data_36050 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36050 _Entry.Title ; Solution structure of the Family 1 carbohydrate-binding module, unglycosylated form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-04 _Entry.Accession_date 2017-03-27 _Entry.Last_release_date 2017-03-27 _Entry.Original_release_date 2017-03-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.99 _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.ORCID _Entry_author.Entry_ID 1 Y. Feng Y. . . . 36050 2 Z. Tan Z. . . . 36050 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Carbohydrate binding' . 36050 HYDROLASE . 36050 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36050 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 109 36050 '15N chemical shifts' 38 36050 '1H chemical shifts' 219 36050 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 . . 2017-06-14 2017-02-04 update BMRB 'update entry citation' 36050 1 . . 2017-05-30 2017-02-04 original author 'original release' 36050 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36051 'Solution structure of the Family 1 carbohydrate-binding module with mannosylated Thr1' 36050 BMRB 36052 'Solution structure of the Family 1 carbohydrate-binding module with mannosylated Ser3' 36050 BMRB 36053 'Solution structure of the Family 1 carbohydrate-binding module with mannosylated Ser14' 36050 BMRB 36054 'Solution structure of the Family 1 carbohydrate-binding module with glucosylated Ser3' 36050 BMRB 36055 'Solution structure of the Family 1 carbohydrate-binding module Q2A mutant with mannosylated Ser3' 36050 BMRB 36056 'Solution structure of the Family 1 carbohydrate-binding module Y5A mutant with mannosylated Ser3' 36050 PDB 5X34 'BMRB Entry Tracking System' 36050 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36050 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28494147 _Citation.Full_citation . _Citation.Title ; Structural Insight into the Stabilizing Effect of O-Glycosylation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 56 _Citation.Journal_issue 23 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 2897 _Citation.Page_last 2906 _Citation.Year 2017 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P. Chaffey P. K. . . 36050 1 2 X. Guan X. . . . 36050 1 3 C. Chen C. . . . 36050 1 4 Y. Ruan Y. . . . 36050 1 5 X. Wang X. . . . 36050 1 6 A. Tran A. H. . . 36050 1 7 T. Koelsch T. N. . . 36050 1 8 Q. Cui Q. . . . 36050 1 9 Y. Feng Y. . . . 36050 1 10 Z. Tan Z. . . . 36050 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36050 _Assembly.ID 1 _Assembly.Name 'Exoglucanase 1 (E.C.3.2.1.91)' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 entity_1 1 $entity_1 A A yes . . . . . . 36050 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 entity_1 1 CYS 8 8 SG . 1 entity_1 1 CYS 25 25 SG . . 8 CYS . . . 25 CYS . 36050 1 2 disulfide single . 1 entity_1 1 CYS 19 19 SG . 1 entity_1 1 CYS 35 35 SG . . 19 CYS . . . 35 CYS . 36050 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 8 8 HG . 8 . . 36050 1 2 . 1 1 CYS 19 19 HG . 19 . . 36050 1 3 . 1 1 CYS 25 25 HG . 25 . . 36050 1 4 . 1 1 CYS 35 35 HG . 35 . . 36050 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36050 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Exoglucanase 1' _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 ; TQSHYGQCGGIGYSGPTVCA SGTTCQVLNPYYSQCL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment 'UNP residues 478-513' _Entity.Mutation . _Entity.EC_number 3.2.1.91 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3746.126 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 1,4-beta-cellobiohydrolase na 36050 1 CBHI na 36050 1 'Exocellobiohydrolase I' na 36050 1 'Exoglucanase I' na 36050 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 THR . 36050 1 2 2 GLN . 36050 1 3 3 SER . 36050 1 4 4 HIS . 36050 1 5 5 TYR . 36050 1 6 6 GLY . 36050 1 7 7 GLN . 36050 1 8 8 CYS . 36050 1 9 9 GLY . 36050 1 10 10 GLY . 36050 1 11 11 ILE . 36050 1 12 12 GLY . 36050 1 13 13 TYR . 36050 1 14 14 SER . 36050 1 15 15 GLY . 36050 1 16 16 PRO . 36050 1 17 17 THR . 36050 1 18 18 VAL . 36050 1 19 19 CYS . 36050 1 20 20 ALA . 36050 1 21 21 SER . 36050 1 22 22 GLY . 36050 1 23 23 THR . 36050 1 24 24 THR . 36050 1 25 25 CYS . 36050 1 26 26 GLN . 36050 1 27 27 VAL . 36050 1 28 28 LEU . 36050 1 29 29 ASN . 36050 1 30 30 PRO . 36050 1 31 31 TYR . 36050 1 32 32 TYR . 36050 1 33 33 SER . 36050 1 34 34 GLN . 36050 1 35 35 CYS . 36050 1 36 36 LEU . 36050 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 . THR 1 1 36050 1 . GLN 2 2 36050 1 . SER 3 3 36050 1 . HIS 4 4 36050 1 . TYR 5 5 36050 1 . GLY 6 6 36050 1 . GLN 7 7 36050 1 . CYS 8 8 36050 1 . GLY 9 9 36050 1 . GLY 10 10 36050 1 . ILE 11 11 36050 1 . GLY 12 12 36050 1 . TYR 13 13 36050 1 . SER 14 14 36050 1 . GLY 15 15 36050 1 . PRO 16 16 36050 1 . THR 17 17 36050 1 . VAL 18 18 36050 1 . CYS 19 19 36050 1 . ALA 20 20 36050 1 . SER 21 21 36050 1 . GLY 22 22 36050 1 . THR 23 23 36050 1 . THR 24 24 36050 1 . CYS 25 25 36050 1 . GLN 26 26 36050 1 . VAL 27 27 36050 1 . LEU 28 28 36050 1 . ASN 29 29 36050 1 . PRO 30 30 36050 1 . TYR 31 31 36050 1 . TYR 32 32 36050 1 . SER 33 33 36050 1 . GLN 34 34 36050 1 . CYS 35 35 36050 1 . LEU 36 36 36050 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 36050 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 51453 organism . 'Hypocrea jecorina' 'Hypocrea jecorina' . . Eukaryoya Fungi Trichoderma jecorina . . . . . . . . . . . . . 36050 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 36050 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 36050 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36050 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CBM 'natural abundance' . . 1 $entity_1 . protein 5 . . mg/mL . . . . 36050 1 2 DSS 'natural abundance' . . . . . . 0.1 . . mg/mL . . . . 36050 1 3 'sodium acetate' [U-2H] . . . . . buffer 50 . . mM . . . . 36050 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36050 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36050 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36050 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 CBM 'natural abundance' . . 1 $entity_1 . protein 5 . . mg/mL . . . . 36050 2 2 DSS 'natural abundance' . . . . . . 0.1 . . mg/mL . . . . 36050 2 3 'sodium acetate' [U-2H] . . . . . buffer 50 . . mM . . . . 36050 2 4 D2O [U-2H] . . . . . solvent 100 . . % . . . . 36050 2 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 36050 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 36050 1 pH 5 . pH 36050 1 pressure 1 . atm 36050 1 temperature 298 . K 36050 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36050 _Software.ID 1 _Software.Name CNS _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' . . 36050 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 36050 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36050 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36050 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 36050 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36050 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 36050 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 36050 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36050 _Software.ID 4 _Software.Name SANE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Duggan, Legge, Dyson & Wright' . . 36050 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 36050 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36050 _Software.ID 5 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36050 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 36050 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36050 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 36050 _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 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 36050 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 36050 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36050 1 2 '2D 1H-1H DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36050 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36050 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36050 1 5 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36050 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36050 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36050 1 8 '2D 1H-1H DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36050 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36050 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36050 1 11 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36050 1 12 '2D 1H-13C H2BC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36050 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36050 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 36050 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36050 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 36050 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36050 _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 $chem_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' 1 $sample_1 isotropic 36050 1 2 '2D 1H-1H DQF-COSY' 1 $sample_1 isotropic 36050 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36050 1 4 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36050 1 5 '2D 1H-13C HSQC-TOCSY' 1 $sample_1 isotropic 36050 1 6 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36050 1 7 '2D 1H-1H TOCSY' 2 $sample_2 isotropic 36050 1 8 '2D 1H-1H DQF-COSY' 2 $sample_2 isotropic 36050 1 9 '2D 1H-1H NOESY' 2 $sample_2 isotropic 36050 1 10 '2D 1H-13C HSQC' 2 $sample_2 isotropic 36050 1 11 '2D 1H-13C HSQC-TOCSY' 2 $sample_2 isotropic 36050 1 12 '2D 1H-13C H2BC' 2 $sample_2 isotropic 36050 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 THR HA H 1 3.9040 0.02 . 1 . . . A 1 THR HA . 36050 1 2 . 1 1 1 1 THR HB H 1 4.1100 0.02 . 1 . . . A 1 THR HB . 36050 1 3 . 1 1 1 1 THR HG21 H 1 1.2200 0.02 . 1 . . . A 1 THR HG21 . 36050 1 4 . 1 1 1 1 THR HG22 H 1 1.2200 0.02 . 1 . . . A 1 THR HG22 . 36050 1 5 . 1 1 1 1 THR HG23 H 1 1.2200 0.02 . 1 . . . A 1 THR HG23 . 36050 1 6 . 1 1 1 1 THR CA C 13 61.2500 0.3 . 1 . . . A 1 THR CA . 36050 1 7 . 1 1 1 1 THR CB C 13 69.4800 0.3 . 1 . . . A 1 THR CB . 36050 1 8 . 1 1 1 1 THR CG2 C 13 21.8000 0.3 . 1 . . . A 1 THR CG2 . 36050 1 9 . 1 1 2 2 GLN H H 1 9.1760 0.02 . 1 . . . A 2 GLN H . 36050 1 10 . 1 1 2 2 GLN HA H 1 4.7120 0.02 . 1 . . . A 2 GLN HA . 36050 1 11 . 1 1 2 2 GLN HB2 H 1 1.8940 0.02 . 2 . . . A 2 GLN HB2 . 36050 1 12 . 1 1 2 2 GLN HB3 H 1 1.8140 0.02 . 2 . . . A 2 GLN HB3 . 36050 1 13 . 1 1 2 2 GLN HG2 H 1 2.2260 0.02 . 2 . . . A 2 GLN HG2 . 36050 1 14 . 1 1 2 2 GLN HG3 H 1 2.6000 0.02 . 2 . . . A 2 GLN HG3 . 36050 1 15 . 1 1 2 2 GLN HE21 H 1 8.6350 0.02 . 1 . . . A 2 GLN HE21 . 36050 1 16 . 1 1 2 2 GLN HE22 H 1 7.0350 0.02 . 1 . . . A 2 GLN HE22 . 36050 1 17 . 1 1 2 2 GLN CA C 13 54.8600 0.3 . 1 . . . A 2 GLN CA . 36050 1 18 . 1 1 2 2 GLN CB C 13 30.8300 0.3 . 1 . . . A 2 GLN CB . 36050 1 19 . 1 1 2 2 GLN CG C 13 33.0000 0.3 . 1 . . . A 2 GLN CG . 36050 1 20 . 1 1 2 2 GLN N N 15 123.2800 0.2 . 1 . . . A 2 GLN N . 36050 1 21 . 1 1 2 2 GLN NE2 N 15 114.8000 0.2 . 1 . . . A 2 GLN NE2 . 36050 1 22 . 1 1 3 3 SER H H 1 8.7760 0.02 . 1 . . . A 3 SER H . 36050 1 23 . 1 1 3 3 SER HA H 1 4.3860 0.02 . 1 . . . A 3 SER HA . 36050 1 24 . 1 1 3 3 SER HB2 H 1 3.9250 0.02 . 2 . . . A 3 SER HB2 . 36050 1 25 . 1 1 3 3 SER HB3 H 1 3.8730 0.02 . 2 . . . A 3 SER HB3 . 36050 1 26 . 1 1 3 3 SER CA C 13 58.0860 0.3 . 1 . . . A 3 SER CA . 36050 1 27 . 1 1 3 3 SER CB C 13 64.8320 0.3 . 1 . . . A 3 SER CB . 36050 1 28 . 1 1 3 3 SER N N 15 120.3100 0.2 . 1 . . . A 3 SER N . 36050 1 29 . 1 1 4 4 HIS H H 1 8.7300 0.02 . 1 . . . A 4 HIS H . 36050 1 30 . 1 1 4 4 HIS HA H 1 4.1140 0.02 . 1 . . . A 4 HIS HA . 36050 1 31 . 1 1 4 4 HIS HB2 H 1 2.9430 0.02 . 1 . . . A 4 HIS HB2 . 36050 1 32 . 1 1 4 4 HIS HB3 H 1 3.1080 0.02 . 1 . . . A 4 HIS HB3 . 36050 1 33 . 1 1 4 4 HIS HD2 H 1 6.8030 0.02 . 1 . . . A 4 HIS HD2 . 36050 1 34 . 1 1 4 4 HIS HE1 H 1 8.5000 0.02 . 1 . . . A 4 HIS HE1 . 36050 1 35 . 1 1 4 4 HIS CA C 13 55.9630 0.3 . 1 . . . A 4 HIS CA . 36050 1 36 . 1 1 4 4 HIS CB C 13 29.0970 0.3 . 1 . . . A 4 HIS CB . 36050 1 37 . 1 1 4 4 HIS CD2 C 13 118.1700 0.3 . 1 . . . A 4 HIS CD2 . 36050 1 38 . 1 1 4 4 HIS CE1 C 13 136.3400 0.3 . 1 . . . A 4 HIS CE1 . 36050 1 39 . 1 1 4 4 HIS N N 15 120.4200 0.2 . 1 . . . A 4 HIS N . 36050 1 40 . 1 1 5 5 TYR H H 1 9.2990 0.02 . 1 . . . A 5 TYR H . 36050 1 41 . 1 1 5 5 TYR HA H 1 4.1140 0.02 . 1 . . . A 5 TYR HA . 36050 1 42 . 1 1 5 5 TYR HB2 H 1 3.2600 0.02 . 1 . . . A 5 TYR HB2 . 36050 1 43 . 1 1 5 5 TYR HB3 H 1 3.0950 0.02 . 1 . . . A 5 TYR HB3 . 36050 1 44 . 1 1 5 5 TYR HD1 H 1 6.8360 0.02 . 3 . . . A 5 TYR HD1 . 36050 1 45 . 1 1 5 5 TYR HD2 H 1 6.8360 0.02 . 3 . . . A 5 TYR HD2 . 36050 1 46 . 1 1 5 5 TYR HE1 H 1 6.4950 0.02 . 3 . . . A 5 TYR HE1 . 36050 1 47 . 1 1 5 5 TYR HE2 H 1 6.4950 0.02 . 3 . . . A 5 TYR HE2 . 36050 1 48 . 1 1 5 5 TYR CA C 13 60.9100 0.3 . 1 . . . A 5 TYR CA . 36050 1 49 . 1 1 5 5 TYR CB C 13 36.3500 0.3 . 1 . . . A 5 TYR CB . 36050 1 50 . 1 1 5 5 TYR CD1 C 13 132.7700 0.3 . 3 . . . A 5 TYR CD1 . 36050 1 51 . 1 1 5 5 TYR CD2 C 13 132.7700 0.3 . 3 . . . A 5 TYR CD2 . 36050 1 52 . 1 1 5 5 TYR CE1 C 13 117.7800 0.3 . 3 . . . A 5 TYR CE1 . 36050 1 53 . 1 1 5 5 TYR CE2 C 13 117.7800 0.3 . 3 . . . A 5 TYR CE2 . 36050 1 54 . 1 1 5 5 TYR N N 15 121.1900 0.2 . 1 . . . A 5 TYR N . 36050 1 55 . 1 1 6 6 GLY H H 1 8.7910 0.02 . 1 . . . A 6 GLY H . 36050 1 56 . 1 1 6 6 GLY HA2 H 1 4.1820 0.02 . 1 . . . A 6 GLY HA2 . 36050 1 57 . 1 1 6 6 GLY HA3 H 1 3.5360 0.02 . 1 . . . A 6 GLY HA3 . 36050 1 58 . 1 1 6 6 GLY CA C 13 44.7400 0.3 . 1 . . . A 6 GLY CA . 36050 1 59 . 1 1 6 6 GLY N N 15 110.4220 0.2 . 1 . . . A 6 GLY N . 36050 1 60 . 1 1 7 7 GLN H H 1 8.6450 0.02 . 1 . . . A 7 GLN H . 36050 1 61 . 1 1 7 7 GLN HA H 1 4.2690 0.02 . 1 . . . A 7 GLN HA . 36050 1 62 . 1 1 7 7 GLN HB2 H 1 2.0630 0.02 . 1 . . . A 7 GLN HB2 . 36050 1 63 . 1 1 7 7 GLN HB3 H 1 1.6800 0.02 . 1 . . . A 7 GLN HB3 . 36050 1 64 . 1 1 7 7 GLN HG2 H 1 1.0420 0.02 . 2 . . . A 7 GLN HG2 . 36050 1 65 . 1 1 7 7 GLN HG3 H 1 2.2820 0.02 . 2 . . . A 7 GLN HG3 . 36050 1 66 . 1 1 7 7 GLN HE21 H 1 7.1570 0.02 . 1 . . . A 7 GLN HE21 . 36050 1 67 . 1 1 7 7 GLN HE22 H 1 6.9800 0.02 . 1 . . . A 7 GLN HE22 . 36050 1 68 . 1 1 7 7 GLN CA C 13 56.5700 0.3 . 1 . . . A 7 GLN CA . 36050 1 69 . 1 1 7 7 GLN CB C 13 27.5300 0.3 . 1 . . . A 7 GLN CB . 36050 1 70 . 1 1 7 7 GLN CG C 13 33.3600 0.3 . 1 . . . A 7 GLN CG . 36050 1 71 . 1 1 7 7 GLN N N 15 123.0600 0.2 . 1 . . . A 7 GLN N . 36050 1 72 . 1 1 7 7 GLN NE2 N 15 109.2700 0.2 . 1 . . . A 7 GLN NE2 . 36050 1 73 . 1 1 8 8 CYS H H 1 7.9400 0.02 . 1 . . . A 8 CYS H . 36050 1 74 . 1 1 8 8 CYS HA H 1 5.1840 0.02 . 1 . . . A 8 CYS HA . 36050 1 75 . 1 1 8 8 CYS HB2 H 1 3.4580 0.02 . 1 . . . A 8 CYS HB2 . 36050 1 76 . 1 1 8 8 CYS HB3 H 1 2.8270 0.02 . 1 . . . A 8 CYS HB3 . 36050 1 77 . 1 1 8 8 CYS CA C 13 55.9900 0.3 . 1 . . . A 8 CYS CA . 36050 1 78 . 1 1 8 8 CYS CB C 13 46.8800 0.3 . 1 . . . A 8 CYS CB . 36050 1 79 . 1 1 8 8 CYS N N 15 115.6970 0.2 . 1 . . . A 8 CYS N . 36050 1 80 . 1 1 9 9 GLY H H 1 6.6600 0.02 . 1 . . . A 9 GLY H . 36050 1 81 . 1 1 9 9 GLY HA2 H 1 4.2370 0.02 . 2 . . . A 9 GLY HA2 . 36050 1 82 . 1 1 9 9 GLY HA3 H 1 3.8170 0.02 . 2 . . . A 9 GLY HA3 . 36050 1 83 . 1 1 9 9 GLY CA C 13 45.4000 0.3 . 1 . . . A 9 GLY CA . 36050 1 84 . 1 1 9 9 GLY N N 15 108.1800 0.2 . 1 . . . A 9 GLY N . 36050 1 85 . 1 1 10 10 GLY H H 1 8.6160 0.02 . 1 . . . A 10 GLY H . 36050 1 86 . 1 1 10 10 GLY HA2 H 1 4.3120 0.02 . 2 . . . A 10 GLY HA2 . 36050 1 87 . 1 1 10 10 GLY HA3 H 1 3.8280 0.02 . 2 . . . A 10 GLY HA3 . 36050 1 88 . 1 1 10 10 GLY CA C 13 43.4700 0.3 . 1 . . . A 10 GLY CA . 36050 1 89 . 1 1 10 10 GLY N N 15 112.0800 0.2 . 1 . . . A 10 GLY N . 36050 1 90 . 1 1 11 11 ILE H H 1 8.4040 0.02 . 1 . . . A 11 ILE H . 36050 1 91 . 1 1 11 11 ILE HA H 1 3.7990 0.02 . 1 . . . A 11 ILE HA . 36050 1 92 . 1 1 11 11 ILE HB H 1 1.2730 0.02 . 1 . . . A 11 ILE HB . 36050 1 93 . 1 1 11 11 ILE HG12 H 1 1.5070 0.02 . 1 . . . A 11 ILE HG12 . 36050 1 94 . 1 1 11 11 ILE HG13 H 1 0.9690 0.02 . 1 . . . A 11 ILE HG13 . 36050 1 95 . 1 1 11 11 ILE HG21 H 1 0.9000 0.02 . 1 . . . A 11 ILE HG21 . 36050 1 96 . 1 1 11 11 ILE HG22 H 1 0.9000 0.02 . 1 . . . A 11 ILE HG22 . 36050 1 97 . 1 1 11 11 ILE HG23 H 1 0.9000 0.02 . 1 . . . A 11 ILE HG23 . 36050 1 98 . 1 1 11 11 ILE HD11 H 1 0.4830 0.02 . 1 . . . A 11 ILE HD11 . 36050 1 99 . 1 1 11 11 ILE HD12 H 1 0.4830 0.02 . 1 . . . A 11 ILE HD12 . 36050 1 100 . 1 1 11 11 ILE HD13 H 1 0.4830 0.02 . 1 . . . A 11 ILE HD13 . 36050 1 101 . 1 1 11 11 ILE CA C 13 64.4200 0.3 . 1 . . . A 11 ILE CA . 36050 1 102 . 1 1 11 11 ILE CB C 13 38.3100 0.3 . 1 . . . A 11 ILE CB . 36050 1 103 . 1 1 11 11 ILE CG1 C 13 28.8000 0.3 . 1 . . . A 11 ILE CG1 . 36050 1 104 . 1 1 11 11 ILE CG2 C 13 17.1300 0.3 . 1 . . . A 11 ILE CG2 . 36050 1 105 . 1 1 11 11 ILE CD1 C 13 13.3900 0.3 . 1 . . . A 11 ILE CD1 . 36050 1 106 . 1 1 11 11 ILE N N 15 124.9000 0.2 . 1 . . . A 11 ILE N . 36050 1 107 . 1 1 12 12 GLY H H 1 9.0700 0.02 . 1 . . . A 12 GLY H . 36050 1 108 . 1 1 12 12 GLY HA2 H 1 3.7420 0.02 . 1 . . . A 12 GLY HA2 . 36050 1 109 . 1 1 12 12 GLY HA3 H 1 4.3110 0.02 . 1 . . . A 12 GLY HA3 . 36050 1 110 . 1 1 12 12 GLY CA C 13 45.3400 0.3 . 1 . . . A 12 GLY CA . 36050 1 111 . 1 1 12 12 GLY N N 15 117.0700 0.2 . 1 . . . A 12 GLY N . 36050 1 112 . 1 1 13 13 TYR H H 1 7.9450 0.02 . 1 . . . A 13 TYR H . 36050 1 113 . 1 1 13 13 TYR HA H 1 4.6220 0.02 . 1 . . . A 13 TYR HA . 36050 1 114 . 1 1 13 13 TYR HB2 H 1 2.8080 0.02 . 1 . . . A 13 TYR HB2 . 36050 1 115 . 1 1 13 13 TYR HB3 H 1 2.8940 0.02 . 1 . . . A 13 TYR HB3 . 36050 1 116 . 1 1 13 13 TYR HD1 H 1 6.8970 0.02 . 3 . . . A 13 TYR HD1 . 36050 1 117 . 1 1 13 13 TYR HD2 H 1 6.8970 0.02 . 3 . . . A 13 TYR HD2 . 36050 1 118 . 1 1 13 13 TYR HE1 H 1 6.4600 0.02 . 3 . . . A 13 TYR HE1 . 36050 1 119 . 1 1 13 13 TYR HE2 H 1 6.4600 0.02 . 3 . . . A 13 TYR HE2 . 36050 1 120 . 1 1 13 13 TYR CA C 13 58.1380 0.3 . 1 . . . A 13 TYR CA . 36050 1 121 . 1 1 13 13 TYR CB C 13 38.9200 0.3 . 1 . . . A 13 TYR CB . 36050 1 122 . 1 1 13 13 TYR CD1 C 13 132.9700 0.3 . 3 . . . A 13 TYR CD1 . 36050 1 123 . 1 1 13 13 TYR CD2 C 13 132.9700 0.3 . 3 . . . A 13 TYR CD2 . 36050 1 124 . 1 1 13 13 TYR CE1 C 13 117.6500 0.3 . 3 . . . A 13 TYR CE1 . 36050 1 125 . 1 1 13 13 TYR CE2 C 13 117.6500 0.3 . 3 . . . A 13 TYR CE2 . 36050 1 126 . 1 1 13 13 TYR N N 15 121.8600 0.2 . 1 . . . A 13 TYR N . 36050 1 127 . 1 1 14 14 SER H H 1 8.4340 0.02 . 1 . . . A 14 SER H . 36050 1 128 . 1 1 14 14 SER HA H 1 4.5140 0.02 . 1 . . . A 14 SER HA . 36050 1 129 . 1 1 14 14 SER HB2 H 1 3.7850 0.02 . 1 . . . A 14 SER HB2 . 36050 1 130 . 1 1 14 14 SER HB3 H 1 3.6250 0.02 . 1 . . . A 14 SER HB3 . 36050 1 131 . 1 1 14 14 SER CA C 13 56.9300 0.3 . 1 . . . A 14 SER CA . 36050 1 132 . 1 1 14 14 SER CB C 13 64.0500 0.3 . 1 . . . A 14 SER CB . 36050 1 133 . 1 1 14 14 SER N N 15 123.7700 0.2 . 1 . . . A 14 SER N . 36050 1 134 . 1 1 15 15 GLY H H 1 5.1400 0.02 . 1 . . . A 15 GLY H . 36050 1 135 . 1 1 15 15 GLY HA2 H 1 4.0490 0.02 . 1 . . . A 15 GLY HA2 . 36050 1 136 . 1 1 15 15 GLY HA3 H 1 3.6110 0.02 . 1 . . . A 15 GLY HA3 . 36050 1 137 . 1 1 15 15 GLY CA C 13 44.9400 0.3 . 1 . . . A 15 GLY CA . 36050 1 138 . 1 1 15 15 GLY N N 15 108.2200 0.2 . 1 . . . A 15 GLY N . 36050 1 139 . 1 1 16 16 PRO HA H 1 4.4950 0.02 . 1 . . . A 16 PRO HA . 36050 1 140 . 1 1 16 16 PRO HB2 H 1 1.7880 0.02 . 1 . . . A 16 PRO HB2 . 36050 1 141 . 1 1 16 16 PRO HB3 H 1 2.3570 0.02 . 1 . . . A 16 PRO HB3 . 36050 1 142 . 1 1 16 16 PRO HG2 H 1 2.0100 0.02 . 2 . . . A 16 PRO HG2 . 36050 1 143 . 1 1 16 16 PRO HG3 H 1 2.0500 0.02 . 2 . . . A 16 PRO HG3 . 36050 1 144 . 1 1 16 16 PRO HD2 H 1 3.5140 0.02 . 2 . . . A 16 PRO HD2 . 36050 1 145 . 1 1 16 16 PRO HD3 H 1 3.6410 0.02 . 2 . . . A 16 PRO HD3 . 36050 1 146 . 1 1 16 16 PRO CA C 13 63.3300 0.3 . 1 . . . A 16 PRO CA . 36050 1 147 . 1 1 16 16 PRO CB C 13 32.5800 0.3 . 1 . . . A 16 PRO CB . 36050 1 148 . 1 1 16 16 PRO CG C 13 27.6200 0.3 . 1 . . . A 16 PRO CG . 36050 1 149 . 1 1 16 16 PRO CD C 13 49.8300 0.3 . 1 . . . A 16 PRO CD . 36050 1 150 . 1 1 17 17 THR H H 1 8.4360 0.02 . 1 . . . A 17 THR H . 36050 1 151 . 1 1 17 17 THR HA H 1 4.7170 0.02 . 1 . . . A 17 THR HA . 36050 1 152 . 1 1 17 17 THR HB H 1 4.6110 0.02 . 1 . . . A 17 THR HB . 36050 1 153 . 1 1 17 17 THR HG21 H 1 1.3080 0.02 . 1 . . . A 17 THR HG21 . 36050 1 154 . 1 1 17 17 THR HG22 H 1 1.3080 0.02 . 1 . . . A 17 THR HG22 . 36050 1 155 . 1 1 17 17 THR HG23 H 1 1.3080 0.02 . 1 . . . A 17 THR HG23 . 36050 1 156 . 1 1 17 17 THR CA C 13 61.3200 0.3 . 1 . . . A 17 THR CA . 36050 1 157 . 1 1 17 17 THR CB C 13 70.8670 0.3 . 1 . . . A 17 THR CB . 36050 1 158 . 1 1 17 17 THR CG2 C 13 21.6980 0.3 . 1 . . . A 17 THR CG2 . 36050 1 159 . 1 1 17 17 THR N N 15 110.8800 0.2 . 1 . . . A 17 THR N . 36050 1 160 . 1 1 18 18 VAL H H 1 7.1860 0.02 . 1 . . . A 18 VAL H . 36050 1 161 . 1 1 18 18 VAL HA H 1 4.1050 0.02 . 1 . . . A 18 VAL HA . 36050 1 162 . 1 1 18 18 VAL HB H 1 2.0050 0.02 . 1 . . . A 18 VAL HB . 36050 1 163 . 1 1 18 18 VAL HG11 H 1 0.9620 0.02 . 1 . . . A 18 VAL HG11 . 36050 1 164 . 1 1 18 18 VAL HG12 H 1 0.9620 0.02 . 1 . . . A 18 VAL HG12 . 36050 1 165 . 1 1 18 18 VAL HG13 H 1 0.9620 0.02 . 1 . . . A 18 VAL HG13 . 36050 1 166 . 1 1 18 18 VAL HG21 H 1 0.9620 0.02 . 1 . . . A 18 VAL HG21 . 36050 1 167 . 1 1 18 18 VAL HG22 H 1 0.9620 0.02 . 1 . . . A 18 VAL HG22 . 36050 1 168 . 1 1 18 18 VAL HG23 H 1 0.9620 0.02 . 1 . . . A 18 VAL HG23 . 36050 1 169 . 1 1 18 18 VAL CA C 13 61.9600 0.3 . 1 . . . A 18 VAL CA . 36050 1 170 . 1 1 18 18 VAL CB C 13 32.6900 0.3 . 1 . . . A 18 VAL CB . 36050 1 171 . 1 1 18 18 VAL CG1 C 13 21.1600 0.3 . 1 . . . A 18 VAL CG1 . 36050 1 172 . 1 1 18 18 VAL CG2 C 13 21.1600 0.3 . 1 . . . A 18 VAL CG2 . 36050 1 173 . 1 1 18 18 VAL N N 15 120.8900 0.2 . 1 . . . A 18 VAL N . 36050 1 174 . 1 1 19 19 CYS H H 1 8.6690 0.02 . 1 . . . A 19 CYS H . 36050 1 175 . 1 1 19 19 CYS HA H 1 4.6410 0.02 . 1 . . . A 19 CYS HA . 36050 1 176 . 1 1 19 19 CYS HB2 H 1 2.2470 0.02 . 1 . . . A 19 CYS HB2 . 36050 1 177 . 1 1 19 19 CYS HB3 H 1 3.6380 0.02 . 1 . . . A 19 CYS HB3 . 36050 1 178 . 1 1 19 19 CYS CA C 13 54.8700 0.3 . 1 . . . A 19 CYS CA . 36050 1 179 . 1 1 19 19 CYS CB C 13 39.6200 0.3 . 1 . . . A 19 CYS CB . 36050 1 180 . 1 1 19 19 CYS N N 15 126.3500 0.2 . 1 . . . A 19 CYS N . 36050 1 181 . 1 1 20 20 ALA H H 1 8.1060 0.02 . 1 . . . A 20 ALA H . 36050 1 182 . 1 1 20 20 ALA HA H 1 4.0520 0.02 . 1 . . . A 20 ALA HA . 36050 1 183 . 1 1 20 20 ALA HB1 H 1 1.3100 0.02 . 1 . . . A 20 ALA HB1 . 36050 1 184 . 1 1 20 20 ALA HB2 H 1 1.3100 0.02 . 1 . . . A 20 ALA HB2 . 36050 1 185 . 1 1 20 20 ALA HB3 H 1 1.3100 0.02 . 1 . . . A 20 ALA HB3 . 36050 1 186 . 1 1 20 20 ALA CA C 13 52.1900 0.3 . 1 . . . A 20 ALA CA . 36050 1 187 . 1 1 20 20 ALA CB C 13 19.4400 0.3 . 1 . . . A 20 ALA CB . 36050 1 188 . 1 1 20 20 ALA N N 15 124.1900 0.2 . 1 . . . A 20 ALA N . 36050 1 189 . 1 1 21 21 SER H H 1 8.4510 0.02 . 1 . . . A 21 SER H . 36050 1 190 . 1 1 21 21 SER HA H 1 4.1870 0.02 . 1 . . . A 21 SER HA . 36050 1 191 . 1 1 21 21 SER HB2 H 1 3.8510 0.02 . 1 . . . A 21 SER HB2 . 36050 1 192 . 1 1 21 21 SER HB3 H 1 3.8510 0.02 . 1 . . . A 21 SER HB3 . 36050 1 193 . 1 1 21 21 SER CA C 13 60.2000 0.3 . 1 . . . A 21 SER CA . 36050 1 194 . 1 1 21 21 SER CB C 13 62.9500 0.3 . 1 . . . A 21 SER CB . 36050 1 195 . 1 1 21 21 SER N N 15 115.4000 0.2 . 1 . . . A 21 SER N . 36050 1 196 . 1 1 22 22 GLY H H 1 8.8780 0.02 . 1 . . . A 22 GLY H . 36050 1 197 . 1 1 22 22 GLY HA2 H 1 3.6090 0.02 . 1 . . . A 22 GLY HA2 . 36050 1 198 . 1 1 22 22 GLY HA3 H 1 4.3120 0.02 . 1 . . . A 22 GLY HA3 . 36050 1 199 . 1 1 22 22 GLY CA C 13 44.9000 0.3 . 1 . . . A 22 GLY CA . 36050 1 200 . 1 1 22 22 GLY N N 15 114.2100 0.2 . 1 . . . A 22 GLY N . 36050 1 201 . 1 1 23 23 THR H H 1 8.1260 0.02 . 1 . . . A 23 THR H . 36050 1 202 . 1 1 23 23 THR HA H 1 4.7200 0.02 . 1 . . . A 23 THR HA . 36050 1 203 . 1 1 23 23 THR HB H 1 3.7730 0.02 . 1 . . . A 23 THR HB . 36050 1 204 . 1 1 23 23 THR HG21 H 1 0.4940 0.02 . 1 . . . A 23 THR HG21 . 36050 1 205 . 1 1 23 23 THR HG22 H 1 0.4940 0.02 . 1 . . . A 23 THR HG22 . 36050 1 206 . 1 1 23 23 THR HG23 H 1 0.4940 0.02 . 1 . . . A 23 THR HG23 . 36050 1 207 . 1 1 23 23 THR CA C 13 64.2100 0.3 . 1 . . . A 23 THR CA . 36050 1 208 . 1 1 23 23 THR CB C 13 72.5700 0.3 . 1 . . . A 23 THR CB . 36050 1 209 . 1 1 23 23 THR CG2 C 13 22.1800 0.3 . 1 . . . A 23 THR CG2 . 36050 1 210 . 1 1 23 23 THR N N 15 110.7300 0.2 . 1 . . . A 23 THR N . 36050 1 211 . 1 1 24 24 THR H H 1 9.3660 0.02 . 1 . . . A 24 THR H . 36050 1 212 . 1 1 24 24 THR HA H 1 4.5020 0.02 . 1 . . . A 24 THR HA . 36050 1 213 . 1 1 24 24 THR HB H 1 4.0110 0.02 . 1 . . . A 24 THR HB . 36050 1 214 . 1 1 24 24 THR HG21 H 1 1.1240 0.02 . 1 . . . A 24 THR HG21 . 36050 1 215 . 1 1 24 24 THR HG22 H 1 1.1240 0.02 . 1 . . . A 24 THR HG22 . 36050 1 216 . 1 1 24 24 THR HG23 H 1 1.1240 0.02 . 1 . . . A 24 THR HG23 . 36050 1 217 . 1 1 24 24 THR CA C 13 60.4500 0.3 . 1 . . . A 24 THR CA . 36050 1 218 . 1 1 24 24 THR CB C 13 72.4470 0.3 . 1 . . . A 24 THR CB . 36050 1 219 . 1 1 24 24 THR CG2 C 13 22.0700 0.3 . 1 . . . A 24 THR CG2 . 36050 1 220 . 1 1 24 24 THR N N 15 112.2300 0.2 . 1 . . . A 24 THR N . 36050 1 221 . 1 1 25 25 CYS H H 1 8.8370 0.02 . 1 . . . A 25 CYS H . 36050 1 222 . 1 1 25 25 CYS HA H 1 4.5690 0.02 . 1 . . . A 25 CYS HA . 36050 1 223 . 1 1 25 25 CYS HB2 H 1 3.1550 0.02 . 1 . . . A 25 CYS HB2 . 36050 1 224 . 1 1 25 25 CYS HB3 H 1 2.9200 0.02 . 1 . . . A 25 CYS HB3 . 36050 1 225 . 1 1 25 25 CYS CA C 13 56.1800 0.3 . 1 . . . A 25 CYS CA . 36050 1 226 . 1 1 25 25 CYS CB C 13 38.8600 0.3 . 1 . . . A 25 CYS CB . 36050 1 227 . 1 1 25 25 CYS N N 15 122.1400 0.2 . 1 . . . A 25 CYS N . 36050 1 228 . 1 1 26 26 GLN H H 1 9.0380 0.02 . 1 . . . A 26 GLN H . 36050 1 229 . 1 1 26 26 GLN HA H 1 4.6030 0.02 . 1 . . . A 26 GLN HA . 36050 1 230 . 1 1 26 26 GLN HB2 H 1 1.9230 0.02 . 1 . . . A 26 GLN HB2 . 36050 1 231 . 1 1 26 26 GLN HB3 H 1 2.0590 0.02 . 1 . . . A 26 GLN HB3 . 36050 1 232 . 1 1 26 26 GLN HG2 H 1 2.2500 0.02 . 2 . . . A 26 GLN HG2 . 36050 1 233 . 1 1 26 26 GLN HG3 H 1 2.4250 0.02 . 2 . . . A 26 GLN HG3 . 36050 1 234 . 1 1 26 26 GLN HE21 H 1 7.0260 0.02 . 1 . . . A 26 GLN HE21 . 36050 1 235 . 1 1 26 26 GLN HE22 H 1 6.7300 0.02 . 1 . . . A 26 GLN HE22 . 36050 1 236 . 1 1 26 26 GLN CA C 13 55.0300 0.3 . 1 . . . A 26 GLN CA . 36050 1 237 . 1 1 26 26 GLN CB C 13 30.3300 0.3 . 1 . . . A 26 GLN CB . 36050 1 238 . 1 1 26 26 GLN CG C 13 33.6300 0.3 . 1 . . . A 26 GLN CG . 36050 1 239 . 1 1 26 26 GLN N N 15 133.5900 0.2 . 1 . . . A 26 GLN N . 36050 1 240 . 1 1 26 26 GLN NE2 N 15 112.3200 0.2 . 1 . . . A 26 GLN NE2 . 36050 1 241 . 1 1 27 27 VAL H H 1 8.6370 0.02 . 1 . . . A 27 VAL H . 36050 1 242 . 1 1 27 27 VAL HA H 1 4.0500 0.02 . 1 . . . A 27 VAL HA . 36050 1 243 . 1 1 27 27 VAL HB H 1 1.9200 0.02 . 1 . . . A 27 VAL HB . 36050 1 244 . 1 1 27 27 VAL HG11 H 1 0.6770 0.02 . 1 . . . A 27 VAL HG11 . 36050 1 245 . 1 1 27 27 VAL HG12 H 1 0.6770 0.02 . 1 . . . A 27 VAL HG12 . 36050 1 246 . 1 1 27 27 VAL HG13 H 1 0.6770 0.02 . 1 . . . A 27 VAL HG13 . 36050 1 247 . 1 1 27 27 VAL HG21 H 1 0.9070 0.02 . 1 . . . A 27 VAL HG21 . 36050 1 248 . 1 1 27 27 VAL HG22 H 1 0.9070 0.02 . 1 . . . A 27 VAL HG22 . 36050 1 249 . 1 1 27 27 VAL HG23 H 1 0.9070 0.02 . 1 . . . A 27 VAL HG23 . 36050 1 250 . 1 1 27 27 VAL CA C 13 63.4500 0.3 . 1 . . . A 27 VAL CA . 36050 1 251 . 1 1 27 27 VAL CB C 13 32.7100 0.3 . 1 . . . A 27 VAL CB . 36050 1 252 . 1 1 27 27 VAL CG1 C 13 20.7800 0.3 . 1 . . . A 27 VAL CG1 . 36050 1 253 . 1 1 27 27 VAL CG2 C 13 20.7800 0.3 . 1 . . . A 27 VAL CG2 . 36050 1 254 . 1 1 27 27 VAL N N 15 125.6300 0.2 . 1 . . . A 27 VAL N . 36050 1 255 . 1 1 28 28 LEU H H 1 8.6340 0.02 . 1 . . . A 28 LEU H . 36050 1 256 . 1 1 28 28 LEU HA H 1 4.7050 0.02 . 1 . . . A 28 LEU HA . 36050 1 257 . 1 1 28 28 LEU HB2 H 1 1.9050 0.02 . 2 . . . A 28 LEU HB2 . 36050 1 258 . 1 1 28 28 LEU HB3 H 1 1.8000 0.02 . 2 . . . A 28 LEU HB3 . 36050 1 259 . 1 1 28 28 LEU HG H 1 1.7960 0.02 . 1 . . . A 28 LEU HG . 36050 1 260 . 1 1 28 28 LEU HD11 H 1 1.0170 0.02 . 1 . . . A 28 LEU HD11 . 36050 1 261 . 1 1 28 28 LEU HD12 H 1 1.0170 0.02 . 1 . . . A 28 LEU HD12 . 36050 1 262 . 1 1 28 28 LEU HD13 H 1 1.0170 0.02 . 1 . . . A 28 LEU HD13 . 36050 1 263 . 1 1 28 28 LEU HD21 H 1 0.9150 0.02 . 1 . . . A 28 LEU HD21 . 36050 1 264 . 1 1 28 28 LEU HD22 H 1 0.9150 0.02 . 1 . . . A 28 LEU HD22 . 36050 1 265 . 1 1 28 28 LEU HD23 H 1 0.9150 0.02 . 1 . . . A 28 LEU HD23 . 36050 1 266 . 1 1 28 28 LEU CA C 13 56.7000 0.3 . 1 . . . A 28 LEU CA . 36050 1 267 . 1 1 28 28 LEU CB C 13 42.3400 0.3 . 1 . . . A 28 LEU CB . 36050 1 268 . 1 1 28 28 LEU CG C 13 28.4800 0.3 . 1 . . . A 28 LEU CG . 36050 1 269 . 1 1 28 28 LEU CD1 C 13 25.1800 0.3 . 1 . . . A 28 LEU CD1 . 36050 1 270 . 1 1 28 28 LEU CD2 C 13 23.8000 0.3 . 1 . . . A 28 LEU CD2 . 36050 1 271 . 1 1 28 28 LEU N N 15 130.4300 0.2 . 1 . . . A 28 LEU N . 36050 1 272 . 1 1 29 29 ASN H H 1 8.6080 0.02 . 1 . . . A 29 ASN H . 36050 1 273 . 1 1 29 29 ASN HA H 1 4.8920 0.02 . 1 . . . A 29 ASN HA . 36050 1 274 . 1 1 29 29 ASN HB2 H 1 3.2020 0.02 . 1 . . . A 29 ASN HB2 . 36050 1 275 . 1 1 29 29 ASN HB3 H 1 3.2020 0.02 . 1 . . . A 29 ASN HB3 . 36050 1 276 . 1 1 29 29 ASN HD21 H 1 7.8350 0.02 . 1 . . . A 29 ASN HD21 . 36050 1 277 . 1 1 29 29 ASN HD22 H 1 7.0170 0.02 . 1 . . . A 29 ASN HD22 . 36050 1 278 . 1 1 29 29 ASN CA C 13 53.0000 0.3 . 1 . . . A 29 ASN CA . 36050 1 279 . 1 1 29 29 ASN CB C 13 37.6000 0.3 . 1 . . . A 29 ASN CB . 36050 1 280 . 1 1 29 29 ASN N N 15 115.5800 0.2 . 1 . . . A 29 ASN N . 36050 1 281 . 1 1 29 29 ASN ND2 N 15 115.3700 0.2 . 1 . . . A 29 ASN ND2 . 36050 1 282 . 1 1 30 30 PRO HA H 1 4.1920 0.02 . 1 . . . A 30 PRO HA . 36050 1 283 . 1 1 30 30 PRO HB2 H 1 1.2050 0.02 . 1 . . . A 30 PRO HB2 . 36050 1 284 . 1 1 30 30 PRO HB3 H 1 2.2430 0.02 . 1 . . . A 30 PRO HB3 . 36050 1 285 . 1 1 30 30 PRO HG2 H 1 1.8940 0.02 . 1 . . . A 30 PRO HG2 . 36050 1 286 . 1 1 30 30 PRO HG3 H 1 2.0850 0.02 . 1 . . . A 30 PRO HG3 . 36050 1 287 . 1 1 30 30 PRO HD2 H 1 3.9130 0.02 . 1 . . . A 30 PRO HD2 . 36050 1 288 . 1 1 30 30 PRO HD3 H 1 3.6930 0.02 . 1 . . . A 30 PRO HD3 . 36050 1 289 . 1 1 30 30 PRO CA C 13 65.9000 0.3 . 1 . . . A 30 PRO CA . 36050 1 290 . 1 1 30 30 PRO CB C 13 31.9900 0.3 . 1 . . . A 30 PRO CB . 36050 1 291 . 1 1 30 30 PRO CG C 13 28.2500 0.3 . 1 . . . A 30 PRO CG . 36050 1 292 . 1 1 30 30 PRO CD C 13 51.1780 0.3 . 1 . . . A 30 PRO CD . 36050 1 293 . 1 1 31 31 TYR H H 1 8.6450 0.02 . 1 . . . A 31 TYR H . 36050 1 294 . 1 1 31 31 TYR HA H 1 4.4030 0.02 . 1 . . . A 31 TYR HA . 36050 1 295 . 1 1 31 31 TYR HB2 H 1 2.8880 0.02 . 1 . . . A 31 TYR HB2 . 36050 1 296 . 1 1 31 31 TYR HB3 H 1 3.3700 0.02 . 1 . . . A 31 TYR HB3 . 36050 1 297 . 1 1 31 31 TYR HD1 H 1 7.0640 0.02 . 3 . . . A 31 TYR HD1 . 36050 1 298 . 1 1 31 31 TYR HD2 H 1 7.0640 0.02 . 3 . . . A 31 TYR HD2 . 36050 1 299 . 1 1 31 31 TYR HE1 H 1 6.7470 0.02 . 3 . . . A 31 TYR HE1 . 36050 1 300 . 1 1 31 31 TYR HE2 H 1 6.7470 0.02 . 3 . . . A 31 TYR HE2 . 36050 1 301 . 1 1 31 31 TYR CA C 13 58.4100 0.3 . 1 . . . A 31 TYR CA . 36050 1 302 . 1 1 31 31 TYR CB C 13 39.2500 0.3 . 1 . . . A 31 TYR CB . 36050 1 303 . 1 1 31 31 TYR CD1 C 13 133.5300 0.3 . 3 . . . A 31 TYR CD1 . 36050 1 304 . 1 1 31 31 TYR CD2 C 13 133.5300 0.3 . 3 . . . A 31 TYR CD2 . 36050 1 305 . 1 1 31 31 TYR CE1 C 13 118.1800 0.3 . 3 . . . A 31 TYR CE1 . 36050 1 306 . 1 1 31 31 TYR CE2 C 13 118.1800 0.3 . 3 . . . A 31 TYR CE2 . 36050 1 307 . 1 1 31 31 TYR N N 15 112.7600 0.2 . 1 . . . A 31 TYR N . 36050 1 308 . 1 1 32 32 TYR H H 1 7.9090 0.02 . 1 . . . A 32 TYR H . 36050 1 309 . 1 1 32 32 TYR HA H 1 4.5920 0.02 . 1 . . . A 32 TYR HA . 36050 1 310 . 1 1 32 32 TYR HB2 H 1 2.8280 0.02 . 1 . . . A 32 TYR HB2 . 36050 1 311 . 1 1 32 32 TYR HB3 H 1 2.7110 0.02 . 1 . . . A 32 TYR HB3 . 36050 1 312 . 1 1 32 32 TYR HD1 H 1 6.8840 0.02 . 3 . . . A 32 TYR HD1 . 36050 1 313 . 1 1 32 32 TYR HD2 H 1 6.8840 0.02 . 3 . . . A 32 TYR HD2 . 36050 1 314 . 1 1 32 32 TYR HE1 H 1 6.5200 0.02 . 3 . . . A 32 TYR HE1 . 36050 1 315 . 1 1 32 32 TYR HE2 H 1 6.5200 0.02 . 3 . . . A 32 TYR HE2 . 36050 1 316 . 1 1 32 32 TYR CA C 13 61.3300 0.3 . 1 . . . A 32 TYR CA . 36050 1 317 . 1 1 32 32 TYR CB C 13 42.7100 0.3 . 1 . . . A 32 TYR CB . 36050 1 318 . 1 1 32 32 TYR CD1 C 13 132.6800 0.3 . 3 . . . A 32 TYR CD1 . 36050 1 319 . 1 1 32 32 TYR CD2 C 13 132.6800 0.3 . 3 . . . A 32 TYR CD2 . 36050 1 320 . 1 1 32 32 TYR CE1 C 13 117.9100 0.3 . 3 . . . A 32 TYR CE1 . 36050 1 321 . 1 1 32 32 TYR CE2 C 13 117.9100 0.3 . 3 . . . A 32 TYR CE2 . 36050 1 322 . 1 1 32 32 TYR N N 15 124.7200 0.2 . 1 . . . A 32 TYR N . 36050 1 323 . 1 1 33 33 SER H H 1 6.6970 0.02 . 1 . . . A 33 SER H . 36050 1 324 . 1 1 33 33 SER HA H 1 5.1900 0.02 . 1 . . . A 33 SER HA . 36050 1 325 . 1 1 33 33 SER HB2 H 1 2.8340 0.02 . 1 . . . A 33 SER HB2 . 36050 1 326 . 1 1 33 33 SER HB3 H 1 3.5400 0.02 . 1 . . . A 33 SER HB3 . 36050 1 327 . 1 1 33 33 SER CA C 13 56.0300 0.3 . 1 . . . A 33 SER CA . 36050 1 328 . 1 1 33 33 SER CB C 13 65.8800 0.3 . 1 . . . A 33 SER CB . 36050 1 329 . 1 1 33 33 SER N N 15 124.4500 0.2 . 1 . . . A 33 SER N . 36050 1 330 . 1 1 34 34 GLN H H 1 9.0720 0.02 . 1 . . . A 34 GLN H . 36050 1 331 . 1 1 34 34 GLN HA H 1 4.8050 0.02 . 1 . . . A 34 GLN HA . 36050 1 332 . 1 1 34 34 GLN HB2 H 1 1.6080 0.02 . 2 . . . A 34 GLN HB2 . 36050 1 333 . 1 1 34 34 GLN HB3 H 1 1.8730 0.02 . 2 . . . A 34 GLN HB3 . 36050 1 334 . 1 1 34 34 GLN HG2 H 1 2.0710 0.02 . 2 . . . A 34 GLN HG2 . 36050 1 335 . 1 1 34 34 GLN HG3 H 1 2.1270 0.02 . 2 . . . A 34 GLN HG3 . 36050 1 336 . 1 1 34 34 GLN HE21 H 1 6.6920 0.02 . 1 . . . A 34 GLN HE21 . 36050 1 337 . 1 1 34 34 GLN HE22 H 1 7.7000 0.02 . 1 . . . A 34 GLN HE22 . 36050 1 338 . 1 1 34 34 GLN CA C 13 54.4800 0.3 . 1 . . . A 34 GLN CA . 36050 1 339 . 1 1 34 34 GLN CB C 13 34.5200 0.3 . 1 . . . A 34 GLN CB . 36050 1 340 . 1 1 34 34 GLN CG C 13 33.9700 0.3 . 1 . . . A 34 GLN CG . 36050 1 341 . 1 1 34 34 GLN N N 15 127.2000 0.2 . 1 . . . A 34 GLN N . 36050 1 342 . 1 1 34 34 GLN NE2 N 15 109.0000 0.2 . 1 . . . A 34 GLN NE2 . 36050 1 343 . 1 1 35 35 CYS H H 1 8.5100 0.02 . 1 . . . A 35 CYS H . 36050 1 344 . 1 1 35 35 CYS HA H 1 5.0410 0.02 . 1 . . . A 35 CYS HA . 36050 1 345 . 1 1 35 35 CYS HB2 H 1 2.8780 0.02 . 1 . . . A 35 CYS HB2 . 36050 1 346 . 1 1 35 35 CYS HB3 H 1 3.0310 0.02 . 1 . . . A 35 CYS HB3 . 36050 1 347 . 1 1 35 35 CYS CA C 13 53.6600 0.3 . 1 . . . A 35 CYS CA . 36050 1 348 . 1 1 35 35 CYS CB C 13 38.9000 0.3 . 1 . . . A 35 CYS CB . 36050 1 349 . 1 1 35 35 CYS N N 15 123.7900 0.2 . 1 . . . A 35 CYS N . 36050 1 350 . 1 1 36 36 LEU H H 1 9.0600 0.02 . 1 . . . A 36 LEU H . 36050 1 351 . 1 1 36 36 LEU HA H 1 4.4930 0.02 . 1 . . . A 36 LEU HA . 36050 1 352 . 1 1 36 36 LEU HB2 H 1 1.5700 0.02 . 1 . . . A 36 LEU HB2 . 36050 1 353 . 1 1 36 36 LEU HB3 H 1 1.5700 0.02 . 1 . . . A 36 LEU HB3 . 36050 1 354 . 1 1 36 36 LEU HG H 1 1.3560 0.02 . 1 . . . A 36 LEU HG . 36050 1 355 . 1 1 36 36 LEU HD11 H 1 0.9740 0.02 . 2 . . . A 36 LEU HD11 . 36050 1 356 . 1 1 36 36 LEU HD12 H 1 0.9740 0.02 . 2 . . . A 36 LEU HD12 . 36050 1 357 . 1 1 36 36 LEU HD13 H 1 0.9740 0.02 . 2 . . . A 36 LEU HD13 . 36050 1 358 . 1 1 36 36 LEU HD21 H 1 0.9250 0.02 . 2 . . . A 36 LEU HD21 . 36050 1 359 . 1 1 36 36 LEU HD22 H 1 0.9250 0.02 . 2 . . . A 36 LEU HD22 . 36050 1 360 . 1 1 36 36 LEU HD23 H 1 0.9250 0.02 . 2 . . . A 36 LEU HD23 . 36050 1 361 . 1 1 36 36 LEU CA C 13 56.3900 0.3 . 1 . . . A 36 LEU CA . 36050 1 362 . 1 1 36 36 LEU CB C 13 47.5000 0.3 . 1 . . . A 36 LEU CB . 36050 1 363 . 1 1 36 36 LEU CG C 13 27.0800 0.3 . 1 . . . A 36 LEU CG . 36050 1 364 . 1 1 36 36 LEU CD1 C 13 23.4200 0.3 . 2 . . . A 36 LEU CD1 . 36050 1 365 . 1 1 36 36 LEU CD2 C 13 25.7300 0.3 . 2 . . . A 36 LEU CD2 . 36050 1 366 . 1 1 36 36 LEU N N 15 135.2900 0.2 . 1 . . . A 36 LEU N . 36050 1 stop_ save_