data_18043 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18043 _Entry.Title ; The Insect Defensin Lucifensin from Lucilia sericata ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-11-07 _Entry.Accession_date 2011-11-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Mads Nygaard . K.E. . 18043 2 Anders Andersen . S. . 18043 3 Hans-Henrik Kristensen . . . 18043 4 Karen Krogfelt . A. . 18043 5 Peter Fojan . . . 18043 6 Reinhard Wimmer . . . 18043 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' . 18043 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 18043 'insect defensin' . 18043 lucifensin . 18043 'Lucilia sericata' . 18043 'maggot debridement therapy' . 18043 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18043 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 92 18043 '1H chemical shifts' 238 18043 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2012-03-13 2011-11-07 update author 'update entry citation' 18043 1 . . 2012-03-07 2011-11-07 original author 'original release' 18043 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LLD 'BMRB Entry Tracking System' 18043 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18043 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22322867 _Citation.Full_citation . _Citation.Title 'The insect defensin lucifensin from Lucilia sericata' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 52 _Citation.Journal_issue 3 _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 277 _Citation.Page_last 282 _Citation.Year 2012 _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 Mads Nygaard . K.E. . 18043 1 2 Anders Andersen . S. . 18043 1 3 Hans-Henrik Kristensen . . . 18043 1 4 Karen Krogfelt . A. . 18043 1 5 Peter Fojan . . . 18043 1 6 Reinhard Wimmer . . . 18043 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18043 _Assembly.ID 1 _Assembly.Name 'Insect Defensin Lucifensin from Lucilia sericata' _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 lucifensin 1 $lucifensin A . yes native no no . . . 18043 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 3 3 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . 18043 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 18043 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . 18043 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lucifensin _Entity.Sf_category entity _Entity.Sf_framecode lucifensin _Entity.Entry_ID 18043 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name lucifensin _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 ; ATCDLLSGTGVKHSACAAHC LLRGNRGGYCNGRAICVCRN ; _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 40 _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 4129.809 _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 2LLD . "The Insect Defensin Lucifensin From Lucilia Sericata" . . . . . 100.00 40 100.00 100.00 5.28e-18 . . . . 18043 1 2 no GB ADI87383 . "lucifensin [Lucilia sericata]" . . . . . 100.00 92 100.00 100.00 6.29e-19 . . . . 18043 1 3 no GB KNC22294 . "hypothetical protein FF38_07306 [Lucilia cuprina]" . . . . . 100.00 99 97.50 100.00 1.51e-18 . . . . 18043 1 4 no SP B3EWY5 . "RecName: Full=Lucifensin; AltName: Full=Lucifensin II [Lucilia cuprina]" . . . . . 100.00 40 97.50 100.00 7.95e-18 . . . . 18043 1 5 no SP P86471 . "RecName: Full=Lucifensin [Lucilia sericata]" . . . . . 100.00 40 100.00 100.00 5.28e-18 . . . . 18043 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 1 ALA . 18043 1 2 2 THR . 18043 1 3 3 CYS . 18043 1 4 4 ASP . 18043 1 5 5 LEU . 18043 1 6 6 LEU . 18043 1 7 7 SER . 18043 1 8 8 GLY . 18043 1 9 9 THR . 18043 1 10 10 GLY . 18043 1 11 11 VAL . 18043 1 12 12 LYS . 18043 1 13 13 HIS . 18043 1 14 14 SER . 18043 1 15 15 ALA . 18043 1 16 16 CYS . 18043 1 17 17 ALA . 18043 1 18 18 ALA . 18043 1 19 19 HIS . 18043 1 20 20 CYS . 18043 1 21 21 LEU . 18043 1 22 22 LEU . 18043 1 23 23 ARG . 18043 1 24 24 GLY . 18043 1 25 25 ASN . 18043 1 26 26 ARG . 18043 1 27 27 GLY . 18043 1 28 28 GLY . 18043 1 29 29 TYR . 18043 1 30 30 CYS . 18043 1 31 31 ASN . 18043 1 32 32 GLY . 18043 1 33 33 ARG . 18043 1 34 34 ALA . 18043 1 35 35 ILE . 18043 1 36 36 CYS . 18043 1 37 37 VAL . 18043 1 38 38 CYS . 18043 1 39 39 ARG . 18043 1 40 40 ASN . 18043 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 18043 1 . THR 2 2 18043 1 . CYS 3 3 18043 1 . ASP 4 4 18043 1 . LEU 5 5 18043 1 . LEU 6 6 18043 1 . SER 7 7 18043 1 . GLY 8 8 18043 1 . THR 9 9 18043 1 . GLY 10 10 18043 1 . VAL 11 11 18043 1 . LYS 12 12 18043 1 . HIS 13 13 18043 1 . SER 14 14 18043 1 . ALA 15 15 18043 1 . CYS 16 16 18043 1 . ALA 17 17 18043 1 . ALA 18 18 18043 1 . HIS 19 19 18043 1 . CYS 20 20 18043 1 . LEU 21 21 18043 1 . LEU 22 22 18043 1 . ARG 23 23 18043 1 . GLY 24 24 18043 1 . ASN 25 25 18043 1 . ARG 26 26 18043 1 . GLY 27 27 18043 1 . GLY 28 28 18043 1 . TYR 29 29 18043 1 . CYS 30 30 18043 1 . ASN 31 31 18043 1 . GLY 32 32 18043 1 . ARG 33 33 18043 1 . ALA 34 34 18043 1 . ILE 35 35 18043 1 . CYS 36 36 18043 1 . VAL 37 37 18043 1 . CYS 38 38 18043 1 . ARG 39 39 18043 1 . ASN 40 40 18043 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 18043 _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 $lucifensin . 13632 organism . 'Lucilia sericata' 'Sheep blowfly' . . Eukaryota Metazoa Lucilia sericata . . . . . . . . . . . . . . . . . . . . . 18043 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 18043 _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 $lucifensin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pET32a(+) . . . . . . 18043 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_lucifensin_pH5 _Sample.Sf_category sample _Sample.Sf_framecode lucifensin_pH5 _Sample.Entry_ID 18043 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2mM lucifensin in 10 mM K2HPO4 adjusted with 0.1 M NaOH to pH 5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 lucifensin 'natural abundance' . . 1 $lucifensin . . 2 . . mM . . . . 18043 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 18043 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18043 1 4 TSP 'natural abundance' . . . . . . 15 . . uM . . . . 18043 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18043 1 stop_ save_ ####################### # Sample conditions # ####################### save_pH5_25dg _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH5_25dg _Sample_condition_list.Entry_ID 18043 _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 5.0 . pH 18043 1 pressure 1 . atm 18043 1 temperature 298.15 . K 18043 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18043 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18043 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18043 1 processing 18043 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18043 _Software.ID 2 _Software.Name CARA _Software.Version 1.8.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18043 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18043 2 'data analysis' 18043 2 'peak picking' 18043 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18043 _Software.ID 3 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18043 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18043 3 'structure solution' 18043 3 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 18043 _Software.ID 4 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18043 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18043 4 stop_ save_ save_YASARA _Software.Sf_category software _Software.Sf_framecode YASARA _Software.Entry_ID 18043 _Software.ID 5 _Software.Name YASARA _Software.Version 11.5.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Elmar Krieger' . . 18043 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18043 5 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 18043 _Software.ID 6 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 18043 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 18043 6 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 18043 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18043 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'TXI RT-probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 18043 _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 . 800 'TCI cryoprobe' . . 18043 1 2 spectrometer_2 Bruker DRX . 600 'TXI RT-probe' . . 18043 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 18043 _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 $lucifensin_pH5 isotropic . . 1 $pH5_25dg . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18043 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $lucifensin_pH5 isotropic . . 1 $pH5_25dg . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18043 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $lucifensin_pH5 isotropic . . 1 $pH5_25dg . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18043 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $lucifensin_pH5 isotropic . . 1 $pH5_25dg . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18043 1 5 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $lucifensin_pH5 isotropic . . 1 $pH5_25dg . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18043 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 18043 _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 TSP 'methyl protons' . . . . ppm 0.0 internal indirect 0.25144954 . . . . . . . . . 18043 1 H 1 TSP 'methyl protons' . . . . ppm 0.0 internal direct 1.00000000 . . . . . . . . . 18043 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 18043 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $pH5_25dg _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-1H TOCSY' . . . 18043 1 2 '2D 1H-1H NOESY' . . . 18043 1 3 '2D DQF-COSY' . . . 18043 1 4 '2D 1H-13C HSQC' . . . 18043 1 5 '2D 1H-13C HSQC aromatic' . . . 18043 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.183 0.020 . 1 . . . A 1 ALA HA . 18043 1 2 . 1 1 1 1 ALA HB1 H 1 1.533 0.020 . 1 . . . A 1 ALA HB1 . 18043 1 3 . 1 1 1 1 ALA HB2 H 1 1.533 0.020 . 1 . . . A 1 ALA HB2 . 18043 1 4 . 1 1 1 1 ALA HB3 H 1 1.533 0.020 . 1 . . . A 1 ALA HB3 . 18043 1 5 . 1 1 1 1 ALA CA C 13 51.764 0.3 . 1 . . . A 1 ALA CA . 18043 1 6 . 1 1 1 1 ALA CB C 13 19.266 0.3 . 1 . . . A 1 ALA CB . 18043 1 7 . 1 1 2 2 THR H H 1 8.533 0.020 . 1 . . . A 2 THR H . 18043 1 8 . 1 1 2 2 THR HA H 1 4.818 0.020 . 1 . . . A 2 THR HA . 18043 1 9 . 1 1 2 2 THR HB H 1 4.047 0.020 . 1 . . . A 2 THR HB . 18043 1 10 . 1 1 2 2 THR HG21 H 1 1.095 0.020 . 1 . . . A 2 THR HG21 . 18043 1 11 . 1 1 2 2 THR HG22 H 1 1.095 0.020 . 1 . . . A 2 THR HG22 . 18043 1 12 . 1 1 2 2 THR HG23 H 1 1.095 0.020 . 1 . . . A 2 THR HG23 . 18043 1 13 . 1 1 2 2 THR CB C 13 69.477 0.3 . 1 . . . A 2 THR CB . 18043 1 14 . 1 1 2 2 THR CG2 C 13 22.245 0.3 . 1 . . . A 2 THR CG2 . 18043 1 15 . 1 1 3 3 CYS H H 1 8.336 0.020 . 1 . . . A 3 CYS H . 18043 1 16 . 1 1 3 3 CYS HA H 1 4.770 0.020 . 1 . . . A 3 CYS HA . 18043 1 17 . 1 1 3 3 CYS HB2 H 1 3.052 0.020 . 2 . . . A 3 CYS HB2 . 18043 1 18 . 1 1 3 3 CYS HB3 H 1 2.879 0.020 . 2 . . . A 3 CYS HB3 . 18043 1 19 . 1 1 3 3 CYS CB C 13 41.532 0.3 . 1 . . . A 3 CYS CB . 18043 1 20 . 1 1 4 4 ASP H H 1 8.225 0.020 . 1 . . . A 4 ASP H . 18043 1 21 . 1 1 4 4 ASP HA H 1 4.611 0.020 . 1 . . . A 4 ASP HA . 18043 1 22 . 1 1 4 4 ASP HB2 H 1 2.714 0.020 . 2 . . . A 4 ASP HB2 . 18043 1 23 . 1 1 4 4 ASP HB3 H 1 2.658 0.020 . 2 . . . A 4 ASP HB3 . 18043 1 24 . 1 1 4 4 ASP CA C 13 54.122 0.3 . 1 . . . A 4 ASP CA . 18043 1 25 . 1 1 4 4 ASP CB C 13 41.608 0.3 . 1 . . . A 4 ASP CB . 18043 1 26 . 1 1 5 5 LEU H H 1 8.383 0.020 . 1 . . . A 5 LEU H . 18043 1 27 . 1 1 5 5 LEU HA H 1 4.296 0.020 . 1 . . . A 5 LEU HA . 18043 1 28 . 1 1 5 5 LEU HB2 H 1 1.645 0.020 . 1 . . . A 5 LEU HB2 . 18043 1 29 . 1 1 5 5 LEU HB3 H 1 1.645 0.020 . 1 . . . A 5 LEU HB3 . 18043 1 30 . 1 1 5 5 LEU HG H 1 1.606 0.020 . 1 . . . A 5 LEU HG . 18043 1 31 . 1 1 5 5 LEU HD11 H 1 0.916 0.020 . 2 . . . A 5 LEU HD11 . 18043 1 32 . 1 1 5 5 LEU HD12 H 1 0.916 0.020 . 2 . . . A 5 LEU HD12 . 18043 1 33 . 1 1 5 5 LEU HD13 H 1 0.916 0.020 . 2 . . . A 5 LEU HD13 . 18043 1 34 . 1 1 5 5 LEU HD21 H 1 0.855 0.020 . 2 . . . A 5 LEU HD21 . 18043 1 35 . 1 1 5 5 LEU HD22 H 1 0.855 0.020 . 2 . . . A 5 LEU HD22 . 18043 1 36 . 1 1 5 5 LEU HD23 H 1 0.855 0.020 . 2 . . . A 5 LEU HD23 . 18043 1 37 . 1 1 5 5 LEU CA C 13 55.677 0.3 . 1 . . . A 5 LEU CA . 18043 1 38 . 1 1 5 5 LEU CB C 13 42.052 0.3 . 1 . . . A 5 LEU CB . 18043 1 39 . 1 1 5 5 LEU CG C 13 26.952 0.3 . 1 . . . A 5 LEU CG . 18043 1 40 . 1 1 5 5 LEU CD1 C 13 24.921 0.3 . 1 . . . A 5 LEU CD1 . 18043 1 41 . 1 1 5 5 LEU CD2 C 13 23.345 0.3 . 1 . . . A 5 LEU CD2 . 18043 1 42 . 1 1 6 6 LEU H H 1 8.297 0.020 . 1 . . . A 6 LEU H . 18043 1 43 . 1 1 6 6 LEU HA H 1 4.427 0.020 . 1 . . . A 6 LEU HA . 18043 1 44 . 1 1 6 6 LEU HB2 H 1 1.712 0.020 . 2 . . . A 6 LEU HB2 . 18043 1 45 . 1 1 6 6 LEU HB3 H 1 1.610 0.020 . 2 . . . A 6 LEU HB3 . 18043 1 46 . 1 1 6 6 LEU HD11 H 1 0.917 0.020 . 2 . . . A 6 LEU HD11 . 18043 1 47 . 1 1 6 6 LEU HD12 H 1 0.917 0.020 . 2 . . . A 6 LEU HD12 . 18043 1 48 . 1 1 6 6 LEU HD13 H 1 0.917 0.020 . 2 . . . A 6 LEU HD13 . 18043 1 49 . 1 1 6 6 LEU HD21 H 1 0.856 0.020 . 2 . . . A 6 LEU HD21 . 18043 1 50 . 1 1 6 6 LEU HD22 H 1 0.856 0.020 . 2 . . . A 6 LEU HD22 . 18043 1 51 . 1 1 6 6 LEU HD23 H 1 0.856 0.020 . 2 . . . A 6 LEU HD23 . 18043 1 52 . 1 1 6 6 LEU CA C 13 55.017 0.3 . 1 . . . A 6 LEU CA . 18043 1 53 . 1 1 6 6 LEU CB C 13 42.108 0.3 . 1 . . . A 6 LEU CB . 18043 1 54 . 1 1 7 7 SER H H 1 8.176 0.020 . 1 . . . A 7 SER H . 18043 1 55 . 1 1 7 7 SER HA H 1 4.455 0.020 . 1 . . . A 7 SER HA . 18043 1 56 . 1 1 7 7 SER HB2 H 1 3.914 0.020 . 2 . . . A 7 SER HB2 . 18043 1 57 . 1 1 7 7 SER HB3 H 1 3.884 0.020 . 2 . . . A 7 SER HB3 . 18043 1 58 . 1 1 7 7 SER CA C 13 58.540 0.3 . 1 . . . A 7 SER CA . 18043 1 59 . 1 1 7 7 SER CB C 13 63.927 0.3 . 1 . . . A 7 SER CB . 18043 1 60 . 1 1 8 8 GLY H H 1 8.489 0.020 . 1 . . . A 8 GLY H . 18043 1 61 . 1 1 8 8 GLY HA2 H 1 4.103 0.020 . 2 . . . A 8 GLY HA2 . 18043 1 62 . 1 1 8 8 GLY HA3 H 1 4.053 0.020 . 2 . . . A 8 GLY HA3 . 18043 1 63 . 1 1 8 8 GLY CA C 13 45.425 0.3 . 1 . . . A 8 GLY CA . 18043 1 64 . 1 1 9 9 THR H H 1 8.212 0.020 . 1 . . . A 9 THR H . 18043 1 65 . 1 1 9 9 THR HA H 1 4.362 0.020 . 1 . . . A 9 THR HA . 18043 1 66 . 1 1 9 9 THR HB H 1 4.313 0.020 . 1 . . . A 9 THR HB . 18043 1 67 . 1 1 9 9 THR HG21 H 1 1.234 0.020 . 1 . . . A 9 THR HG21 . 18043 1 68 . 1 1 9 9 THR HG22 H 1 1.234 0.020 . 1 . . . A 9 THR HG22 . 18043 1 69 . 1 1 9 9 THR HG23 H 1 1.234 0.020 . 1 . . . A 9 THR HG23 . 18043 1 70 . 1 1 9 9 THR CA C 13 62.238 0.3 . 1 . . . A 9 THR CA . 18043 1 71 . 1 1 9 9 THR CB C 13 69.659 0.3 . 1 . . . A 9 THR CB . 18043 1 72 . 1 1 9 9 THR CG2 C 13 21.517 0.3 . 1 . . . A 9 THR CG2 . 18043 1 73 . 1 1 10 10 GLY H H 1 8.517 0.020 . 1 . . . A 10 GLY H . 18043 1 74 . 1 1 10 10 GLY HA2 H 1 4.044 0.020 . 2 . . . A 10 GLY HA2 . 18043 1 75 . 1 1 10 10 GLY HA3 H 1 3.985 0.020 . 2 . . . A 10 GLY HA3 . 18043 1 76 . 1 1 10 10 GLY CA C 13 45.434 0.3 . 1 . . . A 10 GLY CA . 18043 1 77 . 1 1 11 11 VAL H H 1 7.925 0.020 . 1 . . . A 11 VAL H . 18043 1 78 . 1 1 11 11 VAL HA H 1 4.116 0.020 . 1 . . . A 11 VAL HA . 18043 1 79 . 1 1 11 11 VAL HB H 1 2.091 0.020 . 1 . . . A 11 VAL HB . 18043 1 80 . 1 1 11 11 VAL HG11 H 1 0.914 0.020 . 2 . . . A 11 VAL HG11 . 18043 1 81 . 1 1 11 11 VAL HG12 H 1 0.914 0.020 . 2 . . . A 11 VAL HG12 . 18043 1 82 . 1 1 11 11 VAL HG13 H 1 0.914 0.020 . 2 . . . A 11 VAL HG13 . 18043 1 83 . 1 1 11 11 VAL HG21 H 1 0.885 0.020 . 2 . . . A 11 VAL HG21 . 18043 1 84 . 1 1 11 11 VAL HG22 H 1 0.885 0.020 . 2 . . . A 11 VAL HG22 . 18043 1 85 . 1 1 11 11 VAL HG23 H 1 0.885 0.020 . 2 . . . A 11 VAL HG23 . 18043 1 86 . 1 1 11 11 VAL CA C 13 62.530 0.3 . 1 . . . A 11 VAL CA . 18043 1 87 . 1 1 11 11 VAL CB C 13 32.478 0.3 . 1 . . . A 11 VAL CB . 18043 1 88 . 1 1 11 11 VAL CG1 C 13 20.514 0.3 . 1 . . . A 11 VAL CG1 . 18043 1 89 . 1 1 11 11 VAL CG2 C 13 21.082 0.3 . 1 . . . A 11 VAL CG2 . 18043 1 90 . 1 1 12 12 LYS H H 1 8.354 0.020 . 1 . . . A 12 LYS H . 18043 1 91 . 1 1 12 12 LYS HA H 1 4.269 0.020 . 1 . . . A 12 LYS HA . 18043 1 92 . 1 1 12 12 LYS HB2 H 1 1.753 0.020 . 1 . . . A 12 LYS HB2 . 18043 1 93 . 1 1 12 12 LYS HB3 H 1 1.753 0.020 . 1 . . . A 12 LYS HB3 . 18043 1 94 . 1 1 12 12 LYS HG2 H 1 1.392 0.020 . 2 . . . A 12 LYS HG2 . 18043 1 95 . 1 1 12 12 LYS HG3 H 1 1.304 0.020 . 2 . . . A 12 LYS HG3 . 18043 1 96 . 1 1 12 12 LYS HD2 H 1 1.657 0.020 . 1 . . . A 12 LYS HD2 . 18043 1 97 . 1 1 12 12 LYS HD3 H 1 1.657 0.020 . 1 . . . A 12 LYS HD3 . 18043 1 98 . 1 1 12 12 LYS HE2 H 1 2.972 0.020 . 1 . . . A 12 LYS HE2 . 18043 1 99 . 1 1 12 12 LYS HE3 H 1 2.972 0.020 . 1 . . . A 12 LYS HE3 . 18043 1 100 . 1 1 12 12 LYS CA C 13 56.799 0.3 . 1 . . . A 12 LYS CA . 18043 1 101 . 1 1 12 12 LYS CB C 13 32.843 0.3 . 1 . . . A 12 LYS CB . 18043 1 102 . 1 1 12 12 LYS CG C 13 24.763 0.3 . 1 . . . A 12 LYS CG . 18043 1 103 . 1 1 12 12 LYS CD C 13 28.994 0.3 . 1 . . . A 12 LYS CD . 18043 1 104 . 1 1 12 12 LYS CE C 13 42.107 0.3 . 1 . . . A 12 LYS CE . 18043 1 105 . 1 1 13 13 HIS H H 1 8.412 0.020 . 1 . . . A 13 HIS H . 18043 1 106 . 1 1 13 13 HIS HA H 1 4.781 0.020 . 1 . . . A 13 HIS HA . 18043 1 107 . 1 1 13 13 HIS HB2 H 1 3.362 0.020 . 2 . . . A 13 HIS HB2 . 18043 1 108 . 1 1 13 13 HIS HB3 H 1 3.177 0.020 . 2 . . . A 13 HIS HB3 . 18043 1 109 . 1 1 13 13 HIS HD2 H 1 7.268 0.020 . 1 . . . A 13 HIS HD2 . 18043 1 110 . 1 1 13 13 HIS HE1 H 1 8.457 0.020 . 1 . . . A 13 HIS HE1 . 18043 1 111 . 1 1 13 13 HIS CB C 13 30.453 0.3 . 1 . . . A 13 HIS CB . 18043 1 112 . 1 1 14 14 SER H H 1 8.260 0.020 . 1 . . . A 14 SER H . 18043 1 113 . 1 1 14 14 SER HA H 1 4.444 0.020 . 1 . . . A 14 SER HA . 18043 1 114 . 1 1 14 14 SER HB2 H 1 4.073 0.020 . 2 . . . A 14 SER HB2 . 18043 1 115 . 1 1 14 14 SER HB3 H 1 3.974 0.020 . 2 . . . A 14 SER HB3 . 18043 1 116 . 1 1 14 14 SER CA C 13 59.475 0.3 . 1 . . . A 14 SER CA . 18043 1 117 . 1 1 14 14 SER CB C 13 63.530 0.3 . 1 . . . A 14 SER CB . 18043 1 118 . 1 1 15 15 ALA H H 1 8.648 0.020 . 1 . . . A 15 ALA H . 18043 1 119 . 1 1 15 15 ALA HA H 1 4.354 0.020 . 1 . . . A 15 ALA HA . 18043 1 120 . 1 1 15 15 ALA HB1 H 1 1.539 0.020 . 1 . . . A 15 ALA HB1 . 18043 1 121 . 1 1 15 15 ALA HB2 H 1 1.539 0.020 . 1 . . . A 15 ALA HB2 . 18043 1 122 . 1 1 15 15 ALA HB3 H 1 1.539 0.020 . 1 . . . A 15 ALA HB3 . 18043 1 123 . 1 1 15 15 ALA CA C 13 54.484 0.3 . 1 . . . A 15 ALA CA . 18043 1 124 . 1 1 15 15 ALA CB C 13 18.247 0.3 . 1 . . . A 15 ALA CB . 18043 1 125 . 1 1 16 16 CYS H H 1 8.496 0.020 . 1 . . . A 16 CYS H . 18043 1 126 . 1 1 16 16 CYS HA H 1 4.501 0.020 . 1 . . . A 16 CYS HA . 18043 1 127 . 1 1 16 16 CYS HB2 H 1 3.113 0.020 . 2 . . . A 16 CYS HB2 . 18043 1 128 . 1 1 16 16 CYS HB3 H 1 2.572 0.020 . 2 . . . A 16 CYS HB3 . 18043 1 129 . 1 1 16 16 CYS CA C 13 57.117 0.3 . 1 . . . A 16 CYS CA . 18043 1 130 . 1 1 16 16 CYS CB C 13 35.801 0.3 . 1 . . . A 16 CYS CB . 18043 1 131 . 1 1 17 17 ALA H H 1 8.445 0.020 . 1 . . . A 17 ALA H . 18043 1 132 . 1 1 17 17 ALA HA H 1 3.665 0.020 . 1 . . . A 17 ALA HA . 18043 1 133 . 1 1 17 17 ALA HB1 H 1 1.545 0.020 . 1 . . . A 17 ALA HB1 . 18043 1 134 . 1 1 17 17 ALA HB2 H 1 1.545 0.020 . 1 . . . A 17 ALA HB2 . 18043 1 135 . 1 1 17 17 ALA HB3 H 1 1.545 0.020 . 1 . . . A 17 ALA HB3 . 18043 1 136 . 1 1 17 17 ALA CA C 13 56.211 0.3 . 1 . . . A 17 ALA CA . 18043 1 137 . 1 1 17 17 ALA CB C 13 17.760 0.3 . 1 . . . A 17 ALA CB . 18043 1 138 . 1 1 18 18 ALA H H 1 8.037 0.020 . 1 . . . A 18 ALA H . 18043 1 139 . 1 1 18 18 ALA HA H 1 4.082 0.020 . 1 . . . A 18 ALA HA . 18043 1 140 . 1 1 18 18 ALA HB1 H 1 1.503 0.020 . 1 . . . A 18 ALA HB1 . 18043 1 141 . 1 1 18 18 ALA HB2 H 1 1.503 0.020 . 1 . . . A 18 ALA HB2 . 18043 1 142 . 1 1 18 18 ALA HB3 H 1 1.503 0.020 . 1 . . . A 18 ALA HB3 . 18043 1 143 . 1 1 18 18 ALA CA C 13 55.222 0.3 . 1 . . . A 18 ALA CA . 18043 1 144 . 1 1 18 18 ALA CB C 13 18.143 0.3 . 1 . . . A 18 ALA CB . 18043 1 145 . 1 1 19 19 HIS H H 1 8.124 0.020 . 1 . . . A 19 HIS H . 18043 1 146 . 1 1 19 19 HIS HA H 1 4.352 0.020 . 1 . . . A 19 HIS HA . 18043 1 147 . 1 1 19 19 HIS HB2 H 1 3.584 0.020 . 2 . . . A 19 HIS HB2 . 18043 1 148 . 1 1 19 19 HIS HB3 H 1 3.316 0.020 . 2 . . . A 19 HIS HB3 . 18043 1 149 . 1 1 19 19 HIS HD2 H 1 7.089 0.020 . 1 . . . A 19 HIS HD2 . 18043 1 150 . 1 1 19 19 HIS HE1 H 1 8.400 0.020 . 1 . . . A 19 HIS HE1 . 18043 1 151 . 1 1 19 19 HIS CA C 13 58.878 0.3 . 1 . . . A 19 HIS CA . 18043 1 152 . 1 1 19 19 HIS CB C 13 28.542 0.3 . 1 . . . A 19 HIS CB . 18043 1 153 . 1 1 21 21 LEU H H 1 8.597 0.020 . 1 . . . A 21 LEU H . 18043 1 154 . 1 1 21 21 LEU HA H 1 4.442 0.020 . 1 . . . A 21 LEU HA . 18043 1 155 . 1 1 21 21 LEU HB2 H 1 1.812 0.020 . 2 . . . A 21 LEU HB2 . 18043 1 156 . 1 1 21 21 LEU HB3 H 1 1.644 0.020 . 2 . . . A 21 LEU HB3 . 18043 1 157 . 1 1 21 21 LEU HG H 1 1.609 0.020 . 1 . . . A 21 LEU HG . 18043 1 158 . 1 1 21 21 LEU HD11 H 1 0.909 0.020 . 2 . . . A 21 LEU HD11 . 18043 1 159 . 1 1 21 21 LEU HD12 H 1 0.909 0.020 . 2 . . . A 21 LEU HD12 . 18043 1 160 . 1 1 21 21 LEU HD13 H 1 0.909 0.020 . 2 . . . A 21 LEU HD13 . 18043 1 161 . 1 1 21 21 LEU HD21 H 1 0.866 0.020 . 2 . . . A 21 LEU HD21 . 18043 1 162 . 1 1 21 21 LEU HD22 H 1 0.866 0.020 . 2 . . . A 21 LEU HD22 . 18043 1 163 . 1 1 21 21 LEU HD23 H 1 0.866 0.020 . 2 . . . A 21 LEU HD23 . 18043 1 164 . 1 1 21 21 LEU CA C 13 57.822 0.3 . 1 . . . A 21 LEU CA . 18043 1 165 . 1 1 21 21 LEU CB C 13 41.937 0.3 . 1 . . . A 21 LEU CB . 18043 1 166 . 1 1 21 21 LEU CG C 13 26.953 0.3 . 1 . . . A 21 LEU CG . 18043 1 167 . 1 1 21 21 LEU CD1 C 13 23.634 0.3 . 1 . . . A 21 LEU CD1 . 18043 1 168 . 1 1 21 21 LEU CD2 C 13 24.677 0.3 . 1 . . . A 21 LEU CD2 . 18043 1 169 . 1 1 22 22 LEU H H 1 7.717 0.020 . 1 . . . A 22 LEU H . 18043 1 170 . 1 1 22 22 LEU HA H 1 4.179 0.020 . 1 . . . A 22 LEU HA . 18043 1 171 . 1 1 22 22 LEU HB2 H 1 1.842 0.020 . 2 . . . A 22 LEU HB2 . 18043 1 172 . 1 1 22 22 LEU HB3 H 1 1.663 0.020 . 2 . . . A 22 LEU HB3 . 18043 1 173 . 1 1 22 22 LEU HG H 1 1.782 0.020 . 1 . . . A 22 LEU HG . 18043 1 174 . 1 1 22 22 LEU HD11 H 1 0.945 0.020 . 2 . . . A 22 LEU HD11 . 18043 1 175 . 1 1 22 22 LEU HD12 H 1 0.945 0.020 . 2 . . . A 22 LEU HD12 . 18043 1 176 . 1 1 22 22 LEU HD13 H 1 0.945 0.020 . 2 . . . A 22 LEU HD13 . 18043 1 177 . 1 1 22 22 LEU HD21 H 1 0.913 0.020 . 2 . . . A 22 LEU HD21 . 18043 1 178 . 1 1 22 22 LEU HD22 H 1 0.913 0.020 . 2 . . . A 22 LEU HD22 . 18043 1 179 . 1 1 22 22 LEU HD23 H 1 0.913 0.020 . 2 . . . A 22 LEU HD23 . 18043 1 180 . 1 1 22 22 LEU CA C 13 57.281 0.3 . 1 . . . A 22 LEU CA . 18043 1 181 . 1 1 22 22 LEU CB C 13 41.854 0.3 . 1 . . . A 22 LEU CB . 18043 1 182 . 1 1 22 22 LEU CG C 13 26.850 0.3 . 1 . . . A 22 LEU CG . 18043 1 183 . 1 1 22 22 LEU CD1 C 13 24.843 0.3 . 1 . . . A 22 LEU CD1 . 18043 1 184 . 1 1 23 23 ARG HA H 1 4.385 0.020 . 1 . . . A 23 ARG HA . 18043 1 185 . 1 1 23 23 ARG HB2 H 1 2.123 0.020 . 2 . . . A 23 ARG HB2 . 18043 1 186 . 1 1 23 23 ARG HB3 H 1 1.729 0.020 . 2 . . . A 23 ARG HB3 . 18043 1 187 . 1 1 23 23 ARG HG2 H 1 1.580 0.020 . 1 . . . A 23 ARG HG2 . 18043 1 188 . 1 1 23 23 ARG HG3 H 1 1.580 0.020 . 1 . . . A 23 ARG HG3 . 18043 1 189 . 1 1 23 23 ARG HD2 H 1 3.066 0.020 . 1 . . . A 23 ARG HD2 . 18043 1 190 . 1 1 23 23 ARG HD3 H 1 3.066 0.020 . 1 . . . A 23 ARG HD3 . 18043 1 191 . 1 1 23 23 ARG HE H 1 7.247 0.020 . 1 . . . A 23 ARG HE . 18043 1 192 . 1 1 23 23 ARG CA C 13 55.301 0.3 . 1 . . . A 23 ARG CA . 18043 1 193 . 1 1 23 23 ARG CB C 13 30.184 0.3 . 1 . . . A 23 ARG CB . 18043 1 194 . 1 1 23 23 ARG CG C 13 26.898 0.3 . 1 . . . A 23 ARG CG . 18043 1 195 . 1 1 23 23 ARG CD C 13 43.059 0.3 . 1 . . . A 23 ARG CD . 18043 1 196 . 1 1 24 24 GLY H H 1 7.865 0.020 . 1 . . . A 24 GLY H . 18043 1 197 . 1 1 24 24 GLY HA2 H 1 4.243 0.020 . 2 . . . A 24 GLY HA2 . 18043 1 198 . 1 1 24 24 GLY HA3 H 1 3.829 0.020 . 2 . . . A 24 GLY HA3 . 18043 1 199 . 1 1 24 24 GLY CA C 13 45.456 0.3 . 1 . . . A 24 GLY CA . 18043 1 200 . 1 1 25 25 ASN H H 1 7.874 0.020 . 1 . . . A 25 ASN H . 18043 1 201 . 1 1 25 25 ASN HA H 1 5.202 0.020 . 1 . . . A 25 ASN HA . 18043 1 202 . 1 1 25 25 ASN HB2 H 1 3.167 0.020 . 2 . . . A 25 ASN HB2 . 18043 1 203 . 1 1 25 25 ASN HB3 H 1 2.321 0.020 . 2 . . . A 25 ASN HB3 . 18043 1 204 . 1 1 25 25 ASN CA C 13 52.809 0.3 . 1 . . . A 25 ASN CA . 18043 1 205 . 1 1 25 25 ASN CB C 13 40.436 0.3 . 1 . . . A 25 ASN CB . 18043 1 206 . 1 1 26 26 ARG H H 1 8.356 0.020 . 1 . . . A 26 ARG H . 18043 1 207 . 1 1 26 26 ARG HA H 1 4.337 0.020 . 1 . . . A 26 ARG HA . 18043 1 208 . 1 1 26 26 ARG HB2 H 1 1.929 0.020 . 2 . . . A 26 ARG HB2 . 18043 1 209 . 1 1 26 26 ARG HB3 H 1 1.757 0.020 . 2 . . . A 26 ARG HB3 . 18043 1 210 . 1 1 26 26 ARG HG2 H 1 1.803 0.020 . 2 . . . A 26 ARG HG2 . 18043 1 211 . 1 1 26 26 ARG HG3 H 1 1.682 0.020 . 2 . . . A 26 ARG HG3 . 18043 1 212 . 1 1 26 26 ARG HD2 H 1 3.217 0.020 . 1 . . . A 26 ARG HD2 . 18043 1 213 . 1 1 26 26 ARG HD3 H 1 3.217 0.020 . 1 . . . A 26 ARG HD3 . 18043 1 214 . 1 1 26 26 ARG HE H 1 7.368 0.020 . 1 . . . A 26 ARG HE . 18043 1 215 . 1 1 26 26 ARG CA C 13 57.017 0.3 . 1 . . . A 26 ARG CA . 18043 1 216 . 1 1 26 26 ARG CB C 13 30.999 0.3 . 1 . . . A 26 ARG CB . 18043 1 217 . 1 1 26 26 ARG CG C 13 27.608 0.3 . 1 . . . A 26 ARG CG . 18043 1 218 . 1 1 26 26 ARG CD C 13 43.273 0.3 . 1 . . . A 26 ARG CD . 18043 1 219 . 1 1 27 27 GLY H H 1 7.764 0.020 . 1 . . . A 27 GLY H . 18043 1 220 . 1 1 27 27 GLY HA2 H 1 4.182 0.020 . 2 . . . A 27 GLY HA2 . 18043 1 221 . 1 1 27 27 GLY HA3 H 1 3.930 0.020 . 2 . . . A 27 GLY HA3 . 18043 1 222 . 1 1 27 27 GLY CA C 13 44.832 0.3 . 1 . . . A 27 GLY CA . 18043 1 223 . 1 1 28 28 GLY H H 1 8.290 0.020 . 1 . . . A 28 GLY H . 18043 1 224 . 1 1 28 28 GLY HA2 H 1 4.770 0.020 . 2 . . . A 28 GLY HA2 . 18043 1 225 . 1 1 28 28 GLY HA3 H 1 4.212 0.020 . 2 . . . A 28 GLY HA3 . 18043 1 226 . 1 1 28 28 GLY CA C 13 47.060 0.3 . 1 . . . A 28 GLY CA . 18043 1 227 . 1 1 29 29 TYR H H 1 8.835 0.020 . 1 . . . A 29 TYR H . 18043 1 228 . 1 1 29 29 TYR HA H 1 4.788 0.020 . 1 . . . A 29 TYR HA . 18043 1 229 . 1 1 29 29 TYR HB2 H 1 2.919 0.020 . 2 . . . A 29 TYR HB2 . 18043 1 230 . 1 1 29 29 TYR HB3 H 1 2.806 0.020 . 2 . . . A 29 TYR HB3 . 18043 1 231 . 1 1 29 29 TYR HD1 H 1 6.811 0.020 . 1 . . . A 29 TYR HD1 . 18043 1 232 . 1 1 29 29 TYR HD2 H 1 6.811 0.020 . 1 . . . A 29 TYR HD2 . 18043 1 233 . 1 1 29 29 TYR HE1 H 1 6.665 0.020 . 1 . . . A 29 TYR HE1 . 18043 1 234 . 1 1 29 29 TYR HE2 H 1 6.665 0.020 . 1 . . . A 29 TYR HE2 . 18043 1 235 . 1 1 29 29 TYR CB C 13 40.637 0.3 . 1 . . . A 29 TYR CB . 18043 1 236 . 1 1 30 30 CYS HA H 1 5.108 0.020 . 1 . . . A 30 CYS HA . 18043 1 237 . 1 1 30 30 CYS HB2 H 1 3.026 0.020 . 2 . . . A 30 CYS HB2 . 18043 1 238 . 1 1 30 30 CYS HB3 H 1 2.895 0.020 . 2 . . . A 30 CYS HB3 . 18043 1 239 . 1 1 30 30 CYS CA C 13 55.090 0.3 . 1 . . . A 30 CYS CA . 18043 1 240 . 1 1 30 30 CYS CB C 13 42.702 0.3 . 1 . . . A 30 CYS CB . 18043 1 241 . 1 1 31 31 ASN H H 1 8.859 0.020 . 1 . . . A 31 ASN H . 18043 1 242 . 1 1 31 31 ASN HA H 1 4.920 0.020 . 1 . . . A 31 ASN HA . 18043 1 243 . 1 1 31 31 ASN HB2 H 1 3.653 0.020 . 2 . . . A 31 ASN HB2 . 18043 1 244 . 1 1 31 31 ASN HB3 H 1 2.834 0.020 . 2 . . . A 31 ASN HB3 . 18043 1 245 . 1 1 31 31 ASN HD21 H 1 7.632 0.020 . 1 . . . A 31 ASN HD21 . 18043 1 246 . 1 1 31 31 ASN HD22 H 1 6.553 0.020 . 1 . . . A 31 ASN HD22 . 18043 1 247 . 1 1 31 31 ASN CB C 13 38.657 0.3 . 1 . . . A 31 ASN CB . 18043 1 248 . 1 1 32 32 GLY H H 1 8.638 0.020 . 1 . . . A 32 GLY H . 18043 1 249 . 1 1 32 32 GLY HA2 H 1 4.033 0.020 . 2 . . . A 32 GLY HA2 . 18043 1 250 . 1 1 32 32 GLY HA3 H 1 3.956 0.020 . 2 . . . A 32 GLY HA3 . 18043 1 251 . 1 1 32 32 GLY CA C 13 46.420 0.3 . 1 . . . A 32 GLY CA . 18043 1 252 . 1 1 33 33 ARG H H 1 7.714 0.020 . 1 . . . A 33 ARG H . 18043 1 253 . 1 1 33 33 ARG HA H 1 4.461 0.020 . 1 . . . A 33 ARG HA . 18043 1 254 . 1 1 33 33 ARG HB2 H 1 2.102 0.020 . 2 . . . A 33 ARG HB2 . 18043 1 255 . 1 1 33 33 ARG HB3 H 1 1.652 0.020 . 2 . . . A 33 ARG HB3 . 18043 1 256 . 1 1 33 33 ARG HG2 H 1 1.598 0.020 . 1 . . . A 33 ARG HG2 . 18043 1 257 . 1 1 33 33 ARG HG3 H 1 1.598 0.020 . 1 . . . A 33 ARG HG3 . 18043 1 258 . 1 1 33 33 ARG HD2 H 1 3.197 0.020 . 1 . . . A 33 ARG HD2 . 18043 1 259 . 1 1 33 33 ARG HD3 H 1 3.197 0.020 . 1 . . . A 33 ARG HD3 . 18043 1 260 . 1 1 33 33 ARG HE H 1 7.202 0.020 . 1 . . . A 33 ARG HE . 18043 1 261 . 1 1 33 33 ARG CA C 13 54.995 0.3 . 1 . . . A 33 ARG CA . 18043 1 262 . 1 1 33 33 ARG CB C 13 29.833 0.3 . 1 . . . A 33 ARG CB . 18043 1 263 . 1 1 33 33 ARG CG C 13 26.922 0.3 . 1 . . . A 33 ARG CG . 18043 1 264 . 1 1 33 33 ARG CD C 13 43.239 0.3 . 1 . . . A 33 ARG CD . 18043 1 265 . 1 1 34 34 ALA H H 1 8.306 0.020 . 1 . . . A 34 ALA H . 18043 1 266 . 1 1 34 34 ALA HA H 1 3.809 0.020 . 1 . . . A 34 ALA HA . 18043 1 267 . 1 1 34 34 ALA HB1 H 1 1.412 0.020 . 1 . . . A 34 ALA HB1 . 18043 1 268 . 1 1 34 34 ALA HB2 H 1 1.412 0.020 . 1 . . . A 34 ALA HB2 . 18043 1 269 . 1 1 34 34 ALA HB3 H 1 1.412 0.020 . 1 . . . A 34 ALA HB3 . 18043 1 270 . 1 1 34 34 ALA CA C 13 53.351 0.3 . 1 . . . A 34 ALA CA . 18043 1 271 . 1 1 34 34 ALA CB C 13 16.450 0.3 . 1 . . . A 34 ALA CB . 18043 1 272 . 1 1 35 35 ILE H H 1 7.512 0.020 . 1 . . . A 35 ILE H . 18043 1 273 . 1 1 35 35 ILE HA H 1 4.135 0.020 . 1 . . . A 35 ILE HA . 18043 1 274 . 1 1 35 35 ILE HB H 1 1.678 0.020 . 1 . . . A 35 ILE HB . 18043 1 275 . 1 1 35 35 ILE HG12 H 1 1.381 0.020 . 2 . . . A 35 ILE HG12 . 18043 1 276 . 1 1 35 35 ILE HG13 H 1 1.095 0.020 . 2 . . . A 35 ILE HG13 . 18043 1 277 . 1 1 35 35 ILE HG21 H 1 0.776 0.020 . 1 . . . A 35 ILE HG21 . 18043 1 278 . 1 1 35 35 ILE HG22 H 1 0.776 0.020 . 1 . . . A 35 ILE HG22 . 18043 1 279 . 1 1 35 35 ILE HG23 H 1 0.776 0.020 . 1 . . . A 35 ILE HG23 . 18043 1 280 . 1 1 35 35 ILE HD11 H 1 0.771 0.020 . 1 . . . A 35 ILE HD11 . 18043 1 281 . 1 1 35 35 ILE HD12 H 1 0.771 0.020 . 1 . . . A 35 ILE HD12 . 18043 1 282 . 1 1 35 35 ILE HD13 H 1 0.771 0.020 . 1 . . . A 35 ILE HD13 . 18043 1 283 . 1 1 35 35 ILE CA C 13 59.171 0.3 . 1 . . . A 35 ILE CA . 18043 1 284 . 1 1 35 35 ILE CB C 13 38.867 0.3 . 1 . . . A 35 ILE CB . 18043 1 285 . 1 1 35 35 ILE CG1 C 13 26.998 0.3 . 1 . . . A 35 ILE CG1 . 18043 1 286 . 1 1 35 35 ILE CG2 C 13 17.089 0.3 . 1 . . . A 35 ILE CG2 . 18043 1 287 . 1 1 35 35 ILE CD1 C 13 11.890 0.3 . 1 . . . A 35 ILE CD1 . 18043 1 288 . 1 1 36 36 CYS H H 1 8.476 0.020 . 1 . . . A 36 CYS H . 18043 1 289 . 1 1 36 36 CYS HA H 1 4.694 0.020 . 1 . . . A 36 CYS HA . 18043 1 290 . 1 1 36 36 CYS HB2 H 1 2.888 0.020 . 2 . . . A 36 CYS HB2 . 18043 1 291 . 1 1 36 36 CYS HB3 H 1 2.572 0.020 . 2 . . . A 36 CYS HB3 . 18043 1 292 . 1 1 36 36 CYS CB C 13 35.763 0.3 . 1 . . . A 36 CYS CB . 18043 1 293 . 1 1 37 37 VAL H H 1 9.182 0.020 . 1 . . . A 37 VAL H . 18043 1 294 . 1 1 37 37 VAL HA H 1 3.984 0.020 . 1 . . . A 37 VAL HA . 18043 1 295 . 1 1 37 37 VAL HB H 1 1.374 0.020 . 1 . . . A 37 VAL HB . 18043 1 296 . 1 1 37 37 VAL HG11 H 1 0.856 0.020 . 2 . . . A 37 VAL HG11 . 18043 1 297 . 1 1 37 37 VAL HG12 H 1 0.856 0.020 . 2 . . . A 37 VAL HG12 . 18043 1 298 . 1 1 37 37 VAL HG13 H 1 0.856 0.020 . 2 . . . A 37 VAL HG13 . 18043 1 299 . 1 1 37 37 VAL HG21 H 1 0.757 0.020 . 2 . . . A 37 VAL HG21 . 18043 1 300 . 1 1 37 37 VAL HG22 H 1 0.757 0.020 . 2 . . . A 37 VAL HG22 . 18043 1 301 . 1 1 37 37 VAL HG23 H 1 0.757 0.020 . 2 . . . A 37 VAL HG23 . 18043 1 302 . 1 1 37 37 VAL CA C 13 61.534 0.3 . 1 . . . A 37 VAL CA . 18043 1 303 . 1 1 37 37 VAL CG1 C 13 21.137 0.3 . 1 . . . A 37 VAL CG1 . 18043 1 304 . 1 1 37 37 VAL CG2 C 13 20.858 0.3 . 1 . . . A 37 VAL CG2 . 18043 1 305 . 1 1 38 38 CYS H H 1 8.620 0.020 . 1 . . . A 38 CYS H . 18043 1 306 . 1 1 38 38 CYS HA H 1 5.440 0.020 . 1 . . . A 38 CYS HA . 18043 1 307 . 1 1 38 38 CYS HB2 H 1 2.989 0.020 . 2 . . . A 38 CYS HB2 . 18043 1 308 . 1 1 38 38 CYS HB3 H 1 2.663 0.020 . 2 . . . A 38 CYS HB3 . 18043 1 309 . 1 1 38 38 CYS CA C 13 52.075 0.3 . 1 . . . A 38 CYS CA . 18043 1 310 . 1 1 38 38 CYS CB C 13 36.430 0.3 . 1 . . . A 38 CYS CB . 18043 1 311 . 1 1 39 39 ARG H H 1 8.525 0.020 . 1 . . . A 39 ARG H . 18043 1 312 . 1 1 39 39 ARG HA H 1 4.620 0.020 . 1 . . . A 39 ARG HA . 18043 1 313 . 1 1 39 39 ARG HB2 H 1 1.867 0.020 . 2 . . . A 39 ARG HB2 . 18043 1 314 . 1 1 39 39 ARG HB3 H 1 1.663 0.020 . 2 . . . A 39 ARG HB3 . 18043 1 315 . 1 1 39 39 ARG HG2 H 1 1.593 0.020 . 1 . . . A 39 ARG HG2 . 18043 1 316 . 1 1 39 39 ARG HG3 H 1 1.593 0.020 . 1 . . . A 39 ARG HG3 . 18043 1 317 . 1 1 39 39 ARG HD2 H 1 3.184 0.020 . 1 . . . A 39 ARG HD2 . 18043 1 318 . 1 1 39 39 ARG HD3 H 1 3.184 0.020 . 1 . . . A 39 ARG HD3 . 18043 1 319 . 1 1 39 39 ARG HE H 1 7.286 0.020 . 1 . . . A 39 ARG HE . 18043 1 320 . 1 1 39 39 ARG CB C 13 32.575 0.3 . 1 . . . A 39 ARG CB . 18043 1 321 . 1 1 39 39 ARG CG C 13 26.912 0.3 . 1 . . . A 39 ARG CG . 18043 1 322 . 1 1 39 39 ARG CD C 13 43.286 0.3 . 1 . . . A 39 ARG CD . 18043 1 323 . 1 1 40 40 ASN H H 1 8.405 0.020 . 1 . . . A 40 ASN H . 18043 1 324 . 1 1 40 40 ASN HA H 1 4.620 0.020 . 1 . . . A 40 ASN HA . 18043 1 325 . 1 1 40 40 ASN HB2 H 1 2.841 0.020 . 2 . . . A 40 ASN HB2 . 18043 1 326 . 1 1 40 40 ASN HB3 H 1 2.656 0.020 . 2 . . . A 40 ASN HB3 . 18043 1 327 . 1 1 40 40 ASN HD21 H 1 7.567 0.020 . 1 . . . A 40 ASN HD21 . 18043 1 328 . 1 1 40 40 ASN HD22 H 1 7.018 0.020 . 1 . . . A 40 ASN HD22 . 18043 1 329 . 1 1 40 40 ASN CA C 13 55.130 0.3 . 1 . . . A 40 ASN CA . 18043 1 330 . 1 1 40 40 ASN CB C 13 40.760 0.3 . 1 . . . A 40 ASN CB . 18043 1 stop_ save_