . 1 1 34 34 ALA HB3 H 1 1.0400 . . 1 . . . A 34 ALA HB1 . 18153 1 199 . 1 1 34 34 ALA CA C 13 50.2270 . . 1 . . . A 34 ALA CA . 18153 1 200 . 1 1 34 34 ALA CB C 13 20.1800 . . 1 . . . A 34 ALA CB . 18153 1 201 . 1 1 34 34 ALA N N 15 116.1880 . . 1 . . . A 34 ALA N . 18153 1 202 . 1 1 35 35 ASP H H 1 7.9090 . . 1 . . . A 35 ASP H . 18153 1 203 . 1 1 35 35 ASP HA H 1 4.4760 . . 1 . . . A 35 ASP HA . 18153 1 204 . 1 1 35 35 ASP HB2 H 1 2.7740 . . 2 . . . A 35 ASP HB2 . 18153 1 205 . 1 1 35 35 ASP HB3 H 1 2.4060 . . 2 . . . A 35 ASP HB3 . 18153 1 206 . 1 1 35 35 ASP CA C 13 57.6380 . . 1 . . . A 35 ASP CA . 18153 1 207 . 1 1 35 35 ASP CB C 13 41.0530 . . 1 . . . A 35 ASP CB . 18153 1 208 . 1 1 35 35 ASP N N 15 117.4210 . . 1 . . . A 35 ASP N . 18153 1 209 . 1 1 36 36 ARG H H 1 7.2580 . . 1 . . . A 36 ARG H . 18153 1 210 . 1 1 36 36 ARG HA H 1 4.6470 . . 1 . . . A 36 ARG HA . 18153 1 211 . 1 1 36 36 ARG HB2 H 1 2.1540 . . 2 . . . A 36 ARG HB2 . 18153 1 212 . 1 1 36 36 ARG HB3 H 1 1.8930 . . 2 . . . A 36 ARG HB3 . 18153 1 213 . 1 1 36 36 ARG HG2 H 1 1.3100 . . 2 . . . A 36 ARG HG2 . 18153 1 214 . 1 1 36 36 ARG HG3 H 1 1.0990 . . 2 . . . A 36 ARG HG3 . 18153 1 215 . 1 1 36 36 ARG CA C 13 54.7580 . . 1 . . . A 36 ARG CA . 18153 1 216 . 1 1 36 36 ARG CB C 13 31.6030 . . 1 . . . A 36 ARG CB . 18153 1 217 . 1 1 36 36 ARG N N 15 103.8560 . . 1 . . . A 36 ARG N . 18153 1 218 . 1 1 37 37 GLY H H 1 9.3750 . . 1 . . . A 37 GLY H . 18153 1 219 . 1 1 37 37 GLY HA2 H 1 5.2640 . . 2 . . . A 37 GLY HA2 . 18153 1 220 . 1 1 37 37 GLY HA3 H 1 3.5300 . . 2 . . . A 37 GLY HA3 . 18153 1 221 . 1 1 37 37 GLY CA C 13 45.9520 . . 1 . . . A 37 GLY CA . 18153 1 222 . 1 1 37 37 GLY N N 15 107.5170 . . 1 . . . A 37 GLY N . 18153 1 223 . 1 1 38 38 GLU H H 1 9.2460 . . 1 . . . A 38 GLU H . 18153 1 224 . 1 1 38 38 GLU HA H 1 4.6230 . . 1 . . . A 38 GLU HA . 18153 1 225 . 1 1 38 38 GLU HB2 H 1 1.8980 . . 2 . . . A 38 GLU HB2 . 18153 1 226 . 1 1 38 38 GLU HB3 H 1 1.7760 . . 2 . . . A 38 GLU HB3 . 18153 1 227 . 1 1 38 38 GLU HG2 H 1 2.0880 . . 2 . . . A 38 GLU HG2 . 18153 1 228 . 1 1 38 38 GLU CA C 13 54.7780 . . 1 . . . A 38 GLU CA . 18153 1 229 . 1 1 38 38 GLU CB C 13 33.9740 . . 1 . . . A 38 GLU CB . 18153 1 230 . 1 1 38 38 GLU N N 15 125.4370 . . 1 . . . A 38 GLU N . 18153 1 231 . 1 1 39 39 CYS HA H 1 5.4370 . . 1 . . . A 39 CYS HA . 18153 1 232 . 1 1 39 39 CYS HB2 H 1 3.0580 . . 2 . . . A 39 CYS HB2 . 18153 1 233 . 1 1 39 39 CYS HB3 H 1 2.5510 . . 2 . . . A 39 CYS HB3 . 18153 1 234 . 1 1 39 39 CYS CA C 13 56.2060 . . 1 . . . A 39 CYS CA . 18153 1 235 . 1 1 39 39 CYS CB C 13 44.4110 . . 1 . . . A 39 CYS CB . 18153 1 236 . 1 1 40 40 TYR H H 1 8.9790 . . 1 . . . A 40 TYR H . 18153 1 237 . 1 1 40 40 TYR HA H 1 4.9010 . . 1 . . . A 40 TYR HA . 18153 1 238 . 1 1 40 40 TYR HB2 H 1 2.9050 . . 2 . . . A 40 TYR HB2 . 18153 1 239 . 1 1 40 40 TYR HD2 H 1 7.0400 . . 3 . . . A 40 TYR HD2 . 18153 1 240 . 1 1 40 40 TYR HE2 H 1 6.5990 . . 3 . . . A 40 TYR HE2 . 18153 1 241 . 1 1 40 40 TYR CA C 13 55.4360 . . 1 . . . A 40 TYR CA . 18153 1 242 . 1 1 40 40 TYR CB C 13 41.4740 . . 1 . . . A 40 TYR CB . 18153 1 243 . 1 1 40 40 TYR N N 15 126.6700 . . 1 . . . A 40 TYR N . 18153 1 244 . 1 1 41 41 ASP H H 1 8.5740 . . 1 . . . A 41 ASP H . 18153 1 245 . 1 1 41 41 ASP HA H 1 4.5090 . . 1 . . . A 41 ASP HA . 18153 1 246 . 1 1 41 41 ASP HB2 H 1 2.5040 . . 2 . . . A 41 ASP HB2 . 18153 1 247 . 1 1 41 41 ASP CA C 13 54.1610 . . 1 . . . A 41 ASP CA . 18153 1 248 . 1 1 41 41 ASP CB C 13 41.3440 . . 1 . . . A 41 ASP CB . 18153 1 249 . 1 1 41 41 ASP N N 15 123.5870 . . 1 . . . A 41 ASP N . 18153 1 250 . 1 1 42 42 SER H H 1 7.9970 . . 1 . . . A 42 SER H . 18153 1 251 . 1 1 42 42 SER HA H 1 4.8280 . . 1 . . . A 42 SER HA . 18153 1 252 . 1 1 42 42 SER HB2 H 1 3.8630 . . 2 . . . A 42 SER HB2 . 18153 1 253 . 1 1 42 42 SER HB3 H 1 3.6010 . . 2 . . . A 42 SER HB3 . 18153 1 254 . 1 1 42 42 SER CA C 13 55.3110 . . 1 . . . A 42 SER CA . 18153 1 255 . 1 1 42 42 SER CB C 13 63.9710 . . 1 . . . A 42 SER CB . 18153 1 256 . 1 1 42 42 SER N N 15 119.8870 . . 1 . . . A 42 SER N . 18153 1 257 . 1 1 43 43 PRO CA C 13 64.5620 . . 1 . . . A 43 PRO CA . 18153 1 258 . 1 1 44 44 SER H H 1 8.0730 . . 1 . . . A 44 SER H . 18153 1 259 . 1 1 44 44 SER HA H 1 4.4260 . . 1 . . . A 44 SER HA . 18153 1 260 . 1 1 44 44 SER CA C 13 57.5470 . . 1 . . . A 44 SER CA . 18153 1 261 . 1 1 44 44 SER CB C 13 63.4390 . . 1 . . . A 44 SER CB . 18153 1 262 . 1 1 44 44 SER N N 15 111.2550 . . 1 . . . A 44 SER N . 18153 1 263 . 1 1 45 45 LEU H H 1 7.8450 . . 1 . . . A 45 LEU H . 18153 1 264 . 1 1 45 45 LEU HA H 1 4.1810 . . 1 . . . A 45 LEU HA . 18153 1 265 . 1 1 45 45 LEU HB2 H 1 1.6130 . . 2 . . . A 45 LEU HB2 . 18153 1 266 . 1 1 45 45 LEU CA C 13 55.9590 . . 1 . . . A 45 LEU CA . 18153 1 267 . 1 1 45 45 LEU CB C 13 43.1270 . . 1 . . . A 45 LEU CB . 18153 1 268 . 1 1 45 45 LEU N N 15 126.0530 . . 1 . . . A 45 LEU N . 18153 1 269 . 1 1 48 48 PRO HD2 H 1 3.7840 . . 2 . . . A 48 PRO HD2 . 18153 1 270 . 1 1 48 48 PRO HD3 H 1 3.9040 . . 2 . . . A 48 PRO HD3 . 18153 1 271 . 1 1 48 48 PRO CA C 13 64.1330 . . 1 . . . A 48 PRO CA . 18153 1 272 . 1 1 48 48 PRO CB C 13 31.2530 . . 1 . . . A 48 PRO CB . 18153 1 273 . 1 1 49 49 HIS H H 1 7.2690 . . 1 . . . A 49 HIS H . 18153 1 274 . 1 1 49 49 HIS HA H 1 4.4330 . . 1 . . . A 49 HIS HA . 18153 1 275 . 1 1 49 49 HIS HB2 H 1 2.9530 . . 2 . . . A 49 HIS HB2 . 18153 1 276 . 1 1 49 49 HIS HB3 H 1 2.7140 . . 2 . . . A 49 HIS HB3 . 18153 1 277 . 1 1 49 49 HIS CA C 13 55.2120 . . 1 . . . A 49 HIS CA . 18153 1 278 . 1 1 49 49 HIS CB C 13 32.2020 . . 1 . . . A 49 HIS CB . 18153 1 279 . 1 1 49 49 HIS N N 15 117.4210 . . 1 . . . A 49 HIS N . 18153 1 280 . 1 1 50 50 ARG CA C 13 56.3190 . . 1 . . . A 50 ARG CA . 18153 1 281 . 1 1 50 50 ARG CB C 13 29.0070 . . 1 . . . A 50 ARG CB . 18153 1 282 . 1 1 51 51 LEU H H 1 8.2000 . . 1 . . . A 51 LEU H . 18153 1 283 . 1 1 51 51 LEU HA H 1 4.2590 . . 1 . . . A 51 LEU HA . 18153 1 284 . 1 1 51 51 LEU HB2 H 1 1.5200 . . 2 . . . A 51 LEU HB2 . 18153 1 285 . 1 1 51 51 LEU HD21 H 1 0.3790 . . 2 . . . A 51 LEU HD21 . 18153 1 286 . 1 1 51 51 LEU HD22 H 1 0.3790 . . 2 . . . A 51 LEU HD21 . 18153 1 287 . 1 1 51 51 LEU HD23 H 1 0.3790 . . 2 . . . A 51 LEU HD21 . 18153 1 288 . 1 1 51 51 LEU CA C 13 52.0870 . . 1 . . . A 51 LEU CA . 18153 1 289 . 1 1 51 51 LEU CB C 13 42.2300 . . 1 . . . A 51 LEU CB . 18153 1 290 . 1 1 51 51 LEU N N 15 127.9030 . . 1 . . . A 51 LEU N . 18153 1 291 . 1 1 52 52 PRO HA H 1 4.2910 . . 1 . . . A 52 PRO HA . 18153 1 292 . 1 1 52 52 PRO HB2 H 1 2.2810 . . 2 . . . A 52 PRO HB2 . 18153 1 293 . 1 1 52 52 PRO HB3 H 1 1.9950 . . 2 . . . A 52 PRO HB3 . 18153 1 294 . 1 1 52 52 PRO HD2 H 1 3.3600 . . 2 . . . A 52 PRO HD2 . 18153 1 295 . 1 1 52 52 PRO HD3 H 1 2.6080 . . 2 . . . A 52 PRO HD3 . 18153 1 296 . 1 1 52 52 PRO CA C 13 64.0780 . . 1 . . . A 52 PRO CA . 18153 1 297 . 1 1 52 52 PRO CB C 13 32.2420 . . 1 . . . A 52 PRO CB . 18153 1 298 . 1 1 53 53 ASN H H 1 7.3580 . . 1 . . . A 53 ASN H . 18153 1 299 . 1 1 53 53 ASN HA H 1 4.4840 . . 1 . . . A 53 ASN HA . 18153 1 300 . 1 1 53 53 ASN HB2 H 1 3.0570 . . 2 . . . A 53 ASN HB2 . 18153 1 301 . 1 1 53 53 ASN HD21 H 1 7.4020 . . 2 . . . A 53 ASN HD21 . 18153 1 302 . 1 1 53 53 ASN HD22 H 1 7.7360 . . 2 . . . A 53 ASN HD22 . 18153 1 303 . 1 1 53 53 ASN CA C 13 52.4290 . . 1 . . . A 53 ASN CA . 18153 1 304 . 1 1 53 53 ASN CB C 13 38.7320 . . 1 . . . A 53 ASN CB . 18153 1 305 . 1 1 53 53 ASN N N 15 109.4050 . . 1 . . . A 53 ASN N . 18153 1 306 . 1 1 53 53 ASN ND2 N 15 112.4880 . . 1 . . . A 53 ASN ND2 . 18153 1 307 . 1 1 54 54 ASN H H 1 8.3050 . . 1 . . . A 54 ASN H . 18153 1 308 . 1 1 54 54 ASN HA H 1 5.0250 . . 1 . . . A 54 ASN HA . 18153 1 309 . 1 1 54 54 ASN HB2 H 1 3.1510 . . 2 . . . A 54 ASN HB2 . 18153 1 310 . 1 1 54 54 ASN HB3 H 1 2.7190 . . 2 . . . A 54 ASN HB3 . 18153 1 311 . 1 1 54 54 ASN HD21 H 1 6.7930 . . 2 . . . A 54 ASN HD21 . 18153 1 312 . 1 1 54 54 ASN HD22 H 1 7.3180 . . 2 . . . A 54 ASN HD22 . 18153 1 313 . 1 1 54 54 ASN CA C 13 52.4360 . . 1 . . . A 54 ASN CA . 18153 1 314 . 1 1 54 54 ASN CB C 13 38.7060 . . 1 . . . A 54 ASN CB . 18153 1 315 . 1 1 54 54 ASN N N 15 113.1050 . . 1 . . . A 54 ASN N . 18153 1 316 . 1 1 54 54 ASN ND2 N 15 109.4050 . . 1 . . . A 54 ASN ND2 . 18153 1 317 . 1 1 55 55 LYS H H 1 7.9220 . . 1 . . . A 55 LYS H . 18153 1 318 . 1 1 55 55 LYS HA H 1 4.5330 . . 1 . . . A 55 LYS HA . 18153 1 319 . 1 1 55 55 LYS HB2 H 1 1.8050 . . 2 . . . A 55 LYS HB2 . 18153 1 320 . 1 1 55 55 LYS HB3 H 1 1.3430 . . 2 . . . A 55 LYS HB3 . 18153 1 321 . 1 1 55 55 LYS HG2 H 1 1.5280 . . 2 . . . A 55 LYS HG2 . 18153 1 322 . 1 1 55 55 LYS CA C 13 56.7770 . . 1 . . . A 55 LYS CA . 18153 1 323 . 1 1 55 55 LYS CB C 13 33.5030 . . 1 . . . A 55 LYS CB . 18153 1 324 . 1 1 55 55 LYS N N 15 120.5040 . . 1 . . . A 55 LYS N . 18153 1 325 . 1 1 56 56 GLN H H 1 8.5420 . . 1 . . . A 56 GLN H . 18153 1 326 . 1 1 56 56 GLN HA H 1 4.3270 . . 1 . . . A 56 GLN HA . 18153 1 327 . 1 1 56 56 GLN HB2 H 1 1.8900 . . 2 . . . A 56 GLN HB2 . 18153 1 328 . 1 1 56 56 GLN HB3 H 1 1.5310 . . 2 . . . A 56 GLN HB3 . 18153 1 329 . 1 1 56 56 GLN HG2 H 1 2.2260 . . 2 . . . A 56 GLN HG2 . 18153 1 330 . 1 1 56 56 GLN HG3 H 1 2.0930 . . 2 . . . A 56 GLN HG3 . 18153 1 331 . 1 1 56 56 GLN HE21 H 1 7.3360 . . 2 . . . A 56 GLN HE21 . 18153 1 332 . 1 1 56 56 GLN HE22 H 1 8.0180 . . 2 . . . A 56 GLN HE22 . 18153 1 333 . 1 1 56 56 GLN CA C 13 54.4000 . . 1 . . . A 56 GLN CA . 18153 1 334 . 1 1 56 56 GLN CB C 13 34.3290 . . 1 . . . A 56 GLN CB . 18153 1 335 . 1 1 56 56 GLN N N 15 118.6540 . . 1 . . . A 56 GLN N . 18153 1 336 . 1 1 56 56 GLN NE2 N 15 111.2550 . . 1 . . . A 56 GLN NE2 . 18153 1 337 . 1 1 57 57 CYS H H 1 7.7630 . . 1 . . . A 57 CYS H . 18153 1 338 . 1 1 57 57 CYS HA H 1 4.9700 . . 1 . . . A 57 CYS HA . 18153 1 339 . 1 1 57 57 CYS HB2 H 1 3.0610 . . 2 . . . A 57 CYS HB2 . 18153 1 340 . 1 1 57 57 CYS HB3 H 1 2.7950 . . 2 . . . A 57 CYS HB3 . 18153 1 341 . 1 1 57 57 CYS CA C 13 55.2690 . . 1 . . . A 57 CYS CA . 18153 1 342 . 1 1 57 57 CYS CB C 13 37.8900 . . 1 . . . A 57 CYS CB . 18153 1 343 . 1 1 57 57 CYS N N 15 120.0280 . . 1 . . . A 57 CYS N . 18153 1 344 . 1 1 58 58 ARG H H 1 9.5250 . . 1 . . . A 58 ARG H . 18153 1 345 . 1 1 58 58 ARG HA H 1 4.7970 . . 1 . . . A 58 ARG HA . 18153 1 346 . 1 1 58 58 ARG HB2 H 1 1.8150 . . 2 . . . A 58 ARG HB2 . 18153 1 347 . 1 1 58 58 ARG HG2 H 1 1.5700 . . 2 . . . A 58 ARG HG2 . 18153 1 348 . 1 1 58 58 ARG HG3 H 1 1.4790 . . 2 . . . A 58 ARG HG3 . 18153 1 349 . 1 1 58 58 ARG HD2 H 1 2.8430 . . 2 . . . A 58 ARG HD2 . 18153 1 350 . 1 1 58 58 ARG HD3 H 1 2.6430 . . 2 . . . A 58 ARG HD3 . 18153 1 351 . 1 1 58 58 ARG CA C 13 54.3330 . . 1 . . . A 58 ARG CA . 18153 1 352 . 1 1 58 58 ARG CB C 13 33.2560 . . 1 . . . A 58 ARG CB . 18153 1 353 . 1 1 58 58 ARG N N 15 133.4520 . . 1 . . . A 58 ARG N . 18153 1 354 . 1 1 59 59 CYS H H 1 8.8270 . . 1 . . . A 59 CYS H . 18153 1 355 . 1 1 59 59 CYS HA H 1 5.2570 . . 1 . . . A 59 CYS HA . 18153 1 356 . 1 1 59 59 CYS HB2 H 1 2.4630 . . 2 . . . A 59 CYS HB2 . 18153 1 357 . 1 1 59 59 CYS CA C 13 51.5440 . . 1 . . . A 59 CYS CA . 18153 1 358 . 1 1 59 59 CYS CB C 13 34.2270 . . 1 . . . A 59 CYS CB . 18153 1 359 . 1 1 59 59 CYS N N 15 118.6540 . . 1 . . . A 59 CYS N . 18153 1 360 . 1 1 60 60 ILE H H 1 8.6440 . . 1 . . . A 60 ILE H . 18153 1 361 . 1 1 60 60 ILE HA H 1 4.1950 . . 1 . . . A 60 ILE HA . 18153 1 362 . 1 1 60 60 ILE HB H 1 1.7960 . . 1 . . . A 60 ILE HB . 18153 1 363 . 1 1 60 60 ILE HG12 H 1 1.3110 . . 2 . . . A 60 ILE HG12 . 18153 1 364 . 1 1 60 60 ILE HG13 H 1 1.1420 . . 2 . . . A 60 ILE HG13 . 18153 1 365 . 1 1 60 60 ILE HG21 H 1 0.8500 . . 1 . . . A 60 ILE HG21 . 18153 1 366 . 1 1 60 60 ILE HG22 H 1 0.8500 . . 1 . . . A 60 ILE HG21 . 18153 1 367 . 1 1 60 60 ILE HG23 H 1 0.8500 . . 1 . . . A 60 ILE HG21 . 18153 1 368 . 1 1 60 60 ILE HD11 H 1 0.6130 . . 1 . . . A 60 ILE HD11 . 18153 1 369 . 1 1 60 60 ILE HD12 H 1 0.6130 . . 1 . . . A 60 ILE HD11 . 18153 1 370 . 1 1 60 60 ILE HD13 H 1 0.6130 . . 1 . . . A 60 ILE HD11 . 18153 1 371 . 1 1 60 60 ILE CA C 13 58.6710 . . 1 . . . A 60 ILE CA . 18153 1 372 . 1 1 60 60 ILE CB C 13 36.9660 . . 1 . . . A 60 ILE CB . 18153 1 373 . 1 1 60 60 ILE N N 15 126.6700 . . 1 . . . A 60 ILE N . 18153 1 374 . 1 1 61 61 ASN H H 1 9.2020 . . 1 . . . A 61 ASN H . 18153 1 375 . 1 1 61 61 ASN HA H 1 4.2730 . . 1 . . . A 61 ASN HA . 18153 1 376 . 1 1 61 61 ASN HB2 H 1 3.0470 . . 2 . . . A 61 ASN HB2 . 18153 1 377 . 1 1 61 61 ASN HB3 H 1 2.6540 . . 2 . . . A 61 ASN HB3 . 18153 1 378 . 1 1 61 61 ASN HD21 H 1 6.7640 . . 2 . . . A 61 ASN HD21 . 18153 1 379 . 1 1 61 61 ASN HD22 H 1 7.7070 . . 2 . . . A 61 ASN HD22 . 18153 1 380 . 1 1 61 61 ASN CA C 13 53.5640 . . 1 . . . A 61 ASN CA . 18153 1 381 . 1 1 61 61 ASN CB C 13 35.9570 . . 1 . . . A 61 ASN CB . 18153 1 382 . 1 1 61 61 ASN N N 15 128.5200 . . 1 . . . A 61 ASN N . 18153 1 383 . 1 1 61 61 ASN ND2 N 15 109.4050 . . 1 . . . A 61 ASN ND2 . 18153 1 384 . 1 1 62 62 ALA H H 1 8.1030 . . 1 . . . A 62 ALA H . 18153 1 385 . 1 1 62 62 ALA HA H 1 3.6590 . . 1 . . . A 62 ALA HA . 18153 1 386 . 1 1 62 62 ALA HB1 H 1 1.2950 . . 1 . . . A 62 ALA HB1 . 18153 1 387 . 1 1 62 62 ALA HB2 H 1 1.2950 . . 1 . . . A 62 ALA HB1 . 18153 1 388 . 1 1 62 62 ALA HB3 H 1 1.2950 . . 1 . . . A 62 ALA HB1 . 18153 1 389 . 1 1 62 62 ALA CA C 13 54.0560 . . 1 . . . A 62 ALA CA . 18153 1 390 . 1 1 62 62 ALA CB C 13 19.9660 . . 1 . . . A 62 ALA CB . 18153 1 391 . 1 1 62 62 ALA N N 15 118.0370 . . 1 . . . A 62 ALA N . 18153 1 392 . 1 1 63 63 ARG H H 1 7.7530 . . 1 . . . A 63 ARG H . 18153 1 393 . 1 1 63 63 ARG HA H 1 4.4520 . . 1 . . . A 63 ARG HA . 18153 1 394 . 1 1 63 63 ARG HB2 H 1 1.9450 . . 2 . . . A 63 ARG HB2 . 18153 1 395 . 1 1 63 63 ARG HB3 H 1 1.6890 . . 2 . . . A 63 ARG HB3 . 18153 1 396 . 1 1 63 63 ARG HG2 H 1 2.1120 . . 2 . . . A 63 ARG HG2 . 18153 1 397 . 1 1 63 63 ARG HG3 H 1 1.5060 . . 2 . . . A 63 ARG HG3 . 18153 1 398 . 1 1 63 63 ARG HD2 H 1 3.1550 . . 2 . . . A 63 ARG HD2 . 18153 1 399 . 1 1 63 63 ARG CA C 13 57.0050 . . 1 . . . A 63 ARG CA . 18153 1 400 . 1 1 63 63 ARG CB C 13 32.8360 . . 1 . . . A 63 ARG CB . 18153 1 401 . 1 1 63 63 ARG N N 15 122.3540 . . 1 . . . A 63 ARG N . 18153 1 402 . 1 1 64 64 THR H H 1 7.9540 . . 1 . . . A 64 THR H . 18153 1 403 . 1 1 64 64 THR HA H 1 4.6940 . . 1 . . . A 64 THR HA . 18153 1 404 . 1 1 64 64 THR HB H 1 4.3770 . . 1 . . . A 64 THR HB . 18153 1 405 . 1 1 64 64 THR HG21 H 1 1.0110 . . 1 . . . A 64 THR HG21 . 18153 1 406 . 1 1 64 64 THR HG22 H 1 1.0110 . . 1 . . . A 64 THR HG21 . 18153 1 407 . 1 1 64 64 THR HG23 H 1 1.0110 . . 1 . . . A 64 THR HG21 . 18153 1 408 . 1 1 64 64 THR CA C 13 59.8440 . . 1 . . . A 64 THR CA . 18153 1 409 . 1 1 64 64 THR CB C 13 72.1030 . . 1 . . . A 64 THR CB . 18153 1 410 . 1 1 64 64 THR N N 15 108.1720 . . 1 . . . A 64 THR N . 18153 1 411 . 1 1 65 65 ALA H H 1 8.1000 . . 1 . . . A 65 ALA H . 18153 1 412 . 1 1 65 65 ALA HA H 1 4.4880 . . 1 . . . A 65 ALA HA . 18153 1 413 . 1 1 65 65 ALA HB1 H 1 1.4320 . . 1 . . . A 65 ALA HB1 . 18153 1 414 . 1 1 65 65 ALA HB2 H 1 1.4320 . . 1 . . . A 65 ALA HB1 . 18153 1 415 . 1 1 65 65 ALA HB3 H 1 1.4320 . . 1 . . . A 65 ALA HB1 . 18153 1 416 . 1 1 65 65 ALA CA C 13 51.7830 . . 1 . . . A 65 ALA CA . 18153 1 417 . 1 1 65 65 ALA CB C 13 19.3870 . . 1 . . . A 65 ALA CB . 18153 1 418 . 1 1 65 65 ALA N N 15 122.9700 . . 1 . . . A 65 ALA N . 18153 1 419 . 1 1 66 66 LYS H H 1 8.4130 . . 1 . . . A 66 LYS H . 18153 1 420 . 1 1 66 66 LYS HA H 1 2.8550 . . 1 . . . A 66 LYS HA . 18153 1 421 . 1 1 66 66 LYS HB2 H 1 1.4360 . . 2 . . . A 66 LYS HB2 . 18153 1 422 . 1 1 66 66 LYS HG2 H 1 0.8810 . . 2 . . . A 66 LYS HG2 . 18153 1 423 . 1 1 66 66 LYS HG3 H 1 0.4350 . . 2 . . . A 66 LYS HG3 . 18153 1 424 . 1 1 66 66 LYS HE2 H 1 2.7960 . . 2 . . . A 66 LYS HE2 . 18153 1 425 . 1 1 66 66 LYS CA C 13 57.6230 . . 1 . . . A 66 LYS CA . 18153 1 426 . 1 1 66 66 LYS CB C 13 32.0990 . . 1 . . . A 66 LYS CB . 18153 1 427 . 1 1 66 66 LYS N N 15 124.2030 . . 1 . . . A 66 LYS N . 18153 1 428 . 1 1 67 67 ASP H H 1 7.8810 . . 1 . . . A 67 ASP H . 18153 1 429 . 1 1 67 67 ASP HA H 1 4.4780 . . 1 . . . A 67 ASP HA . 18153 1 430 . 1 1 67 67 ASP HB2 H 1 3.0180 . . 2 . . . A 67 ASP HB2 . 18153 1 431 . 1 1 67 67 ASP HB3 H 1 2.6320 . . 2 . . . A 67 ASP HB3 . 18153 1 432 . 1 1 67 67 ASP CA C 13 54.6130 . . 1 . . . A 67 ASP CA . 18153 1 433 . 1 1 67 67 ASP CB C 13 40.4900 . . 1 . . . A 67 ASP CB . 18153 1 434 . 1 1 67 67 ASP N N 15 126.0530 . . 1 . . . A 67 ASP N . 18153 1 435 . 1 1 68 68 ASN H H 1 8.2570 . . 1 . . . A 68 ASN H . 18153 1 436 . 1 1 68 68 ASN HA H 1 4.5880 . . 1 . . . A 68 ASN HA . 18153 1 437 . 1 1 68 68 ASN HB2 H 1 2.8080 . . 2 . . . A 68 ASN HB2 . 18153 1 438 . 1 1 68 68 ASN HB3 H 1 2.7940 . . 2 . . . A 68 ASN HB3 . 18153 1 439 . 1 1 68 68 ASN CA C 13 54.5760 . . 1 . . . A 68 ASN CA . 18153 1 440 . 1 1 68 68 ASN CB C 13 38.7130 . . 1 . . . A 68 ASN CB . 18153 1 441 . 1 1 68 68 ASN N N 15 125.4370 . . 1 . . . A 68 ASN N . 18153 1 442 . 1 1 69 69 ARG H H 1 8.3060 . . 1 . . . A 69 ARG H . 18153 1 443 . 1 1 69 69 ARG HA H 1 4.3460 . . 1 . . . A 69 ARG HA . 18153 1 444 . 1 1 69 69 ARG HB2 H 1 1.9420 . . 2 . . . A 69 ARG HB2 . 18153 1 445 . 1 1 69 69 ARG HG3 H 1 1.6850 . . 2 . . . A 69 ARG HG3 . 18153 1 446 . 1 1 69 69 ARG HD2 H 1 3.1900 . . 2 . . . A 69 ARG HD2 . 18153 1 447 . 1 1 69 69 ARG CA C 13 56.7950 . . 1 . . . A 69 ARG CA . 18153 1 448 . 1 1 69 69 ARG CB C 13 30.5040 . . 1 . . . A 69 ARG CB . 18153 1 449 . 1 1 69 69 ARG N N 15 118.0370 . . 1 . . . A 69 ARG N . 18153 1 450 . 1 1 70 70 ASN H H 1 7.2910 . . 1 . . . A 70 ASN H . 18153 1 451 . 1 1 70 70 ASN HA H 1 4.9260 . . 1 . . . A 70 ASN HA . 18153 1 452 . 1 1 70 70 ASN HB2 H 1 3.0050 . . 2 . . . A 70 ASN HB2 . 18153 1 453 . 1 1 70 70 ASN HB3 H 1 2.5290 . . 2 . . . A 70 ASN HB3 . 18153 1 454 . 1 1 70 70 ASN HD21 H 1 6.9250 . . 2 . . . A 70 ASN HD21 . 18153 1 455 . 1 1 70 70 ASN HD22 H 1 8.0590 . . 2 . . . A 70 ASN HD22 . 18153 1 456 . 1 1 70 70 ASN CA C 13 49.6870 . . 1 . . . A 70 ASN CA . 18153 1 457 . 1 1 70 70 ASN CB C 13 39.8060 . . 1 . . . A 70 ASN CB . 18153 1 458 . 1 1 70 70 ASN N N 15 119.2710 . . 1 . . . A 70 ASN N . 18153 1 459 . 1 1 70 70 ASN ND2 N 15 112.4880 . . 1 . . . A 70 ASN ND2 . 18153 1 460 . 1 1 71 71 PRO HB2 H 1 1.8710 . . 2 . . . A 71 PRO HB2 . 18153 1 461 . 1 1 71 71 PRO HB3 H 1 1.7040 . . 2 . . . A 71 PRO HB3 . 18153 1 462 . 1 1 71 71 PRO HD2 H 1 3.9300 . . 2 . . . A 71 PRO HD2 . 18153 1 463 . 1 1 71 71 PRO HD3 H 1 3.7390 . . 2 . . . A 71 PRO HD3 . 18153 1 464 . 1 1 71 71 PRO CA C 13 64.1600 . . 1 . . . A 71 PRO CA . 18153 1 465 . 1 1 72 72 THR H H 1 7.9290 . . 1 . . . A 72 THR H . 18153 1 466 . 1 1 72 72 THR HA H 1 4.1790 . . 1 . . . A 72 THR HA . 18153 1 467 . 1 1 72 72 THR HB H 1 4.1070 . . 1 . . . A 72 THR HB . 18153 1 468 . 1 1 72 72 THR HG21 H 1 1.2080 . . 1 . . . A 72 THR HG21 . 18153 1 469 . 1 1 72 72 THR HG22 H 1 1.2080 . . 1 . . . A 72 THR HG21 . 18153 1 470 . 1 1 72 72 THR HG23 H 1 1.2080 . . 1 . . . A 72 THR HG21 . 18153 1 471 . 1 1 72 72 THR CA C 13 64.3520 . . 1 . . . A 72 THR CA . 18153 1 472 . 1 1 72 72 THR CB C 13 68.6620 . . 1 . . . A 72 THR CB . 18153 1 473 . 1 1 72 72 THR N N 15 107.5550 . . 1 . . . A 72 THR N . 18153 1 474 . 1 1 73 73 CYS H H 1 8.1370 . . 1 . . . A 73 CYS H . 18153 1 475 . 1 1 73 73 CYS HB2 H 1 3.1340 . . 2 . . . A 73 CYS HB2 . 18153 1 476 . 1 1 73 73 CYS HB3 H 1 2.7780 . . 2 . . . A 73 CYS HB3 . 18153 1 477 . 1 1 73 73 CYS CA C 13 54.9730 . . 1 . . . A 73 CYS CA . 18153 1 478 . 1 1 73 73 CYS CB C 13 40.4860 . . 1 . . . A 73 CYS CB . 18153 1 479 . 1 1 73 73 CYS N N 15 117.4210 . . 1 . . . A 73 CYS N . 18153 1 480 . 1 1 74 74 TRP H H 1 7.3110 . . 1 . . . A 74 TRP H . 18153 1 481 . 1 1 74 74 TRP HA H 1 4.6630 . . 1 . . . A 74 TRP HA . 18153 1 482 . 1 1 74 74 TRP HB2 H 1 3.3910 . . 2 . . . A 74 TRP HB2 . 18153 1 483 . 1 1 74 74 TRP HB3 H 1 3.2270 . . 2 . . . A 74 TRP HB3 . 18153 1 484 . 1 1 74 74 TRP HD1 H 1 7.1250 . . 1 . . . A 74 TRP HD1 . 18153 1 485 . 1 1 74 74 TRP HE1 H 1 9.8970 . . 1 . . . A 74 TRP HE1 . 18153 1 486 . 1 1 74 74 TRP HZ2 H 1 7.3230 . . 1 . . . A 74 TRP HZ2 . 18153 1 487 . 1 1 74 74 TRP CA C 13 56.9110 . . 1 . . . A 74 TRP CA . 18153 1 488 . 1 1 74 74 TRP CB C 13 29.5040 . . 1 . . . A 74 TRP CB . 18153 1 489 . 1 1 74 74 TRP N N 15 121.1200 . . 1 . . . A 74 TRP N . 18153 1 490 . 1 1 74 74 TRP NE1 N 15 130.9860 . . 1 . . . A 74 TRP NE1 . 18153 1 491 . 1 1 75 75 ALA H H 1 7.9000 . . 1 . . . A 75 ALA H . 18153 1 492 . 1 1 75 75 ALA HA H 1 4.1580 . . 1 . . . A 75 ALA HA . 18153 1 493 . 1 1 75 75 ALA HB1 H 1 1.2870 . . 1 . . . A 75 ALA HB1 . 18153 1 494 . 1 1 75 75 ALA HB2 H 1 1.2870 . . 1 . . . A 75 ALA HB1 . 18153 1 495 . 1 1 75 75 ALA HB3 H 1 1.2870 . . 1 . . . A 75 ALA HB1 . 18153 1 496 . 1 1 75 75 ALA CA C 13 53.9370 . . 1 . . . A 75 ALA CA . 18153 1 497 . 1 1 75 75 ALA CB C 13 20.2340 . . 1 . . . A 75 ALA CB . 18153 1 498 . 1 1 75 75 ALA N N 15 131.7710 . . 1 . . . A 75 ALA N . 18153 1 stop_ save_